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

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

data_lem_79_1
_database_code_depnum_ccdc_archive 'CCDC 2377387'
loop_
_audit_author_name
_audit_author_address
'Sophie Anferov'
;Uchicago
United States of America
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            '[((hexadiene)Pt)2Ttftt](BArF4)2'
_chemical_name_systematic        
"(μ-1,1',3,3'-tetrathiafulvalene-4,4',5,5'-tetrathiolato cation)-bis(hexa-1,5-diene)-di-platinum(ii) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate dichloromethane solvate"
_chemical_formula_moiety         'C18 H20 Pt2 S8, 2(C32 H12 B F24), C H2 Cl2'
_chemical_formula_sum            'C83 H46 B2 Cl2 F48 Pt2 S8'
_chemical_formula_weight         2694.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         PtS8B2F48C80H60
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 '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                   12.7858(5)
_cell_length_b                   19.3482(6)
_cell_length_c                   20.0914(6)
_cell_angle_alpha                81.874(3)
_cell_angle_beta                 71.534(3)
_cell_angle_gamma                78.323(3)
_cell_volume                     4600.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18647
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      77.4560
_cell_measurement_theta_min      3.3900
_shelx_estimated_absorpt_T_max   0.461
_shelx_estimated_absorpt_T_min   0.238
_exptl_absorpt_coefficient_mu    9.151
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull brownish green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -2 -1 0.0676
1 2 1 0.1011
-1 1 1 0.0592
2 -9 -7 0.0626
5 -5 -5 0.0888
2 -7 -9 0.0640
-5 2 6 0.0652
-7 0 4 0.0760
7 0 -4 0.1068
4 11 8 0.0842
-2 -5 -13 0.0510
-4 0 9 0.0736
2 5 13 0.0446
7 3 -3 0.1123
5 -2 11 0.0477
-4 3 -12 0.0464
-8 -1 -7 0.0454
0 -11 4 0.0765
4 -9 4 0.0653
-3 10 -4 0.0707

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9980 -2.0029 -0.9994 0.0421 0.1291 0.1261
0.9980 2.0029 0.9994 -0.0421 -0.1291 -0.1261
-0.9996 0.9980 0.9994 -0.0298 -0.1438 0.1299
2.0764 -9.0893 -6.6674 0.2241 0.9348 -0.2756
5.0455 -4.9533 -5.3380 0.1736 0.7261 -0.6653
1.9340 -7.4635 -8.5721 0.4042 0.8483 -0.3422
-5.4375 2.4939 5.9694 -0.2719 -0.5718 0.7741
-6.7100 -0.4844 3.8736 -0.1690 -0.3563 0.9190
6.6866 0.4162 -3.9252 0.1715 0.3616 -0.9164
4.0116 10.7104 7.9028 -0.3862 -0.8089 -0.4434
-2.1702 -5.0297 -12.5101 0.8240 0.5665 -0.0092
-4.2234 -0.1415 8.5430 -0.5447 -0.3752 0.7501
1.8508 4.8293 12.5095 -0.8230 -0.5658 0.0509
6.8165 3.2632 -3.4417 0.2032 0.1407 -0.9690
4.9305 -2.1248 11.3727 -0.9662 0.1273 -0.2243
-3.5407 3.1092 -11.7381 0.9910 -0.1304 0.0307
-7.8930 -1.3472 -7.4954 0.6554 -0.0867 0.7503
0.4659 -11.3334 3.6520 -0.5484 0.7975 0.2514
3.8552 -9.4199 3.5395 -0.5561 0.8091 -0.1898
-2.9793 10.1469 -3.6421 0.5651 -0.8221 0.0695

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1324
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49286
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         86.973
_diffrn_reflns_theta_min         3.435
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -50.00   0.50    0.50    --  -48.25  96.00  71.00   52
  2  ω    -21.00  70.00   0.50    0.50    --   48.25 -96.00 -37.00  182
  3  ω   -106.00 -69.00   0.50    3.20    -- -106.00  96.00  71.00   74
  4  ω    -66.00 -35.00   0.50    3.20    -- -106.00  96.00  71.00   62
  5  ω     50.00  75.00   0.50    3.20    --  113.25 -96.00 -37.00   50
  6  ω    145.00 171.00   0.50    3.20    --  113.25  96.00  71.00   52
  7  ω    -60.00  21.00   0.50    0.50    --  -48.25  57.00-180.00  162
  8  ω    -20.00  24.00   0.50    0.50    --  -48.25  19.00 150.00   88
  9  ω   -114.00 -79.00   0.50    0.50    --  -48.25   0.00 -90.00   70
 10  ω   -118.00 -91.00   0.50    0.50    --  -48.25   0.00-180.00   54
 11  ω   -116.00 -74.00   0.50    0.50    --  -48.25-125.00  60.00   84
 12  ω     20.00  91.00   0.50    0.50    --   48.25-125.00-180.00  142
 13  ω    -15.00  12.00   0.50    0.50    --   48.25 -19.00-180.00   54
 14  ω    -26.00  17.00   0.50    0.50    --   48.25 -19.00-150.00   86
 15  ω    -20.00  62.00   0.50    0.50    --   48.25 -57.00 -30.00  164
 16  ω   -108.00 -41.00   0.50    3.20    -- -106.00 109.00 -81.65  134
 17  ω   -141.00 -93.00   0.50    3.20    -- -106.00 -15.00  30.00   96
 18  ω   -171.00 -84.00   0.50    3.20    -- -106.00 -77.00  60.00  174
 19  ω   -176.00-150.00   0.50    3.20    -- -106.00 -15.00  30.00   52
 20  ω    -74.00 -39.00   0.50    3.20    -- -106.00  61.00-180.00   70
 21  ω   -148.00-121.00   0.50    3.20    -- -106.00 -96.00 -37.00   54
 22  ω    -63.00 -37.00   0.50    3.20    -- -106.00  61.00 -90.00   52
 23  ω   -176.00 -93.00   0.50    3.20    -- -106.00 -30.00 -60.00  166
 24  ω   -105.00 -68.00   0.50    3.20    -- -106.00 102.00 -25.92   74
 25  ω   -108.00 -66.00   0.50    3.20    -- -106.00 125.00-150.00   84
 26  ω    -67.00 -36.00   0.50    3.20    -- -106.00 125.00-180.00   62
 27  ω   -119.00 -93.00   0.50    3.20    -- -106.00 -96.00 -37.00   52
 28  ω    -60.00 -35.00   0.50    3.20    -- -106.00 102.00 -25.92   50
 29  ω     81.00 106.00   0.50    3.20    --  113.25 -94.00 150.00   50
 30  ω     42.00  67.00   0.50    3.20    --  113.25 -61.00 -60.00   50
 31  ω     49.00  76.00   0.50    3.20    --  113.25 -94.00 150.00   54
 32  ω    113.00 177.00   0.50    3.20    --  113.25  61.00-120.00  128
 33  ω    100.00 126.00   0.50    3.20    --  113.25  15.00-180.00   52
 34  ω    138.00 177.00   0.50    3.20    --  113.25  30.00 150.00   78
 35  ω     44.00 104.00   0.50    3.20    --  113.25 -94.00   0.00  120
 36  ω     46.00  99.00   0.50    3.20    --  113.25 -94.00  60.00  106
 37  ω     49.00 106.00   0.50    3.20    --  113.25 -94.00 120.00  114
 38  ω    102.00 127.00   0.50    3.20    --  113.25  30.00 150.00   50
 39  ω    134.00 169.00   0.50    3.20    --  113.25  30.00-180.00   70
 40  ω    101.00 131.00   0.50    3.20    --  113.25  30.00-180.00   60
 41  ω     44.00  71.00   0.50    3.20    --  113.25 -61.00 -30.00   54
 42  ω     48.00 106.00   0.50    3.20    --  113.25 -94.00-180.00  116
 43  ω     79.00 106.00   0.50    3.20    --  113.25 -94.00  90.00   54
 44  ω     42.00  68.00   0.50    3.20    --  113.25 -61.00-120.00   52
 45  ω     45.00  70.00   0.50    3.20    --  113.25-125.00-120.00   50
 46  ω     42.00  67.00   0.50    3.20    --  113.25 -61.00   0.00   50
 47  ω     42.00  71.00   0.50    3.20    --  113.25 -61.00-150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0183904000
_diffrn_orient_matrix_UB_12      0.0242872000
_diffrn_orient_matrix_UB_13      -0.0724442000
_diffrn_orient_matrix_UB_21      0.0454746000
_diffrn_orient_matrix_UB_22      -0.0758117000
_diffrn_orient_matrix_UB_23      -0.0226890000
_diffrn_orient_matrix_UB_31      -0.1191578000
_diffrn_orient_matrix_UB_32      -0.0178700000
_diffrn_orient_matrix_UB_33      0.0285951000
_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                13472
_reflns_number_total             18715
_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 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         6.654
_refine_diff_density_min         -2.671
_refine_diff_density_rms         0.365
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1406
_refine_ls_number_reflns         18715
_refine_ls_number_restraints     2840
_refine_ls_R_factor_all          0.1973
_refine_ls_R_factor_gt           0.1632
_refine_ls_restrained_S_all      1.043
_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)+(0.0090P)²+345.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3507
_refine_ls_wR_factor_ref         0.3697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F40-C74
 1.32 with sigma of 0.01
 F24-C49 \\sim F22-C49 \\sim F23-C49 \\sim F19-C50 \\sim F20-C50 \\sim F21-C50
\\sim F16-C41 \\sim F18-C41
 \\sim F17-C41 \\sim F14-C42 \\sim F15-C42 \\sim F13-C42 \\sim F4-C25 \\sim
F6-C25 \\sim F5-C25 \\sim F2-C26 ~
 F3-C26 \\sim F1-C26 \\sim F12-C34 \\sim F10-C34 \\sim F11-C34 \\sim F9-C33
\\sim F8-C33 \\sim F7-C33
 with sigma of 0.01
 C25-C23 \\sim C26-C21 \\sim C42-C39 \\sim C41-C37 \\sim C50-C45 \\sim C49-C47
\\sim C33-C31 \\sim C34-C29
 with sigma of 0.01
 C73-C71 \\sim C74-C69 \\sim C66-C61 \\sim C65-C63 \\sim C58-C55 \\sim C57-C53
\\sim C82-C77 \\sim C81-C79
 with sigma of 0.01
 F36-C66 \\sim F34-C66 \\sim F35-C66 \\sim F32-C65 \\sim F31-C65 \\sim F33-C65
\\sim F37-C73 \\sim F38-C73
 \\sim F39-C73 \\sim F42-C74 \\sim F40-C74 \\sim F41-C74 \\sim F47-C82 \\sim
F48-C82 \\sim F46-C82 \\sim F43-
 C81 \\sim F45-C81 \\sim F44-C81 \\sim F26-C57 \\sim F27-C57 \\sim F25-C57
\\sim F28-C58 \\sim F29-C58 ~
 F30-C58
 with sigma of 0.01
 C8-C7 \\sim C12-C11 \\sim C14-C13 \\sim C18-C17
 with sigma of 0.01
 C9X-C10X \\sim C9-C10 \\sim C16X-C15X \\sim C16-C15
 with sigma of 0.01
 C17-C16X \\sim C17-C16 \\sim C15-C14 \\sim C15X-C14 \\sim C11-C10X \\sim
C11-C10 \\sim C9-C8 \\sim C9X-C8
 with sigma of 0.01
 Pt2-C13 \\sim Pt2-C18 \\sim Pt1-C7 \\sim Pt1-C12
 with sigma of 0.005
 Pt2-C17 \\sim Pt2-C14 \\sim Pt1-C12 \\sim Pt1-C7
 with sigma of 0.005
 F43-C81 \\sim F43A-C81
 with sigma of 0.02
 F44-C81 \\sim F44A-C81
 with sigma of 0.02
 F45-C81 \\sim F45A-C81
 with sigma of 0.02
 F43-F44 \\sim F43-F45 \\sim F44-F45
 with sigma of 0.02
 F43A-F44A \\sim F43A-F45A \\sim F44A-F45A
 with sigma of 0.02
 F34-C66 \\sim F34A-C66
 with sigma of 0.02
 F35-C66 \\sim F35A-C66
 with sigma of 0.02
 F36-C66 \\sim F36A-C66
 with sigma of 0.02
 F34-F35 \\sim F34-F36 \\sim F35-F36
 with sigma of 0.02
 F34A-F35A \\sim F34A-F36A \\sim F35A-F36A
 with sigma of 0.02
 C77-C82 \\sim C77-C82A
 with sigma of 0.02
 F46-F47 \\sim F46-F48 \\sim F47-F48
 with sigma of 0.02
 F46A-F47A \\sim F46A-F48A \\sim F47A-F48A
 with sigma of 0.02
 F46-C82 \\sim F46A-C82A \\sim F47-C82 \\sim F47A-C82A \\sim F48-C82 \\sim
F48A-C82A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C11 \\sim C12 \\sim C9 \\sim C10 \\sim C9X \\sim C10X: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C13 \\sim C14 \\sim C17 \\sim C18 \\sim C15 \\sim C16 \\sim C15X \\sim C16X:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim C19 \\sim C20 \\sim C21
\\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
F9 \\sim F10 \\sim F11 \\sim F12 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim
C31 \\sim C32 \\sim C33 \\sim C34 \\sim F7 \\sim F8: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
F13 \\sim F14 \\sim F15 \\sim F16 \\sim F17 \\sim F18 \\sim C35 \\sim C36 \\sim
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
F19 \\sim F20 \\sim F21 \\sim F22 \\sim F23 \\sim F24 \\sim C44 \\sim C45 \\sim
C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C43: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
B2 \\sim F37 \\sim F38 \\sim F39 \\sim F40 \\sim F41 \\sim F42 \\sim C68 \\sim
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C67: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F25 \\sim F26 \\sim F27 \\sim F28 \\sim F29 \\sim F30 \\sim C51 \\sim C52 \\sim
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
F31 \\sim F32 \\sim F33 \\sim F34 \\sim F35 \\sim F36 \\sim C60 \\sim C61 \\sim
C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C59: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
F43 \\sim F44 \\sim F45 \\sim F46 \\sim F47 \\sim F48 \\sim C75 \\sim C76 \\sim
C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Cl1 \\sim Cl2 \\sim C83: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
F43 \\sim F44 \\sim F45 \\sim F43A \\sim F44A \\sim F45A \\sim C78 \\sim C79
\\sim C80 \\sim C81: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
F34 \\sim F35 \\sim F36 \\sim F35A \\sim F34A \\sim F36A \\sim C60 \\sim C61
\\sim C62 \\sim C66: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
F46 \\sim F47 \\sim F48 \\sim C82 \\sim F46A \\sim F47A \\sim F48A \\sim C82A
\\sim C76 \\sim C77 \\sim C78: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(C9X) = Uanis(C10)
Uanis(C10) = Uanis(C10X)
Uanis(C18) = Uanis(C13)
Uanis(C11) = Uanis(C8)
Uanis(C12) = Uanis(C7)
4. Rigid body (RIGU) restrains
 C7, C8, C11, C12, C9, C10, C9X, C10X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C14, C17, C18, C15, C16, C15X, C16X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F3, F4, F5, F6, C19, C20, C21, C22, C23, C24, C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F9, F10, F11, F12, C27, C28, C29, C30, C31, C32, C33, C34, F7, F8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F13, F14, F15, F16, F17, F18, C35, C36, C37, C38, C39, C40, C41, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F19, F20, F21, F22, F23, F24, C44, C45, C46, C47, C48, C49, C50, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 B2, F37, F38, F39, F40, F41, F42, C68, C69, C70, C71, C72, C73, C74, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F25, F26, F27, F28, F29, F30, C51, C52, C53, C54, C55, C56, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F31, F32, F33, F34, F35, F36, C60, C61, C62, C63, C64, C65, C66, C59
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F43, F44, F45, F46, F47, F48, C75, C76, C77, C78, C79, C80, C81, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1, Cl2, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F43, F44, F45, F43A, F44A, F45A, C78, C79, C80, C81
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F34, F35, F36, F35A, F34A, F36A, C60, C61, C62, C66
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F46, F47, F48, C82, F46A, F47A, F48A, C82A, C76, C77, C78
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H8B)=Sof(H11A)=Sof(H14A)=Sof(H17A)=Sof(C9X)=Sof(H9XA)=Sof(H9XB)=Sof(C10X)=
 Sof(H10C)=Sof(H10D)=Sof(C15X)=Sof(H15C)=Sof(H15D)=Sof(C16X)=Sof(H16C)=
 Sof(H16D)=1-FVAR(1)
 Sof(H8A)=Sof(H11)=Sof(H14)=Sof(H17)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 FVAR(1)
 Sof(F43A)=Sof(F44A)=Sof(F45A)=1-FVAR(2)
 Sof(F43)=Sof(F44)=Sof(F45)=FVAR(2)
 Sof(F35A)=Sof(F34A)=Sof(F36A)=1-FVAR(3)
 Sof(F34)=Sof(F35)=Sof(F36)=FVAR(3)
 Sof(F46A)=Sof(F47A)=Sof(F48A)=Sof(C82A)=1-FVAR(4)
 Sof(F46)=Sof(F47)=Sof(F48)=Sof(C82)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C8(H8A), C8(H8B), C11(H11), C11(H11A), C14(H14), C14(H14A), C17(H17), C17(H17A)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C12(H12A,H12B), C13(H13A,H13B), C18(H18A,H18B), C9(H9A,H9B),
 C10(H10A,H10B), C15(H15A,H15B), C16(H16A,H16B), C9X(H9XA,H9XB), C10X(H10C,
 H10D), C15X(H15C,H15D), C16X(H16C,H16D), C83(H83A,H83B)
6.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C22(H22), C24(H24), C28(H28), C30(H30), C32(H32), C36(H36),
 C38(H38), C40(H40), C44(H44), C46(H46), C48(H48), C52(H52), C54(H54), C56(H56),
  C60(H60), C62(H62), C64(H64), C68(H68), C70(H70), C72(H72), C76(H76),
 C78(H78), C80(H80)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.75396(8) 0.21693(5) 0.66524(5) 0.0477(3) Uani 1 1 d D . . . .
Pt2 Pt 0.74131(8) 0.81147(5) 0.83198(6) 0.0517(3) Uani 1 1 d D . . . .
S1 S 0.7993(5) 0.3196(3) 0.6041(3) 0.0518(13) Uani 1 1 d . . . . .
S2 S 0.7317(6) 0.2615(3) 0.7681(3) 0.0542(14) Uani 1 1 d . . . . .
S3 S 0.7301(5) 0.4091(3) 0.7984(3) 0.0513(13) Uani 1 1 d . . . . .
S4 S 0.7883(5) 0.4610(3) 0.6535(3) 0.0507(13) Uani 1 1 d . . . . .
S5 S 0.7637(6) 0.6196(3) 0.6982(3) 0.0561(14) Uani 1 1 d . . . . .
S6 S 0.7252(5) 0.5646(3) 0.8420(3) 0.0484(12) Uani 1 1 d . . . . .
S7 S 0.7182(5) 0.7046(3) 0.8919(3) 0.0522(13) Uani 1 1 d . . . . .
S8 S 0.7590(6) 0.7670(3) 0.7291(3) 0.0555(14) Uani 1 1 d . . . . .
C1 C 0.748(2) 0.3486(14) 0.7383(13) 0.059(6) Uani 1 1 d . . . . .
C2 C 0.7761(19) 0.3729(12) 0.6716(13) 0.051(5) Uani 1 1 d . . . . .
C3 C 0.7538(18) 0.4795(12) 0.7382(10) 0.043(5) Uani 1 1 d . . . . .
C4 C 0.745(2) 0.5498(12) 0.7567(12) 0.051(5) Uani 1 1 d . . . . .
C5 C 0.7290(19) 0.6557(14) 0.8241(12) 0.052(5) Uani 1 1 d . . . . .
C6 C 0.7489(19) 0.6795(13) 0.7588(13) 0.053(6) Uani 1 1 d . . . . .
C7 C 0.6668(18) 0.1335(10) 0.7255(12) 0.061(4) Uani 1 1 d D U . . .
H7A H 0.6260 0.1409 0.7755 0.073 Uiso 1 1 calc R U . . .
H7B H 0.6247 0.1127 0.7019 0.073 Uiso 1 1 calc R U . . .
C8 C 0.782(2) 0.1065(14) 0.7100(13) 0.068(4) Uani 1 1 d D U . . .
H8A H 0.8052 0.1063 0.7533 0.082 Uiso 0.63(3) 1 calc R U P A 1
H8B H 0.8209 0.0918 0.7473 0.082 Uiso 0.37(3) 1 calc R U P A 2
C11 C 0.826(2) 0.1586(12) 0.5700(13) 0.068(4) Uani 1 1 d D U . . .
H11 H 0.8914 0.1747 0.5323 0.082 Uiso 0.63(3) 1 calc R U P A 1
H11A H 0.8801 0.1871 0.5354 0.082 Uiso 0.37(3) 1 calc R U P A 2
C12 C 0.7176(19) 0.1956(12) 0.5733(8) 0.061(4) Uani 1 1 d D U . . .
H12A H 0.6590 0.1661 0.5817 0.073 Uiso 1 1 calc R U . . .
H12B H 0.7125 0.2360 0.5377 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7697(19) 0.8304(14) 0.9274(8) 0.074(5) Uani 1 1 d D U . . .
H13A H 0.7784 0.7886 0.9611 0.089 Uiso 1 1 calc R U . . .
H13B H 0.8219 0.8635 0.9227 0.089 Uiso 1 1 calc R U . . .
C14 C 0.6586(17) 0.8613(11) 0.9287(8) 0.070(6) Uani 1 1 d D U . . .
H14 H 0.6057 0.8311 0.9613 0.085 Uiso 0.63(3) 1 calc R U P A 1
H14A H 0.5950 0.8413 0.9640 0.085 Uiso 0.37(3) 1 calc R U P A 2
C17 C 0.7056(17) 0.9192(7) 0.7895(12) 0.059(5) Uani 1 1 d D U . . .
