# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sw_smnd2_auto
_database_code_depnum_ccdc_archive 'CCDC 2391393'
loop_
_audit_author_name
_audit_author_address
'Johannes C. Sigl'
;Ludwig Maximilians Universitaet Muenchen
Germany
;
_audit_update_record             
;
2024-10-16 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
johannes.sigl@cup.lmu.de
Ivan.Huc@cup.lmu.de
Shuhe.Wang@cup.lmu.de
_chemical_name_common            ?
_chemical_name_systematic        AOF-PyridineLinker
_chemical_formula_moiety         'C H Cl3, C99 H92 N16 O18'
_chemical_formula_sum            'C100 H92 Cl3 N16 O18'
_chemical_formula_weight         1912.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C99 H92 N16 O18'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   14.3247(2)
_cell_length_b                   17.1233(2)
_cell_length_c                   23.0646(2)
_cell_angle_alpha                96.8220(10)
_cell_angle_beta                 98.8460(10)
_cell_angle_gamma                108.1960(10)
_cell_volume                     5226.07(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47874
_cell_measurement_temperature    100.01(15)
_cell_measurement_theta_max      74.1760
_cell_measurement_theta_min      3.0800
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.492
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1998
_exptl_crystal_preparation       
'SolidPhaseSynthesis (SPS) and solution phase coupling'
_exptl_crystal_recrystallization_method 
'Liquid-liquid diffusion CHCl3 - MeCN in NMR tube'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            106475
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.541
_diffrn_reflns_theta_min         3.094
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  42.00   0.50    1.00    --   57.59 -95.00-120.00   52
  2  ω     60.00  86.00   0.50    1.00    --   57.59  15.00-120.00   52
  3  ω     27.00  56.00   0.50    1.00    --   57.59 -95.00 -60.00   58
  4  ω     16.00  43.00   0.50    1.00    --   57.59 -95.00  30.00   54
  5  ω     18.00  51.00   0.50    1.00    --   57.59 -95.00  90.00   66
  6  ω    -55.00 -19.00   0.50    1.00    --  -58.57 125.00-150.00   72
  7  ω    -45.00 -19.00   0.50    1.00    --  -58.57 125.00 150.00   52
  8  ω     24.00  80.00   0.50    1.00    --   70.97-125.00-150.00  112
  9  ω   -123.00 -37.00   0.50    1.00    --  -72.73 -15.00 -90.00  172
 10  ω    -96.00 -27.00   0.50    1.00    --  -72.73 125.00  60.00  138
 11  ω   -123.00 -39.00   0.50    1.00    --  -72.73 -15.00   0.00  168
 12  ω    -97.00 -72.00   0.50    1.00    --  -78.00 115.00 -80.33   50
 13  ω    -92.00 -65.00   0.50    1.00    --  -79.50 102.00-109.20   54
 14  ω    -58.00 -33.00   0.50    1.00    --  -79.50 115.00-158.06   50
 15  ω    -97.00 -47.00   0.50    1.00    --  -79.50 118.00 -24.02  100
 16  ω    -96.00 -44.00   0.50    1.00    --  -79.50 114.00 -56.87  104
 17  ω    -97.00 -60.00   0.50    1.00    --  -79.50 115.00 -34.12   74
 18  ω    -97.00 -72.00   0.50    1.00    --  -79.50 115.00-158.06   50
 19  ω     37.00  62.00   0.50    1.00    --   82.00-111.00-180.00   50
 20  ω     39.00  64.00   0.50    1.00    --   82.00 -95.00  30.00   50
 21  ω    100.00 125.00   0.50    1.00    --   82.00  15.00 150.00   50
 22  ω     37.00  62.00   0.50    1.00    --   82.00-111.00  90.00   50
 23  ω     68.00 132.00   0.50    1.00    --   82.00  15.00 120.00  128
 24  ω     64.00 112.00   0.50    1.00    --   82.00  15.00  90.00   96
 25  ω     49.00  75.00   0.50    1.00    --   82.00-111.00 -90.00   52
 26  ω     57.00 132.00   0.50    1.00    --   82.00  15.00-120.00  150
 27  ω     39.00  64.00   0.50    1.00    --   82.00-111.00 -60.00   50
 28  ω     70.00 131.00   0.50    1.00    --   82.00  15.00 -30.00  122
 29  ω     64.00 104.00   0.50    1.00    --   82.00  15.00-150.00   80
 30  ω     87.00 123.00   0.50    1.00    --   82.00  15.00  60.00   72
 31  ω     38.00  64.00   0.50    1.00    --   82.00-111.00-150.00   52
 32  ω     37.00  62.00   0.50    1.00    --   82.00-111.00 120.00   50
 33  ω     74.00 115.00   0.50    1.00    --   82.00  15.00   0.00   82
 34  ω     39.00  64.00   0.50    1.00    --   82.00 -95.00-180.00   50
 35  ω     39.00  90.00   0.50    1.00    --   82.00 -95.00 150.00  102
 36  ω     66.00 102.00   0.50    1.00    --   82.00  15.00 -60.00   72
 37  ω     37.00  62.00   0.50    1.00    --   82.00-111.00-120.00   50
 38  ω     40.00  90.00   0.50    1.00    --   82.00 -95.00-120.00  100
 39  ω    107.00 132.00   0.50    1.00    --   82.00  15.00-180.00   50
 40  ω     48.00  86.00   0.50    1.00    --   82.00 -95.00 -90.00   76
 41  ω     42.00  81.00   0.50    1.00    --   82.00 -95.00-150.00   78
 42  ω     87.00 113.00   0.50    1.00    --   82.00  15.00  30.00   52
 43  ω     71.00  97.00   0.50    1.00    --   82.00  15.00 -90.00   52
 44  ω     42.00  67.00   0.50    1.00    --   82.00 -95.00  90.00   50
 45  ω     37.00  62.00   0.50    1.00    --   82.00-111.00 150.00   50
 46  ω     39.00  64.00   0.50    1.00    --   82.00 -95.00  60.00   50
 47  ω     37.00  81.00   0.50    1.00    --   82.00-132.00-176.65   88
 48  ω     39.00  75.00   0.50    1.00    --   85.25-138.00  50.40   72
 49  ω     99.00 134.00   0.50    1.00    --   85.25  52.00  41.97   70
 50  ω     44.00  93.00   0.50    1.00    --   85.25-102.00  88.06   98
 51  ω     45.00  92.00   0.50    1.00    --   85.25 -95.00-139.24   94
 52  ω     67.00  92.00   0.50    1.00    --   85.25 -96.00 121.11   50
 53  ω     51.00  91.00   0.50    1.00    --   85.25 -92.00 174.77   80
 54  ω     41.00  66.00   0.50    1.00    --   85.25-103.00  11.74   50
 55  ω     41.00  92.00   0.50    1.00    --   85.25-108.00 -10.48  102
 56  ω     42.00  92.00   0.50    1.00    --   85.25-103.00 130.25  100
 57  ω     47.00  88.00   0.50    1.00    --   85.25 -88.00  19.00   82
 58  ω     55.00  80.00   0.50    1.00    --   85.25 -90.00  95.48   50
 59  ω     42.00  97.00   0.50    1.00    --   85.25-115.00 -23.76  110
 60  ω     97.00 135.00   0.50    1.00    --   85.25  41.00-102.09   76
 61  ω     43.00  92.00   0.50    1.00    --   85.25 -95.00 168.86   98
 62  ω     55.00  90.00   0.50    1.00    --   85.25 -93.00  39.96   70
 63  ω     81.00 107.00   0.50    1.00    --   85.25-138.00  50.40   52
 64  ω     48.00  92.00   0.50    1.00    --   85.25 -95.00 -66.42   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0783684000
_diffrn_orient_matrix_UB_12      -0.0451589000
_diffrn_orient_matrix_UB_13      0.0345653000
_diffrn_orient_matrix_UB_21      -0.0042677000
_diffrn_orient_matrix_UB_22      0.0847165000
_diffrn_orient_matrix_UB_23      0.0281444000
_diffrn_orient_matrix_UB_31      -0.0848716000
_diffrn_orient_matrix_UB_32      -0.0067215000
_diffrn_orient_matrix_UB_33      -0.0522643000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17018
_reflns_number_total             20937
_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       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.871
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1305
_refine_ls_number_reflns         20937
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.054
_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)+(0.1576P)²+2.4438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2489
_refine_special_details          'Solvent Masking BYPASS in Olex2/ShelXL'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H24A,H24B,H24C} of C24, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, {H12A,H12B,H12C} of C126, {H92A,H92B,H92C} of C92, {H88A,
  H88B,H88C} of C88, {H71A,H71B,H71C} of C71, {H89A,H89B,H89C} of C89, {H11D,
  H11E,H11F} of C111, {H56A,H56B,H56C} of C56, {H11A,H11B,H11C} of C110, {H55A,
  H55B,H55C} of C55, {H25A,H25B,H25C} of C25, {H55D,H55E,H55F} of C55A, {H56D,
  H56E,H56F} of C56A, {H70A,H70B,H70C} of C70
2. Restrained distances
 Cl4A-C2 = Cl4-C2 = Cl3-C2 = Cl1-C2
 1.767 with sigma of 0.02
3. Others
 Sof(O52A)=Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54A)=Sof(C56A)=
 Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=1-FVAR(1)
 Sof(O52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=
 Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(1)
 Sof(H2B)=Sof(Cl4A)=1-FVAR(2)
 Sof(Cl4)=Sof(H2A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C69(H69), C87(H87), C109(H109), C54(H54), C2(H2A), C2(H2B), C23(H23),
 C54A(H54A)
4.b Secondary CH2 refined with riding coordinates:
 C86(H86A,H86B), C68(H68A,H68B), C41(H41A,H41B), C108(H10A,H10B), C22(H22A,
 H22B), C53(H53A,H53B), C53A(H53C,H53D)
4.c Aromatic/amide H refined with riding coordinates:
 N82(H82), N18(H18), N51(H51), N17(H17), N40(H40), N106(H106), N36(H36),
 C59(H59), C75(H75), C117(H117), C80(H80), C65(H65), C7(H7), C77(H77), C44(H44),
  C63(H63), C76(H76), C11(H11), C64(H64), C135(H135), C10(H10), C122(H122),
 C96(H96), C47(H47), C46(H46), C12(H12), C120(H120), C132(H132), C130(H130),
 C131(H131), C121(H121), C28(H28), C101(H101), C33(H33), C99(H99), C30(H30),
 C100(H100), C29(H29)
4.d Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C92(H92A,H92B,H92C), C126(H12A,H12B,H12C), C88(H88A,H88B,
 H88C), C71(H71A,H71B,H71C), C89(H89A,H89B,H89C), C110(H11A,H11B,H11C),
 C111(H11D,H11E,H11F), C25(H25A,H25B,H25C), C56(H56A,H56B,H56C), C55(H55A,H55B,
 H55C), C24(H24A,H24B,H24C), C56A(H56D,H56E,H56F), C55A(H55D,H55E,H55F)
4.e Idealised tetrahedral OH refined as rotating group:
 O137(H137)
;
_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
Cl1 Cl 0.13699(15) 0.73683(12) 0.10384(8) 0.1492(6) Uani 1 1 d D . . . .
O84 O 0.14107(13) 0.48507(10) 0.40679(7) 0.0451(4) Uani 1 1 d . . . . .
O67 O 0.35261(13) 0.32376(10) 0.44969(7) 0.0424(4) Uani 1 1 d . . . . .
O85 O 0.05267(14) 0.46529(11) 0.72740(7) 0.0481(4) Uani 1 1 d . . . . .
O91 O 0.12022(14) 0.76761(10) 0.72147(8) 0.0492(4) Uani 1 1 d . . . . .
O20 O 0.31888(14) 0.46679(11) 0.64727(8) 0.0505(4) Uani 1 1 d . . . . .
O50 O 0.39995(15) 0.40371(12) 0.25496(8) 0.0534(4) Uani 1 1 d . . . . .
O137 O 0.13293(15) 0.33202(11) 0.37032(8) 0.0513(4) Uani 1 1 d . . . . .
H137 H 0.147837 0.383913 0.380190 0.077 Uiso 1 1 calc R U . . .
O93 O 0.13410(15) 0.78388(11) 0.62774(9) 0.0538(4) Uani 1 1 d . . . . .
O125 O 0.25811(16) 0.71708(11) 0.28656(8) 0.0536(4) Uani 1 1 d . . . . .
O21 O 0.39365(16) 0.90220(12) 0.81656(8) 0.0574(5) Uani 1 1 d . . . . .
O38 O 0.15984(16) 0.46887(12) 0.18294(9) 0.0586(5) Uani 1 1 d . . . . .
Cl4 Cl 0.31305(17) 0.85568(13) 0.19181(10) 0.1007(9) Uani 0.583(5) 1 d D . P A
1
N82 N 0.14081(14) 0.56008(11) 0.49596(8) 0.0384(4) Uani 1 1 d . . . . .
H82 H 0.150747 0.611733 0.512663 0.046 Uiso 1 1 calc R U . . .
Cl3 Cl 0.11904(18) 0.81267(14) 0.21625(11) 0.1790(9) Uani 1 1 d D . . . .
N115 N 0.24101(14) 0.70008(11) 0.46266(8) 0.0386(4) Uani 1 1 d . . . . .
N72 N 0.11553(14) 0.61762(11) 0.60096(8) 0.0381(4) Uani 1 1 d . . . . .
O42 O 0.48579(18) 0.20432(16) 0.04535(9) 0.0669(6) Uani 1 1 d . . . . .
O105 O 0.13391(18) -0.02278(13) 0.13923(9) 0.0644(5) Uani 1 1 d . . . . .
N57 N 0.38003(14) 0.56551(12) 0.52548(9) 0.0410(4) Uani 1 1 d . . . . .
N18 N 0.34999(15) 0.60300(13) 0.63499(9) 0.0429(4) Uani 1 1 d . . . . .
H18 H 0.357741 0.634911 0.607638 0.051 Uiso 1 1 calc R U . . .
O107 O 0.16360(19) -0.09101(14) -0.07481(9) 0.0666(6) Uani 1 1 d . . . . .
O16 O 0.40636(19) 0.96050(12) 0.60562(9) 0.0682(6) Uani 1 1 d . . . . .
N51 N 0.39702(15) 0.37841(13) 0.35042(9) 0.0429(4) Uani 1 1 d . . . . .
