# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2237859'
loop_
_audit_author_name
_audit_author_address
'Shohei Katao'
;Nara Institute of Science and Technology
Japan
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_audit_creation_date             2022-01-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 N2 O2'
_chemical_formula_sum            'C32 H30 N2 O2'
_chemical_formula_weight         474.58
_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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.965(3)
_cell_length_b                   13.578(6)
_cell_length_c                   23.645(10)
_cell_angle_alpha                83.988(6)
_cell_angle_beta                 84.232(7)
_cell_angle_gamma                81.323(6)
_cell_volume                     2504.6(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1316
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.4411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29232
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.738
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'Rigaku curved IP area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Imaging plate area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku VariMax RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              'MicroMax 007'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4640
_reflns_number_total             9134
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         9134
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1954
_refine_ls_R_factor_gt           0.1311
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.001
_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          0.3418
_refine_ls_wR_factor_ref         0.3926
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C64-C63
 1.52 with sigma of 0.02
 C62-C61
 1.52 with sigma of 0.02
 C60-C61
 1.52 with sigma of 0.02
 C63-C62
 1.52 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C57(H57A,H57B), C25(H25A,H25B), C58(H58A,H58B), C59(H59A,H59B), C26(H26A,
 H26B), C60(H60A,H60B), C27(H27A,H27B), C30(H30A,H30B), C62(H62A,H62B),
 C61(H61A,H61B), C28(H28A,H28B), C31(H31A,H31B), C29(H29A,H29B), C63(H63A,H63B)
3.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C15(H15), C19(H19), C17(H17), C47(H47), C49(H49),
 C52(H52), C37(H37), C42(H42), C43(H43), C34(H34), C53(H53), C51(H51), C40(H40),
  C2(H2), C5(H5), C11(H11), C41(H41), C36(H36), C35(H35), C10(H10), C3(H3),
 C4(H4), C8(H8), C9(H9)
3.c Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O2 O 0.1683(5) 0.1034(3) 0.98829(14) 0.0497(10) Uani 1 1 d . . . . .
O3 O 0.8389(5) 0.1092(3) 0.62826(14) 0.0483(10) Uani 1 1 d . . . . .
O4 O 0.7222(5) 0.3897(3) 0.50940(15) 0.0523(10) Uani 1 1 d . . . . .
O1 O 0.1964(5) 0.3874(2) 0.87124(15) 0.0523(10) Uani 1 1 d . . . . .
N4 N 0.7911(5) 0.2526(3) 0.56996(16) 0.0411(11) Uani 1 1 d . . . . .
N3 N 0.5568(6) 0.1913(3) 0.82268(17) 0.0425(11) Uani 1 1 d . . . . .
N1 N 0.0656(6) 0.3097(3) 0.67759(17) 0.0461(11) Uani 1 1 d . . . . .
N2 N 0.1925(6) 0.2431(3) 0.92846(17) 0.0437(11) Uani 1 1 d . . . . .
C23 C 0.1523(6) 0.1447(4) 0.9416(2) 0.0406(12) Uani 1 1 d . . . . .
C24 C 0.0828(6) 0.1521(4) 0.8403(2) 0.0406(12) Uani 1 1 d . . . . .
C14 C 0.1164(7) 0.2513(4) 0.8311(2) 0.0423(12) Uani 1 1 d . . . . .
C45 C 0.7693(7) 0.1949(4) 0.6223(2) 0.0394(12) Uani 1 1 d . . . . .
C54 C 0.5966(7) 0.3957(4) 0.6042(2) 0.0426(13) Uani 1 1 d . . . . .
C22 C 0.0937(6) 0.0984(3) 0.8948(2) 0.0408(12) Uani 1 1 d . . . . .
C46 C 0.6633(6) 0.2457(4) 0.6684(2) 0.0400(12) Uani 1 1 d . . . . .
C55 C 0.7046(7) 0.3478(4) 0.5567(2) 0.0436(13) Uani 1 1 d . . . . .
C38 C 0.6309(7) 0.1420(4) 0.9135(2) 0.0470(13) Uani 1 1 d . . . . .
C18 C 0.0382(7) 0.1052(3) 0.7944(2) 0.0408(12) Uani 1 1 d . . . . .
C39 C 0.5693(7) 0.0606(4) 0.8914(2) 0.0460(13) Uani 1 1 d . . . . .
C44 C 0.5289(7) 0.0931(4) 0.8353(2) 0.0448(13) Uani 1 1 d . . . . .
C20 C -0.0017(7) -0.0411(4) 0.8593(2) 0.0482(14) Uani 1 1 d . . . . .
H20 H -0.032993 -0.106336 0.866159 0.058 Uiso 1 1 calc R U . . .
C48 C 0.5619(7) 0.2450(4) 0.7677(2) 0.0420(13) Uani 1 1 d . . . . .
C21 C 0.0488(7) 0.0048(4) 0.9044(2) 0.0446(13) Uani 1 1 d . . . . .
H21 H 0.051561 -0.029572 0.941457 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1703(7) 0.3008(4) 0.8774(2) 0.0459(13) Uani 1 1 d . . . . .
C15 C 0.1056(7) 0.3030(4) 0.7782(2) 0.0438(13) Uani 1 1 d . . . . .
H15 H 0.124013 0.370992 0.772850 0.053 Uiso 1 1 calc R U . . .
C19 C -0.0059(7) 0.0084(4) 0.8054(2) 0.0452(13) Uani 1 1 d . . . . .
H19 H -0.039161 -0.023555 0.775230 0.054 Uiso 1 1 calc R U . . .
C56 C 0.5831(6) 0.3446(4) 0.6579(2) 0.0398(12) Uani 1 1 d . . . . .
C17 C 0.0352(7) 0.1586(4) 0.7401(2) 0.0457(13) Uani 1 1 d . . . . .
H17 H 0.010340 0.126914 0.708620 0.055 Uiso 1 1 calc R U . . .
C47 C 0.6487(6) 0.1960(4) 0.7217(2) 0.0399(12) Uani 1 1 d . . . . .
H47 H 0.697596 0.127804 0.727571 0.048 Uiso 1 1 calc R U . . .
C57 C 0.9019(7) 0.2063(4) 0.5242(2) 0.0459(13) Uani 1 1 d . . . . .
H57A H 0.991487 0.156569 0.541060 0.055 Uiso 1 1 calc R U . . .
H57B H 0.958765 0.258239 0.500427 0.055 Uiso 1 1 calc R U . . .
C49 C 0.4811(7) 0.3408(4) 0.7590(2) 0.0420(13) Uani 1 1 d . . . . .
H49 H 0.420702 0.372812 0.790370 0.050 Uiso 1 1 calc R U . . .
C52 C 0.4060(7) 0.5368(4) 0.6385(2) 0.0489(14) Uani 1 1 d . . . . .
H52 H 0.343665 0.601548 0.631459 0.059 Uiso 1 1 calc R U . . .
C50 C 0.4862(7) 0.3929(4) 0.7042(2) 0.0453(13) Uani 1 1 d . . . . .
C16 C 0.0674(7) 0.2555(4) 0.7319(2) 0.0454(13) Uani 1 1 d . . . . .
C37 C 0.6920(7) 0.1533(4) 0.9646(2) 0.0483(14) Uani 1 1 d . . . . .
H37 H 0.697808 0.100103 0.994113 0.058 Uiso 1 1 calc R U . . .
C42 C 0.4423(7) -0.0617(4) 0.8263(2) 0.0494(14) Uani 1 1 d . . . . .
H42 H 0.398524 -0.105379 0.804424 0.059 Uiso 1 1 calc R U . . .
C12 C -0.0099(7) 0.4092(4) 0.6668(2) 0.0485(14) Uani 1 1 d . . . . .
C33 C 0.6232(7) 0.2213(4) 0.8699(2) 0.0469(13) Uani 1 1 d . . . . .
C43 C 0.4619(7) 0.0310(4) 0.8027(2) 0.0462(13) Uani 1 1 d . . . . .
H43 H 0.431178 0.053238 0.765218 0.055 Uiso 1 1 calc R U . . .
C7 C 0.0436(8) 0.4432(4) 0.6106(2) 0.0550(16) Uani 1 1 d . . . . .
C34 C 0.6757(7) 0.3108(4) 0.8775(2) 0.0499(14) Uani 1 1 d . . . . .
H34 H 0.669734 0.364756 0.848416 0.060 Uiso 1 1 calc R U . . .
C53 C 0.5068(7) 0.4910(4) 0.5933(2) 0.0484(14) Uani 1 1 d . . . . .
H53 H 0.513323 0.524650 0.556064 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2621(7) 0.2877(4) 0.9736(2) 0.0497(14) Uani 1 1 d . . . . .
H25A H 0.337428 0.335953 0.955471 0.060 Uiso 1 1 calc R U . . .
H25B H 0.332835 0.234251 0.995936 0.060 Uiso 1 1 calc R U . . .
C51 C 0.3970(7) 0.4886(4) 0.6929(2) 0.0499(14) Uani 1 1 d . . . . .
H51 H 0.329406 0.520825 0.722889 0.060 Uiso 1 1 calc R U . . .
C40 C 0.5473(7) -0.0358(4) 0.9133(2) 0.0507(14) Uani 1 1 d . . . . .
H40 H 0.576925 -0.059587 0.950726 0.061 Uiso 1 1 calc R U . . .
C6 C 0.1539(7) 0.3625(4) 0.5862(2) 0.0488(14) Uani 1 1 d . . . . .
C2 C 0.2717(7) 0.1924(4) 0.6198(2) 0.0475(14) Uani 1 1 d . . . . .
H2 H 0.281322 0.138007 0.648532 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2454(7) 0.3540(5) 0.5335(2) 0.0527(15) Uani 1 1 d . . . . .
H5 H 0.238134 0.408410 0.504719 0.063 Uiso 1 1 calc R U . . .
C11 C -0.1189(7) 0.4692(4) 0.7019(2) 0.0512(15) Uani 1 1 d . . . . .
H11 H -0.152531 0.445169 0.739917 0.061 Uiso 1 1 calc R U . . .
C41 C 0.4836(8) -0.0960(4) 0.8812(2) 0.0565(15) Uani 1 1 d . . . . .
H41 H 0.467138 -0.161795 0.896356 0.068 Uiso 1 1 calc R U . . .
C1 C 0.1679(7) 0.2812(4) 0.6288(2) 0.0466(14) Uani 1 1 d . . . . .
C36 C 0.7440(7) 0.2417(5) 0.9722(2) 0.0607(17) Uani 1 1 d . . . . .
H36 H 0.785368 0.250683 1.007315 0.073 Uiso 1 1 calc R U . . .
C58 C 0.8050(7) 0.1548(4) 0.4864(2) 0.0492(14) Uani 1 1 d . . . . .
H58A H 0.758568 0.098314 0.509454 0.059 Uiso 1 1 calc R U . . .
H58B H 0.707402 0.202777 0.473174 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7366(7) 0.3187(4) 0.9285(2) 0.0561(15) Uani 1 1 d . . . . .
H35 H 0.775472 0.379316 0.934443 0.067 Uiso 1 1 calc R U . . .
C10 C -0.1786(8) 0.5657(4) 0.6803(3) 0.0621(17) Uani 1 1 d . . . . .
H10 H -0.256347 0.608049 0.703418 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3616(8) 0.1865(5) 0.5664(2) 0.0581(16) Uani 1 1 d . . . . .
H3 H 0.435438 0.126600 0.559003 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3476(8) 0.2645(5) 0.5237(2) 0.0587(17) Uani 1 1 d . . . . .
H4 H 0.408554 0.256578 0.487441 0.070 Uiso 1 1 calc R U . . .
C8 C -0.0167(8) 0.5414(4) 0.5908(3) 0.0628(18) Uani 1 1 d . . . . .
H8 H 0.018041 0.566947 0.553223 0.075 Uiso 1 1 calc R U . . .
C9 C -0.1260(9) 0.6006(4) 0.6257(3) 0.0658(18) Uani 1 1 d . . . . .
H9 H -0.166538 0.667288 0.611946 0.079 Uiso 1 1 calc R U . . .
C59 C 0.9104(8) 0.1162(4) 0.4357(2) 0.0576(15) Uani 1 1 d . . . . .
H59A H 1.001361 0.063064 0.448687 0.069 Uiso 1 1 calc R U . . .
H59B H 0.965739 0.171068 0.414363 0.069 Uiso 1 1 calc R U . . .
C26 C 0.1275(8) 0.3409(4) 1.0138(2) 0.0603(16) Uani 1 1 d . . . . .
H26A H 0.047527 0.388226 0.991088 0.072 Uiso 1 1 calc R U . . .
H26B H 0.061855 0.290994 1.035730 0.072 Uiso 1 1 calc R U . . .
C60 C 0.8050(9) 0.0739(5) 0.3958(3) 0.0688(18) Uani 1 1 d D . . . .
H60A H 0.883525 0.041270 0.365864 0.083 Uiso 1 1 calc R U . . .
H60B H 0.744773 0.021729 0.417922 0.083 Uiso 1 1 calc R U . . .
C27 C 0.1993(11) 0.3972(6) 1.0548(3) 0.093(2) Uani 1 1 d . . . . .
H27A H 0.249236 0.452330 1.031527 0.111 Uiso 1 1 calc R U . . .
H27B H 0.100698 0.428881 1.078601 0.111 Uiso 1 1 calc R U . . .
C30 C 0.5043(14) 0.3747(7) 1.1773(4) 0.122(3) Uani 1 1 d . . . . .
H30A H 0.476372 0.310185 1.196515 0.147 Uiso 1 1 calc R U . . .
H30B H 0.504479 0.421304 1.206787 0.147 Uiso 1 1 calc R U . . .
C64 C 0.2570(13) 0.1225(6) 0.3014(4) 0.122(4) Uani 1 1 d D . . . .
H64A H 0.318980 0.095062 0.267286 0.183 Uiso 1 1 calc R U . . .
H64B H 0.179163 0.182778 0.290014 0.183 Uiso 1 1 calc R U . . .
H64C H 0.191533 0.072637 0.322317 0.183 Uiso 1 1 calc R U . . .
C62 C 0.5476(18) 0.1002(9) 0.3367(5) 0.217(9) Uani 1 1 d D . . . .
H62A H 0.591009 0.096510 0.296100 0.260 Uiso 1 1 calc R U . . .
H62B H 0.546651 0.030724 0.354162 0.260 Uiso 1 1 calc R U . . .
C61 C 0.6766(17) 0.1503(7) 0.3675(5) 0.180(7) Uani 1 1 d D . . . .
H61A H 0.736633 0.194636 0.339053 0.216 Uiso 1 1 calc R U . . .
H61B H 0.611837 0.192120 0.396495 0.216 Uiso 1 1 calc R U . . .
C28 C 0.3142(18) 0.3557(8) 1.0904(5) 0.153(5) Uani 1 1 d . . . . .
H28A H 0.418906 0.330160 1.067064 0.184 Uiso 1 1 calc R U . . .
H28B H 0.270541 0.296878 1.111902 0.184 Uiso 1 1 calc R U . . .
C31 C 0.6909(19) 0.3580(9) 1.1422(5) 0.161(5) Uani 1 1 d . . . . .
H31A H 0.708761 0.419935 1.117759 0.193 Uiso 1 1 calc R U . . .
H31B H 0.694639 0.303759 1.117031 0.193 Uiso 1 1 calc R U . . .
C32 C 0.845(3) 0.3292(10) 1.1843(7) 0.259(10) Uani 1 1 d . . . . .
H32A H 0.842874 0.383177 1.208928 0.388 Uiso 1 1 calc R U . . .
H32B H 0.954438 0.320119 1.161321 0.388 Uiso 1 1 calc R U . . .
H32C H 0.829285 0.266974 1.207987 0.388 Uiso 1 1 calc R U . . .
C29 C 0.3667(19) 0.4195(9) 1.1343(5) 0.163(5) Uani 1 1 d . . . . .
H29A H 0.261422 0.444277 1.157532 0.195 Uiso 1 1 calc R U . . .
H29B H 0.407765 0.478768 1.112458 0.195 Uiso 1 1 calc R U . . .
C63 C 0.3812(18) 0.1487(12) 0.3389(7) 0.236(9) Uani 1 1 d D . . . .
H63A H 0.386753 0.221167 0.330621 0.284 Uiso 1 1 calc R U . . .
H63B H 0.331779 0.138558 0.378802 0.284 Uiso 1 1 calc R U . . .


_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
O2 C23 1.194(5) . ?
O3 C45 1.211(6) . ?
O4 C55 1.206(6) . ?
O1 C13 1.216(6) . ?
N4 C45 1.404(6) . ?
N4 C55 1.390(6) . ?
N4 C57 1.460(7) . ?
N3 C44 1.383(6) . ?
N3 C48 1.423(6) . ?
N3 C33 1.404(6) . ?
N1 C16 1.412(6) . ?
N1 C12 1.403(7) . ?
N1 C1 1.397(7) . ?
N2 C23 1.416(6) . ?
N2 C13 1.382(6) . ?
N2 C25 1.473(7) . ?
C23 C22 1.475(7) . ?
C24 C14 1.402(6) . ?
C24 C22 1.416(6) . ?
C24 C18 1.416(7) . ?
C14 C13 1.473(7) . ?
C14 C15 1.373(6) . ?
C45 C46 1.475(7) . ?
C54 C55 1.487(8) . ?
C54 C56 1.384(6) . ?
C54 C53 1.392(7) . ?
C22 C21 1.362(6) . ?
C46 C56 1.406(7) . ?
C46 C47 1.369(6) . ?
C38 C39 1.439(8) . ?
C38 C37 1.378(7) . ?
C38 C33 1.409(7) . ?
C18 C19 1.403(6) . ?
C18 C17 1.407(6) . ?
C39 C44 1.408(7) . ?
C39 C40 1.385(7) . ?
C44 C43 1.393(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.409(7) . ?
C20 C19 1.379(7) . ?
C48 C47 1.401(7) . ?
C48 C49 1.366(7) . ?
C21 H21 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.407(7) . ?
C19 H19 0.9500 . ?
C56 C50 1.433(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.368(7) . ?
C47 H47 0.9500 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.522(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.410(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.410(8) . ?
C52 C51 1.380(7) . ?
C50 C51 1.397(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.362(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.347(7) . ?
C42 C41 1.388(7) . ?
C12 C7 1.405(7) . ?
C12 C11 1.375(8) . ?
C33 C34 1.377(7) . ?
C43 H43 0.9500 . ?
C7 C6 1.431(9) . ?
C7 C8 1.395(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.365(8) . ?
C53 H53 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.510(8) . ?
C51 H51 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.354(8) . ?
C6 C5 1.384(8) . ?
C6 C1 1.415(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.378(8) . ?
C2 C3 1.390(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.388(7) . ?
C41 H41 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.389(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.487(8) . ?
C35 H35 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.374(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(8) . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.367(9) . ?
C9 H9 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.531(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.500(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.498(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.329(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.623(16) . ?
C30 C29 1.580(13) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C63 1.496(12) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.586(13) . ?
C62 C63 1.386(13) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.544(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.632(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?

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
C45 N4 C57 117.7(4) . . ?
C55 N4 C45 125.0(4) . . ?
C55 N4 C57 117.1(4) . . ?
C44 N3 C48 126.3(4) . . ?
C44 N3 C33 108.0(4) . . ?
C33 N3 C48 123.7(4) . . ?
C12 N1 C16 125.1(5) . . ?
C1 N1 C16 125.1(5) . . ?
C1 N1 C12 108.5(4) . . ?
C23 N2 C25 116.9(4) . . ?
C13 N2 C23 125.7(4) . . ?
C13 N2 C25 117.4(4) . . ?
O2 C23 N2 120.2(5) . . ?
O2 C23 C22 123.6(4) . . ?
N2 C23 C22 116.3(4) . . ?
C14 C24 C22 120.9(5) . . ?
C14 C24 C18 119.4(4) . . ?
C22 C24 C18 119.7(4) . . ?
C24 C14 C13 120.7(4) . . ?
C15 C14 C24 120.7(5) . . ?
C15 C14 C13 118.5(4) . . ?
O3 C45 N4 120.3(5) . . ?
O3 C45 C46 123.5(4) . . ?
N4 C45 C46 116.1(4) . . ?
C56 C54 C55 120.0(5) . . ?
C56 C54 C53 120.9(5) . . ?
C53 C54 C55 119.1(4) . . ?
C24 C22 C23 119.7(4) . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 C24 120.4(5) . . ?
C56 C46 C45 120.2(4) . . ?
C47 C46 C45 118.9(5) . . ?
C47 C46 C56 120.9(5) . . ?
O4 C55 N4 120.8(5) . . ?
O4 C55 C54 122.5(5) . . ?
N4 C55 C54 116.6(4) . . ?
C37 C38 C39 133.5(5) . . ?
C37 C38 C33 120.0(5) . . ?
C33 C38 C39 106.6(5) . . ?
C19 C18 C24 118.5(4) . . ?
C19 C18 C17 122.9(5) . . ?
C17 C18 C24 118.6(4) . . ?
C44 C39 C38 107.1(4) . . ?
C40 C39 C38 134.0(5) . . ?
C40 C39 C44 118.9(5) . . ?
N3 C44 C39 109.3(5) . . ?
N3 C44 C43 129.8(5) . . ?
C43 C44 C39 120.8(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(5) . . ?
C47 C48 N3 118.2(5) . . ?
C49 C48 N3 121.5(5) . . ?
C49 C48 C47 120.3(5) . . ?
C22 C21 C20 120.1(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
O1 C13 N2 121.2(5) . . ?
O1 C13 C14 122.5(5) . . ?
