# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_Z-Trp@MMF_2
_database_code_depnum_ccdc_archive 'CCDC 2255578'
loop_
_audit_author_name
_audit_author_address
'Shohei Tashiro'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2025-05-21 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_audit_creation_date             2025-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'2(C42 H42 Cl6 N6 Pd3), C42 H40 Cl6 N6 Pd3, C42 H41 Cl6 N6 Pd3, 2.75(O), 3(C2 H3 N), 0.861(C12 H10 N2 O), 0.53(C9 H6 N)'
_chemical_formula_sum            'C189.15 H185.84 Cl24 N29.26 O3.62 Pd12'
_chemical_formula_weight         5054.47
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.31918(16)
_cell_length_b                   51.9317(8)
_cell_length_c                   19.4811(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.2660(10)
_cell_angle_gamma                90
_cell_volume                     14483.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    49702
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.3060
_cell_measurement_theta_min      1.8340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)

Empirical absorption correction using spherical harmonics,

 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5029
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.108
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            98794
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.764
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.617
_diffrn_reflns_theta_min         1.846
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.603
_reflns_Friedel_fraction_full    0.676
_reflns_Friedel_fraction_max     0.581
_reflns_number_gt                42894
_reflns_number_total             51420
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku Oxford, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku Oxford, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku Oxford, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         3.821
_refine_diff_density_min         -2.681
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2470
_refine_ls_number_reflns         51420
_refine_ls_number_restraints     1880
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0939
_refine_ls_restrained_S_all      1.209
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2748
_refine_ls_wR_factor_ref         0.2836
_refine_special_details          
;
The occupancy of the guest molecules were refined using free variables.
The structure of the guests was partially assigned based on the electron
density map. For instance, two oxygen atoms of the carboxyl group and
O-CH2-Ph part of the N-protecting group were not observed on the guest
trapped in the (M)-side, and no part other than the indole ring and one
methylene group could be assigned for the guest trapped in the (P)-side.
These missing parts are considered to be severely disordered in the void 
due to the lack of strong interactions with the pore surfaces.
The existence and the structure of the guests were strongly supported by 
the electron density map, although some restraints and constraints were 
applied to the structure.

The occupancy of water molecules was set to 1, 0.75, or 0.5 based on the 
Ueq value. Hydrogen atoms of water molecules could not be located in the 
difference electron density maps.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.84(4)
 0.16(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N11-C71 = N12-C76 = N21-C141 = N22-C146 = N23-C155 = N24-C160
 1.5 with sigma of 0.02
 C67-C70
 1.5 with sigma of 0.02
 N10-C62 = N9-C57
 1.5 with sigma of 0.02
 C77-N12
 1.5 with sigma of 0.02
 C70-N11
 1.5 with sigma of 0.02
 C9A-C10A
 1.5 with sigma of 0.02
 C10A-C11A
 1.5 with sigma of 0.02
 C2A-C9A
 1.5 with sigma of 0.02
 C10A-N2A
 1.5 with sigma of 0.02
 C12A-O1A
 1.5 with sigma of 0.02
 C154-N23
 1.5 with sigma of 0.02
 N22-C147
 1.5 with sigma of 0.02
 C154-C151
 1.5 with sigma of 0.02
 C147-C148
 1.5 with sigma of 0.02
 C7S-C8S
 1.45 with sigma of 0.02
 N4S-C7S
 1.15 with sigma of 0.02
 Pd13-C160
 2.8 with sigma of 0.02
 Pd12-Cl24 \\sim Pd12-Cl25
 with sigma of 0.02
 Cl24-Pd13 \\sim Cl25-Pd13
 with sigma of 0.02
 Pd12-Cl24 \\sim Pd13-Cl24
 with sigma of 0.02
 Cl23-Cl24 \\sim Cl26-Cl24
 with sigma of 0.04
 Cl23-N24 \\sim Cl26-N24
 with sigma of 0.04
 Pd12-N23 \\sim Pd13-N23
 with sigma of 0.02
 Cl23-N23 \\sim Cl26-N23
 with sigma of 0.04
 Pd12-N24 \\sim Pd13-N24
 with sigma of 0.02
 Pd12-Cl23 \\sim Pd13-Cl26
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Cl25 \\sim Pd13 \\sim Cl26: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
Cl23 \\sim Pd12 \\sim Cl24: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
N7A \\sim C84A \\sim C81A \\sim C80A \\sim C79A \\sim C78A \\sim C83A \\sim
C82A \\sim C77A \\sim N12A \\sim C76A \\sim C75A \\sim C74A \\sim C73A \\sim
C72A \\sim C71A \\sim N11A \\sim Pd6A \\sim Cl2A \\sim Cl1A \\sim C70A \\sim
C67A \\sim C68A \\sim C69A \\sim C64A \\sim C65A \\sim C66A \\sim C63A \\sim
N10A: within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 1.7A
Pd12 \\sim Pd13 \\sim Cl26 \\sim Cl23 \\sim Cl24: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 1.7A
C77 \\sim C78: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C73 \\sim C74 \\sim C75 \\sim C76 \\sim C72 \\sim C71 \\sim N12 \\sim N11 \\sim
Pd6 \\sim Cl11 \\sim Cl12 \\sim C70 \\sim C77: within 1.7A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 1.7A
N7 \\sim C84 \\sim C81 \\sim C82 \\sim C83 \\sim C78 \\sim C79 \\sim C80 \\sim
C77 \\sim N12 \\sim Pd6 \\sim Cl12 \\sim Cl11 \\sim N11 \\sim C71 \\sim C72
\\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C70 \\sim C67 \\sim C66 \\sim C65
\\sim C64 \\sim C69 \\sim C68 \\sim C63 \\sim N10: within 1.7A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 1.7A
C62 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C160 \\sim C155 \\sim C156 \\sim C157 \\sim C158 \\sim C159 \\sim N23 \\sim N24
\\sim C154 \\sim C153 \\sim C148 \\sim C149 \\sim C150 \\sim C151 \\sim C152:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C9B \\sim C2B \\sim C1B \\sim N1B \\sim C8B \\sim C3B \\sim C4B \\sim C5B \\sim
C6B \\sim C7B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C6S \\sim C5S \\sim N3S: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
N4S \\sim C7S \\sim C8S: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
C162 \\sim C167 \\sim C166 \\sim C165 \\sim C164 \\sim C163: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(Cl25) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O2W) \\sim Ueq, Uanis(O2X) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N7A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl11) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C84) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl23) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C62) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C146) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C104) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C89) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C165) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 Cl25, Pd13, Cl26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Pd12, Cl23, Cl24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N7A, C84A, C81A, C80A, C79A, C78A, C83A, C82A, C77A, N12A, C76A, C75A, C74A,
 C73A, C72A, C71A, N11A, Pd6A, Cl2A, Cl1A, C70A, C67A, C68A, C69A, C64A, C65A,
 C66A, C63A, N10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Pd12, Pd13, Cl26, Cl23, Cl24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C67, C66, C65, C64, C69, C68, C63
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N9, N10, C57, C62, C61, C60, C59, C58, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C82, C81, C80, C84
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C83, C78, C79
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C77, C78
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N16, C104, C103, C102, C101, C100, C99, N15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C73, C74, C75, C76, C71, C72, N11, N12, Pd6, Cl11, Cl12, C70, C77
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C81, C82, C83, C78, C79, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, C84, C81, C82, C83, C78, C79, C80, C77, N12, Pd6, Cl12, Cl11, N11, C71,
 C72, C73, C74, C75, C76, C70, C67, C66, C65, C64, C69, C68, C63, N10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5A, C6A, C7A, C8A, C3A, C4A, C2A, C1A, N1A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C160, C155, C156, C157, C158, C159, N23, N24, C154, C153, C148, C149, C150,
 C151, C152
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9A, C10A, C11A, N2A, O1A, C12A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C146, C141, C142, C143, C144, C145, N22, N21, C147, C140
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9A, C2A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C164, C165, C166
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C163, C162, C167, C161
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9B, C2B, C1B, N1B, C8B, C3B, C4B, C5B, C6B, C7B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N4S, C7S, C8S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C6S, C5S, N3S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C128, C127, C132, C131, C130, C129
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C107, C108, C109, C110, C111, C106
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(C3A)=Sof(C8A)=Sof(C7A)=Sof(H7AA)=Sof(C6A)=
 Sof(H6A)=Sof(C5A)=Sof(H5AA)=Sof(C4A)=Sof(H4AA)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(C10A)=Sof(H10E)=Sof(O1A)=Sof(N1A)=Sof(H1AA)=Sof(N2A)=Sof(H2AA)=Sof(C12A)=
 Sof(C11A)=FVAR(1)
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7BA)=Sof(C8B)=Sof(C9B)=Sof(N1B)=Sof(H1BA)=
 FVAR(2)
 Sof(Pd6A)=Sof(Cl1A)=Sof(Cl2A)=Sof(N7A)=Sof(H7A)=Sof(N10A)=Sof(H10A)=Sof(N11A)=
 Sof(H11A)=Sof(N12A)=Sof(H12A)=Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C67A)=
 Sof(C66A)=Sof(H66A)=Sof(C65A)=Sof(H65A)=Sof(C64A)=Sof(C69A)=Sof(H69A)=
 Sof(C68A)=Sof(H68A)=Sof(C70A)=Sof(H70C)=Sof(H70D)=Sof(C76A)=Sof(C75A)=
 Sof(H75A)=Sof(C74A)=Sof(H74A)=Sof(C73A)=Sof(H73A)=Sof(C72A)=Sof(H72A)=
 Sof(C71A)=Sof(C77A)=Sof(H77C)=Sof(H77D)=Sof(C79A)=Sof(H79A)=Sof(C80A)=
 Sof(H80A)=Sof(C81A)=Sof(C82A)=Sof(H82A)=Sof(C83A)=Sof(H83A)=Sof(C78A)=
 Sof(C84A)=Sof(H84C)=Sof(H84D)=Sof(O2X)=1-FVAR(3)
 Sof(Pd6)=Sof(Cl11)=Sof(Cl12)=Sof(N7)=Sof(H7)=Sof(N10)=Sof(H10)=Sof(N11)=
 Sof(H11)=Sof(N12)=Sof(H12)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C67)=Sof(C66)=
 Sof(H66)=Sof(C65)=Sof(H65)=Sof(C64)=Sof(C69)=Sof(H69)=Sof(C68)=Sof(H68)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C76)=Sof(C75)=Sof(H75)=Sof(C74)=Sof(H74)=
 Sof(C73)=Sof(H73)=Sof(C72)=Sof(H72)=Sof(C71)=Sof(C77)=Sof(H77A)=Sof(H77B)=
 Sof(C79)=Sof(H79)=Sof(C80)=Sof(H80)=Sof(C81)=Sof(C82)=Sof(H82)=Sof(C83)=
 Sof(H83)=Sof(C78)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(O2W)=FVAR(3)
 Sof(H23A)=Sof(Pd13)=Sof(Cl26)=Sof(Cl25)=1-FVAR(4)
 Sof(Pd12)=Sof(Cl23)=Sof(Cl24)=Sof(H23)=FVAR(4)
 Fixed Sof: O1W(0.75) O3W(0.5) C8S(0.5) H8SA(0.5) H8SB(0.5) H8SC(0.5) C7S(0.5)
 N4S(0.5) N3S(0.5) O4W(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5) C5S(0.5)
7.a Free rotating group:
 Pd6(Cl11,Cl12,N7,N10,N11,N12,C63,C67,C66,C65,C64,C69,C68,C70,C76,C75,C74,C73,
 C72,C71,C77,C79,C80,C81,C82,C83,C78,C84), Pd6A(Cl1A,Cl2A,N7A,N10A,N11A,N12A,
 C63A,C67A,C66A,C65A,C64A,C69A,C68A,C70A,C76A,C75A,C74A,C73A,C72A,C71A,C77A,
 C79A,C80A,C81A,C82A,C83A,C78A,C84A)
7.b Ternary CH refined with riding coordinates:
 N7(H7), N10(H10), N11(H11), N12(H12), N2(H2), N1(H1), N6(H6), N5(H5), N4(H4),
 N3(H3), N8(H8), N9(H9), N14(H14), N13(H13C), N18(H18A), N17(H17A), N16(H16E),
 N15(H15), N19(H19), N20(H20), N21(H21), N22(H22), N23(H23A), N23(H23),
 C10A(H10E), N7A(H7A), N10A(H10A), N11A(H11A), N12A(H12A)
7.c Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C70(H70A,H70B), C77(H77A,H77B), C84(H84A,H84B), C42(H42A,
 H42B), C35(H35A,H35B), C28(H28A,H28B), C21(H21A,H21B), C14(H14E,H14F), C7(H7B,
 H7C), C49(H49A,H49B), C56(H56A,H56B), C126(H12C,H12D), C119(H11B,H11C),
 C112(H11D,H11E), C105(H10C,H10D), C98(H98A,H98B), C91(H91A,H91B), C133(H13A,
 H13B), C140(H14A,H14B), C147(H14C,H14D), C154(H15A,H15B), C161(H16A,H16B),
 C168(H16C,H16D), C9A(H9AA,H9AB), C63A(H63C,H63D), C70A(H70C,H70D), C77A(H77C,
 H77D), C84A(H84C,H84D)
7.d Aromatic/amide H refined with riding coordinates:
 C66(H66), C65(H65), C69(H69), C68(H68), C75(H75), C74(H74), C73(H73),
 C72(H72), C79(H79), C80(H80), C82(H82), C83(H83), C5(H5A), C4(H4A), C3(H3A),
 C2(H2A), C38(H38), C40(H40), C41(H41), C37(H37), C33(H33), C32(H32), C31(H31),
 C30(H30), C23(H23B), C24(H24), C26(H26), C27(H27), C16(H16), C17(H17),
 C18(H18), C19(H19A), C10(H10B), C12(H12B), C13(H13), C9(H9A), C45(H45),
 C46(H46), C47(H47), C51(H51), C55(H55), C54(H54), C52(H52), C60(H60), C59(H59),
  C58(H58), C89(H89), C88(H88), C87(H87), C86(H86), C124(H124), C122(H122),
 C121(H121), C125(H125), C117(H117), C116(H116), C115(H115), C114(H114),
 C110(H110), C108(H108), C107(H107), C111(H111), C103(H103), C102(H102),
 C101(H101), C100(H100), C96(H96), C94(H94), C93(H93), C97(H97), C128(H128),
 C129(H129), C130(H130), C131(H131), C139(H139), C135(H135), C136(H136),
 C138(H138), C145(H145), C144(H144), C143(H143), C142(H142), C150(H150),
 C149(H149), C153(H153), C152(H152), C159(H159), C158(H158), C157(H157),
 C156(H156), C166(H166), C167(H167), C163(H163), C164(H164), C1A(H1A),
 C7A(H7AA), C6A(H6A), C5A(H5AA), C4A(H4AA), N1A(H1AA), N2A(H2AA), C1B(H1B),
 C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7BA), N1B(H1BA), C66A(H66A), C65A(H65A),
 C69A(H69A), C68A(H68A), C75A(H75A), C74A(H74A), C73A(H73A), C72A(H72A),
 C79A(H79A), C80A(H80A), C82A(H82A), C83A(H83A)
7.e Fitted hexagon refined as free rotating group:
 C15(C16,C17,C18,C19,C20), C62(C61,C60,C59,C58,C57), C146(C145,C144,C143,C142,
 C141), C151(C150,C149,C148,C153,C152), C160(C159,C158,C157,C156,C155),
 C165(C166,C167,C162,C163,C164), C3A(C8A,C7A,C6A,C5A,C4A), C3B(C4B,C5B,C6B,C7B,
 C8B)
7.f Idealised Me refined as rotating group:
 C8S(H8SA,H8SB,H8SC), C4S(H4SA,H4SB,H4SC), C2S(H2SA,H2SB,H2SC), C6S(H6SA,H6SB,
 H6SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.76426(5) 0.59904(2) 0.09046(4) 0.0417(2) Uani 1 1 d . . . . .
Pd3 Pd 0.57918(6) 0.60151(2) 0.54098(4) 0.0450(2) Uani 1 1 d . . . . .
Pd2 Pd 0.15650(6) 0.56507(3) 0.22045(5) 0.0535(3) Uani 1 1 d . . . . .
Pd4 Pd 0.46846(7) 0.51031(3) 0.07735(6) 0.0628(3) Uani 1 1 d . . . . .
Pd5 Pd 0.99370(17) 0.42429(3) 0.31218(10) 0.1026(6) Uani 1 1 d . . . . .
Pd6 Pd 0.5564(6) 0.33088(16) 0.1960(9) 0.156(5) Uani 0.305(12) 1 d G . P A 1
Cl11 Cl 0.6389(8) 0.29308(17) 0.2010(11) 0.188(14) Uani 0.305(12) 1 d G U P A 1
Cl12 Cl 0.5483(10) 0.3260(3) 0.0876(9) 0.176(14) Uani 0.305(12) 1 d G . P A 1
N7 N 0.4062(15) 0.5073(2) 0.1634(16) 0.071(6) Uani 0.305(12) 1 d G U P A 1
H7 H 0.352431 0.519355 0.156215 0.086 Uiso 0.305(12) 1 calc R U P A 1
N10 N 0.9838(8) 0.4111(4) 0.2071(16) 0.085(5) Uani 0.305(12) 1 d DG U P A 1
H10 H 1.015297 0.394303 0.197926 0.102 Uiso 0.305(12) 1 calc R U P A 1
N11 N 0.5540(8) 0.33328(18) 0.2876(9) 0.095(5) Uani 0.305(12) 1 d DG U P A 1
H11 H 0.530610 0.316325 0.304432 0.115 Uiso 0.305(12) 1 calc R U P A 1
N12 N 0.4783(6) 0.36540(17) 0.1926(8) 0.093(5) Uani 0.305(12) 1 d DG U P A 1
H12 H 0.427890 0.365046 0.156216 0.112 Uiso 0.305(12) 1 calc R U P A 1
C63 C 0.8872(8) 0.4121(3) 0.1890(13) 0.088(5) Uani 0.305(12) 1 d G U P A 1
H63A H 0.880506 0.408422 0.139257 0.105 Uiso 0.305(12) 1 calc R U P A 1
H63B H 0.865137 0.429903 0.196352 0.105 Uiso 0.305(12) 1 calc R U P A 1
C67 C 0.7186(8) 0.3570(2) 0.3005(8) 0.095(5) Uani 0.305(12) 1 d DG U P A 1
C66 C 0.7712(6) 0.3494(2) 0.2450(9) 0.094(5) Uani 0.305(12) 1 d G U P A 1
H66 H 0.772554 0.331777 0.231723 0.113 Uiso 0.305(12) 1 calc R U P A 1
C65 C 0.8219(6) 0.3675(3) 0.2088(10) 0.093(5) Uani 0.305(12) 1 d G U P A 1
H65 H 0.857835 0.362321 0.170856 0.112 Uiso 0.305(12) 1 calc R U P A 1
C64 C 0.8199(7) 0.3933(3) 0.2282(11) 0.091(5) Uani 0.305(12) 1 d G U P A 1
C69 C 0.7673(9) 0.4009(2) 0.2838(10) 0.093(5) Uani 0.305(12) 1 d G U P A 1
H69 H 0.765987 0.418468 0.297058 0.111 Uiso 0.305(12) 1 calc R U P A 1
C68 C 0.7166(10) 0.3827(2) 0.3199(8) 0.094(5) Uani 0.305(12) 1 d G U P A 1
H68 H 0.680598 0.387925 0.357914 0.113 Uiso 0.305(12) 1 calc R U P A 1
C70 C 0.6423(10) 0.3386(2) 0.3271(8) 0.097(5) Uani 0.305(12) 1 d DG U P A 1
H70A H 0.672926 0.321731 0.335313 0.116 Uiso 0.305(12) 1 calc R U P A 1
H70B H 0.624080 0.345176 0.372553 0.116 Uiso 0.305(12) 1 calc R U P A 1
C76 C 0.4404(7) 0.36750(18) 0.2626(9) 0.096(5) Uani 0.305(12) 1 d DG U P A 1
C75 C 0.3610(8) 0.3817(2) 0.2772(11) 0.099(5) Uani 0.305(12) 1 d G U P A 1
H75 H 0.329634 0.391081 0.241769 0.119 Uiso 0.305(12) 1 calc R U P A 1
C74 C 0.3276(12) 0.3822(3) 0.3436(12) 0.101(5) Uani 0.305(12) 1 d G U P A 1
H74 H 0.273257 0.391940 0.353526 0.121 Uiso 0.305(12) 1 calc R U P A 1
C73 C 0.3735(14) 0.3685(3) 0.3955(11) 0.101(5) Uani 0.305(12) 1 d G U P A 1
H73 H 0.350671 0.368898 0.440935 0.121 Uiso 0.305(12) 1 calc R U P A 1
C72 C 0.4529(13) 0.3543(3) 0.3810(9) 0.099(5) Uani 0.305(12) 1 d G U P A 1
H72 H 0.484393 0.344972 0.416466 0.119 Uiso 0.305(12) 1 calc R U P A 1
C71 C 0.4864(9) 0.3538(2) 0.3145(9) 0.097(5) Uani 0.305(12) 1 d DG U P A 1
C77 C 0.5542(6) 0.38528(17) 0.1774(7) 0.088(5) Uani 0.305(12) 1 d DG U P A 1
H77A H 0.580403 0.382408 0.131423 0.106 Uiso 0.305(12) 1 calc R U P A 1
H77B H 0.605427 0.384487 0.212290 0.106 Uiso 0.305(12) 1 calc R U P A 1
C79 C 0.4430(9) 0.4210(2) 0.1262(9) 0.080(5) Uani 0.305(12) 1 d G U P A 1
H79 H 0.436908 0.410745 0.085939 0.096 Uiso 0.305(12) 1 calc R U P A 1
C80 C 0.3948(11) 0.4441(2) 0.1307(11) 0.078(5) Uani 0.305(12) 1 d G U P A 1
H80 H 0.355796 0.449659 0.093561 0.094 Uiso 0.305(12) 1 calc R U P A 1
C81 C 0.4037(11) 0.45904(19) 0.1897(12) 0.076(5) Uani 0.305(12) 1 d G U P A 1
C82 C 0.4607(12) 0.45089(17) 0.2440(11) 0.079(5) Uani 0.305(12) 1 d G U P A 1
H82 H 0.466830 0.461140 0.284290 0.094 Uiso 0.305(12) 1 calc R U P A 1
C83 C 0.5089(10) 0.42772(16) 0.2395(9) 0.081(5) Uani 0.305(12) 1 d G U P A 1
H83 H 0.547863 0.422117 0.276690 0.097 Uiso 0.305(12) 1 calc R U P A 1
C78 C 0.5000(8) 0.41278(17) 0.1806(8) 0.083(5) Uani 0.305(12) 1 d G U P A 1
C84 C 0.3552(13) 0.4825(2) 0.1934(14) 0.073(5) Uani 0.305(12) 1 d G U P A 1
H84A H 0.341549 0.485913 0.242145 0.088 Uiso 0.305(12) 1 calc R U P A 1
H84B H 0.294596 0.480510 0.168560 0.088 Uiso 0.305(12) 1 calc R U P A 1
Pd7 Pd 0.73875(5) 0.57582(2) -0.07311(4) 0.0409(2) Uani 1 1 d . . . . .
Pd9 Pd 0.92501(6) 0.57329(2) -0.52367(4) 0.0444(2) Uani 1 1 d . . . . .
Pd8 Pd 1.34710(6) 0.60959(3) -0.20278(5) 0.0549(3) Uani 1 1 d . . . . .
Pd10 Pd 1.03603(7) 0.66447(3) -0.05852(6) 0.0582(3) Uani 1 1 d . . . . .
Pd11 Pd 0.5090(2) 0.74865(4) -0.29445(10) 0.1184(8) Uani 1 1 d . . . . .
Pd12 Pd 0.9687(10) 0.83406(17) -0.1645(7) 0.210(4) Uani 0.49(3) 1 d D U P B 1
Cl2 Cl 0.73739(18) 0.55517(7) 0.08866(13) 0.0471(7) Uani 1 1 d . . . . .
Cl1 Cl 0.92438(17) 0.59485(8) 0.08634(13) 0.0496(8) Uani 1 1 d . . . . .
Cl6 Cl 0.6413(2) 0.56239(8) 0.51193(16) 0.0524(8) Uani 1 1 d . . . . .
Cl5 Cl 0.5036(2) 0.58458(8) 0.63417(14) 0.0526(8) Uani 1 1 d . . . . .
Cl4 Cl 0.1897(2) 0.53315(10) 0.29959(18) 0.0663(10) Uani 1 1 d . . . . .
Cl3 Cl 0.1223(3) 0.53646(9) 0.13497(18) 0.0668(10) Uani 1 1 d . . . . .
Cl7 Cl 0.3298(2) 0.51189(13) 0.0163(2) 0.0846(14) Uani 1 1 d . . . . .
Cl8 Cl 0.5556(2) 0.50338(9) -0.01847(18) 0.0625(9) Uani 1 1 d . . . . .
Cl9 Cl 1.0322(6) 0.43718(13) 0.4200(3) 0.124(3) Uani 1 1 d . . . . .
Cl10 Cl 0.9538(8) 0.38344(13) 0.3482(5) 0.159(4) Uani 1 1 d . . . . .
Cl14 Cl 0.76596(19) 0.61966(7) -0.07089(14) 0.0464(7) Uani 1 1 d . . . . .
Cl13 Cl 0.57900(17) 0.58032(7) -0.06888(13) 0.0474(8) Uani 1 1 d . . . . .
Cl18 Cl 0.8637(2) 0.61264(7) -0.49405(15) 0.0515(7) Uani 1 1 d . . . . .
Cl17 Cl 1.0010(2) 0.59026(8) -0.61658(14) 0.0541(8) Uani 1 1 d . . . . .
Cl16 Cl 1.3144(2) 0.64107(10) -0.28227(18) 0.0651(10) Uani 1 1 d . . . . .
Cl15 Cl 1.3803(3) 0.63830(10) -0.11775(17) 0.0661(10) Uani 1 1 d . . . . .
Cl19 Cl 1.1750(2) 0.66388(11) 0.0033(2) 0.0768(12) Uani 1 1 d . . . . .
Cl20 Cl 0.9480(2) 0.67138(9) 0.03627(17) 0.0632(10) Uani 1 1 d . . . . .
Cl21 Cl 0.4734(13) 0.7357(2) -0.4031(4) 0.241(8) Uani 1 1 d . . . . .
Cl22 Cl 0.5545(12) 0.78752(17) -0.3355(5) 0.204(6) Uani 1 1 d . . . . .
Cl23 Cl 0.887(2) 0.8732(3) -0.171(2) 0.219(11) Uani 0.49(3) 1 d D U P B 1
Cl24 Cl 0.973(2) 0.8323(6) -0.042(2) 0.219(10) Uani 0.49(3) 1 d . . P B 1
O1W O 1.241(3) 0.4627(8) 0.336(2) 0.218(19) Uani 0.75 1 d . . P . .
O3W O 0.271(2) 0.7146(13) -0.3137(18) 0.17(2) Uani 0.5 1 d . . P . .
N2 N 0.6256(7) 0.6060(3) 0.0826(5) 0.053(3) Uani 1 1 d . . . . .
H2 H 0.599433 0.595152 0.044452 0.063 Uiso 1 1 calc R U . . .
N1 N 0.7757(6) 0.6382(2) 0.0966(5) 0.040(2) Uani 1 1 d . . . . .
H1 H 0.822121 0.643175 0.061344 0.048 Uiso 1 1 calc R U . . .
N6 N 0.6449(7) 0.6189(2) 0.4617(5) 0.047(3) Uani 1 1 d . . . . .
H6 H 0.711668 0.613263 0.463826 0.056 Uiso 1 1 calc R U . . .
N5 N 0.5294(8) 0.6382(3) 0.5600(5) 0.050(3) Uani 1 1 d . . . . .
H5 H 0.546309 0.642169 0.608907 0.060 Uiso 1 1 calc R U . . .
N4 N 0.1897(6) 0.5926(3) 0.2915(4) 0.056(3) Uani 1 1 d . . . . .
H4 H 0.162414 0.587531 0.336264 0.067 Uiso 1 1 calc R U . . .
N3 N 0.1207(6) 0.5959(3) 0.1607(5) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.054937 0.592499 0.144917 0.065 Uiso 1 1 calc R U . . .
N8 N 0.5892(7) 0.5105(3) 0.1368(5) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.635665 0.522105 0.114971 0.070 Uiso 1 1 calc R U . . .
N9 N 1.0441(10) 0.4586(3) 0.2734(7) 0.069(3) Uani 1 1 d D . . . .
H9 H 1.106055 0.461534 0.296897 0.082 Uiso 1 1 calc R U . . .
N14 N 0.8779(5) 0.5680(2) -0.0642(4) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.903559 0.578618 -0.025253 0.046 Uiso 1 1 calc R U . . .
N13 N 0.7252(7) 0.5366(2) -0.0791(4) 0.045(3) Uani 1 1 d . . . . .
H13C H 0.678806 0.531563 -0.043825 0.054 Uiso 1 1 calc R U . . .
N18 N 0.8588(7) 0.5570(2) -0.4442(4) 0.049(3) Uani 1 1 d . . . . .
H18A H 0.792435 0.562935 -0.446835 0.059 Uiso 1 1 calc R U . . .
N17 N 0.9739(7) 0.5371(2) -0.5421(5) 0.048(3) Uani 1 1 d . . . . .
H17A H 0.955873 0.533128 -0.590905 0.058 Uiso 1 1 calc R U . . .
N16 N 1.3134(7) 0.5813(3) -0.2717(6) 0.055(2) Uani 1 1 d . . . . .
H16E H 1.341659 0.585911 -0.316516 0.066 Uiso 1 1 calc R U . . .
N15 N 1.3808(7) 0.5788(3) -0.1422(6) 0.058(2) Uani 1 1 d . . . . .
H15 H 1.447041 0.581977 -0.127280 0.070 Uiso 1 1 calc R U . . .
N19 N 1.1011(8) 0.6597(3) -0.1485(7) 0.066(3) Uani 1 1 d . . . . .
H19 H 1.143696 0.644617 -0.140843 0.079 Uiso 1 1 calc R U . . .
N20 N 0.9178(7) 0.6647(3) -0.1195(5) 0.054(3) Uani 1 1 d . . . . .
H20 H 0.871293 0.653402 -0.096578 0.065 Uiso 1 1 calc R U . . .
N21 N 0.4613(12) 0.7161(4) -0.2576(8) 0.096(5) Uani 1 1 d D . . . .
H21 H 0.398717 0.713650 -0.280489 0.115 Uiso 1 1 calc R U . . .
N22 N 0.5479(11) 0.7591(3) -0.1936(10) 0.091(4) Uani 1 1 d D . . . .
H22 H 0.527635 0.777351 -0.186302 0.110 Uiso 1 1 calc R U . . .
N23 N 0.977(2) 0.8351(5) -0.2654(17) 0.174(6) Uani 1 1 d D U . . .
H23A H 1.006106 0.851581 -0.281154 0.209 Uiso 0.51(3) 1 calc R U P B 2
H23 H 1.006479 0.851883 -0.278340 0.209 Uiso 0.49(3) 1 calc R U P B 1
N24 N 1.024(2) 0.8017(5) -0.1866(17) 0.184(7) Uani 1 1 d D U . . .
N1S N 0.6610(9) 0.6403(3) -0.3242(5) 0.056(3) Uani 1 1 d . . . . .
N2S N 0.8422(9) 0.5350(3) 0.3388(6) 0.069(4) Uani 1 1 d . . . . .
C8S C 0.643(3) 0.4944(7) 0.4338(17) 0.094(10) Uani 0.5 1 d D U P . .
H8SA H 0.586212 0.503972 0.421425 0.141 Uiso 0.5 1 calc R U P . .
H8SB H 0.695210 0.500820 0.407004 0.141 Uiso 0.5 1 calc R U P . .
H8SC H 0.657304 0.496587 0.482841 0.141 Uiso 0.5 1 calc R U P . .
C6 C 0.6139(8) 0.6336(3) 0.0621(5) 0.050(3) Uani 1 1 d . . . . .
C5 C 0.5310(9) 0.6432(3) 0.0282(6) 0.064(5) Uani 1 1 d . . . . .
H5A H 0.483774 0.631598 0.012898 0.077 Uiso 1 1 calc R U . . .
C4 C 0.5209(12) 0.6667(4) 0.0187(8) 0.064(4) Uani 1 1 d . . . . .
H4A H 0.462495 0.672973 0.001804 0.077 Uiso 1 1 calc R U . . .
C3 C 0.5953(11) 0.6843(4) 0.0327(8) 0.067(4) Uani 1 1 d . . . . .
H3A H 0.587814 0.702134 0.022753 0.081 Uiso 1 1 calc R U . . .
C2 C 0.6772(12) 0.6753(4) 0.0605(7) 0.064(4) Uani 1 1 d . . . . .
H2A H 0.727159 0.686869 0.070242 0.077 Uiso 1 1 calc R U . . .
C1 C 0.6875(9) 0.6499(3) 0.0743(5) 0.051(3) Uani 1 1 d . . . . .
C42 C 0.8143(10) 0.6486(4) 0.1649(6) 0.059(4) Uani 1 1 d . . . . .
H42A H 0.879775 0.642809 0.171528 0.071 Uiso 1 1 calc R U . . .
H42B H 0.814315 0.667655 0.163435 0.071 Uiso 1 1 calc R U . . .
C38 C 0.7898(8) 0.6185(3) 0.2594(6) 0.050(3) Uani 1 1 d . . . . .
H38 H 0.844929 0.610178 0.244709 0.060 Uiso 1 1 calc R U . . .
C39 C 0.7581(8) 0.6398(3) 0.2248(5) 0.052(4) Uani 1 1 d . . . . .
C40 C 0.6771(8) 0.6512(3) 0.2416(6) 0.051(3) Uani 1 1 d . . . . .
H40 H 0.655550 0.665854 0.216921 0.061 Uiso 1 1 calc R U . . .
C41 C 0.6241(9) 0.6412(3) 0.2961(6) 0.057(4) Uani 1 1 d . . . . .
H41 H 0.566987 0.649215 0.307857 0.068 Uiso 1 1 calc R U . . .
C36 C 0.6552(9) 0.6200(3) 0.3318(5) 0.060(4) Uani 1 1 d . . . . .
C37 C 0.7430(10) 0.6087(3) 0.3157(6) 0.058(4) Uani 1 1 d . . . . .
H37 H 0.768593 0.594999 0.342396 0.070 Uiso 1 1 calc R U . . .
C35 C 0.6041(10) 0.6100(3) 0.3933(5) 0.050(3) Uani 1 1 d . U . . .
H35A H 0.604928 0.590934 0.392143 0.060 Uiso 1 1 calc R U . . .
H35B H 0.538072 0.615576 0.389728 0.060 Uiso 1 1 calc R U . . .
C34 C 0.6440(10) 0.6458(3) 0.4736(8) 0.059(4) Uani 1 1 d . . . . .
C33 C 0.7061(14) 0.6645(4) 0.4411(7) 0.078(5) Uani 1 1 d . . . . .
H33 H 0.756801 0.658394 0.414901 0.094 Uiso 1 1 calc R U . . .
C32 C 0.693(2) 0.6894(4) 0.4475(11) 0.094(7) Uani 1 1 d . . . . .
H32 H 0.725385 0.700706 0.417955 0.113 Uiso 1 1 calc R U . . .
C31 C 0.642(2) 0.6984(5) 0.4899(12) 0.104(8) Uani 1 1 d . . . . .
H31 H 0.643735 0.716451 0.498302 0.125 Uiso 1 1 calc R U . . .
C30 C 0.5758(13) 0.6825(3) 0.5287(11) 0.075(5) Uani 1 1 d . . . . .
H30 H 0.529881 0.689204 0.558281 0.090 Uiso 1 1 calc R U . . .
C29 C 0.5898(13) 0.6555(4) 0.5160(7) 0.071(5) Uani 1 1 d . . . . .
C28 C 0.4238(10) 0.6403(4) 0.5535(6) 0.061(4) Uani 1 1 d . . . . .
H28A H 0.394843 0.631013 0.591894 0.073 Uiso 1 1 calc R U . . .
H28B H 0.405313 0.658675 0.556455 0.073 Uiso 1 1 calc R U . . .
C23 C 0.3332(10) 0.5929(3) 0.4255(7) 0.057(4) Uani 1 1 d . . . . .
H23B H 0.315782 0.575291 0.425405 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3617(7) 0.6041(4) 0.4843(6) 0.054(4) Uani 1 1 d . . . . .
H24 H 0.362992 0.594193 0.525343 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3889(9) 0.6294(4) 0.4869(6) 0.059(4) Uani 1 1 d . . . . .
C26 C 0.3854(9) 0.6434(3) 0.4263(8) 0.058(3) Uani 1 1 d . . . . .
H26 H 0.403485 0.660990 0.427528 0.069 Uiso 1 1 calc R U . . .
C27 C 0.3579(9) 0.6333(4) 0.3667(7) 0.062(4) Uani 1 1 d . . . . .
H27 H 0.357427 0.643524 0.326183 0.075 Uiso 1 1 calc R U . . .
C22 C 0.3289(8) 0.6069(4) 0.3640(6) 0.065(5) Uani 1 1 d . . . . .
C21 C 0.2960(9) 0.5935(4) 0.3004(6) 0.062(4) Uani 1 1 d . . . . .
H21A H 0.320093 0.575587 0.301275 0.074 Uiso 1 1 calc R U . . .
H21B H 0.322594 0.602213 0.260185 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1160(6) 0.61851(18) 0.2008(4) 0.056(3) Uani 1 1 d G U . . .
C16 C 0.0825(6) 0.6418(2) 0.1748(3) 0.061(4) Uani 1 1 d G . . . .
H16 H 0.061995 0.642936 0.128219 0.073 Uiso 1 1 calc R U . . .
C17 C 0.0791(7) 0.66330(17) 0.2171(5) 0.069(4) Uani 1 1 d G . . . .
H17 H 0.056192 0.679185 0.199342 0.083 Uiso 1 1 calc R U . . .
C18 C 0.1091(7) 0.66158(17) 0.2853(5) 0.079(5) Uani 1 1 d G . . . .
H18 H 0.106742 0.676297 0.314131 0.095 Uiso 1 1 calc R U . . .
C19 C 0.1426(7) 0.6383(2) 0.3112(3) 0.078(5) Uani 1 1 d G . . . .
H19A H 0.163097 0.637159 0.357797 0.094 Uiso 1 1 calc R U . . .
C20 C 0.1460(5) 0.61680(17) 0.2689(4) 0.045(3) Uani 1 1 d G U . . .
C14 C 0.1749(8) 0.5992(4) 0.0958(6) 0.059(4) Uani 1 1 d . . . . .
H14E H 0.158772 0.584958 0.063702 0.071 Uiso 1 1 calc R U . . .
H14F H 0.156443 0.615559 0.073392 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3291(9) 0.5782(3) 0.0962(6) 0.056(4) Uani 1 1 d . . . . .
H10B H 0.300104 0.563042 0.078900 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2785(7) 0.5992(4) 0.1094(5) 0.055(4) Uani 1 1 d . . . . .
C12 C 0.3223(8) 0.6226(4) 0.1348(6) 0.057(4) Uani 1 1 d . . . . .
H12B H 0.288906 0.638237 0.139729 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4164(8) 0.6203(3) 0.1514(6) 0.052(3) Uani 1 1 d . . . . .
H13 H 0.446282 0.634505 0.173584 0.062 Uiso 1 1 calc R U . . .
C8 C 0.4687(8) 0.5993(2) 0.1382(6) 0.041(2) Uani 1 1 d . U . . .
C9 C 0.4257(10) 0.5792(4) 0.1085(7) 0.060(4) Uani 1 1 d . . . . .
H9A H 0.462443 0.564875 0.095136 0.072 Uiso 1 1 calc R U . . .
C7 C 0.5761(7) 0.5984(3) 0.1489(5) 0.047(3) Uani 1 1 d . . . . .
H7B H 0.595001 0.610273 0.186352 0.056 Uiso 1 1 calc R U . . .
H7C H 0.595290 0.580746 0.162454 0.056 Uiso 1 1 calc R U . . .
C43 C 0.4700(9) 0.5231(4) 0.2216(8) 0.067(4) Uani 1 1 d . . . . .
C44 C 0.4467(12) 0.5336(4) 0.2824(8) 0.075(5) Uani 1 1 d . . . . .
C45 C 0.5134(12) 0.5405(4) 0.3310(9) 0.073(5) Uani 1 1 d . . . . .
H45 H 0.495703 0.544886 0.376242 0.088 Uiso 1 1 calc R U . . .
C46 C 0.6074(9) 0.5412(3) 0.3131(8) 0.059(4) Uani 1 1 d . . . . .
H46 H 0.653981 0.547688 0.343891 0.071 Uiso 1 1 calc R U . . .
C47 C 0.6299(9) 0.5321(3) 0.2499(7) 0.056(3) Uani 1 1 d . . . . .
H47 H 0.693093 0.532656 0.236156 0.068 Uiso 1 1 calc R U . . .
C48 C 0.5619(10) 0.5220(3) 0.2046(8) 0.059(4) Uani 1 1 d . . . . .
C49 C 0.6302(9) 0.4844(4) 0.1431(8) 0.061(4) Uani 1 1 d . . . . .
H49A H 0.637670 0.477264 0.096366 0.073 Uiso 1 1 calc R U . . .
H49B H 0.585291 0.473189 0.167015 0.073 Uiso 1 1 calc R U . . .
C51 C 0.8039(11) 0.4919(3) 0.1470(8) 0.062(4) Uani 1 1 d . . . . .
H51 H 0.800091 0.497860 0.100948 0.075 Uiso 1 1 calc R U . . .
C50 C 0.7241(10) 0.4827(3) 0.1811(7) 0.054(3) Uani 1 1 d . . . . .
C55 C 0.7287(10) 0.4749(3) 0.2469(8) 0.064(4) Uani 1 1 d . . . . .
H55 H 0.673083 0.470386 0.269800 0.076 Uiso 1 1 calc R U . . .
C54 C 0.8181(12) 0.4732(3) 0.2831(10) 0.069(4) Uani 1 1 d . . . . .
H54 H 0.822793 0.466278 0.328188 0.083 Uiso 1 1 calc R U . . .
C53 C 0.9000(9) 0.4825(3) 0.2484(9) 0.059(4) Uani 1 1 d . . . . .
C52 C 0.8850(11) 0.4916(4) 0.1825(9) 0.069(4) Uani 1 1 d . . . . .
H52 H 0.937676 0.498496 0.160084 0.082 Uiso 1 1 calc R U . . .
C56 C 0.9878(11) 0.4820(3) 0.2870(9) 0.066(4) Uani 1 1 d . . . . .
H56A H 0.974813 0.482876 0.336637 0.079 Uiso 1 1 calc R U . . .
H56B H 1.024747 0.497439 0.275086 0.079 Uiso 1 1 calc R U . . .
C62 C 1.0210(6) 0.43272(16) 0.1718(5) 0.048(2) Uani 1 1 d DG U . . .
C61 C 1.0335(8) 0.4281(2) 0.1023(5) 0.077(3) Uani 1 1 d G U . A .
C60 C 1.0885(9) 0.4446(3) 0.0642(4) 0.084(3) Uani 1 1 d G U . A .
H60 H 1.097019 0.441439 0.016716 0.101 Uiso 1 1 calc R U . . .
C59 C 1.1310(8) 0.4657(2) 0.0956(6) 0.083(3) Uani 1 1 d G U . A .
H59 H 1.168635 0.477006 0.069541 0.099 Uiso 1 1 calc R U . . .
C58 C 1.1185(7) 0.47035(18) 0.1651(6) 0.072(3) Uani 1 1 d G U . A .
H58 H 1.147609 0.484789 0.186497 0.087 Uiso 1 1 calc R U . . .
C57 C 1.0635(7) 0.45385(19) 0.2031(4) 0.069(3) Uani 1 1 d DG U . A .
C90 C 0.8880(8) 0.5422(3) -0.0457(6) 0.047(3) Uani 1 1 d . . . . .
C89 C 0.9692(8) 0.5320(3) -0.0102(7) 0.058(3) Uani 1 1 d . U . . .
H89 H 1.017434 0.543391 0.004605 0.070 Uiso 1 1 calc R U . . .
C88 C 0.9780(10) 0.5066(4) 0.0025(7) 0.064(4) Uani 1 1 d . . . . .
H88 H 1.033803 0.500221 0.023620 0.077 Uiso 1 1 calc R U . . .
C87 C 0.9049(14) 0.4892(4) -0.0155(9) 0.078(5) Uani 1 1 d . . . . .
H87 H 0.912630 0.471240 -0.008949 0.093 Uiso 1 1 calc R U . . .
C86 C 0.8226(10) 0.4990(4) -0.0425(7) 0.062(4) Uani 1 1 d . . . . .
H86 H 0.771020 0.487888 -0.051738 0.075 Uiso 1 1 calc R U . . .
C85 C 0.8158(9) 0.5253(3) -0.0563(6) 0.049(3) Uani 1 1 d . . . . .
C126 C 0.6894(7) 0.5263(3) -0.1450(6) 0.047(3) Uani 1 1 d . . . . .
H12C H 0.623128 0.531354 -0.151504 0.056 Uiso 1 1 calc R U . . .
H12D H 0.692210 0.507239 -0.143875 0.056 Uiso 1 1 calc R U . . .
C124 C 0.8261(10) 0.5245(3) -0.2243(6) 0.055(3) Uani 1 1 d . . . . .
H124 H 0.847802 0.509381 -0.201342 0.066 Uiso 1 1 calc R U . . .
C123 C 0.7443(8) 0.5359(3) -0.2047(6) 0.048(3) Uani 1 1 d . . . . .
C122 C 0.7092(8) 0.5563(3) -0.2444(6) 0.051(3) Uani 1 1 d . . . . .
H122 H 0.649912 0.563513 -0.234939 0.061 Uiso 1 1 calc R U . . .
C121 C 0.7621(7) 0.5661(3) -0.2983(6) 0.043(3) Uani 1 1 d . . . . .
H121 H 0.738775 0.580445 -0.323601 0.051 Uiso 1 1 calc R U . . .
C120 C 0.8459(8) 0.5557(3) -0.3158(6) 0.046(3) Uani 1 1 d . . . . .
C125 C 0.8773(9) 0.5349(3) -0.2777(6) 0.051(3) Uani 1 1 d . . . . .
H125 H 0.935830 0.527419 -0.288138 0.061 Uiso 1 1 calc R U . . .
C119 C 0.8983(7) 0.5656(3) -0.3766(7) 0.053(3) Uani 1 1 d . . . . .
H11B H 0.898221 0.584621 -0.375283 0.063 Uiso 1 1 calc R U . . .
H11C H 0.963996 0.559763 -0.372464 0.063 Uiso 1 1 calc R U . . .
C118 C 0.8578(9) 0.5279(3) -0.4552(7) 0.059(4) Uani 1 1 d . . . . .
C117 C 0.7993(10) 0.5115(3) -0.4204(7) 0.059(4) Uani 1 1 d . . . . .
H117 H 0.753559 0.518440 -0.391152 0.070 Uiso 1 1 calc R U . . .
C116 C 0.8062(13) 0.4863(4) -0.4273(10) 0.078(5) Uani 1 1 d . . . . .
H116 H 0.766465 0.475208 -0.402338 0.093 Uiso 1 1 calc R U . . .
C115 C 0.8731(15) 0.4757(4) -0.4722(10) 0.078(5) Uani 1 1 d . . . . .
H115 H 0.880141 0.457592 -0.477103 0.094 Uiso 1 1 calc R U . . .
C114 C 0.9278(15) 0.4928(4) -0.5088(9) 0.082(6) Uani 1 1 d . . . . .
H114 H 0.970121 0.486248 -0.541353 0.098 Uiso 1 1 calc R U . . .
C113 C 0.9222(10) 0.5179(3) -0.4993(7) 0.057(4) Uani 1 1 d . . . . .
C112 C 1.0776(9) 0.5327(3) -0.5365(7) 0.057(4) Uani 1 1 d . . . . .
H11D H 1.108479 0.540529 -0.576327 0.068 Uiso 1 1 calc R U . . .
H11E H 1.090813 0.513944 -0.536758 0.068 Uiso 1 1 calc R U . . .
C110 C 1.1134(10) 0.5303(4) -0.4074(7) 0.066(3) Uani 1 1 d . . . . .
H110 H 1.092072 0.512973 -0.406298 0.079 Uiso 1 1 calc R U . . .
C109 C 1.1161(9) 0.5447(3) -0.4696(6) 0.056(3) Uani 1 1 d . . . . .
C108 C 1.1463(10) 0.5702(4) -0.4695(7) 0.065(3) Uani 1 1 d . . . . .
H108 H 1.147703 0.579723 -0.511127 0.079 Uiso 1 1 calc R U . . .
C107 C 1.1748(7) 0.5818(4) -0.4071(6) 0.056(3) Uani 1 1 d . . . . .
H107 H 1.194199 0.599295 -0.406426 0.067 Uiso 1 1 calc R U . . .
C106 C 1.1745(8) 0.5680(3) -0.3480(6) 0.054(3) Uani 1 1 d . . . . .
C111 C 1.1446(8) 0.5434(3) -0.3468(6) 0.058(3) Uani 1 1 d . . . . .
H111 H 1.144191 0.534535 -0.304186 0.069 Uiso 1 1 calc R U . . .
C105 C 1.2071(8) 0.5807(4) -0.2824(7) 0.064(5) Uani 1 1 d . . . . .
H10C H 1.179194 0.571604 -0.243218 0.077 Uiso 1 1 calc R U . . .
H10D H 1.183523 0.598661 -0.282075 0.077 Uiso 1 1 calc R U . . .
C104 C 1.3566(7) 0.5559(3) -0.2479(6) 0.0503(19) Uani 1 1 d . U . . .
C103 C 1.3600(8) 0.5364(3) -0.2913(8) 0.062(2) Uani 1 1 d . U . . .
H103 H 1.340682 0.538087 -0.338066 0.074 Uiso 1 1 calc R U . . .
C102 C 1.3933(12) 0.5134(4) -0.2646(9) 0.073(3) Uani 1 1 d . U . . .
H102 H 1.395121 0.498566 -0.292941 0.088 Uiso 1 1 calc R U . . .
C101 C 1.4251(12) 0.5119(4) -0.1946(9) 0.076(3) Uani 1 1 d . U . . .
H101 H 1.448386 0.496084 -0.176432 0.091 Uiso 1 1 calc R U . . .
C100 C 1.4217(12) 0.5328(4) -0.1553(9) 0.072(3) Uani 1 1 d . U . . .
H100 H 1.444272 0.531973 -0.109090 0.087 Uiso 1 1 calc R U . . .
C99 C 1.3845(7) 0.5567(3) -0.1814(7) 0.056(2) Uani 1 1 d . U . . .
C98 C 1.3284(7) 0.5760(4) -0.0753(6) 0.059(4) Uani 1 1 d . . . . .
H98A H 1.348065 0.559942 -0.051527 0.071 Uiso 1 1 calc R U . . .
H98B H 1.342877 0.590704 -0.044612 0.071 Uiso 1 1 calc R U . . .
C96 C 1.1805(7) 0.5544(4) -0.1156(6) 0.055(4) Uani 1 1 d . . . . .
H96 H 1.215218 0.539018 -0.120823 0.066 Uiso 1 1 calc R U . . .
C95 C 1.2241(7) 0.5751(3) -0.0916(5) 0.054(4) Uani 1 1 d . . . . .
C94 C 1.1736(8) 0.5976(3) -0.0783(5) 0.051(3) Uani 1 1 d . . . . .
H94 H 1.204549 0.612491 -0.061287 0.061 Uiso 1 1 calc R U . . .
C93 C 1.0779(7) 0.5978(3) -0.0903(6) 0.049(3) Uani 1 1 d . . . . .
H93 H 1.043038 0.612774 -0.079858 0.059 Uiso 1 1 calc R U . . .
C92 C 1.0320(8) 0.5763(3) -0.1173(5) 0.051(3) Uani 1 1 d . . . . .
C97 C 1.0836(8) 0.5543(4) -0.1339(6) 0.056(4) Uani 1 1 d . . . . .
H97 H 1.055224 0.539950 -0.156367 0.067 Uiso 1 1 calc R U . . .
C91 C 0.9300(7) 0.5755(3) -0.1274(6) 0.048(3) Uani 1 1 d . . . . .
H91A H 0.914499 0.563100 -0.164478 0.058 Uiso 1 1 calc R U . . .
H91B H 0.908154 0.592717 -0.142759 0.058 Uiso 1 1 calc R U . . .
C127 C 1.0346(9) 0.6512(3) -0.2005(8) 0.061(4) Uani 1 1 d . . . . .
C128 C 1.0611(9) 0.6410(4) -0.2666(8) 0.062(4) Uani 1 1 d . . . . .
H128 H 1.124647 0.640714 -0.279478 0.075 Uiso 1 1 calc R U . . .
C129 C 0.9916(10) 0.6318(4) -0.3105(8) 0.067(4) Uani 1 1 d . . . . .
H129 H 1.007888 0.624494 -0.353237 0.080 Uiso 1 1 calc R U . . .
C130 C 0.9006(10) 0.6331(4) -0.2933(7) 0.062(4) Uani 1 1 d . . . . .
H130 H 0.853860 0.627363 -0.325064 0.074 Uiso 1 1 calc R U . . .
C131 C 0.8747(9) 0.6426(3) -0.2301(7) 0.056(3) Uani 1 1 d . . . . .
H131 H 0.810993 0.642227 -0.217588 0.067 Uiso 1 1 calc R U . . .
C132 C 0.9392(9) 0.6522(3) -0.1867(7) 0.054(3) Uani 1 1 d . . . . .
C133 C 0.8763(11) 0.6899(3) -0.1247(8) 0.058(3) Uani 1 1 d . . . . .
H13A H 0.920457 0.701331 -0.148364 0.069 Uiso 1 1 calc R U . . .
H13B H 0.868785 0.696679 -0.077709 0.069 Uiso 1 1 calc R U . . .
C139 C 0.7705(14) 0.6990(3) -0.2325(9) 0.071(5) Uani 1 1 d . . . . .
H139 H 0.823566 0.704239 -0.257370 0.086 Uiso 1 1 calc R U . . .
C134 C 0.7825(10) 0.6914(3) -0.1621(7) 0.054(3) Uani 1 1 d . . . . .
C135 C 0.7035(10) 0.6846(4) -0.1275(7) 0.063(4) Uani 1 1 d . . . . .
H135 H 0.708886 0.680531 -0.080031 0.076 Uiso 1 1 calc R U . . .
C136 C 0.6160(9) 0.6834(3) -0.1598(9) 0.063(4) Uani 1 1 d . . . . .
H136 H 0.562001 0.677267 -0.137482 0.076 Uiso 1 1 calc R U . . .
C137 C 0.6140(14) 0.6921(3) -0.2295(7) 0.074(5) Uani 1 1 d . . . . .
C138 C 0.6869(15) 0.6989(3) -0.2640(8) 0.066(5) Uani 1 1 d . . . . .
H138 H 0.680599 0.703802 -0.310892 0.080 Uiso 1 1 calc R U . . .
C140 C 0.5067(15) 0.6909(5) -0.2615(13) 0.101(7) Uani 1 1 d . . . . .
H14A H 0.508244 0.685302 -0.309995 0.121 Uiso 1 1 calc R U . . .
H14B H 0.470159 0.678120 -0.235694 0.121 Uiso 1 1 calc R U . . .
C146 C 0.4843(7) 0.74241(16) -0.1566(5) 0.044(2) Uani 1 1 d DG U . . .
C145 C 0.4723(9) 0.7479(3) -0.0875(5) 0.108(6) Uani 1 1 d G . . . .
H145 H 0.501516 0.762613 -0.067496 0.129 Uiso 1 1 calc R U . . .
C144 C 0.4177(10) 0.7319(4) -0.0477(5) 0.116(6) Uani 1 1 d G . . . .
H144 H 0.409586 0.735640 -0.000476 0.139 Uiso 1 1 calc R U . . .
C143 C 0.3750(8) 0.7104(3) -0.0770(7) 0.112(6) Uani 1 1 d G . . . .
H143 H 0.337716 0.699419 -0.049759 0.134 Uiso 1 1 calc R U . . .
C142 C 0.3870(7) 0.7049(2) -0.1461(8) 0.107(6) Uani 1 1 d G . . . .
H142 H 0.357777 0.690170 -0.166064 0.128 Uiso 1 1 calc R U . . .
C141 C 0.4416(8) 0.7209(2) -0.1859(5) 0.077(4) Uani 1 1 d DG . . . .
C147 C 0.6498(12) 0.7571(3) -0.1714(11) 0.088(5) Uani 1 1 d D . . . .
H14C H 0.658043 0.761145 -0.121951 0.105 Uiso 1 1 calc R U . . .
H14D H 0.674232 0.739626 -0.180075 0.105 Uiso 1 1 calc R U . . .
C151 C 0.8202(15) 0.8116(3) -0.2746(12) 0.149(5) Uani 1 1 d DG U . . .
C150 C 0.7675(17) 0.8191(2) -0.2189(12) 0.147(6) Uani 1 1 d G U . . .
H150 H 0.773072 0.836098 -0.201227 0.177 Uiso 1 1 calc R U . . .
C149 C 0.7066(16) 0.8017(3) -0.1891(10) 0.146(6) Uani 1 1 d G U . . .
H149 H 0.670617 0.806852 -0.151108 0.175 Uiso 1 1 calc R U . . .
C148 C 0.6985(15) 0.7769(3) -0.2150(11) 0.140(6) Uani 1 1 d DG U . . .
C153 C 0.7512(16) 0.7694(2) -0.2707(11) 0.142(6) Uani 1 1 d G U . . .
H153 H 0.745592 0.752392 -0.288354 0.171 Uiso 1 1 calc R U . . .
C152 C 0.8120(16) 0.7868(3) -0.3004(10) 0.144(6) Uani 1 1 d G U . . .
H152 H 0.848047 0.781638 -0.338474 0.173 Uiso 1 1 calc R U . . .
C154 C 0.884(2) 0.8328(5) -0.3043(19) 0.162(5) Uani 1 1 d D U . . .
H15A H 0.895650 0.828884 -0.353057 0.195 Uiso 1 1 calc R U . . .
H15B H 0.850967 0.849556 -0.302504 0.195 Uiso 1 1 calc R U . . .
C160 C 1.084(2) 0.7988(5) -0.2494(13) 0.189(6) Uani 1 1 d DG U . . .
C159 C 1.1542(17) 0.7820(4) -0.2695(13) 0.197(7) Uani 1 1 d G U . . .
H159 H 1.187989 0.772277 -0.236045 0.236 Uiso 1 1 calc R U . . .
C158 C 1.1748(16) 0.7796(4) -0.3386(14) 0.206(7) Uani 1 1 d G U . . .
H158 H 1.222640 0.768131 -0.352347 0.247 Uiso 1 1 calc R U . . .
C157 C 1.1253(18) 0.7938(5) -0.3876(12) 0.211(7) Uani 1 1 d G U . . .
H157 H 1.139336 0.792150 -0.434823 0.253 Uiso 1 1 calc R U . . .
C156 C 1.0552(16) 0.8106(5) -0.3675(15) 0.205(7) Uani 1 1 d G U . . .
H156 H 1.021382 0.820315 -0.400997 0.246 Uiso 1 1 calc R U . . .
C155 C 1.0346(18) 0.8130(4) -0.2984(16) 0.191(6) Uani 1 1 d DG U . . .
C161 C 0.967(3) 0.7780(6) -0.147(3) 0.178(12) Uani 1 1 d . . . . .
H16A H 0.965274 0.781446 -0.096792 0.214 Uiso 1 1 calc R U . . .
H16B H 0.901967 0.776803 -0.164793 0.214 Uiso 1 1 calc R U . . .
C165 C 1.1117(9) 0.7059(3) -0.1681(8) 0.089(4) Uani 1 1 d G U . . .
C166 C 1.0603(11) 0.7150(3) -0.2243(6) 0.102(5) Uani 1 1 d G U . . .
H166 H 1.056719 0.705189 -0.265478 0.123 Uiso 1 1 calc R U . . .
C167 C 1.0142(11) 0.7385(3) -0.2204(9) 0.131(7) Uani 1 1 d G U . . .
H167 H 0.979052 0.744727 -0.258876 0.157 Uiso 1 1 calc R U . . .
C162 C 1.0194(12) 0.7528(2) -0.1602(11) 0.134(7) Uani 1 1 d G U . . .
C163 C 1.0708(13) 0.7437(3) -0.1040(8) 0.136(7) Uani 1 1 d G U . . .
H163 H 1.074328 0.753506 -0.062818 0.163 Uiso 1 1 calc R U . . .
C164 C 1.1169(10) 0.7202(3) -0.1079(7) 0.110(6) Uani 1 1 d G U . . .
H164 H 1.151995 0.713968 -0.069420 0.132 Uiso 1 1 calc R U . . .
C168 C 1.1629(11) 0.6809(5) -0.1729(9) 0.092(7) Uani 1 1 d . . . . .
H16C H 1.220852 0.681579 -0.144319 0.111 Uiso 1 1 calc R U . . .
H16D H 1.180328 0.677704 -0.221096 0.111 Uiso 1 1 calc R U . . .
C1A C 0.5748(19) 0.4979(6) -0.3595(15) 0.097(6) Uani 0.861(18) 1 d . . P . .
H1A H 0.627111 0.498714 -0.328673 0.116 Uiso 0.861(18) 1 calc R U P . .
C2A C 0.524(3) 0.4775(6) -0.375(2) 0.142(13) Uani 0.861(18) 1 d D . P . .
C3A C 0.4431(16) 0.4861(4) -0.4247(12) 0.131(11) Uani 0.861(18) 1 d G . P . .
C8A C 0.4651(10) 0.5118(4) -0.4360(9) 0.095(5) Uani 0.861(18) 1 d G . P . .
C7A C 0.4107(13) 0.5265(3) -0.4813(9) 0.095(6) Uani 0.861(18) 1 d G . P . .
H7AA H 0.425798 0.544028 -0.489124 0.114 Uiso 0.861(18) 1 calc R U P . .
C6A C 0.3343(14) 0.5154(4) -0.5153(10) 0.127(9) Uani 0.861(18) 1 d G . P . .
H6A H 0.297166 0.525398 -0.546227 0.152 Uiso 0.861(18) 1 calc R U P . .
C5A C 0.3123(16) 0.4897(5) -0.5039(14) 0.164(16) Uani 0.861(18) 1 d G . P . .
H5AA H 0.260092 0.482144 -0.527061 0.197 Uiso 0.861(18) 1 calc R U P . .
C4A C 0.367(2) 0.4751(4) -0.4586(16) 0.20(2) Uani 0.861(18) 1 d G . P . .
H4AA H 0.351650 0.457520 -0.450793 0.237 Uiso 0.861(18) 1 calc R U P . .
C9A C 0.523(3) 0.4508(7) -0.342(2) 0.164(9) Uani 0.861(18) 1 d D U P . .
H9AA H 0.457534 0.444750 -0.346009 0.197 Uiso 0.861(18) 1 calc R U P . .
H9AB H 0.559399 0.439527 -0.372639 0.197 Uiso 0.861(18) 1 calc R U P . .
C10A C 0.555(3) 0.4439(9) -0.2698(18) 0.162(9) Uani 0.861(18) 1 d D U P . .
H10E H 0.540613 0.461432 -0.251464 0.195 Uiso 0.861(18) 1 calc R U P . .
O1A O 0.819(3) 0.4527(7) -0.2569(19) 0.195(11) Uani 0.861(18) 1 d D U P . .
N1A N 0.5382(16) 0.5168(5) -0.3949(12) 0.102(5) Uani 0.861(18) 1 d . . P . .
H1AA H 0.561196 0.532516 -0.391657 0.122 Uiso 0.861(18) 1 calc R U P . .
N2A N 0.659(2) 0.4498(6) -0.276(2) 0.166(9) Uani 0.861(18) 1 d D U P . .
H2AA H 0.681501 0.448383 -0.317252 0.199 Uiso 0.861(18) 1 calc R U P . .
C12A C 0.731(3) 0.4583(9) -0.217(3) 0.168(11) Uani 0.861(18) 1 d D U P . .
C11A C 0.502(4) 0.4302(11) -0.214(3) 0.194(16) Uani 0.861(18) 1 d D U P . .
C1B C 0.926(3) 0.6787(9) 0.374(2) 0.094(7) Uani 0.530(19) 1 d . U P . .
H1B H 0.887488 0.679222 0.333738 0.113 Uiso 0.530(19) 1 calc R U P . .
C2B C 0.959(3) 0.7002(9) 0.415(3) 0.108(8) Uani 0.530(19) 1 d . U P . .
C3B C 1.034(2) 0.6905(5) 0.4637(17) 0.112(8) Uani 0.530(19) 1 d G U P . .
C4B C 1.093(3) 0.7026(4) 0.511(2) 0.131(10) Uani 0.530(19) 1 d G U P . .
H4B H 1.094344 0.720843 0.514375 0.157 Uiso 0.530(19) 1 calc R U P . .
C5B C 1.151(2) 0.6879(7) 0.5546(17) 0.135(10) Uani 0.530(19) 1 d G U P . .
H5B H 1.190817 0.696183 0.587220 0.162 Uiso 0.530(19) 1 calc R U P . .
C6B C 1.1489(19) 0.6612(6) 0.5503(15) 0.120(9) Uani 0.530(19) 1 d G U P . .
H6B H 1.188085 0.651215 0.579824 0.144 Uiso 0.530(19) 1 calc R U P . .
C7B C 1.0900(19) 0.6492(4) 0.5026(15) 0.094(7) Uani 0.530(19) 1 d G U P . .
H7BA H 1.088879 0.630906 0.499584 0.112 Uiso 0.530(19) 1 calc R U P . .
C8B C 1.0327(17) 0.6638(6) 0.4593(13) 0.095(7) Uani 0.530(19) 1 d G U P . .
C9B C 0.951(4) 0.7302(9) 0.419(4) 0.136(13) Uani 0.530(19) 1 d . U P . .
N1B N 0.963(2) 0.6565(7) 0.4088(17) 0.088(6) Uani 0.530(19) 1 d . U P . .
H1BA H 0.945961 0.640530 0.400233 0.105 Uiso 0.530(19) 1 calc R U P . .
C3S C 0.8746(8) 0.5443(3) 0.2934(7) 0.048(3) Uani 1 1 d . . . . .
C4S C 0.9103(10) 0.5550(4) 0.2302(7) 0.065(4) Uani 1 1 d . . . . .
H4SA H 0.858811 0.557107 0.196671 0.097 Uiso 1 1 calc R U . . .
H4SB H 0.957233 0.543383 0.211644 0.097 Uiso 1 1 calc R U . . .
H4SC H 0.938836 0.571849 0.239752 0.097 Uiso 1 1 calc R U . . .
C1S C 0.6342(9) 0.6315(3) -0.2738(7) 0.058(4) Uani 1 1 d . . . . .
C2S C 0.5925(9) 0.6194(3) -0.2148(7) 0.051(3) Uani 1 1 d . . . . .
H2SA H 0.547253 0.606392 -0.230460 0.076 Uiso 1 1 calc R U . . .
H2SB H 0.560601 0.632474 -0.187608 0.076 Uiso 1 1 calc R U . . .
H2SC H 0.641391 0.611176 -0.186503 0.076 Uiso 1 1 calc R U . . .
C7S C 0.629(3) 0.4672(7) 0.4190(13) 0.088(9) Uani 0.5 1 d D U P . .
N4S N 0.627(3) 0.4459(8) 0.399(3) 0.127(13) Uani 0.5 1 d D U P . .
N3S N 0.870(3) 0.7271(5) -0.392(2) 0.098(11) Uani 0.5 1 d . U P . .
O4W O 0.397(4) 0.6834(7) 0.225(4) 0.28(5) Uani 0.5 1 d . . P . .
C6S C 0.861(3) 0.6795(5) -0.4188(18) 0.067(8) Uani 0.5 1 d . U P . .
H6SA H 0.863903 0.676779 -0.468456 0.101 Uiso 0.5 1 calc R U P . .
H6SB H 0.803675 0.671904 -0.401458 0.101 Uiso 0.5 1 calc R U P . .
H6SC H 0.915345 0.671382 -0.396120 0.101 Uiso 0.5 1 calc R U P . .
C5S C 0.862(3) 0.7084(6) -0.4036(17) 0.074(9) Uani 0.5 1 d . U P . .
O2W O 0.322(3) 0.3630(10) 0.105(3) 0.091(12) Uani 0.305(12) 1 d . U P A 1
Pd6A Pd 0.5194(5) 0.34127(10) 0.1525(4) 0.176(4) Uani 0.695(12) 1 d G . P A 2
Cl1A Cl 0.5962(7) 0.30257(10) 0.1496(5) 0.251(11) Uani 0.695(12) 1 d G . P A 2
Cl2A Cl 0.5221(7) 0.34133(15) 0.0434(4) 0.313(14) Uani 0.695(12) 1 d G . P A 2
N7A N 0.3967(7) 0.51954(12) 0.1696(6) 0.053(3) Uani 0.695(12) 1 d G U P A 2
H7A H 0.355888 0.535059 0.164235 0.064 Uiso 0.695(12) 1 calc R U P A 2
N10A N 0.9556(5) 0.41525(16) 0.2126(9) 0.117(5) Uani 0.695(12) 1 d G U P A 2
H10A H 0.974245 0.396989 0.204102 0.140 Uiso 0.695(12) 1 calc R U P A 2
N11A N 0.5076(6) 0.33964(9) 0.2437(4) 0.128(4) Uani 0.695(12) 1 d G U P A 2
H11A H 0.480194 0.322359 0.253549 0.153 Uiso 0.695(12) 1 calc R U P A 2
N12A N 0.4465(5) 0.37663(11) 0.1561(3) 0.117(4) Uani 0.695(12) 1 d G U P A 2
H12A H 0.399961 0.378487 0.117405 0.140 Uiso 0.695(12) 1 calc R U P A 2
C63A C 0.8612(5) 0.41818(13) 0.1898(7) 0.118(5) Uani 0.695(12) 1 d G U P A 2
H63C H 0.859323 0.416890 0.139114 0.142 Uiso 0.695(12) 1 calc R U P A 2
H63D H 0.840807 0.435799 0.201818 0.142 Uiso 0.695(12) 1 calc R U P A 2
C67A C 0.6737(6) 0.36058(11) 0.2730(4) 0.127(4) Uani 0.695(12) 1 d G U P A 2
C66A C 0.7311(6) 0.35491(11) 0.2185(5) 0.127(5) Uani 0.695(12) 1 d G U P A 2
H66A H 0.731469 0.338034 0.199674 0.153 Uiso 0.695(12) 1 calc R U P A 2
C65A C 0.7879(5) 0.37389(12) 0.1914(6) 0.125(5) Uani 0.695(12) 1 d G U P A 2
H65A H 0.827165 0.369980 0.154139 0.150 Uiso 0.695(12) 1 calc R U P A 2
C64A C 0.7873(5) 0.39854(12) 0.2188(6) 0.124(5) Uani 0.695(12) 1 d G U P A 2
C69A C 0.7299(6) 0.40425(12) 0.2734(5) 0.125(5) Uani 0.695(12) 1 d G U P A 2
H69A H 0.729618 0.421126 0.292225 0.150 Uiso 0.695(12) 1 calc R U P A 2
C68A C 0.6731(6) 0.38531(12) 0.3005(4) 0.127(5) Uani 0.695(12) 1 d G U P A 2
H68A H 0.633769 0.389233 0.337731 0.152 Uiso 0.695(12) 1 calc R U P A 2
C70A C 0.5923(7) 0.34210(10) 0.2892(4) 0.130(4) Uani 0.695(12) 1 d G U P A 2
H70C H 0.619641 0.324650 0.293594 0.156 Uiso 0.695(12) 1 calc R U P A 2
H70D H 0.570105 0.346878 0.335268 0.156 Uiso 0.695(12) 1 calc R U P A 2
C76A C 0.4015(5) 0.37610(11) 0.2241(4) 0.124(4) Uani 0.695(12) 1 d G U P A 2
C75A C 0.3226(5) 0.39051(12) 0.2387(5) 0.128(4) Uani 0.695(12) 1 d G U P A 2
H75A H 0.296293 0.401763 0.205080 0.154 Uiso 0.695(12) 1 calc R U P A 2
C74A C 0.2823(7) 0.38842(13) 0.3028(5) 0.130(5) Uani 0.695(12) 1 d G U P A 2
H74A H 0.228302 0.398248 0.312852 0.156 Uiso 0.695(12) 1 calc R U P A 2
C73A C 0.3208(8) 0.37196(13) 0.3521(5) 0.130(5) Uani 0.695(12) 1 d G U P A 2
H73A H 0.293154 0.370546 0.395841 0.156 Uiso 0.695(12) 1 calc R U P A 2
C72A C 0.3997(8) 0.35759(12) 0.3374(4) 0.129(4) Uani 0.695(12) 1 d G U P A 2
H72A H 0.426058 0.346365 0.371055 0.154 Uiso 0.695(12) 1 calc R U P A 2
C71A C 0.4401(6) 0.35962(10) 0.2733(4) 0.127(4) Uani 0.695(12) 1 d G U P A 2
C77A C 0.5265(5) 0.39613(10) 0.1517(3) 0.105(4) Uani 0.695(12) 1 d G U P A 2
H77C H 0.557119 0.395001 0.106730 0.127 Uiso 0.695(12) 1 calc R U P A 2
H77D H 0.573808 0.393186 0.188665 0.127 Uiso 0.695(12) 1 calc R U P A 2
C79A C 0.4257(6) 0.43509(13) 0.1067(4) 0.088(3) Uani 0.695(12) 1 d G U P A 2
H79A H 0.422548 0.426798 0.063221 0.105 Uiso 0.695(12) 1 calc R U P A 2
C80A C 0.3803(6) 0.45842(14) 0.1161(4) 0.080(3) Uani 0.695(12) 1 d G U P A 2
H80A H 0.346052 0.466076 0.079086 0.096 Uiso 0.695(12) 1 calc R U P A 2
C81A C 0.3849(6) 0.47057(12) 0.1797(5) 0.074(3) Uani 0.695(12) 1 d G U P A 2
C82A C 0.4349(6) 0.45934(10) 0.2339(4) 0.079(3) Uani 0.695(12) 1 d G U P A 2
H82A H 0.438057 0.467621 0.277331 0.095 Uiso 0.695(12) 1 calc R U P A 2
C83A C 0.4804(5) 0.43602(9) 0.2244(4) 0.086(3) Uani 0.695(12) 1 d G U P A 2
H83A H 0.514654 0.428369 0.261435 0.103 Uiso 0.695(12) 1 calc R U P A 2
C78A C 0.4758(5) 0.42387(11) 0.1608(3) 0.093(3) Uani 0.695(12) 1 d G U P A 2
C84A C 0.3393(6) 0.49431(13) 0.1884(6) 0.063(3) Uani 0.695(12) 1 d G U P A 2
H84C H 0.320928 0.495660 0.236958 0.076 Uiso 0.695(12) 1 calc R U P A 2
H84D H 0.281168 0.494129 0.159950 0.076 Uiso 0.695(12) 1 calc R U P A 2
O2X O 0.284(3) 0.3799(9) 0.073(3) 0.193(16) Uani 0.695(12) 1 d . U P A 2
Pd13 Pd 1.0085(16) 0.83234(18) -0.1599(7) 0.235(5) Uani 0.51(3) 1 d D U P B 2
Cl26 Cl 0.942(3) 0.8734(3) -0.143(2) 0.231(13) Uani 0.51(3) 1 d D U P B 2
Cl25 Cl 1.021(5) 0.8245(12) -0.039(2) 0.32(3) Uani 0.51(3) 1 d . U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl2 2.310(4) . ?
Pd1 Cl1 2.306(3) . ?
Pd1 N2 2.022(11) . ?
Pd1 N1 2.042(11) . ?
Pd3 Cl6 2.294(4) . ?
Pd3 Cl5 2.308(3) . ?
Pd3 N6 2.038(10) . ?
Pd3 N5 2.070(12) . ?
Pd2 Cl4 2.306(5) . ?
Pd2 Cl3 2.277(4) . ?
Pd2 N4 2.040(12) . ?
Pd2 N3 2.038(13) . ?
Pd4 N7 1.92(3) . ?
Pd4 Cl7 2.293(4) . ?
Pd4 Cl8 2.297(3) . ?
Pd4 N8 2.060(11) . ?
Pd4 N7A 2.144(11) . ?
Pd5 N10 2.16(3) . ?
Pd5 Cl9 2.261(7) . ?
Pd5 Cl10 2.310(7) . ?
Pd5 N9 2.073(14) . ?
Pd5 N10A 2.058(16) . ?
Pd6 Cl11 2.2918 . ?
Pd6 Cl12 2.1268 . ?
Pd6 N11 1.7899 . ?
Pd6 N12 2.1132 . ?
N7 H7 1.0000 . ?
N7 C84 1.5959 . ?
N7 C43 1.66(3) . ?
N10 H10 1.0000 . ?
N10 C63 1.4218 . ?
N10 C62 1.426(17) . ?
N11 H11 1.0000 . ?
N11 C70 1.4918 . ?
N11 C71 1.5391 . ?
N12 H12 1.0000 . ?
N12 C76 1.4843 . ?
N12 C77 1.5324 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.5797 . ?
C67 C66 1.3900 . ?
C67 C68 1.3891 . ?
C67 C70 1.5484 . ?
C66 H66 0.9500 . ?
C66 C65 1.3905 . ?
C65 H65 0.9500 . ?
C65 C64 1.3899 . ?
C64 C69 1.3895 . ?
C69 H69 0.9500 . ?
C69 C68 1.3911 . ?
C68 H68 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C76 C75 1.3898 . ?
C76 C71 1.3903 . ?
C75 H75 0.9500 . ?
C75 C74 1.3895 . ?
C74 H74 0.9500 . ?
C74 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C72 1.3905 . ?
C72 H72 0.9500 . ?
C72 C71 1.3903 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.6270 . ?
