# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_str0490lt220kcu60mmpt2_auto
_database_code_depnum_ccdc_archive 'CCDC 2172827'
loop_
_audit_author_name
_audit_author_address
'Vladimir N. Nesterov'
;University of North Texas
United States of America
;
_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_audit_creation_date             2021-01-23
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C95 H103 Cl2 N7 Pt2, 5.5(C7 H8)'
_chemical_formula_sum            'C133.50 H147 Cl2 N7 Pt2'
_chemical_formula_weight         2310.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C88 H98 N6 Pt2'
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'
Pt Pt -4.5932 6.9264 '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                   10.41830(10)
_cell_length_b                   17.4812(2)
_cell_length_c                   34.5651(2)
_cell_angle_alpha                85.0250(10)
_cell_angle_beta                 89.3060(10)
_cell_angle_gamma                73.2960(10)
_cell_volume                     6006.25(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38622
_cell_measurement_temperature    220.1(8)
_cell_measurement_theta_max      78.2610
_cell_measurement_theta_min      2.6690
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.785
_exptl_absorpt_coefficient_mu    5.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2374
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74162
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.252
_diffrn_reflns_theta_min         2.842
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.1(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_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    -35.00   7.00   0.50    0.63    --   14.50  20.00 -89.00   84
  2  ω     15.00  82.00   0.50    0.63    --   14.50  20.00 -89.00  134
  3  ω    -36.00   4.00   0.50    2.53    --  -70.12  20.00 -89.00   80
  4  ω    -18.00  10.00   0.50    2.53    --   70.12 -20.00 103.00   56
  5  ω   -158.00-112.00   0.50   10.00    -- -104.25 -20.00 103.00   92
  6  ω    -46.00 -21.00   0.50   10.00    -- -104.25 -20.00 103.00   50
  7  ω    -94.00 -58.00   0.50   10.00    -- -104.25 -20.00 103.00   72
  8  ω    134.00 178.00   0.50   10.00    --  125.75  20.00 -89.00   88
  9  ω     73.00 125.00   0.50   10.00    --  125.75  20.00 -89.00  104
 10  ω     31.00  59.00   0.50   10.00    --  125.75  20.00 -89.00   56
 11  ω      0.00  43.00   0.50    0.63    --  -14.50 -99.00 -60.00   86
 12  ω    -36.00  62.00   0.50    0.63    --  -14.50  20.00 -89.00  196
 13  ω   -101.00 -56.00   0.50    0.63    --  -14.50 -20.00 103.00   90
 14  ω    -74.00  15.00   0.50    0.63    --   14.50 -20.00 103.00  178
 15  ω   -164.00 -60.00   0.50    2.53    --  -70.12 -20.00 103.00  208
 16  ω    -62.00 -36.00   0.50    2.53    --  -70.12 125.00  90.00   52
 17  ω   -163.00 -90.00   0.50    2.53    --  -70.12 -94.00-120.00  146
 18  ω    103.00 148.00   0.50    2.53    --   70.12  20.00 -89.00   90
 19  ω     64.00 112.00   0.50    2.53    --   70.12-125.00-180.00   96
 20  ω     95.00 152.00   0.50    2.53    --   70.12 125.00-150.00  114
 21  ω     46.00 112.00   0.50    2.53    --   70.12-125.00 -60.00  132
 22  ω    108.00 148.00   0.50    2.53    --   70.12 125.00  30.00   80
 23  ω    -25.00  10.00   0.50    2.53    --   70.12 -15.00  30.00   70
 24  ω    117.00 146.00   0.50    2.53    --   70.12 125.00 -30.00   58
 25  ω    -15.00  25.00   0.50    2.53    --   70.12 -30.00 120.00   80
 26  ω     85.00 122.00   0.50    2.53    --   70.12  77.00 150.00   74
 27  ω     -3.00  72.00   0.50    2.53    --   70.12  20.00 -89.00  150
 28  ω     95.00 154.00   0.50    2.53    --   70.12 125.00 120.00  118
 29  ω     35.00  61.00   0.50    2.53    --   70.12-125.00-180.00   52
 30  ω     97.00 146.00   0.50    2.53    --   70.12 125.00  60.00   98
 31  ω    -52.00 -21.00   0.50   10.00    -- -104.25  37.00   0.00   62
 32  ω    -67.00 -27.00   0.50   10.00    -- -104.25  50.00  60.00   80
 33  ω    -52.00 -27.00   0.50   10.00    -- -104.25  37.00  30.00   50
 34  ω    -75.00 -24.00   0.50   10.00    -- -104.25  77.00  60.00  102
 35  ω    -52.00 -27.00   0.50   10.00    -- -104.25  37.00  60.00   50
 36  ω    -51.00 -21.00   0.50   10.00    -- -104.25  37.00  90.00   60
 37  ω    -59.00 -24.00   0.50   10.00    -- -104.25  77.00 -90.00   70
 38  ω    -50.00 -22.00   0.50   10.00    -- -104.25  37.00-180.00   56
 39  ω    -50.00 -24.00   0.50   10.00    -- -104.25  37.00 -30.00   52
 40  ω    -49.00 -22.00   0.50   10.00    -- -104.25  37.00 120.00   54
 41  ω   -115.00 -75.00   0.50   10.00    -- -104.25  77.00 -90.00   80
 42  ω     36.00  62.00   0.50   10.00    --  125.75-111.00  90.00   52
 43  ω    153.00 178.00   0.50   10.00    --  125.75 -37.00  60.00   50
 44  ω     36.00  70.00   0.50   10.00    --  125.75-111.00 -30.00   68
 45  ω     43.00  76.00   0.50   10.00    --  125.75 -77.00-180.00   66
 46  ω    130.00 178.00   0.50   10.00    --  125.75  25.00   0.00   96
 47  ω     72.00 105.00   0.50   10.00    --  125.75  25.00   0.00   66
 48  ω     37.00 108.00   0.50   10.00    --  125.75-111.00 -60.00  142
 49  ω    138.00 163.00   0.50   10.00    --  125.75 -63.00 -30.00   50
 50  ω    152.00 177.00   0.50   10.00    --  125.75 -37.00 -60.00   50
 51  ω     34.00  93.00   0.50   10.00    --  125.75 -77.00 -30.00  118
 52  ω     75.00 103.00   0.50   10.00    --  125.75-111.00-150.00   56
 53  ω     37.00  63.00   0.50   10.00    --  125.75-111.00-150.00   52
 54  ω    152.00 178.00   0.50   10.00    --  125.75 -37.00 -90.00   52
 55  ω    152.00 177.00   0.50   10.00    --  125.75 -37.00 -30.00   50
 56  ω     33.00  62.00   0.50   10.00    --  125.75 -77.00  90.00   58
 57  ω     82.00 108.00   0.50   10.00    --  125.75-111.00   0.00   52
 58  ω     35.00  79.00   0.50   10.00    --  125.75-111.00   0.00   88
 59  ω    138.00 166.00   0.50   10.00    --  125.75 -63.00 -90.00   56
 60  ω     35.00  76.00   0.50   10.00    --  125.75 -77.00  60.00   82
 61  ω    152.00 177.00   0.50   10.00    --  125.75 -37.00   0.00   50
 62  ω    152.00 177.00   0.50   10.00    --  125.75 -37.00  30.00   50
 63  ω     83.00 108.00   0.50   10.00    --  125.75-111.00  60.00   50
 64  ω     36.00  63.00   0.50   10.00    --  125.75  25.00   0.00   54
 65  ω    152.00 177.00   0.50   10.00    --  125.75 -37.00-180.00   50
 66  ω     38.00  65.00   0.50   10.00    --  125.75-111.00  60.00   54
 67  ω     34.00 102.00   0.50   10.00    --  125.75 -91.00 -60.00  136
 68  ω     37.00  66.00   0.50   10.00    --  125.75-111.00-120.00   58
 69  ω     83.00 108.00   0.50   10.00    --  125.75-111.00-120.00   50
 70  ω    139.00 164.00   0.50   10.00    --  125.75 -63.00  90.00   50
 71  ω     62.00 137.00   0.50   10.00    --  125.75 178.00 -30.00  150
 72  ω     31.00  69.00   0.50   10.00    --  125.75 -91.00 120.00   76
 73  ω     70.00 100.00   0.50   10.00    --  125.75 -91.00  30.00   60
 74  ω     35.00 107.00   0.50   10.00    --  125.75-111.00 150.00  144
 75  ω     37.00  62.00   0.50   10.00    --  125.75 -91.00  90.00   50
 76  ω     32.00  58.00   0.50   10.00    --  125.75 -91.00  30.00   52
 77  ω    138.00 163.00   0.50   10.00    --  125.75 -63.00  60.00   50
 78  ω    139.00 164.00   0.50   10.00    --  125.75 -63.00  30.00   50
 79  ω     43.00 107.00   0.50   10.00    --  125.75-111.00 -90.00  128
 80  ω     54.00 108.00   0.50   10.00    --  125.75-111.00-180.00  108
 81  ω     33.00  75.00   0.50   10.00    --  125.75 -77.00   0.00   84
 82  ω    153.00 178.00   0.50   10.00    --  125.75 111.00-150.00   50
 83  ω    123.00 149.00   0.50   10.00    --  125.75 111.00-150.00   52
 84  ω    141.00 166.00   0.50   10.00    --  125.75 -63.00 120.00   50
 85  ω    106.00 174.00   0.50   10.00    --  125.75 111.00 -90.00  136
 86  ω    109.00 136.00   0.50   10.00    --  125.75 178.00 120.00   54
 87  ω     73.00  98.00   0.50   10.00    --  125.75 -91.00  90.00   50
 88  ω     57.00  82.00   0.50   10.00    --  125.75 -77.00 150.00   50
 89  ω    138.00 163.00   0.50   10.00    --  125.75 -63.00-150.00   50
 90  ω     76.00 102.00   0.50   10.00    --  125.75 178.00 120.00   52
 91  ω     72.00  98.00   0.50   10.00    --  125.75 -91.00 120.00   52
 92  ω     70.00 107.00   0.50   10.00    --  125.75-111.00  90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1296771000
_diffrn_orient_matrix_UB_12      0.0183785000
_diffrn_orient_matrix_UB_13      0.0115712000
_diffrn_orient_matrix_UB_21      -0.0782100000
_diffrn_orient_matrix_UB_22      0.0890734000
_diffrn_orient_matrix_UB_23      0.0013740000
_diffrn_orient_matrix_UB_31      -0.0301004000
_diffrn_orient_matrix_UB_32      -0.0160702000
_diffrn_orient_matrix_UB_33      0.0431985000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22137
_reflns_number_total             25221
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         25221
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0717P)²+14.2323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1547
_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
 C1D-C7D
 1.5 with sigma of 0.01
 C80-C81 = C80-C82 = C80-C83
 1.53 with sigma of 0.01
 C1F-C7F
 1.5 with sigma of 0.01
 C2F-C7F = C6F-C7F
 2.3 with sigma of 0.01
 C76-C77 = C76-C78 = C76-C79
 1.53 with sigma of 0.01
 C92-C93A = C92-C94A = C92-C95A
 1.53 with sigma of 0.01
 C76-C77A = C76-C78A = C76-C79A
 1.53 with sigma of 0.01
 C88-C89A = C88-C90A = C88-C91A
 1.53 with sigma of 0.01
 C1C-C7C
 1.5 with sigma of 0.01
 C1B-C7B
 1.5 with sigma of 0.01
 C1A-C7A
 1.5 with sigma of 0.005
 C2C-C7C = C6C-C7C
 2.3 with sigma of 0.01
 C2D-C7D = C6D-C7D
 2.3 with sigma of 0.01
 C2B-C7B = C6B-C7B
 2.3 with sigma of 0.01
 C1E-C7E
 1.5 with sigma of 0.01
 C2A-C7A = C6A-C7A
 2.3 with sigma of 0.01
 C2E-C7E = C6E-C7E
 2.3 with sigma of 0.01
3. Restrained planarity
 C7F, C2F, C1F, C3F, C6F, C5F, C4F
 with sigma of 0.01
 C7E, C4E, C5E, C3E, C6E, C2E, C1E
 with sigma of 0.01
 C1A, C2A, C3A, C4A, C5A, C6A, C7A
 with sigma of 0.01
 C1D, C2D, C3D, C4D, C5D, C6D, C7D
 with sigma of 0.01
 C1B, C2B, C3B, C4B, C5B, C6B, C7B
 with sigma of 0.01
 C1C, C2C, C3C, C4C, C6C, C7C
 with sigma of 0.01
 C1C, C2C, C3C, C4C, C5C, C6C, C7C
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C2F) = Uanis(C7F) = Uanis(C1F) = Uanis(C6F) = Uanis(C5F) = Uanis(C3F) =
Uanis(C4F)
Uanis(C58) = Uanis(C59) = Uanis(C60) = Uanis(C61) = Uanis(C62) = Uanis(C63)
Uanis(C7D) = Uanis(C1D) = Uanis(C2D) = Uanis(C6D) = Uanis(C3D) = Uanis(C5D) =
Uanis(C4D)
Uanis(C4B) = Uanis(C1B) = Uanis(C2B) = Uanis(C6B) = Uanis(C7B) = Uanis(C3B) =
Uanis(C5B)
Uanis(C5A) = Uanis(C1A) = Uanis(C6A) = Uanis(C2A) = Uanis(C7A) = Uanis(C3A) =
Uanis(C4A)
Uanis(C5C) = Uanis(C1C) = Uanis(C6C) = Uanis(C2C) = Uanis(C7C) = Uanis(C3C) =
Uanis(C4C)
Uanis(C6E) = Uanis(C7E) = Uanis(C1E) = Uanis(C2E) = Uanis(C3E) = Uanis(C5E) =
Uanis(C4E)
Uanis(C79) = Uanis(C78) = Uanis(C77) = Uanis(C78A) = Uanis(C77A) = Uanis(C79A)
Uanis(C91) = Uanis(C89A) = Uanis(C89) = Uanis(C90A) = Uanis(C90) = Uanis(C91A)
Uanis(C93) = Uanis(C94) = Uanis(C94A) = Uanis(C95) = Uanis(C95A) = Uanis(C93A)
5. Rigid body (RIGU) restrains
 C88, C91, C90, C89
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C92, C94, C95, C93
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Others
 Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C78A)=Sof(H78D)=Sof(H78E)=
 Sof(H78F)=Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C93A)=Sof(H93D)=
 Sof(H93E)=Sof(H93F)=Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=Sof(C94A)=
 Sof(H94D)=Sof(H94E)=Sof(H94F)=Sof(C89A)=Sof(H89D)=Sof(H89E)=Sof(H89F)=
 Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C91A)=Sof(H91D)=Sof(H91E)=
 Sof(H91F)=1-FVAR(1)
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(1)
 Fixed Sof: C1D(0.5) C2D(0.5) H2D(0.5) C3D(0.5) H3D(0.5) C4D(0.5) H4D(0.5)
 C5D(0.5) H5D(0.5) C6D(0.5) H6D(0.5) C7D(0.5) H7DA(0.5) H7DB(0.5) H7DC(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
7.b Me refined with riding coordinates:
 C82(H82A,H82B,H82C)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15), C20(H20), C24(H24),
 C25(H25), C26(H26), C27(H27), C31(H31), C34(H34), C36(H36), C38(H38), C40(H40),
  C42(H42), C44(H44), C46(H46), C48(H48), C50(H50), C52(H52), C54(H54),
 C56(H56), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C6A(H6A), C5A(H5A),
  C4A(H4A), C3A(H3A), C2A(H2A), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B),
 C6B(H6B), C6C(H6C), C5C(H5C), C4C(H4C), C3C(H3C), C2C(H2C), C2D(H2D), C3D(H3D),
  C4D(H4D), C5D(H5D), C6D(H6D), C2E(H2E), C3E(H3E), C4E(H4E), C5E(H5E),
 C6E(H6E), C6F(H6F), C5F(H5F), C4F(H4F), C3F(H3F), C2F(H2F)
7.d Fitted hexagon refined as free rotating group:
 C58(C59,C60,C61,C62,C63), C1A(C6A,C5A,C4A,C3A,C2A), C1B(C2B,C3B,C4B,C5B,C6B),
 C1C(C6C,C5C,C4C,C3C,C2C), C1D(C2D,C3D,C4D,C5D,C6D), C1E(C2E,C3E,C4E,C5E,C6E),
 C1F(C6F,C5F,C4F,C3F,C2F)
7.e Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C74(H74A,
 H74B,H74C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C),
 C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C), C85(H85A,H85B,
 H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C89(H89A,H89B,H89C), C90(H90A,
 H90B,H90C), C91(H91A,H91B,H91C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C),
 C95(H95A,H95B,H95C), C7A(H7AA,H7AB,H7AC), C7B(H7BA,H7BB,H7BC), C7C(H7CA,H7CB,
 H7CC), C7E(H7EA,H7EB,H7EC), C7D(H7DA,H7DB,H7DC), C79A(H79D,H79E,H79F),
 C78A(H78D,H78E,H78F), C77A(H77D,H77E,H77F), C93A(H93D,H93E,H93F), C95A(H95D,
 H95E,H95F), C94A(H94D,H94E,H94F), C89A(H89D,H89E,H89F), C90A(H90D,H90E,H90F),
 C91A(H91D,H91E,H91F), C7F(H7FA,H7FB,H7FC)
;
_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
Pt1 Pt 0.54376(2) 0.44450(2) 0.78068(2) 0.04968(7) Uani 1 1 d . . . . .
Pt2 Pt 0.53710(2) 0.24643(2) 0.53621(2) 0.04774(7) Uani 1 1 d . . . . .
Cl1 Cl 0.71992(15) 0.25936(9) 0.50099(5) 0.0670(4) Uani 1 1 d . . . . .
Cl2 Cl 0.35641(17) 0.23375(10) 0.57138(5) 0.0725(4) Uani 1 1 d . . . . .
N1 N 0.4892(4) 0.4504(2) 0.72408(12) 0.0442(9) Uani 1 1 d . . . . .
N2 N 0.4188(5) 0.5546(3) 0.78620(13) 0.0561(11) Uani 1 1 d . . . . .
N3 N 0.6027(5) 0.4404(3) 0.83666(13) 0.0544(11) Uani 1 1 d . . . . .
N4 N 0.6648(5) 0.3336(3) 0.77696(12) 0.0513(10) Uani 1 1 d . . . . .
N5 N 0.4491(4) 0.3644(2) 0.52760(12) 0.0405(8) Uani 1 1 d . . . . .
N6 N 0.3468(4) 0.4927(2) 0.53209(11) 0.0396(8) Uani 1 1 d . . . . .
N7 N 0.6199(5) 0.1298(3) 0.53872(15) 0.0594(11) Uani 1 1 d . . . . .
C1 C 0.5305(5) 0.3906(3) 0.69883(14) 0.0422(10) Uani 1 1 d . . . . .
C2 C 0.6188(5) 0.3160(3) 0.70890(15) 0.0472(11) Uani 1 1 d . . . . .
C3 C 0.6824(6) 0.2906(3) 0.74503(16) 0.0526(12) Uani 1 1 d . . . . .
C4 C 0.7780(7) 0.2132(4) 0.75382(18) 0.0684(17) Uani 1 1 d . . . . .
H4 H 0.810080 0.173497 0.736535 0.082 Uiso 1 1 calc R U . . .
C5 C 0.8124(7) 0.2086(4) 0.79155(17) 0.0674(17) Uani 1 1 d . . . . .
H5 H 0.871164 0.164338 0.805737 0.081 Uiso 1 1 calc R U . . .
C6 C 0.7430(6) 0.2838(3) 0.80619(16) 0.0575(14) Uani 1 1 d . . . . .
C7 C 0.7542(6) 0.3021(4) 0.84393(17) 0.0590(14) Uani 1 1 d . . . . .
C8 C 0.6919(6) 0.3763(4) 0.85719(16) 0.0601(14) Uani 1 1 d . . . . .
C9 C 0.7101(8) 0.3970(4) 0.89553(19) 0.0747(19) Uani 1 1 d . . . . .
H9 H 0.764894 0.363729 0.915362 0.090 Uiso 1 1 calc R U . . .
C10 C 0.6344(8) 0.4730(4) 0.89787(19) 0.0734(18) Uani 1 1 d . . . . .
H10 H 0.628014 0.502966 0.919488 0.088 Uiso 1 1 calc R U . . .
C11 C 0.5647(6) 0.5002(4) 0.86115(16) 0.0577(13) Uani 1 1 d . . . . .
C12 C 0.4673(6) 0.5724(4) 0.85345(17) 0.0576(13) Uani 1 1 d . . . . .
C13 C 0.3970(6) 0.5955(3) 0.81902(17) 0.0606(15) Uani 1 1 d . . . . .
C14 C 0.2933(8) 0.6697(4) 0.81089(19) 0.078(2) Uani 1 1 d . . . . .
H14 H 0.257162 0.707986 0.828558 0.093 Uiso 1 1 calc R U . . .
C15 C 0.2577(7) 0.6741(4) 0.7734(2) 0.080(2) Uani 1 1 d . . . . .
H15 H 0.192486 0.716301 0.759882 0.097 Uiso 1 1 calc R U . . .
C16 C 0.3376(6) 0.6022(3) 0.75752(17) 0.0600(15) Uani 1 1 d . . . . .
C17 C 0.3341(5) 0.5880(3) 0.71894(17) 0.0544(13) Uani 1 1 d . . . . .
C18 C 0.4059(5) 0.5173(3) 0.70318(15) 0.0470(11) Uani 1 1 d . . . . .
C19 C 0.3975(5) 0.5012(3) 0.66297(14) 0.0431(10) Uani 1 1 d . . . . .
C20 C 0.3347(5) 0.5497(3) 0.63007(14) 0.0447(10) Uani 1 1 d . . . . .
H20 H 0.285873 0.603691 0.631633 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3476(4) 0.5153(3) 0.59572(14) 0.0411(9) Uani 1 1 d . . . . .
C22 C 0.2967(5) 0.5580(3) 0.55666(14) 0.0440(10) Uani 1 1 d . . . . .
H22A H 0.198596 0.577892 0.555704 0.053 Uiso 1 1 calc R U . . .
H22B H 0.334610 0.602454 0.549712 0.053 Uiso 1 1 calc R U . . .
C23 C 0.3442(4) 0.4829(3) 0.49317(14) 0.0429(10) Uani 1 1 d . . . . .
C24 C 0.2939(5) 0.5366(3) 0.46102(15) 0.0477(11) Uani 1 1 d . . . . .
H24 H 0.253154 0.591451 0.463212 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3081(5) 0.5039(4) 0.42581(15) 0.0527(12) Uani 1 1 d . . . . .
H25 H 0.275685 0.537634 0.403216 0.063 Uiso 1 1 calc R U . . .
C26 C 0.3682(6) 0.4234(4) 0.42253(16) 0.0572(13) Uani 1 1 d . . . . .
H26 H 0.375590 0.404429 0.397731 0.069 Uiso 1 1 calc R U . . .
C27 C 0.4181(5) 0.3694(3) 0.45433(15) 0.0510(11) Uani 1 1 d . . . . .
H27 H 0.457218 0.314518 0.451814 0.061 Uiso 1 1 calc R U . . .
C28 C 0.4070(5) 0.4014(3) 0.49046(14) 0.0432(10) Uani 1 1 d . . . . .
C29 C 0.4104(4) 0.4220(3) 0.55154(13) 0.0386(9) Uani 1 1 d . . . . .
C30 C 0.4165(4) 0.4339(3) 0.59305(13) 0.0395(9) Uani 1 1 d . . . . .
C31 C 0.4806(5) 0.3849(3) 0.62476(14) 0.0418(9) Uani 1 1 d . . . . .
H31 H 0.527044 0.330653 0.622862 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4726(5) 0.4204(3) 0.66012(14) 0.0416(9) Uani 1 1 d . . . . .
C33 C 0.6565(5) 0.2534(3) 0.68057(14) 0.0449(10) Uani 1 1 d . . . . .
C34 C 0.7691(5) 0.2455(3) 0.65826(15) 0.0476(11) Uani 1 1 d . . . . .
H34 H 0.816142 0.284022 0.658307 0.057 Uiso 1 1 calc R U . . .
C35 C 0.8144(5) 0.1810(3) 0.63556(15) 0.0497(11) Uani 1 1 d . . . . .
C36 C 0.7424(6) 0.1245(3) 0.63677(17) 0.0544(12) Uani 1 1 d . . . . .
H36 H 0.772428 0.080395 0.621887 0.065 Uiso 1 1 calc R U . . .
C37 C 0.6289(6) 0.1308(3) 0.65895(16) 0.0536(12) Uani 1 1 d . . . . .
C38 C 0.5854(6) 0.1971(3) 0.68082(15) 0.0514(11) Uani 1 1 d . . . . .
H38 H 0.507629 0.203592 0.695764 0.062 Uiso 1 1 calc R U . . .
C39 C 0.8339(6) 0.2368(3) 0.87218(16) 0.0564(13) Uani 1 1 d . . . . .
C40 C 0.9687(6) 0.2267(4) 0.87926(17) 0.0590(13) Uani 1 1 d . . . . .
H40 H 1.011384 0.261842 0.866191 0.071 Uiso 1 1 calc R U . . .
C41 C 1.0417(6) 0.1648(4) 0.90559(16) 0.0568(13) Uani 1 1 d . . . . .
C42 C 0.9745(6) 0.1144(4) 0.92471(16) 0.0562(13) Uani 1 1 d . . . . .
H42 H 1.022692 0.072672 0.942584 0.067 Uiso 1 1 calc R U . . .
C43 C 0.8395(6) 0.1232(4) 0.91843(17) 0.0583(13) Uani 1 1 d . . . . .
C44 C 0.7703(6) 0.1855(4) 0.89163(18) 0.0631(15) Uani 1 1 d . . . . .
H44 H 0.678851 0.192744 0.886700 0.076 Uiso 1 1 calc R U . . .
C45 C 0.4367(6) 0.6302(4) 0.88447(16) 0.0583(13) Uani 1 1 d . . . . .
C46 C 0.3315(7) 0.6323(4) 0.9090(2) 0.0723(17) Uani 1 1 d . . . . .
H46 H 0.278737 0.597498 0.906346 0.087 Uiso 1 1 calc R U . . .
C47 C 0.3019(8) 0.6861(5) 0.9381(2) 0.0760(19) Uani 1 1 d . . . . .
C48 C 0.3799(7) 0.7368(4) 0.94052(19) 0.0670(16) Uani 1 1 d . . . . .
H48 H 0.360228 0.773244 0.959708 0.080 Uiso 1 1 calc R U . . .
C49 C 0.4861(7) 0.7369(4) 0.91618(18) 0.0635(15) Uani 1 1 d . . . . .
C50 C 0.5133(7) 0.6815(4) 0.88771(18) 0.0633(15) Uani 1 1 d . . . . .
H50 H 0.584962 0.679707 0.870677 0.076 Uiso 1 1 calc R U . . .
C51 C 0.2486(5) 0.6555(3) 0.69306(16) 0.0534(13) Uani 1 1 d . . . . .
C52 C 0.3039(6) 0.7122(3) 0.67564(19) 0.0617(15) Uani 1 1 d . . . . .
H52 H 0.393329 0.709001 0.681344 0.074 Uiso 1 1 calc R U . . .
C53 C 0.2296(7) 0.7744(3) 0.6496(2) 0.0665(16) Uani 1 1 d . . . . .
C54 C 0.0993(7) 0.7772(4) 0.6423(2) 0.0665(16) Uani 1 1 d . . . . .
H54 H 0.048379 0.818255 0.624640 0.080 Uiso 1 1 calc R U . . .
C55 C 0.0377(6) 0.7209(4) 0.66021(18) 0.0646(16) Uani 1 1 d . . . . .
C56 C 0.1154(6) 0.6600(4) 0.68555(17) 0.0591(14) Uani 1 1 d . . . . .
H56 H 0.078004 0.621456 0.697801 0.071 Uiso 1 1 calc R U . . .
C57 C 0.6683(7) 0.0634(4) 0.53547(18) 0.0638(15) Uani 1 1 d . . . . .
C58 C 0.7296(6) -0.0180(2) 0.53052(18) 0.0976(11) Uani 1 1 d G . . . .
C59 C 0.6535(5) -0.0708(3) 0.52719(18) 0.0976(11) Uani 1 1 d G . . . .
H59 H 0.560064 -0.053171 0.530210 0.117 Uiso 1 1 calc R U . . .
C60 C 0.7155(6) -0.1495(3) 0.51941(18) 0.0976(11) Uani 1 1 d G . . . .
H60 H 0.664011 -0.185114 0.517164 0.117 Uiso 1 1 calc R U . . .
C61 C 0.8536(6) -0.1755(2) 0.51495(18) 0.0976(11) Uani 1 1 d G . . . .
H61 H 0.895554 -0.228689 0.509688 0.117 Uiso 1 1 calc R U . . .
C62 C 0.9297(5) -0.1227(3) 0.51827(18) 0.0976(11) Uani 1 1 d G . . . .
H62 H 1.023152 -0.140321 0.515258 0.117 Uiso 1 1 calc R U . . .
C63 C 0.8677(6) -0.0440(3) 0.52606(18) 0.0976(11) Uani 1 1 d G . . . .
H63 H 0.919207 -0.008378 0.528305 0.117 Uiso 1 1 calc R U . . .
C64 C 0.9450(6) 0.1716(4) 0.61292(19) 0.0635(15) Uani 1 1 d . . . . .
C65 C 0.9672(8) 0.1075(5) 0.5845(2) 0.082(2) Uani 1 1 d . . . . .
H65A H 0.892507 0.121018 0.566222 0.123 Uiso 1 1 calc R U . . .
H65B H 0.973723 0.056078 0.598621 0.123 Uiso 1 1 calc R U . . .
H65C H 1.049531 0.104565 0.570521 0.123 Uiso 1 1 calc R U . . .
C66 C 0.9451(9) 0.2497(6) 0.5896(3) 0.095(3) Uani 1 1 d . . . . .
H66A H 1.028300 0.241976 0.575540 0.142 Uiso 1 1 calc R U . . .
H66B H 0.936987 0.291197 0.607182 0.142 Uiso 1 1 calc R U . . .
H66C H 0.870179 0.265591 0.571416 0.142 Uiso 1 1 calc R U . . .
C67 C 1.0608(7) 0.1476(7) 0.6424(3) 0.110(3) Uani 1 1 d . . . . .
H67A H 1.071954 0.093207 0.653546 0.165 Uiso 1 1 calc R U . . .
H67B H 1.041363 0.183780 0.662895 0.165 Uiso 1 1 calc R U . . .
H67C H 1.142675 0.150778 0.629575 0.165 Uiso 1 1 calc R U . . .
C68 C 0.5563(8) 0.0652(4) 0.6632(2) 0.0690(16) Uani 1 1 d . . . . .
C69 C 0.4085(9) 0.0985(6) 0.6728(3) 0.106(3) Uani 1 1 d . . . . .
H69A H 0.364170 0.057006 0.671573 0.158 Uiso 1 1 calc R U . . .
H69B H 0.366821 0.143421 0.654217 0.158 Uiso 1 1 calc R U . . .
H69C H 0.400461 0.116418 0.698770 0.158 Uiso 1 1 calc R U . . .
C70 C 0.6275(11) 0.0037(5) 0.6955(3) 0.105(3) Uani 1 1 d . . . . .