H17 H 0.6671 0.9263 0.7522 0.071 Uiso 0.63(3) 1 calc R U P A 1
H17A H 0.6738 0.9204 0.7498 0.071 Uiso 0.37(3) 1 calc R U P A 2
C18 C 0.8224(17) 0.8953(10) 0.7668(15) 0.074(5) Uani 1 1 d D U . . .
H18A H 0.8685 0.9170 0.7867 0.089 Uiso 1 1 calc R U . . .
H18B H 0.8564 0.8882 0.7161 0.089 Uiso 1 1 calc R U . . .
C9 C 0.880(3) 0.065(2) 0.6560(16) 0.067(6) Uani 0.63(3) 1 d D U P A 1
H9A H 0.9503 0.0830 0.6465 0.081 Uiso 0.63(3) 1 calc R U P A 1
H9B H 0.8908 0.0135 0.6708 0.081 Uiso 0.63(3) 1 calc R U P A 1
C10 C 0.836(4) 0.0800(15) 0.597(2) 0.066(5) Uani 0.63(3) 1 d D U P A 1
H10A H 0.7614 0.0660 0.6109 0.079 Uiso 0.63(3) 1 calc R U P A 1
H10B H 0.8858 0.0512 0.5585 0.079 Uiso 0.63(3) 1 calc R U P A 1
C15 C 0.592(3) 0.9317(15) 0.908(2) 0.061(6) Uani 0.63(3) 1 d D U P A 1
H15A H 0.5261 0.9220 0.8970 0.073 Uiso 0.63(3) 1 calc R U P A 1
H15B H 0.5643 0.9614 0.9480 0.073 Uiso 0.63(3) 1 calc R U P A 1
C16 C 0.656(3) 0.9703(17) 0.8479(16) 0.061(7) Uani 0.63(3) 1 d D U P A 1
H16A H 0.7166 0.9864 0.8594 0.074 Uiso 0.63(3) 1 calc R U P A 1
H16B H 0.6079 1.0123 0.8326 0.074 Uiso 0.63(3) 1 calc R U P A 1
C9X C 0.809(6) 0.065(4) 0.645(2) 0.066(5) Uani 0.37(3) 1 d D U P A 2
H9XA H 0.8319 0.0141 0.6588 0.079 Uiso 0.37(3) 1 calc R U P A 2
H9XB H 0.7400 0.0693 0.6317 0.079 Uiso 0.37(3) 1 calc R U P A 2
C10X C 0.895(4) 0.087(2) 0.585(3) 0.066(5) Uani 0.37(3) 1 d D U P A 2
H10C H 0.9156 0.0555 0.5465 0.079 Uiso 0.37(3) 1 calc R U P A 2
H10D H 0.9626 0.0914 0.5972 0.079 Uiso 0.37(3) 1 calc R U P A 2
C15X C 0.649(6) 0.9420(15) 0.914(3) 0.067(7) Uani 0.37(3) 1 d D U P A 2
H15C H 0.5922 0.9665 0.9530 0.080 Uiso 0.37(3) 1 calc R U P A 2
H15D H 0.7219 0.9569 0.9068 0.080 Uiso 0.37(3) 1 calc R U P A 2
C16X C 0.617(4) 0.957(3) 0.851(2) 0.059(8) Uani 0.37(3) 1 d D U P A 2
H16C H 0.6070 1.0088 0.8380 0.071 Uiso 0.37(3) 1 calc R U P A 2
H16D H 0.5445 0.9415 0.8587 0.071 Uiso 0.37(3) 1 calc R U P A 2
F1 F 0.7790(12) 0.8899(8) 0.5897(9) 0.076(4) Uani 1 1 d D U . . .
F2 F 0.8836(16) 0.8804(9) 0.4873(9) 0.087(4) Uani 1 1 d D U . . .
F3 F 0.9400(12) 0.8249(8) 0.5704(8) 0.071(4) Uani 1 1 d D U . . .
F4 F 0.9909(18) 0.5844(12) 0.4997(15) 0.132(6) Uani 1 1 d D U . . .
F5 F 0.9392(19) 0.5996(11) 0.4156(12) 0.117(6) Uani 1 1 d D U . . .
F6 F 0.8461(15) 0.5424(9) 0.5013(10) 0.093(5) Uani 1 1 d D U . . .
F7 F 0.3518(16) 0.5418(9) 0.7726(10) 0.090(4) Uani 1 1 d D U . . .
F8 F 0.5015(17) 0.5236(10) 0.7888(14) 0.127(6) Uani 1 1 d D U . . .
F9 F 0.349(2) 0.5688(12) 0.8648(10) 0.121(6) Uani 1 1 d D U . . .
F10 F 0.4543(15) 0.8016(10) 0.8736(9) 0.087(4) Uani 1 1 d D U . . .
F11 F 0.3058(14) 0.8435(11) 0.8504(11) 0.102(5) Uani 1 1 d D U . . .
F12 F 0.4622(15) 0.8741(9) 0.7877(9) 0.087(4) Uani 1 1 d D U . . .
F13 F 0.6208(13) 0.5588(9) 0.3730(9) 0.083(4) Uani 1 1 d D U . . .
F14 F 0.4876(14) 0.6007(8) 0.3368(7) 0.075(4) Uani 1 1 d D U . . .
F15 F 0.4890(16) 0.5014(8) 0.3981(9) 0.085(4) Uani 1 1 d D U . . .
F16 F 0.1458(14) 0.5597(9) 0.5848(9) 0.080(4) Uani 1 1 d D U . . .
F17 F 0.0984(13) 0.6687(9) 0.5805(9) 0.079(4) Uani 1 1 d D U . . .
F18 F 0.1518(15) 0.6171(9) 0.6655(7) 0.079(4) Uani 1 1 d D U . . .
F19 F 0.1020(17) 0.8959(12) 0.6441(12) 0.118(6) Uani 1 1 d D U . . .
F20 F 0.155(2) 0.9720(16) 0.6584(13) 0.144(7) Uani 1 1 d D U . . .
F21 F 0.0957(17) 0.9736(13) 0.5686(11) 0.122(6) Uani 1 1 d D U . . .
F22 F 0.4623(15) 1.0337(8) 0.4031(9) 0.088(4) Uani 1 1 d D U . . .
F23 F 0.4787(16) 0.9477(10) 0.3450(7) 0.087(5) Uani 1 1 d D U . . .
F24 F 0.6025(13) 0.9605(10) 0.3877(8) 0.083(4) Uani 1 1 d D U . . .
C19 C 0.638(2) 0.7309(13) 0.5495(13) 0.055(5) Uani 1 1 d . U . . .
C20 C 0.683(2) 0.7911(14) 0.5557(13) 0.056(5) Uani 1 1 d . U . . .
H20 H 0.6359 0.8347 0.5692 0.067 Uiso 1 1 calc R U . . .
C21 C 0.805(2) 0.7821(11) 0.5399(14) 0.059(4) Uani 1 1 d D U . . .
C22 C 0.874(2) 0.7173(14) 0.5160(15) 0.066(6) Uani 1 1 d . U . . .
H22 H 0.9532 0.7115 0.5050 0.079 Uiso 1 1 calc R U . . .
C23 C 0.826(2) 0.6656(12) 0.5094(16) 0.071(5) Uani 1 1 d D U . . .
C24 C 0.710(2) 0.6697(13) 0.5251(13) 0.056(5) Uani 1 1 d . U . . .
H24 H 0.6809 0.6304 0.5190 0.067 Uiso 1 1 calc R U . . .
C25 C 0.8959(17) 0.5981(10) 0.4844(12) 0.094(5) Uani 1 1 d D U . . .
C26 C 0.8511(12) 0.8434(9) 0.5482(8) 0.062(4) Uani 1 1 d D U . . .
C27 C 0.4700(17) 0.7231(12) 0.6591(12) 0.045(4) Uani 1 1 d . U . . .
C28 C 0.457(2) 0.7736(13) 0.7039(13) 0.055(4) Uani 1 1 d . U . . .
H28 H 0.4649 0.8203 0.6835 0.066 Uiso 1 1 calc R U . . .
C29 C 0.433(2) 0.7622(13) 0.7755(13) 0.062(4) Uani 1 1 d D U . . .
C30 C 0.416(2) 0.6948(15) 0.8087(14) 0.062(5) Uani 1 1 d . U . . .
H30 H 0.3919 0.6860 0.8585 0.075 Uiso 1 1 calc R U . . .
C31 C 0.438(2) 0.6408(12) 0.7627(13) 0.065(5) Uani 1 1 d D U . . .
C32 C 0.462(2) 0.6534(13) 0.6941(13) 0.056(5) Uani 1 1 d . U . . .
H32 H 0.4734 0.6150 0.6664 0.067 Uiso 1 1 calc R U . . .
C33 C 0.4113(16) 0.5721(11) 0.7987(10) 0.086(5) Uani 1 1 d D U . . .
C34 C 0.4123(14) 0.8204(10) 0.8207(9) 0.074(4) Uani 1 1 d D U . . .
C35 C 0.451(2) 0.6844(13) 0.5421(12) 0.053(5) Uani 1 1 d . U . . .
C36 C 0.336(2) 0.6742(13) 0.5776(12) 0.053(5) Uani 1 1 d . U . . .
H36 H 0.2916 0.7019 0.6153 0.064 Uiso 1 1 calc R U . . .
C37 C 0.2895(16) 0.6252(13) 0.5574(12) 0.056(4) Uani 1 1 d D U . . .
C38 C 0.351(2) 0.5848(14) 0.4966(12) 0.057(5) Uani 1 1 d . U . . .
H38 H 0.3218 0.5483 0.4851 0.068 Uiso 1 1 calc R U . . .
C39 C 0.453(2) 0.6018(13) 0.4569(11) 0.060(4) Uani 1 1 d D U . . .
C40 C 0.506(2) 0.6490(12) 0.4790(11) 0.049(4) Uani 1 1 d . U . . .
H40 H 0.5792 0.6569 0.4515 0.059 Uiso 1 1 calc R U . . .
C41 C 0.1730(15) 0.6175(8) 0.5971(8) 0.066(4) Uani 1 1 d D U . . .
C42 C 0.5117(14) 0.5655(8) 0.3922(9) 0.066(4) Uani 1 1 d D U . . .
C43 C 0.445(2) 0.8183(13) 0.5483(12) 0.052(4) Uani 1 1 d . U . . .
C44 C 0.332(2) 0.8466(14) 0.5870(13) 0.058(5) Uani 1 1 d . U . . .
H44 H 0.2927 0.8208 0.6280 0.070 Uiso 1 1 calc R U . . .
C45 C 0.2808(19) 0.9100(16) 0.5646(15) 0.074(6) Uani 1 1 d D U . . .
C46 C 0.332(2) 0.9510(15) 0.5053(14) 0.065(6) Uani 1 1 d . U . . .
H46 H 0.2927 0.9947 0.4905 0.078 Uiso 1 1 calc R U . . .
C47 C 0.440(2) 0.9265(13) 0.4687(10) 0.056(4) Uani 1 1 d D U . . .
C48 C 0.499(2) 0.8554(13) 0.4891(12) 0.052(4) Uani 1 1 d . U . . .
H48 H 0.5713 0.8366 0.4611 0.063 Uiso 1 1 calc R U . . .
C49 C 0.4940(13) 0.9647(9) 0.4017(9) 0.066(4) Uani 1 1 d D U . . .
C50 C 0.1653(17) 0.9399(12) 0.6029(11) 0.096(6) Uani 1 1 d D U . . .
B1 B 0.501(2) 0.7378(12) 0.5756(14) 0.045(5) Uani 1 1 d . . . . .
F25 F 0.1271(13) 0.4400(8) 1.0537(8) 0.073(4) Uani 1 1 d D U . . .
F26 F 0.2803(12) 0.4239(8) 0.9745(9) 0.077(4) Uani 1 1 d D U . . .
F27 F 0.1656(16) 0.5223(7) 0.9754(10) 0.085(4) Uani 1 1 d D U . . .
F28 F 0.1549(11) 0.4701(8) 0.7255(8) 0.071(4) Uani 1 1 d D U . . .
F29 F 0.0031(13) 0.5344(8) 0.7770(9) 0.077(4) Uani 1 1 d D U . . .
F30 F -0.0024(14) 0.4385(9) 0.7407(9) 0.083(4) Uani 1 1 d D U . . .
F31 F -0.0149(17) 0.2792(13) 1.2293(12) 0.118(6) Uani 1 1 d D U . . .
F32 F -0.1858(19) 0.2583(13) 1.2667(11) 0.121(6) Uani 1 1 d D U . . .
F33 F -0.1418(19) 0.3395(11) 1.1989(11) 0.109(5) Uani 1 1 d D U . . .
F34 F -0.049(3) 0.014(2) 1.1917(11) 0.091(8) Uani 0.47(2) 1 d D U P B 5
F35 F -0.096(2) 0.0126(17) 1.0995(17) 0.077(7) Uani 0.47(2) 1 d D U P B 5
F36 F 0.0737(18) 0.0056(17) 1.0923(17) 0.080(7) Uani 0.47(2) 1 d D U P B 5
F35A F -0.022(3) 0.0020(17) 1.0733(14) 0.088(7) Uani 0.53(2) 1 d D U P B 6
F34A F -0.118(2) 0.0212(17) 1.1770(14) 0.080(7) Uani 0.53(2) 1 d D U P B 6
F36A F 0.055(2) 0.0067(14) 1.1504(17) 0.079(7) Uani 0.53(2) 1 d D U P B 6
F37 F -0.3731(10) 0.4516(6) 0.9771(8) 0.062(3) Uani 1 1 d D U . . .
F38 F -0.4936(12) 0.3920(8) 1.0479(7) 0.066(3) Uani 1 1 d D U . . .
F39 F -0.4850(12) 0.4124(8) 0.9396(8) 0.071(4) Uani 1 1 d D U . . .
F40 F -0.4421(11) 0.1536(8) 0.9254(8) 0.069(3) Uani 1 1 d D U . . .
F41 F -0.3549(15) 0.0959(8) 0.9937(8) 0.081(4) Uani 1 1 d D U . . .
F42 F -0.2755(12) 0.1094(8) 0.8837(8) 0.070(4) Uani 1 1 d D U . . .
F43 F 0.329(2) 0.0106(11) 0.8801(16) 0.083(6) Uani 0.57(2) 1 d D U P C 3
F44 F 0.379(2) 0.0957(16) 0.9028(14) 0.086(7) Uani 0.57(2) 1 d D U P C 3
F45 F 0.4319(19) 0.0667(16) 0.8015(12) 0.088(7) Uani 0.57(2) 1 d D U P C 3
F43A F 0.330(3) 0.0600(19) 0.9223(13) 0.078(7) Uani 0.43(2) 1 d D U P C 4
F44A F 0.430(2) 0.1076(19) 0.832(2) 0.083(7) Uani 0.43(2) 1 d D U P C 4
F45A F 0.375(3) 0.0154(14) 0.8266(19) 0.080(7) Uani 0.43(2) 1 d D U P C 4
F46 F 0.1965(18) 0.1555(16) 0.6449(11) 0.089(7) Uani 0.67(3) 1 d D U P D 7
F47 F 0.075(2) 0.2434(15) 0.6754(14) 0.105(8) Uani 0.67(3) 1 d D U P D 7
F48 F 0.030(2) 0.1437(18) 0.6970(15) 0.097(8) Uani 0.67(3) 1 d D U P D 7
C82 C 0.1095(18) 0.1779(14) 0.6974(11) 0.083(6) Uani 0.67(3) 1 d D U P D 7
F46A F 0.160(4) 0.116(3) 0.658(3) 0.087(9) Uani 0.33(3) 1 d D U P D 8
F47A F 0.030(4) 0.197(3) 0.684(3) 0.088(9) Uani 0.33(3) 1 d D U P D 8
F48A F 0.014(4) 0.098(3) 0.730(3) 0.101(10) Uani 0.33(3) 1 d D U P D 8
C82A C 0.085(3) 0.143(3) 0.714(2) 0.087(7) Uani 0.33(3) 1 d D U P D 8
C51 C 0.0240(18) 0.3269(12) 0.9287(12) 0.049(4) Uani 1 1 d . U . . .
C52 C 0.0805(17) 0.3576(12) 0.9651(12) 0.047(4) Uani 1 1 d . U . . .
H52 H 0.0930 0.3325 1.0068 0.057 Uiso 1 1 calc R U . . .
C53 C 0.1194(19) 0.4241(13) 0.9427(13) 0.057(4) Uani 1 1 d D U . . .
C54 C 0.1105(19) 0.4604(13) 0.8794(14) 0.057(4) Uani 1 1 d . U . . .
H54 H 0.1363 0.5044 0.8638 0.068 Uiso 1 1 calc R U . . .
C55 C 0.061(2) 0.4296(13) 0.8385(11) 0.057(4) Uani 1 1 d D U . . .
C56 C 0.0163(18) 0.3692(12) 0.8641(13) 0.051(4) Uani 1 1 d . U . . .
H56 H -0.0230 0.3537 0.8375 0.062 Uiso 1 1 calc R U . . .
C57 C 0.1740(13) 0.4528(8) 0.9857(9) 0.065(4) Uani 1 1 d D U . . .
C58 C 0.0543(11) 0.4683(8) 0.7700(9) 0.065(4) Uani 1 1 d D U . . .
C59 C -0.0274(17) 0.2173(12) 1.0277(12) 0.046(4) Uani 1 1 d . U . . .
C60 C -0.0217(18) 0.1469(12) 1.0426(13) 0.050(4) Uani 1 1 d . U . . .
H60 H -0.0039 0.1176 1.0050 0.060 Uiso 1 1 calc R U . . .
C61 C -0.041(2) 0.1152(10) 1.1120(14) 0.059(4) Uani 1 1 d D U . . .
C62 C -0.0677(19) 0.1583(14) 1.1667(14) 0.059(4) Uani 1 1 d . U . . .
H62 H -0.0814 0.1386 1.2141 0.071 Uiso 1 1 calc R U . . .
C63 C -0.074(2) 0.2283(14) 1.1509(12) 0.064(4) Uani 1 1 d D U . . .
C64 C -0.062(2) 0.2607(13) 1.0866(13) 0.055(4) Uani 1 1 d . U . . .
H64 H -0.0754 0.3109 1.0795 0.066 Uiso 1 1 calc R U . . .
C65 C -0.1024(16) 0.2724(11) 1.2112(11) 0.088(5) Uani 1 1 d D U . . .
C66 C -0.0284(15) 0.0367(10) 1.1246(10) 0.071(4) Uani 1 1 d D U . . .
C67 C -0.1493(17) 0.2626(10) 0.9464(11) 0.040(4) Uani 1 1 d . U . . .
C68 C -0.1912(18) 0.2031(11) 0.9399(11) 0.043(4) Uani 1 1 d . U . . .
H68 H -0.1422 0.1591 0.9314 0.051 Uiso 1 1 calc R U . . .
C69 C -0.3071(18) 0.2077(10) 0.9461(11) 0.043(3) Uani 1 1 d D U . . .
C70 C -0.3816(19) 0.2700(12) 0.9602(11) 0.047(4) Uani 1 1 d . U . . .
H70 H -0.4578 0.2725 0.9629 0.057 Uiso 1 1 calc R U . . .
C71 C -0.3435(16) 0.3298(9) 0.9706(12) 0.046(4) Uani 1 1 d D U . . .
C72 C -0.2295(18) 0.3250(11) 0.9622(12) 0.046(4) Uani 1 1 d . U . . .
H72 H -0.2042 0.3662 0.9674 0.055 Uiso 1 1 calc R U . . .
C73 C -0.4242(12) 0.3972(8) 0.9836(7) 0.053(3) Uani 1 1 d D U . . .
C74 C -0.3448(11) 0.1421(8) 0.9382(7) 0.055(4) Uani 1 1 d D U . . .
C75 C 0.0635(19) 0.2007(13) 0.8871(13) 0.053(4) Uani 1 1 d . U . . .
C76 C 0.047(2) 0.2038(15) 0.8207(13) 0.059(5) Uani 1 1 d . U . . .
H76 H -0.0174 0.2323 0.8113 0.071 Uiso 1 1 calc R U . . .
C77 C 0.128(2) 0.1636(17) 0.7679(12) 0.072(5) Uani 1 1 d D U . . .
C78 C 0.221(2) 0.1252(15) 0.7783(14) 0.064(5) Uani 1 1 d . U . . .
H78 H 0.2749 0.0998 0.7414 0.076 Uiso 1 1 calc R U . . .
C79 C 0.2404(17) 0.1223(12) 0.8423(13) 0.056(4) Uani 1 1 d D U . . .
C80 C 0.1617(17) 0.1606(11) 0.8961(12) 0.043(4) Uani 1 1 d . U . . .
H80 H 0.1760 0.1590 0.9399 0.052 Uiso 1 1 calc R U . . .
C81 C 0.3413(15) 0.0763(10) 0.8557(10) 0.069(4) Uani 1 1 d D U . . .
B2 B -0.019(2) 0.2544(11) 0.9459(13) 0.039(4) Uani 1 1 d . U . . .
Cl1 Cl 0.5936(10) 0.7499(6) 0.2991(6) 0.123(4) Uani 1 1 d . U . . .
Cl2 Cl 0.6016(11) 0.7083(10) 0.1639(8) 0.161(5) Uani 1 1 d . U . . .
C83 C 0.675(4) 0.705(2) 0.232(2) 0.116(9) Uani 1 1 d . U . . .
H83A H 0.6960 0.6555 0.2495 0.139 Uiso 1 1 calc R U . . .
H83B H 0.7442 0.7258 0.2111 0.139 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 S1 2.262(6) . ?
Pt1 S2 2.265(6) . ?
Pt1 C7 2.153(10) . ?
Pt1 C8 2.20(3) . ?
Pt1 C11 2.20(3) . ?
Pt1 C12 2.153(10) . ?
Pt2 S7 2.265(6) . ?
Pt2 S8 2.280(6) . ?
Pt2 C13 2.153(11) . ?
Pt2 C14 2.153(10) . ?
Pt2 C17 2.154(10) . ?
Pt2 C18 2.154(10) . ?
S1 C2 1.73(2) . ?
S2 C1 1.74(3) . ?
S3 C1 1.73(3) . ?
S3 C3 1.70(2) . ?
S4 C2 1.72(2) . ?
S4 C3 1.69(2) . ?