C79 H79 0.9500 . ?
C79 C80 1.3874 . ?
C79 C78 1.3896 . ?
C80 H80 0.9500 . ?
C80 C81 1.3903 . ?
C81 C82 1.3892 . ?
C81 C84 1.4064 . ?
C82 H82 0.9500 . ?
C82 C83 1.3908 . ?
C83 H83 0.9500 . ?
C83 C78 1.3895 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
Pd7 Cl14 2.310(4) . ?
Pd7 Cl13 2.303(3) . ?
Pd7 N14 2.037(8) . ?
Pd7 N13 2.051(12) . ?
Pd9 Cl18 2.302(4) . ?
Pd9 Cl17 2.307(3) . ?
Pd9 N18 2.019(10) . ?
Pd9 N17 2.043(12) . ?
Pd8 Cl16 2.293(4) . ?
Pd8 Cl15 2.271(4) . ?
Pd8 N16 2.042(12) . ?
Pd8 N15 2.039(14) . ?
Pd10 Cl19 2.304(4) . ?
Pd10 Cl20 2.287(4) . ?
Pd10 N19 2.018(13) . ?
Pd10 N20 2.047(10) . ?
Pd11 Cl21 2.268(9) . ?
Pd11 Cl22 2.271(10) . ?
Pd11 N21 1.97(2) . ?
Pd11 N22 2.10(2) . ?
Pd12 Cl23 2.34(2) . ?
Pd12 Cl24 2.39(4) . ?
Pd12 N23 1.97(3) . ?
Pd12 N24 1.91(3) . ?
N2 H2 1.0000 . ?
N2 C6 1.49(2) . ?
N2 C7 1.539(14) . ?
N1 H1 1.0000 . ?
N1 C1 1.460(16) . ?
N1 C42 1.530(15) . ?
N6 H6 1.0000 . ?
N6 C35 1.516(14) . ?
N6 C34 1.41(2) . ?
N5 H5 1.0000 . ?
N5 C29 1.52(2) . ?
N5 C28 1.519(18) . ?
N4 H4 1.0000 . ?
N4 C21 1.528(15) . ?
N4 C20 1.465(15) . ?
N3 H3 1.0000 . ?
N3 C15 1.413(15) . ?
N3 C14 1.508(16) . ?
N8 H8 1.0000 . ?
N8 C48 1.510(18) . ?
N8 C49 1.48(2) . ?
N9 H9 1.0000 . ?
N9 C56 1.48(2) . ?
N9 C57 1.425(14) . ?
N14 H14 1.0000 . ?
N14 C90 1.397(19) . ?
N14 C91 1.505(15) . ?
N13 H13C 1.0000 . ?
N13 C85 1.482(16) . ?
N13 C126 1.472(15) . ?
N18 H18A 1.0000 . ?
N18 C119 1.491(15) . ?
N18 C118 1.53(2) . ?
N17 H17A 1.0000 . ?
N17 C113 1.50(2) . ?
N17 C112 1.503(16) . ?
N16 H16E 1.0000 . ?
N16 C105 1.532(15) . ?
N16 C104 1.52(2) . ?
N15 H15 1.0000 . ?
N15 C99 1.38(2) . ?
N15 C98 1.525(16) . ?
N19 H19 1.0000 . ?
N19 C127 1.443(19) . ?
N19 C168 1.50(2) . ?
N20 H20 1.0000 . ?
N20 C132 1.499(18) . ?
N20 C133 1.44(2) . ?
N21 H21 1.0000 . ?
N21 C140 1.46(3) . ?
N21 C141 1.453(16) . ?
N22 H22 1.0000 . ?
N22 C146 1.461(15) . ?
N22 C147 1.515(19) . ?
N23 H23A 1.0000 . ?
N23 H23 1.0000 . ?
N23 C154 1.53(2) . ?
N23 C155 1.56(2) . ?
N23 Pd13 2.10(4) . ?
N24 C160 1.52(2) . ?
N24 C161 1.68(4) . ?
N24 Pd13 1.69(3) . ?
N1S C1S 1.16(2) . ?
N2S C3S 1.120(19) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C8S C7S 1.45(2) . ?
C6 C5 1.437(18) . ?
C6 C1 1.37(2) . ?
C5 H5A 0.9500 . ?
C5 C4 1.24(2) . ?
C4 H4A 0.9500 . ?
C4 C3 1.43(3) . ?
C3 H3A 0.9500 . ?
C3 C2 1.36(2) . ?
C2 H2A 0.9500 . ?
C2 C1 1.35(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C39 1.503(17) . ?
C38 H38 0.9500 . ?
C38 C39 1.37(2) . ?
C38 C37 1.393(19) . ?
C39 C40 1.350(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.415(17) . ?
C41 H41 0.9500 . ?
C41 C36 1.37(2) . ?
C36 C37 1.43(2) . ?
C36 C35 1.511(16) . ?
C37 H37 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34 C33 1.47(2) . ?
C34 C29 1.25(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.31(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.21(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.48(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.44(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C25 1.493(19) . ?
C23 H23B 0.9500 . ?
C23 C24 1.34(2) . ?
C23 C22 1.40(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.37(2) . ?
C25 C26 1.39(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.32(2) . ?
C27 H27 0.9500 . ?
C27 C22 1.43(3) . ?
C22 C21 1.490(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19A 0.9500 . ?
C19 C20 1.3900 . ?
C14 H14E 0.9900 . ?
C14 H14F 0.9900 . ?
C14 C11 1.502(15) . ?
C10 H10B 0.9500 . ?
C10 C11 1.34(2) . ?
C10 C9 1.400(19) . ?
C11 C12 1.45(2) . ?
C12 H12B 0.9500 . ?
C12 C13 1.385(17) . ?
C13 H13 0.9500 . ?
C13 C8 1.352(19) . ?
C8 C9 1.34(2) . ?
C8 C7 1.548(15) . ?
C9 H9A 0.9500 . ?
C7 H7B 0.9900 . ?
C7 H7C 0.9900 . ?
C43 C44 1.35(2) . ?
C43 C48 1.364(19) . ?
C43 N7A 1.455(19) . ?
C44 C45 1.38(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.40(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.36(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.40(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.522(19) . ?
C51 H51 0.9500 . ?
C51 C50 1.42(2) . ?
C51 C52 1.34(2) . ?
C50 C55 1.35(2) . ?
C55 H55 0.9500 . ?
C55 C54 1.45(2) . ?
C54 H54 0.9500 . ?
C54 C53 1.45(2) . ?
C53 C52 1.38(2) . ?
C53 C56 1.45(2) . ?
C52 H52 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C62 C61 1.3900 . ?
C62 C57 1.3900 . ?
C62 N10A 1.538(14) . ?
C61 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C57 1.3900 . ?
C90 C89 1.440(18) . ?
C90 C85 1.368(19) . ?
C89 H89 0.9500 . ?
C89 C88 1.35(2) . ?
C88 H88 0.9500 . ?
C88 C87 1.42(3) . ?
C87 H87 0.9500 . ?
C87 C86 1.38(2) . ?
C86 H86 0.9500 . ?
C86 C85 1.40(2) . ?
C126 H12C 0.9900 . ?
C126 H12D 0.9900 . ?
C126 C123 1.503(16) . ?
C124 H124 0.9500 . ?
C124 C123 1.376(19) . ?
C124 C125 1.395(19) . ?
C123 C122 1.40(2) . ?
C122 H122 0.9500 . ?
C122 C121 1.403(17) . ?
C121 H121 0.9500 . ?
C121 C120 1.367(16) . ?
C120 C125 1.38(2) . ?
C120 C119 1.506(18) . ?
C125 H125 0.9500 . ?
C119 H11B 0.9900 . ?
C119 H11C 0.9900 . ?
C118 C117 1.38(2) . ?
C118 C113 1.38(2) . ?
C117 H117 0.9500 . ?
C117 C116 1.32(3) . ?
C116 H116 0.9500 . ?
C116 C115 1.42(3) . ?
C115 H115 0.9500 . ?
C115 C114 1.39(3) . ?
C114 H114 0.9500 . ?
C114 C113 1.32(3) . ?
C112 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 C109 1.537(19) . ?
C110 H110 0.9500 . ?
C110 C109 1.43(2) . ?
C110 C111 1.43(2) . ?
C109 C108 1.40(3) . ?
C108 H108 0.9500 . ?
C108 C107 1.41(2) . ?
C107 H107 0.9500 . ?
C107 C106 1.36(2) . ?
C106 C111 1.34(2) . ?
C106 C105 1.505(18) . ?
C111 H111 0.9500 . ?
C105 H10C 0.9900 . ?
C105 H10D 0.9900 . ?
C104 C103 1.32(2) . ?
C104 C99 1.346(18) . ?
C103 H103 0.9500 . ?
C103 C102 1.38(2) . ?
C102 H102 0.9500 . ?
C102 C101 1.43(2) . ?
C101 H101 0.9500 . ?
C101 C100 1.33(3) . ?
C100 H100 0.9500 . ?
C100 C99 1.44(2) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C95 1.520(14) . ?
C96 H96 0.9500 . ?
C96 C95 1.32(2) . ?
C96 C97 1.425(15) . ?
C95 C94 1.40(2) . ?
C94 H94 0.9500 . ?
C94 C93 1.385(15) . ?
C93 H93 0.9500 . ?
C93 C92 1.39(2) . ?
C92 C97 1.40(2) . ?
C92 C91 1.471(15) . ?
C97 H97 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C127 C128 1.45(2) . ?
C127 C132 1.399(18) . ?
C128 H128 0.9500 . ?
C128 C129 1.38(2) . ?
C129 H129 0.9500 . ?
C129 C130 1.35(2) . ?
C130 H130 0.9500 . ?
C130 C131 1.384(19) . ?
C131 H131 0.9500 . ?
C131 C132 1.336(19) . ?
C133 H13A 0.9900 . ?
C133 H13B 0.9900 . ?
C133 C134 1.52(2) . ?
C139 H139 0.9500 . ?
C139 C134 1.43(2) . ?
C139 C138 1.33(3) . ?
C134 C135 1.376(18) . ?
C135 H135 0.9500 . ?
C135 C136 1.39(2) . ?
C136 H136 0.9500 . ?
C136 C137 1.43(2) . ?
C137 C138 1.30(3) . ?
C137 C140 1.65(3) . ?
C138 H138 0.9500 . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C146 C145 1.3900 . ?
C146 C141 1.3900 . ?
C145 H145 0.9500 . ?
C145 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 C143 1.3900 . ?
C143 H143 0.9500 . ?
C143 C142 1.3900 . ?
C142 H142 0.9500 . ?
C142 C141 1.3900 . ?
C147 H14C 0.9900 . ?
C147 H14D 0.9900 . ?
C147 C148 1.512(17) . ?
C151 C150 1.3900 . ?
C151 C152 1.3900 . ?
C151 C154 1.55(2) . ?
C150 H150 0.9500 . ?
C150 C149 1.3900 . ?
C149 H149 0.9500 . ?
C149 C148 1.3900 . ?
C148 C153 1.3900 . ?
C153 H153 0.9500 . ?
C153 C152 1.3900 . ?
C152 H152 0.9500 . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C160 C159 1.3900 . ?
C160 C155 1.3900 . ?
C159 H159 0.9500 . ?
C159 C158 1.3900 . ?
C158 H158 0.9500 . ?
C158 C157 1.3900 . ?
C157 H157 0.9500 . ?
C157 C156 1.3900 . ?
C156 H156 0.9500 . ?
C156 C155 1.3900 . ?
C161 H16A 0.9900 . ?
C161 H16B 0.9900 . ?
C161 C162 1.53(4) . ?
C165 C166 1.3900 . ?
C165 C164 1.3900 . ?
C165 C168 1.49(3) . ?
C166 H166 0.9500 . ?
C166 C167 1.3900 . ?
C167 H167 0.9500 . ?
C167 C162 1.3900 . ?
C162 C163 1.3900 . ?
C163 H163 0.9500 . ?
C163 C164 1.3900 . ?
C164 H164 0.9500 . ?
C168 H16C 0.9900 . ?
C168 H16D 0.9900 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.32(4) . ?
C1A N1A 1.30(4) . ?
C2A C3A 1.55(4) . ?
C2A C9A 1.53(2) . ?
C3A C8A 1.3900 . ?
C3A C4A 1.3900 . ?
C8A C7A 1.3900 . ?
C8A N1A 1.33(3) . ?
C7A H7AA 0.9500 . ?
C7A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C5A 1.3900 . ?
C5A H5AA 0.9500 . ?
C5A C4A 1.3900 . ?
C4A H4AA 0.9500 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.51(2) . ?
C10A H10E 1.0000 . ?
C10A N2A 1.52(2) . ?
C10A C11A 1.52(2) . ?
O1A C12A 1.52(2) . ?
N1A H1AA 0.8800 . ?
N2A H2AA 0.8800 . ?
N2A C12A 1.59(6) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.44(7) . ?
C1B N1B 1.44(5) . ?
C2B C3B 1.51(6) . ?
C2B C9B 1.57(7) . ?
C3B C4B 1.3900 . ?
C3B C8B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.3900 . ?
C7B H7BA 0.9500 . ?
C7B C8B 1.3900 . ?
C8B N1B 1.43(5) . ?
N1B H1BA 0.8800 . ?
C3S C4S 1.45(2) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C1S C2S 1.45(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C7S N4S 1.17(2) . ?
N3S C5S 1.00(4) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C6S C5S 1.53(4) . ?
Pd6A Cl1A 2.2922 . ?
Pd6A Cl2A 2.1266 . ?
Pd6A N11A 1.7892 . ?
Pd6A N12A 2.1143 . ?
N7A H7A 1.0000 . ?
N7A C84A 1.5939 . ?
N10A H10A 1.0000 . ?
N10A C63A 1.4212 . ?
N11A H11A 1.0000 . ?
N11A C70A 1.4924 . ?
N11A C71A 1.5400 . ?
N12A H12A 1.0000 . ?
N12A C76A 1.4846 . ?
N12A C77A 1.5329 . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.5825 . ?
C67A C66A 1.3895 . ?
C67A C68A 1.3912 . ?
C67A C70A 1.5471 . ?
C66A H66A 0.9500 . ?
C66A C65A 1.3896 . ?
C65A H65A 0.9500 . ?
C65A C64A 1.3869 . ?
C64A C69A 1.3909 . ?
C69A H69A 0.9500 . ?
C69A C68A 1.3882 . ?
C68A H68A 0.9500 . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C76A C75A 1.3902 . ?
C76A C71A 1.3909 . ?
C75A H75A 0.9500 . ?
C75A C74A 1.3906 . ?
C74A H74A 0.9500 . ?
C74A C73A 1.3910 . ?
C73A H73A 0.9500 . ?
C73A C72A 1.3893 . ?
C72A H72A 0.9500 . ?
C72A C71A 1.3904 . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C77A C78A 1.6246 . ?
C79A H79A 0.9500 . ?
C79A C80A 1.3893 . ?
C79A C78A 1.3906 . ?
C80A H80A 0.9500 . ?
C80A C81A 1.3909 . ?
C81A C82A 1.3904 . ?
C81A C84A 1.4069 . ?
C82A H82A 0.9500 . ?
C82A C83A 1.3890 . ?
C83A H83A 0.9500 . ?
C83A C78A 1.3905 . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
Pd13 Cl26 2.359(18) . ?
Pd13 Cl25 2.38(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl2 94.12(12) . . ?
N2 Pd1 Cl2 90.8(4) . . ?
N2 Pd1 Cl1 171.9(3) . . ?
N2 Pd1 N1 84.4(5) . . ?
N1 Pd1 Cl2 174.4(3) . . ?
N1 Pd1 Cl1 91.0(3) . . ?
Cl6 Pd3 Cl5 92.74(13) . . ?
N6 Pd3 Cl6 91.0(4) . . ?
N6 Pd3 Cl5 176.0(4) . . ?
N6 Pd3 N5 83.9(5) . . ?
N5 Pd3 Cl6 174.9(3) . . ?
N5 Pd3 Cl5 92.3(3) . . ?
Cl3 Pd2 Cl4 93.31(16) . . ?
N4 Pd2 Cl4 90.5(4) . . ?
N4 Pd2 Cl3 175.7(4) . . ?
N3 Pd2 Cl4 172.7(3) . . ?
N3 Pd2 Cl3 92.7(3) . . ?
N3 Pd2 N4 83.6(5) . . ?
N7 Pd4 Cl7 92.4(7) . . ?
N7 Pd4 Cl8 165.2(3) . . ?
N7 Pd4 N8 84.8(8) . . ?
Cl7 Pd4 Cl8 93.65(14) . . ?
N8 Pd4 Cl7 176.3(4) . . ?
N8 Pd4 Cl8 89.6(3) . . ?
N8 Pd4 N7A 86.5(4) . . ?
N7A Pd4 Cl7 90.1(3) . . ?
N7A Pd4 Cl8 174.5(3) . . ?
N10 Pd5 Cl9 169.6(4) . . ?
N10 Pd5 Cl10 89.1(5) . . ?
Cl9 Pd5 Cl10 92.7(3) . . ?
N9 Pd5 N10 86.8(5) . . ?
N9 Pd5 Cl9 90.2(4) . . ?
N9 Pd5 Cl10 172.4(5) . . ?
N10A Pd5 Cl9 175.8(3) . . ?
N10A Pd5 Cl10 90.8(4) . . ?
N10A Pd5 N9 86.6(5) . . ?
Cl12 Pd6 Cl11 87.5 . . ?
N11 Pd6 Cl11 92.2 . . ?
N11 Pd6 Cl12 174.9 . . ?
N11 Pd6 N12 87.2 . . ?
N12 Pd6 Cl11 178.9 . . ?
N12 Pd6 Cl12 93.0 . . ?
Pd4 N7 H7 101.4 . . ?
C84 N7 Pd4 127.5(6) . . ?
C84 N7 H7 101.4 . . ?
C84 N7 C43 113.4(11) . . ?
C43 N7 Pd4 107.3(13) . . ?
C43 N7 H7 101.4 . . ?
Pd5 N10 H10 115.2 . . ?
C63 N10 Pd5 105.5(5) . . ?
C63 N10 H10 115.2 . . ?
C63 N10 C62 102.9(9) . . ?
C62 N10 Pd5 101.0(13) . . ?
C62 N10 H10 115.2 . . ?
Pd6 N11 H11 106.2 . . ?
C70 N11 Pd6 119.5 . . ?
C70 N11 H11 106.2 . . ?
C70 N11 C71 103.3 . . ?
C71 N11 Pd6 114.5 . . ?
C71 N11 H11 106.2 . . ?
Pd6 N12 H12 112.3 . . ?
C76 N12 Pd6 103.7 . . ?
C76 N12 H12 112.3 . . ?
C76 N12 C77 113.8 . . ?
C77 N12 Pd6 101.6 . . ?
C77 N12 H12 112.3 . . ?
N10 C63 H63A 108.0 . . ?
N10 C63 H63B 108.0 . . ?
N10 C63 C64 117.3 . . ?
H63A C63 H63B 107.2 . . ?
C64 C63 H63A 108.0 . . ?
C64 C63 H63B 108.0 . . ?
C66 C67 C70 118.9 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C70 119.0 . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.1 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 C63 116.5 . . ?
C69 C64 C63 123.2 . . ?
C69 C64 C65 120.0 . . ?
C64 C69 H69 120.0 . . ?
C64 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
N11 C70 C67 122.5 . . ?
N11 C70 H70A 106.7 . . ?
N11 C70 H70B 106.7 . . ?
C67 C70 H70A 106.7 . . ?
C67 C70 H70B 106.7 . . ?
H70A C70 H70B 106.6 . . ?
C75 C76 N12 123.0 . . ?
C75 C76 C71 120.0 . . ?
C71 C76 N12 117.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.1 . . ?
C74 C75 H75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C76 C71 N11 113.4 . . ?
C72 C71 N11 124.3 . . ?
C72 C71 C76 120.0 . . ?
N12 C77 H77A 110.9 . . ?
N12 C77 H77B 110.9 . . ?
N12 C77 C78 104.1 . . ?
H77A C77 H77B 109.0 . . ?
C78 C77 H77A 110.9 . . ?
C78 C77 H77B 110.9 . . ?
C80 C79 H79 120.0 . . ?
C80 C79 C78 120.1 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C84 119.4 . . ?
C82 C81 C80 120.1 . . ?
C82 C81 C84 120.5 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C78 C83 C82 119.9 . . ?
C78 C83 H83 120.0 . . ?
C79 C78 C77 120.8 . . ?
C83 C78 C77 119.1 . . ?
C83 C78 C79 120.0 . . ?
N7 C84 H84A 108.1 . . ?
N7 C84 H84B 108.1 . . ?
C81 C84 N7 116.8 . . ?
C81 C84 H84A 108.1 . . ?
C81 C84 H84B 108.1 . . ?
H84A C84 H84B 107.3 . . ?
Cl13 Pd7 Cl14 93.82(12) . . ?
N14 Pd7 Cl14 91.7(3) . . ?
N14 Pd7 Cl13 171.0(3) . . ?
N14 Pd7 N13 84.2(4) . . ?
N13 Pd7 Cl14 175.2(3) . . ?
N13 Pd7 Cl13 90.6(3) . . ?
Cl18 Pd9 Cl17 92.67(13) . . ?
N18 Pd9 Cl18 89.6(4) . . ?
N18 Pd9 Cl17 177.6(4) . . ?
N18 Pd9 N17 85.2(5) . . ?
N17 Pd9 Cl18 174.8(3) . . ?
N17 Pd9 Cl17 92.5(3) . . ?
Cl15 Pd8 Cl16 93.48(16) . . ?
N16 Pd8 Cl16 91.6(4) . . ?
N16 Pd8 Cl15 174.2(4) . . ?
N15 Pd8 Cl16 172.9(4) . . ?
N15 Pd8 Cl15 92.8(4) . . ?
N15 Pd8 N16 82.3(5) . . ?
Cl20 Pd10 Cl19 93.74(14) . . ?
N19 Pd10 Cl19 92.4(4) . . ?
N19 Pd10 Cl20 173.6(4) . . ?
N19 Pd10 N20 83.6(5) . . ?
N20 Pd10 Cl19 176.0(3) . . ?
N20 Pd10 Cl20 90.2(3) . . ?
Cl21 Pd11 Cl22 89.8(5) . . ?
N21 Pd11 Cl21 90.7(6) . . ?
N21 Pd11 Cl22 176.0(6) . . ?
N21 Pd11 N22 88.2(6) . . ?
N22 Pd11 Cl21 176.9(6) . . ?
N22 Pd11 Cl22 91.5(5) . . ?
Cl23 Pd12 Cl24 95.4(13) . . ?
N23 Pd12 Cl23 87.7(12) . . ?
N23 Pd12 Cl24 174.8(14) . . ?
N24 Pd12 Cl23 163.1(16) . . ?
N24 Pd12 Cl24 100.9(14) . . ?
N24 Pd12 N23 76.4(13) . . ?
Pd1 N2 H2 107.8 . . ?
C6 N2 Pd1 107.2(8) . . ?
C6 N2 H2 107.8 . . ?
C6 N2 C7 115.0(10) . . ?
C7 N2 Pd1 111.1(7) . . ?
C7 N2 H2 107.8 . . ?
Pd1 N1 H1 105.8 . . ?
C1 N1 Pd1 109.3(8) . . ?
C1 N1 H1 105.8 . . ?
C1 N1 C42 113.8(10) . . ?
C42 N1 Pd1 115.5(9) . . ?
C42 N1 H1 105.8 . . ?
Pd3 N6 H6 107.2 . . ?
C35 N6 Pd3 110.8(8) . . ?
C35 N6 H6 107.2 . . ?
C34 N6 Pd3 107.9(9) . . ?
C34 N6 H6 107.2 . . ?
C34 N6 C35 116.1(11) . . ?
Pd3 N5 H5 106.5 . . ?
C29 N5 Pd3 103.9(10) . . ?
C29 N5 H5 106.5 . . ?
C28 N5 Pd3 113.6(10) . . ?
C28 N5 H5 106.5 . . ?
C28 N5 C29 119.0(12) . . ?
Pd2 N4 H4 108.4 . . ?
C21 N4 Pd2 108.3(8) . . ?
C21 N4 H4 108.4 . . ?
C20 N4 Pd2 107.8(5) . . ?
C20 N4 H4 108.4 . . ?
C20 N4 C21 115.4(12) . . ?
Pd2 N3 H3 105.1 . . ?
C15 N3 Pd2 110.6(6) . . ?
C15 N3 H3 105.1 . . ?
C15 N3 C14 113.7(12) . . ?
C14 N3 Pd2 116.1(10) . . ?
C14 N3 H3 105.1 . . ?
Pd4 N8 H8 108.8 . . ?
C48 N8 Pd4 105.3(8) . . ?
C48 N8 H8 108.8 . . ?
C49 N8 Pd4 111.6(9) . . ?
C49 N8 H8 108.8 . . ?
C49 N8 C48 113.5(12) . . ?
Pd5 N9 H9 106.0 . . ?
C56 N9 Pd5 116.4(11) . . ?
C56 N9 H9 106.0 . . ?
C57 N9 Pd5 106.0(8) . . ?
C57 N9 H9 106.0 . . ?
C57 N9 C56 115.6(13) . . ?
Pd7 N14 H14 107.3 . . ?
C90 N14 Pd7 108.0(7) . . ?
C90 N14 H14 107.3 . . ?
C90 N14 C91 114.2(10) . . ?
C91 N14 Pd7 112.4(6) . . ?
C91 N14 H14 107.3 . . ?
Pd7 N13 H13C 106.4 . . ?
C85 N13 Pd7 107.1(8) . . ?
C85 N13 H13C 106.4 . . ?
C126 N13 Pd7 116.1(8) . . ?
C126 N13 H13C 106.4 . . ?
C126 N13 C85 113.8(10) . . ?
Pd9 N18 H18A 107.0 . . ?
C119 N18 Pd9 112.1(8) . . ?
C119 N18 H18A 107.0 . . ?
C119 N18 C118 115.0(11) . . ?
C118 N18 Pd9 108.1(8) . . ?
C118 N18 H18A 107.0 . . ?
Pd9 N17 H17A 105.8 . . ?
C113 N17 Pd9 109.7(8) . . ?
C113 N17 H17A 105.8 . . ?
C112 N17 Pd9 118.0(9) . . ?
C112 N17 H17A 105.8 . . ?
C112 N17 C113 110.9(11) . . ?
Pd8 N16 H16E 107.8 . . ?
C105 N16 Pd8 108.8(9) . . ?
C105 N16 H16E 107.8 . . ?
C104 N16 Pd8 109.5(8) . . ?
C104 N16 H16E 107.8 . . ?
C104 N16 C105 115.0(12) . . ?
Pd8 N15 H15 104.4 . . ?
C99 N15 Pd8 110.1(9) . . ?
C99 N15 H15 104.4 . . ?
C99 N15 C98 114.7(13) . . ?
C98 N15 Pd8 117.2(10) . . ?
C98 N15 H15 104.4 . . ?
Pd10 N19 H19 105.0 . . ?
C127 N19 Pd10 109.8(8) . . ?
C127 N19 H19 105.0 . . ?
C127 N19 C168 112.6(14) . . ?
C168 N19 Pd10 118.1(11) . . ?
C168 N19 H19 105.0 . . ?
Pd10 N20 H20 106.7 . . ?
C132 N20 Pd10 108.7(8) . . ?
C132 N20 H20 106.7 . . ?
C133 N20 Pd10 112.5(9) . . ?
C133 N20 H20 106.7 . . ?
C133 N20 C132 115.0(12) . . ?
Pd11 N21 H21 105.1 . . ?
C140 N21 Pd11 126.2(16) . . ?
C140 N21 H21 105.1 . . ?
C141 N21 Pd11 106.2(12) . . ?
C141 N21 H21 105.1 . . ?
C141 N21 C140 107.5(16) . . ?
Pd11 N22 H22 107.8 . . ?
C146 N22 Pd11 98.7(10) . . ?
C146 N22 H22 107.8 . . ?
C146 N22 C147 115.2(13) . . ?
C147 N22 Pd11 118.8(12) . . ?
C147 N22 H22 107.8 . . ?
Pd12 N23 H23 108.1 . . ?
C154 N23 Pd12 115(2) . . ?
C154 N23 H23A 106.2 . . ?
C154 N23 H23 108.1 . . ?
C154 N23 C155 102(2) . . ?
C154 N23 Pd13 130(2) . . ?
C155 N23 Pd12 116(2) . . ?
C155 N23 H23A 106.2 . . ?
C155 N23 H23 108.1 . . ?
C155 N23 Pd13 105(2) . . ?
Pd13 N23 H23A 106.2 . . ?
C160 N24 Pd12 121.0(19) . . ?
C160 N24 C161 126(2) . . ?
C160 N24 Pd13 115.1(17) . . ?
C161 N24 Pd12 109.5(19) . . ?
C161 N24 Pd13 119(2) . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
C5 C6 N2 123.0(13) . . ?
C1 C6 N2 117.8(11) . . ?
C1 C6 C5 119.2(14) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 C6 120.4(16) . . ?
C4 C5 H5A 119.8 . . ?
C5 C4 H4A 119.4 . . ?
C5 C4 C3 121.2(16) . . ?
C3 C4 H4A 119.4 . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 C4 119.1(17) . . ?
C2 C3 H3A 120.5 . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 C3 120.2(16) . . ?
C1 C2 H2A 119.9 . . ?
C6 C1 N1 116.8(14) . . ?
C2 C1 N1 123.7(13) . . ?
C2 C1 C6 119.3(13) . . ?
N1 C42 H42A 109.2 . . ?
N1 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C39 C42 N1 112.2(11) . . ?
C39 C42 H42A 109.2 . . ?
C39 C42 H42B 109.2 . . ?
C39 C38 H38 119.2 . . ?
C39 C38 C37 121.6(13) . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C42 116.9(13) . . ?
C40 C39 C42 122.2(14) . . ?
C40 C39 C38 120.8(12) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(14) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C36 C41 C40 120.0(13) . . ?
C36 C41 H41 120.0 . . ?
C41 C36 C37 119.8(13) . . ?
C41 C36 C35 121.5(12) . . ?
C37 C36 C35 118.4(14) . . ?
C38 C37 C36 117.5(13) . . ?
C38 C37 H37 121.2 . . ?
C36 C37 H37 121.2 . . ?
N6 C35 H35A 108.7 . . ?
N6 C35 H35B 108.7 . . ?
C36 C35 N6 114.1(11) . . ?
C36 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
N6 C34 C33 125.0(15) . . ?
C29 C34 N6 120.9(16) . . ?
C29 C34 C33 114.1(17) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 C34 121(2) . . ?
C32 C33 H33 119.3 . . ?
C33 C32 H32 118.8 . . ?
C31 C32 C33 122(2) . . ?
C31 C32 H32 118.8 . . ?
C32 C31 H31 118.8 . . ?
C32 C31 C30 122(2) . . ?
C30 C31 H31 118.8 . . ?
C31 C30 H30 124.3 . . ?
C29 C30 C31 111.5(18) . . ?
C29 C30 H30 124.3 . . ?
C34 C29 N5 120.1(17) . . ?
C34 C29 C30 126.6(18) . . ?
C30 C29 N5 113.3(16) . . ?
N5 C28 H28A 109.4 . . ?
N5 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C25 C28 N5 111.0(11) . . ?
C25 C28 H28A 109.4 . . ?
C25 C28 H28B 109.4 . . ?
C24 C23 H23B 119.5 . . ?
C24 C23 C22 121.0(17) . . ?
C22 C23 H23B 119.5 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.7(13) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C28 119.1(13) . . ?
C24 C25 C26 117.8(13) . . ?
C26 C25 C28 123.0(17) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 C25 122.9(17) . . ?
C27 C26 H26 118.5 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C22 119.3(14) . . ?
C22 C27 H27 120.3 . . ?
C23 C22 C27 117.2(14) . . ?
C23 C22 C21 118.3(17) . . ?
C27 C22 C21 124.5(13) . . ?
N4 C21 H21A 108.8 . . ?
N4 C21 H21B 108.8 . . ?
C22 C21 N4 113.8(11) . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C16 C15 N3 122.8(7) . . ?
C16 C15 C20 120.0 . . ?
C20 C15 N3 117.2(7) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C15 C20 N4 117.5(6) . . ?
C19 C20 N4 122.1(6) . . ?
C19 C20 C15 120.0 . . ?
N3 C14 H14E 109.2 . . ?
N3 C14 H14F 109.2 . . ?
H14E C14 H14F 107.9 . . ?
C11 C14 N3 112.1(9) . . ?
C11 C14 H14E 109.2 . . ?
C11 C14 H14F 109.2 . . ?
C11 C10 H10B 120.8 . . ?
C11 C10 C9 118.4(14) . . ?
C9 C10 H10B 120.8 . . ?
C10 C11 C14 120.1(14) . . ?
C10 C11 C12 121.1(11) . . ?
C12 C11 C14 118.8(14) . . ?
C11 C12 H12B 122.5 . . ?
C13 C12 C11 115.0(15) . . ?
C13 C12 H12B 122.5 . . ?
C12 C13 H13 117.8 . . ?
C8 C13 C12 124.3(14) . . ?
C8 C13 H13 117.8 . . ?
C13 C8 C7 123.5(12) . . ?
C9 C8 C13 117.5(12) . . ?
C9 C8 C7 118.7(13) . . ?
C10 C9 H9A 118.5 . . ?
C8 C9 C10 123.0(16) . . ?
C8 C9 H9A 118.5 . . ?
N2 C7 C8 110.7(9) . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7B C7 H7C 108.1 . . ?
C44 C43 N7 131.0(15) . . ?
C44 C43 C48 119.2(15) . . ?
C44 C43 N7A 118.2(13) . . ?
C48 C43 N7 109.5(15) . . ?
C48 C43 N7A 120.7(14) . . ?
C43 C44 C45 121.8(16) . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.4(16) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 121.1 . . ?
C47 C46 C45 117.7(14) . . ?
C47 C46 H46 121.1 . . ?
C46 C47 H47 119.2 . . ?
C46 C47 C48 121.5(13) . . ?
C48 C47 H47 119.2 . . ?
C43 C48 N8 119.9(13) . . ?
C43 C48 C47 119.5(14) . . ?
C47 C48 N8 120.6(12) . . ?
N8 C49 H49A 108.3 . . ?
N8 C49 H49B 108.3 . . ?
N8 C49 C50 115.8(13) . . ?
H49A C49 H49B 107.4 . . ?
C50 C49 H49A 108.3 . . ?
C50 C49 H49B 108.3 . . ?
C50 C51 H51 121.5 . . ?
C52 C51 H51 121.5 . . ?
C52 C51 C50 117.0(15) . . ?
C51 C50 C49 117.8(14) . . ?
C55 C50 C49 120.3(13) . . ?
C55 C50 C51 121.7(14) . . ?
C50 C55 H55 119.8 . . ?
C50 C55 C54 120.4(14) . . ?
C54 C55 H55 119.8 . . ?
C55 C54 H54 121.0 . . ?
C53 C54 C55 117.9(16) . . ?
C53 C54 H54 121.0 . . ?
C54 C53 C56 117.0(16) . . ?
C52 C53 C54 115.9(14) . . ?
C52 C53 C56 127.1(16) . . ?
C51 C52 C53 126.8(16) . . ?
C51 C52 H52 116.6 . . ?
C53 C52 H52 116.6 . . ?
N9 C56 H56A 109.0 . . ?
N9 C56 H56B 109.0 . . ?
C53 C56 N9 112.9(13) . . ?
C53 C56 H56A 109.0 . . ?
C53 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C61 C62 N10 113.1(14) . . ?
C61 C62 C57 120.0 . . ?
C61 C62 N10A 119.6(8) . . ?
C57 C62 N10 125.0(14) . . ?
C57 C62 N10A 120.3(8) . . ?
C62 C61 C60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C62 C57 N9 117.9(8) . . ?
C58 C57 N9 122.0(8) . . ?
C58 C57 C62 120.0 . . ?
N14 C90 C89 123.7(12) . . ?
C85 C90 N14 120.2(12) . . ?
C85 C90 C89 115.9(14) . . ?
C90 C89 H89 119.4 . . ?
C88 C89 C90 121.3(14) . . ?
C88 C89 H89 119.4 . . ?
C89 C88 H88 119.7 . . ?
C89 C88 C87 120.7(14) . . ?
C87 C88 H88 119.7 . . ?
C88 C87 H87 120.6 . . ?
C86 C87 C88 118.9(18) . . ?
C86 C87 H87 120.6 . . ?
C87 C86 H86 120.4 . . ?
C87 C86 C85 119.2(16) . . ?
C85 C86 H86 120.4 . . ?
C90 C85 N13 116.5(13) . . ?
C90 C85 C86 123.3(13) . . ?
C86 C85 N13 120.1(12) . . ?
N13 C126 H12C 109.2 . . ?
N13 C126 H12D 109.2 . . ?
N13 C126 C123 112.1(10) . . ?
H12C C126 H12D 107.9 . . ?
C123 C126 H12C 109.2 . . ?
C123 C126 H12D 109.2 . . ?
C123 C124 H124 119.9 . . ?
C123 C124 C125 120.2(14) . . ?
C125 C124 H124 119.9 . . ?
C124 C123 C126 122.2(13) . . ?
C124 C123 C122 118.2(12) . . ?
C122 C123 C126 119.5(11) . . ?
C123 C122 H122 120.1 . . ?
C123 C122 C121 119.7(11) . . ?
C121 C122 H122 120.1 . . ?
C122 C121 H121 118.9 . . ?
C120 C121 C122 122.3(13) . . ?
C120 C121 H121 118.9 . . ?
C121 C120 C125 116.9(12) . . ?
C121 C120 C119 121.0(13) . . ?
C125 C120 C119 121.9(11) . . ?
C124 C125 H125 118.8 . . ?
C120 C125 C124 122.4(12) . . ?
C120 C125 H125 118.8 . . ?
N18 C119 C120 114.1(10) . . ?
N18 C119 H11B 108.7 . . ?
N18 C119 H11C 108.7 . . ?
C120 C119 H11B 108.7 . . ?
C120 C119 H11C 108.7 . . ?
H11B C119 H11C 107.6 . . ?
C117 C118 N18 123.1(12) . . ?
C113 C118 N18 117.1(15) . . ?
C113 C118 C117 119.7(16) . . ?
C118 C117 H117 119.5 . . ?
C116 C117 C118 120.9(15) . . ?
C116 C117 H117 119.5 . . ?
C117 C116 H116 120.0 . . ?
C117 C116 C115 119.9(18) . . ?
C115 C116 H116 120.0 . . ?
C116 C115 H115 121.2 . . ?
C114 C115 C116 117.6(18) . . ?
C114 C115 H115 121.2 . . ?
C115 C114 H114 119.2 . . ?
C113 C114 C115 121.5(19) . . ?
C113 C114 H114 119.2 . . ?
C118 C113 N17 116.3(14) . . ?
C114 C113 N17 122.9(14) . . ?
C114 C113 C118 120.2(18) . . ?
N17 C112 H11D 109.7 . . ?
N17 C112 H11E 109.7 . . ?
N17 C112 C109 109.6(10) . . ?
H11D C112 H11E 108.2 . . ?
C109 C112 H11D 109.7 . . ?
C109 C112 H11E 109.7 . . ?
C109 C110 H110 122.0 . . ?
C111 C110 H110 122.0 . . ?
C111 C110 C109 116.0(16) . . ?
C110 C109 C112 119.5(15) . . ?
C108 C109 C112 119.6(13) . . ?
C108 C109 C110 120.7(13) . . ?
C109 C108 H108 120.3 . . ?
C109 C108 C107 119.4(14) . . ?
C107 C108 H108 120.3 . . ?
C108 C107 H107 120.0 . . ?
C106 C107 C108 120.0(16) . . ?
C106 C107 H107 120.0 . . ?
C107 C106 C105 118.7(15) . . ?
C111 C106 C107 121.5(12) . . ?
C111 C106 C105 119.7(13) . . ?
C110 C111 H111 118.9 . . ?
C106 C111 C110 122.2(13) . . ?
C106 C111 H111 118.9 . . ?
N16 C105 H10C 108.7 . . ?
N16 C105 H10D 108.7 . . ?
C106 C105 N16 114.3(11) . . ?
C106 C105 H10C 108.7 . . ?
C106 C105 H10D 108.7 . . ?
H10C C105 H10D 107.6 . . ?
C103 C104 N16 119.2(12) . . ?
C103 C104 C99 128.5(16) . . ?
C99 C104 N16 112.2(13) . . ?
C104 C103 H103 122.0 . . ?
C104 C103 C102 115.9(14) . . ?
C102 C103 H103 122.0 . . ?
C103 C102 H102 119.7 . . ?
C103 C102 C101 120.5(17) . . ?
C101 C102 H102 119.7 . . ?
C102 C101 H101 120.4 . . ?
C100 C101 C102 119.1(19) . . ?
C100 C101 H101 120.4 . . ?
C101 C100 H100 119.4 . . ?
C101 C100 C99 121.2(15) . . ?
C99 C100 H100 119.4 . . ?
N15 C99 C100 122.6(13) . . ?
C104 C99 N15 122.7(15) . . ?
C104 C99 C100 114.6(15) . . ?
N15 C98 H98A 109.9 . . ?
N15 C98 H98B 109.9 . . ?
H98A C98 H98B 108.3 . . ?
C95 C98 N15 108.9(9) . . ?
C95 C98 H98A 109.9 . . ?
C95 C98 H98B 109.9 . . ?
C95 C96 H96 118.5 . . ?
C95 C96 C97 123.0(15) . . ?
C97 C96 H96 118.5 . . ?
C96 C95 C98 123.6(15) . . ?
C96 C95 C94 119.9(11) . . ?
C94 C95 C98 116.5(13) . . ?
C95 C94 H94 120.3 . . ?
C93 C94 C95 119.3(13) . . ?
C93 C94 H94 120.3 . . ?
C94 C93 H93 119.5 . . ?
C94 C93 C92 121.0(14) . . ?
C92 C93 H93 119.5 . . ?
C93 C92 C97 119.6(11) . . ?
C93 C92 C91 122.2(14) . . ?
C97 C92 C91 118.2(12) . . ?
C96 C97 H97 121.6 . . ?
C92 C97 C96 116.8(14) . . ?
C92 C97 H97 121.6 . . ?
N14 C91 H91A 108.8 . . ?
N14 C91 H91B 108.8 . . ?
C92 C91 N14 114.0(9) . . ?
C92 C91 H91A 108.8 . . ?
C92 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
N19 C127 C128 123.6(12) . . ?
C132 C127 N19 119.0(13) . . ?
C132 C127 C128 117.4(13) . . ?
C127 C128 H128 120.8 . . ?
C129 C128 C127 118.5(12) . . ?
C129 C128 H128 120.8 . . ?
C128 C129 H129 119.6 . . ?
C130 C129 C128 120.9(14) . . ?
C130 C129 H129 119.6 . . ?
C129 C130 H130 119.5 . . ?
C129 C130 C131 121.0(14) . . ?
C131 C130 H130 119.5 . . ?
C130 C131 H131 120.0 . . ?
C132 C131 C130 120.1(13) . . ?
C132 C131 H131 120.0 . . ?
C127 C132 N20 113.8(12) . . ?
C131 C132 N20 124.3(11) . . ?
C131 C132 C127 121.9(13) . . ?
N20 C133 H13A 108.2 . . ?
N20 C133 H13B 108.2 . . ?
N20 C133 C134 116.2(12) . . ?
H13A C133 H13B 107.4 . . ?
C134 C133 H13A 108.2 . . ?
C134 C133 H13B 108.2 . . ?
C134 C139 H139 119.1 . . ?
C138 C139 H139 119.1 . . ?
C138 C139 C134 121.8(16) . . ?
C139 C134 C133 124.1(13) . . ?
C135 C134 C133 118.7(13) . . ?
C135 C134 C139 117.2(15) . . ?
C134 C135 H135 118.9 . . ?
C134 C135 C136 122.1(14) . . ?
C136 C135 H135 118.9 . . ?
C135 C136 H136 122.8 . . ?
C135 C136 C137 114.5(14) . . ?
C137 C136 H136 122.8 . . ?
C136 C137 C140 110.3(17) . . ?
C138 C137 C136 125.1(16) . . ?
C138 C137 C140 124.5(16) . . ?
C139 C138 H138 120.5 . . ?
C137 C138 C139 119.0(15) . . ?
C137 C138 H138 120.5 . . ?
N21 C140 C137 111.1(17) . . ?
N21 C140 H14A 109.4 . . ?
N21 C140 H14B 109.4 . . ?
C137 C140 H14A 109.4 . . ?
C137 C140 H14B 109.4 . . ?
H14A C140 H14B 108.0 . . ?
C145 C146 N22 116.5(10) . . ?
C145 C146 C141 120.0 . . ?
C141 C146 N22 123.3(10) . . ?
C146 C145 H145 120.0 . . ?
C146 C145 C144 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C144 H144 120.0 . . ?
C145 C144 C143 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C142 C143 C144 120.0 . . ?
C142 C143 H143 120.0 . . ?
C143 C142 H142 120.0 . . ?
C143 C142 C141 120.0 . . ?
C141 C142 H142 120.0 . . ?
C146 C141 N21 116.1(11) . . ?
C142 C141 N21 123.8(11) . . ?
C142 C141 C146 120.0 . . ?
N22 C147 H14C 110.9 . . ?
N22 C147 H14D 110.9 . . ?
H14C C147 H14D 108.9 . . ?
C148 C147 N22 104.2(16) . . ?
C148 C147 H14C 110.9 . . ?
C148 C147 H14D 110.9 . . ?
C150 C151 C152 120.0 . . ?
C150 C151 C154 115.3(16) . . ?
C152 C151 C154 124.7(16) . . ?
C151 C150 H150 120.0 . . ?
C149 C150 C151 120.0 . . ?
C149 C150 H150 120.0 . . ?
C150 C149 H149 120.0 . . ?
C150 C149 C148 120.0 . . ?
C148 C149 H149 120.0 . . ?
C149 C148 C147 117.5(13) . . ?
C153 C148 C147 120.9(12) . . ?
C153 C148 C149 120.0 . . ?
C148 C153 H153 120.0 . . ?
C148 C153 C152 120.0 . . ?
C152 C153 H153 120.0 . . ?
C151 C152 H152 120.0 . . ?
C153 C152 C151 120.0 . . ?
C153 C152 H152 120.0 . . ?
N23 C154 C151 113(3) . . ?
N23 C154 H15A 109.0 . . ?
N23 C154 H15B 109.0 . . ?
C151 C154 H15A 109.0 . . ?
C151 C154 H15B 109.0 . . ?
H15A C154 H15B 107.8 . . ?
C159 C160 N24 136(2) . . ?
C159 C160 C155 120.0 . . ?
C155 C160 N24 102(2) . . ?
C160 C159 H159 120.0 . . ?
C158 C159 C160 120.0 . . ?
C158 C159 H159 120.0 . . ?
C159 C158 H158 120.0 . . ?
C159 C158 C157 120.0 . . ?
C157 C158 H158 120.0 . . ?
C158 C157 H157 120.0 . . ?
C158 C157 C156 120.0 . . ?
C156 C157 H157 120.0 . . ?
C157 C156 H156 120.0 . . ?
C155 C156 C157 120.0 . . ?
C155 C156 H156 120.0 . . ?
C160 C155 N23 112(2) . . ?
C156 C155 N23 126(2) . . ?
C156 C155 C160 120.0 . . ?
N24 C161 H16A 110.2 . . ?
N24 C161 H16B 110.2 . . ?
H16A C161 H16B 108.5 . . ?
C162 C161 N24 108(3) . . ?
C162 C161 H16A 110.2 . . ?
C162 C161 H16B 110.2 . . ?
C166 C165 C164 120.0 . . ?
C166 C165 C168 119.9(12) . . ?
C164 C165 C168 120.1(12) . . ?
C165 C166 H166 120.0 . . ?
C165 C166 C167 120.0 . . ?
C167 C166 H166 120.0 . . ?
C166 C167 H167 120.0 . . ?
C162 C167 C166 120.0 . . ?
C162 C167 H167 120.0 . . ?
C167 C162 C161 126(2) . . ?
C167 C162 C163 120.0 . . ?
C163 C162 C161 114(2) . . ?
C162 C163 H163 120.0 . . ?
C162 C163 C164 120.0 . . ?
C164 C163 H163 120.0 . . ?
C165 C164 H164 120.0 . . ?
C163 C164 C165 120.0 . . ?
C163 C164 H164 120.0 . . ?
N19 C168 H16C 109.9 . . ?
N19 C168 H16D 109.9 . . ?
C165 C168 N19 108.9(12) . . ?
C165 C168 H16C 109.9 . . ?
C165 C168 H16D 109.9 . . ?
H16C C168 H16D 108.3 . . ?
C2A C1A H1A 127.2 . . ?
N1A C1A H1A 127.2 . . ?
N1A C1A C2A 106(3) . . ?
C1A C2A C3A 108(3) . . ?
C1A C2A C9A 130(3) . . ?
C9A C2A C3A 121(3) . . ?
C8A C3A C2A 102.0(18) . . ?
C8A C3A C4A 120.0 . . ?
C4A C3A C2A 137.8(18) . . ?
C3A C8A C7A 120.0 . . ?
N1A C8A C3A 105.6(19) . . ?
N1A C8A C7A 134.3(19) . . ?
C8A C7A H7AA 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7AA 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A H5AA 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C2A C9A H9AA 105.6 . . ?
C2A C9A H9AB 105.6 . . ?
H9AA C9A H9AB 106.1 . . ?
C10A C9A C2A 127(3) . . ?
C10A C9A H9AA 105.6 . . ?
C10A C9A H9AB 105.6 . . ?
C9A C10A H10E 93.3 . . ?
C9A C10A N2A 99(2) . . ?
C9A C10A C11A 129(3) . . ?
N2A C10A H10E 93.3 . . ?
N2A C10A C11A 131(4) . . ?
C11A C10A H10E 93.3 . . ?
C1A N1A C8A 118(3) . . ?
C1A N1A H1AA 120.8 . . ?
C8A N1A H1AA 120.8 . . ?
C10A N2A H2AA 115.9 . . ?
C10A N2A C12A 128(3) . . ?
C12A N2A H2AA 115.9 . . ?
O1A C12A N2A 96(3) . . ?
C2B C1B H1B 127.8 . . ?
N1B C1B H1B 127.8 . . ?
N1B C1B C2B 104(4) . . ?
C1B C2B C3B 108(4) . . ?
C1B C2B C9B 141(6) . . ?
C3B C2B C9B 110(5) . . ?
C4B C3B C2B 133(3) . . ?
C4B C3B C8B 120.0 . . ?
C8B C3B C2B 106(3) . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B H7BA 120.0 . . ?
C6B C7B C8B 120.0 . . ?
C8B C7B H7BA 120.0 . . ?
C3B C8B N1B 108(2) . . ?
C7B C8B C3B 120.0 . . ?
C7B C8B N1B 131(2) . . ?
C1B N1B H1BA 124.6 . . ?
C8B N1B C1B 111(3) . . ?
C8B N1B H1BA 124.6 . . ?
N2S C3S C4S 174.4(15) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N1S C1S C2S 174.1(13) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N4S C7S C8S 169(4) . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
N3S C5S C6S 174(5) . . ?
Cl2A Pd6A Cl1A 87.5 . . ?
N11A Pd6A Cl1A 92.2 . . ?
N11A Pd6A Cl2A 174.9 . . ?
N11A Pd6A N12A 87.2 . . ?
N12A Pd6A Cl1A 178.9 . . ?
N12A Pd6A Cl2A 93.0 . . ?
Pd4 N7A H7A 112.5 . . ?
C43 N7A Pd4 105.1(8) . . ?
C43 N7A H7A 112.5 . . ?
C43 N7A C84A 108.1(8) . . ?
C84A N7A Pd4 105.5(2) . . ?
C84A N7A H7A 112.5 . . ?
Pd5 N10A H10A 107.8 . . ?
C62 N10A Pd5 101.6(5) . . ?
C62 N10A H10A 107.8 . . ?
C63A N10A Pd5 120.0(3) . . ?
C63A N10A C62 111.2(7) . . ?
C63A N10A H10A 107.8 . . ?
Pd6A N11A H11A 106.2 . . ?
C70A N11A Pd6A 119.5 . . ?
C70A N11A H11A 106.2 . . ?
C70A N11A C71A 103.2 . . ?
C71A N11A Pd6A 114.5 . . ?
C71A N11A H11A 106.2 . . ?
Pd6A N12A H12A 112.3 . . ?
C76A N12A Pd6A 103.8 . . ?
C76A N12A H12A 112.3 . . ?
C76A N12A C77A 113.7 . . ?
C77A N12A Pd6A 101.6 . . ?
C77A N12A H12A 112.3 . . ?
N10A C63A H63C 108.0 . . ?
N10A C63A H63D 108.0 . . ?
N10A C63A C64A 117.3 . . ?
H63C C63A H63D 107.2 . . ?
C64A C63A H63C 108.0 . . ?
C64A C63A H63D 108.0 . . ?
C66A C67A C68A 119.9 . . ?
C66A C67A C70A 119.0 . . ?
C68A C67A C70A 118.9 . . ?
C67A C66A H66A 120.0 . . ?
C67A C66A C65A 120.1 . . ?
C65A C66A H66A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C65A C64A C63A 116.6 . . ?
C65A C64A C69A 120.0 . . ?
C69A C64A C63A 123.1 . . ?
C64A C69A H69A 120.0 . . ?
C68A C69A C64A 120.1 . . ?
C68A C69A H69A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
N11A C70A C67A 122.5 . . ?
N11A C70A H70C 106.7 . . ?
N11A C70A H70D 106.7 . . ?
C67A C70A H70C 106.7 . . ?
C67A C70A H70D 106.7 . . ?
H70C C70A H70D 106.6 . . ?
C75A C76A N12A 122.9 . . ?
C75A C76A C71A 120.1 . . ?
C71A C76A N12A 116.9 . . ?
C76A C75A H75A 120.1 . . ?
C76A C75A C74A 119.9 . . ?
C74A C75A H75A 120.1 . . ?
C75A C74A H74A 120.0 . . ?
C75A C74A C73A 120.1 . . ?
C73A C74A H74A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C72A C73A C74A 119.9 . . ?
C72A C73A H73A 120.0 . . ?
C73A C72A H72A 120.0 . . ?
C73A C72A C71A 120.1 . . ?
C71A C72A H72A 120.0 . . ?
C76A C71A N11A 113.5 . . ?
C72A C71A N11A 124.2 . . ?
C72A C71A C76A 119.9 . . ?
N12A C77A H77C 110.9 . . ?
N12A C77A H77D 110.9 . . ?
N12A C77A C78A 104.1 . . ?
H77C C77A H77D 109.0 . . ?
C78A C77A H77C 110.9 . . ?
C78A C77A H77D 110.9 . . ?
C80A C79A H79A 120.0 . . ?
C80A C79A C78A 120.0 . . ?
C78A C79A H79A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C79A C80A C81A 120.0 . . ?
C81A C80A H80A 120.0 . . ?
C80A C81A C84A 119.5 . . ?
C82A C81A C80A 119.9 . . ?
C82A C81A C84A 120.6 . . ?
C81A C82A H82A 120.0 . . ?
C83A C82A C81A 120.0 . . ?
C83A C82A H82A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C82A C83A C78A 120.0 . . ?
C78A C83A H83A 120.0 . . ?
C79A C78A C77A 120.8 . . ?
C83A C78A C77A 119.2 . . ?
C83A C78A C79A 120.0 . . ?
N7A C84A H84C 108.1 . . ?
N7A C84A H84D 108.1 . . ?
C81A C84A N7A 116.7 . . ?
C81A C84A H84C 108.1 . . ?
C81A C84A H84D 108.1 . . ?
H84C C84A H84D 107.3 . . ?
N23 Pd13 Cl26 89.7(12) . . ?
N23 Pd13 Cl25 170.1(19) . . ?
N24 Pd13 N23 77.9(15) . . ?
N24 Pd13 Cl26 161.6(18) . . ?
N24 Pd13 Cl25 97.7(19) . . ?
Cl26 Pd13 Cl25 92.3(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N2 C6 C5 156.9(9) . . . . ?
Pd1 N2 C6 C1 -20.8(12) . . . . ?
Pd1 N2 C7 C8 -170.2(9) . . . . ?
Pd1 N1 C1 C6 7.2(11) . . . . ?
Pd1 N1 C1 C2 -167.6(10) . . . . ?
Pd1 N1 C42 C39 -56.2(15) . . . . ?
Pd3 N6 C35 C36 -174.4(10) . . . . ?
Pd3 N6 C34 C33 161.0(12) . . . . ?
Pd3 N6 C34 C29 -16.4(16) . . . . ?
Pd3 N5 C29 C34 9.0(15) . . . . ?
Pd3 N5 C29 C30 -171.8(12) . . . . ?
Pd3 N5 C28 C25 -51.0(15) . . . . ?
Pd2 N4 C21 C22 -163.2(12) . . . . ?
Pd2 N4 C20 C15 -17.0(8) . . . . ?
Pd2 N4 C20 C19 169.5(5) . . . . ?
Pd2 N3 C15 C16 -172.2(4) . . . . ?
Pd2 N3 C15 C20 7.4(8) . . . . ?
Pd2 N3 C14 C11 -53.1(17) . . . . ?
Pd4 N7 C84 C81 46.5(8) . . . . ?
Pd4 N7 C43 C44 157.1(19) . . . . ?
Pd4 N7 C43 C48 -30.5(16) . . . . ?
Pd4 N8 C48 C43 17.7(19) . . . . ?
Pd4 N8 C48 C47 -160.8(13) . . . . ?
Pd4 N8 C49 C50 175.1(10) . . . . ?
Pd4 N7A C84A C81A 41.0(3) . . . . ?
Pd5 N10 C63 C64 -65.4(6) . . . . ?
Pd5 N10 C62 C61 172.5(6) . . . . ?
Pd5 N10 C62 C57 8.5(12) . . . . ?
Pd5 N9 C56 C53 -70.6(17) . . . . ?
Pd5 N9 C57 C62 19.4(11) . . . . ?
Pd5 N9 C57 C58 -164.3(6) . . . . ?
Pd5 N10A C63A C64A -70.8(4) . . . . ?
Pd6 N11 C70 C67 37.3 . . . . ?
Pd6 N11 C71 C76 -1.7 . . . . ?
Pd6 N11 C71 C72 161.0 . . . . ?
Pd6 N12 C76 C75 -156.9 . . . . ?
Pd6 N12 C76 C71 21.1 . . . . ?
Pd6 N12 C77 C78 -175.3 . . . . ?
Cl11 Pd6 N11 C70 68.9 . . . . ?
Cl11 Pd6 N11 C71 -168.0 . . . . ?
N7 C43 C44 C45 164.4(18) . . . . ?
N7 C43 C48 N8 7(2) . . . . ?
N7 C43 C48 C47 -174.5(15) . . . . ?
N10 C63 C64 C65 -75.7 . . . . ?
N10 C63 C64 C69 98.2 . . . . ?
N10 C62 C61 C60 -164.9(10) . . . . ?
N10 C62 C57 N9 -20.7(14) . . . . ?
N10 C62 C57 C58 163.0(12) . . . . ?
N12 Pd6 N11 C70 -112.0 . . . . ?
N12 Pd6 N11 C71 11.1 . . . . ?
N12 C76 C75 C74 178.0 . . . . ?
N12 C76 C71 N11 -14.6 . . . . ?
N12 C76 C71 C72 -178.2 . . . . ?
N12 C77 C78 C79 -77.6 . . . . ?
N12 C77 C78 C83 100.3 . . . . ?
C63 N10 C62 C61 -78.6(8) . . . . ?
C63 N10 C62 C57 117.4(7) . . . . ?
C63 C64 C69 C68 -173.8 . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C70 N11 -70.6 . . . . ?
C66 C65 C64 C63 174.1 . . . . ?
C66 C65 C64 C69 0.0 . . . . ?
C65 C64 C69 C68 -0.1 . . . . ?
C64 C69 C68 C67 0.0 . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C68 C67 C70 N11 92.7 . . . . ?
C70 N11 C71 C76 129.8 . . . . ?
C70 N11 C71 C72 -67.5 . . . . ?
C70 C67 C66 C65 163.2 . . . . ?
C70 C67 C68 C69 -163.2 . . . . ?
C76 N12 C77 C78 -64.5 . . . . ?
C76 C75 C74 C73 0.0 . . . . ?
C75 C76 C71 N11 163.4 . . . . ?
C75 C76 C71 C72 -0.1 . . . . ?
C75 C74 C73 C72 0.0 . . . . ?
C74 C73 C72 C71 0.0 . . . . ?
C73 C72 C71 N11 -161.5 . . . . ?
C73 C72 C71 C76 0.1 . . . . ?
C71 N11 C70 C67 -91.2 . . . . ?
C71 C76 C75 C74 0.0 . . . . ?
C77 N12 C76 C75 93.7 . . . . ?
C77 N12 C76 C71 -88.3 . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C79 C80 C81 C84 179.4 . . . . ?
C80 C79 C78 C77 177.8 . . . . ?
C80 C79 C78 C83 0.0 . . . . ?
C80 C81 C82 C83 -0.1 . . . . ?
C80 C81 C84 N7 -87.1 . . . . ?
C81 C82 C83 C78 0.1 . . . . ?
C82 C81 C84 N7 92.2 . . . . ?
C82 C83 C78 C77 -177.9 . . . . ?
C82 C83 C78 C79 -0.1 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C84 N7 C43 C44 -57(2) . . . . ?
C84 N7 C43 C48 115.6(13) . . . . ?
C84 C81 C82 C83 -179.4 . . . . ?
Pd7 N14 C90 C89 -155.6(10) . . . . ?
Pd7 N14 C90 C85 19.3(12) . . . . ?
Pd7 N14 C91 C92 165.6(10) . . . . ?
Pd7 N13 C85 C90 -7.9(11) . . . . ?
Pd7 N13 C85 C86 167.9(10) . . . . ?
Pd7 N13 C126 C123 52.8(13) . . . . ?
Pd9 N18 C119 C120 175.1(10) . . . . ?
Pd9 N18 C118 C117 -163.7(10) . . . . ?
Pd9 N18 C118 C113 20.0(13) . . . . ?
Pd9 N17 C113 C118 -2.8(13) . . . . ?
Pd9 N17 C113 C114 168.3(14) . . . . ?
Pd9 N17 C112 C109 47.4(15) . . . . ?
Pd8 N16 C105 C106 159.4(12) . . . . ?
Pd8 N16 C104 C103 -166.1(9) . . . . ?
Pd8 N16 C104 C99 15.9(11) . . . . ?
Pd8 N15 C99 C104 -8.4(13) . . . . ?
Pd8 N15 C99 C100 169.2(10) . . . . ?
Pd8 N15 C98 C95 56.6(16) . . . . ?
Pd10 N19 C127 C128 -167.0(15) . . . . ?
Pd10 N19 C127 C132 11(2) . . . . ?
Pd10 N19 C168 C165 -48.5(16) . . . . ?
Pd10 N20 C132 C127 -19.4(17) . . . . ?
Pd10 N20 C132 C131 160.0(13) . . . . ?
Pd10 N20 C133 C134 -173.3(9) . . . . ?
Pd11 N21 C140 C137 55(2) . . . . ?
Pd11 N21 C141 C146 -18.5(13) . . . . ?
Pd11 N21 C141 C142 164.3(6) . . . . ?
Pd11 N22 C146 C145 -165.2(6) . . . . ?
Pd11 N22 C146 C141 19.2(12) . . . . ?
Pd11 N22 C147 C148 65.5(15) . . . . ?
Pd12 N23 C154 C151 -44(3) . . . . ?
Pd12 N23 C155 C160 -11(2) . . . . ?
Pd12 N23 C155 C156 -175.8(14) . . . . ?
Pd12 N24 C160 C159 156.6(19) . . . . ?
Pd12 N24 C160 C155 -41(3) . . . . ?
Pd12 N24 C161 C162 -175(2) . . . . ?
N2 C6 C5 C4 172.4(13) . . . . ?
N2 C6 C1 N1 9.3(14) . . . . ?
N2 C6 C1 C2 -175.7(11) . . . . ?
N1 C42 C39 C38 95.7(14) . . . . ?
N1 C42 C39 C40 -80.4(18) . . . . ?
N6 C34 C33 C32 170.9(16) . . . . ?
N6 C34 C29 N5 5(2) . . . . ?
N6 C34 C29 C30 -174.2(15) . . . . ?
N5 C28 C25 C24 92.8(15) . . . . ?
N5 C28 C25 C26 -85.0(18) . . . . ?
N3 C15 C16 C17 179.6(9) . . . . ?
N3 C15 C20 N4 6.8(9) . . . . ?
N3 C15 C20 C19 -179.6(8) . . . . ?
N3 C14 C11 C10 102.4(15) . . . . ?
N3 C14 C11 C12 -79.5(18) . . . . ?
N8 C49 C50 C51 -73.5(17) . . . . ?
N8 C49 C50 C55 101.0(17) . . . . ?
N14 C90 C89 C88 -175.6(12) . . . . ?
N14 C90 C85 N13 -7.9(15) . . . . ?
N14 C90 C85 C86 176.4(12) . . . . ?
N13 C126 C123 C124 83.9(17) . . . . ?
N13 C126 C123 C122 -99.8(14) . . . . ?
N18 C118 C117 C116 -174.3(14) . . . . ?
N18 C118 C113 N17 -11.6(16) . . . . ?
N18 C118 C113 C114 177.1(13) . . . . ?
N17 C112 C109 C110 85.2(17) . . . . ?
N17 C112 C109 C108 -89.7(16) . . . . ?
N16 C104 C103 C102 -175.1(12) . . . . ?
N16 C104 C99 N15 -5.1(14) . . . . ?
N16 C104 C99 C100 177.1(11) . . . . ?
N15 C98 C95 C96 77.9(18) . . . . ?
N15 C98 C95 C94 -103.6(14) . . . . ?
N19 C127 C128 C129 175.3(17) . . . . ?
N19 C127 C132 N20 6(2) . . . . ?
N19 C127 C132 C131 -173.7(16) . . . . ?
N20 C133 C134 C139 -98.7(17) . . . . ?
N20 C133 C134 C135 79.9(18) . . . . ?
N22 C146 C145 C144 -175.8(11) . . . . ?
N22 C146 C141 N21 -1.9(15) . . . . ?
N22 C146 C141 C142 175.5(11) . . . . ?
N22 C147 C148 C149 89.9(18) . . . . ?
N22 C147 C148 C153 -104.4(17) . . . . ?
N24 C160 C159 C158 160(3) . . . . ?
N24 C160 C155 N23 28(2) . . . . ?
N24 C160 C155 C156 -166(2) . . . . ?
N24 C161 C162 C167 -78(3) . . . . ?
N24 C161 C162 C163 106(3) . . . . ?
C6 N2 C7 C8 67.8(14) . . . . ?
C6 C5 C4 C3 8(2) . . . . ?
C5 C6 C1 N1 -168.5(10) . . . . ?
C5 C6 C1 C2 6.5(17) . . . . ?
C5 C4 C3 C2 -4(2) . . . . ?
C4 C3 C2 C1 0(2) . . . . ?
C3 C2 C1 N1 172.6(12) . . . . ?
C3 C2 C1 C6 -2.0(19) . . . . ?
C1 N1 C42 C39 71.4(17) . . . . ?
C1 C6 C5 C4 -10.0(18) . . . . ?
C42 N1 C1 C6 -123.5(12) . . . . ?
C42 N1 C1 C2 61.7(15) . . . . ?
C42 C39 C40 C41 176.4(12) . . . . ?
C38 C39 C40 C41 1(2) . . . . ?
C39 C38 C37 C36 6(2) . . . . ?
C39 C40 C41 C36 0(2) . . . . ?
C40 C41 C36 C37 3(2) . . . . ?
C40 C41 C36 C35 175.7(12) . . . . ?
C41 C36 C37 C38 -6(2) . . . . ?
C41 C36 C35 N6 -97.6(15) . . . . ?
C37 C38 C39 C42 179.9(12) . . . . ?
C37 C38 C39 C40 -4(2) . . . . ?
C37 C36 C35 N6 75.7(17) . . . . ?
C35 N6 C34 C33 -74.0(17) . . . . ?
C35 N6 C34 C29 108.6(15) . . . . ?
C35 C36 C37 C38 -179.1(12) . . . . ?
C34 N6 C35 C36 62.0(16) . . . . ?
C34 C33 C32 C31 14(3) . . . . ?
C33 C34 C29 N5 -172.7(12) . . . . ?
C33 C34 C29 C30 8(2) . . . . ?
C33 C32 C31 C30 -12(4) . . . . ?
C32 C31 C30 C29 7(3) . . . . ?
C31 C30 C29 N5 174.7(15) . . . . ?
C31 C30 C29 C34 -6(3) . . . . ?
C29 N5 C28 C25 71.9(18) . . . . ?
C29 C34 C33 C32 -12(2) . . . . ?
C28 N5 C29 C34 -118.5(16) . . . . ?
C28 N5 C29 C30 60.7(17) . . . . ?
C28 C25 C26 C27 177.2(13) . . . . ?
C23 C24 C25 C28 -177.3(12) . . . . ?
C23 C24 C25 C26 0.6(19) . . . . ?
C23 C22 C21 N4 84.1(17) . . . . ?
C24 C23 C22 C27 1.3(19) . . . . ?
C24 C23 C22 C21 -179.5(12) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
C25 C26 C27 C22 1(2) . . . . ?
C26 C27 C22 C23 -1.3(19) . . . . ?
C26 C27 C22 C21 179.6(13) . . . . ?
C27 C22 C21 N4 -96.8(16) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C21 N4 C20 C15 104.1(9) . . . . ?
C21 N4 C20 C19 -69.4(10) . . . . ?
C15 N3 C14 C11 76.9(17) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C20 N4 -173.6(8) . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 N4 173.3(9) . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C20 N4 C21 C22 75.9(15) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C14 N3 C15 C16 55.1(10) . . . . ?
C14 N3 C15 C20 -125.4(9) . . . . ?
C14 C11 C12 C13 174.8(11) . . . . ?
C10 C11 C12 C13 -7.1(17) . . . . ?
C11 C10 C9 C8 6(2) . . . . ?
C11 C12 C13 C8 7.6(18) . . . . ?
C12 C13 C8 C9 -1.5(18) . . . . ?
C12 C13 C8 C7 172.1(12) . . . . ?
C13 C8 C9 C10 -5.6(19) . . . . ?
C13 C8 C7 N2 -91.6(14) . . . . ?
C9 C10 C11 C14 178.9(12) . . . . ?
C9 C10 C11 C12 0.9(18) . . . . ?
C9 C8 C7 N2 82.0(15) . . . . ?
C7 N2 C6 C5 -79.1(13) . . . . ?
C7 N2 C6 C1 103.3(12) . . . . ?
C7 C8 C9 C10 -179.5(12) . . . . ?
C43 N7 C84 C81 -91.4(10) . . . . ?
C43 C44 C45 C46 12(3) . . . . ?
C43 N7A C84A C81A -71.1(8) . . . . ?
C44 C43 C48 N8 -179.6(18) . . . . ?
C44 C43 C48 C47 -1(3) . . . . ?
C44 C43 N7A Pd4 168.3(16) . . . . ?
C44 C43 N7A C84A -79.3(19) . . . . ?
C44 C45 C46 C47 -7(3) . . . . ?
C45 C46 C47 C48 -1(3) . . . . ?
C46 C47 C48 N8 -176.0(15) . . . . ?
C46 C47 C48 C43 5(3) . . . . ?
C48 N8 C49 C50 -66.1(16) . . . . ?
C48 C43 C44 C45 -7(3) . . . . ?
C48 C43 N7A Pd4 4(2) . . . . ?
C48 C43 N7A C84A 116.8(16) . . . . ?
C49 N8 C48 C43 -104.6(17) . . . . ?
C49 N8 C48 C47 76.8(18) . . . . ?
C49 C50 C55 C54 179.8(15) . . . . ?
C51 C50 C55 C54 -6(2) . . . . ?
C50 C51 C52 C53 3(3) . . . . ?
C50 C55 C54 C53 6(2) . . . . ?
C55 C54 C53 C52 -1(2) . . . . ?
C55 C54 C53 C56 176.6(14) . . . . ?
C54 C53 C52 C51 -3(3) . . . . ?
C54 C53 C56 N9 95.8(18) . . . . ?
C52 C51 C50 C49 176.3(15) . . . . ?
C52 C51 C50 C55 2(2) . . . . ?
C52 C53 C56 N9 -87(2) . . . . ?
C56 N9 C57 C62 -111.1(12) . . . . ?
C56 N9 C57 C58 65.1(15) . . . . ?
C56 C53 C52 C51 179.5(17) . . . . ?
C62 N10 C63 C64 -170.8(15) . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C62 N10A C63A C64A 171.0(7) . . . . ?
C61 C62 C57 N9 176.3(11) . . . . ?
C61 C62 C57 C58 0.0 . . . . ?
C61 C62 N10A Pd5 164.6(6) . . . . ?
C61 C62 N10A C63A -66.6(7) . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C59 C58 C57 N9 -176.2(12) . . . . ?
C59 C58 C57 C62 0.0 . . . . ?
C57 N9 C56 C53 54.8(19) . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C57 C62 N10A Pd5 -18.9(8) . . . . ?
C57 C62 N10A C63A 110.0(7) . . . . ?
C90 N14 C91 C92 -71.0(15) . . . . ?
C90 C89 C88 C87 -4(2) . . . . ?
C89 C90 C85 N13 167.4(10) . . . . ?
C89 C90 C85 C86 -8.3(17) . . . . ?
C89 C88 C87 C86 -4(2) . . . . ?
C88 C87 C86 C85 5(2) . . . . ?
C87 C86 C85 N13 -174.1(12) . . . . ?
C87 C86 C85 C90 1(2) . . . . ?
C85 N13 C126 C123 -72.3(15) . . . . ?
C85 C90 C89 C88 9.3(19) . . . . ?
C126 N13 C85 C90 121.8(12) . . . . ?
C126 N13 C85 C86 -62.3(14) . . . . ?
C126 C123 C122 C121 177.3(11) . . . . ?
C124 C123 C122 C121 -6(2) . . . . ?
C123 C124 C125 C120 -5(2) . . . . ?
C123 C122 C121 C120 2.8(19) . . . . ?
C122 C121 C120 C125 -0.2(18) . . . . ?
C122 C121 C120 C119 176.3(11) . . . . ?
C121 C120 C125 C124 1.0(18) . . . . ?
C121 C120 C119 N18 -76.0(16) . . . . ?
C125 C124 C123 C126 -176.6(12) . . . . ?
C125 C124 C123 C122 7(2) . . . . ?
C125 C120 C119 N18 100.3(14) . . . . ?
C119 N18 C118 C117 70.1(15) . . . . ?
C119 N18 C118 C113 -106.2(13) . . . . ?
C119 C120 C125 C124 -175.5(12) . . . . ?
C118 N18 C119 C120 -60.8(15) . . . . ?
C118 C117 C116 C115 -1(3) . . . . ?
C117 C118 C113 N17 172.0(11) . . . . ?
C117 C118 C113 C114 1(2) . . . . ?
C117 C116 C115 C114 -2(3) . . . . ?
C116 C115 C114 C113 4(3) . . . . ?
C115 C114 C113 N17 -174.4(15) . . . . ?
C115 C114 C113 C118 -4(3) . . . . ?
C113 N17 C112 C109 -80.2(15) . . . . ?
C113 C118 C117 C116 2(2) . . . . ?
C112 N17 C113 C118 129.2(12) . . . . ?
C112 N17 C113 C114 -59.7(18) . . . . ?
C112 C109 C108 C107 175.1(12) . . . . ?
C110 C109 C108 C107 0(2) . . . . ?
C109 C110 C111 C106 0(2) . . . . ?
C109 C108 C107 C106 1(2) . . . . ?
C108 C107 C106 C111 -2(2) . . . . ?
C108 C107 C106 C105 178.9(12) . . . . ?
C107 C106 C111 C110 1(2) . . . . ?
C107 C106 C105 N16 -81.9(18) . . . . ?
C111 C110 C109 C112 -175.9(12) . . . . ?
C111 C110 C109 C108 -1(2) . . . . ?
C111 C106 C105 N16 99.2(16) . . . . ?
C105 N16 C104 C103 71.2(14) . . . . ?
C105 N16 C104 C99 -106.9(11) . . . . ?
C105 C106 C111 C110 -179.7(13) . . . . ?
C104 N16 C105 C106 -77.5(16) . . . . ?
C104 C103 C102 C101 -2(2) . . . . ?
C103 C104 C99 N15 177.1(12) . . . . ?
C103 C104 C99 C100 -0.7(18) . . . . ?
C103 C102 C101 C100 0(3) . . . . ?
C102 C101 C100 C99 2(3) . . . . ?
C101 C100 C99 N15 -179.3(14) . . . . ?
C101 C100 C99 C104 -2(2) . . . . ?
C99 N15 C98 C95 -74.8(17) . . . . ?
C99 C104 C103 C102 3(2) . . . . ?
C98 N15 C99 C104 126.3(12) . . . . ?
C98 N15 C99 C100 -56.2(15) . . . . ?
C98 C95 C94 C93 -178.2(11) . . . . ?
C96 C95 C94 C93 0.3(17) . . . . ?
C95 C96 C97 C92 -8.0(18) . . . . ?
C95 C94 C93 C92 -2.1(18) . . . . ?
C94 C93 C92 C97 -1.2(17) . . . . ?
C94 C93 C92 C91 177.0(11) . . . . ?
C93 C92 C97 C96 5.9(16) . . . . ?
C93 C92 C91 N14 -84.0(16) . . . . ?
C97 C96 C95 C98 -176.7(11) . . . . ?
C97 C96 C95 C94 4.9(19) . . . . ?
C97 C92 C91 N14 94.2(13) . . . . ?
C91 N14 C90 C89 78.7(13) . . . . ?
C91 N14 C90 C85 -106.4(11) . . . . ?
C91 C92 C97 C96 -172.3(11) . . . . ?
C127 N19 C168 C165 81.1(16) . . . . ?