H70A H 0.617831 0.028563 0.719855 0.157 Uiso 1 1 calc R U . . .
H70B H 0.721842 -0.016169 0.689567 0.157 Uiso 1 1 calc R U . . .
H70C H 0.588260 -0.040493 0.697855 0.157 Uiso 1 1 calc R U . . .
C71 C 0.5633(11) 0.0241(5) 0.6254(2) 0.097(3) Uani 1 1 d . . . . .
H71A H 0.509940 -0.013230 0.627843 0.145 Uiso 1 1 calc R U . . .
H71B H 0.655713 -0.004632 0.620479 0.145 Uiso 1 1 calc R U . . .
H71C H 0.528737 0.064310 0.604016 0.145 Uiso 1 1 calc R U . . .
C72 C 1.1919(7) 0.1521(4) 0.9145(2) 0.0687(16) Uani 1 1 d . . . . .
C73 C 1.2686(8) 0.0646(5) 0.9081(3) 0.103(3) Uani 1 1 d . . . . .
H73A H 1.249831 0.053292 0.882135 0.155 Uiso 1 1 calc R U . . .
H73B H 1.240283 0.028673 0.927038 0.155 Uiso 1 1 calc R U . . .
H73C H 1.364097 0.056842 0.911151 0.155 Uiso 1 1 calc R U . . .
C74 C 1.2496(9) 0.2060(6) 0.8878(3) 0.103(3) Uani 1 1 d . . . . .
H74A H 1.345026 0.193694 0.892871 0.154 Uiso 1 1 calc R U . . .
H74B H 1.206130 0.261474 0.892252 0.154 Uiso 1 1 calc R U . . .
H74C H 1.234728 0.197649 0.861020 0.154 Uiso 1 1 calc R U . . .
C75 C 1.2058(8) 0.1692(6) 0.9564(2) 0.092(2) Uani 1 1 d . . . . .
H75A H 1.164475 0.136229 0.973383 0.139 Uiso 1 1 calc R U . . .
H75B H 1.161836 0.225336 0.959269 0.139 Uiso 1 1 calc R U . . .
H75C H 1.300048 0.156911 0.963198 0.139 Uiso 1 1 calc R U . . .
C76 C 0.7691(7) 0.0657(5) 0.9395(2) 0.0794(19) Uani 1 1 d D . . . .
C77 C 0.825(2) -0.0187(8) 0.9262(7) 0.120(3) Uani 0.509(6) 1 d D . P A 1
H77A H 0.783477 -0.054974 0.940932 0.181 Uiso 0.509(6) 1 calc R U P A 1
H77B H 0.920894 -0.036953 0.930358 0.181 Uiso 0.509(6) 1 calc R U P A 1
H77C H 0.804569 -0.017657 0.898753 0.181 Uiso 0.509(6) 1 calc R U P A 1
C78 C 0.6187(12) 0.0833(15) 0.9330(8) 0.120(3) Uani 0.509(6) 1 d D . P A 1
H78A H 0.600741 0.078010 0.906082 0.181 Uiso 0.509(6) 1 calc R U P A 1
H78B H 0.573768 0.137454 0.939308 0.181 Uiso 0.509(6) 1 calc R U P A 1
H78C H 0.585745 0.045576 0.949632 0.181 Uiso 0.509(6) 1 calc R U P A 1
C79 C 0.795(2) 0.0602(14) 0.9835(3) 0.120(3) Uani 0.509(6) 1 d D . P A 1
H79A H 0.724165 0.044598 0.997385 0.181 Uiso 0.509(6) 1 calc R U P A 1
H79B H 0.798400 0.111969 0.990901 0.181 Uiso 0.509(6) 1 calc R U P A 1
H79C H 0.880512 0.020534 0.990049 0.181 Uiso 0.509(6) 1 calc R U P A 1
C80 C 0.1770(10) 0.6957(7) 0.9624(3) 0.140(5) Uani 1 1 d D . . . .
C81 C 0.2012(13) 0.7098(13) 1.0034(3) 0.201(9) Uani 1 1 d D . . . .
H81A H 0.255210 0.660304 1.016932 0.302 Uiso 1 1 calc R U . . .
H81B H 0.116054 0.727850 1.016359 0.302 Uiso 1 1 calc R U . . .
H81C H 0.247967 0.750418 1.003475 0.302 Uiso 1 1 calc R U . . .
C82 C 0.083(2) 0.7837(10) 0.9541(7) 0.267(13) Uani 1 1 d D . . . .
H82A H 0.050823 0.791731 0.927441 0.401 Uiso 1 1 calc R U . . .
H82B H 0.007892 0.792396 0.971557 0.401 Uiso 1 1 calc R U . . .
H82C H 0.133442 0.821396 0.958128 0.401 Uiso 1 1 calc R U . . .
C83 C 0.0757(11) 0.6566(9) 0.9501(4) 0.141(5) Uani 1 1 d D . . . .
H83A H 0.049422 0.674691 0.923271 0.212 Uiso 1 1 calc R U . . .
H83B H -0.002386 0.671021 0.966473 0.212 Uiso 1 1 calc R U . . .
H83C H 0.114404 0.598900 0.952594 0.212 Uiso 1 1 calc R U . . .
C84 C 0.5709(8) 0.7955(5) 0.9187(2) 0.083(2) Uani 1 1 d . . . . .
C85 C 0.5511(16) 0.8531(8) 0.8828(3) 0.143(5) Uani 1 1 d . . . . .
H85A H 0.519853 0.829954 0.861536 0.215 Uiso 1 1 calc R U . . .
H85B H 0.635541 0.863366 0.875882 0.215 Uiso 1 1 calc R U . . .
H85C H 0.485283 0.902986 0.887751 0.215 Uiso 1 1 calc R U . . .
C86 C 0.7149(11) 0.7487(9) 0.9212(6) 0.197(9) Uani 1 1 d . . . . .
H86A H 0.724426 0.697639 0.936047 0.296 Uiso 1 1 calc R U . . .
H86B H 0.765189 0.778480 0.933904 0.296 Uiso 1 1 calc R U . . .
H86C H 0.749031 0.739449 0.895245 0.296 Uiso 1 1 calc R U . . .
C87 C 0.5359(14) 0.8450(8) 0.9528(3) 0.138(5) Uani 1 1 d . . . . .
H87A H 0.442740 0.876889 0.950685 0.207 Uiso 1 1 calc R U . . .
H87B H 0.592703 0.880273 0.953163 0.207 Uiso 1 1 calc R U . . .
H87C H 0.549595 0.809946 0.976679 0.207 Uiso 1 1 calc R U . . .
C88 C 0.2939(9) 0.8361(4) 0.6300(3) 0.090(2) Uani 1 1 d D . . . .
C89 C 0.242(2) 0.8631(13) 0.5841(7) 0.119(3) Uani 0.509(6) 1 d . . P A 1
H89A H 0.262072 0.816029 0.569708 0.179 Uiso 0.509(6) 1 calc R U P A 1
H89B H 0.288623 0.900174 0.572524 0.179 Uiso 0.509(6) 1 calc R U P A 1
H89C H 0.146619 0.889010 0.583447 0.179 Uiso 0.509(6) 1 calc R U P A 1
C90 C 0.252(3) 0.9144(12) 0.6474(7) 0.119(3) Uani 0.509(6) 1 d . . P A 1
H90A H 0.155289 0.934465 0.647080 0.179 Uiso 0.509(6) 1 calc R U P A 1
H90B H 0.289126 0.952487 0.632385 0.179 Uiso 0.509(6) 1 calc R U P A 1
H90C H 0.285446 0.907181 0.673923 0.179 Uiso 0.509(6) 1 calc R U P A 1
C91 C 0.441(2) 0.8104(13) 0.6241(8) 0.119(3) Uani 0.509(6) 1 d . . P A 1
H91A H 0.487061 0.804302 0.648872 0.179 Uiso 0.509(6) 1 calc R U P A 1
H91B H 0.466133 0.850538 0.606895 0.179 Uiso 0.509(6) 1 calc R U P A 1
H91C H 0.466321 0.759610 0.612528 0.179 Uiso 0.509(6) 1 calc R U P A 1
C92 C -0.1062(7) 0.7262(6) 0.6501(3) 0.091(2) Uani 1 1 d D . . . .
C93 C -0.163(2) 0.6611(16) 0.6744(7) 0.120(3) Uani 0.509(6) 1 d . . P A 1
H93A H -0.117052 0.608052 0.666812 0.180 Uiso 0.509(6) 1 calc R U P A 1
H93B H -0.258263 0.672801 0.669264 0.180 Uiso 0.509(6) 1 calc R U P A 1
H93C H -0.147933 0.662814 0.701937 0.180 Uiso 0.509(6) 1 calc R U P A 1
C94 C -0.125(2) 0.7125(16) 0.6087(7) 0.120(3) Uani 0.509(6) 1 d . . P A 1
H94A H -0.210508 0.702384 0.605553 0.180 Uiso 0.509(6) 1 calc R U P A 1
H94B H -0.053388 0.666596 0.601705 0.180 Uiso 0.509(6) 1 calc R U P A 1
H94C H -0.121906 0.759625 0.592117 0.180 Uiso 0.509(6) 1 calc R U P A 1
C95 C -0.2011(19) 0.7998(15) 0.6684(7) 0.120(3) Uani 0.509(6) 1 d . . P A 1
H95A H -0.172583 0.800611 0.694965 0.180 Uiso 0.509(6) 1 calc R U P A 1
H95B H -0.292150 0.795915 0.668279 0.180 Uiso 0.509(6) 1 calc R U P A 1
H95C H -0.197792 0.848727 0.653443 0.180 Uiso 0.509(6) 1 calc R U P A 1
C1A C 0.8836(15) 0.4470(8) 0.6998(5) 0.345(8) Uani 1 1 d DG . . . .
C6A C 0.933(2) 0.4593(11) 0.7352(5) 0.345(8) Uani 1 1 d DG . . . .
H6A H 0.874032 0.479622 0.755009 0.414 Uiso 1 1 calc R U . . .
C5A C 1.071(2) 0.4415(12) 0.7412(6) 0.345(8) Uani 1 1 d G . . . .
H5A H 1.104513 0.449741 0.765138 0.414 Uiso 1 1 calc R U . . .
C4A C 1.1586(15) 0.4114(11) 0.7119(8) 0.345(8) Uani 1 1 d G . . . .
H4A H 1.251600 0.399341 0.716006 0.414 Uiso 1 1 calc R U . . .
C3A C 1.109(2) 0.3992(12) 0.6766(7) 0.345(8) Uani 1 1 d G . . . .
H3A H 1.168209 0.378823 0.656746 0.414 Uiso 1 1 calc R U . . .
C2A C 0.971(2) 0.4170(11) 0.6705(5) 0.345(8) Uani 1 1 d DG . . . .
H2A H 0.937729 0.408703 0.646616 0.414 Uiso 1 1 calc R U . . .
C1B C 0.2913(14) 0.3970(6) 0.9366(5) 0.291(6) Uani 1 1 d DG . . . .
C2B C 0.3092(16) 0.4113(8) 0.8970(5) 0.291(6) Uani 1 1 d DG . . . .
H2B H 0.396115 0.398846 0.886757 0.349 Uiso 1 1 calc R U . . .
C3B C 0.199(2) 0.4441(9) 0.8724(4) 0.291(6) Uani 1 1 d G . . . .
H3B H 0.210841 0.453758 0.845672 0.349 Uiso 1 1 calc R U . . .
C4B C 0.0702(18) 0.4625(8) 0.8875(6) 0.291(6) Uani 1 1 d G . . . .
H4B H -0.004552 0.484660 0.870957 0.349 Uiso 1 1 calc R U . . .
C5B C 0.0522(14) 0.4482(9) 0.9271(7) 0.291(6) Uani 1 1 d G . . . .
H5B H -0.034674 0.460651 0.937327 0.349 Uiso 1 1 calc R U . . .
C6B C 0.1628(18) 0.4154(8) 0.9516(5) 0.291(6) Uani 1 1 d DG . . . .
H6B H 0.150599 0.405739 0.978414 0.349 Uiso 1 1 calc R U . . .
C1C C 1.0348(12) -0.0612(6) 0.7651(4) 0.294(8) Uani 1 1 d DG . . . .
C6C C 0.9460(11) -0.0151(6) 0.7902(5) 0.294(8) Uani 1 1 d DG . . . .
H6C H 0.862820 0.018562 0.780787 0.353 Uiso 1 1 calc R U . . .
C5C C 0.9802(16) -0.0188(8) 0.8292(5) 0.294(8) Uani 1 1 d G . . . .
H5C H 0.920120 0.012394 0.846170 0.353 Uiso 1 1 calc R U . . .
C4C C 1.1032(18) -0.0686(9) 0.8431(5) 0.294(8) Uani 1 1 d G . . . .
H4C H 1.126318 -0.071069 0.869475 0.353 Uiso 1 1 calc R U . . .
C3C C 1.1920(13) -0.1147(8) 0.8180(6) 0.294(8) Uani 1 1 d G . . . .
H3C H 1.275217 -0.148365 0.827397 0.353 Uiso 1 1 calc R U . . .
C2C C 1.1578(12) -0.1110(6) 0.7790(5) 0.294(8) Uani 1 1 d DG . . . .
H2C H 1.217920 -0.142197 0.762014 0.353 Uiso 1 1 calc R U . . .
C7A C 0.7422(16) 0.4656(13) 0.6935(9) 0.345(8) Uani 1 1 d D . . . .
H7AA H 0.707125 0.428753 0.710002 0.517 Uiso 1 1 calc R U . . .
H7AB H 0.724298 0.460701 0.666510 0.517 Uiso 1 1 calc R U . . .
H7AC H 0.699239 0.520091 0.699740 0.517 Uiso 1 1 calc R U . . .
C7B C 0.3989(19) 0.3650(10) 0.9606(7) 0.291(6) Uani 1 1 d D . . . .
H7BA H 0.388324 0.317599 0.975497 0.436 Uiso 1 1 calc R U . . .
H7BB H 0.405550 0.404113 0.978194 0.436 Uiso 1 1 calc R U . . .
H7BC H 0.479721 0.350514 0.945371 0.436 Uiso 1 1 calc R U . . .
C7C C 1.0008(19) -0.0573(10) 0.7270(5) 0.294(8) Uani 1 1 d D . . . .
H7CA H 0.984845 -0.107310 0.721494 0.441 Uiso 1 1 calc R U . . .
H7CB H 1.073113 -0.048394 0.711027 0.441 Uiso 1 1 calc R U . . .
H7CC H 0.920013 -0.013473 0.721376 0.441 Uiso 1 1 calc R U . . .
C7E C 0.1503(17) 0.1504(18) 0.7608(4) 0.348(10) Uani 1 1 d D . . . .
H7EA H 0.095627 0.130846 0.779918 0.522 Uiso 1 1 calc R U . . .
H7EB H 0.157789 0.120941 0.737960 0.522 Uiso 1 1 calc R U . . .
H7EC H 0.108938 0.206974 0.753633 0.522 Uiso 1 1 calc R U . . .
C1D C 0.0192(12) 0.4814(9) 0.5246(5) 0.147(5) Uani 0.5 1 d DG . P B -1
C2D C -0.0503(13) 0.5623(9) 0.5238(6) 0.147(5) Uani 0.5 1 d DG . P B -1
H2D H -0.067610 0.587390 0.547064 0.176 Uiso 0.5 1 calc R U P B -1
C3D C -0.0943(12) 0.6062(8) 0.4885(7) 0.147(5) Uani 0.5 1 d G . P B -1
H3D H -0.141319 0.660915 0.487973 0.176 Uiso 0.5 1 calc R U P B -1
C4D C -0.0687(13) 0.5691(11) 0.4541(6) 0.147(5) Uani 0.5 1 d G . P B -1
H4D H -0.098484 0.598749 0.430304 0.176 Uiso 0.5 1 calc R U P B -1
C5D C 0.0008(14) 0.4881(11) 0.4550(5) 0.147(5) Uani 0.5 1 d G . P B -1
H5D H 0.018060 0.463057 0.431727 0.176 Uiso 0.5 1 calc R U P B -1
C6D C 0.0448(13) 0.4443(8) 0.4902(6) 0.147(5) Uani 0.5 1 d DG . P B -1
H6D H 0.091771 0.389531 0.490819 0.176 Uiso 0.5 1 calc R U P B -1
C7D C 0.0606(15) 0.4402(12) 0.5596(6) 0.147(5) Uani 0.5 1 d D . P B -1
H7DA H 0.157252 0.428107 0.562011 0.220 Uiso 0.5 1 calc R U P B -1
H7DB H 0.035726 0.390694 0.561593 0.220 Uiso 0.5 1 calc R U P B -1
H7DC H 0.018532 0.472593 0.580277 0.220 Uiso 0.5 1 calc R U P B -1
C1E C 0.2740(15) 0.1398(11) 0.7761(3) 0.348(10) Uani 1 1 d DG . . . .
C2E C 0.350(2) 0.0641(10) 0.7911(4) 0.348(10) Uani 1 1 d DG . . . .
H2E H 0.314805 0.020094 0.790680 0.418 Uiso 1 1 calc R U . . .
C3E C 0.4764(19) 0.0534(12) 0.8067(4) 0.348(10) Uani 1 1 d G . . . .
H3E H 0.527507 0.002169 0.816875 0.418 Uiso 1 1 calc R U . . .
C4E C 0.5278(15) 0.1184(17) 0.8073(4) 0.348(10) Uani 1 1 d G . . . .
H4E H 0.613596 0.111138 0.817894 0.418 Uiso 1 1 calc R U . . .
C5E C 0.452(2) 0.1941(14) 0.7923(5) 0.348(10) Uani 1 1 d G . . . .
H5E H 0.486984 0.238032 0.792719 0.418 Uiso 1 1 calc R U . . .
C6E C 0.325(2) 0.2048(9) 0.7767(4) 0.348(10) Uani 1 1 d DG . . . .
H6E H 0.274281 0.255958 0.766523 0.418 Uiso 1 1 calc R U . . .
C79A C 0.8655(19) -0.0181(8) 0.9490(8) 0.120(3) Uani 0.491(6) 1 d D . P A 2
H79D H 0.815830 -0.057474 0.950162 0.181 Uiso 0.491(6) 1 calc R U P A 2
H79E H 0.909030 -0.020385 0.973886 0.181 Uiso 0.491(6) 1 calc R U P A 2
H79F H 0.932639 -0.029721 0.928971 0.181 Uiso 0.491(6) 1 calc R U P A 2
C78A C 0.6356(16) 0.1186(12) 0.9547(7) 0.120(3) Uani 0.491(6) 1 d D . P A 2
H78D H 0.575601 0.086052 0.960831 0.181 Uiso 0.491(6) 1 calc R U P A 2
H78E H 0.594514 0.161131 0.934828 0.181 Uiso 0.491(6) 1 calc R U P A 2
H78F H 0.652957 0.141870 0.977814 0.181 Uiso 0.491(6) 1 calc R U P A 2
C77A C 0.701(2) 0.0327(15) 0.9079(5) 0.120(3) Uani 0.491(6) 1 d D . P A 2
H77D H 0.769686 -0.003256 0.893375 0.181 Uiso 0.491(6) 1 calc R U P A 2
H77E H 0.649379 0.076776 0.890429 0.181 Uiso 0.491(6) 1 calc R U P A 2
H77F H 0.642900 0.003658 0.920074 0.181 Uiso 0.491(6) 1 calc R U P A 2
C93A C -0.094(2) 0.6695(14) 0.6181(6) 0.120(3) Uani 0.491(6) 1 d D . P A 2
H93D H -0.047300 0.687451 0.596158 0.180 Uiso 0.491(6) 1 calc R U P A 2
H93E H -0.182181 0.669458 0.609828 0.180 Uiso 0.491(6) 1 calc R U P A 2
H93F H -0.043126 0.615697 0.627885 0.180 Uiso 0.491(6) 1 calc R U P A 2
C95A C -0.1799(19) 0.7080(17) 0.6864(5) 0.120(3) Uani 0.491(6) 1 d D . P A 2
H95D H -0.138704 0.653210 0.696959 0.180 Uiso 0.491(6) 1 calc R U P A 2
H95E H -0.273013 0.714792 0.679884 0.180 Uiso 0.491(6) 1 calc R U P A 2
H95F H -0.175024 0.744422 0.705641 0.180 Uiso 0.491(6) 1 calc R U P A 2
C94A C -0.1808(19) 0.8094(9) 0.6306(7) 0.120(3) Uani 0.491(6) 1 d D . P A 2
H94D H -0.183849 0.849833 0.648365 0.180 Uiso 0.491(6) 1 calc R U P A 2
H94E H -0.271330 0.810353 0.623813 0.180 Uiso 0.491(6) 1 calc R U P A 2
H94F H -0.134078 0.820343 0.607258 0.180 Uiso 0.491(6) 1 calc R U P A 2
C89A C 0.405(2) 0.7887(12) 0.6049(7) 0.119(3) Uani 0.491(6) 1 d D . P A 2
H89D H 0.448084 0.736681 0.618413 0.179 Uiso 0.491(6) 1 calc R U P A 2
H89E H 0.471393 0.817790 0.600086 0.179 Uiso 0.491(6) 1 calc R U P A 2
H89F H 0.367819 0.781633 0.580445 0.179 Uiso 0.491(6) 1 calc R U P A 2
C90A C 0.1898(19) 0.9059(10) 0.6088(7) 0.119(3) Uani 0.491(6) 1 d D . P A 2
H90D H 0.140170 0.885749 0.590517 0.179 Uiso 0.491(6) 1 calc R U P A 2
H90E H 0.234189 0.941494 0.594850 0.179 Uiso 0.491(6) 1 calc R U P A 2
H90F H 0.128628 0.934988 0.627414 0.179 Uiso 0.491(6) 1 calc R U P A 2
C91A C 0.364(2) 0.8645(13) 0.6625(5) 0.119(3) Uani 0.491(6) 1 d D . P A 2
H91D H 0.299780 0.884354 0.682461 0.179 Uiso 0.491(6) 1 calc R U P A 2
H91E H 0.400030 0.907086 0.651823 0.179 Uiso 0.491(6) 1 calc R U P A 2
H91F H 0.436297 0.819996 0.673702 0.179 Uiso 0.491(6) 1 calc R U P A 2
C7F C -0.464(2) 0.8158(19) 0.7566(5) 0.442(16) Uani 1 1 d D . . . .
H7FA H -0.520349 0.782708 0.750770 0.662 Uiso 1 1 calc R U . . .
H7FB H -0.441164 0.841890 0.732646 0.662 Uiso 1 1 calc R U . . .
H7FC H -0.511432 0.856117 0.773358 0.662 Uiso 1 1 calc R U . . .
C1F C -0.3504(18) 0.7694(11) 0.7748(4) 0.442(16) Uani 1 1 d DG . . . .
C6F C -0.334(2) 0.6880(12) 0.7836(5) 0.442(16) Uani 1 1 d DG . . . .
H6F H -0.401417 0.665445 0.776961 0.530 Uiso 1 1 calc R U . . .
C5F C -0.217(3) 0.6400(10) 0.8023(6) 0.442(16) Uani 1 1 d G . . . .
H5F H -0.206228 0.585006 0.808264 0.530 Uiso 1 1 calc R U . . .
C4F C -0.117(2) 0.6734(17) 0.8121(5) 0.442(16) Uani 1 1 d G . . . .
H4F H -0.038724 0.640978 0.824728 0.530 Uiso 1 1 calc R U . . .
C3F C -0.134(2) 0.7548(19) 0.8032(5) 0.442(16) Uani 1 1 d G . . . .
H3F H -0.066408 0.777390 0.809890 0.530 Uiso 1 1 calc R U . . .
C2F C -0.250(2) 0.8028(11) 0.7846(5) 0.442(16) Uani 1 1 d DG . . . .
H2F H -0.261596 0.857831 0.778588 0.530 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
Pt1 N1 2.030(4) . ?
Pt1 N2 2.013(4) . ?
Pt1 N3 2.026(4) . ?
Pt1 N4 1.999(4) . ?
Pt2 Cl1 2.3031(15) . ?
Pt2 Cl2 2.2823(16) . ?
Pt2 N5 1.999(4) . ?
Pt2 N7 1.967(4) . ?
N1 C1 1.390(6) . ?
N1 C18 1.388(6) . ?
N2 C13 1.375(6) . ?
N2 C16 1.365(7) . ?
N3 C8 1.379(7) . ?
N3 C11 1.370(7) . ?
N4 C3 1.370(6) . ?
N4 C6 1.379(6) . ?
N5 C28 1.401(6) . ?
N5 C29 1.328(6) . ?
N6 C22 1.452(6) . ?
N6 C23 1.373(6) . ?
N6 C29 1.347(6) . ?
N7 C57 1.140(8) . ?
C1 C2 1.381(6) . ?
C1 C32 1.464(6) . ?
C2 C3 1.396(7) . ?
C2 C33 1.497(7) . ?
C3 C4 1.442(7) . ?
C4 H4 0.9400 . ?
C4 C5 1.346(8) . ?
C5 H5 0.9400 . ?
C5 C6 1.438(8) . ?
C6 C7 1.384(8) . ?
C7 C8 1.388(8) . ?
C7 C39 1.492(8) . ?
C8 C9 1.433(8) . ?
C9 H9 0.9400 . ?
C9 C10 1.345(9) . ?
C10 H10 0.9400 . ?
C10 C11 1.444(8) . ?
C11 C12 1.380(8) . ?
C12 C13 1.372(8) . ?
C12 C45 1.505(7) . ?
C13 C14 1.437(8) . ?
C14 H14 0.9400 . ?
C14 C15 1.343(9) . ?
C15 H15 0.9400 . ?
C15 C16 1.441(7) . ?
C16 C17 1.380(8) . ?
C17 C18 1.400(7) . ?
C17 C51 1.489(7) . ?
C18 C19 1.451(7) . ?
C19 C20 1.405(7) . ?
C19 C32 1.415(6) . ?
C20 H20 0.9400 . ?
C20 C21 1.365(7) . ?
C21 C22 1.509(7) . ?
C21 C30 1.408(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.393(7) . ?
C23 C28 1.397(7) . ?
C24 H24 0.9400 . ?
C24 C25 1.377(8) . ?
C25 H25 0.9400 . ?
C25 C26 1.380(9) . ?
C26 H26 0.9400 . ?
C26 C27 1.386(8) . ?
C27 H27 0.9400 . ?
C27 C28 1.402(7) . ?
C29 C30 1.472(6) . ?
C30 C31 1.381(7) . ?
C31 H31 0.9400 . ?
C31 C32 1.409(6) . ?
C33 C34 1.376(8) . ?
C33 C38 1.390(8) . ?
C34 H34 0.9400 . ?
C34 C35 1.396(7) . ?
C35 C36 1.398(8) . ?
C35 C64 1.536(8) . ?
C36 H36 0.9400 . ?
C36 C37 1.384(8) . ?
C37 C38 1.400(7) . ?
C37 C68 1.542(8) . ?
C38 H38 0.9400 . ?
C39 C40 1.386(8) . ?
C39 C44 1.386(9) . ?
C40 H40 0.9400 . ?
C40 C41 1.396(8) . ?
C41 C42 1.396(9) . ?
C41 C72 1.547(8) . ?
C42 H42 0.9400 . ?
C42 C43 1.388(8) . ?
C43 C44 1.398(8) . ?
C43 C76 1.537(10) . ?
C44 H44 0.9400 . ?
C45 C46 1.372(9) . ?
C45 C50 1.373(9) . ?
C46 H46 0.9400 . ?
C46 C47 1.408(9) . ?
C47 C48 1.371(10) . ?
C47 C80 1.518(11) . ?
C48 H48 0.9400 . ?
C48 C49 1.382(9) . ?
C49 C50 1.409(8) . ?
C49 C84 1.541(10) . ?
C50 H50 0.9400 . ?
C51 C52 1.375(9) . ?
C51 C56 1.393(8) . ?
C52 H52 0.9400 . ?
C52 C53 1.398(8) . ?
C53 C54 1.370(9) . ?
C53 C88 1.534(11) . ?
C54 H54 0.9400 . ?
C54 C55 1.417(10) . ?
C55 C56 1.384(8) . ?
C55 C92 1.518(9) . ?
C56 H56 0.9400 . ?
C57 C58 1.407(7) . ?
C58 C59 1.3900 . ?
C58 C63 1.3900 . ?
C59 H59 0.9400 . ?
C59 C60 1.3900 . ?
C60 H60 0.9400 . ?
C60 C61 1.3900 . ?
C61 H61 0.9400 . ?
C61 C62 1.3900 . ?
C62 H62 0.9400 . ?
C62 C63 1.3900 . ?
C63 H63 0.9400 . ?
C64 C65 1.519(9) . ?
C64 C66 1.524(11) . ?
C64 C67 1.529(10) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 H66C 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 C69 1.526(12) . ?
C68 C70 1.518(11) . ?
C68 C71 1.536(10) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 H71C 0.9700 . ?
C72 C73 1.541(11) . ?
C72 C74 1.504(11) . ?
C72 C75 1.521(10) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 C77 1.532(10) . ?
C76 C78 1.523(9) . ?
C76 C79 1.540(9) . ?
C76 C79A 1.531(10) . ?
C76 C78A 1.546(10) . ?
C76 C77A 1.544(9) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 H78C 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C80 C81 1.494(8) . ?
C80 C82 1.571(9) . ?
C80 C83 1.496(8) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C84 C85 1.506(14) . ?
C84 C86 1.488(14) . ?
C84 C87 1.504(11) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 H85C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C88 C89 1.66(2) . ?
C88 C90 1.49(2) . ?
C88 C91 1.49(2) . ?
C88 C89A 1.527(10) . ?
C88 C90A 1.518(9) . ?
C88 C91A 1.539(10) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
C92 C93 1.60(3) . ?
C92 C94 1.49(2) . ?
C92 C95 1.56(2) . ?
C92 C93A 1.530(10) . ?
C92 C95A 1.521(10) . ?
C92 C94A 1.539(9) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 H93C 0.9700 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 H94C 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 H95C 0.9700 . ?
C1A C6A 1.3900 . ?
C1A C2A 1.3900 . ?
C1A C7A 1.430(4) . ?
C6A H6A 0.9400 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9400 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9400 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9400 . ?
C3A C2A 1.3900 . ?
C2A H2A 0.9400 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B C7B 1.358(6) . ?
C2B H2B 0.9400 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9400 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9400 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9400 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9400 . ?
C1C C6C 1.3900 . ?
C1C C2C 1.3900 . ?
C1C C7C 1.357(6) . ?
C6C H6C 0.9400 . ?
C6C C5C 1.3900 . ?
C5C H5C 0.9400 . ?
C5C C4C 1.3900 . ?
C4C H4C 0.9400 . ?
C4C C3C 1.3900 . ?
C3C H3C 0.9400 . ?
C3C C2C 1.3900 . ?
C2C H2C 0.9400 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A H7AC 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B H7BC 0.9700 . ?
C7C H7CA 0.9700 . ?
C7C H7CB 0.9700 . ?
C7C H7CC 0.9700 . ?
C7E H7EA 0.9700 . ?
C7E H7EB 0.9700 . ?
C7E H7EC 0.9700 . ?
C7E C1E 1.355(6) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D C7D 1.360(6) . ?