H51 H 0.392116 0.338488 0.371741 0.051 Uiso 1 1 calc R U . . .
N5 N 0.36262(14) 0.76417(12) 0.64876(9) 0.0419(4) Uani 1 1 d . . . . .
N17 N 0.33317(16) 0.83002(12) 0.54956(9) 0.0449(4) Uani 1 1 d . . . . .
H17 H 0.303508 0.777736 0.552685 0.054 Uiso 1 1 calc R U . . .
N48 N 0.37648(17) 0.21750(14) 0.31295(9) 0.0492(5) Uani 1 1 d . . . . .
N40 N 0.35137(17) 0.17864(15) 0.09010(9) 0.0526(5) Uani 1 1 d . . . . .
H40 H 0.291732 0.183757 0.087877 0.063 Uiso 1 1 calc R U . . .
N127 N 0.14840(16) 0.26369(13) 0.19382(9) 0.0477(5) Uani 1 1 d . . . . .
N94 N 0.11407(16) 0.10163(13) 0.02981(10) 0.0496(5) Uani 1 1 d . . . . .
N106 N 0.11699(18) 0.10571(14) 0.14709(9) 0.0521(5) Uani 1 1 d . . . . .
H106 H 0.110998 0.144455 0.126360 0.062 Uiso 1 1 calc R U . . .
N36 N 0.21458(18) 0.37875(14) 0.12740(10) 0.0532(5) Uani 1 1 d . . . . .
H36 H 0.220329 0.328871 0.125537 0.064 Uiso 1 1 calc R U . . .
O114 O 0.0337(2) 0.22411(15) 0.01393(13) 0.0815(7) Uani 1 1 d . . . . .
N35 N 0.32360(18) 0.31834(15) 0.06365(9) 0.0530(5) Uani 1 1 d . . . . .
N112 N 0.0777(2) 0.23540(15) -0.02562(11) 0.0584(6) Uani 1 1 d . . . . .
C73 C 0.09973(16) 0.53409(14) 0.58912(10) 0.0388(5) Uani 1 1 d . . . . .
C74 C 0.10968(16) 0.50078(14) 0.53155(10) 0.0379(5) Uani 1 1 d . . . . .
O52 O 0.4302(6) 0.4287(6) -0.0802(3) 0.0658(17) Uani 0.627(9) 1 d . . P B 1
C58 C 0.35332(17) 0.50273(15) 0.55376(10) 0.0402(5) Uani 1 1 d . . . . .
C81 C 0.10592(16) 0.64790(14) 0.65410(10) 0.0394(5) Uani 1 1 d . . . . .
O113 O 0.1107(2) 0.30475(15) -0.04074(11) 0.0793(7) Uani 1 1 d . . . . .
C78 C 0.07487(17) 0.48022(14) 0.63038(10) 0.0399(5) Uani 1 1 d . . . . .
C59 C 0.33966(17) 0.41922(15) 0.53050(10) 0.0411(5) Uani 1 1 d . . . . .
H59 H 0.318152 0.376201 0.552920 0.049 Uiso 1 1 calc R U . . .
C116 C 0.20236(16) 0.63310(14) 0.42048(10) 0.0382(5) Uani 1 1 d . . . . .
C61 C 0.38639(16) 0.46648(14) 0.44045(10) 0.0391(5) Uani 1 1 d . . . . .
C83 C 0.15826(17) 0.55186(14) 0.44042(10) 0.0381(5) Uani 1 1 d . . . . .
C124 C 0.28472(18) 0.77373(14) 0.44548(10) 0.0403(5) Uani 1 1 d . . . . .
C79 C 0.07016(17) 0.51706(15) 0.68794(11) 0.0419(5) Uani 1 1 d . . . . .
C66 C 0.39623(17) 0.54885(14) 0.46922(10) 0.0398(5) Uani 1 1 d . . . . .
C75 C 0.08947(18) 0.41593(14) 0.51527(11) 0.0424(5) Uani 1 1 d . . . . .
H75 H 0.094131 0.393347 0.476588 0.051 Uiso 1 1 calc R U . . .
C60 C 0.35822(17) 0.40137(14) 0.47448(10) 0.0403(5) Uani 1 1 d . . . . .
C19 C 0.33804(18) 0.52103(15) 0.61692(11) 0.0439(5) Uani 1 1 d . . . . .
C90 C 0.12157(17) 0.74041(15) 0.66443(11) 0.0418(5) Uani 1 1 d . . . . .
C62 C 0.40534(17) 0.45775(15) 0.38094(10) 0.0410(5) Uani 1 1 d . . . . .
C117 C 0.20419(18) 0.63307(15) 0.35983(10) 0.0416(5) Uani 1 1 d . . . . .
H117 H 0.176187 0.582589 0.331552 0.050 Uiso 1 1 calc R U . . .
C118 C 0.24714(19) 0.70727(15) 0.34239(10) 0.0426(5) Uani 1 1 d . . . . .
C80 C 0.08345(17) 0.60102(15) 0.69939(10) 0.0418(5) Uani 1 1 d . . . . .
H80 H 0.077606 0.626628 0.736886 0.050 Uiso 1 1 calc R U . . .
C65 C 0.42370(18) 0.61711(15) 0.43970(11) 0.0436(5) Uani 1 1 d . . . . .
H65 H 0.429846 0.671192 0.458988 0.052 Uiso 1 1 calc R U . . .
C14 C 0.36185(17) 0.72885(15) 0.69854(10) 0.0425(5) Uani 1 1 d . . . . .
C119 C 0.28892(19) 0.78208(15) 0.38582(11) 0.0438(5) Uani 1 1 d . . . . .
C6 C 0.37446(17) 0.84444(15) 0.65580(11) 0.0442(5) Uani 1 1 d . . . . .
C13 C 0.35132(17) 0.64208(16) 0.69219(11) 0.0433(5) Uani 1 1 d . . . . .
C49 C 0.39585(18) 0.35760(16) 0.29159(11) 0.0443(5) Uani 1 1 d . . . . .
C8 C 0.38452(19) 0.86030(16) 0.76071(11) 0.0477(6) Uani 1 1 d . . . . .
C128 C 0.13105(19) 0.20779(16) 0.23101(11) 0.0474(6) Uani 1 1 d . . . . .
C123 C 0.33218(19) 0.84599(14) 0.49166(11) 0.0443(5) Uani 1 1 d . . . . .
C7 C 0.38785(19) 0.89595(16) 0.71091(11) 0.0475(6) Uani 1 1 d . . . . .
H7 H 0.398918 0.954019 0.713324 0.057 Uiso 1 1 calc R U . . .
C134 C 0.13791(18) 0.31357(16) 0.31277(11) 0.0467(6) Uani 1 1 d . . . . .
C9 C 0.37017(18) 0.77375(16) 0.75624(11) 0.0462(5) Uani 1 1 d . . . . .
C77 C 0.05557(19) 0.39331(15) 0.61279(11) 0.0448(5) Uani 1 1 d . . . . .
H77 H 0.038339 0.356361 0.640085 0.054 Uiso 1 1 calc R U . . .
C43 C 0.38646(18) 0.26774(16) 0.27226(11) 0.0453(5) Uani 1 1 d . . . . .
C44 C 0.38789(19) 0.24191(16) 0.21314(11) 0.0470(5) Uani 1 1 d . . . . .
H44 H 0.396145 0.280257 0.186186 0.056 Uiso 1 1 calc R U . . .
C63 C 0.4323(2) 0.52672(16) 0.35431(11) 0.0472(5) Uani 1 1 d . . . . .
H63 H 0.445053 0.520531 0.315101 0.057 Uiso 1 1 calc R U . . .
C45 C 0.37698(19) 0.15850(17) 0.19406(11) 0.0487(6) Uani 1 1 d . . . . .
C39 C 0.4107(2) 0.21908(19) 0.05665(10) 0.0550(7) Uani 1 1 d . . . . .
C133 C 0.12681(18) 0.22874(16) 0.29206(11) 0.0467(6) Uani 1 1 d . . . . .
C76 C 0.06182(19) 0.36330(15) 0.55691(11) 0.0463(5) Uani 1 1 d . . . . .
H76 H 0.047102 0.304906 0.545432 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3738(2) 0.88448(15) 0.60152(11) 0.0478(6) Uani 1 1 d . . . . .
C11 C 0.3538(2) 0.64914(18) 0.79761(12) 0.0524(6) Uani 1 1 d . . . . .
H11 H 0.350793 0.621473 0.830977 0.063 Uiso 1 1 calc R U . . .
C37 C 0.1769(2) 0.40340(17) 0.17394(11) 0.0502(6) Uani 1 1 d . . . . .
C129 C 0.1160(2) 0.12223(17) 0.20807(11) 0.0503(6) Uani 1 1 d . . . . .
C64 C 0.44155(19) 0.60615(16) 0.38362(11) 0.0467(5) Uani 1 1 d . . . . .
H64 H 0.460476 0.652802 0.364084 0.056 Uiso 1 1 calc R U . . .
C95 C 0.12860(19) 0.03797(16) 0.05218(11) 0.0473(6) Uani 1 1 d . . . . .
C135 C 0.15157(19) 0.36932(16) 0.27439(11) 0.0470(6) Uani 1 1 d . . . . .
H135 H 0.156557 0.425568 0.287122 0.056 Uiso 1 1 calc R U . . .
C10 C 0.3659(2) 0.73221(18) 0.80573(11) 0.0504(6) Uani 1 1 d . . . . .
H10 H 0.371463 0.761907 0.844310 0.060 Uiso 1 1 calc R U . . .
C122 C 0.3741(2) 0.92299(16) 0.47668(12) 0.0525(6) Uani 1 1 d . . . . .
H122 H 0.402914 0.971411 0.506839 0.063 Uiso 1 1 calc R U . . .
C103 C 0.11493(19) 0.10097(16) -0.02899(12) 0.0486(6) Uani 1 1 d . . . . .
C136 C 0.15813(19) 0.34168(16) 0.21555(11) 0.0478(6) Uani 1 1 d . . . . .
C96 C 0.1460(2) -0.02966(17) 0.02036(12) 0.0509(6) Uani 1 1 d . . . . .
H96 H 0.156324 -0.073330 0.039477 0.061 Uiso 1 1 calc R U . . .
C69 C 0.3219(2) 0.17708(15) 0.44654(12) 0.0503(6) Uani 1 1 d . . . . .
H69 H 0.293926 0.172073 0.403259 0.060 Uiso 1 1 calc R U . . .
C86 C 0.0583(2) 0.50156(17) 0.78832(11) 0.0517(6) Uani 1 1 d . . . . .
H86A H -0.000805 0.519020 0.791069 0.062 Uiso 1 1 calc R U . . .
H86B H 0.119523 0.551386 0.801920 0.062 Uiso 1 1 calc R U . . .
C68 C 0.3132(2) 0.25574(15) 0.47995(12) 0.0474(5) Uani 1 1 d . . . . .
H68A H 0.242023 0.247662 0.481086 0.057 Uiso 1 1 calc R U . . .
H68B H 0.351463 0.268190 0.521472 0.057 Uiso 1 1 calc R U . . .
C70 C 0.4306(2) 0.18195(16) 0.45312(12) 0.0520(6) Uani 1 1 d . . . . .
H70A H 0.468646 0.231774 0.439042 0.078 Uiso 1 1 calc R U . . .
H70B H 0.434357 0.132011 0.429410 0.078 Uiso 1 1 calc R U . . .
H70C H 0.458963 0.185228 0.495159 0.078 Uiso 1 1 calc R U . . .
C41 C 0.3786(2) 0.12669(18) 0.12999(11) 0.0515(6) Uani 1 1 d . . . . .
H41A H 0.446586 0.125770 0.127464 0.062 Uiso 1 1 calc R U . . .
H41B H 0.331049 0.068772 0.117430 0.062 Uiso 1 1 calc R U . . .
C102 C 0.1007(2) 0.16705(16) -0.05773(13) 0.0525(6) Uani 1 1 d . . . . .
C47 C 0.3656(2) 0.13770(17) 0.29377(12) 0.0532(6) Uani 1 1 d . . . . .
H47 H 0.357932 0.100692 0.321656 0.064 Uiso 1 1 calc R U . . .
C34 C 0.3826(2) 0.28963(19) 0.03418(11) 0.0565(7) Uani 1 1 d . . . . .
C46 C 0.3647(2) 0.10595(17) 0.23536(12) 0.0522(6) Uani 1 1 d . . . . .
H46 H 0.355781 0.048521 0.223915 0.063 Uiso 1 1 calc R U . . .
C12 C 0.3456(2) 0.60317(17) 0.74086(11) 0.0494(6) Uani 1 1 d . . . . .
H12 H 0.336143 0.545171 0.736398 0.059 Uiso 1 1 calc R U . . .
C120 C 0.3340(2) 0.86176(17) 0.37189(13) 0.0534(6) Uani 1 1 d . . . . .
H120 H 0.336324 0.867932 0.331688 0.064 Uiso 1 1 calc R U . . .
C132 C 0.1122(2) 0.16747(17) 0.32843(12) 0.0520(6) Uani 1 1 d . . . . .
H132 H 0.110992 0.181947 0.369302 0.062 Uiso 1 1 calc R U . . .
C26 C 0.3041(2) 0.38630(19) 0.04789(11) 0.0558(7) Uani 1 1 d . . . . .
C104 C 0.1262(2) 0.03657(16) 0.11664(12) 0.0523(6) Uani 1 1 d . . . . .
C97 C 0.1478(2) -0.03087(17) -0.03863(12) 0.0540(6) Uani 1 1 d . . . . .
C27 C 0.2456(2) 0.42132(18) 0.08196(12) 0.0558(7) Uani 1 1 d . . . . .
C130 C 0.1010(2) 0.06364(17) 0.24409(12) 0.0569(7) Uani 1 1 d . . . . .
H130 H 0.091488 0.007211 0.228411 0.068 Uiso 1 1 calc R U . . .
C98 C 0.1317(2) 0.03574(18) -0.06608(13) 0.0545(6) Uani 1 1 d . . . . .
C92 C 0.1368(2) 0.85562(16) 0.73767(14) 0.0559(7) Uani 1 1 d . . . . .
H92A H 0.078459 0.868162 0.718482 0.084 Uiso 1 1 calc R U . . .