N2 C13 C14 116.4(4) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C54 C56 C46 121.5(5) . . ?
C54 C56 C50 119.8(5) . . ?
C46 C56 C50 118.7(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.2(5) . . ?
C16 C17 H17 119.4 . . ?
C46 C47 C48 120.4(5) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
N4 C57 H57A 109.1 . . ?
N4 C57 H57B 109.1 . . ?
N4 C57 C58 112.5(4) . . ?
H57A C57 H57B 107.8 . . ?
C58 C57 H57A 109.1 . . ?
C58 C57 H57B 109.1 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.9(5) . . ?
C50 C49 H49 119.6 . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.8(5) . . ?
C49 C50 C56 118.7(5) . . ?
C51 C50 C56 118.6(5) . . ?
C51 C50 C49 122.7(5) . . ?
C15 C16 N1 118.5(4) . . ?
C17 C16 N1 121.7(5) . . ?
C17 C16 C15 119.9(5) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 C38 119.2(5) . . ?
C36 C37 H37 120.4 . . ?
C43 C42 H42 118.7 . . ?
C43 C42 C41 122.6(5) . . ?
C41 C42 H42 118.7 . . ?
N1 C12 C7 108.3(5) . . ?
C11 C12 N1 129.5(5) . . ?
C11 C12 C7 122.1(5) . . ?
N3 C33 C38 109.0(5) . . ?
C34 C33 N3 130.1(5) . . ?
C34 C33 C38 121.0(5) . . ?
C44 C43 H43 121.2 . . ?
C42 C43 C44 117.7(5) . . ?
C42 C43 H43 121.2 . . ?
C12 C7 C6 107.6(5) . . ?
C8 C7 C12 118.0(6) . . ?
C8 C7 C6 134.4(5) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 C33 117.2(5) . . ?
C35 C34 H34 121.4 . . ?
C54 C53 C52 119.0(5) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
N2 C25 H25A 108.8 . . ?
N2 C25 H25B 108.8 . . ?
N2 C25 C26 113.8(5) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C52 C51 C50 120.7(5) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.9(5) . . ?
C41 C40 H40 120.1 . . ?
C5 C6 C7 132.9(5) . . ?
C5 C6 C1 120.0(6) . . ?
C1 C6 C7 107.1(5) . . ?
C1 C2 H2 121.7 . . ?
C1 C2 C3 116.7(5) . . ?
C3 C2 H2 121.7 . . ?
C6 C5 H5 120.7 . . ?
C4 C5 C6 118.6(5) . . ?
C4 C5 H5 120.7 . . ?
C12 C11 H11 120.9 . . ?
C12 C11 C10 118.2(5) . . ?
C10 C11 H11 120.9 . . ?
C42 C41 H41 119.9 . . ?
C40 C41 C42 120.1(5) . . ?
C40 C41 H41 119.9 . . ?
N1 C1 C6 108.4(5) . . ?
C2 C1 N1 129.8(5) . . ?
C2 C1 C6 121.8(5) . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0(5) . . ?
C35 C36 H36 120.0 . . ?
C57 C58 H58A 108.8 . . ?
C57 C58 H58B 108.8 . . ?
H58A C58 H58B 107.7 . . ?
C59 C58 C57 113.9(5) . . ?
C59 C58 H58A 108.8 . . ?
C59 C58 H58B 108.8 . . ?
C34 C35 C36 122.6(6) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.5(6) . . ?
C9 C10 H10 119.8 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.5(6) . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(6) . . ?
C9 C8 H8 120.1 . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.5(5) . . ?
C8 C9 H9 119.2 . . ?
C58 C59 H59A 109.1 . . ?
C58 C59 H59B 109.1 . . ?
C58 C59 C60 112.4(5) . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 H59A 109.1 . . ?
C60 C59 H59B 109.1 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.4(6) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C59 C60 H60A 108.7 . . ?
C59 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C61 C60 C59 114.2(6) . . ?
C61 C60 H60A 108.7 . . ?
C61 C60 H60B 108.7 . . ?
C26 C27 H27A 106.3 . . ?
C26 C27 H27B 106.3 . . ?
H27A C27 H27B 106.4 . . ?
C28 C27 C26 124.0(8) . . ?
C28 C27 H27A 106.3 . . ?
C28 C27 H27B 106.3 . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
C29 C30 C31 109.1(10) . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H62A C62 H62B 107.5 . . ?
C61 C62 H62A 108.4 . . ?
C61 C62 H62B 108.4 . . ?
C63 C62 H62A 108.4 . . ?
C63 C62 H62B 108.4 . . ?
C63 C62 C61 115.5(9) . . ?
C60 C61 C62 111.9(8) . . ?
C60 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
C62 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C27 C28 H28A 107.5 . . ?
C27 C28 H28B 107.5 . . ?
C27 C28 C29 119.1(10) . . ?
H28A C28 H28B 107.0 . . ?
C29 C28 H28A 107.5 . . ?
C29 C28 H28B 107.5 . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C30 C31 C32 112.5(11) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C29 H29A 107.0 . . ?
C30 C29 H29B 107.0 . . ?
C28 C29 C30 121.5(9) . . ?
C28 C29 H29A 107.0 . . ?
C28 C29 H29B 107.0 . . ?
H29A C29 H29B 106.7 . . ?
C64 C63 H63A 107.2 . . ?
C64 C63 H63B 107.2 . . ?
C62 C63 C64 120.5(10) . . ?
C62 C63 H63A 107.2 . . ?
C62 C63 H63B 107.2 . . ?
H63A C63 H63B 106.8 . . ?

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
O2 C23 C22 C24 -178.4(5) . . . . ?
O2 C23 C22 C21 2.3(8) . . . . ?
O3 C45 C46 C56 -178.4(4) . . . . ?
O3 C45 C46 C47 3.3(7) . . . . ?
N4 C45 C46 C56 3.5(7) . . . . ?
N4 C45 C46 C47 -174.8(4) . . . . ?
N4 C57 C58 C59 173.8(4) . . . . ?
N3 C44 C43 C42 -177.6(5) . . . . ?
N3 C48 C47 C46 -177.2(4) . . . . ?
N3 C48 C49 C50 -179.6(4) . . . . ?
N3 C33 C34 C35 -179.6(6) . . . . ?
N1 C12 C7 C6 0.4(6) . . . . ?
N1 C12 C7 C8 -179.9(5) . . . . ?
N1 C12 C11 C10 -178.9(5) . . . . ?
N2 C23 C22 C24 0.9(7) . . . . ?
N2 C23 C22 C21 -178.5(5) . . . . ?
N2 C25 C26 C27 -172.6(5) . . . . ?
C23 N2 C13 O1 174.5(5) . . . . ?
C23 N2 C13 C14 -6.5(8) . . . . ?
C23 N2 C25 C26 -87.6(6) . . . . ?
C23 C22 C21 C20 -177.8(5) . . . . ?
C24 C14 C13 O1 -178.1(5) . . . . ?
C24 C14 C13 N2 2.8(8) . . . . ?
C24 C14 C15 C16 -2.7(8) . . . . ?
C24 C22 C21 C20 2.8(8) . . . . ?
C24 C18 C19 C20 -1.7(8) . . . . ?
C24 C18 C17 C16 -2.7(8) . . . . ?
C14 C24 C22 C23 -4.1(8) . . . . ?
C14 C24 C22 C21 175.2(5) . . . . ?
C14 C24 C18 C19 -175.8(5) . . . . ?
C14 C24 C18 C17 2.3(8) . . . . ?
C14 C15 C16 N1 -177.0(5) . . . . ?
C14 C15 C16 C17 2.3(9) . . . . ?
C45 N4 C55 O4 -174.9(4) . . . . ?
C45 N4 C55 C54 7.5(7) . . . . ?
C45 N4 C57 C58 91.0(5) . . . . ?
C45 C46 C56 C54 1.9(7) . . . . ?
C45 C46 C56 C50 -177.8(4) . . . . ?
C45 C46 C47 C48 174.2(4) . . . . ?
C54 C56 C50 C49 -177.1(5) . . . . ?
C54 C56 C50 C51 4.6(7) . . . . ?
C22 C24 C14 C13 2.3(8) . . . . ?
C22 C24 C14 C15 180.0(5) . . . . ?
C22 C24 C18 C19 4.5(8) . . . . ?
C22 C24 C18 C17 -177.4(5) . . . . ?
C46 C56 C50 C49 2.7(7) . . . . ?
C46 C56 C50 C51 -175.7(4) . . . . ?
C55 N4 C45 O3 173.4(4) . . . . ?
C55 N4 C45 C46 -8.5(7) . . . . ?
C55 N4 C57 C58 -83.9(5) . . . . ?
C55 C54 C56 C46 -3.0(7) . . . . ?
C55 C54 C56 C50 176.8(4) . . . . ?
C55 C54 C53 C52 -179.3(4) . . . . ?
C38 C39 C44 N3 -2.2(6) . . . . ?
C38 C39 C44 C43 -178.6(5) . . . . ?
C38 C39 C40 C41 179.5(6) . . . . ?
C38 C37 C36 C35 -0.6(9) . . . . ?
C38 C33 C34 C35 0.6(9) . . . . ?
C18 C24 C14 C13 -177.3(5) . . . . ?
C18 C24 C14 C15 0.4(8) . . . . ?
C18 C24 C22 C23 175.5(5) . . . . ?
C18 C24 C22 C21 -5.2(8) . . . . ?
C18 C17 C16 N1 179.7(5) . . . . ?
C18 C17 C16 C15 0.5(9) . . . . ?
C39 C38 C37 C36 179.0(6) . . . . ?
C39 C38 C33 N3 0.9(6) . . . . ?
C39 C38 C33 C34 -179.3(5) . . . . ?
C39 C44 C43 C42 -1.9(8) . . . . ?
C39 C40 C41 C42 0.8(9) . . . . ?
C44 N3 C48 C47 -42.6(7) . . . . ?
C44 N3 C48 C49 135.7(5) . . . . ?
C44 N3 C33 C38 -2.2(6) . . . . ?
C44 N3 C33 C34 178.0(6) . . . . ?
C44 C39 C40 C41 -1.7(8) . . . . ?
C48 N3 C44 C39 167.4(5) . . . . ?
C48 N3 C44 C43 -16.5(9) . . . . ?
C48 N3 C33 C38 -167.4(5) . . . . ?
C48 N3 C33 C34 12.8(9) . . . . ?
C48 C49 C50 C56 -2.3(7) . . . . ?
C48 C49 C50 C51 176.0(5) . . . . ?
C21 C20 C19 C18 -0.6(8) . . . . ?
C13 N2 C23 O2 -176.0(5) . . . . ?
C13 N2 C23 C22 4.7(8) . . . . ?
C13 N2 C25 C26 91.7(6) . . . . ?
C13 C14 C15 C16 175.1(5) . . . . ?
C15 C14 C13 O1 4.1(9) . . . . ?
C15 C14 C13 N2 -174.9(5) . . . . ?
C19 C18 C17 C16 175.3(5) . . . . ?
C19 C20 C21 C22 0.0(8) . . . . ?
C56 C54 C55 O4 -179.0(5) . . . . ?
C56 C54 C55 N4 -1.5(7) . . . . ?
C56 C54 C53 C52 2.3(7) . . . . ?
C56 C46 C47 C48 -4.0(7) . . . . ?
C56 C50 C51 C52 -1.8(7) . . . . ?
C17 C18 C19 C20 -179.7(5) . . . . ?
C47 C46 C56 C54 -179.8(5) . . . . ?
C47 C46 C56 C50 0.4(7) . . . . ?
C47 C48 C49 C50 -1.3(7) . . . . ?
C57 N4 C45 O3 -1.1(7) . . . . ?
C57 N4 C45 C46 177.1(4) . . . . ?
C57 N4 C55 O4 -0.4(7) . . . . ?
C57 N4 C55 C54 -178.0(4) . . . . ?
C57 C58 C59 C60 -174.5(4) . . . . ?
C49 C48 C47 C46 4.5(7) . . . . ?
C49 C50 C51 C52 179.9(5) . . . . ?
C16 N1 C12 C7 168.1(5) . . . . ?
C16 N1 C12 C11 -12.1(9) . . . . ?
C16 N1 C1 C6 -168.9(5) . . . . ?
C16 N1 C1 C2 9.8(9) . . . . ?
C37 C38 C39 C44 -178.3(6) . . . . ?
C37 C38 C39 C40 0.6(11) . . . . ?
C37 C38 C33 N3 -179.9(5) . . . . ?
C37 C38 C33 C34 -0.1(9) . . . . ?
C37 C36 C35 C34 1.2(9) . . . . ?
C12 N1 C16 C15 -44.3(8) . . . . ?
C12 N1 C16 C17 136.5(6) . . . . ?
C12 N1 C1 C6 -1.5(6) . . . . ?
C12 N1 C1 C2 177.3(5) . . . . ?
C12 C7 C6 C5 -178.2(6) . . . . ?
C12 C7 C6 C1 -1.3(6) . . . . ?
C12 C7 C8 C9 -0.7(8) . . . . ?
C12 C11 C10 C9 -1.6(9) . . . . ?
C33 N3 C44 C39 2.7(6) . . . . ?
C33 N3 C44 C43 178.7(6) . . . . ?
C33 N3 C48 C47 119.9(6) . . . . ?
C33 N3 C48 C49 -61.8(7) . . . . ?
C33 C38 C39 C44 0.8(6) . . . . ?
C33 C38 C39 C40 179.6(6) . . . . ?
C33 C38 C37 C36 0.1(8) . . . . ?
C33 C34 C35 C36 -1.1(9) . . . . ?
C43 C42 C41 C40 -0.4(9) . . . . ?
C7 C12 C11 C10 0.9(8) . . . . ?
C7 C6 C5 C4 177.5(5) . . . . ?
C7 C6 C1 N1 1.7(6) . . . . ?
C7 C6 C1 C2 -177.2(5) . . . . ?
C7 C8 C9 C10 0.0(10) . . . . ?
C53 C54 C55 O4 2.6(7) . . . . ?
C53 C54 C55 N4 -179.9(4) . . . . ?
C53 C54 C56 C46 175.4(5) . . . . ?
C53 C54 C56 C50 -4.9(7) . . . . ?
C53 C52 C51 C50 -0.7(8) . . . . ?
C25 N2 C23 O2 3.2(7) . . . . ?
C25 N2 C23 C22 -176.0(5) . . . . ?
C25 N2 C13 O1 -4.8(8) . . . . ?
C25 N2 C13 C14 174.2(5) . . . . ?
C25 C26 C27 C28 -56.8(12) . . . . ?
C51 C52 C53 C54 0.5(8) . . . . ?
C40 C39 C44 N3 178.8(5) . . . . ?
C40 C39 C44 C43 2.3(8) . . . . ?
C6 C7 C8 C9 178.9(6) . . . . ?
C6 C5 C4 C3 -1.9(8) . . . . ?
C2 C3 C4 C5 2.0(9) . . . . ?
C5 C6 C1 N1 179.1(4) . . . . ?
C5 C6 C1 C2 0.3(8) . . . . ?
C11 C12 C7 C6 -179.4(5) . . . . ?
C11 C12 C7 C8 0.3(8) . . . . ?
C11 C10 C9 C8 1.2(10) . . . . ?
C41 C42 C43 C44 1.0(9) . . . . ?
C1 N1 C16 C15 121.1(6) . . . . ?
C1 N1 C16 C17 -58.1(7) . . . . ?
C1 N1 C12 C7 0.7(6) . . . . ?
C1 N1 C12 C11 -179.5(5) . . . . ?
C1 C6 C5 C4 0.9(8) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
C58 C59 C60 C61 66.0(9) . . . . ?
C3 C2 C1 N1 -178.9(5) . . . . ?
C3 C2 C1 C6 -0.3(8) . . . . ?
C8 C7 C6 C5 2.1(11) . . . . ?
C8 C7 C6 C1 179.1(6) . . . . ?
C59 C60 C61 C62 -168.7(9) . . . . ?
C26 C27 C28 C29 -174.6(10) . . . . ?
C27 C28 C29 C30 -179.2(12) . . . . ?
C61 C62 C63 C64 166.8(12) . . . . ?
C31 C30 C29 C28 70.8(15) . . . . ?
C29 C30 C31 C32 170.7(10) . . . . ?
C63 C62 C61 C60 143.9(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 36.1 0.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2237866'
loop_
_audit_author_name
_audit_author_address
'Shohei Katao'
;Nara Institute of Science and Technology
Japan
;
_audit_update_record             
;
2023-01-25 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_audit_creation_date             2022-03-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C64 H58 N4 O4), C6 H14'
_chemical_formula_sum            'C198 H188 N12 O12'
_chemical_formula_weight         2927.59
_chemical_absolute_configuration unk
_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'
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'

_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                   13.8682(4)
_cell_length_b                   30.7989(9)
_cell_length_c                   19.9110(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.9290(17)
_cell_angle_gamma                90
_cell_volume                     7995.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40460
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.05
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            105974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         2.187
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'Rigaku curved IP area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Imaging plate area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku VariMax RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              'MicroMax 007'
_reflns_Friedel_coverage         0.960
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                16622
_reflns_number_total             29230
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2014  (Burla et al.,  2007)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 5562 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(6)
_refine_ls_extinction_coef       0.0051(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2021
_refine_ls_number_reflns         29230
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0967P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C193-C194 = C198-C197
 1.54 with sigma of 0.02
 C104-C103 = C102-C101
 1.52 with sigma of 0.02
 C196-C195
 1.52 with sigma of 0.02
 C104-C201 = C200-C199
 1.52 with sigma of 0.02
 C197-C196 = C195-C194
 1.52 with sigma of 0.02
 C104-C103
 1.52 with sigma of 0.02
 C100-C101 = C102-C103
 1.52 with sigma of 0.02
 C100-C199 = C200-C201
 1.52 with sigma of 0.02
 C202-C201
 1.52 with sigma of 0.02
3. Others
 Sof(H10C)=Sof(H10D)=Sof(C199)=Sof(H19A)=Sof(H19B)=Sof(C200)=Sof(H20A)=
 Sof(H20B)=Sof(C201)=Sof(H20C)=Sof(H20D)=Sof(C202)=Sof(H20E)=Sof(H20F)=
 Sof(H20G)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(C103)=Sof(H10E)=Sof(H10F)=Sof(C104)=Sof(H10G)=
 Sof(H10H)=Sof(H10I)=Sof(C101)=Sof(H10J)=Sof(H10K)=Sof(C102)=Sof(H10L)=
 Sof(H10M)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C161(H16A,H16B), C25(H25A,H25B), C162(H16C,H16D), C97(H97A,H97B), C163(H16E,
 H16F), C33(H33A,H33B), C38(H38A,H38B), C34(H34A,H34B), C26(H26A,H26B),
 C37(H37A,H37B), C98(H98A,H98B), C39(H39A,H39B), C165(H16G,H16H), C89(H89A,
 H89B), C27(H27A,H27B), C36(H36A,H36B), C166(H16I,H16J), C164(H16K,H16L),
 C195(H19C,H19D), C91(H91A,H91B), C35(H35A,H35B), C167(H16M,H16N), C157(H15A,
 H15B), C29(H29A,H29B), C90(H90A,H90B), C99(H99A,H99B), C194(H19H,H19I),
 C28(H28A,H28B), C156(H15C,H15D), C30(H30A,H30B), C197(H19J,H19K), C31(H31A,
 H31B), C100(H10A,H10B), C100(H10C,H10D), C155(H15E,H15F), C92(H92A,H92B),
 C158(H15G,H15H), C196(H19L,H19M), C154(H15I,H15J), C93(H93A,H93B), C159(H15K,
 H15L), C153(H15M,H15N), C103(H10E,H10F), C94(H94A,H94B), C95(H95A,H95B),
 C101(H10J,H10K), C102(H10L,H10M), C199(H19A,H19B), C200(H20A,H20B), C201(H20C,
 H20D)
4.b Aromatic/amide H refined with riding coordinates:
 C138(H138), C79(H79), C130(H130), C143(H143), C149(H149), C15(H15),
 C131(H131), C61(H61), C63(H63), C118(H118), C51(H51), C129(H129), C83(H83),
 C74(H74), C148(H148), C147(H147), C42(H42), C60(H60), C10(H10), C44(H44),
 C3(H3), C50(H50), C2(H2), C171(H171), C1(H1), C124(H124), C84(H84), C119(H119),
  C67(H67), C189(H189), C65(H65), C191(H191), C85(H85), C107(H107), C21(H21),
 C49(H49), C176(H176), C54(H54), C183(H183), C62(H62), C177(H177), C45(H45),
 C179(H179), C19(H19), C188(H188), C43(H43), C190(H190), C127(H127), C57(H57),
 C55(H55), C178(H178), C182(H182), C121(H121), C108(H108), C66(H66), C172(H172),
  C120(H120), C173(H173), C56(H56), C125(H125), C106(H106), C126(H126),
 C115(H115), C170(H170), C112(H112), C20(H20), C48(H48), C185(H185), C109(H109),
  C114(H114), C184(H184), C113(H113)
4.c Idealised Me refined as rotating group:
 C193(H19E,H19F,H19G), C40(H40A,H40B,H40C), C168(H16O,H16P,H16Q), C32(H32A,
 H32B,H32C), C104(H10G,H10H,H10I), C198(H19N,H19O,H19P), C160(H16R,H16S,H16T),
 C96(H96A,H96B,H96C), C202(H20E,H20F,H20G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O7 O 0.5387(4) 0.78176(16) 0.7984(2) 0.0576(13) Uani 1 1 d . . . . .
O1 O 0.6189(4) 0.99795(17) 0.6195(3) 0.0650(14) Uani 1 1 d . . . . .