C2D H2D 0.9400 . ?
C2D C3D 1.3900 . ?
C3D H3D 0.9400 . ?
C3D C4D 1.3900 . ?
C4D H4D 0.9400 . ?
C4D C5D 1.3900 . ?
C5D H5D 0.9400 . ?
C5D C6D 1.3900 . ?
C6D H6D 0.9400 . ?
C7D H7DA 0.9700 . ?
C7D H7DB 0.9700 . ?
C7D H7DC 0.9700 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C2E H2E 0.9400 . ?
C2E C3E 1.3900 . ?
C3E H3E 0.9400 . ?
C3E C4E 1.3900 . ?
C4E H4E 0.9400 . ?
C4E C5E 1.3900 . ?
C5E H5E 0.9400 . ?
C5E C6E 1.3900 . ?
C6E H6E 0.9400 . ?
C79A H79D 0.9700 . ?
C79A H79E 0.9700 . ?
C79A H79F 0.9700 . ?
C78A H78D 0.9700 . ?
C78A H78E 0.9700 . ?
C78A H78F 0.9700 . ?
C77A H77D 0.9700 . ?
C77A H77E 0.9700 . ?
C77A H77F 0.9700 . ?
C93A H93D 0.9700 . ?
C93A H93E 0.9700 . ?
C93A H93F 0.9700 . ?
C95A H95D 0.9700 . ?
C95A H95E 0.9700 . ?
C95A H95F 0.9700 . ?
C94A H94D 0.9700 . ?
C94A H94E 0.9700 . ?
C94A H94F 0.9700 . ?
C89A H89D 0.9700 . ?
C89A H89E 0.9700 . ?
C89A H89F 0.9700 . ?
C90A H90D 0.9700 . ?
C90A H90E 0.9700 . ?
C90A H90F 0.9700 . ?
C91A H91D 0.9700 . ?
C91A H91E 0.9700 . ?
C91A H91F 0.9700 . ?
C7F H7FA 0.9700 . ?
C7F H7FB 0.9700 . ?
C7F H7FC 0.9700 . ?
C7F C1F 1.352(6) . ?
C1F C6F 1.3900 . ?
C1F C2F 1.3900 . ?
C6F H6F 0.9400 . ?
C6F C5F 1.3900 . ?
C5F H5F 0.9400 . ?
C5F C4F 1.3900 . ?
C4F H4F 0.9400 . ?
C4F C3F 1.3900 . ?
C3F H3F 0.9400 . ?
C3F C2F 1.3900 . ?
C2F H2F 0.9400 . ?

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
N2 Pt1 N1 91.17(16) . . ?
N2 Pt1 N3 88.74(18) . . ?
N3 Pt1 N1 178.2(2) . . ?
N4 Pt1 N1 90.17(16) . . ?
N4 Pt1 N2 177.9(2) . . ?
N4 Pt1 N3 89.98(17) . . ?
Cl2 Pt2 Cl1 179.71(7) . . ?
N5 Pt2 Cl1 90.81(12) . . ?
N5 Pt2 Cl2 89.18(12) . . ?
N7 Pt2 Cl1 87.19(16) . . ?
N7 Pt2 Cl2 92.86(17) . . ?
N7 Pt2 N5 173.83(18) . . ?
C1 N1 Pt1 127.2(3) . . ?
C18 N1 Pt1 125.4(3) . . ?
C18 N1 C1 107.4(4) . . ?
C13 N2 Pt1 127.3(4) . . ?
C16 N2 Pt1 125.5(3) . . ?
C16 N2 C13 107.1(4) . . ?
C8 N3 Pt1 126.0(4) . . ?
C11 N3 Pt1 127.2(4) . . ?
C11 N3 C8 106.8(4) . . ?
C3 N4 Pt1 126.6(3) . . ?
C3 N4 C6 106.1(4) . . ?
C6 N4 Pt1 127.3(4) . . ?
C28 N5 Pt2 121.3(3) . . ?
C29 N5 Pt2 133.0(3) . . ?
C29 N5 C28 105.6(4) . . ?
C23 N6 C22 136.5(4) . . ?
C29 N6 C22 114.3(4) . . ?
C29 N6 C23 109.2(4) . . ?
C57 N7 Pt2 171.8(5) . . ?
N1 C1 C32 109.8(4) . . ?
C2 C1 N1 124.1(4) . . ?
C2 C1 C32 126.0(4) . . ?
C1 C2 C3 125.4(5) . . ?
C1 C2 C33 121.5(4) . . ?
C3 C2 C33 113.1(4) . . ?
N4 C3 C2 126.4(4) . . ?
N4 C3 C4 110.0(5) . . ?
C2 C3 C4 123.6(5) . . ?
C3 C4 H4 126.6 . . ?
C5 C4 C3 106.8(5) . . ?
C5 C4 H4 126.6 . . ?
C4 C5 H5 126.2 . . ?
C4 C5 C6 107.5(5) . . ?
C6 C5 H5 126.2 . . ?
N4 C6 C5 109.5(5) . . ?
N4 C6 C7 126.1(5) . . ?
C7 C6 C5 124.4(5) . . ?
C6 C7 C8 123.8(5) . . ?
C6 C7 C39 117.6(5) . . ?
C8 C7 C39 118.5(5) . . ?
N3 C8 C7 126.6(5) . . ?
N3 C8 C9 109.4(5) . . ?
C7 C8 C9 124.0(5) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 C8 107.3(6) . . ?
C10 C9 H9 126.4 . . ?
C9 C10 H10 126.2 . . ?
C9 C10 C11 107.6(5) . . ?
C11 C10 H10 126.2 . . ?
N3 C11 C10 109.0(5) . . ?
N3 C11 C12 125.9(5) . . ?
C12 C11 C10 124.9(5) . . ?
C11 C12 C45 118.3(5) . . ?
C13 C12 C11 124.1(5) . . ?
C13 C12 C45 117.6(5) . . ?
N2 C13 C14 109.0(5) . . ?
C12 C13 N2 126.1(5) . . ?
C12 C13 C14 124.8(5) . . ?
C13 C14 H14 126.4 . . ?
C15 C14 C13 107.3(5) . . ?
C15 C14 H14 126.4 . . ?
C14 C15 H15 126.2 . . ?
C14 C15 C16 107.6(5) . . ?
C16 C15 H15 126.2 . . ?
N2 C16 C15 108.9(5) . . ?
N2 C16 C17 127.1(5) . . ?
C17 C16 C15 123.9(5) . . ?
C16 C17 C18 125.0(5) . . ?
C16 C17 C51 115.4(4) . . ?
C18 C17 C51 119.6(5) . . ?
N1 C18 C17 125.2(5) . . ?
N1 C18 C19 109.9(4) . . ?
C17 C18 C19 124.8(4) . . ?
C20 C19 C18 132.2(4) . . ?
C20 C19 C32 120.9(4) . . ?
C32 C19 C18 106.9(4) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 C19 117.2(4) . . ?
C21 C20 H20 121.4 . . ?
C20 C21 C22 125.7(4) . . ?
C20 C21 C30 122.2(4) . . ?
C30 C21 C22 112.1(4) . . ?
N6 C22 C21 100.0(4) . . ?
N6 C22 H22A 111.8 . . ?
N6 C22 H22B 111.8 . . ?
C21 C22 H22A 111.8 . . ?
C21 C22 H22B 111.8 . . ?
H22A C22 H22B 109.5 . . ?
N6 C23 C24 132.1(5) . . ?
N6 C23 C28 104.8(4) . . ?
C24 C23 C28 123.1(5) . . ?
C23 C24 H24 122.3 . . ?
C25 C24 C23 115.5(5) . . ?
C25 C24 H24 122.3 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.3(5) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 H26 118.7 . . ?
C25 C26 C27 122.6(5) . . ?
C27 C26 H26 118.7 . . ?
C26 C27 H27 121.9 . . ?
C26 C27 C28 116.2(5) . . ?
C28 C27 H27 121.9 . . ?
N5 C28 C27 130.6(5) . . ?
C23 C28 N5 109.2(4) . . ?
C23 C28 C27 120.2(5) . . ?
N5 C29 N6 111.2(4) . . ?
N5 C29 C30 140.0(4) . . ?
N6 C29 C30 108.8(4) . . ?
C21 C30 C29 104.8(4) . . ?
C31 C30 C21 121.9(4) . . ?
C31 C30 C29 133.0(4) . . ?
C30 C31 H31 121.8 . . ?
C30 C31 C32 116.5(4) . . ?
C32 C31 H31 121.8 . . ?
C19 C32 C1 105.9(4) . . ?
C31 C32 C1 132.9(4) . . ?
C31 C32 C19 121.2(4) . . ?
C34 C33 C2 120.6(5) . . ?
C34 C33 C38 120.5(5) . . ?
C38 C33 C2 118.4(5) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(5) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 117.7(5) . . ?
C34 C35 C64 119.3(5) . . ?
C36 C35 C64 122.9(5) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.8(5) . . ?
C37 C36 H36 118.6 . . ?
C36 C37 C38 117.8(5) . . ?
C36 C37 C68 123.0(5) . . ?
C38 C37 C68 119.0(5) . . ?
C33 C38 C37 120.4(5) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C7 121.6(6) . . ?
C44 C39 C7 118.6(5) . . ?
C44 C39 C40 119.8(5) . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.7(6) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C72 122.2(6) . . ?
C42 C41 C40 118.0(5) . . ?
C42 C41 C72 119.8(5) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 C41 122.7(5) . . ?
C43 C42 H42 118.7 . . ?
C42 C43 C44 117.5(6) . . ?
C42 C43 C76 121.4(5) . . ?
C44 C43 C76 121.1(6) . . ?
C39 C44 C43 121.3(6) . . ?
C39 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C12 120.0(6) . . ?
C46 C45 C50 120.2(6) . . ?
C50 C45 C12 119.7(6) . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(7) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 C80 121.1(7) . . ?
C48 C47 C46 117.9(6) . . ?
C48 C47 C80 120.6(6) . . ?
C47 C48 H48 118.3 . . ?
C47 C48 C49 123.3(6) . . ?
C49 C48 H48 118.3 . . ?
C48 C49 C50 117.1(6) . . ?
C48 C49 C84 122.7(6) . . ?
C50 C49 C84 120.2(6) . . ?
C45 C50 C49 121.0(6) . . ?
C45 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C52 C51 C17 119.2(5) . . ?
C52 C51 C56 120.2(5) . . ?
C56 C51 C17 120.6(6) . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.3(6) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 C88 120.4(6) . . ?
C54 C53 C52 117.5(7) . . ?
C54 C53 C88 122.0(6) . . ?
C53 C54 H54 118.5 . . ?
C53 C54 C55 123.0(6) . . ?
C55 C54 H54 118.5 . . ?
C54 C55 C92 120.4(6) . . ?
C56 C55 C54 117.4(6) . . ?
C56 C55 C92 122.1(7) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.5(6) . . ?
C55 C56 H56 119.7 . . ?
N7 C57 C58 178.4(8) . . ?
C59 C58 C57 121.0(5) . . ?
C59 C58 C63 120.0 . . ?
C63 C58 C57 118.8(5) . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C35 112.4(6) . . ?
C65 C64 C66 107.3(6) . . ?
C65 C64 C67 108.7(6) . . ?
C66 C64 C35 111.2(5) . . ?
C66 C64 C67 109.5(7) . . ?
C67 C64 C35 107.6(6) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C37 112.3(6) . . ?
C69 C68 C71 107.3(7) . . ?
C70 C68 C37 107.2(6) . . ?
C70 C68 C69 110.0(8) . . ?
C70 C68 C71 109.3(7) . . ?
C71 C68 C37 110.8(6) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C41 108.3(6) . . ?
C74 C72 C41 111.7(6) . . ?
C74 C72 C73 107.9(7) . . ?
C74 C72 C75 109.7(7) . . ?
C75 C72 C41 108.3(6) . . ?
C75 C72 C73 111.0(7) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C43 C76 C79 109.6(9) . . ?
C43 C76 C78A 106.5(10) . . ?
C43 C76 C77A 106.9(9) . . ?
C77 C76 C43 110.5(10) . . ?
C77 C76 C79 107.6(14) . . ?
C78 C76 C43 117.9(10) . . ?
C78 C76 C77 102.8(15) . . ?
C78 C76 C79 107.9(14) . . ?
C79A C76 C43 111.9(10) . . ?
C79A C76 C78A 138.3(14) . . ?
C79A C76 C77A 89.6(14) . . ?
C77A C76 C78A 94.4(14) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C47 C80 C82 108.7(10) . . ?
C81 C80 C47 111.9(8) . . ?
C81 C80 C82 91.7(13) . . ?
C81 C80 C83 124.7(11) . . ?
C83 C80 C47 117.4(7) . . ?
C83 C80 C82 95.0(13) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C49 110.7(7) . . ?
C86 C84 C49 108.7(8) . . ?
C86 C84 C85 107.8(12) . . ?
C86 C84 C87 109.6(10) . . ?
C87 C84 C49 113.0(7) . . ?
C87 C84 C85 107.0(9) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C53 C88 C89 112.3(9) . . ?
C53 C88 C91A 106.3(10) . . ?
C90 C88 C53 113.0(11) . . ?
C90 C88 C89 101.7(13) . . ?
C91 C88 C53 117.9(10) . . ?
C91 C88 C89 99.5(15) . . ?
C91 C88 C90 110.6(14) . . ?
C89A C88 C53 105.5(10) . . ?
C89A C88 C91A 106.1(15) . . ?
C90A C88 C53 111.4(10) . . ?
C90A C88 C89A 115.8(15) . . ?
C90A C88 C91A 111.1(14) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C55 C92 C93 114.1(9) . . ?
C55 C92 C95 108.7(10) . . ?
C55 C92 C93A 104.2(10) . . ?
C55 C92 C95A 110.3(10) . . ?
C55 C92 C94A 111.4(10) . . ?
C94 C92 C55 112.9(11) . . ?
C94 C92 C93 104.0(15) . . ?
C94 C92 C95 120.5(13) . . ?
C95 C92 C93 95.3(14) . . ?
C93A C92 C94A 104.5(14) . . ?
C95A C92 C93A 116.4(16) . . ?
C95A C92 C94A 109.8(14) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C92 C95 H95A 109.5 . . ?
C92 C95 H95B 109.5 . . ?
C92 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C6A C1A C2A 120.0 . . ?
C6A C1A C7A 120.1(6) . . ?
C2A C1A C7A 119.9(6) . . ?
C1A C6A H6A 120.0 . . ?
C1A C6A C5A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C7B C1B C2B 120.2(6) . . ?
C7B C1B C6B 119.8(6) . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6C C1C C2C 120.0 . . ?
C7C C1C C6C 119.7(6) . . ?
C7C C1C C2C 120.3(6) . . ?
C1C C6C H6C 120.0 . . ?
C1C C6C C5C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C C1C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C1A C7A H7AA 109.5 . . ?
C1A C7A H7AB 109.5 . . ?
C1A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C1B C7B H7BA 109.5 . . ?
C1B C7B H7BB 109.5 . . ?
C1B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C1C C7C H7CA 109.5 . . ?
C1C C7C H7CB 109.5 . . ?
C1C C7C H7CC 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
H7EA C7E H7EB 109.5 . . ?
H7EA C7E H7EC 109.5 . . ?
H7EB C7E H7EC 109.5 . . ?
C1E C7E H7EA 109.5 . . ?
C1E C7E H7EB 109.5 . . ?
C1E C7E H7EC 109.5 . . ?
C2D C1D C6D 120.0 . . ?
C7D C1D C2D 118.5(6) . . ?
C7D C1D C6D 121.5(6) . . ?
C1D C2D H2D 120.0 . . ?
C1D C2D C3D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D C2D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C1D C7D H7DA 109.5 . . ?
C1D C7D H7DB 109.5 . . ?
C1D C7D H7DC 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
C7E C1E C2E 120.2(6) . . ?
C7E C1E C6E 119.8(6) . . ?
C2E C1E C6E 120.0 . . ?
C1E C2E H2E 120.0 . . ?
C1E C2E C3E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C4E C5E H5E 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C1E C6E H6E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
C76 C79A H79D 109.5 . . ?
C76 C79A H79E 109.5 . . ?
C76 C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C76 C78A H78D 109.5 . . ?
C76 C78A H78E 109.5 . . ?
C76 C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C76 C77A H77D 109.5 . . ?
C76 C77A H77E 109.5 . . ?
C76 C77A H77F 109.5 . . ?
H77D C77A H77E 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C92 C93A H93D 109.5 . . ?
C92 C93A H93E 109.5 . . ?
C92 C93A H93F 109.5 . . ?
H93D C93A H93E 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
C92 C95A H95D 109.5 . . ?
C92 C95A H95E 109.5 . . ?
C92 C95A H95F 109.5 . . ?
H95D C95A H95E 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C92 C94A H94D 109.5 . . ?
C92 C94A H94E 109.5 . . ?
C92 C94A H94F 109.5 . . ?
H94D C94A H94E 109.5 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
C88 C89A H89D 109.5 . . ?
C88 C89A H89E 109.5 . . ?
C88 C89A H89F 109.5 . . ?
H89D C89A H89E 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
C88 C90A H90D 109.5 . . ?
C88 C90A H90E 109.5 . . ?
C88 C90A H90F 109.5 . . ?
H90D C90A H90E 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
C88 C91A H91D 109.5 . . ?
C88 C91A H91E 109.5 . . ?
C88 C91A H91F 109.5 . . ?
H91D C91A H91E 109.5 . . ?
H91D C91A H91F 109.5 . . ?
H91E C91A H91F 109.5 . . ?
H7FA C7F H7FB 109.5 . . ?
H7FA C7F H7FC 109.5 . . ?
H7FB C7F H7FC 109.5 . . ?
C1F C7F H7FA 109.5 . . ?
C1F C7F H7FB 109.5 . . ?
C1F C7F H7FC 109.5 . . ?
C7F C1F C6F 119.8(6) . . ?
C7F C1F C2F 120.2(6) . . ?
C6F C1F C2F 120.0 . . ?
C1F C6F H6F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C5F C6F H6F 120.0 . . ?
C6F C5F H5F 120.0 . . ?
C4F C5F C6F 120.0 . . ?
C4F C5F H5F 120.0 . . ?
C5F C4F H4F 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C3F C4F H4F 120.0 . . ?
C4F C3F H3F 120.0 . . ?
C2F C3F C4F 120.0 . . ?
C2F C3F H3F 120.0 . . ?
C1F C2F H2F 120.0 . . ?
C3F C2F C1F 120.0 . . ?
C3F C2F H2F 120.0 . . ?

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
Pt1 N1 C1 C2 -0.6(7) . . . . ?
Pt1 N1 C1 C32 -177.4(3) . . . . ?
Pt1 N1 C18 C17 -7.9(8) . . . . ?
Pt1 N1 C18 C19 175.8(3) . . . . ?
Pt1 N2 C13 C12 7.4(10) . . . . ?
Pt1 N2 C13 C14 -176.1(5) . . . . ?
Pt1 N2 C16 C15 176.5(5) . . . . ?
Pt1 N2 C16 C17 -6.5(10) . . . . ?
Pt1 N3 C8 C7 -2.3(10) . . . . ?
Pt1 N3 C8 C9 178.7(5) . . . . ?
Pt1 N3 C11 C10 -177.8(5) . . . . ?
Pt1 N3 C11 C12 7.3(10) . . . . ?
Pt1 N4 C3 C2 -0.1(9) . . . . ?
Pt1 N4 C3 C4 180.0(5) . . . . ?
Pt1 N4 C6 C5 178.7(5) . . . . ?
Pt1 N4 C6 C7 -1.2(10) . . . . ?
Pt2 N5 C28 C23 177.4(3) . . . . ?
Pt2 N5 C28 C27 -1.9(7) . . . . ?
Pt2 N5 C29 N6 -175.9(3) . . . . ?
Pt2 N5 C29 C30 5.3(9) . . . . ?
N1 C1 C2 C3 -2.1(9) . . . . ?
N1 C1 C2 C33 178.4(5) . . . . ?
N1 C1 C32 C19 1.4(6) . . . . ?
N1 C1 C32 C31 -179.1(5) . . . . ?
N1 C18 C19 C20 -175.3(5) . . . . ?
N1 C18 C19 C32 3.1(6) . . . . ?
N2 C13 C14 C15 -2.3(10) . . . . ?
N2 C16 C17 C18 6.5(11) . . . . ?
N2 C16 C17 C51 -172.0(6) . . . . ?
N3 C8 C9 C10 -0.8(9) . . . . ?
N3 C11 C12 C13 -2.2(11) . . . . ?
N3 C11 C12 C45 178.5(6) . . . . ?
N4 C3 C4 C5 2.9(8) . . . . ?
N4 C6 C7 C8 -3.4(11) . . . . ?
N4 C6 C7 C39 174.1(6) . . . . ?
N5 C29 C30 C21 -179.0(6) . . . . ?
N5 C29 C30 C31 6.4(10) . . . . ?
N6 C23 C24 C25 -179.1(5) . . . . ?
N6 C23 C28 N5 -1.4(5) . . . . ?
N6 C23 C28 C27 178.0(4) . . . . ?
N6 C29 C30 C21 2.2(5) . . . . ?
N6 C29 C30 C31 -172.5(5) . . . . ?
C1 N1 C18 C17 174.0(5) . . . . ?
C1 N1 C18 C19 -2.3(6) . . . . ?
C1 C2 C3 N4 2.6(10) . . . . ?
C1 C2 C3 C4 -177.5(6) . . . . ?
C1 C2 C33 C34 93.6(6) . . . . ?
C1 C2 C33 C38 -94.4(6) . . . . ?
C2 C1 C32 C19 -175.4(5) . . . . ?
C2 C1 C32 C31 4.2(9) . . . . ?
C2 C3 C4 C5 -177.0(7) . . . . ?
C2 C33 C34 C35 171.6(5) . . . . ?
C2 C33 C38 C37 -170.7(5) . . . . ?
C3 N4 C6 C5 1.1(7) . . . . ?
C3 N4 C6 C7 -178.8(7) . . . . ?
C3 C2 C33 C34 -85.9(6) . . . . ?
C3 C2 C33 C38 86.1(6) . . . . ?
C3 C4 C5 C6 -2.1(9) . . . . ?
C4 C5 C6 N4 0.7(9) . . . . ?
C4 C5 C6 C7 -179.4(7) . . . . ?
C5 C6 C7 C8 176.7(7) . . . . ?
C5 C6 C7 C39 -5.8(10) . . . . ?
C6 N4 C3 C2 177.5(6) . . . . ?
C6 N4 C3 C4 -2.4(7) . . . . ?
C6 C7 C8 N3 5.3(12) . . . . ?
C6 C7 C8 C9 -175.8(7) . . . . ?
C6 C7 C39 C40 93.7(8) . . . . ?
C6 C7 C39 C44 -86.3(8) . . . . ?
C7 C8 C9 C10 -179.9(7) . . . . ?
C7 C39 C40 C41 -179.5(5) . . . . ?
C7 C39 C44 C43 180.0(6) . . . . ?
C8 N3 C11 C10 1.1(8) . . . . ?
C8 N3 C11 C12 -173.8(7) . . . . ?
C8 C7 C39 C40 -88.6(8) . . . . ?
C8 C7 C39 C44 91.3(8) . . . . ?
C8 C9 C10 C11 1.5(9) . . . . ?
C9 C10 C11 N3 -1.7(9) . . . . ?
C9 C10 C11 C12 173.3(7) . . . . ?
C10 C11 C12 C13 -176.4(7) . . . . ?
C10 C11 C12 C45 4.3(10) . . . . ?
C11 N3 C8 C7 178.8(7) . . . . ?
C11 N3 C8 C9 -0.2(8) . . . . ?
C11 C12 C13 N2 -5.5(12) . . . . ?
C11 C12 C13 C14 178.5(7) . . . . ?
C11 C12 C45 C46 -96.4(8) . . . . ?
C11 C12 C45 C50 84.6(8) . . . . ?
C12 C13 C14 C15 174.3(8) . . . . ?
C12 C45 C46 C47 -179.9(7) . . . . ?
C12 C45 C50 C49 179.3(6) . . . . ?
C13 N2 C16 C15 -2.6(8) . . . . ?
C13 N2 C16 C17 174.4(7) . . . . ?
C13 C12 C45 C46 84.3(8) . . . . ?
C13 C12 C45 C50 -94.7(8) . . . . ?
C13 C14 C15 C16 0.6(10) . . . . ?
C14 C15 C16 N2 1.2(10) . . . . ?
C14 C15 C16 C17 -175.9(7) . . . . ?
C15 C16 C17 C18 -176.9(7) . . . . ?
C15 C16 C17 C51 4.7(10) . . . . ?
C16 N2 C13 C12 -173.5(7) . . . . ?
C16 N2 C13 C14 3.0(8) . . . . ?
C16 C17 C18 N1 1.4(10) . . . . ?
C16 C17 C18 C19 177.1(6) . . . . ?
C16 C17 C51 C52 89.1(7) . . . . ?
C16 C17 C51 C56 -92.8(7) . . . . ?
C17 C18 C19 C20 8.4(10) . . . . ?
C17 C18 C19 C32 -173.2(5) . . . . ?
C17 C51 C52 C53 176.8(5) . . . . ?
C17 C51 C56 C55 -177.3(5) . . . . ?
C18 N1 C1 C2 177.4(5) . . . . ?
C18 N1 C1 C32 0.6(6) . . . . ?
C18 C17 C51 C52 -89.4(7) . . . . ?
C18 C17 C51 C56 88.6(7) . . . . ?
C18 C19 C20 C21 179.3(5) . . . . ?
C18 C19 C32 C1 -2.7(5) . . . . ?
C18 C19 C32 C31 177.7(5) . . . . ?
C19 C20 C21 C22 -175.5(5) . . . . ?
C19 C20 C21 C30 2.2(7) . . . . ?
C20 C19 C32 C1 176.0(5) . . . . ?
C20 C19 C32 C31 -3.6(7) . . . . ?
C20 C21 C22 N6 176.6(5) . . . . ?
C20 C21 C30 C29 -178.4(4) . . . . ?
C20 C21 C30 C31 -3.1(7) . . . . ?
C21 C30 C31 C32 0.5(7) . . . . ?
C22 N6 C23 C24 3.6(9) . . . . ?
C22 N6 C23 C28 -176.6(5) . . . . ?
C22 N6 C29 N5 177.6(4) . . . . ?
C22 N6 C29 C30 -3.2(5) . . . . ?
C22 C21 C30 C29 -0.4(5) . . . . ?
C22 C21 C30 C31 174.9(4) . . . . ?
C23 N6 C22 C21 -179.2(5) . . . . ?
C23 N6 C29 N5 -1.0(5) . . . . ?
C23 N6 C29 C30 178.2(4) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C24 C23 C28 N5 178.4(4) . . . . ?
C24 C23 C28 C27 -2.2(7) . . . . ?
C24 C25 C26 C27 0.3(8) . . . . ?
C25 C26 C27 C28 -1.4(8) . . . . ?
C26 C27 C28 N5 -178.5(5) . . . . ?
C26 C27 C28 C23 2.2(7) . . . . ?
C28 N5 C29 N6 0.1(5) . . . . ?
C28 N5 C29 C30 -178.7(6) . . . . ?
C28 C23 C24 C25 1.1(7) . . . . ?
C29 N5 C28 C23 0.9(5) . . . . ?
C29 N5 C28 C27 -178.4(5) . . . . ?
C29 N6 C22 C21 2.8(5) . . . . ?
C29 N6 C23 C24 -178.3(5) . . . . ?
C29 N6 C23 C28 1.5(5) . . . . ?
C29 C30 C31 C32 174.3(5) . . . . ?
C30 C21 C22 N6 -1.3(5) . . . . ?
C30 C31 C32 C1 -176.7(5) . . . . ?
C30 C31 C32 C19 2.8(7) . . . . ?
C32 C1 C2 C3 174.2(5) . . . . ?
C32 C1 C2 C33 -5.3(8) . . . . ?
C32 C19 C20 C21 1.1(7) . . . . ?
C33 C2 C3 N4 -177.9(6) . . . . ?
C33 C2 C3 C4 2.0(9) . . . . ?
C33 C34 C35 C36 -0.8(7) . . . . ?
C33 C34 C35 C64 -176.5(5) . . . . ?
C34 C33 C38 C37 1.2(8) . . . . ?
C34 C35 C36 C37 0.8(8) . . . . ?
C34 C35 C64 C65 -170.1(6) . . . . ?
C34 C35 C64 C66 -49.7(8) . . . . ?
C34 C35 C64 C67 70.2(8) . . . . ?
C35 C36 C37 C38 0.2(8) . . . . ?
C35 C36 C37 C68 -174.5(5) . . . . ?
C36 C35 C64 C65 14.5(8) . . . . ?
C36 C35 C64 C66 134.9(6) . . . . ?
C36 C35 C64 C67 -105.2(7) . . . . ?
C36 C37 C38 C33 -1.3(8) . . . . ?
C36 C37 C68 C69 -154.5(7) . . . . ?
C36 C37 C68 C70 84.6(8) . . . . ?
C36 C37 C68 C71 -34.6(9) . . . . ?
C38 C33 C34 C35 -0.2(7) . . . . ?
C38 C37 C68 C69 30.8(9) . . . . ?
C38 C37 C68 C70 -90.1(8) . . . . ?
C38 C37 C68 C71 150.8(7) . . . . ?
C39 C7 C8 N3 -172.2(6) . . . . ?
C39 C7 C8 C9 6.7(11) . . . . ?
C39 C40 C41 C42 -0.6(9) . . . . ?
C39 C40 C41 C72 -179.5(6) . . . . ?
C40 C39 C44 C43 -0.1(9) . . . . ?
C40 C41 C42 C43 0.3(9) . . . . ?
C40 C41 C72 C73 -126.4(7) . . . . ?
C40 C41 C72 C74 -7.7(10) . . . . ?
C40 C41 C72 C75 113.2(7) . . . . ?
C41 C42 C43 C44 0.2(9) . . . . ?
C41 C42 C43 C76 179.0(6) . . . . ?
C42 C41 C72 C73 54.7(8) . . . . ?
C42 C41 C72 C74 173.4(7) . . . . ?
C42 C41 C72 C75 -65.7(8) . . . . ?
C42 C43 C44 C39 -0.3(9) . . . . ?
C42 C43 C76 C77 -66.5(13) . . . . ?
C42 C43 C76 C78 175.8(14) . . . . ?
C42 C43 C76 C79 51.9(12) . . . . ?
C42 C43 C76 C79A -29.6(14) . . . . ?
C42 C43 C76 C78A 133.8(12) . . . . ?
C42 C43 C76 C77A -126.2(12) . . . . ?
C44 C39 C40 C41 0.5(9) . . . . ?
C44 C43 C76 C77 112.3(12) . . . . ?
C44 C43 C76 C78 -5.4(16) . . . . ?
C44 C43 C76 C79 -129.3(11) . . . . ?
C44 C43 C76 C79A 149.2(13) . . . . ?
C44 C43 C76 C78A -47.4(13) . . . . ?
C44 C43 C76 C77A 52.6(13) . . . . ?
C45 C12 C13 N2 173.8(6) . . . . ?
C45 C12 C13 C14 -2.2(11) . . . . ?