H92B H 0.196703 0.887986 0.724478 0.084 Uiso 1 1 calc R U . . .
H92C H 0.146336 0.870464 0.781059 0.084 Uiso 1 1 calc R U . . .
C131 C 0.0998(2) 0.08701(18) 0.30478(12) 0.0562(7) Uani 1 1 d . . . . .
H131 H 0.090047 0.045890 0.329619 0.067 Uiso 1 1 calc R U . . .
C87 C 0.0609(2) 0.43649(19) 0.82707(13) 0.0589(7) Uani 1 1 d . . . . .
H87 H 0.002861 0.384362 0.809416 0.071 Uiso 1 1 calc R U . . .
C121 C 0.3741(2) 0.92951(17) 0.41643(13) 0.0576(7) Uani 1 1 d . . . . .
H121 H 0.403012 0.982946 0.406544 0.069 Uiso 1 1 calc R U . . .
C126 C 0.2267(3) 0.64196(19) 0.24272(12) 0.0633(8) Uani 1 1 d . . . . .
H12A H 0.238861 0.656360 0.204037 0.095 Uiso 1 1 calc R U . . .
H12B H 0.154980 0.612328 0.239437 0.095 Uiso 1 1 calc R U . . .
H12C H 0.264913 0.606015 0.254826 0.095 Uiso 1 1 calc R U . . .
C28 C 0.2247(3) 0.4903(2) 0.06855(14) 0.0668(8) Uani 1 1 d . . . . .
H28 H 0.186368 0.513402 0.091103 0.080 Uiso 1 1 calc R U . . .
C31 C 0.3388(3) 0.4254(2) 0.00064(12) 0.0633(8) Uani 1 1 d . . . . .
C109 C 0.1971(3) -0.2194(2) -0.09570(14) 0.0646(8) Uani 1 1 d . . . . .
H109 H 0.240967 -0.191579 -0.122297 0.078 Uiso 1 1 calc R U . . .
C108 C 0.1938(3) -0.15328(19) -0.04690(13) 0.0601(7) Uani 1 1 d . . . . .
H10A H 0.145167 -0.178915 -0.022567 0.072 Uiso 1 1 calc R U . . .
H10B H 0.260724 -0.126961 -0.020456 0.072 Uiso 1 1 calc R U . . .
C101 C 0.1044(2) 0.1691(2) -0.11644(14) 0.0616(7) Uani 1 1 d . . . . .
H101 H 0.096180 0.214899 -0.133521 0.074 Uiso 1 1 calc R U . . .
C32 C 0.3987(3) 0.3886(2) -0.03126(12) 0.0669(8) Uani 1 1 d . . . . .
C33 C 0.4209(3) 0.3223(2) -0.01337(12) 0.0629(8) Uani 1 1 d . . . . .
H33 H 0.461999 0.298586 -0.032950 0.076 Uiso 1 1 calc R U . . .
C22 C 0.4095(3) 0.98985(19) 0.82227(13) 0.0654(8) Uani 1 1 d . . . . .
H22A H 0.355321 0.999119 0.794771 0.079 Uiso 1 1 calc R U . . .
H22B H 0.474244 1.018791 0.811463 0.079 Uiso 1 1 calc R U . . .
C99 C 0.1329(3) 0.0388(2) -0.12706(14) 0.0701(9) Uani 1 1 d . . . . .
H99 H 0.142832 -0.005705 -0.151234 0.084 Uiso 1 1 calc R U . . .
C88 C 0.1570(3) 0.4161(2) 0.82904(15) 0.0700(8) Uani 1 1 d . . . . .
H88A H 0.214596 0.465905 0.848121 0.105 Uiso 1 1 calc R U . . .
H88B H 0.163540 0.398185 0.788340 0.105 Uiso 1 1 calc R U . . .
H88C H 0.155051 0.371133 0.851923 0.105 Uiso 1 1 calc R U . . .
C71 C 0.2592(3) 0.10109(18) 0.46839(17) 0.0705(8) Uani 1 1 d . . . . .
H71A H 0.284384 0.105476 0.511056 0.106 Uiso 1 1 calc R U . . .
H71B H 0.263863 0.050295 0.446384 0.106 Uiso 1 1 calc R U . . .
H71C H 0.189034 0.098613 0.461794 0.106 Uiso 1 1 calc R U . . .
C30 C 0.3165(3) 0.4961(2) -0.01234(14) 0.0742(9) Uani 1 1 d . . . . .
H30 H 0.339937 0.522478 -0.043837 0.089 Uiso 1 1 calc R U . . .
C89 C 0.0484(3) 0.4686(2) 0.88895(15) 0.0734(9) Uani 1 1 d . . . . .
H89A H 0.047482 0.426267 0.914142 0.110 Uiso 1 1 calc R U . . .
H89B H -0.014840 0.480219 0.885654 0.110 Uiso 1 1 calc R U . . .
H89C H 0.104483 0.520023 0.906804 0.110 Uiso 1 1 calc R U . . .
C100 C 0.1205(3) 0.1033(2) -0.15154(15) 0.0756(9) Uani 1 1 d . . . . .
H100 H 0.122470 0.104475 -0.192422 0.091 Uiso 1 1 calc R U . . .
C110 C 0.0922(3) -0.2665(2) -0.13273(15) 0.0776(10) Uani 1 1 d . . . . .
H11A H 0.049324 -0.295905 -0.107393 0.116 Uiso 1 1 calc R U . . .
H11B H 0.096034 -0.306942 -0.165299 0.116 Uiso 1 1 calc R U . . .
H11C H 0.063830 -0.226762 -0.149335 0.116 Uiso 1 1 calc R U . . .
C29 C 0.2599(3) 0.5271(2) 0.02132(15) 0.0783(10) Uani 1 1 d . . . . .
H29 H 0.244279 0.574797 0.012244 0.094 Uiso 1 1 calc R U . . .
C111 C 0.2441(3) -0.2769(2) -0.06557(17) 0.0759(9) Uani 1 1 d . . . . .
H11D H 0.314166 -0.245390 -0.046583 0.114 Uiso 1 1 calc R U . . .
H11E H 0.241420 -0.323622 -0.095506 0.114 Uiso 1 1 calc R U . . .
H11F H 0.206891 -0.298413 -0.035306 0.114 Uiso 1 1 calc R U . . .
C53 C 0.4882(6) 0.3885(6) -0.1111(3) 0.0562(16) Uani 0.627(9) 1 d . . P B 1
H53A H 0.449651 0.328683 -0.126409 0.067 Uiso 0.627(9) 1 calc R U P B 1
H53B H 0.551718 0.393368 -0.084488 0.067 Uiso 0.627(9) 1 calc R U P B 1
C25 C 0.4166(6) 1.1168(3) 0.88824(19) 0.129(2) Uani 1 1 d . . . . .
H25A H 0.486218 1.151882 0.890569 0.194 Uiso 1 1 calc R U . . .
H25B H 0.393241 1.134798 0.923589 0.194 Uiso 1 1 calc R U . . .
H25C H 0.374137 1.122034 0.852355 0.194 Uiso 1 1 calc R U . . .
C56 C 0.5752(4) 0.4028(4) -0.1962(2) 0.0637(16) Uani 0.627(9) 1 d . . P B 1
H56A H 0.636480 0.407055 -0.168458 0.096 Uiso 0.627(9) 1 calc R U P B 1
H56B H 0.592991 0.435434 -0.227452 0.096 Uiso 0.627(9) 1 calc R U P B 1
H56C H 0.539150 0.344148 -0.214328 0.096 Uiso 0.627(9) 1 calc R U P B 1
C54 C 0.5085(5) 0.4366(4) -0.1625(2) 0.0600(16) Uani 0.627(9) 1 d . . P B 1
H54 H 0.544748 0.497112 -0.145590 0.072 Uiso 0.627(9) 1 calc R U P B 1
C55 C 0.4100(6) 0.4276(8) -0.2053(4) 0.103(3) Uani 0.627(9) 1 d . . P B 1
H55A H 0.375352 0.368705 -0.223254 0.154 Uiso 0.627(9) 1 calc R U P B 1
H55B H 0.425407 0.460459 -0.236762 0.154 Uiso 0.627(9) 1 calc R U P B 1
H55C H 0.366731 0.447993 -0.182999 0.154 Uiso 0.627(9) 1 calc R U P B 1
C2 C 0.1926(6) 0.8309(4) 0.1626(5) 0.231(6) Uani 1 1 d D . . . .
H2A H 0.183259 0.879367 0.145186 0.277 Uiso 0.583(5) 1 calc R U P A 1
H2B H 0.154948 0.863665 0.142250 0.277 Uiso 0.417(5) 1 calc R U P A 2
C23 C 0.4106(6) 1.0249(3) 0.88544(18) 0.126(2) Uani 1 1 d . . . . .
H23 H 0.344924 0.993519 0.895078 0.151 Uiso 1 1 calc R U . . .
C24 C 0.4885(9) 1.0160(4) 0.9285(2) 0.223(5) Uani 1 1 d . . . . .
H24A H 0.544269 1.013262 0.909437 0.268 Uiso 1 1 calc R U . . .
H24B H 0.462115 0.964585 0.944243 0.268 Uiso 1 1 calc R U . . .
H24C H 0.512247 1.064055 0.961161 0.268 Uiso 1 1 calc R U . . .
O52A O 0.4135(16) 0.4148(10) -0.0738(7) 0.107(7) Uani 0.373(9) 1 d . . P B 2
C53A C 0.4445(19) 0.3742(16) -0.1241(8) 0.111(8) Uani 0.373(9) 1 d . . P B 2
H53C H 0.516661 0.381990 -0.111971 0.133 Uiso 0.373(9) 1 calc R U P B 2
H53D H 0.407231 0.313483 -0.130933 0.133 Uiso 0.373(9) 1 calc R U P B 2
C54A C 0.4301(12) 0.4025(8) -0.1789(6) 0.082(3) Uani 0.373(9) 1 d . . P B 2
H54A H 0.356507 0.390806 -0.192056 0.098 Uiso 0.373(9) 1 calc R U P B 2
C56A C 0.4630(17) 0.3512(14) -0.2262(7) 0.151(8) Uani 0.373(9) 1 d . . P B 2
H56D H 0.530818 0.351542 -0.210773 0.227 Uiso 0.373(9) 1 calc R U P B 2
H56E H 0.462716 0.375895 -0.262457 0.227 Uiso 0.373(9) 1 calc R U P B 2
H56F H 0.416376 0.293554 -0.235616 0.227 Uiso 0.373(9) 1 calc R U P B 2
C55A C 0.4752(16) 0.4852(12) -0.1702(8) 0.121(6) Uani 0.373(9) 1 d . . P B 2
H55D H 0.543724 0.499998 -0.147252 0.181 Uiso 0.373(9) 1 calc R U P B 2
H55E H 0.437567 0.512840 -0.148195 0.181 Uiso 0.373(9) 1 calc R U P B 2
H55F H 0.477483 0.503337 -0.208856 0.181 Uiso 0.373(9) 1 calc R U P B 2
Cl4A Cl 0.3056(4) 0.8722(3) 0.1295(4) 0.218(5) Uani 0.417(5) 1 d D . 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
Cl1 C2 1.849(9) . ?
O84 C83 1.235(3) . ?
O67 C60 1.356(3) . ?
O67 C68 1.437(3) . ?
O85 C79 1.342(3) . ?
O85 C86 1.447(3) . ?
O91 C90 1.348(3) . ?
O91 C92 1.443(3) . ?
O20 C19 1.217(3) . ?
O50 C49 1.219(3) . ?
O137 C134 1.345(3) . ?
O93 C90 1.190(3) . ?
O125 C118 1.345(3) . ?
O125 C126 1.438(3) . ?
O21 C8 1.364(3) . ?
O21 C22 1.433(4) . ?
O38 C37 1.221(3) . ?
Cl4 C2 1.651(9) . ?
N82 C74 1.390(3) . ?
N82 C83 1.342(3) . ?
Cl3 C2 1.739(8) . ?
N115 C116 1.319(3) . ?
N115 C124 1.357(3) . ?
N72 C73 1.363(3) . ?
N72 C81 1.317(3) . ?
O42 C39 1.236(3) . ?
O105 C104 1.223(3) . ?
N57 C58 1.309(3) . ?
N57 C66 1.366(3) . ?
N18 C19 1.365(3) . ?
N18 C13 1.401(3) . ?
O107 C97 1.344(3) . ?
O107 C108 1.450(4) . ?
O16 C15 1.224(3) . ?
N51 C62 1.415(3) . ?
N51 C49 1.357(3) . ?
N5 C14 1.360(3) . ?
N5 C6 1.318(3) . ?
N17 C123 1.393(3) . ?
N17 C15 1.351(3) . ?
N48 C43 1.341(4) . ?
N48 C47 1.337(3) . ?
N40 C39 1.326(4) . ?
N40 C41 1.446(4) . ?
N127 C128 1.351(4) . ?
N127 C136 1.326(3) . ?
N94 C95 1.319(3) . ?
N94 C103 1.357(4) . ?
N106 C129 1.405(3) . ?
N106 C104 1.357(3) . ?
N36 C37 1.354(3) . ?
N36 C27 1.396(4) . ?
O114 N112 1.187(4) . ?
N35 C34 1.332(3) . ?
N35 C26 1.355(4) . ?
N112 O113 1.247(3) . ?
N112 C102 1.462(3) . ?
C73 C74 1.428(3) . ?
C73 C78 1.411(3) . ?
C74 C75 1.382(3) . ?
O52 C32 1.448(9) . ?
O52 C53 1.448(13) . ?
C58 C59 1.408(3) . ?
C58 C19 1.517(3) . ?
C81 C90 1.513(3) . ?
C81 C80 1.407(3) . ?
C78 C79 1.421(3) . ?
C78 C77 1.421(3) . ?
C59 C60 1.377(3) . ?
C116 C83 1.496(3) . ?
C116 C117 1.403(3) . ?
C61 C66 1.440(3) . ?
C61 C60 1.430(3) . ?
C61 C62 1.439(3) . ?
C124 C119 1.409(3) . ?
C124 C123 1.438(3) . ?
C79 C80 1.377(3) . ?
C66 C65 1.403(4) . ?
C75 C76 1.411(4) . ?
C62 C63 1.372(4) . ?