O2 O 0.5449(4) 0.85745(17) 0.6511(2) 0.0583(13) Uani 1 1 d . . . . .
O11 O -0.0399(4) 0.47918(16) 1.0895(2) 0.0554(12) Uani 1 1 d . . . . .
O3 O 0.2298(4) 0.99336(16) 1.0732(3) 0.0605(13) Uani 1 1 d . . . . .
O8 O 0.4863(4) 0.64301(17) 0.8541(3) 0.0663(14) Uani 1 1 d . . . . .
O6 O 0.1094(5) 0.68823(17) 0.2143(3) 0.0639(14) Uani 1 1 d . . . . .
O4 O 0.5626(5) 1.02310(17) 1.2022(3) 0.0704(15) Uani 1 1 d . . . . .
O12 O 0.2507(4) 0.41904(16) 1.2431(2) 0.0577(13) Uani 1 1 d . . . . .
O5 O 0.4197(5) 0.63596(18) 0.2221(3) 0.0798(17) Uani 1 1 d . . . . .
O10 O 0.0628(4) 0.21721(19) 0.7087(3) 0.0691(15) Uani 1 1 d . . . . .
O9 O 0.3152(6) 0.3018(3) 0.6831(4) 0.137(3) Uani 1 1 d . . . . .
N1 N 0.5706(4) 0.9286(2) 0.6296(3) 0.0527(15) Uani 1 1 d . . . . .
N6 N 0.5109(5) 0.71245(19) 0.8261(3) 0.0528(15) Uani 1 1 d . . . . .
N3 N 0.3960(4) 0.85644(17) 0.8516(3) 0.0476(14) Uani 1 1 d . . . . .
N4 N 0.2282(5) 0.93060(18) 0.8377(3) 0.0508(14) Uani 1 1 d . . . . .
N11 N -0.0682(4) 0.29462(18) 0.8851(3) 0.0482(14) Uani 1 1 d . . . . .
N10 N 0.1031(4) 0.44804(18) 1.1669(3) 0.0494(14) Uani 1 1 d . . . . .
N7 N 0.1575(4) 0.74309(18) 0.4638(3) 0.0513(14) Uani 1 1 d . . . . .
N2 N 0.3958(5) 1.00985(19) 1.1368(3) 0.0546(15) Uani 1 1 d . . . . .
N8 N 0.3828(5) 0.79403(18) 0.5290(3) 0.0501(14) Uani 1 1 d . . . . .
N12 N -0.1091(4) 0.40116(18) 0.8539(3) 0.0485(14) Uani 1 1 d . . . . .
N5 N 0.2650(6) 0.66134(19) 0.2187(3) 0.0622(18) Uani 1 1 d . . . . .
N9 N 0.1959(6) 0.2574(2) 0.7017(4) 0.082(2) Uani 1 1 d . . . . .
C145 C 0.1271(5) 0.3969(2) 1.0548(3) 0.0451(16) Uani 1 1 d . . . . .
C141 C 0.0579(5) 0.3723(2) 0.9300(4) 0.0475(17) Uani 1 1 d . . . . .
C140 C 0.0671(5) 0.3427(2) 0.8736(3) 0.0443(16) Uani 1 1 d . . . . .
C174 C -0.2218(6) 0.2650(2) 0.8798(3) 0.0455(16) Uani 1 1 d . . . . .
C142 C -0.0250(5) 0.4000(2) 0.9201(3) 0.0464(16) Uani 1 1 d . . . . .
C144 C 0.0434(5) 0.4259(2) 1.0419(3) 0.0462(16) Uani 1 1 d . . . . .
C150 C 0.1983(5) 0.3935(2) 1.1247(3) 0.0474(17) Uani 1 1 d . . . . .
C146 C 0.1373(5) 0.3713(2) 0.9991(3) 0.0468(16) Uani 1 1 d . . . . .
C175 C -0.1475(6) 0.2561(2) 0.9492(4) 0.0500(17) Uani 1 1 d . . . . .
C138 C 0.0257(5) 0.2751(2) 0.8066(3) 0.0496(17) Uani 1 1 d . . . . .
H138 H -0.014803 0.249464 0.795408 0.059 Uiso 1 1 calc R U . . .
C59 C 0.0816(5) 0.8942(2) 0.7743(3) 0.0471(16) Uani 1 1 d . . . . .
C79 C 0.4429(5) 0.7674(2) 0.6507(3) 0.0494(17) Uani 1 1 d . . . . .
H79 H 0.466047 0.796058 0.665428 0.059 Uiso 1 1 calc R U . . .
C130 C 0.2677(5) 0.3980(3) 0.8172(4) 0.0564(19) Uani 1 1 d . . . . .
H130 H 0.304039 0.424704 0.824604 0.068 Uiso 1 1 calc R U . . .
C81 C 0.4226(6) 0.6927(2) 0.6792(4) 0.0495(17) Uani 1 1 d . . . . .
C143 C -0.0316(6) 0.4273(2) 0.9750(4) 0.0517(18) Uani 1 1 d . . . . .
H143 H -0.087689 0.446834 0.966021 0.062 Uiso 1 1 calc R U . . .
C17 C 0.4557(6) 0.9788(2) 1.0234(4) 0.0512(17) Uani 1 1 d . . . . .
C149 C 0.2771(5) 0.3641(2) 1.1390(4) 0.0520(18) Uani 1 1 d . . . . .
H149 H 0.323403 0.360685 1.186448 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5035(5) 0.9092(2) 0.7255(3) 0.0456(16) Uani 1 1 d . . . . .
C181 C -0.1127(6) 0.4239(2) 0.7914(3) 0.0466(16) Uani 1 1 d . . . . .
C15 C 0.2789(6) 0.9620(2) 0.9561(4) 0.0501(18) Uani 1 1 d . . . . .
H15 H 0.208711 0.961770 0.952262 0.060 Uiso 1 1 calc R U . . .
C152 C 0.0304(6) 0.4531(2) 1.0994(4) 0.0500(17) Uani 1 1 d . . . . .
C122 C 0.4182(5) 0.8464(2) 0.4589(3) 0.0496(17) Uani 1 1 d . . . . .
C131 C 0.2017(6) 0.3897(2) 0.8531(4) 0.0563(19) Uani 1 1 d . . . . .
H131 H 0.195347 0.410028 0.887261 0.068 Uiso 1 1 calc R U . . .
C76 C 0.3215(6) 0.7072(2) 0.4756(3) 0.0476(17) Uani 1 1 d . . . . .
C133 C 0.1555(5) 0.3213(2) 0.7911(3) 0.0485(17) Uani 1 1 d . . . . .
C12 C 0.4414(5) 0.9334(2) 0.8408(4) 0.0462(16) Uani 1 1 d . . . . .
C82 C 0.3810(6) 0.6828(2) 0.6053(4) 0.0485(17) Uani 1 1 d . . . . .
C86 C 0.4320(6) 0.6597(2) 0.7305(4) 0.0555(19) Uani 1 1 d . . . . .
C192 C -0.2111(5) 0.3968(2) 0.8522(4) 0.0499(17) Uani 1 1 d . . . . .
C70 C 0.4078(7) 0.6579(2) 0.3334(4) 0.058(2) Uani 1 1 d . . . . .
C61 C 0.0055(6) 0.8380(2) 0.8233(4) 0.0581(19) Uani 1 1 d . . . . .
H61 H -0.047751 0.817523 0.818237 0.070 Uiso 1 1 calc R U . . .
C186 C -0.2149(6) 0.4308(2) 0.7498(3) 0.0493(17) Uani 1 1 d . . . . .
C187 C -0.2782(6) 0.4139(2) 0.7883(3) 0.0500(17) Uani 1 1 d . . . . .
C58 C 0.1040(5) 0.9253(2) 0.7283(4) 0.0491(17) Uani 1 1 d . . . . .
C63 C 0.1625(6) 0.8720(2) 0.8993(4) 0.0522(18) Uani 1 1 d . . . . .
H63 H 0.216251 0.874643 0.943973 0.063 Uiso 1 1 calc R U . . .
C73 C 0.2422(6) 0.6897(2) 0.3279(4) 0.0525(19) Uani 1 1 d . . . . .
C118 C 0.5123(6) 0.7788(2) 0.4683(4) 0.0540(18) Uani 1 1 d . . . . .
H118 H 0.529578 0.750482 0.487617 0.065 Uiso 1 1 calc R U . . .
C169 C -0.1705(5) 0.2881(2) 0.8417(4) 0.0457(16) Uani 1 1 d . . . . .
C132 C 0.1424(5) 0.3511(2) 0.8399(3) 0.0476(17) Uani 1 1 d . . . . .
C51 C 0.5220(6) 0.8565(2) 0.9782(4) 0.0531(18) Uani 1 1 d . . . . .
H51 H 0.557160 0.882191 0.973479 0.064 Uiso 1 1 calc R U . . .
C151 C 0.1883(6) 0.4204(2) 1.1838(4) 0.0493(17) Uani 1 1 d . . . . .
C6 C 0.5480(5) 0.9845(2) 0.7095(4) 0.0530(18) Uani 1 1 d . . . . .
C105 C 0.1105(6) 0.7820(2) 0.4326(4) 0.0541(18) Uani 1 1 d . . . . .
C139 C 0.0113(5) 0.3049(2) 0.8559(3) 0.0489(17) Uani 1 1 d . . . . .
C129 C 0.2826(6) 0.3672(3) 0.7692(4) 0.062(2) Uani 1 1 d . . . . .
H129 H 0.329478 0.372964 0.744890 0.075 Uiso 1 1 calc R U . . .
C78 C 0.3971(6) 0.7581(2) 0.5774(4) 0.0500(18) Uani 1 1 d . . . . .
C83 C 0.3538(5) 0.6389(2) 0.5865(4) 0.0506(17) Uani 1 1 d . . . . .
H83 H 0.328418 0.630980 0.537479 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5836(6) 0.9715(2) 0.6511(4) 0.0536(18) Uani 1 1 d . . . . .
C137 C 0.0975(6) 0.2825(2) 0.7745(3) 0.0515(18) Uani 1 1 d . . . . .
C74 C 0.1826(6) 0.7104(2) 0.3603(4) 0.0552(19) Uani 1 1 d . . . . .
H74 H 0.114550 0.719039 0.333460 0.066 Uiso 1 1 calc R U . . .
C41 C 0.3207(5) 0.8265(2) 0.8127(3) 0.0474(17) Uani 1 1 d . . . . .
C148 C 0.2893(5) 0.3392(2) 1.0834(4) 0.0528(18) Uani 1 1 d . . . . .
H148 H 0.345352 0.319588 1.093300 0.063 Uiso 1 1 calc R U . . .
C147 C 0.2212(5) 0.3428(2) 1.0148(3) 0.0501(17) Uani 1 1 d . . . . .
H147 H 0.230827 0.325860 0.977666 0.060 Uiso 1 1 calc R U . . .
C161 C 0.0873(6) 0.4716(2) 1.2268(4) 0.0514(18) Uani 1 1 d . . . . .
H16A H 0.110932 0.453020 1.270003 0.062 Uiso 1 1 calc R U . . .
H16B H 0.012995 0.476763 1.215363 0.062 Uiso 1 1 calc R U . . .
C24 C 0.3181(7) 0.9936(2) 1.0767(4) 0.0547(19) Uani 1 1 d . . . . .
C5 C 0.5103(5) 0.9530(2) 0.7468(4) 0.0510(17) Uani 1 1 d . . . . .
C42 C 0.2576(6) 0.8282(2) 0.7422(4) 0.0530(18) Uani 1 1 d . . . . .
H42 H 0.260284 0.851718 0.712015 0.064 Uiso 1 1 calc R U . . .
C128 C 0.3303(6) 0.8319(2) 0.5348(3) 0.0525(18) Uani 1 1 d . . . . .
C52 C 0.4393(5) 0.8405(2) 0.9217(4) 0.0472(17) Uani 1 1 d . . . . .
C60 C 0.0040(6) 0.8634(2) 0.7654(4) 0.0574(19) Uani 1 1 d . . . . .
H60 H -0.048896 0.860033 0.720475 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4347(5) 0.8906(2) 0.8187(3) 0.0463(16) Uani 1 1 d . . . . .
C10 C 0.4654(5) 0.8783(2) 0.7597(3) 0.0481(17) Uani 1 1 d . . . . .
H10 H 0.459629 0.848919 0.744256 0.058 Uiso 1 1 calc R U . . .
C134 C 0.2293(6) 0.3290(2) 0.7577(4) 0.0540(18) Uani 1 1 d . . . . .
C44 C 0.1853(6) 0.7593(3) 0.7604(4) 0.066(2) Uani 1 1 d . . . . .
H44 H 0.139186 0.736008 0.741065 0.079 Uiso 1 1 calc R U . . .
C13 C 0.4087(5) 0.9477(2) 0.9021(4) 0.0490(17) Uani 1 1 d . . . . .
C68 C 0.3837(6) 0.6839(2) 0.4424(4) 0.0516(18) Uani 1 1 d . . . . .
C80 C 0.4544(6) 0.7355(2) 0.7009(3) 0.0489(17) Uani 1 1 d . . . . .
C8 C 0.5406(5) 0.8956(3) 0.6662(4) 0.0515(17) Uani 1 1 d . . . . .
C18 C 0.4863(6) 0.9638(2) 0.9652(4) 0.0522(18) Uani 1 1 d . . . . .
C3 C 0.4867(6) 1.0103(2) 0.8240(4) 0.0571(19) Uani 1 1 d . . . . .
H3 H 0.465643 1.019664 0.862327 0.069 Uiso 1 1 calc R U . . .
C47 C 0.3908(6) 0.8018(2) 0.9278(4) 0.0515(18) Uani 1 1 d . . . . .
C53 C 0.1924(5) 0.9481(2) 0.7686(4) 0.0488(17) Uani 1 1 d . . . . .
C25 C 0.6065(6) 0.9148(2) 0.5707(3) 0.0535(19) Uani 1 1 d . . . . .
H25A H 0.586100 0.936924 0.532452 0.064 Uiso 1 1 calc R U . . .
H25B H 0.572240 0.887183 0.550438 0.064 Uiso 1 1 calc R U . . .
C50 C 0.5504(6) 0.8334(2) 1.0413(4) 0.0569(19) Uani 1 1 d . . . . .
H50 H 0.606278 0.843635 1.080791 0.068 Uiso 1 1 calc R U . . .
C2 C 0.5231(6) 1.0402(2) 0.7880(4) 0.064(2) Uani 1 1 d . . . . .
H2 H 0.527178 1.069899 0.801507 0.077 Uiso 1 1 calc R U . . .
C14 C 0.3078(5) 0.9468(2) 0.8982(3) 0.0460(16) Uani 1 1 d . . . . .
C171 C -0.3203(6) 0.2921(2) 0.7397(4) 0.0566(19) Uani 1 1 d . . . . .
H171 H -0.354982 0.301219 0.691912 0.068 Uiso 1 1 calc R U . . .
C1 C 0.5546(6) 1.0271(2) 0.7310(4) 0.0587(19) Uani 1 1 d . . . . .
H1 H 0.580997 1.048130 0.706928 0.070 Uiso 1 1 calc R U . . .
C124 C 0.3070(6) 0.9056(2) 0.4916(4) 0.062(2) Uani 1 1 d . . . . .
H124 H 0.321634 0.928538 0.464695 0.075 Uiso 1 1 calc R U . . .
C64 C 0.1592(5) 0.8981(2) 0.8415(4) 0.0494(17) Uani 1 1 d . . . . .
C69 C 0.3443(6) 0.6771(2) 0.3671(4) 0.0532(19) Uani 1 1 d . . . . .
C84 C 0.3632(6) 0.6078(2) 0.6369(4) 0.0575(19) Uani 1 1 d . . . . .
H84 H 0.343235 0.578808 0.622762 0.069 Uiso 1 1 calc R U . . .
C123 C 0.3499(6) 0.8646(2) 0.4926(3) 0.0483(17) Uani 1 1 d . . . . .
C46 C 0.3162(6) 0.7926(2) 0.8583(3) 0.0497(17) Uani 1 1 d . . . . .
C119 C 0.5581(6) 0.7965(2) 0.4224(4) 0.0542(18) Uani 1 1 d . . . . .
H119 H 0.606954 0.779743 0.409797 0.065 Uiso 1 1 calc R U . . .
C67 C 0.4863(6) 0.6701(2) 0.4800(4) 0.0548(19) Uani 1 1 d . . . . .
H67 H 0.514341 0.674093 0.530277 0.066 Uiso 1 1 calc R U . . .
C189 C -0.4171(6) 0.3931(2) 0.8270(4) 0.062(2) Uani 1 1 d . . . . .
H189 H -0.488679 0.391689 0.818757 0.074 Uiso 1 1 calc R U . . .
C162 C 0.1429(6) 0.5145(2) 1.2434(4) 0.0561(19) Uani 1 1 d . . . . .
H16C H 0.111492 0.535400 1.204274 0.067 Uiso 1 1 calc R U . . .
H16D H 0.215802 0.510579 1.248212 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3510(6) 0.9768(2) 1.0170(4) 0.0509(17) Uani 1 1 d . . . . .
C88 C 0.5049(6) 0.7457(2) 0.7774(4) 0.0509(18) Uani 1 1 d . . . . .
C87 C 0.4790(6) 0.6701(3) 0.8079(4) 0.0573(19) Uani 1 1 d . . . . .
C97 C 0.5592(6) 0.7211(3) 0.9034(3) 0.058(2) Uani 1 1 d . . . . .
H97A H 0.519687 0.705736 0.929222 0.070 Uiso 1 1 calc R U . . .
H97B H 0.554643 0.752604 0.911808 0.070 Uiso 1 1 calc R U . . .
C65 C 0.5058(7) 0.6454(2) 0.3714(4) 0.062(2) Uani 1 1 d . . . . .
H65 H 0.547597 0.632606 0.347639 0.075 Uiso 1 1 calc R U . . .
C191 C -0.2446(5) 0.3767(2) 0.9037(4) 0.0489(17) Uani 1 1 d . . . . .
H191 H -0.197848 0.364457 0.946025 0.059 Uiso 1 1 calc R U . . .
C85 C 0.4020(6) 0.6186(2) 0.7094(4) 0.060(2) Uani 1 1 d . . . . .
H85 H 0.407505 0.596755 0.744276 0.072 Uiso 1 1 calc R U . . .
C77 C 0.3671(5) 0.7170(2) 0.5542(3) 0.0488(17) Uani 1 1 d . . . . .
C107 C 0.0804(6) 0.8473(3) 0.3652(4) 0.063(2) Uani 1 1 d . . . . .
H107 H 0.097768 0.867049 0.334430 0.076 Uiso 1 1 calc R U . . .
C4 C 0.4795(5) 0.9656(2) 0.8055(4) 0.0501(17) Uani 1 1 d . . . . .
C21 C 0.6318(6) 0.9974(2) 1.0919(4) 0.064(2) Uani 1 1 d . . . . .
H21 H 0.680928 1.009594 1.133333 0.077 Uiso 1 1 calc R U . . .
C49 C 0.5007(6) 0.7958(3) 1.0493(4) 0.062(2) Uani 1 1 d . . . . .
H49 H 0.521869 0.780980 1.093845 0.075 Uiso 1 1 calc R U . . .
C176 C -0.1525(6) 0.2329(2) 1.0081(4) 0.0546(19) Uani 1 1 d . . . . .
H176 H -0.215659 0.221094 1.008287 0.066 Uiso 1 1 calc R U . . .
C54 C 0.2285(6) 0.9829(2) 0.7396(4) 0.0575(19) Uani 1 1 d . . . . .
H54 H 0.286524 0.999163 0.767574 0.069 Uiso 1 1 calc R U . . .
C183 C -0.0552(7) 0.4587(2) 0.7068(4) 0.061(2) Uani 1 1 d . . . . .
H183 H -0.001193 0.468080 0.691018 0.074 Uiso 1 1 calc R U . . .
C62 C 0.0851(6) 0.8423(2) 0.8892(4) 0.0571(19) Uani 1 1 d . . . . .
H62 H 0.085382 0.824133 0.927886 0.069 Uiso 1 1 calc R U . . .
C180 C -0.0542(6) 0.2734(2) 0.9505(4) 0.0534(18) Uani 1 1 d . . . . .
C177 C -0.0641(7) 0.2274(2) 1.0661(4) 0.061(2) Uani 1 1 d . . . . .
H177 H -0.066523 0.211679 1.106493 0.073 Uiso 1 1 calc R U . . .
C45 C 0.2471(6) 0.7582(2) 0.8316(4) 0.061(2) Uani 1 1 d . . . . .
H45 H 0.243015 0.734848 0.861625 0.073 Uiso 1 1 calc R U . . .
C179 C 0.0356(6) 0.2682(2) 1.0092(4) 0.0541(18) Uani 1 1 d . . . . .
H179 H 0.098780 0.280349 1.009802 0.065 Uiso 1 1 calc R U . . .
C163 C 0.1347(6) 0.5317(2) 1.3138(4) 0.059(2) Uani 1 1 d . . . . .
H16E H 0.061548 0.532328 1.309733 0.071 Uiso 1 1 calc R U . . .
H16F H 0.170629 0.511359 1.352844 0.071 Uiso 1 1 calc R U . . .
C33 C 0.3637(7) 1.0276(2) 1.1955(4) 0.064(2) Uani 1 1 d . . . . .
H33A H 0.420779 1.024585 1.241479 0.076 Uiso 1 1 calc R U . . .
H33B H 0.304658 1.010695 1.198654 0.076 Uiso 1 1 calc R U . . .