C127 C128 C129 C130 2(3) . . . . ?
C128 C127 C132 N20 -176.0(15) . . . . ?
C128 C127 C132 C131 5(3) . . . . ?
C128 C129 C130 C131 -3(3) . . . . ?
C129 C130 C131 C132 4(3) . . . . ?
C130 C131 C132 N20 175.4(15) . . . . ?
C130 C131 C132 C127 -5(3) . . . . ?
C132 N20 C133 C134 61.5(16) . . . . ?
C132 C127 C128 C129 -3(3) . . . . ?
C133 N20 C132 C127 107.8(16) . . . . ?
C133 N20 C132 C131 -72.9(19) . . . . ?
C133 C134 C135 C136 -174.5(15) . . . . ?
C139 C134 C135 C136 4(2) . . . . ?
C134 C139 C138 C137 1(2) . . . . ?
C134 C135 C136 C137 -6(3) . . . . ?
C135 C136 C137 C138 5(3) . . . . ?
C135 C136 C137 C140 -177.7(15) . . . . ?
C136 C137 C138 C139 -3(3) . . . . ?
C136 C137 C140 N21 97(2) . . . . ?
C138 C139 C134 C133 177.0(15) . . . . ?
C138 C139 C134 C135 -2(2) . . . . ?
C138 C137 C140 N21 -86(2) . . . . ?
C140 N21 C141 C146 119.0(15) . . . . ?
C140 N21 C141 C142 -58.3(17) . . . . ?
C140 C137 C138 C139 -179.7(16) . . . . ?
C146 N22 C147 C148 -177.8(13) . . . . ?
C146 C145 C144 C143 0.0 . . . . ?
C145 C146 C141 N21 -177.4(12) . . . . ?
C145 C146 C141 C142 0.0 . . . . ?
C145 C144 C143 C142 0.0 . . . . ?
C144 C143 C142 C141 0.0 . . . . ?
C143 C142 C141 N21 177.2(13) . . . . ?
C143 C142 C141 C146 0.0 . . . . ?
C141 N21 C140 C137 -72(2) . . . . ?
C141 C146 C145 C144 0.0 . . . . ?
C147 N22 C146 C145 67.2(16) . . . . ?
C147 N22 C146 C141 -108.5(15) . . . . ?
C147 C148 C153 C152 -165(2) . . . . ?
C151 C150 C149 C148 0.0 . . . . ?
C150 C151 C152 C153 0.0 . . . . ?
C150 C151 C154 N23 84(2) . . . . ?
C150 C149 C148 C147 166(2) . . . . ?
C150 C149 C148 C153 0.0 . . . . ?
C149 C148 C153 C152 0.0 . . . . ?
C148 C153 C152 C151 0.0 . . . . ?
C152 C151 C150 C149 0.0 . . . . ?
C152 C151 C154 N23 -97(3) . . . . ?
C154 N23 C155 C160 -135.8(17) . . . . ?
C154 N23 C155 C156 59(3) . . . . ?
C154 C151 C150 C149 179(3) . . . . ?
C154 C151 C152 C153 -179(3) . . . . ?
C160 N24 C161 C162 26(5) . . . . ?
C160 N24 Pd13 N23 49(3) . . . . ?
C160 N24 Pd13 Cl26 98(4) . . . . ?
C160 N24 Pd13 Cl25 -140(3) . . . . ?
C160 C159 C158 C157 0.0 . . . . ?
C159 C160 C155 N23 -166(2) . . . . ?
C159 C160 C155 C156 0.0 . . . . ?
C159 C158 C157 C156 0.0 . . . . ?
C158 C157 C156 C155 0.0 . . . . ?
C157 C156 C155 N23 164(3) . . . . ?
C157 C156 C155 C160 0.0 . . . . ?
C155 N23 C154 C151 82(3) . . . . ?
C155 C160 C159 C158 0.0 . . . . ?
C161 N24 C160 C159 -47(5) . . . . ?
C161 N24 C160 C155 115(4) . . . . ?
C161 N24 Pd13 N23 -126(3) . . . . ?
C161 N24 Pd13 Cl26 -78(5) . . . . ?
C161 N24 Pd13 Cl25 45(4) . . . . ?
C161 C162 C163 C164 176.0(17) . . . . ?
C165 C166 C167 C162 0.0 . . . . ?
C166 C165 C164 C163 0.0 . . . . ?
C166 C165 C168 N19 -92.4(13) . . . . ?
C166 C167 C162 C161 -175.5(19) . . . . ?
C166 C167 C162 C163 0.0 . . . . ?
C167 C162 C163 C164 0.0 . . . . ?
C162 C163 C164 C165 0.0 . . . . ?
C164 C165 C166 C167 0.0 . . . . ?
C164 C165 C168 N19 89.0(13) . . . . ?
C168 N19 C127 C128 59(2) . . . . ?
C168 N19 C127 C132 -122.5(18) . . . . ?
C168 C165 C166 C167 -178.6(11) . . . . ?
C168 C165 C164 C163 178.6(11) . . . . ?
C1A C2A C3A C8A 6(4) . . . . ?
C1A C2A C3A C4A -179(2) . . . . ?
C1A C2A C9A C10A 22(8) . . . . ?
C2A C1A N1A C8A -1(4) . . . . ?
C2A C3A C8A C7A 177(2) . . . . ?
C2A C3A C8A N1A -6(2) . . . . ?
C2A C3A C4A C5A -175(4) . . . . ?
C2A C9A C10A N2A -65(5) . . . . ?
C2A C9A C10A C11A 125(6) . . . . ?
C3A C2A C9A C10A -142(4) . . . . ?
C3A C8A C7A C6A 0.0 . . . . ?
C3A C8A N1A C1A 5(3) . . . . ?
C8A C3A C4A C5A 0.0 . . . . ?
C8A C7A C6A C5A 0.0 . . . . ?
C7A C8A N1A C1A -178(2) . . . . ?
C7A C6A C5A C4A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C4A C3A C8A C7A 0.0 . . . . ?
C4A C3A C8A N1A 177.7(18) . . . . ?
C9A C2A C3A C8A 173(4) . . . . ?
C9A C2A C3A C4A -11(6) . . . . ?
C9A C10A N2A C12A 153(4) . . . . ?
C10A N2A C12A O1A 164(4) . . . . ?
N1A C1A C2A C3A -3(4) . . . . ?
N1A C1A C2A C9A -169(4) . . . . ?
N1A C8A C7A C6A -177(2) . . . . ?
C11A C10A N2A C12A -39(8) . . . . ?
C1B C2B C3B C4B 176(2) . . . . ?
C1B C2B C3B C8B -10(3) . . . . ?
C2B C1B N1B C8B -12(3) . . . . ?
C2B C3B C4B C5B 174(3) . . . . ?
C2B C3B C8B C7B -175(3) . . . . ?
C2B C3B C8B N1B 2(3) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C8B N1B C1B 6(3) . . . . ?
C4B C3B C8B C7B 0.0 . . . . ?
C4B C3B C8B N1B 177(2) . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C6B C7B C8B C3B 0.0 . . . . ?
C6B C7B C8B N1B -177(3) . . . . ?
C7B C8B N1B C1B -177(2) . . . . ?
C8B C3B C4B C5B 0.0 . . . . ?
C9B C2B C3B C4B 2(5) . . . . ?
C9B C2B C3B C8B 177(3) . . . . ?
N1B C1B C2B C3B 13(4) . . . . ?
N1B C1B C2B C9B -176(5) . . . . ?
Pd6A N11A C70A C67A 37.2 . . . . ?
Pd6A N11A C71A C76A -1.7 . . . . ?
Pd6A N11A C71A C72A 160.9 . . . . ?
Pd6A N12A C76A C75A -156.8 . . . . ?
Pd6A N12A C76A C71A 21.1 . . . . ?
Pd6A N12A C77A C78A -175.3 . . . . ?
Cl1A Pd6A N11A C70A 68.9 . . . . ?
Cl1A Pd6A N11A C71A -168.0 . . . . ?
N7A C43 C44 C45 -171.6(18) . . . . ?
N7A C43 C48 N8 -16(3) . . . . ?
N7A C43 C48 C47 162.8(15) . . . . ?
N10A C62 C61 C60 176.6(9) . . . . ?
N10A C62 C57 N9 -0.2(12) . . . . ?
N10A C62 C57 C58 -176.6(9) . . . . ?
N10A C63A C64A C65A -75.6 . . . . ?
N10A C63A C64A C69A 98.3 . . . . ?
N12A Pd6A N11A C70A -112.0 . . . . ?
N12A Pd6A N11A C71A 11.1 . . . . ?
N12A C76A C75A C74A 177.8 . . . . ?
N12A C76A C71A N11A -14.6 . . . . ?
N12A C76A C71A C72A -178.0 . . . . ?
N12A C77A C78A C79A -77.6 . . . . ?
N12A C77A C78A C83A 100.3 . . . . ?
C63A C64A C69A C68A -173.8 . . . . ?
C67A C66A C65A C64A -0.1 . . . . ?
C66A C67A C68A C69A -0.1 . . . . ?
C66A C67A C70A N11A -70.4 . . . . ?
C66A C65A C64A C63A 174.2 . . . . ?
C66A C65A C64A C69A 0.1 . . . . ?
C65A C64A C69A C68A -0.1 . . . . ?
C64A C69A C68A C67A 0.2 . . . . ?
C68A C67A C66A C65A 0.1 . . . . ?
C68A C67A C70A N11A 92.8 . . . . ?
C70A N11A C71A C76A 129.8 . . . . ?
C70A N11A C71A C72A -67.6 . . . . ?
C70A C67A C66A C65A 163.1 . . . . ?
C70A C67A C68A C69A -163.2 . . . . ?
C76A N12A C77A C78A -64.5 . . . . ?
C76A C75A C74A C73A 0.0 . . . . ?
C75A C76A C71A N11A 163.3 . . . . ?
C75A C76A C71A C72A -0.1 . . . . ?
C75A C74A C73A C72A 0.0 . . . . ?
C74A C73A C72A C71A -0.1 . . . . ?
C73A C72A C71A N11A -161.4 . . . . ?
C73A C72A C71A C76A 0.1 . . . . ?
C71A N11A C70A C67A -91.3 . . . . ?
C71A C76A C75A C74A 0.0 . . . . ?
C77A N12A C76A C75A 93.7 . . . . ?
C77A N12A C76A C71A -88.4 . . . . ?
C79A C80A C81A C82A 0.0 . . . . ?
C79A C80A C81A C84A 179.4 . . . . ?
C80A C79A C78A C77A 177.9 . . . . ?
C80A C79A C78A C83A 0.0 . . . . ?
C80A C81A C82A C83A 0.1 . . . . ?
C80A C81A C84A N7A -87.2 . . . . ?
C81A C82A C83A C78A -0.1 . . . . ?
C82A C81A C84A N7A 92.3 . . . . ?
C82A C83A C78A C77A -177.9 . . . . ?
C82A C83A C78A C79A 0.0 . . . . ?
C78A C79A C80A C81A 0.0 . . . . ?
C84A C81A C82A C83A -179.4 . . . . ?
Pd13 N23 C154 C151 -39(3) . . . . ?
Pd13 N23 C155 C160 1(2) . . . . ?
Pd13 N23 C155 C156 -163.6(16) . . . . ?
Pd13 N24 C160 C159 138(2) . . . . ?
Pd13 N24 C160 C155 -60(3) . . . . ?
Pd13 N24 C161 C162 -159(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84(4)
2 0.16(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Z-Trp@MMF
_database_code_depnum_ccdc_archive 'CCDC 2453192'
loop_
_audit_author_name
_audit_author_address
'Shohei Tashiro'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2025-05-22 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_audit_creation_date             2022-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'4(C42 H42 Cl6 N6 Pd3), 2.25(O), 3(C2 H3 N), 0.931(C12 H10 N2 O), 0.554(C9 H6 N)'
_chemical_formula_sum            'C190.16 H189.64 Cl24 N29.41 O3.18 Pd12'
_chemical_formula_weight         5065.61
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.31918(16)
_cell_length_b                   51.9317(8)
_cell_length_c                   19.4811(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.2660(10)
_cell_angle_gamma                90
_cell_volume                     14483.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    49702
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.3060
_cell_measurement_theta_min      1.8340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015)

Empirical absorption correction using spherical harmonics,

 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5044
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.108
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            98802
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.764
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.617
_diffrn_reflns_theta_min         1.846
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.603
_reflns_Friedel_fraction_full    0.676
_reflns_Friedel_fraction_max     0.581
_reflns_number_gt                42897
_reflns_number_total             51423
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku Oxford, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku Oxford, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku Oxford, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         3.776
_refine_diff_density_min         -2.661
_refine_diff_density_rms         0.195
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2297
_refine_ls_number_reflns         51423
_refine_ls_number_restraints     1312
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0959
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2813
_refine_ls_wR_factor_ref         0.2901
_refine_special_details          
;
The occupancy of the guest molecules were refined using free variables.
The structure of the guests was partially assigned based on the electron
density map. For instance, two oxygen atoms of the carboxyl group and
O-CH2-Ph part of the N-protecting group were not observed on the guest
trapped in the (M)-side, and no part other than the indole ring and one
methylene group could be assigned for the guest trapped in the (P)-side.
These missing parts are considered to be severely disordered in the void 
due to the lack of strong interactions with the pore surfaces.
The existence and the structure of the guests were strongly supported by 
the electron density map, although some restraints and constraints were 
applied to the structure.

The occupancy of water molecules was set to 1, 0.75, or 0.5 based on the 
Ueq value. Hydrogen atoms of water molecules could not be located in the 
difference electron density maps.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.84(4)
 0.16(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N11-C71 = N12-C76 = N21-C141 = N22-C146 = N23-C155 = N24-C160
 1.5 with sigma of 0.02
 C67-C70
 1.5 with sigma of 0.02
 N10-C62 = N9-C57
 1.5 with sigma of 0.02
 C9A-C10A
 1.5 with sigma of 0.02
 C10A-C11A
 1.5 with sigma of 0.02
 C2A-C9A
 1.5 with sigma of 0.02
 C77-N12
 1.5 with sigma of 0.02
 C10A-N2A
 1.5 with sigma of 0.02
 C12A-O1A
 1.5 with sigma of 0.02
 C154-N23
 1.5 with sigma of 0.02
 N22-C147
 1.5 with sigma of 0.02
 C154-C151
 1.5 with sigma of 0.02
 C147-C148
 1.5 with sigma of 0.02
 C7S-C8S
 1.45 with sigma of 0.02
 N4S-C7S
 1.15 with sigma of 0.02
 C70-N11
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
Cl23 \\sim Pd12 \\sim Cl24: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C77 \\sim C78: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C62 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C73 \\sim C74 \\sim C75 \\sim C76 \\sim C72 \\sim C71 \\sim N12 \\sim N11 \\sim
Pd6 \\sim Cl11 \\sim Cl12 \\sim C70 \\sim C77: within 1.7A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 1.7A
C160 \\sim C155 \\sim C156 \\sim C157 \\sim C158 \\sim C159 \\sim N23 \\sim N24
\\sim C154 \\sim C153 \\sim C148 \\sim C149 \\sim C150 \\sim C151 \\sim C152:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C9B \\sim C2B \\sim C1B \\sim N1B \\sim C8B \\sim C3B \\sim C4B \\sim C5B \\sim
C6B \\sim C7B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C6S \\sim C5S \\sim N3S: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
N4S \\sim C7S \\sim C8S: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
C162 \\sim C167 \\sim C166 \\sim C165 \\sim C164 \\sim C163: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl23) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C62) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C146) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl11) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C104) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C84) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C89) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C165) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C67, C66, C65, C64, C69, C68, C63
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N9, N10, C57, C62, C61, C60, C59, C58, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N16, C104, C103, C102, C101, C100, C99, N15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C82, C81, C80, C84
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C83, C78, C79
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C77, C78
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 Pd12, Cl23, Cl24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C5A, C6A, C7A, C8A, C3A, C4A, C2A, C1A, N1A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C74, C75, C76, C71, C72, N11, N12, Pd6, Cl11, Cl12, C70, C77
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C160, C155, C156, C157, C158, C159, N23, N24, C154, C153, C148, C149, C150,
 C151, C152
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9A, C10A, C11A, N2A, O1A, C12A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C146, C141, C142, C143, C144, C145, N22, N21, C147, C140
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9A, C2A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C164, C165, C166
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C163, C162, C167, C161
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9B, C2B, C1B, N1B, C8B, C3B, C4B, C5B, C6B, C7B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N4S, C7S, C8S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C6S, C5S, N3S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C81, C82, C83, C78, C79, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C128, C127, C132, C131, C130, C129
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C107, C108, C109, C110, C111, C106
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(C3A)=Sof(C8A)=Sof(C7A)=Sof(H7AA)=Sof(C6A)=
 Sof(H6A)=Sof(C5A)=Sof(H5AA)=Sof(C4A)=Sof(H4AA)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(C10A)=Sof(H10D)=Sof(O1A)=Sof(N1A)=Sof(H1AA)=Sof(N2A)=Sof(H2AA)=Sof(C12A)=
 Sof(C11A)=FVAR(1)
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7BA)=Sof(C8B)=Sof(C9B)=Sof(N1B)=Sof(H1BA)=
 FVAR(2)
 Fixed Sof: O1W(0.75) O3W(0.5) C8S(0.5) H8SA(0.5) H8SB(0.5) H8SC(0.5) C7S(0.5)
 N4S(0.5) N3S(0.5) O4W(0.5) C6S(0.5) H6SA(0.5) H6SB(0.5) H6SC(0.5) C5S(0.5)
 O2W(0.5)
7.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1), N6(H6), N5(H5), N4(H4), N3(H3), N7(H7), N8(H8), N9(H9A),
 N10(H10A), N11(H11), N12(H12A), N14(H14), N13(H13A), N18(H18A), N17(H17A),
 N16(H16A), N15(H15), N19(H19A), N20(H20), N21(H21), N22(H22), N23(H23A),
 N24(H24A), C10A(H10D)
7.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C35(H35A,H35B), C28(H28A,H28B), C21(H21A,H21B), C14(H14A,
 H14B), C7(H7A,H7B), C49(H49A,H49B), C56(H56A,H56B), C63(H63A,H63B), C70(H70A,
 H70B), C77(H77A,H77B), C84(H84A,H84B), C126(H12B,H12C), C119(H11A,H11B),
 C112(H11C,H11D), C105(H10B,H10C), C98(H98A,H98B), C91(H91A,H91B), C133(H13B,
 H13C), C140(H14C,H14D), C147(H14E,H14F), C154(H15A,H15B), C161(H16B,H16C),
 C168(H16D,H16E), C9A(H9AA,H9AB)
7.c Aromatic/amide H refined with riding coordinates:
 C5(H5A), C4(H4A), C3(H3A), C2(H2A), C38(H38), C40(H40), C41(H41), C37(H37),
 C33(H33), C32(H32), C31(H31), C30(H30), C23(H23), C24(H24), C26(H26), C27(H27),
  C16(H16), C17(H17), C18(H18), C19(H19), C10(H10), C12(H12), C13(H13), C9(H9),
 C44(H44), C45(H45), C46(H46), C47(H47), C51(H51), C55(H55), C54(H54), C52(H52),
  C61(H61), C60(H60), C59(H59), C58(H58), C66(H66), C65(H65), C69(H69),
 C68(H68), C75(H75), C74(H74), C73(H73), C72(H72), C79(H79), C80(H80), C82(H82),
  C83(H83), C89(H89), C88(H88), C87(H87), C86(H86), C124(H124), C122(H122),
 C121(H121), C125(H125), C117(H117), C116(H116), C115(H115), C114(H114),
 C110(H110), C108(H108), C107(H107), C111(H111), C103(H103), C102(H102),
 C101(H101), C100(H100), C96(H96), C94(H94), C93(H93), C97(H97), C128(H128),
 C129(H129), C130(H130), C131(H131), C139(H139), C135(H135), C136(H136),
 C138(H138), C145(H145), C144(H144), C143(H143), C142(H142), C150(H150),
 C149(H149), C153(H153), C152(H152), C159(H159), C158(H158), C157(H157),
 C156(H156), C166(H166), C167(H167), C163(H163), C164(H164), C1A(H1A),
 C7A(H7AA), C6A(H6A), C5A(H5AA), C4A(H4AA), N1A(H1AA), N2A(H2AA), C1B(H1B),
 C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7BA), N1B(H1BA)
7.d Fitted hexagon refined as free rotating group:
 C15(C16,C17,C18,C19,C20), C62(C61,C60,C59,C58,C57), C67(C66,C65,C64,C69,C68),
 C76(C75,C74,C73,C72,C71), C79(C80,C81,C82,C83,C78), C146(C145,C144,C143,C142,
 C141), C151(C150,C149,C148,C153,C152), C160(C159,C158,C157,C156,C155),
 C165(C166,C167,C162,C163,C164), C3A(C8A,C7A,C6A,C5A,C4A), C3B(C4B,C5B,C6B,C7B,
 C8B)
7.e Idealised Me refined as rotating group:
 C8S(H8SA,H8SB,H8SC), C4S(H4SA,H4SB,H4SC), C2S(H2SA,H2SB,H2SC), C6S(H6SA,H6SB,
 H6SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.76424(5) 0.59896(2) 0.09045(4) 0.0416(2) Uani 1 1 d . . . . .
Pd3 Pd 0.57914(6) 0.60145(2) 0.54098(4) 0.0449(2) Uani 1 1 d . . . . .
Pd2 Pd 0.15650(6) 0.56498(3) 0.22046(5) 0.0534(3) Uani 1 1 d . . . . .
Pd4 Pd 0.46846(7) 0.51022(3) 0.07733(6) 0.0631(3) Uani 1 1 d . . . . .
Pd5 Pd 0.99376(17) 0.42425(3) 0.31217(10) 0.1023(6) Uani 1 1 d . . . . .
Pd6 Pd 0.5301(4) 0.33872(9) 0.1623(3) 0.273(3) Uani 1 1 d . . . . .
Pd7 Pd 0.73878(5) 0.57574(2) -0.07310(4) 0.0410(2) Uani 1 1 d . . . . .
Pd9 Pd 0.92499(6) 0.57323(2) -0.52364(4) 0.0443(2) Uani 1 1 d . . . . .
Pd8 Pd 1.34707(6) 0.60952(3) -0.20277(5) 0.0549(3) Uani 1 1 d . . . . .
Pd10 Pd 1.03606(7) 0.66439(3) -0.05857(6) 0.0584(3) Uani 1 1 d . . . . .
Pd11 Pd 0.5091(2) 0.74857(4) -0.29447(10) 0.1204(9) Uani 1 1 d . . . . .
Pd12 Pd 0.9858(4) 0.83319(7) -0.1623(3) 0.258(3) Uani 1 1 d . . . . .
Cl2 Cl 0.73740(19) 0.55516(7) 0.08874(14) 0.0474(7) Uani 1 1 d . . . . .
Cl1 Cl 0.92438(17) 0.59477(8) 0.08624(14) 0.0493(8) Uani 1 1 d . . . . .
Cl6 Cl 0.6414(2) 0.56230(8) 0.51195(16) 0.0526(8) Uani 1 1 d . . . . .
Cl5 Cl 0.5037(2) 0.58451(8) 0.63413(14) 0.0523(8) Uani 1 1 d . . . . .
Cl4 Cl 0.1895(2) 0.53317(10) 0.29966(18) 0.0663(10) Uani 1 1 d . . . . .
Cl3 Cl 0.1223(3) 0.53647(9) 0.13507(19) 0.0665(10) Uani 1 1 d . . . . .
Cl7 Cl 0.3299(3) 0.51190(13) 0.0162(2) 0.0857(15) Uani 1 1 d . . . . .
Cl8 Cl 0.5554(2) 0.50340(9) -0.01843(18) 0.0629(10) Uani 1 1 d . . . . .
Cl9 Cl 1.0321(6) 0.43706(13) 0.4201(3) 0.122(2) Uani 1 1 d . . . . .
Cl10 Cl 0.9525(8) 0.38323(13) 0.3473(5) 0.160(4) Uani 1 1 d . . . . .
Cl11 Cl 0.6088(14) 0.3003(2) 0.1612(12) 0.346(10) Uani 1 1 d . U . . .
Cl12 Cl 0.5308(19) 0.3375(5) 0.0535(14) 0.387(11) Uani 1 1 d . . . . .
Cl14 Cl 0.76609(19) 0.61968(7) -0.07088(14) 0.0466(7) Uani 1 1 d . . . . .
Cl13 Cl 0.57890(17) 0.58025(7) -0.06889(13) 0.0474(8) Uani 1 1 d . . . . .
Cl18 Cl 0.8639(2) 0.61258(7) -0.49402(16) 0.0513(8) Uani 1 1 d . . . . .
Cl17 Cl 1.0011(2) 0.59014(8) -0.61664(14) 0.0548(8) Uani 1 1 d . . . . .
Cl16 Cl 1.3144(2) 0.64109(10) -0.28232(18) 0.0655(10) Uani 1 1 d . . . . .
Cl15 Cl 1.3802(3) 0.63828(10) -0.11764(18) 0.0662(10) Uani 1 1 d . . . . .
Cl19 Cl 1.1753(2) 0.66391(11) 0.0033(2) 0.0762(12) Uani 1 1 d . . . . .
Cl20 Cl 0.9480(2) 0.67138(9) 0.03638(17) 0.0632(10) Uani 1 1 d . . . . .
Cl21 Cl 0.4735(14) 0.7353(2) -0.4026(5) 0.254(9) Uani 1 1 d . . . . .
Cl22 Cl 0.5530(12) 0.78721(17) -0.3360(5) 0.204(6) Uani 1 1 d . . . . .
Cl23 Cl 0.9128(15) 0.8728(2) -0.1574(11) 0.298(10) Uani 1 1 d . U . . .
Cl24 Cl 0.9888(19) 0.8296(4) -0.0368(10) 0.302(10) Uani 1 1 d . . . . .
O1W O 1.250(3) 0.4607(9) 0.337(3) 0.24(2) Uani 0.75 1 d . . P . .
O3W O 0.276(3) 0.7134(12) -0.316(2) 0.18(2) Uani 0.5 1 d . . P . .
N2 N 0.6264(7) 0.6065(3) 0.0826(5) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.600578 0.595524 0.044448 0.062 Uiso 1 1 calc R U . . .
N1 N 0.7751(6) 0.6381(2) 0.0968(5) 0.038(2) Uani 1 1 d . . . . .
H1 H 0.821377 0.643018 0.061479 0.046 Uiso 1 1 calc R U . . .
N6 N 0.6451(8) 0.6187(3) 0.4615(5) 0.049(3) Uani 1 1 d . . . . .
H6 H 0.711737 0.612973 0.463777 0.059 Uiso 1 1 calc R U . . .
N5 N 0.5294(8) 0.6379(3) 0.5598(5) 0.051(3) Uani 1 1 d . . . . .
H5 H 0.546199 0.641714 0.608822 0.061 Uiso 1 1 calc R U . . .
N4 N 0.1900(7) 0.5927(3) 0.2914(4) 0.059(4) Uani 1 1 d . . . . .
H4 H 0.163112 0.587655 0.336371 0.071 Uiso 1 1 calc R U . . .
N3 N 0.1209(6) 0.5961(3) 0.1609(5) 0.055(3) Uani 1 1 d . . . . .
H3 H 0.054979 0.592821 0.145297 0.066 Uiso 1 1 calc R U . . .
N7 N 0.3994(7) 0.5167(3) 0.1687(7) 0.066(4) Uani 1 1 d . . . . .
H7 H 0.354515 0.531301 0.162322 0.079 Uiso 1 1 calc R U . . .
N8 N 0.5885(8) 0.5103(3) 0.1373(6) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.634841 0.521976 0.115675 0.070 Uiso 1 1 calc R U . . .
N9 N 1.0443(11) 0.4585(3) 0.2737(7) 0.069(3) Uani 1 1 d D . . . .
H9A H 1.106430 0.461307 0.297012 0.083 Uiso 1 1 calc R U . . .
N10 N 0.9640(13) 0.4147(3) 0.2120(9) 0.085(4) Uani 1 1 d D . . . .
H10A H 0.985814 0.396719 0.203453 0.102 Uiso 1 1 calc R U . . .
N11 N 0.520(2) 0.3383(5) 0.252(2) 0.233(7) Uani 1 1 d D U . . .
H11 H 0.493511 0.321009 0.263415 0.280 Uiso 1 1 calc R U . . .
N12 N 0.456(3) 0.3739(7) 0.1649(18) 0.235(7) Uani 1 1 d D U . . .
H12A H 0.407620 0.375079 0.127065 0.283 Uiso 1 1 calc R U . . .
N14 N 0.8781(6) 0.5681(2) -0.0643(4) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.903813 0.578592 -0.025135 0.047 Uiso 1 1 calc R U . . .
N13 N 0.7247(7) 0.5366(3) -0.0794(4) 0.045(3) Uani 1 1 d . . . . .
H13A H 0.678314 0.531544 -0.044152 0.054 Uiso 1 1 calc R U . . .
N18 N 0.8591(7) 0.5567(2) -0.4441(5) 0.046(3) Uani 1 1 d . . . . .
H18A H 0.792641 0.562581 -0.446580 0.055 Uiso 1 1 calc R U . . .
N17 N 0.9744(7) 0.5369(2) -0.5418(5) 0.047(3) Uani 1 1 d . . . . .
H17A H 0.956474 0.532952 -0.590542 0.057 Uiso 1 1 calc R U . . .
N16 N 1.3134(7) 0.5813(3) -0.2720(6) 0.053(2) Uani 1 1 d . . . . .
H16A H 1.341923 0.585949 -0.316710 0.064 Uiso 1 1 calc R U . . .
N15 N 1.3807(7) 0.5792(3) -0.1427(6) 0.057(2) Uani 1 1 d . . . . .
H15 H 1.446865 0.582470 -0.127711 0.068 Uiso 1 1 calc R U . . .
N19 N 1.1009(9) 0.6602(4) -0.1486(8) 0.077(4) Uani 1 1 d . . . . .
H19A H 1.142684 0.644964 -0.140886 0.092 Uiso 1 1 calc R U . . .
N20 N 0.9174(7) 0.6646(3) -0.1193(6) 0.055(3) Uani 1 1 d . . . . .
H20 H 0.870705 0.653393 -0.096157 0.066 Uiso 1 1 calc R U . . .
N21 N 0.4599(12) 0.7159(4) -0.2577(8) 0.092(4) Uani 1 1 d D . . . .
H21 H 0.397549 0.713273 -0.280716 0.111 Uiso 1 1 calc R U . . .
N22 N 0.5488(13) 0.7593(3) -0.1929(10) 0.099(5) Uani 1 1 d D . . . .
H22 H 0.528540 0.777520 -0.185670 0.119 Uiso 1 1 calc R U . . .
N23 N 0.967(2) 0.8366(5) -0.2674(16) 0.161(5) Uani 1 1 d D U . . .
H23A H 0.995279 0.853427 -0.281220 0.194 Uiso 1 1 calc R U . . .
N24 N 1.037(3) 0.8019(6) -0.1776(16) 0.175(7) Uani 1 1 d D U . . .
H24A H 1.092914 0.801740 -0.145563 0.210 Uiso 1 1 calc R U . . .
N1S N 0.6610(9) 0.6401(3) -0.3239(6) 0.055(3) Uani 1 1 d . . . . .
N2S N 0.8423(10) 0.5347(3) 0.3390(6) 0.071(4) Uani 1 1 d . . . . .
C8S C 0.645(3) 0.4952(8) 0.4327(16) 0.094(11) Uani 0.5 1 d D U P . .
H8SA H 0.595412 0.505559 0.410776 0.141 Uiso 0.5 1 calc R U P . .
H8SB H 0.705343 0.499992 0.414049 0.141 Uiso 0.5 1 calc R U P . .
H8SC H 0.645595 0.498232 0.482350 0.141 Uiso 0.5 1 calc R U P . .
C6 C 0.6136(8) 0.6331(3) 0.0618(6) 0.048(3) Uani 1 1 d . . . . .
C5 C 0.5310(9) 0.6430(3) 0.0276(6) 0.057(4) Uani 1 1 d . . . . .
H5A H 0.483803 0.631437 0.011842 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5208(12) 0.6665(4) 0.0186(8) 0.065(4) Uani 1 1 d . . . . .
H4A H 0.462525 0.672780 0.001628 0.078 Uiso 1 1 calc R U . . .
C3 C 0.5951(11) 0.6843(4) 0.0333(9) 0.068(4) Uani 1 1 d . . . . .
H3A H 0.587561 0.702213 0.024391 0.082 Uiso 1 1 calc R U . . .
C2 C 0.6780(11) 0.6748(4) 0.0608(7) 0.063(4) Uani 1 1 d . . . . .
H2A H 0.728648 0.686155 0.070019 0.075 Uiso 1 1 calc R U . . .
C1 C 0.6873(9) 0.6498(3) 0.0743(5) 0.053(4) Uani 1 1 d . . . . .
C42 C 0.8140(10) 0.6488(4) 0.1647(6) 0.062(4) Uani 1 1 d . . . . .
H42A H 0.879940 0.643400 0.170996 0.074 Uiso 1 1 calc R U . . .
H42B H 0.812585 0.667891 0.163052 0.074 Uiso 1 1 calc R U . . .
C38 C 0.7893(9) 0.6185(3) 0.2596(6) 0.050(3) Uani 1 1 d . . . . .
H38 H 0.844600 0.610241 0.245158 0.060 Uiso 1 1 calc R U . . .
C39 C 0.7585(8) 0.6396(3) 0.2246(5) 0.049(3) Uani 1 1 d . . . . .
C40 C 0.6773(9) 0.6511(3) 0.2418(6) 0.053(3) Uani 1 1 d . . . . .
H40 H 0.655770 0.665848 0.217288 0.063 Uiso 1 1 calc R U . . .
C41 C 0.6245(9) 0.6411(4) 0.2962(6) 0.060(4) Uani 1 1 d . . . . .
H41 H 0.567339 0.649050 0.308165 0.072 Uiso 1 1 calc R U . . .
C36 C 0.6562(9) 0.6199(4) 0.3318(5) 0.061(4) Uani 1 1 d . . . . .
C37 C 0.7429(10) 0.6086(3) 0.3159(6) 0.058(4) Uani 1 1 d . . . . .
H37 H 0.768394 0.594877 0.342414 0.070 Uiso 1 1 calc R U . . .
C35 C 0.6045(10) 0.6096(3) 0.3935(5) 0.049(3) Uani 1 1 d . U . . .
H35A H 0.538312 0.615000 0.389761 0.059 Uiso 1 1 calc R U . . .
H35B H 0.606045 0.590524 0.392419 0.059 Uiso 1 1 calc R U . . .
C34 C 0.6448(11) 0.6459(4) 0.4735(8) 0.062(4) Uani 1 1 d . . . . .
C33 C 0.7066(15) 0.6643(4) 0.4414(8) 0.077(5) Uani 1 1 d . . . . .
H33 H 0.758186 0.658266 0.416034 0.092 Uiso 1 1 calc R U . . .
C32 C 0.691(2) 0.6897(4) 0.4472(10) 0.099(8) Uani 1 1 d . . . . .
H32 H 0.721572 0.701238 0.416914 0.119 Uiso 1 1 calc R U . . .
C31 C 0.641(2) 0.6981(5) 0.4891(12) 0.105(8) Uani 1 1 d . . . . .
H31 H 0.643496 0.716060 0.497595 0.127 Uiso 1 1 calc R U . . .
C30 C 0.5766(13) 0.6828(3) 0.5285(10) 0.072(5) Uani 1 1 d . . . . .
H30 H 0.531602 0.689788 0.558412 0.086 Uiso 1 1 calc R U . . .
C29 C 0.5895(12) 0.6560(3) 0.5164(7) 0.063(4) Uani 1 1 d . . . . .
C28 C 0.4237(10) 0.6404(4) 0.5536(6) 0.061(4) Uani 1 1 d . . . . .
H28A H 0.394461 0.631308 0.592381 0.073 Uiso 1 1 calc R U . . .
H28B H 0.405891 0.658776 0.555958 0.073 Uiso 1 1 calc R U . . .
C23 C 0.3338(10) 0.5930(3) 0.4254(7) 0.056(3) Uani 1 1 d . . . . .
H23 H 0.316240 0.575391 0.425349 0.067 Uiso 1 1 calc R U . . .
C24 C 0.3621(8) 0.6039(4) 0.4841(6) 0.054(4) Uani 1 1 d . . . . .
H24 H 0.363790 0.593901 0.524877 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3888(10) 0.6291(4) 0.4870(6) 0.062(5) Uani 1 1 d . . . . .
C26 C 0.3850(10) 0.6439(3) 0.4259(8) 0.057(3) Uani 1 1 d . . . . .
H26 H 0.402405 0.661506 0.427180 0.068 Uiso 1 1 calc R U . . .
C27 C 0.3571(9) 0.6332(4) 0.3666(7) 0.064(4) Uani 1 1 d . . . . .
H27 H 0.355752 0.643232 0.325788 0.077 Uiso 1 1 calc R U . . .
C22 C 0.3293(8) 0.6068(4) 0.3641(6) 0.062(5) Uani 1 1 d . . . . .
C21 C 0.2968(9) 0.5937(4) 0.2996(6) 0.067(5) Uani 1 1 d . . . . .
H21A H 0.321651 0.575934 0.299363 0.080 Uiso 1 1 calc R U . . .
H21B H 0.322695 0.602906 0.259777 0.080 Uiso 1 1 calc R U . . .
C15 C 0.1164(6) 0.61850(19) 0.2006(4) 0.058(3) Uani 1 1 d G U . . .
C16 C 0.0826(6) 0.6417(2) 0.1746(4) 0.062(4) Uani 1 1 d G . . . .
H16 H 0.061936 0.642830 0.128016 0.075 Uiso 1 1 calc R U . . .
C17 C 0.0791(7) 0.66326(18) 0.2167(6) 0.075(5) Uani 1 1 d G . . . .
H17 H 0.055974 0.679123 0.198974 0.090 Uiso 1 1 calc R U . . .
C18 C 0.1093(8) 0.66162(18) 0.2849(5) 0.083(5) Uani 1 1 d G . . . .
H18 H 0.106889 0.676350 0.313701 0.099 Uiso 1 1 calc R U . . .
C19 C 0.1431(7) 0.6384(2) 0.3109(4) 0.078(5) Uani 1 1 d G . . . .
H19 H 0.163766 0.637284 0.357472 0.093 Uiso 1 1 calc R U . . .
C20 C 0.1466(6) 0.61685(17) 0.2687(4) 0.046(3) Uani 1 1 d G U . . .
C14 C 0.1748(8) 0.5995(4) 0.0951(6) 0.060(4) Uani 1 1 d . . . . .
H14A H 0.158698 0.585274 0.063028 0.072 Uiso 1 1 calc R U . . .
H14B H 0.156606 0.615895 0.072874 0.072 Uiso 1 1 calc R U . . .
C10 C 0.3285(9) 0.5778(4) 0.0965(6) 0.057(4) Uani 1 1 d . . . . .
H10 H 0.299399 0.562519 0.080131 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2780(8) 0.5994(4) 0.1095(5) 0.055(4) Uani 1 1 d . . . . .
C12 C 0.3232(8) 0.6223(3) 0.1352(6) 0.054(3) Uani 1 1 d . . . . .
H12 H 0.289497 0.637887 0.140735 0.064 Uiso 1 1 calc R U . . .
C13 C 0.4166(8) 0.6208(3) 0.1514(6) 0.048(3) Uani 1 1 d . . . . .
H13 H 0.446723 0.635123 0.172415 0.058 Uiso 1 1 calc R U . . .
C8 C 0.4682(8) 0.5990(3) 0.1380(6) 0.041(2) Uani 1 1 d . U . . .
C9 C 0.4253(10) 0.5791(4) 0.1082(7) 0.064(4) Uani 1 1 d . . . . .
H9 H 0.462302 0.565011 0.094063 0.077 Uiso 1 1 calc R U . . .
C7 C 0.5761(7) 0.5983(3) 0.1487(6) 0.047(3) Uani 1 1 d . . . . .
H7A H 0.594473 0.610066 0.186631 0.056 Uiso 1 1 calc R U . . .
H7B H 0.595754 0.580675 0.161709 0.056 Uiso 1 1 calc R U . . .
C43 C 0.4698(9) 0.5235(4) 0.2223(8) 0.066(5) Uani 1 1 d . . . . .
C44 C 0.4478(13) 0.5334(4) 0.2821(8) 0.074(5) Uani 1 1 d . . . . .
H44 H 0.383624 0.535848 0.291711 0.088 Uiso 1 1 calc R U . . .
C45 C 0.5138(13) 0.5406(4) 0.3314(10) 0.074(5) Uani 1 1 d . . . . .
H45 H 0.495734 0.544830 0.376660 0.089 Uiso 1 1 calc R U . . .
C46 C 0.6067(10) 0.5414(3) 0.3135(8) 0.060(4) Uani 1 1 d . . . . .
H46 H 0.652898 0.548178 0.344348 0.071 Uiso 1 1 calc R U . . .
C47 C 0.6307(9) 0.5323(3) 0.2503(8) 0.060(4) Uani 1 1 d . . . . .
H47 H 0.693852 0.533127 0.236554 0.072 Uiso 1 1 calc R U . . .
C48 C 0.5615(9) 0.5216(3) 0.2048(8) 0.058(4) Uani 1 1 d . . . . .
C49 C 0.6302(10) 0.4845(4) 0.1432(8) 0.064(4) Uani 1 1 d . . . . .
H49A H 0.637020 0.477354 0.096447 0.076 Uiso 1 1 calc R U . . .
H49B H 0.586086 0.473185 0.167640 0.076 Uiso 1 1 calc R U . . .
C51 C 0.8030(11) 0.4915(3) 0.1466(8) 0.059(4) Uani 1 1 d . . . . .
H51 H 0.799358 0.496989 0.100120 0.071 Uiso 1 1 calc R U . . .
C50 C 0.7246(10) 0.4831(3) 0.1803(8) 0.053(3) Uani 1 1 d . . . . .
C55 C 0.7295(11) 0.4751(3) 0.2468(8) 0.063(4) Uani 1 1 d . . . . .
H55 H 0.673957 0.470398 0.269391 0.076 Uiso 1 1 calc R U . . .
C54 C 0.8171(12) 0.4738(3) 0.2830(10) 0.068(4) Uani 1 1 d . . . . .
H54 H 0.821259 0.467437 0.328699 0.081 Uiso 1 1 calc R U . . .
C53 C 0.9000(10) 0.4824(3) 0.2474(9) 0.058(4) Uani 1 1 d . . . . .
C52 C 0.8843(12) 0.4916(4) 0.1821(9) 0.071(4) Uani 1 1 d . . . . .
H52 H 0.936470 0.498861 0.159756 0.085 Uiso 1 1 calc R U . . .
C56 C 0.9889(13) 0.4823(3) 0.2861(11) 0.071(5) Uani 1 1 d . . . . .
H56A H 0.976308 0.483643 0.335730 0.085 Uiso 1 1 calc R U . . .
H56B H 1.026031 0.497468 0.272858 0.085 Uiso 1 1 calc R U . . .
C62 C 1.0211(7) 0.43271(17) 0.1721(5) 0.053(2) Uani 1 1 d DG U . . .
C61 C 1.0346(8) 0.4280(2) 0.1028(5) 0.077(3) Uani 1 1 d G U . . .
H61 H 1.005948 0.413537 0.081201 0.093 Uiso 1 1 calc R U . . .
C60 C 1.0902(9) 0.4445(3) 0.0650(4) 0.086(3) Uani 1 1 d G U . . .
H60 H 1.099523 0.441267 0.017643 0.104 Uiso 1 1 calc R U . . .
C59 C 1.1322(8) 0.4657(2) 0.0966(6) 0.082(3) Uani 1 1 d G U . . .
H59 H 1.170209 0.476912 0.070758 0.099 Uiso 1 1 calc R U . . .
C58 C 1.1186(7) 0.47036(19) 0.1659(6) 0.075(3) Uani 1 1 d G U . . .
H58 H 1.147323 0.484828 0.187432 0.090 Uiso 1 1 calc R U . . .
C57 C 1.0630(7) 0.4539(2) 0.2036(4) 0.071(3) Uani 1 1 d DG U . . .
C63 C 0.8694(16) 0.4169(5) 0.1903(14) 0.100(5) Uani 1 1 d . . . . .
H63A H 0.866703 0.415010 0.139690 0.120 Uiso 1 1 calc R U . . .
H63B H 0.848426 0.434619 0.200844 0.120 Uiso 1 1 calc R U . . .
C67 C 0.686(2) 0.3597(3) 0.2796(14) 0.20(2) Uani 1 1 d DG . . . .
C66 C 0.742(2) 0.3537(3) 0.2243(14) 0.19(2) Uani 1 1 d G . . . .
H66 H 0.742136 0.336694 0.206409 0.224 Uiso 1 1 calc R U . . .
C65 C 0.7971(18) 0.3726(4) 0.1952(12) 0.161(16) Uani 1 1 d G . . . .
H65 H 0.835287 0.368517 0.157466 0.193 Uiso 1 1 calc R U . . .
C64 C 0.7967(17) 0.3975(3) 0.2214(12) 0.127(10) Uani 1 1 d G . . . .
C69 C 0.7409(19) 0.4035(3) 0.2767(12) 0.160(16) Uani 1 1 d G . . . .
H69 H 0.740536 0.420523 0.294550 0.192 Uiso 1 1 calc R U . . .
C68 C 0.6855(18) 0.3846(3) 0.3057(12) 0.145(14) Uani 1 1 d G . . . .
H68 H 0.647383 0.388700 0.343493 0.174 Uiso 1 1 calc R U . . .
C70 C 0.604(3) 0.3414(7) 0.298(2) 0.236(7) Uani 1 1 d D U . . .
H70A H 0.631426 0.324075 0.304224 0.283 Uiso 1 1 calc R U . . .
H70B H 0.581619 0.346990 0.343050 0.283 Uiso 1 1 calc R U . . .
C76 C 0.413(2) 0.3737(5) 0.2335(14) 0.238(6) Uani 1 1 d DG U . . .
C75 C 0.3337(19) 0.3879(5) 0.2481(15) 0.240(7) Uani 1 1 d G U . . .
H75 H 0.305904 0.398600 0.213847 0.288 Uiso 1 1 calc R U . . .
C74 C 0.2949(17) 0.3863(5) 0.3127(16) 0.241(7) Uani 1 1 d G U . . .
H74 H 0.240619 0.396044 0.322696 0.290 Uiso 1 1 calc R U . . .
C73 C 0.336(2) 0.3706(5) 0.3628(13) 0.241(7) Uani 1 1 d G U . . .
H73 H 0.309081 0.369598 0.407034 0.289 Uiso 1 1 calc R U . . .
C72 C 0.415(2) 0.3564(5) 0.3483(16) 0.238(7) Uani 1 1 d G U . . .
H72 H 0.442827 0.345707 0.382525 0.285 Uiso 1 1 calc R U . . .
C71 C 0.4538(18) 0.3580(5) 0.2836(18) 0.236(7) Uani 1 1 d DG U . . .
C77 C 0.533(3) 0.3939(8) 0.158(3) 0.231(7) Uani 1 1 d D U . . .
H77A H 0.562142 0.392503 0.112102 0.278 Uiso 1 1 calc R U . . .
H77B H 0.581994 0.391604 0.193723 0.278 Uiso 1 1 calc R U . . .
C79 C 0.4309(14) 0.4317(4) 0.1112(10) 0.182(9) Uani 1 1 d G . . . .
H79 H 0.427261 0.422975 0.068362 0.218 Uiso 1 1 calc R U . . .
C80 C 0.3846(12) 0.4550(4) 0.1195(8) 0.148(7) Uani 1 1 d G . . . .
H80 H 0.349232 0.462149 0.082412 0.177 Uiso 1 1 calc R U . . .
C81 C 0.3899(10) 0.4677(3) 0.1822(8) 0.096(5) Uani 1 1 d G . . . .
C82 C 0.4417(11) 0.4572(3) 0.2366(7) 0.098(5) Uani 1 1 d G . . . .
H82 H 0.445331 0.465942 0.279407 0.117 Uiso 1 1 calc R U . . .
C83 C 0.4880(11) 0.4339(3) 0.2282(11) 0.128(7) Uani 1 1 d G . . . .
H83 H 0.523360 0.426768 0.265358 0.154 Uiso 1 1 calc R U . . .
C78 C 0.4826(13) 0.4212(3) 0.1655(13) 0.185(9) Uani 1 1 d G U . . .
C84 C 0.3436(11) 0.4914(5) 0.1899(10) 0.081(4) Uani 1 1 d . U . . .
H84A H 0.326448 0.493178 0.238670 0.097 Uiso 1 1 calc R U . . .
H84B H 0.284811 0.490802 0.162340 0.097 Uiso 1 1 calc R U . . .
C90 C 0.8870(9) 0.5417(3) -0.0459(6) 0.049(3) Uani 1 1 d . . . . .
C89 C 0.9691(9) 0.5317(3) -0.0108(7) 0.061(4) Uani 1 1 d . U . . .
H89 H 1.017469 0.543149 0.003487 0.073 Uiso 1 1 calc R U . . .
C88 C 0.9779(10) 0.5065(4) 0.0020(8) 0.063(4) Uani 1 1 d . . . . .
H88 H 1.033365 0.500021 0.023404 0.075 Uiso 1 1 calc R U . . .
C87 C 0.9046(16) 0.4894(4) -0.0164(9) 0.078(5) Uani 1 1 d . . . . .
H87 H 0.913042 0.471397 -0.010258 0.093 Uiso 1 1 calc R U . . .
C86 C 0.8231(11) 0.4983(4) -0.0424(7) 0.064(4) Uani 1 1 d . . . . .
H86 H 0.771734 0.487113 -0.050999 0.076 Uiso 1 1 calc R U . . .
C85 C 0.8166(9) 0.5250(3) -0.0565(6) 0.048(3) Uani 1 1 d . . . . .
C126 C 0.6898(8) 0.5262(3) -0.1450(6) 0.044(3) Uani 1 1 d . . . . .
H12B H 0.623478 0.531226 -0.151651 0.053 Uiso 1 1 calc R U . . .
H12C H 0.692662 0.507172 -0.143440 0.053 Uiso 1 1 calc R U . . .
C124 C 0.8259(10) 0.5245(3) -0.2241(6) 0.054(3) Uani 1 1 d . . . . .
H124 H 0.847697 0.509513 -0.200680 0.065 Uiso 1 1 calc R U . . .
C123 C 0.7449(8) 0.5357(3) -0.2052(6) 0.048(3) Uani 1 1 d . . . . .
C122 C 0.7092(8) 0.5562(3) -0.2445(6) 0.052(4) Uani 1 1 d . . . . .
H122 H 0.649929 0.563412 -0.234687 0.062 Uiso 1 1 calc R U . . .
C121 C 0.7618(7) 0.5661(3) -0.2981(6) 0.043(3) Uani 1 1 d . . . . .
H121 H 0.738399 0.580413 -0.323353 0.051 Uiso 1 1 calc R U . . .
C120 C 0.8466(8) 0.5556(3) -0.3158(6) 0.046(3) Uani 1 1 d . . . . .
C125 C 0.8775(9) 0.5347(3) -0.2778(6) 0.052(3) Uani 1 1 d . . . . .
H125 H 0.935565 0.526998 -0.288564 0.062 Uiso 1 1 calc R U . . .
C119 C 0.8986(8) 0.5652(3) -0.3764(7) 0.054(4) Uani 1 1 d . . . . .
H11A H 0.899077 0.584280 -0.375315 0.065 Uiso 1 1 calc R U . . .
H11B H 0.964182 0.559301 -0.372298 0.065 Uiso 1 1 calc R U . . .
C118 C 0.8582(8) 0.5281(3) -0.4557(7) 0.056(4) Uani 1 1 d . . . . .
C117 C 0.7991(10) 0.5112(3) -0.4203(7) 0.062(4) Uani 1 1 d . . . . .
H117 H 0.754106 0.518108 -0.390251 0.074 Uiso 1 1 calc R U . . .
C116 C 0.8051(13) 0.4867(4) -0.4279(11) 0.079(5) Uani 1 1 d . . . . .
H116 H 0.763608 0.475950 -0.403615 0.094 Uiso 1 1 calc R U . . .
C115 C 0.8725(15) 0.4749(4) -0.4720(10) 0.078(5) Uani 1 1 d . . . . .
H115 H 0.879636 0.456810 -0.475832 0.094 Uiso 1 1 calc R U . . .
C114 C 0.9280(15) 0.4929(4) -0.5096(8) 0.077(5) Uani 1 1 d . . . . .
H114 H 0.969652 0.486425 -0.542737 0.093 Uiso 1 1 calc R U . . .
C113 C 0.9235(11) 0.5180(3) -0.4999(7) 0.061(4) Uani 1 1 d . . . . .
C112 C 1.0772(10) 0.5330(4) -0.5366(7) 0.059(4) Uani 1 1 d . . . . .
H11C H 1.107303 0.541408 -0.576072 0.071 Uiso 1 1 calc R U . . .
H11D H 1.091593 0.514408 -0.538099 0.071 Uiso 1 1 calc R U . . .
C110 C 1.1141(11) 0.5308(4) -0.4077(7) 0.066(3) Uani 1 1 d . . . . .
H110 H 1.092925 0.513432 -0.406710 0.079 Uiso 1 1 calc R U . . .
C109 C 1.1156(9) 0.5446(3) -0.4696(6) 0.053(3) Uani 1 1 d . . . . .
C108 C 1.1457(10) 0.5697(4) -0.4694(7) 0.062(3) Uani 1 1 d . . . . .
H108 H 1.146548 0.579089 -0.511148 0.074 Uiso 1 1 calc R U . . .
C107 C 1.1756(7) 0.5816(4) -0.4071(6) 0.054(3) Uani 1 1 d . . . . .
H107 H 1.195784 0.599001 -0.406835 0.065 Uiso 1 1 calc R U . . .
C106 C 1.1750(8) 0.5678(3) -0.3484(6) 0.055(3) Uani 1 1 d . . . . .
C111 C 1.1446(8) 0.5432(4) -0.3472(6) 0.057(3) Uani 1 1 d . . . . .
H111 H 1.143820 0.534159 -0.304794 0.068 Uiso 1 1 calc R U . . .
C105 C 1.2079(8) 0.5811(4) -0.2826(7) 0.059(4) Uani 1 1 d . . . . .
H10B H 1.185167 0.599131 -0.283253 0.071 Uiso 1 1 calc R U . . .
H10C H 1.179493 0.572369 -0.243039 0.071 Uiso 1 1 calc R U . . .
C104 C 1.3564(8) 0.5559(3) -0.2478(7) 0.051(2) Uani 1 1 d . U . . .
C103 C 1.3600(8) 0.5365(3) -0.2920(8) 0.062(2) Uani 1 1 d . U . . .
H103 H 1.341055 0.538355 -0.338749 0.074 Uiso 1 1 calc R U . . .
C102 C 1.3940(11) 0.5130(4) -0.2649(8) 0.072(3) Uani 1 1 d . U . . .
H102 H 1.396873 0.498154 -0.293133 0.086 Uiso 1 1 calc R U . . .
C101 C 1.4241(12) 0.5120(4) -0.1942(9) 0.074(3) Uani 1 1 d . U . . .
H101 H 1.445569 0.496179 -0.174968 0.089 Uiso 1 1 calc R U . . .
C100 C 1.4221(12) 0.5330(4) -0.1559(9) 0.070(3) Uani 1 1 d . U . . .
H100 H 1.445895 0.532335 -0.110059 0.084 Uiso 1 1 calc R U . . .
C99 C 1.3852(7) 0.5565(3) -0.1816(7) 0.055(2) Uani 1 1 d . U . . .
C98 C 1.3286(8) 0.5757(4) -0.0758(6) 0.062(4) Uani 1 1 d . . . . .
H98A H 1.347754 0.559297 -0.053535 0.074 Uiso 1 1 calc R U . . .
H98B H 1.344091 0.589961 -0.043883 0.074 Uiso 1 1 calc R U . . .
C96 C 1.1812(7) 0.5546(4) -0.1161(6) 0.058(4) Uani 1 1 d . . . . .
H96 H 1.215918 0.539250 -0.122249 0.069 Uiso 1 1 calc R U . . .
C95 C 1.2238(7) 0.5753(3) -0.0912(6) 0.052(4) Uani 1 1 d . . . . .
C94 C 1.1729(9) 0.5973(3) -0.0783(5) 0.052(3) Uani 1 1 d . . . . .
H94 H 1.203624 0.612205 -0.060909 0.062 Uiso 1 1 calc R U . . .
C93 C 1.0778(8) 0.5976(3) -0.0904(6) 0.047(3) Uani 1 1 d . . . . .
H93 H 1.043573 0.612775 -0.080154 0.056 Uiso 1 1 calc R U . . .
C92 C 1.0309(8) 0.5764(3) -0.1172(5) 0.050(3) Uani 1 1 d . . . . .
C97 C 1.0835(8) 0.5550(4) -0.1339(6) 0.060(4) Uani 1 1 d . . . . .
H97 H 1.055246 0.540699 -0.156775 0.072 Uiso 1 1 calc R U . . .
C91 C 0.9300(8) 0.5757(3) -0.1276(6) 0.048(3) Uani 1 1 d . . . . .
H91A H 0.914569 0.563263 -0.164713 0.058 Uiso 1 1 calc R U . . .
H91B H 0.908191 0.592876 -0.142864 0.058 Uiso 1 1 calc R U . . .
C127 C 1.0341(10) 0.6515(3) -0.2010(8) 0.060(4) Uani 1 1 d . . . . .
C128 C 1.0609(9) 0.6412(4) -0.2661(8) 0.067(4) Uani 1 1 d . . . . .
H128 H 1.124649 0.640516 -0.278444 0.080 Uiso 1 1 calc R U . . .
C129 C 0.9906(10) 0.6321(4) -0.3106(9) 0.070(5) Uani 1 1 d . . . . .
H129 H 1.006705 0.624872 -0.353526 0.084 Uiso 1 1 calc R U . . .
C130 C 0.9001(9) 0.6336(4) -0.2933(8) 0.061(4) Uani 1 1 d . . . . .
H130 H 0.852937 0.628320 -0.325310 0.073 Uiso 1 1 calc R U . . .
C131 C 0.8749(10) 0.6427(3) -0.2303(7) 0.052(3) Uani 1 1 d . . . . .
H131 H 0.811170 0.642423 -0.217888 0.062 Uiso 1 1 calc R U . . .
C132 C 0.9394(9) 0.6518(3) -0.1864(7) 0.053(3) Uani 1 1 d . . . . .
C133 C 0.8762(11) 0.6901(3) -0.1253(8) 0.056(3) Uani 1 1 d . . . . .
H13B H 0.920719 0.701300 -0.149532 0.067 Uiso 1 1 calc R U . . .
H13C H 0.869449 0.697152 -0.078529 0.067 Uiso 1 1 calc R U . . .
C139 C 0.7718(14) 0.6994(3) -0.2318(9) 0.070(5) Uani 1 1 d . . . . .
H139 H 0.825214 0.704527 -0.256340 0.084 Uiso 1 1 calc R U . . .
C134 C 0.7828(10) 0.6919(3) -0.1622(7) 0.055(4) Uani 1 1 d . . . . .
C135 C 0.7033(10) 0.6841(4) -0.1278(7) 0.066(4) Uani 1 1 d . . . . .
H135 H 0.708779 0.679298 -0.080855 0.079 Uiso 1 1 calc R U . . .
C136 C 0.6164(9) 0.6833(3) -0.1604(9) 0.061(4) Uani 1 1 d . . . . .
H136 H 0.562253 0.677504 -0.137754 0.074 Uiso 1 1 calc R U . . .
C137 C 0.6130(14) 0.6918(4) -0.2299(8) 0.077(6) Uani 1 1 d . . . . .
C138 C 0.6868(14) 0.6994(3) -0.2644(7) 0.065(4) Uani 1 1 d . . . . .
H138 H 0.680572 0.704824 -0.310865 0.078 Uiso 1 1 calc R U . . .
C140 C 0.5105(15) 0.6914(5) -0.2646(13) 0.097(7) Uani 1 1 d . . . . .
H14C H 0.515732 0.687298 -0.313957 0.117 Uiso 1 1 calc R U . . .
H14D H 0.473644 0.677551 -0.243194 0.117 Uiso 1 1 calc R U . . .
C146 C 0.4843(7) 0.74251(17) -0.1563(5) 0.044(2) Uani 1 1 d DG U . . .
C145 C 0.4725(9) 0.7480(3) -0.0872(6) 0.108(7) Uani 1 1 d G . . . .
H145 H 0.501703 0.762668 -0.067154 0.129 Uiso 1 1 calc R U . . .
C144 C 0.4179(10) 0.7319(4) -0.0473(5) 0.112(6) Uani 1 1 d G . . . .
H144 H 0.409899 0.735670 -0.000110 0.135 Uiso 1 1 calc R U . . .
C143 C 0.3752(8) 0.7104(3) -0.0766(7) 0.110(6) Uani 1 1 d G . . . .
H143 H 0.337917 0.699470 -0.049423 0.132 Uiso 1 1 calc R U . . .
C142 C 0.3870(8) 0.7050(2) -0.1458(8) 0.105(6) Uani 1 1 d G . . . .
H142 H 0.357739 0.690268 -0.165779 0.126 Uiso 1 1 calc R U . . .
C141 C 0.4415(8) 0.7210(2) -0.1856(5) 0.076(4) Uani 1 1 d DG . . . .
C147 C 0.6512(14) 0.7573(4) -0.1712(11) 0.093(6) Uani 1 1 d D . . . .
H14E H 0.660304 0.761495 -0.121971 0.111 Uiso 1 1 calc R U . . .
H14F H 0.675582 0.739751 -0.179688 0.111 Uiso 1 1 calc R U . . .
C151 C 0.8209(16) 0.8114(3) -0.2741(12) 0.143(5) Uani 1 1 d DG U . . .
C150 C 0.7655(18) 0.8191(3) -0.2201(12) 0.144(6) Uani 1 1 d G U . . .
H150 H 0.769479 0.836283 -0.203264 0.173 Uiso 1 1 calc R U . . .
C149 C 0.7043(17) 0.8018(3) -0.1908(11) 0.143(6) Uani 1 1 d G U . . .
H149 H 0.666407 0.807019 -0.153898 0.171 Uiso 1 1 calc R U . . .
C148 C 0.6984(16) 0.7767(3) -0.2155(11) 0.139(6) Uani 1 1 d DG U . . .
C153 C 0.7539(17) 0.7690(3) -0.2694(11) 0.139(6) Uani 1 1 d G U . . .
H153 H 0.749874 0.751848 -0.286302 0.167 Uiso 1 1 calc R U . . .
C152 C 0.8151(17) 0.7864(3) -0.2988(11) 0.140(6) Uani 1 1 d G U . . .
H152 H 0.852948 0.781112 -0.335670 0.168 Uiso 1 1 calc R U . . .
C154 C 0.878(2) 0.8334(5) -0.3082(18) 0.154(5) Uani 1 1 d D U . . .
H15A H 0.892316 0.828790 -0.356249 0.184 Uiso 1 1 calc R U . . .
H15B H 0.842328 0.849657 -0.308516 0.184 Uiso 1 1 calc R U . . .
C160 C 1.080(2) 0.8007(5) -0.2469(12) 0.178(6) Uani 1 1 d DG U . . .
C159 C 1.1509(17) 0.7838(5) -0.2649(14) 0.187(7) Uani 1 1 d G U . . .
H159 H 1.184633 0.774600 -0.230249 0.224 Uiso 1 1 calc R U . . .
C158 C 1.1722(16) 0.7804(4) -0.3336(16) 0.195(7) Uani 1 1 d G U . . .
H158 H 1.220402 0.768784 -0.345843 0.234 Uiso 1 1 calc R U . . .
C157 C 1.1228(18) 0.7938(5) -0.3842(12) 0.199(7) Uani 1 1 d G U . . .
H157 H 1.137356 0.791456 -0.431161 0.239 Uiso 1 1 calc R U . . .
C156 C 1.0523(16) 0.8107(5) -0.3662(14) 0.192(6) Uani 1 1 d G U . . .
H156 H 1.018540 0.819945 -0.400886 0.230 Uiso 1 1 calc R U . . .
C155 C 1.0310(18) 0.8142(4) -0.2976(16) 0.179(6) Uani 1 1 d DG U . . .
C161 C 0.973(3) 0.7780(6) -0.149(2) 0.159(11) Uani 1 1 d . . . . .
H16B H 0.961055 0.780699 -0.099781 0.191 Uiso 1 1 calc R U . . .
H16C H 0.912391 0.777808 -0.174198 0.191 Uiso 1 1 calc R U . . .
C165 C 1.1132(10) 0.7051(3) -0.1679(8) 0.089(5) Uani 1 1 d G U . . .
C166 C 1.0615(12) 0.7145(3) -0.2237(7) 0.103(5) Uani 1 1 d G U . . .
H166 H 1.057430 0.704815 -0.265085 0.123 Uiso 1 1 calc R U . . .
C167 C 1.0158(12) 0.7380(3) -0.2189(9) 0.130(7) Uani 1 1 d G U . . .
H167 H 0.980429 0.744409 -0.257056 0.156 Uiso 1 1 calc R U . . .
C162 C 1.0217(13) 0.7521(3) -0.1584(11) 0.127(7) Uani 1 1 d G U . . .
C163 C 1.0734(14) 0.7427(3) -0.1026(8) 0.132(7) Uani 1 1 d G U . . .
H163 H 1.077438 0.752337 -0.061174 0.158 Uiso 1 1 calc R U . . .
C164 C 1.1191(11) 0.7192(3) -0.1073(7) 0.108(6) Uani 1 1 d G U . . .
H164 H 1.154441 0.712744 -0.069201 0.129 Uiso 1 1 calc R U . . .
C168 C 1.1645(12) 0.6805(5) -0.1724(9) 0.091(7) Uani 1 1 d . . . . .
H16D H 1.182672 0.677186 -0.220328 0.110 Uiso 1 1 calc R U . . .
H16E H 1.221809 0.681068 -0.143022 0.110 Uiso 1 1 calc R U . . .
C1A C 0.5768(17) 0.4984(6) -0.3567(14) 0.100(6) Uani 0.93(2) 1 d . . P . .
H1A H 0.629487 0.499292 -0.326299 0.121 Uiso 0.93(2) 1 calc R U P . .
C2A C 0.523(3) 0.4772(6) -0.372(2) 0.148(13) Uani 0.93(2) 1 d D . P . .
C3A C 0.4402(16) 0.4859(4) -0.4218(12) 0.129(9) Uani 0.93(2) 1 d G . P . .
C8A C 0.4648(11) 0.5112(4) -0.4360(9) 0.106(6) Uani 0.93(2) 1 d G . P . .
C7A C 0.4116(15) 0.5256(4) -0.4825(10) 0.112(7) Uani 0.93(2) 1 d G . P . .
H7AA H 0.428395 0.542922 -0.492222 0.134 Uiso 0.93(2) 1 calc R U P . .
C6A C 0.3337(16) 0.5147(5) -0.5150(11) 0.144(11) Uani 0.93(2) 1 d G . P . .
H6A H 0.297353 0.524535 -0.546812 0.173 Uiso 0.93(2) 1 calc R U P . .
C5A C 0.3091(17) 0.4894(5) -0.5008(16) 0.20(2) Uani 0.93(2) 1 d G . P . .
H5AA H 0.255917 0.481928 -0.522983 0.242 Uiso 0.93(2) 1 calc R U P . .
C4A C 0.362(2) 0.4750(4) -0.4542(17) 0.21(2) Uani 0.93(2) 1 d G . P . .
H4AA H 0.345522 0.457708 -0.444562 0.248 Uiso 0.93(2) 1 calc R U P . .
C9A C 0.525(3) 0.4498(7) -0.344(2) 0.171(9) Uani 0.93(2) 1 d D U P . .
H9AA H 0.460610 0.442907 -0.347822 0.205 Uiso 0.93(2) 1 calc R U P . .
H9AB H 0.563936 0.439412 -0.374491 0.205 Uiso 0.93(2) 1 calc R U P . .
C10A C 0.559(3) 0.4446(8) -0.2715(17) 0.161(9) Uani 0.93(2) 1 d D U P . .
H10D H 0.541573 0.461845 -0.253091 0.193 Uiso 0.93(2) 1 calc R U P . .
O1A O 0.824(2) 0.4519(7) -0.2563(19) 0.195(11) Uani 0.93(2) 1 d D U P . .
N1A N 0.5385(16) 0.5174(6) -0.3939(12) 0.110(6) Uani 0.93(2) 1 d . . P . .
H1AA H 0.560109 0.533245 -0.391303 0.132 Uiso 0.93(2) 1 calc R U P . .
N2A N 0.661(2) 0.4503(6) -0.2761(19) 0.167(9) Uani 0.93(2) 1 d D U P . .
H2AA H 0.683575 0.449270 -0.317763 0.200 Uiso 0.93(2) 1 calc R U P . .
C12A C 0.733(3) 0.4575(9) -0.220(3) 0.172(11) Uani 0.93(2) 1 d D U P . .
C11A C 0.510(4) 0.4293(10) -0.217(2) 0.198(15) Uani 0.93(2) 1 d D U P . .
C1B C 0.927(3) 0.6785(8) 0.375(3) 0.103(8) Uani 0.55(2) 1 d . U P . .
H1B H 0.889549 0.678849 0.333751 0.123 Uiso 0.55(2) 1 calc R U P . .
C2B C 0.960(3) 0.7006(9) 0.414(3) 0.110(8) Uani 0.55(2) 1 d . U P . .
C3B C 1.0332(19) 0.6904(5) 0.4668(17) 0.110(8) Uani 0.55(2) 1 d G U P . .
C4B C 1.095(2) 0.7020(4) 0.514(2) 0.129(10) Uani 0.55(2) 1 d G U P . .
H4B H 1.096062 0.720243 0.517902 0.155 Uiso 0.55(2) 1 calc R U P . .
C5B C 1.153(2) 0.6869(6) 0.5547(17) 0.133(10) Uani 0.55(2) 1 d G U P . .
H5B H 1.195337 0.694849 0.586769 0.159 Uiso 0.55(2) 1 calc R U P . .
C6B C 1.1512(19) 0.6603(6) 0.5486(15) 0.119(9) Uani 0.55(2) 1 d G U P . .
H6B H 1.191497 0.649962 0.576593 0.143 Uiso 0.55(2) 1 calc R U P . .
C7B C 1.0899(19) 0.6487(4) 0.5017(15) 0.092(7) Uani 0.55(2) 1 d G U P . .
H7BA H 1.088382 0.630470 0.497548 0.111 Uiso 0.55(2) 1 calc R U P . .
C8B C 1.0310(17) 0.6638(5) 0.4608(13) 0.097(7) Uani 0.55(2) 1 d G U P . .
C9B C 0.956(4) 0.7309(9) 0.427(4) 0.139(14) Uani 0.55(2) 1 d . U P . .
N1B N 0.961(2) 0.6564(7) 0.4087(18) 0.092(7) Uani 0.55(2) 1 d . U P . .
H1BA H 0.943462 0.640496 0.399926 0.110 Uiso 0.55(2) 1 calc R U P . .
C3S C 0.8743(8) 0.5443(3) 0.2936(7) 0.044(3) Uani 1 1 d . . . . .
C4S C 0.9104(10) 0.5552(4) 0.2303(7) 0.067(5) Uani 1 1 d . . . . .
H4SA H 0.858152 0.560423 0.200072 0.100 Uiso 1 1 calc R U . . .
H4SB H 0.948128 0.542253 0.207045 0.100 Uiso 1 1 calc R U . . .
H4SC H 0.949242 0.570264 0.241294 0.100 Uiso 1 1 calc R U . . .
C1S C 0.6336(9) 0.6312(3) -0.2738(7) 0.059(4) Uani 1 1 d . . . . .
C2S C 0.5921(10) 0.6197(3) -0.2147(7) 0.050(3) Uani 1 1 d . . . . .
H2SA H 0.556836 0.604372 -0.228748 0.075 Uiso 1 1 calc R U . . .
H2SB H 0.549841 0.632126 -0.193532 0.075 Uiso 1 1 calc R U . . .
H2SC H 0.641283 0.614857 -0.181375 0.075 Uiso 1 1 calc R U . . .
C7S C 0.627(3) 0.4682(7) 0.4193(13) 0.088(10) Uani 0.5 1 d D U P . .
N4S N 0.631(4) 0.4467(8) 0.402(3) 0.139(15) Uani 0.5 1 d D U P . .
N3S N 0.869(3) 0.7283(5) -0.392(2) 0.093(10) Uani 0.5 1 d . U P . .
O4W O 0.399(4) 0.6830(8) 0.226(4) 0.25(4) Uani 0.5 1 d . . P . .
C6S C 0.861(3) 0.6791(5) -0.4192(18) 0.067(8) Uani 0.5 1 d . U P . .
H6SA H 0.855945 0.676156 -0.468861 0.101 Uiso 0.5 1 calc R U P . .
H6SB H 0.807643 0.671151 -0.396773 0.101 Uiso 0.5 1 calc R U P . .
H6SC H 0.919100 0.671383 -0.401258 0.101 Uiso 0.5 1 calc R U P . .
C5S C 0.862(3) 0.7086(6) -0.4046(17) 0.072(8) Uani 0.5 1 d . U P . .
O2W O 0.299(3) 0.3736(13) 0.087(3) 0.24(4) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl2 2.307(4) . ?
Pd1 Cl1 2.307(3) . ?
Pd1 N2 2.015(11) . ?
Pd1 N1 2.040(11) . ?
Pd3 Cl6 2.296(4) . ?
Pd3 Cl5 2.307(3) . ?
Pd3 N6 2.039(10) . ?
Pd3 N5 2.057(13) . ?
Pd2 Cl4 2.302(5) . ?
Pd2 Cl3 2.272(4) . ?
Pd2 N4 2.044(12) . ?
Pd2 N3 2.049(14) . ?
Pd4 Cl7 2.293(4) . ?
Pd4 Cl8 2.293(4) . ?
Pd4 N7 2.082(13) . ?
Pd4 N8 2.056(12) . ?
Pd5 Cl9 2.261(8) . ?
Pd5 Cl10 2.318(8) . ?
Pd5 N9 2.066(15) . ?
Pd5 N10 2.049(17) . ?
Pd6 Cl11 2.294(19) . ?
Pd6 Cl12 2.12(3) . ?
Pd6 N11 1.76(4) . ?
Pd6 N12 2.11(4) . ?
Pd7 Cl14 2.315(4) . ?
Pd7 Cl13 2.305(3) . ?
Pd7 N14 2.037(8) . ?
Pd7 N13 2.048(13) . ?
Pd9 Cl18 2.301(4) . ?
Pd9 Cl17 2.308(3) . ?
Pd9 N18 2.023(10) . ?
Pd9 N17 2.049(12) . ?
Pd8 Cl16 2.297(4) . ?
Pd8 Cl15 2.274(4) . ?
Pd8 N16 2.042(12) . ?
Pd8 N15 2.015(14) . ?
Pd10 Cl19 2.307(4) . ?
Pd10 Cl20 2.291(4) . ?
Pd10 N19 2.014(15) . ?
Pd10 N20 2.049(10) . ?
Pd11 Cl21 2.264(9) . ?
Pd11 Cl22 2.258(10) . ?
Pd11 N21 1.98(2) . ?
Pd11 N22 2.12(2) . ?
Pd12 Cl23 2.310(14) . ?
Pd12 Cl24 2.45(2) . ?
Pd12 N23 2.07(3) . ?
Pd12 N24 1.81(3) . ?
N2 H2 1.0000 . ?
N2 C6 1.45(2) . ?
N2 C7 1.547(14) . ?
N1 H1 1.0000 . ?
N1 C1 1.456(17) . ?
N1 C42 1.530(15) . ?
N6 H6 1.0000 . ?
N6 C35 1.512(14) . ?
N6 C34 1.43(2) . ?
N5 H5 1.0000 . ?
N5 C29 1.54(2) . ?
N5 C28 1.521(19) . ?
N4 H4 1.0000 . ?
N4 C21 1.535(16) . ?
N4 C20 1.464(16) . ?
N3 H3 1.0000 . ?
N3 C15 1.397(16) . ?
N3 C14 1.520(16) . ?
N7 H7 1.0000 . ?
N7 C43 1.48(2) . ?
N7 C84 1.59(2) . ?
N8 H8 1.0000 . ?
N8 C48 1.501(19) . ?
N8 C49 1.47(2) . ?
N9 H9A 1.0000 . ?
N9 C56 1.49(2) . ?
N9 C57 1.418(14) . ?
N10 H10A 1.0000 . ?
N10 C62 1.474(15) . ?
N10 C63 1.42(3) . ?
N11 H11 1.0000 . ?
N11 C70 1.49(2) . ?
N11 C71 1.53(2) . ?
N12 H12A 1.0000 . ?
N12 C76 1.48(2) . ?
N12 C77 1.53(2) . ?
N14 H14 1.0000 . ?
N14 C90 1.42(2) . ?
N14 C91 1.506(15) . ?
N13 H13A 1.0000 . ?
N13 C85 1.504(16) . ?
N13 C126 1.464(16) . ?
N18 H18A 1.0000 . ?
N18 C119 1.491(15) . ?
N18 C118 1.50(2) . ?
N17 H17A 1.0000 . ?
N17 C113 1.48(2) . ?
N17 C112 1.486(16) . ?
N16 H16A 1.0000 . ?
N16 C105 1.519(14) . ?
N16 C104 1.53(2) . ?
N15 H15 1.0000 . ?
N15 C99 1.40(2) . ?
N15 C98 1.529(16) . ?
N19 H19A 1.0000 . ?
N19 C127 1.46(2) . ?
N19 C168 1.48(2) . ?
N20 H20 1.0000 . ?
N20 C132 1.505(18) . ?
N20 C133 1.45(2) . ?
N21 H21 1.0000 . ?
N21 C140 1.47(3) . ?
N21 C141 1.460(16) . ?
N22 H22 1.0000 . ?
N22 C146 1.467(16) . ?