C117 C118 1.365(4) . ?
C118 C119 1.426(3) . ?
C65 C64 1.359(4) . ?
C14 C13 1.433(3) . ?
C14 C9 1.424(3) . ?
C119 C120 1.414(4) . ?
C6 C7 1.408(3) . ?
C6 C15 1.497(4) . ?
C13 C12 1.372(4) . ?
C49 C43 1.508(3) . ?
C8 C7 1.364(4) . ?
C8 C9 1.420(4) . ?
C128 C133 1.427(3) . ?
C128 C129 1.434(3) . ?
C123 C122 1.377(4) . ?
C134 C133 1.425(3) . ?
C134 C135 1.368(4) . ?
C9 C10 1.414(4) . ?
C77 C76 1.356(3) . ?
C43 C44 1.388(3) . ?
C44 C45 1.396(3) . ?
C63 C64 1.402(3) . ?
C45 C41 1.519(3) . ?
C45 C46 1.380(4) . ?
C39 C34 1.510(4) . ?
C133 C132 1.405(4) . ?
C11 C10 1.364(4) . ?
C11 C12 1.413(3) . ?
C37 C136 1.501(4) . ?
C129 C130 1.364(4) . ?
C95 C96 1.406(3) . ?
C95 C104 1.495(4) . ?
C135 C136 1.410(3) . ?
C122 C121 1.407(4) . ?
C103 C102 1.429(4) . ?
C103 C98 1.428(3) . ?
C96 C97 1.363(4) . ?
C69 C68 1.521(3) . ?
C69 C70 1.515(4) . ?
C69 C71 1.523(4) . ?
C86 C87 1.515(4) . ?
C102 C101 1.367(4) . ?
C47 C46 1.388(4) . ?
C34 C33 1.399(4) . ?
C120 C121 1.360(4) . ?
C132 C131 1.366(4) . ?
C26 C27 1.444(4) . ?
C26 C31 1.419(4) . ?
C97 C98 1.430(4) . ?
C27 C28 1.363(4) . ?
C130 C131 1.414(4) . ?
C98 C99 1.416(4) . ?
C87 C88 1.518(4) . ?
C87 C89 1.525(4) . ?
C28 C29 1.404(5) . ?
C31 C32 1.448(4) . ?
C31 C30 1.399(5) . ?
C109 C108 1.516(4) . ?
C109 C110 1.523(5) . ?
C109 C111 1.528(5) . ?
C101 C100 1.406(4) . ?
C32 C33 1.363(5) . ?
C32 O52A 1.147(17) . ?
C22 C23 1.504(4) . ?
C99 C100 1.347(5) . ?
C30 C29 1.380(5) . ?
C53 C54 1.535(10) . ?
C25 C23 1.542(5) . ?
C56 C54 1.523(6) . ?
C54 C55 1.546(10) . ?
C2 Cl4A 1.869(10) . ?
C23 C24 1.433(9) . ?
O52A C53A 1.48(2) . ?
C53A C54A 1.41(2) . ?
C54A C56A 1.541(17) . ?
C54A C55A 1.34(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C60 O67 C68 118.19(18) . . ?
C79 O85 C86 117.72(19) . . ?
C90 O91 C92 116.3(2) . . ?
C118 O125 C126 116.4(2) . . ?
C8 O21 C22 116.6(2) . . ?
C83 N82 C74 130.87(19) . . ?
C116 N115 C124 117.0(2) . . ?
C81 N72 C73 116.7(2) . . ?
C58 N57 C66 117.59(19) . . ?
C19 N18 C13 127.3(2) . . ?
C97 O107 C108 116.8(2) . . ?
C49 N51 C62 126.6(2) . . ?
C6 N5 C14 117.1(2) . . ?
C15 N17 C123 128.3(2) . . ?
C47 N48 C43 116.5(2) . . ?
C39 N40 C41 124.1(2) . . ?
C136 N127 C128 117.1(2) . . ?
C95 N94 C103 117.0(2) . . ?
C104 N106 C129 127.1(2) . . ?
C37 N36 C27 129.1(2) . . ?
C34 N35 C26 117.0(3) . . ?
O114 N112 O113 123.6(3) . . ?
O114 N112 C102 120.3(3) . . ?
O113 N112 C102 116.0(3) . . ?
N72 C73 C74 117.1(2) . . ?
N72 C73 C78 123.7(2) . . ?
C78 C73 C74 119.3(2) . . ?
N82 C74 C73 114.48(19) . . ?
C75 C74 N82 125.3(2) . . ?
C75 C74 C73 120.2(2) . . ?
C53 O52 C32 112.0(7) . . ?
N57 C58 C59 125.0(2) . . ?
N57 C58 C19 117.9(2) . . ?
C59 C58 C19 117.1(2) . . ?
N72 C81 C90 114.7(2) . . ?
N72 C81 C80 124.9(2) . . ?
C80 C81 C90 120.4(2) . . ?
C73 C78 C79 117.1(2) . . ?
C73 C78 C77 119.3(2) . . ?
C77 C78 C79 123.6(2) . . ?
C60 C59 C58 118.4(2) . . ?
N115 C116 C83 116.4(2) . . ?
N115 C116 C117 124.6(2) . . ?
C117 C116 C83 118.97(19) . . ?
C60 C61 C66 115.9(2) . . ?
C60 C61 C62 126.7(2) . . ?
C62 C61 C66 117.4(2) . . ?
O84 C83 N82 125.7(2) . . ?
O84 C83 C116 120.3(2) . . ?
N82 C83 C116 114.00(18) . . ?
N115 C124 C119 123.7(2) . . ?
N115 C124 C123 117.2(2) . . ?
C119 C124 C123 119.0(2) . . ?
O85 C79 C78 115.8(2) . . ?
O85 C79 C80 125.0(2) . . ?
C80 C79 C78 119.2(2) . . ?
N57 C66 C61 123.2(2) . . ?
N57 C66 C65 116.4(2) . . ?
C65 C66 C61 120.5(2) . . ?
C74 C75 C76 119.1(2) . . ?
O67 C60 C59 122.7(2) . . ?
O67 C60 C61 117.4(2) . . ?
C59 C60 C61 119.9(2) . . ?
O20 C19 N18 125.3(2) . . ?
O20 C19 C58 121.8(2) . . ?
N18 C19 C58 112.9(2) . . ?
O91 C90 C81 110.6(2) . . ?
O93 C90 O91 124.2(2) . . ?
O93 C90 C81 125.2(2) . . ?
N51 C62 C61 120.0(2) . . ?
C63 C62 N51 120.3(2) . . ?
C63 C62 C61 119.7(2) . . ?
C118 C117 C116 118.5(2) . . ?
O125 C118 C117 125.5(2) . . ?
O125 C118 C119 114.8(2) . . ?
C117 C118 C119 119.6(2) . . ?
C79 C80 C81 118.3(2) . . ?
C64 C65 C66 120.3(2) . . ?
N5 C14 C13 118.1(2) . . ?
N5 C14 C9 123.2(2) . . ?
C9 C14 C13 118.8(2) . . ?
C124 C119 C118 116.6(2) . . ?
C124 C119 C120 119.8(2) . . ?
C120 C119 C118 123.6(2) . . ?
N5 C6 C7 124.8(2) . . ?
N5 C6 C15 118.1(2) . . ?
C7 C6 C15 117.1(2) . . ?
N18 C13 C14 115.8(2) . . ?
C12 C13 N18 124.3(2) . . ?
C12 C13 C14 119.9(2) . . ?
O50 C49 N51 126.2(2) . . ?
O50 C49 C43 119.7(2) . . ?
N51 C49 C43 114.1(2) . . ?
O21 C8 C7 124.5(2) . . ?
O21 C8 C9 115.6(2) . . ?
C7 C8 C9 119.9(2) . . ?
N127 C128 C133 123.9(2) . . ?
N127 C128 C129 118.4(2) . . ?
C133 C128 C129 117.7(3) . . ?
N17 C123 C124 114.9(2) . . ?
C122 C123 N17 125.4(2) . . ?
C122 C123 C124 119.7(2) . . ?
C8 C7 C6 118.3(2) . . ?
O137 C134 C133 115.5(2) . . ?
O137 C134 C135 124.9(2) . . ?
C135 C134 C133 119.7(2) . . ?
C8 C9 C14 116.7(2) . . ?
C10 C9 C14 120.0(2) . . ?
C10 C9 C8 123.3(2) . . ?
C76 C77 C78 119.8(2) . . ?
N48 C43 C49 118.2(2) . . ?
N48 C43 C44 124.0(2) . . ?
C44 C43 C49 117.8(2) . . ?
C43 C44 C45 118.7(3) . . ?
C62 C63 C64 121.5(2) . . ?
C44 C45 C41 121.1(3) . . ?
C46 C45 C44 117.8(2) . . ?
C46 C45 C41 121.2(2) . . ?
O42 C39 N40 124.8(3) . . ?
O42 C39 C34 120.6(3) . . ?
N40 C39 C34 114.6(2) . . ?
C134 C133 C128 116.3(2) . . ?
C132 C133 C128 120.4(2) . . ?
C132 C133 C134 123.3(2) . . ?
C77 C76 C75 122.2(2) . . ?
O16 C15 N17 124.5(3) . . ?
O16 C15 C6 121.2(2) . . ?
N17 C15 C6 114.3(2) . . ?
C10 C11 C12 121.7(3) . . ?
O38 C37 N36 125.2(3) . . ?
O38 C37 C136 121.7(2) . . ?
N36 C37 C136 113.1(2) . . ?
N106 C129 C128 114.5(2) . . ?
C130 C129 N106 124.7(2) . . ?
C130 C129 C128 120.8(2) . . ?
C65 C64 C63 120.7(2) . . ?
N94 C95 C96 125.4(3) . . ?
N94 C95 C104 118.0(2) . . ?
C96 C95 C104 116.6(2) . . ?
C134 C135 C136 118.7(2) . . ?
C11 C10 C9 119.5(2) . . ?
C123 C122 C121 119.6(2) . . ?
N94 C103 C102 121.7(2) . . ?
N94 C103 C98 122.9(3) . . ?
C98 C103 C102 115.4(3) . . ?
N127 C136 C37 116.9(2) . . ?
N127 C136 C135 124.2(3) . . ?
C135 C136 C37 118.9(2) . . ?
C97 C96 C95 118.2(3) . . ?
C70 C69 C68 111.1(2) . . ?
C70 C69 C71 111.8(2) . . ?
C71 C69 C68 109.4(2) . . ?
O85 C86 C87 108.3(2) . . ?
O67 C68 C69 108.5(2) . . ?
N40 C41 C45 111.5(2) . . ?
C103 C102 N112 120.9(3) . . ?
C101 C102 N112 116.3(3) . . ?
C101 C102 C103 122.7(2) . . ?
N48 C47 C46 123.6(3) . . ?
N35 C34 C39 115.7(3) . . ?
N35 C34 C33 124.4(3) . . ?
C33 C34 C39 119.9(2) . . ?
C45 C46 C47 119.5(2) . . ?
C13 C12 C11 120.2(2) . . ?
C121 C120 C119 119.6(3) . . ?
C131 C132 C133 119.7(2) . . ?
N35 C26 C27 117.6(3) . . ?
N35 C26 C31 123.9(3) . . ?
C31 C26 C27 118.4(3) . . ?
O105 C104 N106 123.9(3) . . ?
O105 C104 C95 121.1(2) . . ?
N106 C104 C95 115.0(2) . . ?
O107 C97 C96 125.1(3) . . ?
O107 C97 C98 115.4(2) . . ?
C96 C97 C98 119.4(2) . . ?
N36 C27 C26 114.4(2) . . ?
C28 C27 N36 125.4(3) . . ?
C28 C27 C26 120.2(3) . . ?
C129 C130 C131 119.9(2) . . ?
C103 C98 C97 117.0(3) . . ?
C99 C98 C103 120.4(3) . . ?
C99 C98 C97 122.5(2) . . ?
C132 C131 C130 121.4(3) . . ?
C86 C87 C88 110.8(3) . . ?
C86 C87 C89 108.5(2) . . ?
C88 C87 C89 112.2(3) . . ?
C120 C121 C122 122.1(3) . . ?
C27 C28 C29 119.8(3) . . ?
C26 C31 C32 116.1(3) . . ?
C30 C31 C26 120.5(3) . . ?
C30 C31 C32 123.5(3) . . ?
C108 C109 C110 110.4(3) . . ?
C108 C109 C111 107.3(3) . . ?
C110 C109 C111 112.5(3) . . ?
O107 C108 C109 108.2(2) . . ?
C102 C101 C100 120.1(3) . . ?
C31 C32 O52 114.4(4) . . ?
C33 C32 O52 126.3(4) . . ?
C33 C32 C31 119.3(3) . . ?
O52A C32 C31 113.5(8) . . ?
O52A C32 C33 126.7(7) . . ?
C32 C33 C34 119.2(3) . . ?
O21 C22 C23 109.7(3) . . ?
C100 C99 C98 121.5(3) . . ?
C29 C30 C31 119.0(3) . . ?
C99 C100 C101 119.8(3) . . ?
C30 C29 C28 122.2(3) . . ?
O52 C53 C54 103.7(7) . . ?
C53 C54 C55 111.5(6) . . ?
C56 C54 C53 108.3(5) . . ?
C56 C54 C55 110.0(5) . . ?
Cl1 C2 Cl4A 93.2(4) . . ?
Cl4 C2 Cl1 116.4(3) . . ?
Cl4 C2 Cl3 111.8(6) . . ?
Cl3 C2 Cl1 104.8(4) . . ?
Cl3 C2 Cl4A 159.4(7) . . ?
C22 C23 C25 108.1(3) . . ?
C24 C23 C22 113.7(5) . . ?
C24 C23 C25 112.1(5) . . ?
C32 O52A C53A 125.8(15) . . ?
C54A C53A O52A 116.7(15) . . ?
C53A C54A C56A 109.2(14) . . ?
C55A C54A C53A 109.3(16) . . ?
C55A C54A C56A 115.6(14) . . ?

_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 0.000 0.000 0.500 863.4 261.7 ?