C19 C 0.5922(6) 0.9657(2) 0.9748(4) 0.0576(19) Uani 1 1 d . . . . .
H19 H 0.615154 0.955396 0.937891 0.069 Uiso 1 1 calc R U . . .
C117 C 0.4404(6) 0.8038(2) 0.4848(3) 0.0493(17) Uani 1 1 d . . . . .
C75 C 0.2242(6) 0.7188(2) 0.4350(4) 0.0493(17) Uani 1 1 d . . . . .
C188 C -0.3831(6) 0.4123(2) 0.7762(4) 0.0584(19) Uani 1 1 d . . . . .
H188 H -0.430591 0.424187 0.733849 0.070 Uiso 1 1 calc R U . . .
C72 C 0.1976(8) 0.6806(2) 0.2491(4) 0.060(2) Uani 1 1 d . . . . .
C43 C 0.1898(6) 0.7937(3) 0.7173(4) 0.061(2) Uani 1 1 d . . . . .
H43 H 0.145128 0.793914 0.668950 0.073 Uiso 1 1 calc R U . . .
C38 C 0.2558(6) 1.2148(2) 1.2898(4) 0.063(2) Uani 1 1 d . . . . .
H38A H 0.180842 1.214713 1.264029 0.076 Uiso 1 1 calc R U . . .
H38B H 0.288636 1.229228 1.258708 0.076 Uiso 1 1 calc R U . . .
C34 C 0.3340(7) 1.0748(2) 1.1826(4) 0.059(2) Uani 1 1 d . . . . .
H34A H 0.269029 1.077070 1.141642 0.071 Uiso 1 1 calc R U . . .
H34B H 0.387641 1.090455 1.169838 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7211(6) 0.9085(2) 0.5947(4) 0.0543(18) Uani 1 1 d . . . . .
H26A H 0.741749 0.885994 0.632467 0.065 Uiso 1 1 calc R U . . .
H26B H 0.755719 0.935921 0.615292 0.065 Uiso 1 1 calc R U . . .
C190 C -0.3494(6) 0.3758(2) 0.8894(4) 0.0578(19) Uani 1 1 d . . . . .
H190 H -0.375467 0.363077 0.923142 0.069 Uiso 1 1 calc R U . . .
C127 C 0.2639(6) 0.8372(2) 0.5725(4) 0.058(2) Uani 1 1 d . . . . .
H127 H 0.248617 0.814091 0.598909 0.070 Uiso 1 1 calc R U . . .
C57 C 0.0535(6) 0.9377(3) 0.6575(4) 0.062(2) Uani 1 1 d . . . . .
H57 H -0.006727 0.922684 0.629656 0.074 Uiso 1 1 calc R U . . .
C55 C 0.1770(7) 0.9932(3) 0.6682(4) 0.065(2) Uani 1 1 d . . . . .
H55 H 0.202271 1.016018 0.646678 0.078 Uiso 1 1 calc R U . . .
C22 C 0.5317(6) 0.9948(2) 1.0861(4) 0.0571(19) Uani 1 1 d . . . . .
C178 C 0.0288(7) 0.2446(2) 1.0661(4) 0.062(2) Uani 1 1 d . . . . .
H178 H 0.088938 0.239951 1.106358 0.074 Uiso 1 1 calc R U . . .
C182 C -0.0314(6) 0.4382(2) 0.7717(4) 0.0572(19) Uani 1 1 d . . . . .
H182 H 0.037727 0.434038 0.801771 0.069 Uiso 1 1 calc R U . . .
C37 C 0.2929(7) 1.1683(2) 1.3019(4) 0.065(2) Uani 1 1 d . . . . .
H37A H 0.253279 1.152887 1.327539 0.078 Uiso 1 1 calc R U . . .
H37B H 0.365716 1.168362 1.333321 0.078 Uiso 1 1 calc R U . . .
C116 C 0.1047(6) 0.7262(2) 0.5080(4) 0.0572(19) Uani 1 1 d . . . . .
C121 C 0.4651(6) 0.8627(2) 0.4125(4) 0.0575(19) Uani 1 1 d . . . . .
H121 H 0.448824 0.891090 0.393316 0.069 Uiso 1 1 calc R U . . .
C71 C 0.3671(7) 0.6509(2) 0.2549(4) 0.062(2) Uani 1 1 d . . . . .
C108 C -0.0013(6) 0.8568(3) 0.3885(4) 0.070(2) Uani 1 1 d . . . . .
H108 H -0.040139 0.882522 0.372124 0.084 Uiso 1 1 calc R U . . .
C66 C 0.5443(6) 0.6514(2) 0.4452(4) 0.060(2) Uani 1 1 d . . . . .
H66 H 0.612170 0.642287 0.471535 0.072 Uiso 1 1 calc R U . . .
C172 C -0.3750(6) 0.2697(2) 0.7759(4) 0.060(2) Uani 1 1 d . . . . .
H172 H -0.445487 0.263280 0.752408 0.072 Uiso 1 1 calc R U . . .
C120 C 0.5343(6) 0.8380(2) 0.3944(4) 0.0588(19) Uani 1 1 d . . . . .
H120 H 0.566205 0.849241 0.362786 0.071 Uiso 1 1 calc R U . . .
C173 C -0.3267(6) 0.2567(2) 0.8463(4) 0.0557(19) Uani 1 1 d . . . . .
H173 H -0.364466 0.242237 0.871504 0.067 Uiso 1 1 calc R U . . .
C56 C 0.0896(6) 0.9709(3) 0.6278(4) 0.063(2) Uani 1 1 d . . . . .
H56 H 0.054881 0.978865 0.579483 0.076 Uiso 1 1 calc R U . . .
C125 C 0.2429(7) 0.9121(3) 0.5304(4) 0.070(2) Uani 1 1 d . . . . .
H125 H 0.213707 0.940007 0.530304 0.084 Uiso 1 1 calc R U . . .
C110 C 0.0292(6) 0.7910(3) 0.4580(4) 0.063(2) Uani 1 1 d . . . . .
C106 C 0.1374(6) 0.8089(2) 0.3867(4) 0.0581(19) Uani 1 1 d . . . . .
H106 H 0.192211 0.801895 0.370310 0.070 Uiso 1 1 calc R U . . .
C126 C 0.2200(6) 0.8788(3) 0.5697(4) 0.064(2) Uani 1 1 d . . . . .
H126 H 0.174155 0.884188 0.594967 0.077 Uiso 1 1 calc R U . . .
C115 C 0.1172(6) 0.6883(2) 0.5444(4) 0.060(2) Uani 1 1 d . . . . .
H115 H 0.166534 0.667537 0.541857 0.072 Uiso 1 1 calc R U . . .
C170 C -0.2176(6) 0.3014(2) 0.7711(3) 0.0491(17) Uani 1 1 d . . . . .
H170 H -0.180452 0.316276 0.745812 0.059 Uiso 1 1 calc R U . . .
C112 C -0.0353(7) 0.7474(3) 0.5472(4) 0.074(2) Uani 1 1 d . . . . .
H112 H -0.087279 0.767166 0.548308 0.089 Uiso 1 1 calc R U . . .
C98 C 0.6709(6) 0.7072(3) 0.9346(4) 0.069(2) Uani 1 1 d . . . . .
H98A H 0.713978 0.727038 0.917644 0.083 Uiso 1 1 calc R U . . .
H98B H 0.678777 0.677485 0.918395 0.083 Uiso 1 1 calc R U . . .
C23 C 0.4997(7) 1.0106(2) 1.1460(4) 0.060(2) Uani 1 1 d . . . . .
C39 C 0.2779(7) 1.2411(3) 1.3577(4) 0.072(2) Uani 1 1 d . . . . .
H39A H 0.353147 1.242815 1.381862 0.087 Uiso 1 1 calc R U . . .
H39B H 0.248935 1.225695 1.390108 0.087 Uiso 1 1 calc R U . . .
C165 C 0.1946(7) 0.5886(3) 1.4114(4) 0.069(2) Uani 1 1 d . . . . .
H16G H 0.247555 0.569294 1.443514 0.082 Uiso 1 1 calc R U . . .
H16H H 0.220686 0.618709 1.420029 0.082 Uiso 1 1 calc R U . . .
C20 C 0.6617(6) 0.9818(2) 1.0353(4) 0.063(2) Uani 1 1 d . . . . .
H20 H 0.732132 0.982577 1.039725 0.076 Uiso 1 1 calc R U . . .
C89 C 0.2224(7) 0.6528(2) 0.1406(4) 0.070(2) Uani 1 1 d . . . . .
H89A H 0.275684 0.658579 0.118952 0.084 Uiso 1 1 calc R U . . .
H89B H 0.164065 0.672598 0.118209 0.084 Uiso 1 1 calc R U . . .
C48 C 0.4201(6) 0.7798(2) 0.9922(4) 0.0562(19) Uani 1 1 d . . . . .
H48 H 0.385319 0.754046 0.997206 0.067 Uiso 1 1 calc R U . . .
C111 C 0.0255(6) 0.7565(3) 0.5054(4) 0.060(2) Uani 1 1 d . . . . .
C27 C 0.7561(6) 0.8946(3) 0.5325(4) 0.069(2) Uani 1 1 d . . . . .
H27A H 0.713330 0.869993 0.506966 0.083 Uiso 1 1 calc R U . . .
H27B H 0.828106 0.884546 0.551791 0.083 Uiso 1 1 calc R U . . .
C185 C -0.2352(7) 0.4522(2) 0.6846(4) 0.065(2) Uani 1 1 d . . . . .
H185 H -0.303958 0.457184 0.654459 0.078 Uiso 1 1 calc R U . . .
C36 C 0.2842(7) 1.1430(2) 1.2347(4) 0.065(2) Uani 1 1 d . . . . .
H36A H 0.211588 1.143095 1.202912 0.078 Uiso 1 1 calc R U . . .
H36B H 0.324798 1.157971 1.209391 0.078 Uiso 1 1 calc R U . . .
C109 C -0.0272(6) 0.8294(3) 0.4352(4) 0.070(2) Uani 1 1 d . . . . .
H109 H -0.082162 0.836555 0.451420 0.084 Uiso 1 1 calc R U . . .
C166 C 0.0977(7) 0.5852(3) 1.4303(4) 0.068(2) Uani 1 1 d . . . . .
H16I H 0.114794 0.593155 1.481255 0.081 Uiso 1 1 calc R U . . .
H16J H 0.075192 0.554485 1.425231 0.081 Uiso 1 1 calc R U . . .
C164 C 0.1793(7) 0.5763(3) 1.3331(4) 0.072(2) Uani 1 1 d . . . . .
H16K H 0.133183 0.597772 1.300888 0.086 Uiso 1 1 calc R U . . .
H16L H 0.246291 0.577657 1.325705 0.086 Uiso 1 1 calc R U . . .
C195 C 0.5819(7) 0.5398(3) 0.5058(5) 0.084(3) Uani 1 1 d D . . . .
H19C H 0.592842 0.509211 0.494782 0.100 Uiso 1 1 calc R U . . .
H19D H 0.562572 0.556304 0.460447 0.100 Uiso 1 1 calc R U . . .
C91 C 0.1491(9) 0.5968(3) 0.0469(5) 0.094(3) Uani 1 1 d . . . . .
H91A H 0.205500 0.602551 0.028217 0.113 Uiso 1 1 calc R U . . .
H91B H 0.092200 0.616840 0.022572 0.113 Uiso 1 1 calc R U . . .
C135 C 0.2501(8) 0.2959(3) 0.7114(5) 0.087(3) Uani 1 1 d . . . . .
C114 C 0.0554(7) 0.6805(3) 0.5860(4) 0.072(2) Uani 1 1 d . . . . .
H114 H 0.065374 0.654878 0.614032 0.086 Uiso 1 1 calc R U . . .
C35 C 0.3203(7) 1.0964(2) 1.2481(4) 0.067(2) Uani 1 1 d . . . . .
H35A H 0.269933 1.079552 1.262648 0.080 Uiso 1 1 calc R U . . .
H35B H 0.386500 1.095675 1.288121 0.080 Uiso 1 1 calc R U . . .
C184 C -0.1547(7) 0.4660(3) 0.6642(4) 0.066(2) Uani 1 1 d . . . . .
H184 H -0.168492 0.480723 0.620063 0.080 Uiso 1 1 calc R U . . .
C113 C -0.0200(7) 0.7097(3) 0.5866(5) 0.078(3) Uani 1 1 d . . . . .
H113 H -0.061726 0.703742 0.614664 0.094 Uiso 1 1 calc R U . . .
C193 C 0.5030(8) 0.5106(3) 0.5955(5) 0.083(3) Uani 1 1 d D . . . .
H19E H 0.510466 0.480874 0.580663 0.124 Uiso 1 1 calc R U . . .
H19F H 0.441528 0.512629 0.609125 0.124 Uiso 1 1 calc R U . . .
H19G H 0.563465 0.518497 0.636477 0.124 Uiso 1 1 calc R U . . .
C167 C 0.0081(7) 0.6131(3) 1.3863(5) 0.079(3) Uani 1 1 d . . . . .
H16M H 0.031699 0.643540 1.387607 0.095 Uiso 1 1 calc R U . . .
H16N H -0.014180 0.603263 1.335964 0.095 Uiso 1 1 calc R U . . .
C136 C 0.1139(6) 0.2503(3) 0.7255(4) 0.065(2) Uani 1 1 d . . . . .
C157 C 0.4989(9) 0.1654(3) 0.9111(6) 0.094(3) Uani 1 1 d . . . . .
H15A H 0.484784 0.191451 0.935379 0.113 Uiso 1 1 calc R U . . .
H15B H 0.555335 0.172694 0.893247 0.113 Uiso 1 1 calc R U . . .
C29 C 0.7976(8) 0.9251(4) 0.4271(6) 0.102(3) Uani 1 1 d . . . . .
H29A H 0.772116 0.897161 0.403011 0.123 Uiso 1 1 calc R U . . .
H29B H 0.871926 0.921693 0.453319 0.123 Uiso 1 1 calc R U . . .
C90 C 0.1865(8) 0.6063(2) 0.1259(4) 0.077(3) Uani 1 1 d . . . . .
H90A H 0.243792 0.586505 0.150684 0.092 Uiso 1 1 calc R U . . .
H90B H 0.130339 0.601030 0.144960 0.092 Uiso 1 1 calc R U . . .
C99 C 0.7061(7) 0.7084(3) 1.0168(4) 0.078(3) Uani 1 1 d . . . . .
H99A H 0.700999 0.738687 1.032062 0.094 Uiso 1 1 calc R U . . .
H99B H 0.658412 0.690536 1.032515 0.094 Uiso 1 1 calc R U . . .
C194 C 0.4929(8) 0.5415(3) 0.5342(5) 0.086(3) Uani 1 1 d D . . . .
H19H H 0.486885 0.571471 0.550275 0.104 Uiso 1 1 calc R U . . .
H19I H 0.428659 0.534684 0.494651 0.104 Uiso 1 1 calc R U . . .
C28 C 0.7476(8) 0.9331(4) 0.4780(4) 0.097(3) Uani 1 1 d . . . . .
H28A H 0.674169 0.938925 0.451830 0.116 Uiso 1 1 calc R U . . .
H28B H 0.777495 0.959552 0.505356 0.116 Uiso 1 1 calc R U . . .
C156 C 0.4064(8) 0.1550(3) 0.8496(5) 0.084(3) Uani 1 1 d . . . . .
H15C H 0.349009 0.148987 0.867168 0.100 Uiso 1 1 calc R U . . .
H15D H 0.419352 0.128219 0.826461 0.100 Uiso 1 1 calc R U . . .
C30 C 0.7839(8) 0.9594(3) 0.3703(5) 0.091(3) Uani 1 1 d . . . . .
H30A H 0.809175 0.947334 0.333260 0.109 Uiso 1 1 calc R U . . .
H30B H 0.709445 0.964766 0.347237 0.109 Uiso 1 1 calc R U . . .
C40 C 0.2345(9) 1.2868(3) 1.3454(5) 0.097(3) Uani 1 1 d . . . . .
H40A H 0.263592 1.302526 1.313906 0.146 Uiso 1 1 calc R U . . .
H40B H 0.252142 1.302051 1.391208 0.146 Uiso 1 1 calc R U . . .
H40C H 0.159726 1.285478 1.322997 0.146 Uiso 1 1 calc R U . . .
C197 C 0.7672(8) 0.5577(4) 0.5246(5) 0.092(3) Uani 1 1 d D . . . .
H19J H 0.746713 0.576122 0.481311 0.110 Uiso 1 1 calc R U . . .
H19K H 0.776967 0.527716 0.509994 0.110 Uiso 1 1 calc R U . . .
C168 C -0.0835(8) 0.6119(3) 1.4117(5) 0.098(3) Uani 1 1 d . . . . .
H16O H -0.143083 0.624925 1.375354 0.147 Uiso 1 1 calc R U . . .
H16P H -0.067498 0.628197 1.456424 0.147 Uiso 1 1 calc R U . . .
H16Q H -0.099032 0.581665 1.419729 0.147 Uiso 1 1 calc R U . . .
C31 C 0.8352(8) 1.0021(3) 0.3935(5) 0.085(3) Uani 1 1 d . . . . .
H31A H 0.908809 0.997168 0.420657 0.102 Uiso 1 1 calc R U . . .
H31B H 0.804350 1.016456 0.425787 0.102 Uiso 1 1 calc R U . . .
C32 C 0.8253(8) 1.0319(3) 0.3304(5) 0.093(3) Uani 1 1 d . . . . .
H32A H 0.858969 1.018412 0.299574 0.140 Uiso 1 1 calc R U . . .
H32B H 0.857962 1.059806 0.347913 0.140 Uiso 1 1 calc R U . . .
H32C H 0.752553 1.036502 0.302972 0.140 Uiso 1 1 calc R U . . .
C100 C 0.8162(9) 0.6921(4) 1.0548(6) 0.111(4) Uani 1 1 d D . . . .
H10A H 0.838515 0.698610 1.106582 0.133 Uiso 0.47(2) 1 calc R U P A 1
H10B H 0.864430 0.706069 1.034569 0.133 Uiso 0.47(2) 1 calc R U P A 1
H10C H 0.861279 0.717181 1.055905 0.133 Uiso 0.53(2) 1 calc R U P A 2
H10D H 0.821363 0.686875 1.105021 0.133 Uiso 0.53(2) 1 calc R U P A 2
C155 C 0.3744(9) 0.1914(3) 0.7937(6) 0.098(3) Uani 1 1 d . . . . .
H15E H 0.356585 0.217501 0.815949 0.118 Uiso 1 1 calc R U . . .
H15F H 0.433527 0.198847 0.778743 0.118 Uiso 1 1 calc R U . . .
C92 C 0.1121(11) 0.5502(3) 0.0283(6) 0.128(5) Uani 1 1 d . . . . .
H92A H 0.167863 0.530133 0.054616 0.153 Uiso 1 1 calc R U . . .
H92B H 0.053437 0.544923 0.044858 0.153 Uiso 1 1 calc R U . . .
C158 C 0.5337(9) 0.1293(4) 0.9648(6) 0.101(3) Uani 1 1 d . . . . .
H15G H 0.479176 0.122680 0.984861 0.121 Uiso 1 1 calc R U . . .
H15H H 0.546619 0.102841 0.940956 0.121 Uiso 1 1 calc R U . . .
C196 C 0.6822(7) 0.5577(3) 0.5562(5) 0.081(3) Uani 1 1 d D . . . .
H19L H 0.670905 0.587868 0.569157 0.098 Uiso 1 1 calc R U . . .
H19M H 0.703989 0.540225 0.600503 0.098 Uiso 1 1 calc R U . . .
C154 C 0.2859(9) 0.1798(3) 0.7294(6) 0.097(3) Uani 1 1 d . . . . .
H15I H 0.230958 0.168405 0.745829 0.117 Uiso 1 1 calc R U . . .
H15J H 0.307645 0.155567 0.705053 0.117 Uiso 1 1 calc R U . . .
C93 C 0.0799(10) 0.5399(4) -0.0491(7) 0.113(4) Uani 1 1 d . . . . .
H93A H 0.133424 0.549785 -0.068097 0.136 Uiso 1 1 calc R U . . .
H93B H 0.072714 0.508034 -0.055664 0.136 Uiso 1 1 calc R U . . .
C159 C 0.6286(10) 0.1420(4) 1.0231(7) 0.112(4) Uani 1 1 d . . . . .
H15K H 0.680047 0.151656 1.001948 0.135 Uiso 1 1 calc R U . . .
H15L H 0.613248 0.166894 1.049163 0.135 Uiso 1 1 calc R U . . .
C153 C 0.2340(11) 0.2183(4) 0.6681(7) 0.142(6) Uani 1 1 d . . . . .
H15M H 0.285741 0.228424 0.647529 0.170 Uiso 1 1 calc R U . . .
H15N H 0.175645 0.205832 0.628889 0.170 Uiso 1 1 calc R U . . .
C103 C 0.914(2) 0.6093(10) 1.1634(12) 0.107(9) Uani 0.47(2) 1 d D . P A 1
H10E H 0.892777 0.636000 1.182585 0.129 Uiso 0.47(2) 1 calc R U P A 1
H10F H 0.985775 0.603222 1.192848 0.129 Uiso 0.47(2) 1 calc R U P A 1
C94 C -0.0150(10) 0.5602(5) -0.0878(7) 0.142(6) Uani 1 1 d . . . . .
H94A H -0.006611 0.592064 -0.081703 0.170 Uiso 1 1 calc R U . . .
H94B H -0.067286 0.551061 -0.067112 0.170 Uiso 1 1 calc R U . . .