S5 C4 1.66(2) . ?
S5 C6 1.74(2) . ?
S6 C4 1.71(2) . ?
S6 C5 1.76(3) . ?
S7 C5 1.72(2) . ?
S8 C6 1.73(3) . ?
C1 C2 1.31(3) . ?
C3 C4 1.44(3) . ?
C5 C6 1.29(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.41(2) . ?
C8 H8A 1.0000 . ?
C8 H8B 1.0000 . ?
C8 C9 1.54(2) . ?
C8 C9X 1.54(2) . ?
C11 H11 1.0000 . ?
C11 H11A 1.0000 . ?
C11 C12 1.42(2) . ?
C11 C10 1.54(2) . ?
C11 C10X 1.53(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.42(2) . ?
C14 H14 1.0000 . ?
C14 H14A 1.0000 . ?
C14 C15 1.54(2) . ?
C14 C15X 1.54(2) . ?
C17 H17 1.0000 . ?
C17 H17A 1.0000 . ?
C17 C18 1.42(2) . ?
C17 C16 1.53(2) . ?
C17 C16X 1.54(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.43(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.43(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C9X H9XA 0.9900 . ?
C9X H9XB 0.9900 . ?
C9X C10X 1.43(3) . ?
C10X H10C 0.9900 . ?
C10X H10D 0.9900 . ?
C15X H15C 0.9900 . ?
C15X H15D 0.9900 . ?
C15X C16X 1.43(3) . ?
C16X H16C 0.9900 . ?
C16X H16D 0.9900 . ?
F1 C26 1.321(9) . ?
F2 C26 1.316(9) . ?
F3 C26 1.315(8) . ?
F4 C25 1.313(9) . ?
F5 C25 1.314(9) . ?
F6 C25 1.311(9) . ?
F7 C33 1.310(9) . ?
F8 C33 1.311(9) . ?
F9 C33 1.313(9) . ?
F10 C34 1.313(9) . ?
F11 C34 1.314(9) . ?
F12 C34 1.315(9) . ?
F13 C42 1.309(9) . ?
F14 C42 1.310(9) . ?
F15 C42 1.310(9) . ?
F16 C41 1.312(9) . ?
F17 C41 1.314(9) . ?
F18 C41 1.314(9) . ?
F19 C50 1.311(9) . ?
F20 C50 1.311(9) . ?
F21 C50 1.311(9) . ?
F22 C49 1.315(9) . ?
F23 C49 1.312(9) . ?
F24 C49 1.313(9) . ?
C19 C20 1.43(3) . ?
C19 C24 1.39(3) . ?
C19 B1 1.65(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.47(3) . ?
C21 C22 1.43(4) . ?
C21 C26 1.477(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.31(4) . ?
C23 C24 1.40(4) . ?
C23 C25 1.478(15) . ?
C24 H24 0.9500 . ?
C27 C28 1.37(3) . ?
C27 C32 1.44(3) . ?
C27 B1 1.59(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.37(3) . ?
C29 C30 1.40(4) . ?
C29 C34 1.476(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.42(4) . ?
C31 C32 1.31(3) . ?
C31 C33 1.471(15) . ?
C32 H32 0.9500 . ?
C35 C36 1.46(3) . ?
C35 C40 1.43(3) . ?
C35 B1 1.63(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.38(3) . ?
C37 C38 1.46(3) . ?
C37 C41 1.476(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.37(3) . ?
C39 C40 1.44(3) . ?
C39 C42 1.474(14) . ?
C40 H40 0.9500 . ?
C43 C44 1.45(3) . ?
C43 C48 1.36(3) . ?
C43 B1 1.67(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.35(4) . ?
C45 C46 1.39(4) . ?
C45 C50 1.472(15) . ?
C46 H46 0.9500 . ?
C46 C47 1.37(4) . ?
C47 C48 1.50(3) . ?
C47 C49 1.473(14) . ?
C48 H48 0.9500 . ?
F25 C57 1.317(8) . ?
F26 C57 1.320(8) . ?
F27 C57 1.320(8) . ?
F28 C58 1.317(8) . ?
F29 C58 1.319(8) . ?
F30 C58 1.319(8) . ?
F31 C65 1.315(8) . ?
F32 C65 1.317(9) . ?
F33 C65 1.314(9) . ?
F34 C66 1.316(8) . ?
F35 C66 1.314(8) . ?
F36 C66 1.320(8) . ?
F35A C66 1.279(19) . ?
F34A C66 1.344(19) . ?
F36A C66 1.326(19) . ?
F37 C73 1.317(8) . ?
F38 C73 1.319(8) . ?
F39 C73 1.319(8) . ?
F40 C74 1.318(7) . ?
F41 C74 1.317(8) . ?
F42 C74 1.319(8) . ?
F43 C81 1.318(8) . ?
F44 C81 1.317(8) . ?
F45 C81 1.317(8) . ?
F43A C81 1.30(2) . ?
F44A C81 1.318(19) . ?
F45A C81 1.322(19) . ?
F46 C82 1.315(8) . ?
F47 C82 1.317(8) . ?
F48 C82 1.317(8) . ?
C82 C77 1.488(14) . ?
F46A C82A 1.317(17) . ?
F47A C82A 1.321(17) . ?
F48A C82A 1.320(17) . ?
C82A C77 1.49(2) . ?
C51 C52 1.43(3) . ?
C51 C56 1.45(3) . ?
C51 B2 1.56(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.43(3) . ?
C53 C54 1.39(3) . ?
C53 C57 1.488(14) . ?
C54 H54 0.9500 . ?
C54 C55 1.43(3) . ?
C55 C56 1.37(3) . ?
C55 C58 1.488(14) . ?
C56 H56 0.9500 . ?
C59 C60 1.34(3) . ?
C59 C64 1.45(3) . ?
C59 B2 1.68(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.41(3) . ?
C61 C62 1.39(3) . ?
C61 C66 1.489(14) . ?
C62 H62 0.9500 . ?
C62 C63 1.34(4) . ?
C63 C64 1.33(4) . ?
C63 C65 1.487(14) . ?
C64 H64 0.9500 . ?
C67 C68 1.40(3) . ?
C67 C72 1.42(3) . ?
C67 B2 1.64(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.43(3) . ?
C69 C70 1.38(3) . ?
C69 C74 1.490(14) . ?
C70 H70 0.9500 . ?
C70 C71 1.41(3) . ?
C71 C72 1.40(3) . ?
C71 C73 1.489(14) . ?
C72 H72 0.9500 . ?
C75 C76 1.41(3) . ?
C75 C80 1.39(3) . ?
C75 B2 1.64(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.42(4) . ?
C77 C78 1.34(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.37(3) . ?
C79 C80 1.40(3) . ?
C79 C81 1.488(14) . ?
C80 H80 0.9500 . ?
Cl1 C83 1.64(4) . ?
Cl2 C83 1.88(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S2 90.94(19) . . ?
C7 Pt1 S1 164.9(7) . . ?
C7 Pt1 S2 88.1(7) . . ?
C7 Pt1 C8 37.8(6) . . ?
C7 Pt1 C11 93.7(9) . . ?
C7 Pt1 C12 89.8(9) . . ?
C8 Pt1 S1 157.2(6) . . ?
C8 Pt1 S2 92.9(7) . . ?
C8 Pt1 C11 77.9(9) . . ?
C11 Pt1 S1 91.9(6) . . ?
C11 Pt1 S2 162.1(7) . . ?
C12 Pt1 S1 86.0(6) . . ?
C12 Pt1 S2 160.0(7) . . ?
C12 Pt1 C8 97.5(9) . . ?
C12 Pt1 C11 37.9(6) . . ?
S7 Pt2 S8 90.9(2) . . ?
C13 Pt2 S7 81.4(7) . . ?
C13 Pt2 S8 162.7(7) . . ?
C13 Pt2 C17 99.6(10) . . ?
C13 Pt2 C18 96.1(11) . . ?
C14 Pt2 S7 89.4(6) . . ?
C14 Pt2 S8 157.8(6) . . ?
C14 Pt2 C13 38.5(6) . . ?
C14 Pt2 C17 80.6(9) . . ?
C14 Pt2 C18 100.9(10) . . ?
C17 Pt2 S7 161.4(6) . . ?
C17 Pt2 S8 92.7(7) . . ?
C18 Pt2 S7 160.2(6) . . ?
C18 Pt2 S8 85.9(9) . . ?
C18 Pt2 C17 38.3(6) . . ?
C2 S1 Pt1 101.4(9) . . ?
C1 S2 Pt1 100.3(8) . . ?
C3 S3 C1 96.0(11) . . ?
C3 S4 C2 96.0(11) . . ?
C4 S5 C6 95.8(12) . . ?
C4 S6 C5 94.9(11) . . ?
C5 S7 Pt2 100.2(9) . . ?
C6 S8 Pt2 100.0(8) . . ?
S3 C1 S2 119.5(14) . . ?
C2 C1 S2 125(2) . . ?
C2 C1 S3 115.9(19) . . ?
S4 C2 S1 120.6(15) . . ?
C1 C2 S1 122.3(19) . . ?
C1 C2 S4 117.0(18) . . ?
S4 C3 S3 114.9(13) . . ?
C4 C3 S3 123.4(16) . . ?
C4 C3 S4 121.7(16) . . ?
S5 C4 S6 115.9(12) . . ?
C3 C4 S5 123.7(17) . . ?
C3 C4 S6 120.2(17) . . ?
S7 C5 S6 118.9(14) . . ?
C6 C5 S6 115.9(19) . . ?
C6 C5 S7 125(2) . . ?
S8 C6 S5 118.9(15) . . ?
C5 C6 S5 117(2) . . ?
C5 C6 S8 123.7(19) . . ?
Pt1 C7 H7A 116.2 . . ?
Pt1 C7 H7B 116.2 . . ?
H7A C7 H7B 113.2 . . ?
C8 C7 Pt1 73.0(12) . . ?
C8 C7 H7A 116.2 . . ?
C8 C7 H7B 116.2 . . ?
Pt1 C8 H8A 108.4 . . ?
Pt1 C8 H8B 122.7 . . ?
C7 C8 Pt1 69.2(10) . . ?
C7 C8 H8A 108.4 . . ?
C7 C8 H8B 122.7 . . ?
C7 C8 C9 142(3) . . ?
C7 C8 C9X 104(4) . . ?
C9 C8 Pt1 108(2) . . ?
C9 C8 H8A 108.4 . . ?
C9X C8 Pt1 102(3) . . ?
C9X C8 H8B 122.7 . . ?
Pt1 C11 H11 118.4 . . ?
Pt1 C11 H11A 106.7 . . ?
C12 C11 Pt1 69.1(10) . . ?
C12 C11 H11 118.4 . . ?
C12 C11 H11A 106.7 . . ?
C12 C11 C10 117(3) . . ?
C12 C11 C10X 145(3) . . ?
C10 C11 Pt1 105(2) . . ?
C10 C11 H11 118.4 . . ?
C10X C11 Pt1 111(3) . . ?
C10X C11 H11A 106.7 . . ?
Pt1 C12 H12A 116.3 . . ?
Pt1 C12 H12B 116.3 . . ?
C11 C12 Pt1 73.0(12) . . ?
C11 C12 H12A 116.3 . . ?
C11 C12 H12B 116.3 . . ?
H12A C12 H12B 113.2 . . ?
Pt2 C13 H13A 116.5 . . ?
Pt2 C13 H13B 116.5 . . ?
H13A C13 H13B 113.5 . . ?
C14 C13 Pt2 70.8(3) . . ?
C14 C13 H13A 116.5 . . ?
C14 C13 H13B 116.5 . . ?
Pt2 C14 H14 109.3 . . ?
Pt2 C14 H14A 119.0 . . ?
C13 C14 Pt2 70.8(3) . . ?
C13 C14 H14 109.3 . . ?
C13 C14 H14A 119.0 . . ?
C13 C14 C15 140(2) . . ?
C13 C14 C15X 110(3) . . ?
C15 C14 Pt2 105.2(19) . . ?
C15 C14 H14 109.3 . . ?
C15X C14 Pt2 110(3) . . ?
C15X C14 H14A 119.0 . . ?
Pt2 C17 H17 115.6 . . ?
Pt2 C17 H17A 109.7 . . ?
C18 C17 Pt2 70.8(3) . . ?
C18 C17 H17 115.6 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 C16 120(3) . . ?
C18 C17 C16X 139(3) . . ?
C16 C17 Pt2 111.7(18) . . ?
C16 C17 H17 115.6 . . ?
C16X C17 Pt2 105(3) . . ?
C16X C17 H17A 109.7 . . ?
Pt2 C18 H18A 116.5 . . ?
Pt2 C18 H18B 116.5 . . ?
C17 C18 Pt2 70.8(3) . . ?
C17 C18 H18A 116.5 . . ?
C17 C18 H18B 116.5 . . ?
H18A C18 H18B 113.5 . . ?
C8 C9 H9A 112.0 . . ?
C8 C9 H9B 112.0 . . ?
H9A C9 H9B 109.7 . . ?
C10 C9 C8 99(3) . . ?
C10 C9 H9A 112.0 . . ?
C10 C9 H9B 112.0 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 C11 113(3) . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 113(3) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C17 C16 H16A 110.5 . . ?
C17 C16 H16B 110.5 . . ?
C15 C16 C17 106(3) . . ?
C15 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C8 C9X H9XA 108.5 . . ?
C8 C9X H9XB 108.5 . . ?
H9XA C9X H9XB 107.5 . . ?
C10X C9X C8 115(4) . . ?
C10X C9X H9XA 108.5 . . ?
C10X C9X H9XB 108.5 . . ?
C11 C10X H10C 112.7 . . ?
C11 C10X H10D 112.7 . . ?
C9X C10X C11 95(4) . . ?
C9X C10X H10C 112.7 . . ?
C9X C10X H10D 112.7 . . ?
H10C C10X H10D 110.2 . . ?
C14 C15X H15C 110.9 . . ?
C14 C15X H15D 110.9 . . ?
H15C C15X H15D 108.9 . . ?
C16X C15X C14 104(4) . . ?
C16X C15X H15C 110.9 . . ?
C16X C15X H15D 110.9 . . ?
C17 C16X H16C 109.4 . . ?
C17 C16X H16D 109.4 . . ?
C15X C16X C17 111(4) . . ?
C15X C16X H16C 109.4 . . ?
C15X C16X H16D 109.4 . . ?
H16C C16X H16D 108.0 . . ?
C20 C19 B1 117(2) . . ?
C24 C19 C20 120(2) . . ?
C24 C19 B1 123(2) . . ?
C19 C20 H20 121.7 . . ?
C19 C20 C21 117(2) . . ?
C21 C20 H20 121.7 . . ?
C20 C21 C26 117(2) . . ?
C22 C21 C20 120.4(19) . . ?
C22 C21 C26 123(2) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 C21 119(2) . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C24 124(2) . . ?
C22 C23 C25 120(2) . . ?
C24 C23 C25 116(2) . . ?
C19 C24 C23 120(2) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
F4 C25 F5 97(2) . . ?
F4 C25 C23 113(2) . . ?
F5 C25 C23 114(2) . . ?
F6 C25 F4 111(2) . . ?
F6 C25 F5 104(2) . . ?
F6 C25 C23 116.2(19) . . ?
F1 C26 C21 114.7(16) . . ?
F2 C26 F1 104.1(16) . . ?
F2 C26 C21 110.4(16) . . ?
F3 C26 F1 108.2(15) . . ?
F3 C26 F2 105.8(15) . . ?
F3 C26 C21 112.9(16) . . ?
C28 C27 C32 113(2) . . ?
C28 C27 B1 124(2) . . ?
C32 C27 B1 122.3(19) . . ?
C27 C28 H28 117.3 . . ?
C29 C28 C27 125(2) . . ?
C29 C28 H28 117.3 . . ?
C28 C29 C30 120(2) . . ?
C28 C29 C34 122(2) . . ?
C30 C29 C34 118(2) . . ?
C29 C30 H30 122.3 . . ?
C29 C30 C31 115(2) . . ?
C31 C30 H30 122.3 . . ?
C30 C31 C33 114(2) . . ?
C32 C31 C30 123(2) . . ?
C32 C31 C33 122(2) . . ?
C27 C32 H32 118.7 . . ?
C31 C32 C27 123(2) . . ?
C31 C32 H32 118.7 . . ?
F7 C33 F8 99.1(19) . . ?
F7 C33 F9 98.3(18) . . ?
F7 C33 C31 115.3(18) . . ?
F8 C33 F9 111(2) . . ?
F8 C33 C31 111.0(19) . . ?
F9 C33 C31 120(2) . . ?
F10 C34 F11 104.5(17) . . ?
F10 C34 F12 102.8(17) . . ?
F10 C34 C29 112.5(17) . . ?
F11 C34 F12 109.5(18) . . ?
F11 C34 C29 113.8(17) . . ?
F12 C34 C29 112.8(17) . . ?
C36 C35 B1 117(2) . . ?
C40 C35 C36 116(2) . . ?
C40 C35 B1 127(2) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121(2) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C38 121.3(19) . . ?
C36 C37 C41 118(2) . . ?
C38 C37 C41 120.9(19) . . ?
C37 C38 H38 121.3 . . ?
C39 C38 C37 117(2) . . ?
C39 C38 H38 121.3 . . ?
C38 C39 C40 122.2(19) . . ?
C38 C39 C42 118(2) . . ?
C40 C39 C42 120(2) . . ?
C35 C40 C39 121(2) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
F16 C41 F17 104.1(16) . . ?
F16 C41 F18 107.6(15) . . ?
F16 C41 C37 112.6(16) . . ?
F17 C41 C37 113.4(17) . . ?
F18 C41 F17 105.3(16) . . ?
F18 C41 C37 113.2(16) . . ?
F13 C42 F14 102.1(16) . . ?
F13 C42 F15 106.2(16) . . ?
F13 C42 C39 115.1(17) . . ?
F14 C42 C39 112.3(16) . . ?
F15 C42 F14 108.8(16) . . ?
F15 C42 C39 111.7(16) . . ?
C44 C43 B1 118(2) . . ?
C48 C43 C44 119(2) . . ?
C48 C43 B1 123(2) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120(2) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 124(2) . . ?
C44 C45 C50 121(2) . . ?
C46 C45 C50 115(2) . . ?
C45 C46 H46 121.1 . . ?
C47 C46 C45 118(2) . . ?
C47 C46 H46 121.1 . . ?
C46 C47 C48 121(2) . . ?
C46 C47 C49 120(2) . . ?
C49 C47 C48 119(2) . . ?
C43 C48 C47 118(2) . . ?
C43 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
F22 C49 C47 112.0(16) . . ?
F23 C49 F22 106.4(17) . . ?
F23 C49 F24 105.9(16) . . ?
F23 C49 C47 116.4(16) . . ?
F24 C49 F22 100.0(16) . . ?
F24 C49 C47 114.6(17) . . ?
F19 C50 C45 117(2) . . ?
F20 C50 F19 89(2) . . ?
F20 C50 F21 111(2) . . ?
F20 C50 C45 115(2) . . ?
F21 C50 F19 99(2) . . ?
F21 C50 C45 121(2) . . ?
C19 B1 C43 108.8(18) . . ?
C27 B1 C19 104.0(18) . . ?
C27 B1 C35 111.1(18) . . ?
C27 B1 C43 113.9(19) . . ?
C35 B1 C19 116(2) . . ?
C35 B1 C43 103.7(18) . . ?
F46 C82 F47 104.2(16) . . ?
F46 C82 F48 105.3(16) . . ?
F46 C82 C77 115(2) . . ?
F47 C82 F48 103.4(16) . . ?
F47 C82 C77 119(2) . . ?
F48 C82 C77 109(2) . . ?
F46A C82A F47A 101(3) . . ?
F46A C82A F48A 100(3) . . ?
F46A C82A C77 117(4) . . ?
F47A C82A C77 114(4) . . ?
F48A C82A F47A 100(3) . . ?
F48A C82A C77 122(4) . . ?
C52 C51 C56 112(2) . . ?
C52 C51 B2 129(2) . . ?
C56 C51 B2 119(2) . . ?
C51 C52 H52 117.9 . . ?
C51 C52 C53 124(2) . . ?
C53 C52 H52 117.9 . . ?
C52 C53 C57 120(2) . . ?
C54 C53 C52 120.1(19) . . ?
C54 C53 C57 120(2) . . ?
C53 C54 H54 121.0 . . ?
C53 C54 C55 118(2) . . ?
C55 C54 H54 121.0 . . ?
C54 C55 C58 117.4(19) . . ?
C56 C55 C54 120(2) . . ?
C56 C55 C58 122(2) . . ?
C51 C56 H56 117.4 . . ?
C55 C56 C51 125(2) . . ?
C55 C56 H56 117.4 . . ?
F25 C57 F26 105.2(16) . . ?
F25 C57 F27 104.9(15) . . ?
F25 C57 C53 112.0(16) . . ?
F26 C57 C53 112.6(16) . . ?
F27 C57 F26 109.3(15) . . ?
F27 C57 C53 112.3(16) . . ?
F28 C58 F29 107.1(15) . . ?
F28 C58 F30 108.3(15) . . ?
F28 C58 C55 111.0(15) . . ?
F29 C58 F30 106.1(16) . . ?
F29 C58 C55 112.4(16) . . ?
F30 C58 C55 111.7(16) . . ?
C60 C59 C64 117(2) . . ?
C60 C59 B2 120.9(19) . . ?
C64 C59 B2 121(2) . . ?
C59 C60 H60 118.9 . . ?
C59 C60 C61 122(2) . . ?
C61 C60 H60 118.9 . . ?
C60 C61 C66 119(2) . . ?
C62 C61 C60 119(2) . . ?
C62 C61 C66 122(2) . . ?
C61 C62 H62 120.9 . . ?
C63 C62 C61 118(2) . . ?
C63 C62 H62 120.9 . . ?
C62 C63 C65 116(2) . . ?
C64 C63 C62 125(2) . . ?
C64 C63 C65 119(2) . . ?
C59 C64 H64 120.9 . . ?
C63 C64 C59 118(2) . . ?
C63 C64 H64 120.9 . . ?
F31 C65 F32 111(2) . . ?