C45 C46 C47 C48 1.1(12) . . . . ?
C45 C46 C47 C80 173.1(9) . . . . ?
C46 C45 C50 C49 0.3(10) . . . . ?
C46 C47 C48 C49 -0.6(12) . . . . ?
C46 C47 C80 C81 144.1(12) . . . . ?
C46 C47 C80 C82 -116.2(14) . . . . ?
C46 C47 C80 C83 -10.0(16) . . . . ?
C47 C48 C49 C50 0.0(11) . . . . ?
C47 C48 C49 C84 178.6(7) . . . . ?
C48 C47 C80 C81 -44.1(16) . . . . ?
C48 C47 C80 C82 55.6(15) . . . . ?
C48 C47 C80 C83 161.8(10) . . . . ?
C48 C49 C50 C45 0.2(10) . . . . ?
C48 C49 C84 C85 -113.5(9) . . . . ?
C48 C49 C84 C86 128.3(11) . . . . ?
C48 C49 C84 C87 6.5(12) . . . . ?
C50 C45 C46 C47 -0.9(11) . . . . ?
C50 C49 C84 C85 65.1(10) . . . . ?
C50 C49 C84 C86 -53.1(12) . . . . ?
C50 C49 C84 C87 -174.9(9) . . . . ?
C51 C17 C18 N1 179.8(5) . . . . ?
C51 C17 C18 C19 -4.5(9) . . . . ?
C51 C52 C53 C54 0.5(9) . . . . ?
C51 C52 C53 C88 -178.9(6) . . . . ?
C52 C51 C56 C55 0.8(8) . . . . ?
C52 C53 C54 C55 0.8(9) . . . . ?
C52 C53 C88 C89 142.4(11) . . . . ?
C52 C53 C88 C90 -103.3(13) . . . . ?
C52 C53 C88 C91 27.7(16) . . . . ?
C52 C53 C88 C89A 63.7(14) . . . . ?
C52 C53 C88 C90A -169.9(13) . . . . ?
C52 C53 C88 C91A -48.7(13) . . . . ?
C53 C54 C55 C56 -1.3(9) . . . . ?
C53 C54 C55 C92 -178.5(7) . . . . ?
C54 C53 C88 C89 -37.0(13) . . . . ?
C54 C53 C88 C90 77.3(14) . . . . ?
C54 C53 C88 C91 -151.7(14) . . . . ?
C54 C53 C88 C89A -115.6(13) . . . . ?
C54 C53 C88 C90A 10.8(15) . . . . ?
C54 C53 C88 C91A 132.0(12) . . . . ?
C54 C55 C56 C51 0.5(8) . . . . ?
C54 C55 C92 C93 -177.1(12) . . . . ?
C54 C55 C92 C94 64.4(14) . . . . ?
C54 C55 C92 C95 -72.1(13) . . . . ?
C54 C55 C92 C93A 94.2(13) . . . . ?
C54 C55 C92 C95A -140.2(13) . . . . ?
C54 C55 C92 C94A -18.0(14) . . . . ?
C56 C51 C52 C53 -1.2(8) . . . . ?
C56 C55 C92 C93 5.8(14) . . . . ?
C56 C55 C92 C94 -112.8(13) . . . . ?
C56 C55 C92 C95 110.7(12) . . . . ?
C56 C55 C92 C93A -83.0(13) . . . . ?
C56 C55 C92 C95A 42.7(15) . . . . ?
C56 C55 C92 C94A 164.9(12) . . . . ?
C57 C58 C59 C60 175.2(6) . . . . ?
C57 C58 C63 C62 -175.3(6) . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C58 0.0 . . . . ?
C63 C58 C59 C60 0.0 . . . . ?
C64 C35 C36 C37 176.3(5) . . . . ?
C68 C37 C38 C33 173.7(5) . . . . ?
C72 C41 C42 C43 179.2(6) . . . . ?
C76 C43 C44 C39 -179.1(6) . . . . ?
C80 C47 C48 C49 -172.7(9) . . . . ?
C84 C49 C50 C45 -178.4(6) . . . . ?
C88 C53 C54 C55 -179.8(6) . . . . ?
C92 C55 C56 C51 177.7(6) . . . . ?
C1A C6A C5A C4A 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C1C C6C C5C C4C 0.0 . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?
C6C C5C C4C C3C 0.0 . . . . ?
C5C C4C C3C C2C 0.0 . . . . ?
C4C C3C C2C C1C 0.0 . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
C7A C1A C6A C5A -179.8(3) . . . . ?
C7A C1A C2A C3A 179.8(3) . . . . ?
C7B C1B C2B C3B -180.0(3) . . . . ?
C7B C1B C6B C5B 180.0(3) . . . . ?
C7C C1C C6C C5C 180.0(2) . . . . ?
C7C C1C C2C C3C 180.0(2) . . . . ?
C7E C1E C2E C3E 179.99(9) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
C7D C1D C2D C3D -179.9(3) . . . . ?
C7D C1D C6D C5D 179.9(3) . . . . ?
C1E C2E C3E C4E 0.0 . . . . ?
C2E C1E C6E C5E 0.0 . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C3E C4E C5E C6E 0.0 . . . . ?
C4E C5E C6E C1E 0.0 . . . . ?
C6E C1E C2E C3E 0.0 . . . . ?
C7F C1F C2F C3F 179.98(9) . . . . ?
C1F C6F C5F C4F 0.0 . . . . ?
C6F C1F C2F C3F 0.0 . . . . ?
C6F C5F C4F C3F 0.0 . . . . ?
C5F C4F C3F C2F 0.0 . . . . ?
C4F C3F C2F C1F 0.0 . . . . ?
C2F C1F C6F C5F 0.0 . . . . ?

_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 1.616
_oxdiff_exptl_absorpt_empirical_full_min 0.673
####################################################################### 
# 
# 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_triclinicmono09072021
_database_code_depnum_ccdc_archive 'CCDC 2172828'
loop_
_audit_author_name
_audit_author_address
'Vladimir N. Nesterov'
;University of North Texas
United States of America
;
_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_audit_creation_date             2021-09-08
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'I, C92 H109 N6 O2 Zn, C6 H14, 2[H2O], 1[C6H14]'
_chemical_formula_sum            'C104 H141 I N6 O4 Zn'
_chemical_formula_weight         1731.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C89 H101 N6 Zn I'
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'
I I -0.3257 6.8362 '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'
Zn Zn -1.5491 0.6778 '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                   9.3273(4)
_cell_length_b                   15.4601(6)
_cell_length_c                   34.2082(10)
_cell_angle_alpha                90.976(3)
_cell_angle_beta                 92.533(3)
_cell_angle_gamma                95.704(3)
_cell_volume                     4902.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9719
_cell_measurement_temperature    220.0(8)
_cell_measurement_theta_max      74.1920
_cell_measurement_theta_min      3.1480
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    3.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark purple'
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            59348
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         4.770
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.0(8)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -42.00   0.50   10.00    --  -46.79-175.00 160.00  132
  2  ω   -103.00 -78.00   0.50   10.00    --  -46.79 175.00 167.00   50
  3  ω    -49.00  -4.00   0.50   10.00    --  -46.79 114.00  29.00   90
  4  ω     36.00  86.00   0.50   10.00    --   46.79-114.00 -61.00  100
  5  ω     64.00 119.00   0.50   10.00    --   46.79 175.00 167.00  110
  6  ω   -111.00 -86.00   0.50   45.00    --  -91.75-175.00 160.00   50
  7  ω    -63.00 -37.00   0.50   45.00    --  -91.75 114.00  29.00   52
  8  ω   -126.00 -93.00   0.50   45.00    --  -91.75-114.00 -61.00   66
  9  ω   -114.00 -69.00   0.50   45.00    --  -91.75 175.00 167.00   90
 10  ω     81.00 106.00   0.50   45.00    --  102.69 175.00 167.00   50
 11  ω     96.00 147.00   0.50   45.00    --  102.69-175.00 160.00  102
 12  ω    138.00 163.00   0.50   45.00    --  102.69 114.00  29.00   50
 13  ω     59.00  85.00   0.50   45.00    --  102.69-175.00 160.00   52
 14  ω     32.00 110.00   0.50   45.00    --  102.69-114.00 -61.00  156
 15  ω   -118.00 -85.00   0.50   10.00    --  -46.79 -77.00  30.00   66
 16  ω   -119.00 -86.00   0.50   10.00    --  -46.79 -77.00 120.00   66
 17  ω   -118.00 -90.00   0.50   10.00    --  -46.79 -77.00   0.00   56
 18  ω   -119.00 -87.00   0.50   10.00    --  -46.79 -77.00  60.00   64
 19  ω   -116.00 -87.00   0.50   10.00    --  -46.79 -77.00 -90.00   58
 20  ω   -118.00 -85.00   0.50   10.00    --  -46.79 -77.00 -60.00   66
 21  ω   -119.00 -85.00   0.50   10.00    --  -46.79 -77.00 -30.00   68
 22  ω     65.00  90.00   0.50   10.00    --   46.79-175.00 160.00   50
 23  ω     91.00 116.00   0.50   10.00    --   46.79  77.00-180.00   50
 24  ω    -20.00   7.00   0.50   10.00    --   46.79 -19.00-120.00   54
 25  ω   -160.00-134.00   0.50   45.00    --  -91.75-125.00-150.00   52
 26  ω   -158.00 -81.00   0.50   45.00    --  -91.75-125.00-120.00  154
 27  ω    -64.00 -30.00   0.50   45.00    --  -91.75  77.00-150.00   68
 28  ω    -81.00 -32.00   0.50   45.00    --  -91.75  61.00-180.00   98
 29  ω    -45.00 -18.00   0.50   45.00    --  -91.75  30.00 -30.00   54
 30  ω   -111.00 -86.00   0.50   45.00    --  -91.75-125.00-150.00   50
 31  ω   -114.00 -87.00   0.50   45.00    --  -91.75  77.00-150.00   54
 32  ω    -61.00 -32.00   0.50   45.00    --  -91.75  45.00   0.00   58
 33  ω    -45.00 -17.00   0.50   45.00    --  -91.75  30.00 120.00   56
 34  ω    -44.00 -17.00   0.50   45.00    --  -91.75  30.00  90.00   54
 35  ω    -45.00 -18.00   0.50   45.00    --  -91.75  30.00 -90.00   54
 36  ω   -164.00-120.00   0.50   45.00    --  -91.75 -30.00 -60.00   88
 37  ω    -44.00 -17.00   0.50   45.00    --  -91.75  30.00 -60.00   54
 38  ω    -43.00 -17.00   0.50   45.00    --  -91.75  30.00   0.00   52
 39  ω   -163.00 -78.00   0.50   45.00    --  -91.75 -45.00   0.00  170
 40  ω     90.00 172.00   0.50   45.00    --  102.69  45.00 120.00  164
 41  ω     82.00 112.00   0.50   45.00    --  102.69-125.00  60.00   60
 42  ω     95.00 136.00   0.50   45.00    --  102.69 125.00   0.00   82
 43  ω     30.00  93.00   0.50   45.00    --  102.69 -77.00  60.00  126
 44  ω     69.00 110.00   0.50   45.00    --  102.69-125.00-150.00   82
 45  ω     29.00  54.00   0.50   45.00    --  102.69 -61.00 150.00   50
 46  ω     38.00 105.00   0.50   45.00    --  102.69-125.00 -90.00  134
 47  ω     87.00 112.00   0.50   45.00    --  102.69-125.00-180.00   50
 48  ω     29.00  58.00   0.50   45.00    --  102.69 -61.00-180.00   58
 49  ω     49.00  75.00   0.50   45.00    --  102.69-125.00-180.00   52
 50  ω     83.00 108.00   0.50   45.00    --  102.69-107.00-148.46   50
 51  ω     95.00 171.00   0.50   45.00    --  102.69 125.00 150.00  152
 52  ω     29.00  55.00   0.50   45.00    --  102.69-107.00-148.46   52
 53  ω     81.00 106.00   0.50   45.00    --  102.69-125.00-120.00   50
 54  ω     32.00 105.00   0.50   45.00    --  102.69 -94.00 -60.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0456747865
_diffrn_orient_matrix_UB_12      -0.0099417537
_diffrn_orient_matrix_UB_13      0.0425514471
_diffrn_orient_matrix_UB_21      -0.1541422583
_diffrn_orient_matrix_UB_22      0.0187980943
_diffrn_orient_matrix_UB_23      -0.0127349472
_diffrn_orient_matrix_UB_31      -0.0420117243
_diffrn_orient_matrix_UB_32      -0.0978834282
_diffrn_orient_matrix_UB_33      -0.0077623256
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12342
_reflns_number_total             17099
_reflns_odcompleteness_completeness 96.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.829
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         17099
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.1157
_refine_ls_restrained_S_all      1.045
_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)+(0.1911P)²+11.9857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3237
_refine_ls_wR_factor_ref         0.3407
_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, All O(H) groups
2. Restrained distances
 C1B-C2B
 1.51 with sigma of 0.01
 O2-C1C
 1.35 with sigma of 0.01
 C1C-C2C
 1.51 with sigma of 0.01
 O2-C1B
 1.35 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C1B) = Uanis(C2B) = Uanis(C1C) = Uanis(C2C)
4. Rigid body (RIGU) restrains
 C1A, C2A, C3A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Others
 Sof(C2C)=Sof(H2CA)=Sof(H2CB)=Sof(H2CC)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=1-FVAR(1)
 Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=FVAR(1)
6.a Rotating group:
 O2(H2)
6.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C1B(H1BA,
 H1BB), C1C(H1CA,H1CB)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C18(H18), C21(H21),
 C26(H26), C28(H28), C30(H30), C32(H32), C34(H34), C36(H36), C38(H38), C40(H40),
  C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C53(H53), C55(H55),
 C57(H57), C82(H82)
6.d Fitted hexagon refined as free rotating group:
 C44(C45,C46,C47,C48,C49)
6.e Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,
 H65B,H65C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,H75B,
 H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,H79C), C80(H80A,
 H80B,H80C), C81(H81A,H81B,H81C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,
 H90C), C1A(H1AA,H1AB,H1AC), C6A(H6AA,H6AB,H6AC), C2B(H2BA,H2BB,H2BC), C2C(H2CA,
 H2CB,H2CC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.23271(14) 0.43255(12) 0.84924(3) 0.1971(7) Uani 1 1 d . . . . .
Zn1 Zn 0.31160(8) 0.48537(4) 0.70798(2) 0.0425(2) Uani 1 1 d . . . . .
O3 O 0.8675(8) 0.3126(4) 0.90895(18) 0.097(2) Uani 1 1 d . . . . .
O2 O 0.1529(5) 0.4534(3) 0.75134(16) 0.0679(12) Uani 1 1 d D . . . .
H2 H 0.189775 0.415125 0.771850 0.102 Uiso 1 1 d R U . A .
N1 N 0.3385(4) 0.6150(3) 0.72058(14) 0.0391(10) Uani 1 1 d . . . . .
N2 N 0.1789(4) 0.5089(3) 0.66020(13) 0.0394(10) Uani 1 1 d . . . . .
N3 N 0.3349(5) 0.3663(3) 0.68419(14) 0.0425(10) Uani 1 1 d . . . . .
N4 N 0.4860(5) 0.4691(3) 0.74851(13) 0.0412(10) Uani 1 1 d . . . . .
N5 N 0.8620(8) 0.5343(4) 0.9229(2) 0.0785(19) Uani 1 1 d . . . . .
N6 N 0.6817(9) 0.4408(5) 0.9384(2) 0.089(2) Uani 1 1 d . . . . .
C1 C 0.4169(5) 0.6550(3) 0.75194(17) 0.0405(12) Uani 1 1 d . . . . .
C2 C 0.3901(6) 0.7450(3) 0.75467(19) 0.0476(13) Uani 1 1 d . . . . .
H2A H 0.432233 0.786607 0.773217 0.057 Uiso 1 1 calc R U . . .
C3 C 0.2932(6) 0.7583(3) 0.72555(18) 0.0460(13) Uani 1 1 d . . . . .
H3 H 0.253835 0.810774 0.720291 0.055 Uiso 1 1 calc R U . . .
C4 C 0.2614(5) 0.6784(3) 0.70425(17) 0.0400(12) Uani 1 1 d . . . . .
C5 C 0.1630(5) 0.6655(3) 0.67178(16) 0.0384(11) Uani 1 1 d . . . . .
C6 C 0.1251(5) 0.5866(3) 0.65111(17) 0.0413(12) Uani 1 1 d . . . . .
C7 C 0.0285(6) 0.5743(4) 0.61758(19) 0.0469(13) Uani 1 1 d . . . . .
H7 H -0.023559 0.616914 0.605955 0.056 Uiso 1 1 calc R U . . .
C8 C 0.0249(6) 0.4909(4) 0.60552(19) 0.0504(14) Uani 1 1 d . . . . .
H8 H -0.028746 0.464361 0.583867 0.060 Uiso 1 1 calc R U . . .
C9 C 0.1204(5) 0.4499(3) 0.63256(17) 0.0424(12) Uani 1 1 d . . . . .
C10 C 0.1549(5) 0.3652(3) 0.62909(16) 0.0396(11) Uani 1 1 d . . . . .
C11 C 0.2581(5) 0.3270(3) 0.65247(16) 0.0393(11) Uani 1 1 d . . . . .
C12 C 0.2991(6) 0.2415(3) 0.64678(18) 0.0475(13) Uani 1 1 d . . . . .
H12 H 0.262599 0.201273 0.627014 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4001(6) 0.2292(3) 0.67508(19) 0.0478(13) Uani 1 1 d . . . . .
H13 H 0.448170 0.178993 0.678459 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4203(6) 0.3063(3) 0.69885(17) 0.0422(12) Uani 1 1 d . . . . .
C15 C 0.5133(6) 0.3160(3) 0.73206(18) 0.0446(13) Uani 1 1 d . . . . .
C16 C 0.5394(6) 0.3903(3) 0.75602(18) 0.0448(13) Uani 1 1 d . . . . .
C17 C 0.6230(7) 0.3989(4) 0.79304(19) 0.0507(14) Uani 1 1 d . . . . .
C18 C 0.6948(8) 0.3411(4) 0.8163(2) 0.0659(19) Uani 1 1 d . . . . .
H18 H 0.706447 0.285276 0.806338 0.079 Uiso 1 1 calc R U . . .
C19 C 0.7478(9) 0.3652(4) 0.8530(2) 0.0667(19) Uani 1 1 d . . . . .
C20 C 0.7310(7) 0.4485(4) 0.8680(2) 0.0559(15) Uani 1 1 d . . . . .
C21 C 0.6714(7) 0.5092(4) 0.84508(19) 0.0536(15) Uani 1 1 d . . . . .
H21 H 0.666933 0.566156 0.854695 0.064 Uiso 1 1 calc R U . . .
C22 C 0.6173(6) 0.4847(4) 0.80703(18) 0.0469(13) Uani 1 1 d . . . . .
C23 C 0.5345(6) 0.5281(4) 0.77779(17) 0.0442(12) Uani 1 1 d . . . . .
C24 C 0.5087(6) 0.6156(3) 0.77842(17) 0.0436(12) Uani 1 1 d . . . . .
C25 C 0.0890(5) 0.7421(3) 0.65861(17) 0.0401(12) Uani 1 1 d . . . . .
C26 C 0.1650(5) 0.8118(3) 0.64101(16) 0.0387(11) Uani 1 1 d . . . . .
H26 H 0.263816 0.809958 0.637105 0.046 Uiso 1 1 calc R U . . .
C27 C 0.0984(5) 0.8845(3) 0.62902(16) 0.0385(11) Uani 1 1 d . . . . .
C28 C -0.0466(5) 0.8863(3) 0.63583(17) 0.0400(12) Uani 1 1 d . . . . .
H28 H -0.092449 0.935380 0.628420 0.048 Uiso 1 1 calc R U . . .
C29 C -0.1275(5) 0.8169(3) 0.65354(17) 0.0416(12) Uani 1 1 d . . . . .
C30 C -0.0571(6) 0.7456(4) 0.66481(18) 0.0449(13) Uani 1 1 d . . . . .
H30 H -0.108897 0.698875 0.676848 0.054 Uiso 1 1 calc R U . . .
C31 C 0.0809(6) 0.3078(3) 0.59609(17) 0.0421(12) Uani 1 1 d . . . . .
C32 C -0.0580(6) 0.2713(4) 0.59938(19) 0.0467(13) Uani 1 1 d . . . . .
H32 H -0.107015 0.282834 0.622008 0.056 Uiso 1 1 calc R U . . .
C33 C -0.1286(6) 0.2170(4) 0.5697(2) 0.0486(14) Uani 1 1 d . . . . .
C34 C -0.0546(6) 0.2050(4) 0.53608(19) 0.0480(14) Uani 1 1 d . . . . .
H34 H -0.101193 0.170831 0.515379 0.058 Uiso 1 1 calc R U . . .
C35 C 0.0871(6) 0.2417(3) 0.53183(18) 0.0458(13) Uani 1 1 d . . . . .
C36 C 0.1533(6) 0.2939(4) 0.56225(17) 0.0459(13) Uani 1 1 d . . . . .
H36 H 0.247863 0.319942 0.559926 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5876(6) 0.2380(3) 0.74359(18) 0.0461(13) Uani 1 1 d . . . . .
C38 C 0.5143(6) 0.1723(4) 0.76349(19) 0.0488(14) Uani 1 1 d . . . . .
H38 H 0.416800 0.175629 0.768648 0.059 Uiso 1 1 calc R U . . .
C39 C 0.5827(7) 0.1003(4) 0.7762(2) 0.0526(14) Uani 1 1 d . . . . .
C40 C 0.7277(6) 0.0997(3) 0.76892(19) 0.0489(14) Uani 1 1 d . . . . .
H40 H 0.776375 0.053176 0.778229 0.059 Uiso 1 1 calc R U . . .
C41 C 0.8048(6) 0.1647(4) 0.74844(19) 0.0491(13) Uani 1 1 d . . . . .
C42 C 0.7315(6) 0.2339(3) 0.73552(18) 0.0469(13) Uani 1 1 d . . . . .
H42 H 0.779971 0.278192 0.721185 0.056 Uiso 1 1 calc R U . . .
C43 C 0.7631(9) 0.4730(5) 0.9090(2) 0.070(2) Uani 1 1 d . . . . .
C44 C 0.8417(7) 0.5427(4) 0.96339(15) 0.086(2) Uani 1 1 d G U . . .
C45 C 0.9110(8) 0.5961(4) 0.9930(2) 0.125(4) Uani 1 1 d G U . . .
H45 H 0.986155 0.638281 0.987042 0.150 Uiso 1 1 calc R U . . .
C46 C 0.8693(10) 0.5872(6) 1.03131(19) 0.118(4) Uani 1 1 d G U . . .
H46 H 0.916132 0.623318 1.051318 0.141 Uiso 1 1 calc R U . . .
C47 C 0.7582(10) 0.5248(7) 1.04008(17) 0.149(5) Uani 1 1 d G U . . .
H47 H 0.729917 0.518767 1.066011 0.179 Uiso 1 1 calc R U . . .
C48 C 0.6888(8) 0.4714(6) 1.0105(2) 0.136(4) Uani 1 1 d G U . . .
H48 H 0.613723 0.429177 1.016429 0.163 Uiso 1 1 calc R U . . .
C49 C 0.7306(8) 0.4803(4) 0.9722(2) 0.098(3) Uani 1 1 d G U . . .
C50 C 0.9665(13) 0.5829(7) 0.9014(3) 0.112(4) Uani 1 1 d . . . . .
H50A H 0.965411 0.558802 0.874970 0.167 Uiso 1 1 calc R U . . .
H50B H 1.061225 0.580457 0.913953 0.167 Uiso 1 1 calc R U . . .
H50C H 0.944751 0.642938 0.900351 0.167 Uiso 1 1 calc R U . . .
C51 C 0.5627(13) 0.3705(9) 0.9349(4) 0.119(4) Uani 1 1 d . . . . .
H51A H 0.564721 0.340540 0.909782 0.178 Uiso 1 1 calc R U . . .
H51B H 0.471361 0.394952 0.936779 0.178 Uiso 1 1 calc R U . . .
H51C H 0.573520 0.329605 0.955756 0.178 Uiso 1 1 calc R U . . .
C52 C 0.5875(6) 0.6749(3) 0.80912(17) 0.0456(13) Uani 1 1 d . . . . .
C53 C 0.5219(7) 0.6950(4) 0.84386(19) 0.0523(14) Uani 1 1 d . . . . .
H53 H 0.425680 0.673046 0.847247 0.063 Uiso 1 1 calc R U . . .
C54 C 0.5953(8) 0.7460(5) 0.8731(2) 0.0608(16) Uani 1 1 d . . . . .
C55 C 0.7373(8) 0.7795(5) 0.8657(2) 0.0655(18) Uani 1 1 d . . . . .
H55 H 0.789658 0.814418 0.885262 0.079 Uiso 1 1 calc R U . . .
C56 C 0.8045(7) 0.7636(4) 0.8312(2) 0.0559(15) Uani 1 1 d . . . . .
C57 C 0.7265(6) 0.7098(4) 0.80363(19) 0.0492(13) Uani 1 1 d . . . . .
H57 H 0.769872 0.696402 0.780282 0.059 Uiso 1 1 calc R U . . .
C58 C 0.1888(5) 0.9599(3) 0.61074(18) 0.0427(12) Uani 1 1 d . . . . .
C59 C 0.2636(7) 0.9268(4) 0.5747(2) 0.0585(16) Uani 1 1 d . . . . .
H59A H 0.326296 0.883249 0.582817 0.088 Uiso 1 1 calc R U . . .
H59B H 0.320324 0.974984 0.563212 0.088 Uiso 1 1 calc R U . . .
H59C H 0.191167 0.901219 0.555571 0.088 Uiso 1 1 calc R U . . .
C60 C 0.3032(6) 0.9991(4) 0.6409(2) 0.0536(15) Uani 1 1 d . . . . .
H60A H 0.256626 1.024143 0.662620 0.080 Uiso 1 1 calc R U . . .
H60B H 0.365512 1.044061 0.628916 0.080 Uiso 1 1 calc R U . . .
H60C H 0.360129 0.953999 0.650467 0.080 Uiso 1 1 calc R U . . .
C61 C 0.0972(7) 1.0314(4) 0.5973(2) 0.0570(16) Uani 1 1 d . . . . .
H61A H 0.021043 1.006950 0.578979 0.085 Uiso 1 1 calc R U . . .
H61B H 0.157395 1.076434 0.584708 0.085 Uiso 1 1 calc R U . . .
H61C H 0.054921 1.056219 0.619823 0.085 Uiso 1 1 calc R U . . .
C62 C -0.2888(6) 0.8220(4) 0.6595(2) 0.0501(14) Uani 1 1 d . . . . .
C63 C -0.3091(9) 0.9000(6) 0.6853(3) 0.081(2) Uani 1 1 d . . . . .
H63A H -0.258829 0.894900 0.710472 0.122 Uiso 1 1 calc R U . . .
H63B H -0.411131 0.902415 0.689119 0.122 Uiso 1 1 calc R U . . .
H63C H -0.270519 0.952716 0.672898 0.122 Uiso 1 1 calc R U . . .
C64 C -0.3671(7) 0.8302(6) 0.6197(2) 0.073(2) Uani 1 1 d . . . . .
H64A H -0.329050 0.883313 0.607516 0.110 Uiso 1 1 calc R U . . .
H64B H -0.469432 0.831785 0.623267 0.110 Uiso 1 1 calc R U . . .
H64C H -0.352586 0.780670 0.603064 0.110 Uiso 1 1 calc R U . . .
C65 C -0.3583(7) 0.7382(5) 0.6777(3) 0.090(3) Uani 1 1 d . . . . .
H65A H -0.329012 0.687942 0.663913 0.135 Uiso 1 1 calc R U . . .
H65B H -0.462470 0.737253 0.675475 0.135 Uiso 1 1 calc R U . . .
H65C H -0.327057 0.736715 0.705061 0.135 Uiso 1 1 calc R U . . .
C66 C -0.2828(6) 0.1755(5) 0.5743(2) 0.0630(17) Uani 1 1 d . . . . .
C67 C -0.3822(8) 0.2475(6) 0.5791(3) 0.086(2) Uani 1 1 d . . . . .
H67A H -0.481836 0.222224 0.577825 0.129 Uiso 1 1 calc R U . . .
H67B H -0.367743 0.288787 0.558241 0.129 Uiso 1 1 calc R U . . .
H67C H -0.360239 0.277027 0.604171 0.129 Uiso 1 1 calc R U . . .
C68 C -0.2859(8) 0.1209(7) 0.6117(4) 0.105(4) Uani 1 1 d . . . . .
H68A H -0.250634 0.157700 0.634070 0.157 Uiso 1 1 calc R U . . .
H68B H -0.225075 0.074059 0.608947 0.157 Uiso 1 1 calc R U . . .
H68C H -0.384124 0.096803 0.615704 0.157 Uiso 1 1 calc R U . . .
C69 C -0.3414(9) 0.1208(8) 0.5382(4) 0.124(4) Uani 1 1 d . . . . .
H69A H -0.438423 0.095150 0.542548 0.186 Uiso 1 1 calc R U . . .
H69B H -0.279716 0.075093 0.533606 0.186 Uiso 1 1 calc R U . . .
H69C H -0.343281 0.157670 0.515520 0.186 Uiso 1 1 calc R U . . .
C70 C 0.1610(7) 0.2256(5) 0.49361(19) 0.0569(15) Uani 1 1 d . . . . .
C71 C 0.0774(9) 0.2628(6) 0.4596(2) 0.077(2) Uani 1 1 d . . . . .
H71A H -0.024082 0.242278 0.460542 0.115 Uiso 1 1 calc R U . . .
H71B H 0.113868 0.244007 0.435063 0.115 Uiso 1 1 calc R U . . .
H71C H 0.089185 0.325807 0.461526 0.115 Uiso 1 1 calc R U . . .
C72 C 0.3174(9) 0.2694(8) 0.4947(3) 0.096(3) Uani 1 1 d . . . . .
H72A H 0.316707 0.331865 0.497691 0.144 Uiso 1 1 calc R U . . .
H72B H 0.361912 0.256135 0.470506 0.144 Uiso 1 1 calc R U . . .
H72C H 0.371928 0.247712 0.516606 0.144 Uiso 1 1 calc R U . . .
C73 C 0.1646(10) 0.1283(5) 0.4863(3) 0.082(2) Uani 1 1 d . . . . .
H73A H 0.219087 0.104224 0.507536 0.123 Uiso 1 1 calc R U . . .
H73B H 0.210163 0.118829 0.461809 0.123 Uiso 1 1 calc R U . . .
H73C H 0.066901 0.099975 0.484744 0.123 Uiso 1 1 calc R U . . .
C74 C 0.4972(8) 0.0266(5) 0.7979(3) 0.071(2) Uani 1 1 d . . . . .
C75 C 0.3743(9) -0.0165(6) 0.7686(3) 0.096(3) Uani 1 1 d . . . . .
H75A H 0.311395 0.026801 0.760532 0.144 Uiso 1 1 calc R U . . .
H75B H 0.318852 -0.063305 0.781505 0.144 Uiso 1 1 calc R U . . .
H75C H 0.417196 -0.039656 0.745863 0.144 Uiso 1 1 calc R U . . .