2 0.000 0.500 0.000 50.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'nylon loop, immersion oil'
_olex2_submission_original_sample_id SW_SMND_AOF-Plink
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.712
_oxdiff_exptl_absorpt_empirical_full_min 0.351
####################################################################### 
# 
# 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_sw_emnd_auto
_database_code_depnum_ccdc_archive 'CCDC 2391429'
loop_
_audit_author_name
_audit_author_address
'Johannes Claudio Sigl'
;Ludwig Maximilians Universitaet Muenchen
Germany
;
_audit_update_record             
;
2024-10-29 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_sw_emnd_auto        
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.92 eA-3
RESPONSE: Disorder of the sidechain adjacent to O00A prevents chemically reasonable modelling and was therefore deleted
;
_vrf_PLAT971_sw_emnd_auto        
;
PROBLEM: Check Calcd Resid. Dens.  1.25Ang From O00A            2.89 eA-3
RESPONSE: Disorder of the sidechain adjacent to O00A prevents chemically reasonable modelling and was therefore deleted
;
# Added during the CSD deposition process: Tuesday 29 October 2024 11:05 AM
# end Validation Reply Form

_audit_creation_date             2024-10-29
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
johannes.sigl@cup.lmu.de
Shuhe.Wang@cup.lmu.de
_chemical_name_common            ?
_chemical_name_systematic        AOF-isoQuinolineLinker
_chemical_formula_moiety         
'C97.57 H82.564 N16 O17.952, C H2 Cl2, 3(C2 H3 N)'
_chemical_formula_sum            'C104.52 H93.44 Cl2 N19 O17.94'
_chemical_formula_weight         1973.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C102 H92 N16 O18'
_chemical_oxdiff_usercomment     '400um big yellow block DCM MeCN'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   13.16060(10)
_cell_length_b                   17.3713(2)
_cell_length_c                   24.3400(2)
_cell_angle_alpha                95.6610(10)
_cell_angle_beta                 93.9890(10)
_cell_angle_gamma                105.3540(10)
_cell_volume                     5313.14(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    56376
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.8780
_cell_measurement_theta_min      3.3840
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2062
_exptl_crystal_preparation       
'SolidPhaseSynthesis (SPS) and solution phase coupling'
_exptl_crystal_recrystallization_method 
'Liquid-liquid diffusion CHCl3 - MeCN in NMR tube'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            113760
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.622
_diffrn_reflns_theta_min         3.408
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     95.00 123.00   0.50    0.10    --   82.00  15.00-150.00   56
  2  ω    100.00 132.00   0.50    0.10    --   85.25  50.00-115.09   64
  3  ω     99.00 135.00   0.50    0.10    --   85.25  42.00  13.15   72
  4  ω     88.00 132.00   0.50    0.10    --   82.00  15.00  90.00   88
  5  ω     93.00 131.00   0.50    0.10    --   82.00  15.00 150.00   76
  6  ω     73.00 115.00   0.50    0.10    --   82.00  15.00  60.00   84
  7  ω     66.00  92.00   0.50    0.10    --   82.00  15.00 -30.00   52
  8  ω     79.00 118.00   0.50    0.10    --   82.00  15.00 -90.00   78
  9  ω    100.00 132.00   0.50    0.10    --   82.00  15.00-120.00   64
 10  ω     64.00 132.00   0.50    0.10    --   82.00  15.00-180.00  136
 11  ω    107.00 132.00   0.50    0.10    --   82.00  15.00 -30.00   50
 12  ω     80.00 106.00   0.50    0.10    --   82.00  15.00   0.00   52
 13  ω     60.00 104.00   0.50    0.10    --   57.59  15.00  30.00   88
 14  ω    101.00 127.00   0.50    0.10    --   82.00  15.00 120.00   52
 15  ω     47.00  73.00   0.50    0.10    --   82.00  15.00 150.00   52
 16  ω     46.00  71.00   0.50    0.10    --   85.25 -85.00 158.10   50
 17  ω     39.00  64.00   0.50    0.10    --   85.25-120.00 109.24   50
 18  ω     40.00  65.00   0.50    0.10    --   85.25-136.00  26.86   50
 19  ω     40.00  65.00   0.50    0.10    --   85.25-123.00   0.02   50
 20  ω     73.00 100.00   0.50    0.10    --   85.25-123.00   0.02   54
 21  ω     39.00  98.00   0.50    0.10    --   85.25-117.00  65.44  118
 22  ω     42.00  81.00   0.50    0.10    --   85.25-113.00 -92.29   78
 23  ω     39.00 101.00   0.50    0.10    --   85.25-128.00-119.37  124
 24  ω     44.00  97.00   0.50    0.10    --   85.25-114.00-150.30  106
 25  ω     47.00  73.00   0.50    0.10    --   85.25-117.00-134.38   52
 26  ω     37.00  62.00   0.50    0.10    --   82.00-111.00 -30.00   50
 27  ω     37.00  62.00   0.50    0.10    --   82.00-111.00-180.00   50
 28  ω     68.00  93.00   0.50    0.10    --   82.00-111.00   0.00   50
 29  ω     50.00  78.00   0.50    0.10    --   82.00-111.00  30.00   56
 30  ω     37.00  62.00   0.50    0.10    --   82.00-111.00 120.00   50
 31  ω     57.00  93.00   0.50    0.10    --   82.00-111.00 150.00   72
 32  ω     37.00  62.00   0.50    0.10    --   82.00-108.00 140.00   50
 33  ω     32.00  57.00   0.50    0.10    --   70.97-108.00 140.00   50
 34  ω     19.00  44.00   0.50    0.10    --   57.59-108.00 140.00   50
 35  ω     42.00  93.00   0.50    0.10    --   85.25 -97.00  68.46  102
 36  ω     43.00  92.00   0.50    0.10    --   85.25 -96.00  -2.45   98
 37  ω     16.00  44.00   0.50    0.10    --   57.59 -95.00 -30.00   56
 38  ω     68.00  93.00   0.50    0.10    --   82.00-111.00 -90.00   50
 39  ω     40.00  92.00   0.50    0.10    --   85.25-109.00-112.33  104
 40  ω     42.00  93.00   0.50    0.10    --   85.25-102.00 -71.96  102
 41  ω     40.00  90.00   0.50    0.10    --   82.00 -95.00 -60.00  100
 42  ω     39.00  64.00   0.50    0.10    --   82.00 -95.00  30.00   50
 43  ω     47.00  92.00   0.50    0.10    --   85.25 -96.00  91.08   90
 44  ω     40.00  86.00   0.50    0.10    --   82.00 -95.00 150.00   92
 45  ω     39.00  65.00   0.50    0.10    --   82.00 -95.00 120.00   52
 46  ω     49.00  82.00   0.50    0.10    --   85.25 -88.00  91.33   66
 47  ω     15.00  55.00   0.50    0.10    --   57.59 -95.00  60.00   80
 48  ω     24.00  65.00   0.50    0.10    --   57.59 -95.00-150.00   82
 49  ω     39.00  65.00   0.50    0.10    --   82.00 -95.00 -90.00   52
 50  ω     41.00  69.00   0.50    0.10    --   82.00 -72.00 -51.30   56
 51  ω     45.00  70.00   0.50    0.10    --   85.25 -76.00 -71.33   50
 52  ω    106.00 131.00   0.50    0.10    --   85.25 125.00  47.31   50
 53  ω     46.00  71.00   0.50    0.10    --   85.25 -78.00  42.86   50
 54  ω   -107.00 -65.00   0.50    0.10    --  -58.57 -15.00 -30.00   84
 55  ω    -56.00 -31.00   0.50    0.10    --  -58.57 -15.00 -30.00   50
 56  ω   -123.00 -37.00   0.50    0.10    --  -72.73 -15.00  60.00  172
 57  ω   -125.00 -39.00   0.50    0.10    --  -74.54 -15.00 150.00  172
 58  ω    -92.00 -66.00   0.50    0.10    --  -79.50 102.00 -18.39   52
 59  ω    -58.00 -33.00   0.50    0.10    --  -79.50 115.00  41.04   50
 60  ω    -64.00 -38.00   0.50    0.10    --  -72.73 125.00   0.00   52
 61  ω    -97.00 -72.00   0.50    0.10    --  -79.50 115.00  80.93   50
 62  ω    -97.00 -64.00   0.50    0.10    --  -79.50 115.00  41.04   66
 63  ω    -97.00 -72.00   0.50    0.10    --  -78.00 114.00 176.71   50
 64  ω    -64.00 -37.00   0.50    0.10    --  -79.50 115.00 -53.50   54
 65  ω    -63.00 -37.00   0.50    0.10    --  -72.73 108.00-121.00   52
 66  ω    -97.00 -66.00   0.50    0.10    --  -79.50 117.00-175.77   62
 67  ω    -97.00 -45.00   0.50    0.10    --  -78.00 114.00-154.62  104
 68  ω    -84.00 -59.00   0.50    0.10    --  -74.54 108.00-121.00   50
 69  ω    -67.00 -14.00   0.50    0.10    --  -58.57 108.00-121.00  106
 70  ω    -97.00 -71.00   0.50    0.10    --  -79.50 115.00 -53.50   52
 71  ω    -97.00 -32.00   0.50    0.10    --  -78.00 114.00 104.06  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0357034000
_diffrn_orient_matrix_UB_12      -0.0025274000
_diffrn_orient_matrix_UB_13      0.0612734000
_diffrn_orient_matrix_UB_21      0.0296200000
_diffrn_orient_matrix_UB_22      0.0925381000
_diffrn_orient_matrix_UB_23      0.0101044000
_diffrn_orient_matrix_UB_31      -0.1128352000
_diffrn_orient_matrix_UB_32      -0.0039220000
_diffrn_orient_matrix_UB_33      0.0151496000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18896
_reflns_number_total             21386
_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       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.918
_refine_diff_density_min         -1.534
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         21386
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0806
_refine_ls_restrained_S_all      1.056
_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)+(0.1312P)²+7.1535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2368
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl-C03Y = Cl1-C03Y
 1.77 with sigma of 0.02
3. Others
 Sof(O00M)=Sof(C03P)=Sof(H03Y)=Sof(H)=Sof(C03S)=Sof(H03)=Sof(H2)=Sof(HI)=
 Sof(HJ)=Sof(C040)=Sof(H04A)=Sof(H04B)=Sof(H04C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C02Z(H02Z), C038(H038), C03R(H03Z)
4.b Secondary CH2 refined with riding coordinates:
 C02V(H02A,H02E), C039(H03A,H03B), C03O(H03W,H03X), C03P(H03Y,H), C03Y(H7,HK)
4.c Aromatic/amide H refined with riding coordinates:
 N00K(H00K), N00L(H00L), N00P(H00P), N00Q(H00Q), N00T(H00T), N00V(H00V),
 N00Z(H00Z), C019(H019), C01F(H01F), C021(H021), C022(H022), C026(H026),
 C028(H028), C02B(H02B), C02C(H02C), C02D(H02D), C02J(H02J), C02L(H02L),
 C02M(H02M), C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R),
 C02S(H02S), C02W(H02W), C02X(H02X), C02Y(H02Y), C030(H030), C031(H031),
 C032(H032), C033(H033), C035(H035), C036(H036), C037(H037), C03A(H03C),
 C03C(H03D), C03D(H03E), C03F(H03F), C03J(H03J)
4.d Idealised Me refined as rotating group:
 C03I(H03G,H03H,H03I), C03K(H03K,H03L,H03M), C03L(H03N,H03O,H03P), C03M(H03Q,
 H03R,H03S), C03N(H03T,H03U,H03V), C03Q(H4,HA,HB), C03T(H1,HC,HD), C03U(H5,HE,
 HF), C03V(H6,HG,HH), C03Z(H3,HL,HM), C048(H04D,H04E,H04F)
;
_atom_sites_solution_hydrogens   mixed
_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
O001 O -0.17061(13) 0.44705(11) 0.91280(7) 0.0292(4) Uani 1 1 d . . . . .
O002 O 0.10429(14) 0.45541(11) 0.66899(8) 0.0321(4) Uani 1 1 d . . . . .
Cl Cl 0.12054(16) 1.05401(10) 0.91509(14) 0.1686(12) Uani 1 1 d D . . . .
O004 O -0.19928(14) 0.70437(11) 0.40551(8) 0.0323(4) Uani 1 1 d . . . . .
O005 O 0.02688(15) 0.23138(11) 0.89461(8) 0.0338(4) Uani 1 1 d . . . . .
O006 O 0.18505(15) 0.78575(12) 0.63016(8) 0.0363(4) Uani 1 1 d . . . . .
O007 O -0.00841(15) 0.27865(12) 1.04049(8) 0.0349(4) Uani 1 1 d . . . . .
O008 O -0.19944(15) 0.91924(12) 0.42940(8) 0.0345(4) Uani 1 1 d . . . . .
O009 O 0.26982(15) 0.99535(12) 0.41902(8) 0.0355(4) Uani 1 1 d . . . . .
O00A O -0.17227(15) 0.56065(12) 0.57675(9) 0.0383(5) Uani 1 1 d . . . . .
Cl1 Cl 0.15682(18) 1.11987(13) 1.03285(12) 0.1566(9) Uani 1 1 d D . . . .
O00C O 0.36059(15) 0.61665(12) 0.74827(8) 0.0374(4) Uani 1 1 d . . . . .
O00D O 0.15953(16) 1.01511(12) 0.35068(8) 0.0376(4) Uani 1 1 d . . . . .
O00E O 0.03125(18) 0.70538(13) 0.68350(9) 0.0421(5) Uani 1 1 d . . . . .
O00F O 0.41273(15) 0.56230(14) 0.94718(9) 0.0443(5) Uani 1 1 d . . . . .
O00G O 0.16861(17) 0.92007(12) 0.20309(8) 0.0416(5) Uani 1 1 d . . . . .
O00H O 0.42523(15) 0.82858(14) 0.32676(8) 0.0421(5) Uani 1 1 d . . . . .
N00I N 0.32446(16) 0.79424(12) 0.51204(8) 0.0255(4) Uani 1 1 d . . . . .
N00J N 0.15438(16) 0.79919(12) 0.34336(8) 0.0251(4) Uani 1 1 d . . . . .
N00K N -0.02819(16) 0.73598(12) 0.38255(8) 0.0257(4) Uani 1 1 d . . . . .
H00K H 0.035244 0.732843 0.394191 0.031 Uiso 1 1 calc R U . . .
N00L N -0.01956(16) 0.51379(13) 0.87662(8) 0.0271(4) Uani 1 1 d . . . . .