F31 C65 C63 113.4(18) . . ?
F32 C65 C63 117.2(19) . . ?
F33 C65 F31 99(2) . . ?
F33 C65 F32 97(2) . . ?
F33 C65 C63 115(2) . . ?
F34 C66 F36 106.9(16) . . ?
F34 C66 C61 113(2) . . ?
F35 C66 F34 108.0(16) . . ?
F35 C66 F36 106.1(16) . . ?
F35 C66 C61 111(2) . . ?
F36 C66 C61 112(2) . . ?
F35A C66 F34A 106.3(17) . . ?
F35A C66 F36A 107.4(18) . . ?
F35A C66 C61 117(2) . . ?
F34A C66 C61 108(2) . . ?
F36A C66 F34A 102.4(16) . . ?
F36A C66 C61 115(2) . . ?
C68 C67 C72 115.5(19) . . ?
C68 C67 B2 119.8(18) . . ?
C72 C67 B2 124.1(17) . . ?
C67 C68 H68 119.6 . . ?
C67 C68 C69 120.8(19) . . ?
C69 C68 H68 119.6 . . ?
C68 C69 C74 117.4(17) . . ?
C70 C69 C68 121.4(16) . . ?
C70 C69 C74 121.1(18) . . ?
C69 C70 H70 120.4 . . ?
C69 C70 C71 119(2) . . ?
C71 C70 H70 120.4 . . ?
C70 C71 C73 118.6(17) . . ?
C72 C71 C70 118.5(17) . . ?
C72 C71 C73 122.7(17) . . ?
C67 C72 H72 117.8 . . ?
C71 C72 C67 124.3(18) . . ?
C71 C72 H72 117.8 . . ?
F37 C73 F38 108.7(14) . . ?
F37 C73 F39 106.6(14) . . ?
F37 C73 C71 111.8(14) . . ?
F38 C73 C71 109.3(14) . . ?
F39 C73 F38 107.5(14) . . ?
F39 C73 C71 112.7(14) . . ?
F40 C74 F42 103.8(14) . . ?
F40 C74 C69 114.0(14) . . ?
F41 C74 F40 105.7(14) . . ?
F41 C74 F42 107.3(15) . . ?
F41 C74 C69 113.9(14) . . ?
F42 C74 C69 111.4(13) . . ?
C76 C75 B2 120(2) . . ?
C80 C75 C76 117(2) . . ?
C80 C75 B2 121(2) . . ?
C75 C76 H76 120.5 . . ?
C75 C76 C77 119(2) . . ?
C77 C76 H76 120.5 . . ?
C76 C77 C82 114(2) . . ?
C76 C77 C82A 115(3) . . ?
C78 C77 C82 123(2) . . ?
C78 C77 C82A 118(3) . . ?
C78 C77 C76 122(2) . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120(2) . . ?
C79 C78 H78 120.0 . . ?
C78 C79 C80 120(2) . . ?
C78 C79 C81 120(2) . . ?
C80 C79 C81 120(2) . . ?
C75 C80 C79 122(2) . . ?
C75 C80 H80 119.1 . . ?
C79 C80 H80 119.1 . . ?
F43 C81 C79 115(2) . . ?
F44 C81 F43 101.4(15) . . ?
F44 C81 F45 102.5(16) . . ?
F44 C81 C79 117(2) . . ?
F45 C81 F43 101.8(15) . . ?
F45 C81 C79 117(2) . . ?
F43A C81 F44A 104.9(19) . . ?
F43A C81 F45A 105.2(19) . . ?
F43A C81 C79 113(2) . . ?
F44A C81 F45A 103.6(18) . . ?
F44A C81 C79 112(2) . . ?
F45A C81 C79 117(2) . . ?
C51 B2 C59 114.4(18) . . ?
C51 B2 C67 112.4(17) . . ?
C51 B2 C75 107.8(18) . . ?
C67 B2 C59 100.8(16) . . ?
C67 B2 C75 110.8(17) . . ?
C75 B2 C59 110.7(17) . . ?
Cl1 C83 Cl2 111(2) . . ?
Cl1 C83 H83A 109.5 . . ?
Cl1 C83 H83B 109.5 . . ?
Cl2 C83 H83A 109.5 . . ?
Cl2 C83 H83B 109.5 . . ?
H83A C83 H83B 108.1 . . ?

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 S1 C2 S4 -175.0(12) . . . . ?
Pt1 S1 C2 C1 5(2) . . . . ?
Pt1 S2 C1 S3 176.1(14) . . . . ?
Pt1 S2 C1 C2 -5(3) . . . . ?
Pt1 C7 C8 C9 -93(4) . . . . ?
Pt1 C7 C8 C9X -98(3) . . . . ?
Pt1 C8 C9 C10 -55(3) . . . . ?
Pt1 C8 C9X C10X 52(6) . . . . ?
Pt1 C11 C10 C9 -44(4) . . . . ?
Pt1 C11 C10X C9X 51(5) . . . . ?
Pt2 S7 C5 S6 176.1(11) . . . . ?
Pt2 S7 C5 C6 2(2) . . . . ?
Pt2 S8 C6 S5 -177.2(12) . . . . ?
Pt2 S8 C6 C5 4(2) . . . . ?
Pt2 C13 C14 C15 -91(3) . . . . ?
Pt2 C13 C14 C15X -104(3) . . . . ?
Pt2 C14 C15 C16 -47(3) . . . . ?
Pt2 C14 C15X C16X 43(5) . . . . ?
Pt2 C17 C16 C15 -33(4) . . . . ?
Pt2 C17 C16X C15X 48(5) . . . . ?
S2 C1 C2 S1 1(3) . . . . ?
S2 C1 C2 S4 -179.8(15) . . . . ?
S3 C1 C2 S1 179.2(13) . . . . ?
S3 C1 C2 S4 -1(3) . . . . ?
S3 C3 C4 S5 -177.7(14) . . . . ?
S3 C3 C4 S6 7(3) . . . . ?
S4 C3 C4 S5 2(3) . . . . ?
S4 C3 C4 S6 -172.8(13) . . . . ?
S6 C5 C6 S5 2(3) . . . . ?
S6 C5 C6 S8 -178.7(13) . . . . ?
S7 C5 C6 S5 176.7(13) . . . . ?
S7 C5 C6 S8 -4(3) . . . . ?
C1 S3 C3 S4 -2.9(15) . . . . ?
C1 S3 C3 C4 177(2) . . . . ?
C2 S4 C3 S3 2.4(15) . . . . ?
C2 S4 C3 C4 -177.3(19) . . . . ?
C3 S3 C1 S2 -178.9(16) . . . . ?
C3 S3 C1 C2 2(2) . . . . ?
C3 S4 C2 S1 178.9(15) . . . . ?
C3 S4 C2 C1 -1(2) . . . . ?
C4 S5 C6 S8 -179.5(15) . . . . ?
C4 S5 C6 C5 -1(2) . . . . ?
C4 S6 C5 S7 -177.5(15) . . . . ?
C4 S6 C5 C6 -3(2) . . . . ?
C5 S6 C4 S5 2.5(17) . . . . ?
C5 S6 C4 C3 178(2) . . . . ?
C6 S5 C4 S6 -1.5(17) . . . . ?
C6 S5 C4 C3 -177(2) . . . . ?
C7 C8 C9 C10 24(5) . . . . ?
C7 C8 C9X C10X 123(5) . . . . ?
C8 C9 C10 C11 66(4) . . . . ?
C8 C9X C10X C11 -69(7) . . . . ?
C12 C11 C10 C9 -118(3) . . . . ?
C12 C11 C10X C9X -32(8) . . . . ?
C13 C14 C15 C16 31(5) . . . . ?
C13 C14 C15X C16X 119(4) . . . . ?
C14 C15 C16 C17 53(4) . . . . ?
C14 C15X C16X C17 -61(6) . . . . ?
C18 C17 C16 C15 -112(3) . . . . ?
C18 C17 C16X C15X -30(7) . . . . ?
C10 C11 C12 Pt1 97(2) . . . . ?
C16 C17 C18 Pt2 104.6(19) . . . . ?
C10X C11 C12 Pt1 97(6) . . . . ?
C16X C17 C18 Pt2 91(4) . . . . ?
C19 C20 C21 C22 3(4) . . . . ?
C19 C20 C21 C26 -178(2) . . . . ?
C20 C19 C24 C23 3(4) . . . . ?
C20 C19 B1 C27 -80(2) . . . . ?
C20 C19 B1 C35 158(2) . . . . ?
C20 C19 B1 C43 42(3) . . . . ?
C20 C21 C22 C23 -1(4) . . . . ?
C20 C21 C26 F1 21(3) . . . . ?
C20 C21 C26 F2 -96(2) . . . . ?
C20 C21 C26 F3 146(2) . . . . ?
C21 C22 C23 C24 -1(5) . . . . ?
C21 C22 C23 C25 180(3) . . . . ?
C22 C21 C26 F1 -160(2) . . . . ?
C22 C21 C26 F2 82(3) . . . . ?
C22 C21 C26 F3 -36(3) . . . . ?
C22 C23 C24 C19 0(5) . . . . ?
C22 C23 C25 F4 28(4) . . . . ?
C22 C23 C25 F5 -81(3) . . . . ?
C22 C23 C25 F6 157(3) . . . . ?
C24 C19 C20 C21 -4(4) . . . . ?
C24 C19 B1 C27 97(3) . . . . ?
C24 C19 B1 C35 -25(3) . . . . ?
C24 C19 B1 C43 -141(2) . . . . ?
C24 C23 C25 F4 -152(3) . . . . ?
C24 C23 C25 F5 99(3) . . . . ?
C24 C23 C25 F6 -22(4) . . . . ?
C25 C23 C24 C19 179(2) . . . . ?
C26 C21 C22 C23 -179(3) . . . . ?
C27 C28 C29 C30 -2(4) . . . . ?
C27 C28 C29 C34 -176(2) . . . . ?
C28 C27 C32 C31 3(3) . . . . ?
C28 C27 B1 C19 84(3) . . . . ?
C28 C27 B1 C35 -152(2) . . . . ?
C28 C27 B1 C43 -35(3) . . . . ?
C28 C29 C30 C31 7(4) . . . . ?
C28 C29 C34 F10 -143(2) . . . . ?
C28 C29 C34 F11 99(3) . . . . ?
C28 C29 C34 F12 -27(3) . . . . ?
C29 C30 C31 C32 -7(4) . . . . ?
C29 C30 C31 C33 -175(2) . . . . ?
C30 C29 C34 F10 44(3) . . . . ?
C30 C29 C34 F11 -74(3) . . . . ?
C30 C29 C34 F12 160(2) . . . . ?
C30 C31 C32 C27 2(4) . . . . ?
C30 C31 C33 F7 132(2) . . . . ?
C30 C31 C33 F8 -117(3) . . . . ?
C30 C31 C33 F9 15(3) . . . . ?
C32 C27 C28 C29 -3(3) . . . . ?
C32 C27 B1 C19 -92(2) . . . . ?
C32 C27 B1 C35 33(3) . . . . ?
C32 C27 B1 C43 150(2) . . . . ?
C32 C31 C33 F7 -38(4) . . . . ?
C32 C31 C33 F8 74(3) . . . . ?
C32 C31 C33 F9 -154(3) . . . . ?
C33 C31 C32 C27 170(2) . . . . ?
C34 C29 C30 C31 -180(2) . . . . ?
C35 C36 C37 C38 -4(4) . . . . ?
C35 C36 C37 C41 179(2) . . . . ?
C36 C35 C40 C39 -5(3) . . . . ?
C36 C35 B1 C19 163(2) . . . . ?
C36 C35 B1 C27 45(3) . . . . ?
C36 C35 B1 C43 -78(2) . . . . ?
C36 C37 C38 C39 -5(4) . . . . ?
C36 C37 C41 F16 -165(2) . . . . ?
C36 C37 C41 F17 77(2) . . . . ?
C36 C37 C41 F18 -43(3) . . . . ?
C37 C38 C39 C40 10(4) . . . . ?
C37 C38 C39 C42 -175(2) . . . . ?
C38 C37 C41 F16 18(3) . . . . ?
C38 C37 C41 F17 -100(2) . . . . ?
C38 C37 C41 F18 140(2) . . . . ?
C38 C39 C40 C35 -4(4) . . . . ?
C38 C39 C42 F13 -152(2) . . . . ?
C38 C39 C42 F14 92(3) . . . . ?
C38 C39 C42 F15 -31(3) . . . . ?
C40 C35 C36 C37 10(3) . . . . ?
C40 C35 B1 C19 -21(3) . . . . ?
C40 C35 B1 C27 -139(2) . . . . ?
C40 C35 B1 C43 98(3) . . . . ?
C40 C39 C42 F13 23(3) . . . . ?
C40 C39 C42 F14 -93(2) . . . . ?
C40 C39 C42 F15 145(2) . . . . ?
C41 C37 C38 C39 171(2) . . . . ?
C42 C39 C40 C35 -179(2) . . . . ?
C43 C44 C45 C46 0(5) . . . . ?
C43 C44 C45 C50 180(2) . . . . ?
C44 C43 C48 C47 4(3) . . . . ?
C44 C43 B1 C19 -156(2) . . . . ?
C44 C43 B1 C27 -40(3) . . . . ?
C44 C43 B1 C35 81(2) . . . . ?
C44 C45 C46 C47 -2(5) . . . . ?
C44 C45 C50 F19 -21(4) . . . . ?
C44 C45 C50 F20 81(4) . . . . ?
C44 C45 C50 F21 -141(3) . . . . ?
C45 C46 C47 C48 4(4) . . . . ?
C45 C46 C47 C49 174(2) . . . . ?
C46 C45 C50 F19 159(3) . . . . ?
C46 C45 C50 F20 -99(3) . . . . ?
C46 C45 C50 F21 38(4) . . . . ?
C46 C47 C48 C43 -6(3) . . . . ?
C46 C47 C49 F22 36(3) . . . . ?
C46 C47 C49 F23 -86(3) . . . . ?
C46 C47 C49 F24 149(2) . . . . ?
C48 C43 C44 C45 -1(4) . . . . ?
C48 C43 B1 C19 30(3) . . . . ?
C48 C43 B1 C27 145(2) . . . . ?
C48 C43 B1 C35 -94(2) . . . . ?
C48 C47 C49 F22 -153.6(19) . . . . ?
C48 C47 C49 F23 84(3) . . . . ?
C48 C47 C49 F24 -41(3) . . . . ?
C49 C47 C48 C43 -175.6(19) . . . . ?
C50 C45 C46 C47 179(2) . . . . ?
B1 C19 C20 C21 173(2) . . . . ?
B1 C19 C24 C23 -175(2) . . . . ?
B1 C27 C28 C29 -178(2) . . . . ?
B1 C27 C32 C31 179(2) . . . . ?
B1 C35 C36 C37 -174(2) . . . . ?
B1 C35 C40 C39 178(2) . . . . ?
B1 C43 C44 C45 -176(2) . . . . ?
B1 C43 C48 C47 178.8(19) . . . . ?
F46 C82 C77 C76 164(2) . . . . ?
F46 C82 C77 C78 -6(4) . . . . ?
F47 C82 C77 C76 39(3) . . . . ?
F47 C82 C77 C78 -131(3) . . . . ?
F48 C82 C77 C76 -79(3) . . . . ?
F48 C82 C77 C78 111(3) . . . . ?
C82 C77 C78 C79 171(3) . . . . ?
F46A C82A C77 C76 169(3) . . . . ?
F46A C82A C77 C78 -34(5) . . . . ?
F47A C82A C77 C76 53(4) . . . . ?
F47A C82A C77 C78 -150(3) . . . . ?
F48A C82A C77 C76 -67(4) . . . . ?
F48A C82A C77 C78 90(4) . . . . ?
C82A C77 C78 C79 -154(3) . . . . ?
C51 C52 C53 C54 -5(4) . . . . ?
C51 C52 C53 C57 178.0(19) . . . . ?
C52 C51 C56 C55 3(3) . . . . ?
C52 C51 B2 C59 16(3) . . . . ?
C52 C51 B2 C67 130(2) . . . . ?
C52 C51 B2 C75 -108(3) . . . . ?
C52 C53 C54 C55 0(4) . . . . ?
C52 C53 C57 F25 -38(3) . . . . ?
C52 C53 C57 F26 81(2) . . . . ?
C52 C53 C57 F27 -155(2) . . . . ?
C53 C54 C55 C56 5(4) . . . . ?
C53 C54 C55 C58 -179(2) . . . . ?
C54 C53 C57 F25 145(2) . . . . ?
C54 C53 C57 F26 -96(2) . . . . ?
C54 C53 C57 F27 27(3) . . . . ?
C54 C55 C56 C51 -7(4) . . . . ?
C54 C55 C58 F28 65(3) . . . . ?
C54 C55 C58 F29 -55(3) . . . . ?
C54 C55 C58 F30 -174(2) . . . . ?
C56 C51 C52 C53 3(3) . . . . ?
C56 C51 B2 C59 -169.6(19) . . . . ?
C56 C51 B2 C67 -55(3) . . . . ?
C56 C51 B2 C75 67(2) . . . . ?
C56 C55 C58 F28 -119(2) . . . . ?
C56 C55 C58 F29 122(2) . . . . ?
C56 C55 C58 F30 2(3) . . . . ?
C57 C53 C54 C55 178(2) . . . . ?
C58 C55 C56 C51 177(2) . . . . ?
C59 C60 C61 C62 0(4) . . . . ?
C59 C60 C61 C66 -177(2) . . . . ?
C60 C59 C64 C63 7(3) . . . . ?
C60 C59 B2 C51 -155(2) . . . . ?
C60 C59 B2 C67 84(2) . . . . ?
C60 C59 B2 C75 -33(3) . . . . ?
C60 C61 C62 C63 0(4) . . . . ?
C60 C61 C66 F34 180(2) . . . . ?
C60 C61 C66 F35 -59(3) . . . . ?
C60 C61 C66 F36 59(3) . . . . ?
C60 C61 C66 F35A -13(3) . . . . ?
C60 C61 C66 F34A -133(2) . . . . ?
C60 C61 C66 F36A 114(3) . . . . ?
C61 C62 C63 C64 4(4) . . . . ?
C61 C62 C63 C65 -180(2) . . . . ?
C62 C61 C66 F34 3(3) . . . . ?
C62 C61 C66 F35 124(3) . . . . ?
C62 C61 C66 F36 -118(3) . . . . ?
C62 C61 C66 F35A 169(2) . . . . ?
C62 C61 C66 F34A 49(3) . . . . ?
C62 C61 C66 F36A -64(3) . . . . ?
C62 C63 C64 C59 -7(4) . . . . ?
C62 C63 C65 F31 87(3) . . . . ?
C62 C63 C65 F32 -46(3) . . . . ?
C62 C63 C65 F33 -160(2) . . . . ?
C64 C59 C60 C61 -4(3) . . . . ?
C64 C59 B2 C51 37(3) . . . . ?
C64 C59 B2 C67 -84(2) . . . . ?
C64 C59 B2 C75 158.8(19) . . . . ?
C64 C63 C65 F31 -97(3) . . . . ?
C64 C63 C65 F32 131(3) . . . . ?
C64 C63 C65 F33 17(3) . . . . ?
C65 C63 C64 C59 176(2) . . . . ?
C66 C61 C62 C63 178(2) . . . . ?
C67 C68 C69 C70 -2(3) . . . . ?
C67 C68 C69 C74 179.7(17) . . . . ?
C68 C67 C72 C71 -1(3) . . . . ?
C68 C67 B2 C51 161.1(19) . . . . ?
C68 C67 B2 C59 -77(2) . . . . ?
C68 C67 B2 C75 40(3) . . . . ?
C68 C69 C70 C71 -2(3) . . . . ?
C68 C69 C74 F40 -162.6(17) . . . . ?
C68 C69 C74 F41 76(2) . . . . ?
C68 C69 C74 F42 -46(2) . . . . ?
C69 C70 C71 C72 4(3) . . . . ?
C69 C70 C71 C73 178.2(18) . . . . ?
C70 C69 C74 F40 19(3) . . . . ?
C70 C69 C74 F41 -103(2) . . . . ?
C70 C69 C74 F42 136(2) . . . . ?
C70 C71 C72 C67 -3(3) . . . . ?
C70 C71 C73 F37 -166.2(18) . . . . ?
C70 C71 C73 F38 73(2) . . . . ?
C70 C71 C73 F39 -46(2) . . . . ?
C72 C67 C68 C69 3(3) . . . . ?
C72 C67 B2 C51 -27(3) . . . . ?
C72 C67 B2 C59 95(2) . . . . ?
C72 C67 B2 C75 -148(2) . . . . ?
C72 C71 C73 F37 8(3) . . . . ?
C72 C71 C73 F38 -112(2) . . . . ?
C72 C71 C73 F39 128(2) . . . . ?
C73 C71 C72 C67 -176.8(19) . . . . ?
C74 C69 C70 C71 177.0(18) . . . . ?
C75 C76 C77 C82 -173(2) . . . . ?
C75 C76 C77 C82A 153(3) . . . . ?
C75 C76 C77 C78 -3(5) . . . . ?
C76 C75 C80 C79 -2(3) . . . . ?
C76 C75 B2 C51 -82(3) . . . . ?
C76 C75 B2 C59 152(2) . . . . ?
C76 C75 B2 C67 41(3) . . . . ?
C76 C77 C78 C79 2(5) . . . . ?
C77 C78 C79 C80 -1(4) . . . . ?
C77 C78 C79 C81 176(3) . . . . ?
C78 C79 C80 C75 1(3) . . . . ?
C78 C79 C81 F43 -88(3) . . . . ?
C78 C79 C81 F44 153(2) . . . . ?
C78 C79 C81 F45 31(3) . . . . ?
C78 C79 C81 F43A -158(3) . . . . ?
C78 C79 C81 F44A 84(3) . . . . ?
C78 C79 C81 F45A -36(3) . . . . ?
C80 C75 C76 C77 3(4) . . . . ?
C80 C75 B2 C51 86(2) . . . . ?
C80 C75 B2 C59 -40(3) . . . . ?
C80 C75 B2 C67 -151(2) . . . . ?
C80 C79 C81 F43 89(3) . . . . ?