C76 C 0.4314(14) 0.0627(7) 0.8330(3) 0.116(4) Uani 1 1 d . . . . .
H76A H 0.506783 0.081300 0.852646 0.175 Uiso 1 1 calc R U . . .
H76B H 0.364337 0.018160 0.843624 0.175 Uiso 1 1 calc R U . . .
H76C H 0.380520 0.111938 0.825399 0.175 Uiso 1 1 calc R U . . .
C77 C 0.5882(9) -0.0457(5) 0.8091(3) 0.083(3) Uani 1 1 d . . . . .
H77A H 0.624962 -0.070172 0.785656 0.124 Uiso 1 1 calc R U . . .
H77B H 0.529730 -0.090738 0.822208 0.124 Uiso 1 1 calc R U . . .
H77C H 0.668379 -0.022657 0.826473 0.124 Uiso 1 1 calc R U . . .
C78 C 0.9656(7) 0.1601(4) 0.7415(2) 0.0596(16) Uani 1 1 d . . . . .
C79 C 0.9927(11) 0.0761(6) 0.7233(5) 0.126(5) Uani 1 1 d . . . . .
H79A H 0.943543 0.028776 0.737365 0.189 Uiso 1 1 calc R U . . .
H79B H 1.095522 0.070713 0.724404 0.189 Uiso 1 1 calc R U . . .
H79C H 0.956765 0.073693 0.696231 0.189 Uiso 1 1 calc R U . . .
C80 C 1.0445(10) 0.1616(13) 0.7816(4) 0.157(6) Uani 1 1 d . . . . .
H80A H 1.056929 0.220699 0.792138 0.236 Uiso 1 1 calc R U . . .
H80B H 1.138254 0.140575 0.779022 0.236 Uiso 1 1 calc R U . . .
H80C H 0.988495 0.124614 0.799162 0.236 Uiso 1 1 calc R U . . .
C81 C 1.0310(11) 0.2358(7) 0.7203(5) 0.147(6) Uani 1 1 d . . . . .
H81A H 0.991009 0.234054 0.693653 0.221 Uiso 1 1 calc R U . . .
H81B H 1.134583 0.233805 0.720155 0.221 Uiso 1 1 calc R U . . .
H81C H 1.010230 0.289051 0.733362 0.221 Uiso 1 1 calc R U . . .
C82 C 0.8247(11) 0.3011(5) 0.8757(3) 0.085(3) Uani 1 1 d . . . . .
H82 H 0.840278 0.248496 0.863176 0.102 Uiso 1 1 calc R U . . .
C83 C 0.5307(9) 0.7639(5) 0.9119(2) 0.073(2) Uani 1 1 d . . . . .
C84 C 0.3720(14) 0.7244(13) 0.9132(4) 0.153(6) Uani 1 1 d . . . . .
H84A H 0.368096 0.661453 0.912430 0.229 Uiso 1 1 calc R U . . .
H84B H 0.316921 0.743633 0.890836 0.229 Uiso 1 1 calc R U . . .
H84C H 0.331380 0.743317 0.937144 0.229 Uiso 1 1 calc R U . . .
C85 C 0.6010(19) 0.7155(13) 0.9420(4) 0.167(7) Uani 1 1 d . . . . .
H85A H 0.590352 0.742186 0.967475 0.251 Uiso 1 1 calc R U . . .
H85B H 0.702693 0.716012 0.937080 0.251 Uiso 1 1 calc R U . . .
H85C H 0.556923 0.655913 0.941657 0.251 Uiso 1 1 calc R U . . .
C86 C 0.547(3) 0.8580(11) 0.9222(5) 0.236(13) Uani 1 1 d . . . . .
H86A H 0.508459 0.890051 0.900631 0.354 Uiso 1 1 calc R U . . .
H86B H 0.647940 0.877566 0.927231 0.354 Uiso 1 1 calc R U . . .
H86C H 0.494043 0.867889 0.945412 0.354 Uiso 1 1 calc R U . . .
C87 C 0.9571(8) 0.8037(5) 0.8237(3) 0.075(2) Uani 1 1 d . . . . .
C88 C 1.0581(11) 0.7363(8) 0.8198(5) 0.126(4) Uani 1 1 d . . . . .
H88A H 1.026066 0.697798 0.797814 0.189 Uiso 1 1 calc R U . . .
H88B H 1.060555 0.703094 0.843599 0.189 Uiso 1 1 calc R U . . .
H88C H 1.153929 0.763994 0.815524 0.189 Uiso 1 1 calc R U . . .
C89 C 0.9568(11) 0.8519(9) 0.7848(5) 0.149(6) Uani 1 1 d . . . . .
H89A H 1.055209 0.870894 0.778524 0.223 Uiso 1 1 calc R U . . .
H89B H 0.902795 0.902077 0.787156 0.223 Uiso 1 1 calc R U . . .
H89C H 0.912143 0.813185 0.764142 0.223 Uiso 1 1 calc R U . . .
C90 C 1.0196(15) 0.8660(13) 0.8556(6) 0.210(10) Uani 1 1 d . . . . .
H90A H 1.030133 0.834962 0.879760 0.315 Uiso 1 1 calc R U . . .
H90B H 0.955691 0.911019 0.859150 0.315 Uiso 1 1 calc R U . . .
H90C H 1.113232 0.892245 0.848351 0.315 Uiso 1 1 calc R U . . .
C1A C 0.655(2) 0.4819(13) 0.6467(6) 0.201(8) Uani 1 1 d . . . . .
H1AA H 0.731494 0.529170 0.645538 0.301 Uiso 1 1 calc R U . . .
H1AB H 0.697453 0.427061 0.648209 0.301 Uiso 1 1 calc R U . . .
H1AC H 0.600097 0.489749 0.669604 0.301 Uiso 1 1 calc R U . . .
C2A C 0.552(2) 0.4813(12) 0.6082(6) 0.184(6) Uani 1 1 d . . . . .
H2AA H 0.606642 0.458944 0.587177 0.221 Uiso 1 1 calc R U . . .
H2AB H 0.472669 0.436055 0.612387 0.221 Uiso 1 1 calc R U . . .
C3A C 0.481(2) 0.5551(10) 0.5908(6) 0.177(6) Uani 1 1 d . . . . .
H3AA H 0.556319 0.600791 0.584703 0.213 Uiso 1 1 calc R U . . .
H3AB H 0.422595 0.578947 0.610810 0.213 Uiso 1 1 calc R U . . .
C4A C 0.385(2) 0.5346(11) 0.5542(6) 0.178(6) Uani 1 1 d . . . . .
H4AA H 0.310299 0.488339 0.560565 0.213 Uiso 1 1 calc R U . . .
H4AB H 0.443590 0.510588 0.534507 0.213 Uiso 1 1 calc R U . . .
C5A C 0.308(2) 0.6072(12) 0.5351(8) 0.195(8) Uani 1 1 d . . . . .
H5AA H 0.252084 0.634502 0.554510 0.234 Uiso 1 1 calc R U . . .
H5AB H 0.380541 0.651783 0.525869 0.234 Uiso 1 1 calc R U . . .
C6A C 0.209(2) 0.5719(13) 0.5009(8) 0.215(9) Uani 1 1 d . . . . .
H6AA H 0.156779 0.517664 0.508112 0.322 Uiso 1 1 calc R U . . .
H6AB H 0.266281 0.561833 0.478540 0.322 Uiso 1 1 calc R U . . .
H6AC H 0.141735 0.613733 0.494279 0.322 Uiso 1 1 calc R U . . .
C2B C -0.067(3) 0.538(2) 0.7437(10) 0.152(8) Uani 0.504(17) 1 d D . P A 1
H2BA H -0.089737 0.592064 0.755211 0.228 Uiso 0.504(17) 1 calc R U P A 1
H2BB H -0.148557 0.493941 0.745754 0.228 Uiso 0.504(17) 1 calc R U P A 1
H2BC H -0.047422 0.545803 0.716301 0.228 Uiso 0.504(17) 1 calc R U P A 1
C2C C -0.105(3) 0.486(2) 0.7229(9) 0.152(8) Uani 0.496(17) 1 d D . P A 2
H2CA H -0.064836 0.500437 0.697936 0.228 Uiso 0.496(17) 1 calc R U P A 2
H2CB H -0.146483 0.535772 0.733602 0.228 Uiso 0.496(17) 1 calc R U P A 2
H2CC H -0.179861 0.437626 0.719200 0.228 Uiso 0.496(17) 1 calc R U P A 2
C1B C 0.062(3) 0.5084(15) 0.7647(10) 0.152(8) Uani 0.504(17) 1 d D . P A 1
H1BA H 0.122381 0.561820 0.772452 0.183 Uiso 0.504(17) 1 calc R U P A 1
H1BB H 0.026290 0.483204 0.788959 0.183 Uiso 0.504(17) 1 calc R U P A 1
C1C C 0.0108(13) 0.460(2) 0.7505(10) 0.152(8) Uani 0.496(17) 1 d D . P A 2
H1CA H 0.001560 0.498403 0.773350 0.183 Uiso 0.496(17) 1 calc R U P A 2
H1CB H -0.028438 0.402562 0.758441 0.183 Uiso 0.496(17) 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
Zn1 O2 2.170(5) . ?
Zn1 N1 2.032(4) . ?
Zn1 N2 2.066(4) . ?
Zn1 N3 2.035(5) . ?
Zn1 N4 2.127(4) . ?
O3 C82 1.192(9) . ?
O2 H2 0.9967 . ?
O2 C1B 1.350(10) . ?
O2 C1C 1.340(10) . ?
N1 C1 1.373(7) . ?
N1 C4 1.383(6) . ?
N2 C6 1.382(6) . ?
N2 C9 1.360(7) . ?
N3 C11 1.372(7) . ?
N3 C14 1.370(6) . ?
N4 C16 1.385(6) . ?
N4 C23 1.373(7) . ?
N5 C43 1.322(10) . ?
N5 C44 1.412(9) . ?
N5 C50 1.412(13) . ?
N6 C43 1.359(11) . ?
N6 C49 1.338(9) . ?
N6 C51 1.474(14) . ?
C1 C2 1.441(7) . ?
C1 C24 1.406(7) . ?
C2 H2A 0.9400 . ?
C2 C3 1.347(8) . ?
C3 H3 0.9400 . ?
C3 C4 1.422(8) . ?
C4 C5 1.408(8) . ?
C5 C6 1.405(8) . ?
C5 C25 1.495(6) . ?
C6 C7 1.425(8) . ?
C7 H7 0.9400 . ?
C7 C8 1.343(9) . ?
C8 H8 0.9400 . ?
C8 C9 1.453(7) . ?
C9 C10 1.384(8) . ?
C10 C11 1.406(7) . ?
C10 C31 1.521(7) . ?
C11 C12 1.423(7) . ?
C12 H12 0.9400 . ?
C12 C13 1.351(8) . ?
C13 H13 0.9400 . ?
C13 C14 1.424(8) . ?
C14 C15 1.395(8) . ?
C15 C16 1.394(8) . ?
C15 C37 1.500(7) . ?
C16 C17 1.455(8) . ?
C17 C18 1.405(8) . ?
C17 C22 1.410(8) . ?
C18 H18 0.9400 . ?
C18 C19 1.362(10) . ?
C19 C20 1.405(9) . ?
C19 C82 1.489(9) . ?
C20 C21 1.377(8) . ?
C20 C43 1.455(10) . ?
C21 H21 0.9400 . ?
C21 C22 1.407(9) . ?
C22 C23 1.450(8) . ?
C23 C24 1.398(8) . ?
C24 C52 1.499(8) . ?
C25 C26 1.391(7) . ?
C25 C30 1.394(8) . ?
C26 H26 0.9400 . ?
C26 C27 1.396(7) . ?
C27 C28 1.385(7) . ?
C27 C58 1.529(7) . ?
C28 H28 0.9400 . ?
C28 C29 1.411(7) . ?
C29 C30 1.389(7) . ?
C29 C62 1.536(7) . ?
C30 H30 0.9400 . ?
C31 C32 1.371(8) . ?
C31 C36 1.390(9) . ?
C32 H32 0.9400 . ?
C32 C33 1.404(9) . ?
C33 C34 1.386(9) . ?
C33 C66 1.531(8) . ?
C34 H34 0.9400 . ?
C34 C35 1.400(8) . ?
C35 C36 1.389(8) . ?
C35 C70 1.533(9) . ?
C36 H36 0.9400 . ?
C37 C38 1.375(8) . ?
C37 C42 1.390(8) . ?
C38 H38 0.9400 . ?
C38 C39 1.403(8) . ?
C39 C40 1.388(9) . ?
C39 C74 1.544(9) . ?
C40 H40 0.9400 . ?
C40 C41 1.394(8) . ?
C41 C42 1.393(7) . ?
C41 C78 1.538(9) . ?
C42 H42 0.9400 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 H45 0.9400 . ?
C45 C46 1.3900 . ?
C46 H46 0.9400 . ?
C46 C47 1.3900 . ?
C47 H47 0.9400 . ?
C47 C48 1.3900 . ?
C48 H48 0.9400 . ?
C48 C49 1.3900 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 H50C 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 H51C 0.9700 . ?
C52 C53 1.404(9) . ?
C52 C57 1.376(9) . ?
C53 H53 0.9400 . ?
C53 C54 1.376(9) . ?
C54 C55 1.408(11) . ?
C54 C83 1.516(11) . ?
C55 H55 0.9400 . ?
C55 C56 1.392(11) . ?
C56 C57 1.379(9) . ?
C56 C87 1.529(10) . ?
C57 H57 0.9400 . ?
C58 C59 1.547(9) . ?
C58 C60 1.525(8) . ?
C58 C61 1.527(7) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 H61C 0.9700 . ?
C62 C63 1.515(10) . ?
C62 C64 1.530(10) . ?
C62 C65 1.543(9) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C67 1.529(11) . ?
C66 C68 1.546(12) . ?
C66 C69 1.534(12) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 C71 1.525(10) . ?
C70 C72 1.545(10) . ?
C70 C73 1.525(11) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 H71C 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 C75 1.577(13) . ?
C74 C76 1.495(14) . ?
C74 C77 1.513(9) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 H76C 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C78 C79 1.480(12) . ?
C78 C80 1.526(13) . ?
C78 C81 1.481(12) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 H79C 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
C82 H82 0.9400 . ?
C83 C84 1.547(16) . ?
C83 C85 1.455(15) . ?
C83 C86 1.482(18) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 H84C 0.9700 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 H85C 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C87 C88 1.480(14) . ?
C87 C89 1.537(14) . ?
C87 C90 1.500(15) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A H1AC 0.9700 . ?
C1A C2A 1.60(3) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A C3A 1.49(3) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A C4A 1.52(3) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A C5A 1.53(3) . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A C6A 1.52(3) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A H6AC 0.9700 . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B H2BC 0.9700 . ?
C2B C1B 1.485(10) . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C2C H2CC 0.9700 . ?
C2C C1C 1.491(10) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 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
N1 Zn1 O2 95.87(19) . . ?
N1 Zn1 N2 89.34(17) . . ?
N1 Zn1 N3 162.22(18) . . ?
N1 Zn1 N4 88.78(16) . . ?
N2 Zn1 O2 100.64(19) . . ?
N2 Zn1 N4 167.09(18) . . ?
N3 Zn1 O2 101.84(19) . . ?
N3 Zn1 N2 88.90(17) . . ?
N3 Zn1 N4 89.00(17) . . ?
N4 Zn1 O2 92.26(19) . . ?
Zn1 O2 H2 111.6 . . ?
C1B O2 Zn1 124.7(12) . . ?
C1B O2 H2 113.7 . . ?
C1C O2 Zn1 130.8(14) . . ?
C1C O2 H2 115.8 . . ?
C1 N1 Zn1 126.4(3) . . ?
C1 N1 C4 105.5(4) . . ?
C4 N1 Zn1 127.1(3) . . ?
C6 N2 Zn1 126.9(4) . . ?
C9 N2 Zn1 126.8(3) . . ?
C9 N2 C6 106.1(4) . . ?
C11 N3 Zn1 126.8(3) . . ?
C14 N3 Zn1 126.7(4) . . ?
C14 N3 C11 106.2(4) . . ?
C16 N4 Zn1 124.4(4) . . ?
C23 N4 Zn1 124.2(3) . . ?
C23 N4 C16 109.3(4) . . ?
C43 N5 C44 106.7(7) . . ?
C43 N5 C50 126.7(8) . . ?
C44 N5 C50 126.6(7) . . ?
C43 N6 C51 126.5(8) . . ?
C49 N6 C43 109.2(8) . . ?
C49 N6 C51 124.3(9) . . ?
N1 C1 C2 109.9(4) . . ?
N1 C1 C24 126.4(5) . . ?
C24 C1 C2 123.7(5) . . ?
C1 C2 H2A 126.5 . . ?
C3 C2 C1 106.9(5) . . ?
C3 C2 H2A 126.5 . . ?
C2 C3 H3 126.3 . . ?
C2 C3 C4 107.5(5) . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C3 110.2(5) . . ?
N1 C4 C5 125.0(5) . . ?
C5 C4 C3 124.7(5) . . ?
C4 C5 C25 117.1(5) . . ?
C6 C5 C4 126.1(4) . . ?
C6 C5 C25 116.8(4) . . ?
N2 C6 C5 124.4(5) . . ?
N2 C6 C7 109.6(5) . . ?
C5 C6 C7 125.9(4) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 C6 107.9(5) . . ?
C8 C7 H7 126.0 . . ?
C7 C8 H8 126.8 . . ?
C7 C8 C9 106.4(5) . . ?
C9 C8 H8 126.8 . . ?
N2 C9 C8 109.9(5) . . ?
N2 C9 C10 124.9(5) . . ?
C10 C9 C8 125.0(5) . . ?
C9 C10 C11 126.0(5) . . ?
C9 C10 C31 118.3(5) . . ?
C11 C10 C31 115.7(5) . . ?
N3 C11 C10 125.2(5) . . ?
N3 C11 C12 109.6(4) . . ?
C10 C11 C12 125.1(5) . . ?
C11 C12 H12 126.4 . . ?
C13 C12 C11 107.2(5) . . ?
C13 C12 H12 126.4 . . ?
C12 C13 H13 126.4 . . ?
C12 C13 C14 107.2(5) . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C13 109.7(5) . . ?
N3 C14 C15 126.9(5) . . ?
C15 C14 C13 123.5(5) . . ?
C14 C15 C37 116.5(5) . . ?
C16 C15 C14 126.1(5) . . ?
C16 C15 C37 117.4(5) . . ?
N4 C16 C15 124.8(5) . . ?
N4 C16 C17 108.2(5) . . ?
C15 C16 C17 127.0(5) . . ?
C18 C17 C16 134.1(6) . . ?
C18 C17 C22 118.9(6) . . ?
C22 C17 C16 106.9(5) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(6) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.0(6) . . ?
C18 C19 C82 117.7(6) . . ?
C20 C19 C82 122.2(6) . . ?
C19 C20 C43 122.5(5) . . ?
C21 C20 C19 120.9(6) . . ?
C21 C20 C43 116.4(6) . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.0(6) . . ?
C22 C21 H21 120.5 . . ?
C17 C22 C23 106.7(5) . . ?
C21 C22 C17 120.1(5) . . ?
C21 C22 C23 132.7(5) . . ?
N4 C23 C22 108.8(5) . . ?
N4 C23 C24 124.8(5) . . ?
C24 C23 C22 126.4(5) . . ?
C1 C24 C52 115.8(5) . . ?
C23 C24 C1 125.9(5) . . ?
C23 C24 C52 118.4(5) . . ?
C26 C25 C5 120.8(4) . . ?
C26 C25 C30 119.0(4) . . ?
C30 C25 C5 120.2(4) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.7(5) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C58 119.1(4) . . ?
C28 C27 C26 118.0(5) . . ?
C28 C27 C58 122.8(4) . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.1(4) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C62 119.6(4) . . ?
C30 C29 C28 118.0(5) . . ?
C30 C29 C62 122.4(5) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.3(5) . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C10 120.1(5) . . ?
C32 C31 C36 120.0(5) . . ?
C36 C31 C10 119.9(5) . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.5(6) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 C66 120.6(6) . . ?
C34 C33 C32 117.3(5) . . ?
C34 C33 C66 122.1(6) . . ?
C33 C34 H34 118.8 . . ?
C33 C34 C35 122.5(5) . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C70 119.2(5) . . ?
C36 C35 C34 118.1(6) . . ?
C36 C35 C70 122.7(5) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C15 119.6(5) . . ?
C38 C37 C42 120.3(5) . . ?
C42 C37 C15 120.1(5) . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.0(5) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C74 120.0(5) . . ?
C40 C39 C38 117.3(5) . . ?
C40 C39 C74 122.7(5) . . ?
C39 C40 H40 118.4 . . ?
C39 C40 C41 123.1(5) . . ?
C41 C40 H40 118.4 . . ?
C40 C41 C78 120.4(5) . . ?
C42 C41 C40 117.6(5) . . ?
C42 C41 C78 122.0(5) . . ?
C37 C42 C41 120.7(5) . . ?
C37 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
N5 C43 N6 110.0(7) . . ?
N5 C43 C20 126.7(8) . . ?
N6 C43 C20 122.9(8) . . ?
C45 C44 N5 133.1(6) . . ?
C45 C44 C49 120.0 . . ?
C49 C44 N5 106.9(5) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
N6 C49 C44 107.1(6) . . ?
N6 C49 C48 132.9(6) . . ?
C48 C49 C44 120.0 . . ?
N5 C50 H50A 109.5 . . ?
N5 C50 H50B 109.5 . . ?
N5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N6 C51 H51A 109.5 . . ?
N6 C51 H51B 109.5 . . ?
N6 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C24 120.9(5) . . ?
C57 C52 C24 120.0(6) . . ?
C57 C52 C53 119.1(5) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.5(6) . . ?
C54 C53 H53 119.3 . . ?
C53 C54 C55 116.7(7) . . ?
C53 C54 C83 122.6(7) . . ?
C55 C54 C83 120.7(6) . . ?
C54 C55 H55 118.2 . . ?
C56 C55 C54 123.6(6) . . ?
C56 C55 H55 118.2 . . ?
C55 C56 C87 122.1(6) . . ?
C57 C56 C55 116.7(6) . . ?
C57 C56 C87 121.2(7) . . ?
C52 C57 C56 122.3(6) . . ?
C52 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C27 C58 C59 109.9(4) . . ?
C60 C58 C27 109.1(5) . . ?
C60 C58 C59 109.2(5) . . ?
C60 C58 C61 108.4(5) . . ?
C61 C58 C27 112.0(4) . . ?
C61 C58 C59 108.1(5) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C29 C62 C65 111.3(5) . . ?
C63 C62 C29 110.1(5) . . ?
C63 C62 C64 109.6(6) . . ?
C63 C62 C65 110.0(7) . . ?
C64 C62 C29 109.2(5) . . ?
C64 C62 C65 106.6(6) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C33 C66 C68 108.7(6) . . ?
C33 C66 C69 112.4(6) . . ?
C67 C66 C33 109.0(6) . . ?
C67 C66 C68 108.4(7) . . ?
C67 C66 C69 106.7(7) . . ?
C69 C66 C68 111.6(8) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C35 C70 C72 111.7(6) . . ?
C71 C70 C35 109.5(6) . . ?
C71 C70 C72 108.2(7) . . ?
C71 C70 C73 108.9(6) . . ?
C73 C70 C35 110.2(6) . . ?
C73 C70 C72 108.4(7) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C39 C74 C75 107.6(6) . . ?
C76 C74 C39 110.2(7) . . ?
C76 C74 C75 109.6(8) . . ?
C76 C74 C77 111.2(8) . . ?
C77 C74 C39 112.5(6) . . ?
C77 C74 C75 105.5(7) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C41 112.0(6) . . ?
C79 C78 C80 104.6(10) . . ?
C79 C78 C81 112.6(9) . . ?
C80 C78 C41 107.3(7) . . ?
C81 C78 C41 113.0(6) . . ?
C81 C78 C80 106.6(10) . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O3 C82 C19 123.7(7) . . ?
O3 C82 H82 118.1 . . ?
C19 C82 H82 118.1 . . ?
C54 C83 C84 112.2(7) . . ?
C85 C83 C54 108.6(8) . . ?
C85 C83 C84 101.8(11) . . ?
C85 C83 C86 110.4(14) . . ?
C86 C83 C54 111.6(9) . . ?
C86 C83 C84 111.6(13) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C56 C87 C89 109.7(6) . . ?
C88 C87 C56 111.7(7) . . ?
C88 C87 C89 106.3(10) . . ?
C88 C87 C90 107.0(11) . . ?
C90 C87 C56 113.3(9) . . ?
C90 C87 C89 108.6(12) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
C1A C2A H2AA 105.2 . . ?
C1A C2A H2AB 105.2 . . ?
H2AA C2A H2AB 105.9 . . ?
C3A C2A C1A 128.4(18) . . ?
C3A C2A H2AA 105.2 . . ?
C3A C2A H2AB 105.2 . . ?
C2A C3A H3AA 108.1 . . ?
C2A C3A H3AB 108.1 . . ?
C2A C3A C4A 116.7(15) . . ?
H3AA C3A H3AB 107.3 . . ?
C4A C3A H3AA 108.1 . . ?
C4A C3A H3AB 108.1 . . ?
C3A C4A H4AA 107.5 . . ?
C3A C4A H4AB 107.5 . . ?
C3A C4A C5A 119.3(18) . . ?
H4AA C4A H4AB 107.0 . . ?
C5A C4A H4AA 107.5 . . ?
C5A C4A H4AB 107.5 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 108.0 . . ?
C6A C5A C4A 110.9(17) . . ?
C6A C5A H5AA 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
C1B C2B H2BC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
O2 C1B C2B 128(3) . . ?
O2 C1B H1BA 105.4 . . ?
O2 C1B H1BB 105.4 . . ?
C2B C1B H1BA 105.4 . . ?
C2B C1B H1BB 105.4 . . ?
H1BA C1B H1BB 106.0 . . ?
O2 C1C C2C 139(2) . . ?
O2 C1C H1CA 102.3 . . ?
O2 C1C H1CB 102.3 . . ?
C2C C1C H1CA 102.3 . . ?
C2C C1C H1CB 102.3 . . ?
H1CA C1C H1CB 104.9 . . ?

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
Zn1 O2 C1B C2B 73(3) . . . . ?
Zn1 O2 C1C C2C 4(6) . . . . ?
Zn1 N1 C1 C2 -170.1(4) . . . . ?
Zn1 N1 C1 C24 8.9(8) . . . . ?
Zn1 N1 C4 C3 169.2(4) . . . . ?
Zn1 N1 C4 C5 -9.4(8) . . . . ?
Zn1 N2 C6 C5 5.7(8) . . . . ?
Zn1 N2 C6 C7 -175.3(4) . . . . ?
Zn1 N2 C9 C8 175.7(4) . . . . ?
Zn1 N2 C9 C10 -8.6(8) . . . . ?
Zn1 N3 C11 C10 4.4(8) . . . . ?
Zn1 N3 C11 C12 -175.7(4) . . . . ?
Zn1 N3 C14 C13 176.4(4) . . . . ?
Zn1 N3 C14 C15 -3.1(8) . . . . ?
Zn1 N4 C16 C15 16.8(8) . . . . ?
Zn1 N4 C16 C17 -161.9(4) . . . . ?
Zn1 N4 C23 C22 160.8(4) . . . . ?
Zn1 N4 C23 C24 -20.0(8) . . . . ?
N1 C1 C2 C3 1.5(7) . . . . ?
N1 C1 C24 C23 -1.1(10) . . . . ?
N1 C1 C24 C52 177.2(5) . . . . ?
N1 C4 C5 C6 1.1(9) . . . . ?
N1 C4 C5 C25 179.5(5) . . . . ?
N2 C6 C7 C8 -1.4(7) . . . . ?
N2 C9 C10 C11 -2.1(9) . . . . ?
N2 C9 C10 C31 -179.2(5) . . . . ?
N3 C11 C12 C13 0.2(7) . . . . ?
N3 C14 C15 C16 -1.9(10) . . . . ?
N3 C14 C15 C37 175.9(5) . . . . ?
N4 C16 C17 C18 176.0(8) . . . . ?
N4 C16 C17 C22 -0.1(7) . . . . ?
N4 C23 C24 C1 7.6(10) . . . . ?
N4 C23 C24 C52 -170.7(5) . . . . ?
N5 C44 C45 C46 -177.7(7) . . . . ?
N5 C44 C49 N6 -3.5(6) . . . . ?
N5 C44 C49 C48 178.3(5) . . . . ?
C1 N1 C4 C3 0.4(6) . . . . ?
C1 N1 C4 C5 -178.2(5) . . . . ?
C1 C2 C3 C4 -1.2(7) . . . . ?
C1 C24 C52 C53 84.2(7) . . . . ?
C1 C24 C52 C57 -96.4(6) . . . . ?
C2 C1 C24 C23 177.8(6) . . . . ?
C2 C1 C24 C52 -3.9(8) . . . . ?
C2 C3 C4 N1 0.5(7) . . . . ?
C2 C3 C4 C5 179.1(5) . . . . ?
C3 C4 C5 C6 -177.3(5) . . . . ?
C3 C4 C5 C25 1.1(8) . . . . ?
C4 N1 C1 C2 -1.1(6) . . . . ?
C4 N1 C1 C24 177.9(5) . . . . ?
C4 C5 C6 N2 0.8(9) . . . . ?
C4 C5 C6 C7 -178.1(6) . . . . ?
C4 C5 C25 C26 69.9(7) . . . . ?
C4 C5 C25 C30 -108.4(6) . . . . ?
C5 C6 C7 C8 177.7(6) . . . . ?
C5 C25 C26 C27 -179.1(5) . . . . ?
C5 C25 C30 C29 178.7(5) . . . . ?
C6 N2 C9 C8 -1.0(6) . . . . ?
C6 N2 C9 C10 174.7(5) . . . . ?
C6 C5 C25 C26 -111.6(6) . . . . ?
C6 C5 C25 C30 70.2(7) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C7 C8 C9 N2 0.1(7) . . . . ?
C7 C8 C9 C10 -175.6(6) . . . . ?
C8 C9 C10 C11 173.0(6) . . . . ?
C8 C9 C10 C31 -4.1(9) . . . . ?
C9 N2 C6 C5 -177.6(5) . . . . ?
C9 N2 C6 C7 1.4(6) . . . . ?
C9 C10 C11 N3 4.4(9) . . . . ?
C9 C10 C11 C12 -175.5(6) . . . . ?
C9 C10 C31 C32 -78.1(7) . . . . ?
C9 C10 C31 C36 100.6(6) . . . . ?
C10 C11 C12 C13 -179.9(6) . . . . ?
C10 C31 C32 C33 -179.0(5) . . . . ?
C10 C31 C36 C35 -179.9(5) . . . . ?
C11 N3 C14 C13 2.0(6) . . . . ?
C11 N3 C14 C15 -177.4(6) . . . . ?
C11 C10 C31 C32 104.5(6) . . . . ?
C11 C10 C31 C36 -76.8(6) . . . . ?
C11 C12 C13 C14 1.0(7) . . . . ?
C12 C13 C14 N3 -1.9(7) . . . . ?
C12 C13 C14 C15 177.5(6) . . . . ?