N22 C147 1.52(2) . ?
N23 H23A 1.0000 . ?
N23 C154 1.49(2) . ?
N23 C155 1.60(2) . ?
N24 H24A 1.0000 . ?
N24 C160 1.50(2) . ?
N24 C161 1.65(4) . ?
N1S C1S 1.16(2) . ?
N2S C3S 1.122(19) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C8S C7S 1.44(2) . ?
C6 C5 1.439(18) . ?
C6 C1 1.38(2) . ?
C5 H5A 0.9500 . ?
C5 C4 1.24(2) . ?
C4 H4A 0.9500 . ?
C4 C3 1.44(3) . ?
C3 H3A 0.9500 . ?
C3 C2 1.38(2) . ?
C2 H2A 0.9500 . ?
C2 C1 1.33(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C39 1.505(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.36(2) . ?
C38 C37 1.39(2) . ?
C39 C40 1.356(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.414(18) . ?
C41 H41 0.9500 . ?
C41 C36 1.37(2) . ?
C36 C37 1.41(2) . ?
C36 C35 1.523(17) . ?
C37 H37 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34 C33 1.45(3) . ?
C34 C29 1.28(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.34(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.18(2) . ?
C31 H31 0.9500 . ?
C31 C30 1.45(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.43(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C25 1.500(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.33(2) . ?
C23 C22 1.39(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.36(3) . ?
C25 C26 1.42(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.33(2) . ?
C27 H27 0.9500 . ?
C27 C22 1.43(3) . ?
C22 C21 1.493(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C11 1.497(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.36(2) . ?
C10 C9 1.401(19) . ?
C11 C12 1.44(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(17) . ?
C13 H13 0.9500 . ?
C13 C8 1.377(19) . ?
C8 C9 1.33(2) . ?
C8 C7 1.554(15) . ?
C9 H9 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C43 C44 1.32(2) . ?
C43 C48 1.367(19) . ?
C44 H44 0.9500 . ?
C44 C45 1.38(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.38(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.37(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.43(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.52(2) . ?
C51 H51 0.9500 . ?
C51 C50 1.38(2) . ?
C51 C52 1.34(2) . ?
C50 C55 1.36(2) . ?
C55 H55 0.9500 . ?
C55 C54 1.43(2) . ?
C54 H54 0.9500 . ?
C54 C53 1.46(2) . ?
C53 C52 1.37(2) . ?
C53 C56 1.47(2) . ?
C52 H52 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C62 C61 1.3900 . ?
C62 C57 1.3900 . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C57 1.3900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.58(3) . ?
C67 C66 1.3900 . ?
C67 C68 1.3900 . ?
C67 C70 1.55(2) . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C64 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 H68 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C76 C75 1.3900 . ?
C76 C71 1.3900 . ?
C75 H75 0.9500 . ?
C75 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.60(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.3900 . ?
C79 C78 1.3900 . ?
C80 H80 0.9500 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C81 C84 1.41(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C78 1.3900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C90 C89 1.445(19) . ?
C90 C85 1.34(2) . ?
C89 H89 0.9500 . ?
C89 C88 1.34(2) . ?
C88 H88 0.9500 . ?
C88 C87 1.41(3) . ?
C87 H87 0.9500 . ?
C87 C86 1.34(3) . ?
C86 H86 0.9500 . ?
C86 C85 1.42(2) . ?
C126 H12B 0.9900 . ?
C126 H12C 0.9900 . ?
C126 C123 1.512(17) . ?
C124 H124 0.9500 . ?
C124 C123 1.36(2) . ?
C124 C125 1.399(19) . ?
C123 C122 1.40(2) . ?
C122 H122 0.9500 . ?
C122 C121 1.399(18) . ?
C121 H121 0.9500 . ?
C121 C120 1.380(17) . ?
C120 C125 1.38(2) . ?
C120 C119 1.497(18) . ?
C125 H125 0.9500 . ?
C119 H11A 0.9900 . ?
C119 H11B 0.9900 . ?
C118 C117 1.41(2) . ?
C118 C113 1.39(2) . ?
C117 H117 0.9500 . ?
C117 C116 1.28(3) . ?
C116 H116 0.9500 . ?
C116 C115 1.44(3) . ?
C115 H115 0.9500 . ?
C115 C114 1.44(3) . ?
C114 H114 0.9500 . ?
C114 C113 1.32(3) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C109 1.529(19) . ?
C110 H110 0.9500 . ?
C110 C109 1.40(2) . ?
C110 C111 1.41(2) . ?
C109 C108 1.37(2) . ?
C108 H108 0.9500 . ?
C108 C107 1.42(2) . ?
C107 H107 0.9500 . ?
C107 C106 1.35(2) . ?
C106 C111 1.35(2) . ?
C106 C105 1.521(18) . ?
C111 H111 0.9500 . ?
C105 H10B 0.9900 . ?
C105 H10C 0.9900 . ?
C104 C103 1.33(2) . ?
C104 C99 1.345(19) . ?
C103 H103 0.9500 . ?
C103 C102 1.41(3) . ?
C102 H102 0.9500 . ?
C102 C101 1.44(2) . ?
C101 H101 0.9500 . ?
C101 C100 1.32(3) . ?
C100 H100 0.9500 . ?
C100 C99 1.42(2) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C95 1.523(15) . ?
C96 H96 0.9500 . ?
C96 C95 1.32(2) . ?
C96 C97 1.433(15) . ?
C95 C94 1.38(2) . ?
C94 H94 0.9500 . ?
C94 C93 1.377(16) . ?
C93 H93 0.9500 . ?
C93 C92 1.39(2) . ?
C92 C97 1.39(2) . ?
C92 C91 1.455(15) . ?
C97 H97 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C127 C128 1.44(2) . ?
C127 C132 1.392(19) . ?
C128 H128 0.9500 . ?
C128 C129 1.40(2) . ?
C129 H129 0.9500 . ?
C129 C130 1.35(2) . ?
C130 H130 0.9500 . ?
C130 C131 1.37(2) . ?
C131 H131 0.9500 . ?
C131 C132 1.332(19) . ?
C133 H13B 0.9900 . ?
C133 H13C 0.9900 . ?
C133 C134 1.51(2) . ?
C139 H139 0.9500 . ?
C139 C134 1.42(2) . ?
C139 C138 1.36(3) . ?
C134 C135 1.392(19) . ?
C135 H135 0.9500 . ?
C135 C136 1.39(2) . ?
C136 H136 0.9500 . ?
C136 C137 1.42(2) . ?
C137 C138 1.33(3) . ?
C137 C140 1.60(3) . ?
C138 H138 0.9500 . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C146 C145 1.3900 . ?
C146 C141 1.3900 . ?
C145 H145 0.9500 . ?
C145 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 C143 1.3900 . ?
C143 H143 0.9500 . ?
C143 C142 1.3900 . ?
C142 H142 0.9500 . ?
C142 C141 1.3900 . ?
C147 H14E 0.9900 . ?
C147 H14F 0.9900 . ?
C147 C148 1.497(18) . ?
C151 C150 1.3900 . ?
C151 C152 1.3900 . ?
C151 C154 1.56(2) . ?
C150 H150 0.9500 . ?
C150 C149 1.3900 . ?
C149 H149 0.9500 . ?
C149 C148 1.3900 . ?
C148 C153 1.3900 . ?
C153 H153 0.9500 . ?
C153 C152 1.3900 . ?
C152 H152 0.9500 . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C160 C159 1.3900 . ?
C160 C155 1.3900 . ?
C159 H159 0.9500 . ?
C159 C158 1.3900 . ?
C158 H158 0.9500 . ?
C158 C157 1.3900 . ?
C157 H157 0.9500 . ?
C157 C156 1.3900 . ?
C156 H156 0.9500 . ?
C156 C155 1.3900 . ?
C161 H16B 0.9900 . ?
C161 H16C 0.9900 . ?
C161 C162 1.53(4) . ?
C165 C166 1.3900 . ?
C165 C164 1.3900 . ?
C165 C168 1.48(3) . ?
C166 H166 0.9500 . ?
C166 C167 1.3900 . ?
C167 H167 0.9500 . ?
C167 C162 1.3900 . ?
C162 C163 1.3900 . ?
C163 H163 0.9500 . ?
C163 C164 1.3900 . ?
C164 H164 0.9500 . ?
C168 H16D 0.9900 . ?
C168 H16E 0.9900 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.38(4) . ?
C1A N1A 1.33(4) . ?
C2A C3A 1.57(4) . ?
C2A C9A 1.53(2) . ?
C3A C8A 1.3900 . ?
C3A C4A 1.3900 . ?
C8A C7A 1.3900 . ?
C8A N1A 1.36(3) . ?
C7A H7AA 0.9500 . ?
C7A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C5A 1.3900 . ?
C5A H5AA 0.9500 . ?
C5A C4A 1.3900 . ?
C4A H4AA 0.9500 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.50(2) . ?
C10A H10D 1.0000 . ?
C10A N2A 1.50(2) . ?
C10A C11A 1.51(2) . ?
O1A C12A 1.51(2) . ?
N1A H1AA 0.8800 . ?
N2A H2AA 0.8800 . ?
N2A C12A 1.53(5) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.45(7) . ?
C1B N1B 1.41(5) . ?
C2B C3B 1.55(6) . ?
C2B C9B 1.60(7) . ?
C3B C4B 1.3900 . ?
C3B C8B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.3900 . ?
C7B H7BA 0.9500 . ?
C7B C8B 1.3900 . ?
C8B N1B 1.46(5) . ?
N1B H1BA 0.8800 . ?
C3S C4S 1.462(19) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C1S C2S 1.44(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C7S N4S 1.17(2) . ?
N3S C5S 1.06(4) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C6S C5S 1.56(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl2 94.13(13) . . ?
N2 Pd1 Cl2 91.6(4) . . ?
N2 Pd1 Cl1 171.4(3) . . ?
N2 Pd1 N1 83.4(5) . . ?
N1 Pd1 Cl2 174.1(3) . . ?
N1 Pd1 Cl1 91.2(3) . . ?
Cl6 Pd3 Cl5 92.70(14) . . ?
N6 Pd3 Cl6 90.8(4) . . ?
N6 Pd3 Cl5 176.3(4) . . ?
N6 Pd3 N5 84.2(5) . . ?
N5 Pd3 Cl6 175.0(3) . . ?
N5 Pd3 Cl5 92.3(3) . . ?
Cl3 Pd2 Cl4 93.48(17) . . ?
N4 Pd2 Cl4 90.6(4) . . ?
N4 Pd2 Cl3 175.5(4) . . ?
N4 Pd2 N3 83.0(5) . . ?
N3 Pd2 Cl4 172.3(3) . . ?
N3 Pd2 Cl3 93.1(3) . . ?
Cl8 Pd4 Cl7 93.58(15) . . ?
N7 Pd4 Cl7 90.9(3) . . ?
N7 Pd4 Cl8 175.5(3) . . ?
N8 Pd4 Cl7 176.0(4) . . ?
N8 Pd4 Cl8 90.0(3) . . ?
N8 Pd4 N7 85.5(4) . . ?
Cl9 Pd5 Cl10 93.1(3) . . ?
N9 Pd5 Cl9 90.2(4) . . ?
N9 Pd5 Cl10 172.4(5) . . ?
N10 Pd5 Cl9 176.2(5) . . ?
N10 Pd5 Cl10 90.6(5) . . ?
N10 Pd5 N9 86.0(6) . . ?
Cl12 Pd6 Cl11 87.2(10) . . ?
N11 Pd6 Cl11 92.9(12) . . ?
N11 Pd6 Cl12 174.9(13) . . ?
N11 Pd6 N12 86.2(14) . . ?
N12 Pd6 Cl11 178.8(8) . . ?
N12 Pd6 Cl12 93.7(14) . . ?
Cl13 Pd7 Cl14 93.81(12) . . ?
N14 Pd7 Cl14 91.4(3) . . ?
N14 Pd7 Cl13 171.3(3) . . ?
N14 Pd7 N13 84.7(4) . . ?
N13 Pd7 Cl14 175.3(3) . . ?
N13 Pd7 Cl13 90.4(3) . . ?
Cl18 Pd9 Cl17 92.71(14) . . ?
N18 Pd9 Cl18 90.0(4) . . ?
N18 Pd9 Cl17 177.2(4) . . ?
N18 Pd9 N17 84.8(5) . . ?
N17 Pd9 Cl18 174.7(3) . . ?
N17 Pd9 Cl17 92.5(3) . . ?
Cl15 Pd8 Cl16 93.41(17) . . ?
N16 Pd8 Cl16 91.4(4) . . ?
N16 Pd8 Cl15 174.5(4) . . ?
N15 Pd8 Cl16 173.0(4) . . ?
N15 Pd8 Cl15 92.7(4) . . ?
N15 Pd8 N16 82.6(5) . . ?
Cl20 Pd10 Cl19 93.70(14) . . ?
N19 Pd10 Cl19 92.5(4) . . ?
N19 Pd10 Cl20 173.2(5) . . ?
N19 Pd10 N20 83.7(5) . . ?
N20 Pd10 Cl19 176.2(3) . . ?
N20 Pd10 Cl20 90.1(3) . . ?
Cl22 Pd11 Cl21 89.8(5) . . ?
N21 Pd11 Cl21 90.1(6) . . ?
N21 Pd11 Cl22 175.3(6) . . ?
N21 Pd11 N22 88.7(6) . . ?
N22 Pd11 Cl21 176.6(6) . . ?
N22 Pd11 Cl22 91.7(6) . . ?
Cl23 Pd12 Cl24 91.5(8) . . ?
N23 Pd12 Cl23 85.1(9) . . ?
N23 Pd12 Cl24 173.5(11) . . ?
N24 Pd12 Cl23 172.5(14) . . ?
N24 Pd12 Cl24 95.5(12) . . ?
N24 Pd12 N23 87.7(13) . . ?
Pd1 N2 H2 107.0 . . ?
C6 N2 Pd1 108.8(8) . . ?
C6 N2 H2 107.0 . . ?
C6 N2 C7 115.8(11) . . ?
C7 N2 Pd1 110.9(7) . . ?
C7 N2 H2 107.0 . . ?
Pd1 N1 H1 105.4 . . ?
C1 N1 Pd1 109.6(8) . . ?
C1 N1 H1 105.4 . . ?
C1 N1 C42 113.7(11) . . ?
C42 N1 Pd1 116.3(10) . . ?
C42 N1 H1 105.4 . . ?
Pd3 N6 H6 107.0 . . ?
C35 N6 Pd3 110.6(8) . . ?
C35 N6 H6 107.0 . . ?
C34 N6 Pd3 107.9(9) . . ?
C34 N6 H6 107.0 . . ?
C34 N6 C35 116.7(11) . . ?
Pd3 N5 H5 106.1 . . ?
C29 N5 Pd3 105.3(9) . . ?
C29 N5 H5 106.1 . . ?
C28 N5 Pd3 114.4(10) . . ?
C28 N5 H5 106.1 . . ?
C28 N5 C29 118.1(11) . . ?
Pd2 N4 H4 108.6 . . ?
C21 N4 Pd2 108.3(9) . . ?
C21 N4 H4 108.6 . . ?
C20 N4 Pd2 108.0(6) . . ?
C20 N4 H4 108.6 . . ?
C20 N4 C21 114.6(13) . . ?
Pd2 N3 H3 104.9 . . ?
C15 N3 Pd2 110.9(6) . . ?
C15 N3 H3 104.9 . . ?
C15 N3 C14 113.8(13) . . ?
C14 N3 Pd2 116.2(10) . . ?
C14 N3 H3 104.9 . . ?
Pd4 N7 H7 109.4 . . ?
C43 N7 Pd4 108.2(8) . . ?
C43 N7 H7 109.4 . . ?
C43 N7 C84 110.4(14) . . ?
C84 N7 Pd4 109.8(11) . . ?
C84 N7 H7 109.4 . . ?
Pd4 N8 H8 108.4 . . ?
C48 N8 Pd4 105.7(8) . . ?
C48 N8 H8 108.4 . . ?
C49 N8 Pd4 112.1(10) . . ?
C49 N8 H8 108.4 . . ?
C49 N8 C48 113.6(13) . . ?
Pd5 N9 H9A 106.1 . . ?
C56 N9 Pd5 117.5(12) . . ?
C56 N9 H9A 106.1 . . ?
C57 N9 Pd5 106.2(9) . . ?
C57 N9 H9A 106.1 . . ?
C57 N9 C56 114.1(13) . . ?
Pd5 N10 H10A 109.0 . . ?
C62 N10 Pd5 104.1(9) . . ?
C62 N10 H10A 109.0 . . ?
C63 N10 Pd5 116.3(14) . . ?
C63 N10 H10A 109.0 . . ?
C63 N10 C62 109.1(17) . . ?
Pd6 N11 H11 105.7 . . ?
C70 N11 Pd6 120(2) . . ?
C70 N11 H11 105.7 . . ?
C70 N11 C71 101(3) . . ?
C71 N11 Pd6 117(3) . . ?
C71 N11 H11 105.7 . . ?
Pd6 N12 H12A 112.1 . . ?
C76 N12 Pd6 104(3) . . ?
C76 N12 H12A 112.1 . . ?
C76 N12 C77 114(3) . . ?
C77 N12 Pd6 103(3) . . ?
C77 N12 H12A 112.1 . . ?
Pd7 N14 H14 107.6 . . ?
C90 N14 Pd7 106.9(8) . . ?
C90 N14 H14 107.6 . . ?
C90 N14 C91 114.4(10) . . ?
C91 N14 Pd7 112.4(7) . . ?
C91 N14 H14 107.6 . . ?
Pd7 N13 H13A 106.5 . . ?
C85 N13 Pd7 107.1(8) . . ?
C85 N13 H13A 106.5 . . ?
C126 N13 Pd7 116.6(8) . . ?
C126 N13 H13A 106.5 . . ?
C126 N13 C85 113.1(10) . . ?
Pd9 N18 H18A 107.0 . . ?
C119 N18 Pd9 112.1(8) . . ?
C119 N18 H18A 107.0 . . ?
C119 N18 C118 115.4(11) . . ?
C118 N18 Pd9 107.9(8) . . ?
C118 N18 H18A 107.0 . . ?
Pd9 N17 H17A 105.6 . . ?
C113 N17 Pd9 109.8(8) . . ?
C113 N17 H17A 105.6 . . ?
C113 N17 C112 111.9(12) . . ?
C112 N17 Pd9 117.2(10) . . ?
C112 N17 H17A 105.6 . . ?
Pd8 N16 H16A 107.9 . . ?
C105 N16 Pd8 108.3(9) . . ?
C105 N16 H16A 107.9 . . ?
C105 N16 C104 115.5(11) . . ?
C104 N16 Pd8 109.1(8) . . ?
C104 N16 H16A 107.9 . . ?
Pd8 N15 H15 104.4 . . ?
C99 N15 Pd8 110.8(9) . . ?
C99 N15 H15 104.4 . . ?
C99 N15 C98 113.0(13) . . ?
C98 N15 Pd8 118.2(10) . . ?
C98 N15 H15 104.4 . . ?
Pd10 N19 H19A 104.0 . . ?
C127 N19 Pd10 109.6(9) . . ?
C127 N19 H19A 104.0 . . ?
C127 N19 C168 113.7(15) . . ?
C168 N19 Pd10 119.7(13) . . ?
C168 N19 H19A 104.0 . . ?
Pd10 N20 H20 106.9 . . ?
C132 N20 Pd10 108.2(8) . . ?
C132 N20 H20 106.9 . . ?
C133 N20 Pd10 112.4(9) . . ?
C133 N20 H20 106.9 . . ?
C133 N20 C132 115.0(12) . . ?
Pd11 N21 H21 106.1 . . ?
C140 N21 Pd11 122.0(16) . . ?
C140 N21 H21 106.1 . . ?
C141 N21 Pd11 105.5(12) . . ?
C141 N21 H21 106.1 . . ?
C141 N21 C140 110.1(16) . . ?
Pd11 N22 H22 107.9 . . ?
C146 N22 Pd11 98.0(11) . . ?
C146 N22 H22 107.9 . . ?
C146 N22 C147 116.0(15) . . ?
C147 N22 Pd11 118.5(13) . . ?
C147 N22 H22 107.9 . . ?
Pd12 N23 H23A 107.4 . . ?
C154 N23 Pd12 127(2) . . ?
C154 N23 H23A 107.4 . . ?
C154 N23 C155 102(3) . . ?
C155 N23 Pd12 104(2) . . ?
C155 N23 H23A 107.4 . . ?
Pd12 N24 H24A 103.0 . . ?
C160 N24 Pd12 111(2) . . ?
C160 N24 H24A 103.0 . . ?
C160 N24 C161 121(3) . . ?
C161 N24 Pd12 113(2) . . ?
C161 N24 H24A 103.0 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
C5 C6 N2 124.5(12) . . ?
C1 C6 N2 117.2(11) . . ?
C1 C6 C5 118.3(14) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 C6 120.6(15) . . ?
C4 C5 H5A 119.7 . . ?
C5 C4 H4A 119.2 . . ?
C5 C4 C3 121.6(15) . . ?
C3 C4 H4A 119.2 . . ?
C4 C3 H3A 121.0 . . ?
C2 C3 C4 118.1(18) . . ?
C2 C3 H3A 121.0 . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 C3 120.6(17) . . ?
C1 C2 H2A 119.7 . . ?
C6 C1 N1 116.1(14) . . ?
C2 C1 N1 123.5(14) . . ?
C2 C1 C6 120.2(14) . . ?
N1 C42 H42A 109.3 . . ?
N1 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C39 C42 N1 111.4(11) . . ?
C39 C42 H42A 109.3 . . ?
C39 C42 H42B 109.3 . . ?
C39 C38 H38 118.7 . . ?
C39 C38 C37 122.6(13) . . ?
C37 C38 H38 118.7 . . ?
C38 C39 C42 118.3(13) . . ?
C40 C39 C42 121.5(14) . . ?
C40 C39 C38 120.0(12) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(15) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.1 . . ?
C36 C41 C40 119.8(13) . . ?
C36 C41 H41 120.1 . . ?
C41 C36 C37 120.3(13) . . ?
C41 C36 C35 121.3(12) . . ?
C37 C36 C35 118.2(14) . . ?
C38 C37 C36 117.1(14) . . ?
C38 C37 H37 121.4 . . ?
C36 C37 H37 121.4 . . ?
N6 C35 C36 113.5(11) . . ?
N6 C35 H35A 108.9 . . ?
N6 C35 H35B 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N6 C34 C33 125.1(16) . . ?
C29 C34 N6 121.1(16) . . ?
C29 C34 C33 113.8(17) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 121(2) . . ?
C32 C33 H33 119.7 . . ?
C33 C32 H32 119.3 . . ?
C31 C32 C33 121(2) . . ?
C31 C32 H32 119.3 . . ?
C32 C31 H31 117.6 . . ?
C32 C31 C30 125(2) . . ?
C30 C31 H31 117.6 . . ?
C31 C30 H30 124.5 . . ?
C29 C30 C31 111.0(18) . . ?
C29 C30 H30 124.5 . . ?
C34 C29 N5 118.1(16) . . ?
C34 C29 C30 126.4(18) . . ?
C30 C29 N5 115.5(16) . . ?
N5 C28 H28A 109.6 . . ?
N5 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C25 C28 N5 110.3(12) . . ?
C25 C28 H28A 109.6 . . ?
C25 C28 H28B 109.6 . . ?
C24 C23 H23 119.1 . . ?
C24 C23 C22 121.7(17) . . ?
C22 C23 H23 119.1 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(13) . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C28 119.9(13) . . ?
C24 C25 C26 118.6(14) . . ?
C26 C25 C28 121.4(17) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(17) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C22 120.4(13) . . ?
C22 C27 H27 119.8 . . ?
C23 C22 C27 117.2(13) . . ?
C23 C22 C21 119.6(18) . . ?
C27 C22 C21 123.2(14) . . ?
N4 C21 H21A 108.9 . . ?
N4 C21 H21B 108.9 . . ?
C22 C21 N4 113.3(11) . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C16 C15 N3 122.6(8) . . ?
C16 C15 C20 120.0 . . ?
C20 C15 N3 117.4(8) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 N4 117.5(7) . . ?
C19 C20 N4 122.2(7) . . ?
C19 C20 C15 120.0 . . ?
N3 C14 H14A 109.4 . . ?
N3 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C11 C14 N3 111.1(9) . . ?
C11 C14 H14A 109.4 . . ?
C11 C14 H14B 109.4 . . ?
C11 C10 H10 121.4 . . ?
C11 C10 C9 117.3(15) . . ?
C9 C10 H10 121.4 . . ?
C10 C11 C14 119.5(15) . . ?
C10 C11 C12 120.5(11) . . ?
C12 C11 C14 119.9(15) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 117.5(14) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C8 122.0(14) . . ?
C8 C13 H13 119.0 . . ?
C13 C8 C7 122.0(12) . . ?
C9 C8 C13 118.3(12) . . ?
C9 C8 C7 119.3(13) . . ?
C10 C9 H9 118.1 . . ?
C8 C9 C10 123.8(17) . . ?
C8 C9 H9 118.1 . . ?
N2 C7 C8 111.2(9) . . ?
N2 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C44 C43 N7 123.0(14) . . ?
C44 C43 C48 119.8(16) . . ?
C48 C43 N7 116.8(14) . . ?
C43 C44 H44 118.5 . . ?
C43 C44 C45 123.0(18) . . ?
C45 C44 H44 118.5 . . ?
C44 C45 H45 120.7 . . ?
C44 C45 C46 118.7(17) . . ?
C46 C45 H45 120.7 . . ?
C45 C46 H46 120.8 . . ?
C47 C46 C45 118.4(15) . . ?
C47 C46 H46 120.8 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(13) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 N8 120.9(13) . . ?
C43 C48 C47 118.4(15) . . ?
C47 C48 N8 120.6(12) . . ?
N8 C49 H49A 108.3 . . ?
N8 C49 H49B 108.3 . . ?
N8 C49 C50 115.8(13) . . ?
H49A C49 H49B 107.4 . . ?
C50 C49 H49A 108.3 . . ?
C50 C49 H49B 108.3 . . ?
C50 C51 H51 121.2 . . ?
C52 C51 H51 121.2 . . ?
C52 C51 C50 117.5(16) . . ?
C51 C50 C49 118.9(14) . . ?
C55 C50 C49 119.5(14) . . ?
C55 C50 C51 121.5(15) . . ?
C50 C55 H55 119.6 . . ?
C50 C55 C54 120.8(15) . . ?
C54 C55 H55 119.6 . . ?
C55 C54 H54 121.1 . . ?
C55 C54 C53 117.7(16) . . ?
C53 C54 H54 121.1 . . ?
C54 C53 C56 117.4(17) . . ?
C52 C53 C54 115.4(15) . . ?
C52 C53 C56 126.9(17) . . ?
C51 C52 C53 126.7(17) . . ?
C51 C52 H52 116.6 . . ?
C53 C52 H52 116.6 . . ?
N9 C56 H56A 109.1 . . ?
N9 C56 H56B 109.1 . . ?
C53 C56 N9 112.4(14) . . ?
C53 C56 H56A 109.1 . . ?
C53 C56 H56B 109.1 . . ?
H56A C56 H56B 107.9 . . ?
C61 C62 N10 119.5(9) . . ?
C61 C62 C57 120.0 . . ?
C57 C62 N10 120.5(9) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C62 C57 N9 118.0(9) . . ?
C58 C57 N9 121.9(9) . . ?
C58 C57 C62 120.0 . . ?
N10 C63 H63A 107.8 . . ?
N10 C63 H63B 107.8 . . ?
N10 C63 C64 118(2) . . ?
H63A C63 H63B 107.2 . . ?
C64 C63 H63A 107.8 . . ?
C64 C63 H63B 107.8 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 C70 119.3(18) . . ?
C68 C67 C70 118.3(18) . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 C63 116.4(14) . . ?
C65 C64 C69 120.0 . . ?
C69 C64 C63 123.3(14) . . ?
C64 C69 H69 120.0 . . ?
C64 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 H68 120.0 . . ?
N11 C70 C67 122(3) . . ?
N11 C70 H70A 106.7 . . ?
N11 C70 H70B 106.7 . . ?
C67 C70 H70A 106.7 . . ?
C67 C70 H70B 106.7 . . ?
H70A C70 H70B 106.6 . . ?
C75 C76 N12 122(3) . . ?
C75 C76 C71 120.0 . . ?
C71 C76 N12 118(3) . . ?
C76 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C76 C71 N11 111(3) . . ?
C72 C71 N11 126(2) . . ?
C72 C71 C76 120.0 . . ?
N12 C77 H77A 110.7 . . ?
N12 C77 H77B 110.7 . . ?
N12 C77 C78 105(3) . . ?
H77A C77 H77B 108.8 . . ?
C78 C77 H77A 110.7 . . ?
C78 C77 H77B 110.7 . . ?
C80 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 C84 119.6(14) . . ?
C82 C81 C84 120.4(14) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C78 C83 C82 120.0 . . ?
C78 C83 H83 120.0 . . ?
C79 C78 C77 121(3) . . ?
C83 C78 C77 119(3) . . ?
C83 C78 C79 120.0 . . ?
N7 C84 H84A 108.1 . . ?
N7 C84 H84B 108.1 . . ?
C81 C84 N7 116.9(11) . . ?
C81 C84 H84A 108.1 . . ?
C81 C84 H84B 108.1 . . ?
H84A C84 H84B 107.3 . . ?
N14 C90 C89 122.3(12) . . ?
C85 C90 N14 121.5(12) . . ?
C85 C90 C89 116.1(14) . . ?
C90 C89 H89 119.6 . . ?
C88 C89 C90 120.9(14) . . ?
C88 C89 H89 119.6 . . ?
C89 C88 H88 120.0 . . ?
C89 C88 C87 120.0(15) . . ?
C87 C88 H88 120.0 . . ?
C88 C87 H87 119.6 . . ?
C86 C87 C88 120.9(18) . . ?
C86 C87 H87 119.6 . . ?
C87 C86 H86 121.2 . . ?
C87 C86 C85 117.6(16) . . ?
C85 C86 H86 121.2 . . ?
C90 C85 N13 115.8(13) . . ?
C90 C85 C86 123.9(13) . . ?
C86 C85 N13 120.1(13) . . ?
N13 C126 H12B 109.1 . . ?
N13 C126 H12C 109.1 . . ?
N13 C126 C123 112.6(10) . . ?
H12B C126 H12C 107.8 . . ?
C123 C126 H12B 109.1 . . ?
C123 C126 H12C 109.1 . . ?
C123 C124 H124 119.7 . . ?
C123 C124 C125 120.5(14) . . ?
C125 C124 H124 119.7 . . ?
C124 C123 C126 122.3(13) . . ?
C124 C123 C122 118.9(12) . . ?
C122 C123 C126 118.8(11) . . ?
C123 C122 H122 120.4 . . ?
C121 C122 C123 119.3(11) . . ?
C121 C122 H122 120.4 . . ?
C122 C121 H121 118.9 . . ?
C120 C121 C122 122.3(13) . . ?
C120 C121 H121 118.9 . . ?
C121 C120 C125 116.7(12) . . ?
C121 C120 C119 121.4(13) . . ?
C125 C120 C119 121.7(12) . . ?
C124 C125 H125 119.0 . . ?
C120 C125 C124 122.0(12) . . ?
C120 C125 H125 119.0 . . ?
N18 C119 C120 114.4(10) . . ?
N18 C119 H11A 108.7 . . ?
N18 C119 H11B 108.7 . . ?
C120 C119 H11A 108.7 . . ?
C120 C119 H11B 108.7 . . ?
H11A C119 H11B 107.6 . . ?
C117 C118 N18 122.9(12) . . ?
C113 C118 N18 117.5(15) . . ?
C113 C118 C117 119.3(16) . . ?
C118 C117 H117 119.4 . . ?
C116 C117 C118 121.1(16) . . ?
C116 C117 H117 119.4 . . ?
C117 C116 H116 118.8 . . ?
C117 C116 C115 122.4(19) . . ?
C115 C116 H116 118.8 . . ?
C116 C115 H115 122.8 . . ?
C114 C115 C116 114.4(18) . . ?
C114 C115 H115 122.8 . . ?
C115 C114 H114 118.7 . . ?
C113 C114 C115 122.6(18) . . ?
C113 C114 H114 118.7 . . ?
C118 C113 N17 116.1(15) . . ?
C114 C113 N17 123.4(15) . . ?
C114 C113 C118 119.8(18) . . ?
N17 C112 H11C 109.7 . . ?
N17 C112 H11D 109.7 . . ?
N17 C112 C109 110.0(10) . . ?
H11C C112 H11D 108.2 . . ?
C109 C112 H11C 109.7 . . ?
C109 C112 H11D 109.7 . . ?
C109 C110 H110 120.8 . . ?
C109 C110 C111 118.4(17) . . ?
C111 C110 H110 120.8 . . ?
C110 C109 C112 121.5(16) . . ?
C108 C109 C112 118.8(13) . . ?
C108 C109 C110 119.6(13) . . ?
C109 C108 H108 119.8 . . ?
C109 C108 C107 120.3(14) . . ?
C107 C108 H108 119.8 . . ?
C108 C107 H107 120.4 . . ?
C106 C107 C108 119.1(16) . . ?
C106 C107 H107 120.4 . . ?
C107 C106 C111 121.5(12) . . ?
C107 C106 C105 117.8(15) . . ?
C111 C106 C105 120.6(13) . . ?
C110 C111 H111 119.5 . . ?
C106 C111 C110 121.0(14) . . ?
C106 C111 H111 119.5 . . ?
N16 C105 C106 113.9(11) . . ?
N16 C105 H10B 108.8 . . ?
N16 C105 H10C 108.8 . . ?
C106 C105 H10B 108.8 . . ?
C106 C105 H10C 108.8 . . ?
H10B C105 H10C 107.7 . . ?
C103 C104 N16 118.5(12) . . ?
C103 C104 C99 128.6(16) . . ?
C99 C104 N16 112.9(13) . . ?
C104 C103 H103 122.2 . . ?
C104 C103 C102 115.6(14) . . ?
C102 C103 H103 122.2 . . ?
C103 C102 H102 120.5 . . ?
C103 C102 C101 119.1(17) . . ?
C101 C102 H102 120.5 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 C102 119.9(19) . . ?
C100 C101 H101 120.0 . . ?
C101 C100 H100 119.2 . . ?
C101 C100 C99 121.7(15) . . ?
C99 C100 H100 119.2 . . ?
N15 C99 C100 123.6(13) . . ?
C104 C99 N15 121.4(15) . . ?
C104 C99 C100 114.9(15) . . ?
N15 C98 H98A 109.8 . . ?
N15 C98 H98B 109.8 . . ?
H98A C98 H98B 108.3 . . ?
C95 C98 N15 109.3(9) . . ?
C95 C98 H98A 109.8 . . ?
C95 C98 H98B 109.8 . . ?
C95 C96 H96 119.4 . . ?
C95 C96 C97 121.3(16) . . ?
C97 C96 H96 119.4 . . ?
C96 C95 C98 121.8(15) . . ?
C96 C95 C94 119.8(11) . . ?
C94 C95 C98 118.5(14) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 C95 120.3(14) . . ?
C93 C94 H94 119.8 . . ?
C94 C93 H93 119.2 . . ?
C94 C93 C92 121.5(14) . . ?
C92 C93 H93 119.2 . . ?
C93 C92 C97 117.7(11) . . ?
C93 C92 C91 123.0(14) . . ?
C97 C92 C91 119.3(13) . . ?
C96 C97 H97 120.5 . . ?
C92 C97 C96 119.0(15) . . ?
C92 C97 H97 120.5 . . ?
N14 C91 H91A 108.9 . . ?
N14 C91 H91B 108.9 . . ?
C92 C91 N14 113.6(9) . . ?
C92 C91 H91A 108.9 . . ?
C92 C91 H91B 108.9 . . ?
H91A C91 H91B 107.7 . . ?
C128 C127 N19 123.5(13) . . ?
C132 C127 N19 118.8(13) . . ?
C132 C127 C128 117.7(13) . . ?
C127 C128 H128 120.9 . . ?
C129 C128 C127 118.2(12) . . ?
C129 C128 H128 120.9 . . ?
C128 C129 H129 119.7 . . ?
C130 C129 C128 120.6(15) . . ?
C130 C129 H129 119.7 . . ?
C129 C130 H130 119.4 . . ?
C129 C130 C131 121.1(14) . . ?
C131 C130 H130 119.4 . . ?
C130 C131 H131 119.8 . . ?
C132 C131 C130 120.4(13) . . ?
C132 C131 H131 119.8 . . ?
C127 C132 N20 114.0(12) . . ?
C131 C132 N20 124.0(12) . . ?
C131 C132 C127 121.9(13) . . ?
N20 C133 H13B 108.1 . . ?
N20 C133 H13C 108.1 . . ?
N20 C133 C134 116.7(12) . . ?
H13B C133 H13C 107.3 . . ?
C134 C133 H13B 108.1 . . ?
C134 C133 H13C 108.1 . . ?
C134 C139 H139 119.1 . . ?
C138 C139 H139 119.1 . . ?
C138 C139 C134 121.8(16) . . ?
C139 C134 C133 123.5(13) . . ?
C135 C134 C133 118.7(13) . . ?
C135 C134 C139 117.7(14) . . ?
C134 C135 H135 119.2 . . ?
C136 C135 C134 121.6(14) . . ?
C136 C135 H135 119.2 . . ?
C135 C136 H136 122.0 . . ?
C135 C136 C137 116.0(14) . . ?
C137 C136 H136 122.0 . . ?
C136 C137 C140 114.1(18) . . ?
C138 C137 C136 124.3(16) . . ?
C138 C137 C140 121.6(16) . . ?
C139 C138 H138 120.7 . . ?
C137 C138 C139 118.6(15) . . ?
C137 C138 H138 120.7 . . ?
N21 C140 C137 113.5(18) . . ?
N21 C140 H14C 108.9 . . ?
N21 C140 H14D 108.9 . . ?
C137 C140 H14C 108.9 . . ?
C137 C140 H14D 108.9 . . ?
H14C C140 H14D 107.7 . . ?
C145 C146 N22 116.1(11) . . ?
C145 C146 C141 120.0 . . ?
C141 C146 N22 123.7(11) . . ?
C146 C145 H145 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C144 H144 120.0 . . ?
C145 C144 C143 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C142 C143 C144 120.0 . . ?
C142 C143 H143 120.0 . . ?
C143 C142 H142 120.0 . . ?
C143 C142 C141 120.0 . . ?
C141 C142 H142 120.0 . . ?
C146 C141 N21 116.9(11) . . ?
C142 C141 N21 123.0(11) . . ?
C142 C141 C146 120.0 . . ?
N22 C147 H14E 111.0 . . ?
N22 C147 H14F 111.0 . . ?
H14E C147 H14F 109.0 . . ?
C148 C147 N22 103.8(17) . . ?
C148 C147 H14E 111.0 . . ?
C148 C147 H14F 111.0 . . ?
C150 C151 C152 120.0 . . ?
C150 C151 C154 115.3(16) . . ?
C152 C151 C154 124.4(17) . . ?
C151 C150 H150 120.0 . . ?
C151 C150 C149 120.0 . . ?
C149 C150 H150 120.0 . . ?
C150 C149 H149 120.0 . . ?
C148 C149 C150 120.0 . . ?
C148 C149 H149 120.0 . . ?
C149 C148 C147 117.1(13) . . ?
C149 C148 C153 120.0 . . ?
C153 C148 C147 121.0(13) . . ?
C148 C153 H153 120.0 . . ?
C152 C153 C148 120.0 . . ?
C152 C153 H153 120.0 . . ?
C151 C152 H152 120.0 . . ?
C153 C152 C151 120.0 . . ?
C153 C152 H152 120.0 . . ?
N23 C154 C151 108(2) . . ?
N23 C154 H15A 110.1 . . ?
N23 C154 H15B 110.1 . . ?
C151 C154 H15A 110.1 . . ?
C151 C154 H15B 110.1 . . ?
H15A C154 H15B 108.5 . . ?
C159 C160 N24 125(2) . . ?
C159 C160 C155 120.0 . . ?
C155 C160 N24 114(3) . . ?
C160 C159 H159 120.0 . . ?
C160 C159 C158 120.0 . . ?
C158 C159 H159 120.0 . . ?
C159 C158 H158 120.0 . . ?
C157 C158 C159 120.0 . . ?
C157 C158 H158 120.0 . . ?
C158 C157 H157 120.0 . . ?
C158 C157 C156 120.0 . . ?
C156 C157 H157 120.0 . . ?
C157 C156 H156 120.0 . . ?
C155 C156 C157 120.0 . . ?
C155 C156 H156 120.0 . . ?
C160 C155 N23 113(2) . . ?
C156 C155 N23 126(2) . . ?
C156 C155 C160 120.0 . . ?
N24 C161 H16B 109.3 . . ?
N24 C161 H16C 109.3 . . ?
H16B C161 H16C 108.0 . . ?
C162 C161 N24 111(2) . . ?
C162 C161 H16B 109.3 . . ?
C162 C161 H16C 109.3 . . ?
C166 C165 C164 120.0 . . ?
C166 C165 C168 121.0(13) . . ?
C164 C165 C168 119.0(13) . . ?
C165 C166 H166 120.0 . . ?
C165 C166 C167 120.0 . . ?
C167 C166 H166 120.0 . . ?
C166 C167 H167 120.0 . . ?
C162 C167 C166 120.0 . . ?
C162 C167 H167 120.0 . . ?
C167 C162 C161 123(2) . . ?
C167 C162 C163 120.0 . . ?
C163 C162 C161 117(2) . . ?
C162 C163 H163 120.0 . . ?
C162 C163 C164 120.0 . . ?
C164 C163 H163 120.0 . . ?
C165 C164 H164 120.0 . . ?
C163 C164 C165 120.0 . . ?
C163 C164 H164 120.0 . . ?
N19 C168 C165 106.7(14) . . ?
N19 C168 H16D 110.4 . . ?
N19 C168 H16E 110.4 . . ?
C165 C168 H16D 110.4 . . ?
C165 C168 H16E 110.4 . . ?
H16D C168 H16E 108.6 . . ?
C2A C1A H1A 127.8 . . ?
N1A C1A H1A 127.8 . . ?
N1A C1A C2A 104(3) . . ?
C1A C2A C3A 108(3) . . ?
C1A C2A C9A 131(3) . . ?
C9A C2A C3A 120(3) . . ?
C8A C3A C2A 101.8(19) . . ?
C8A C3A C4A 120.0 . . ?
C4A C3A C2A 138.0(19) . . ?
C3A C8A C7A 120.0 . . ?
N1A C8A C3A 107.4(19) . . ?
N1A C8A C7A 132.4(19) . . ?
C8A C7A H7AA 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7AA 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A H5AA 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C2A C9A H9AA 107.1 . . ?
C2A C9A H9AB 107.1 . . ?
H9AA C9A H9AB 106.8 . . ?
C10A C9A C2A 121(3) . . ?
C10A C9A H9AA 107.1 . . ?
C10A C9A H9AB 107.1 . . ?
C9A C10A H10D 95.5 . . ?
C9A C10A C11A 127(3) . . ?
N2A C10A C9A 102(2) . . ?
N2A C10A H10D 95.5 . . ?
N2A C10A C11A 128(3) . . ?
C11A C10A H10D 95.5 . . ?
C1A N1A C8A 117(3) . . ?
C1A N1A H1AA 121.4 . . ?
C8A N1A H1AA 121.4 . . ?
C10A N2A H2AA 114.6 . . ?
C10A N2A C12A 131(3) . . ?
C12A N2A H2AA 114.6 . . ?
O1A C12A N2A 101(4) . . ?
C2B C1B H1B 126.5 . . ?
N1B C1B H1B 126.5 . . ?
N1B C1B C2B 107(4) . . ?
C1B C2B C3B 107(3) . . ?
C1B C2B C9B 149(5) . . ?
C3B C2B C9B 104(5) . . ?
C4B C3B C2B 134(3) . . ?
C4B C3B C8B 120.0 . . ?
C8B C3B C2B 106(3) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B H7BA 120.0 . . ?
C6B C7B C8B 120.0 . . ?
C8B C7B H7BA 120.0 . . ?
C3B C8B N1B 110(2) . . ?
C7B C8B C3B 120.0 . . ?
C7B C8B N1B 130(2) . . ?
C1B N1B C8B 110(4) . . ?
C1B N1B H1BA 125.1 . . ?
C8B N1B H1BA 125.1 . . ?
N2S C3S C4S 174.4(16) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N1S C1S C2S 175.0(14) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N4S C7S C8S 166(5) . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
N3S C5S C6S 174(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N2 C6 C5 156.5(9) . . . . ?
Pd1 N2 C6 C1 -21.8(12) . . . . ?
Pd1 N2 C7 C8 -168.9(9) . . . . ?
Pd1 N1 C1 C6 7.4(11) . . . . ?
Pd1 N1 C1 C2 -167.3(11) . . . . ?
Pd1 N1 C42 C39 -55.6(15) . . . . ?
Pd3 N6 C35 C36 -174.9(10) . . . . ?
Pd3 N6 C34 C33 160.9(12) . . . . ?
Pd3 N6 C34 C29 -17.1(16) . . . . ?
Pd3 N5 C29 C34 8.9(14) . . . . ?
Pd3 N5 C29 C30 -171.5(12) . . . . ?
Pd3 N5 C28 C25 -50.2(15) . . . . ?
Pd2 N4 C21 C22 -161.9(13) . . . . ?
Pd2 N4 C20 C15 -16.8(9) . . . . ?
Pd2 N4 C20 C19 169.3(5) . . . . ?
Pd2 N3 C15 C16 -171.8(5) . . . . ?
Pd2 N3 C15 C20 7.6(9) . . . . ?
Pd2 N3 C14 C11 -53.5(17) . . . . ?
Pd4 N7 C43 C44 166.5(17) . . . . ?
Pd4 N7 C43 C48 -6(2) . . . . ?
Pd4 N7 C84 C81 42.4(18) . . . . ?
Pd4 N8 C48 C43 16(2) . . . . ?
Pd4 N8 C48 C47 -159.3(13) . . . . ?
Pd4 N8 C49 C50 173.7(10) . . . . ?
Pd5 N9 C56 C53 -69.1(19) . . . . ?
Pd5 N9 C57 C62 18.6(12) . . . . ?
Pd5 N9 C57 C58 -163.9(6) . . . . ?
Pd5 N10 C62 C61 165.5(6) . . . . ?
Pd5 N10 C62 C57 -12.9(14) . . . . ?
Pd5 N10 C63 C64 -68(2) . . . . ?
Pd6 N11 C70 C67 36(4) . . . . ?
Pd6 N11 C71 C76 -1(3) . . . . ?
Pd6 N11 C71 C72 160.3(16) . . . . ?
Pd6 N12 C76 C75 -156.4(15) . . . . ?
Pd6 N12 C76 C71 22(2) . . . . ?
Pd6 N12 C77 C78 -175(3) . . . . ?
Pd7 N14 C90 C89 -156.2(10) . . . . ?
Pd7 N14 C90 C85 19.5(12) . . . . ?
Pd7 N14 C91 C92 165.9(11) . . . . ?
Pd7 N13 C85 C90 -7.6(11) . . . . ?
Pd7 N13 C85 C86 167.6(10) . . . . ?
Pd7 N13 C126 C123 52.5(13) . . . . ?
Pd9 N18 C119 C120 174.3(10) . . . . ?
Pd9 N18 C118 C117 -163.9(10) . . . . ?
Pd9 N18 C118 C113 20.7(13) . . . . ?
Pd9 N17 C113 C118 -2.9(13) . . . . ?
Pd9 N17 C113 C114 167.4(14) . . . . ?
Pd9 N17 C112 C109 49.2(15) . . . . ?
Pd8 N16 C105 C106 160.7(12) . . . . ?
Pd8 N16 C104 C103 -165.7(9) . . . . ?
Pd8 N16 C104 C99 15.0(11) . . . . ?
Pd8 N15 C99 C104 -9.0(13) . . . . ?
Pd8 N15 C99 C100 169.2(11) . . . . ?
Pd8 N15 C98 C95 54.4(17) . . . . ?
Pd10 N19 C127 C128 -165.6(16) . . . . ?
Pd10 N19 C127 C132 11(2) . . . . ?
Pd10 N19 C168 C165 -50.6(18) . . . . ?
Pd10 N20 C132 C127 -21.2(17) . . . . ?
Pd10 N20 C132 C131 161.9(13) . . . . ?
Pd10 N20 C133 C134 -173.2(9) . . . . ?
Pd11 N21 C140 C137 59(2) . . . . ?
Pd11 N21 C141 C146 -17.6(13) . . . . ?
Pd11 N21 C141 C142 164.8(6) . . . . ?
Pd11 N22 C146 C145 -165.4(6) . . . . ?
Pd11 N22 C146 C141 19.4(14) . . . . ?
Pd11 N22 C147 C148 65.1(17) . . . . ?
Pd12 N23 C154 C151 -36(3) . . . . ?
Pd12 N23 C155 C160 -2.7(19) . . . . ?
Pd12 N23 C155 C156 -170.6(14) . . . . ?
Pd12 N24 C160 C159 156.6(16) . . . . ?
Pd12 N24 C160 C155 -37(3) . . . . ?
Pd12 N24 C161 C162 -176(3) . . . . ?
Cl11 Pd6 N11 C70 68(2) . . . . ?
Cl11 Pd6 N11 C71 -168(2) . . . . ?
Cl24 Pd12 N24 C160 -158(2) . . . . ?
Cl24 Pd12 N24 C161 62(3) . . . . ?
N2 C6 C5 C4 171.6(13) . . . . ?
N2 C6 C1 N1 9.6(14) . . . . ?
N2 C6 C1 C2 -175.5(12) . . . . ?
N1 C42 C39 C38 95.1(15) . . . . ?
N1 C42 C39 C40 -81.6(18) . . . . ?
N6 C34 C33 C32 169.2(16) . . . . ?
N6 C34 C29 N5 5(2) . . . . ?
N6 C34 C29 C30 -174.1(15) . . . . ?
N5 C28 C25 C24 91.8(16) . . . . ?
N5 C28 C25 C26 -86.5(18) . . . . ?
N3 C15 C16 C17 179.4(9) . . . . ?
N3 C15 C20 N4 6.4(10) . . . . ?
N3 C15 C20 C19 -179.5(9) . . . . ?
N3 C14 C11 C10 102.0(15) . . . . ?
N3 C14 C11 C12 -79.6(18) . . . . ?
N7 C43 C44 C45 -177.8(19) . . . . ?
N7 C43 C48 N8 -7(3) . . . . ?
N7 C43 C48 C47 168.8(16) . . . . ?
N8 C49 C50 C51 -75.0(17) . . . . ?
N8 C49 C50 C55 101.1(17) . . . . ?
N10 C62 C61 C60 -178.3(12) . . . . ?
N10 C62 C57 N9 -4.1(14) . . . . ?
N10 C62 C57 C58 178.3(12) . . . . ?
N10 C63 C64 C65 -76(3) . . . . ?
N10 C63 C64 C69 97(2) . . . . ?
N12 Pd6 N11 C70 -112(3) . . . . ?
N12 Pd6 N11 C71 11(2) . . . . ?
N12 C76 C75 C74 178(2) . . . . ?
N12 C76 C71 N11 -15(2) . . . . ?
N12 C76 C71 C72 -178(2) . . . . ?
N12 C77 C78 C79 -78(4) . . . . ?
N12 C77 C78 C83 99(3) . . . . ?
N14 C90 C89 C88 -175.8(13) . . . . ?
N14 C90 C85 N13 -8.2(15) . . . . ?
N14 C90 C85 C86 176.8(12) . . . . ?
N13 C126 C123 C124 83.5(17) . . . . ?
N13 C126 C123 C122 -98.9(14) . . . . ?
N18 C118 C117 C116 -174.9(15) . . . . ?
N18 C118 C113 N17 -12.1(16) . . . . ?
N18 C118 C113 C114 177.3(13) . . . . ?
N17 C112 C109 C110 83.9(18) . . . . ?
N17 C112 C109 C108 -91.3(16) . . . . ?
N16 C104 C103 C102 -175.3(11) . . . . ?
N16 C104 C99 N15 -4.2(15) . . . . ?
N16 C104 C99 C100 177.4(11) . . . . ?
N15 C98 C95 C96 78.5(19) . . . . ?
N15 C98 C95 C94 -101.8(15) . . . . ?
N19 C127 C128 C129 176.5(19) . . . . ?
N19 C127 C132 N20 7(2) . . . . ?
N19 C127 C132 C131 -175.8(16) . . . . ?
N20 C133 C134 C139 -99.1(17) . . . . ?
N20 C133 C134 C135 76.5(19) . . . . ?
N22 C146 C145 C144 -175.4(12) . . . . ?
N22 C146 C141 N21 -2.7(16) . . . . ?
N22 C146 C141 C142 175.0(13) . . . . ?
N22 C147 C148 C149 88.2(19) . . . . ?
N22 C147 C148 C153 -107.5(18) . . . . ?
N23 Pd12 N24 C160 27(3) . . . . ?
N23 Pd12 N24 C161 -113(3) . . . . ?
N24 C160 C159 C158 166(3) . . . . ?
N24 C160 C155 N23 24(2) . . . . ?
N24 C160 C155 C156 -168(2) . . . . ?
N24 C161 C162 C167 -85(3) . . . . ?
N24 C161 C162 C163 95(3) . . . . ?
C6 N2 C7 C8 66.4(14) . . . . ?
C6 C5 C4 C3 8(2) . . . . ?
C5 C6 C1 N1 -168.7(10) . . . . ?
C5 C6 C1 C2 6.1(17) . . . . ?
C5 C4 C3 C2 -3(2) . . . . ?
C4 C3 C2 C1 -1(2) . . . . ?
C3 C2 C1 N1 173.7(12) . . . . ?
C3 C2 C1 C6 -1(2) . . . . ?
C1 N1 C42 C39 73.1(17) . . . . ?
C1 C6 C5 C4 -10.2(18) . . . . ?
C42 N1 C1 C6 -124.6(12) . . . . ?
C42 N1 C1 C2 60.7(16) . . . . ?
C42 C39 C40 C41 176.7(13) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C39 C38 C37 C36 6(2) . . . . ?
C39 C40 C41 C36 0(2) . . . . ?
C40 C41 C36 C37 2(2) . . . . ?
C40 C41 C36 C35 176.1(12) . . . . ?
C41 C36 C37 C38 -5(2) . . . . ?
C41 C36 C35 N6 -97.3(15) . . . . ?
C37 C38 C39 C42 179.8(12) . . . . ?
C37 C38 C39 C40 -3(2) . . . . ?
C37 C36 C35 N6 76.5(17) . . . . ?
C35 N6 C34 C33 -73.8(18) . . . . ?
C35 N6 C34 C29 108.2(15) . . . . ?
C35 C36 C37 C38 -179.4(12) . . . . ?
C34 N6 C35 C36 61.3(17) . . . . ?
C34 C33 C32 C31 16(3) . . . . ?
C33 C34 C29 N5 -172.7(12) . . . . ?
C33 C34 C29 C30 8(2) . . . . ?
C33 C32 C31 C30 -13(4) . . . . ?
C32 C31 C30 C29 7(4) . . . . ?
C31 C30 C29 N5 175.6(15) . . . . ?
C31 C30 C29 C34 -5(3) . . . . ?
C29 N5 C28 C25 74.5(18) . . . . ?
C29 C34 C33 C32 -13(2) . . . . ?
C28 N5 C29 C34 -120.3(15) . . . . ?
C28 N5 C29 C30 59.4(17) . . . . ?
C28 C25 C26 C27 177.4(14) . . . . ?
C23 C24 C25 C28 -177.7(13) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C23 C22 C21 N4 83.1(19) . . . . ?
C24 C23 C22 C27 0(2) . . . . ?
C24 C23 C22 C21 -179.8(12) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
C25 C26 C27 C22 1(2) . . . . ?
C26 C27 C22 C23 -1(2) . . . . ?
C26 C27 C22 C21 179.6(13) . . . . ?
C27 C22 C21 N4 -97.2(17) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C21 N4 C20 C15 103.9(9) . . . . ?
C21 N4 C20 C19 -70.0(10) . . . . ?
C15 N3 C14 C11 77.1(17) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C15 C20 N4 -174.1(9) . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 N4 173.8(9) . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C20 N4 C21 C22 77.6(16) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C14 N3 C15 C16 54.9(10) . . . . ?
C14 N3 C15 C20 -125.6(9) . . . . ?
C14 C11 C12 C13 176.1(11) . . . . ?
C10 C11 C12 C13 -5.4(18) . . . . ?
C11 C10 C9 C8 8(2) . . . . ?
C11 C12 C13 C8 5.8(18) . . . . ?
C12 C13 C8 C9 0.4(18) . . . . ?
C12 C13 C8 C7 172.9(11) . . . . ?
C13 C8 C9 C10 -7(2) . . . . ?
C13 C8 C7 N2 -90.1(14) . . . . ?
C9 C10 C11 C14 177.5(12) . . . . ?
C9 C10 C11 C12 -0.9(18) . . . . ?
C9 C8 C7 N2 82.3(16) . . . . ?
C7 N2 C6 C5 -77.8(13) . . . . ?
C7 N2 C6 C1 104.0(12) . . . . ?
C7 C8 C9 C10 179.8(12) . . . . ?
C43 N7 C84 C81 -76.9(19) . . . . ?
C43 C44 C45 C46 11(3) . . . . ?
C44 C43 C48 N8 179.8(18) . . . . ?
C44 C43 C48 C47 -4(3) . . . . ?
C44 C45 C46 C47 -7(3) . . . . ?
C45 C46 C47 C48 -2(3) . . . . ?
C46 C47 C48 N8 -176.5(15) . . . . ?
C46 C47 C48 C43 8(3) . . . . ?
C48 N8 C49 C50 -66.5(16) . . . . ?
C48 C43 C44 C45 -5(3) . . . . ?
C49 N8 C48 C43 -107.0(18) . . . . ?
C49 N8 C48 C47 77.4(19) . . . . ?
C49 C50 C55 C54 -179.7(15) . . . . ?
C51 C50 C55 C54 -4(2) . . . . ?
C50 C51 C52 C53 5(3) . . . . ?
C50 C55 C54 C53 3(2) . . . . ?
C55 C54 C53 C52 1(2) . . . . ?
C55 C54 C53 C56 176.8(14) . . . . ?
C54 C53 C52 C51 -6(3) . . . . ?
C54 C53 C56 N9 96.2(19) . . . . ?
C52 C51 C50 C49 175.8(16) . . . . ?
C52 C51 C50 C55 0(2) . . . . ?
C52 C53 C56 N9 -89(2) . . . . ?
C56 N9 C57 C62 -112.5(13) . . . . ?
C56 N9 C57 C58 65.1(15) . . . . ?
C56 C53 C52 C51 179.3(17) . . . . ?
C62 N10 C63 C64 174.4(15) . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 C62 C57 N9 177.6(12) . . . . ?
C61 C62 C57 C58 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C59 C58 C57 N9 -177.5(12) . . . . ?
C59 C58 C57 C62 0.0 . . . . ?
C57 N9 C56 C53 56(2) . . . . ?
C57 C62 C61 C60 0.0 . . . . ?
C63 N10 C62 C61 -69.8(17) . . . . ?
C63 N10 C62 C57 111.9(15) . . . . ?
C63 C64 C69 C68 -173(3) . . . . ?
C67 C66 C65 C64 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C70 N11 -68(4) . . . . ?
C66 C65 C64 C63 174(3) . . . . ?
C66 C65 C64 C69 0.0 . . . . ?
C65 C64 C69 C68 0.0 . . . . ?
C64 C69 C68 C67 0.0 . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C68 C67 C70 N11 94(3) . . . . ?
C70 N11 C71 C76 132(2) . . . . ?
C70 N11 C71 C72 -67(3) . . . . ?
C70 C67 C66 C65 162(3) . . . . ?
C70 C67 C68 C69 -162(3) . . . . ?
C76 N12 C77 C78 -64(5) . . . . ?
C76 C75 C74 C73 0.0 . . . . ?
C75 C76 C71 N11 163(2) . . . . ?
C75 C76 C71 C72 0.0 . . . . ?
C75 C74 C73 C72 0.0 . . . . ?
C74 C73 C72 C71 0.0 . . . . ?
C73 C72 C71 N11 -160(3) . . . . ?
C73 C72 C71 C76 0.0 . . . . ?
C71 N11 C70 C67 -94(3) . . . . ?
C71 C76 C75 C74 0.0 . . . . ?
C77 N12 C76 C75 93(4) . . . . ?
C77 N12 C76 C71 -89(4) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C79 C80 C81 C84 179.3(12) . . . . ?
C80 C79 C78 C77 177.6(16) . . . . ?
C80 C79 C78 C83 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C80 C81 C84 N7 -87.0(16) . . . . ?
C81 C82 C83 C78 0.0 . . . . ?
C82 C81 C84 N7 92.3(15) . . . . ?
C82 C83 C78 C77 -177.7(16) . . . . ?
C82 C83 C78 C79 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C84 N7 C43 C44 -73(2) . . . . ?
C84 N7 C43 C48 113.8(18) . . . . ?
C84 C81 C82 C83 -179.3(12) . . . . ?
C90 N14 C91 C92 -72.0(15) . . . . ?
C90 C89 C88 C87 -3(2) . . . . ?
C89 C90 C85 N13 167.7(10) . . . . ?
C89 C90 C85 C86 -7.3(18) . . . . ?
C89 C88 C87 C86 -5(2) . . . . ?
C88 C87 C86 C85 6(2) . . . . ?
C87 C86 C85 N13 -174.3(13) . . . . ?
C87 C86 C85 C90 1(2) . . . . ?
C85 N13 C126 C123 -72.3(15) . . . . ?
C85 C90 C89 C88 8.4(19) . . . . ?
C126 N13 C85 C90 122.2(12) . . . . ?
C126 N13 C85 C86 -62.6(14) . . . . ?
C126 C123 C122 C121 176.8(12) . . . . ?
C124 C123 C122 C121 -6(2) . . . . ?
C123 C124 C125 C120 -3(2) . . . . ?
C123 C122 C121 C120 3(2) . . . . ?
C122 C121 C120 C125 0.3(18) . . . . ?
C122 C121 C120 C119 175.7(12) . . . . ?
C121 C120 C125 C124 0.0(18) . . . . ?
C121 C120 C119 N18 -75.4(17) . . . . ?
C125 C124 C123 C126 -176.5(12) . . . . ?
C125 C124 C123 C122 6(2) . . . . ?
C125 C120 C119 N18 99.8(14) . . . . ?
C119 N18 C118 C117 69.8(15) . . . . ?
C119 N18 C118 C113 -105.5(13) . . . . ?
C119 C120 C125 C124 -175.4(12) . . . . ?
C118 N18 C119 C120 -61.6(15) . . . . ?
C118 C117 C116 C115 1(3) . . . . ?
C117 C118 C113 N17 172.4(11) . . . . ?
C117 C118 C113 C114 2(2) . . . . ?
C117 C116 C115 C114 -4(3) . . . . ?
C116 C115 C114 C113 6(3) . . . . ?
C115 C114 C113 N17 -175.0(15) . . . . ?
C115 C114 C113 C118 -5(3) . . . . ?
C113 N17 C112 C109 -78.9(16) . . . . ?
C113 C118 C117 C116 0(2) . . . . ?
C112 N17 C113 C118 129.1(12) . . . . ?
C112 N17 C113 C114 -60.6(18) . . . . ?
C112 C109 C108 C107 175.5(12) . . . . ?
C110 C109 C108 C107 0(2) . . . . ?
C109 C110 C111 C106 0(2) . . . . ?
C109 C108 C107 C106 1(2) . . . . ?
C108 C107 C106 C111 -1.5(19) . . . . ?
C108 C107 C106 C105 179.7(12) . . . . ?
C107 C106 C111 C110 1(2) . . . . ?
C107 C106 C105 N16 -82.7(17) . . . . ?
C111 C110 C109 C112 -175.7(12) . . . . ?
C111 C110 C109 C108 -1(2) . . . . ?
C111 C106 C105 N16 98.5(16) . . . . ?
C105 N16 C104 C103 72.1(14) . . . . ?
C105 N16 C104 C99 -107.2(12) . . . . ?
C105 C106 C111 C110 -180.0(13) . . . . ?
C104 N16 C105 C106 -76.6(16) . . . . ?
C104 C103 C102 C101 -2(2) . . . . ?
C103 C104 C99 N15 176.6(12) . . . . ?
C103 C104 C99 C100 -1.8(19) . . . . ?
C103 C102 C101 C100 -2(3) . . . . ?
C102 C101 C100 C99 4(3) . . . . ?
C101 C100 C99 N15 179.3(15) . . . . ?
C101 C100 C99 C104 -2(2) . . . . ?
C99 N15 C98 C95 -77.4(17) . . . . ?
C99 C104 C103 C102 4(2) . . . . ?
C98 N15 C99 C104 126.4(12) . . . . ?
C98 N15 C99 C100 -55.4(15) . . . . ?
C98 C95 C94 C93 -178.9(12) . . . . ?
C96 C95 C94 C93 0.8(18) . . . . ?
C95 C96 C97 C92 -7.6(19) . . . . ?
C95 C94 C93 C92 -1.5(19) . . . . ?
C94 C93 C92 C97 -2.3(18) . . . . ?
C94 C93 C92 C91 176.9(11) . . . . ?
C93 C92 C97 C96 6.6(16) . . . . ?
C93 C92 C91 N14 -84.3(16) . . . . ?
C97 C96 C95 C98 -176.6(11) . . . . ?
C97 C96 C95 C94 3.8(19) . . . . ?
C97 C92 C91 N14 94.9(13) . . . . ?
C91 N14 C90 C89 78.7(13) . . . . ?
C91 N14 C90 C85 -105.6(12) . . . . ?
C91 C92 C97 C96 -172.6(12) . . . . ?
C127 N19 C168 C165 81.7(18) . . . . ?
C127 C128 C129 C130 1(3) . . . . ?
C128 C127 C132 N20 -176.1(16) . . . . ?
C128 C127 C132 C131 1(3) . . . . ?
C128 C129 C130 C131 -4(3) . . . . ?
C129 C130 C131 C132 4(3) . . . . ?
C130 C131 C132 N20 173.6(15) . . . . ?
C130 C131 C132 C127 -3(3) . . . . ?
C132 N20 C133 C134 62.4(15) . . . . ?
C132 C127 C128 C129 0(3) . . . . ?
C133 N20 C132 C127 105.3(16) . . . . ?
C133 N20 C132 C131 -71.6(19) . . . . ?
C133 C134 C135 C136 -174.8(16) . . . . ?
C139 C134 C135 C136 1(3) . . . . ?
C134 C139 C138 C137 -1(2) . . . . ?
C134 C135 C136 C137 -2(3) . . . . ?
C135 C136 C137 C138 2(3) . . . . ?
C135 C136 C137 C140 -178.0(17) . . . . ?
C136 C137 C138 C139 0(3) . . . . ?
C136 C137 C140 N21 92(2) . . . . ?
C138 C139 C134 C133 176.4(15) . . . . ?
C138 C139 C134 C135 1(2) . . . . ?
C138 C137 C140 N21 -88(2) . . . . ?
C140 N21 C141 C146 115.7(16) . . . . ?
C140 N21 C141 C142 -61.9(18) . . . . ?
C140 C137 C138 C139 179.7(16) . . . . ?
C146 N22 C147 C148 -178.8(15) . . . . ?
C146 C145 C144 C143 0.0 . . . . ?
C145 C146 C141 N21 -177.7(12) . . . . ?
C145 C146 C141 C142 0.0 . . . . ?
C145 C144 C143 C142 0.0 . . . . ?
C144 C143 C142 C141 0.0 . . . . ?
C143 C142 C141 N21 177.5(13) . . . . ?
C143 C142 C141 C146 0.0 . . . . ?
C141 N21 C140 C137 -65(2) . . . . ?
C141 C146 C145 C144 0.0 . . . . ?
C147 N22 C146 C145 67.4(18) . . . . ?
C147 N22 C146 C141 -107.8(16) . . . . ?
C147 C148 C153 C152 -164(2) . . . . ?
C151 C150 C149 C148 0.0 . . . . ?
C150 C151 C152 C153 0.0 . . . . ?
C150 C151 C154 N23 85(2) . . . . ?
C150 C149 C148 C147 165(2) . . . . ?
C150 C149 C148 C153 0.0 . . . . ?
C149 C148 C153 C152 0.0 . . . . ?
C148 C153 C152 C151 0.0 . . . . ?
C152 C151 C150 C149 0.0 . . . . ?
C152 C151 C154 N23 -102(3) . . . . ?
C154 N23 C155 C160 -136.5(17) . . . . ?
C154 N23 C155 C156 56(3) . . . . ?
C154 C151 C150 C149 173(3) . . . . ?
C154 C151 C152 C153 -173(3) . . . . ?
C160 N24 C161 C162 48(5) . . . . ?
C160 C159 C158 C157 0.0 . . . . ?
C159 C160 C155 N23 -169(2) . . . . ?
C159 C160 C155 C156 0.0 . . . . ?
C159 C158 C157 C156 0.0 . . . . ?
C158 C157 C156 C155 0.0 . . . . ?
C157 C156 C155 N23 167(3) . . . . ?
C157 C156 C155 C160 0.0 . . . . ?
C155 N23 C154 C151 82(3) . . . . ?
C155 C160 C159 C158 0.0 . . . . ?
C161 N24 C160 C159 -67(4) . . . . ?
C161 N24 C160 C155 100(3) . . . . ?
C161 C162 C163 C164 179.8(17) . . . . ?
C165 C166 C167 C162 0.0 . . . . ?
C166 C165 C164 C163 0.0 . . . . ?
C166 C165 C168 N19 -91.9(14) . . . . ?
C166 C167 C162 C161 -179.8(18) . . . . ?
C166 C167 C162 C163 0.0 . . . . ?
C167 C162 C163 C164 0.0 . . . . ?
C162 C163 C164 C165 0.0 . . . . ?
C164 C165 C166 C167 0.0 . . . . ?
C164 C165 C168 N19 89.8(14) . . . . ?
C168 N19 C127 C128 57(3) . . . . ?
C168 N19 C127 C132 -126.0(19) . . . . ?
C168 C165 C166 C167 -178.2(13) . . . . ?
C168 C165 C164 C163 178.3(12) . . . . ?
C1A C2A C3A C8A 8(3) . . . . ?
C1A C2A C3A C4A -177.8(19) . . . . ?
C1A C2A C9A C10A 28(7) . . . . ?
C2A C1A N1A C8A -2(3) . . . . ?
C2A C3A C8A C7A 176(2) . . . . ?
C2A C3A C8A N1A -8(2) . . . . ?
C2A C3A C4A C5A -174(3) . . . . ?
C2A C9A C10A N2A -69(5) . . . . ?
C2A C9A C10A C11A 129(5) . . . . ?
C3A C2A C9A C10A -143(3) . . . . ?
C3A C8A C7A C6A 0.0 . . . . ?
C3A C8A N1A C1A 8(3) . . . . ?
C8A C3A C4A C5A 0.0 . . . . ?
C8A C7A C6A C5A 0.0 . . . . ?
C7A C8A N1A C1A -177.4(18) . . . . ?
C7A C6A C5A C4A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C4A C3A C8A C7A 0.0 . . . . ?
C4A C3A C8A N1A 175.7(19) . . . . ?
C9A C2A C3A C8A -179(4) . . . . ?
C9A C2A C3A C4A -5(6) . . . . ?
C9A C10A N2A C12A 157(4) . . . . ?
C10A N2A C12A O1A 162(4) . . . . ?
N1A C1A C2A C3A -3(4) . . . . ?
N1A C1A C2A C9A -175(5) . . . . ?
N1A C8A C7A C6A -174(2) . . . . ?
C11A C10A N2A C12A -41(7) . . . . ?
C1B C2B C3B C4B 173(2) . . . . ?
C1B C2B C3B C8B -6(3) . . . . ?
C2B C1B N1B C8B -12(3) . . . . ?
C2B C3B C4B C5B -179(3) . . . . ?
C2B C3B C8B C7B 180(3) . . . . ?
C2B C3B C8B N1B -1(2) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C8B N1B C1B 8(3) . . . . ?
C4B C3B C8B C7B 0.0 . . . . ?
C4B C3B C8B N1B 180(2) . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C6B C7B C8B C3B 0.0 . . . . ?
C6B C7B C8B N1B -180(3) . . . . ?
C7B C8B N1B C1B -173(2) . . . . ?
C8B C3B C4B C5B 0.0 . . . . ?
C9B C2B C3B C4B -7(4) . . . . ?
C9B C2B C3B C8B 174(2) . . . . ?
N1B C1B C2B C3B 11(3) . . . . ?
N1B C1B C2B C9B -170(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84(4)
2 0.16(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Z-Trp-Boc-Ser@MMF
_database_code_depnum_ccdc_archive 'CCDC 2255580'
loop_
_audit_author_name
_audit_author_address
'Shohei Tashiro'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_audit_creation_date             2023-02-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'4(C42 H42 Cl6 N6 Pd3), 0.681(C19 H17 N2 O4), 0.597(C9 H6 N), 0.596(C8 H13 N O5), 7.026(C2 H3 N), 3.153(O)'
_chemical_formula_sum            'C205.13 H211.99 Cl24 N33.58 O8.86 Pd12'
_chemical_formula_weight         5417.02
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.3167(3)
_cell_length_b                   52.1830(10)
_cell_length_c                   19.5516(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.1680(10)
_cell_angle_gamma                90
_cell_volume                     14603.7(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    79687
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      55.110
_cell_measurement_theta_min      6.020
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.665
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5417
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            144504
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.011
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.975
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                42228
_reflns_number_total             66796
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         2.088
_refine_diff_density_min         -1.914
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.20(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2712
_refine_ls_number_reflns         66796
_refine_ls_number_restraints     1734
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0791
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1431P)²+15.7239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2522
_refine_special_details          
;
Refined as a 2-component inversion twin.

The occupancy of the guest molecules were refined using free variables.
The structure of the guests was partially assigned based on the electron
density map. For instance, the part other than the indole ring were not 
observed on Z-Trp-OH trapped in the (P)-sides. The missing part is 
considered to be severely disordered in the void due to the lack of strong 
interactions with the pore surfaces. On the other hand, the existence and 
the structure of the guests were strongly supported by the electron density 
map, although some restraints and constraints were applied to the structure.

The occupancy of solvents such as water and acetonitrile was set to 1, 0.75, 
or 0.5 based on the Ueq value, except for some acetonitrile molecules. 