H00L H 0.049447 0.521077 0.880197 0.033 Uiso 1 1 calc R U . . .
O00M O 0.43639(17) 0.27202(13) 0.90847(10) 0.0446(7) Uani 0.952(6) 1 d . . P A
1
N00N N 0.22084(16) 0.38443(13) 0.84575(8) 0.0263(4) Uani 1 1 d . . . . .
N00O N 0.02886(15) 0.65843(11) 0.46118(8) 0.0242(4) Uani 1 1 d . . . . .
N00P N -0.01641(16) 0.50695(12) 0.62279(8) 0.0261(4) Uani 1 1 d . . . . .
H00P H -0.081870 0.510585 0.622522 0.031 Uiso 1 1 calc R U . . .
N00Q N 0.01678(16) 0.32328(12) 0.83414(8) 0.0267(4) Uani 1 1 d . . . . .
H00Q H 0.058969 0.361307 0.818503 0.032 Uiso 1 1 calc R U . . .
O00R O 0.26829(17) 0.59743(13) 0.95441(11) 0.0506(6) Uani 1 1 d . . . . .
N00S N 0.09993(16) 0.46629(13) 0.94771(8) 0.0271(4) Uani 1 1 d . . . . .
N00T N 0.15716(17) 0.82999(13) 0.54635(9) 0.0282(4) Uani 1 1 d . . . . .
H00T H 0.191807 0.845149 0.517859 0.034 Uiso 1 1 calc R U . . .
N00U N 0.11259(16) 0.57180(12) 0.80311(9) 0.0271(4) Uani 1 1 d . . . . .
N00V N 0.33813(16) 0.79145(13) 0.40176(9) 0.0285(4) Uani 1 1 d . . . . .
H00V H 0.277125 0.785867 0.415814 0.034 Uiso 1 1 calc R U . . .
N00X N 0.10933(17) 0.90985(13) 0.46691(9) 0.0282(4) Uani 1 1 d . . . . .
N00Y N -0.17243(17) 0.42255(13) 0.67975(9) 0.0286(4) Uani 1 1 d . . . . .
N00Z N 0.28445(17) 0.52310(14) 0.80433(9) 0.0320(5) Uani 1 1 d . . . . .
H00Z H 0.223808 0.503864 0.817877 0.038 Uiso 1 1 calc R U . . .
N010 N 0.32200(17) 0.55101(14) 0.96069(9) 0.0338(5) Uani 1 1 d . . . . .
O012 O 0.55424(18) 0.74219(19) 0.61668(11) 0.0622(7) Uani 1 1 d . . . . .
C013 C 0.06367(19) 0.62056(13) 0.50223(10) 0.0237(5) Uani 1 1 d . . . . .
C014 C -0.10698(19) 0.70304(14) 0.41314(10) 0.0257(5) Uani 1 1 d . . . . .
C016 C -0.00081(19) 0.58596(13) 0.54325(10) 0.0244(5) Uani 1 1 d . . . . .
C017 C -0.07490(19) 0.46480(14) 0.91121(10) 0.0260(5) Uani 1 1 d . . . . .
C018 C 0.0681(2) 0.28557(15) 0.86834(10) 0.0271(5) Uani 1 1 d . . . . .
C019 C -0.04014(19) 0.38679(14) 0.73790(10) 0.0249(5) Uani 1 1 d . . . . .
H019 H 0.032064 0.387928 0.745531 0.030 Uiso 1 1 calc R U . . .
C01A C 0.1872(2) 0.31875(15) 0.86945(10) 0.0270(5) Uani 1 1 d . . . . .
C01B C 0.04629(19) 0.54765(14) 0.58407(10) 0.0255(5) Uani 1 1 d . . . . .
C01C C 0.41060(19) 0.77570(14) 0.49248(11) 0.0275(5) Uani 1 1 d . . . . .
C01D C -0.07080(19) 0.42204(14) 0.69407(10) 0.0258(5) Uani 1 1 d . . . . .
C01E C 0.2456(2) 0.82914(15) 0.32336(10) 0.0277(5) Uani 1 1 d . . . . .
C01F C 0.16928(19) 0.61736(14) 0.50198(11) 0.0277(5) Uani 1 1 d . . . . .
H01F H 0.210156 0.638088 0.473376 0.033 Uiso 1 1 calc R U . . .
C01G C 0.06586(19) 0.80821(14) 0.31525(10) 0.0257(5) Uani 1 1 d . . . . .
C01H C 0.3135(2) 0.79072(14) 0.56522(10) 0.0276(5) Uani 1 1 d . . . . .
C01I C -0.22345(19) 0.34683(15) 0.75682(10) 0.0270(5) Uani 1 1 d . . . . .
C01J C 0.0204(2) 0.34031(15) 1.01051(10) 0.0293(5) Uani 1 1 d . . . . .
C01K C 0.32748(19) 0.41442(16) 0.84382(10) 0.0288(5) Uani 1 1 d . . . . .
C01L C -0.06962(19) 0.66252(14) 0.45957(10) 0.0250(5) Uani 1 1 d . . . . .
C01M C -0.00281(19) 0.43280(15) 0.94827(10) 0.0261(5) Uani 1 1 d . . . . .
C01N C -0.11653(19) 0.34873(14) 0.77168(10) 0.0247(5) Uani 1 1 d . . . . .
C01O C 0.02949(19) 0.87860(15) 0.49773(10) 0.0272(5) Uani 1 1 d . . . . .
C01P C 0.01612(19) 0.58619(14) 0.79857(10) 0.0262(5) Uani 1 1 d . . . . .
C01Q C 0.41945(19) 0.77381(15) 0.43414(11) 0.0293(5) Uani 1 1 d . . . . .
C01R C 0.16716(19) 0.44026(15) 0.98123(10) 0.0277(5) Uani 1 1 d . . . . .
C01S C -0.0575(2) 0.55386(15) 0.83639(10) 0.0274(5) Uani 1 1 d . . . . .
C01T C 0.1805(2) 0.60302(14) 0.76805(10) 0.0279(5) Uani 1 1 d . . . . .
C01U C -0.09156(19) 0.31253(14) 0.81922(10) 0.0255(5) Uani 1 1 d . . . . .
C01V C 0.1321(2) 0.37444(16) 1.01191(10) 0.0290(5) Uani 1 1 d . . . . .
C01W C 0.01469(19) 0.46275(14) 0.66039(10) 0.0264(5) Uani 1 1 d . . . . .
C01X C 0.2118(2) 0.80221(15) 0.58407(10) 0.0283(5) Uani 1 1 d . . . . .
C01Y C -0.0973(2) 0.92047(15) 0.43974(11) 0.0300(5) Uani 1 1 d . . . . .
C01Z C -0.0339(2) 0.77412(14) 0.33518(10) 0.0259(5) Uani 1 1 d . . . . .
C020 C 0.4023(2) 0.37658(17) 0.86481(11) 0.0325(5) Uani 1 1 d . . . . .
C021 C -0.0166(2) 0.95344(15) 0.40935(11) 0.0301(5) Uani 1 1 d . . . . .
H021 H -0.029149 0.979800 0.378208 0.036 Uiso 1 1 calc R U . . .
C022 C -0.2771(2) 0.27079(16) 0.83214(11) 0.0318(5) Uani 1 1 d . . . . .
H022 H -0.331487 0.243312 0.852553 0.038 Uiso 1 1 calc R U . . .
C023 C 0.2855(2) 0.58268(15) 0.77242(11) 0.0303(5) Uani 1 1 d . . . . .
C024 C -0.1079(2) 0.59307(15) 0.53898(11) 0.0282(5) Uani 1 1 d . . . . .
C025 C 0.0619(2) 0.66344(16) 0.72184(11) 0.0320(5) Uani 1 1 d . . . . .
C026 C -0.0478(2) 0.37147(15) 0.97989(10) 0.0280(5) Uani 1 1 d . . . . .
H026 H -0.122318 0.352195 0.980176 0.034 Uiso 1 1 calc R U . . .
C027 C 0.0856(2) 0.94726(15) 0.42547(10) 0.0285(5) Uani 1 1 d . . . . .
C028 C -0.14073(19) 0.63135(15) 0.49715(11) 0.0288(5) Uani 1 1 d . . . . .
H028 H -0.210882 0.636566 0.493819 0.035 Uiso 1 1 calc R U . . .
C02A C 0.2784(2) 0.47755(16) 0.98648(10) 0.0305(5) Uani 1 1 d . . . . .
C02B C -0.1713(2) 0.27309(15) 0.84816(10) 0.0293(5) Uani 1 1 d . . . . .
H02B H -0.155168 0.247358 0.878987 0.035 Uiso 1 1 calc R U . . .
C02C C -0.2448(2) 0.38540(16) 0.71027(11) 0.0303(5) Uani 1 1 d . . . . .
H02C H -0.316308 0.384406 0.700386 0.036 Uiso 1 1 calc R U . . .
C02D C 0.2127(2) 0.58440(16) 0.54293(11) 0.0313(5) Uani 1 1 d . . . . .
H02D H 0.284906 0.584288 0.543623 0.038 Uiso 1 1 calc R U . . .
C02E C 0.3450(2) 0.81642(16) 0.35059(10) 0.0299(5) Uani 1 1 d . . . . .
C02F C 0.0546(2) 0.83949(15) 0.54375(10) 0.0284(5) Uani 1 1 d . . . . .
C02G C -0.0752(2) 0.88329(15) 0.48726(10) 0.0290(5) Uani 1 1 d . . . . .
C02H C 0.3636(2) 0.48696(16) 0.81940(11) 0.0308(5) Uani 1 1 d . . . . .
C02I C 0.0674(2) 0.84824(15) 0.26710(10) 0.0303(5) Uani 1 1 d . . . . .
C02J C 0.2571(2) 0.87146(16) 0.27661(10) 0.0333(6) Uani 1 1 d . . . . .
H02J H 0.325120 0.892816 0.264856 0.040 Uiso 1 1 calc R U . . .
C02K C -0.0148(2) 0.63079(15) 0.75786(11) 0.0300(5) Uani 1 1 d . . . . .
C02L C -0.1264(2) 0.78044(16) 0.30790(11) 0.0311(5) Uani 1 1 d . . . . .
H02L H -0.192712 0.757853 0.321202 0.037 Uiso 1 1 calc R U . . .
C02M C 0.1516(2) 0.55043(16) 0.58432(11) 0.0310(5) Uani 1 1 d . . . . .
H02M H 0.184022 0.528996 0.613021 0.037 Uiso 1 1 calc R U . . .
C02N C -0.3037(2) 0.30712(16) 0.78789(11) 0.0306(5) Uani 1 1 d . . . . .
H02N H -0.375458 0.305574 0.778242 0.037 Uiso 1 1 calc R U . . .
C02O C -0.1513(2) 0.85422(16) 0.52369(11) 0.0330(5) Uani 1 1 d . . . . .
H02O H -0.221946 0.857284 0.516573 0.040 Uiso 1 1 calc R U . . .
C02P C 0.2543(2) 0.27755(16) 0.89357(11) 0.0327(5) Uani 1 1 d . . . . .
H02P H 0.226445 0.231450 0.911524 0.039 Uiso 1 1 calc R U . . .
C02Q C -0.1578(2) 0.56428(16) 0.83202(11) 0.0323(5) Uani 1 1 d . . . . .
H02Q H -0.207442 0.541628 0.856531 0.039 Uiso 1 1 calc R U . . .
C02R C -0.1231(2) 0.82162(17) 0.56926(12) 0.0358(6) Uani 1 1 d . . . . .
H02R H -0.173886 0.804202 0.594493 0.043 Uiso 1 1 calc R U . . .
C02S C -0.0198(2) 0.81332(16) 0.57956(11) 0.0330(5) Uani 1 1 d . . . . .
H02S H -0.001819 0.789738 0.611138 0.040 Uiso 1 1 calc R U . . .
C02T C 0.1738(2) 0.98869(15) 0.39366(11) 0.0299(5) Uani 1 1 d . . . . .
C02U C 0.1692(2) 0.88123(16) 0.24865(10) 0.0337(6) Uani 1 1 d . . . . .
C02V C -0.1197(2) 0.24108(17) 1.04186(12) 0.0356(6) Uani 1 1 d . . . . .
H02A H -0.153799 0.220465 1.003786 0.043 Uiso 1 1 calc R U . . .
H02E H -0.154696 0.280533 1.058239 0.043 Uiso 1 1 calc R U . . .
C02W C 0.1607(2) 0.65004(15) 0.72756(11) 0.0309(5) Uani 1 1 d . . . . .
H02W H 0.213716 0.672235 0.704556 0.037 Uiso 1 1 calc R U . . .
C02X C -0.1177(2) 0.64208(17) 0.75491(12) 0.0378(6) Uani 1 1 d . . . . .
H02X H -0.138532 0.672562 0.728078 0.045 Uiso 1 1 calc R U . . .
C02Y C 0.2064(2) 0.34561(17) 1.04346(11) 0.0348(6) Uani 1 1 d . . . . .
H02Y H 0.182220 0.300731 1.063160 0.042 Uiso 1 1 calc R U . . .
C02Z C -0.1298(2) 0.17233(17) 1.07689(12) 0.0375(6) Uani 1 1 d . . . . .
H02Z H -0.091774 0.134414 1.060163 0.045 Uiso 1 1 calc R U . . .
C030 C 0.5046(2) 0.75352(17) 0.41276(13) 0.0368(6) Uani 1 1 d . . . . .
H030 H 0.510082 0.750672 0.373938 0.044 Uiso 1 1 calc R U . . .
C031 C 0.5113(2) 0.41037(19) 0.85896(13) 0.0407(7) Uani 1 1 d . . . . .
H031 H 0.562641 0.385893 0.872951 0.049 Uiso 1 1 calc R U . . .
C032 C -0.1864(2) 0.60876(18) 0.79096(13) 0.0391(6) Uani 1 1 d . . . . .
H032 H -0.255768 0.615685 0.788384 0.047 Uiso 1 1 calc R U . . .
C033 C -0.1218(2) 0.82073(17) 0.26006(12) 0.0366(6) Uani 1 1 d . . . . .
H033 H -0.185812 0.824713 0.241459 0.044 Uiso 1 1 calc R U . . .