C80 C79 C81 F44 -29(3) . . . . ?
C80 C79 C81 F45 -151(2) . . . . ?
C80 C79 C81 F43A 19(3) . . . . ?
C80 C79 C81 F44A -99(3) . . . . ?
C80 C79 C81 F45A 142(2) . . . . ?
C81 C79 C80 C75 -176(2) . . . . ?
B2 C51 C52 C53 178(2) . . . . ?
B2 C51 C56 C55 -173(2) . . . . ?
B2 C59 C60 C61 -173(2) . . . . ?
B2 C59 C64 C63 176(2) . . . . ?
B2 C67 C68 C69 174.8(19) . . . . ?
B2 C67 C72 C71 -172(2) . . . . ?
B2 C75 C76 C77 172(2) . . . . ?
B2 C75 C80 C79 -171(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 2.967
_oxdiff_exptl_absorpt_empirical_full_min 0.331
# start Validation Reply Form
_vrf_PLAT971_lem_79_1            
;
PROBLEM: Check Calcd Resid. Dens.  1.03Ang From Pt1             7.27 eA-3  
RESPONSE: This crystal was significantly disordered and data was further
complicated by the presence of multiple thin crystal plates interfering with
clean diffraction. Additionally, Pt atoms in particular have such large 
amounts of electron density that the spurious peaks around them are 
responsible for a number of alerts.
;
_vrf_PLAT973_lem_79_1            
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt2       2.94 eA-3  
RESPONSE: See above.
;
_vrf_PLAT975_lem_79_1            
;
PROBLEM: Check Calcd Resid. Dens.  0.85Ang From C7      .       2.15 eA-3  
RESPONSE: See above.
;
_vrf_PLAT082_lem_79_1            
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: See above.
;
_vrf_PLAT084_lem_79_1            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: See above.
;
_vrf_PLAT342_lem_79_1            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03386 Ang.  
RESPONSE: See above.
;
_vrf_PLAT934_lem_79_1            
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          7 Check 
RESPONSE: See above.
;
_vrf_PLAT972_lem_79_1            
;
PROBLEM: Check Calcd Resid. Dens.  1.38Ang From S7             -2.95 eA-3  
RESPONSE: See above.
;
# end Validation Reply Form
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_lem_61a
_database_code_depnum_ccdc_archive 'CCDC 2377388'
loop_
_audit_author_name
_audit_author_address
'Sophie Anferov'
;Uchicago
United States of America
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2023-12-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[((NBD)Pt)2Ttftt](BArF4)2'
_chemical_name_systematic        
"(μ-1,1',3,3'-tetrathiafulvalene-4,4',5,5'-tetrathiolato cation)-bis(norbornadiene)-di-platinum(ii) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate"
_chemical_formula_moiety         '2(C10 H8 Pt S4), 1.999(C32.026 H12.026 B F24)'
_chemical_formula_sum            'C84.04 H40.03 B2 F48 Pt2 S8'
_chemical_formula_weight         2629.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         Pt2S8C80H60F48B2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   12.4199(3)
_cell_length_b                   21.1332(5)
_cell_length_c                   21.2983(4)
_cell_angle_alpha                77.134(2)
_cell_angle_beta                 73.854(2)
_cell_angle_gamma                87.251(2)
_cell_volume                     5234.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24087
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.2870
_cell_measurement_theta_min      2.3200
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.377
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull brownish green'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2540
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 6 25 0.0416
6 -3 -24 0.0437
-4 2 26 0.0343
-1 7 28 0.0409
-3 -1 26 0.0392
-6 -14 18 0.1294
3 -1 -27 0.0279
1 0 28 0.0361
-1 0 -28 0.0167
-1 -8 25 0.0555
3 7 30 0.0455
15 7 23 0.0831
11 -11 21 0.0729
-1 28 -5 0.1185
-15 14 -8 0.0550

_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.3417 5.5060 24.9195 -0.2336 -0.9723 0.0090
6.0716 -2.5484 -23.9923 0.2326 0.9677 0.0969
-4.3054 2.2271 25.6666 -0.1304 -0.9889 -0.0719
-1.2718 6.5083 28.1598 -0.0260 -0.9922 0.1218
-3.0839 -0.5451 26.1738 -0.0262 -0.9908 -0.1325
-5.9676 -13.8871 17.5507 -0.0219 -0.8051 -0.5928
2.7947 -0.6327 -26.6244 0.0263 0.9955 0.0906
0.8832 -0.2557 28.4622 0.1819 -0.9824 -0.0422
-0.8526 0.3739 -28.4242 -0.1819 0.9822 0.0465
-1.0676 -7.6558 25.0586 0.1729 -0.9356 -0.3077
2.8098 7.3236 29.8008 0.1774 -0.9564 0.2321
14.5200 6.9451 22.9006 0.7454 -0.4563 0.4859
11.4988 -11.3556 20.6439 0.8437 -0.5174 -0.1432
-0.5256 27.5354 -4.9641 -0.4447 0.2738 0.8528
-14.6694 14.3056 -8.3237 -0.9893 0.0259 0.1433

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            79602
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.324
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  18.00   0.50   64.70    --    5.68 -34.00 -94.00  160
  2  ω     -7.00  67.00   0.50   64.70    --    5.68  34.00  63.00  148
  3  ω    -21.00  16.00   0.50   64.70    --   -4.59 -99.00-120.00   74
  4  ω    -77.00  -5.00   0.50   64.70    --   -4.59 -19.00 150.00  144
  5  ω    -20.00  28.00   0.50   64.70    --   -4.59 -99.00  90.00   96
  6  ω    -64.00  21.00   0.50   64.70    --    5.68 -57.00  30.00  170
  7  ω     44.00  77.00   0.50   64.70    --    5.68  57.00 150.00   66
  8  ω     -8.00  27.00   0.50   64.70    --    5.68  57.00 150.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0508055000
_diffrn_orient_matrix_UB_12      -0.0143344000
_diffrn_orient_matrix_UB_13      0.0046852000
_diffrn_orient_matrix_UB_21      0.0221151000
_diffrn_orient_matrix_UB_22      0.0040245000
_diffrn_orient_matrix_UB_23      -0.0351664000
_diffrn_orient_matrix_UB_31      0.0215743000
_diffrn_orient_matrix_UB_32      0.0310461000
_diffrn_orient_matrix_UB_33      -0.0018747000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14485
_reflns_number_total             22772
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         5.033
_refine_diff_density_min         -4.158
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1907
_refine_ls_number_reflns         22772
_refine_ls_number_restraints     7622
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.1204
_refine_ls_restrained_S_all      0.970
_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)+(0.0120P)²+105.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2389
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 F84-C80
 1.32 with sigma of 0.01
 C63-F045
 2.4 with sigma of 0.02
 C82-F03G
 2.4 with sigma of 0.02
 C78A-C69A \\sim C76A-C69A
 with sigma of 0.02
 C78A-C74A \\sim C76A-C74A
 with sigma of 0.02
 C78A-C77A \\sim C76A-C77A
 with sigma of 0.02
 C78A-C79A \\sim C76A-C79A
 with sigma of 0.02
 C68A-C61A \\sim C86-C61A
 with sigma of 0.02
 C68A-C77 \\sim C86-C77
 with sigma of 0.02
 C68A-C82 \\sim C86-C82
 with sigma of 0.02
 C68A-C66A \\sim C86-C66A
 with sigma of 0.02
 C67A-F03G \\sim C83-F03G
 with sigma of 0.02
 C67A-F043 \\sim C83-F043
 with sigma of 0.02
 C67A-F51 \\sim C83-F51
 with sigma of 0.02
 C67A-F57 \\sim C83-F57
 with sigma of 0.02
 C67A-C66A \\sim C83-C66A
 with sigma of 0.02
 C67A-F02E \\sim C83-F02E
 with sigma of 0.02
 C67A-F68 \\sim C83-F68
 with sigma of 0.02
 C67A-C82 \\sim C83-C82
 with sigma of 0.02
 C67A-C66A \\sim C83-C82 \\sim C80-C79 \\sim C83A-C82A \\sim C80A-C79A \\sim
C75A-C74A \\sim C72A-C71A
 \\sim C75-C74 \\sim C72-C71 \\sim C67-C66 \\sim C64-C63 \\sim C64A-C63A \\sim
C59-C58 \\sim C56-C55 \\sim C24-
 C23 \\sim C32-C31 \\sim C35-C34 \\sim C27-C26 \\sim C48-C47 \\sim C43-C42
\\sim C51-C50 \\sim C40-C39
 with sigma of 0.005
 F00I-C51 \\sim F01O-C51 \\sim F00J-C51 \\sim F028-C48 \\sim F02Y-C48 \\sim
F02J-C48 \\sim F00E-C32 ~
 F00F-C32 \\sim F00D-C32 \\sim F00N-C24 \\sim F01A-C24 \\sim F00W-C24 \\sim
F00K-C35 \\sim F00X-C35 ~
 F032-C35 \\sim F02B-C40 \\sim F01I-C40 \\sim F020-C40 \\sim F01J-C43 \\sim
F00Y-C43 \\sim F00H-C43 ~
 F00V-C27 \\sim F018-C27 \\sim F01N-C27 \\sim F024-C56 \\sim F023-C56 \\sim
F00L-C56 \\sim F00R-C59 ~
 F01U-C59 \\sim F02P-C59 \\sim F015-C67 \\sim F02C-C67 \\sim F02D-C67 \\sim
F2-C72 \\sim F03L-C72 \\sim F8-
 C72 \\sim F029-C75A \\sim F63-C75A \\sim F43-C75A \\sim F054-C80A \\sim
F02Z-C80A \\sim F029-C80A ~
 F10-C83A \\sim F053-C83A \\sim F22-C83A \\sim F84-C80 \\sim F04A-C80 \\sim
F041-C80 \\sim F02E-C83 ~
 F57-C67A \\sim F03G-C83 \\sim F51-C67A \\sim F043-C67A \\sim F68-C83 \\sim
F03R-C72A \\sim F01Y-C72A ~
 F03F-C72A \\sim F38-C75 \\sim F1-C75 \\sim F50-C75 \\sim F33-C64A \\sim
F055-C64A \\sim F36-C64A ~
 F00Z-C64 \\sim F045-C64 \\sim F59-C64
 with sigma of 0.005
 C5-C4 \\sim C9-C10
 with sigma of 0.005
 C8-C7 \\sim C7-C6
 with sigma of 0.005
 C6-C5 \\sim C6-C10 \\sim C8-C4 \\sim C9-C8
 with sigma of 0.005
 Pt1-C5 \\sim Pt1-C4 \\sim Pt1-C9 \\sim Pt1-C10
 with sigma of 0.005
 Pt1-S1 \\sim Pt1A-S1A
 with sigma of 0.02
 Pt1-S2 \\sim Pt1A-S2A
 with sigma of 0.02
 S1-C1 \\sim S1A-C1A
 with sigma of 0.02
 S2-C2 \\sim S2A-C2A
 with sigma of 0.02
 S3-C1 \\sim S3A-C1A
 with sigma of 0.02
 S3-C3 \\sim S3A-C3A
 with sigma of 0.02
 S4-C2 \\sim S4A-C2A
 with sigma of 0.02
 S4-C3 \\sim S4A-C3A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C4-C8 \\sim C4A-C8A
 with sigma of 0.02
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.02
 C6-C10 \\sim C6A-C10A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 Pt1-C1 \\sim Pt1A-C1A
 with sigma of 0.04
 Pt1-C2 \\sim Pt1A-C2A
 with sigma of 0.04
 Pt1-C4 \\sim Pt1A-C4A
 with sigma of 0.04
 Pt1-C5 \\sim Pt1A-C5A
 with sigma of 0.04
 Pt1-C6 \\sim Pt1A-C6A
 with sigma of 0.04
 Pt1-C8 \\sim Pt1A-C8A
 with sigma of 0.04
 Pt1-C9 \\sim Pt1A-C9A
 with sigma of 0.04
 Pt1-C10 \\sim Pt1A-C10A
 with sigma of 0.04
 S1-S2 \\sim S1A-S2A
 with sigma of 0.04
 S1-S3 \\sim S1A-S3A
 with sigma of 0.04
 S1-C2 \\sim S1A-C2A
 with sigma of 0.04
 S1-C4 \\sim S1A-C4A
 with sigma of 0.04
 S1-C5 \\sim S1A-C5A
 with sigma of 0.04
 S1-C9 \\sim S1A-C9A
 with sigma of 0.04
 S1-C10 \\sim S1A-C10A
 with sigma of 0.04
 S2-S4 \\sim S2A-S4A
 with sigma of 0.04
 S2-C1 \\sim S2A-C1A
 with sigma of 0.04
 S2-C4 \\sim S2A-C4A
 with sigma of 0.04
 S2-C5 \\sim S2A-C5A
 with sigma of 0.04
 S2-C9 \\sim S2A-C9A
 with sigma of 0.04
 S2-C10 \\sim S2A-C10A
 with sigma of 0.04
 S3-S4 \\sim S3A-S4A
 with sigma of 0.04
 S3-C2 \\sim S3A-C2A
 with sigma of 0.04
 S4-C1 \\sim S4A-C1A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C4-C7 \\sim C4A-C7A
 with sigma of 0.04
 C4-C9 \\sim C4A-C9A
 with sigma of 0.04
 C4-C10 \\sim C4A-C10A
 with sigma of 0.04
 C5-C7 \\sim C5A-C7A
 with sigma of 0.04
 C5-C8 \\sim C5A-C8A
 with sigma of 0.04
 C5-C9 \\sim C5A-C9A
 with sigma of 0.04
 C5-C10 \\sim C5A-C10A
 with sigma of 0.04
 C6-C8 \\sim C6A-C8A
 with sigma of 0.04
 C6-C9 \\sim C6A-C9A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 C7-C10 \\sim C7A-C10A
 with sigma of 0.04
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 C9-C10 \\sim C9A-C10A
 with sigma of 0.04
 Pt1A-S1A \\sim Pt1B-S1B
 with sigma of 0.02
 Pt1A-S2A \\sim Pt1B-S2B
 with sigma of 0.02
 S1A-C1A \\sim S1B-C1B
 with sigma of 0.02
 S2A-C2A \\sim S2B-C2B
 with sigma of 0.02
 S3A-C1A \\sim S3B-C1B
 with sigma of 0.02
 S3A-C3A \\sim S3B-C3B
 with sigma of 0.02
 S4A-C2A \\sim S4B-C2B
 with sigma of 0.02
 S4A-C3A \\sim S4B-C3B
 with sigma of 0.02
 C1A-C2A \\sim C1B-C2B
 with sigma of 0.02
 C4A-C8A \\sim C4B-C8B
 with sigma of 0.02
 C5A-C6A \\sim C5B-C6B
 with sigma of 0.02
 C6A-C7A \\sim C6B-C7B
 with sigma of 0.02
 C6A-C10A \\sim C6B-C10B
 with sigma of 0.02
 C7A-C8A \\sim C7B-C8B
 with sigma of 0.02
 C8A-C9A \\sim C8B-C9B
 with sigma of 0.02
 Pt1A-C1A \\sim Pt1B-C1B
 with sigma of 0.04
 Pt1A-C2A \\sim Pt1B-C2B
 with sigma of 0.04
 Pt1A-C4A \\sim Pt1B-C4B
 with sigma of 0.04
 Pt1A-C5A \\sim Pt1B-C5B
 with sigma of 0.04
 Pt1A-C6A \\sim Pt1B-C6B
 with sigma of 0.04
 Pt1A-C8A \\sim Pt1B-C8B
 with sigma of 0.04
 Pt1A-C9A \\sim Pt1B-C9B
 with sigma of 0.04
 Pt1A-C10A \\sim Pt1B-C10B
 with sigma of 0.04
 S1A-S2A \\sim S1B-S2B
 with sigma of 0.04
 S1A-S3A \\sim S1B-S3B
 with sigma of 0.04
 S1A-C2A \\sim S1B-C2B
 with sigma of 0.04
 S1A-C4A \\sim S1B-C4B
 with sigma of 0.04
 S1A-C5A \\sim S1B-C5B
 with sigma of 0.04
 S1A-C9A \\sim S1B-C9B
 with sigma of 0.04
 S1A-C10A \\sim S1B-C10B
 with sigma of 0.04
 S2A-S4A \\sim S2B-S4B
 with sigma of 0.04
 S2A-C1A \\sim S2B-C1B
 with sigma of 0.04
 S2A-C4A \\sim S2B-C4B
 with sigma of 0.04
 S2A-C5A \\sim S2B-C5B
 with sigma of 0.04
 S2A-C9A \\sim S2B-C9B
 with sigma of 0.04
 S2A-C10A \\sim S2B-C10B
 with sigma of 0.04
 S3A-S4A \\sim S3B-S4B
 with sigma of 0.04
 S3A-C2A \\sim S3B-C2B
 with sigma of 0.04
 S4A-C1A \\sim S4B-C1B
 with sigma of 0.04
 C1A-C3A \\sim C1B-C3B
 with sigma of 0.04
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.04
 C4A-C5A \\sim C4B-C5B
 with sigma of 0.04
 C4A-C6A \\sim C4B-C6B
 with sigma of 0.04
 C4A-C7A \\sim C4B-C7B
 with sigma of 0.04
 C4A-C9A \\sim C4B-C9B
 with sigma of 0.04
 C4A-C10A \\sim C4B-C10B
 with sigma of 0.04
 C5A-C7A \\sim C5B-C7B
 with sigma of 0.04
 C5A-C8A \\sim C5B-C8B
 with sigma of 0.04
 C5A-C9A \\sim C5B-C9B
 with sigma of 0.04
 C5A-C10A \\sim C5B-C10B
 with sigma of 0.04
 C6A-C8A \\sim C6B-C8B
 with sigma of 0.04
 C6A-C9A \\sim C6B-C9B
 with sigma of 0.04
 C7A-C9A \\sim C7B-C9B
 with sigma of 0.04
 C7A-C10A \\sim C7B-C10B
 with sigma of 0.04
 C8A-C10A \\sim C8B-C10B
 with sigma of 0.04
 C9A-C10A \\sim C9B-C10B
 with sigma of 0.04
 F00I-C51 \\sim F3-C51A
 with sigma of 0.02
 F00J-C51 \\sim F4-C51A
 with sigma of 0.02
 F01O-C51 \\sim F01P-C51A
 with sigma of 0.02
 F02J-C48 \\sim F02K-C48A
 with sigma of 0.02
 F02Y-C48 \\sim F5-C48A
 with sigma of 0.02
 F028-C48 \\sim F0-C48A
 with sigma of 0.02
 C45-C46 \\sim C45-C46A
 with sigma of 0.02
 C45-C52 \\sim C45-C52A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C47-C49 \\sim C47A-C49A
 with sigma of 0.02
 C49-C50 \\sim C49A-C50A
 with sigma of 0.02
 C50-C51 \\sim C50A-C51A
 with sigma of 0.02
 C50-C52 \\sim C50A-C52A
 with sigma of 0.02
 F00I-F00J \\sim F3-F4
 with sigma of 0.04
 F00I-F01O \\sim F3-F01P
 with sigma of 0.04
 F00I-C50 \\sim F3-C50A
 with sigma of 0.04
 F00J-F01O \\sim F4-F01P
 with sigma of 0.04
 F00J-C50 \\sim F4-C50A
 with sigma of 0.04
 F01O-C50 \\sim F01P-C50A
 with sigma of 0.04
 F02J-F02Y \\sim F02K-F5
 with sigma of 0.04
 F02J-F028 \\sim F02K-F0
 with sigma of 0.04
 F02J-C47 \\sim F02K-C47A
 with sigma of 0.04
 F02Y-F028 \\sim F5-F0
 with sigma of 0.04
 F02Y-C47 \\sim F5-C47A
 with sigma of 0.04
 F028-C47 \\sim F0-C47A
 with sigma of 0.04
 C45-C47 \\sim C45-C47A
 with sigma of 0.04
 C45-C50 \\sim C45-C50A
 with sigma of 0.04
 C46-C48 \\sim C46A-C48A
 with sigma of 0.04
 C46-C49 \\sim C46A-C49A
 with sigma of 0.04
 C47-C50 \\sim C47A-C50A
 with sigma of 0.04
 C48-C49 \\sim C48A-C49A