Hydrogen atoms of water molecules could not be located in the difference 
electron density maps.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.80(5)
 0.20(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C57-N9 = C62-N10 = C56-N9 = C63-N10
 1.5 with sigma of 0.01
 C70-N11 = C77-N12 = C71-N11 = C76-N12
 1.5 with sigma of 0.01
 N11-N12
 2.8 with sigma of 0.02
 N11-Pd6 = N12-Pd6
 2 with sigma of 0.02
 C5C-C6C = C5C-C7C = C5C-C8C
 1.53 with sigma of 0.02
 C6C-C7C = C7C-C8C = C8C-C6C
 2.5 with sigma of 0.02
 O5C-C6C = O5C-C7C = O5C-C8C
 2.43 with sigma of 0.02
 O1C-C1C
 1.45 with sigma of 0.02
 C2C-C1C
 1.45 with sigma of 0.02
 O5C-C5C
 1.45 with sigma of 0.02
 C1C-N1C
 2.5 with sigma of 0.02
 N1C-C4C = C4C-O5C
 1.35 with sigma of 0.02
 C4C-O4C
 1.22 with sigma of 0.02
 C4C-C5C
 2.43 with sigma of 0.02
 N1C-C2C
 1.45 with sigma of 0.02
 C3C-C2C
 1.5 with sigma of 0.02
 C2B-C9B
 1.51 with sigma of 0.02
 O3C-C3C = O2C-C3C
 1.35 with sigma of 0.02
 Cl24-C2C
 3.4 with sigma of 0.02
 N1C-C3C
 2.4 with sigma of 0.02
 O3C-O2C
 2.3 with sigma of 0.02
 N1B-C2B
 2.3 with sigma of 0.02
 O5C-O4C = O4C-N1C
 2.3 with sigma of 0.02
 N9-N10
 2.8 with sigma of 0.01
 N9-Pd5 = N10-Pd5
 2 with sigma of 0.01
 C155-N23 = C160-N24 = C154-N23 = C161-N24
 1.5 with sigma of 0.01
 N23-N24
 2.8 with sigma of 0.01
 N23-Pd12 = N24-Pd12
 2 with sigma of 0.01
 C10A-C11A
 1.53 with sigma of 0.02
 C11A-O1A
 1.22 with sigma of 0.02
 C11A-O2A
 1.35 with sigma of 0.02
 C10A-O1A = C10A-O2A
 2.42 with sigma of 0.02
 C8B-N1B
 1.4 with sigma of 0.02
 N1B-C1B
 1.4 with sigma of 0.02
 C2B-C3B
 1.4 with sigma of 0.02
 C1B-C2B
 1.4 with sigma of 0.02
 C154-C151
 1.5 with sigma of 0.02
 O4C-N1C \\sim O4C-O5C
 with sigma of 0.02
 O3A-N2A \\sim O3A-O4A
 with sigma of 0.02
4. Restrained planarity
 N1C, C4C, O4C, O5C
 with sigma of 0.1
 C6B, C1B, C2B, N1B, C3B, C9B, C8B, C4B, C7B
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C10S \\sim C9S \\sim N5S: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
C70 \\sim N11 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim
N12 \\sim C77: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
C18S \\sim C17S \\sim N9S: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C6C \\sim C5C \\sim C8C \\sim C7C: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
O5C \\sim C4C \\sim O4C \\sim N1C \\sim C2C \\sim C1C \\sim O1C: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
O3C \\sim C3C \\sim O2C: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
O1A \\sim C11A \\sim O2A: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
C14A \\sim C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C2B \\sim C1B \\sim N1B \\sim C3B \\sim C9B \\sim C8B \\sim C4B \\sim C7B \\sim
C5B \\sim C6B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
N22 \\sim C147 \\sim C148 \\sim C153 \\sim C152 \\sim C151 \\sim C150 \\sim
C149 \\sim C154: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
N22 \\sim C146 \\sim C145 \\sim C144 \\sim C143 \\sim C142 \\sim C141 \\sim
N21: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
1.7A
C151 \\sim C154 \\sim N23: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C14S \\sim C13S \\sim N7S: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C160 \\sim C159 \\sim C158 \\sim C157 \\sim C156 \\sim C155: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C78 \\sim C83 \\sim C82 \\sim C81 \\sim C84 \\sim C80 \\sim C79: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C66 \\sim C65 \\sim C64 \\sim C69 \\sim C68 \\sim C67: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(O3W) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C62) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N9S) \\sim Ueq, Uanis(C17S) \\sim Ueq, Uanis(C18S) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N8S) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O2C) \\sim Ueq, Uanis(C3C) \\sim Ueq, Uanis(O3C) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C11A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O2A) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 N5S, C9S, C10S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C62, C57, C58, C59, C60, C61, N10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N9S, C17S, C18S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N11, C71, C72, C73, C74, C75, C76, N12, C77
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N6S, C11S, C12S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20S, C19S, N10S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C8C, C6C, C5C, C7C
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C146, C145, C144, C143, C142, C141, N21, N22
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N8S, C15S, C16S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O1C, C1C, C2C, N1C, C4C, O5C, O4C
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O2C, C3C, O3C
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C11A, O2A, O1A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2A, C1A, N1A, C8A, C3A, C4A, C5A, C6A, C7A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C14A, C15A, C16A, C17A, C19A, C18A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C2B, C1B, N1B, C3B, C9B, C8B, C4B, C7B, C5B, C6B
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63, C64, C65, C66, C67, C68, C69, C70
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C165, C166, C167, C162, C163, C164
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C78, C83, C82, C81, C80, C79
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C161, N24, C160, C159, C158, C157, C156, C155, N23, C154
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C151, C152, C153, C148, C149, C150, C147
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C14S, C13S, N7S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O4A, O3A, C12A, N2A, C10A, C9A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C104, C99, C100, C101, C102, C103
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C6, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C15, C16, C17, C18, C19, C20
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N3S, C5S, C6S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C8S, C7S, N4S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C113, C118, C117, C116, C115, C114
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C31, C30, C29, C34, C33, C32
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C78, C83, C82, C81, C80, C84
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
7. Same fragment restrains
{N2S, C3S, C4S} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N3S, C5S, C6S}
{N2S, C3S, C4S} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N7S, C13S, C14S}
{N2S, C3S, C4S} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N6S, C11S, C12S}
{N2S, C3S, C4S} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N8S, C15S, C16S}
{N2S, C3S, C4S} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N9S, C17S, C18S}
{N2S, C3S, C4S} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N4S, C7S, C8S}
{N2S, C3S, C4S} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N10S, C19S, C20S}
{N2S, C3S, C4S} sigma for 1-2: 0.01, 1-3: 0.01
as in
{N5S, C9S, C10S}
8. Others
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(C3A)=Sof(C8A)=Sof(C7A)=Sof(H7AA)=Sof(C6A)=
 Sof(H6A)=Sof(C5A)=Sof(H5AA)=Sof(C4A)=Sof(H4AA)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(C10A)=Sof(H10D)=Sof(C12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(C14A)=
 Sof(C15A)=Sof(H15C)=Sof(C16A)=Sof(H16F)=Sof(C17A)=Sof(H17B)=Sof(C18A)=
 Sof(H18B)=Sof(C19A)=Sof(H19B)=Sof(C11A)=Sof(N1A)=Sof(H1AA)=Sof(N2A)=Sof(H2AA)=
 Sof(O3A)=Sof(O4A)=Sof(O1A)=Sof(O2A)=FVAR(1)
 Sof(N9S)=Sof(C17S)=Sof(C18S)=Sof(H18C)=Sof(H18D)=Sof(H18E)=Sof(O4W)=1-FVAR(2)
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(C3B)=Sof(C8B)=Sof(C7B)=Sof(H7BA)=Sof(C6B)=
 Sof(H6B)=Sof(C5B)=Sof(H5B)=Sof(C4B)=Sof(H4B)=Sof(C9B)=Sof(N1B)=Sof(H1BA)=
 FVAR(2)
 Sof(N10S)=Sof(C19S)=Sof(C20S)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-FVAR(3)
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C4C)=Sof(C5C)=Sof(C6C)=Sof(H6CA)=Sof(H6CB)=
 Sof(H6CC)=Sof(C7C)=Sof(H7CA)=Sof(H7CB)=Sof(H7CC)=Sof(C8C)=Sof(H8CA)=Sof(H8CB)=
 Sof(H8CC)=Sof(N1C)=Sof(H1C)=Sof(O1C)=Sof(O4C)=Sof(O5C)=Sof(C2C)=Sof(H2C)=
 Sof(O2C)=Sof(C3C)=Sof(O3C)=0.8*FVAR(4)
 Sof(N4S)=Sof(C7S)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=Sof(H8SC)=FVAR(4)
 Sof(N5S)=Sof(C9S)=Sof(C10S)=Sof(H10E)=Sof(H10F)=Sof(H10G)=1-FVAR(5)
 Sof(N6S)=Sof(C11S)=Sof(C12S)=Sof(H12D)=Sof(H12E)=Sof(H12F)=FVAR(5)
 Fixed Sof: N8S(0.5) C15S(0.5) C16S(0.5) H16G(0.5) H16H(0.5) H16I(0.5)
 O5W(0.5) O3W(0.5) O2W(0.75)
9.a Ternary CH refined with riding coordinates:
 N2(H2), N1(H1), N6(H6), N5(H5), N4(H4), N3(H3), N7(H7), N8(H8), N9(H9A),
 N10(H10A), N11(H11), N12(H12A), N14(H14), N13(H13A), N18(H18A), N17(H17A),
 N16(H16A), N15(H15), N19(H19A), N20(H20), N21(H21), N22(H22), N23(H23A),
 N24(H24A), C10A(H10D), C2C(H2C)
9.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C35(H35A,H35B), C28(H28A,H28B), C21(H21A,H21B), C14(H14A,
 H14B), C7(H7A,H7B), C49(H49A,H49B), C56(H56A,H56B), C63(H63A,H63B), C70(H70A,
 H70B), C77(H77A,H77B), C84(H84A,H84B), C126(H12B,H12C), C119(H11A,H11B),
 C112(H11C,H11D), C105(H10B,H10C), C98(H98A,H98B), C91(H91A,H91B), C133(H13B,
 H13C), C140(H14C,H14D), C147(H14E,H14F), C154(H15A,H15B), C161(H16B,H16C),
 C168(H16D,H16E), C9A(H9AA,H9AB), C13A(H13D,H13E), C1C(H1CA,H1CB)
9.c Aromatic/amide H refined with riding coordinates:
 C5(H5A), C4(H4A), C3(H3A), C2(H2A), C38(H38), C40(H40), C41(H41), C37(H37),
 C33(H33), C32(H32), C31(H31), C30(H30), C23(H23), C24(H24), C26(H26), C27(H27),
  C19(H19), C18(H18), C17(H17), C16(H16), C10(H10), C12(H12), C13(H13), C9(H9),
 C44(H44), C45(H45), C46(H46), C47(H47), C51(H51), C55(H55), C54(H54), C52(H52),
  C58(H58), C59(H59), C60(H60), C61(H61), C65(H65), C69(H69), C68(H68),
 C66(H66), C72(H72), C73(H73), C74(H74), C75(H75), C83(H83), C79(H79), C80(H80),
  C82(H82), C89(H89), C88(H88), C87(H87), C86(H86), C124(H124), C122(H122),
 C121(H121), C125(H125), C117(H117), C116(H116), C115(H115), C114(H114),
 C110(H110), C108(H108), C107(H107), C111(H111), C103(H103), C102(H102),
 C101(H101), C100(H100), C96(H96), C94(H94), C93(H93), C97(H97), C128(H128),
 C129(H129), C130(H130), C131(H131), C139(H139), C135(H135), C136(H136),
 C138(H138), C142(H142), C143(H143), C144(H144), C145(H145), C152(H152),
 C150(H150), C149(H149), C153(H153), C156(H156), C157(H157), C158(H158),
 C159(H159), C167(H167), C163(H163), C164(H164), C166(H166), C1A(H1A),
 C7A(H7AA), C6A(H6A), C5A(H5AA), C4A(H4AA), C15A(H15C), C16A(H16F), C17A(H17B),
 C18A(H18B), C19A(H19B), N1A(H1AA), N2A(H2AA), C1B(H1B), C7B(H7BA), C6B(H6B),
 C5B(H5B), C4B(H4B), N1B(H1BA), N1C(H1C)
9.d Fitted hexagon refined as free rotating group:
 C20(C19,C18,C17,C16,C15), C57(C58,C59,C60,C61,C62), C71(C72,C73,C74,C75,C76),
 C152(C151,C150,C149,C148,C153), C155(C156,C157,C158,C159,C160), C167(C162,C163,
 C164,C165,C166), C3A(C8A,C7A,C6A,C5A,C4A), C14A(C15A,C16A,C17A,C18A,C19A),
 C3B(C8B,C7B,C6B,C5B,C4B)
9.e Idealised Me refined with riding coordinates:
 C6C(H6CA,H6CB,H6CC), C7C(H7CA,H7CB,H7CC), C8C(H8CA,H8CB,H8CC), C2S(H2SA,H2SB,
 H2SC), C12S(H12D,H12E,H12F), C18S(H18C,H18D,H18E), C20S(H20A,H20B,H20C),
 C10S(H10E,H10F,H10G)
9.f Idealised Me refined as rotating group:
 C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC), C14S(H14G,H14H,H14I), C16S(H16G,
 H16H,H16I), C8S(H8SA,H8SB,H8SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.76306(7) 0.59890(3) 0.08531(5) 0.0381(3) Uani 1 1 d . . . . .
Pd3 Pd 0.57786(8) 0.60138(3) 0.53522(5) 0.0453(3) Uani 1 1 d . . . . .
Pd2 Pd 0.15494(8) 0.56469(3) 0.21543(6) 0.0475(4) Uani 1 1 d . . . . .
Pd4 Pd 0.46743(9) 0.51010(3) 0.07076(6) 0.0525(4) Uani 1 1 d . . . . .
Pd5 Pd 0.99048(15) 0.42443(3) 0.30712(8) 0.0739(5) Uani 1 1 d D . . . .
Pd6 Pd 0.53252(18) 0.33875(6) 0.16348(18) 0.1373(12) Uani 1 1 d D . . . .
Pd7 Pd 0.73747(8) 0.57575(3) -0.07784(5) 0.0387(3) Uani 1 1 d . . . . .
Pd9 Pd 0.92385(8) 0.57343(3) -0.52833(5) 0.0442(3) Uani 1 1 d . . . . .
Pd8 Pd 1.34615(8) 0.60967(3) -0.20746(6) 0.0489(4) Uani 1 1 d . . . . .
Pd10 Pd 1.03379(9) 0.66448(3) -0.06243(6) 0.0502(3) Uani 1 1 d . . . . .
Pd11 Pd 0.51016(15) 0.74942(3) -0.30099(8) 0.0729(5) Uani 1 1 d . . . . .
Pd12 Pd 0.9774(2) 0.83418(6) -0.16190(17) 0.1498(13) Uani 1 1 d D . . . .
Cl2 Cl 0.7362(3) 0.55510(10) 0.08317(18) 0.0450(10) Uani 1 1 d . . . . .
Cl1 Cl 0.9229(2) 0.59470(10) 0.08133(16) 0.0453(10) Uani 1 1 d . . . . .
Cl6 Cl 0.6397(3) 0.56220(11) 0.50672(19) 0.0551(12) Uani 1 1 d . . . . .
Cl5 Cl 0.5018(3) 0.58456(10) 0.62844(18) 0.0509(11) Uani 1 1 d . . . . .
Cl4 Cl 0.1876(3) 0.53285(11) 0.2940(2) 0.0559(12) Uani 1 1 d . . . . .
Cl3 Cl 0.1215(3) 0.53584(11) 0.1299(2) 0.0608(13) Uani 1 1 d . . . . .
Cl7 Cl 0.3280(3) 0.51138(13) 0.0094(2) 0.0675(14) Uani 1 1 d . . . . .
Cl8 Cl 0.5545(3) 0.50338(11) -0.0244(2) 0.0566(12) Uani 1 1 d . . . . .
Cl9 Cl 1.0304(5) 0.43769(13) 0.4154(3) 0.0871(18) Uani 1 1 d . . . . .
Cl10 Cl 0.9504(6) 0.38399(14) 0.3439(3) 0.098(2) Uani 1 1 d . . . . .
Cl11 Cl 0.6109(6) 0.30036(17) 0.1651(7) 0.190(6) Uani 1 1 d . . . . .
Cl12 Cl 0.5283(8) 0.3422(3) 0.0435(5) 0.167(5) Uani 1 1 d . . . . .
Cl14 Cl 0.7637(3) 0.61974(9) -0.07555(17) 0.0439(10) Uani 1 1 d . . . . .
Cl13 Cl 0.5771(2) 0.58007(9) -0.07351(17) 0.0456(10) Uani 1 1 d . . . . .
Cl18 Cl 0.8628(3) 0.61271(10) -0.4996(2) 0.0515(10) Uani 1 1 d . . . . .
Cl17 Cl 1.0001(3) 0.58978(10) -0.62157(18) 0.0540(12) Uani 1 1 d . . . . .
Cl16 Cl 1.3146(3) 0.64120(12) -0.2866(2) 0.0620(13) Uani 1 1 d . . . . .
Cl15 Cl 1.3789(3) 0.63842(11) -0.1222(2) 0.0608(13) Uani 1 1 d . . . . .
Cl19 Cl 1.1727(3) 0.66390(12) -0.0006(2) 0.0642(13) Uani 1 1 d . . . . .
Cl20 Cl 0.9455(3) 0.67165(11) 0.0328(2) 0.0562(12) Uani 1 1 d . . . . .
Cl21 Cl 0.4740(7) 0.73664(16) -0.4098(3) 0.120(3) Uani 1 1 d . . . . .
Cl22 Cl 0.5504(7) 0.78917(13) -0.3407(3) 0.113(3) Uani 1 1 d . . . . .
Cl23 Cl 0.8986(10) 0.87311(16) -0.1618(7) 0.211(7) Uani 1 1 d . . . . .
Cl24 Cl 0.9805(10) 0.8327(4) -0.0431(8) 0.249(9) Uani 1 1 d D . . . .
N2 N 0.6246(9) 0.6060(3) 0.0759(5) 0.049(4) Uani 1 1 d . . . . .
H2 H 0.598974 0.595042 0.038022 0.058 Uiso 1 1 calc R U . . .
N1 N 0.7749(10) 0.6382(3) 0.0918(6) 0.045(4) Uani 1 1 d . . . . .
H1 H 0.820823 0.643235 0.056283 0.054 Uiso 1 1 calc R U . . .
N6 N 0.6441(10) 0.6182(3) 0.4559(6) 0.052(4) Uani 1 1 d . . . . .
H6 H 0.710420 0.612135 0.457567 0.062 Uiso 1 1 calc R U . . .
N5 N 0.5266(10) 0.6375(3) 0.5540(6) 0.051(4) Uani 1 1 d . . . . .
H5 H 0.542778 0.641555 0.602804 0.061 Uiso 1 1 calc R U . . .
N4 N 0.1868(8) 0.5926(3) 0.2870(6) 0.040(3) Uani 1 1 d . . . . .
H4 H 0.158263 0.587796 0.331436 0.048 Uiso 1 1 calc R U . . .
N3 N 0.1214(9) 0.5948(4) 0.1547(6) 0.054(4) Uani 1 1 d . . . . .
H3 H 0.055134 0.591442 0.140147 0.065 Uiso 1 1 calc R U . . .
N7 N 0.4000(10) 0.5151(4) 0.1630(7) 0.060(4) Uani 1 1 d . . . . .
H7 H 0.356607 0.530055 0.157868 0.072 Uiso 1 1 calc R U . . .
N8 N 0.5851(9) 0.5094(3) 0.1310(6) 0.049(4) Uani 1 1 d . . . . .
H8 H 0.630499 0.521244 0.109168 0.058 Uiso 1 1 calc R U . . .
N9 N 1.0403(10) 0.4577(2) 0.2712(5) 0.062(4) Uani 1 1 d D . . . .
H9A H 1.103065 0.460068 0.293709 0.074 Uiso 1 1 calc R U . . .
N10 N 0.9572(11) 0.4158(3) 0.2080(5) 0.078(5) Uani 1 1 d D . . . .
H10A H 0.977693 0.397862 0.199040 0.094 Uiso 1 1 calc R U . . .
N11 N 0.5243(17) 0.3377(3) 0.2628(9) 0.135(8) Uani 1 1 d D U . . .
H11 H 0.498727 0.320686 0.276550 0.162 Uiso 1 1 calc R U . . .
N12 N 0.4623(15) 0.3729(3) 0.1666(9) 0.109(6) Uani 1 1 d D U . . .
H12A H 0.411167 0.372664 0.130984 0.131 Uiso 1 1 calc R U . . .
N14 N 0.8764(7) 0.5688(3) -0.0692(5) 0.037(3) Uani 1 1 d . . . . .
H14 H 0.901696 0.579392 -0.030384 0.044 Uiso 1 1 calc R U . . .
N13 N 0.7244(7) 0.5373(3) -0.0852(5) 0.037(3) Uani 1 1 d . . . . .
H13A H 0.677322 0.532305 -0.050560 0.044 Uiso 1 1 calc R U . . .
N18 N 0.8568(10) 0.5571(3) -0.4483(6) 0.048(4) Uani 1 1 d . . . . .
H18A H 0.790081 0.562832 -0.450480 0.058 Uiso 1 1 calc R U . . .
N17 N 0.9711(10) 0.5369(3) -0.5469(6) 0.050(4) Uani 1 1 d . . . . .
H17A H 0.953234 0.532614 -0.595293 0.060 Uiso 1 1 calc R U . . .
N16 N 1.3111(9) 0.5822(4) -0.2767(5) 0.058(5) Uani 1 1 d . . . . .
H16A H 1.338469 0.587008 -0.321536 0.070 Uiso 1 1 calc R U . . .
N15 N 1.3818(8) 0.5789(3) -0.1485(6) 0.047(4) Uani 1 1 d . . . . .
H15 H 1.448150 0.581960 -0.133692 0.056 Uiso 1 1 calc R U . . .
N19 N 1.1037(9) 0.6594(4) -0.1531(7) 0.056(4) Uani 1 1 d . . . . .
H19A H 1.146507 0.644496 -0.145306 0.067 Uiso 1 1 calc R U . . .
N20 N 0.9138(10) 0.6632(3) -0.1228(6) 0.048(3) Uani 1 1 d . . . . .
H20 H 0.866838 0.651741 -0.101318 0.057 Uiso 1 1 calc R U . . .
N21 N 0.4594(10) 0.7162(3) -0.2622(7) 0.057(4) Uani 1 1 d . U . . .
H21 H 0.397064 0.713509 -0.285162 0.068 Uiso 1 1 calc R U . . .
N22 N 0.5388(10) 0.7591(3) -0.1986(7) 0.061(4) Uani 1 1 d . U . . .
H22 H 0.514688 0.776824 -0.191578 0.074 Uiso 1 1 calc R U . . .
N23 N 0.9724(11) 0.8347(3) -0.2627(6) 0.140(7) Uani 1 1 d D U . . .
H23A H 0.999272 0.851885 -0.273855 0.168 Uiso 1 1 calc R U . . .
N24 N 1.0429(12) 0.8008(3) -0.1656(8) 0.139(9) Uani 1 1 d D . . . .
H24A H 1.090427 0.799199 -0.127621 0.167 Uiso 1 1 calc R U . . .
C6 C 0.6118(11) 0.6329(4) 0.0555(7) 0.046(3) Uani 1 1 d . . . . .
C5 C 0.5301(10) 0.6411(4) 0.0237(7) 0.049(3) Uani 1 1 d . . . . .
H5A H 0.482483 0.629298 0.010313 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5202(12) 0.6673(4) 0.0120(8) 0.056(4) Uani 1 1 d . . . . .
H4A H 0.462879 0.673433 -0.007000 0.067 Uiso 1 1 calc R U . . .
C3 C 0.5893(13) 0.6844(5) 0.0267(9) 0.061(4) Uani 1 1 d . . . . .
H3A H 0.579364 0.702176 0.018700 0.073 Uiso 1 1 calc R U . . .
C2 C 0.6795(13) 0.6754(4) 0.0550(8) 0.053(4) Uani 1 1 d . . . . .
H2A H 0.730140 0.686793 0.063473 0.064 Uiso 1 1 calc R U . . .
C1 C 0.6869(12) 0.6487(4) 0.0690(7) 0.045(3) Uani 1 1 d . . . . .
C42 C 0.8143(12) 0.6486(3) 0.1590(7) 0.044(4) Uani 1 1 d . . . . .
H42A H 0.880513 0.643397 0.164550 0.053 Uiso 1 1 calc R U . . .
H42B H 0.811609 0.667540 0.158618 0.053 Uiso 1 1 calc R U . . .
C38 C 0.7895(11) 0.6190(4) 0.2568(7) 0.050(5) Uani 1 1 d . . . . .
H38 H 0.849599 0.612377 0.247303 0.060 Uiso 1 1 calc R U . . .
C39 C 0.7596(9) 0.6385(4) 0.2179(7) 0.047(5) Uani 1 1 d . . . . .
C40 C 0.6734(12) 0.6505(4) 0.2382(7) 0.050(4) Uani 1 1 d . . . . .
H40 H 0.651030 0.665387 0.215179 0.060 Uiso 1 1 calc R U . . .
C41 C 0.6253(11) 0.6404(4) 0.2899(7) 0.056(5) Uani 1 1 d . . . . .
H41 H 0.568451 0.648352 0.302174 0.067 Uiso 1 1 calc R U . . .
C36 C 0.6543(12) 0.6188(4) 0.3264(7) 0.050(5) Uani 1 1 d . . . . .
C37 C 0.7408(11) 0.6071(4) 0.3109(7) 0.053(5) Uani 1 1 d . . . . .
H37 H 0.764284 0.592565 0.334781 0.063 Uiso 1 1 calc R U . . .
C35 C 0.6017(12) 0.6093(4) 0.3890(7) 0.053(5) Uani 1 1 d . . . . .
H35A H 0.536226 0.615363 0.385615 0.064 Uiso 1 1 calc R U . . .
H35B H 0.600539 0.590318 0.388406 0.064 Uiso 1 1 calc R U . . .
C34 C 0.6454(13) 0.6458(4) 0.4673(8) 0.052(4) Uani 1 1 d . . . . .
C33 C 0.7063(13) 0.6624(4) 0.4336(9) 0.066(4) Uani 1 1 d . . . . .
H33 H 0.754572 0.655686 0.406247 0.079 Uiso 1 1 calc R U . . .
C32 C 0.6958(18) 0.6878(5) 0.4403(11) 0.077(6) Uani 1 1 d . . . . .
H32 H 0.732446 0.698978 0.413475 0.093 Uiso 1 1 calc R U . . .
C31 C 0.6347(19) 0.6978(5) 0.4843(11) 0.087(6) Uani 1 1 d . . . . .
H31 H 0.632143 0.715850 0.490339 0.104 Uiso 1 1 calc R U . . .
C30 C 0.5754(18) 0.6823(4) 0.5207(10) 0.074(6) Uani 1 1 d . . . . .
H30 H 0.533517 0.689308 0.552734 0.089 Uiso 1 1 calc R U . . .
C29 C 0.5788(13) 0.6571(4) 0.5095(7) 0.052(4) Uani 1 1 d . . . . .
C28 C 0.4294(14) 0.6403(5) 0.5463(8) 0.064(6) Uani 1 1 d . . . . .
H28A H 0.414070 0.658728 0.548827 0.077 Uiso 1 1 calc R U . . .
H28B H 0.399254 0.631679 0.585222 0.077 Uiso 1 1 calc R U . . .
C23 C 0.3260(13) 0.5924(4) 0.4202(7) 0.057(5) Uani 1 1 d . . . . .
H23 H 0.302627 0.575353 0.420150 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3608(11) 0.6040(5) 0.4797(7) 0.055(5) Uani 1 1 d . . . . .
H24 H 0.366238 0.594398 0.520861 0.066 Uiso 1 1 calc R U . . .
C25 C 0.3871(12) 0.6294(5) 0.4792(7) 0.054(5) Uani 1 1 d . . . . .
C26 C 0.3849(13) 0.6419(4) 0.4202(8) 0.059(5) Uani 1 1 d . . . . .
H26 H 0.406255 0.659097 0.419922 0.070 Uiso 1 1 calc R U . . .
C27 C 0.3540(11) 0.6315(5) 0.3602(9) 0.060(5) Uani 1 1 d . . . . .
H27 H 0.351527 0.641490 0.319505 0.072 Uiso 1 1 calc R U . . .
C22 C 0.3276(10) 0.6073(4) 0.3597(7) 0.050(5) Uani 1 1 d . . . . .
C21 C 0.2927(11) 0.5931(4) 0.2962(7) 0.051(5) Uani 1 1 d . . . . .
H21A H 0.315877 0.575269 0.298374 0.061 Uiso 1 1 calc R U . . .
H21B H 0.319941 0.601286 0.255465 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1451(6) 0.6170(2) 0.2628(4) 0.039(3) Uani 1 1 d G U . . .
C19 C 0.1398(8) 0.6382(2) 0.3055(4) 0.062(4) Uani 1 1 d G . . . .
H19 H 0.159642 0.636897 0.352053 0.075 Uiso 1 1 calc R U . . .
C18 C 0.1053(9) 0.6613(2) 0.2802(6) 0.082(6) Uani 1 1 d G . . . .
H18 H 0.101713 0.675787 0.309338 0.098 Uiso 1 1 calc R U . . .
C17 C 0.0762(9) 0.6632(2) 0.2121(6) 0.067(4) Uani 1 1 d G . . . .
H17 H 0.052719 0.678947 0.194737 0.080 Uiso 1 1 calc R U . . .
C16 C 0.0815(8) 0.6419(3) 0.1694(4) 0.060(4) Uani 1 1 d G . . . .
H16 H 0.061654 0.643216 0.122850 0.072 Uiso 1 1 calc R U . . .
C15 C 0.1160(7) 0.6188(2) 0.1947(4) 0.054(4) Uani 1 1 d G . . . .
C14 C 0.1708(10) 0.5986(5) 0.0887(7) 0.057(5) Uani 1 1 d . . . . .
H14A H 0.154038 0.584672 0.056358 0.068 Uiso 1 1 calc R U . . .
H14B H 0.152200 0.615136 0.067789 0.068 Uiso 1 1 calc R U . . .
C10 C 0.3262(11) 0.5778(5) 0.0906(7) 0.054(5) Uani 1 1 d . . . . .
H10 H 0.296782 0.562891 0.072597 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2729(9) 0.5984(4) 0.1032(6) 0.044(4) Uani 1 1 d . . . . .
C12 C 0.3223(11) 0.6210(4) 0.1303(7) 0.050(4) Uani 1 1 d . . . . .
H12 H 0.289203 0.636572 0.136356 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4150(12) 0.6198(4) 0.1467(7) 0.050(4) Uani 1 1 d . . . . .
H13 H 0.444591 0.634139 0.167781 0.060 Uiso 1 1 calc R U . . .
C8 C 0.4661(10) 0.5985(4) 0.1335(7) 0.050(4) Uani 1 1 d . . . . .
C9 C 0.4250(9) 0.5773(4) 0.1027(7) 0.043(4) Uani 1 1 d . . . . .
H9 H 0.461257 0.562847 0.090090 0.052 Uiso 1 1 calc R U . . .
C7 C 0.5733(9) 0.5990(4) 0.1413(7) 0.047(4) Uani 1 1 d . . . . .
H7A H 0.590807 0.611470 0.177435 0.056 Uiso 1 1 calc R U . . .
H7B H 0.594916 0.581881 0.156743 0.056 Uiso 1 1 calc R U . . .
C43 C 0.4676(12) 0.5213(4) 0.2131(8) 0.053(5) Uani 1 1 d . . . . .
C44 C 0.4435(13) 0.5333(5) 0.2781(9) 0.064(6) Uani 1 1 d . . . . .
H44 H 0.379574 0.535335 0.288867 0.077 Uiso 1 1 calc R U . . .
C45 C 0.5083(11) 0.5412(4) 0.3221(9) 0.056(5) Uani 1 1 d . . . . .
H45 H 0.489657 0.547386 0.365425 0.067 Uiso 1 1 calc R U . . .
C46 C 0.6084(14) 0.5408(5) 0.3065(10) 0.069(6) Uani 1 1 d . . . . .
H46 H 0.655530 0.546276 0.338155 0.082 Uiso 1 1 calc R U . . .
C47 C 0.6276(11) 0.5321(3) 0.2432(7) 0.047(4) Uani 1 1 d . . . . .
H47 H 0.690153 0.533988 0.228623 0.056 Uiso 1 1 calc R U . . .
C48 C 0.5642(12) 0.5205(4) 0.1966(8) 0.053(5) Uani 1 1 d . . . . .
C49 C 0.6300(12) 0.4848(3) 0.1342(10) 0.050(4) Uani 1 1 d . . . . .
H49A H 0.641564 0.479082 0.086883 0.060 Uiso 1 1 calc R U . . .
H49B H 0.586223 0.472451 0.154668 0.060 Uiso 1 1 calc R U . . .
C51 C 0.8002(12) 0.4919(4) 0.1420(9) 0.056(5) Uani 1 1 d . . . . .
H51 H 0.797581 0.497257 0.095630 0.067 Uiso 1 1 calc R U . . .
C50 C 0.7213(11) 0.4838(3) 0.1743(8) 0.045(4) Uani 1 1 d . . . . .
C55 C 0.7251(12) 0.4751(3) 0.2395(9) 0.050(4) Uani 1 1 d . . . . .
H55 H 0.669504 0.469883 0.261227 0.059 Uiso 1 1 calc R U . . .
C54 C 0.8112(15) 0.4739(4) 0.2752(10) 0.061(5) Uani 1 1 d . . . . .
H54 H 0.813389 0.467546 0.320695 0.073 Uiso 1 1 calc R U . . .
C53 C 0.8937(12) 0.4820(4) 0.2448(8) 0.051(4) Uani 1 1 d . . . . .
C52 C 0.8853(11) 0.4919(4) 0.1794(8) 0.056(5) Uani 1 1 d . . . . .
H52 H 0.939034 0.499059 0.158970 0.068 Uiso 1 1 calc R U . . .
C56 C 0.9886(13) 0.4820(3) 0.2823(9) 0.053(4) Uani 1 1 d D . . . .
H56A H 1.026360 0.496599 0.265733 0.064 Uiso 1 1 calc R U . . .
H56B H 0.979118 0.484473 0.331853 0.064 Uiso 1 1 calc R U . . .
C57 C 1.0578(8) 0.4547(2) 0.1975(4) 0.058(4) Uani 1 1 d DG . . . .
C58 C 1.1146(8) 0.4706(2) 0.1595(6) 0.064(4) Uani 1 1 d G . . . .
H58 H 1.143099 0.485169 0.180361 0.077 Uiso 1 1 calc R U . . .
C59 C 1.1296(9) 0.4653(3) 0.0909(6) 0.076(5) Uani 1 1 d G . . . .
H59 H 1.168361 0.476224 0.064928 0.091 Uiso 1 1 calc R U . . .
C60 C 1.0879(10) 0.4440(3) 0.0604(4) 0.077(5) Uani 1 1 d G . . . .
H60 H 1.098111 0.440396 0.013536 0.093 Uiso 1 1 calc R U . . .
C61 C 1.0311(9) 0.4281(2) 0.0984(6) 0.085(6) Uani 1 1 d G . . . .
H61 H 1.002598 0.413511 0.077576 0.102 Uiso 1 1 calc R U . . .
C62 C 1.0161(8) 0.4334(2) 0.1670(5) 0.039(3) Uani 1 1 d DG U . . .
C63 C 0.8577(12) 0.4187(4) 0.1817(10) 0.064(5) Uani 1 1 d D . . . .
H63A H 0.854612 0.416573 0.131439 0.076 Uiso 1 1 calc R U . . .
H63B H 0.833030 0.435853 0.193326 0.076 Uiso 1 1 calc R U . . .
C65 C 0.803(2) 0.3717(4) 0.2013(14) 0.105(7) Uani 1 1 d . U . . .
H65 H 0.851098 0.365971 0.172117 0.125 Uiso 1 1 calc R U . . .
C64 C 0.7994(19) 0.3971(4) 0.2177(12) 0.093(6) Uani 1 1 d . U . . .
C69 C 0.733(2) 0.4029(4) 0.2664(13) 0.101(7) Uani 1 1 d . U . . .
H69 H 0.723947 0.420482 0.277027 0.121 Uiso 1 1 calc R U . . .
C68 C 0.685(2) 0.3869(4) 0.2973(13) 0.107(7) Uani 1 1 d . U . . .
H68 H 0.653034 0.392455 0.336788 0.128 Uiso 1 1 calc R U . . .
C67 C 0.675(2) 0.3608(4) 0.2774(15) 0.115(7) Uani 1 1 d . U . . .
C66 C 0.742(2) 0.3548(4) 0.2248(15) 0.121(8) Uani 1 1 d . U . . .
H66 H 0.742821 0.337928 0.206532 0.145 Uiso 1 1 calc R U . . .
C70 C 0.610(2) 0.3432(5) 0.3056(17) 0.153(11) Uani 1 1 d D U . . .
H70A H 0.590393 0.349984 0.350373 0.184 Uiso 1 1 calc R U . . .
H70B H 0.643252 0.326843 0.314425 0.184 Uiso 1 1 calc R U . . .
C71 C 0.4599(15) 0.3587(4) 0.2887(13) 0.141(7) Uani 1 1 d DG U . . .
C72 C 0.4215(18) 0.3592(5) 0.3534(11) 0.169(9) Uani 1 1 d G U . . .
H72 H 0.449317 0.349503 0.389582 0.203 Uiso 1 1 calc R U . . .
C73 C 0.342(2) 0.3738(5) 0.3652(10) 0.176(10) Uani 1 1 d G U . . .
H73 H 0.315947 0.374118 0.409374 0.211 Uiso 1 1 calc R U . . .
C74 C 0.3015(15) 0.3879(4) 0.3122(14) 0.170(10) Uani 1 1 d G U . . .
H74 H 0.247326 0.397933 0.320260 0.204 Uiso 1 1 calc R U . . .
C75 C 0.3399(14) 0.3875(4) 0.2475(11) 0.157(9) Uani 1 1 d G U . . .
H75 H 0.312075 0.397135 0.211352 0.188 Uiso 1 1 calc R U . . .
C76 C 0.4192(17) 0.3728(4) 0.2358(9) 0.135(7) Uani 1 1 d DG U . . .
C77 C 0.524(2) 0.3960(5) 0.1537(15) 0.114(8) Uani 1 1 d D U . . .
H77A H 0.578870 0.394984 0.185707 0.136 Uiso 1 1 calc R U . . .
H77B H 0.548608 0.394535 0.106792 0.136 Uiso 1 1 calc R U . . .
C83 C 0.4906(14) 0.4328(4) 0.2224(12) 0.079(4) Uani 1 1 d . U . . .
H83 H 0.525429 0.425372 0.259275 0.095 Uiso 1 1 calc R U . . .
C78 C 0.4837(14) 0.4206(3) 0.1606(12) 0.077(4) Uani 1 1 d . U . . .
C79 C 0.4328(14) 0.4306(4) 0.1048(12) 0.085(5) Uani 1 1 d . U . . .
H79 H 0.430000 0.421787 0.062270 0.102 Uiso 1 1 calc R U . . .
C80 C 0.3860(12) 0.4541(4) 0.1134(10) 0.069(4) Uani 1 1 d . U . . .
H80 H 0.350792 0.461176 0.076253 0.083 Uiso 1 1 calc R U . . .
C81 C 0.3910(12) 0.4676(4) 0.1779(10) 0.067(4) Uani 1 1 d . U . . .
C82 C 0.4439(12) 0.4573(4) 0.2307(9) 0.064(4) Uani 1 1 d . U . . .
H82 H 0.449904 0.466245 0.272846 0.076 Uiso 1 1 calc R U . . .
C84 C 0.3421(10) 0.4917(5) 0.1826(10) 0.063(4) Uani 1 1 d . U . . .
H84A H 0.320890 0.493921 0.230134 0.075 Uiso 1 1 calc R U . . .
H84B H 0.285762 0.490994 0.152442 0.075 Uiso 1 1 calc R U . . .
C90 C 0.8897(11) 0.5418(4) -0.0510(7) 0.042(4) Uani 1 1 d . . . . .
C89 C 0.9695(13) 0.5314(4) -0.0177(8) 0.059(5) Uani 1 1 d . . . . .
H89 H 1.019531 0.542432 -0.004735 0.071 Uiso 1 1 calc R U . . .
C88 C 0.9763(13) 0.5068(4) -0.0042(8) 0.053(4) Uani 1 1 d . . . . .
H88 H 1.031657 0.500041 0.016340 0.064 Uiso 1 1 calc R U . . .
C87 C 0.9014(14) 0.4907(4) -0.0204(9) 0.061(5) Uani 1 1 d . . . . .
H87 H 0.905570 0.472950 -0.010512 0.073 Uiso 1 1 calc R U . . .
C86 C 0.8233(13) 0.5002(5) -0.0499(8) 0.060(5) Uani 1 1 d . . . . .
H86 H 0.773727 0.488865 -0.061774 0.071 Uiso 1 1 calc R U . . .
C85 C 0.8139(10) 0.5248(4) -0.0627(7) 0.046(4) Uani 1 1 d . . . . .
C126 C 0.6888(10) 0.5266(4) -0.1519(7) 0.051(5) Uani 1 1 d . . . . .
H12B H 0.623091 0.531980 -0.159292 0.061 Uiso 1 1 calc R U . . .
H12C H 0.690038 0.507645 -0.149591 0.061 Uiso 1 1 calc R U . . .
C124 C 0.8264(11) 0.5254(4) -0.2294(7) 0.044(4) Uani 1 1 d . . . . .
H124 H 0.850259 0.511290 -0.203908 0.053 Uiso 1 1 calc R U . . .
C123 C 0.7452(12) 0.5352(3) -0.2116(7) 0.044(4) Uani 1 1 d . . . . .
C122 C 0.7087(12) 0.5578(4) -0.2490(7) 0.044(4) Uani 1 1 d . . . . .
H122 H 0.652837 0.566216 -0.236380 0.053 Uiso 1 1 calc R U . . .
C121 C 0.7618(12) 0.5659(4) -0.3041(7) 0.048(4) Uani 1 1 d . . . . .
H121 H 0.737403 0.579420 -0.331839 0.057 Uiso 1 1 calc R U . . .
C120 C 0.8460(12) 0.5559(3) -0.3206(7) 0.047(4) Uani 1 1 d . . . . .
C125 C 0.8793(12) 0.5347(3) -0.2835(7) 0.046(4) Uani 1 1 d . . . . .
H125 H 0.936718 0.526779 -0.294757 0.055 Uiso 1 1 calc R U . . .
C119 C 0.8973(10) 0.5651(4) -0.3808(6) 0.044(4) Uani 1 1 d . . . . .
H11A H 0.962373 0.558739 -0.377250 0.053 Uiso 1 1 calc R U . . .
H11B H 0.899624 0.584038 -0.379212 0.053 Uiso 1 1 calc R U . . .
C118 C 0.8588(13) 0.5290(4) -0.4597(8) 0.052(3) Uani 1 1 d . . . . .
C117 C 0.8021(15) 0.5116(4) -0.4256(7) 0.062(4) Uani 1 1 d . . . . .
H117 H 0.757529 0.518453 -0.395250 0.074 Uiso 1 1 calc R U . . .
C116 C 0.8051(18) 0.4865(5) -0.4319(10) 0.075(5) Uani 1 1 d . . . . .
H116 H 0.762408 0.475855 -0.408499 0.091 Uiso 1 1 calc R U . . .
C115 C 0.8747(16) 0.4756(5) -0.4751(11) 0.073(5) Uani 1 1 d . . . . .
H115 H 0.885096 0.457684 -0.477417 0.088 Uiso 1 1 calc R U . . .
C114 C 0.9258(14) 0.4929(4) -0.5133(9) 0.064(4) Uani 1 1 d . . . . .
H114 H 0.968620 0.486607 -0.545879 0.077 Uiso 1 1 calc R U . . .
C113 C 0.9144(12) 0.5214(4) -0.5040(7) 0.054(3) Uani 1 1 d . . . . .
C112 C 1.0800(11) 0.5333(4) -0.5396(7) 0.052(4) Uani 1 1 d . . . . .
H11C H 1.095834 0.514817 -0.539545 0.062 Uiso 1 1 calc R U . . .
H11D H 1.111316 0.541493 -0.578614 0.062 Uiso 1 1 calc R U . . .
C110 C 1.1149(12) 0.5304(4) -0.4122(8) 0.054(5) Uani 1 1 d . . . . .
H110 H 1.098460 0.512778 -0.411610 0.064 Uiso 1 1 calc R U . . .
C109 C 1.1122(13) 0.5452(5) -0.4749(9) 0.062(6) Uani 1 1 d . . . . .
C108 C 1.1436(13) 0.5716(4) -0.4721(8) 0.056(5) Uani 1 1 d . . . . .
H108 H 1.145759 0.581330 -0.513193 0.067 Uiso 1 1 calc R U . . .
C107 C 1.1706(11) 0.5831(4) -0.4102(8) 0.054(5) Uani 1 1 d . . . . .
H107 H 1.186619 0.600733 -0.409085 0.065 Uiso 1 1 calc R U . . .
C106 C 1.1742(11) 0.5693(4) -0.3524(7) 0.056(5) Uani 1 1 d . . . . .
C111 C 1.1431(10) 0.5434(4) -0.3524(8) 0.056(5) Uani 1 1 d . . . . .
H111 H 1.141345 0.534490 -0.310004 0.067 Uiso 1 1 calc R U . . .
C105 C 1.2065(11) 0.5810(5) -0.2860(8) 0.061(6) Uani 1 1 d . . . . .
H10B H 1.180481 0.570880 -0.247921 0.073 Uiso 1 1 calc R U . . .
H10C H 1.180959 0.598549 -0.282935 0.073 Uiso 1 1 calc R U . . .
C104 C 1.3582(8) 0.5553(3) -0.2517(6) 0.039(3) Uani 1 1 d . . . . .
C103 C 1.3562(10) 0.5368(4) -0.2962(8) 0.059(4) Uani 1 1 d . . . . .
H103 H 1.332926 0.538682 -0.341809 0.070 Uiso 1 1 calc R U . . .
C102 C 1.3917(12) 0.5139(4) -0.2703(9) 0.068(4) Uani 1 1 d . . . . .
H102 H 1.393800 0.498902 -0.297842 0.082 Uiso 1 1 calc R U . . .
C101 C 1.4250(12) 0.5136(4) -0.2004(9) 0.066(4) Uani 1 1 d . . . . .
H101 H 1.450646 0.498095 -0.182601 0.079 Uiso 1 1 calc R U . . .
C100 C 1.4217(11) 0.5330(4) -0.1614(9) 0.059(4) Uani 1 1 d . . . . .
H100 H 1.442353 0.532047 -0.115010 0.071 Uiso 1 1 calc R U . . .
C99 C 1.3845(9) 0.5571(3) -0.1907(7) 0.050(4) Uani 1 1 d . . . . .
C98 C 1.3273(11) 0.5756(5) -0.0814(7) 0.059(5) Uani 1 1 d . . . . .
H98A H 1.345729 0.559290 -0.059094 0.070 Uiso 1 1 calc R U . . .
H98B H 1.343496 0.589786 -0.049643 0.070 Uiso 1 1 calc R U . . .
C96 C 1.1817(9) 0.5539(4) -0.1213(7) 0.052(5) Uani 1 1 d . . . . .
H96 H 1.218002 0.538857 -0.127247 0.063 Uiso 1 1 calc R U . . .
C95 C 1.2210(11) 0.5756(4) -0.0960(6) 0.047(4) Uani 1 1 d . . . . .
C94 C 1.1708(11) 0.5977(4) -0.0827(6) 0.047(4) Uani 1 1 d . . . . .
H94 H 1.201323 0.612690 -0.066248 0.056 Uiso 1 1 calc R U . . .
C93 C 1.0783(13) 0.5973(5) -0.0936(8) 0.057(5) Uani 1 1 d . . . . .
H93 H 1.043063 0.612026 -0.081464 0.068 Uiso 1 1 calc R U . . .
C92 C 1.0295(10) 0.5756(4) -0.1230(6) 0.043(4) Uani 1 1 d . . . . .
C97 C 1.0844(10) 0.5542(4) -0.1390(7) 0.052(5) Uani 1 1 d . . . . .
H97 H 1.056798 0.539903 -0.161563 0.062 Uiso 1 1 calc R U . . .
C91 C 0.9281(10) 0.5768(4) -0.1342(7) 0.042(4) Uani 1 1 d . . . . .
H91A H 0.909824 0.565271 -0.172360 0.051 Uiso 1 1 calc R U . . .
H91B H 0.909888 0.594478 -0.147053 0.051 Uiso 1 1 calc R U . . .
C127 C 1.0303(12) 0.6504(4) -0.2052(9) 0.051(4) Uani 1 1 d . . . . .
C128 C 1.0578(12) 0.6424(4) -0.2672(9) 0.061(5) Uani 1 1 d . . . . .
H128 H 1.121417 0.643358 -0.279942 0.073 Uiso 1 1 calc R U . . .
C129 C 0.9884(15) 0.6327(5) -0.3126(10) 0.080(7) Uani 1 1 d . . . . .
H129 H 1.006164 0.626007 -0.355519 0.096 Uiso 1 1 calc R U . . .
C130 C 0.9008(12) 0.6328(4) -0.2967(8) 0.053(5) Uani 1 1 d . . . . .
H130 H 0.855730 0.625650 -0.327471 0.064 Uiso 1 1 calc R U . . .
C131 C 0.8718(12) 0.6435(3) -0.2341(8) 0.056(5) Uani 1 1 d . . . . .
H131 H 0.807636 0.644489 -0.222981 0.067 Uiso 1 1 calc R U . . .
C132 C 0.9416(11) 0.6524(3) -0.1895(8) 0.044(4) Uani 1 1 d . . . . .
C133 C 0.8738(11) 0.6899(4) -0.1307(8) 0.059(5) Uani 1 1 d . . . . .
H13B H 0.869660 0.697607 -0.084612 0.070 Uiso 1 1 calc R U . . .
H13C H 0.918391 0.700317 -0.156889 0.070 Uiso 1 1 calc R U . . .
C139 C 0.7685(13) 0.6996(4) -0.2361(9) 0.059(5) Uani 1 1 d . . . . .
H139 H 0.822138 0.704722 -0.260379 0.071 Uiso 1 1 calc R U . . .
C134 C 0.7797(12) 0.6919(3) -0.1652(7) 0.047(4) Uani 1 1 d . . . . .
C135 C 0.6987(12) 0.6830(4) -0.1332(8) 0.055(5) Uani 1 1 d . . . . .
H135 H 0.702825 0.676702 -0.087680 0.066 Uiso 1 1 calc R U . . .
C136 C 0.6131(11) 0.6832(3) -0.1674(8) 0.049(4) Uani 1 1 d . . . . .
H136 H 0.558671 0.677682 -0.144686 0.059 Uiso 1 1 calc R U . . .
C137 C 0.6064(13) 0.6916(3) -0.2350(8) 0.051(4) Uani 1 1 d . . . . .
C138 C 0.6839(13) 0.6996(4) -0.2694(8) 0.056(5) Uani 1 1 d . . . . .
H138 H 0.678648 0.705050 -0.315646 0.067 Uiso 1 1 calc R U . . .
C140 C 0.5126(14) 0.6925(4) -0.2732(10) 0.062(5) Uani 1 1 d . . . . .
H14C H 0.523670 0.690647 -0.322815 0.075 Uiso 1 1 calc R U . . .
H14D H 0.474429 0.677769 -0.258740 0.075 Uiso 1 1 calc R U . . .
C141 C 0.4404(12) 0.7216(3) -0.1904(9) 0.063(4) Uani 1 1 d . U . . .
C142 C 0.3832(11) 0.7065(4) -0.1492(11) 0.075(5) Uani 1 1 d . U . . .
H142 H 0.353839 0.691919 -0.169362 0.090 Uiso 1 1 calc R U . . .
C143 C 0.3688(12) 0.7110(5) -0.0876(11) 0.077(5) Uani 1 1 d . U . . .
H143 H 0.325394 0.700279 -0.065034 0.092 Uiso 1 1 calc R U . . .
C144 C 0.4076(13) 0.7287(5) -0.0529(10) 0.077(5) Uani 1 1 d . U . . .
H144 H 0.399055 0.730360 -0.005022 0.092 Uiso 1 1 calc R U . . .
C145 C 0.4658(12) 0.7464(4) -0.0903(10) 0.069(4) Uani 1 1 d . U . . .
H145 H 0.494529 0.760355 -0.067029 0.083 Uiso 1 1 calc R U . . .
C146 C 0.4810(9) 0.7429(3) -0.1649(8) 0.041(3) Uani 1 1 d . U . . .
C147 C 0.6415(16) 0.7592(5) -0.1778(12) 0.084(6) Uani 1 1 d . U . . .
H14E H 0.645545 0.763850 -0.128691 0.100 Uiso 1 1 calc R U . . .
H14F H 0.664780 0.741433 -0.181743 0.100 Uiso 1 1 calc R U . . .
C152 C 0.8147(12) 0.7874(3) -0.2999(8) 0.102(6) Uani 1 1 d G U . . .
H152 H 0.851502 0.782884 -0.338030 0.122 Uiso 1 1 calc R U . . .
C151 C 0.8166(12) 0.8123(3) -0.2749(10) 0.114(6) Uani 1 1 d DG U . . .
C150 C 0.7628(13) 0.8189(2) -0.2192(10) 0.103(6) Uani 1 1 d G U . . .
H150 H 0.764010 0.835929 -0.202131 0.124 Uiso 1 1 calc R U . . .
C149 C 0.7072(11) 0.8005(3) -0.1885(8) 0.090(5) Uani 1 1 d G U . . .
H149 H 0.670436 0.805018 -0.150379 0.108 Uiso 1 1 calc R U . . .
C148 C 0.7054(11) 0.7756(3) -0.2135(8) 0.084(5) Uani 1 1 d G U . . .
C153 C 0.7592(12) 0.7690(3) -0.2692(9) 0.085(5) Uani 1 1 d G U . . .
H153 H 0.757927 0.751973 -0.286278 0.102 Uiso 1 1 calc R U . . .
C154 C 0.8825(14) 0.8344(5) -0.3035(14) 0.147(8) Uani 1 1 d D U . . .
H15A H 0.895471 0.831248 -0.352304 0.176 Uiso 1 1 calc R U . . .
H15B H 0.850951 0.851222 -0.299760 0.176 Uiso 1 1 calc R U . . .
C155 C 1.0502(12) 0.8160(3) -0.2837(11) 0.141(7) Uani 1 1 d DG U . . .
C156 C 1.0848(13) 0.8157(3) -0.3496(10) 0.146(8) Uani 1 1 d G U . . .
H156 H 1.058860 0.826790 -0.383618 0.175 Uiso 1 1 calc R U . . .
C157 C 1.1574(15) 0.7993(4) -0.3658(8) 0.163(9) Uani 1 1 d G U . . .
H157 H 1.181036 0.799057 -0.410864 0.195 Uiso 1 1 calc R U . . .
C158 C 1.1954(12) 0.7831(3) -0.3161(11) 0.154(9) Uani 1 1 d G U . . .
H158 H 1.244964 0.771817 -0.327159 0.185 Uiso 1 1 calc R U . . .
C159 C 1.1608(12) 0.7834(3) -0.2502(9) 0.136(7) Uani 1 1 d G U . . .
H159 H 1.186718 0.772309 -0.216208 0.163 Uiso 1 1 calc R U . . .
C160 C 1.0882(13) 0.7998(3) -0.2340(8) 0.133(7) Uani 1 1 d DG U . . .
C161 C 0.9672(16) 0.7805(5) -0.1594(17) 0.112(10) Uani 1 1 d D . . . .
H16B H 0.921440 0.782076 -0.197814 0.135 Uiso 1 1 calc R U . . .
H16C H 0.933663 0.782802 -0.115981 0.135 Uiso 1 1 calc R U . . .
C167 C 1.0135(10) 0.7385(3) -0.2213(7) 0.087(6) Uani 1 1 d G . . . .
H167 H 0.978502 0.744792 -0.259608 0.104 Uiso 1 1 calc R U . . .
C162 C 1.0172(11) 0.7526(3) -0.1609(9) 0.099(7) Uani 1 1 d G . . . .
C163 C 1.0684(11) 0.7434(3) -0.1048(7) 0.096(7) Uani 1 1 d G . . . .
H163 H 1.070917 0.752986 -0.063508 0.115 Uiso 1 1 calc R U . . .
C164 C 1.1158(10) 0.7202(3) -0.1092(6) 0.088(6) Uani 1 1 d G . . . .
H164 H 1.150723 0.713984 -0.070924 0.106 Uiso 1 1 calc R U . . .
C165 C 1.1120(10) 0.7062(3) -0.1697(7) 0.067(4) Uani 1 1 d G . . . .
C166 C 1.0609(11) 0.7154(3) -0.2257(6) 0.080(5) Uani 1 1 d G . . . .
H166 H 1.058309 0.705788 -0.267024 0.096 Uiso 1 1 calc R U . . .
C168 C 1.1640(13) 0.6810(5) -0.1739(9) 0.068(5) Uani 1 1 d . . . . .
H16D H 1.184592 0.678232 -0.221403 0.081 Uiso 1 1 calc R U . . .
H16E H 1.220312 0.681609 -0.143720 0.081 Uiso 1 1 calc R U . . .
C1A C 0.5683(19) 0.4972(6) 0.6358(14) 0.075(6) Uani 0.681(13) 1 d . . P . .
H1A H 0.623056 0.496669 0.664048 0.090 Uiso 0.681(13) 1 calc R U P . .
C2A C 0.512(2) 0.4773(6) 0.6213(15) 0.079(6) Uani 0.681(13) 1 d . . P . .
C3A C 0.4400(14) 0.4871(4) 0.5744(10) 0.092(8) Uani 0.681(13) 1 d G . P . .
C8A C 0.4637(11) 0.5124(4) 0.5617(9) 0.076(6) Uani 0.681(13) 1 d G . P . .
C7A C 0.4105(12) 0.5269(3) 0.5156(8) 0.060(5) Uani 0.681(13) 1 d G . P . .
H7AA H 0.426710 0.544208 0.506847 0.072 Uiso 0.681(13) 1 calc R U P . .
C6A C 0.3337(12) 0.5159(4) 0.4822(8) 0.080(6) Uani 0.681(13) 1 d G . P . .
H6A H 0.297323 0.525816 0.450678 0.096 Uiso 0.681(13) 1 calc R U P . .
C5A C 0.3100(12) 0.4906(4) 0.4950(11) 0.103(9) Uani 0.681(13) 1 d G . P . .
H5AA H 0.257447 0.483121 0.472148 0.124 Uiso 0.681(13) 1 calc R U P . .
C4A C 0.3631(15) 0.4762(3) 0.5411(12) 0.107(10) Uani 0.681(13) 1 d G . P . .
H4AA H 0.346959 0.458818 0.549788 0.128 Uiso 0.681(13) 1 calc R U P . .
C9A C 0.512(3) 0.4491(8) 0.6617(19) 0.111(11) Uani 0.681(13) 1 d . . P . .
H9AA H 0.447113 0.444799 0.674652 0.133 Uiso 0.681(13) 1 calc R U P . .
H9AB H 0.534234 0.435540 0.630737 0.133 Uiso 0.681(13) 1 calc R U P . .
C10A C 0.573(2) 0.4502(5) 0.7246(16) 0.091(7) Uani 0.681(13) 1 d D . P . .
H10D H 0.558837 0.465943 0.751517 0.110 Uiso 0.681(13) 1 calc R U P . .
C12A C 0.729(3) 0.4564(7) 0.762(2) 0.105(9) Uani 0.681(13) 1 d . . P . .
C13A C 0.902(4) 0.4517(8) 0.771(4) 0.18(3) Uani 0.681(13) 1 d . . P . .
H13D H 0.906580 0.469799 0.786024 0.212 Uiso 0.681(13) 1 calc R U P . .
H13E H 0.950153 0.449297 0.736417 0.212 Uiso 0.681(13) 1 calc R U P . .
C14A C 0.937(4) 0.4353(8) 0.836(2) 0.225(17) Uani 0.681(13) 1 d G U P . .
C15A C 0.879(3) 0.4294(9) 0.890(3) 0.217(16) Uani 0.681(13) 1 d G U P . .
H15C H 0.822234 0.438534 0.895346 0.260 Uiso 0.681(13) 1 calc R U P . .
C16A C 0.905(3) 0.4102(9) 0.936(2) 0.216(16) Uani 0.681(13) 1 d G U P . .
H16F H 0.865134 0.406181 0.972675 0.259 Uiso 0.681(13) 1 calc R U P . .
C17A C 0.988(4) 0.3969(8) 0.927(2) 0.219(16) Uani 0.681(13) 1 d G U P . .
H17B H 1.005026 0.383759 0.958829 0.263 Uiso 0.681(13) 1 calc R U P . .
C18A C 1.045(3) 0.4028(9) 0.873(3) 0.223(17) Uani 0.681(13) 1 d G U P . .
H18B H 1.102019 0.393690 0.867652 0.268 Uiso 0.681(13) 1 calc R U P . .
C19A C 1.020(3) 0.4220(10) 0.827(2) 0.229(17) Uani 0.681(13) 1 d G U P . .
H19B H 1.059121 0.426043 0.790322 0.275 Uiso 0.681(13) 1 calc R U P . .
C11A C 0.543(6) 0.4263(9) 0.764(5) 0.28(3) Uani 0.681(13) 1 d D U P . .
N1A N 0.5332(16) 0.5187(5) 0.6031(11) 0.074(5) Uani 0.681(13) 1 d . . P . .
H1AA H 0.554412 0.534327 0.609220 0.089 Uiso 0.681(13) 1 calc R U P . .
N2A N 0.671(2) 0.4502(5) 0.7063(12) 0.096(7) Uani 0.681(13) 1 d D . P . .
H2AA H 0.691358 0.446809 0.665148 0.115 Uiso 0.681(13) 1 calc R U P . .
O3A O 0.7121(17) 0.4626(4) 0.8128(13) 0.105(7) Uani 0.681(13) 1 d D . P . .
O4A O 0.818(2) 0.4500(5) 0.7362(15) 0.128(8) Uani 0.681(13) 1 d D . P . .
O1A O 0.591(4) 0.4061(6) 0.755(3) 0.27(2) Uani 0.681(13) 1 d D U P . .
O2A O 0.467(4) 0.4321(11) 0.803(3) 0.29(3) Uani 0.681(13) 1 d D U P . .
C1B C -0.080(2) 0.6785(8) 0.3692(19) 0.136(11) Uani 0.597(17) 1 d D U P A 1
H1B H -0.123959 0.678916 0.332416 0.163 Uiso 0.597(17) 1 calc R U P A 1
C2B C -0.039(2) 0.7003(7) 0.4025(18) 0.149(11) Uani 0.597(17) 1 d D U P A 1
C3B C 0.025(2) 0.6894(8) 0.4501(16) 0.155(11) Uani 0.597(17) 1 d DG U P A 1
C8B C 0.0269(19) 0.6628(8) 0.4486(14) 0.138(11) Uani 0.597(17) 1 d DG U P A 1
C7B C 0.085(2) 0.6494(5) 0.4938(19) 0.131(11) Uani 0.597(17) 1 d G U P A 1
H7BA H 0.086356 0.631230 0.492807 0.157 Uiso 0.597(17) 1 calc R U P A 1
C6B C 0.142(2) 0.6627(8) 0.5404(16) 0.161(13) Uani 0.597(17) 1 d G U P A 1
H6B H 0.181481 0.653535 0.571234 0.193 Uiso 0.597(17) 1 calc R U P A 1
C5B C 0.140(2) 0.6893(8) 0.5418(18) 0.182(13) Uani 0.597(17) 1 d G U P A 1
H5B H 0.178561 0.698361 0.573640 0.218 Uiso 0.597(17) 1 calc R U P A 1
C4B C 0.082(3) 0.7027(6) 0.497(2) 0.181(13) Uani 0.597(17) 1 d G U P A 1
H4B H 0.080516 0.720882 0.497619 0.217 Uiso 0.597(17) 1 calc R U P A 1
C9B C -0.063(4) 0.7279(7) 0.386(3) 0.168(18) Uani 0.597(17) 1 d D U P A 1
N1B N -0.043(2) 0.6569(7) 0.3999(16) 0.133(10) Uani 0.597(17) 1 d D U P A 1
H1BA H -0.061483 0.641189 0.390074 0.160 Uiso 0.597(17) 1 calc R U P A 1
C1C C 0.718(5) 0.8665(8) -0.010(2) 0.226(17) Uani 0.596(15) 1 d D U P . .
H1CA H 0.658054 0.869839 0.013181 0.272 Uiso 0.596(15) 1 calc R U P . .
H1CB H 0.761457 0.880342 0.004698 0.272 Uiso 0.596(15) 1 calc R U P . .
C4C C 0.715(3) 0.7932(7) -0.0042(17) 0.229(16) Uani 0.596(15) 1 d D U P . .
C5C C 0.797(2) 0.7528(6) 0.0233(19) 0.25(3) Uani 0.596(15) 1 d D U P . .
C6C C 0.896(2) 0.7439(7) 0.045(2) 0.20(2) Uani 0.596(15) 1 d D U P . .
H6CA H 0.933582 0.758752 0.059625 0.295 Uiso 0.596(15) 1 calc R U P . .
H6CB H 0.925893 0.735354 0.006896 0.295 Uiso 0.596(15) 1 calc R U P . .
H6CC H 0.891640 0.731878 0.083746 0.295 Uiso 0.596(15) 1 calc R U P . .
C7C C 0.769(3) 0.7376(6) -0.0389(16) 0.24(3) Uani 0.596(15) 1 d D U P . .
H7CA H 0.776088 0.719315 -0.029145 0.358 Uiso 0.596(15) 1 calc R U P . .
H7CB H 0.809180 0.742335 -0.077002 0.358 Uiso 0.596(15) 1 calc R U P . .
H7CC H 0.703848 0.741355 -0.051254 0.358 Uiso 0.596(15) 1 calc R U P . .
C8C C 0.729(3) 0.7474(8) 0.0814(19) 0.26(3) Uani 0.596(15) 1 d D U P . .
H8CA H 0.672656 0.758011 0.074959 0.384 Uiso 0.596(15) 1 calc R U P . .
H8CB H 0.758780 0.751564 0.125521 0.384 Uiso 0.596(15) 1 calc R U P . .
H8CC H 0.711130 0.729281 0.080696 0.384 Uiso 0.596(15) 1 calc R U P . .
N1C N 0.717(4) 0.8190(8) -0.013(3) 0.234(16) Uani 0.596(15) 1 d D U P . .
H1C H 0.683672 0.823354 -0.049104 0.280 Uiso 0.596(15) 1 calc R U P . .
O1C O 0.701(3) 0.8693(11) -0.083(2) 0.173(17) Uani 0.596(15) 1 d D U P . .
O4C O 0.639(3) 0.7815(8) -0.009(2) 0.224(17) Uani 0.596(15) 1 d D U P . .
O5C O 0.796(2) 0.7802(6) 0.009(2) 0.231(17) Uani 0.596(15) 1 d D U P . .
N2S N 0.6580(10) 0.6407(3) 0.6703(6) 0.053(4) Uani 1 1 d D . . . .
C3S C 0.6295(11) 0.6314(3) 0.7184(7) 0.048(4) Uani 1 1 d D . . . .
C4S C 0.5918(11) 0.6202(4) 0.7802(7) 0.049(4) Uani 1 1 d D . . . .
H4SA H 0.552221 0.605525 0.768056 0.074 Uiso 1 1 calc R U . . .
H4SB H 0.554581 0.633087 0.803941 0.074 Uiso 1 1 calc R U . . .
H4SC H 0.643314 0.614526 0.810343 0.074 Uiso 1 1 calc R U . . .
N1S N 0.8415(12) 0.5349(4) 0.3352(7) 0.064(5) Uani 1 1 d . . . . .
C1S C 0.8718(12) 0.5440(4) 0.2879(8) 0.053(5) Uani 1 1 d . . . . .
C2S C 0.9086(13) 0.5563(5) 0.2255(7) 0.061(6) Uani 1 1 d . . . . .
H2SA H 0.856825 0.559771 0.193237 0.091 Uiso 1 1 calc R U . . .
H2SB H 0.953390 0.544717 0.204037 0.091 Uiso 1 1 calc R U . . .
H2SC H 0.939775 0.572355 0.237878 0.091 Uiso 1 1 calc R U . . .
N3S N 0.626(4) 0.4475(6) 0.393(2) 0.27(3) Uani 1 1 d D . . . .
C5S C 0.6306(18) 0.4678(5) 0.4153(11) 0.101(8) Uani 1 1 d D . . . .
C6S C 0.6374(18) 0.4946(4) 0.4353(14) 0.111(9) Uani 1 1 d D . . . .
H6SA H 0.674290 0.503972 0.401741 0.166 Uiso 1 1 calc R U . . .
H6SB H 0.667943 0.495883 0.480463 0.166 Uiso 1 1 calc R U . . .
H6SC H 0.574666 0.502046 0.437048 0.166 Uiso 1 1 calc R U . . .
N7S N 0.872(3) 0.7268(5) 0.6137(16) 0.179(14) Uani 1 1 d D U . . .
C13S C 0.879(3) 0.7051(5) 0.6041(16) 0.189(14) Uani 1 1 d D U . . .
C14S C 0.859(3) 0.6785(5) 0.5846(17) 0.176(15) Uani 1 1 d D U . . .
H14G H 0.882785 0.675175 0.538858 0.264 Uiso 1 1 calc R U . . .
H14H H 0.790976 0.675660 0.584183 0.264 Uiso 1 1 calc R U . . .
H14I H 0.888777 0.666867 0.617616 0.264 Uiso 1 1 calc R U . . .
N6S N 0.0809(18) 0.4955(4) -0.2358(14) 0.104(9) Uani 0.75(3) 1 d D . P B 1
C11S C 0.119(3) 0.4861(5) -0.1906(16) 0.106(11) Uani 0.75(3) 1 d D . P B 1
C12S C 0.171(4) 0.4747(9) -0.133(2) 0.148(19) Uani 0.75(3) 1 d D . P B 1
H12D H 0.237019 0.478878 -0.136726 0.221 Uiso 0.75(3) 1 calc R U P B 1
H12E H 0.162363 0.456093 -0.134038 0.221 Uiso 0.75(3) 1 calc R U P B 1
H12F H 0.146823 0.481595 -0.090252 0.221 Uiso 0.75(3) 1 calc R U P B 1
N8S N 0.772(3) 0.7528(5) 0.4212(18) 0.119(14) Uani 0.5 1 d D U P . .
C15S C 0.734(4) 0.7618(7) 0.466(2) 0.14(2) Uani 0.5 1 d D . P . .
C16S C 0.703(3) 0.7723(7) 0.5313(18) 0.084(11) Uani 0.5 1 d D . P . .
H16G H 0.645521 0.782171 0.523749 0.127 Uiso 0.5 1 calc R U P . .
H16H H 0.751799 0.783439 0.550523 0.127 Uiso 0.5 1 calc R U P . .
H16I H 0.690982 0.758214 0.563204 0.127 Uiso 0.5 1 calc R U P . .
N9S N 0.273(3) 0.7179(10) 0.682(2) 0.086(11) Uani 0.403(17) 1 d D U P A 2
C17S C 0.249(4) 0.6994(13) 0.655(4) 0.16(2) Uani 0.403(17) 1 d D U P A 2
C18S C 0.186(6) 0.6798(13) 0.626(3) 0.19(3) Uani 0.403(17) 1 d D U P A 2
H18C H 0.120809 0.684717 0.634391 0.283 Uiso 0.403(17) 1 calc R U P A 2
H18D H 0.198867 0.663246 0.647800 0.283 Uiso 0.403(17) 1 calc R U P A 2
H18E H 0.194819 0.678341 0.576552 0.283 Uiso 0.403(17) 1 calc R U P A 2
N4S N 0.2310(14) 0.4613(4) 0.3292(12) 0.098(8) Uani 0.87(3) 1 d D . P . .
C7S C 0.2944(14) 0.4516(5) 0.3550(11) 0.101(9) Uani 0.87(3) 1 d D . P . .
C8S C 0.366(2) 0.4400(7) 0.3997(18) 0.144(15) Uani 0.87(3) 1 d D . P . .
H8SA H 0.414271 0.432154 0.371673 0.216 Uiso 0.87(3) 1 calc R U P . .
H8SB H 0.337455 0.426875 0.428307 0.216 Uiso 0.87(3) 1 calc R U P . .
H8SC H 0.394324 0.453279 0.428886 0.216 Uiso 0.87(3) 1 calc R U P . .
N10S N 1.221(4) 0.7532(9) 0.050(2) 0.071(18) Uani 0.255(19) 1 d D . P . .
C19S C 1.180(5) 0.7361(11) 0.072(3) 0.13(3) Uani 0.255(19) 1 d D . P . .
C20S C 1.109(5) 0.7183(13) 0.095(3) 0.08(2) Uani 0.255(19) 1 d D . P . .
H20A H 1.127902 0.700699 0.085865 0.123 Uiso 0.255(19) 1 calc R U P . .
H20B H 1.049454 0.721968 0.071319 0.123 Uiso 0.255(19) 1 calc R U P . .
H20C H 1.100733 0.720500 0.144714 0.123 Uiso 0.255(19) 1 calc R U P . .
N5S N 0.220(5) 0.468(2) -0.150(5) 0.13(3) Uani 0.25(3) 1 d D U P B 2
C9S C 0.273(4) 0.4576(18) -0.116(4) 0.12(3) Uani 0.25(3) 1 d D U P B 2
C10S C 0.361(5) 0.448(2) -0.085(5) 0.12(3) Uani 0.25(3) 1 d D U P B 2
H10E H 0.347679 0.437805 -0.045213 0.179 Uiso 0.25(3) 1 calc R U P B 2
H10F H 0.399754 0.463012 -0.071271 0.179 Uiso 0.25(3) 1 calc R U P B 2
H10G H 0.394608 0.438064 -0.118801 0.179 Uiso 0.25(3) 1 calc R U P B 2
O1W O 0.2060(15) 0.7999(7) -0.0751(15) 0.186(13) Uani 1 1 d . . . . .
O5W O 0.391(3) 0.7958(7) 0.499(2) 0.143(15) Uani 0.5 1 d . . P . .
O3W O 0.207(5) 0.3978(10) 0.519(3) 0.23(2) Uani 0.5 1 d . U P . .
O4W O 0.301(5) 0.7059(12) 0.466(4) 0.20(3) Uani 0.403(17) 1 d . U P . .
O2W O 0.687(3) 0.4273(6) 0.026(3) 0.26(3) Uani 0.75 1 d . . P . .
C2C C 0.757(2) 0.8414(9) 0.019(2) 0.224(17) Uani 0.596(15) 1 d D U P . .
H2C H 0.826423 0.841186 0.015164 0.269 Uiso 0.596(15) 1 calc R U P . .
O2C O 0.654(5) 0.8305(18) 0.131(4) 0.38(3) Uani 0.596(15) 1 d D U P . .
C3C C 0.731(8) 0.840(2) 0.096(2) 0.38(4) Uani 0.596(15) 1 d D U P . .
O3C O 0.806(6) 0.843(2) 0.141(5) 0.38(3) Uani 0.596(15) 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Cl2 2.318(5) . ?
Pd1 Cl1 2.302(4) . ?
Pd1 N2 2.022(13) . ?
Pd1 N1 2.063(16) . ?
Pd3 Cl6 2.301(6) . ?
Pd3 Cl5 2.315(4) . ?
Pd3 N6 2.033(14) . ?
Pd3 N5 2.056(16) . ?
Pd2 Cl4 2.305(5) . ?
Pd2 Cl3 2.293(5) . ?
Pd2 N4 2.064(13) . ?
Pd2 N3 2.024(17) . ?
Pd4 Cl7 2.309(5) . ?
Pd4 Cl8 2.287(4) . ?
Pd4 N7 2.080(14) . ?
Pd4 N8 2.037(13) . ?
Pd5 Cl9 2.289(6) . ?
Pd5 Cl10 2.306(7) . ?
Pd5 N9 2.010(10) . ?
Pd5 N10 2.035(10) . ?
Pd6 Cl11 2.296(11) . ?
Pd6 Cl12 2.352(11) . ?
Pd6 N11 1.949(18) . ?
Pd6 N12 2.050(15) . ?
Pd7 Cl14 2.326(5) . ?
Pd7 Cl13 2.311(4) . ?
Pd7 N14 2.026(11) . ?
Pd7 N13 2.021(15) . ?
Pd9 Cl18 2.302(5) . ?
Pd9 Cl17 2.308(4) . ?
Pd9 N18 2.038(12) . ?
Pd9 N17 2.059(16) . ?
Pd8 Cl16 2.296(5) . ?
Pd8 Cl15 2.284(5) . ?
Pd8 N16 2.028(15) . ?
Pd8 N15 2.036(15) . ?
Pd10 Cl19 2.306(5) . ?
Pd10 Cl20 2.303(4) . ?
Pd10 N19 2.071(13) . ?
Pd10 N20 2.065(15) . ?
Pd11 Cl21 2.279(7) . ?
Pd11 Cl22 2.293(7) . ?
Pd11 N21 2.032(14) . ?
Pd11 N22 2.096(15) . ?
Pd12 Cl23 2.324(12) . ?
Pd12 Cl24 2.324(17) . ?
Pd12 N23 1.971(12) . ?
Pd12 N24 1.982(12) . ?
N2 H2 1.0000 . ?
N2 C6 1.47(2) . ?
N2 C7 1.532(17) . ?
N1 H1 1.0000 . ?
N1 C1 1.44(2) . ?
N1 C42 1.519(18) . ?
N6 H6 1.0000 . ?
N6 C35 1.505(19) . ?
N6 C34 1.46(3) . ?
N5 H5 1.0000 . ?
N5 C29 1.55(2) . ?
N5 C28 1.40(2) . ?
N4 H4 1.0000 . ?
N4 C21 1.524(19) . ?
N4 C20 1.477(16) . ?
N3 H3 1.0000 . ?
N3 C15 1.480(19) . ?
N3 C14 1.496(18) . ?
N7 H7 1.0000 . ?
N7 C43 1.40(2) . ?
N7 C84 1.53(3) . ?
N8 H8 1.0000 . ?
N8 C48 1.45(2) . ?
N8 C49 1.43(2) . ?
N9 H9A 1.0000 . ?
N9 C56 1.489(12) . ?
N9 C57 1.475(10) . ?
N10 H10A 1.0000 . ?
N10 C62 1.489(11) . ?
N10 C63 1.512(13) . ?
N11 H11 1.0000 . ?
N11 C70 1.501(14) . ?
N11 C71 1.525(13) . ?
N12 H12A 1.0000 . ?
N12 C76 1.498(13) . ?
N12 C77 1.520(13) . ?
N14 H14 1.0000 . ?
N14 C90 1.47(2) . ?
N14 C91 1.541(16) . ?
N13 H13A 1.0000 . ?
N13 C85 1.50(2) . ?
N13 C126 1.498(19) . ?
N18 H18A 1.0000 . ?
N18 C119 1.491(18) . ?
N18 C118 1.49(3) . ?
N17 H17A 1.0000 . ?
N17 C113 1.43(2) . ?
N17 C112 1.57(2) . ?
N16 H16A 1.0000 . ?
N16 C105 1.51(2) . ?
N16 C104 1.63(2) . ?
N15 H15 1.0000 . ?
N15 C99 1.40(2) . ?
N15 C98 1.550(18) . ?
N19 H19A 1.0000 . ?
N19 C127 1.52(2) . ?
N19 C168 1.48(2) . ?
N20 H20 1.0000 . ?
N20 C132 1.48(2) . ?
N20 C133 1.51(3) . ?
N21 H21 1.0000 . ?
N21 C140 1.47(2) . ?
N21 C141 1.46(2) . ?
N22 H22 1.0000 . ?
N22 C146 1.363(19) . ?
N22 C147 1.52(3) . ?
N23 H23A 1.0000 . ?
N23 C154 1.499(14) . ?
N23 C155 1.544(12) . ?
N24 H24A 1.0000 . ?
N24 C160 1.499(12) . ?
N24 C161 1.520(13) . ?
C6 C5 1.38(2) . ?
C6 C1 1.38(2) . ?
C5 H5A 0.9500 . ?
C5 C4 1.39(3) . ?
C4 H4A 0.9500 . ?
C4 C3 1.36(3) . ?
C3 H3A 0.9500 . ?
C3 C2 1.47(3) . ?
C2 H2A 0.9500 . ?
C2 C1 1.43(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C39 1.50(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.34(3) . ?
C38 C37 1.42(2) . ?
C39 C40 1.45(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.34(2) . ?
C41 H41 0.9500 . ?
C41 C36 1.39(3) . ?
C36 C37 1.42(2) . ?
C36 C35 1.53(2) . ?
C37 H37 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34 C33 1.40(3) . ?
C34 C29 1.40(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.34(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.34(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.38(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.33(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C25 1.54(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.40(2) . ?
C23 C22 1.42(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.38(3) . ?
C25 C26 1.32(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.36(3) . ?
C27 H27 0.9500 . ?
C27 C22 1.32(3) . ?
C22 C21 1.52(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 C19 1.3900 . ?
C20 C15 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C11 1.483(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.34(3) . ?
C10 C9 1.43(2) . ?
C11 C12 1.47(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.36(2) . ?