C104 C 0.848(3) 0.5723(11) 1.1728(17) 0.074(9) Uiso 0.47(2) 1 d D . P A 1
H10G H 0.776048 0.578030 1.144984 0.111 Uiso 0.47(2) 1 calc R U P A 1
H10H H 0.856078 0.569435 1.223457 0.111 Uiso 0.47(2) 1 calc R U P A 1
H10I H 0.869743 0.545236 1.156140 0.111 Uiso 0.47(2) 1 calc R U P A 1
C198 C 0.8692(10) 0.5744(4) 0.5775(6) 0.132(5) Uani 1 1 d D . . . .
H19N H 0.923600 0.570610 0.557014 0.198 Uiso 1 1 calc R U . . .
H19O H 0.886468 0.558032 0.622295 0.198 Uiso 1 1 calc R U . . .
H19P H 0.862551 0.605284 0.587078 0.198 Uiso 1 1 calc R U . . .
C160 C 0.6725(11) 0.1073(4) 1.0735(9) 0.155(6) Uani 1 1 d . . . . .
H16R H 0.698580 0.084502 1.049914 0.232 Uiso 1 1 calc R U . . .
H16S H 0.619716 0.095193 1.090519 0.232 Uiso 1 1 calc R U . . .
H16T H 0.728938 0.118853 1.114055 0.232 Uiso 1 1 calc R U . . .
C95 C -0.0532(13) 0.5502(7) -0.1653(9) 0.208(10) Uani 1 1 d . . . . .
H95A H -0.125358 0.559774 -0.186958 0.250 Uiso 1 1 calc R U . . .
H95B H -0.050508 0.518452 -0.172577 0.250 Uiso 1 1 calc R U . . .
C96 C 0.0161(16) 0.5745(7) -0.2018(7) 0.196(9) Uani 1 1 d . . . . .
H96A H 0.006287 0.561376 -0.248528 0.295 Uiso 1 1 calc R U . . .
H96B H 0.088241 0.571939 -0.171511 0.295 Uiso 1 1 calc R U . . .
H96C H -0.003308 0.605197 -0.208075 0.295 Uiso 1 1 calc R U . . .
C101 C 0.8126(15) 0.6393(6) 1.0414(10) 0.077(6) Uiso 0.47(2) 1 d D . P A 1
H10J H 0.752421 0.626834 1.050527 0.092 Uiso 0.47(2) 1 calc R U P A 1
H10K H 0.805229 0.633349 0.991064 0.092 Uiso 0.47(2) 1 calc R U P A 1
C102 C 0.9097(15) 0.6182(7) 1.0904(9) 0.087(8) Uani 0.47(2) 1 d D . P A 1
H10L H 0.919398 0.590395 1.068543 0.104 Uiso 0.47(2) 1 calc R U P A 1
H10M H 0.968364 0.637155 1.092769 0.104 Uiso 0.47(2) 1 calc R U P A 1
C199 C 0.866(2) 0.6545(7) 1.0348(13) 0.121(9) Uiso 0.53(2) 1 d D . P A 2
H19A H 0.941324 0.656298 1.058809 0.145 Uiso 0.53(2) 1 calc R U P A 2
H19B H 0.851350 0.654394 0.982503 0.145 Uiso 0.53(2) 1 calc R U P A 2
C200 C 0.8248(19) 0.6126(8) 1.0575(11) 0.100(8) Uiso 0.53(2) 1 d D . P A 2
H20A H 0.748905 0.613669 1.040347 0.120 Uiso 0.53(2) 1 calc R U P A 2
H20B H 0.845426 0.587365 1.034700 0.120 Uiso 0.53(2) 1 calc R U P A 2
C201 C 0.864(2) 0.6067(8) 1.1373(12) 0.096(9) Uiso 0.53(2) 1 d D . P A 2
H20C H 0.940265 0.605863 1.155337 0.115 Uiso 0.53(2) 1 calc R U P A 2
H20D H 0.841605 0.630997 1.160755 0.115 Uiso 0.53(2) 1 calc R U P A 2
C202 C 0.822(3) 0.5647(10) 1.1527(19) 0.123(12) Uani 0.53(2) 1 d D . P A 2
H20E H 0.839937 0.541292 1.125731 0.184 Uiso 0.53(2) 1 calc R U P A 2
H20F H 0.747266 0.566865 1.138560 0.184 Uiso 0.53(2) 1 calc R U P A 2
H20G H 0.851219 0.558416 1.203933 0.184 Uiso 0.53(2) 1 calc R 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
O7 C88 1.223(8) . ?
O1 C7 1.229(8) . ?
O2 C8 1.219(8) . ?
O11 C152 1.226(8) . ?
O3 C24 1.202(9) . ?
O8 C87 1.219(8) . ?
O6 C72 1.206(10) . ?
O4 C23 1.223(9) . ?
O12 C151 1.204(8) . ?
O5 C71 1.223(8) . ?
O10 C136 1.221(9) . ?
O9 C135 1.230(9) . ?
N1 C7 1.380(9) . ?
N1 C8 1.395(9) . ?
N1 C25 1.485(8) . ?
N6 C88 1.392(9) . ?
N6 C87 1.387(9) . ?
N6 C97 1.479(8) . ?
N3 C41 1.411(8) . ?
N3 C52 1.407(8) . ?
N3 C11 1.437(8) . ?
N4 C53 1.401(8) . ?
N4 C14 1.418(9) . ?
N4 C64 1.405(9) . ?
N11 C169 1.401(9) . ?
N11 C139 1.446(8) . ?
N11 C180 1.411(8) . ?
N10 C152 1.387(9) . ?
N10 C151 1.401(9) . ?
N10 C161 1.474(8) . ?
N7 C105 1.403(9) . ?
N7 C75 1.451(8) . ?
N7 C116 1.421(9) . ?
N2 C24 1.402(9) . ?
N2 C33 1.488(8) . ?
N2 C23 1.389(10) . ?
N8 C78 1.436(8) . ?
N8 C128 1.400(8) . ?
N8 C117 1.409(8) . ?
N12 C142 1.432(8) . ?
N12 C181 1.415(8) . ?
N12 C192 1.408(8) . ?
N5 C72 1.407(10) . ?
N5 C71 1.390(10) . ?
N5 C89 1.487(9) . ?
N9 C135 1.382(11) . ?
N9 C136 1.392(10) . ?
N9 C153 1.557(12) . ?
C145 C144 1.417(9) . ?
C145 C150 1.410(9) . ?
C145 C146 1.406(9) . ?
C141 C140 1.486(9) . ?
C141 C142 1.391(9) . ?
C141 C146 1.440(9) . ?
C140 C132 1.443(8) . ?
C140 C139 1.376(9) . ?
C174 C175 1.441(10) . ?
C174 C169 1.397(9) . ?
C174 C173 1.402(10) . ?
C142 C143 1.407(9) . ?
C144 C143 1.384(9) . ?
C144 C152 1.477(9) . ?
C150 C149 1.373(9) . ?
C150 C151 1.482(9) . ?
C146 C147 1.406(10) . ?
C175 C176 1.395(9) . ?
C175 C180 1.391(10) . ?
C138 H138 0.9500 . ?
C138 C139 1.406(9) . ?
C138 C137 1.374(9) . ?
C59 C58 1.430(9) . ?
C59 C60 1.399(10) . ?
C59 C64 1.408(9) . ?
C79 H79 0.9500 . ?
C79 C78 1.409(9) . ?
C79 C80 1.373(9) . ?
C130 H130 0.9500 . ?
C130 C131 1.364(9) . ?
C130 C129 1.411(10) . ?
C81 C82 1.420(9) . ?
C81 C86 1.416(9) . ?
C81 C80 1.410(9) . ?
C143 H143 0.9500 . ?
C17 C18 1.439(9) . ?
C17 C16 1.416(10) . ?
C17 C22 1.420(10) . ?
C149 H149 0.9500 . ?
C149 C148 1.405(9) . ?
C9 C5 1.408(9) . ?
C9 C10 1.375(9) . ?
C9 C8 1.499(9) . ?
C181 C186 1.392(10) . ?
C181 C182 1.387(9) . ?
C15 H15 0.9500 . ?
C15 C14 1.423(9) . ?
C15 C16 1.360(10) . ?
C122 C123 1.449(9) . ?
C122 C117 1.405(9) . ?
C122 C121 1.390(9) . ?
C131 H131 0.9500 . ?
C131 C132 1.419(10) . ?
C76 C68 1.443(9) . ?
C76 C77 1.506(9) . ?
C76 C75 1.363(10) . ?
C133 C132 1.393(9) . ?
C133 C137 1.415(10) . ?
C133 C134 1.419(9) . ?
C12 C11 1.385(9) . ?
C12 C13 1.505(9) . ?
C12 C4 1.417(9) . ?
C82 C83 1.418(9) . ?
C82 C77 1.431(9) . ?
C86 C87 1.489(10) . ?
C86 C85 1.353(10) . ?
C192 C187 1.398(9) . ?
C192 C191 1.405(9) . ?
C70 C69 1.407(9) . ?
C70 C65 1.366(11) . ?
C70 C71 1.486(10) . ?
C61 H61 0.9500 . ?
C61 C60 1.388(10) . ?
C61 C62 1.404(10) . ?
C186 C187 1.445(9) . ?
C186 C185 1.397(10) . ?
C187 C188 1.391(10) . ?
C58 C53 1.403(10) . ?
C58 C57 1.398(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.391(9) . ?
C63 C62 1.372(10) . ?
C73 C74 1.368(9) . ?
C73 C69 1.419(10) . ?
C73 C72 1.504(10) . ?
C118 H118 0.9500 . ?
C118 C119 1.390(9) . ?
C118 C117 1.385(9) . ?
C169 C170 1.396(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(10) . ?
C51 C50 1.380(9) . ?
C6 C7 1.466(10) . ?
C6 C5 1.426(9) . ?
C6 C1 1.373(10) . ?
C105 C110 1.413(10) . ?
C105 C106 1.376(9) . ?
C129 H129 0.9500 . ?
C129 C134 1.365(10) . ?
C78 C77 1.362(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.359(9) . ?
C137 C136 1.462(10) . ?
C74 H74 0.9500 . ?
C74 C75 1.424(9) . ?
C41 C42 1.380(9) . ?
C41 C46 1.399(9) . ?
C148 H148 0.9500 . ?
C148 C147 1.376(9) . ?
C147 H147 0.9500 . ?
C161 H16A 0.9900 . ?
C161 H16B 0.9900 . ?
C161 C162 1.509(10) . ?
C24 C16 1.504(10) . ?
C5 C4 1.428(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(10) . ?
C128 C123 1.397(9) . ?
C128 C127 1.382(9) . ?
C52 C47 1.393(9) . ?
C60 H60 0.9500 . ?
C11 C10 1.430(9) . ?
C10 H10 0.9500 . ?
C134 C135 1.468(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(11) . ?
C44 C43 1.380(10) . ?
C13 C18 1.435(10) . ?
C13 C14 1.374(9) . ?
C68 C69 1.425(10) . ?
C68 C67 1.428(10) . ?
C80 C88 1.476(10) . ?
C18 C19 1.417(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.364(10) . ?
C3 C4 1.421(10) . ?
C47 C46 1.445(10) . ?
C47 C48 1.384(9) . ?
C53 C54 1.391(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.509(10) . ?
C50 H50 0.9500 . ?
C50 C49 1.384(10) . ?
C2 H2 0.9500 . ?
C2 C1 1.408(10) . ?
C171 H171 0.9500 . ?
C171 C172 1.395(10) . ?
C171 C170 1.377(10) . ?
C1 H1 0.9500 . ?
C124 H124 0.9500 . ?
C124 C123 1.392(10) . ?
C124 C125 1.376(10) . ?
C84 H84 0.9500 . ?
C84 C85 1.398(10) . ?
C46 C45 1.404(10) . ?
C119 H119 0.9500 . ?
C119 C120 1.389(10) . ?
C67 H67 0.9500 . ?
C67 C66 1.356(9) . ?
C189 H189 0.9500 . ?
C189 C188 1.386(10) . ?
C189 C190 1.382(10) . ?
C162 H16C 0.9900 . ?
C162 H16D 0.9900 . ?
C162 C163 1.539(9) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.520(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.394(10) . ?
C191 H191 0.9500 . ?
C191 C190 1.383(10) . ?
C85 H85 0.9500 . ?
C107 H107 0.9500 . ?
C107 C108 1.394(10) . ?
C107 C106 1.406(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.355(11) . ?
C21 C20 1.412(11) . ?
C49 H49 0.9500 . ?
C49 C48 1.386(10) . ?
C176 H176 0.9500 . ?
C176 C177 1.378(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(10) . ?
C183 H183 0.9500 . ?
C183 C182 1.373(10) . ?
C183 C184 1.370(11) . ?
C62 H62 0.9500 . ?
C180 C179 1.397(10) . ?
C177 H177 0.9500 . ?
C177 C178 1.393(11) . ?
C45 H45 0.9500 . ?
C179 H179 0.9500 . ?
C179 C178 1.375(9) . ?
C163 H16E 0.9900 . ?
C163 H16F 0.9900 . ?
C163 C164 1.502(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.509(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.354(10) . ?
C188 H188 0.9500 . ?
C43 H43 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.513(10) . ?
C38 C39 1.515(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.533(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.535(9) . ?
C190 H190 0.9500 . ?
C127 H127 0.9500 . ?
C127 C126 1.413(10) . ?
C57 H57 0.9500 . ?
C57 C56 1.359(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(11) . ?
C22 C23 1.489(11) . ?
C178 H178 0.9500 . ?
C182 H182 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.516(10) . ?
C116 C115 1.353(10) . ?
C116 C111 1.430(10) . ?
C121 H121 0.9500 . ?
C121 C120 1.366(10) . ?
C108 H108 0.9500 . ?
C108 C109 1.390(11) . ?
C66 H66 0.9500 . ?
C172 H172 0.9500 . ?
C172 C173 1.391(10) . ?
C120 H120 0.9500 . ?
C173 H173 0.9500 . ?
C56 H56 0.9500 . ?
C125 H125 0.9500 . ?
C125 C126 1.390(10) . ?
C110 C111 1.431(10) . ?
C110 C109 1.406(10) . ?
C106 H106 0.9500 . ?
C126 H126 0.9500 . ?
C115 H115 0.9500 . ?
C115 C114 1.399(10) . ?
C170 H170 0.9500 . ?
C112 H112 0.9500 . ?
C112 C111 1.402(10) . ?
C112 C113 1.374(12) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.541(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.520(12) . ?
C165 H16G 0.9900 . ?
C165 H16H 0.9900 . ?
C165 C166 1.519(11) . ?
C165 C164 1.545(10) . ?
C20 H20 0.9500 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.510(10) . ?
C48 H48 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.584(12) . ?
C185 H185 0.9500 . ?
C185 C184 1.377(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.511(11) . ?
C109 H109 0.9500 . ?
C166 H16I 0.9900 . ?
C166 H16J 0.9900 . ?
C166 C167 1.520(12) . ?
C164 H16K 0.9900 . ?
C164 H16L 0.9900 . ?
C195 H19C 0.9900 . ?
C195 H19D 0.9900 . ?
C195 C194 1.525(11) . ?
C195 C196 1.514(12) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C90 1.507(11) . ?
C91 C92 1.525(12) . ?
C114 H114 0.9500 . ?
C114 C113 1.383(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C184 H184 0.9500 . ?
C113 H113 0.9500 . ?
C193 H19E 0.9800 . ?
C193 H19F 0.9800 . ?
C193 H19G 0.9800 . ?
C193 C194 1.515(11) . ?
C167 H16M 0.9900 . ?
C167 H16N 0.9900 . ?
C167 C168 1.520(12) . ?
C157 H15A 0.9900 . ?
C157 H15B 0.9900 . ?
C157 C156 1.475(13) . ?
C157 C158 1.503(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.430(11) . ?
C29 C30 1.511(13) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.540(14) . ?
C194 H19H 0.9900 . ?
C194 H19I 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C156 H15C 0.9900 . ?
C156 H15D 0.9900 . ?
C156 C155 1.535(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.492(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C197 H19J 0.9900 . ?
C197 H19K 0.9900 . ?
C197 C196 1.513(12) . ?
C197 C198 1.537(13) . ?
C168 H16O 0.9800 . ?
C168 H16P 0.9800 . ?
C168 H16Q 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.524(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C100 C101 1.64(2) . ?
C100 C199 1.471(19) . ?
C155 H15E 0.9900 . ?
C155 H15F 0.9900 . ?
C155 C154 1.484(14) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.484(14) . ?
C158 H15G 0.9900 . ?
C158 H15H 0.9900 . ?
C158 C159 1.480(15) . ?
C196 H19L 0.9900 . ?
C196 H19M 0.9900 . ?
C154 H15I 0.9900 . ?
C154 H15J 0.9900 . ?
C154 C153 1.678(17) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.424(16) . ?
C159 H15K 0.9900 . ?
C159 H15L 0.9900 . ?
C159 C160 1.449(15) . ?
C153 H15M 0.9900 . ?
C153 H15N 0.9900 . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.510(19) . ?
C103 C102 1.46(2) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.482(18) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C198 H19N 0.9800 . ?
C198 H19O 0.9800 . ?
C198 H19P 0.9800 . ?
C160 H16R 0.9800 . ?
C160 H16S 0.9800 . ?
C160 H16T 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.58(2) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C101 H10J 0.9900 . ?
C101 H10K 0.9900 . ?
C101 C102 1.51(2) . ?
C102 H10L 0.9900 . ?
C102 H10M 0.9900 . ?
C199 H19A 0.9900 . ?
C199 H19B 0.9900 . ?
C199 C200 1.54(2) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C200 C201 1.51(2) . ?
C201 H20C 0.9900 . ?
C201 H20D 0.9900 . ?
C201 C202 1.49(2) . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C202 H20G 0.9800 . ?

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
C7 N1 C8 124.5(6) . . ?
C7 N1 C25 118.4(6) . . ?
C8 N1 C25 116.3(6) . . ?
C88 N6 C97 119.4(6) . . ?
C87 N6 C88 124.9(6) . . ?
C87 N6 C97 115.6(6) . . ?
C41 N3 C11 123.4(5) . . ?
C52 N3 C41 107.6(5) . . ?
C52 N3 C11 127.5(6) . . ?
C53 N4 C14 127.7(6) . . ?
C53 N4 C64 107.9(6) . . ?
C64 N4 C14 123.5(5) . . ?
C169 N11 C139 122.3(5) . . ?
C169 N11 C180 107.1(5) . . ?
C180 N11 C139 126.1(6) . . ?
C152 N10 C151 125.1(6) . . ?
C152 N10 C161 118.1(6) . . ?
C151 N10 C161 116.8(6) . . ?
C105 N7 C75 121.8(5) . . ?
C105 N7 C116 109.2(6) . . ?
C116 N7 C75 126.0(6) . . ?
C24 N2 C33 116.9(7) . . ?
C23 N2 C24 125.4(6) . . ?
C23 N2 C33 117.7(6) . . ?
C128 N8 C78 123.0(5) . . ?
C128 N8 C117 107.2(5) . . ?
C117 N8 C78 127.3(6) . . ?
C181 N12 C142 126.5(6) . . ?
C192 N12 C142 121.1(5) . . ?
C192 N12 C181 106.9(5) . . ?
C72 N5 C89 116.1(7) . . ?
C71 N5 C72 125.6(6) . . ?
C71 N5 C89 118.3(6) . . ?
C135 N9 C136 123.8(7) . . ?
C135 N9 C153 118.5(7) . . ?
C136 N9 C153 117.5(7) . . ?
C150 C145 C144 118.6(6) . . ?
C146 C145 C144 120.5(6) . . ?
C146 C145 C150 120.9(6) . . ?
C142 C141 C140 123.3(6) . . ?
C142 C141 C146 118.3(6) . . ?
C146 C141 C140 118.4(6) . . ?
C132 C140 C141 120.2(6) . . ?
C139 C140 C141 121.8(5) . . ?
C139 C140 C132 117.8(6) . . ?
C169 C174 C175 106.7(6) . . ?
C169 C174 C173 118.3(6) . . ?
C173 C174 C175 135.1(6) . . ?
C141 C142 N12 121.4(6) . . ?
C141 C142 C143 121.8(6) . . ?
C143 C142 N12 116.8(6) . . ?
C145 C144 C152 121.7(6) . . ?
C143 C144 C145 119.6(6) . . ?
C143 C144 C152 118.6(6) . . ?
C145 C150 C151 121.3(6) . . ?
C149 C150 C145 119.5(6) . . ?
C149 C150 C151 119.2(6) . . ?
C145 C146 C141 119.5(6) . . ?
C145 C146 C147 118.3(6) . . ?
C147 C146 C141 122.0(6) . . ?
C176 C175 C174 132.8(7) . . ?
C180 C175 C174 107.5(6) . . ?
C180 C175 C176 119.5(7) . . ?
C139 C138 H138 119.5 . . ?
C137 C138 H138 119.5 . . ?
C137 C138 C139 120.9(7) . . ?
C60 C59 C58 134.3(7) . . ?
C60 C59 C64 118.9(6) . . ?
C64 C59 C58 106.8(6) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C80 C79 C78 120.5(6) . . ?
C131 C130 H130 119.7 . . ?
C131 C130 C129 120.6(7) . . ?
C129 C130 H130 119.7 . . ?
C86 C81 C82 119.9(6) . . ?
C80 C81 C82 119.6(6) . . ?
C80 C81 C86 120.6(6) . . ?
C142 C143 H143 119.9 . . ?
C144 C143 C142 120.2(6) . . ?
C144 C143 H143 119.9 . . ?
C16 C17 C18 119.2(7) . . ?