C13 C14 C15 C16 178.8(6) . . . . ?
C13 C14 C15 C37 -3.5(9) . . . . ?
C14 N3 C11 C10 178.7(5) . . . . ?
C14 N3 C11 C12 -1.4(6) . . . . ?
C14 C15 C16 N4 -5.9(10) . . . . ?
C14 C15 C16 C17 172.6(6) . . . . ?
C14 C15 C37 C38 -79.5(8) . . . . ?
C14 C15 C37 C42 103.0(6) . . . . ?
C15 C16 C17 C18 -2.7(13) . . . . ?
C15 C16 C17 C22 -178.8(6) . . . . ?
C15 C37 C38 C39 -177.1(6) . . . . ?
C15 C37 C42 C41 175.5(5) . . . . ?
C16 N4 C23 C22 -3.2(7) . . . . ?
C16 N4 C23 C24 175.9(6) . . . . ?
C16 C15 C37 C38 98.5(7) . . . . ?
C16 C15 C37 C42 -79.0(8) . . . . ?
C16 C17 C18 C19 -170.3(8) . . . . ?
C16 C17 C22 C21 171.1(6) . . . . ?
C16 C17 C22 C23 -1.8(7) . . . . ?
C17 C18 C19 C20 -0.1(13) . . . . ?
C17 C18 C19 C82 -179.1(8) . . . . ?
C17 C22 C23 N4 3.1(7) . . . . ?
C17 C22 C23 C24 -176.0(6) . . . . ?
C18 C17 C22 C21 -5.7(10) . . . . ?
C18 C17 C22 C23 -178.6(6) . . . . ?
C18 C19 C20 C21 -5.1(12) . . . . ?
C18 C19 C20 C43 169.5(8) . . . . ?
C18 C19 C82 O3 -175.1(10) . . . . ?
C19 C20 C21 C22 4.7(11) . . . . ?
C19 C20 C43 N5 117.8(9) . . . . ?
C19 C20 C43 N6 -69.7(10) . . . . ?
C20 C19 C82 O3 5.9(15) . . . . ?
C20 C21 C22 C17 0.7(10) . . . . ?
C20 C21 C22 C23 171.5(7) . . . . ?
C21 C20 C43 N5 -67.5(10) . . . . ?
C21 C20 C43 N6 105.1(8) . . . . ?
C21 C22 C23 N4 -168.5(7) . . . . ?
C21 C22 C23 C24 12.3(11) . . . . ?
C22 C17 C18 C19 5.4(11) . . . . ?
C22 C23 C24 C1 -173.4(6) . . . . ?
C22 C23 C24 C52 8.3(9) . . . . ?
C23 N4 C16 C15 -179.2(6) . . . . ?
C23 N4 C16 C17 2.1(7) . . . . ?
C23 C24 C52 C53 -97.3(7) . . . . ?
C23 C24 C52 C57 82.0(7) . . . . ?
C24 C1 C2 C3 -177.6(6) . . . . ?
C24 C52 C53 C54 176.9(5) . . . . ?
C24 C52 C57 C56 -179.1(5) . . . . ?
C25 C5 C6 N2 -177.6(5) . . . . ?
C25 C5 C6 C7 3.5(8) . . . . ?
C25 C26 C27 C28 1.3(8) . . . . ?
C25 C26 C27 C58 178.6(5) . . . . ?
C26 C25 C30 C29 0.4(9) . . . . ?
C26 C27 C28 C29 -1.3(8) . . . . ?
C26 C27 C58 C59 56.7(7) . . . . ?
C26 C27 C58 C60 -63.1(7) . . . . ?
C26 C27 C58 C61 176.8(5) . . . . ?
C27 C28 C29 C30 1.0(9) . . . . ?
C27 C28 C29 C62 -178.7(5) . . . . ?
C28 C27 C58 C59 -126.1(6) . . . . ?
C28 C27 C58 C60 114.1(6) . . . . ?
C28 C27 C58 C61 -6.0(8) . . . . ?
C28 C29 C30 C25 -0.5(9) . . . . ?
C28 C29 C62 C63 -60.1(8) . . . . ?
C28 C29 C62 C64 60.2(7) . . . . ?
C28 C29 C62 C65 177.6(7) . . . . ?
C30 C25 C26 C27 -0.8(9) . . . . ?
C30 C29 C62 C63 120.2(7) . . . . ?
C30 C29 C62 C64 -119.4(7) . . . . ?
C30 C29 C62 C65 -2.0(9) . . . . ?
C31 C10 C11 N3 -178.5(5) . . . . ?
C31 C10 C11 C12 1.7(8) . . . . ?
C31 C32 C33 C34 -2.9(8) . . . . ?
C31 C32 C33 C66 178.9(5) . . . . ?
C32 C31 C36 C35 -1.2(8) . . . . ?
C32 C33 C34 C35 2.6(8) . . . . ?
C32 C33 C66 C67 60.3(8) . . . . ?
C32 C33 C66 C68 -57.7(9) . . . . ?
C32 C33 C66 C69 178.3(8) . . . . ?
C33 C34 C35 C36 -1.7(8) . . . . ?
C33 C34 C35 C70 -179.7(5) . . . . ?
C34 C33 C66 C67 -117.8(7) . . . . ?
C34 C33 C66 C68 124.2(8) . . . . ?
C34 C33 C66 C69 0.2(10) . . . . ?
C34 C35 C36 C31 0.9(8) . . . . ?
C34 C35 C70 C71 61.6(7) . . . . ?
C34 C35 C70 C72 -178.6(7) . . . . ?
C34 C35 C70 C73 -58.1(7) . . . . ?
C36 C31 C32 C33 2.2(8) . . . . ?
C36 C35 C70 C71 -116.4(7) . . . . ?
C36 C35 C70 C72 3.4(9) . . . . ?
C36 C35 C70 C73 123.9(6) . . . . ?
C37 C15 C16 N4 176.3(5) . . . . ?
C37 C15 C16 C17 -5.2(9) . . . . ?
C37 C38 C39 C40 1.9(10) . . . . ?
C37 C38 C39 C74 -179.0(7) . . . . ?
C38 C37 C42 C41 -2.0(9) . . . . ?
C38 C39 C40 C41 -2.7(10) . . . . ?
C38 C39 C74 C75 63.7(9) . . . . ?
C38 C39 C74 C76 -55.8(10) . . . . ?
C38 C39 C74 C77 179.5(7) . . . . ?
C39 C40 C41 C42 1.2(10) . . . . ?
C39 C40 C41 C78 179.8(6) . . . . ?
C40 C39 C74 C75 -117.2(8) . . . . ?
C40 C39 C74 C76 123.3(8) . . . . ?
C40 C39 C74 C77 -1.4(11) . . . . ?
C40 C41 C42 C37 1.2(9) . . . . ?
C40 C41 C78 C79 53.2(10) . . . . ?
C40 C41 C78 C80 -61.0(10) . . . . ?
C40 C41 C78 C81 -178.3(10) . . . . ?
C42 C37 C38 C39 0.4(9) . . . . ?
C42 C41 C78 C79 -128.3(9) . . . . ?
C42 C41 C78 C80 117.5(10) . . . . ?
C42 C41 C78 C81 0.2(12) . . . . ?
C43 N5 C44 C45 -179.4(5) . . . . ?
C43 N5 C44 C49 2.7(7) . . . . ?
C43 N6 C49 C44 3.1(8) . . . . ?
C43 N6 C49 C48 -179.0(5) . . . . ?
C43 C20 C21 C22 -170.2(7) . . . . ?
C44 N5 C43 N6 -0.8(8) . . . . ?
C44 N5 C43 C20 172.5(6) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C44 C49 N6 178.2(6) . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 N6 -177.6(8) . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C49 N6 C43 N5 -1.4(9) . . . . ?
C49 N6 C43 C20 -175.1(6) . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C50 N5 C43 N6 180.0(9) . . . . ?
C50 N5 C43 C20 -6.7(13) . . . . ?
C50 N5 C44 C45 -0.2(12) . . . . ?
C50 N5 C44 C49 -178.1(8) . . . . ?
C51 N6 C43 N5 -178.6(9) . . . . ?
C51 N6 C43 C20 7.7(13) . . . . ?
C51 N6 C49 C44 -179.6(8) . . . . ?
C51 N6 C49 C48 -1.8(13) . . . . ?
C52 C53 C54 C55 2.2(9) . . . . ?
C52 C53 C54 C83 -175.9(6) . . . . ?
C53 C52 C57 C56 0.3(8) . . . . ?
C53 C54 C55 C56 0.1(10) . . . . ?
C53 C54 C83 C84 -4.3(12) . . . . ?
C53 C54 C83 C85 107.5(11) . . . . ?
C53 C54 C83 C86 -130.5(14) . . . . ?
C54 C55 C56 C57 -2.1(10) . . . . ?
C54 C55 C56 C87 177.9(6) . . . . ?
C55 C54 C83 C84 177.7(9) . . . . ?
C55 C54 C83 C85 -70.5(12) . . . . ?
C55 C54 C83 C86 51.5(15) . . . . ?
C55 C56 C57 C52 1.9(9) . . . . ?
C55 C56 C87 C88 116.2(10) . . . . ?
C55 C56 C87 C89 -126.2(10) . . . . ?
C55 C56 C87 C90 -4.7(14) . . . . ?
C57 C52 C53 C54 -2.4(8) . . . . ?
C57 C56 C87 C88 -63.8(10) . . . . ?
C57 C56 C87 C89 53.8(11) . . . . ?
C57 C56 C87 C90 175.3(12) . . . . ?
C58 C27 C28 C29 -178.5(5) . . . . ?
C62 C29 C30 C25 179.2(6) . . . . ?
C66 C33 C34 C35 -179.2(5) . . . . ?
C70 C35 C36 C31 178.8(5) . . . . ?
C74 C39 C40 C41 178.2(7) . . . . ?
C78 C41 C42 C37 -177.3(6) . . . . ?
C82 C19 C20 C21 173.9(8) . . . . ?
C82 C19 C20 C43 -11.6(13) . . . . ?
C83 C54 C55 C56 178.2(6) . . . . ?
C87 C56 C57 C52 -178.1(6) . . . . ?
C1A C2A C3A C4A -178.9(15) . . . . ?
C2A C3A C4A C5A 179.7(14) . . . . ?
C3A C4A C5A C6A -175.7(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 177 electrons were
found in a volume of 727Å^3 in 2 voids per unit cell.
This is consistent with the presence of 2[H2O], 1[C6H14] 
per Formula Unit which account for 140 electrons 
per unit cell.
;
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 -0.322 0.000 0.000 694.9 177.0 '4 H2O;2 C6H14'
2 0.396 0.925 0.311 7.2 0.0 ?
3 0.457 0.089 0.462 15.7 0.0 ?
4 0.543 0.911 0.538 15.7 0.0 ?
5 0.604 0.075 0.689 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.434
_oxdiff_exptl_absorpt_empirical_full_min 0.472
####################################################################### 
# 
# 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_str0959lt100kcu34mm_auto
_database_code_depnum_ccdc_archive 'CCDC 2172829'
loop_
_audit_author_name
_audit_author_address
'Vladimir N. Nesterov'
;University of North Texas
United States of America
;
_audit_update_record             
;
2022-05-15 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_audit_creation_date             2022-04-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C95 H103 Cl2 N7 Ni Pt, 1[C7H8], 1[C7H8], 0.5[C7H8]'
_chemical_formula_sum            'C112.50 H123 Cl2 N7 Ni Pt'
_chemical_formula_weight         1897.9619
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C95 H103 N7 Cl2 Ni Pt'
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'
Cl Cl 0.3639 0.7018 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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                   15.4224(2)
_cell_length_b                   18.4372(2)
_cell_length_c                   18.7956(3)
_cell_angle_alpha                68.6230(10)
_cell_angle_beta                 81.3910(10)
_cell_angle_gamma                81.8510(10)
_cell_volume                     4898.58(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    121399
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      80.0420
_cell_measurement_theta_min      2.5640
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    3.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic intense purple'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2274
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            209129
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.618
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  -3.00   0.50    1.00    --  -46.57 108.00  65.00  154
  2  ω     20.00  77.00   0.50    1.00    --   46.57-108.00 -31.00  114
  3  ω    -75.00 -50.00   0.50    8.00    --  -91.75 108.00  65.00   50
  4  ω   -147.00-122.00   0.50    8.00    --  -91.75-108.00 -31.00   50
  5  ω    110.00 149.00   0.50    8.00    --  113.25 108.00  65.00   78
  6  ω     43.00 108.00   0.50    8.00    --  113.25-108.00 -31.00  130
  7  ω   -117.00 -87.00   0.50    1.00    --  -46.57 -77.00 120.00   60
  8  ω    -87.00 -19.00   0.50    1.00    --  -46.57 125.00  90.00  136
  9  ω   -118.00 -86.00   0.50    1.00    --  -46.57 -77.00 -30.00   64
 10  ω    -61.00  24.00   0.50    1.00    --  -46.57  57.00  30.00  170
 11  ω   -120.00 -85.00   0.50    1.00    --  -46.57 -77.00  90.00   70
 12  ω   -117.00 -85.00   0.50    1.00    --  -46.57 -77.00   0.00   64
 13  ω    -29.00   9.00   0.50    1.00    --   46.57 -19.00   0.00   76
 14  ω    -27.00  16.00   0.50    1.00    --   46.57 -19.00-120.00   86
 15  ω     85.00 110.00   0.50    1.00    --   46.57  77.00 -30.00   50
 16  ω    -53.00 -28.00   0.50    8.00    --  -91.75  45.00 -30.00   50
 17  ω    -44.00 -18.00   0.50    8.00    --  -91.75  30.00   0.00   52
 18  ω   -143.00 -85.00   0.50    8.00    --  -91.75 -77.00  60.00  116
 19  ω    138.00 176.00   0.50    8.00    --  113.25  61.00   0.00   76
 20  ω     95.00 160.00   0.50    8.00    --  113.25 125.00  30.00  130
 21  ω     60.00  86.00   0.50    8.00    --  113.25-125.00-120.00   52
 22  ω    128.00 154.00   0.50    8.00    --  113.25  45.00-180.00   52
 23  ω     53.00  94.00   0.50    8.00    --  113.25 -77.00  60.00   82
 24  ω     91.00 177.00   0.50    8.00    --  113.25  77.00  30.00  172
 25  ω     65.00  91.00   0.50    8.00    --  113.25 -77.00-150.00   52
 26  ω    109.00 134.00   0.50    8.00    --  113.25  45.00   0.00   50
 27  ω     56.00 106.00   0.50    8.00    --  113.25 -94.00  30.00  100
 28  ω     76.00 107.00   0.50    8.00    --  113.25-105.00  -0.14   62
 29  ω    127.00 168.00   0.50    8.00    --  113.25  15.00  90.00   82
 30  ω     43.00  69.00   0.50    8.00    --  113.25 -83.00-108.34   52
 31  ω     42.00  76.00   0.50    8.00    --  113.25 -94.00 -90.00   68
 32  ω     80.00 105.00   0.50    8.00    --  113.25 -94.00 -90.00   50
 33  ω    105.00 150.00   0.50    8.00    --  113.25  45.00 -30.00   90
 34  ω     66.00 112.00   0.50    8.00    --  113.25-125.00-180.00   92
 35  ω     97.00 132.00   0.50    8.00    --  113.25  77.00  90.00   70
 36  ω     67.00  94.00   0.50    8.00    --  113.25 -94.00  60.00   54
 37  ω     45.00  95.00   0.50    8.00    --  113.25 -77.00 150.00  100
 38  ω     90.00 136.00   0.50    8.00    --  113.25  77.00 120.00   92
 39  ω     48.00  74.00   0.50    8.00    --  113.25-125.00-150.00   52
 40  ω     42.00  68.00   0.50    8.00    --  113.25-105.00  -0.14   52
 41  ω     41.00  67.00   0.50    8.00    --  113.25 -77.00 -60.00   52
 42  ω    114.00 144.00   0.50    8.00    --  113.25  61.00-180.00   60
 43  ω     87.00 112.00   0.50    8.00    --  113.25-125.00 -90.00   50
 44  ω    117.00 162.00   0.50    8.00    --  113.25  61.00  30.00   90
 45  ω     45.00  70.00   0.50    8.00    --  113.25 -81.00 -69.30   50
 46  ω     81.00 112.00   0.50    8.00    --  113.25-125.00-150.00   62
 47  ω     65.00  91.00   0.50    8.00    --  113.25-125.00 -30.00   52
 48  ω    134.00 175.00   0.50    8.00    --  113.25  45.00 120.00   82
 49  ω    133.00 162.00   0.50    8.00    --  113.25  45.00  30.00   58
 50  ω    104.00 150.00   0.50    8.00    --  113.25  45.00 150.00   92
 51  ω     49.00 107.00   0.50    8.00    --  113.25 -94.00-150.00  116
 52  ω     81.00 106.00   0.50    8.00    --  113.25 -94.00  90.00   50
 53  ω     49.00 112.00   0.50    8.00    --  113.25-125.00  60.00  126
 54  ω     90.00 150.00   0.50    8.00    --  113.25  77.00 -30.00  120
 55  ω     81.00 107.00   0.50    8.00    --  113.25 -80.00 106.09   52
 56  ω    109.00 140.00   0.50    8.00    --  113.25 -83.00-108.34   62
 57  ω     49.00  93.00   0.50    8.00    --  113.25 -85.00 177.75   88
 58  ω    116.00 141.00   0.50    8.00    --  113.25 -85.00 177.75   50
 59  ω     96.00 123.00   0.50    8.00    --  113.25  77.00  60.00   54
 60  ω    141.00 167.00   0.50    8.00    --  113.25  77.00  60.00   52
 61  ω     43.00  69.00   0.50    8.00    --  113.25 -94.00-180.00   52
 62  ω     82.00 107.00   0.50    8.00    --  113.25 -94.00-180.00   50
 63  ω     87.00 112.00   0.50    8.00    --  113.25-125.00  90.00   50
 64  ω     97.00 122.00   0.50    8.00    --  113.25  61.00   0.00   50
 65  ω     41.00  66.00   0.50    8.00    --  113.25   0.00-180.00   50
 66  ω     41.00  83.00   0.50    8.00    --  113.25 -77.00-180.00   84
 67  ω    140.00 178.00   0.50    8.00    --  113.25  77.00  90.00   76
 68  ω    122.00 148.00   0.50    8.00    --  113.25  45.00-150.00   52
 69  ω     42.00  72.00   0.50    8.00    --  113.25-125.00 -90.00   60
 70  ω     82.00 107.00   0.50    8.00    --  113.25 -94.00   0.00   50
 71  ω     76.00 102.00   0.50    8.00    --  113.25 -94.00 120.00   52
 72  ω     42.00  69.00   0.50    8.00    --  113.25 -94.00 120.00   54
 73  ω     42.00  74.00   0.50    8.00    --  113.25 -94.00   0.00   64
 74  ω    108.00 133.00   0.50    8.00    --  113.25  45.00 -60.00   50
 75  ω     50.00  75.00   0.50    8.00    --  113.25 -86.00 -23.93   50
 76  ω    109.00 138.00   0.50    8.00    --  113.25 -86.00 -23.93   58
 77  ω     49.00  74.00   0.50    8.00    --  113.25 -94.00 -60.00   50
 78  ω    106.00 133.00   0.50    8.00    --  113.25   0.00-180.00   54
 79  ω    139.00 175.00   0.50    8.00    --  113.25   0.00-180.00   72
 80  ω     43.00  87.00   0.50    8.00    --  113.25-125.00   0.00   88
 81  ω     82.00 112.00   0.50    8.00    --  113.25-125.00 120.00   60
 82  ω    148.00 173.00   0.50    8.00    --  113.25 125.00-150.00   50
 83  ω    135.00 176.00   0.50    8.00    --  113.25 125.00 150.00   82
 84  ω     81.00 106.00   0.50    8.00    --  113.25-102.00 -99.65   50
 85  ω    129.00 178.00   0.50    8.00    --  113.25  45.00-120.00   98
 86  ω     44.00  76.00   0.50    8.00    --  113.25-102.00 -99.65   64
 87  ω    114.00 139.00   0.50    8.00    --  113.25 -81.00 -69.30   50
 88  ω    117.00 142.00   0.50    8.00    --  113.25 -88.00  16.16   50
 89  ω     43.00  72.00   0.50    8.00    --  113.25 -94.00-120.00   58
 90  ω     60.00  85.00   0.50    8.00    --  113.25 -94.00 -30.00   50
 91  ω     86.00 111.00   0.50    8.00    --  113.25-125.00 -60.00   50
 92  ω    101.00 127.00   0.50    8.00    --  113.25  45.00  30.00   52
 93  ω     55.00  89.00   0.50    8.00    --  113.25-125.00 150.00   68
 94  ω    109.00 134.00   0.50    8.00    --  113.25  30.00  30.00   50
 95  ω    102.00 127.00   0.50    8.00    --  113.25  30.00  90.00   50
 96  ω    135.00 160.00   0.50    8.00    --  113.25  15.00 150.00   50
 97  ω    105.00 177.00   0.50    8.00    --  113.25  61.00 -90.00  144
 98  ω     96.00 122.00   0.50    8.00    --  113.25  61.00  60.00   52
 99  ω    106.00 135.00   0.50    8.00    --  113.25  61.00  90.00   58
100  ω     95.00 151.00   0.50    8.00    --  113.25 125.00 -30.00  112
101  ω    104.00 130.00   0.50    8.00    --  113.25  77.00-180.00   52
102  ω     99.00 124.00   0.50    8.00    --  113.25  77.00-120.00   50
103  ω    125.00 178.00   0.50    8.00    --  113.25  77.00 150.00  106
104  ω     60.00  85.00   0.50    8.00    --  113.25 -80.00 137.12   50
105  ω     41.00  66.00   0.50    8.00    --  113.25 -66.00  63.27   50
106  ω     85.00 110.00   0.50    8.00    --  113.25 -87.00-106.43   50
107  ω     44.00  89.00   0.50    8.00    --  113.25 -77.00 120.00   90
108  ω   -147.00-122.00   0.50    8.00    --  -91.75-108.00 -31.00   50
109  ω    -49.00 -16.00   0.50    4.50    --    2.00 132.00-145.53   66
110  ω    -27.00  -2.00   0.50    4.50    --   14.00 110.00  54.53   50
111  ω     -9.00  16.00   0.50    4.50    --   26.00 100.00 151.80   50
112  ω     14.00  39.00   0.50    4.50    --   38.00  78.00 -83.22   50
113  ω     14.00  39.00   0.50    4.50    --   38.00  78.00  97.92   50
114  ω     14.00  39.00   0.50    4.50    --   38.00  77.00  -4.75   50
115  ω     14.00  39.00   0.50    4.50    --   38.00  77.00 158.76   50
116  ω     14.00  39.00   0.50    4.50    --   38.00  78.00-119.57   50
117  ω     35.00  87.00   0.50    4.50    --   47.13  19.00   0.00  104
118  ω    -62.00 -35.00   0.50    4.50    --  -54.00 -68.00 -50.20   54
119  ω     35.00  77.00   0.50    4.50    --   54.00  69.00 122.94   84
120  ω     34.00  60.00   0.50    4.50    --   54.00  69.00 -63.33   52
121  ω     73.00 100.00   0.50    4.50    --   54.00  69.00 -63.33   54
122  ω     34.00  62.00   0.50    4.50    --   54.00  69.00  29.18   56
123  ω     36.00  64.00   0.50    4.50    --   54.00  69.00 -20.60   56
124  ω     34.00  60.00   0.50    4.50    --   54.00  69.00-153.37   52
125  ω     36.00  62.00   0.50    4.50    --   54.00  69.00-129.99   52
126  ω    102.00 127.00   0.50    4.50    --   54.00  69.00 122.94   50
127  ω     34.00  60.00   0.50    4.50    --   54.00  69.00 -45.61   52
128  ω     38.00  67.00   0.50    4.50    --   58.00  68.00 145.76   58
129  ω     38.00  76.00   0.50    4.50    --   58.00  68.00  61.44   76
130  ω     39.00  65.00   0.50    4.50    --   58.00  69.00-100.08   52
131  ω     38.00  63.00   0.50    4.50    --   58.00  69.00  85.78   50
132  ω     38.00  69.00   0.50    4.50    --   58.00  69.00 169.74   62
133  ω     46.00  72.00   0.50    4.50    --   66.00  67.00  97.11   52
134  ω    -75.00 -50.00   0.50    8.00    --  -70.00 -67.00 168.17   50
135  ω    -76.00 -50.00   0.50    8.00    --  -70.00 -68.00-100.58   52
136  ω    -78.00 -52.00   0.50    8.00    --  -70.00 -66.00 128.50   52
137  ω    -83.00 -50.00   0.50    8.00    --  -70.00 -69.00  79.48   66
138  ω    -80.00 -55.00   0.50    8.00    --  -74.00 -65.00 -61.99   50
139  ω    -82.00 -56.00   0.50    8.00    --  -74.00 -67.00 -10.56   52
140  ω    -79.00 -53.00   0.50    8.00    --  -74.00 -70.00-115.23   52
141  ω    -81.00 -55.00   0.50    8.00    --  -74.00 -66.00  26.22   52
142  ω    -81.00 -55.00   0.50    8.00    --  -74.00 -67.00-152.42   52
143  ω    -79.00 -53.00   0.50    8.00    --  -74.00 -70.00 -20.23   52
144  ω    -80.00 -54.00   0.50    8.00    --  -74.00 -67.00-172.30   52
145  ω    -82.00 -56.00   0.50    8.00    --  -74.00 -64.00  99.74   52
146  ω    -80.00 -54.00   0.50    8.00    --  -74.00 -69.00 119.87   52
147  ω    -79.00 -53.00   0.50    8.00    --  -74.00 -70.00 161.10   52
148  ω    -79.00 -54.00   0.50    8.00    --  -74.00 -68.00 -77.20   50
149  ω    -89.00 -54.00   0.50    8.00    --  -74.00 -67.00  38.60   70
150  ω    -85.00 -59.00   0.50    8.00    --  -78.00 -66.00-134.21   52
151  ω    -85.00 -59.00   0.50    8.00    --  -78.00 -66.00  12.50   52
152  ω    -88.00 -63.00   0.50    8.00    --  -82.00 -65.00  63.77   50
153  ω    -88.00 -62.00   0.50    8.00    --  -82.00 -67.00 -43.40   52
154  ω    -93.00 -67.00   0.50    8.00    --  -86.00 -65.00 142.55   52
155  ω    -92.00 -66.00   0.50    8.00    --  -86.00 -68.00 -24.70   52
156  ω    -95.00 -70.00   0.50    8.00    --  -90.00 -67.00  -9.23   50
157  ω    -97.00 -71.00   0.50    8.00    --  -90.00 -65.00-110.33   52
158  ω    -96.00 -71.00   0.50    8.00    --  -90.00 -66.00 173.89   50
159  ω    -95.00 -70.00   0.50    8.00    --  -90.00 -69.00 -55.02   50
160  ω   -153.00-127.00   0.50    8.00    --  -91.75 -66.00  33.90   52
161  ω    -98.00 -72.00   0.50    8.00    --  -91.75 -67.00 147.24   52
162  ω   -101.00 -71.00   0.50    8.00    --  -91.75 -69.00-146.73   60
163  ω   -156.00-130.00   0.50    8.00    --  -91.75 -69.00-146.73   52
164  ω    -99.00 -73.00   0.50    8.00    --  -91.75 -67.00 100.20   52
165  ω    -99.00 -73.00   0.50    8.00    --  -91.75 -66.00 -64.69   52
166  ω   -101.00 -75.00   0.50    8.00    --  -91.75 -63.00   6.05   52
167  ω   -157.00-131.00   0.50    8.00    --  -91.75 -63.00   6.05   52
168  ω   -101.00 -75.00   0.50    8.00    --  -91.75 -61.00-165.88   52
169  ω    -98.00 -73.00   0.50    8.00    --  -91.75 -65.00 -22.24   50
170  ω    -98.00 -73.00   0.50    8.00    --  -91.75 -66.00  33.90   50
171  ω   -111.00 -71.00   0.50    8.00    --  -91.75 -69.00  19.77   80
172  ω    -99.00 -73.00   0.50    8.00    --  -91.75 -67.00 -95.66   52
173  ω   -156.00-130.00   0.50    8.00    --  -91.75 -65.00 -22.24   52
174  ω    -99.00 -73.00   0.50    8.00    --  -91.75 -65.00-121.27   52
175  ω    -98.00 -72.00   0.50    8.00    --  -91.75 -67.00-133.52   52
176  ω   -163.00-137.00   0.50    8.00    --  -91.75 -67.00-133.52   52
177  ω    -98.00 -73.00   0.50    8.00    --  -91.75 -64.00 -84.13   50
178  ω    -99.00 -73.00   0.50    8.00    --  -91.75 -66.00-171.11   52
179  ω    -98.00 -73.00   0.50    8.00    --  -91.75 -64.00 107.22   50
180  ω    -99.00 -73.00   0.50    8.00    --  -91.75 -64.00 130.00   52
181  ω   -100.00 -74.00   0.50    8.00    --  -91.75 -62.00  41.96   52
182  ω   -161.00-135.00   0.50    8.00    --  -91.75 -62.00  41.96   52
183  ω    -97.00 -71.00   0.50    8.00    --  -91.75 -69.00 124.19   52
184  ω    -98.00 -72.00   0.50    8.00    --  -91.75 -68.00  67.91   52
185  ω    -99.00 -73.00   0.50    8.00    --  -91.75 -65.00 -42.54   52
186  ω    -97.00 -72.00   0.50    8.00    --  -91.75 -67.00  83.50   50
187  ω    -97.00 -72.00   0.50    8.00    --  -91.75 -68.00  42.67   50
188  ω    -96.00 -71.00   0.50    8.00    --  -91.75 -69.00 -85.08   50
189  ω   -158.00-132.00   0.50    8.00    --  -91.75 -69.00 -85.08   52
190  ω   -154.00-128.00   0.50    8.00    --  -91.75 -67.00  83.50   52
191  ω    -97.00 -71.00   0.50    8.00    --  -91.75 -69.00 166.66   52
192  ω     42.00  75.00   0.50    8.00    --  113.25 -77.00  30.00   66
193  ω     96.00 126.00   0.50    8.00    --  113.25  61.00 120.00   60
194  ω     90.00 116.00   0.50    8.00    --  113.25  77.00 150.00   52
195  ω     84.00 110.00   0.50    8.00    --  113.25-113.00 157.46   52
196  ω     41.00  67.00   0.50    8.00    --  113.25-113.00 157.46   52
197  ω     90.00 127.00   0.50    8.00    --  113.25  77.00  60.00   74
198  ω     91.00 135.00   0.50    8.00    --  113.25  77.00   0.00   88
199  ω     90.00 144.00   0.50    8.00    --  113.25  77.00-150.00  108
200  ω    142.00 168.00   0.50    8.00    --  113.25  61.00  90.00   52
201  ω     96.00 122.00   0.50    8.00    --  113.25  61.00  90.00   52
202  ω    146.00 162.00   0.50    8.00    --  113.25  61.00 150.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0426937000
_diffrn_orient_matrix_UB_12      -0.0103690000
_diffrn_orient_matrix_UB_13      0.0822078000
_diffrn_orient_matrix_UB_21      0.0914181000
_diffrn_orient_matrix_UB_22      -0.0036275000
_diffrn_orient_matrix_UB_23      0.0254668000
_diffrn_orient_matrix_UB_31      -0.0109241000
_diffrn_orient_matrix_UB_32      0.0894637000
_diffrn_orient_matrix_UB_33      -0.0207203000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20345
_reflns_number_total             21185
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.721
_refine_diff_density_min         -2.495
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.00040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         21185
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.1288
_refine_ls_restrained_S_all      1.063
_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)+(0.0733P)²+75.2771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3035
_refine_ls_wR_factor_ref         0.3046
_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
 C43-C45
 1.52 with sigma of 0.01
 Pt1A-C28
 3.2 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C95) = Uanis(C95A)
Uanis(C93) = Uanis(C93A)
Uanis(N7) = Uanis(N7A)
Uanis(C92) = Uanis(C92A)
Uanis(C89) = Uanis(C89A)
Uanis(C94) = Uanis(C94A)
Uanis(C90) = Uanis(C90A)
Uanis(C91) = Uanis(C91A)
Uanis(C44) = Uanis(C46) = Uanis(C45)
Uanis(C43) = Uanis(C45)
4. Others
 Sof(Pt1A)=Sof(Cl1A)=Sof(Cl2A)=Sof(N7A)=Sof(C89A)=Sof(C90A)=Sof(C95A)=
 Sof(H95A)=Sof(C94A)=Sof(H94A)=Sof(C93A)=Sof(H93A)=Sof(C92A)=Sof(H92A)=
 Sof(C91A)=Sof(H91A)=1-FVAR(1)
 Sof(Pt1)=Sof(Cl1)=Sof(Cl2)=Sof(N7)=Sof(C89)=Sof(C90)=Sof(C91)=Sof(H91)=
 Sof(C92)=Sof(H92)=Sof(C93)=Sof(H93)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
5.b Me refined with riding coordinates:
 C55(H55A,H55B,H55C)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15), C20(H20), C24(H24),
 C25(H25), C26(H26), C27(H27), C31(H31), C34(H34), C36(H36), C38(H38), C48(H48),
  C50(H50), C52(H52), C62(H62), C64(H64), C66(H66), C76(H76), C78(H78),
 C80(H80), C95A(H95A), C94A(H94A), C93A(H93A), C92A(H92A), C91A(H91A), C91(H91),
  C92(H92), C93(H93), C94(H94), C95(H95)
5.d Fitted hexagon refined as free rotating group:
 C90A(C95A,C94A,C93A,C92A,C91A)
5.e Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C56(H56A,
 H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,
 H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C82(H82A,H82B,H82C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C)
;
_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
Pt1 Pt 0.71014(9) 0.85440(5) 0.15583(9) 0.0389(3) Uani 0.566(5) 1 d . . P A 1
Pt1A Pt 0.73564(16) 0.8750(2) 0.1212(2) 0.0773(8) Uani 0.434(5) 1 d D . P A 2
Ni1 Ni 0.39646(8) 0.42925(8) 0.28463(8) 0.0359(3) Uani 1 1 d . . . . .