C13 H13 0.9500 . ?
C13 C8 1.36(3) . ?
C8 C9 1.38(2) . ?
C8 C7 1.539(19) . ?
C9 H9 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C43 C44 1.46(2) . ?
C43 C48 1.43(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.32(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.47(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.35(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.41(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.51(2) . ?
C51 H51 0.9500 . ?
C51 C50 1.37(2) . ?
C51 C52 1.41(2) . ?
C50 C55 1.35(2) . ?
C55 H55 0.9500 . ?
C55 C54 1.41(3) . ?
C54 H54 0.9500 . ?
C54 C53 1.40(3) . ?
C53 C52 1.38(2) . ?
C53 C56 1.53(2) . ?
C52 H52 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.58(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.36(3) . ?
C65 C66 1.33(3) . ?
C64 C69 1.39(3) . ?
C69 H69 0.9500 . ?
C69 C68 1.25(3) . ?
C68 H68 0.9500 . ?
C68 C67 1.42(3) . ?
C67 C66 1.46(3) . ?
C67 C70 1.42(3) . ?
C66 H66 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.42(3) . ?
C83 H83 0.9500 . ?
C83 C78 1.37(3) . ?
C83 C82 1.45(3) . ?
C78 C79 1.40(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.41(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.45(2) . ?
C81 C82 1.38(3) . ?
C81 C84 1.45(3) . ?
C82 H82 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C90 C89 1.41(2) . ?
C90 C85 1.42(2) . ?
C89 H89 0.9500 . ?
C89 C88 1.31(3) . ?
C88 H88 0.9500 . ?
C88 C87 1.39(3) . ?
C87 H87 0.9500 . ?
C87 C86 1.34(3) . ?
C86 H86 0.9500 . ?
C86 C85 1.31(3) . ?
C126 H12B 0.9900 . ?
C126 H12C 0.9900 . ?
C126 C123 1.50(2) . ?
C124 H124 0.9500 . ?
C124 C123 1.32(2) . ?
C124 C125 1.40(2) . ?
C123 C122 1.48(2) . ?
C122 H122 0.9500 . ?
C122 C121 1.40(2) . ?
C121 H121 0.9500 . ?
C121 C120 1.36(2) . ?
C120 C125 1.40(2) . ?
C120 C119 1.479(19) . ?
C125 H125 0.9500 . ?
C119 H11A 0.9900 . ?
C119 H11B 0.9900 . ?
C118 C117 1.40(3) . ?
C118 C113 1.25(3) . ?
C117 H117 0.9500 . ?
C117 C116 1.32(3) . ?
C116 H116 0.9500 . ?
C116 C115 1.44(3) . ?
C115 H115 0.9500 . ?
C115 C114 1.39(3) . ?
C114 H114 0.9500 . ?
C114 C113 1.51(3) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C109 1.47(3) . ?
C110 H110 0.9500 . ?
C110 C109 1.45(3) . ?
C110 C111 1.40(3) . ?
C109 C108 1.45(3) . ?
C108 H108 0.9500 . ?
C108 C107 1.40(2) . ?
C107 H107 0.9500 . ?
C107 C106 1.34(2) . ?
C106 C111 1.42(3) . ?
C106 C105 1.50(2) . ?
C111 H111 0.9500 . ?
C105 H10B 0.9900 . ?
C105 H10C 0.9900 . ?
C104 C103 1.30(2) . ?
C104 C99 1.248(18) . ?
C103 H103 0.9500 . ?
C103 C102 1.39(2) . ?
C102 H102 0.9500 . ?
C102 C101 1.44(2) . ?
C101 H101 0.9500 . ?
C101 C100 1.27(2) . ?
C100 H100 0.9500 . ?
C100 C99 1.48(2) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C95 1.54(2) . ?
C96 H96 0.9500 . ?
C96 C95 1.35(3) . ?
C96 C97 1.43(2) . ?
C95 C94 1.39(3) . ?
C94 H94 0.9500 . ?
C94 C93 1.34(2) . ?
C93 H93 0.9500 . ?
C93 C92 1.44(3) . ?
C92 C97 1.40(3) . ?
C92 C91 1.46(2) . ?
C97 H97 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C127 C128 1.35(2) . ?
C127 C132 1.32(2) . ?
C128 H128 0.9500 . ?
C128 C129 1.41(3) . ?
C129 H129 0.9500 . ?
C129 C130 1.30(3) . ?
C130 H130 0.9500 . ?
C130 C131 1.41(2) . ?
C131 H131 0.9500 . ?
C131 C132 1.39(2) . ?
C133 H13B 0.9900 . ?
C133 H13C 0.9900 . ?
C133 C134 1.50(2) . ?
C139 H139 0.9500 . ?
C139 C134 1.45(2) . ?
C139 C138 1.36(3) . ?
C134 C135 1.41(2) . ?
C135 H135 0.9500 . ?
C135 C136 1.38(2) . ?
C136 H136 0.9500 . ?
C136 C137 1.39(2) . ?
C137 C138 1.37(3) . ?
C137 C140 1.52(3) . ?
C138 H138 0.9500 . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C141 C142 1.40(2) . ?
C141 C146 1.34(2) . ?
C142 H142 0.9500 . ?
C142 C143 1.25(3) . ?
C143 H143 0.9500 . ?
C143 C144 1.27(3) . ?
C144 H144 0.9500 . ?
C144 C145 1.45(2) . ?
C145 H145 0.9500 . ?
C145 C146 1.49(2) . ?
C147 H14E 0.9900 . ?
C147 H14F 0.9900 . ?
C147 C148 1.44(2) . ?
C152 H152 0.9500 . ?
C152 C151 1.3900 . ?
C152 C153 1.3900 . ?
C151 C150 1.3900 . ?
C151 C154 1.60(2) . ?
C150 H150 0.9500 . ?
C150 C149 1.3900 . ?
C149 H149 0.9500 . ?
C149 C148 1.3900 . ?
C148 C153 1.3900 . ?
C153 H153 0.9500 . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C155 C156 1.3900 . ?
C155 C160 1.3900 . ?
C156 H156 0.9500 . ?
C156 C157 1.3900 . ?
C157 H157 0.9500 . ?
C157 C158 1.3900 . ?
C158 H158 0.9500 . ?
C158 C159 1.3900 . ?
C159 H159 0.9500 . ?
C159 C160 1.3900 . ?
C161 H16B 0.9900 . ?
C161 H16C 0.9900 . ?
C161 C162 1.63(3) . ?
C167 H167 0.9500 . ?
C167 C162 1.3900 . ?
C167 C166 1.3900 . ?
C162 C163 1.3900 . ?
C163 H163 0.9500 . ?
C163 C164 1.3900 . ?
C164 H164 0.9500 . ?
C164 C165 1.3900 . ?
C165 C166 1.3900 . ?
C165 C168 1.52(3) . ?
C166 H166 0.9500 . ?
C168 H16D 0.9900 . ?
C168 H16E 0.9900 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.34(4) . ?
C1A N1A 1.38(3) . ?
C2A C3A 1.46(3) . ?
C2A C9A 1.67(5) . ?
C3A C8A 1.3900 . ?
C3A C4A 1.3900 . ?
C8A C7A 1.3900 . ?
C8A N1A 1.31(3) . ?
C7A H7AA 0.9500 . ?
C7A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C5A 1.3900 . ?
C5A H5AA 0.9500 . ?
C5A C4A 1.3900 . ?
C4A H4AA 0.9500 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.50(5) . ?
C10A H10D 1.0000 . ?
C10A C11A 1.54(3) . ?
C10A N2A 1.45(4) . ?
C12A N2A 1.39(4) . ?
C12A O3A 1.08(4) . ?
C12A O4A 1.43(5) . ?
C13A H13D 0.9900 . ?
C13A H13E 0.9900 . ?
C13A C14A 1.59(6) . ?
C13A O4A 1.37(5) . ?
C14A C15A 1.3900 . ?
C14A C19A 1.3900 . ?
C15A H15C 0.9500 . ?
C15A C16A 1.3900 . ?
C16A H16F 0.9500 . ?
C16A C17A 1.3900 . ?
C17A H17B 0.9500 . ?
C17A C18A 1.3900 . ?
C18A H18B 0.9500 . ?
C18A C19A 1.3900 . ?
C19A H19B 0.9500 . ?
C11A O1A 1.27(3) . ?
C11A O2A 1.38(3) . ?
N1A H1AA 0.8800 . ?
N2A H2AA 0.8800 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.43(3) . ?
C1B N1B 1.38(3) . ?
C2B C3B 1.41(3) . ?
C2B C9B 1.52(3) . ?
C3B C8B 1.3900 . ?
C3B C4B 1.3900 . ?
C8B C7B 1.3900 . ?
C8B N1B 1.40(3) . ?
C7B H7BA 0.9500 . ?
C7B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C6B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
N1B H1BA 0.8800 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C O1C 1.47(3) . ?
C1C C2C 1.53(3) . ?
C4C N1C 1.36(2) . ?
C4C O4C 1.25(3) . ?
C4C O5C 1.37(2) . ?
C5C C6C 1.54(2) . ?
C5C C7C 1.50(3) . ?
C5C C8C 1.54(3) . ?
C5C O5C 1.45(2) . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
N1C H1C 0.8800 . ?
N1C C2C 1.44(3) . ?
N2S C3S 1.143(14) . ?
C3S C4S 1.455(15) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
N1S C1S 1.13(2) . ?
C1S C2S 1.48(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N3S C5S 1.147(14) . ?
C5S C6S 1.456(15) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
N7S C13S 1.150(15) . ?
C13S C14S 1.468(17) . ?
C14S H14G 0.9800 . ?
C14S H14H 0.9800 . ?
C14S H14I 0.9800 . ?
N6S C11S 1.138(15) . ?
C11S C12S 1.457(16) . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
N8S C15S 1.146(16) . ?
C15S C16S 1.460(17) . ?
C16S H16G 0.9800 . ?
C16S H16H 0.9800 . ?
C16S H16I 0.9800 . ?
N9S C17S 1.152(16) . ?
C17S C18S 1.475(17) . ?
C18S H18C 0.9800 . ?
C18S H18D 0.9800 . ?
C18S H18E 0.9800 . ?
N4S C7S 1.149(15) . ?
C7S C8S 1.463(16) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
N10S C19S 1.147(16) . ?
C19S C20S 1.464(17) . ?
C20S H20A 0.9800 . ?
C20S H20B 0.9800 . ?
C20S H20C 0.9800 . ?
N5S C9S 1.152(17) . ?
C9S C10S 1.467(17) . ?
C10S H10E 0.9800 . ?
C10S H10F 0.9800 . ?
C10S H10G 0.9800 . ?
C2C H2C 1.0000 . ?
C2C C3C 1.56(3) . ?
O2C C3C 1.38(3) . ?
C3C O3C 1.38(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl2 94.01(17) . . ?
N2 Pd1 Cl2 91.0(5) . . ?
N2 Pd1 Cl1 171.2(4) . . ?
N2 Pd1 N1 84.4(6) . . ?
N1 Pd1 Cl2 174.5(4) . . ?
N1 Pd1 Cl1 90.9(4) . . ?
Cl6 Pd3 Cl5 92.48(17) . . ?
N6 Pd3 Cl6 90.6(5) . . ?
N6 Pd3 Cl5 176.7(5) . . ?
N6 Pd3 N5 85.2(6) . . ?
N5 Pd3 Cl6 175.7(4) . . ?
N5 Pd3 Cl5 91.8(4) . . ?
Cl3 Pd2 Cl4 92.83(19) . . ?
N4 Pd2 Cl4 91.0(4) . . ?
N4 Pd2 Cl3 175.8(4) . . ?
N3 Pd2 Cl4 174.0(4) . . ?
N3 Pd2 Cl3 92.2(4) . . ?
N3 Pd2 N4 84.0(5) . . ?
Cl8 Pd4 Cl7 93.52(17) . . ?
N7 Pd4 Cl7 92.0(4) . . ?
N7 Pd4 Cl8 174.3(5) . . ?
N8 Pd4 Cl7 175.9(4) . . ?
N8 Pd4 Cl8 90.6(4) . . ?
N8 Pd4 N7 83.9(5) . . ?
Cl9 Pd5 Cl10 92.7(3) . . ?
N9 Pd5 Cl9 88.8(4) . . ?
N9 Pd5 Cl10 172.8(4) . . ?
N9 Pd5 N10 86.3(4) . . ?
N10 Pd5 Cl9 174.9(4) . . ?
N10 Pd5 Cl10 92.3(4) . . ?
Cl11 Pd6 Cl12 94.8(5) . . ?
N11 Pd6 Cl11 90.1(6) . . ?
N11 Pd6 Cl12 174.3(7) . . ?
N11 Pd6 N12 87.4(7) . . ?
N12 Pd6 Cl11 177.5(6) . . ?
N12 Pd6 Cl12 87.7(6) . . ?
Cl13 Pd7 Cl14 93.63(16) . . ?
N14 Pd7 Cl14 91.0(4) . . ?
N14 Pd7 Cl13 171.6(3) . . ?
N13 Pd7 Cl14 175.0(3) . . ?
N13 Pd7 Cl13 90.5(3) . . ?
N13 Pd7 N14 85.3(5) . . ?
Cl18 Pd9 Cl17 92.95(18) . . ?
N18 Pd9 Cl18 89.8(5) . . ?
N18 Pd9 Cl17 177.0(5) . . ?
N18 Pd9 N17 84.9(6) . . ?
N17 Pd9 Cl18 174.7(4) . . ?
N17 Pd9 Cl17 92.3(4) . . ?
Cl15 Pd8 Cl16 93.2(2) . . ?
N16 Pd8 Cl16 90.8(5) . . ?
N16 Pd8 Cl15 174.8(4) . . ?
N16 Pd8 N15 82.8(6) . . ?
N15 Pd8 Cl16 171.9(4) . . ?
N15 Pd8 Cl15 93.4(4) . . ?
Cl20 Pd10 Cl19 93.40(16) . . ?
N19 Pd10 Cl19 91.2(4) . . ?
N19 Pd10 Cl20 175.0(4) . . ?
N20 Pd10 Cl19 175.9(4) . . ?
N20 Pd10 Cl20 90.2(4) . . ?
N20 Pd10 N19 85.2(5) . . ?
Cl21 Pd11 Cl22 90.1(3) . . ?
N21 Pd11 Cl21 91.3(5) . . ?
N21 Pd11 Cl22 172.9(5) . . ?
N21 Pd11 N22 85.0(6) . . ?
N22 Pd11 Cl21 176.3(5) . . ?
N22 Pd11 Cl22 93.5(5) . . ?
Cl23 Pd12 Cl24 91.6(6) . . ?
N23 Pd12 Cl23 88.9(6) . . ?
N23 Pd12 Cl24 178.5(7) . . ?
N23 Pd12 N24 89.1(5) . . ?
N24 Pd12 Cl23 177.8(7) . . ?
N24 Pd12 Cl24 90.4(7) . . ?
Pd1 N2 H2 107.8 . . ?
C6 N2 Pd1 108.5(10) . . ?
C6 N2 H2 107.8 . . ?
C6 N2 C7 113.4(13) . . ?
C7 N2 Pd1 111.4(9) . . ?
C7 N2 H2 107.8 . . ?
Pd1 N1 H1 105.7 . . ?
C1 N1 Pd1 106.7(11) . . ?
C1 N1 H1 105.7 . . ?
C1 N1 C42 116.2(13) . . ?
C42 N1 Pd1 115.8(10) . . ?
C42 N1 H1 105.7 . . ?
Pd3 N6 H6 107.3 . . ?
C35 N6 Pd3 110.1(11) . . ?
C35 N6 H6 107.3 . . ?
C34 N6 Pd3 108.3(10) . . ?
C34 N6 H6 107.3 . . ?
C34 N6 C35 116.1(15) . . ?
Pd3 N5 H5 106.9 . . ?
C29 N5 Pd3 109.1(9) . . ?
C29 N5 H5 106.9 . . ?
C28 N5 Pd3 115.6(14) . . ?
C28 N5 H5 106.9 . . ?
C28 N5 C29 111.1(15) . . ?
Pd2 N4 H4 108.9 . . ?
C21 N4 Pd2 107.4(9) . . ?
C21 N4 H4 108.9 . . ?
C20 N4 Pd2 108.0(7) . . ?
C20 N4 H4 108.9 . . ?
C20 N4 C21 114.6(12) . . ?
Pd2 N3 H3 104.0 . . ?
C15 N3 Pd2 111.2(8) . . ?
C15 N3 H3 104.0 . . ?
C15 N3 C14 112.1(15) . . ?
C14 N3 Pd2 119.7(13) . . ?
C14 N3 H3 104.0 . . ?
Pd4 N7 H7 108.0 . . ?
C43 N7 Pd4 108.0(11) . . ?
C43 N7 H7 108.0 . . ?
C43 N7 C84 112.4(16) . . ?
C84 N7 Pd4 112.3(12) . . ?
C84 N7 H7 108.0 . . ?
Pd4 N8 H8 106.1 . . ?
C48 N8 Pd4 108.8(10) . . ?
C48 N8 H8 106.1 . . ?
C49 N8 Pd4 114.0(11) . . ?
C49 N8 H8 106.1 . . ?
C49 N8 C48 115.0(14) . . ?
Pd5 N9 H9A 106.0 . . ?
C56 N9 Pd5 120.3(11) . . ?
C56 N9 H9A 106.0 . . ?
C57 N9 Pd5 108.5(7) . . ?
C57 N9 H9A 106.0 . . ?
C57 N9 C56 109.2(11) . . ?
Pd5 N10 H10A 108.1 . . ?
C62 N10 Pd5 104.7(7) . . ?
C62 N10 H10A 108.1 . . ?
C62 N10 C63 107.2(13) . . ?
C63 N10 Pd5 120.2(11) . . ?
C63 N10 H10A 108.1 . . ?
Pd6 N11 H11 108.8 . . ?
C70 N11 Pd6 119.0(18) . . ?
C70 N11 H11 108.8 . . ?
C70 N11 C71 100(2) . . ?
C71 N11 Pd6 111.1(14) . . ?
C71 N11 H11 108.8 . . ?
Pd6 N12 H12A 108.6 . . ?
C76 N12 Pd6 103.6(12) . . ?
C76 N12 H12A 108.6 . . ?
C76 N12 C77 113.9(18) . . ?
C77 N12 Pd6 113.2(16) . . ?
C77 N12 H12A 108.6 . . ?
Pd7 N14 H14 107.7 . . ?
C90 N14 Pd7 108.3(9) . . ?
C90 N14 H14 107.7 . . ?
C90 N14 C91 113.5(12) . . ?
C91 N14 Pd7 111.7(9) . . ?
C91 N14 H14 107.7 . . ?
Pd7 N13 H13A 105.8 . . ?
C85 N13 Pd7 109.6(10) . . ?
C85 N13 H13A 105.8 . . ?
C85 N13 C126 111.6(13) . . ?
C126 N13 Pd7 117.5(11) . . ?
C126 N13 H13A 105.8 . . ?
Pd9 N18 H18A 108.0 . . ?
C119 N18 Pd9 112.5(10) . . ?
C119 N18 H18A 108.0 . . ?
C118 N18 Pd9 106.7(10) . . ?
C118 N18 H18A 108.0 . . ?
C118 N18 C119 113.5(14) . . ?
Pd9 N17 H17A 107.1 . . ?
C113 N17 Pd9 103.0(10) . . ?
C113 N17 H17A 107.1 . . ?
C113 N17 C112 117.0(14) . . ?
C112 N17 Pd9 115.0(12) . . ?
C112 N17 H17A 107.1 . . ?
Pd8 N16 H16A 108.2 . . ?
C105 N16 Pd8 110.0(11) . . ?
C105 N16 H16A 108.2 . . ?
C105 N16 C104 113.8(15) . . ?
C104 N16 Pd8 108.3(8) . . ?
C104 N16 H16A 108.2 . . ?
Pd8 N15 H15 105.3 . . ?
C99 N15 Pd8 108.4(9) . . ?
C99 N15 H15 105.3 . . ?
C99 N15 C98 115.4(15) . . ?
C98 N15 Pd8 116.2(12) . . ?
C98 N15 H15 105.3 . . ?
Pd10 N19 H19A 105.9 . . ?
C127 N19 Pd10 105.9(9) . . ?
C127 N19 H19A 105.9 . . ?
C168 N19 Pd10 115.6(12) . . ?
C168 N19 H19A 105.9 . . ?
C168 N19 C127 116.7(14) . . ?
Pd10 N20 H20 109.7 . . ?
C132 N20 Pd10 106.2(10) . . ?
C132 N20 H20 109.7 . . ?
C132 N20 C133 111.6(13) . . ?
C133 N20 Pd10 109.8(10) . . ?
C133 N20 H20 109.7 . . ?
Pd11 N21 H21 106.0 . . ?
C140 N21 Pd11 118.1(12) . . ?
C140 N21 H21 106.0 . . ?
C141 N21 Pd11 105.6(10) . . ?
C141 N21 H21 106.0 . . ?
C141 N21 C140 114.2(14) . . ?
Pd11 N22 H22 107.0 . . ?
C146 N22 Pd11 101.8(11) . . ?
C146 N22 H22 107.0 . . ?
C146 N22 C147 117.9(15) . . ?
C147 N22 Pd11 115.3(12) . . ?
C147 N22 H22 107.0 . . ?
Pd12 N23 H23A 103.0 . . ?
C154 N23 Pd12 123.0(14) . . ?
C154 N23 H23A 103.0 . . ?
C154 N23 C155 117.9(18) . . ?
C155 N23 Pd12 104.2(10) . . ?
C155 N23 H23A 103.0 . . ?
Pd12 N24 H24A 111.1 . . ?
C160 N24 Pd12 105.9(9) . . ?
C160 N24 H24A 111.1 . . ?
C160 N24 C161 111.8(16) . . ?
C161 N24 Pd12 105.6(14) . . ?
C161 N24 H24A 111.1 . . ?
C5 C6 N2 121.1(16) . . ?
C1 C6 N2 115.3(14) . . ?
C1 C6 C5 123.6(18) . . ?
C6 C5 H5A 121.3 . . ?
C6 C5 C4 117.3(17) . . ?
C4 C5 H5A 121.3 . . ?
C5 C4 H4A 118.6 . . ?
C3 C4 C5 122.7(18) . . ?
C3 C4 H4A 118.6 . . ?
C4 C3 H3A 120.1 . . ?
C4 C3 C2 120(2) . . ?
C2 C3 H3A 120.1 . . ?
C3 C2 H2A 121.7 . . ?
C1 C2 C3 116.5(18) . . ?
C1 C2 H2A 121.7 . . ?
C6 C1 N1 120.7(17) . . ?
C6 C1 C2 119.6(17) . . ?
C2 C1 N1 119.5(16) . . ?
N1 C42 H42A 109.6 . . ?
N1 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C39 C42 N1 110.5(13) . . ?
C39 C42 H42A 109.6 . . ?
C39 C42 H42B 109.6 . . ?
C39 C38 H38 116.6 . . ?
C39 C38 C37 126.9(16) . . ?
C37 C38 H38 116.6 . . ?
C38 C39 C42 122.5(15) . . ?
C38 C39 C40 116.0(14) . . ?
C40 C39 C42 121.4(17) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.3(18) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 118.2 . . ?
C40 C41 C36 123.5(17) . . ?
C36 C41 H41 118.2 . . ?
C41 C36 C37 119.4(16) . . ?
C41 C36 C35 121.7(15) . . ?
C37 C36 C35 118.5(16) . . ?
C38 C37 H37 122.7 . . ?
C36 C37 C38 114.5(18) . . ?
C36 C37 H37 122.7 . . ?
N6 C35 C36 113.5(15) . . ?
N6 C35 H35A 108.9 . . ?
N6 C35 H35B 108.9 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C33 C34 N6 123.0(16) . . ?
C33 C34 C29 117.0(18) . . ?
C29 C34 N6 119.8(17) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.5(19) . . ?
C32 C33 H33 120.2 . . ?
C33 C32 H32 119.3 . . ?
C33 C32 C31 121(2) . . ?
C31 C32 H32 119.3 . . ?
C32 C31 H31 119.5 . . ?
C32 C31 C30 121(2) . . ?
C30 C31 H31 119.5 . . ?
C31 C30 H30 121.0 . . ?
C29 C30 C31 118(2) . . ?
C29 C30 H30 121.0 . . ?
C34 C29 N5 113.3(16) . . ?
C30 C29 N5 122.7(15) . . ?
C30 C29 C34 122.4(19) . . ?
N5 C28 H28A 108.5 . . ?
N5 C28 H28B 108.5 . . ?
N5 C28 C25 115.1(15) . . ?
H28A C28 H28B 107.5 . . ?
C25 C28 H28A 108.5 . . ?
C25 C28 H28B 108.5 . . ?
C24 C23 H23 121.8 . . ?
C24 C23 C22 116(2) . . ?
C22 C23 H23 121.8 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(17) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C28 116.8(16) . . ?
C26 C25 C28 124(2) . . ?
C26 C25 C24 118.6(17) . . ?
C25 C26 H26 118.0 . . ?
C25 C26 C27 124(2) . . ?
C27 C26 H26 118.0 . . ?
C26 C27 H27 120.8 . . ?
C22 C27 C26 118.3(19) . . ?
C22 C27 H27 120.8 . . ?
C23 C22 C21 113.7(19) . . ?
C27 C22 C23 122.1(17) . . ?
C27 C22 C21 124.1(15) . . ?
N4 C21 H21A 108.6 . . ?
N4 C21 H21B 108.6 . . ?
C22 C21 N4 114.5(13) . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C19 C20 N4 121.4(8) . . ?
C19 C20 C15 120.0 . . ?
C15 C20 N4 118.5(8) . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C20 C15 N3 115.4(9) . . ?
C16 C15 N3 124.5(9) . . ?
C16 C15 C20 120.0 . . ?
N3 C14 H14A 110.0 . . ?
N3 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C11 C14 N3 108.4(11) . . ?
C11 C14 H14A 110.0 . . ?
C11 C14 H14B 110.0 . . ?
C11 C10 H10 118.3 . . ?
C11 C10 C9 123.4(19) . . ?
C9 C10 H10 118.3 . . ?
C10 C11 C14 122.2(19) . . ?
C10 C11 C12 115.9(14) . . ?
C12 C11 C14 121.9(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(18) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.4 . . ?
C8 C13 C12 121.3(18) . . ?
C8 C13 H13 119.4 . . ?
C13 C8 C9 120.7(15) . . ?
C13 C8 C7 120.4(17) . . ?
C9 C8 C7 118.1(16) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.8(18) . . ?
C8 C9 H9 121.1 . . ?
N2 C7 C8 114.5(11) . . ?
N2 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N7 C43 C44 122.2(16) . . ?
N7 C43 C48 119.7(14) . . ?
C48 C43 C44 117.1(17) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.7(17) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 118.8 . . ?
C44 C45 C46 122.4(16) . . ?
C46 C45 H45 118.8 . . ?
C45 C46 H46 122.9 . . ?
C47 C46 C45 114.3(17) . . ?
C47 C46 H46 122.9 . . ?
C46 C47 H47 116.7 . . ?
C46 C47 C48 126.5(16) . . ?
C48 C47 H47 116.7 . . ?
C43 C48 N8 115.5(15) . . ?
C47 C48 N8 127.1(14) . . ?
C47 C48 C43 117.2(15) . . ?
N8 C49 H49A 108.3 . . ?
N8 C49 H49B 108.3 . . ?
N8 C49 C50 115.9(14) . . ?
H49A C49 H49B 107.4 . . ?
C50 C49 H49A 108.3 . . ?
C50 C49 H49B 108.3 . . ?
C50 C51 H51 120.9 . . ?
C50 C51 C52 118.3(16) . . ?
C52 C51 H51 120.9 . . ?
C51 C50 C49 117.5(15) . . ?
C55 C50 C49 121.3(14) . . ?
C55 C50 C51 121.2(16) . . ?
C50 C55 H55 120.0 . . ?
C50 C55 C54 120.1(16) . . ?
C54 C55 H55 120.0 . . ?
C55 C54 H54 119.5 . . ?
C53 C54 C55 121.1(17) . . ?
C53 C54 H54 119.5 . . ?
C54 C53 C56 123.2(16) . . ?
C52 C53 C54 116.6(16) . . ?
C52 C53 C56 120.1(16) . . ?
C51 C52 H52 118.8 . . ?
C53 C52 C51 122.5(16) . . ?
C53 C52 H52 118.8 . . ?
N9 C56 C53 111.6(14) . . ?
N9 C56 H56A 109.3 . . ?
N9 C56 H56B 109.3 . . ?
C53 C56 H56A 109.3 . . ?
C53 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
C58 C57 N9 124.8(8) . . ?
C58 C57 C62 120.0 . . ?
C62 C57 N9 115.2(8) . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C57 C62 N10 120.2(8) . . ?
C61 C62 N10 119.8(8) . . ?
C61 C62 C57 120.0 . . ?
N10 C63 H63A 110.5 . . ?
N10 C63 H63B 110.5 . . ?
N10 C63 C64 106.4(17) . . ?
H63A C63 H63B 108.6 . . ?
C64 C63 H63A 110.5 . . ?
C64 C63 H63B 110.5 . . ?
C64 C65 H65 118.9 . . ?
C66 C65 H65 118.9 . . ?
C66 C65 C64 122(2) . . ?
C65 C64 C63 124.4(19) . . ?
C65 C64 C69 113.9(19) . . ?
C69 C64 C63 121.6(17) . . ?
C64 C69 H69 117.4 . . ?
C68 C69 C64 125.2(19) . . ?
C68 C69 H69 117.4 . . ?
C69 C68 H68 117.9 . . ?
C69 C68 C67 124(2) . . ?
C67 C68 H68 117.9 . . ?
C68 C67 C66 109(2) . . ?
C70 C67 C68 125(2) . . ?
C70 C67 C66 125(2) . . ?
C65 C66 C67 123.3(19) . . ?
C65 C66 H66 118.4 . . ?
C67 C66 H66 118.4 . . ?
N11 C70 H70A 108.3 . . ?
N11 C70 H70B 108.3 . . ?
C67 C70 N11 116(3) . . ?
C67 C70 H70A 108.3 . . ?
C67 C70 H70B 108.3 . . ?
H70A C70 H70B 107.4 . . ?
C72 C71 N11 124.6(16) . . ?
C72 C71 C76 120.0 . . ?
C76 C71 N11 112.5(18) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 N12 120.0(18) . . ?
C75 C76 N12 120.0(18) . . ?
C75 C76 C71 120.0 . . ?
N12 C77 H77A 108.0 . . ?
N12 C77 H77B 108.0 . . ?
H77A C77 H77B 107.3 . . ?
C78 C77 N12 117(2) . . ?
C78 C77 H77A 108.0 . . ?
C78 C77 H77B 108.0 . . ?
C78 C83 H83 120.6 . . ?
C78 C83 C82 119(2) . . ?
C82 C83 H83 120.6 . . ?
C83 C78 C77 119(2) . . ?
C83 C78 C79 122.7(19) . . ?
C79 C78 C77 118(2) . . ?
C78 C79 H79 120.9 . . ?
C78 C79 C80 118.3(19) . . ?
C80 C79 H79 120.9 . . ?
C79 C80 H80 119.6 . . ?
C79 C80 C81 121(2) . . ?
C81 C80 H80 119.6 . . ?
C82 C81 C80 118.8(18) . . ?
C82 C81 C84 123.5(17) . . ?
C84 C81 C80 117.6(18) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 C83 120.5(18) . . ?
C81 C82 H82 119.8 . . ?
N7 C84 H84A 108.6 . . ?
N7 C84 H84B 108.6 . . ?
C81 C84 N7 114.5(13) . . ?
C81 C84 H84A 108.6 . . ?
C81 C84 H84B 108.6 . . ?
H84A C84 H84B 107.6 . . ?
C89 C90 N14 125.5(15) . . ?
C89 C90 C85 116.4(17) . . ?
C85 C90 N14 117.9(14) . . ?
C90 C89 H89 119.2 . . ?
C88 C89 C90 121.6(19) . . ?
C88 C89 H89 119.2 . . ?
C89 C88 H88 120.3 . . ?
C89 C88 C87 119.3(19) . . ?
C87 C88 H88 120.3 . . ?
C88 C87 H87 119.8 . . ?
C86 C87 C88 120(2) . . ?
C86 C87 H87 119.8 . . ?
C87 C86 H86 119.2 . . ?
C85 C86 C87 122(2) . . ?
C85 C86 H86 119.2 . . ?
C90 C85 N13 115.0(16) . . ?
C86 C85 N13 124.6(16) . . ?
C86 C85 C90 120.3(17) . . ?
N13 C126 H12B 109.0 . . ?
N13 C126 H12C 109.0 . . ?
N13 C126 C123 112.7(13) . . ?
H12B C126 H12C 107.8 . . ?
C123 C126 H12B 109.0 . . ?
C123 C126 H12C 109.0 . . ?
C123 C124 H124 118.1 . . ?
C123 C124 C125 123.9(16) . . ?
C125 C124 H124 118.1 . . ?
C124 C123 C126 125.3(16) . . ?
C124 C123 C122 118.8(14) . . ?
C122 C123 C126 115.7(16) . . ?
C123 C122 H122 122.2 . . ?
C121 C122 C123 115.6(15) . . ?
C121 C122 H122 122.2 . . ?
C122 C121 H121 117.8 . . ?
C120 C121 C122 124.3(16) . . ?
C120 C121 H121 117.8 . . ?
C121 C120 C125 118.4(15) . . ?
C121 C120 C119 121.3(16) . . ?
C125 C120 C119 120.0(16) . . ?
C124 C125 C120 118.8(16) . . ?
C124 C125 H125 120.6 . . ?
C120 C125 H125 120.6 . . ?
N18 C119 H11A 108.5 . . ?
N18 C119 H11B 108.5 . . ?
C120 C119 N18 115.1(13) . . ?
C120 C119 H11A 108.5 . . ?
C120 C119 H11B 108.5 . . ?
H11A C119 H11B 107.5 . . ?
C117 C118 N18 123.9(16) . . ?
C113 C118 N18 115.3(18) . . ?
C113 C118 C117 121(2) . . ?
C118 C117 H117 117.2 . . ?
C116 C117 C118 126(2) . . ?
C116 C117 H117 117.2 . . ?
C117 C116 H116 120.9 . . ?
C117 C116 C115 118(2) . . ?
C115 C116 H116 120.9 . . ?
C116 C115 H115 121.9 . . ?
C114 C115 C116 116(2) . . ?
C114 C115 H115 121.9 . . ?
C115 C114 H114 119.5 . . ?
C115 C114 C113 120.9(19) . . ?
C113 C114 H114 119.5 . . ?
N17 C113 C114 114.9(16) . . ?
C118 C113 N17 127(2) . . ?
C118 C113 C114 117.7(19) . . ?
N17 C112 H11C 110.0 . . ?
N17 C112 H11D 110.0 . . ?
H11C C112 H11D 108.3 . . ?
C109 C112 N17 108.6(13) . . ?
C109 C112 H11C 110.0 . . ?
C109 C112 H11D 110.0 . . ?
C109 C110 H110 121.6 . . ?
C111 C110 H110 121.6 . . ?
C111 C110 C109 117(2) . . ?
C110 C109 C112 120(2) . . ?
C110 C109 C108 118.1(17) . . ?
C108 C109 C112 121.5(17) . . ?
C109 C108 H108 119.4 . . ?
C107 C108 C109 121.2(16) . . ?
C107 C108 H108 119.4 . . ?
C108 C107 H107 119.8 . . ?
C106 C107 C108 120(2) . . ?
C106 C107 H107 119.8 . . ?
C107 C106 C111 120.3(16) . . ?
C107 C106 C105 121(2) . . ?
C111 C106 C105 118.4(16) . . ?
C110 C111 C106 122.8(15) . . ?
C110 C111 H111 118.6 . . ?
C106 C111 H111 118.6 . . ?
N16 C105 H10B 108.7 . . ?
N16 C105 H10C 108.7 . . ?
C106 C105 N16 114.2(12) . . ?
C106 C105 H10B 108.7 . . ?
C106 C105 H10C 108.7 . . ?
H10B C105 H10C 107.6 . . ?
C103 C104 N16 115.9(12) . . ?
C99 C104 N16 109.7(13) . . ?
C99 C104 C103 134.3(16) . . ?
C104 C103 H103 123.5 . . ?
C104 C103 C102 113.1(14) . . ?
C102 C103 H103 123.5 . . ?
C103 C102 H102 121.0 . . ?
C103 C102 C101 117.9(16) . . ?
C101 C102 H102 121.0 . . ?
C102 C101 H101 118.5 . . ?
C100 C101 C102 123.1(17) . . ?
C100 C101 H101 118.5 . . ?
C101 C100 H100 121.1 . . ?
C101 C100 C99 117.7(15) . . ?
C99 C100 H100 121.1 . . ?
N15 C99 C100 118.4(13) . . ?
C104 C99 N15 127.7(16) . . ?
C104 C99 C100 113.9(14) . . ?
N15 C98 H98A 109.5 . . ?
N15 C98 H98B 109.5 . . ?
H98A C98 H98B 108.1 . . ?
C95 C98 N15 110.8(12) . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C96 H96 120.8 . . ?
C95 C96 C97 118.3(18) . . ?
C97 C96 H96 120.8 . . ?
C96 C95 C98 118.0(18) . . ?
C96 C95 C94 123.5(15) . . ?
C94 C95 C98 118.6(17) . . ?
C95 C94 H94 120.8 . . ?
C93 C94 C95 118.3(19) . . ?
C93 C94 H94 120.8 . . ?
C94 C93 H93 118.6 . . ?
C94 C93 C92 123(2) . . ?
C92 C93 H93 118.6 . . ?
C93 C92 C91 119.7(17) . . ?
C97 C92 C93 116.4(15) . . ?
C97 C92 C91 123.9(16) . . ?
C96 C97 H97 119.9 . . ?
C92 C97 C96 120.2(18) . . ?
C92 C97 H97 119.9 . . ?
N14 C91 H91A 109.5 . . ?
N14 C91 H91B 109.5 . . ?
C92 C91 N14 110.9(11) . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
C128 C127 N19 119.1(15) . . ?
C132 C127 N19 118.3(15) . . ?
C132 C127 C128 122.4(18) . . ?
C127 C128 H128 121.3 . . ?
C127 C128 C129 117.4(16) . . ?
C129 C128 H128 121.3 . . ?
C128 C129 H129 119.3 . . ?
C130 C129 C128 121.3(17) . . ?
C130 C129 H129 119.3 . . ?
C129 C130 H130 119.7 . . ?
C129 C130 C131 120.7(17) . . ?
C131 C130 H130 119.7 . . ?
C130 C131 H131 121.5 . . ?
C132 C131 C130 117.0(14) . . ?
C132 C131 H131 121.5 . . ?
C127 C132 N20 120.9(16) . . ?
C127 C132 C131 120.6(15) . . ?
C131 C132 N20 118.4(13) . . ?
N20 C133 H13B 108.1 . . ?
N20 C133 H13C 108.1 . . ?
H13B C133 H13C 107.3 . . ?
C134 C133 N20 116.6(16) . . ?
C134 C133 H13B 108.1 . . ?
C134 C133 H13C 108.1 . . ?
C134 C139 H139 118.7 . . ?
C138 C139 H139 118.7 . . ?
C138 C139 C134 122.5(16) . . ?
C139 C134 C133 122.1(15) . . ?
C135 C134 C133 121.2(15) . . ?
C135 C134 C139 116.1(16) . . ?
C134 C135 H135 119.6 . . ?
C136 C135 C134 120.8(16) . . ?
C136 C135 H135 119.6 . . ?
C135 C136 H136 119.9 . . ?
C135 C136 C137 120.3(16) . . ?
C137 C136 H136 119.9 . . ?
C136 C137 C140 121.2(16) . . ?
C138 C137 C136 121.2(17) . . ?
C138 C137 C140 117.5(16) . . ?
C139 C138 C137 119.0(16) . . ?
C139 C138 H138 120.5 . . ?
C137 C138 H138 120.5 . . ?
N21 C140 C137 114.1(16) . . ?
N21 C140 H14C 108.7 . . ?
N21 C140 H14D 108.7 . . ?
C137 C140 H14C 108.7 . . ?
C137 C140 H14D 108.7 . . ?
H14C C140 H14D 107.6 . . ?
C142 C141 N21 124.4(17) . . ?
C146 C141 N21 115.3(15) . . ?
C146 C141 C142 120.3(17) . . ?
C141 C142 H142 118.0 . . ?
C143 C142 C141 124(2) . . ?
C143 C142 H142 118.0 . . ?
C142 C143 H143 117.5 . . ?
C142 C143 C144 125(2) . . ?
C144 C143 H143 117.5 . . ?
C143 C144 H144 121.9 . . ?
C143 C144 C145 116.3(19) . . ?
C145 C144 H144 121.9 . . ?
C144 C145 H145 119.6 . . ?
C144 C145 C146 120.9(17) . . ?
C146 C145 H145 119.6 . . ?
N22 C146 C145 120.0(14) . . ?
C141 C146 N22 126.4(15) . . ?
C141 C146 C145 113.2(14) . . ?
N22 C147 H14E 107.4 . . ?
N22 C147 H14F 107.4 . . ?
H14E C147 H14F 107.0 . . ?
C148 C147 N22 119.6(19) . . ?
C148 C147 H14E 107.4 . . ?
C148 C147 H14F 107.4 . . ?
C151 C152 H152 120.0 . . ?
C151 C152 C153 120.0 . . ?
C153 C152 H152 120.0 . . ?
C152 C151 C154 124.0(15) . . ?
C150 C151 C152 120.0 . . ?
C150 C151 C154 115.9(15) . . ?
C151 C150 H150 120.0 . . ?
C151 C150 C149 120.0 . . ?
C149 C150 H150 120.0 . . ?
C150 C149 H149 120.0 . . ?
C148 C149 C150 120.0 . . ?
C148 C149 H149 120.0 . . ?
C149 C148 C147 113.1(14) . . ?
C149 C148 C153 120.0 . . ?
C153 C148 C147 126.9(14) . . ?
C152 C153 H153 120.0 . . ?
C148 C153 C152 120.0 . . ?
C148 C153 H153 120.0 . . ?
N23 C154 C151 109.2(19) . . ?
N23 C154 H15A 109.8 . . ?
N23 C154 H15B 109.8 . . ?
C151 C154 H15A 109.8 . . ?
C151 C154 H15B 109.8 . . ?
H15A C154 H15B 108.3 . . ?
C156 C155 N23 121.8(13) . . ?
C156 C155 C160 120.0 . . ?
C160 C155 N23 118.2(13) . . ?
C155 C156 H156 120.0 . . ?
C155 C156 C157 120.0 . . ?
C157 C156 H156 120.0 . . ?
C156 C157 H157 120.0 . . ?
C158 C157 C156 120.0 . . ?
C158 C157 H157 120.0 . . ?
C157 C158 H158 120.0 . . ?
C157 C158 C159 120.0 . . ?
C159 C158 H158 120.0 . . ?
C158 C159 H159 120.0 . . ?
C160 C159 C158 120.0 . . ?
C160 C159 H159 120.0 . . ?
C155 C160 N24 115.8(13) . . ?
C159 C160 N24 124.2(13) . . ?
C159 C160 C155 120.0 . . ?
N24 C161 H16B 110.1 . . ?
N24 C161 H16C 110.1 . . ?
N24 C161 C162 107.9(15) . . ?
H16B C161 H16C 108.4 . . ?
C162 C161 H16B 110.1 . . ?
C162 C161 H16C 110.1 . . ?
C162 C167 H167 120.0 . . ?
C162 C167 C166 120.0 . . ?
C166 C167 H167 120.0 . . ?
C167 C162 C161 118.6(16) . . ?
C167 C162 C163 120.0 . . ?
C163 C162 C161 121.3(16) . . ?
C162 C163 H163 120.0 . . ?
C162 C163 C164 120.0 . . ?
C164 C163 H163 120.0 . . ?
C163 C164 H164 120.0 . . ?
C165 C164 C163 120.0 . . ?
C165 C164 H164 120.0 . . ?
C164 C165 C166 120.0 . . ?
C164 C165 C168 119.6(12) . . ?
C166 C165 C168 120.4(12) . . ?
C167 C166 H166 120.0 . . ?
C165 C166 C167 120.0 . . ?
C165 C166 H166 120.0 . . ?
N19 C168 C165 110.8(13) . . ?
N19 C168 H16D 109.5 . . ?
N19 C168 H16E 109.5 . . ?
C165 C168 H16D 109.5 . . ?
C165 C168 H16E 109.5 . . ?
H16D C168 H16E 108.1 . . ?
C2A C1A H1A 125.7 . . ?
C2A C1A N1A 109(3) . . ?
N1A C1A H1A 125.7 . . ?
C1A C2A C3A 106(3) . . ?
C1A C2A C9A 126(3) . . ?
C3A C2A C9A 126(3) . . ?
C8A C3A C2A 105.8(19) . . ?
C8A C3A C4A 120.0 . . ?
C4A C3A C2A 134.0(19) . . ?
C7A C8A C3A 120.0 . . ?
N1A C8A C3A 108.0(18) . . ?
N1A C8A C7A 131.7(18) . . ?
C8A C7A H7AA 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C6A C7A H7AA 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C7A C6A C5A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A H5AA 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C2A C9A H9AA 109.6 . . ?
C2A C9A H9AB 109.6 . . ?
H9AA C9A H9AB 108.1 . . ?
C10A C9A C2A 110(3) . . ?
C10A C9A H9AA 109.6 . . ?
C10A C9A H9AB 109.6 . . ?
C9A C10A H10D 109.8 . . ?
C9A C10A C11A 103(5) . . ?
C11A C10A H10D 109.8 . . ?
N2A C10A C9A 111(3) . . ?
N2A C10A H10D 109.8 . . ?
N2A C10A C11A 114(3) . . ?
N2A C12A O4A 101(3) . . ?
O3A C12A N2A 131(4) . . ?
O3A C12A O4A 128(4) . . ?
H13D C13A H13E 106.0 . . ?
C14A C13A H13D 105.2 . . ?
C14A C13A H13E 105.2 . . ?
O4A C13A H13D 105.2 . . ?
O4A C13A H13E 105.2 . . ?
O4A C13A C14A 128(5) . . ?
C15A C14A C13A 123(4) . . ?
C15A C14A C19A 120.0 . . ?
C19A C14A C13A 116(4) . . ?
C14A C15A H15C 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C16A C15A H15C 120.0 . . ?
C15A C16A H16F 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16F 120.0 . . ?
C16A C17A H17B 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C18A C17A H17B 120.0 . . ?
C17A C18A H18B 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18B 120.0 . . ?
C14A C19A H19B 120.0 . . ?
C18A C19A C14A 120.0 . . ?
C18A C19A H19B 120.0 . . ?
O1A C11A C10A 116(3) . . ?
O1A C11A O2A 134(4) . . ?
O2A C11A C10A 109(3) . . ?
C1A N1A H1AA 124.7 . . ?
C8A N1A C1A 111(3) . . ?
C8A N1A H1AA 124.7 . . ?
C10A N2A H2AA 124.2 . . ?
C12A N2A C10A 112(3) . . ?
C12A N2A H2AA 124.2 . . ?
C13A O4A C12A 126(4) . . ?
C2B C1B H1B 126.1 . . ?
N1B C1B H1B 126.1 . . ?
N1B C1B C2B 108(3) . . ?
C1B C2B C9B 125(4) . . ?
C3B C2B C1B 104(3) . . ?
C3B C2B C9B 132(5) . . ?
C8B C3B C2B 114(4) . . ?
C8B C3B C4B 120.0 . . ?
C4B C3B C2B 126(4) . . ?
C3B C8B N1B 103(4) . . ?
C7B C8B C3B 120.0 . . ?
C7B C8B N1B 137(4) . . ?
C8B C7B H7BA 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C6B C7B H7BA 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C1B N1B C8B 112(3) . . ?
C1B N1B H1BA 124.0 . . ?
C8B N1B H1BA 124.0 . . ?
H1CA C1C H1CB 106.9 . . ?
O1C C1C H1CA 107.3 . . ?
O1C C1C H1CB 107.3 . . ?
O1C C1C C2C 120(4) . . ?
C2C C1C H1CA 107.3 . . ?
C2C C1C H1CB 107.3 . . ?
N1C C4C O5C 120(4) . . ?
O4C C4C N1C 120(3) . . ?
O4C C4C O5C 121(2) . . ?
C7C C5C C6C 107(2) . . ?
C7C C5C C8C 110(2) . . ?
C8C C5C C6C 109(2) . . ?
O5C C5C C6C 111(2) . . ?
O5C C5C C7C 112(2) . . ?
O5C C5C C8C 108(2) . . ?
C5C C6C H6CA 109.5 . . ?
C5C C6C H6CB 109.5 . . ?
C5C C6C H6CC 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C5C C7C H7CA 109.5 . . ?
C5C C7C H7CB 109.5 . . ?
C5C C7C H7CC 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
C5C C8C H8CA 109.5 . . ?
C5C C8C H8CB 109.5 . . ?
C5C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C4C N1C H1C 110.2 . . ?
C4C N1C C2C 140(4) . . ?
C2C N1C H1C 110.2 . . ?
C4C O5C C5C 122(2) . . ?
N2S C3S C4S 178.2(19) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N1S C1S C2S 178(2) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N3S C5S C6S 173(3) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N7S C13S C14S 163(4) . . ?
C13S C14S H14G 109.5 . . ?
C13S C14S H14H 109.5 . . ?
C13S C14S H14I 109.5 . . ?
H14G C14S H14H 109.5 . . ?
H14G C14S H14I 109.5 . . ?
H14H C14S H14I 109.5 . . ?
N6S C11S C12S 178(5) . . ?
C11S C12S H12D 109.5 . . ?
C11S C12S H12E 109.5 . . ?
C11S C12S H12F 109.5 . . ?
H12D C12S H12E 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 109.5 . . ?
N8S C15S C16S 168(6) . . ?
C15S C16S H16G 109.5 . . ?
C15S C16S H16H 109.5 . . ?
C15S C16S H16I 109.5 . . ?
H16G C16S H16H 109.5 . . ?
H16G C16S H16I 109.5 . . ?
H16H C16S H16I 109.5 . . ?
N9S C17S C18S 159(4) . . ?
C17S C18S H18C 109.5 . . ?
C17S C18S H18D 109.5 . . ?
C17S C18S H18E 109.5 . . ?
H18C C18S H18D 109.5 . . ?
H18C C18S H18E 109.5 . . ?
H18D C18S H18E 109.5 . . ?
N4S C7S C8S 169(3) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
N10S C19S C20S 166(6) . . ?
C19S C20S H20A 109.5 . . ?
C19S C20S H20B 109.5 . . ?
C19S C20S H20C 109.5 . . ?
H20A C20S H20B 109.5 . . ?
H20A C20S H20C 109.5 . . ?
H20B C20S H20C 109.5 . . ?
N5S C9S C10S 162(5) . . ?
C9S C10S H10E 109.5 . . ?
C9S C10S H10F 109.5 . . ?
C9S C10S H10G 109.5 . . ?
H10E C10S H10F 109.5 . . ?
H10E C10S H10G 109.5 . . ?
H10F C10S H10G 109.5 . . ?
C1C C2C H2C 109.7 . . ?
C1C C2C C3C 109(5) . . ?
N1C C2C C1C 113(3) . . ?
N1C C2C H2C 109.7 . . ?
N1C C2C C3C 106(3) . . ?
C3C C2C H2C 109.7 . . ?
O2C C3C C2C 134(7) . . ?
O2C C3C O3C 110(3) . . ?
O3C C3C C2C 114(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N2 C6 C5 158.2(11) . . . . ?
Pd1 N2 C6 C1 -20.4(14) . . . . ?
Pd1 N2 C7 C8 -167.9(13) . . . . ?
Pd1 N1 C1 C6 7.1(15) . . . . ?
Pd1 N1 C1 C2 -167.7(11) . . . . ?
Pd1 N1 C42 C39 -53.9(17) . . . . ?
Pd3 N6 C35 C36 -173.8(13) . . . . ?
Pd3 N6 C34 C33 162.0(14) . . . . ?
Pd3 N6 C34 C29 -23.1(19) . . . . ?
Pd3 N5 C29 C34 1.1(17) . . . . ?
Pd3 N5 C29 C30 -165.3(17) . . . . ?
Pd3 N5 C28 C25 -49(2) . . . . ?
Pd2 N4 C21 C22 -164.6(13) . . . . ?
Pd2 N4 C20 C19 168.1(5) . . . . ?
Pd2 N4 C20 C15 -15.8(10) . . . . ?
Pd2 N3 C15 C20 7.3(10) . . . . ?
Pd2 N3 C15 C16 -170.3(6) . . . . ?
Pd2 N3 C14 C11 -53(2) . . . . ?
Pd4 N7 C43 C44 161.9(17) . . . . ?
Pd4 N7 C43 C48 -6(2) . . . . ?
Pd4 N7 C84 C81 48.6(19) . . . . ?
Pd4 N8 C48 C43 20(2) . . . . ?
Pd4 N8 C48 C47 -155.4(17) . . . . ?
Pd4 N8 C49 C50 175.9(11) . . . . ?
Pd5 N9 C56 C53 -65.1(17) . . . . ?
Pd5 N9 C57 C58 -161.8(7) . . . . ?
Pd5 N9 C57 C62 15.4(12) . . . . ?
Pd5 N10 C62 C57 -16.5(14) . . . . ?
Pd5 N10 C62 C61 162.0(7) . . . . ?
Pd5 N10 C63 C64 -69.3(16) . . . . ?
Pd6 N11 C70 C67 31(3) . . . . ?
Pd6 N11 C71 C72 163.2(14) . . . . ?
Pd6 N11 C71 C76 3(2) . . . . ?
Pd6 N12 C76 C71 26.0(19) . . . . ?
Pd6 N12 C76 C75 -155.8(13) . . . . ?
Pd6 N12 C77 C78 -174.9(19) . . . . ?
Pd7 N14 C90 C89 -156.6(12) . . . . ?
Pd7 N14 C90 C85 18.3(14) . . . . ?
Pd7 N14 C91 C92 170.7(12) . . . . ?
Pd7 N13 C85 C90 -8.4(13) . . . . ?
Pd7 N13 C85 C86 167.4(13) . . . . ?
Pd7 N13 C126 C123 54.9(17) . . . . ?
Pd9 N18 C119 C120 174.4(13) . . . . ?
Pd9 N18 C118 C117 -164.3(13) . . . . ?
Pd9 N18 C118 C113 14.2(17) . . . . ?
Pd9 N17 C113 C118 -8(2) . . . . ?
Pd9 N17 C113 C114 172.9(11) . . . . ?
Pd9 N17 C112 C109 47.7(18) . . . . ?
Pd8 N16 C105 C106 157.7(15) . . . . ?
Pd8 N16 C104 C103 -168.4(10) . . . . ?
Pd8 N16 C104 C99 15.0(12) . . . . ?
Pd8 N15 C99 C104 -9.0(17) . . . . ?
Pd8 N15 C99 C100 171.6(10) . . . . ?
Pd8 N15 C98 C95 54(2) . . . . ?
Pd10 N19 C127 C128 -171.9(17) . . . . ?
Pd10 N19 C127 C132 13(2) . . . . ?
Pd10 N19 C168 C165 -48.5(18) . . . . ?
Pd10 N20 C132 C127 -13(2) . . . . ?
Pd10 N20 C132 C131 164.2(13) . . . . ?
Pd10 N20 C133 C134 -172.1(11) . . . . ?
Pd11 N21 C140 C137 68.0(18) . . . . ?
Pd11 N21 C141 C142 162.9(14) . . . . ?
Pd11 N21 C141 C146 -16.2(17) . . . . ?
Pd11 N22 C146 C141 17.8(19) . . . . ?
Pd11 N22 C146 C145 -168.9(11) . . . . ?
Pd11 N22 C147 C148 58(2) . . . . ?
Pd12 N23 C154 C151 -48(3) . . . . ?
Pd12 N23 C155 C156 -163.8(10) . . . . ?
Pd12 N23 C155 C160 13.8(15) . . . . ?
Pd12 N24 C160 C155 -21.3(15) . . . . ?
Pd12 N24 C160 C159 161.6(11) . . . . ?
Pd12 N24 C161 C162 -179.1(15) . . . . ?
N2 C6 C5 C4 174.0(13) . . . . ?
N2 C6 C1 N1 8.9(18) . . . . ?
N2 C6 C1 C2 -176.3(12) . . . . ?
N1 C42 C39 C38 100.4(19) . . . . ?
N1 C42 C39 C40 -83(2) . . . . ?
N6 C34 C33 C32 171.9(18) . . . . ?
N6 C34 C29 N5 15(2) . . . . ?
N6 C34 C29 C30 -178.7(18) . . . . ?
N5 C28 C25 C24 88(2) . . . . ?
N5 C28 C25 C26 -83(3) . . . . ?
N4 C20 C19 C18 176.1(10) . . . . ?
N4 C20 C15 N3 6.0(11) . . . . ?
N4 C20 C15 C16 -176.2(10) . . . . ?
N3 C14 C11 C10 102.0(19) . . . . ?
N3 C14 C11 C12 -80(2) . . . . ?
N7 C43 C44 C45 -174(2) . . . . ?
N7 C43 C48 N8 -9(3) . . . . ?
N7 C43 C48 C47 166.6(18) . . . . ?
N8 C49 C50 C51 -81(2) . . . . ?
N8 C49 C50 C55 99.1(19) . . . . ?
N9 C57 C58 C59 177.1(12) . . . . ?
N9 C57 C62 N10 1.1(14) . . . . ?
N9 C57 C62 C61 -177.4(11) . . . . ?
N10 C63 C64 C65 -74(3) . . . . ?
N10 C63 C64 C69 111(3) . . . . ?
N11 C71 C72 C73 -159(3) . . . . ?
N11 C71 C76 N12 -20(2) . . . . ?
N11 C71 C76 C75 162(2) . . . . ?
N12 C77 C78 C83 93(3) . . . . ?
N12 C77 C78 C79 -84(3) . . . . ?
N14 C90 C89 C88 -178.9(14) . . . . ?
N14 C90 C85 N13 -6.8(17) . . . . ?
N14 C90 C85 C86 177.2(13) . . . . ?
N13 C126 C123 C124 80(2) . . . . ?
N13 C126 C123 C122 -95.3(18) . . . . ?
N18 C118 C117 C116 -176.5(18) . . . . ?
N18 C118 C113 N17 -4(2) . . . . ?
N18 C118 C113 C114 174.7(13) . . . . ?
N17 C112 C109 C110 89(2) . . . . ?
N17 C112 C109 C108 -92(2) . . . . ?
N16 C104 C103 C102 -175.8(12) . . . . ?
N16 C104 C99 N15 -4.0(18) . . . . ?
N16 C104 C99 C100 175.4(11) . . . . ?
N15 C98 C95 C96 78(2) . . . . ?
N15 C98 C95 C94 -101.9(17) . . . . ?
N19 C127 C128 C129 176(2) . . . . ?
N19 C127 C132 N20 0(3) . . . . ?
N19 C127 C132 C131 -177.3(16) . . . . ?
N20 C133 C134 C139 -101.2(19) . . . . ?
N20 C133 C134 C135 70(2) . . . . ?
N21 C141 C142 C143 178.7(19) . . . . ?
N21 C141 C146 N22 -2(2) . . . . ?
N21 C141 C146 C145 -175.4(14) . . . . ?
N22 C147 C148 C149 84(2) . . . . ?
N22 C147 C148 C153 -93(2) . . . . ?
N23 C155 C156 C157 177.6(18) . . . . ?
N23 C155 C160 N24 5.1(16) . . . . ?
N23 C155 C160 C159 -177.7(17) . . . . ?
N24 C161 C162 C167 -101.5(19) . . . . ?
N24 C161 C162 C163 74(2) . . . . ?
C6 N2 C7 C8 69(2) . . . . ?
C6 C5 C4 C3 4(2) . . . . ?
C5 C6 C1 N1 -169.6(13) . . . . ?
C5 C6 C1 C2 5(2) . . . . ?
C5 C4 C3 C2 1(2) . . . . ?
C4 C3 C2 C1 -3(2) . . . . ?
C3 C2 C1 N1 175.3(13) . . . . ?
C3 C2 C1 C6 0(2) . . . . ?
C1 N1 C42 C39 72.5(19) . . . . ?
C1 C6 C5 C4 -8(2) . . . . ?
C42 N1 C1 C6 -123.7(15) . . . . ?
C42 N1 C1 C2 61.4(18) . . . . ?
C42 C39 C40 C41 177.9(16) . . . . ?
C38 C39 C40 C41 -5(3) . . . . ?
C39 C38 C37 C36 -4(3) . . . . ?
C39 C40 C41 C36 1(3) . . . . ?
C40 C41 C36 C37 3(3) . . . . ?
C40 C41 C36 C35 174.6(17) . . . . ?
C41 C36 C37 C38 -1(2) . . . . ?
C41 C36 C35 N6 -97.3(19) . . . . ?
C37 C38 C39 C42 -176.0(16) . . . . ?
C37 C38 C39 C40 7(3) . . . . ?
C37 C36 C35 N6 75(2) . . . . ?
C35 N6 C34 C33 -73(2) . . . . ?
C35 N6 C34 C29 101.5(18) . . . . ?
C35 C36 C37 C38 -173.4(15) . . . . ?
C34 N6 C35 C36 63(2) . . . . ?
C34 C33 C32 C31 7(3) . . . . ?
C33 C34 C29 N5 -169.9(15) . . . . ?
C33 C34 C29 C30 -3(3) . . . . ?
C33 C32 C31 C30 -5(4) . . . . ?
C32 C31 C30 C29 -2(4) . . . . ?
C31 C30 C29 N5 171.1(19) . . . . ?
C31 C30 C29 C34 6(3) . . . . ?
C29 N5 C28 C25 76(2) . . . . ?
C29 C34 C33 C32 -3(3) . . . . ?
C28 N5 C29 C34 -127.5(16) . . . . ?
C28 N5 C29 C30 66(2) . . . . ?
C28 C25 C26 C27 174.8(18) . . . . ?
C23 C24 C25 C28 -176.9(16) . . . . ?
C23 C24 C25 C26 -5(3) . . . . ?
C23 C22 C21 N4 82.4(19) . . . . ?
C24 C23 C22 C27 -5(2) . . . . ?
C24 C23 C22 C21 177.5(14) . . . . ?
C24 C25 C26 C27 3(3) . . . . ?
C25 C26 C27 C22 -2(3) . . . . ?
C26 C27 C22 C23 3(2) . . . . ?
C26 C27 C22 C21 -179.2(15) . . . . ?
C27 C22 C21 N4 -95.4(19) . . . . ?
C22 C23 C24 C25 5(2) . . . . ?
C21 N4 C20 C19 -72.3(12) . . . . ?
C21 N4 C20 C15 103.9(11) . . . . ?
C20 N4 C21 C22 75.5(16) . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C20 C15 N3 -177.8(10) . . . . ?
C19 C20 C15 C16 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 N3 177.6(11) . . . . ?
C17 C16 C15 C20 0.0 . . . . ?
C15 N3 C14 C11 80(2) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C14 N3 C15 C20 -129.7(11) . . . . ?
C14 N3 C15 C16 52.6(14) . . . . ?
C14 C11 C12 C13 176.3(13) . . . . ?
C10 C11 C12 C13 -6(2) . . . . ?
C11 C10 C9 C8 5(2) . . . . ?
C11 C12 C13 C8 5(2) . . . . ?
C12 C13 C8 C9 0(2) . . . . ?
C12 C13 C8 C7 169.8(14) . . . . ?
C13 C8 C9 C10 -5(2) . . . . ?
C13 C8 C7 N2 -91.5(18) . . . . ?
C9 C10 C11 C14 178.6(14) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C9 C8 C7 N2 79(2) . . . . ?
C7 N2 C6 C5 -77.5(16) . . . . ?
C7 N2 C6 C1 104.0(15) . . . . ?
C7 C8 C9 C10 -175.0(13) . . . . ?
C43 N7 C84 C81 -73(2) . . . . ?
C43 C44 C45 C46 6(4) . . . . ?
C44 C43 C48 N8 -178.1(18) . . . . ?
C44 C43 C48 C47 -2(3) . . . . ?
C44 C45 C46 C47 1(3) . . . . ?
C45 C46 C47 C48 -9(3) . . . . ?
C46 C47 C48 N8 -175(2) . . . . ?
C46 C47 C48 C43 10(3) . . . . ?
C48 N8 C49 C50 -57.5(19) . . . . ?
C48 C43 C44 C45 -5(3) . . . . ?
C49 N8 C48 C43 -109.2(19) . . . . ?
C49 N8 C48 C47 75(2) . . . . ?
C49 C50 C55 C54 178.8(16) . . . . ?
C51 C50 C55 C54 -1(3) . . . . ?
C50 C51 C52 C53 6(3) . . . . ?
C50 C55 C54 C53 1(3) . . . . ?
C55 C54 C53 C52 2(3) . . . . ?
C55 C54 C53 C56 177.5(16) . . . . ?
C54 C53 C52 C51 -6(3) . . . . ?
C54 C53 C56 N9 92(2) . . . . ?
C52 C51 C50 C49 177.7(17) . . . . ?
C52 C51 C50 C55 -3(3) . . . . ?
C52 C53 C56 N9 -93(2) . . . . ?
C56 N9 C57 C58 65.3(14) . . . . ?
C56 N9 C57 C62 -117.4(11) . . . . ?
C56 C53 C52 C51 178.6(18) . . . . ?
C57 N9 C56 C53 61.3(17) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C57 C62 N10 178.5(13) . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 N10 -178.5(13) . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C62 N10 C63 C64 171.5(12) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C63 N10 C62 C57 112.2(11) . . . . ?
C63 N10 C62 C61 -69.3(14) . . . . ?
C63 C64 C69 C68 -179(3) . . . . ?
C65 C64 C69 C68 5(5) . . . . ?
C64 C65 C66 C67 -9(5) . . . . ?
C64 C69 C68 C67 -15(5) . . . . ?
C69 C68 C67 C66 11(5) . . . . ?
C69 C68 C67 C70 -171(3) . . . . ?
C68 C67 C66 C65 0(5) . . . . ?
C68 C67 C70 N11 103(4) . . . . ?
C66 C65 C64 C63 -169(3) . . . . ?
C66 C65 C64 C69 7(4) . . . . ?
C66 C67 C70 N11 -79(4) . . . . ?
C70 N11 C71 C72 -70(2) . . . . ?
C70 N11 C71 C76 129.1(16) . . . . ?
C70 C67 C66 C65 -178(3) . . . . ?
C71 N11 C70 C67 -89(3) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C71 C76 N12 178(2) . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 N12 -178(2) . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C76 N12 C77 C78 -57(3) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C77 N12 C76 C71 -97(2) . . . . ?
C77 N12 C76 C75 81(3) . . . . ?
C77 C78 C79 C80 175.0(16) . . . . ?
C83 C78 C79 C80 -1(2) . . . . ?
C78 C83 C82 C81 2(2) . . . . ?
C78 C79 C80 C81 0(2) . . . . ?
C79 C80 C81 C82 1(2) . . . . ?
C79 C80 C81 C84 179.3(15) . . . . ?
C80 C81 C82 C83 -3(2) . . . . ?
C80 C81 C84 N7 -89.6(18) . . . . ?
C82 C83 C78 C77 -176.3(17) . . . . ?
C82 C83 C78 C79 0(2) . . . . ?
C82 C81 C84 N7 88(2) . . . . ?
C84 N7 C43 C44 -74(2) . . . . ?
C84 N7 C43 C48 118(2) . . . . ?
C84 C81 C82 C83 179.5(15) . . . . ?
C90 N14 C91 C92 -66.4(18) . . . . ?
C90 C89 C88 C87 -3(3) . . . . ?
C89 C90 C85 N13 168.5(12) . . . . ?
C89 C90 C85 C86 -7(2) . . . . ?
C89 C88 C87 C86 0(3) . . . . ?
C88 C87 C86 C85 -2(3) . . . . ?
C87 C86 C85 N13 -170.1(14) . . . . ?
C87 C86 C85 C90 5(2) . . . . ?
C85 N13 C126 C123 -72.9(19) . . . . ?
C85 C90 C89 C88 6(2) . . . . ?
C126 N13 C85 C90 123.4(14) . . . . ?
C126 N13 C85 C86 -60.8(18) . . . . ?
C126 C123 C122 C121 179.4(15) . . . . ?
C124 C123 C122 C121 4(2) . . . . ?
C123 C124 C125 C120 1(2) . . . . ?
C123 C122 C121 C120 -6(3) . . . . ?
C122 C121 C120 C125 5(3) . . . . ?
C122 C121 C120 C119 178.6(16) . . . . ?
C121 C120 C125 C124 -2(2) . . . . ?
C121 C120 C119 N18 -72(2) . . . . ?
C125 C124 C123 C126 -176.9(15) . . . . ?
C125 C124 C123 C122 -2(2) . . . . ?
C125 C120 C119 N18 101.1(18) . . . . ?
C119 N18 C118 C117 71(2) . . . . ?
C119 N18 C118 C113 -110.3(15) . . . . ?
C119 C120 C125 C124 -176.2(14) . . . . ?
C118 N18 C119 C120 -64(2) . . . . ?
C118 C117 C116 C115 3(3) . . . . ?
C117 C118 C113 N17 174.5(15) . . . . ?
C117 C118 C113 C114 -7(2) . . . . ?
C117 C116 C115 C114 -8(3) . . . . ?
C116 C115 C114 C113 6(3) . . . . ?
C115 C114 C113 N17 -179.7(17) . . . . ?
C115 C114 C113 C118 1(3) . . . . ?
C113 N17 C112 C109 -73(2) . . . . ?
C113 C118 C117 C116 5(3) . . . . ?
C112 N17 C113 C118 119(2) . . . . ?
C112 N17 C113 C114 -59.9(18) . . . . ?
C112 C109 C108 C107 177.6(16) . . . . ?
C110 C109 C108 C107 -4(3) . . . . ?
C109 C110 C111 C106 -4(2) . . . . ?
C109 C108 C107 C106 5(3) . . . . ?
C108 C107 C106 C111 -5(3) . . . . ?
C108 C107 C106 C105 177.7(16) . . . . ?
C107 C106 C111 C110 5(2) . . . . ?
C107 C106 C105 N16 -82(2) . . . . ?
C111 C110 C109 C112 -177.7(16) . . . . ?
C111 C110 C109 C108 3(3) . . . . ?
C111 C106 C105 N16 101(2) . . . . ?
C105 N16 C104 C103 68.8(14) . . . . ?
C105 N16 C104 C99 -107.8(13) . . . . ?
C105 C106 C111 C110 -177.5(16) . . . . ?
C104 N16 C105 C106 -80.5(19) . . . . ?
C104 C103 C102 C101 0(2) . . . . ?
C103 C104 C99 N15 -179.7(15) . . . . ?
C103 C104 C99 C100 0(2) . . . . ?
C103 C102 C101 C100 1(3) . . . . ?
C102 C101 C100 C99 -2(2) . . . . ?
C101 C100 C99 N15 -179.0(15) . . . . ?
C101 C100 C99 C104 1.5(19) . . . . ?
C99 N15 C98 C95 -75(2) . . . . ?
C99 C104 C103 C102 0(2) . . . . ?
C98 N15 C99 C104 123.2(16) . . . . ?
C98 N15 C99 C100 -56.2(17) . . . . ?
C98 C95 C94 C93 -178.1(13) . . . . ?
C96 C95 C94 C93 2(2) . . . . ?
C95 C96 C97 C92 -7(2) . . . . ?
C95 C94 C93 C92 -4(2) . . . . ?
C94 C93 C92 C97 1(2) . . . . ?
C94 C93 C92 C91 -179.2(14) . . . . ?
C93 C92 C97 C96 4.8(19) . . . . ?
C93 C92 C91 N14 -86.1(18) . . . . ?
C97 C96 C95 C98 -176.2(12) . . . . ?
C97 C96 C95 C94 4(2) . . . . ?
C97 C92 C91 N14 93.7(16) . . . . ?
C91 N14 C90 C89 78.8(17) . . . . ?
C91 N14 C90 C85 -106.4(14) . . . . ?
C91 C92 C97 C96 -175.0(13) . . . . ?
C127 N19 C168 C165 77.0(19) . . . . ?
C127 C128 C129 C130 4(4) . . . . ?
C128 C127 C132 N20 -174.9(19) . . . . ?
C128 C127 C132 C131 8(3) . . . . ?
C128 C129 C130 C131 2(4) . . . . ?
C129 C130 C131 C132 -3(3) . . . . ?
C130 C131 C132 N20 -178.7(16) . . . . ?
C130 C131 C132 C127 -1(3) . . . . ?
C132 N20 C133 C134 70.4(18) . . . . ?
C132 C127 C128 C129 -9(3) . . . . ?
C133 N20 C132 C127 106.6(19) . . . . ?
C133 N20 C132 C131 -76.1(19) . . . . ?
C133 C134 C135 C136 -175.3(18) . . . . ?
C139 C134 C135 C136 -4(3) . . . . ?
C134 C139 C138 C137 -1(3) . . . . ?
C134 C135 C136 C137 2(3) . . . . ?
C135 C136 C137 C138 1(3) . . . . ?
C135 C136 C137 C140 -178.9(18) . . . . ?
C136 C137 C138 C139 -1(3) . . . . ?
C136 C137 C140 N21 86(2) . . . . ?
C138 C139 C134 C133 174.9(19) . . . . ?
C138 C139 C134 C135 4(3) . . . . ?
C138 C137 C140 N21 -94(2) . . . . ?
C140 N21 C141 C142 -66(2) . . . . ?
C140 N21 C141 C146 115.2(17) . . . . ?
C140 C137 C138 C139 178.6(17) . . . . ?
C141 N21 C140 C137 -57(2) . . . . ?
C141 C142 C143 C144 -4(3) . . . . ?
C142 C141 C146 N22 179.1(17) . . . . ?
C142 C141 C146 C145 5(2) . . . . ?
C142 C143 C144 C145 6(3) . . . . ?
C143 C144 C145 C146 -2(3) . . . . ?
C144 C145 C146 N22 -177.4(16) . . . . ?
C144 C145 C146 C141 -3(2) . . . . ?
C146 N22 C147 C148 178.4(17) . . . . ?
C146 C141 C142 C143 -2(3) . . . . ?
C147 N22 C146 C141 -109(2) . . . . ?
C147 N22 C146 C145 64(2) . . . . ?
C147 C148 C153 C152 177(2) . . . . ?
C152 C151 C150 C149 0.0 . . . . ?
C152 C151 C154 N23 -92(2) . . . . ?
C151 C152 C153 C148 0.0 . . . . ?
C151 C150 C149 C148 0.0 . . . . ?
C150 C151 C154 N23 85(2) . . . . ?
C150 C149 C148 C147 -177.6(19) . . . . ?
C150 C149 C148 C153 0.0 . . . . ?
C149 C148 C153 C152 0.0 . . . . ?
C153 C152 C151 C150 0.0 . . . . ?
C153 C152 C151 C154 176(2) . . . . ?
C154 N23 C155 C156 56(2) . . . . ?
C154 N23 C155 C160 -126.5(15) . . . . ?
C154 C151 C150 C149 -176.4(18) . . . . ?
C155 N23 C154 C151 84(2) . . . . ?
C155 C156 C157 C158 0.0 . . . . ?
C156 C155 C160 N24 -177.2(17) . . . . ?
C156 C155 C160 C159 0.0 . . . . ?
C156 C157 C158 C159 0.0 . . . . ?
C157 C158 C159 C160 0.0 . . . . ?
C158 C159 C160 N24 177.0(18) . . . . ?
C158 C159 C160 C155 0.0 . . . . ?
C160 N24 C161 C162 66(2) . . . . ?
C160 C155 C156 C157 0.0 . . . . ?
C161 N24 C160 C155 93.2(18) . . . . ?
C161 N24 C160 C159 -84(2) . . . . ?
C161 C162 C163 C164 -175.5(14) . . . . ?
C167 C162 C163 C164 0.0 . . . . ?
C162 C167 C166 C165 0.0 . . . . ?
C162 C163 C164 C165 0.0 . . . . ?
C163 C164 C165 C166 0.0 . . . . ?
C163 C164 C165 C168 180.0(13) . . . . ?
C164 C165 C166 C167 0.0 . . . . ?
C164 C165 C168 N19 90.3(15) . . . . ?
C166 C167 C162 C161 175.6(13) . . . . ?
C166 C167 C162 C163 0.0 . . . . ?
C166 C165 C168 N19 -89.8(15) . . . . ?
C168 N19 C127 C128 58(3) . . . . ?
C168 N19 C127 C132 -117.1(19) . . . . ?
C168 C165 C166 C167 -180.0(13) . . . . ?
C1A C2A C3A C8A 4(2) . . . . ?
C1A C2A C3A C4A 179.7(17) . . . . ?
C1A C2A C9A C10A 9(4) . . . . ?
C2A C1A N1A C8A -8(3) . . . . ?
C2A C3A C8A C7A 176.6(19) . . . . ?
C2A C3A C8A N1A -8.4(19) . . . . ?
C2A C3A C4A C5A -175(3) . . . . ?
C2A C9A C10A C11A 165(3) . . . . ?
C2A C9A C10A N2A -73(3) . . . . ?
C3A C2A C9A C10A -157(3) . . . . ?
C3A C8A C7A C6A 0.0 . . . . ?
C3A C8A N1A C1A 10(2) . . . . ?
C8A C3A C4A C5A 0.0 . . . . ?
C8A C7A C6A C5A 0.0 . . . . ?
C7A C8A N1A C1A -175.8(16) . . . . ?
C7A C6A C5A C4A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C4A C3A C8A C7A 0.0 . . . . ?
C4A C3A C8A N1A 174.9(19) . . . . ?
C9A C2A C3A C8A 171(2) . . . . ?
C9A C2A C3A C4A -13(4) . . . . ?
C9A C10A C11A O1A 94(11) . . . . ?
C9A C10A C11A O2A -85(8) . . . . ?
C9A C10A N2A C12A 168(3) . . . . ?