C034 C 0.3619(2) 0.30628(17) 0.89029(12) 0.0364(6) Uani 1 1 d . . . . .
C035 C 0.3119(2) 0.38224(19) 1.04545(12) 0.0387(6) Uani 1 1 d . . . . .
H035 H 0.361137 0.362101 1.066022 0.046 Uiso 1 1 calc R U . . .
C036 C 0.4695(2) 0.51743(18) 0.81364(12) 0.0379(6) Uani 1 1 d . . . . .
H036 H 0.493462 0.564905 0.796484 0.046 Uiso 1 1 calc R U . . .
C037 C 0.5418(2) 0.47726(19) 0.83351(13) 0.0410(6) Uani 1 1 d . . . . .
H037 H 0.614723 0.497924 0.828860 0.049 Uiso 1 1 calc R U . . .
C038 C -0.3460(2) 0.94898(17) 0.38169(12) 0.0353(6) Uani 1 1 d . . . . .
H038 H -0.379900 0.890785 0.368652 0.042 Uiso 1 1 calc R U . . .
C039 C -0.2272(2) 0.96275(16) 0.38599(12) 0.0343(6) Uani 1 1 d . . . . .
H03A H -0.205272 0.943148 0.350341 0.041 Uiso 1 1 calc R U . . .
H03B H -0.191024 1.020849 0.394895 0.041 Uiso 1 1 calc R U . . .
C03A C 0.3487(2) 0.44982(18) 1.01724(11) 0.0359(6) Uani 1 1 d . . . . .
H03C H 0.422372 0.475967 1.019669 0.043 Uiso 1 1 calc R U . . .
C03B C 0.4897(2) 0.75676(17) 0.52727(12) 0.0349(6) Uani 1 1 d . . . . .
C03C C -0.0283(2) 0.85403(16) 0.23989(11) 0.0359(6) Uani 1 1 d . . . . .
H03D H -0.027289 0.880967 0.207724 0.043 Uiso 1 1 calc R U . . .
C03D C 0.3865(2) 0.77356(17) 0.60379(11) 0.0356(6) Uani 1 1 d . . . . .
H03E H 0.374496 0.772820 0.641793 0.043 Uiso 1 1 calc R U . . .
C03E C 0.3970(2) 0.3784(2) 0.69689(13) 0.0457(7) Uani 1 1 d . . . . .
C03F C 0.5833(2) 0.73704(19) 0.44818(14) 0.0435(7) Uani 1 1 d . . . . .
H03F H 0.642360 0.724643 0.432859 0.052 Uiso 1 1 calc R U . . .
C03G C 0.4757(2) 0.75793(19) 0.58491(13) 0.0401(6) Uani 1 1 d . . . . .
N03H N 0.4431(3) 0.3373(2) 0.71127(14) 0.0670(9) Uani 1 1 d . . . . .
C03I C 0.3564(2) 1.04204(19) 0.39298(13) 0.0420(7) Uani 1 1 d . . . . .
H03G H 0.359755 1.014072 0.356448 0.063 Uiso 1 1 calc R U . . .
H03H H 0.422907 1.048999 0.416143 0.063 Uiso 1 1 calc R U . . .
H03I H 0.345504 1.094860 0.388626 0.063 Uiso 1 1 calc R U . . .
C03J C 0.5770(2) 0.73841(19) 0.50376(14) 0.0432(7) Uani 1 1 d . . . . .
H03J H 0.631206 0.727058 0.526788 0.052 Uiso 1 1 calc R U . . .
C03K C -0.3850(2) 0.96924(18) 0.43781(13) 0.0392(6) Uani 1 1 d . . . . .
H03K H -0.366176 0.935137 0.464359 0.059 Uiso 1 1 calc R U . . .
H03L H -0.462041 0.959633 0.433251 0.059 Uiso 1 1 calc R U . . .
H03M H -0.351566 1.025889 0.451686 0.059 Uiso 1 1 calc R U . . .
C03L C -0.3772(2) 0.99804(18) 0.33837(13) 0.0407(6) Uani 1 1 d . . . . .
H03N H -0.354596 1.055213 0.352964 0.061 Uiso 1 1 calc R U . . .
H03O H -0.454203 0.981045 0.329487 0.061 Uiso 1 1 calc R U . . .
H03P H -0.342795 0.989491 0.304723 0.061 Uiso 1 1 calc R U . . .
C03M C -0.2464(3) 0.1271(2) 1.07629(14) 0.0461(7) Uani 1 1 d . . . . .
H03Q H -0.284486 0.163244 1.093308 0.069 Uiso 1 1 calc R U . . .
H03R H -0.252672 0.081061 1.097292 0.069 Uiso 1 1 calc R U . . .
H03S H -0.276886 0.108099 1.037900 0.069 Uiso 1 1 calc R U . . .
C03N C 0.2045(3) 0.9249(2) 0.08523(14) 0.0585(9) Uani 1 1 d . . . . .
H03T H 0.253656 0.892127 0.078535 0.088 Uiso 1 1 calc R U . . .
H03U H 0.190510 0.948389 0.051461 0.088 Uiso 1 1 calc R U . . .
H03V H 0.137982 0.891121 0.095419 0.088 Uiso 1 1 calc R U . . .
C03O C 0.2713(3) 0.9571(2) 0.18529(13) 0.0547(9) Uani 1 1 d . . . . .
H03W H 0.311581 0.916765 0.179461 0.066 Uiso 1 1 calc R U . . .
H03X H 0.312545 1.000817 0.213884 0.066 Uiso 1 1 calc R U . . .
C03P C 0.4057(3) 0.2043(2) 0.93793(17) 0.0520(10) Uani 0.952(6) 1 d . . P A 1
H03Y H 0.345176 0.162884 0.916929 0.062 Uiso 0.952(6) 1 calc R U P A 1
H H 0.384722 0.220271 0.974698 0.062 Uiso 0.952(6) 1 calc R U P A 1
C03Q C 0.3372(3) 0.4330(2) 0.67869(17) 0.0566(9) Uani 1 1 d . . . . .
H4 H 0.268469 0.420815 0.693872 0.085 Uiso 1 1 calc R U . . .
HA H 0.326161 0.426095 0.638066 0.085 Uiso 1 1 calc R U . . .
HB H 0.376994 0.488700 0.691940 0.085 Uiso 1 1 calc R U . . .
C03R C 0.2526(3) 0.9907(2) 0.13138(14) 0.0593(10) Uani 1 1 d . . . . .
H03Z H 0.207086 1.028347 0.136179 0.071 Uiso 1 1 calc R U . . .
C03S C 0.5044(3) 0.1713(2) 0.94461(16) 0.0519(9) Uani 0.952(6) 1 d . . P A 1
H03 H 0.530(3) 0.153(3) 0.9051(19) 0.062 Uiso 0.952(6) 1 d . U P A 1
C03T C -0.0800(3) 0.2031(2) 1.13589(14) 0.0600(10) Uani 1 1 d . . . . .
H1 H -0.005003 0.231143 1.135310 0.090 Uiso 1 1 calc R U . . .
HC H -0.086381 0.157679 1.157531 0.090 Uiso 1 1 calc R U . . .
HD H -0.116522 0.240369 1.152884 0.090 Uiso 1 1 calc R U . . .
C03U C 0.4240(4) 1.1715(3) 0.7747(2) 0.0809(15) Uani 1 1 d . . . . .
H5 H 0.445003 1.220548 0.801241 0.121 Uiso 1 1 calc R U . . .
HE H 0.383409 1.180794 0.741946 0.121 Uiso 1 1 calc R U . . .
HF H 0.487402 1.157121 0.763629 0.121 Uiso 1 1 calc R U . . .
C03V C 0.2903(4) 0.8646(3) 0.76563(17) 0.0746(13) Uani 1 1 d . . . . .
H6 H 0.273192 0.908406 0.788357 0.112 Uiso 1 1 calc R U . . .
HG H 0.269900 0.815205 0.783314 0.112 Uiso 1 1 calc R U . . .
HH H 0.251467 0.856044 0.728707 0.112 Uiso 1 1 calc R U . . .
C03W C 0.5990(4) 0.2354(3) 0.9739(2) 0.0429(19) Uani 0.72(2) 1 d . . . A 1
H2 H 0.619(3) 0.283(3) 0.9525(19) 0.064 Uiso 0.952(6) 1 d . U P A 1
HI H 0.636(4) 0.210(3) 0.978(2) 0.064 Uiso 0.952(6) 1 d . U P A 1
HJ H 0.574(4) 0.249(3) 1.006(2) 0.064 Uiso 0.952(6) 1 d . U P A 1
C03X C 0.3614(4) 1.1087(3) 0.79961(18) 0.0738(12) Uani 1 1 d . . . . .
C03Y C 0.0827(5) 1.0964(3) 0.9773(2) 0.0927(17) Uani 1 1 d D . . . .
H7 H 0.063621 1.145583 0.968666 0.111 Uiso 1 1 calc R U . . .
HK H 0.016607 1.058022 0.985316 0.111 Uiso 1 1 calc R U . . .
C03Z C 0.5454(4) 0.7469(4) 0.67583(19) 0.0929(19) Uani 1 1 d . . . . .
H3 H 0.484184 0.704298 0.683235 0.139 Uiso 1 1 calc R U . . .
HL H 0.536286 0.799438 0.689290 0.139 Uiso 1 1 calc R U . . .
HM H 0.609930 0.740067 0.694977 0.139 Uiso 1 1 calc R U . . .
C040 C 0.4728(4) 0.0986(3) 0.9759(2) 0.0719(14) Uani 0.952(6) 1 d . . P A 1
H04A H 0.425(5) 0.113(4) 1.021(3) 0.108 Uiso 0.952(6) 1 d . U P A 1
H04B H 0.541(5) 0.063(4) 0.979(2) 0.108 Uiso 0.952(6) 1 d . U P A 1
H04C H 0.414(5) 0.047(4) 0.950(3) 0.108 Uiso 0.952(6) 1 d . U P A 1
C041 C 0.3996(5) 0.8849(4) 0.7607(3) 0.0964(18) Uani 1 1 d . . . . .
N044 N 0.3077(8) 1.0582(3) 0.8192(2) 0.172(4) Uani 1 1 d . . . . .
N047 N 0.4901(5) 0.9024(5) 0.7548(4) 0.180(4) Uani 1 1 d . . . . .
C048 C 0.3621(6) 1.0351(4) 0.1156(2) 0.125(3) Uani 1 1 d . . . . .
H04D H 0.397935 0.995780 0.101106 0.187 Uiso 1 1 calc R U . . .
H04E H 0.404567 1.068085 0.148561 0.187 Uiso 1 1 calc R U . . .
H04F H 0.353596 1.069738 0.087195 0.187 Uiso 1 1 calc R U . . .
H00E H 0.079(3) 0.725(2) 0.6653(17) 0.051(11) Uiso 1 1 d . . . . .


_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
O001 C017 1.219(3) . ?
O002 C01W 1.225(3) . ?
Cl C03Y 1.779(6) . ?
O004 C014 1.223(3) . ?
O005 C018 1.219(3) . ?
O006 C01X 1.236(3) . ?
O007 C01J 1.342(3) . ?
O007 C02V 1.441(3) . ?
O008 C01Y 1.344(3) . ?
O008 C039 1.439(3) . ?
O009 C02T 1.338(3) . ?
O009 C03I 1.439(3) . ?
O00A C024 1.355(3) . ?
Cl1 C03Y 1.563(6) . ?
O00C C023 1.230(3) . ?
O00D C02T 1.206(3) . ?
O00E C025 1.342(3) . ?
O00F N010 1.231(3) . ?
O00G C02U 1.354(3) . ?
O00G C03O 1.451(4) . ?
O00H C02E 1.219(3) . ?
N00I C01C 1.361(3) . ?
N00I C01H 1.318(3) . ?
N00J C01E 1.323(3) . ?
N00J C01G 1.363(3) . ?
N00K C014 1.354(3) . ?
N00K C01Z 1.392(3) . ?
N00L C017 1.364(3) . ?
N00L C01S 1.394(3) . ?
O00M C034 1.346(3) . ?
O00M C03P 1.420(4) . ?
N00N C01A 1.315(3) . ?
N00N C01K 1.367(3) . ?
N00O C013 1.366(3) . ?
N00O C01L 1.315(3) . ?
N00P C01B 1.414(3) . ?
N00P C01W 1.359(3) . ?
N00Q C018 1.357(3) . ?
N00Q C01U 1.405(3) . ?
O00R N010 1.218(3) . ?
N00S C01M 1.325(3) . ?
N00S C01R 1.355(3) . ?
N00T C01X 1.331(3) . ?
N00T C02F 1.401(3) . ?
N00U C01P 1.357(3) . ?
N00U C01T 1.327(3) . ?
N00V C01Q 1.402(3) . ?
N00V C02E 1.360(3) . ?
N00X C01O 1.360(3) . ?
N00X C027 1.315(3) . ?
N00Y C01D 1.361(3) . ?
N00Y C02C 1.320(3) . ?
N00Z C023 1.352(3) . ?
N00Z C02H 1.397(3) . ?
N010 C02A 1.474(4) . ?
O012 C03G 1.350(3) . ?
O012 C03Z 1.448(5) . ?
C013 C016 1.430(3) . ?
C013 C01F 1.406(3) . ?
C014 C01L 1.509(3) . ?
C016 C01B 1.442(3) . ?
C016 C024 1.445(3) . ?
C017 C01M 1.510(3) . ?
C018 C01A 1.517(4) . ?
C019 C01D 1.370(3) . ?
C019 C01N 1.412(3) . ?
C01A C02P 1.408(3) . ?
C01B C02M 1.374(4) . ?
C01C C01Q 1.431(4) . ?
C01C C03B 1.422(4) . ?
C01D C01W 1.503(3) . ?
C01E C02E 1.504(4) . ?
C01E C02J 1.410(4) . ?
C01F C02D 1.362(4) . ?
C01G C01Z 1.429(3) . ?
C01G C02I 1.419(3) . ?
C01H C01X 1.501(4) . ?
C01H C03D 1.405(4) . ?
C01I C01N 1.419(3) . ?
C01I C02C 1.420(4) . ?
C01I C02N 1.411(3) . ?
C01J C01V 1.429(4) . ?
C01J C026 1.377(4) . ?
C01K C020 1.415(4) . ?