Cl1 Cl 0.5849(3) 0.8416(2) 0.2381(2) 0.0416(9) Uani 0.566(5) 1 d . . P A 1
Cl1A Cl 0.6329(8) 0.8578(6) 0.2165(6) 0.094(3) Uani 0.434(5) 1 d . U P A 2
Cl2 Cl 0.8384(2) 0.8682(3) 0.0727(3) 0.0571(12) Uani 0.566(5) 1 d . . P A 1
Cl2A Cl 0.8478(5) 0.8934(7) 0.0202(6) 0.091(3) Uani 0.434(5) 1 d . U P A 2
N1 N 0.4327(4) 0.5318(4) 0.2199(4) 0.0372(15) Uani 1 1 d . . . . .
N2 N 0.2851(4) 0.4555(4) 0.2430(4) 0.0391(15) Uani 1 1 d . . . . .
N3 N 0.3640(4) 0.3242(4) 0.3414(4) 0.0361(14) Uani 1 1 d . . . . .
N4 N 0.5029(4) 0.4051(4) 0.3328(4) 0.0378(15) Uani 1 1 d . . . . .
N5 N 0.5499(5) 0.8853(5) -0.0182(4) 0.0462(17) Uani 1 1 d . . . . .
N6 N 0.6409(5) 0.8851(4) 0.0625(5) 0.0452(17) Uani 1 1 d . . . . .
N7 N 0.7838(9) 0.8382(9) 0.2394(8) 0.052(3) Uani 0.566(5) 1 d . . P A 1
N7A N 0.8347(11) 0.8707(12) 0.1794(11) 0.052(3) Uani 0.434(5) 1 d . . P A 2
C1 C 0.5007(5) 0.5697(5) 0.2279(5) 0.0359(16) Uani 1 1 d . . . . .
C2 C 0.5567(5) 0.5350(5) 0.2872(5) 0.0390(18) Uani 1 1 d . . . . .
C3 C 0.5564(5) 0.4563(6) 0.3339(5) 0.045(2) Uani 1 1 d . . . . .
C4 C 0.6275(5) 0.4150(6) 0.3797(5) 0.043(2) Uani 1 1 d . . . . .
H4 H 0.671378 0.438243 0.392266 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6206(6) 0.3384(6) 0.4012(6) 0.050(2) Uani 1 1 d . . . . .
H5 H 0.660389 0.297204 0.429114 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5406(5) 0.3302(5) 0.3739(5) 0.0396(18) Uani 1 1 d . . . . .
C7 C 0.5076(5) 0.2608(5) 0.3868(5) 0.0399(18) Uani 1 1 d . . . . .
C8 C 0.4196(5) 0.2589(5) 0.3742(5) 0.0401(18) Uani 1 1 d . . . . .
C9 C 0.3728(5) 0.1915(5) 0.4077(5) 0.0432(19) Uani 1 1 d . . . . .
H9 H 0.396823 0.139078 0.431349 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2860(5) 0.2171(5) 0.3991(5) 0.0424(19) Uani 1 1 d . . . . .
H10 H 0.237735 0.185986 0.417828 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2817(5) 0.2971(5) 0.3579(5) 0.0385(17) Uani 1 1 d . . . . .
C12 C 0.2069(5) 0.3442(5) 0.3306(5) 0.0419(19) Uani 1 1 d . . . . .
C13 C 0.2097(4) 0.4164(5) 0.2762(4) 0.0370(17) Uani 1 1 d . . . . .
C14 C 0.1397(5) 0.4583(6) 0.2290(5) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.080247 0.445978 0.239022 0.054 Uiso 1 1 calc R U . . .
C15 C 0.1717(6) 0.5160(6) 0.1701(6) 0.051(2) Uani 1 1 d . . . . .
H15 H 0.140702 0.551296 0.129136 0.061 Uiso 1 1 calc R U . . .
C16 C 0.2633(5) 0.5156(5) 0.1797(5) 0.0383(17) Uani 1 1 d . . . . .
C17 C 0.3195(5) 0.5716(5) 0.1317(5) 0.0384(17) Uani 1 1 d . . . . .
C18 C 0.3984(5) 0.5797(5) 0.1530(5) 0.0379(17) Uani 1 1 d . . . . .
C19 C 0.4464(5) 0.6473(5) 0.1156(5) 0.0398(18) Uani 1 1 d . . . . .
C20 C 0.4399(5) 0.7109(5) 0.0448(5) 0.0403(18) Uani 1 1 d . . . . .
H20 H 0.400078 0.712572 0.010133 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4930(5) 0.7693(5) 0.0284(5) 0.0409(18) Uani 1 1 d . . . . .
C22 C 0.4957(6) 0.8442(5) -0.0421(5) 0.046(2) Uani 1 1 d . . . . .
H22A H 0.523025 0.833805 -0.089005 0.055 Uiso 1 1 calc R U . . .
H22B H 0.436410 0.872239 -0.050788 0.055 Uiso 1 1 calc R U . . .
C23 C 0.5822(6) 0.9590(6) -0.0508(6) 0.053(2) Uani 1 1 d . . . . .
C24 C 0.5644(7) 1.0230(6) -0.1139(7) 0.058(3) Uani 1 1 d . . . . .
H24 H 0.525141 1.022869 -0.148251 0.070 Uiso 1 1 calc R U . . .
C25 C 0.6072(7) 1.0886(7) -0.1251(7) 0.064(3) Uani 1 1 d . . . . .
H25 H 0.594699 1.135128 -0.167116 0.077 Uiso 1 1 calc R U . . .
C26 C 0.6674(8) 1.0886(7) -0.0772(9) 0.077(4) Uani 1 1 d . . . . .
H26 H 0.696694 1.134097 -0.088404 0.092 Uiso 1 1 calc R U . . .
C27 C 0.6855(6) 1.0241(7) -0.0140(7) 0.062(3) Uani 1 1 d . . . . .
H27 H 0.726410 1.023140 0.019507 0.075 Uiso 1 1 calc R U . . .
C28 C 0.6391(7) 0.9592(6) -0.0020(7) 0.059(3) Uani 1 1 d D . . . .
C29 C 0.5875(6) 0.8462(6) 0.0459(6) 0.048(2) Uani 1 1 d . . . . .
C30 C 0.5506(6) 0.7688(5) 0.0817(5) 0.0439(19) Uani 1 1 d . . . . .
C31 C 0.5600(5) 0.7062(5) 0.1505(5) 0.0438(19) Uani 1 1 d . . . . .
H31 H 0.599777 0.705272 0.184918 0.053 Uiso 1 1 calc R U . . .
C32 C 0.5069(5) 0.6440(5) 0.1664(5) 0.0378(17) Uani 1 1 d . . . . .
C33 C 0.6326(5) 0.5754(5) 0.2920(5) 0.0384(17) Uani 1 1 d . . . . .
C34 C 0.7076(5) 0.5790(5) 0.2403(5) 0.0415(18) Uani 1 1 d . . . . .
H34 H 0.707564 0.562362 0.198078 0.050 Uiso 1 1 calc R U . . .
C35 C 0.7832(5) 0.6066(6) 0.2497(6) 0.051(2) Uani 1 1 d . . . . .
C36 C 0.7807(6) 0.6329(8) 0.3118(7) 0.063(3) Uani 1 1 d . . . . .
H36 H 0.830866 0.653452 0.318499 0.076 Uiso 1 1 calc R U . . .
C37 C 0.7031(6) 0.6287(8) 0.3647(6) 0.064(3) Uani 1 1 d . . . . .
C38 C 0.6314(6) 0.6012(6) 0.3519(6) 0.050(2) Uani 1 1 d . . . . .
H38 H 0.578802 0.599874 0.385769 0.059 Uiso 1 1 calc R U . . .
C39 C 0.8661(6) 0.6066(7) 0.1943(6) 0.059(3) Uani 1 1 d . . . . .
C40 C 0.8437(8) 0.6494(8) 0.1114(7) 0.071(3) Uani 1 1 d . . . . .
H40A H 0.809685 0.616849 0.096927 0.107 Uiso 1 1 calc R U . . .
H40B H 0.898243 0.659555 0.076695 0.107 Uiso 1 1 calc R U . . .
H40C H 0.808758 0.699156 0.107701 0.107 Uiso 1 1 calc R U . . .
C41 C 0.9392(7) 0.6439(9) 0.2100(9) 0.083(4) Uani 1 1 d . . . . .
H41A H 0.934779 0.699970 0.179767 0.125 Uiso 1 1 calc R U . . .
H41B H 0.996388 0.619391 0.195500 0.125 Uiso 1 1 calc R U . . .
H41C H 0.933688 0.636306 0.264771 0.125 Uiso 1 1 calc R U . . .
C42 C 0.9014(6) 0.5217(7) 0.2000(7) 0.065(3) Uani 1 1 d . . . . .
H42A H 0.915804 0.491494 0.252400 0.098 Uiso 1 1 calc R U . . .
H42B H 0.954356 0.522788 0.163779 0.098 Uiso 1 1 calc R U . . .
H42C H 0.856146 0.497273 0.187465 0.098 Uiso 1 1 calc R U . . .
C43 C 0.6993(8) 0.6459(9) 0.4384(7) 0.0821(19) Uani 1 1 d D . . . .
C44 C 0.6316(10) 0.7119(9) 0.4393(7) 0.0821(19) Uani 1 1 d . . . . .
H44A H 0.643736 0.757892 0.393502 0.123 Uiso 1 1 calc R U . . .
H44B H 0.633251 0.724344 0.485454 0.123 Uiso 1 1 calc R U . . .
H44C H 0.573087 0.696745 0.439478 0.123 Uiso 1 1 calc R U . . .
C45 C 0.7898(8) 0.6465(9) 0.4585(7) 0.0821(19) Uani 1 1 d D . . . .
H45A H 0.827375 0.600869 0.453054 0.123 Uiso 1 1 calc R U . . .
H45B H 0.785961 0.644565 0.511665 0.123 Uiso 1 1 calc R U . . .
H45C H 0.815199 0.694432 0.423856 0.123 Uiso 1 1 calc R U . . .
C46 C 0.6695(10) 0.5730(9) 0.5135(7) 0.0821(19) Uani 1 1 d . . . . .
H46A H 0.606327 0.569303 0.515905 0.123 Uiso 1 1 calc R U . . .
H46B H 0.681672 0.580934 0.559738 0.123 Uiso 1 1 calc R U . . .
H46C H 0.702509 0.524542 0.510445 0.123 Uiso 1 1 calc R U . . .
C47 C 0.5619(5) 0.1853(5) 0.4148(5) 0.0404(18) Uani 1 1 d . . . . .
C48 C 0.5947(5) 0.1576(5) 0.4857(5) 0.0426(18) Uani 1 1 d . . . . .
H48 H 0.578211 0.185394 0.520178 0.051 Uiso 1 1 calc R U . . .
C49 C 0.6517(6) 0.0892(5) 0.5067(5) 0.046(2) Uani 1 1 d . . . . .
C50 C 0.6695(6) 0.0482(5) 0.4577(5) 0.046(2) Uani 1 1 d . . . . .
H50 H 0.706888 0.000786 0.472913 0.055 Uiso 1 1 calc R U . . .
C51 C 0.6357(6) 0.0716(6) 0.3859(6) 0.049(2) Uani 1 1 d . . . . .
C52 C 0.5795(6) 0.1411(5) 0.3681(5) 0.045(2) Uani 1 1 d . . . . .
H52 H 0.552329 0.158402 0.321820 0.054 Uiso 1 1 calc R U . . .
C53 C 0.6915(5) 0.0626(6) 0.5839(5) 0.047(2) Uani 1 1 d . . . . .
C54 C 0.7423(8) 0.1270(8) 0.5838(9) 0.078(4) Uani 1 1 d . . . . .
H54A H 0.773108 0.150789 0.532521 0.116 Uiso 1 1 calc R U . . .
H54B H 0.785382 0.105016 0.621414 0.116 Uiso 1 1 calc R U . . .
H54C H 0.701449 0.166856 0.597351 0.116 Uiso 1 1 calc R U . . .
C55 C 0.7573(8) -0.0089(7) 0.5941(7) 0.073(3) Uani 1 1 d . . . . .
H55A H 0.803187 0.002032 0.550472 0.109 Uiso 1 1 calc R U . . .
H55B H 0.784250 -0.021801 0.641794 0.109 Uiso 1 1 calc R U . . .
H55C H 0.726985 -0.053192 0.596675 0.109 Uiso 1 1 calc R U . . .
C56 C 0.6196(7) 0.0500(11) 0.6486(8) 0.094(5) Uani 1 1 d . . . . .
H56A H 0.569695 0.089324 0.632515 0.141 Uiso 1 1 calc R U . . .
H56B H 0.641263 0.054845 0.692910 0.141 Uiso 1 1 calc R U . . .
H56C H 0.600541 -0.002393 0.662723 0.141 Uiso 1 1 calc R U . . .
C57 C 0.6571(6) 0.0226(6) 0.3339(6) 0.053(2) Uani 1 1 d . . . . .
C58 C 0.7545(8) 0.0228(8) 0.3075(8) 0.076(4) Uani 1 1 d . . . . .
H58A H 0.768643 0.076695 0.278950 0.114 Uiso 1 1 calc R U . . .
H58B H 0.770195 -0.008415 0.274228 0.114 Uiso 1 1 calc R U . . .
H58C H 0.787844 0.000340 0.352349 0.114 Uiso 1 1 calc R U . . .
C59 C 0.6297(7) -0.0602(6) 0.3789(7) 0.061(3) Uani 1 1 d . . . . .
H59A H 0.671952 -0.089009 0.415879 0.091 Uiso 1 1 calc R U . . .
H59B H 0.628661 -0.087566 0.343072 0.091 Uiso 1 1 calc R U . . .
H59C H 0.570832 -0.056771 0.406298 0.091 Uiso 1 1 calc R U . . .
C60 C 0.6053(7) 0.0559(7) 0.2630(6) 0.061(3) Uani 1 1 d . . . . .
H60A H 0.542020 0.059333 0.279764 0.091 Uiso 1 1 calc R U . . .
H60B H 0.618429 0.021492 0.232745 0.091 Uiso 1 1 calc R U . . .
H60C H 0.622486 0.108236 0.231414 0.091 Uiso 1 1 calc R U . . .
C61 C 0.1176(5) 0.3122(5) 0.3589(5) 0.0392(18) Uani 1 1 d . . . . .
C62 C 0.0932(5) 0.2557(5) 0.3354(5) 0.0433(19) Uani 1 1 d . . . . .
H62 H 0.133552 0.234431 0.303005 0.052 Uiso 1 1 calc R U . . .
C63 C 0.0095(5) 0.2303(6) 0.3593(6) 0.047(2) Uani 1 1 d . . . . .
C64 C -0.0471(6) 0.2634(6) 0.4058(5) 0.051(2) Uani 1 1 d . . . . .
H64 H -0.104239 0.245955 0.422301 0.061 Uiso 1 1 calc R U . . .
C65 C -0.0252(6) 0.3207(6) 0.4301(5) 0.049(2) Uani 1 1 d . . . . .
C66 C 0.0582(7) 0.3451(6) 0.4050(5) 0.050(2) Uani 1 1 d . . . . .
H66 H 0.075440 0.384822 0.419457 0.059 Uiso 1 1 calc R U . . .
C67 C -0.0226(7) 0.1671(7) 0.3354(8) 0.065(3) Uani 1 1 d . . . . .
C68 C 0.0472(10) 0.1447(10) 0.2753(10) 0.096(5) Uani 1 1 d . . . . .
H68A H 0.062162 0.192223 0.232250 0.145 Uiso 1 1 calc R U . . .
H68B H 0.022571 0.109909 0.256203 0.145 Uiso 1 1 calc R U . . .
H68C H 0.100325 0.117898 0.299741 0.145 Uiso 1 1 calc R U . . .
C69 C -0.0351(14) 0.0957(10) 0.4008(9) 0.113(6) Uani 1 1 d . . . . .
H69A H -0.035157 0.052165 0.382562 0.170 Uiso 1 1 calc R U . . .
H69B H -0.091463 0.101858 0.430830 0.170 Uiso 1 1 calc R U . . .
H69C H 0.012945 0.084635 0.433071 0.170 Uiso 1 1 calc R U . . .
C70 C -0.1054(11) 0.2013(11) 0.2960(12) 0.114(6) Uani 1 1 d . . . . .
H70A H -0.157050 0.190277 0.334251 0.172 Uiso 1 1 calc R U . . .
H70B H -0.108604 0.177721 0.257567 0.172 Uiso 1 1 calc R U . . .
H70C H -0.104077 0.258011 0.270802 0.172 Uiso 1 1 calc R U . . .
C71 C -0.0894(6) 0.3575(7) 0.4809(7) 0.061(3) Uani 1 1 d . . . . .
C72 C -0.0469(12) 0.3607(13) 0.5439(10) 0.122(6) Uani 1 1 d . U . . .
H72A H 0.005935 0.388805 0.523011 0.184 Uiso 1 1 calc R U . . .
H72B H -0.030171 0.307442 0.577884 0.184 Uiso 1 1 calc R U . . .
H72C H -0.087782 0.388137 0.572966 0.184 Uiso 1 1 calc R U . . .
C73 C -0.1188(15) 0.4400(13) 0.4328(14) 0.154(9) Uani 1 1 d . U . . .
H73A H -0.116539 0.474988 0.461045 0.231 Uiso 1 1 calc R U . . .
H73B H -0.179278 0.442528 0.421249 0.231 Uiso 1 1 calc R U . . .
H73C H -0.079728 0.456296 0.384705 0.231 Uiso 1 1 calc R U . . .
C74 C -0.1734(9) 0.3227(11) 0.5078(11) 0.107(5) Uani 1 1 d . U . . .
H74A H -0.162097 0.265782 0.531822 0.160 Uiso 1 1 calc R U . . .
H74B H -0.207403 0.334857 0.464145 0.160 Uiso 1 1 calc R U . . .
H74C H -0.206928 0.344040 0.545529 0.160 Uiso 1 1 calc R U . . .
C75 C 0.2868(4) 0.6249(5) 0.0566(4) 0.0364(17) Uani 1 1 d . . . . .
C76 C 0.2254(5) 0.6867(5) 0.0532(5) 0.0395(18) Uani 1 1 d . . . . .
H76 H 0.202493 0.695877 0.099268 0.047 Uiso 1 1 calc R U . . .
C77 C 0.1957(5) 0.7365(6) -0.0154(5) 0.045(2) Uani 1 1 d . . . . .
C78 C 0.2322(6) 0.7202(6) -0.0822(5) 0.048(2) Uani 1 1 d . . . . .
H78 H 0.212177 0.752652 -0.130126 0.057 Uiso 1 1 calc R U . . .
C79 C 0.2964(6) 0.6582(6) -0.0803(5) 0.045(2) Uani 1 1 d . . . . .
C80 C 0.3210(6) 0.6083(6) -0.0072(5) 0.046(2) Uani 1 1 d . . . . .
H80 H 0.361408 0.563342 -0.002903 0.055 Uiso 1 1 calc R U . . .
C81 C 0.1269(6) 0.8057(7) -0.0231(6) 0.057(2) Uani 1 1 d . . . . .
C82 C 0.0975(7) 0.8199(8) 0.0539(7) 0.072(3) Uani 1 1 d . . . . .
H82A H 0.082088 0.770697 0.094201 0.108 Uiso 1 1 calc R U . . .
H82B H 0.046046 0.858697 0.047713 0.108 Uiso 1 1 calc R U . . .
H82C H 0.145741 0.839321 0.068195 0.108 Uiso 1 1 calc R U . . .
C83 C 0.0429(9) 0.7912(9) -0.0497(10) 0.096(5) Uani 1 1 d . . . . .
H83A H 0.052202 0.801137 -0.105015 0.143 Uiso 1 1 calc R U . . .
H83B H -0.006730 0.826541 -0.038778 0.143 Uiso 1 1 calc R U . . .
H83C H 0.029943 0.736876 -0.022059 0.143 Uiso 1 1 calc R U . . .
C84 C 0.1623(11) 0.8806(8) -0.0804(9) 0.093(5) Uani 1 1 d . . . . .
H84A H 0.218698 0.886898 -0.066215 0.140 Uiso 1 1 calc R U . . .
H84B H 0.120065 0.925454 -0.079707 0.140 Uiso 1 1 calc R U . . .
H84C H 0.170956 0.877733 -0.132027 0.140 Uiso 1 1 calc R U . . .
C85 C 0.3385(7) 0.6450(7) -0.1539(5) 0.057(2) Uani 1 1 d . . . . .
C86 C 0.2865(9) 0.6880(12) -0.2216(8) 0.104(6) Uani 1 1 d . . . . .
H86A H 0.226287 0.672412 -0.209078 0.155 Uiso 1 1 calc R U . . .
H86B H 0.314675 0.675050 -0.266363 0.155 Uiso 1 1 calc R U . . .
H86C H 0.284714 0.744513 -0.233439 0.155 Uiso 1 1 calc R U . . .
C87 C 0.4297(7) 0.6732(8) -0.1697(6) 0.064(3) Uani 1 1 d . . . . .
H87A H 0.424479 0.728345 -0.174588 0.095 Uiso 1 1 calc R U . . .
H87B H 0.459182 0.667493 -0.217620 0.095 Uiso 1 1 calc R U . . .
H87C H 0.464333 0.641927 -0.127226 0.095 Uiso 1 1 calc R U . . .
C88 C 0.3509(13) 0.5571(10) -0.1415(9) 0.108(6) Uani 1 1 d . . . . .
H88A H 0.387607 0.529585 -0.099579 0.163 Uiso 1 1 calc R U . . .
H88B H 0.379728 0.549492 -0.188795 0.163 Uiso 1 1 calc R U . . .
H88C H 0.293318 0.536166 -0.128415 0.163 Uiso 1 1 calc R U . . .
C89 C 0.8300(13) 0.8385(11) 0.2804(11) 0.060(4) Uani 0.566(5) 1 d . . P A 1
C89A C 0.8882(18) 0.8829(14) 0.2034(14) 0.060(4) Uani 0.434(5) 1 d . . P A 2
C90 C 0.8879(10) 0.8511(11) 0.3255(11) 0.055(3) Uani 0.566(5) 1 d . . P A 1
C90A C 0.9638(8) 0.9057(11) 0.2217(9) 0.055(3) Uani 0.434(5) 1 d G . P A 2
C95A C 0.9800(11) 0.8890(12) 0.2971(8) 0.060(4) Uani 0.434(5) 1 d G . P A 2
H95A H 0.940387 0.860671 0.338439 0.072 Uiso 0.434(5) 1 calc R U P A 2
C94A C 1.0541(13) 0.9139(13) 0.3120(8) 0.063(4) Uani 0.434(5) 1 d G . P A 2
H94A H 1.065134 0.902488 0.363533 0.075 Uiso 0.434(5) 1 calc R U P A 2
C93A C 1.1120(10) 0.9554(12) 0.2515(11) 0.105(8) Uani 0.434(5) 1 d G . P A 2
H93A H 1.162640 0.972377 0.261684 0.126 Uiso 0.434(5) 1 calc R U P A 2
C92A C 1.0958(9) 0.9721(12) 0.1761(10) 0.065(5) Uani 0.434(5) 1 d G . P A 2
H92A H 1.135398 1.000450 0.134740 0.079 Uiso 0.434(5) 1 calc R U P A 2
C91A C 1.0217(10) 0.9472(12) 0.1612(7) 0.074(6) Uani 0.434(5) 1 d G . P A 2
H91A H 1.010651 0.958633 0.109644 0.089 Uiso 0.434(5) 1 calc R U P A 2
C91 C 0.9681(13) 0.8746(18) 0.2863(15) 0.074(6) Uani 0.566(5) 1 d . . P A 1
H91 H 0.982955 0.882515 0.233289 0.089 Uiso 0.566(5) 1 calc R U P A 1
C92 C 1.0280(13) 0.8862(15) 0.3335(11) 0.065(5) Uani 0.566(5) 1 d . . P A 1
H92 H 1.085751 0.899587 0.311386 0.079 Uiso 0.566(5) 1 calc R U P A 1
C93 C 1.0035(16) 0.8785(18) 0.409(2) 0.105(8) Uani 0.566(5) 1 d . . P A 1
H93 H 1.042281 0.890405 0.436789 0.126 Uiso 0.566(5) 1 calc R U P A 1
C94 C 0.9233(13) 0.8535(13) 0.4434(12) 0.063(4) Uani 0.566(5) 1 d . . P A 1
H94 H 0.906901 0.847159 0.495958 0.075 Uiso 0.566(5) 1 calc R U P A 1
C95 C 0.8691(11) 0.8383(12) 0.4045(11) 0.060(4) Uani 0.566(5) 1 d . . P A 1
H95 H 0.815199 0.818017 0.430466 0.072 Uiso 0.566(5) 1 calc R U P A 1


_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
Pt1 Cl1 2.268(5) . ?
Pt1 Cl2 2.313(4) . ?
Pt1 N6 2.050(8) . ?
Pt1 N7 1.985(13) . ?
Pt1A Cl1A 2.167(13) . ?
Pt1A Cl2A 2.329(10) . ?
Pt1A N6 1.908(7) . ?
Pt1A N7A 1.986(17) . ?
Ni1 N1 1.946(7) . ?
Ni1 N2 1.920(7) . ?
Ni1 N3 1.936(7) . ?
Ni1 N4 1.912(6) . ?
N1 C1 1.395(10) . ?
N1 C18 1.378(10) . ?
N2 C13 1.398(10) . ?
N2 C16 1.345(10) . ?
N3 C8 1.374(10) . ?
N3 C11 1.382(10) . ?
N4 C3 1.347(12) . ?
N4 C6 1.404(10) . ?
N5 C22 1.420(12) . ?
N5 C23 1.401(12) . ?
N5 C29 1.328(12) . ?
N6 C28 1.459(14) . ?
N6 C29 1.303(11) . ?
N7 C89 1.13(2) . ?
N7A C89A 1.08(3) . ?
C1 C2 1.417(11) . ?
C1 C32 1.439(12) . ?
C2 C3 1.395(13) . ?
C2 C33 1.504(11) . ?
C3 C4 1.447(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.334(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.452(12) . ?
C6 C7 1.370(13) . ?
C7 C8 1.419(11) . ?
C7 C47 1.479(11) . ?
C8 C9 1.419(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.367(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(13) . ?
C11 C12 1.384(10) . ?
C12 C13 1.352(12) . ?
C12 C61 1.519(11) . ?
C13 C14 1.450(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.315(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.450(11) . ?
C16 C17 1.404(12) . ?
C17 C18 1.379(11) . ?
C17 C75 1.508(11) . ?
C18 C19 1.437(12) . ?
C19 C20 1.423(12) . ?
C19 C32 1.411(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.363(12) . ?
C21 C22 1.526(12) . ?
C21 C30 1.431(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.364(15) . ?
C23 C28 1.363(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.411(15) . ?
C29 C30 1.492(13) . ?
C30 C31 1.395(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.422(12) . ?
C33 C34 1.387(11) . ?
C33 C38 1.371(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(12) . ?
C35 C36 1.413(13) . ?
C35 C39 1.523(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.429(14) . ?
C37 C38 1.366(13) . ?
C37 C43 1.521(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.535(16) . ?
C39 C41 1.515(14) . ?
C39 C42 1.553(16) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.490(19) . ?
C43 C45 1.501(9) . ?
C43 C46 1.615(19) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.387(12) . ?
C47 C52 1.377(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(12) . ?
C49 C50 1.366(13) . ?
C49 C53 1.545(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.414(13) . ?
C51 C52 1.401(13) . ?
C51 C57 1.532(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.511(15) . ?
C53 C55 1.516(14) . ?
C53 C56 1.492(15) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.510(14) . ?
C57 C59 1.535(14) . ?
C57 C60 1.541(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.385(13) . ?
C61 C66 1.395(13) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(12) . ?
C63 C64 1.382(13) . ?
C63 C67 1.553(14) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(15) . ?
C65 C66 1.382(13) . ?
C65 C71 1.534(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.568(19) . ?
C67 C69 1.45(2) . ?
C67 C70 1.514(17) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.46(2) . ?
C71 C73 1.50(2) . ?
C71 C74 1.467(17) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.364(12) . ?
C75 C80 1.356(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.381(11) . ?