C13A C14A C15A C16A 164(4) . . . . ?
C13A C14A C19A C18A -165(4) . . . . ?
C14A C13A O4A C12A 67(6) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C14A C19A C18A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C14A 0.0 . . . . ?
C19A C14A C15A C16A 0.0 . . . . ?
C11A C10A N2A C12A -77(5) . . . . ?
N1A C1A C2A C3A 2(3) . . . . ?
N1A C1A C2A C9A -166(3) . . . . ?
N1A C8A C7A C6A -174(2) . . . . ?
N2A C10A C11A O1A -26(12) . . . . ?
N2A C10A C11A O2A 155(7) . . . . ?
N2A C12A O4A C13A -178(4) . . . . ?
O3A C12A N2A C10A -6(6) . . . . ?
O3A C12A O4A C13A -3(7) . . . . ?
O4A C12A N2A C10A 168(2) . . . . ?
O4A C13A C14A C15A -42(7) . . . . ?
O4A C13A C14A C19A 123(5) . . . . ?
C1B C2B C3B C8B -0.1(9) . . . . ?
C1B C2B C3B C4B -178.5(8) . . . . ?
C2B C1B N1B C8B -5.3(17) . . . . ?
C2B C3B C8B C7B -178.5(10) . . . . ?
C2B C3B C8B N1B -2.9(13) . . . . ?
C2B C3B C4B C5B 178.3(12) . . . . ?
C3B C8B C7B C6B 0.0 . . . . ?
C3B C8B N1B C1B 5.0(17) . . . . ?
C8B C3B C4B C5B 0.0 . . . . ?
C8B C7B C6B C5B 0.0 . . . . ?
C7B C8B N1B C1B 179.4(10) . . . . ?
C7B C6B C5B C4B 0.0 . . . . ?
C6B C5B C4B C3B 0.0 . . . . ?
C4B C3B C8B C7B 0.0 . . . . ?
C4B C3B C8B N1B 175.6(14) . . . . ?
C9B C2B C3B C8B -179.1(13) . . . . ?
C9B C2B C3B C4B 2.5(18) . . . . ?
N1B C1B C2B C3B 3.2(12) . . . . ?
N1B C1B C2B C9B -177.8(15) . . . . ?
N1B C8B C7B C6B -174(2) . . . . ?
C1C C2C C3C O2C 87(13) . . . . ?
C1C C2C C3C O3C -109(10) . . . . ?
C4C N1C C2C C1C -170(6) . . . . ?
C4C N1C C2C C3C -51(9) . . . . ?
C6C C5C O5C C4C -173(3) . . . . ?
C7C C5C O5C C4C 67(4) . . . . ?
C8C C5C O5C C4C -53(4) . . . . ?
N1C C4C O5C C5C 176(4) . . . . ?
N1C C2C C3C O2C -35(15) . . . . ?
N1C C2C C3C O3C 130(8) . . . . ?
O1C C1C C2C N1C -40(7) . . . . ?
O1C C1C C2C C3C -157(6) . . . . ?
O4C C4C N1C C2C 134(7) . . . . ?
O4C C4C O5C C5C -4(5) . . . . ?
O5C C4C N1C C2C -46(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.80(5)
2 0.20(5)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Z-Trp-Z-Ser@MMF
_database_code_depnum_ccdc_archive 'CCDC 2255579'
loop_
_audit_author_name
_audit_author_address
'Shohei Tashiro'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_audit_creation_date             2022-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'1.122(C11 H11 N O5), 0.374(C8 H6 N), 0.504(C13 H10 N2 O4), 4(C42 H42 Cl6 N6 Pd3), 5.126(C2 H3 N), 2.998(O)'
_chemical_formula_sum            'C200.14 H203.01 Cl24 N31.63 O10.62 Pd12'
_chemical_formula_weight         5349.03
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.3191(3)
_cell_length_b                   52.5328(10)
_cell_length_c                   19.6294(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.2340(10)
_cell_angle_gamma                90
_cell_volume                     14762.3(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    95028
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.685
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5341
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            143503
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.050
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                48504
_reflns_number_total             66960
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2008)'
_refine_diff_density_max         2.683
_refine_diff_density_min         -2.667
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2490
_refine_ls_number_reflns         66960
_refine_ls_number_restraints     1779
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1340P)²+16.5433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2229
_refine_special_details          
;
The occupancy of the guest molecules were refined using free variables.
Based on an assumption that Z-Trp-OH and Z-Ser-OH on the same side
cannot coexist sterically, the sum of their occupancies was optimized to be 
1. The structure of the guests was partially assigned based on the electron
density map. For instance, the phenyl group and the part other than the
indole ring were not observed on Z-Trp-OH trapped in the (M)- and (P)-
sides, respectively. In contrast, the structure of Z-Ser-OH trapped in the
both sides were fully assigned. These missing parts are considered to be 
severely disordered in the void due to the lack of strong interactions with 
the pore surfaces. On the other hand, the existence and the structure of the 
guests were strongly supported by the electron density map, although some 
restraints and constraints were applied to the structure.

The occupancy of solvents such as water and acetonitrile was set to 1, 0.75, 
or 0.5 based on the Ueq value, except for a site occupied by disordered waters 
and acetonitrile molecules. Hydrogen atoms of water molecules could not be 
located in the difference electron density maps.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.83(4)
 0.17(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H2SA,H2SB,H2SC} of C2S, {H6SA,H6SB,H6SC} of C6S, {H12D,
  H12E,H12F} of C12S, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  {H4SA,H4SB,H4SC} of C4S, {H10G,H10H,H10I} of C10S, {H8SA,H8SB,H8SC} of C8S
3. Restrained distances
 C7S-C8S
 1.45 with sigma of 0.02
 C9S-C10S
 1.45 with sigma of 0.02
 N5S-C9S
 1.15 with sigma of 0.02
 C7S-N4S
 1.15 with sigma of 0.02
 C9A-C10A
 1.5 with sigma of 0.02
 C10A-C11A
 1.5 with sigma of 0.02
 C11A-O2A
 1.5 with sigma of 0.02
 C2B-N1B
 2.35 with sigma of 0.02
 C1B-C3B
 2.4 with sigma of 0.02
 C71-N11 = C76-N12 = C70-N11 = C77-N12
 1.5 with sigma of 0.01
 C154-N23 = C161-N24 = C155-N23 = C160-N24
 1.5 with sigma of 0.01
 N23-N24
 2.8 with sigma of 0.02
 N23-Pd12 = N24-Pd12
 2 with sigma of 0.02
 C141-N21 = C146-N22 = C140-N21 = C147-N22
 1.5 with sigma of 0.01
 N21-N22
 2.8 with sigma of 0.01
 N21-Pd11 = N22-Pd11
 2 with sigma of 0.01
 C43-N7 = C48-N8 = C84-N7 = C49-N8
 1.5 with sigma of 0.01
 N7-N8
 2.8 with sigma of 0.01
 N7-Pd4 = N8-Pd4
 2 with sigma of 0.01
 N11-N12
 2.8 with sigma of 0.01
 N11-Pd6 = N12-Pd6
 2 with sigma of 0.01
 C2C-N1C
 1.47 with sigma of 0.01
 C1C-C2C
 1.53 with sigma of 0.01
 C2C-C3C
 1.53 with sigma of 0.01
 C2D-C3D
 1.53 with sigma of 0.02
 N1B-C1B \\sim C1B-C2B \\sim C2B-C3B \\sim C3B-C8B \\sim C8B-N1B
 with sigma of 0.01
4. Restrained planarity
 N1B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B
 with sigma of 0.1
 N1A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A
 with sigma of 0.1
 C10A, C11A, O1A, O2A
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
N2S \\sim C3S \\sim C4S: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
C9A \\sim C10A \\sim N2A \\sim C12A \\sim O4A \\sim C13A \\sim C11A \\sim O3A
\\sim O2A \\sim O1A: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
N4S \\sim C7S \\sim C8S: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
C6B \\sim C5B \\sim C4B \\sim C3B \\sim C8B \\sim C7B \\sim N1B \\sim C1B \\sim
C2B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.7A
C2A \\sim C1A \\sim N1A \\sim C8A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim
C7A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.7A
C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim N15 \\sim N16:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
N3 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim N4: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C9C \\sim C8C \\sim C7C \\sim C6C \\sim C11C \\sim C10C: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C5D \\sim O5D \\sim C4D \\sim O4D \\sim N1D \\sim C2D \\sim C3D \\sim O3D \\sim
O2D \\sim C1D \\sim O1D: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
C5C \\sim O5C \\sim C4C \\sim O4C \\sim N1C \\sim O1C \\sim C1C \\sim C2C \\sim
C3C \\sim O2C \\sim O3C: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
C9D \\sim C8D \\sim C7D \\sim C6D \\sim C11D \\sim C10D: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C146 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145 \\sim N22 \\sim
N21: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within
1.7A
C14 \\sim C11 \\sim C12 \\sim C13 \\sim C8 \\sim C9 \\sim C10: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C70 \\sim N11 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim
N12: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
1.7A
Uanis(C9A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O2A)
\\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C12A) \\sim Ueq,
Uanis(O4A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(O3A) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C146) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4W) \\sim Ueq, Uanis(N2S) \\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C4S)
\\sim Ueq, Uanis(O5W) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
6. Rigid body (RIGU) restrains
 C4S, C3S, N2S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N5S, C9S, C10S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N4S, C7S, C8S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C9A, C10A, C11A, O2A, O1A, N2A, C12A, O3A, O4A, C13A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9A, C2A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C6A, C5A, C4A, C3A, C8A, C7A, N1A, C1A, C2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N10, C62, C61, C60, C59, C58, C57, N9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C1B, C2B, N1B, C8B, C3B, C4B, C5B, C6B, C7B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N16, C104, C103, C102, C101, C100, C99, N15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3, C15, C16, C17, C18, C19, C20, N4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N12, C76, C75, C74, C73, C72, C71, N11, C77, C70
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O1D, C1D, C2D, C3D, O3D, O2D, N1D, O4D, C4D, O5D, C5D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N24, C160, C159, C158, C157, C156, C155, N23, C154
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C6C, C11C, C10C, C9C, C8C, C7C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C6D, C7D, C8D, C9D, C10D, C11D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C5C, O5C, C4C, O4C, N1C, C2C, C1C, O1C, C3C, O3C, O2C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C92, C93, C94, C95, C96, C97
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C7, C8, C13, C12, C11, C10, C9, C14
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C168, N19, C127, C128, C129, C130, C131, C132, N20
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N22, C146, C145, C144, C143, C142, C141, N21
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C67, C66, C65, C64, C69, C68
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
7. Others
 Sof(N1A)=Sof(H1A)=Sof(C1A)=Sof(H1AA)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(H4AA)=
 Sof(C5A)=Sof(H5AA)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7AA)=Sof(C8A)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10D)=Sof(C12A)=Sof(C13A)=Sof(C11A)=Sof(O2A)=
 Sof(O3A)=Sof(O4A)=Sof(O1A)=Sof(N2A)=Sof(H2AA)=1-FVAR(1)
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C2C)=Sof(H2C)=Sof(C3C)=Sof(C4C)=Sof(C5C)=
 Sof(H5CA)=Sof(H5CB)=Sof(C6C)=Sof(C11C)=Sof(H11E)=Sof(C10C)=Sof(H10E)=Sof(C9C)=
 Sof(H9C)=Sof(C8C)=Sof(H8C)=Sof(C7C)=Sof(H7C)=Sof(O1C)=Sof(O3C)=Sof(O2C)=
 Sof(O4C)=Sof(O5C)=Sof(N1C)=Sof(H1C)=FVAR(1)
 Sof(N1B)=Sof(H1B)=Sof(C1B)=Sof(H1BA)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7BA)=Sof(C8B)=Sof(O5W)=
 Sof(O4W)=1-FVAR(2)
 Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C2D)=Sof(H2D)=Sof(C3D)=Sof(C4D)=Sof(C5D)=
 Sof(H5DA)=Sof(H5DB)=Sof(C6D)=Sof(C7D)=Sof(H7D)=Sof(C8D)=Sof(H8D)=Sof(C9D)=
 Sof(H9D)=Sof(C10D)=Sof(H10F)=Sof(C11D)=Sof(H11F)=Sof(O1D)=Sof(O2D)=Sof(O3D)=
 Sof(O4D)=Sof(O5D)=Sof(N1D)=Sof(H1D)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=
 Sof(C3S)=Sof(N2S)=FVAR(2)
 Fixed Sof: O3W(0.5) O2W(0.75) C8S(0.5) H8SA(0.5) H8SB(0.5) H8SC(0.5) C7S(0.5)
 N4S(0.5)
8.a Ternary CH refined with riding coordinates:
 C2C(H2C), C2D(H2D), C10A(H10D), N14(H14), N13(H13), N18(H18), N17(H17),
 N16(H16), N15(H15), N19(H19), N20(H20), N21(H21), N22(H22), N23(H23), N24(H24),
  N2(H2), N1(H1), N6(H6), N5(H5), N4(H4), N3(H3), N7(H7), N8(H8), N9(H9A),
 N10(H10C), N11(H11), N12(H12C)
8.b Secondary CH2 refined with riding coordinates:
 C1C(H1CA,H1CB), C5C(H5CA,H5CB), C1D(H1DA,H1DB), C5D(H5DA,H5DB), C9A(H9AA,
 H9AB), C126(H12A,H12B), C119(H11A,H11B), C112(H11C,H11D), C105(H10A,H10B),
 C98(H98A,H98B), C91(H91A,H91B), C133(H13A,H13B), C140(H14A,H14B), C147(H14C,
 H14D), C154(H15A,H15B), C161(H16A,H16B), C168(H16C,H16D), C42(H42A,H42B),
 C35(H35A,H35B), C28(H28A,H28B), C21(H21A,H21B), C14(H14E,H14F), C7(H7A,H7B),
 C49(H49A,H49B), C56(H56A,H56B), C63(H63A,H63B), C70(H70A,H70B), C77(H77A,H77B),
  C84(H84A,H84B)
8.c Me refined as rotating group:
 C10S(H10G,H10H,H10I)
8.d Aromatic/amide H refined with riding coordinates:
 C11C(H11E), C10C(H10E), C9C(H9C), C8C(H8C), C7C(H7C), N1C(H1C), C7D(H7D),
 C8D(H8D), C9D(H9D), C10D(H10F), C11D(H11F), N1D(H1D), N1B(H1B), C1B(H1BA),
 C4B(H4B), C5B(H5B), C6B(H6B), C7B(H7BA), N1A(H1A), C1A(H1AA), C4A(H4AA),
 C5A(H5AA), C6A(H6A), C7A(H7AA), N2A(H2AA), C89(H89), C88(H88), C87(H87),
 C86(H86), C122(H122), C124(H124), C125(H125), C121(H121), C117(H117),
 C116(H116), C115(H115), C114(H114), C107(H107), C108(H108), C110(H110),
 C111(H111), C103(H103), C102(H102), C101(H101), C100(H100), C94(H94), C96(H96),
  C97(H97), C93(H93), C128(H128), C129(H129), C130(H130), C131(H131),
 C135(H135), C139(H139), C138(H138), C136(H136), C142(H142), C143(H143),
 C144(H144), C145(H145), C149(H149), C153(H153), C152(H152), C150(H150),
 C156(H156), C157(H157), C158(H158), C159(H159), C167(H167), C163(H163),
 C164(H164), C166(H166), C5(H5A), C4(H4A), C3(H3A), C2(H2A), C40(H40), C38(H38),
  C37(H37), C41(H41), C33(H33), C32(H32), C31(H31), C30(H30), C26(H26),
 C24(H24A), C23(H23A), C27(H27), C19(H19A), C18(H18A), C17(H17A), C16(H16E),
 C12(H12), C10(H10), C9(H9), C13(H13C), C44(H44), C45(H45), C46(H46), C47(H47),
 C55(H55), C51(H51), C52(H52), C54(H54), C58(H58), C59(H59), C60(H60), C61(H61),
  C69(H69), C65(H65), C66(H66), C68(H68), C72(H72), C73(H73), C74(H74),
 C75(H75), C83(H83), C79(H79), C80(H80), C82(H82)
8.e Fitted hexagon refined as free rotating group:
 C6C(C11C,C10C,C9C,C8C,C7C), C6D(C7D,C8D,C9D,C10D,C11D), C3B(C4B,C5B,C6B,C7B,
 C8B), C3A(C4A,C5A,C6A,C7A,C8A), C90(C89,C88,C87,C86,C85), C122(C123,C124,C125,
 C120,C121), C118(C117,C116,C115,C114,C113), C107(C108,C109,C110,C111,C106),
 C104(C103,C102,C101,C100,C99), C94(C95,C96,C97,C92,C93), C127(C128,C129,C130,
 C131,C132), C135(C134,C139,C138,C137,C136), C141(C142,C143,C144,C145,C146),
 C149(C148,C153,C152,C151,C150), C155(C156,C157,C158,C159,C160), C167(C162,C163,
 C164,C165,C166), C6(C5,C4,C3,C2,C1), C40(C39,C38,C37,C36,C41), C34(C33,C32,C31,
 C30,C29), C26(C25,C24,C23,C22,C27), C20(C19,C18,C17,C16,C15), C12(C11,C10,C9,
 C8,C13), C43(C44,C45,C46,C47,C48), C55(C50,C51,C52,C53,C54), C57(C58,C59,C60,
 C61,C62), C69(C64,C65,C66,C67,C68), C71(C72,C73,C74,C75,C76), C83(C78,C79,C80,
 C81,C82)
8.f Idealised Me refined with riding coordinates:
 C8S(H8SA,H8SB,H8SC)
8.g Idealised Me refined as rotating group:
 C4S(H4SA,H4SB,H4SC), C2S(H2SA,H2SB,H2SC), C6S(H6SA,H6SB,H6SC), C12S(H12D,H12E,
 H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1C C 1.785(2) 0.1828(6) 0.0105(17) 0.071(5) Uani 0.496(8) 1 d D U P . .
H1CA H 1.745124 0.167917 0.020089 0.086 Uiso 0.496(8) 1 calc R U P . .
H1CB H 1.847496 0.176454 -0.002977 0.086 Uiso 0.496(8) 1 calc R U P . .
C2C C 1.742(2) 0.1990(7) -0.0462(17) 0.088(5) Uani 0.496(8) 1 d D U P . .
H2C H 1.778715 0.214673 -0.055752 0.105 Uiso 0.496(8) 1 calc R U P . .
C3C C 1.752(4) 0.1786(8) -0.102(2) 0.103(6) Uani 0.496(8) 1 d D U P . .
C4C C 1.591(3) 0.2198(9) -0.067(2) 0.079(5) Uani 0.496(8) 1 d . U P . .
C5C C 1.452(3) 0.2398(9) -0.091(2) 0.089(7) Uani 0.496(8) 1 d . U P . .
H5CA H 1.450097 0.238470 -0.141738 0.107 Uiso 0.496(8) 1 calc R U P . .
H5CB H 1.480710 0.256214 -0.077874 0.107 Uiso 0.496(8) 1 calc R U P . .
C6C C 1.3464(14) 0.2366(5) -0.0595(14) 0.070(6) Uani 0.496(8) 1 d G U P . .
C11C C 1.2899(18) 0.2574(4) -0.0754(13) 0.075(6) Uani 0.496(8) 1 d G U P . .
H11E H 1.311208 0.270065 -0.105855 0.090 Uiso 0.496(8) 1 calc R U P . .
C10C C 1.2024(17) 0.2596(4) -0.0468(14) 0.080(6) Uani 0.496(8) 1 d G U P . .
H10E H 1.163814 0.273788 -0.057612 0.096 Uiso 0.496(8) 1 calc R U P . .
C9C C 1.1713(15) 0.2410(5) -0.0022(14) 0.083(6) Uani 0.496(8) 1 d G U P . .
H9C H 1.111434 0.242517 0.017376 0.099 Uiso 0.496(8) 1 calc R U P . .
C8C C 1.2277(18) 0.2202(5) 0.0137(12) 0.078(6) Uani 0.496(8) 1 d G U P . .
H8C H 1.206449 0.207522 0.044123 0.094 Uiso 0.496(8) 1 calc R U P . .
C7C C 1.3153(16) 0.2180(4) -0.0150(14) 0.072(6) Uani 0.496(8) 1 d G U P . .
H7C H 1.353843 0.203798 -0.004119 0.087 Uiso 0.496(8) 1 calc R U P . .
O1C O 1.7946(16) 0.1991(6) 0.0714(14) 0.063(6) Uani 0.496(8) 1 d . U P . .
O3C O 1.684(3) 0.1727(7) -0.1413(19) 0.131(9) Uani 0.496(8) 1 d . U P . .
O2C O 1.810(3) 0.1679(7) -0.1208(19) 0.135(9) Uani 0.496(8) 1 d . U P . .
O4C O 1.6268(19) 0.2351(5) -0.1093(14) 0.084(6) Uani 0.496(8) 1 d . U P . .
O5C O 1.499(2) 0.2192(6) -0.0614(16) 0.086(6) Uani 0.496(8) 1 d . U P . .
N1C N 1.644(2) 0.2046(7) -0.0272(18) 0.081(5) Uani 0.496(8) 1 d D U P . .
H1C H 1.621382 0.198013 0.010180 0.097 Uiso 0.496(8) 1 calc R U P . .
C1D C 1.726(2) 0.6354(7) -0.016(2) 0.096(6) Uani 0.626(10) 1 d . U P . .
H1DA H 1.663858 0.640603 -0.000699 0.115 Uiso 0.626(10) 1 calc R U P . .
H1DB H 1.762584 0.651332 -0.021213 0.115 Uiso 0.626(10) 1 calc R U P . .
C2D C 1.771(2) 0.6214(7) 0.042(2) 0.101(5) Uani 0.626(10) 1 d D U P . .
H2D H 1.767975 0.632513 0.083783 0.121 Uiso 0.626(10) 1 calc R U P . .
C3D C 1.713(2) 0.5973(8) 0.055(2) 0.117(6) Uani 0.626(10) 1 d D U P . .
C4D C 1.923(3) 0.6065(9) 0.0803(19) 0.093(5) Uani 0.626(10) 1 d . U P . .
C5D C 2.073(2) 0.5944(8) 0.0871(18) 0.096(7) Uani 0.626(10) 1 d . U P . .
H5DA H 2.050964 0.578227 0.106962 0.115 Uiso 0.626(10) 1 calc R U P . .
H5DB H 2.083049 0.606372 0.125635 0.115 Uiso 0.626(10) 1 calc R U P . .
C6D C 2.1681(16) 0.5892(6) 0.0568(14) 0.108(8) Uani 0.626(10) 1 d G U P . .
C7D C 2.1974(18) 0.6076(5) 0.0110(14) 0.111(8) Uani 0.626(10) 1 d G U P . .
H7D H 2.163394 0.623064 0.005973 0.133 Uiso 0.626(10) 1 calc R U P . .
C8D C 2.2763(19) 0.6034(5) -0.0274(12) 0.113(8) Uani 0.626(10) 1 d G U P . .
H8D H 2.296275 0.615961 -0.058705 0.135 Uiso 0.626(10) 1 calc R U P . .
C9D C 2.3260(16) 0.5808(5) -0.0200(13) 0.109(8) Uani 0.626(10) 1 d G U P . .
H9D H 2.379933 0.577920 -0.046267 0.131 Uiso 0.626(10) 1 calc R U P . .
C10D C 2.2967(19) 0.5624(5) 0.0258(14) 0.114(8) Uani 0.626(10) 1 d G U P . .
H10F H 2.330714 0.546982 0.030849 0.137 Uiso 0.626(10) 1 calc R U P . .
C11D C 2.218(2) 0.5666(5) 0.0642(13) 0.112(8) Uani 0.626(10) 1 d G U P . .
H11F H 2.197833 0.554085 0.095527 0.134 Uiso 0.626(10) 1 calc R U P . .
O1D O 1.7128(15) 0.6271(5) -0.0777(14) 0.077(5) Uani 0.626(10) 1 d . U P . .
O2D O 1.6169(17) 0.6007(6) 0.0665(17) 0.142(8) Uani 0.626(10) 1 d . U P . .
O3D O 1.7330(17) 0.5765(6) 0.0433(16) 0.124(8) Uani 0.626(10) 1 d . U P . .
O4D O 1.8992(18) 0.6017(7) 0.1337(13) 0.123(8) Uani 0.626(10) 1 d . U P . .
O5D O 2.0077(16) 0.6030(5) 0.0523(12) 0.085(5) Uani 0.626(10) 1 d . U P . .
N1D N 1.8611(19) 0.6157(6) 0.0323(15) 0.088(5) Uani 0.626(10) 1 d . U P . .
H1D H 1.882078 0.618162 -0.008971 0.106 Uiso 0.626(10) 1 calc R U P . .
N1B N 1.458(2) 0.4810(7) -0.6057(17) 0.100(9) Uani 0.374(10) 1 d D U P . .
H1B H 1.442815 0.465425 -0.617639 0.120 Uiso 0.374(10) 1 calc R U P . .
C1B C 1.421(2) 0.5041(8) -0.6309(18) 0.102(9) Uani 0.374(10) 1 d D U P . .
H1BA H 1.372729 0.505887 -0.664679 0.123 Uiso 0.374(10) 1 calc R U P . .
C2B C 1.468(3) 0.5242(6) -0.5966(19) 0.109(9) Uani 0.374(10) 1 d D U P . .
C3B C 1.535(2) 0.5150(7) -0.5487(18) 0.111(9) Uani 0.374(10) 1 d DG U P . .
C4B C 1.601(3) 0.5249(6) -0.503(2) 0.120(9) Uani 0.374(10) 1 d G U P . .
H4B H 1.606576 0.542763 -0.497331 0.143 Uiso 0.374(10) 1 calc R U P . .
C5B C 1.658(2) 0.5085(8) -0.4650(18) 0.119(10) Uani 0.374(10) 1 d G U P . .
H5B H 1.702949 0.515294 -0.433639 0.143 Uiso 0.374(10) 1 calc R U P . .
C6B C 1.649(2) 0.4824(7) -0.4730(19) 0.112(9) Uani 0.374(10) 1 d G U P . .
H6B H 1.688506 0.471205 -0.447189 0.134 Uiso 0.374(10) 1 calc R U P . .
C7B C 1.584(3) 0.4725(5) -0.519(2) 0.099(9) Uani 0.374(10) 1 d G U P . .
H7BA H 1.577690 0.454585 -0.524432 0.119 Uiso 0.374(10) 1 calc R U P . .
C8B C 1.526(2) 0.4888(7) -0.5568(16) 0.102(9) Uani 0.374(10) 1 d DG U P . .
N1A N 1.0376(18) 0.3451(5) -0.4083(12) 0.062(4) Uani 0.504(8) 1 d . U P . .
H1A H 1.061836 0.360454 -0.409368 0.075 Uiso 0.504(8) 1 calc R U P . .
C1A C 1.076(2) 0.3265(6) -0.3665(15) 0.065(5) Uani 0.504(8) 1 d . U P . .
H1AA H 1.129225 0.327463 -0.336488 0.078 Uiso 0.504(8) 1 calc R U P . .
C2A C 1.013(2) 0.3047(6) -0.3815(15) 0.064(4) Uani 0.504(8) 1 d . U P . .
C3A C 0.9431(13) 0.3143(4) -0.4312(8) 0.061(4) Uani 0.504(8) 1 d G U P . .
C4A C 0.8663(14) 0.3029(3) -0.4630(10) 0.068(5) Uani 0.504(8) 1 d G U P . .
H4AA H 0.851206 0.285666 -0.452896 0.081 Uiso 0.504(8) 1 calc R U P . .
C5A C 0.8116(12) 0.3165(4) -0.5095(10) 0.069(5) Uani 0.504(8) 1 d G U P . .
H5AA H 0.759073 0.308680 -0.531171 0.083 Uiso 0.504(8) 1 calc R U P . .
C6A C 0.8336(14) 0.3417(4) -0.5242(9) 0.068(5) Uani 0.504(8) 1 d G U P . .
H6A H 0.796227 0.351009 -0.555956 0.081 Uiso 0.504(8) 1 calc R U P . .
C7A C 0.9104(14) 0.3531(3) -0.4924(10) 0.055(4) Uani 0.504(8) 1 d G U P . .
H7AA H 0.925515 0.370325 -0.502468 0.066 Uiso 0.504(8) 1 calc R U P . .
C8A C 0.9652(12) 0.3395(4) -0.4459(9) 0.057(4) Uani 0.504(8) 1 d G U P . .
C9A C 1.015(4) 0.2775(8) -0.353(2) 0.113(7) Uani 0.504(8) 1 d D U P . .
H9AA H 0.951049 0.271483 -0.343821 0.135 Uiso 0.504(8) 1 calc R U P . .
H9AB H 1.043459 0.265720 -0.386272 0.135 Uiso 0.504(8) 1 calc R U P . .
C10A C 1.073(4) 0.2782(9) -0.288(2) 0.118(6) Uani 0.504(8) 1 d D U P . .
H10D H 1.058481 0.294573 -0.264484 0.142 Uiso 0.504(8) 1 calc R U P . .
C12A C 1.237(5) 0.2845(10) -0.254(3) 0.116(6) Uani 0.504(8) 1 d . U P . .
C13A C 1.396(4) 0.2809(10) -0.218(3) 0.114(10) Uani 0.504(8) 1 d . U P . .
C11A C 1.040(3) 0.2573(8) -0.2437(18) 0.128(7) Uani 0.504(8) 1 d D U P . .
O2A O 0.969(3) 0.2670(7) -0.197(2) 0.142(10) Uani 0.504(8) 1 d D U P . .
O3A O 1.221(2) 0.2897(5) -0.2038(18) 0.107(7) Uani 0.504(8) 1 d . U P . .
O4A O 1.314(3) 0.2770(6) -0.2721(19) 0.121(7) Uani 0.504(8) 1 d . U P . .
O1A O 1.082(3) 0.2342(7) -0.248(2) 0.145(10) Uani 0.504(8) 1 d . U P . .
N2A N 1.175(3) 0.2778(7) -0.299(2) 0.116(6) Uani 0.504(8) 1 d . U P . .
H2AA H 1.194114 0.272678 -0.338700 0.139 Uiso 0.504(8) 1 calc R U P . .
Pd7 Pd 1.23673(7) 0.40206(2) -0.08447(4) 0.0282(2) Uani 1 1 d . . . . .
Pd9 Pd 1.42168(8) 0.39936(3) -0.53426(5) 0.0374(3) Uani 1 1 d . . . . .
Pd8 Pd 1.84503(7) 0.43568(2) -0.21386(5) 0.0356(3) Uani 1 1 d . . . . .
Pd10 Pd 1.53365(8) 0.48990(2) -0.06693(6) 0.0387(3) Uani 1 1 d . . . . .
Pd11 Pd 1.01503(12) 0.57627(3) -0.30203(7) 0.0593(4) Uani 1 1 d D . . . .
Pd12 Pd 1.47652(16) 0.66039(3) -0.15798(11) 0.0877(6) Uani 1 1 d D . . . .
Pd1 Pd 1.26062(7) 0.42358(2) 0.07904(5) 0.0290(2) Uani 1 1 d . . . . .
Pd3 Pd 1.07579(8) 0.42729(2) 0.52878(5) 0.0365(3) Uani 1 1 d . . . . .
Pd2 Pd 0.65258(7) 0.38998(2) 0.20910(5) 0.0354(3) Uani 1 1 d . . . . .
Pd4 Pd 0.96541(8) 0.33563(2) 0.06217(6) 0.0387(3) Uani 1 1 d D . . . .
Pd5 Pd 1.48519(12) 0.25056(3) 0.29916(7) 0.0559(4) Uani 1 1 d . . . . .
Pd6 Pd 1.02850(14) 0.16475(4) 0.15779(12) 0.0893(6) Uani 1 1 d D . . . .
Cl14 Cl 1.2632(3) 0.44569(7) -0.08096(17) 0.0356(8) Uani 1 1 d . . . . .
Cl13 Cl 1.0765(2) 0.40623(8) -0.08088(16) 0.0355(8) Uani 1 1 d . . . . .
Cl18 Cl 1.3589(3) 0.43842(9) -0.50701(19) 0.0462(9) Uani 1 1 d . . . . .
Cl17 Cl 1.4970(3) 0.41548(8) -0.62768(17) 0.0444(9) Uani 1 1 d . . . . .
Cl16 Cl 1.8142(3) 0.46716(9) -0.29297(19) 0.0475(10) Uani 1 1 d . . . . .
Cl15 Cl 1.8769(3) 0.46427(8) -0.1286(2) 0.0469(9) Uani 1 1 d . . . . .
Cl19 Cl 1.6724(3) 0.48885(10) -0.0049(2) 0.0511(10) Uani 1 1 d . . . . .
Cl20 Cl 1.4447(3) 0.49609(9) 0.02724(19) 0.0476(10) Uani 1 1 d . . . . .
Cl21 Cl 0.9821(6) 0.56364(12) -0.4113(3) 0.096(2) Uani 1 1 d . . . . .
Cl22 Cl 1.0542(5) 0.61654(11) -0.3382(3) 0.0832(18) Uani 1 1 d . . . . .
Cl23 Cl 1.3955(3) 0.69913(10) -0.1595(3) 0.0797(16) Uani 1 1 d . . . . .
Cl24 Cl 1.4787(4) 0.65713(12) -0.0402(3) 0.0917(18) Uani 1 1 d . . . . .
Cl2 Cl 1.2351(2) 0.38009(8) 0.07667(16) 0.0340(8) Uani 1 1 d . . . . .
Cl1 Cl 1.4207(2) 0.41962(8) 0.07535(16) 0.0357(8) Uani 1 1 d . . . . .
Cl6 Cl 1.1383(3) 0.38857(8) 0.50000(18) 0.0440(9) Uani 1 1 d . . . . .
Cl5 Cl 1.0026(3) 0.41088(8) 0.62270(17) 0.0452(9) Uani 1 1 d . . . . .
Cl4 Cl 0.6837(3) 0.35825(9) 0.28739(19) 0.0450(9) Uani 1 1 d . . . . .
Cl3 Cl 0.6201(3) 0.36135(9) 0.12375(18) 0.0481(10) Uani 1 1 d . . . . .
Cl7 Cl 0.8272(3) 0.33671(10) 0.0010(2) 0.0497(10) Uani 1 1 d . . . . .
Cl8 Cl 1.0542(3) 0.32939(9) -0.03275(19) 0.0449(9) Uani 1 1 d . . . . .
Cl9 Cl 1.5234(4) 0.26384(11) 0.4079(3) 0.0728(14) Uani 1 1 d . . . . .
Cl10 Cl 1.4460(5) 0.21050(10) 0.3366(3) 0.0750(16) Uani 1 1 d . . . . .
Cl11 Cl 1.1023(6) 0.12643(12) 0.1570(5) 0.141(4) Uani 1 1 d . . . . .
Cl12 Cl 1.0259(7) 0.1668(2) 0.0415(5) 0.149(4) Uani 1 1 d . . . . .
N14 N 1.3745(7) 0.3952(2) -0.0750(5) 0.032(3) Uani 1 1 d . . . . .
H14 H 1.398505 0.405763 -0.036114 0.038 Uiso 1 1 calc R U . . .
N13 N 1.2258(8) 0.3633(2) -0.0925(5) 0.029(2) Uani 1 1 d . . . . .
H13 H 1.179845 0.358229 -0.057327 0.035 Uiso 1 1 calc R U . . .
N18 N 1.3553(8) 0.3831(2) -0.4532(5) 0.035(3) Uani 1 1 d . . . . .
H18 H 1.288880 0.388942 -0.454872 0.042 Uiso 1 1 calc R U . . .
N17 N 1.4703(9) 0.3639(3) -0.5521(6) 0.043(3) Uani 1 1 d . . . . .
H17 H 1.452684 0.359838 -0.600485 0.051 Uiso 1 1 calc R U . . .
N16 N 1.8119(8) 0.4085(3) -0.2843(5) 0.036(2) Uani 1 1 d . U . . .
H16 H 1.839672 0.413314 -0.328766 0.043 Uiso 1 1 calc R U . . .
N15 N 1.8784(8) 0.4050(3) -0.1526(5) 0.035(2) Uani 1 1 d . U . . .
H15 H 1.944761 0.408148 -0.137964 0.043 Uiso 1 1 calc R U . . .
N19 N 1.6028(7) 0.4855(2) -0.1581(6) 0.037(2) Uani 1 1 d . . . . .
H19 H 1.646417 0.470748 -0.151362 0.044 Uiso 1 1 calc R U . . .
N20 N 1.4161(7) 0.4896(2) -0.1282(6) 0.034(2) Uani 1 1 d . . . . .
H20 H 1.370025 0.477983 -0.106523 0.041 Uiso 1 1 calc R U . . .
N21 N 0.9642(9) 0.54326(17) -0.2677(5) 0.048(3) Uani 1 1 d D U . . .
H21 H 0.901751 0.541047 -0.290675 0.058 Uiso 1 1 calc R U . . .
N22 N 1.0449(9) 0.5850(2) -0.2040(5) 0.054(3) Uani 1 1 d D U . . .
H22 H 1.022417 0.602745 -0.195267 0.065 Uiso 1 1 calc R U . . .
N23 N 1.4772(10) 0.6587(3) -0.2563(8) 0.116(7) Uani 1 1 d D . . . .
H23 H 1.502509 0.676028 -0.266763 0.139 Uiso 1 1 calc R U . . .
N24 N 1.5475(11) 0.6265(2) -0.1637(7) 0.081(5) Uani 1 1 d D . . . .
H24 H 1.597796 0.626096 -0.127589 0.098 Uiso 1 1 calc R U . . .
N2 N 1.1194(8) 0.4304(2) 0.0702(5) 0.031(3) Uani 1 1 d . . . . .
H2 H 1.092947 0.419286 0.033149 0.038 Uiso 1 1 calc R U . . .
N1 N 1.2733(8) 0.4623(3) 0.0848(5) 0.036(3) Uani 1 1 d . . . . .
H1 H 1.319519 0.467544 0.049946 0.043 Uiso 1 1 calc R U . . .
N6 N 1.1409(10) 0.4444(3) 0.4490(5) 0.043(3) Uani 1 1 d . . . . .
H6 H 1.207697 0.438826 0.450832 0.052 Uiso 1 1 calc R U . . .
N5 N 1.0234(10) 0.4636(3) 0.5462(6) 0.041(3) Uani 1 1 d . . . . .
H5 H 1.040159 0.467765 0.594621 0.049 Uiso 1 1 calc R U . . .
N4 N 0.6858(8) 0.4175(3) 0.2793(6) 0.039(2) Uani 1 1 d . U . . .
H4 H 0.656924 0.412585 0.323270 0.047 Uiso 1 1 calc R U . . .
N3 N 0.6153(8) 0.4201(3) 0.1485(5) 0.035(2) Uani 1 1 d . U . . .
H3 H 0.549704 0.416533 0.132697 0.043 Uiso 1 1 calc R U . . .
N7 N 0.8964(6) 0.3410(3) 0.1502(5) 0.046(3) Uani 1 1 d D . . . .
H7 H 0.854421 0.356098 0.143699 0.055 Uiso 1 1 calc R U . . .
N8 N 1.0845(6) 0.3359(2) 0.1208(5) 0.038(3) Uani 1 1 d D . . . .
H8 H 1.131311 0.347084 0.098595 0.046 Uiso 1 1 calc R U . . .
N9 N 1.5385(9) 0.2842(3) 0.2614(6) 0.050(3) Uani 1 1 d . . . . .
H9A H 1.600276 0.286836 0.285124 0.060 Uiso 1 1 calc R U . . .
N10 N 1.4591(10) 0.2432(2) 0.1970(6) 0.050(3) Uani 1 1 d . . . . .
H10C H 1.481811 0.225422 0.189410 0.060 Uiso 1 1 calc R U . . .
N11 N 1.0239(10) 0.1641(2) 0.2603(5) 0.081(4) Uani 1 1 d D U . . .
H11 H 0.998599 0.147182 0.274230 0.097 Uiso 1 1 calc R U . . .
N12 N 0.9593(11) 0.1981(2) 0.1618(7) 0.089(5) Uani 1 1 d D U . . .
H12C H 0.909906 0.198832 0.125070 0.107 Uiso 1 1 calc R U . . .
C90 C 1.3863(6) 0.36865(13) -0.0552(4) 0.032(3) Uani 1 1 d G . . . .
C89 C 1.4682(5) 0.35937(18) -0.0251(4) 0.050(4) Uani 1 1 d G . . . .
H89 H 1.518445 0.370632 -0.014784 0.060 Uiso 1 1 calc R U . . .
C88 C 1.4765(5) 0.33360(19) -0.0100(4) 0.039(3) Uani 1 1 d G . . . .
H88 H 1.532506 0.327258 0.010564 0.047 Uiso 1 1 calc R U . . .
C87 C 1.4030(7) 0.31712(14) -0.0250(5) 0.051(4) Uani 1 1 d G . . . .
H87 H 1.408710 0.299515 -0.014754 0.061 Uiso 1 1 calc R U . . .
C86 C 1.3211(6) 0.32641(15) -0.0551(5) 0.041(3) Uani 1 1 d G . . . .
H86 H 1.270850 0.315144 -0.065421 0.049 Uiso 1 1 calc R U . . .
C85 C 1.3128(5) 0.35217(16) -0.0702(4) 0.033(3) Uani 1 1 d G . . . .
C126 C 1.1873(10) 0.3531(3) -0.1576(6) 0.034(3) Uani 1 1 d . . . . .
H12A H 1.121123 0.358350 -0.163154 0.041 Uiso 1 1 calc R U . . .
H12B H 1.189527 0.334298 -0.156702 0.041 Uiso 1 1 calc R U . . .
C122 C 1.2093(5) 0.38372(19) -0.2557(4) 0.041(4) Uani 1 1 d G . . . .
H122 H 1.151251 0.391214 -0.244471 0.050 Uiso 1 1 calc R U . . .
C123 C 1.2431(6) 0.36299(19) -0.2188(4) 0.039(3) Uani 1 1 d G . . . .
C124 C 1.3281(6) 0.35203(17) -0.2353(4) 0.041(4) Uani 1 1 d G . . . .
H124 H 1.351208 0.337862 -0.210037 0.050 Uiso 1 1 calc R U . . .
C125 C 1.3791(5) 0.36180(19) -0.2888(4) 0.042(4) Uani 1 1 d G . . . .
H125 H 1.437162 0.354304 -0.300036 0.050 Uiso 1 1 calc R U . . .
C120 C 1.3453(6) 0.38253(18) -0.3257(4) 0.041(4) Uani 1 1 d G . . . .
C121 C 1.2603(6) 0.39349(16) -0.3092(4) 0.039(3) Uani 1 1 d G . . . .
H121 H 1.237207 0.407657 -0.334471 0.047 Uiso 1 1 calc R U . . .
C119 C 1.3967(9) 0.3917(3) -0.3884(6) 0.034(3) Uani 1 1 d . . . . .
H11A H 1.397743 0.410580 -0.388167 0.041 Uiso 1 1 calc R U . . .
H11B H 1.462186 0.385749 -0.385197 0.041 Uiso 1 1 calc R U . . .
C118 C 1.3548(8) 0.35544(15) -0.4637(5) 0.047(4) Uani 1 1 d G . . . .
C117 C 1.2979(7) 0.3391(2) -0.4273(5) 0.052(4) Uani 1 1 d G . . . .
H117 H 1.254244 0.345869 -0.396362 0.063 Uiso 1 1 calc R U . . .
C116 C 1.3049(8) 0.3130(2) -0.4364(6) 0.069(6) Uani 1 1 d G . . . .
H116 H 1.265963 0.301811 -0.411525 0.083 Uiso 1 1 calc R U . . .
C115 C 1.3688(10) 0.30310(15) -0.4817(6) 0.069(5) Uani 1 1 d G . . . .
H115 H 1.373513 0.285212 -0.487841 0.083 Uiso 1 1 calc R U . . .
C114 C 1.4257(7) 0.3194(2) -0.5180(5) 0.055(5) Uani 1 1 d G . . . .
H114 H 1.469344 0.312670 -0.548995 0.067 Uiso 1 1 calc R U . . .
C113 C 1.4187(7) 0.34558(19) -0.5090(5) 0.054(5) Uani 1 1 d G . . . .
C112 C 1.5789(11) 0.3606(4) -0.5456(8) 0.054(5) Uani 1 1 d . . . . .
H11C H 1.594959 0.342255 -0.548082 0.065 Uiso 1 1 calc R U . . .
H11D H 1.609336 0.369412 -0.583700 0.065 Uiso 1 1 calc R U . . .
C107 C 1.6686(7) 0.40844(16) -0.4177(4) 0.049(4) Uani 1 1 d G . . . .
H107 H 1.686661 0.425837 -0.417396 0.058 Uiso 1 1 calc R U . . .
C108 C 1.6400(6) 0.39688(19) -0.4783(3) 0.040(4) Uani 1 1 d G . . . .
H108 H 1.638504 0.406387 -0.519483 0.049 Uiso 1 1 calc R U . . .
C109 C 1.6136(7) 0.37142(19) -0.4787(4) 0.047(4) Uani 1 1 d G . . . .
C110 C 1.6158(7) 0.35751(16) -0.4184(5) 0.048(4) Uani 1 1 d G . . . .
H110 H 1.597704 0.340112 -0.418700 0.058 Uiso 1 1 calc R U . . .
C111 C 1.6444(7) 0.36907(19) -0.3578(4) 0.045(4) Uani 1 1 d G . . . .
H111 H 1.645859 0.359561 -0.316613 0.054 Uiso 1 1 calc R U . . .
C106 C 1.6708(7) 0.3945(2) -0.3574(3) 0.049(5) Uani 1 1 d G . . . .
C105 C 1.7046(9) 0.4078(3) -0.2929(7) 0.038(4) Uani 1 1 d . . . . .
H10A H 1.678079 0.399058 -0.253074 0.046 Uiso 1 1 calc R U . . .
H10B H 1.680751 0.425523 -0.293197 0.046 Uiso 1 1 calc R U . . .
C104 C 1.8535(6) 0.38421(16) -0.2610(4) 0.031(2) Uani 1 1 d G U . . .
C103 C 1.8584(5) 0.3629(2) -0.3027(3) 0.049(3) Uani 1 1 d G U . . .
H103 H 1.838363 0.363931 -0.349043 0.058 Uiso 1 1 calc R U . . .
C102 C 1.8928(5) 0.34007(17) -0.2766(5) 0.060(3) Uani 1 1 d G U . . .
H102 H 1.896192 0.325499 -0.305090 0.071 Uiso 1 1 calc R U . . .
C101 C 1.9222(7) 0.33855(16) -0.2087(5) 0.051(3) Uani 1 1 d G U . . .
H101 H 1.945647 0.322947 -0.190898 0.061 Uiso 1 1 calc R U . . .
C100 C 1.9172(6) 0.35986(19) -0.1670(3) 0.039(2) Uani 1 1 d G U . . .
H100 H 1.937274 0.358829 -0.120657 0.047 Uiso 1 1 calc R U . . .
C99 C 1.8828(4) 0.38269(16) -0.1931(4) 0.0316(19) Uani 1 1 d G U . . .
C98 C 1.8288(10) 0.4030(3) -0.0891(6) 0.036(3) Uani 1 1 d . . . . .
H98A H 1.843172 0.418136 -0.060524 0.043 Uiso 1 1 calc R U . . .
H98B H 1.850560 0.387748 -0.063946 0.043 Uiso 1 1 calc R U . . .
C94 C 1.6723(6) 0.42315(16) -0.0876(4) 0.035(2) Uani 1 1 d G . . . .
H94 H 1.702827 0.437700 -0.068924 0.042 Uiso 1 1 calc R U . . .
C95 C 1.7234(4) 0.40132(19) -0.1015(4) 0.037(3) Uani 1 1 d G . . . .
C96 C 1.6787(6) 0.38003(16) -0.1288(4) 0.044(3) Uani 1 1 d G . . . .
H96 H 1.713631 0.365112 -0.138265 0.053 Uiso 1 1 calc R U . . .
C97 C 1.5831(6) 0.38059(16) -0.1423(4) 0.039(3) Uani 1 1 d G . . . .
H97 H 1.552589 0.366040 -0.161050 0.047 Uiso 1 1 calc R U . . .
C92 C 1.5320(4) 0.40242(19) -0.1285(4) 0.039(3) Uani 1 1 d G . . . .
C93 C 1.5767(6) 0.42371(16) -0.1012(4) 0.041(3) Uani 1 1 d G . . . .
H93 H 1.541782 0.438628 -0.091710 0.049 Uiso 1 1 calc R U . . .
C91 C 1.4291(9) 0.4037(3) -0.1399(6) 0.034(3) Uani 1 1 d . . . . .
H91A H 1.411106 0.392599 -0.178733 0.041 Uiso 1 1 calc R U . . .
H91B H 1.411199 0.421381 -0.151921 0.041 Uiso 1 1 calc R U . . .
C127 C 1.5340(6) 0.4775(2) -0.2096(4) 0.037(3) Uani 1 1 d G . . . .
C128 C 1.5602(5) 0.4678(2) -0.2722(5) 0.061(5) Uani 1 1 d G . . . .
H128 H 1.624320 0.467235 -0.283565 0.073 Uiso 1 1 calc R U . . .
C129 C 1.4926(7) 0.4590(3) -0.3183(4) 0.058(4) Uani 1 1 d G . . . .
H129 H 1.510499 0.452417 -0.361165 0.069 Uiso 1 1 calc R U . . .
C130 C 1.3987(6) 0.4599(2) -0.3018(5) 0.057(4) Uani 1 1 d G . . . .
H130 H 1.352530 0.453882 -0.333274 0.069 Uiso 1 1 calc R U . . .
C131 C 1.3725(5) 0.4696(2) -0.2391(5) 0.044(3) Uani 1 1 d G . . . .
H131 H 1.308380 0.470164 -0.227784 0.053 Uiso 1 1 calc R U . . .
C132 C 1.4401(6) 0.4784(2) -0.1930(4) 0.039(3) Uani 1 1 d G . . . .
C133 C 1.3714(11) 0.5160(3) -0.1324(8) 0.041(4) Uani 1 1 d . . . . .
H13A H 1.360785 0.522119 -0.085543 0.049 Uiso 1 1 calc R U . . .
H13B H 1.416170 0.527792 -0.153635 0.049 Uiso 1 1 calc R U . . .
C135 C 1.2020(7) 0.5093(2) -0.1389(4) 0.050(4) Uani 1 1 d G . . . .
H135 H 1.205631 0.503229 -0.093278 0.061 Uiso 1 1 calc R U . . .
C134 C 1.2825(5) 0.5172(2) -0.1711(4) 0.044(4) Uani 1 1 d G . . . .
C139 C 1.2772(6) 0.52600(17) -0.2379(4) 0.040(3) Uani 1 1 d G . . . .
H139 H 1.332137 0.531425 -0.259890 0.048 Uiso 1 1 calc R U . . .
C138 C 1.1914(7) 0.5269(2) -0.2724(4) 0.044(4) Uani 1 1 d G . . . .
H138 H 1.187818 0.532902 -0.317986 0.052 Uiso 1 1 calc R U . . .
C137 C 1.1110(5) 0.5189(2) -0.2401(5) 0.054(4) Uani 1 1 d G . . . .
C136 C 1.1163(5) 0.5101(2) -0.1734(5) 0.046(4) Uani 1 1 d G . . . .
H136 H 1.061309 0.504706 -0.151375 0.055 Uiso 1 1 calc R U . . .
C140 C 1.0164(9) 0.5191(3) -0.2795(7) 0.039(3) Uani 1 1 d D . . . .
H14A H 1.027446 0.517179 -0.328879 0.047 Uiso 1 1 calc R U . . .
H14B H 0.978179 0.504516 -0.264697 0.047 Uiso 1 1 calc R U . . .
C141 C 0.9461(6) 0.54684(18) -0.1954(4) 0.042(3) Uani 1 1 d DG U . . .
C142 C 0.8883(7) 0.53057(17) -0.1596(5) 0.054(3) Uani 1 1 d G U . . .
H142 H 0.858811 0.516656 -0.182328 0.065 Uiso 1 1 calc R U . . .
C143 C 0.8737(7) 0.5346(2) -0.0907(5) 0.057(3) Uani 1 1 d G U . . .
H143 H 0.834219 0.523517 -0.066302 0.068 Uiso 1 1 calc R U . . .
C144 C 0.9168(8) 0.5550(2) -0.0575(4) 0.059(4) Uani 1 1 d G U . . .
H144 H 0.906865 0.557778 -0.010423 0.071 Uiso 1 1 calc R U . . .
C145 C 0.9746(8) 0.57127(19) -0.0933(5) 0.060(4) Uani 1 1 d G U . . .
H145 H 1.004102 0.585180 -0.070570 0.071 Uiso 1 1 calc R U . . .
C146 C 0.9892(6) 0.56720(17) -0.1622(5) 0.035(2) Uani 1 1 d DG U . . .
C147 C 1.1438(10) 0.5826(4) -0.1750(12) 0.077(7) Uani 1 1 d D . . . .
H14C H 1.167978 0.565276 -0.183294 0.092 Uiso 1 1 calc R U . . .
H14D H 1.144099 0.585611 -0.125150 0.092 Uiso 1 1 calc R U . . .
C149 C 1.2074(11) 0.6273(2) -0.1861(7) 0.099(9) Uani 1 1 d G . . . .
H149 H 1.169461 0.632161 -0.149155 0.119 Uiso 1 1 calc R U . . .
C148 C 1.2056(9) 0.6024(2) -0.2098(7) 0.063(5) Uani 1 1 d G . . . .
C153 C 1.2611(9) 0.5953(2) -0.2638(7) 0.082(7) Uani 1 1 d G . . . .
H153 H 1.259813 0.578265 -0.279966 0.099 Uiso 1 1 calc R U . . .
C152 C 1.3185(9) 0.6132(3) -0.2942(7) 0.075(6) Uani 1 1 d G . . . .
H152 H 1.356396 0.608331 -0.331121 0.091 Uiso 1 1 calc R U . . .
C151 C 1.3203(11) 0.6381(2) -0.2705(8) 0.098(9) Uani 1 1 d G . . . .
C150 C 1.2648(12) 0.6452(2) -0.2165(8) 0.092(8) Uani 1 1 d G . . . .
H150 H 1.266046 0.662228 -0.200311 0.110 Uiso 1 1 calc R U . . .
C154 C 1.3880(13) 0.6596(5) -0.2966(14) 0.124(9) Uani 1 1 d D . . . .
H15A H 1.400478 0.657018 -0.345484 0.148 Uiso 1 1 calc R U . . .
H15B H 1.358245 0.676518 -0.291296 0.148 Uiso 1 1 calc R U . . .
C155 C 1.5549(10) 0.6428(3) -0.2802(8) 0.092(5) Uani 1 1 d DG . . . .
C156 C 1.5937(13) 0.6440(3) -0.3444(8) 0.124(9) Uani 1 1 d G . . . .
H156 H 1.569276 0.655578 -0.377385 0.149 Uiso 1 1 calc R U . . .
C157 C 1.6681(15) 0.6283(4) -0.3603(7) 0.178(17) Uani 1 1 d G . . . .
H157 H 1.694609 0.629091 -0.404239 0.214 Uiso 1 1 calc R U . . .
C158 C 1.7038(12) 0.6113(3) -0.3121(9) 0.161(14) Uani 1 1 d G . . . .
H158 H 1.754667 0.600536 -0.322969 0.194 Uiso 1 1 calc R U . . .
C159 C 1.6650(10) 0.6101(3) -0.2478(8) 0.096(6) Uani 1 1 d G . . . .
H159 H 1.689391 0.598468 -0.214844 0.115 Uiso 1 1 calc R U . . .
C160 C 1.5906(10) 0.6258(3) -0.2319(7) 0.082(5) Uani 1 1 d DG . . . .
C161 C 1.4772(11) 0.6050(3) -0.1508(11) 0.060(5) Uani 1 1 d D . . . .
H16A H 1.453437 0.606533 -0.104005 0.072 Uiso 1 1 calc R U . . .
H16B H 1.423534 0.606643 -0.183106 0.072 Uiso 1 1 calc R U . . .
C167 C 1.5167(8) 0.5652(2) -0.2201(6) 0.061(5) Uani 1 1 d G . . . .
H167 H 1.482305 0.571880 -0.258017 0.074 Uiso 1 1 calc R U . . .
C162 C 1.5223(9) 0.57882(17) -0.1595(7) 0.071(6) Uani 1 1 d G . . . .
C163 C 1.5726(10) 0.5691(2) -0.1040(5) 0.066(5) Uani 1 1 d G . . . .
H163 H 1.576438 0.578364 -0.062585 0.079 Uiso 1 1 calc R U . . .
C164 C 1.6173(9) 0.5457(2) -0.1093(5) 0.065(5) Uani 1 1 d G . . . .
H164 H 1.651708 0.539002 -0.071408 0.077 Uiso 1 1 calc R U . . .
C165 C 1.6117(8) 0.53206(17) -0.1700(6) 0.050(4) Uani 1 1 d G . . . .
C166 C 1.5614(8) 0.54182(19) -0.2254(5) 0.049(4) Uani 1 1 d G . . . .
H166 H 1.557577 0.532517 -0.266841 0.058 Uiso 1 1 calc R U . . .
C168 C 1.6626(12) 0.5079(4) -0.1782(10) 0.056(5) Uani 1 1 d . . . . .
H16C H 1.720314 0.508155 -0.149559 0.067 Uiso 1 1 calc R U . . .
H16D H 1.680816 0.505975 -0.226328 0.067 Uiso 1 1 calc R U . . .
C6 C 1.1088(6) 0.45674(15) 0.0495(4) 0.036(3) Uani 1 1 d G . . . .
C5 C 1.0259(5) 0.46570(17) 0.0203(4) 0.034(3) Uani 1 1 d G . . . .
H5A H 0.976123 0.454233 0.010348 0.041 Uiso 1 1 calc R U . . .
C4 C 1.0158(5) 0.49145(18) 0.0055(5) 0.051(4) Uani 1 1 d G . . . .
H4A H 0.959088 0.497570 -0.014508 0.061 Uiso 1 1 calc R U . . .
C3 C 1.0886(7) 0.50823(14) 0.0200(5) 0.049(4) Uani 1 1 d G . . . .
H3A H 1.081638 0.525822 0.009915 0.058 Uiso 1 1 calc R U . . .
C2 C 1.1715(6) 0.49927(17) 0.0493(5) 0.047(4) Uani 1 1 d G . . . .
H2A H 1.221224 0.510736 0.059194 0.057 Uiso 1 1 calc R U . . .
C1 C 1.1816(5) 0.47352(19) 0.0640(4) 0.036(3) Uani 1 1 d G . . . .
C42 C 1.3077(11) 0.4731(3) 0.1540(7) 0.042(4) Uani 1 1 d . . . . .
H42A H 1.374241 0.468500 0.161184 0.050 Uiso 1 1 calc R U . . .
H42B H 1.303664 0.491914 0.152447 0.050 Uiso 1 1 calc R U . . .
C40 C 1.1692(6) 0.47488(15) 0.2296(4) 0.039(3) Uani 1 1 d G . . . .
H40 H 1.146013 0.488983 0.204045 0.046 Uiso 1 1 calc R U . . .
C39 C 1.2537(6) 0.46373(17) 0.2129(4) 0.032(3) Uani 1 1 d G . . . .
C38 C 1.2875(5) 0.44309(18) 0.2502(4) 0.040(3) Uani 1 1 d G . . . .
H38 H 1.345290 0.435470 0.238803 0.048 Uiso 1 1 calc R U . . .
C37 C 1.2369(6) 0.43361(16) 0.3042(4) 0.041(4) Uani 1 1 d G . . . .
H37 H 1.260026 0.419506 0.329760 0.049 Uiso 1 1 calc R U . . .
C36 C 1.1524(6) 0.44476(18) 0.3209(4) 0.036(3) Uani 1 1 d G . . . .
C41 C 1.1185(5) 0.46540(18) 0.2836(4) 0.042(4) Uani 1 1 d G . . . .
H41 H 1.060748 0.473019 0.295004 0.050 Uiso 1 1 calc R U . . .
C35 C 1.0983(11) 0.4348(3) 0.3810(7) 0.044(4) Uani 1 1 d . . . . .
H35A H 1.098755 0.415983 0.380496 0.053 Uiso 1 1 calc R U . . .
H35B H 1.032503 0.440537 0.376838 0.053 Uiso 1 1 calc R U . . .
C34 C 1.1397(7) 0.47149(16) 0.4603(5) 0.042(4) Uani 1 1 d G . . . .
C33 C 1.1960(7) 0.4880(2) 0.4240(5) 0.055(5) Uani 1 1 d G . . . .
H33 H 1.240289 0.481333 0.393325 0.066 Uiso 1 1 calc R U . . .
C32 C 1.1877(9) 0.5141(2) 0.4327(6) 0.067(5) Uani 1 1 d G . . . .
H32 H 1.226185 0.525365 0.407888 0.080 Uiso 1 1 calc R U . . .
C31 C 1.1229(10) 0.52380(16) 0.4776(7) 0.073(6) Uani 1 1 d G . . . .
H31 H 1.117201 0.541676 0.483556 0.088 Uiso 1 1 calc R U . . .
C30 C 1.0666(8) 0.5073(2) 0.5139(5) 0.063(5) Uani 1 1 d G . . . .
H30 H 1.022319 0.513954 0.544662 0.076 Uiso 1 1 calc R U . . .
C29 C 1.0749(7) 0.4812(2) 0.5053(5) 0.045(4) Uani 1 1 d G . . . .
C28 C 0.9249(12) 0.4663(4) 0.5400(7) 0.046(4) Uani 1 1 d . . . . .
H28A H 0.908849 0.484670 0.539755 0.055 Uiso 1 1 calc R U . . .
H28B H 0.895535 0.458477 0.580054 0.055 Uiso 1 1 calc R U . . .
C26 C 0.8822(7) 0.46786(16) 0.4146(4) 0.051(4) Uani 1 1 d G . . . .
H26 H 0.901807 0.485139 0.414676 0.062 Uiso 1 1 calc R U . . .
C25 C 0.8851(7) 0.4539(2) 0.4748(3) 0.044(4) Uani 1 1 d G . . . .
C24 C 0.8564(7) 0.4286(2) 0.4747(3) 0.054(5) Uani 1 1 d G . . . .
H24A H 0.858328 0.419069 0.515789 0.065 Uiso 1 1 calc R U . . .
C23 C 0.8249(7) 0.41730(15) 0.4144(4) 0.042(4) Uani 1 1 d G . . . .
H23A H 0.805301 0.400023 0.414374 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8221(7) 0.43127(18) 0.3543(3) 0.037(3) Uani 1 1 d G . . . .
C27 C 0.8507(7) 0.45655(18) 0.3544(3) 0.047(4) Uani 1 1 d G . . . .
H27 H 0.848780 0.466092 0.313258 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7888(10) 0.4181(4) 0.2906(7) 0.047(4) Uani 1 1 d . . . . .
H21A H 0.817220 0.426642 0.251098 0.057 Uiso 1 1 calc R U . . .
H21B H 0.812106 0.400359 0.291659 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6420(6) 0.44238(17) 0.2562(4) 0.031(2) Uani 1 1 d G U . . .
C19 C 0.6387(6) 0.4637(2) 0.2980(4) 0.051(3) Uani 1 1 d G U . . .
H19A H 0.660276 0.462667 0.343977 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6037(7) 0.48656(18) 0.2724(5) 0.060(3) Uani 1 1 d G U . . .
H18A H 0.601436 0.501136 0.300979 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5721(8) 0.48808(18) 0.2051(5) 0.057(3) Uani 1 1 d G U . . .
H17A H 0.548220 0.503700 0.187639 0.068 Uiso 1 1 calc R U . . .
C16 C 0.5754(7) 0.4668(2) 0.1633(4) 0.053(3) Uani 1 1 d G U . . .
H16E H 0.553844 0.467796 0.117295 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6104(6) 0.44390(18) 0.1888(4) 0.044(2) Uani 1 1 d G U . . .
C14 C 0.6705(9) 0.4246(4) 0.0835(6) 0.041(3) Uani 1 1 d . U . . .
H14E H 0.653317 0.411504 0.049298 0.049 Uiso 1 1 calc R U . . .
H14F H 0.653615 0.441473 0.064261 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8172(5) 0.44492(15) 0.1266(4) 0.035(2) Uani 1 1 d G U . . .
H12 H 0.781181 0.459528 0.137146 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7743(4) 0.42369(18) 0.0975(4) 0.034(2) Uani 1 1 d G U . . .
C10 C 0.8271(6) 0.40232(15) 0.0821(4) 0.039(2) Uani 1 1 d G U . . .
H10 H 0.797751 0.387811 0.062248 0.047 Uiso 1 1 calc R U . . .
C9 C 0.9227(5) 0.40217(15) 0.0958(4) 0.036(2) Uani 1 1 d G U . . .
H9 H 0.958755 0.387566 0.085330 0.043 Uiso 1 1 calc R U . . .
C8 C 0.9656(4) 0.42340(17) 0.1249(4) 0.034(2) Uani 1 1 d G U . . .
C13 C 0.9129(5) 0.44477(15) 0.1403(4) 0.036(2) Uani 1 1 d G U . . .
H13C H 0.942188 0.459283 0.160228 0.043 Uiso 1 1 calc R U . . .
C7 C 1.0740(9) 0.4234(3) 0.1355(6) 0.032(3) Uani 1 1 d . . . . .
H7A H 1.091921 0.435876 0.171337 0.038 Uiso 1 1 calc R U . . .
H7B H 1.095297 0.406377 0.150458 0.038 Uiso 1 1 calc R U . . .
C43 C 0.9664(5) 0.3475(2) 0.2049(4) 0.044(4) Uani 1 1 d DG . . . .
C44 C 0.9393(5) 0.3572(2) 0.2673(5) 0.045(4) Uani 1 1 d G . . . .
H44 H 0.875159 0.357398 0.278673 0.054 Uiso 1 1 calc R U . . .
C45 C 1.0061(6) 0.3667(2) 0.3130(4) 0.054(5) Uani 1 1 d G . . . .
H45 H 0.987597 0.373366 0.355672 0.065 Uiso 1 1 calc R U . . .
C46 C 1.0999(6) 0.3665(2) 0.2964(4) 0.043(3) Uani 1 1 d G . . . .
H46 H 1.145592 0.372964 0.327619 0.051 Uiso 1 1 calc R U . . .
C47 C 1.1270(5) 0.35676(19) 0.2340(5) 0.040(3) Uani 1 1 d G . . . .
H47 H 1.191149 0.356592 0.222566 0.048 Uiso 1 1 calc R U . . .
C48 C 1.0602(6) 0.3473(2) 0.1882(4) 0.039(3) Uani 1 1 d DG . . . .
C49 C 1.1239(10) 0.3098(3) 0.1264(8) 0.041(4) Uani 1 1 d D . . . .
H49A H 1.131745 0.302779 0.080035 0.049 Uiso 1 1 calc R U . . .
H49B H 1.078927 0.298751 0.150186 0.049 Uiso 1 1 calc R U . . .
C55 C 1.2248(5) 0.29990(18) 0.2319(5) 0.048(4) Uani 1 1 d G . . . .
H55 H 1.170300 0.293767 0.253281 0.058 Uiso 1 1 calc R U . . .
C50 C 1.2194(5) 0.30886(18) 0.1654(4) 0.037(3) Uani 1 1 d G . . . .
C51 C 1.2992(6) 0.31783(19) 0.1341(4) 0.038(3) Uani 1 1 d G . . . .
H51 H 1.295534 0.323955 0.088626 0.045 Uiso 1 1 calc R U . . .
C52 C 1.3843(5) 0.31783(19) 0.1695(4) 0.045(4) Uani 1 1 d G . . . .
H52 H 1.438865 0.323958 0.148180 0.055 Uiso 1 1 calc R U . . .
C53 C 1.3897(5) 0.30886(18) 0.2361(4) 0.035(3) Uani 1 1 d G . . . .
C54 C 1.3100(6) 0.29990(19) 0.2673(4) 0.046(4) Uani 1 1 d G . . . .
H54 H 1.313634 0.293770 0.312837 0.056 Uiso 1 1 calc R U . . .
C56 C 1.4838(13) 0.3080(3) 0.2721(11) 0.064(5) Uani 1 1 d . . . . .
H56A H 1.521285 0.322658 0.256550 0.076 Uiso 1 1 calc R U . . .
H56B H 1.474337 0.310179 0.321615 0.076 Uiso 1 1 calc R U . . .
C57 C 1.5582(8) 0.2799(2) 0.1905(4) 0.050(3) Uani 1 1 d G . . . .
C58 C 1.6142(8) 0.29630(18) 0.1535(6) 0.053(3) Uani 1 1 d G . . . .
H58 H 1.641732 0.310740 0.174952 0.064 Uiso 1 1 calc R U . . .
C59 C 1.6297(8) 0.2915(2) 0.0850(5) 0.062(4) Uani 1 1 d G . . . .
H59 H 1.667951 0.302686 0.059690 0.074 Uiso 1 1 calc R U . . .
C60 C 1.5894(8) 0.2704(2) 0.0535(4) 0.059(4) Uani 1 1 d G . . . .
H60 H 1.600016 0.267110 0.006747 0.070 Uiso 1 1 calc R U . . .
C61 C 1.5334(8) 0.2540(2) 0.0906(5) 0.053(3) Uani 1 1 d G . . . .
H61 H 1.505862 0.239588 0.069066 0.063 Uiso 1 1 calc R U . . .
C62 C 1.5179(7) 0.25881(18) 0.1590(5) 0.042(3) Uani 1 1 d G . . . .
C63 C 1.3554(13) 0.2429(3) 0.1758(7) 0.053(5) Uani 1 1 d . . . . .
H63A H 1.329738 0.260124 0.183887 0.064 Uiso 1 1 calc R U . . .
H63B H 1.351016 0.239725 0.126150 0.064 Uiso 1 1 calc R U . . .
C69 C 1.2338(10) 0.23021(17) 0.2637(7) 0.067(5) Uani 1 1 d G . . . .
H69 H 1.232408 0.247243 0.279939 0.080 Uiso 1 1 calc R U . . .
C64 C 1.2924(9) 0.2236(2) 0.2110(6) 0.072(5) Uani 1 1 d G . . . .
C65 C 1.2945(9) 0.1987(2) 0.1873(6) 0.063(4) Uani 1 1 d G . . . .
H65 H 1.334560 0.194238 0.151315 0.076 Uiso 1 1 calc R U . . .
C66 C 1.2378(9) 0.18036(18) 0.2163(7) 0.073(5) Uani 1 1 d G . . . .
H66 H 1.239229 0.163328 0.200152 0.088 Uiso 1 1 calc R U . . .
C67 C 1.1792(9) 0.1869(2) 0.2691(7) 0.070(5) Uani 1 1 d G . . . .
C68 C 1.1772(9) 0.2118(2) 0.2928(6) 0.085(7) Uani 1 1 d G . . . .
H68 H 1.137076 0.216332 0.328777 0.102 Uiso 1 1 calc R U . . .
C70 C 1.1139(13) 0.1686(5) 0.2996(11) 0.092(5) Uani 1 1 d D U . . .
H70A H 1.098478 0.174678 0.345743 0.110 Uiso 1 1 calc R U . . .
H70B H 1.146493 0.152046 0.305075 0.110 Uiso 1 1 calc R U . . .
C71 C 0.9560(9) 0.1844(3) 0.2820(9) 0.092(4) Uani 1 1 d DG U . . .
C72 C 0.9175(10) 0.1848(3) 0.3464(7) 0.095(4) Uani 1 1 d G U . . .
H72 H 0.944713 0.174916 0.382221 0.114 Uiso 1 1 calc R U . . .
C73 C 0.8394(10) 0.1997(3) 0.3585(6) 0.098(5) Uani 1 1 d G U . . .
H73 H 0.813124 0.199981 0.402540 0.117 Uiso 1 1 calc R U . . .
C74 C 0.7996(8) 0.2142(2) 0.3062(8) 0.093(4) Uani 1 1 d G U . . .
H74 H 0.746198 0.224327 0.314408 0.112 Uiso 1 1 calc R U . . .
C75 C 0.8380(10) 0.2137(3) 0.2417(7) 0.092(4) Uani 1 1 d G U . . .
H75 H 0.810861 0.223609 0.205957 0.110 Uiso 1 1 calc R U . . .
C76 C 0.9162(11) 0.1988(3) 0.2297(6) 0.090(4) Uani 1 1 d DG U . . .
C77 C 1.0284(19) 0.2198(4) 0.1532(16) 0.111(10) Uani 1 1 d D . . . .
H77A H 1.060899 0.217727 0.109567 0.133 Uiso 1 1 calc R U . . .
H77B H 1.075981 0.219167 0.190582 0.133 Uiso 1 1 calc R U . . .
C83 C 0.9846(8) 0.2593(2) 0.2152(5) 0.055(4) Uani 1 1 d G . . . .
H83 H 1.019992 0.252559 0.252475 0.066 Uiso 1 1 calc R U . . .
C78 C 0.9782(7) 0.24603(17) 0.1541(6) 0.058(5) Uani 1 1 d G . . . .
C79 C 0.9264(8) 0.2559(2) 0.0996(5) 0.067(6) Uani 1 1 d G . . . .
H79 H 0.922055 0.246851 0.057812 0.080 Uiso 1 1 calc R U . . .
C80 C 0.8810(7) 0.2792(2) 0.1062(5) 0.055(5) Uani 1 1 d G . . . .
H80 H 0.845607 0.285951 0.068954 0.066 Uiso 1 1 calc R U . . .
C81 C 0.8874(7) 0.29248(17) 0.1673(6) 0.052(5) Uani 1 1 d G . . . .
C82 C 0.9392(8) 0.2826(2) 0.2218(5) 0.071(6) Uani 1 1 d G . . . .
H82 H 0.943543 0.291660 0.263617 0.086 Uiso 1 1 calc R U . . .
C84 C 0.8366(10) 0.3188(3) 0.1721(8) 0.041(3) Uani 1 1 d D . . . .
H84A H 0.779219 0.318314 0.143091 0.049 Uiso 1 1 calc R U . . .
H84B H 0.817537 0.321559 0.219714 0.049 Uiso 1 1 calc R U . . .
C4S C 1.409(3) 0.3802(9) -0.7792(15) 0.035(6) Uani 0.626(10) 1 d . U P A 1
H4SA H 1.361484 0.381259 -0.815825 0.053 Uiso 0.626(10) 1 calc R U P A 1
H4SB H 1.461155 0.369690 -0.794156 0.053 Uiso 0.626(10) 1 calc R U P A 1
H4SC H 1.431561 0.397328 -0.767978 0.053 Uiso 0.626(10) 1 calc R U P A 1
C3S C 1.3678(15) 0.3687(4) -0.7188(9) 0.024(4) Uani 0.626(10) 1 d . U P A 1
N2S N 1.3387(17) 0.3589(6) -0.6682(11) 0.031(4) Uani 0.626(10) 1 d . U P A 1
N1S N 1.1558(11) 0.4664(3) -0.3352(7) 0.054(4) Uani 1 1 d . . . . .
C1S C 1.1263(10) 0.4570(3) -0.2857(7) 0.035(3) Uani 1 1 d . . . . .
C2S C 1.0912(11) 0.4443(3) -0.2260(8) 0.046(4) Uani 1 1 d . . . . .
H2SA H 1.060395 0.456708 -0.196804 0.055 Uiso 1 1 calc R U . . .
H2SB H 1.143256 0.436350 -0.200645 0.055 Uiso 1 1 calc R U . . .
H2SC H 1.046194 0.431144 -0.240140 0.055 Uiso 1 1 calc R U . . .
N3S N 1.1203(19) 0.2751(5) -0.6177(10) 0.171(14) Uani 1 1 d . . . . .
C5S C 1.1217(14) 0.2973(5) -0.5976(8) 0.104(8) Uani 1 1 d . . . . .
C6S C 1.1445(14) 0.3211(3) -0.5734(9) 0.080(5) Uani 1 1 d . . . . .
H6SA H 1.201455 0.327020 -0.595110 0.096 Uiso 1 1 calc R U . . .
H6SB H 1.154937 0.320278 -0.523937 0.096 Uiso 1 1 calc R U . . .
H6SC H 1.093212 0.332903 -0.583887 0.096 Uiso 1 1 calc R U . . .
N6S N 0.7263(14) 0.2873(5) 0.3216(10) 0.112(9) Uani 1 1 d . . . . .
C11S C 0.7876(11) 0.2763(4) 0.3515(10) 0.083(6) Uani 1 1 d . . . . .
C12S C 0.8692(19) 0.2647(4) 0.3918(13) 0.150(12) Uani 1 1 d . . . . .
H12D H 0.896426 0.250805 0.365599 0.180 Uiso 1 1 calc R U . . .
H12E H 0.846976 0.258118 0.435271 0.180 Uiso 1 1 calc R U . . .
H12F H 0.916769 0.277809 0.400610 0.180 Uiso 1 1 calc R U . . .
O1W O 1.7640(15) 0.5408(6) -0.3248(13) 0.167(10) Uani 1 1 d . . . . .
O3W O 1.072(6) 0.5462(11) -0.735(3) 0.27(4) Uani 0.5 1 d . . P . .
O2W O 1.581(4) 0.5456(6) 0.0848(13) 0.26(3) Uani 0.75 1 d . . P . .
C9S C 1.868(2) 0.5139(4) 0.1863(15) 0.145(12) Uani 1 1 d D . . . .
C10S C 1.818(3) 0.5260(4) 0.1315(15) 0.163(14) Uani 1 1 d D . . . .
H10G H 1.791309 0.513028 0.101020 0.245 Uiso 1 1 calc R U . . .
H10H H 1.860618 0.536883 0.106117 0.245 Uiso 1 1 calc R U . . .
H10I H 1.767690 0.536419 0.149957 0.245 Uiso 1 1 calc R U . . .
N5S N 1.904(2) 0.5038(4) 0.2302(13) 0.149(9) Uani 1 1 d D . . . .
C8S C 1.215(3) 0.5954(8) -0.461(2) 0.118(16) Uani 0.5 1 d D U P . .
H8SA H 1.157388 0.586487 -0.449506 0.176 Uiso 0.5 1 calc R U P . .