C16 C17 C22 121.7(6) . . ?
C22 C17 C18 119.1(7) . . ?
C150 C149 H149 120.0 . . ?
C150 C149 C148 120.0(7) . . ?
C148 C149 H149 120.0 . . ?
C5 C9 C8 119.9(6) . . ?
C10 C9 C5 120.7(6) . . ?
C10 C9 C8 119.3(6) . . ?
C186 C181 N12 108.8(6) . . ?
C182 C181 N12 128.2(7) . . ?
C182 C181 C186 123.0(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C16 C15 C14 120.5(7) . . ?
O11 C152 N10 120.2(6) . . ?
O11 C152 C144 123.2(7) . . ?
N10 C152 C144 116.6(6) . . ?
C117 C122 C123 106.7(6) . . ?
C121 C122 C123 134.1(6) . . ?
C121 C122 C117 119.1(6) . . ?
C130 C131 H131 119.7 . . ?
C130 C131 C132 120.7(7) . . ?
C132 C131 H131 119.7 . . ?
C68 C76 C77 118.1(7) . . ?
C75 C76 C68 119.0(6) . . ?
C75 C76 C77 122.9(6) . . ?
C132 C133 C137 121.4(6) . . ?
C132 C133 C134 120.2(6) . . ?
C137 C133 C134 118.4(6) . . ?
C11 C12 C13 122.0(6) . . ?
C11 C12 C4 120.3(6) . . ?
C4 C12 C13 117.8(6) . . ?
C81 C82 C77 119.1(6) . . ?
C83 C82 C81 117.1(6) . . ?
C83 C82 C77 123.8(6) . . ?
C81 C86 C87 119.5(6) . . ?
C85 C86 C81 120.4(6) . . ?
C85 C86 C87 120.1(6) . . ?
C187 C192 N12 109.8(6) . . ?
C187 C192 C191 123.0(7) . . ?
C191 C192 N12 127.1(6) . . ?
C69 C70 C71 119.2(8) . . ?
C65 C70 C69 121.4(7) . . ?
C65 C70 C71 119.5(7) . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.5(7) . . ?
C62 C61 H61 119.7 . . ?
C181 C186 C187 108.0(6) . . ?
C181 C186 C185 117.8(7) . . ?
C185 C186 C187 134.1(7) . . ?
C192 C187 C186 106.3(6) . . ?
C188 C187 C192 118.5(7) . . ?
C188 C187 C186 135.2(7) . . ?
C53 C58 C59 107.9(6) . . ?
C57 C58 C59 133.3(7) . . ?
C57 C58 C53 118.7(7) . . ?
C64 C63 H63 121.3 . . ?
C62 C63 H63 121.3 . . ?
C62 C63 C64 117.5(7) . . ?
C74 C73 C69 121.2(6) . . ?
C74 C73 C72 118.7(7) . . ?
C69 C73 C72 120.1(6) . . ?
C119 C118 H118 121.2 . . ?
C117 C118 H118 121.2 . . ?
C117 C118 C119 117.7(7) . . ?
C174 C169 N11 109.6(6) . . ?
C170 C169 N11 127.3(6) . . ?
C170 C169 C174 123.2(7) . . ?
C131 C132 C140 122.0(6) . . ?
C133 C132 C140 119.5(6) . . ?
C133 C132 C131 118.5(6) . . ?
C52 C51 H51 121.6 . . ?
C50 C51 H51 121.6 . . ?
C50 C51 C52 116.9(7) . . ?
O12 C151 N10 121.5(6) . . ?
O12 C151 C150 121.9(6) . . ?
N10 C151 C150 116.6(6) . . ?
C5 C6 C7 120.6(6) . . ?
C1 C6 C7 120.3(6) . . ?
C1 C6 C5 119.1(6) . . ?
N7 C105 C110 108.4(6) . . ?
C106 C105 N7 128.3(7) . . ?
C106 C105 C110 123.3(7) . . ?
C140 C139 N11 121.5(6) . . ?
C140 C139 C138 122.0(6) . . ?
C138 C139 N11 116.5(6) . . ?
C130 C129 H129 120.1 . . ?
C134 C129 C130 119.7(7) . . ?
C134 C129 H129 120.1 . . ?
C79 C78 N8 116.5(6) . . ?
C77 C78 N8 122.3(6) . . ?
C77 C78 C79 121.2(6) . . ?
C82 C83 H83 119.1 . . ?
C84 C83 C82 121.7(6) . . ?
C84 C83 H83 119.1 . . ?
O1 C7 N1 120.6(6) . . ?
O1 C7 C6 121.7(7) . . ?
N1 C7 C6 117.6(6) . . ?
C138 C137 C133 118.4(6) . . ?
C138 C137 C136 120.0(7) . . ?
C133 C137 C136 121.6(6) . . ?
C73 C74 H74 120.6 . . ?
C73 C74 C75 118.9(7) . . ?
C75 C74 H74 120.6 . . ?
C42 C41 N3 128.9(6) . . ?
C42 C41 C46 122.4(7) . . ?
C46 C41 N3 108.7(6) . . ?
C149 C148 H148 119.6 . . ?
C147 C148 C149 120.8(7) . . ?
C147 C148 H148 119.6 . . ?
C146 C147 H147 119.8 . . ?
C148 C147 C146 120.4(6) . . ?
C148 C147 H147 119.8 . . ?
N10 C161 H16A 108.8 . . ?
N10 C161 H16B 108.8 . . ?
N10 C161 C162 113.7(5) . . ?
H16A C161 H16B 107.7 . . ?
C162 C161 H16A 108.8 . . ?
C162 C161 H16B 108.8 . . ?
O3 C24 N2 121.6(7) . . ?
O3 C24 C16 122.0(7) . . ?
N2 C24 C16 116.5(7) . . ?
C9 C5 C6 119.7(6) . . ?
C9 C5 C4 120.0(6) . . ?
C6 C5 C4 120.4(6) . . ?
C41 C42 H42 121.6 . . ?
C41 C42 C43 116.8(7) . . ?
C43 C42 H42 121.6 . . ?
C123 C128 N8 109.8(5) . . ?
C127 C128 N8 127.3(6) . . ?
C127 C128 C123 122.9(7) . . ?
C51 C52 N3 129.2(6) . . ?
C47 C52 N3 109.2(6) . . ?
C47 C52 C51 121.4(6) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 C59 119.0(7) . . ?
C61 C60 H60 120.5 . . ?
C12 C11 N3 123.2(6) . . ?
C12 C11 C10 120.5(6) . . ?
C10 C11 N3 116.3(6) . . ?
C9 C10 C11 119.7(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C133 C134 C135 120.4(7) . . ?
C129 C134 C133 120.1(6) . . ?
C129 C134 C135 119.5(7) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(7) . . ?
C18 C13 C12 117.8(6) . . ?
C14 C13 C12 122.1(6) . . ?
C14 C13 C18 120.1(6) . . ?
C69 C68 C76 118.7(7) . . ?
C69 C68 C67 117.6(6) . . ?
C67 C68 C76 123.5(6) . . ?
C79 C80 C81 120.0(6) . . ?
C79 C80 C88 119.7(6) . . ?
C81 C80 C88 120.2(6) . . ?
O2 C8 N1 121.7(6) . . ?
O2 C8 C9 121.5(6) . . ?
N1 C8 C9 116.8(7) . . ?
C13 C18 C17 118.5(6) . . ?
C19 C18 C17 117.0(7) . . ?
C19 C18 C13 124.6(6) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(7) . . ?
C4 C3 H3 119.2 . . ?
C52 C47 C46 107.1(6) . . ?
C48 C47 C52 120.1(7) . . ?
C48 C47 C46 132.7(7) . . ?
N4 C53 C58 108.5(6) . . ?
C54 C53 N4 130.3(7) . . ?
C54 C53 C58 121.1(6) . . ?
N1 C25 H25A 109.0 . . ?
N1 C25 H25B 109.0 . . ?
N1 C25 C26 112.9(5) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C51 C50 H50 118.7 . . ?
C51 C50 C49 122.6(8) . . ?
C49 C50 H50 118.7 . . ?
C3 C2 H2 119.9 . . ?
C3 C2 C1 120.2(7) . . ?
C1 C2 H2 119.9 . . ?
N4 C14 C15 116.8(6) . . ?
C13 C14 N4 122.5(6) . . ?
C13 C14 C15 120.7(6) . . ?
C172 C171 H171 119.0 . . ?
C170 C171 H171 119.0 . . ?
C170 C171 C172 122.0(7) . . ?
C6 C1 C2 121.2(7) . . ?
C6 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C123 C124 H124 120.7 . . ?
C125 C124 H124 120.7 . . ?
C125 C124 C123 118.6(7) . . ?
N4 C64 C59 108.9(6) . . ?
C63 C64 N4 128.7(7) . . ?
C63 C64 C59 122.4(7) . . ?
C70 C69 C73 121.5(6) . . ?
C70 C69 C68 119.1(7) . . ?
C73 C69 C68 119.5(6) . . ?
C83 C84 H84 119.9 . . ?
C83 C84 C85 120.2(7) . . ?
C85 C84 H84 119.9 . . ?
C128 C123 C122 107.0(6) . . ?
C124 C123 C122 133.4(6) . . ?
C124 C123 C128 119.6(6) . . ?
C41 C46 C47 107.4(6) . . ?
C41 C46 C45 119.4(6) . . ?
C45 C46 C47 133.2(6) . . ?
C118 C119 H119 119.2 . . ?
C120 C119 C118 121.7(7) . . ?
C120 C119 H119 119.2 . . ?
C68 C67 H67 119.4 . . ?
C66 C67 C68 121.2(7) . . ?
C66 C67 H67 119.4 . . ?
C188 C189 H189 119.2 . . ?
C190 C189 H189 119.2 . . ?
C190 C189 C188 121.5(7) . . ?
C161 C162 H16C 110.1 . . ?
C161 C162 H16D 110.1 . . ?
C161 C162 C163 108.1(6) . . ?
H16C C162 H16D 108.4 . . ?
C163 C162 H16C 110.1 . . ?
C163 C162 H16D 110.1 . . ?
C17 C16 C24 119.5(7) . . ?
C15 C16 C17 121.0(6) . . ?
C15 C16 C24 119.4(7) . . ?
O7 C88 N6 120.3(6) . . ?
O7 C88 C80 122.5(6) . . ?
N6 C88 C80 117.2(6) . . ?
O8 C87 N6 120.6(7) . . ?
O8 C87 C86 121.9(7) . . ?
N6 C87 C86 117.5(6) . . ?
N6 C97 H97A 108.7 . . ?
N6 C97 H97B 108.7 . . ?
N6 C97 C98 114.3(6) . . ?
H97A C97 H97B 107.6 . . ?
C98 C97 H97A 108.7 . . ?
C98 C97 H97B 108.7 . . ?
C70 C65 H65 120.1 . . ?
C70 C65 C66 119.8(7) . . ?
C66 C65 H65 120.1 . . ?
C192 C191 H191 121.8 . . ?
C190 C191 C192 116.4(7) . . ?
C190 C191 H191 121.8 . . ?
C86 C85 C84 120.7(7) . . ?
C86 C85 H85 119.7 . . ?
C84 C85 H85 119.7 . . ?
C82 C77 C76 119.8(6) . . ?
C78 C77 C76 120.6(6) . . ?
C78 C77 C82 119.5(6) . . ?
C108 C107 H107 119.6 . . ?
C108 C107 C106 120.7(7) . . ?
C106 C107 H107 119.6 . . ?
C12 C4 C5 118.8(6) . . ?
C12 C4 C3 123.7(6) . . ?
C3 C4 C5 117.5(6) . . ?
C22 C21 H21 120.6 . . ?
C22 C21 C20 118.9(7) . . ?
C20 C21 H21 120.6 . . ?
C50 C49 H49 120.1 . . ?
C50 C49 C48 119.8(7) . . ?
C48 C49 H49 120.1 . . ?
C175 C176 H176 120.6 . . ?
C177 C176 C175 118.8(7) . . ?
C177 C176 H176 120.6 . . ?
C53 C54 H54 121.0 . . ?
C53 C54 C55 117.9(8) . . ?
C55 C54 H54 121.0 . . ?
C182 C183 H183 119.2 . . ?
C184 C183 H183 119.2 . . ?
C184 C183 C182 121.7(7) . . ?
C61 C62 H62 119.2 . . ?
C63 C62 C61 121.7(7) . . ?
C63 C62 H62 119.2 . . ?
C175 C180 N11 109.0(6) . . ?
C175 C180 C179 122.0(7) . . ?
C179 C180 N11 129.0(6) . . ?
C176 C177 H177 119.6 . . ?
C176 C177 C178 120.8(7) . . ?
C178 C177 H177 119.6 . . ?
C44 C45 C46 118.4(7) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
C180 C179 H179 121.3 . . ?
C178 C179 C180 117.3(7) . . ?
C178 C179 H179 121.3 . . ?
C162 C163 H16E 108.9 . . ?
C162 C163 H16F 108.9 . . ?
H16E C163 H16F 107.7 . . ?
C164 C163 C162 113.4(6) . . ?
C164 C163 H16E 108.9 . . ?
C164 C163 H16F 108.9 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
N2 C33 C34 110.9(6) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(7) . . ?
C20 C19 H19 119.1 . . ?
C122 C117 N8 109.3(6) . . ?
C118 C117 N8 129.5(6) . . ?
C118 C117 C122 121.2(6) . . ?
C76 C75 N7 122.5(6) . . ?
C76 C75 C74 122.6(6) . . ?
C74 C75 N7 114.8(7) . . ?
C187 C188 H188 120.5 . . ?
C189 C188 C187 119.0(7) . . ?
C189 C188 H188 120.5 . . ?
O6 C72 N5 121.9(7) . . ?
O6 C72 C73 122.6(7) . . ?
N5 C72 C73 115.5(8) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 C42 122.2(7) . . ?
C44 C43 H43 118.9 . . ?
H38A C38 H38B 107.6 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
C37 C38 C39 114.2(7) . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
C33 C34 C35 112.3(6) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C25 C26 C27 111.7(6) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C189 C190 C191 121.4(7) . . ?
C189 C190 H190 119.3 . . ?
C191 C190 H190 119.3 . . ?
C128 C127 H127 121.8 . . ?
C128 C127 C126 116.3(7) . . ?
C126 C127 H127 121.8 . . ?
C58 C57 H57 119.6 . . ?
C56 C57 C58 120.8(8) . . ?
C56 C57 H57 119.6 . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.5(8) . . ?
C56 C55 H55 119.3 . . ?
C17 C22 C23 118.9(7) . . ?
C21 C22 C17 121.8(7) . . ?
C21 C22 C23 119.2(7) . . ?
C177 C178 H178 119.2 . . ?
C179 C178 C177 121.5(8) . . ?
C179 C178 H178 119.2 . . ?
C181 C182 H182 121.5 . . ?
C183 C182 C181 117.0(7) . . ?
C183 C182 H182 121.5 . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C38 C37 C36 115.2(7) . . ?
H37A C37 H37B 107.5 . . ?
C36 C37 H37A 108.5 . . ?
C36 C37 H37B 108.5 . . ?
N7 C116 C111 106.8(6) . . ?
C115 C116 N7 130.5(7) . . ?
C115 C116 C111 122.7(7) . . ?
C122 C121 H121 119.9 . . ?
C120 C121 C122 120.2(7) . . ?
C120 C121 H121 119.9 . . ?
O5 C71 N5 119.8(7) . . ?
O5 C71 C70 122.3(8) . . ?
N5 C71 C70 117.9(7) . . ?
C107 C108 H108 119.4 . . ?
C109 C108 C107 121.3(8) . . ?
C109 C108 H108 119.4 . . ?
C67 C66 C65 120.9(8) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C171 C172 H172 119.9 . . ?
C173 C172 C171 120.3(7) . . ?
C173 C172 H172 119.9 . . ?
C119 C120 H120 120.0 . . ?
C121 C120 C119 120.0(7) . . ?
C121 C120 H120 120.0 . . ?
C174 C173 H173 120.3 . . ?
C172 C173 C174 119.4(6) . . ?
C172 C173 H173 120.3 . . ?
C57 C56 C55 120.0(7) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C124 C125 H125 119.2 . . ?
C124 C125 C126 121.6(7) . . ?
C126 C125 H125 119.2 . . ?
C105 C110 C111 107.6(7) . . ?
C109 C110 C105 118.2(7) . . ?
C109 C110 C111 134.2(7) . . ?
C105 C106 C107 117.4(7) . . ?
C105 C106 H106 121.3 . . ?
C107 C106 H106 121.3 . . ?
C127 C126 H126 119.6 . . ?
C125 C126 C127 120.9(7) . . ?
C125 C126 H126 119.6 . . ?
C116 C115 H115 120.9 . . ?
C116 C115 C114 118.1(8) . . ?
C114 C115 H115 120.9 . . ?
C169 C170 H170 121.6 . . ?
C171 C170 C169 116.8(6) . . ?
C171 C170 H170 121.6 . . ?
C111 C112 H112 119.9 . . ?
C113 C112 H112 119.9 . . ?
C113 C112 C111 120.1(8) . . ?
C97 C98 H98A 109.7 . . ?
C97 C98 H98B 109.7 . . ?
C97 C98 C99 109.7(6) . . ?
H98A C98 H98B 108.2 . . ?
C99 C98 H98A 109.7 . . ?
C99 C98 H98B 109.7 . . ?
O4 C23 N2 120.6(7) . . ?
O4 C23 C22 121.4(8) . . ?
N2 C23 C22 117.9(7) . . ?
C38 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C38 C39 C40 113.8(7) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H16G C165 H16H 107.7 . . ?
C166 C165 H16G 108.8 . . ?
C166 C165 H16H 108.8 . . ?
C166 C165 C164 113.9(7) . . ?
C164 C165 H16G 108.8 . . ?
C164 C165 H16H 108.8 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.4(7) . . ?
C19 C20 H20 119.3 . . ?
N5 C89 H89A 109.4 . . ?
N5 C89 H89B 109.4 . . ?
N5 C89 C90 111.0(6) . . ?
H89A C89 H89B 108.0 . . ?
C90 C89 H89A 109.4 . . ?
C90 C89 H89B 109.4 . . ?
C47 C48 C49 119.1(7) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 H48 120.5 . . ?
C116 C111 C110 108.1(6) . . ?
C112 C111 C116 117.2(8) . . ?
C112 C111 C110 134.8(8) . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C26 C27 C28 112.1(7) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C186 C185 H185 120.3 . . ?
C184 C185 C186 119.5(8) . . ?
C184 C185 H185 120.3 . . ?
C37 C36 H36A 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C35 C36 C37 114.3(6) . . ?
C35 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C108 C109 C110 119.1(7) . . ?
C108 C109 H109 120.5 . . ?
C110 C109 H109 120.5 . . ?
C165 C166 H16I 108.3 . . ?
C165 C166 H16J 108.3 . . ?
C165 C166 C167 115.9(7) . . ?
H16I C166 H16J 107.4 . . ?
C167 C166 H16I 108.3 . . ?
C167 C166 H16J 108.3 . . ?
C163 C164 C165 112.7(6) . . ?
C163 C164 H16K 109.1 . . ?
C163 C164 H16L 109.1 . . ?
C165 C164 H16K 109.1 . . ?
C165 C164 H16L 109.1 . . ?
H16K C164 H16L 107.8 . . ?
H19C C195 H19D 107.6 . . ?
C194 C195 H19C 108.6 . . ?
C194 C195 H19D 108.6 . . ?
C196 C195 H19C 108.6 . . ?
C196 C195 H19D 108.6 . . ?
C196 C195 C194 114.7(7) . . ?
H91A C91 H91B 107.7 . . ?
C90 C91 H91A 108.8 . . ?
C90 C91 H91B 108.8 . . ?
C90 C91 C92 113.9(8) . . ?
C92 C91 H91A 108.8 . . ?
C92 C91 H91B 108.8 . . ?
O9 C135 N9 120.8(8) . . ?
O9 C135 C134 121.2(8) . . ?
N9 C135 C134 118.0(7) . . ?
C115 C114 H114 119.6 . . ?
C113 C114 C115 120.7(8) . . ?
C113 C114 H114 119.6 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 C34 113.1(6) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C183 C184 C185 121.0(7) . . ?
C183 C184 H184 119.5 . . ?
C185 C184 H184 119.5 . . ?
C112 C113 C114 120.9(8) . . ?
C112 C113 H113 119.5 . . ?
C114 C113 H113 119.5 . . ?
H19E C193 H19F 109.5 . . ?
H19E C193 H19G 109.5 . . ?
H19F C193 H19G 109.5 . . ?
C194 C193 H19E 109.5 . . ?
C194 C193 H19F 109.5 . . ?
C194 C193 H19G 109.5 . . ?
C166 C167 H16M 108.8 . . ?
C166 C167 H16N 108.8 . . ?
H16M C167 H16N 107.7 . . ?
C168 C167 C166 113.9(8) . . ?
C168 C167 H16M 108.8 . . ?
C168 C167 H16N 108.8 . . ?
O10 C136 N9 120.2(7) . . ?
O10 C136 C137 122.8(7) . . ?
N9 C136 C137 116.8(7) . . ?
H15A C157 H15B 107.6 . . ?
C156 C157 H15A 108.7 . . ?
C156 C157 H15B 108.7 . . ?
C156 C157 C158 114.0(9) . . ?
C158 C157 H15A 108.7 . . ?
C158 C157 H15B 108.7 . . ?
H29A C29 H29B 107.4 . . ?
C28 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
C28 C29 C30 116.3(9) . . ?
C30 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
C89 C90 H90A 109.4 . . ?