C77 C78 1.414(13) . ?
C77 C81 1.517(14) . ?
C78 H78 0.9500 . ?
C78 C79 1.396(14) . ?
C79 C80 1.420(12) . ?
C79 C85 1.525(13) . ?
C80 H80 0.9500 . ?
C81 C82 1.553(15) . ?
C81 C83 1.546(15) . ?
C81 C84 1.523(18) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.511(16) . ?
C85 C87 1.520(15) . ?
C85 C88 1.539(19) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.41(2) . ?
C89A C90A 1.42(3) . ?
C90 C91 1.38(3) . ?
C90 C95 1.41(3) . ?
C90A C95A 1.3900 . ?
C90A C91A 1.3900 . ?
C95A H95A 0.9500 . ?
C95A C94A 1.3900 . ?
C94A H94A 0.9500 . ?
C94A C93A 1.3900 . ?
C93A H93A 0.9500 . ?
C93A C92A 1.3900 . ?
C92A H92A 0.9500 . ?
C92A C91A 1.3900 . ?
C91A H91A 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.46(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.37(4) . ?
C93 H93 0.9500 . ?
C93 C94 1.37(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.31(2) . ?
C95 H95 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 Cl2 179.34(18) . . ?
N6 Pt1 Cl1 92.1(2) . . ?
N6 Pt1 Cl2 88.3(2) . . ?
N7 Pt1 Cl1 91.8(4) . . ?
N7 Pt1 Cl2 87.7(4) . . ?
N7 Pt1 N6 172.4(5) . . ?
Cl1A Pt1A Cl2A 179.0(3) . . ?
N6 Pt1A Cl1A 84.1(3) . . ?
N6 Pt1A Cl2A 96.8(3) . . ?
N6 Pt1A N7A 176.9(7) . . ?
N7A Pt1A Cl1A 96.9(6) . . ?
N7A Pt1A Cl2A 82.2(6) . . ?
N2 Ni1 N1 90.3(3) . . ?
N2 Ni1 N3 89.2(3) . . ?
N3 Ni1 N1 174.9(3) . . ?
N4 Ni1 N1 90.4(3) . . ?
N4 Ni1 N2 175.6(3) . . ?
N4 Ni1 N3 90.4(3) . . ?
C1 N1 Ni1 128.1(5) . . ?
C18 N1 Ni1 125.7(6) . . ?
C18 N1 C1 106.0(7) . . ?
C13 N2 Ni1 125.2(5) . . ?
C16 N2 Ni1 127.4(5) . . ?
C16 N2 C13 107.3(6) . . ?
C8 N3 Ni1 126.9(6) . . ?
C8 N3 C11 104.2(7) . . ?
C11 N3 Ni1 128.9(5) . . ?
C3 N4 Ni1 126.8(5) . . ?
C3 N4 C6 106.6(7) . . ?
C6 N4 Ni1 126.6(6) . . ?
C23 N5 C22 134.5(8) . . ?
C29 N5 C22 117.1(8) . . ?
C29 N5 C23 108.0(8) . . ?
C28 N6 Pt1 126.9(6) . . ?
C28 N6 Pt1A 110.7(6) . . ?
C29 N6 Pt1 130.2(7) . . ?
C29 N6 Pt1A 144.1(7) . . ?
C29 N6 C28 102.9(8) . . ?
C89 N7 Pt1 170.4(16) . . ?
C89A N7A Pt1A 167(2) . . ?
N1 C1 C2 122.5(8) . . ?
N1 C1 C32 110.3(7) . . ?
C2 C1 C32 127.2(7) . . ?
C1 C2 C33 121.3(8) . . ?
C3 C2 C1 121.9(8) . . ?
C3 C2 C33 115.5(7) . . ?
N4 C3 C2 126.9(7) . . ?
N4 C3 C4 109.8(8) . . ?
C2 C3 C4 122.2(8) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 C3 108.0(8) . . ?
C5 C4 H4 126.0 . . ?
C4 C5 H5 126.6 . . ?
C4 C5 C6 106.8(8) . . ?
C6 C5 H5 126.6 . . ?
N4 C6 C5 108.5(8) . . ?
C7 C6 N4 126.0(7) . . ?
C7 C6 C5 125.5(8) . . ?
C6 C7 C8 121.1(8) . . ?
C6 C7 C47 121.3(7) . . ?
C8 C7 C47 117.6(8) . . ?
N3 C8 C7 124.3(8) . . ?
N3 C8 C9 110.9(7) . . ?
C7 C8 C9 123.6(8) . . ?
C8 C9 H9 126.9 . . ?
C10 C9 C8 106.1(8) . . ?
C10 C9 H9 126.9 . . ?
C9 C10 H10 126.4 . . ?
C9 C10 C11 107.2(8) . . ?
C11 C10 H10 126.4 . . ?
N3 C11 C10 111.4(7) . . ?
N3 C11 C12 122.7(8) . . ?
C12 C11 C10 125.7(8) . . ?
C11 C12 C61 119.1(8) . . ?
C13 C12 C11 123.0(8) . . ?
C13 C12 C61 117.8(7) . . ?
N2 C13 C14 106.9(7) . . ?
C12 C13 N2 126.3(7) . . ?
C12 C13 C14 125.2(8) . . ?
C13 C14 H14 125.5 . . ?
C15 C14 C13 108.9(8) . . ?
C15 C14 H14 125.5 . . ?
C14 C15 H15 126.5 . . ?
C14 C15 C16 107.0(8) . . ?
C16 C15 H15 126.5 . . ?
N2 C16 C15 109.7(7) . . ?
N2 C16 C17 125.4(7) . . ?
C17 C16 C15 124.8(8) . . ?
C16 C17 C75 116.0(7) . . ?
C18 C17 C16 122.2(7) . . ?
C18 C17 C75 121.8(8) . . ?
N1 C18 C17 124.4(8) . . ?
N1 C18 C19 111.0(7) . . ?
C17 C18 C19 123.6(8) . . ?
C20 C19 C18 132.7(7) . . ?
C32 C19 C18 106.0(7) . . ?
C32 C19 C20 121.3(8) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 C19 117.6(7) . . ?
C21 C20 H20 121.2 . . ?
C20 C21 C22 127.1(8) . . ?
C20 C21 C30 121.5(8) . . ?
C30 C21 C22 111.2(8) . . ?
N5 C22 C21 99.3(7) . . ?
N5 C22 H22A 111.9 . . ?
N5 C22 H22B 111.9 . . ?
C21 C22 H22A 111.9 . . ?
C21 C22 H22B 111.9 . . ?
H22A C22 H22B 109.6 . . ?
C24 C23 N5 133.3(10) . . ?
C28 C23 N5 104.9(9) . . ?
C28 C23 C24 121.7(10) . . ?
C23 C24 H24 121.9 . . ?
C23 C24 C25 116.1(11) . . ?
C25 C24 H24 121.9 . . ?
C24 C25 H25 118.7 . . ?
C26 C25 C24 122.5(11) . . ?
C26 C25 H25 118.7 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(11) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 122.3 . . ?
C26 C27 C28 115.4(11) . . ?
C28 C27 H27 122.3 . . ?
C23 C28 N6 109.6(9) . . ?
C23 C28 C27 122.9(11) . . ?
C27 C28 N6 127.5(10) . . ?
N5 C29 C30 107.7(8) . . ?
N6 C29 N5 114.6(9) . . ?
N6 C29 C30 137.6(9) . . ?
C21 C30 C29 104.0(7) . . ?
C31 C30 C21 121.9(8) . . ?
C31 C30 C29 134.0(8) . . ?
C30 C31 H31 121.8 . . ?
C30 C31 C32 116.5(7) . . ?
C32 C31 H31 121.8 . . ?
C19 C32 C1 106.2(7) . . ?
C19 C32 C31 121.0(8) . . ?
C31 C32 C1 132.8(7) . . ?
C34 C33 C2 119.7(7) . . ?
C38 C33 C2 119.9(7) . . ?
C38 C33 C34 119.9(8) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.9(8) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 118.4(8) . . ?
C34 C35 C39 119.9(8) . . ?
C36 C35 C39 121.7(8) . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(9) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C43 123.1(9) . . ?
C38 C37 C36 118.3(9) . . ?
C38 C37 C43 118.4(10) . . ?
C33 C38 H38 118.8 . . ?
C37 C38 C33 122.3(8) . . ?
C37 C38 H38 118.8 . . ?
C35 C39 C40 109.5(8) . . ?
C35 C39 C42 110.5(10) . . ?
C40 C39 C42 106.2(9) . . ?
C41 C39 C35 112.4(9) . . ?
C41 C39 C40 110.1(11) . . ?
C41 C39 C42 108.0(9) . . ?
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 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 C46 112.1(12) . . ?
C44 C43 C37 110.9(10) . . ?
C44 C43 C45 119.1(13) . . ?
C44 C43 C46 104.8(11) . . ?
C45 C43 C37 111.7(10) . . ?
C45 C43 C46 97.1(11) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C7 122.7(8) . . ?
C52 C47 C7 117.8(7) . . ?
C52 C47 C48 119.5(8) . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.4(9) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C53 119.1(8) . . ?
C50 C49 C48 118.1(8) . . ?
C50 C49 C53 122.8(8) . . ?
C49 C50 H50 117.9 . . ?
C49 C50 C51 124.3(8) . . ?
C51 C50 H50 117.9 . . ?
C50 C51 C57 121.9(8) . . ?
C52 C51 C50 114.7(9) . . ?
C52 C51 C57 123.4(9) . . ?
C47 C52 C51 122.8(8) . . ?
C47 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C54 C53 C49 108.6(9) . . ?
C54 C53 C55 106.2(9) . . ?
C55 C53 C49 111.7(9) . . ?
C56 C53 C49 109.9(8) . . ?
C56 C53 C54 107.9(11) . . ?
C56 C53 C55 112.4(10) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C51 C57 C59 109.0(8) . . ?
C51 C57 C60 112.0(8) . . ?
C58 C57 C51 107.6(9) . . ?
C58 C57 C59 112.5(9) . . ?
C58 C57 C60 109.1(9) . . ?
C59 C57 C60 106.6(9) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C12 121.1(7) . . ?
C62 C61 C66 120.5(8) . . ?
C66 C61 C12 118.2(8) . . ?
C61 C62 H62 120.1 . . ?
C61 C62 C63 119.8(8) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 C67 122.8(9) . . ?
C64 C63 C62 118.0(9) . . ?
C64 C63 C67 119.2(8) . . ?
C63 C64 H64 118.1 . . ?
C63 C64 C65 123.9(8) . . ?
C65 C64 H64 118.1 . . ?
C64 C65 C71 123.1(8) . . ?
C66 C65 C64 116.7(9) . . ?
C66 C65 C71 120.1(10) . . ?
C61 C66 H66 119.5 . . ?
C65 C66 C61 121.1(9) . . ?
C65 C66 H66 119.5 . . ?
C63 C67 C68 110.9(9) . . ?
C69 C67 C63 111.4(11) . . ?
C69 C67 C68 106.7(12) . . ?
C69 C67 C70 112.7(13) . . ?
C70 C67 C63 108.6(10) . . ?
C70 C67 C68 106.6(13) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C65 111.2(10) . . ?
C72 C71 C73 107.9(16) . . ?
C72 C71 C74 112.1(12) . . ?
C73 C71 C65 108.6(11) . . ?
C74 C71 C65 114.6(11) . . ?
C74 C71 C73 101.8(14) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C17 121.3(7) . . ?
C80 C75 C17 117.0(7) . . ?
C80 C75 C76 121.7(8) . . ?
C75 C76 H76 119.1 . . ?
C75 C76 C77 121.9(8) . . ?
C77 C76 H76 119.1 . . ?
C76 C77 C78 116.7(9) . . ?
C76 C77 C81 124.6(9) . . ?
C78 C77 C81 118.7(8) . . ?
C77 C78 H78 118.8 . . ?
C79 C78 C77 122.4(8) . . ?
C79 C78 H78 118.8 . . ?
C78 C79 C80 117.2(8) . . ?
C78 C79 C85 121.3(8) . . ?
C80 C79 C85 121.5(9) . . ?
C75 C80 C79 120.0(9) . . ?
C75 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C77 C81 C82 113.1(8) . . ?
C77 C81 C83 110.0(10) . . ?
C77 C81 C84 110.7(9) . . ?
C83 C81 C82 106.2(10) . . ?
C84 C81 C82 107.1(11) . . ?
C84 C81 C83 109.6(11) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C79 C85 C88 110.5(9) . . ?
C86 C85 C79 113.1(10) . . ?
C86 C85 C87 110.3(10) . . ?
C86 C85 C88 109.5(12) . . ?
C87 C85 C79 106.1(8) . . ?
C87 C85 C88 107.2(11) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N7 C89 C90 171(2) . . ?
N7A C89A C90A 170(3) . . ?
C91 C90 C89 114(2) . . ?
C91 C90 C95 121.2(18) . . ?
C95 C90 C89 124.3(17) . . ?
C95A C90A C89A 122.1(15) . . ?
C95A C90A C91A 120.0 . . ?
C91A C90A C89A 117.8(15) . . ?
C90A C95A H95A 120.0 . . ?
C94A C95A C90A 120.0 . . ?
C94A C95A H95A 120.0 . . ?
C95A C94A H94A 120.0 . . ?
C95A C94A C93A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C92A C93A C94A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C93A C92A H92A 120.0 . . ?
C93A C92A C91A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C90A C91A H91A 120.0 . . ?
C92A C91A C90A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C90 C91 H91 122.9 . . ?
C90 C91 C92 114(2) . . ?
C92 C91 H91 122.9 . . ?
C91 C92 H92 119.1 . . ?
C93 C92 C91 121.9(19) . . ?
C93 C92 H92 119.1 . . ?
C92 C93 H93 119.9 . . ?
C92 C93 C94 120(2) . . ?
C94 C93 H93 119.9 . . ?
C93 C94 H94 119.9 . . ?
C95 C94 C93 120(2) . . ?
C95 C94 H94 119.9 . . ?
C90 C95 H95 118.9 . . ?
C94 C95 C90 122.2(18) . . ?
C94 C95 H95 118.9 . . ?

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
Pt1 N6 C28 C23 -177.0(6) . . . . ?
Pt1 N6 C28 C27 1.1(15) . . . . ?
Pt1 N6 C29 N5 176.8(6) . . . . ?
Pt1 N6 C29 C30 1.5(17) . . . . ?
Pt1A N6 C28 C23 168.8(7) . . . . ?
Pt1A N6 C28 C27 -13.1(13) . . . . ?
Pt1A N6 C29 N5 -160.9(9) . . . . ?
Pt1A N6 C29 C30 24(2) . . . . ?
Ni1 N1 C1 C2 1.7(11) . . . . ?
Ni1 N1 C1 C32 178.4(5) . . . . ?
Ni1 N1 C18 C17 16.9(11) . . . . ?
Ni1 N1 C18 C19 -174.0(5) . . . . ?
Ni1 N2 C13 C12 -17.5(12) . . . . ?
Ni1 N2 C13 C14 176.2(6) . . . . ?
Ni1 N2 C16 C15 -177.8(6) . . . . ?
Ni1 N2 C16 C17 -0.2(13) . . . . ?
Ni1 N3 C8 C7 14.9(12) . . . . ?
Ni1 N3 C8 C9 -177.0(6) . . . . ?
Ni1 N3 C11 C10 179.0(6) . . . . ?
Ni1 N3 C11 C12 3.8(12) . . . . ?
Ni1 N4 C3 C2 -15.1(13) . . . . ?
Ni1 N4 C3 C4 177.0(6) . . . . ?
Ni1 N4 C6 C5 -179.6(6) . . . . ?
Ni1 N4 C6 C7 0.0(12) . . . . ?
N1 C1 C2 C3 10.1(12) . . . . ?
N1 C1 C2 C33 176.6(7) . . . . ?
N1 C1 C32 C19 -5.8(8) . . . . ?
N1 C1 C32 C31 175.5(8) . . . . ?
N1 C18 C19 C20 176.5(8) . . . . ?
N1 C18 C19 C32 -6.0(9) . . . . ?
N2 C13 C14 C15 2.5(11) . . . . ?
N2 C16 C17 C18 -13.2(14) . . . . ?
N2 C16 C17 C75 169.3(8) . . . . ?
N3 C8 C9 C10 -3.6(10) . . . . ?
N3 C11 C12 C13 10.8(14) . . . . ?
N3 C11 C12 C61 -173.2(8) . . . . ?
N4 C3 C4 C5 4.7(11) . . . . ?
N4 C6 C7 C8 -14.8(13) . . . . ?
N4 C6 C7 C47 165.7(8) . . . . ?
N5 C23 C24 C25 176.1(10) . . . . ?
N5 C23 C28 N6 -1.1(11) . . . . ?
N5 C23 C28 C27 -179.3(9) . . . . ?
N5 C29 C30 C21 2.6(10) . . . . ?
N5 C29 C30 C31 -175.0(10) . . . . ?
N6 C29 C30 C21 178.2(11) . . . . ?
N6 C29 C30 C31 1(2) . . . . ?
C1 N1 C18 C17 -166.7(8) . . . . ?
C1 N1 C18 C19 2.5(8) . . . . ?
C1 C2 C3 N4 -3.5(13) . . . . ?
C1 C2 C3 C4 163.0(8) . . . . ?
C1 C2 C33 C34 -73.8(11) . . . . ?
C1 C2 C33 C38 113.1(10) . . . . ?
C2 C1 C32 C19 170.7(8) . . . . ?
C2 C1 C32 C31 -8.0(14) . . . . ?
C2 C3 C4 C5 -163.8(8) . . . . ?
C2 C33 C34 C35 -171.4(9) . . . . ?
C2 C33 C38 C37 171.1(10) . . . . ?
C3 N4 C6 C5 0.6(9) . . . . ?
C3 N4 C6 C7 -179.8(8) . . . . ?
C3 C2 C33 C34 93.4(10) . . . . ?
C3 C2 C33 C38 -79.7(10) . . . . ?
C3 C4 C5 C6 -4.1(10) . . . . ?
C4 C5 C6 N4 2.4(10) . . . . ?
C4 C5 C6 C7 -177.3(8) . . . . ?
C5 C6 C7 C8 164.7(8) . . . . ?
C5 C6 C7 C47 -14.7(13) . . . . ?
C6 N4 C3 C2 164.8(8) . . . . ?
C6 N4 C3 C4 -3.1(9) . . . . ?
C6 C7 C8 N3 7.0(13) . . . . ?
C6 C7 C8 C9 -159.5(8) . . . . ?
C6 C7 C47 C48 62.9(12) . . . . ?
C6 C7 C47 C52 -117.6(9) . . . . ?
C7 C8 C9 C10 164.5(8) . . . . ?
C7 C47 C48 C49 -174.6(8) . . . . ?
C7 C47 C52 C51 174.9(8) . . . . ?
C8 N3 C11 C10 -0.7(9) . . . . ?
C8 N3 C11 C12 -175.8(8) . . . . ?
C8 C7 C47 C48 -116.6(9) . . . . ?
C8 C7 C47 C52 62.9(11) . . . . ?
C8 C9 C10 C11 3.0(10) . . . . ?
C9 C10 C11 N3 -1.5(10) . . . . ?
C9 C10 C11 C12 173.5(9) . . . . ?
C10 C11 C12 C13 -163.7(9) . . . . ?
C10 C11 C12 C61 12.3(13) . . . . ?
C11 N3 C8 C7 -165.4(8) . . . . ?
C11 N3 C8 C9 2.6(9) . . . . ?
C11 C12 C13 N2 -3.7(14) . . . . ?
C11 C12 C13 C14 160.2(9) . . . . ?
C11 C12 C61 C62 -72.1(11) . . . . ?
C11 C12 C61 C66 112.3(9) . . . . ?
C12 C13 C14 C15 -163.9(9) . . . . ?
C12 C61 C62 C63 -176.9(8) . . . . ?
C12 C61 C66 C65 177.4(8) . . . . ?
C13 N2 C16 C15 -0.7(10) . . . . ?
C13 N2 C16 C17 177.0(8) . . . . ?
C13 C12 C61 C62 104.1(10) . . . . ?
C13 C12 C61 C66 -71.5(11) . . . . ?
C13 C14 C15 C16 -2.9(11) . . . . ?
C14 C15 C16 N2 2.3(11) . . . . ?
C14 C15 C16 C17 -175.4(9) . . . . ?
C15 C16 C17 C18 164.1(9) . . . . ?
C15 C16 C17 C75 -13.4(13) . . . . ?
C16 N2 C13 C12 165.2(9) . . . . ?
C16 N2 C13 C14 -1.0(9) . . . . ?
C16 C17 C18 N1 4.2(13) . . . . ?
C16 C17 C18 C19 -163.6(8) . . . . ?
C16 C17 C75 C76 78.2(11) . . . . ?
C16 C17 C75 C80 -101.7(9) . . . . ?
C17 C18 C19 C20 -14.2(14) . . . . ?
C17 C18 C19 C32 163.2(7) . . . . ?
C17 C75 C76 C77 179.2(8) . . . . ?
C17 C75 C80 C79 -176.9(8) . . . . ?
C18 N1 C1 C2 -174.7(7) . . . . ?
C18 N1 C1 C32 2.1(8) . . . . ?
C18 C17 C75 C76 -99.3(10) . . . . ?
C18 C17 C75 C80 80.8(11) . . . . ?
C18 C19 C20 C21 175.7(8) . . . . ?
C18 C19 C32 C1 6.9(8) . . . . ?
C18 C19 C32 C31 -174.2(7) . . . . ?
C19 C20 C21 C22 -177.9(8) . . . . ?
C19 C20 C21 C30 -2.5(12) . . . . ?
C20 C19 C32 C1 -175.3(7) . . . . ?
C20 C19 C32 C31 3.6(12) . . . . ?
C20 C21 C22 N5 169.5(8) . . . . ?
C20 C21 C30 C29 -173.5(8) . . . . ?
C20 C21 C30 C31 4.5(14) . . . . ?
C21 C30 C31 C32 -2.1(13) . . . . ?
C22 N5 C23 C24 10.0(18) . . . . ?
C22 N5 C23 C28 -173.0(10) . . . . ?
C22 N5 C29 N6 175.8(8) . . . . ?
C22 N5 C29 C30 -7.6(11) . . . . ?
C22 C21 C30 C29 2.5(10) . . . . ?
C22 C21 C30 C31 -179.5(8) . . . . ?
C23 N5 C22 C21 -179.2(9) . . . . ?
C23 N5 C29 N6 1.5(11) . . . . ?
C23 N5 C29 C30 178.2(7) . . . . ?
C23 C24 C25 C26 2.7(16) . . . . ?
C24 C23 C28 N6 176.4(9) . . . . ?
C24 C23 C28 C27 -1.8(16) . . . . ?
C24 C25 C26 C27 -2.6(17) . . . . ?
C25 C26 C27 C28 0.2(16) . . . . ?
C26 C27 C28 N6 -175.9(10) . . . . ?
C26 C27 C28 C23 2.0(15) . . . . ?
C28 N6 C29 N5 -2.1(11) . . . . ?
C28 N6 C29 C30 -177.3(11) . . . . ?
C28 C23 C24 C25 -0.6(15) . . . . ?
C29 N5 C22 C21 8.5(10) . . . . ?
C29 N5 C23 C24 -177.2(11) . . . . ?
C29 N5 C23 C28 -0.2(10) . . . . ?
C29 N6 C28 C23 1.9(11) . . . . ?
C29 N6 C28 C27 180.0(10) . . . . ?
C29 C30 C31 C32 175.1(9) . . . . ?
C30 C21 C22 N5 -6.2(9) . . . . ?
C30 C31 C32 C1 176.8(8) . . . . ?
C30 C31 C32 C19 -1.8(12) . . . . ?
C32 C1 C2 C3 -166.0(8) . . . . ?
C32 C1 C2 C33 0.4(12) . . . . ?
C32 C19 C20 C21 -1.4(12) . . . . ?
C33 C2 C3 N4 -170.7(8) . . . . ?
C33 C2 C3 C4 -4.2(12) . . . . ?
C33 C34 C35 C36 -1.7(15) . . . . ?
C33 C34 C35 C39 177.3(9) . . . . ?
C34 C33 C38 C37 -2.0(16) . . . . ?
C34 C35 C36 C37 1.8(17) . . . . ?
C34 C35 C39 C40 53.4(14) . . . . ?
C34 C35 C39 C41 176.0(11) . . . . ?
C34 C35 C39 C42 -63.3(12) . . . . ?
C35 C36 C37 C38 -2.0(18) . . . . ?
C35 C36 C37 C43 171.8(12) . . . . ?
C36 C35 C39 C40 -127.7(12) . . . . ?
C36 C35 C39 C41 -5.1(16) . . . . ?
C36 C35 C39 C42 115.6(12) . . . . ?
C36 C37 C38 C33 2.1(18) . . . . ?
C36 C37 C43 C44 120.5(14) . . . . ?
C36 C37 C43 C45 -15.0(19) . . . . ?
C36 C37 C43 C46 -122.7(14) . . . . ?
C38 C33 C34 C35 1.7(14) . . . . ?
C38 C37 C43 C44 -65.6(16) . . . . ?
C38 C37 C43 C45 158.9(12) . . . . ?
C38 C37 C43 C46 51.1(15) . . . . ?
C39 C35 C36 C37 -177.1(11) . . . . ?
C43 C37 C38 C33 -172.0(11) . . . . ?
C47 C7 C8 N3 -173.5(8) . . . . ?
C47 C7 C8 C9 20.0(12) . . . . ?
C47 C48 C49 C50 -4.1(13) . . . . ?
C47 C48 C49 C53 176.3(8) . . . . ?
C48 C47 C52 C51 -5.6(14) . . . . ?
C48 C49 C50 C51 1.9(14) . . . . ?
C48 C49 C53 C54 -58.6(11) . . . . ?
C48 C49 C53 C55 -175.4(9) . . . . ?
C48 C49 C53 C56 59.2(13) . . . . ?
C49 C50 C51 C52 -1.4(14) . . . . ?
C49 C50 C51 C57 -179.2(9) . . . . ?
C50 C49 C53 C54 121.9(11) . . . . ?
C50 C49 C53 C55 5.0(13) . . . . ?
C50 C49 C53 C56 -120.4(12) . . . . ?
C50 C51 C52 C47 3.2(13) . . . . ?
C50 C51 C57 C58 -65.9(12) . . . . ?
C50 C51 C57 C59 56.4(12) . . . . ?
C50 C51 C57 C60 174.2(9) . . . . ?
C52 C47 C48 C49 6.0(13) . . . . ?
C52 C51 C57 C58 116.4(11) . . . . ?
C52 C51 C57 C59 -121.2(10) . . . . ?
C52 C51 C57 C60 -3.5(13) . . . . ?
C53 C49 C50 C51 -178.6(9) . . . . ?
C57 C51 C52 C47 -179.0(9) . . . . ?
C61 C12 C13 N2 -179.7(8) . . . . ?
C61 C12 C13 C14 -15.9(13) . . . . ?
C61 C62 C63 C64 0.5(13) . . . . ?
C61 C62 C63 C67 -179.9(9) . . . . ?
C62 C61 C66 C65 1.8(13) . . . . ?
C62 C63 C64 C65 0.1(15) . . . . ?
C62 C63 C67 C68 -6.3(15) . . . . ?
C62 C63 C67 C69 112.3(14) . . . . ?
C62 C63 C67 C70 -123.0(13) . . . . ?
C63 C64 C65 C66 0.2(14) . . . . ?
C63 C64 C65 C71 179.2(9) . . . . ?
C64 C63 C67 C68 173.3(11) . . . . ?
C64 C63 C67 C69 -68.1(14) . . . . ?
C64 C63 C67 C70 56.6(15) . . . . ?
C64 C65 C66 C61 -1.1(13) . . . . ?
C64 C65 C71 C72 133.6(13) . . . . ?
C64 C65 C71 C73 -107.9(15) . . . . ?
C64 C65 C71 C74 5.1(16) . . . . ?
C66 C61 C62 C63 -1.4(13) . . . . ?
C66 C65 C71 C72 -47.5(16) . . . . ?
C66 C65 C71 C73 71.0(16) . . . . ?
C66 C65 C71 C74 -176.0(12) . . . . ?
C67 C63 C64 C65 -179.5(9) . . . . ?
C71 C65 C66 C61 179.8(9) . . . . ?
C75 C17 C18 N1 -178.4(7) . . . . ?
C75 C17 C18 C19 13.8(12) . . . . ?
C75 C76 C77 C78 -0.1(13) . . . . ?
C75 C76 C77 C81 179.2(9) . . . . ?
C76 C75 C80 C79 3.2(13) . . . . ?
C76 C77 C78 C79 -1.3(13) . . . . ?
C76 C77 C81 C82 4.6(14) . . . . ?
C76 C77 C81 C83 -113.9(12) . . . . ?
C76 C77 C81 C84 124.7(11) . . . . ?
C77 C78 C79 C80 3.5(13) . . . . ?
C77 C78 C79 C85 -176.3(9) . . . . ?
C78 C77 C81 C82 -176.1(9) . . . . ?
C78 C77 C81 C83 65.4(13) . . . . ?
C78 C77 C81 C84 -55.9(13) . . . . ?
C78 C79 C80 C75 -4.4(13) . . . . ?
C78 C79 C85 C86 -16.9(15) . . . . ?
C78 C79 C85 C87 104.1(11) . . . . ?
C78 C79 C85 C88 -140.1(12) . . . . ?
C80 C75 C76 C77 -0.9(13) . . . . ?
C80 C79 C85 C86 163.2(11) . . . . ?
C80 C79 C85 C87 -75.8(12) . . . . ?
C80 C79 C85 C88 40.1(14) . . . . ?
C81 C77 C78 C79 179.3(9) . . . . ?
C85 C79 C80 C75 175.5(8) . . . . ?
C89 C90 C91 C92 -179(2) . . . . ?
C89 C90 C95 C94 -177(2) . . . . ?
C89A C90A C95A C94A -179(2) . . . . ?
C89A C90A C91A C92A 179(2) . . . . ?
C90 C91 C92 C93 -3(4) . . . . ?
C90A C95A C94A C93A 0.0 . . . . ?
C95A C90A C91A C92A 0.0 . . . . ?
C95A C94A C93A C92A 0.0 . . . . ?
C94A C93A C92A C91A 0.0 . . . . ?
C93A C92A C91A C90A 0.0 . . . . ?
C91A C90A C95A C94A 0.0 . . . . ?
C91 C90 C95 C94 5(3) . . . . ?
C91 C92 C93 C94 5(4) . . . . ?
C92 C93 C94 C95 -1(4) . . . . ?
C93 C94 C95 C90 -4(3) . . . . ?
C95 C90 C91 C92 -1(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 259 electrons were
found in a volume of 1112Å^3 in 3 voids per unit cell.
This is consistent with the presence of 1[C7H8], 
1[C7H8], 0.5[C7H8] per Formula Unit which
 account for 250 electrons 
per unit cell.
;
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 0.500 437.3 105.5 '2 C7H8'
2 -0.071 0.500 0.000 652.8 153.2 '2 C7H8;1 C7H8'
3 0.183 0.622 0.686 11.4 0.0 ?
4 0.817 0.378 0.314 11.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.549
_oxdiff_exptl_absorpt_empirical_full_min 0.625