H8SB H 1.202127 0.613670 -0.465821 0.176 Uiso 0.5 1 calc R U P . .
H8SC H 1.262337 0.592706 -0.425246 0.176 Uiso 0.5 1 calc R U P . .
C7S C 1.249(4) 0.5857(8) -0.525(2) 0.133(15) Uani 0.5 1 d D U P . .
N4S N 1.276(4) 0.5774(6) -0.575(2) 0.157(17) Uani 0.5 1 d D U P . .
O5W O 1.393(4) 0.3774(13) -0.776(3) 0.09(2) Uani 0.374(10) 1 d . U P A 2
O4W O 1.356(4) 0.3590(12) -0.688(3) 0.089(19) Uani 0.374(10) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.525(14) . ?
C1C O1C 1.47(4) . ?
C2C H2C 1.0000 . ?
C2C C3C 1.534(14) . ?
C2C N1C 1.483(14) . ?
C3C O3C 1.27(5) . ?
C3C O2C 1.08(5) . ?
C4C O4C 1.27(5) . ?
C4C O5C 1.33(5) . ?
C4C N1C 1.35(5) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.66(4) . ?
C5C O5C 1.40(5) . ?
C6C C11C 1.3900 . ?
C6C C7C 1.3900 . ?
C11C H11E 0.9500 . ?
C11C C10C 1.3900 . ?
C10C H10E 0.9500 . ?
C10C C9C 1.3900 . ?
C9C H9C 0.9500 . ?
C9C C8C 1.3900 . ?
C8C H8C 0.9500 . ?
C8C C7C 1.3900 . ?
C7C H7C 0.9500 . ?
N1C H1C 0.8800 . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C2D 1.50(5) . ?
C1D O1D 1.29(4) . ?
C2D H2D 1.0000 . ?
C2D C3D 1.54(3) . ?
C2D N1D 1.34(4) . ?
C3D O2D 1.40(4) . ?
C3D O3D 1.15(4) . ?
C4D O4D 1.14(4) . ?
C4D O5D 1.35(4) . ?
C4D N1D 1.37(5) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C5D C6D 1.53(4) . ?
C5D O5D 1.23(4) . ?
C6D C7D 1.3900 . ?
C6D C11D 1.3900 . ?
C7D H7D 0.9500 . ?
C7D C8D 1.3900 . ?
C8D H8D 0.9500 . ?
C8D C9D 1.3900 . ?
C9D H9D 0.9500 . ?
C9D C10D 1.3900 . ?
C10D H10F 0.9500 . ?
C10D C11D 1.3900 . ?
C11D H11F 0.9500 . ?
N1D H1D 0.8800 . ?
N1B H1B 0.8800 . ?
N1B C1B 1.412(13) . ?
N1B C8B 1.413(13) . ?
C1B H1BA 0.9500 . ?
C1B C2B 1.416(13) . ?
C2B C3B 1.412(13) . ?
C3B C4B 1.3900 . ?
C3B C8B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.3900 . ?
C7B H7BA 0.9500 . ?
C7B C8B 1.3900 . ?
N1A H1A 0.8800 . ?
N1A C1A 1.38(4) . ?
N1A C8A 1.29(3) . ?
C1A H1AA 0.9500 . ?
C1A C2A 1.49(5) . ?
C2A C3A 1.47(4) . ?
C2A C9A 1.53(5) . ?
C3A C4A 1.3900 . ?
C3A C8A 1.3900 . ?
C4A H4AA 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5AA 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C7A 1.3900 . ?
C7A H7AA 0.9500 . ?
C7A C8A 1.3900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.51(3) . ?
C10A H10D 1.0000 . ?
C10A C11A 1.48(3) . ?
C10A N2A 1.48(6) . ?
C12A O3A 1.06(6) . ?
C12A O4A 1.23(6) . ?
C12A N2A 1.28(6) . ?
C13A O4A 1.58(7) . ?
C11A O2A 1.49(3) . ?
C11A O1A 1.36(5) . ?
N2A H2AA 0.8800 . ?
Pd7 Cl14 2.324(4) . ?
Pd7 Cl13 2.308(3) . ?
Pd7 N14 2.010(11) . ?
Pd7 N13 2.049(12) . ?
Pd9 Cl18 2.307(5) . ?
Pd9 Cl17 2.308(4) . ?
Pd9 N18 2.058(11) . ?
Pd9 N17 2.020(15) . ?
Pd8 Cl16 2.305(4) . ?
Pd8 Cl15 2.287(4) . ?
Pd8 N16 2.036(12) . ?
Pd8 N15 2.061(12) . ?
Pd10 Cl19 2.309(4) . ?
Pd10 Cl20 2.291(4) . ?
Pd10 N19 2.077(10) . ?
Pd10 N20 2.047(10) . ?
Pd11 Cl21 2.285(6) . ?
Pd11 Cl22 2.305(6) . ?
Pd11 N21 2.003(9) . ?
Pd11 N22 2.016(9) . ?
Pd12 Cl23 2.342(6) . ?
Pd12 Cl24 2.318(7) . ?
Pd12 N23 1.933(16) . ?
Pd12 N24 2.053(12) . ?
Pd1 Cl2 2.314(4) . ?
Pd1 Cl1 2.305(3) . ?
Pd1 N2 2.057(11) . ?
Pd1 N1 2.044(13) . ?
Pd3 Cl6 2.298(4) . ?
Pd3 Cl5 2.307(4) . ?
Pd3 N6 2.046(12) . ?
Pd3 N5 2.081(14) . ?
Pd2 Cl4 2.304(4) . ?
Pd2 Cl3 2.292(4) . ?
Pd2 N4 2.046(13) . ?
Pd2 N3 2.043(13) . ?
Pd4 Cl7 2.294(4) . ?
Pd4 Cl8 2.301(4) . ?
Pd4 N7 2.029(9) . ?
Pd4 N8 2.036(9) . ?
Pd5 Cl9 2.300(5) . ?
Pd5 Cl10 2.303(5) . ?
Pd5 N9 2.069(14) . ?
Pd5 N10 2.069(12) . ?
Pd6 Cl11 2.274(8) . ?
Pd6 Cl12 2.284(10) . ?
Pd6 N11 2.014(10) . ?
Pd6 N12 2.016(11) . ?
N14 H14 1.0000 . ?
N14 C90 1.456(14) . ?
N14 C91 1.574(16) . ?
N13 H13 1.0000 . ?
N13 C85 1.434(12) . ?
N13 C126 1.482(17) . ?
N18 H18 1.0000 . ?
N18 C119 1.464(16) . ?
N18 C118 1.465(15) . ?
N17 H17 1.0000 . ?
N17 C113 1.489(16) . ?
N17 C112 1.567(19) . ?
N16 H16 1.0000 . ?
N16 C105 1.542(17) . ?
N16 C104 1.476(15) . ?
N15 H15 1.0000 . ?
N15 C99 1.418(14) . ?
N15 C98 1.452(17) . ?
N19 H19 1.0000 . ?
N19 C127 1.458(12) . ?
N19 C168 1.513(17) . ?
N20 H20 1.0000 . ?
N20 C132 1.450(12) . ?
N20 C133 1.529(17) . ?
N21 H21 1.0000 . ?
N21 C140 1.492(11) . ?
N21 C141 1.461(10) . ?
N22 H22 1.0000 . ?
N22 C146 1.488(10) . ?
N22 C147 1.520(12) . ?
N23 H23 1.0000 . ?
N23 C154 1.489(13) . ?
N23 C155 1.477(11) . ?
N24 H24 1.0000 . ?
N24 C160 1.487(11) . ?
N24 C161 1.538(12) . ?
N2 H2 1.0000 . ?
N2 C6 1.451(14) . ?
N2 C7 1.494(15) . ?
N1 H1 1.0000 . ?
N1 C1 1.489(14) . ?
N1 C42 1.544(18) . ?
N6 H6 1.0000 . ?
N6 C35 1.540(17) . ?
N6 C34 1.442(17) . ?
N5 H5 1.0000 . ?
N5 C29 1.437(16) . ?
N5 C28 1.42(2) . ?
N4 H4 1.0000 . ?
N4 C21 1.487(18) . ?
N4 C20 1.515(15) . ?
N3 H3 1.0000 . ?
N3 C15 1.483(15) . ?
N3 C14 1.534(15) . ?
N7 H7 1.0000 . ?
N7 C43 1.491(10) . ?
N7 C84 1.516(12) . ?
N8 H8 1.0000 . ?
N8 C48 1.500(9) . ?
N8 C49 1.486(12) . ?
N9 H9A 1.0000 . ?
N9 C56 1.49(2) . ?
N9 C57 1.444(14) . ?
N10 H10C 1.0000 . ?
N10 C62 1.402(15) . ?
N10 C63 1.53(2) . ?
N11 H11 1.0000 . ?
N11 C70 1.506(13) . ?
N11 C71 1.511(11) . ?
N12 H12C 1.0000 . ?
N12 C76 1.481(11) . ?
N12 C77 1.520(13) . ?
C90 C89 1.3900 . ?
C90 C85 1.3900 . ?
C89 H89 0.9500 . ?
C89 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C85 1.3900 . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
C126 C123 1.546(15) . ?
C122 H122 0.9500 . ?
C122 C123 1.3900 . ?
C122 C121 1.3900 . ?
C123 C124 1.3900 . ?
C124 H124 0.9500 . ?
C124 C125 1.3900 . ?
C125 H125 0.9500 . ?
C125 C120 1.3900 . ?
C120 C121 1.3900 . ?
C120 C119 1.526(14) . ?
C121 H121 0.9500 . ?
C119 H11A 0.9900 . ?
C119 H11B 0.9900 . ?
C118 C117 1.3900 . ?
C118 C113 1.3900 . ?
C117 H117 0.9500 . ?
C117 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C115 1.3900 . ?
C115 H115 0.9500 . ?
C115 C114 1.3900 . ?
C114 H114 0.9500 . ?
C114 C113 1.3900 . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C109 1.507(16) . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C107 C106 1.3900 . ?
C108 H108 0.9500 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C106 1.3900 . ?
C106 C105 1.517(15) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C104 C103 1.3900 . ?
C104 C99 1.3900 . ?
C103 H103 0.9500 . ?
C103 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C101 1.3900 . ?
C101 H101 0.9500 . ?
C101 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C99 1.3900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C95 1.527(15) . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C94 C93 1.3900 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
C96 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C92 1.3900 . ?
C92 C93 1.3900 . ?
C92 C91 1.488(14) . ?
C93 H93 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C127 C128 1.3900 . ?
C127 C132 1.3900 . ?
C128 H128 0.9500 . ?
C128 C129 1.3900 . ?
C129 H129 0.9500 . ?
C129 C130 1.3900 . ?
C130 H130 0.9500 . ?
C130 C131 1.3900 . ?
C131 H131 0.9500 . ?
C131 C132 1.3900 . ?
C133 H13A 0.9900 . ?
C133 H13B 0.9900 . ?
C133 C134 1.470(17) . ?
C135 H135 0.9500 . ?
C135 C134 1.3900 . ?
C135 C136 1.3900 . ?
C134 C139 1.3900 . ?
C139 H139 0.9500 . ?
C139 C138 1.3900 . ?
C138 H138 0.9500 . ?
C138 C137 1.3900 . ?
C137 C136 1.3900 . ?
C137 C140 1.546(15) . ?
C136 H136 0.9500 . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C142 H142 0.9500 . ?
C142 C143 1.3900 . ?
C143 H143 0.9500 . ?
C143 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 C145 1.3900 . ?
C145 H145 0.9500 . ?
C145 C146 1.3900 . ?
C147 H14C 0.9900 . ?
C147 H14D 0.9900 . ?
C147 C148 1.53(2) . ?
C149 H149 0.9500 . ?
C149 C148 1.3900 . ?
C149 C150 1.3900 . ?
C148 C153 1.3900 . ?
C153 H153 0.9500 . ?
C153 C152 1.3900 . ?
C152 H152 0.9500 . ?
C152 C151 1.3900 . ?
C151 C150 1.3900 . ?
C151 C154 1.58(2) . ?
C150 H150 0.9500 . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C155 C156 1.3900 . ?
C155 C160 1.3900 . ?
C156 H156 0.9500 . ?
C156 C157 1.3900 . ?
C157 H157 0.9500 . ?
C157 C158 1.3900 . ?
C158 H158 0.9500 . ?
C158 C159 1.3900 . ?
C159 H159 0.9500 . ?
C159 C160 1.3900 . ?
C161 H16A 0.9900 . ?
C161 H16B 0.9900 . ?
C161 C162 1.529(19) . ?
C167 H167 0.9500 . ?
C167 C162 1.3900 . ?
C167 C166 1.3900 . ?
C162 C163 1.3900 . ?
C163 H163 0.9500 . ?
C163 C164 1.3900 . ?
C164 H164 0.9500 . ?
C164 C165 1.3900 . ?
C165 C166 1.3900 . ?
C165 C168 1.48(2) . ?
C166 H166 0.9500 . ?
C168 H16C 0.9900 . ?
C168 H16D 0.9900 . ?
C6 C5 1.3900 . ?
C6 C1 1.3900 . ?
C5 H5A 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4A 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3A 0.9500 . ?
C3 C2 1.3900 . ?
C2 H2A 0.9500 . ?
C2 C1 1.3900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C39 1.489(16) . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C40 C41 1.3900 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 C41 1.3900 . ?
C36 C35 1.518(16) . ?
C41 H41 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34 C33 1.3900 . ?
C34 C29 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C29 1.3900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C25 1.536(16) . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C26 C27 1.3900 . ?
C25 C24 1.3900 . ?
C24 H24A 0.9500 . ?
C24 C23 1.3900 . ?
C23 H23A 0.9500 . ?
C23 C22 1.3900 . ?
C22 C27 1.3900 . ?
C22 C21 1.498(15) . ?
C27 H27 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 C19 1.3900 . ?
C20 C15 1.3900 . ?
C19 H19A 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18A 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17A 0.9500 . ?
C17 C16 1.3900 . ?
C16 H16E 0.9500 . ?
C16 C15 1.3900 . ?
C14 H14E 0.9900 . ?
C14 H14F 0.9900 . ?
C14 C11 1.507(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C8 1.3900 . ?
C8 C13 1.3900 . ?
C8 C7 1.561(13) . ?
C13 H13C 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.554(15) . ?
C55 H55 0.9500 . ?
C55 C50 1.3900 . ?
C55 C54 1.3900 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C53 C56 1.508(18) . ?
C54 H54 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.530(19) . ?
C69 H69 0.9500 . ?
C69 C64 1.3900 . ?
C69 C68 1.3900 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C67 C70 1.48(2) . ?
C68 H68 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.55(3) . ?
C83 H83 0.9500 . ?
C83 C78 1.3900 . ?
C83 C82 1.3900 . ?
C78 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C80 1.3900 . ?
C80 H80 0.9500 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C81 C84 1.566(18) . ?
C82 H82 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C4S C3S 1.46(4) . ?
C3S N2S 1.20(3) . ?
N1S C1S 1.18(2) . ?
C1S C2S 1.45(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N3S C5S 1.23(3) . ?
C5S C6S 1.37(3) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
N6S C11S 1.19(3) . ?
C11S C12S 1.53(3) . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
C9S C10S 1.43(2) . ?
C9S N5S 1.12(2) . ?
C10S H10G 0.9800 . ?
C10S H10H 0.9800 . ?
C10S H10I 0.9800 . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C8S C7S 1.44(3) . ?
C7S N4S 1.15(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1CA C1C H1CB 108.5 . . ?
C2C C1C H1CA 110.3 . . ?
C2C C1C H1CB 110.3 . . ?
O1C C1C H1CA 110.3 . . ?
O1C C1C H1CB 110.3 . . ?
O1C C1C C2C 107(3) . . ?
C1C C2C H2C 112.8 . . ?
C1C C2C C3C 95(3) . . ?
C3C C2C H2C 112.8 . . ?
N1C C2C C1C 107(3) . . ?
N1C C2C H2C 112.8 . . ?
N1C C2C C3C 115(3) . . ?
O3C C3C C2C 121(4) . . ?
O2C C3C C2C 134(5) . . ?
O2C C3C O3C 104(4) . . ?
O4C C4C O5C 119(4) . . ?
O4C C4C N1C 122(4) . . ?
O5C C4C N1C 119(4) . . ?
H5CA C5C H5CB 109.3 . . ?
C6C C5C H5CA 111.5 . . ?
C6C C5C H5CB 111.5 . . ?
O5C C5C H5CA 111.5 . . ?
O5C C5C H5CB 111.5 . . ?
O5C C5C C6C 101(3) . . ?
C11C C6C C5C 111(2) . . ?
C11C C6C C7C 120.0 . . ?
C7C C6C C5C 128(2) . . ?
C6C C11C H11E 120.0 . . ?
C6C C11C C10C 120.0 . . ?
C10C C11C H11E 120.0 . . ?
C11C C10C H10E 120.0 . . ?
C9C C10C C11C 120.0 . . ?
C9C C10C H10E 120.0 . . ?
C10C C9C H9C 120.0 . . ?
C10C C9C C8C 120.0 . . ?
C8C C9C H9C 120.0 . . ?
C9C C8C H8C 120.0 . . ?
C9C C8C C7C 120.0 . . ?
C7C C8C H8C 120.0 . . ?
C6C C7C H7C 120.0 . . ?
C8C C7C C6C 120.0 . . ?
C8C C7C H7C 120.0 . . ?
C4C O5C C5C 115(4) . . ?
C2C N1C H1C 120.2 . . ?
C4C N1C C2C 120(3) . . ?
C4C N1C H1C 120.2 . . ?
H1DA C1D H1DB 106.1 . . ?
C2D C1D H1DA 105.5 . . ?
C2D C1D H1DB 105.5 . . ?
O1D C1D H1DA 105.5 . . ?
O1D C1D H1DB 105.5 . . ?
O1D C1D C2D 127(3) . . ?
C1D C2D H2D 108.2 . . ?
C1D C2D C3D 108(3) . . ?
C3D C2D H2D 108.2 . . ?
N1D C2D C1D 113(3) . . ?
N1D C2D H2D 108.2 . . ?
N1D C2D C3D 112(3) . . ?
O2D C3D C2D 117(3) . . ?
O3D C3D C2D 127(3) . . ?
O3D C3D O2D 114(3) . . ?
O4D C4D O5D 129(4) . . ?
O4D C4D N1D 120(3) . . ?
O5D C4D N1D 110(3) . . ?
H5DA C5D H5DB 106.7 . . ?
C6D C5D H5DA 107.0 . . ?
C6D C5D H5DB 107.0 . . ?
O5D C5D H5DA 107.0 . . ?
O5D C5D H5DB 107.0 . . ?
O5D C5D C6D 122(3) . . ?
C7D C6D C5D 114(2) . . ?
C7D C6D C11D 120.0 . . ?
C11D C6D C5D 125(2) . . ?
C6D C7D H7D 120.0 . . ?
C8D C7D C6D 120.0 . . ?
C8D C7D H7D 120.0 . . ?
C7D C8D H8D 120.0 . . ?
C9D C8D C7D 120.0 . . ?
C9D C8D H8D 120.0 . . ?
C8D C9D H9D 120.0 . . ?
C8D C9D C10D 120.0 . . ?
C10D C9D H9D 120.0 . . ?
C9D C10D H10F 120.0 . . ?
C11D C10D C9D 120.0 . . ?
C11D C10D H10F 120.0 . . ?
C6D C11D H11F 120.0 . . ?
C10D C11D C6D 120.0 . . ?
C10D C11D H11F 120.0 . . ?
C5D O5D C4D 120(3) . . ?
C2D N1D C4D 126(3) . . ?
C2D N1D H1D 117.0 . . ?
C4D N1D H1D 117.0 . . ?
C1B N1B H1B 128.0 . . ?
C1B N1B C8B 104(3) . . ?
C8B N1B H1B 128.0 . . ?
N1B C1B H1BA 126.3 . . ?
N1B C1B C2B 107.4(17) . . ?
C2B C1B H1BA 126.3 . . ?
C3B C2B C1B 111.8(18) . . ?
C4B C3B C2B 138(3) . . ?
C4B C3B C8B 120.0 . . ?
C8B C3B C2B 102(3) . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B H7BA 120.0 . . ?
C8B C7B C6B 120.0 . . ?
C8B C7B H7BA 120.0 . . ?
C3B C8B N1B 115(3) . . ?
C7B C8B N1B 125(3) . . ?
C7B C8B C3B 120.0 . . ?
C1A N1A H1A 120.5 . . ?
C8A N1A H1A 120.5 . . ?
C8A N1A C1A 119(3) . . ?
N1A C1A H1AA 129.6 . . ?
N1A C1A C2A 101(3) . . ?
C2A C1A H1AA 129.6 . . ?
C1A C2A C9A 130(3) . . ?
C3A C2A C1A 106(2) . . ?
C3A C2A C9A 125(3) . . ?
C4A C3A C2A 131.8(18) . . ?
C4A C3A C8A 120.0 . . ?
C8A C3A C2A 108.2(18) . . ?
C3A C4A H4AA 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C4A C5A H5AA 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5AA 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A H7AA 120.0 . . ?
C8A C7A C6A 120.0 . . ?
C8A C7A H7AA 120.0 . . ?
N1A C8A C3A 106.3(19) . . ?
N1A C8A C7A 133.7(19) . . ?
C7A C8A C3A 120.0 . . ?
C2A C9A H9AA 110.3 . . ?
C2A C9A H9AB 110.3 . . ?
H9AA C9A H9AB 108.6 . . ?
C10A C9A C2A 107(3) . . ?
C10A C9A H9AA 110.3 . . ?
C10A C9A H9AB 110.3 . . ?
C9A C10A H10D 107.1 . . ?
C11A C10A C9A 108(3) . . ?
C11A C10A H10D 107.1 . . ?
N2A C10A C9A 114(4) . . ?
N2A C10A H10D 107.1 . . ?
N2A C10A C11A 114(4) . . ?
O3A C12A O4A 124(7) . . ?
O3A C12A N2A 123(7) . . ?
O4A C12A N2A 109(6) . . ?
C10A C11A O2A 110(4) . . ?
O1A C11A C10A 119(4) . . ?
O1A C11A O2A 131(4) . . ?
C12A O4A C13A 115(5) . . ?
C10A N2A H2AA 117.6 . . ?
C12A N2A C10A 125(5) . . ?
C12A N2A H2AA 117.6 . . ?
Cl13 Pd7 Cl14 93.85(14) . . ?
N14 Pd7 Cl14 90.9(4) . . ?
N14 Pd7 Cl13 171.4(3) . . ?
N14 Pd7 N13 84.3(5) . . ?
N13 Pd7 Cl14 174.3(3) . . ?
N13 Pd7 Cl13 91.3(3) . . ?
Cl18 Pd9 Cl17 92.80(16) . . ?
N18 Pd9 Cl18 90.1(4) . . ?
N18 Pd9 Cl17 176.9(4) . . ?
N17 Pd9 Cl18 175.4(4) . . ?
N17 Pd9 Cl17 91.8(4) . . ?
N17 Pd9 N18 85.3(5) . . ?
Cl15 Pd8 Cl16 93.09(16) . . ?
N16 Pd8 Cl16 90.4(4) . . ?
N16 Pd8 Cl15 175.6(4) . . ?
N16 Pd8 N15 84.0(5) . . ?
N15 Pd8 Cl16 173.2(3) . . ?
N15 Pd8 Cl15 92.7(3) . . ?
Cl20 Pd10 Cl19 93.72(15) . . ?
N19 Pd10 Cl19 91.8(3) . . ?
N19 Pd10 Cl20 174.3(3) . . ?
N20 Pd10 Cl19 175.5(3) . . ?
N20 Pd10 Cl20 90.6(3) . . ?
N20 Pd10 N19 83.9(4) . . ?
Cl21 Pd11 Cl22 91.4(2) . . ?
N21 Pd11 Cl21 89.7(4) . . ?
N21 Pd11 Cl22 172.3(4) . . ?
N21 Pd11 N22 87.0(4) . . ?
N22 Pd11 Cl21 176.3(4) . . ?
N22 Pd11 Cl22 92.1(3) . . ?
Cl24 Pd12 Cl23 94.2(2) . . ?
N23 Pd12 Cl23 92.3(4) . . ?
N23 Pd12 Cl24 173.1(5) . . ?
N23 Pd12 N24 83.9(5) . . ?
N24 Pd12 Cl23 176.1(4) . . ?
N24 Pd12 Cl24 89.7(4) . . ?
Cl1 Pd1 Cl2 93.83(14) . . ?
N2 Pd1 Cl2 90.9(4) . . ?
N2 Pd1 Cl1 171.8(3) . . ?
N1 Pd1 Cl2 175.5(4) . . ?
N1 Pd1 Cl1 90.2(4) . . ?
N1 Pd1 N2 85.3(5) . . ?
Cl6 Pd3 Cl5 92.98(15) . . ?
N6 Pd3 Cl6 90.8(4) . . ?
N6 Pd3 Cl5 175.8(4) . . ?
N6 Pd3 N5 84.0(5) . . ?
N5 Pd3 Cl6 174.6(4) . . ?
N5 Pd3 Cl5 92.3(4) . . ?
Cl3 Pd2 Cl4 92.64(16) . . ?
N4 Pd2 Cl4 91.3(4) . . ?
N4 Pd2 Cl3 175.3(4) . . ?
N3 Pd2 Cl4 173.1(3) . . ?
N3 Pd2 Cl3 92.1(3) . . ?
N3 Pd2 N4 84.2(5) . . ?
Cl7 Pd4 Cl8 93.73(15) . . ?
N7 Pd4 Cl7 90.7(3) . . ?
N7 Pd4 Cl8 175.6(3) . . ?
N7 Pd4 N8 86.3(3) . . ?
N8 Pd4 Cl7 176.7(3) . . ?
N8 Pd4 Cl8 89.3(3) . . ?
Cl9 Pd5 Cl10 92.0(2) . . ?
N9 Pd5 Cl9 89.5(4) . . ?
N9 Pd5 Cl10 171.7(4) . . ?
N10 Pd5 Cl9 172.2(4) . . ?
N10 Pd5 Cl10 95.6(4) . . ?
N10 Pd5 N9 82.7(5) . . ?
Cl11 Pd6 Cl12 91.9(4) . . ?
N11 Pd6 Cl11 90.9(4) . . ?
N11 Pd6 Cl12 176.7(5) . . ?
N11 Pd6 N12 87.1(4) . . ?
N12 Pd6 Cl11 177.4(4) . . ?
N12 Pd6 Cl12 90.0(5) . . ?
Pd7 N14 H14 106.9 . . ?
C90 N14 Pd7 107.8(7) . . ?
C90 N14 H14 106.9 . . ?
C90 N14 C91 115.6(11) . . ?
C91 N14 Pd7 112.2(7) . . ?
C91 N14 H14 106.9 . . ?
Pd7 N13 H13 105.2 . . ?
C85 N13 Pd7 108.5(8) . . ?
C85 N13 H13 105.2 . . ?
C85 N13 C126 114.9(10) . . ?
C126 N13 Pd7 116.8(9) . . ?
C126 N13 H13 105.2 . . ?
Pd9 N18 H18 107.5 . . ?
C119 N18 Pd9 110.9(9) . . ?
C119 N18 H18 107.5 . . ?
C119 N18 C118 115.6(11) . . ?
C118 N18 Pd9 107.7(7) . . ?
C118 N18 H18 107.5 . . ?
Pd9 N17 H17 106.4 . . ?
C113 N17 Pd9 108.7(8) . . ?
C113 N17 H17 106.4 . . ?
C113 N17 C112 112.5(12) . . ?
C112 N17 Pd9 115.8(11) . . ?
C112 N17 H17 106.4 . . ?
Pd8 N16 H16 108.9 . . ?
C105 N16 Pd8 107.9(8) . . ?
C105 N16 H16 108.9 . . ?
C104 N16 Pd8 108.0(6) . . ?
C104 N16 H16 108.9 . . ?
C104 N16 C105 114.1(11) . . ?
Pd8 N15 H15 104.2 . . ?
C99 N15 Pd8 109.3(7) . . ?
C99 N15 H15 104.2 . . ?
C99 N15 C98 116.9(12) . . ?
C98 N15 Pd8 116.4(10) . . ?
C98 N15 H15 104.2 . . ?
Pd10 N19 H19 106.3 . . ?
C127 N19 Pd10 107.5(6) . . ?
C127 N19 H19 106.3 . . ?
C127 N19 C168 114.8(12) . . ?
C168 N19 Pd10 114.9(10) . . ?
C168 N19 H19 106.3 . . ?
Pd10 N20 H20 107.3 . . ?
C132 N20 Pd10 108.1(7) . . ?
C132 N20 H20 107.3 . . ?
C132 N20 C133 115.3(11) . . ?
C133 N20 Pd10 111.3(8) . . ?
C133 N20 H20 107.3 . . ?
Pd11 N21 H21 106.1 . . ?
C140 N21 Pd11 119.8(9) . . ?
C140 N21 H21 106.1 . . ?
C141 N21 Pd11 106.8(6) . . ?
C141 N21 H21 106.1 . . ?
C141 N21 C140 111.2(9) . . ?
Pd11 N22 H22 108.3 . . ?
C146 N22 Pd11 106.1(6) . . ?
C146 N22 H22 108.3 . . ?
C146 N22 C147 104.2(11) . . ?
C147 N22 Pd11 121.0(12) . . ?
C147 N22 H22 108.3 . . ?
Pd12 N23 H23 100.0 . . ?
C154 N23 Pd12 120.4(14) . . ?
C154 N23 H23 100.0 . . ?
C155 N23 Pd12 111.2(11) . . ?
C155 N23 H23 100.0 . . ?
C155 N23 C154 119.6(17) . . ?
Pd12 N24 H24 109.3 . . ?
C160 N24 Pd12 106.7(9) . . ?
C160 N24 H24 109.3 . . ?
C160 N24 C161 114.5(13) . . ?
C161 N24 Pd12 107.6(10) . . ?
C161 N24 H24 109.3 . . ?
Pd1 N2 H2 108.5 . . ?
C6 N2 Pd1 106.6(7) . . ?
C6 N2 H2 108.5 . . ?
C6 N2 C7 115.3(11) . . ?
C7 N2 Pd1 109.3(7) . . ?
C7 N2 H2 108.5 . . ?
Pd1 N1 H1 107.3 . . ?
C1 N1 Pd1 107.6(7) . . ?
C1 N1 H1 107.3 . . ?
C1 N1 C42 110.9(11) . . ?
C42 N1 Pd1 116.2(9) . . ?
C42 N1 H1 107.3 . . ?
Pd3 N6 H6 107.3 . . ?
C35 N6 Pd3 110.0(10) . . ?
C35 N6 H6 107.3 . . ?
C34 N6 Pd3 108.0(8) . . ?
C34 N6 H6 107.3 . . ?
C34 N6 C35 116.7(12) . . ?
Pd3 N5 H5 106.0 . . ?
C29 N5 Pd3 107.8(9) . . ?
C29 N5 H5 106.0 . . ?
C28 N5 Pd3 116.0(11) . . ?
C28 N5 H5 106.0 . . ?
C28 N5 C29 114.1(12) . . ?
Pd2 N4 H4 107.7 . . ?
C21 N4 Pd2 109.3(9) . . ?
C21 N4 H4 107.7 . . ?
C21 N4 C20 115.4(12) . . ?
C20 N4 Pd2 108.6(7) . . ?
C20 N4 H4 107.7 . . ?
Pd2 N3 H3 105.6 . . ?
C15 N3 Pd2 110.9(7) . . ?
C15 N3 H3 105.6 . . ?
C15 N3 C14 110.1(11) . . ?
C14 N3 Pd2 118.1(10) . . ?
C14 N3 H3 105.6 . . ?
Pd4 N7 H7 107.7 . . ?
C43 N7 Pd4 108.2(6) . . ?
C43 N7 H7 107.7 . . ?
C43 N7 C84 110.3(10) . . ?
C84 N7 Pd4 114.9(9) . . ?
C84 N7 H7 107.7 . . ?
Pd4 N8 H8 108.6 . . ?
C48 N8 Pd4 107.1(6) . . ?
C48 N8 H8 108.6 . . ?
C49 N8 Pd4 110.4(8) . . ?
C49 N8 H8 108.6 . . ?
C49 N8 C48 113.4(10) . . ?
Pd5 N9 H9A 106.3 . . ?
C56 N9 Pd5 117.8(11) . . ?
C56 N9 H9A 106.3 . . ?
C57 N9 Pd5 107.1(8) . . ?
C57 N9 H9A 106.3 . . ?
C57 N9 C56 112.3(13) . . ?
Pd5 N10 H10C 105.5 . . ?
C62 N10 Pd5 107.9(9) . . ?
C62 N10 H10C 105.5 . . ?
C62 N10 C63 116.8(11) . . ?
C63 N10 Pd5 114.7(9) . . ?
C63 N10 H10C 105.5 . . ?
Pd6 N11 H11 108.0 . . ?
C70 N11 Pd6 117.6(12) . . ?
C70 N11 H11 108.0 . . ?
C70 N11 C71 107.1(14) . . ?
C71 N11 Pd6 107.8(9) . . ?
C71 N11 H11 108.0 . . ?
Pd6 N12 H12C 110.2 . . ?
C76 N12 Pd6 105.8(8) . . ?
C76 N12 H12C 110.2 . . ?
C76 N12 C77 111.4(15) . . ?
C77 N12 Pd6 109.0(14) . . ?
C77 N12 H12C 110.2 . . ?
C89 C90 N14 122.8(7) . . ?
C89 C90 C85 120.0 . . ?
C85 C90 N14 117.1(7) . . ?
C90 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C87 C86 H86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C90 C85 N13 117.4(8) . . ?
C86 C85 N13 122.1(8) . . ?
C86 C85 C90 120.0 . . ?
N13 C126 H12A 109.4 . . ?
N13 C126 H12B 109.4 . . ?
N13 C126 C123 111.1(11) . . ?
H12A C126 H12B 108.0 . . ?
C123 C126 H12A 109.4 . . ?
C123 C126 H12B 109.4 . . ?
C123 C122 H122 120.0 . . ?
C123 C122 C121 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C126 119.2(8) . . ?
C122 C123 C124 120.0 . . ?
C124 C123 C126 120.8(8) . . ?
C123 C124 H124 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 H125 120.0 . . ?
C124 C125 C120 120.0 . . ?
C120 C125 H125 120.0 . . ?
C125 C120 C119 120.0(8) . . ?
C121 C120 C125 120.0 . . ?
C121 C120 C119 119.7(8) . . ?
C122 C121 H121 120.0 . . ?
C120 C121 C122 120.0 . . ?
C120 C121 H121 120.0 . . ?
N18 C119 C120 114.1(11) . . ?
N18 C119 H11A 108.7 . . ?
N18 C119 H11B 108.7 . . ?
C120 C119 H11A 108.7 . . ?
C120 C119 H11B 108.7 . . ?
H11A C119 H11B 107.6 . . ?
C117 C118 N18 122.6(8) . . ?
C117 C118 C113 120.0 . . ?
C113 C118 N18 117.3(8) . . ?
C118 C117 H117 120.0 . . ?
C116 C117 C118 120.0 . . ?
C116 C117 H117 120.0 . . ?
C117 C116 H116 120.0 . . ?
C117 C116 C115 120.0 . . ?
C115 C116 H116 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C118 C113 N17 117.6(9) . . ?
C114 C113 N17 122.0(9) . . ?
C114 C113 C118 120.0 . . ?
N17 C112 H11C 109.7 . . ?
N17 C112 H11D 109.7 . . ?
H11C C112 H11D 108.2 . . ?
C109 C112 N17 109.7(10) . . ?
C109 C112 H11C 109.7 . . ?
C109 C112 H11D 109.7 . . ?
C108 C107 H107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C107 C108 H108 120.0 . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C108 C109 C112 117.0(10) . . ?
C110 C109 C112 122.9(10) . . ?
C110 C109 C108 120.0 . . ?
C109 C110 H110 120.0 . . ?
C109 C110 C111 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 120.0 . . ?
C110 C111 C106 120.0 . . ?
C106 C111 H111 120.0 . . ?
C107 C106 C105 118.0(8) . . ?
C111 C106 C107 120.0 . . ?
C111 C106 C105 122.0(8) . . ?
N16 C105 H10A 108.8 . . ?
N16 C105 H10B 108.8 . . ?
C106 C105 N16 113.7(11) . . ?
C106 C105 H10A 108.8 . . ?
C106 C105 H10B 108.8 . . ?
H10A C105 H10B 107.7 . . ?
C103 C104 N16 122.6(7) . . ?
C103 C104 C99 120.0 . . ?
C99 C104 N16 117.3(7) . . ?
C104 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C99 C100 C101 120.0 . . ?
C99 C100 H100 120.0 . . ?
C104 C99 N15 118.3(7) . . ?
C100 C99 N15 121.7(7) . . ?
C100 C99 C104 120.0 . . ?
N15 C98 H98A 109.3 . . ?
N15 C98 H98B 109.3 . . ?
N15 C98 C95 111.6(9) . . ?
H98A C98 H98B 108.0 . . ?
C95 C98 H98A 109.3 . . ?
C95 C98 H98B 109.3 . . ?
C95 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C98 116.2(9) . . ?
C94 C95 C96 120.0 . . ?
C96 C95 C98 123.6(9) . . ?
C95 C96 H96 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C96 C97 H97 120.0 . . ?
C92 C97 C96 120.0 . . ?
C92 C97 H97 120.0 . . ?
C97 C92 C93 120.0 . . ?
C97 C92 C91 122.1(9) . . ?
C93 C92 C91 117.8(9) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
N14 C91 H91A 109.2 . . ?
N14 C91 H91B 109.2 . . ?
C92 C91 N14 111.9(9) . . ?
C92 C91 H91A 109.2 . . ?
C92 C91 H91B 109.2 . . ?
H91A C91 H91B 107.9 . . ?
C128 C127 N19 121.8(7) . . ?
C128 C127 C132 120.0 . . ?
C132 C127 N19 118.1(7) . . ?
C127 C128 H128 120.0 . . ?
C127 C128 C129 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 H129 120.0 . . ?
C130 C129 C128 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C130 H130 120.0 . . ?
C129 C130 C131 120.0 . . ?
C131 C130 H130 120.0 . . ?
C130 C131 H131 120.0 . . ?
C132 C131 C130 120.0 . . ?
C132 C131 H131 120.0 . . ?
C127 C132 N20 117.9(7) . . ?
C131 C132 N20 122.1(7) . . ?
C131 C132 C127 120.0 . . ?
N20 C133 H13A 108.5 . . ?
N20 C133 H13B 108.5 . . ?
H13A C133 H13B 107.5 . . ?
C134 C133 N20 115.1(11) . . ?
C134 C133 H13A 108.5 . . ?
C134 C133 H13B 108.5 . . ?
C134 C135 H135 120.0 . . ?
C134 C135 C136 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C134 C133 118.0(9) . . ?
C135 C134 C139 120.0 . . ?
C139 C134 C133 122.0(9) . . ?
C134 C139 H139 120.0 . . ?
C134 C139 C138 120.0 . . ?
C138 C139 H139 120.0 . . ?
C139 C138 H138 120.0 . . ?
C137 C138 C139 120.0 . . ?
C137 C138 H138 120.0 . . ?
C138 C137 C140 119.8(8) . . ?
C136 C137 C138 120.0 . . ?
C136 C137 C140 120.2(8) . . ?
C135 C136 H136 120.0 . . ?
C137 C136 C135 120.0 . . ?
C137 C136 H136 120.0 . . ?
N21 C140 C137 111.3(11) . . ?
N21 C140 H14A 109.4 . . ?
N21 C140 H14B 109.4 . . ?
C137 C140 H14A 109.4 . . ?
C137 C140 H14B 109.4 . . ?
H14A C140 H14B 108.0 . . ?
C142 C141 N21 122.1(7) . . ?
C142 C141 C146 120.0 . . ?
C146 C141 N21 117.9(7) . . ?
C141 C142 H142 120.0 . . ?
C141 C142 C143 120.0 . . ?
C143 C142 H142 120.0 . . ?
C142 C143 H143 120.0 . . ?
C144 C143 C142 120.0 . . ?
C144 C143 H143 120.0 . . ?
C143 C144 H144 120.0 . . ?
C145 C144 C143 120.0 . . ?
C145 C144 H144 120.0 . . ?
C144 C145 H145 120.0 . . ?
C144 C145 C146 120.0 . . ?
C146 C145 H145 120.0 . . ?
C141 C146 N22 117.6(7) . . ?
C145 C146 N22 122.2(7) . . ?
C145 C146 C141 120.0 . . ?
N22 C147 H14C 110.0 . . ?
N22 C147 H14D 110.0 . . ?
N22 C147 C148 108.6(15) . . ?
H14C C147 H14D 108.4 . . ?
C148 C147 H14C 110.0 . . ?
C148 C147 H14D 110.0 . . ?
C148 C149 H149 120.0 . . ?
C148 C149 C150 120.0 . . ?
C150 C149 H149 120.0 . . ?
C149 C148 C147 119.7(12) . . ?
C149 C148 C153 120.0 . . ?
C153 C148 C147 120.2(12) . . ?
C148 C153 H153 120.0 . . ?
C152 C153 C148 120.0 . . ?
C152 C153 H153 120.0 . . ?
C153 C152 H152 120.0 . . ?
C153 C152 C151 120.0 . . ?
C151 C152 H152 120.0 . . ?
C152 C151 C154 125.0(14) . . ?
C150 C151 C152 120.0 . . ?
C150 C151 C154 114.8(14) . . ?
C149 C150 H150 120.0 . . ?
C151 C150 C149 120.0 . . ?
C151 C150 H150 120.0 . . ?
N23 C154 C151 109.3(17) . . ?
N23 C154 H15A 109.8 . . ?
N23 C154 H15B 109.8 . . ?
C151 C154 H15A 109.8 . . ?
C151 C154 H15B 109.8 . . ?
H15A C154 H15B 108.3 . . ?
C156 C155 N23 125.4(12) . . ?
C156 C155 C160 120.0 . . ?
C160 C155 N23 114.6(12) . . ?
C155 C156 H156 120.0 . . ?
C155 C156 C157 120.0 . . ?
C157 C156 H156 120.0 . . ?
C156 C157 H157 120.0 . . ?
C158 C157 C156 120.0 . . ?
C158 C157 H157 120.0 . . ?
C157 C158 H158 120.0 . . ?
C157 C158 C159 120.0 . . ?
C159 C158 H158 120.0 . . ?
C158 C159 H159 120.0 . . ?
C160 C159 C158 120.0 . . ?
C160 C159 H159 120.0 . . ?
C155 C160 N24 116.3(11) . . ?
C159 C160 N24 123.6(11) . . ?
C159 C160 C155 120.0 . . ?
N24 C161 H16A 109.4 . . ?
N24 C161 H16B 109.4 . . ?
H16A C161 H16B 108.0 . . ?
C162 C161 N24 111.3(11) . . ?
C162 C161 H16A 109.4 . . ?
C162 C161 H16B 109.4 . . ?
C162 C167 H167 120.0 . . ?
C162 C167 C166 120.0 . . ?
C166 C167 H167 120.0 . . ?
C167 C162 C161 122.8(11) . . ?
C167 C162 C163 120.0 . . ?
C163 C162 C161 117.2(11) . . ?
C162 C163 H163 120.0 . . ?
C162 C163 C164 120.0 . . ?
C164 C163 H163 120.0 . . ?
C163 C164 H164 120.0 . . ?
C163 C164 C165 120.0 . . ?
C165 C164 H164 120.0 . . ?
C164 C165 C168 121.2(10) . . ?
C166 C165 C164 120.0 . . ?
C166 C165 C168 118.7(10) . . ?
C167 C166 H166 120.0 . . ?
C165 C166 C167 120.0 . . ?
C165 C166 H166 120.0 . . ?
N19 C168 H16C 109.4 . . ?
N19 C168 H16D 109.4 . . ?
C165 C168 N19 111.0(12) . . ?
C165 C168 H16C 109.4 . . ?
C165 C168 H16D 109.4 . . ?
H16C C168 H16D 108.0 . . ?
C5 C6 N2 121.5(7) . . ?
C5 C6 C1 120.0 . . ?
C1 C6 N2 118.3(7) . . ?
C6 C5 H5A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C3 C2 C1 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C6 C1 N1 117.3(8) . . ?
C2 C1 N1 122.0(8) . . ?
C2 C1 C6 120.0 . . ?
N1 C42 H42A 108.8 . . ?
N1 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C39 C42 N1 113.6(11) . . ?
C39 C42 H42A 108.8 . . ?
C39 C42 H42B 108.8 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C39 C42 120.9(9) . . ?
C38 C39 C42 119.1(9) . . ?
C38 C39 C40 120.0 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 C41 120.0 . . ?
C37 C36 C35 120.0(9) . . ?
C41 C36 C35 120.0(9) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 C40 120.0 . . ?
C36 C41 H41 120.0 . . ?
N6 C35 H35A 109.4 . . ?
N6 C35 H35B 109.4 . . ?
C36 C35 N6 111.3(11) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C33 C34 N6 121.8(9) . . ?
C33 C34 C29 120.0 . . ?
C29 C34 N6 118.0(9) . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C34 C29 N5 118.5(9) . . ?
C30 C29 N5 121.3(9) . . ?
C30 C29 C34 120.0 . . ?
N5 C28 H28A 109.2 . . ?
N5 C28 H28B 109.2 . . ?
N5 C28 C25 112.2(12) . . ?
H28A C28 H28B 107.9 . . ?
C25 C28 H28A 109.2 . . ?
C25 C28 H28B 109.2 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C25 C28 119.1(9) . . ?
C26 C25 C24 120.0 . . ?
C24 C25 C28 120.8(9) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C24 C23 C22 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 117.9(9) . . ?
C27 C22 C21 122.0(9) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 C26 120.0 . . ?
C22 C27 H27 120.0 . . ?
N4 C21 C22 115.5(12) . . ?
N4 C21 H21A 108.4 . . ?
N4 C21 H21B 108.4 . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C19 C20 N4 122.6(7) . . ?
C19 C20 C15 120.0 . . ?
C15 C20 N4 117.3(7) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C16 H16E 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16E 120.0 . . ?
C20 C15 N3 116.2(7) . . ?
C16 C15 N3 123.8(7) . . ?
C16 C15 C20 120.0 . . ?
N3 C14 H14E 109.3 . . ?
N3 C14 H14F 109.3 . . ?
H14E C14 H14F 108.0 . . ?
C11 C14 N3 111.6(10) . . ?
C11 C14 H14E 109.3 . . ?
C11 C14 H14F 109.3 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C11 C14 118.3(9) . . ?
C12 C11 C10 120.0 . . ?
C10 C11 C14 121.7(9) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C7 119.0(8) . . ?
C13 C8 C9 120.0 . . ?
C13 C8 C7 120.9(8) . . ?
C12 C13 H13C 120.0 . . ?
C8 C13 C12 120.0 . . ?
C8 C13 H13C 120.0 . . ?
N2 C7 C8 109.7(9) . . ?
N2 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C44 C43 N7 121.5(7) . . ?
C44 C43 C48 120.0 . . ?
C48 C43 N7 117.8(7) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 N8 117.0(7) . . ?
C47 C48 N8 123.0(6) . . ?
C47 C48 C43 120.0 . . ?
N8 C49 H49A 108.9 . . ?
N8 C49 H49B 108.9 . . ?
N8 C49 C50 113.2(11) . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C50 C55 H55 120.0 . . ?
C50 C55 C54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C50 C49 120.2(8) . . ?
C55 C50 C51 120.0 . . ?
C51 C50 C49 119.7(8) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C56 118.8(10) . . ?
C54 C53 C52 120.0 . . ?
C54 C53 C56 121.1(10) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
N9 C56 C53 115.1(12) . . ?
N9 C56 H56A 108.5 . . ?
N9 C56 H56B 108.5 . . ?
C53 C56 H56A 108.5 . . ?
C53 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
C58 C57 N9 122.3(9) . . ?
C58 C57 C62 120.0 . . ?
C62 C57 N9 117.7(9) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C57 C62 N10 118.7(8) . . ?
C61 C62 N10 121.3(9) . . ?
C61 C62 C57 120.0 . . ?
N10 C63 H63A 108.0 . . ?
N10 C63 H63B 108.0 . . ?
H63A C63 H63B 107.2 . . ?
C64 C63 N10 117.4(13) . . ?
C64 C63 H63A 108.0 . . ?
C64 C63 H63B 108.0 . . ?
C64 C69 H69 120.0 . . ?
C64 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C64 C63 122.9(9) . . ?
C69 C64 C65 120.0 . . ?
C65 C64 C63 117.1(9) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 C70 122.5(12) . . ?
C68 C67 C70 117.4(12) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
N11 C70 H70A 108.3 . . ?
N11 C70 H70B 108.3 . . ?
C67 C70 N11 115.8(18) . . ?
C67 C70 H70A 108.3 . . ?
C67 C70 H70B 108.3 . . ?
H70A C70 H70B 107.4 . . ?
C72 C71 N11 122.6(11) . . ?
C72 C71 C76 120.0 . . ?
C76 C71 N11 115.6(11) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 N12 118.6(12) . . ?
C75 C76 N12 121.4(12) . . ?
C75 C76 C71 120.0 . . ?
N12 C77 H77A 109.4 . . ?
N12 C77 H77B 109.4 . . ?
N12 C77 C78 111.1(17) . . ?
H77A C77 H77B 108.0 . . ?
C78 C77 H77A 109.4 . . ?
C78 C77 H77B 109.4 . . ?
C78 C83 H83 120.0 . . ?
C78 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C78 C77 115.7(14) . . ?
C83 C78 C79 120.0 . . ?
C79 C78 C77 124.3(14) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 C84 118.3(9) . . ?
C82 C81 C84 121.7(9) . . ?
C83 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
N7 C84 C81 113.4(11) . . ?
N7 C84 H84A 108.9 . . ?
N7 C84 H84B 108.9 . . ?
C81 C84 H84A 108.9 . . ?
C81 C84 H84B 108.9 . . ?
H84A C84 H84B 107.7 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
N2S C3S C4S 177(3) . . ?
N1S C1S C2S 177.2(16) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N3S C5S C6S 167(3) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N6S C11S C12S 175(2) . . ?
C11S C12S H12D 109.5 . . ?
C11S C12S H12E 109.5 . . ?
C11S C12S H12F 109.5 . . ?
H12D C12S H12E 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 109.5 . . ?
N5S C9S C10S 177(4) . . ?
C9S C10S H10G 109.5 . . ?
C9S C10S H10H 109.5 . . ?
C9S C10S H10I 109.5 . . ?
H10G C10S H10H 109.5 . . ?
H10G C10S H10I 109.5 . . ?
H10H C10S H10I 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
N4S C7S C8S 178(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1C C2C C3C O3C 132(5) . . . . ?
C1C C2C C3C O2C -56(7) . . . . ?
C1C C2C N1C C4C 177(4) . . . . ?
C3C C2C N1C C4C -79(5) . . . . ?
C5C C6C C11C C10C -173(3) . . . . ?
C5C C6C C7C C8C 171(3) . . . . ?
C6C C5C O5C C4C -167(3) . . . . ?
C6C C11C C10C C9C 0.0 . . . . ?
C11C C6C C7C C8C 0.0 . . . . ?
C11C C10C C9C C8C 0.0 . . . . ?
C10C C9C C8C C7C 0.0 . . . . ?
C9C C8C C7C C6C 0.0 . . . . ?
C7C C6C C11C C10C 0.0 . . . . ?
O1C C1C C2C C3C 174(3) . . . . ?
O1C C1C C2C N1C -68(4) . . . . ?
O4C C4C O5C C5C -14(6) . . . . ?
O4C C4C N1C C2C -21(6) . . . . ?
O5C C4C N1C C2C 162(4) . . . . ?
O5C C5C C6C C11C 172(3) . . . . ?
O5C C5C C6C C7C 0(5) . . . . ?
N1C C2C C3C O3C 20(6) . . . . ?
N1C C2C C3C O2C -168(6) . . . . ?
N1C C4C O5C C5C 164(4) . . . . ?
C1D C2D C3D O2D -55(5) . . . . ?
C1D C2D C3D O3D 108(5) . . . . ?
C1D C2D N1D C4D 170(4) . . . . ?
C3D C2D N1D C4D -69(5) . . . . ?
C5D C6D C7D C8D -171(3) . . . . ?
C5D C6D C11D C10D 170(3) . . . . ?
C6D C5D O5D C4D 177(3) . . . . ?
C6D C7D C8D C9D 0.0 . . . . ?
C7D C6D C11D C10D 0.0 . . . . ?
C7D C8D C9D C10D 0.0 . . . . ?
C8D C9D C10D C11D 0.0 . . . . ?
C9D C10D C11D C6D 0.0 . . . . ?
C11D C6D C7D C8D 0.0 . . . . ?
O1D C1D C2D C3D -60(4) . . . . ?
O1D C1D C2D N1D 64(5) . . . . ?
O4D C4D O5D C5D -3(7) . . . . ?
O4D C4D N1D C2D 4(7) . . . . ?
O5D C4D N1D C2D -180(3) . . . . ?
O5D C5D C6D C7D 40(4) . . . . ?
O5D C5D C6D C11D -130(4) . . . . ?
N1D C2D C3D O2D -180(4) . . . . ?
N1D C2D C3D O3D -17(7) . . . . ?
N1D C4D O5D C5D -179(3) . . . . ?
N1B C1B C2B C3B -0.8(16) . . . . ?
C1B N1B C8B C3B 0(2) . . . . ?
C1B N1B C8B C7B -178.6(17) . . . . ?
C1B C2B C3B C4B 179(2) . . . . ?
C1B C2B C3B C8B 1(2) . . . . ?
C2B C3B C4B C5B -177(3) . . . . ?
C2B C3B C8B N1B -1(2) . . . . ?
C2B C3B C8B C7B 178(2) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C3B C8B N1B -179(3) . . . . ?
C4B C3B C8B C7B 0.0 . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
C6B C7B C8B N1B 179(3) . . . . ?
C6B C7B C8B C3B 0.0 . . . . ?
C8B N1B C1B C2B 0.3(15) . . . . ?
C8B C3B C4B C5B 0.0 . . . . ?
N1A C1A C2A C3A -0.6(10) . . . . ?
N1A C1A C2A C9A 179(3) . . . . ?
C1A N1A C8A C3A 1.6(16) . . . . ?
C1A N1A C8A C7A -179.9(12) . . . . ?
C1A C2A C3A C4A -179.1(12) . . . . ?
C1A C2A C3A C8A 1.6(14) . . . . ?
C1A C2A C9A C10A 20(5) . . . . ?
C2A C3A C4A C5A -179.2(19) . . . . ?
C2A C3A C8A N1A -1.9(16) . . . . ?
C2A C3A C8A C7A 179.4(15) . . . . ?
C2A C9A C10A C11A 153(4) . . . . ?
C2A C9A C10A N2A -81(5) . . . . ?
C3A C2A C9A C10A -160(3) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C3A C8A N1A 178.7(16) . . . . ?
C4A C3A C8A C7A 0.0 . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
C6A C7A C8A N1A -178(2) . . . . ?
C6A C7A C8A C3A 0.0 . . . . ?
C8A N1A C1A C2A -0.6(13) . . . . ?
C8A C3A C4A C5A 0.0 . . . . ?
C9A C2A C3A C4A 1(4) . . . . ?
C9A C2A C3A C8A -178(3) . . . . ?
C9A C10A C11A O2A -94(4) . . . . ?
C9A C10A C11A O1A 91(4) . . . . ?
C9A C10A N2A C12A 162(4) . . . . ?
C11A C10A N2A C12A -74(6) . . . . ?
O3A C12A O4A C13A -12(8) . . . . ?
O3A C12A N2A C10A 4(9) . . . . ?
O4A C12A N2A C10A 165(4) . . . . ?
N2A C10A C11A O2A 139(4) . . . . ?
N2A C10A C11A O1A -36(4) . . . . ?
N2A C12A O4A C13A -173(4) . . . . ?
Pd7 N14 C90 C89 -160.4(5) . . . . ?
Pd7 N14 C90 C85 22.3(8) . . . . ?
Pd7 N14 C91 C92 170.9(9) . . . . ?
Pd7 N13 C85 C90 -6.2(8) . . . . ?
Pd7 N13 C85 C86 165.3(5) . . . . ?
Pd7 N13 C126 C123 55.2(13) . . . . ?
Pd9 N18 C119 C120 174.3(9) . . . . ?
Pd9 N18 C118 C117 -165.0(6) . . . . ?
Pd9 N18 C118 C113 19.1(10) . . . . ?
Pd9 N17 C113 C118 -3.9(10) . . . . ?
Pd9 N17 C113 C114 169.3(6) . . . . ?
Pd9 N17 C112 C109 50.6(16) . . . . ?
Pd8 N16 C105 C106 162.7(9) . . . . ?
Pd8 N16 C104 C103 -168.2(4) . . . . ?
Pd8 N16 C104 C99 15.9(9) . . . . ?
Pd8 N15 C99 C104 -8.3(8) . . . . ?
Pd8 N15 C99 C100 170.5(5) . . . . ?
Pd8 N15 C98 C95 59.2(14) . . . . ?
Pd10 N19 C127 C128 -166.4(6) . . . . ?
Pd10 N19 C127 C132 9.8(11) . . . . ?
Pd10 N19 C168 C165 -46.0(16) . . . . ?
Pd10 N20 C132 C127 -19.0(10) . . . . ?
Pd10 N20 C132 C131 163.5(6) . . . . ?
Pd10 N20 C133 C134 -175.5(9) . . . . ?
Pd11 N21 C140 C137 66.1(12) . . . . ?
Pd11 N21 C141 C142 162.4(5) . . . . ?
Pd11 N21 C141 C146 -18.0(10) . . . . ?
Pd11 N22 C146 C141 11.2(11) . . . . ?
Pd11 N22 C146 C145 -164.5(5) . . . . ?
Pd11 N22 C147 C148 66.7(17) . . . . ?
Pd12 N23 C154 C151 -54(2) . . . . ?
Pd12 N23 C155 C156 -158.1(10) . . . . ?
Pd12 N23 C155 C160 20.6(15) . . . . ?
Pd12 N24 C160 C155 -17.0(13) . . . . ?
Pd12 N24 C160 C159 160.4(10) . . . . ?
Pd12 N24 C161 C162 175.6(11) . . . . ?
Pd1 N2 C6 C5 161.2(5) . . . . ?
Pd1 N2 C6 C1 -23.3(8) . . . . ?
Pd1 N2 C7 C8 -168.9(8) . . . . ?
Pd1 N1 C1 C6 3.3(9) . . . . ?
Pd1 N1 C1 C2 -166.9(5) . . . . ?
Pd1 N1 C42 C39 -51.7(16) . . . . ?
Pd3 N6 C35 C36 -173.4(9) . . . . ?
Pd3 N6 C34 C33 165.2(6) . . . . ?
Pd3 N6 C34 C29 -19.6(11) . . . . ?
Pd3 N5 C29 C34 5.3(10) . . . . ?
Pd3 N5 C29 C30 -169.5(6) . . . . ?
Pd3 N5 C28 C25 -47.3(15) . . . . ?
Pd2 N4 C21 C22 -162.2(11) . . . . ?
Pd2 N4 C20 C19 169.2(5) . . . . ?
Pd2 N4 C20 C15 -15.4(9) . . . . ?
Pd2 N3 C15 C20 7.5(9) . . . . ?
Pd2 N3 C15 C16 -171.5(5) . . . . ?
Pd2 N3 C14 C11 -47.9(16) . . . . ?
Pd4 N7 C43 C44 166.9(6) . . . . ?
Pd4 N7 C43 C48 -3.4(11) . . . . ?
Pd4 N7 C84 C81 46.0(14) . . . . ?
Pd4 N8 C48 C43 19.5(10) . . . . ?
Pd4 N8 C48 C47 -162.1(6) . . . . ?
Pd4 N8 C49 C50 175.1(8) . . . . ?
Pd5 N9 C56 C53 -65.1(18) . . . . ?
Pd5 N9 C57 C58 -164.7(6) . . . . ?
Pd5 N9 C57 C62 16.2(10) . . . . ?
Pd5 N10 C62 C57 -18.2(11) . . . . ?
Pd5 N10 C62 C61 164.1(6) . . . . ?
Pd5 N10 C63 C64 -59.4(14) . . . . ?
Pd6 N11 C70 C67 35(2) . . . . ?
Pd6 N11 C71 C72 162.6(8) . . . . ?
Pd6 N11 C71 C76 -2.1(12) . . . . ?
Pd6 N12 C76 C71 24.2(13) . . . . ?
Pd6 N12 C76 C75 -156.3(8) . . . . ?
Pd6 N12 C77 C78 178.6(15) . . . . ?
N14 C90 C89 C88 -177.2(9) . . . . ?
N14 C90 C85 N13 -11.0(9) . . . . ?
N14 C90 C85 C86 177.3(8) . . . . ?
N13 C126 C123 C122 -97.9(11) . . . . ?
N13 C126 C123 C124 79.5(13) . . . . ?
N18 C118 C117 C116 -175.8(11) . . . . ?
N18 C118 C113 N17 -10.6(11) . . . . ?
N18 C118 C113 C114 176.0(10) . . . . ?
N17 C112 C109 C108 -90.6(14) . . . . ?
N17 C112 C109 C110 86.4(15) . . . . ?
N16 C104 C103 C102 -175.8(9) . . . . ?
N16 C104 C99 N15 -5.3(9) . . . . ?
N16 C104 C99 C100 176.0(9) . . . . ?
N15 C98 C95 C94 -105.0(12) . . . . ?
N15 C98 C95 C96 71.2(14) . . . . ?
N19 C127 C128 C129 176.1(11) . . . . ?
N19 C127 C132 N20 6.2(12) . . . . ?
N19 C127 C132 C131 -176.2(11) . . . . ?
N20 C133 C134 C135 79.5(13) . . . . ?
N20 C133 C134 C139 -100.7(12) . . . . ?
N21 C141 C142 C143 179.5(10) . . . . ?
N21 C141 C146 N22 4.7(12) . . . . ?
N21 C141 C146 C145 -179.5(9) . . . . ?
N22 C147 C148 C149 83.0(17) . . . . ?
N22 C147 C148 C153 -98.4(15) . . . . ?
N23 C155 C156 C157 178.6(18) . . . . ?
N23 C155 C160 N24 -1.2(15) . . . . ?
N23 C155 C160 C159 -178.8(16) . . . . ?
N24 C161 C162 C167 -94.9(15) . . . . ?
N24 C161 C162 C163 83.3(16) . . . . ?
N2 C6 C5 C4 175.4(9) . . . . ?
N2 C6 C1 N1 14.1(9) . . . . ?
N2 C6 C1 C2 -175.6(9) . . . . ?
N1 C42 C39 C40 -82.3(15) . . . . ?
N1 C42 C39 C38 96.0(13) . . . . ?
N6 C34 C33 C32 175.1(11) . . . . ?
N6 C34 C29 N5 9.9(11) . . . . ?
N6 C34 C29 C30 -175.3(11) . . . . ?
N5 C28 C25 C26 -86.6(14) . . . . ?
N5 C28 C25 C24 90.2(14) . . . . ?
N4 C20 C19 C18 175.3(9) . . . . ?
N4 C20 C15 N3 5.4(10) . . . . ?
N4 C20 C15 C16 -175.6(9) . . . . ?
N3 C14 C11 C12 -78.7(14) . . . . ?
N3 C14 C11 C10 101.2(12) . . . . ?
N7 C43 C44 C45 -170.1(11) . . . . ?
N7 C43 C48 N8 -11.1(11) . . . . ?
N7 C43 C48 C47 170.4(11) . . . . ?
N8 C49 C50 C55 104.4(11) . . . . ?
N8 C49 C50 C51 -73.5(13) . . . . ?
N9 C57 C58 C59 -179.0(11) . . . . ?
N9 C57 C62 N10 1.3(12) . . . . ?
N9 C57 C62 C61 179.1(10) . . . . ?
N10 C63 C64 C69 101.1(13) . . . . ?
N10 C63 C64 C65 -80.0(13) . . . . ?
N11 C71 C72 C73 -164.1(15) . . . . ?
N11 C71 C76 N12 -15.4(13) . . . . ?
N11 C71 C76 C75 165.1(13) . . . . ?
N12 C77 C78 C83 100.7(19) . . . . ?
N12 C77 C78 C79 -77(2) . . . . ?
C90 N14 C91 C92 -64.9(14) . . . . ?
C90 C89 C88 C87 0.0 . . . . ?
C89 C90 C85 N13 171.7(8) . . . . ?
C89 C90 C85 C86 0.0 . . . . ?
C89 C88 C87 C86 0.0 . . . . ?
C88 C87 C86 C85 0.0 . . . . ?
C87 C86 C85 N13 -171.3(9) . . . . ?
C87 C86 C85 C90 0.0 . . . . ?
C85 N13 C126 C123 -73.6(14) . . . . ?
C85 C90 C89 C88 0.0 . . . . ?
C126 N13 C85 C90 126.6(10) . . . . ?
C126 N13 C85 C86 -61.9(12) . . . . ?
C126 C123 C124 C125 -177.4(10) . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C122 C121 C120 0.0 . . . . ?
C123 C124 C125 C120 0.0 . . . . ?
C124 C125 C120 C121 0.0 . . . . ?
C124 C125 C120 C119 -174.4(10) . . . . ?
C125 C120 C121 C122 0.0 . . . . ?
C125 C120 C119 N18 99.8(12) . . . . ?
C121 C122 C123 C126 177.5(10) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C121 C120 C119 N18 -74.6(14) . . . . ?
C119 N18 C118 C117 70.4(13) . . . . ?
C119 N18 C118 C113 -105.5(10) . . . . ?
C119 C120 C121 C122 174.4(10) . . . . ?
C118 N18 C119 C120 -62.7(14) . . . . ?
C118 C117 C116 C115 0.0 . . . . ?
C117 C118 C113 N17 173.3(10) . . . . ?
C117 C118 C113 C114 0.0 . . . . ?
C117 C116 C115 C114 0.0 . . . . ?
C116 C115 C114 C113 0.0 . . . . ?
C115 C114 C113 N17 -173.0(11) . . . . ?
C115 C114 C113 C118 0.0 . . . . ?
C113 N17 C112 C109 -75.3(17) . . . . ?
C113 C118 C117 C116 0.0 . . . . ?
C112 N17 C113 C118 125.7(10) . . . . ?
C112 N17 C113 C114 -61.1(13) . . . . ?
C112 C109 C110 C111 -176.9(11) . . . . ?
C107 C108 C109 C112 177.0(10) . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C107 C106 C105 N16 -82.7(13) . . . . ?
C108 C107 C106 C111 0.0 . . . . ?
C108 C107 C106 C105 178.6(10) . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 C106 0.0 . . . . ?
C110 C111 C106 C107 0.0 . . . . ?
C110 C111 C106 C105 -178.6(11) . . . . ?
C111 C106 C105 N16 95.9(12) . . . . ?
C106 C107 C108 C109 0.0 . . . . ?
C105 N16 C104 C103 71.9(10) . . . . ?
C105 N16 C104 C99 -104.0(9) . . . . ?
C104 N16 C105 C106 -77.3(13) . . . . ?
C104 C103 C102 C101 0.0 . . . . ?
C103 C104 C99 N15 178.7(7) . . . . ?
C103 C104 C99 C100 0.0 . . . . ?
C103 C102 C101 C100 0.0 . . . . ?
C102 C101 C100 C99 0.0 . . . . ?
C101 C100 C99 N15 -178.7(7) . . . . ?
C101 C100 C99 C104 0.0 . . . . ?
C99 N15 C98 C95 -72.5(14) . . . . ?
C99 C104 C103 C102 0.0 . . . . ?
C98 N15 C99 C104 126.6(9) . . . . ?
C98 N15 C99 C100 -54.7(12) . . . . ?
C98 C95 C96 C97 -176.0(9) . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C94 C93 C92 0.0 . . . . ?
C95 C96 C97 C92 0.0 . . . . ?
C96 C97 C92 C93 0.0 . . . . ?
C96 C97 C92 C91 -177.9(9) . . . . ?
C97 C92 C93 C94 0.0 . . . . ?
C97 C92 C91 N14 89.8(12) . . . . ?
C93 C94 C95 C98 176.3(9) . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C93 C92 C91 N14 -88.2(13) . . . . ?
C91 N14 C90 C89 73.1(10) . . . . ?
C91 N14 C90 C85 -104.1(9) . . . . ?
C91 C92 C93 C94 178.0(9) . . . . ?
C127 N19 C168 C165 79.4(15) . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C127 C132 N20 -177.5(11) . . . . ?
C128 C127 C132 C131 0.0 . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C130 C131 C132 N20 177.4(11) . . . . ?
C130 C131 C132 C127 0.0 . . . . ?
C132 N20 C133 C134 60.9(15) . . . . ?
C132 C127 C128 C129 0.0 . . . . ?
C133 N20 C132 C127 106.2(10) . . . . ?
C133 N20 C132 C131 -71.3(13) . . . . ?
C133 C134 C139 C138 -179.8(11) . . . . ?
C135 C134 C139 C138 0.0 . . . . ?
C134 C135 C136 C137 0.0 . . . . ?
C134 C139 C138 C137 0.0 . . . . ?
C139 C138 C137 C136 0.0 . . . . ?
C139 C138 C137 C140 -178.0(10) . . . . ?
C138 C137 C136 C135 0.0 . . . . ?
C138 C137 C140 N21 -94.1(11) . . . . ?
C136 C135 C134 C133 179.8(11) . . . . ?
C136 C135 C134 C139 0.0 . . . . ?
C136 C137 C140 N21 87.9(12) . . . . ?
C140 N21 C141 C142 -65.2(13) . . . . ?
C140 N21 C141 C146 114.3(10) . . . . ?
C140 C137 C136 C135 178.0(10) . . . . ?
C141 N21 C140 C137 -59.3(13) . . . . ?
C141 C142 C143 C144 0.0 . . . . ?
C142 C141 C146 N22 -175.8(10) . . . . ?
C142 C141 C146 C145 0.0 . . . . ?
C142 C143 C144 C145 0.0 . . . . ?
C143 C144 C145 C146 0.0 . . . . ?
C144 C145 C146 N22 175.6(11) . . . . ?
C144 C145 C146 C141 0.0 . . . . ?
C146 N22 C147 C148 -174.2(13) . . . . ?
C146 C141 C142 C143 0.0 . . . . ?
C147 N22 C146 C141 -117.6(12) . . . . ?
C147 N22 C146 C145 66.7(14) . . . . ?
C147 C148 C153 C152 -178.6(15) . . . . ?
C149 C148 C153 C152 0.0 . . . . ?
C148 C149 C150 C151 0.0 . . . . ?
C148 C153 C152 C151 0.0 . . . . ?
C153 C152 C151 C150 0.0 . . . . ?
C153 C152 C151 C154 174.9(17) . . . . ?
C152 C151 C150 C149 0.0 . . . . ?
C152 C151 C154 N23 -88(2) . . . . ?
C150 C149 C148 C147 178.6(15) . . . . ?
C150 C149 C148 C153 0.0 . . . . ?
C150 C151 C154 N23 87.5(19) . . . . ?
C154 N23 C155 C156 54(2) . . . . ?
C154 N23 C155 C160 -126.9(16) . . . . ?
C154 C151 C150 C149 -175.4(16) . . . . ?
C155 N23 C154 C151 90(2) . . . . ?
C155 C156 C157 C158 0.0 . . . . ?
C156 C155 C160 N24 177.5(15) . . . . ?
C156 C155 C160 C159 0.0 . . . . ?
C156 C157 C158 C159 0.0 . . . . ?
C157 C158 C159 C160 0.0 . . . . ?
C158 C159 C160 N24 -177.4(16) . . . . ?
C158 C159 C160 C155 0.0 . . . . ?
C160 N24 C161 C162 57.3(19) . . . . ?
C160 C155 C156 C157 0.0 . . . . ?
C161 N24 C160 C155 101.9(13) . . . . ?
C161 N24 C160 C159 -80.7(18) . . . . ?
C161 C162 C163 C164 -178.3(11) . . . . ?
C167 C162 C163 C164 0.0 . . . . ?
C162 C167 C166 C165 0.0 . . . . ?
C162 C163 C164 C165 0.0 . . . . ?
C163 C164 C165 C166 0.0 . . . . ?
C163 C164 C165 C168 176.7(12) . . . . ?
C164 C165 C166 C167 0.0 . . . . ?
C164 C165 C168 N19 91.0(14) . . . . ?
C166 C167 C162 C161 178.2(12) . . . . ?
C166 C167 C162 C163 0.0 . . . . ?
C166 C165 C168 N19 -92.3(14) . . . . ?
C168 N19 C127 C128 64.5(14) . . . . ?
C168 N19 C127 C132 -119.4(11) . . . . ?
C168 C165 C166 C167 -176.7(11) . . . . ?
C6 N2 C7 C8 71.0(14) . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C6 C1 N1 -170.4(8) . . . . ?
C5 C6 C1 C2 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C3 C2 C1 N1 169.9(9) . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C1 N1 C42 C39 71.6(15) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C42 N1 C1 C6 -124.8(10) . . . . ?
C42 N1 C1 C2 65.0(12) . . . . ?
C42 C39 C38 C37 -178.3(10) . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C38 C37 C36 C41 0.0 . . . . ?
C38 C37 C36 C35 -178.5(10) . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C37 C36 C35 N6 77.8(14) . . . . ?
C41 C40 C39 C42 178.3(10) . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C41 C36 C35 N6 -100.7(12) . . . . ?
C35 N6 C34 C33 -70.4(14) . . . . ?
C35 N6 C34 C29 104.8(11) . . . . ?
C35 C36 C41 C40 178.5(10) . . . . ?
C34 N6 C35 C36 63.2(16) . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C33 C34 C29 N5 -174.8(10) . . . . ?
C33 C34 C29 C30 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 N5 174.7(11) . . . . ?
C31 C30 C29 C34 0.0 . . . . ?
C29 N5 C28 C25 79.0(16) . . . . ?
C29 C34 C33 C32 0.0 . . . . ?
C28 N5 C29 C34 -125.2(11) . . . . ?
C28 N5 C29 C30 60.0(13) . . . . ?
C28 C25 C24 C23 -176.8(11) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 C27 0.0 . . . . ?
C24 C23 C22 C21 179.2(10) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C23 C22 C21 N4 84.6(15) . . . . ?
C27 C26 C25 C28 176.8(11) . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C27 C22 C21 N4 -96.3(15) . . . . ?
C21 N4 C20 C19 -67.6(12) . . . . ?
C21 N4 C20 C15 107.8(10) . . . . ?
C21 C22 C27 C26 -179.1(11) . . . . ?
C20 N4 C21 C22 75.0(16) . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C20 C15 N3 -179.0(8) . . . . ?
C19 C20 C15 C16 0.0 . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 N3 179.0(9) . . . . ?
C17 C16 C15 C20 0.0 . . . . ?
C15 N3 C14 C11 80.9(15) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C14 N3 C15 C20 -125.1(9) . . . . ?
C14 N3 C15 C16 55.9(12) . . . . ?
C14 C11 C10 C9 -180.0(9) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C10 C9 C8 C7 -176.1(8) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C9 C8 C7 N2 81.4(12) . . . . ?
C13 C12 C11 C14 180.0(9) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C8 C7 N2 -94.7(11) . . . . ?
C7 N2 C6 C5 -77.2(11) . . . . ?
C7 N2 C6 C1 98.3(10) . . . . ?
C7 C8 C13 C12 176.0(8) . . . . ?
C43 N7 C84 C81 -76.6(13) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C43 C48 N8 178.4(10) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 N8 -178.3(11) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C48 N8 C49 C50 -64.7(14) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C49 N8 C48 C43 -102.6(10) . . . . ?
C49 N8 C48 C47 75.8(12) . . . . ?
C49 C50 C51 C52 177.9(10) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
C50 C55 C54 C53 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C56 177.3(10) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C53 C56 N9 -87.5(16) . . . . ?
C54 C55 C50 C49 -177.9(10) . . . . ?
C54 C55 C50 C51 0.0 . . . . ?
C54 C53 C56 N9 89.8(17) . . . . ?
C56 N9 C57 C58 64.4(14) . . . . ?
C56 N9 C57 C62 -114.6(12) . . . . ?
C56 C53 C54 C55 -177.3(11) . . . . ?
C57 N9 C56 C53 60.1(19) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C57 C62 N10 -177.7(11) . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 N10 177.7(11) . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C62 N10 C63 C64 172.9(11) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
C63 N10 C62 C57 112.7(11) . . . . ?
C63 N10 C62 C61 -65.0(13) . . . . ?
C63 C64 C65 C66 -178.9(14) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C64 C69 C68 C67 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C70 176.8(16) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C70 N11 -80.1(19) . . . . ?
C68 C69 C64 C63 178.9(15) . . . . ?
C68 C69 C64 C65 0.0 . . . . ?
C68 C67 C70 N11 96.8(17) . . . . ?
C70 N11 C71 C72 -69.9(16) . . . . ?
C70 N11 C71 C76 125.4(13) . . . . ?
C70 C67 C68 C69 -177.0(15) . . . . ?
C71 N11 C70 C67 -86.3(18) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C71 C76 N12 179.5(14) . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 N12 -179.5(14) . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C76 N12 C77 C78 -65(2) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C77 N12 C76 C71 -94.1(17) . . . . ?
C77 N12 C76 C75 85.4(19) . . . . ?
C77 C78 C79 C80 177.5(12) . . . . ?
C83 C78 C79 C80 0.0 . . . . ?
C78 C83 C82 C81 0.0 . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C79 C80 C81 C84 178.9(9) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C80 C81 C84 N7 -88.7(12) . . . . ?
C82 C83 C78 C77 -177.7(11) . . . . ?
C82 C83 C78 C79 0.0 . . . . ?
C82 C81 C84 N7 90.2(12) . . . . ?
C84 N7 C43 C44 -66.6(13) . . . . ?
C84 N7 C43 C48 123.1(9) . . . . ?
C84 C81 C82 C83 -178.9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.83(4)
2 0.17(4)