 with sigma of 0.04
 C49-C51 \\sim C49A-C51A
 with sigma of 0.04
 C49-C52 \\sim C49A-C52A
 with sigma of 0.04
 C51-C52 \\sim C51A-C52A
 with sigma of 0.04
 F00V-C27 \\sim F7-C27
 with sigma of 0.02
 F01N-C27 \\sim F9-C27
 with sigma of 0.02
 F018-C27 \\sim F6-C27
 with sigma of 0.02
 F01I-C40 \\sim F13-C40
 with sigma of 0.02
 F02B-C40 \\sim F12-C40
 with sigma of 0.02
 F020-C40 \\sim F11-C40
 with sigma of 0.02
 C80-C79 \\sim C83A-C82A \\sim C80A-C79A \\sim C75A-C74A \\sim C72A-C71A \\sim
C75-C74 \\sim C72-C71 ~
 C67-C66 \\sim C64-C63 \\sim C64A-C63A \\sim C67A-C66A \\sim C83-C82
 with sigma of 0.02
 F041-C80 \\sim F04A-C80 \\sim F84-C80 \\sim F22-C83A \\sim F053-C83A \\sim
F10-C83A \\sim F029-C75A ~
 F02Z-C80A \\sim F43-C75A \\sim F054-C80A \\sim F63-C75A \\sim F029-C80A \\sim
F38-C75 \\sim F1-C75 ~
 F01Y-C72A \\sim F50-C75 \\sim F03R-C72A \\sim F03F-C72A \\sim F51-C67A \\sim
F03G-C83 \\sim F68-C83 ~
 F57-C67A \\sim F02E-C83 \\sim F043-C67A \\sim F045-C64 \\sim F59-C64 \\sim
F00Z-C64 \\sim F36-C64A ~
 F055-C64A \\sim F33-C64A \\sim F023-C56 \\sim F024-C56 \\sim F00L-C56 \\sim
F02P-C59 \\sim F01U-C59 ~
 F00R-C59 \\sim F02D-C67 \\sim F02C-C67 \\sim F8-C72 \\sim F015-C67 \\sim
F2-C72 \\sim F03L-C72
 with sigma of 0.01
 F04A-F84 \\sim F84-F041
 with sigma of 0.02
 F041-F04A \\sim F04A-F84 \\sim F84-F041
 with sigma of 0.02
 F68-F02E \\sim F68-F03G \\sim F02E-F03G
 with sigma of 0.02
 F51-F57 \\sim F57-F043 \\sim F043-F51
 with sigma of 0.02
 F33-F36 \\sim F36-F055 \\sim F055-F33
 with sigma of 0.02
 F00K-C35 \\sim F16-C35
 with sigma of 0.02
 F00X-C35 \\sim F15-C35
 with sigma of 0.02
 F032-C35 \\sim F14-C35
 with sigma of 0.02
 F029-C80A \\sim F17-C80A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F00L \\sim F01U \\sim F02P \\sim F023 \\sim F024 \\sim F029 \\sim C53 \\sim C54
\\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim B2 \\sim F1
\\sim F2 \\sim F02Z \\sim F03L \\sim F8 \\sim F10 \\sim F22 \\sim F33 \\sim F36
\\sim F38 \\sim F043 \\sim F50 \\sim F51 \\sim F053 \\sim F054 \\sim F055 \\sim
F57 \\sim C64A \\sim C67A \\sim C68A \\sim C61A \\sim C62A \\sim C63A \\sim
C65A \\sim C66A \\sim C69 \\sim C76 \\sim C74 \\sim C73 \\sim C71 \\sim C70
\\sim C72 \\sim C75 \\sim C77A \\sim C84A \\sim C82A \\sim C81A \\sim C79A
\\sim C78A \\sim C80A \\sim C83A \\sim F00Z \\sim F01Y \\sim F02C \\sim F02E
\\sim F03F \\sim F03G \\sim F03R \\sim F04A \\sim F015 \\sim F041 \\sim F43
\\sim F045 \\sim F59 \\sim F63 \\sim F68 \\sim F84 \\sim C61 \\sim C62 \\sim
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69A \\sim C70A
\\sim C71A \\sim C73A \\sim C74A \\sim C76A \\sim C72A \\sim C75A \\sim C77
\\sim C78 \\sim C79 \\sim C81 \\sim C82 \\sim C86 \\sim C80 \\sim C83 \\sim
F00R \\sim F02D: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Pt1A \\sim S1A \\sim S2A \\sim S3A \\sim S4A \\sim C1A \\sim C2A \\sim C3A
\\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim C10A \\sim
Pt1B \\sim S1B \\sim S2B \\sim S3B \\sim S4B \\sim C1B \\sim C2B \\sim C3B
\\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim C9B \\sim C10B: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F00I \\sim F00J \\sim F01O \\sim F02J \\sim F02Y \\sim F028 \\sim C46 \\sim C47
\\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim F3 \\sim F4 \\sim F01P
\\sim F02K \\sim F5 \\sim F0 \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim
C50A \\sim C51A \\sim C52A \\sim C45: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
F01I \\sim F02B \\sim F020 \\sim C40 \\sim F11 \\sim F12 \\sim F13: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C53 \\sim C61 \\sim C77 \\sim C54 \\sim C69A \\sim C55 \\sim C79A \\sim C56
\\sim C65 \\sim C57 \\sim C74A \\sim C58 \\sim C82 \\sim C59 \\sim C80A \\sim
C60 \\sim C63 \\sim C64A \\sim C67 \\sim C67A \\sim C71A \\sim C68A \\sim C72A
\\sim C61A \\sim C79 \\sim C62A \\sim C80 \\sim C63A \\sim C78A \\sim C65A
\\sim C83A \\sim C66A \\sim C62 \\sim C69 \\sim C64 \\sim C76 \\sim C66 \\sim
C74 \\sim C68 \\sim C73 \\sim C70A \\sim C71 \\sim C73A \\sim C70 \\sim C76A
\\sim C72 \\sim C75A \\sim C75 \\sim C78 \\sim C77A \\sim C81 \\sim C84A \\sim
C86 \\sim C82A \\sim C83 \\sim C81A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C53 \\sim F2 \\sim F84 \\sim C54 \\sim F00Z \\sim C55 \\sim F00L \\sim C56
\\sim F38 \\sim C57 \\sim F04A \\sim C58 \\sim C82 \\sim C59 \\sim F023 \\sim
C60 \\sim F10 \\sim C64A \\sim F053 \\sim C67A \\sim F02E \\sim C68A \\sim F045
\\sim C61A \\sim C79 \\sim C62A \\sim C80 \\sim C63A \\sim F01U \\sim C65A
\\sim F029 \\sim C66A \\sim F03L \\sim C69 \\sim F33 \\sim C76 \\sim F50 \\sim
C74 \\sim F055 \\sim C73 \\sim F02C \\sim C71 \\sim F03G \\sim C70 \\sim F041
\\sim C72 \\sim F63 \\sim C75 \\sim C78 \\sim C77A \\sim C81 \\sim C84A \\sim
C86 \\sim C82A \\sim C83 \\sim C81A \\sim F00R \\sim C79A \\sim F02P \\sim C78A
\\sim F024 \\sim C80A \\sim F1 \\sim C83A \\sim F02Z \\sim C61 \\sim F8 \\sim
C62 \\sim F22 \\sim C63 \\sim F36 \\sim C64 \\sim F043 \\sim C65 \\sim F51
\\sim C66 \\sim F054 \\sim C67 \\sim F57 \\sim C68 \\sim F01Y \\sim C69A \\sim
F02D \\sim C70A \\sim F03F \\sim C71A \\sim F03R \\sim C73A \\sim F015 \\sim
C74A \\sim F43 \\sim C76A \\sim F59 \\sim C72A \\sim F68 \\sim C75A \\sim C77:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
F00K \\sim F00X \\sim F032 \\sim C35 \\sim F14 \\sim F15 \\sim F16: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F63 \\sim C73A \\sim C74A \\sim C76A \\sim C75A \\sim F17 \\sim F43: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C83A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1B) = Uanis(C1A)
Uanis(Pt1A) = Uanis(Pt1B)
Uanis(C67A) = Uanis(C83)
Uanis(C75A) = Uanis(C80A)
Uanis(F16) = Uanis(F14)
Uanis(F00K) = Uanis(F14)
Uanis(F17) = Uanis(F029)
4. Rigid body (RIGU) restrains
 C9, C8, C7, C6, C10, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F00L, F01U, F02P, F023, F024, F029, C53, C54, C55, C56, C57, C58, C59, C60,
 B2, F1, F2, F02Z, F03L, F8, F10, F22, F33, F36, F38, F043, F50, F51, F053,
 F054, F055, F57, C64A, C67A, C68A, C61A, C62A, C63A, C65A, C66A, C69, C76, C74,
  C73, C71, C70, C72, C75, C77A, C84A, C82A, C81A, C79A, C78A, C80A, C83A, F00Z,
  F01Y, F02C, F02E, F03F, F03G, F03R, F04A, F015, F041, F43, F045, F59, F63,
 F68, F84, C61, C62, C63, C64, C65, C66, C67, C68, C69A, C70A, C71A, C73A, C74A,
  C76A, C72A, C75A, C77, C78, C79, C81, C82, C86, C80, C83, F00R, F02D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C5, C10, C9, C8, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Pt1, S1, S2, S3, S4, C1, C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Pt1A, S1A, S2A, S3A, S4A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A,
 Pt1B, S1B, S2B, S3B, S4B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10, C9, C8, C7, C6, C4, C5, Pt1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C52, F020, B1, F00K, C27, C32, F01A, C34, C41, F00X, C35, F00D, C21, C36,
 F028, C40, F00E, C29, C42, C48, F00Y, C49, F00I, F018, C50, F00H, F01I, F02Y,
 F02B, F01J, C23, F02J, C33, C39, C44, F00J, F01N, F032, C22, C25, C43, C46,
 F01O, C37, C45, C31, C47, F00W, F00F, C28, C24, F00N, C38, C26, F00V, C30, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F00I, F00J, F01O, F02J, F02Y, F028, C46, C47, C48, C49, C50, C51, C52, F3, F4,
  F01P, F02K, F5, F0, C46A, C47A, C48A, C49A, C50A, C51A, C52A, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F00V, F01N, F018, C27, F6, F7, F9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F01I, F02B, F020, C40, F11, F12, F13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C61, C77, C54, C69A, C55, C79A, C56, C65, C57, C74A, C58, C82, C59, C80A,
  C60, C63, C64A, C67, C67A, C71A, C68A, C72A, C61A, C79, C62A, C80, C63A, C78A,
  C65A, C83A, C66A, C62, C69, C64, C76, C66, C74, C68, C73, C70A, C71, C73A,
 C70, C76A, C72, C75A, C75, C78, C77A, C81, C84A, C86, C82A, C83, C81A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, F2, F84, C54, F00Z, C55, F00L, C56, F38, C57, F04A, C58, C82, C59, F023,
 C60, F10, C64A, F053, C67A, F02E, C68A, F045, C61A, C79, C62A, C80, C63A, F01U,
  C65A, F029, C66A, F03L, C69, F33, C76, F50, C74, F055, C73, F02C, C71, F03G,
 C70, F041, C72, F63, C75, C78, C77A, C81, C84A, C86, C82A, C83, C81A, F00R,
 C79A, F02P, C78A, F024, C80A, F1, C83A, F02Z, C61, F8, C62, F22, C63, F36, C64,
  F043, C65, F51, C66, F054, C67, F57, C68, F01Y, C69A, F02D, C70A, F03F, C71A,
 F03R, C73A, F015, C74A, F43, C76A, F59, C72A, F68, C75A, C77
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F00K, F00X, F032, C35, F14, F15, F16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C30, C31, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F63, C73A, C74A, C76A, C75A, F17, F43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Pt1B)=Sof(S1B)=Sof(S2B)=Sof(S3B)=Sof(S4B)=Sof(C1B)=Sof(C2B)=Sof(C3B)=
 Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7BA)=
 Sof(H7BB)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=1-FVAR(1)
 Sof(Pt1A)=Sof(S1A)=Sof(S2A)=Sof(S3A)=Sof(S4A)=Sof(C1A)=Sof(C2A)=Sof(C3A)=
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7AA)=
 Sof(H7AB)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=FVAR(1)
 Sof(F3)=Sof(F4)=Sof(F01P)=Sof(F02K)=Sof(F5)=Sof(F0)=Sof(C46A)=Sof(H46A)=
 Sof(C47A)=Sof(C48A)=Sof(C49A)=Sof(H49A)=Sof(C50A)=Sof(C51A)=Sof(C52A)=
 Sof(H52A)=1-FVAR(2)
 Sof(F00I)=Sof(F00J)=Sof(F01O)=Sof(F02J)=Sof(F02Y)=Sof(F028)=Sof(C46)=Sof(H46)=
 Sof(C47)=Sof(C48)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(C51)=Sof(C52)=Sof(H52)=FVAR(2)
 Sof(F6)=Sof(F7)=Sof(F9)=1-FVAR(3)
 Sof(F00V)=Sof(F01N)=Sof(F018)=FVAR(3)
 Sof(F11)=Sof(F12)=Sof(F13)=1-FVAR(4)
 Sof(F01I)=Sof(F02B)=Sof(F020)=FVAR(4)
 Sof(C78A)=Sof(H78A)=FVAR(5)
 Sof(F14)=Sof(F15)=Sof(F16)=1-FVAR(6)
 Sof(F00K)=Sof(F00X)=Sof(F032)=FVAR(6)
 Fixed Sof: F029(0.5) F1(0.5) F2(0.5) F02Z(0.5) F03L(0.5) F8(0.5) F10(0.5)
 F22(0.5) F33(0.5) F36(0.5) F38(0.5) F043(0.5) F50(0.5) F51(0.5) F053(0.5)
 F054(0.5) F055(0.5) F57(0.5) C64A(0.5) C67A(0.5) C68A(0.5) H68A(0.5) C61A(0.5)
 C62A(0.5) H62A(0.5) C63A(0.5) C65A(0.5) H65A(0.5) C66A(0.5) C69(0.5) C76(0.5)
 H76(0.5) C74(0.5) C73(0.5) H73(0.5) C71(0.5) C70(0.5) H70(0.5) C72(0.5)
 C75(0.5) C77A(0.5) C84A(0.5) H84A(0.5) C82A(0.5) C81A(0.5) H81A(0.5) C79A(0.5)
 C80A(0.5) C83A(0.5) F00Z(0.5) F01Y(0.5) F02C(0.5) F02D(0.5) F02E(0.5)
 F03F(0.5) F03G(0.5) F03R(0.5) F04A(0.5) F015(0.5) F041(0.5) F43(0.5) F045(0.5)
 F59(0.5) F63(0.5) F68(0.5) F84(0.5) C61(0.5) C62(0.5) H62(0.5) C63(0.5)
 C64(0.5) C65(0.5) H65(0.5) C66(0.5) C67(0.5) C68(0.5) H68(0.5) C69A(0.5)
 C70A(0.5) H70A(0.5) C71A(0.5) C73A(0.5) H73A(0.5) C74A(0.5) C76A(0.5)
 H76A(0.5) C72A(0.5) C75A(0.5) C77(0.5) C78(0.5) H78(0.5) C79(0.5) C81(0.5)
 H81(0.5) C82(0.5) C86(0.5) H86(0.5) C80(0.5) C83(0.5) F17(0.5)
6.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C4A(H4A), C5A(H5A),
 C6A(H6A), C8A(H8A), C9A(H9A), C10A(H10A), C4B(H4B), C5B(H5B), C6B(H6B),
 C8B(H8B), C9B(H9B), C10B(H10B)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C7A(H7AA,H7AB), C7B(H7BA,H7BB)
6.c Aromatic/amide H refined with riding coordinates:
 C54(H54), C57(H57), C60(H60), C68A(H68A), C62A(H62A), C65A(H65A), C76(H76),
 C73(H73), C70(H70), C84A(H84A), C81A(H81A), C78A(H78A), C62(H62), C65(H65),
 C68(H68), C70A(H70A), C73A(H73A), C76A(H76A), C78(H78), C81(H81), C86(H86),
 C22(H22), C25(H25), C28(H28), C30(H30), C33(H33), C36(H36), C38(H38), C41(H41),
  C44(H44), C46(H46), C49(H49), C52(H52), C46A(H46A), C49A(H49A), C52A(H52A)
6.d Fitted hexagon refined as free rotating group:
 C68A(C61A,C62A,C63A,C65A,C66A), C69(C76,C74,C73,C71,C70), C77A(C84A,C82A,C81A,
 C79A,C78A), C69A(C70A,C71A,C73A,C74A,C76A), C77(C78,C79,C81,C82,C86)
;
_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 -0.23269(5) 0.07110(3) 0.77189(3) 0.06363(18) Uani 1 1 d D . . . .
S1 S -0.0807(3) 0.1103(2) 0.79202(19) 0.0933(15) Uani 1 1 d D . . . .
S2 S -0.2669(2) -0.00427(15) 0.87022(15) 0.0499(7) Uani 1 1 d D . . . .
S3 S 0.0213(3) 0.06786(18) 0.90539(17) 0.0657(10) Uani 1 1 d D . . . .
S4 S -0.1429(2) -0.03178(13) 0.97498(13) 0.0419(6) Uani 1 1 d D . . . .
C1 C -0.0797(10) 0.0598(6) 0.8667(6) 0.057(3) Uani 1 1 d D . . . .
C2 C -0.1594(8) 0.0114(5) 0.9004(5) 0.041(2) Uani 1 1 d D . . . .
C3 C -0.0265(8) 0.0080(5) 0.9741(5) 0.037(2) Uani 1 1 d D . . . .
C4 C -0.3236(9) 0.0251(6) 0.7201(6) 0.078(4) Uani 1 1 d D . . . .
H4 H -0.338681 -0.022714 0.731259 0.094 Uiso 1 1 calc R U . . .
C5 C -0.3933(7) 0.0668(6) 0.7510(6) 0.070(3) Uani 1 1 d D . . . .
H5 H -0.464119 0.052352 0.786897 0.084 Uiso 1 1 calc R U . . .
C6 C -0.3822(10) 0.1315(6) 0.6998(6) 0.084(4) Uani 1 1 d D . . . .
H6 H -0.442375 0.164090 0.709090 0.100 Uiso 1 1 calc R U . . .
C7 C -0.3638(13) 0.1073(8) 0.6352(7) 0.091(5) Uani 1 1 d D . . . .
H7A H -0.339701 0.142209 0.594343 0.109 Uiso 1 1 calc R U . . .
H7B H -0.429394 0.083287 0.633946 0.109 Uiso 1 1 calc R U . . .
C8 C -0.2681(11) 0.0630(6) 0.6489(6) 0.093(4) Uani 1 1 d D . . . .
H8 H -0.231649 0.037154 0.614847 0.112 Uiso 1 1 calc R U . . .
C9 C -0.1929(11) 0.1092(7) 0.6646(4) 0.093(4) Uani 1 1 d D . . . .
H9 H -0.114899 0.121457 0.636080 0.112 Uiso 1 1 calc R U . . .
C10 C -0.2625(10) 0.1511(5) 0.6952(5) 0.083(4) Uani 1 1 d D . . . .
H10 H -0.240067 0.196897 0.691333 0.100 Uiso 1 1 calc R U . . .
F00L F 0.0845(8) 0.4003(5) 0.4621(6) 0.109(3) Uani 1 1 d D U . . .
F00R F 0.4910(10) 0.4642(6) 0.2512(5) 0.125(4) Uani 1 1 d D U . . .
F01U F 0.5795(11) 0.4969(6) 0.3105(5) 0.144(4) Uani 1 1 d D U . . .
F02P F 0.6245(11) 0.4134(6) 0.2763(6) 0.148(4) Uani 1 1 d D U . . .
F023 F 0.1392(11) 0.4189(6) 0.5403(5) 0.144(4) Uani 1 1 d D U . . .
F024 F 0.1584(11) 0.4910(4) 0.4508(7) 0.142(4) Uani 1 1 d D U . . .
F029 F 0.879(2) 0.2416(10) 0.5368(14) 0.108(4) Uani 0.5 1 d D U P A 1
C53 C 0.4068(11) 0.3122(5) 0.4510(6) 0.050(2) Uani 1 1 d . U . . .
C54 C 0.3043(11) 0.3402(6) 0.4749(6) 0.054(2) Uani 1 1 d . U . . .
H54 H 0.250452 0.316336 0.512694 0.065 Uiso 1 1 calc R U . . .
C55 C 0.2780(10) 0.4029(6) 0.4447(7) 0.068(2) Uani 1 1 d D U . . .
C56 C 0.1662(9) 0.4284(4) 0.4746(5) 0.093(3) Uani 1 1 d D U . . .
C57 C 0.3515(15) 0.4370(7) 0.3889(7) 0.076(3) Uani 1 1 d . U . . .
H57 H 0.333710 0.479260 0.368001 0.091 Uiso 1 1 calc R U . . .
C58 C 0.4530(13) 0.4094(7) 0.3630(6) 0.077(3) Uani 1 1 d D U . . .
C59 C 0.5351(11) 0.4453(5) 0.3017(5) 0.105(3) Uani 1 1 d D U . . .
C60 C 0.4794(13) 0.3503(7) 0.3931(7) 0.065(3) Uani 1 1 d . U . . .
H60 H 0.550397 0.333274 0.374570 0.078 Uiso 1 1 calc R U . . .
B2 B 0.4361(13) 0.2400(7) 0.4880(8) 0.057(3) Uiso 1 1 d . U . . .