C89 C90 H90B 109.4 . . ?
C91 C90 C89 111.2(6) . . ?
C91 C90 H90A 109.4 . . ?
C91 C90 H90B 109.4 . . ?
H90A C90 H90B 108.0 . . ?
C98 C99 H99A 108.6 . . ?
C98 C99 H99B 108.6 . . ?
H99A C99 H99B 107.6 . . ?
C100 C99 C98 114.6(8) . . ?
C100 C99 H99A 108.6 . . ?
C100 C99 H99B 108.6 . . ?
C195 C194 H19H 108.6 . . ?
C195 C194 H19I 108.6 . . ?
C193 C194 C195 114.5(8) . . ?
C193 C194 H19H 108.6 . . ?
C193 C194 H19I 108.6 . . ?
H19H C194 H19I 107.6 . . ?
C27 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
C29 C28 C27 114.7(8) . . ?
C29 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C157 C156 H15C 108.9 . . ?
C157 C156 H15D 108.9 . . ?
C157 C156 C155 113.5(8) . . ?
H15C C156 H15D 107.7 . . ?
C155 C156 H15C 108.9 . . ?
C155 C156 H15D 108.9 . . ?
C29 C30 H30A 108.0 . . ?
C29 C30 H30B 108.0 . . ?
H30A C30 H30B 107.2 . . ?
C31 C30 C29 117.3(9) . . ?
C31 C30 H30A 108.0 . . ?
C31 C30 H30B 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H19J C197 H19K 107.9 . . ?
C196 C197 H19J 109.1 . . ?
C196 C197 H19K 109.1 . . ?
C196 C197 C198 112.3(9) . . ?
C198 C197 H19J 109.1 . . ?
C198 C197 H19K 109.1 . . ?
C167 C168 H16O 109.5 . . ?
C167 C168 H16P 109.5 . . ?
C167 C168 H16Q 109.5 . . ?
H16O C168 H16P 109.5 . . ?
H16O C168 H16Q 109.5 . . ?
H16P C168 H16Q 109.5 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C30 C31 C32 112.0(8) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C99 C100 H10A 110.6 . . ?
C99 C100 H10B 110.6 . . ?
C99 C100 H10C 105.5 . . ?
C99 C100 H10D 105.5 . . ?
C99 C100 C101 105.9(10) . . ?
H10A C100 H10B 108.7 . . ?
H10C C100 H10D 106.1 . . ?
C101 C100 H10A 110.6 . . ?
C101 C100 H10B 110.6 . . ?
C199 C100 C99 127.1(14) . . ?
C199 C100 H10C 105.5 . . ?
C199 C100 H10D 105.5 . . ?
C156 C155 H15E 108.9 . . ?
C156 C155 H15F 108.9 . . ?
H15E C155 H15F 107.7 . . ?
C154 C155 C156 113.6(8) . . ?
C154 C155 H15E 108.9 . . ?
C154 C155 H15F 108.9 . . ?
C91 C92 H92A 108.7 . . ?
C91 C92 H92B 108.7 . . ?
H92A C92 H92B 107.6 . . ?
C93 C92 C91 114.3(9) . . ?
C93 C92 H92A 108.7 . . ?
C93 C92 H92B 108.7 . . ?
C157 C158 H15G 109.6 . . ?
C157 C158 H15H 109.6 . . ?
H15G C158 H15H 108.1 . . ?
C159 C158 C157 110.4(10) . . ?
C159 C158 H15G 109.6 . . ?
C159 C158 H15H 109.6 . . ?
C195 C196 H19L 108.9 . . ?
C195 C196 H19M 108.9 . . ?
C197 C196 C195 113.2(7) . . ?
C197 C196 H19L 108.9 . . ?
C197 C196 H19M 108.9 . . ?
H19L C196 H19M 107.8 . . ?
C155 C154 H15I 107.6 . . ?
C155 C154 H15J 107.6 . . ?
C155 C154 C153 118.7(9) . . ?
H15I C154 H15J 107.1 . . ?
C153 C154 H15I 107.6 . . ?
C153 C154 H15J 107.6 . . ?
C92 C93 H93A 109.4 . . ?
C92 C93 H93B 109.4 . . ?
H93A C93 H93B 108.0 . . ?
C94 C93 C92 111.3(11) . . ?
C94 C93 H93A 109.4 . . ?
C94 C93 H93B 109.4 . . ?
C158 C159 H15K 108.8 . . ?
C158 C159 H15L 108.8 . . ?
H15K C159 H15L 107.7 . . ?
C160 C159 C158 113.7(12) . . ?
C160 C159 H15K 108.8 . . ?
C160 C159 H15L 108.8 . . ?
N9 C153 C154 111.1(8) . . ?
N9 C153 H15M 109.4 . . ?
N9 C153 H15N 109.4 . . ?
C154 C153 H15M 109.4 . . ?
C154 C153 H15N 109.4 . . ?
H15M C153 H15N 108.0 . . ?
H10E C103 H10F 107.3 . . ?
C104 C103 H10E 108.2 . . ?
C104 C103 H10F 108.2 . . ?
C102 C103 H10E 108.2 . . ?
C102 C103 H10F 108.2 . . ?
C102 C103 C104 116(2) . . ?
C93 C94 H94A 108.7 . . ?
C93 C94 H94B 108.7 . . ?
C93 C94 C95 114.1(11) . . ?
H94A C94 H94B 107.6 . . ?
C95 C94 H94A 108.7 . . ?
C95 C94 H94B 108.7 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C197 C198 H19N 109.5 . . ?
C197 C198 H19O 109.5 . . ?
C197 C198 H19P 109.5 . . ?
H19N C198 H19O 109.5 . . ?
H19N C198 H19P 109.5 . . ?
H19O C198 H19P 109.5 . . ?
C159 C160 H16R 109.5 . . ?
C159 C160 H16S 109.5 . . ?
C159 C160 H16T 109.5 . . ?
H16R C160 H16S 109.5 . . ?
H16R C160 H16T 109.5 . . ?
H16S C160 H16T 109.5 . . ?
C94 C95 H95A 109.9 . . ?
C94 C95 H95B 109.9 . . ?
C94 C95 C96 108.8(15) . . ?
H95A C95 H95B 108.3 . . ?
C96 C95 H95A 109.9 . . ?
C96 C95 H95B 109.9 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C100 C101 H10J 109.6 . . ?
C100 C101 H10K 109.6 . . ?
H10J C101 H10K 108.1 . . ?
C102 C101 C100 110.4(16) . . ?
C102 C101 H10J 109.6 . . ?
C102 C101 H10K 109.6 . . ?
C103 C102 C101 116(2) . . ?
C103 C102 H10L 108.2 . . ?
C103 C102 H10M 108.2 . . ?
C101 C102 H10L 108.2 . . ?
C101 C102 H10M 108.2 . . ?
H10L C102 H10M 107.3 . . ?
C100 C199 H19A 109.9 . . ?
C100 C199 H19B 109.9 . . ?
C100 C199 C200 108.8(19) . . ?
H19A C199 H19B 108.3 . . ?
C200 C199 H19A 109.9 . . ?
C200 C199 H19B 109.9 . . ?
C199 C200 H20A 109.2 . . ?
C199 C200 H20B 109.2 . . ?
H20A C200 H20B 107.9 . . ?
C201 C200 C199 111.9(19) . . ?
C201 C200 H20A 109.2 . . ?
C201 C200 H20B 109.2 . . ?
C200 C201 H20C 110.3 . . ?
C200 C201 H20D 110.3 . . ?
H20C C201 H20D 108.5 . . ?
C202 C201 C200 107(2) . . ?
C202 C201 H20C 110.3 . . ?
C202 C201 H20D 110.3 . . ?
C201 C202 H20E 109.5 . . ?
C201 C202 H20F 109.5 . . ?
C201 C202 H20G 109.5 . . ?
H20E C202 H20F 109.5 . . ?
H20E C202 H20G 109.5 . . ?
H20F C202 H20G 109.5 . . ?

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
O3 C24 C16 C17 178.6(7) . . . . ?
O3 C24 C16 C15 2.2(10) . . . . ?
N1 C25 C26 C27 -179.4(6) . . . . ?
N6 C97 C98 C99 -167.8(7) . . . . ?
N3 C41 C42 C43 179.7(6) . . . . ?
N3 C41 C46 C47 0.1(7) . . . . ?
N3 C41 C46 C45 -179.3(6) . . . . ?
N3 C52 C47 C46 1.5(7) . . . . ?
N3 C52 C47 C48 -179.8(6) . . . . ?
N3 C11 C10 C9 -179.9(6) . . . . ?
N4 C53 C54 C55 -179.9(6) . . . . ?
N11 C169 C170 C171 -178.5(6) . . . . ?
N11 C180 C179 C178 -177.8(6) . . . . ?
N10 C161 C162 C163 -170.7(6) . . . . ?
N7 C105 C110 C111 -0.7(9) . . . . ?
N7 C105 C110 C109 178.1(7) . . . . ?
N7 C105 C106 C107 -177.2(7) . . . . ?
N7 C116 C115 C114 178.1(7) . . . . ?
N7 C116 C111 C110 1.7(8) . . . . ?
N7 C116 C111 C112 -177.9(7) . . . . ?
N2 C24 C16 C17 -1.3(9) . . . . ?
N2 C24 C16 C15 -177.7(6) . . . . ?
N2 C33 C34 C35 -169.1(7) . . . . ?
N8 C78 C77 C76 2.9(10) . . . . ?
N8 C78 C77 C82 -178.3(6) . . . . ?
N8 C128 C123 C122 -0.1(8) . . . . ?
N8 C128 C123 C124 -178.5(7) . . . . ?
N8 C128 C127 C126 -179.8(7) . . . . ?
N12 C142 C143 C144 175.6(6) . . . . ?
N12 C181 C186 C187 2.8(7) . . . . ?
N12 C181 C186 C185 -178.9(6) . . . . ?
N12 C181 C182 C183 178.3(6) . . . . ?
N12 C192 C187 C186 -1.8(7) . . . . ?
N12 C192 C187 C188 179.5(6) . . . . ?
N12 C192 C191 C190 -178.9(6) . . . . ?
N5 C89 C90 C91 -176.6(8) . . . . ?
C145 C144 C143 C142 0.3(10) . . . . ?
C145 C144 C152 O11 178.2(6) . . . . ?
C145 C144 C152 N10 -1.4(9) . . . . ?
C145 C150 C149 C148 3.1(10) . . . . ?
C145 C150 C151 O12 -177.0(6) . . . . ?
C145 C150 C151 N10 2.0(9) . . . . ?
C145 C146 C147 C148 2.0(10) . . . . ?
C141 C140 C132 C131 -7.1(10) . . . . ?
C141 C140 C132 C133 175.1(6) . . . . ?
C141 C140 C139 N11 7.6(10) . . . . ?
C141 C140 C139 C138 -174.8(6) . . . . ?
C141 C142 C143 C144 -2.7(10) . . . . ?
C141 C146 C147 C148 -172.6(6) . . . . ?
C140 C141 C142 N12 1.2(10) . . . . ?
C140 C141 C142 C143 179.4(6) . . . . ?
C140 C141 C146 C145 -175.8(6) . . . . ?
C140 C141 C146 C147 -1.3(10) . . . . ?
C174 C175 C176 C177 175.0(7) . . . . ?
C174 C175 C180 N11 2.4(7) . . . . ?
C174 C175 C180 C179 -176.3(6) . . . . ?
C174 C169 C170 C171 2.0(10) . . . . ?
C142 N12 C181 C186 -157.8(6) . . . . ?
C142 N12 C181 C182 21.7(11) . . . . ?
C142 N12 C192 C187 159.1(6) . . . . ?
C142 N12 C192 C191 -23.8(10) . . . . ?
C142 C141 C140 C132 109.6(8) . . . . ?
C142 C141 C140 C139 -76.0(9) . . . . ?
C142 C141 C146 C145 2.3(9) . . . . ?
C142 C141 C146 C147 176.9(6) . . . . ?
C144 C145 C150 C149 176.9(6) . . . . ?
C144 C145 C150 C151 -1.6(9) . . . . ?
C144 C145 C146 C141 -4.7(9) . . . . ?
C144 C145 C146 C147 -179.4(6) . . . . ?
C150 C145 C144 C143 -175.1(6) . . . . ?
C150 C145 C144 C152 1.3(9) . . . . ?
C150 C145 C146 C141 173.8(6) . . . . ?
C150 C145 C146 C147 -1.0(10) . . . . ?
C150 C149 C148 C147 -2.1(10) . . . . ?
C146 C145 C144 C143 3.3(9) . . . . ?
C146 C145 C144 C152 179.8(6) . . . . ?
C146 C145 C150 C149 -1.6(10) . . . . ?
C146 C145 C150 C151 179.9(6) . . . . ?
C146 C141 C140 C132 -72.4(8) . . . . ?
C146 C141 C140 C139 102.1(8) . . . . ?
C146 C141 C142 N12 -176.9(6) . . . . ?
C146 C141 C142 C143 1.3(10) . . . . ?
C175 C174 C169 N11 -1.3(7) . . . . ?
C175 C174 C169 C170 178.3(6) . . . . ?
C175 C174 C173 C172 -178.7(7) . . . . ?
C175 C176 C177 C178 -0.1(11) . . . . ?
C175 C180 C179 C178 0.6(10) . . . . ?
C138 C137 C136 O10 3.4(12) . . . . ?
C138 C137 C136 N9 -172.5(7) . . . . ?
C59 C58 C53 N4 2.5(7) . . . . ?
C59 C58 C53 C54 -175.0(6) . . . . ?
C59 C58 C57 C56 175.7(7) . . . . ?
C79 C78 C77 C76 -178.0(6) . . . . ?
C79 C78 C77 C82 0.8(10) . . . . ?
C79 C80 C88 O7 -0.9(10) . . . . ?
C79 C80 C88 N6 177.7(6) . . . . ?
C130 C131 C132 C140 -175.9(7) . . . . ?
C130 C131 C132 C133 1.9(10) . . . . ?
C130 C129 C134 C133 3.2(11) . . . . ?
C130 C129 C134 C135 -175.9(7) . . . . ?
C81 C82 C83 C84 2.6(10) . . . . ?
C81 C82 C77 C76 -179.0(6) . . . . ?
C81 C82 C77 C78 2.2(10) . . . . ?
C81 C86 C87 O8 178.0(7) . . . . ?
C81 C86 C87 N6 0.5(10) . . . . ?
C81 C86 C85 C84 1.2(12) . . . . ?
C81 C80 C88 O7 175.9(7) . . . . ?
C81 C80 C88 N6 -5.5(9) . . . . ?
C143 C144 C152 O11 -5.3(10) . . . . ?
C143 C144 C152 N10 175.1(6) . . . . ?
C17 C18 C19 C20 -1.5(10) . . . . ?
C17 C22 C23 O4 177.1(7) . . . . ?
C17 C22 C23 N2 -1.6(9) . . . . ?
C149 C150 C151 O12 4.5(10) . . . . ?
C149 C150 C151 N10 -176.5(6) . . . . ?
C149 C148 C147 C146 -0.5(10) . . . . ?
C9 C5 C4 C12 -0.7(10) . . . . ?
C9 C5 C4 C3 -179.1(7) . . . . ?
C181 N12 C142 C141 -81.5(9) . . . . ?
C181 N12 C142 C143 100.3(7) . . . . ?
C181 N12 C192 C187 3.5(7) . . . . ?
C181 N12 C192 C191 -179.4(6) . . . . ?
C181 C186 C187 C192 -0.6(7) . . . . ?
C181 C186 C187 C188 177.7(7) . . . . ?
C181 C186 C185 C184 -0.7(10) . . . . ?
C152 N10 C151 O12 176.8(6) . . . . ?
C152 N10 C151 C150 -2.2(9) . . . . ?
C152 N10 C161 C162 -95.2(8) . . . . ?
C152 C144 C143 C142 -176.2(6) . . . . ?
C122 C121 C120 C119 0.1(11) . . . . ?
C131 C130 C129 C134 1.0(11) . . . . ?
C76 C68 C69 C70 174.6(6) . . . . ?
C76 C68 C69 C73 -5.7(10) . . . . ?
C76 C68 C67 C66 -174.8(6) . . . . ?
C133 C137 C136 O10 -177.8(8) . . . . ?
C133 C137 C136 N9 6.3(11) . . . . ?
C133 C134 C135 O9 -178.6(9) . . . . ?
C133 C134 C135 N9 0.0(13) . . . . ?
C12 C11 C10 C9 1.1(10) . . . . ?
C12 C13 C18 C17 178.1(6) . . . . ?
C12 C13 C18 C19 -2.5(10) . . . . ?
C12 C13 C14 N4 2.9(10) . . . . ?
C12 C13 C14 C15 -177.6(6) . . . . ?
C82 C81 C86 C87 178.0(6) . . . . ?
C82 C81 C86 C85 0.4(11) . . . . ?
C82 C81 C80 C79 1.4(10) . . . . ?
C82 C81 C80 C88 -175.4(6) . . . . ?
C82 C83 C84 C85 -1.1(11) . . . . ?
C86 C81 C82 C83 -2.2(10) . . . . ?
C86 C81 C82 C77 176.8(6) . . . . ?
C86 C81 C80 C79 -178.7(7) . . . . ?
C86 C81 C80 C88 4.5(10) . . . . ?
C192 N12 C142 C141 128.0(7) . . . . ?
C192 N12 C142 C143 -50.3(9) . . . . ?
C192 N12 C181 C186 -3.9(7) . . . . ?
C192 N12 C181 C182 175.6(7) . . . . ?
C192 C187 C188 C189 -1.4(10) . . . . ?
C192 C191 C190 C189 1.2(10) . . . . ?
C70 C65 C66 C67 -0.9(11) . . . . ?
C186 C181 C182 C183 -2.3(10) . . . . ?
C186 C187 C188 C189 -179.6(7) . . . . ?
C186 C185 C184 C183 0.5(12) . . . . ?
C187 C192 C191 C190 -2.2(10) . . . . ?
C187 C186 C185 C184 177.1(7) . . . . ?
C58 C59 C60 C61 -179.6(7) . . . . ?
C58 C59 C64 N4 -0.2(7) . . . . ?
C58 C59 C64 C63 -178.9(6) . . . . ?
C58 C53 C54 C55 -3.0(10) . . . . ?
C58 C57 C56 C55 -0.5(11) . . . . ?
C73 C74 C75 N7 176.6(6) . . . . ?
C73 C74 C75 C76 0.2(10) . . . . ?
C118 C119 C120 C121 0.7(11) . . . . ?
C169 N11 C139 C140 120.3(7) . . . . ?
C169 N11 C139 C138 -57.4(9) . . . . ?
C169 N11 C180 C175 -3.2(7) . . . . ?
C169 N11 C180 C179 175.4(7) . . . . ?
C169 C174 C175 C176 -176.6(7) . . . . ?
C169 C174 C175 C180 -0.7(7) . . . . ?
C169 C174 C173 C172 2.8(10) . . . . ?
C132 C140 C139 N11 -177.8(6) . . . . ?
C132 C140 C139 C138 -0.2(10) . . . . ?
C132 C133 C137 C138 1.4(10) . . . . ?
C132 C133 C137 C136 -177.5(7) . . . . ?
C132 C133 C134 C129 -4.8(11) . . . . ?
C132 C133 C134 C135 174.3(7) . . . . ?
C51 C52 C47 C46 -174.5(6) . . . . ?
C51 C52 C47 C48 4.1(10) . . . . ?
C51 C50 C49 C48 1.0(11) . . . . ?
C151 N10 C152 O11 -177.7(6) . . . . ?
C151 N10 C152 C144 1.9(9) . . . . ?
C151 N10 C161 C162 88.1(7) . . . . ?
C151 C150 C149 C148 -178.4(6) . . . . ?
C6 C5 C4 C12 179.3(6) . . . . ?
C6 C5 C4 C3 0.9(10) . . . . ?
C105 N7 C75 C76 125.9(8) . . . . ?
C105 N7 C75 C74 -50.5(9) . . . . ?
C105 N7 C116 C115 174.7(8) . . . . ?
C105 N7 C116 C111 -2.1(8) . . . . ?
C105 C110 C111 C116 -0.6(9) . . . . ?
C105 C110 C111 C112 178.9(9) . . . . ?
C105 C110 C109 C108 0.3(12) . . . . ?
C139 N11 C169 C174 160.3(6) . . . . ?
C139 N11 C169 C170 -19.3(10) . . . . ?
C139 N11 C180 C175 -159.6(6) . . . . ?
C139 N11 C180 C179 19.0(11) . . . . ?
C139 C140 C132 C131 178.2(7) . . . . ?
C139 C140 C132 C133 0.4(10) . . . . ?
C139 C138 C137 C133 -1.2(10) . . . . ?
C139 C138 C137 C136 177.7(7) . . . . ?
C129 C130 C131 C132 -3.5(11) . . . . ?
C129 C134 C135 O9 0.5(15) . . . . ?
C129 C134 C135 N9 179.1(8) . . . . ?
C78 N8 C128 C123 165.6(6) . . . . ?
C78 N8 C128 C127 -17.6(11) . . . . ?
C78 N8 C117 C122 -166.3(7) . . . . ?
C78 N8 C117 C118 11.2(12) . . . . ?
C78 C79 C80 C81 1.6(10) . . . . ?
C78 C79 C80 C88 178.5(6) . . . . ?
C83 C82 C77 C76 -0.1(10) . . . . ?
C83 C82 C77 C78 -178.9(7) . . . . ?
C83 C84 C85 C86 -0.8(12) . . . . ?
C7 N1 C8 O2 -168.9(7) . . . . ?