C01K C02H 1.427(4) . ?
C01L C028 1.398(3) . ?
C01M C026 1.403(3) . ?
C01N C01U 1.429(3) . ?
C01O C02F 1.429(4) . ?
C01O C02G 1.409(4) . ?
C01P C01S 1.428(3) . ?
C01P C02K 1.418(3) . ?
C01Q C030 1.380(4) . ?
C01R C01V 1.420(4) . ?
C01R C02A 1.427(4) . ?
C01S C02Q 1.377(4) . ?
C01T C023 1.513(4) . ?
C01T C02W 1.394(4) . ?
C01U C02B 1.373(3) . ?
C01V C02Y 1.423(4) . ?
C01Y C021 1.369(4) . ?
C01Y C02G 1.428(4) . ?
C01Z C02L 1.382(3) . ?
C020 C031 1.421(4) . ?
C020 C034 1.418(4) . ?
C021 C027 1.410(4) . ?
C022 C02B 1.408(4) . ?
C022 C02N 1.371(4) . ?
C024 C028 1.375(4) . ?
C025 C02K 1.424(4) . ?
C025 C02W 1.381(4) . ?
C027 C02T 1.502(4) . ?
C02A C03A 1.364(4) . ?
C02D C02M 1.410(4) . ?
C02F C02S 1.373(4) . ?
C02G C02O 1.410(4) . ?
C02H C036 1.376(4) . ?
C02I C02U 1.432(4) . ?
C02I C03C 1.414(4) . ?
C02J C02U 1.359(4) . ?
C02K C02X 1.416(4) . ?
C02L C033 1.413(4) . ?
C02O C02R 1.366(4) . ?
C02P C034 1.382(4) . ?
C02Q C032 1.411(4) . ?
C02R C02S 1.413(4) . ?
C02V C02Z 1.518(4) . ?
C02X C032 1.363(4) . ?
C02Y C035 1.361(4) . ?
C02Z C03M 1.526(4) . ?
C02Z C03T 1.520(4) . ?
C030 C03F 1.407(4) . ?
C031 C037 1.351(5) . ?
C033 C03C 1.362(4) . ?
C035 C03A 1.410(4) . ?
C036 C037 1.408(4) . ?
C038 C039 1.512(4) . ?
C038 C03K 1.533(4) . ?
C038 C03L 1.519(4) . ?
C03B C03G 1.427(4) . ?
C03B C03J 1.414(4) . ?
C03D C03G 1.371(4) . ?
C03E N03H 1.118(5) . ?
C03E C03Q 1.465(5) . ?
C03F C03J 1.360(5) . ?
C03N C03R 1.495(5) . ?
C03O C03R 1.519(4) . ?
C03P C03S 1.558(5) . ?
C03R C048 1.538(7) . ?
C03S C03W 1.511(6) . ?
C03S C040 1.518(6) . ?
C03U C03X 1.399(7) . ?
C03V C041 1.405(8) . ?
C03X N044 1.139(7) . ?
C041 N047 1.172(9) . ?

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
C01J O007 C02V 118.5(2) . . ?
C01Y O008 C039 118.3(2) . . ?
C02T O009 C03I 114.6(2) . . ?
C02U O00G C03O 116.2(2) . . ?
C01H N00I C01C 117.3(2) . . ?
C01E N00J C01G 116.8(2) . . ?
C014 N00K C01Z 128.8(2) . . ?
C017 N00L C01S 128.8(2) . . ?
C034 O00M C03P 118.8(3) . . ?
C01A N00N C01K 118.2(2) . . ?
C01L N00O C013 117.6(2) . . ?
C01W N00P C01B 126.3(2) . . ?
C018 N00Q C01U 131.6(2) . . ?
C01M N00S C01R 117.3(2) . . ?
C01X N00T C02F 131.7(2) . . ?
C01T N00U C01P 117.2(2) . . ?
C02E N00V C01Q 125.9(2) . . ?
C027 N00X C01O 116.8(2) . . ?
C02C N00Y C01D 116.7(2) . . ?
C023 N00Z C02H 130.8(2) . . ?
O00F N010 C02A 117.1(2) . . ?
O00R N010 O00F 123.5(2) . . ?
O00R N010 C02A 119.4(2) . . ?
C03G O012 C03Z 116.6(3) . . ?
N00O C013 C016 123.6(2) . . ?
N00O C013 C01F 115.4(2) . . ?
C01F C013 C016 121.0(2) . . ?
O004 C014 N00K 125.8(2) . . ?
O004 C014 C01L 121.6(2) . . ?
N00K C014 C01L 112.7(2) . . ?
C013 C016 C01B 117.6(2) . . ?
C013 C016 C024 115.7(2) . . ?
C01B C016 C024 126.7(2) . . ?
O001 C017 N00L 125.8(2) . . ?
O001 C017 C01M 122.5(2) . . ?
N00L C017 C01M 111.6(2) . . ?
O005 C018 N00Q 126.2(2) . . ?
O005 C018 C01A 122.9(2) . . ?
N00Q C018 C01A 110.9(2) . . ?
C01D C019 C01N 119.6(2) . . ?
N00N C01A C018 116.4(2) . . ?
N00N C01A C02P 124.0(2) . . ?
C02P C01A C018 119.5(2) . . ?
N00P C01B C016 119.8(2) . . ?
C02M C01B N00P 120.9(2) . . ?
C02M C01B C016 119.3(2) . . ?
N00I C01C C01Q 117.8(2) . . ?
N00I C01C C03B 122.8(2) . . ?
C03B C01C C01Q 119.4(2) . . ?
N00Y C01D C019 124.2(2) . . ?
N00Y C01D C01W 118.9(2) . . ?
C019 C01D C01W 116.9(2) . . ?
N00J C01E C02E 119.1(2) . . ?
N00J C01E C02J 124.5(2) . . ?
C02J C01E C02E 116.4(2) . . ?
C02D C01F C013 119.7(2) . . ?
N00J C01G C01Z 117.7(2) . . ?
N00J C01G C02I 123.6(2) . . ?
C02I C01G C01Z 118.6(2) . . ?
N00I C01H C01X 115.9(2) . . ?
N00I C01H C03D 125.1(2) . . ?
C03D C01H C01X 118.9(2) . . ?
C01N C01I C02C 117.6(2) . . ?
C02N C01I C01N 119.8(2) . . ?
C02N C01I C02C 122.7(2) . . ?
O007 C01J C01V 114.8(2) . . ?
O007 C01J C026 125.6(2) . . ?
C026 C01J C01V 119.6(2) . . ?
N00N C01K C020 122.8(2) . . ?
N00N C01K C02H 117.9(2) . . ?
C020 C01K C02H 119.3(2) . . ?
N00O C01L C014 116.6(2) . . ?
N00O C01L C028 124.5(2) . . ?
C028 C01L C014 118.8(2) . . ?
N00S C01M C017 115.6(2) . . ?
N00S C01M C026 125.4(2) . . ?
C026 C01M C017 119.1(2) . . ?
C019 C01N C01I 117.3(2) . . ?
C019 C01N C01U 123.6(2) . . ?
C01I C01N C01U 119.2(2) . . ?
N00X C01O C02F 117.4(2) . . ?
N00X C01O C02G 124.0(2) . . ?
C02G C01O C02F 118.6(2) . . ?
N00U C01P C01S 118.0(2) . . ?
N00U C01P C02K 123.1(2) . . ?
C02K C01P C01S 119.0(2) . . ?
N00V C01Q C01C 116.9(2) . . ?
C030 C01Q N00V 123.8(2) . . ?
C030 C01Q C01C 119.3(2) . . ?
N00S C01R C01V 122.6(2) . . ?
N00S C01R C02A 120.9(2) . . ?
C01V C01R C02A 116.5(2) . . ?
N00L C01S C01P 115.5(2) . . ?
C02Q C01S N00L 124.5(2) . . ?
C02Q C01S C01P 120.0(2) . . ?
N00U C01T C023 115.9(2) . . ?
N00U C01T C02W 125.1(2) . . ?
C02W C01T C023 119.0(2) . . ?
N00Q C01U C01N 115.7(2) . . ?
C02B C01U N00Q 124.4(2) . . ?
C02B C01U C01N 119.8(2) . . ?
C01R C01V C01J 117.2(2) . . ?
C01R C01V C02Y 120.6(2) . . ?
C02Y C01V C01J 122.2(2) . . ?
O002 C01W N00P 125.7(2) . . ?
O002 C01W C01D 119.5(2) . . ?
N00P C01W C01D 114.7(2) . . ?
O006 C01X N00T 126.1(2) . . ?
O006 C01X C01H 120.9(2) . . ?
N00T C01X C01H 113.0(2) . . ?
O008 C01Y C021 126.0(2) . . ?
O008 C01Y C02G 114.5(2) . . ?
C021 C01Y C02G 119.4(2) . . ?
N00K C01Z C01G 114.9(2) . . ?
C02L C01Z N00K 124.9(2) . . ?
C02L C01Z C01G 120.3(2) . . ?
C01K C020 C031 118.8(3) . . ?
C01K C020 C034 116.6(2) . . ?
C034 C020 C031 124.5(3) . . ?
C01Y C021 C027 118.3(2) . . ?
C02N C022 C02B 121.8(2) . . ?
O00C C023 N00Z 125.6(3) . . ?
O00C C023 C01T 122.3(2) . . ?
N00Z C023 C01T 112.1(2) . . ?
O00A C024 C016 117.8(2) . . ?
O00A C024 C028 122.8(2) . . ?
C028 C024 C016 119.4(2) . . ?
O00E C025 C02K 116.3(2) . . ?
O00E C025 C02W 124.2(2) . . ?
C02W C025 C02K 119.5(2) . . ?
C01J C026 C01M 117.4(2) . . ?
N00X C027 C021 124.8(2) . . ?
N00X C027 C02T 118.2(2) . . ?
C021 C027 C02T 117.0(2) . . ?
C024 C028 C01L 119.2(2) . . ?
C01R C02A N010 120.8(2) . . ?
C03A C02A N010 116.9(2) . . ?
C03A C02A C01R 122.3(3) . . ?
C01U C02B C022 120.0(2) . . ?
N00Y C02C C01I 124.7(2) . . ?
C01F C02D C02M 120.7(2) . . ?
O00H C02E N00V 124.1(3) . . ?
O00H C02E C01E 120.0(2) . . ?
N00V C02E C01E 115.9(2) . . ?
N00T C02F C01O 113.6(2) . . ?
C02S C02F N00T 126.0(2) . . ?
C02S C02F C01O 120.3(2) . . ?
C01O C02G C01Y 116.6(2) . . ?
C01O C02G C02O 120.2(2) . . ?
C02O C02G C01Y 123.2(2) . . ?
N00Z C02H C01K 114.7(2) . . ?
C036 C02H N00Z 124.9(3) . . ?
C036 C02H C01K 120.3(3) . . ?
C01G C02I C02U 116.6(2) . . ?
C03C C02I C01G 120.1(2) . . ?
C03C C02I C02U 123.3(2) . . ?
C02U C02J C01E 119.0(2) . . ?
C01P C02K C025 117.1(2) . . ?
C02X C02K C01P 119.9(2) . . ?
C02X C02K C025 123.0(2) . . ?
C01Z C02L C033 119.5(2) . . ?
C01B C02M C02D 121.5(2) . . ?
C022 C02N C01I 119.4(2) . . ?
C02R C02O C02G 119.7(2) . . ?
C034 C02P C01A 117.9(3) . . ?
C01S C02Q C032 119.7(2) . . ?
C02O C02R C02S 121.3(2) . . ?
C02F C02S C02R 119.7(3) . . ?
O009 C02T C027 112.8(2) . . ?
O00D C02T O009 123.7(2) . . ?
O00D C02T C027 123.5(2) . . ?
O00G C02U C02I 115.4(2) . . ?
O00G C02U C02J 125.2(3) . . ?
C02J C02U C02I 119.5(2) . . ?
O007 C02V C02Z 107.6(2) . . ?
C025 C02W C01T 118.1(2) . . ?
C032 C02X C02K 119.3(2) . . ?
C035 C02Y C01V 120.1(3) . . ?
C02V C02Z C03M 109.5(2) . . ?
C02V C02Z C03T 110.9(3) . . ?
C03T C02Z C03M 110.9(3) . . ?
C01Q C030 C03F 120.3(3) . . ?
C037 C031 C020 120.0(3) . . ?
C02X C032 C02Q 122.0(3) . . ?
C03C C033 C02L 121.8(3) . . ?
O00M C034 C020 114.0(3) . . ?
O00M C034 C02P 125.7(3) . . ?
C02P C034 C020 120.3(2) . . ?
C02Y C035 C03A 120.6(3) . . ?
C02H C036 C037 119.1(3) . . ?
C031 C037 C036 122.3(3) . . ?
C039 C038 C03K 112.0(2) . . ?
C039 C038 C03L 108.8(2) . . ?
C03L C038 C03K 111.5(2) . . ?
O008 C039 C038 107.5(2) . . ?
C02A C03A C035 119.9(3) . . ?
C01C C03B C03G 117.0(2) . . ?
C03J C03B C01C 119.4(3) . . ?
C03J C03B C03G 123.6(3) . . ?
C033 C03C C02I 119.6(2) . . ?
C03G C03D C01H 118.0(3) . . ?
N03H C03E C03Q 179.3(4) . . ?
C03J C03F C030 121.7(3) . . ?
O012 C03G C03B 115.1(3) . . ?
O012 C03G C03D 125.3(3) . . ?
C03D C03G C03B 119.6(2) . . ?
C03F C03J C03B 119.9(3) . . ?
O00G C03O C03R 107.7(3) . . ?
O00M C03P C03S 106.0(3) . . ?
C03N C03R C03O 111.3(3) . . ?
C03N C03R C048 106.6(4) . . ?
C03O C03R C048 106.7(4) . . ?
C03W C03S C03P 111.0(3) . . ?
C03W C03S C040 112.6(3) . . ?
C040 C03S C03P 106.7(3) . . ?
N044 C03X C03U 177.9(8) . . ?
Cl1 C03Y Cl 122.9(4) . . ?
N047 C041 C03V 177.8(7) . . ?

_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 0.500 0.500 793.9 203.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'nylon loop immersion oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.587
_oxdiff_exptl_absorpt_empirical_full_min 0.556