F1 F 0.5992(17) 0.0110(11) 0.5236(10) 0.104(5) Uani 0.5 1 d D U P B 1
F2 F 0.5462(17) 0.2042(9) 0.2295(9) 0.090(4) Uani 0.5 1 d D U P B 1
F02Z F 0.8760(19) 0.2892(12) 0.4487(11) 0.106(4) Uani 0.5 1 d D U P A 1
F03L F 0.5386(17) 0.1015(8) 0.2483(9) 0.090(4) Uani 0.5 1 d D U P B 1
F8 F 0.3967(13) 0.1572(9) 0.2779(9) 0.086(4) Uani 0.5 1 d D U P B 1
F10 F 0.5638(16) 0.3795(9) 0.6928(10) 0.101(5) Uani 0.5 1 d D U P A 1
F22 F 0.4519(18) 0.2925(8) 0.7323(8) 0.093(4) Uani 0.5 1 d D U P A 1
F33 F 0.0223(14) 0.0857(10) 0.5471(10) 0.091(4) Uani 0.5 1 d D U P C 1
F36 F 0.1451(14) 0.0864(8) 0.4622(8) 0.091(3) Uani 0.5 1 d D U P C 1
F38 F 0.6982(17) -0.0014(9) 0.4276(10) 0.100(4) Uani 0.5 1 d D U P B 1
F043 F 0.2133(14) 0.1199(9) 0.7524(9) 0.097(4) Uani 0.5 1 d D U P C 1
F50 F 0.7477(15) 0.0579(10) 0.4820(10) 0.094(4) Uani 0.5 1 d D U P B 1
F51 F 0.3637(11) 0.0721(9) 0.7103(8) 0.096(4) Uani 0.5 1 d D U P C 1
F053 F 0.4037(16) 0.3711(9) 0.6775(11) 0.078(4) Uani 0.5 1 d D U P A 1
F054 F 0.8796(16) 0.3529(9) 0.5087(12) 0.115(5) Uani 0.5 1 d D U P A 1
F055 F 0.0514(16) 0.1636(9) 0.4676(9) 0.106(4) Uani 0.5 1 d D U P C 1
F57 F 0.2006(15) 0.0351(8) 0.7188(11) 0.102(4) Uani 0.5 1 d D U P C 1
C64A C 0.1046(12) 0.1235(8) 0.5053(7) 0.075(3) Uani 0.5 1 d D U P C 1
C67A C 0.2620(11) 0.0879(7) 0.7058(6) 0.070(2) Uani 0.5 1 d D U P C 1
C68A C 0.3459(12) 0.1646(8) 0.5994(7) 0.048(3) Uani 0.5 1 d G U P C 1
H68A H 0.402699 0.173578 0.618396 0.058 Uiso 0.5 1 calc R U P C 1
C61A C 0.3437(11) 0.1992(7) 0.5361(7) 0.048(3) Uani 0.5 1 d G U P C 1
C62A C 0.2606(13) 0.1861(8) 0.5083(6) 0.052(3) Uani 0.5 1 d G U P C 1
H62A H 0.259089 0.209694 0.465070 0.063 Uiso 0.5 1 calc R U P C 1
C63A C 0.1798(11) 0.1383(8) 0.5438(7) 0.061(3) Uani 0.5 1 d DG U P C 1
C65A C 0.1820(12) 0.1038(7) 0.6071(7) 0.058(3) Uani 0.5 1 d G U P C 1
H65A H 0.126740 0.071148 0.631387 0.069 Uiso 0.5 1 calc R U P C 1
C66A C 0.2651(13) 0.1169(8) 0.6349(6) 0.059(3) Uani 0.5 1 d DG U P C 1
C69 C 0.5119(14) 0.1987(7) 0.4344(7) 0.055(3) Uani 0.5 1 d G U P B 1
C76 C 0.5675(15) 0.1464(8) 0.4631(6) 0.061(3) Uani 0.5 1 d G U P B 1
H76 H 0.580443 0.144865 0.505289 0.073 Uiso 0.5 1 calc R U P B 1
C74 C 0.6042(15) 0.0963(7) 0.4299(8) 0.069(3) Uani 0.5 1 d DG U P B 1
C73 C 0.5853(14) 0.0985(7) 0.3682(8) 0.064(4) Uani 0.5 1 d G U P B 1
H73 H 0.610347 0.064325 0.345540 0.077 Uiso 0.5 1 calc R U P B 1
C71 C 0.5296(14) 0.1508(8) 0.3395(6) 0.060(3) Uani 0.5 1 d DG U P B 1
C70 C 0.4929(13) 0.2009(6) 0.3726(7) 0.053(3) Uani 0.5 1 d G U P B 1
H70 H 0.454878 0.236629 0.353059 0.064 Uiso 0.5 1 calc R U P B 1
C72 C 0.5040(13) 0.1519(8) 0.2751(7) 0.069(3) Uani 0.5 1 d D U P B 1
C75 C 0.6609(14) 0.0415(7) 0.4646(8) 0.080(3) Uani 0.5 1 d D U P B 1
C77A C 0.5322(12) 0.2727(8) 0.5251(7) 0.059(3) Uani 0.5 1 d G U P A 1
C84A C 0.4799(9) 0.2945(8) 0.5830(8) 0.054(3) Uani 0.5 1 d G U P A 1
H84A H 0.400393 0.294844 0.598139 0.065 Uiso 0.5 1 calc R U P A 1
C82A C 0.5439(13) 0.3157(8) 0.6186(7) 0.063(3) Uani 0.5 1 d DG U P A 1
C81A C 0.6603(12) 0.3152(9) 0.5964(9) 0.069(4) Uani 0.5 1 d G U P A 1
H81A H 0.704011 0.329706 0.620719 0.082 Uiso 0.5 1 calc R U P A 1
C79A C 0.7126(9) 0.2934(9) 0.5385(9) 0.078(3) Uani 0.5 1 d DG U P A 1
C78A C 0.6485(12) 0.2721(9) 0.5029(7) 0.067(3) Uani 0.53(3) 1 d G U P A 1
H78A H 0.684279 0.257194 0.463324 0.080 Uiso 0.53(3) 1 calc R U P A 1
C80A C 0.8366(10) 0.2964(9) 0.5109(11) 0.093(3) Uani 0.5 1 d D U P A 1
C83A C 0.4968(13) 0.3398(8) 0.6811(7) 0.073(3) Uani 0.5 1 d D U P A 1
F00Z F 0.0625(16) 0.0752(12) 0.5502(10) 0.089(4) Uani 0.5 1 d D U P C 2
F01Y F 0.6577(15) 0.0192(10) 0.5071(11) 0.094(4) Uani 0.5 1 d D U P C 2
F02C F 0.4760(12) 0.0769(7) 0.2965(8) 0.063(3) Uani 0.5 1 d D U P C 2
F02D F 0.3562(12) 0.1303(7) 0.2536(7) 0.062(3) Uani 0.5 1 d D U P C 2
F02E F 0.1983(12) 0.0708(8) 0.7715(7) 0.086(4) Uani 0.5 1 d D U P C 2
F03F F 0.7447(15) 0.0484(10) 0.4025(8) 0.089(4) Uani 0.5 1 d D U P C 2
F03G F 0.3637(12) 0.0459(8) 0.7423(9) 0.108(5) Uani 0.5 1 d D U P C 2
F03R F 0.8281(13) 0.0403(9) 0.4749(9) 0.092(4) Uani 0.5 1 d D U P C 2
F04A F 0.3135(18) 0.2925(8) 0.7737(8) 0.112(5) Uani 0.5 1 d D U P C 2
F015 F 0.4946(14) 0.1789(9) 0.2585(9) 0.078(3) Uani 0.5 1 d D U P C 2
F041 F 0.1960(12) 0.3067(11) 0.7077(10) 0.145(6) Uani 0.5 1 d D U P C 2
F43 F 0.8006(15) 0.3346(9) 0.4821(11) 0.104(4) Uani 0.5 1 d D U P C 2
F045 F 0.0111(15) 0.1537(10) 0.5121(12) 0.117(5) Uani 0.5 1 d D U P C 2
F59 F 0.0549(16) 0.0609(9) 0.4648(9) 0.103(4) Uani 0.5 1 d D U P C 2
F63 F 0.9292(16) 0.2754(12) 0.4367(12) 0.108(5) Uani 0.5 1 d D U P C 2
F68 F 0.2609(15) 0.0311(8) 0.6884(8) 0.096(4) Uani 0.5 1 d D U P C 2
F84 F 0.3603(16) 0.3613(9) 0.6769(11) 0.097(5) Uani 0.5 1 d D U P C 2
C61 C 0.3620(19) 0.1893(12) 0.4571(11) 0.048(3) Uani 0.5 1 d . U P C 2
C62 C 0.253(2) 0.1657(13) 0.4860(13) 0.055(3) Uani 0.5 1 d . U P C 2
H62 H 0.213616 0.173285 0.528744 0.066 Uiso 0.5 1 calc R U P C 2
C63 C 0.1977(15) 0.1305(13) 0.4536(12) 0.065(3) Uani 0.5 1 d D U P C 2
C64 C 0.0792(17) 0.1095(8) 0.4884(9) 0.080(3) Uani 0.5 1 d D U P C 2
C65 C 0.255(2) 0.1194(13) 0.3919(13) 0.058(3) Uani 0.5 1 d . U P C 2
H65 H 0.220813 0.094059 0.370940 0.069 Uiso 0.5 1 calc R U P C 2
C66 C 0.3623(19) 0.1445(12) 0.3595(9) 0.053(3) Uani 0.5 1 d D U P C 2
C67 C 0.4215(13) 0.1319(7) 0.2925(8) 0.060(3) Uani 0.5 1 d D U P C 2
C68 C 0.414(2) 0.1784(12) 0.3912(12) 0.051(3) Uani 0.5 1 d . U P C 2
H68 H 0.487028 0.195512 0.368535 0.062 Uiso 0.5 1 calc R U P C 2
C69A C 0.5603(10) 0.2102(8) 0.4800(9) 0.057(3) Uani 0.5 1 d G U P C 2
C70A C 0.5906(12) 0.1475(7) 0.4730(10) 0.059(3) Uani 0.5 1 d G U P C 2
H70A H 0.536498 0.118240 0.470999 0.071 Uiso 0.5 1 calc R U P C 2
C71A C 0.7002(14) 0.1275(6) 0.4688(10) 0.069(3) Uani 0.5 1 d DG U P C 2
C73A C 0.7794(10) 0.1703(8) 0.4716(10) 0.072(4) Uani 0.5 1 d G U P C 2
H73A H 0.854309 0.156620 0.468781 0.086 Uiso 0.5 1 calc R U P C 2
C74A C 0.7491(12) 0.2330(8) 0.4787(10) 0.076(3) Uani 0.5 1 d DG U P C 2
C76A C 0.6395(14) 0.2530(6) 0.4829(10) 0.063(3) Uani 0.5 1 d G U P C 2
H76A H 0.618777 0.295873 0.487686 0.075 Uiso 0.5 1 calc R U P C 2
C72A C 0.7325(14) 0.0600(7) 0.4623(9) 0.080(3) Uani 0.5 1 d D U P C 2
C75A C 0.8366(13) 0.2746(9) 0.4856(14) 0.093(3) Uani 0.5 1 d D U P C 2
C77 C 0.3761(13) 0.2188(7) 0.5739(5) 0.048(3) Uani 0.5 1 d G U P C 2
C78 C 0.3695(13) 0.2690(5) 0.6073(7) 0.054(3) Uani 0.5 1 d G U P C 2
H78 H 0.391411 0.311895 0.582591 0.065 Uiso 0.5 1 calc R U P C 2
C79 C 0.3308(14) 0.2566(6) 0.6767(7) 0.065(3) Uani 0.5 1 d DG U P C 2
C81 C 0.2987(13) 0.1939(7) 0.7128(5) 0.055(3) Uani 0.5 1 d G U P C 2
H81 H 0.272241 0.185340 0.760313 0.066 Uiso 0.5 1 calc R U P C 2
C82 C 0.3053(13) 0.1437(5) 0.6795(7) 0.057(3) Uani 0.5 1 d DG U P C 2
C86 C 0.3440(14) 0.1561(6) 0.6100(7) 0.048(3) Uani 0.5 1 d G U P C 2
H86 H 0.348516 0.121827 0.587236 0.058 Uiso 0.5 1 calc R U P C 2
C80 C 0.2986(13) 0.3100(7) 0.7133(7) 0.091(4) Uani 0.5 1 d D U P C 2
C83 C 0.2836(10) 0.0754(5) 0.7178(7) 0.070(2) Uani 0.5 1 d D U P C 2
F00D F 0.2515(6) 0.1519(5) -0.1235(4) 0.084(3) Uani 1 1 d D . . . .
F00E F 0.4267(7) 0.1657(4) -0.1698(4) 0.086(2) Uani 1 1 d D . . . .
F00F F 0.3592(8) 0.0728(4) -0.1235(4) 0.092(3) Uani 1 1 d D . . . .
F00H F 0.1057(7) 0.3106(6) 0.3130(5) 0.118(4) Uani 1 1 d D . . . .
F00I F -0.1090(15) 0.1309(9) 0.0392(8) 0.052(4) Uani 0.51(2) 1 d D U P D 1
F00J F -0.2294(18) 0.1598(11) 0.1205(16) 0.084(7) Uani 0.51(2) 1 d D U P D 1
F00K F 0.6054(14) 0.0428(9) 0.0194(12) 0.087(3) Uani 0.68(2) 1 d D U P E 1
F00N F 0.3849(7) 0.3927(5) -0.1425(5) 0.123(4) Uani 1 1 d D . . . .
F00V F -0.110(2) 0.4483(8) 0.0023(11) 0.090(6) Uani 0.66(4) 1 d D . P F 1
F00W F 0.2455(9) 0.4039(6) -0.1791(4) 0.123(4) Uani 1 1 d D . . . .
F00X F 0.539(2) 0.0663(9) 0.1159(6) 0.096(5) Uani 0.68(2) 1 d D U P E 1
F00Y F 0.2539(9) 0.2897(6) 0.3454(5) 0.121(4) Uani 1 1 d D . . . .
F01A F 0.2856(10) 0.4766(3) -0.1384(6) 0.141(5) Uani 1 1 d D . . . .
F01I F 0.5930(18) 0.3618(13) 0.0487(7) 0.103(6) Uani 0.68(4) 1 d D U P G 1
F01J F 0.2172(9) 0.3839(5) 0.3038(6) 0.121(4) Uani 1 1 d D . . . .
F01N F -0.1018(15) 0.4171(12) 0.1002(9) 0.088(6) Uani 0.66(4) 1 d D . P F 1
F01O F -0.1889(16) 0.0628(7) 0.1242(11) 0.074(5) Uani 0.51(2) 1 d D U P D 1
F02B F 0.595(2) 0.3912(11) 0.1330(14) 0.111(8) Uani 0.68(4) 1 d D U P G 1
F02J F -0.059(2) 0.0810(12) 0.3459(9) 0.119(9) Uani 0.51(2) 1 d D U P D 1
F02Y F -0.0205(17) -0.0011(8) 0.3083(10) 0.093(6) Uani 0.51(2) 1 d D U P D 1
F018 F -0.1579(9) 0.3504(6) 0.0563(16) 0.097(9) Uani 0.66(4) 1 d D . P F 1
F020 F 0.626(2) 0.2898(10) 0.131(2) 0.141(10) Uani 0.68(4) 1 d D U P G 1
F028 F 0.1102(15) 0.0514(10) 0.3125(8) 0.075(5) Uani 0.51(2) 1 d D U P D 1
F032 F 0.6559(11) 0.1294(7) 0.0293(15) 0.134(8) Uani 0.68(2) 1 d D U P E 1
C21 C 0.1781(8) 0.2973(4) 0.0394(5) 0.0345(19) Uani 1 1 d . . . . .
C22 C 0.2449(9) 0.3292(5) -0.0221(6) 0.043(2) Uani 1 1 d . . . . .
H22 H 0.319170 0.314619 -0.037364 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2079(9) 0.3813(5) -0.0621(5) 0.050(3) Uani 1 1 d D . . . .
C24 C 0.2809(7) 0.4131(4) -0.1289(5) 0.076(3) Uani 1 1 d D . . . .
C25 C 0.1004(10) 0.4026(5) -0.0414(6) 0.053(3) Uani 1 1 d . . . . .
H25 H 0.073811 0.437460 -0.069649 0.064 Uiso 1 1 calc R U . . .
C26 C 0.0317(7) 0.3741(5) 0.0193(6) 0.048(3) Uani 1 1 d D . . . .
C27 C -0.0843(7) 0.3974(4) 0.0437(5) 0.060(3) Uani 1 1 d D . . . .
C28 C 0.0709(8) 0.3224(5) 0.0596(5) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.023215 0.303532 0.102423 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3125(8) 0.1926(5) 0.0428(5) 0.036(2) Uani 1 1 d . . . . .
C30 C 0.2986(8) 0.1814(5) -0.0159(5) 0.037(2) Uani 1 1 d . . . . .
H30 H 0.237828 0.201444 -0.031373 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3686(8) 0.1425(5) -0.0531(5) 0.045(2) Uani 1 1 d D . . . .
C32 C 0.3515(6) 0.1335(3) -0.1170(4) 0.057(3) Uani 1 1 d D . . . .
C33 C 0.4591(9) 0.1130(5) -0.0331(7) 0.056(3) Uani 1 1 d . . . . .
H33 H 0.510289 0.088115 -0.059696 0.067 Uiso 1 1 calc R U . . .
C34 C 0.4723(8) 0.1212(5) 0.0268(7) 0.053(3) Uani 1 1 d D . . . .
C35 C 0.5679(8) 0.0900(5) 0.0508(6) 0.083(3) Uani 1 1 d D U . . .
C36 C 0.4021(8) 0.1604(5) 0.0634(7) 0.047(3) Uani 1 1 d . . . . .
H36 H 0.414925 0.165774 0.103910 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2815(9) 0.2702(5) 0.1319(6) 0.048(2) Uani 1 1 d . . . . .
C38 C 0.3930(9) 0.2917(5) 0.1078(7) 0.055(3) Uani 1 1 d . . . . .
H38 H 0.435494 0.284350 0.065545 0.066 Uiso 1 1 calc R U . . .
C39 C 0.4448(8) 0.3231(6) 0.1423(8) 0.072(3) Uani 1 1 d D . . . .
C40 C 0.5661(8) 0.3407(5) 0.1143(7) 0.086(4) Uani 1 1 d D U . . .
C41 C 0.3864(11) 0.3320(7) 0.2045(9) 0.081(4) Uani 1 1 d . . . . .
H41 H 0.421746 0.351424 0.229914 0.097 Uiso 1 1 calc R U . . .
C42 C 0.2741(10) 0.3121(6) 0.2300(5) 0.067(3) Uani 1 1 d D . . . .
C43 C 0.2137(7) 0.3235(4) 0.2973(5) 0.086(4) Uani 1 1 d D . . . .
C44 C 0.2232(10) 0.2824(6) 0.1943(7) 0.056(3) Uani 1 1 d . . . . .
H44 H 0.146430 0.269804 0.212513 0.067 Uiso 1 1 calc R U . . .
C45 C 0.1213(8) 0.1858(5) 0.1332(5) 0.0357(18) Uani 1 1 d D U . . .
C46 C 0.109(2) 0.1428(17) 0.1963(12) 0.038(5) Uani 0.51(2) 1 d D U P D 1
H46 H 0.165750 0.143862 0.217817 0.045 Uiso 0.51(2) 1 calc R U P D 1
C47 C 0.019(2) 0.0989(12) 0.2298(9) 0.050(5) Uani 0.51(2) 1 d D U P D 1
C48 C 0.0135(14) 0.0594(8) 0.2979(7) 0.062(5) Uani 0.51(2) 1 d D U P D 1
C49 C -0.062(2) 0.0913(14) 0.1988(13) 0.048(5) Uani 0.51(2) 1 d D U P D 1
H49 H -0.121881 0.060952 0.220288 0.058 Uiso 0.51(2) 1 calc R U P D 1
C50 C -0.0532(17) 0.1284(13) 0.1364(11) 0.039(4) Uani 0.51(2) 1 d D U P D 1
C51 C -0.1438(12) 0.1215(7) 0.1049(8) 0.049(4) Uani 0.51(2) 1 d D U P D 1
C52 C 0.033(6) 0.175(4) 0.108(2) 0.036(7) Uani 0.51(2) 1 d D U P D 1
H52 H 0.030986 0.202250 0.066077 0.044 Uiso 0.51(2) 1 calc R U P D 1
B1 B 0.2236(9) 0.2364(5) 0.0876(6) 0.034(2) Uani 1 1 d . . . . .