C7 N1 C8 C9 10.7(10) . . . . ?
C7 N1 C25 C26 77.7(8) . . . . ?
C7 C6 C5 C9 -2.6(10) . . . . ?
C7 C6 C5 C4 177.5(7) . . . . ?
C7 C6 C1 C2 -178.5(7) . . . . ?
C137 C138 C139 N11 178.3(6) . . . . ?
C137 C138 C139 C140 0.6(11) . . . . ?
C137 C133 C132 C140 -1.0(10) . . . . ?
C137 C133 C132 C131 -178.8(7) . . . . ?
C137 C133 C134 C129 176.3(7) . . . . ?
C137 C133 C134 C135 -4.7(11) . . . . ?
C74 C73 C69 C70 -176.7(6) . . . . ?
C74 C73 C69 C68 3.7(10) . . . . ?
C74 C73 C72 O6 -5.0(11) . . . . ?
C74 C73 C72 N5 176.7(6) . . . . ?
C41 N3 C52 C51 174.2(6) . . . . ?
C41 N3 C52 C47 -1.5(7) . . . . ?
C41 N3 C11 C12 130.5(7) . . . . ?
C41 N3 C11 C10 -48.6(9) . . . . ?
C41 C42 C43 C44 -0.2(10) . . . . ?
C41 C46 C45 C44 -0.2(10) . . . . ?
C161 N10 C152 O11 6.0(9) . . . . ?
C161 N10 C152 C144 -174.4(5) . . . . ?
C161 N10 C151 O12 -6.8(9) . . . . ?
C161 N10 C151 C150 174.2(5) . . . . ?
C161 C162 C163 C164 -175.0(7) . . . . ?
C24 N2 C33 C34 -86.6(8) . . . . ?
C24 N2 C23 O4 -175.7(7) . . . . ?
C24 N2 C23 C22 3.0(10) . . . . ?
C5 C9 C10 C11 -1.5(10) . . . . ?
C5 C9 C8 O2 172.9(7) . . . . ?
C5 C9 C8 N1 -6.7(9) . . . . ?
C5 C6 C7 O1 -178.0(7) . . . . ?
C5 C6 C7 N1 5.8(10) . . . . ?
C5 C6 C1 C2 -1.3(11) . . . . ?
C42 C41 C46 C47 -178.9(6) . . . . ?
C42 C41 C46 C45 1.7(10) . . . . ?
C128 N8 C78 C79 -54.6(9) . . . . ?
C128 N8 C78 C77 124.6(7) . . . . ?
C128 N8 C117 C122 -4.3(7) . . . . ?
C128 N8 C117 C118 173.2(7) . . . . ?
C128 C127 C126 C125 0.4(11) . . . . ?
C52 N3 C41 C42 179.7(6) . . . . ?
C52 N3 C41 C46 0.8(7) . . . . ?
C52 N3 C11 C12 -65.5(9) . . . . ?
C52 N3 C11 C10 115.5(7) . . . . ?
C52 C51 C50 C49 0.3(10) . . . . ?
C52 C47 C46 C41 -1.0(7) . . . . ?
C52 C47 C46 C45 178.3(7) . . . . ?
C52 C47 C48 C49 -2.7(10) . . . . ?
C60 C59 C58 C53 178.6(7) . . . . ?
C60 C59 C58 C57 3.0(13) . . . . ?
C60 C59 C64 N4 179.8(6) . . . . ?
C60 C59 C64 C63 1.0(10) . . . . ?
C60 C61 C62 C63 1.3(11) . . . . ?
C11 N3 C41 C42 -13.5(10) . . . . ?
C11 N3 C41 C46 167.6(6) . . . . ?
C11 N3 C52 C51 8.1(10) . . . . ?
C11 N3 C52 C47 -167.5(6) . . . . ?
C11 C12 C13 C18 114.4(7) . . . . ?
C11 C12 C13 C14 -67.6(9) . . . . ?
C11 C12 C4 C5 0.3(10) . . . . ?
C11 C12 C4 C3 178.6(7) . . . . ?
C10 C9 C5 C6 -178.7(6) . . . . ?
C10 C9 C5 C4 1.3(10) . . . . ?
C10 C9 C8 O2 -5.5(10) . . . . ?
C10 C9 C8 N1 175.0(6) . . . . ?
C134 C133 C132 C140 -179.9(6) . . . . ?
C134 C133 C132 C131 2.2(10) . . . . ?
C134 C133 C137 C138 -179.7(7) . . . . ?
C134 C133 C137 C136 1.5(10) . . . . ?
C13 C12 C11 N3 0.3(10) . . . . ?
C13 C12 C11 C10 179.3(6) . . . . ?
C13 C12 C4 C5 -179.5(6) . . . . ?
C13 C12 C4 C3 -1.2(10) . . . . ?
C13 C18 C19 C20 179.1(7) . . . . ?
C68 C76 C77 C82 -72.4(8) . . . . ?
C68 C76 C77 C78 106.4(8) . . . . ?
C68 C76 C75 N7 -178.6(6) . . . . ?
C68 C76 C75 C74 -2.4(10) . . . . ?
C68 C67 C66 C65 0.5(11) . . . . ?
C80 C79 C78 N8 176.4(6) . . . . ?
C80 C79 C78 C77 -2.8(10) . . . . ?
C80 C81 C82 C83 177.7(6) . . . . ?
C80 C81 C82 C77 -3.3(10) . . . . ?
C80 C81 C86 C87 -1.9(10) . . . . ?
C80 C81 C86 C85 -179.5(7) . . . . ?
C8 N1 C7 O1 173.5(7) . . . . ?
C8 N1 C7 C6 -10.3(10) . . . . ?
C8 N1 C25 C26 -92.7(7) . . . . ?
C8 C9 C5 C6 3.0(10) . . . . ?
C8 C9 C5 C4 -177.0(6) . . . . ?
C8 C9 C10 C11 176.9(6) . . . . ?
C18 C17 C16 C15 -1.7(10) . . . . ?
C18 C17 C16 C24 -178.1(6) . . . . ?
C18 C17 C22 C21 1.8(10) . . . . ?
C18 C17 C22 C23 179.6(6) . . . . ?
C18 C13 C14 N4 -179.0(6) . . . . ?
C18 C13 C14 C15 0.4(10) . . . . ?
C18 C19 C20 C21 0.1(11) . . . . ?
C3 C2 C1 C6 1.1(12) . . . . ?
C47 C46 C45 C44 -179.4(7) . . . . ?
C53 N4 C14 C15 114.3(7) . . . . ?
C53 N4 C14 C13 -66.2(9) . . . . ?
C53 N4 C64 C59 1.7(7) . . . . ?
C53 N4 C64 C63 -179.7(6) . . . . ?
C53 C58 C57 C56 0.4(10) . . . . ?
C53 C54 C55 C56 2.9(10) . . . . ?
C25 N1 C7 O1 4.0(10) . . . . ?
C25 N1 C7 C6 -179.8(6) . . . . ?
C25 N1 C8 O2 0.8(10) . . . . ?
C25 N1 C8 C9 -179.6(6) . . . . ?
C25 C26 C27 C28 71.4(9) . . . . ?
C50 C51 C52 N3 -178.1(6) . . . . ?
C50 C51 C52 C47 -2.9(9) . . . . ?
C50 C49 C48 C47 0.2(11) . . . . ?
C2 C3 C4 C12 -179.4(7) . . . . ?
C2 C3 C4 C5 -1.1(11) . . . . ?
C14 N4 C53 C58 -171.9(6) . . . . ?
C14 N4 C53 C54 5.3(11) . . . . ?
C14 N4 C64 C59 171.5(6) . . . . ?
C14 N4 C64 C63 -9.9(10) . . . . ?
C14 C15 C16 C17 2.1(10) . . . . ?
C14 C15 C16 C24 178.5(6) . . . . ?
C14 C13 C18 C17 0.0(9) . . . . ?
C14 C13 C18 C19 179.4(6) . . . . ?
C171 C172 C173 C174 -2.1(11) . . . . ?
C1 C6 C7 O1 -0.9(11) . . . . ?
C1 C6 C7 N1 -177.0(7) . . . . ?
C1 C6 C5 C9 -179.8(7) . . . . ?
C1 C6 C5 C4 0.3(10) . . . . ?
C124 C125 C126 C127 1.5(13) . . . . ?
C64 N4 C53 C58 -2.6(7) . . . . ?
C64 N4 C53 C54 174.6(7) . . . . ?
C64 N4 C14 C15 -53.4(9) . . . . ?
C64 N4 C14 C13 126.0(7) . . . . ?
C64 C59 C58 C53 -1.4(7) . . . . ?
C64 C59 C58 C57 -177.1(7) . . . . ?
C64 C59 C60 C61 0.5(9) . . . . ?
C64 C63 C62 C61 0.3(10) . . . . ?
C69 C70 C65 C66 0.5(11) . . . . ?
C69 C70 C71 O5 177.0(7) . . . . ?
C69 C70 C71 N5 -4.1(10) . . . . ?
C69 C73 C74 C75 -0.8(10) . . . . ?
C69 C73 C72 O6 175.4(7) . . . . ?
C69 C73 C72 N5 -2.9(9) . . . . ?
C69 C68 C67 C66 0.4(10) . . . . ?
C123 C122 C117 N8 4.2(8) . . . . ?
C123 C122 C117 C118 -173.5(6) . . . . ?
C123 C122 C121 C120 174.1(8) . . . . ?
C123 C128 C127 C126 -3.4(11) . . . . ?
C123 C124 C125 C126 -0.5(12) . . . . ?
C46 C41 C42 C43 -1.5(10) . . . . ?
C46 C47 C48 C49 175.5(7) . . . . ?
C119 C118 C117 N8 179.8(7) . . . . ?
C119 C118 C117 C122 -3.0(10) . . . . ?
C67 C68 C69 C70 -0.8(10) . . . . ?
C67 C68 C69 C73 178.9(6) . . . . ?
C162 C163 C164 C165 -166.1(7) . . . . ?
C16 C17 C18 C13 0.7(9) . . . . ?
C16 C17 C18 C19 -178.8(6) . . . . ?
C16 C17 C22 C21 -178.9(7) . . . . ?
C16 C17 C22 C23 -1.1(10) . . . . ?
C16 C15 C14 N4 178.0(6) . . . . ?
C16 C15 C14 C13 -1.5(10) . . . . ?
C88 N6 C87 O8 -179.4(7) . . . . ?
C88 N6 C87 C86 -1.8(10) . . . . ?
C88 N6 C97 C98 -97.2(8) . . . . ?
C87 N6 C88 O7 -177.1(7) . . . . ?
C87 N6 C88 C80 4.3(10) . . . . ?
C87 N6 C97 C98 79.8(8) . . . . ?
C87 C86 C85 C84 -176.4(7) . . . . ?
C97 N6 C88 O7 -0.4(10) . . . . ?
C97 N6 C88 C80 -179.0(6) . . . . ?
C97 N6 C87 O8 3.7(10) . . . . ?
C97 N6 C87 C86 -178.7(6) . . . . ?
C97 C98 C99 C100 176.1(8) . . . . ?
C65 C70 C69 C73 -179.3(7) . . . . ?
C65 C70 C69 C68 0.4(10) . . . . ?
C65 C70 C71 O5 -3.1(11) . . . . ?
C65 C70 C71 N5 175.8(7) . . . . ?
C191 C192 C187 C186 -179.0(6) . . . . ?
C191 C192 C187 C188 2.3(10) . . . . ?
C85 C86 C87 O8 -4.4(11) . . . . ?
C85 C86 C87 N6 178.1(7) . . . . ?
C77 C76 C68 C69 -175.6(6) . . . . ?
C77 C76 C68 C67 -0.5(10) . . . . ?
C77 C76 C75 N7 2.2(10) . . . . ?
C77 C76 C75 C74 178.4(6) . . . . ?
C77 C82 C83 C84 -176.3(7) . . . . ?
C107 C108 C109 C110 -1.3(13) . . . . ?
C4 C12 C11 N3 -179.5(6) . . . . ?
C4 C12 C11 C10 -0.5(10) . . . . ?
C4 C12 C13 C18 -65.8(8) . . . . ?
C4 C12 C13 C14 112.3(8) . . . . ?
C4 C3 C2 C1 0.1(12) . . . . ?
C21 C22 C23 O4 -5.0(11) . . . . ?
C21 C22 C23 N2 176.3(7) . . . . ?
C176 C175 C180 N11 179.0(6) . . . . ?
C176 C175 C180 C179 0.3(10) . . . . ?
C176 C177 C178 C179 1.1(11) . . . . ?
C54 C55 C56 C57 -1.2(11) . . . . ?
C62 C61 C60 C59 -1.6(10) . . . . ?
C62 C63 C64 N4 -179.9(6) . . . . ?
C62 C63 C64 C59 -1.4(10) . . . . ?
C180 N11 C169 C174 2.8(7) . . . . ?
C180 N11 C169 C170 -176.8(6) . . . . ?
C180 N11 C139 C140 -86.6(9) . . . . ?
C180 N11 C139 C138 95.7(8) . . . . ?
C180 C175 C176 C177 -0.6(10) . . . . ?
C180 C179 C178 C177 -1.3(10) . . . . ?
C45 C44 C43 C42 1.6(12) . . . . ?
C33 N2 C24 O3 -1.3(10) . . . . ?
C33 N2 C24 C16 178.6(6) . . . . ?
C33 N2 C23 O4 4.1(10) . . . . ?
C33 N2 C23 C22 -177.2(6) . . . . ?
C33 C34 C35 C36 -176.5(7) . . . . ?
C117 N8 C78 C79 104.8(7) . . . . ?
C117 N8 C78 C77 -76.0(10) . . . . ?
C117 N8 C128 C123 2.6(8) . . . . ?
C117 N8 C128 C127 179.4(7) . . . . ?
C117 C122 C123 C128 -2.5(8) . . . . ?
C117 C122 C123 C124 175.6(8) . . . . ?
C117 C122 C121 C120 -2.2(11) . . . . ?
C117 C118 C119 C120 0.8(10) . . . . ?
C75 N7 C105 C110 163.1(6) . . . . ?
C75 N7 C105 C106 -19.1(11) . . . . ?
C75 N7 C116 C115 14.4(12) . . . . ?
C75 N7 C116 C111 -162.4(7) . . . . ?
C75 C76 C68 C69 5.1(9) . . . . ?
C75 C76 C68 C67 -179.8(7) . . . . ?
C75 C76 C77 C82 106.8(8) . . . . ?
C75 C76 C77 C78 -74.4(9) . . . . ?
C188 C189 C190 C191 -0.4(11) . . . . ?
C72 N5 C71 O5 -176.8(7) . . . . ?
C72 N5 C71 C70 4.3(10) . . . . ?
C72 N5 C89 C90 -97.0(8) . . . . ?
C72 C73 C74 C75 179.6(6) . . . . ?
C72 C73 C69 C70 3.0(10) . . . . ?
C72 C73 C69 C68 -176.7(6) . . . . ?
C43 C44 C45 C46 -1.4(11) . . . . ?
C38 C37 C36 C35 -179.2(7) . . . . ?
C26 C27 C28 C29 168.2(9) . . . . ?
C190 C189 C188 C187 0.5(11) . . . . ?
C127 C128 C123 C122 -177.0(7) . . . . ?
C127 C128 C123 C124 4.5(11) . . . . ?
C57 C58 C53 N4 178.9(6) . . . . ?
C57 C58 C53 C54 1.4(9) . . . . ?
C22 C17 C18 C13 180.0(6) . . . . ?
C22 C17 C18 C19 0.6(9) . . . . ?
C22 C17 C16 C15 179.0(7) . . . . ?
C22 C17 C16 C24 2.6(10) . . . . ?
C22 C21 C20 C19 2.2(11) . . . . ?
C182 C181 C186 C187 -176.7(6) . . . . ?
C182 C181 C186 C185 1.7(10) . . . . ?
C182 C183 C184 C185 -1.2(12) . . . . ?
C37 C38 C39 C40 -176.4(8) . . . . ?
C37 C36 C35 C34 -166.8(7) . . . . ?
C116 N7 C105 C110 1.7(8) . . . . ?
C116 N7 C105 C106 179.6(7) . . . . ?
C116 N7 C75 C76 -76.0(9) . . . . ?
C116 N7 C75 C74 107.5(8) . . . . ?
C116 C115 C114 C113 3.4(12) . . . . ?
C121 C122 C123 C128 -179.2(8) . . . . ?
C121 C122 C123 C124 -1.0(15) . . . . ?
C121 C122 C117 N8 -178.5(6) . . . . ?
C121 C122 C117 C118 3.7(10) . . . . ?
C71 N5 C72 O6 -179.1(7) . . . . ?
C71 N5 C72 C73 -0.8(10) . . . . ?
C71 N5 C89 C90 84.6(9) . . . . ?
C71 C70 C69 C73 0.6(10) . . . . ?
C71 C70 C69 C68 -179.7(6) . . . . ?
C71 C70 C65 C66 -179.4(7) . . . . ?
C108 C107 C106 C105 -1.4(11) . . . . ?
C172 C171 C170 C169 -1.1(10) . . . . ?
C173 C174 C175 C176 4.8(13) . . . . ?
C173 C174 C175 C180 -179.3(7) . . . . ?
C173 C174 C169 N11 177.6(6) . . . . ?
C173 C174 C169 C170 -2.8(9) . . . . ?
C125 C124 C123 C122 179.6(8) . . . . ?
C125 C124 C123 C128 -2.4(11) . . . . ?
C110 C105 C106 C107 0.4(11) . . . . ?
C106 C105 C110 C111 -178.7(7) . . . . ?
C106 C105 C110 C109 0.2(12) . . . . ?
C106 C107 C108 C109 1.9(13) . . . . ?
C115 C116 C111 C110 -175.4(7) . . . . ?
C115 C116 C111 C112 5.0(11) . . . . ?
C115 C114 C113 C112 -0.8(14) . . . . ?
C170 C171 C172 C173 1.2(11) . . . . ?
C98 C99 C100 C101 -70.6(12) . . . . ?
C98 C99 C100 C199 -40.6(17) . . . . ?
C23 N2 C24 O3 178.5(7) . . . . ?
C23 N2 C24 C16 -1.5(10) . . . . ?
C23 N2 C33 C34 93.6(8) . . . . ?
C39 C38 C37 C36 -172.5(7) . . . . ?
C165 C166 C167 C168 -174.6(7) . . . . ?
C20 C21 C22 C17 -3.2(11) . . . . ?
C20 C21 C22 C23 179.0(7) . . . . ?
C89 N5 C72 O6 2.6(10) . . . . ?
C89 N5 C72 C73 -179.1(6) . . . . ?
C89 N5 C71 O5 1.5(10) . . . . ?
C89 N5 C71 C70 -177.5(6) . . . . ?
C48 C47 C46 C41 -179.4(7) . . . . ?
C48 C47 C46 C45 -0.1(13) . . . . ?
C111 C116 C115 C114 -5.5(12) . . . . ?
C111 C110 C109 C108 178.7(9) . . . . ?
C111 C112 C113 C114 0.2(13) . . . . ?
C185 C186 C187 C192 -178.6(7) . . . . ?
C185 C186 C187 C188 -0.3(14) . . . . ?
C109 C110 C111 C116 -179.2(9) . . . . ?
C109 C110 C111 C112 0.3(17) . . . . ?
C166 C165 C164 C163 -55.6(10) . . . . ?
C164 C165 C166 C167 -59.0(9) . . . . ?
C91 C92 C93 C94 -72.2(15) . . . . ?
C135 N9 C136 O10 172.4(9) . . . . ?
C135 N9 C136 C137 -11.6(13) . . . . ?
C135 N9 C153 C154 108.2(10) . . . . ?
C184 C183 C182 C181 2.0(11) . . . . ?
C113 C112 C111 C116 -2.1(12) . . . . ?
C113 C112 C111 C110 178.4(9) . . . . ?
C136 N9 C135 O9 -172.8(10) . . . . ?
C136 N9 C135 C134 8.6(15) . . . . ?
C136 N9 C153 C154 -66.7(12) . . . . ?
C157 C156 C155 C154 175.9(8) . . . . ?
C157 C158 C159 C160 -174.4(9) . . . . ?
C29 C30 C31 C32 173.7(8) . . . . ?
C90 C91 C92 C93 -177.2(11) . . . . ?
C99 C100 C101 C102 -166.7(14) . . . . ?
C99 C100 C199 C200 -76(2) . . . . ?
C194 C195 C196 C197 -177.0(8) . . . . ?
C28 C29 C30 C31 69.5(13) . . . . ?
C156 C157 C158 C159 178.0(8) . . . . ?
C156 C155 C154 C153 173.1(8) . . . . ?
C30 C29 C28 C27 175.1(9) . . . . ?
C100 C101 C102 C103 82(3) . . . . ?
C100 C199 C200 C201 -72(3) . . . . ?
C155 C154 C153 N9 -58.4(12) . . . . ?
C92 C91 C90 C89 179.8(10) . . . . ?
C92 C93 C94 C95 -178.3(14) . . . . ?
C158 C157 C156 C155 -177.5(8) . . . . ?
C196 C195 C194 C193 -69.5(11) . . . . ?
C93 C94 C95 C96 -72(2) . . . . ?
C153 N9 C135 O9 12.7(16) . . . . ?
C153 N9 C135 C134 -165.9(9) . . . . ?
C153 N9 C136 O10 -13.1(13) . . . . ?
C153 N9 C136 C137 162.9(9) . . . . ?
C104 C103 C102 C101 73(3) . . . . ?
C198 C197 C196 C195 -177.9(9) . . . . ?
C199 C200 C201 C202 -178(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