Pt1A Pt 0.08974(16) 0.48948(7) 0.21763(8) 0.0831(4) Uani 0.5861(17) 1 d D U P H
1
S1A S 0.1447(9) 0.4482(4) 0.1247(4) 0.094(2) Uani 0.5861(17) 1 d D U P H 1
S2A S 0.2583(8) 0.5372(4) 0.1971(4) 0.099(2) Uani 0.5861(17) 1 d D U P H 1
S3A S 0.3636(10) 0.4583(4) 0.0213(5) 0.106(2) Uani 0.5861(17) 1 d D U P H 1
S4A S 0.4653(9) 0.5336(4) 0.0858(5) 0.109(2) Uani 0.5861(17) 1 d D U P H 1
C1A C 0.2799(17) 0.4752(13) 0.0935(11) 0.096(2) Uani 0.5861(17) 1 d D U P H 1
C2A C 0.3305(17) 0.5089(13) 0.1273(11) 0.105(3) Uani 0.5861(17) 1 d D U P H 1
C3A C 0.479(2) 0.4994(18) 0.0188(14) 0.105(4) Uani 0.5861(17) 1 d D U P H 1
C4A C 0.0310(17) 0.4877(11) 0.3234(9) 0.096(3) Uani 0.5861(17) 1 d D U P H 1
H4A H 0.082958 0.491504 0.350848 0.116 Uiso 0.5861(17) 1 calc R U P H 1
C5A C -0.0118(18) 0.5391(10) 0.2910(11) 0.099(3) Uani 0.5861(17) 1 d D U P H 1
H5A H 0.005324 0.584447 0.292208 0.118 Uiso 0.5861(17) 1 calc R U P H 1
C6A C -0.1302(18) 0.5174(10) 0.2920(11) 0.100(3) Uani 0.5861(17) 1 d D U P H 1
H6A H -0.184467 0.552223 0.282517 0.120 Uiso 0.5861(17) 1 calc R U P H 1
C7A C -0.1648(19) 0.4689(12) 0.3583(11) 0.101(3) Uani 0.5861(17) 1 d D U P H 1
H7AA H -0.231209 0.442332 0.363022 0.121 Uiso 0.5861(17) 1 calc R U P H 1
H7AB H -0.175664 0.488937 0.397381 0.121 Uiso 0.5861(17) 1 calc R U P H 1
C8A C -0.0545(19) 0.4323(10) 0.3429(10) 0.097(3) Uani 0.5861(17) 1 d D U P H 1
H8A H -0.044873 0.393800 0.377863 0.116 Uiso 0.5861(17) 1 calc R U P H 1
C9A C -0.0486(17) 0.4203(9) 0.2733(10) 0.092(3) Uani 0.5861(17) 1 d D U P H 1
H9A H -0.053641 0.376203 0.264456 0.111 Uiso 0.5861(17) 1 calc R U P H 1
C10A C -0.0892(16) 0.4742(11) 0.2407(10) 0.094(3) Uani 0.5861(17) 1 d D U P H 1
H10A H -0.127338 0.473056 0.205354 0.113 Uiso 0.5861(17) 1 calc R U P H 1
Pt1B Pt 0.0302(2) 0.49528(10) 0.24229(12) 0.0831(4) Uani 0.4139(17) 1 d D U P H
2
S1B S 0.0814(9) 0.4437(5) 0.1568(5) 0.080(2) Uani 0.4139(17) 1 d D U P H 2
S2B S 0.1883(11) 0.5574(6) 0.2026(7) 0.120(3) Uani 0.4139(17) 1 d D U P H 2
S3B S 0.2953(11) 0.4523(5) 0.0481(6) 0.083(2) Uani 0.4139(17) 1 d D U P H 2
S4B S 0.3885(13) 0.5517(6) 0.0879(7) 0.120(3) Uani 0.4139(17) 1 d D U P H 2
C1B C 0.213(2) 0.4753(18) 0.1176(16) 0.096(2) Uani 0.4139(17) 1 d D U P H 2
C2B C 0.262(2) 0.5208(16) 0.1397(15) 0.106(3) Uani 0.4139(17) 1 d D U P H 2
C3B C 0.409(2) 0.4994(18) 0.0355(18) 0.103(3) Uani 0.4139(17) 1 d D U P H 2
C4B C -0.024(2) 0.5189(15) 0.3391(11) 0.100(3) Uani 0.4139(17) 1 d D U P H 2
H4B H 0.028121 0.535604 0.359909 0.119 Uiso 0.4139(17) 1 calc R U P H 2
C5B C -0.080(2) 0.5585(11) 0.3005(13) 0.101(4) Uani 0.4139(17) 1 d D U P H 2
H5B H -0.071213 0.606802 0.289414 0.121 Uiso 0.4139(17) 1 calc R U P H 2
C6B C -0.192(2) 0.5233(13) 0.3130(13) 0.100(4) Uani 0.4139(17) 1 d D U P H 2
H6B H -0.253214 0.550330 0.299628 0.120 Uiso 0.4139(17) 1 calc R U P H 2
C7B C -0.215(2) 0.4889(16) 0.3858(13) 0.102(4) Uani 0.4139(17) 1 d D U P H 2
H7BA H -0.277126 0.456368 0.400088 0.123 Uiso 0.4139(17) 1 calc R U P H 2
H7BB H -0.228233 0.519005 0.416704 0.123 Uiso 0.4139(17) 1 calc R U P H 2
C8B C -0.098(2) 0.4587(13) 0.3741(12) 0.100(4) Uani 0.4139(17) 1 d D U P H 2
H8B H -0.079863 0.430112 0.413873 0.120 Uiso 0.4139(17) 1 calc R U P H 2
C9B C -0.094(2) 0.4278(11) 0.3144(13) 0.098(3) Uani 0.4139(17) 1 d D U P H 2
H9B H -0.091752 0.379901 0.317334 0.117 Uiso 0.4139(17) 1 calc R U P H 2
C10B C -0.1477(18) 0.4693(14) 0.2753(13) 0.097(3) Uani 0.4139(17) 1 d D U P H 2
H10B H -0.187459 0.454810 0.245937 0.116 Uiso 0.4139(17) 1 calc R U P H 2
F3 F -0.1177(19) 0.1064(13) 0.0674(13) 0.082(6) Uani 0.49(2) 1 d D U P D 2
F4 F -0.204(2) 0.1764(9) 0.1154(15) 0.066(6) Uani 0.49(2) 1 d D U P D 2
F01P F -0.2209(17) 0.0779(12) 0.1652(16) 0.116(9) Uani 0.49(2) 1 d D U P D 2
F02K F -0.0091(14) 0.1194(11) 0.3485(8) 0.070(5) Uani 0.49(2) 1 d D U P D 2
F5 F 0.019(2) 0.0241(9) 0.3294(9) 0.093(6) Uani 0.49(2) 1 d D U P D 2
F0 F 0.1541(14) 0.0845(11) 0.3169(8) 0.071(6) Uani 0.49(2) 1 d D U P D 2
C46A C 0.131(3) 0.1559(18) 0.1973(12) 0.036(5) Uani 0.49(2) 1 d D U P D 2
H46A H 0.191969 0.165370 0.212241 0.044 Uiso 0.49(2) 1 calc R U P D 2
C47A C 0.045(2) 0.1112(12) 0.2387(9) 0.043(5) Uani 0.49(2) 1 d D U P D 2
C48A C 0.0519(17) 0.0854(10) 0.3088(9) 0.057(5) Uani 0.49(2) 1 d D U P D 2
C49A C -0.043(2) 0.0998(15) 0.2158(13) 0.048(6) Uani 0.49(2) 1 d D U P D 2
H49A H -0.102014 0.071174 0.244835 0.058 Uiso 0.49(2) 1 calc R U P D 2
C50A C -0.051(2) 0.1279(16) 0.1530(13) 0.047(5) Uani 0.49(2) 1 d D U P D 2
C51A C -0.1480(15) 0.1215(10) 0.1270(12) 0.056(5) Uani 0.49(2) 1 d D U P D 2
C52A C 0.036(6) 0.170(4) 0.109(3) 0.035(7) Uani 0.49(2) 1 d D U P D 2
H52A H 0.035316 0.186634 0.064024 0.042 Uiso 0.49(2) 1 calc R U P D 2
F6 F -0.137(3) 0.375(3) 0.1061(14) 0.117(19) Uani 0.34(4) 1 d D . P F 2
F7 F -0.151(2) 0.385(3) 0.007(2) 0.101(16) Uani 0.34(4) 1 d D . P F 2
F9 F -0.097(3) 0.4601(9) 0.028(3) 0.075(11) Uani 0.34(4) 1 d D . P F 2
F11 F 0.636(3) 0.2951(19) 0.095(3) 0.085(10) Uani 0.32(4) 1 d D U P G 2
F12 F 0.605(3) 0.355(4) 0.161(3) 0.122(12) Uani 0.32(4) 1 d D U P G 2
F13 F 0.593(4) 0.389(2) 0.061(2) 0.124(13) Uani 0.32(4) 1 d D U P G 2
F14 F 0.615(3) 0.1207(17) 0.085(2) 0.087(3) Uani 0.32(2) 1 d D U P E 2
F15 F 0.533(5) 0.0451(19) 0.1076(14) 0.097(9) Uani 0.32(2) 1 d D U P E 2
F16 F 0.637(3) 0.049(2) 0.025(3) 0.087(3) Uani 0.32(2) 1 d D U P E 2
F17 F 0.867(2) 0.2674(12) 0.5498(14) 0.108(4) Uani 0.5 1 d . U P C 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
Pt1 S1 2.278(4) . ?
Pt1 S2 2.278(3) . ?
Pt1 C4 2.170(7) . ?
Pt1 C5 2.171(7) . ?
Pt1 C9 2.170(7) . ?
Pt1 C10 2.170(7) . ?
S1 C1 1.709(11) . ?
S2 C2 1.708(10) . ?
S3 C1 1.715(12) . ?
S3 C3 1.691(10) . ?
S4 C2 1.708(10) . ?
S4 C3 1.699(10) . ?
C1 C2 1.385(14) . ?
C3 C3 1.409(19) 2_557 ?
C4 H4 1.0000 . ?
C4 C5 1.351(13) . ?
C4 C8 1.532(9) . ?
C5 H5 1.0000 . ?
C5 C6 1.532(9) . ?
C6 H6 1.0000 . ?
C6 C7 1.528(12) . ?
C6 C10 1.533(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.530(12) . ?
C8 H8 1.0000 . ?
C8 C9 1.531(9) . ?
C9 H9 1.0000 . ?
C9 C10 1.351(13) . ?
C10 H10 1.0000 . ?
F00L C56 1.316(4) . ?
F00R C59 1.317(4) . ?
F01U C59 1.315(4) . ?
F02P C59 1.319(4) . ?
F023 C56 1.316(4) . ?
F024 C56 1.317(4) . ?
F029 C80A 1.317(4) . ?
C53 C54 1.390(17) . ?
C53 C60 1.411(18) . ?
C53 B2 1.629(19) . ?
C54 H54 0.9500 . ?
C54 C55 1.403(17) . ?
C55 C56 1.488(6) . ?
C55 C57 1.358(19) . ?
C57 H57 0.9500 . ?
C57 C58 1.39(2) . ?
C58 C59 1.488(6) . ?
C58 C60 1.34(2) . ?
C60 H60 0.9500 . ?
B2 C61A 1.468(18) . ?
B2 C69 1.649(19) . ?
B2 C77A 1.836(18) . ?
B2 C61 1.78(3) . ?
B2 C69A 1.617(18) . ?
B2 C77 1.735(18) . ?
F1 C75 1.317(4) . ?
F2 C72 1.317(4) . ?
F02Z C80A 1.317(4) . ?
F03L C72 1.317(4) . ?
F8 C72 1.317(4) . ?
F10 C83A 1.316(4) . ?
F22 C83A 1.316(4) . ?
F33 C64A 1.316(4) . ?
F36 C64A 1.317(4) . ?
F38 C75 1.316(4) . ?
F043 C67A 1.316(4) . ?
F50 C75 1.317(4) . ?
F51 C67A 1.315(4) . ?
F053 C83A 1.317(4) . ?
F054 C80A 1.317(4) . ?
F055 C64A 1.317(4) . ?
F57 C67A 1.316(4) . ?
C64A C63A 1.488(6) . ?
C67A C66A 1.488(6) . ?
C68A H68A 0.9500 . ?
C68A C61A 1.3900 . ?
C68A C66A 1.3900 . ?
C61A C62A 1.3900 . ?
C62A H62A 0.9500 . ?
C62A C63A 1.3900 . ?
C63A C65A 1.3900 . ?
C65A H65A 0.9500 . ?
C65A C66A 1.3900 . ?
C69 C76 1.3900 . ?
C69 C70 1.3900 . ?
C76 H76 0.9500 . ?
C76 C74 1.3900 . ?
C74 C73 1.3900 . ?
C74 C75 1.488(6) . ?
C73 H73 0.9500 . ?
C73 C71 1.3900 . ?
C71 C70 1.3900 . ?
C71 C72 1.488(6) . ?
C70 H70 0.9500 . ?
C77A C84A 1.3900 . ?
C77A C78A 1.3900 . ?
C84A H84A 0.9500 . ?
C84A C82A 1.3900 . ?
C82A C81A 1.3900 . ?
C82A C83A 1.487(6) . ?
C81A H81A 0.9500 . ?
C81A C79A 1.3900 . ?
C79A C78A 1.3900 . ?
C79A C80A 1.488(6) . ?
C78A H78A 0.9500 . ?
F00Z C64 1.318(4) . ?
F01Y C72A 1.317(4) . ?
F02C C67 1.316(4) . ?
F02D C67 1.318(4) . ?
F02E C83 1.316(4) . ?
F03F C72A 1.316(4) . ?
F03G C83 1.316(4) . ?
F03R C72A 1.318(4) . ?
F04A C80 1.319(4) . ?
F015 C67 1.318(4) . ?
F041 C80 1.320(4) . ?
F43 C75A 1.318(4) . ?
F045 C64 1.319(4) . ?
F59 C64 1.319(4) . ?
F63 C75A 1.317(4) . ?
F68 C83 1.316(4) . ?
F84 C80 1.319(4) . ?
C61 C62 1.39(3) . ?
C61 C68 1.44(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.43(3) . ?
C63 C64 1.490(6) . ?
C63 C65 1.38(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.39(3) . ?
C66 C67 1.488(6) . ?
C66 C68 1.37(3) . ?
C68 H68 0.9500 . ?
C69A C70A 1.3900 . ?
C69A C76A 1.3900 . ?
C70A H70A 0.9500 . ?
C70A C71A 1.3900 . ?
C71A C73A 1.3900 . ?
C71A C72A 1.488(6) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.3900 . ?
C74A C76A 1.3900 . ?
C74A C75A 1.488(6) . ?
C76A H76A 0.9500 . ?
C75A F17 1.49(4) . ?
C77 C78 1.3900 . ?
C77 C86 1.3900 . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 C81 1.3900 . ?
C79 C80 1.489(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.3900 . ?
C82 C86 1.3900 . ?
C82 C83 1.486(6) . ?
C86 H86 0.9500 . ?
F00D C32 1.317(4) . ?
F00E C32 1.317(4) . ?
F00F C32 1.317(4) . ?
F00H C43 1.316(4) . ?
F00I C51 1.317(4) . ?
F00J C51 1.317(4) . ?
F00K C35 1.318(4) . ?
F00N C24 1.316(4) . ?
F00V C27 1.317(4) . ?
F00W C24 1.317(4) . ?
F00X C35 1.317(4) . ?
F00Y C43 1.316(4) . ?
F01A C24 1.315(4) . ?
F01I C40 1.319(4) . ?
F01J C43 1.319(4) . ?
F01N C27 1.318(4) . ?
F01O C51 1.317(4) . ?
F02B C40 1.315(4) . ?
F02J C48 1.315(4) . ?
F02Y C48 1.317(4) . ?
F018 C27 1.315(4) . ?
F020 C40 1.317(4) . ?
F028 C48 1.317(4) . ?
F032 C35 1.318(4) . ?
C21 C22 1.384(14) . ?
C21 C28 1.398(13) . ?
C21 B1 1.640(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(14) . ?
C23 C24 1.488(6) . ?
C23 C25 1.373(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.362(15) . ?
C26 C27 1.489(6) . ?
C26 C28 1.389(14) . ?
C27 F6 1.299(18) . ?
C27 F7 1.349(18) . ?
C27 F9 1.306(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(14) . ?
C29 C36 1.401(13) . ?
C29 B1 1.641(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(13) . ?
C31 C32 1.489(6) . ?
C31 C33 1.383(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(17) . ?
C34 C35 1.489(6) . ?
C34 C36 1.377(15) . ?
C35 F14 1.338(18) . ?
C35 F15 1.34(2) . ?
C35 F16 1.299(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.396(16) . ?
C37 C44 1.399(17) . ?
C37 B1 1.626(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(16) . ?
C39 C40 1.490(6) . ?
C39 C41 1.37(2) . ?
C40 F11 1.322(18) . ?
C40 F12 1.321(19) . ?
C40 F13 1.31(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(19) . ?
C42 C43 1.488(6) . ?
C42 C44 1.375(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.417(17) . ?
C45 C52 1.404(18) . ?
C45 B1 1.638(15) . ?
C45 C46A 1.405(18) . ?
C45 C52A 1.387(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.40(2) . ?
C47 C48 1.488(6) . ?
C47 C49 1.38(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.36(2) . ?
C50 C51 1.489(6) . ?
C50 C52 1.39(2) . ?
C52 H52 0.9500 . ?
Pt1A S1A 2.260(7) . ?
Pt1A S2A 2.256(8) . ?
Pt1A C4A 2.159(19) . ?
Pt1A C5A 2.153(19) . ?
Pt1A C9A 2.20(2) . ?
Pt1A C10A 2.16(2) . ?
S1A C1A 1.700(17) . ?
S2A C2A 1.724(16) . ?
S3A C1A 1.700(17) . ?
S3A C3A 2.06(3) 2_665 ?
S3A C3A 1.695(19) . ?
S4A C2A 1.708(17) . ?
S4A C3A 1.703(16) . ?
C1A C2A 1.394(19) . ?
C3A C3A 0.82(4) 2_665 ?
C4A H4A 1.0000 . ?
C4A C5A 1.32(2) . ?
C4A C8A 1.526(18) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.553(19) . ?
C6A H6A 1.0000 . ?
C6A C7A 1.511(19) . ?
C6A C10A 1.541(18) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.53(2) . ?
C8A H8A 1.0000 . ?
C8A C9A 1.540(18) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.35(2) . ?
C10A H10A 1.0000 . ?
Pt1B S1B 2.255(9) . ?
Pt1B S2B 2.262(11) . ?
Pt1B C4B 2.15(2) . ?
Pt1B C5B 2.19(2) . ?
Pt1B C9B 2.17(2) . ?
Pt1B C10B 2.18(2) . ?
S1B C1B 1.707(18) . ?
S2B C2B 1.713(18) . ?
S3B C1B 1.703(18) . ?
S3B C3B 1.689(19) . ?
S4B C2B 1.714(18) . ?
S4B C3B 1.703(17) . ?
C1B C2B 1.39(2) . ?
C4B H4B 1.0000 . ?
C4B C5B 1.34(3) . ?
C4B C8B 1.525(19) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.536(19) . ?
C6B H6B 1.0000 . ?
C6B C7B 1.51(2) . ?
C6B C10B 1.533(19) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8B 1.54(2) . ?
C8B H8B 1.0000 . ?
C8B C9B 1.542(19) . ?
C9B H9B 1.0000 . ?
C9B C10B 1.35(3) . ?
C10B H10B 1.0000 . ?
F3 C51A 1.327(17) . ?
F4 C51A 1.336(17) . ?
F01P C51A 1.291(16) . ?
F02K C48A 1.290(17) . ?
F5 C48A 1.317(17) . ?
F0 C48A 1.326(17) . ?
C46A H46A 0.9500 . ?
C46A C47A 1.41(2) . ?
C47A C48A 1.494(16) . ?
C47A C49A 1.38(3) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.36(2) . ?
C50A C51A 1.485(16) . ?
C50A C52A 1.40(2) . ?
C52A H52A 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
S2 Pt1 S1 91.13(11) . . ?
C4 Pt1 S1 157.0(3) . . ?
C4 Pt1 S2 98.9(3) . . ?
C4 Pt1 C5 36.3(3) . . ?
C4 Pt1 C10 76.9(5) . . ?
C5 Pt1 S1 161.1(3) . . ?
C5 Pt1 S2 99.1(3) . . ?
C9 Pt1 S1 99.0(4) . . ?
C9 Pt1 S2 158.2(4) . . ?
C9 Pt1 C4 65.2(5) . . ?
C9 Pt1 C5 77.1(5) . . ?
C9 Pt1 C10 36.3(3) . . ?
C10 Pt1 S1 100.5(4) . . ?
C10 Pt1 S2 159.1(4) . . ?
C10 Pt1 C5 65.3(5) . . ?
C1 S1 Pt1 101.2(4) . . ?
C2 S2 Pt1 101.4(4) . . ?
C3 S3 C1 97.2(5) . . ?
C3 S4 C2 97.6(5) . . ?
S1 C1 S3 120.9(7) . . ?
C2 C1 S1 123.4(9) . . ?
C2 C1 S3 115.7(8) . . ?
S4 C2 S2 122.1(6) . . ?
C1 C2 S2 122.9(8) . . ?
C1 C2 S4 115.0(8) . . ?
S3 C3 S4 114.5(5) . . ?
C3 C3 S3 122.6(10) 2_557 . ?
C3 C3 S4 122.9(10) 2_557 . ?
Pt1 C4 H4 122.8 . . ?
C5 C4 Pt1 71.9(3) . . ?
C5 C4 H4 122.8 . . ?
C5 C4 C8 106.3(10) . . ?
C8 C4 Pt1 97.6(6) . . ?
C8 C4 H4 122.8 . . ?
Pt1 C5 H5 122.7 . . ?
C4 C5 Pt1 71.8(3) . . ?
C4 C5 H5 122.7 . . ?
C4 C5 C6 106.6(10) . . ?
C6 C5 Pt1 97.4(6) . . ?
C6 C5 H5 122.7 . . ?
C5 C6 H6 117.4 . . ?
C5 C6 C10 99.6(9) . . ?
C7 C6 C5 100.5(10) . . ?
C7 C6 H6 117.4 . . ?
C7 C6 C10 101.3(10) . . ?
C10 C6 H6 117.4 . . ?
C6 C7 H7A 113.1 . . ?
C6 C7 H7B 113.1 . . ?
C6 C7 C8 93.1(10) . . ?
H7A C7 H7B 110.5 . . ?
C8 C7 H7A 113.1 . . ?
C8 C7 H7B 113.1 . . ?
C4 C8 H8 117.2 . . ?
C7 C8 C4 100.7(10) . . ?
C7 C8 H8 117.2 . . ?
C7 C8 C9 102.0(10) . . ?
C9 C8 C4 99.5(9) . . ?
C9 C8 H8 117.2 . . ?
Pt1 C9 H9 122.9 . . ?
C8 C9 Pt1 97.6(6) . . ?
C8 C9 H9 122.9 . . ?
C10 C9 Pt1 71.9(3) . . ?
C10 C9 C8 105.9(11) . . ?
C10 C9 H9 122.9 . . ?
Pt1 C10 H10 122.6 . . ?
C6 C10 Pt1 97.4(6) . . ?
C6 C10 H10 122.6 . . ?
C9 C10 Pt1 71.8(3) . . ?
C9 C10 C6 107.0(11) . . ?
C9 C10 H10 122.6 . . ?
C54 C53 C60 115.0(12) . . ?
C54 C53 B2 120.8(11) . . ?
C60 C53 B2 124.2(12) . . ?
C53 C54 H54 119.1 . . ?
C53 C54 C55 121.9(12) . . ?
C55 C54 H54 119.1 . . ?
C54 C55 C56 117.4(12) . . ?
C57 C55 C54 120.3(12) . . ?
C57 C55 C56 122.3(12) . . ?
F00L C56 F024 105.9(11) . . ?
F00L C56 C55 112.2(10) . . ?
F023 C56 F00L 104.7(11) . . ?
F023 C56 F024 107.4(11) . . ?
F023 C56 C55 113.9(10) . . ?
F024 C56 C55 112.2(10) . . ?
C55 C57 H57 120.5 . . ?
C55 C57 C58 119.0(13) . . ?
C58 C57 H57 120.5 . . ?
C57 C58 C59 120.3(14) . . ?
C60 C58 C57 120.7(13) . . ?
C60 C58 C59 119.0(14) . . ?
F00R C59 F02P 103.1(12) . . ?
F00R C59 C58 112.3(10) . . ?
F01U C59 F00R 107.6(10) . . ?
F01U C59 F02P 102.3(12) . . ?
F01U C59 C58 113.7(10) . . ?
F02P C59 C58 116.7(12) . . ?
C53 C60 H60 118.4 . . ?
C58 C60 C53 123.2(14) . . ?
C58 C60 H60 118.4 . . ?
C53 B2 C69 112.2(11) . . ?
C53 B2 C77A 92.4(10) . . ?
C53 B2 C61 101.9(11) . . ?
C53 B2 C77 115.6(11) . . ?
C61A B2 C53 118.1(12) . . ?
C61A B2 C69 110.2(13) . . ?
C61A B2 C77A 115.3(12) . . ?
C69 B2 C77A 107.3(11) . . ?
C69A B2 C53 125.6(12) . . ?
C69A B2 C61 105.9(12) . . ?
C69A B2 C77 102.6(11) . . ?
C77 B2 C61 102.8(12) . . ?
F33 C64A F36 99.7(12) . . ?
F33 C64A F055 102.0(12) . . ?
F33 C64A C63A 108.1(15) . . ?
F36 C64A C63A 116.9(15) . . ?
F055 C64A F36 96.3(11) . . ?
F055 C64A C63A 129.4(17) . . ?
F043 C67A C66A 119.1(15) . . ?
F51 C67A F043 109.3(10) . . ?
F51 C67A F57 109.8(11) . . ?
F51 C67A C66A 110.0(13) . . ?
F57 C67A F043 105.9(10) . . ?
F57 C67A C66A 102.3(14) . . ?
C61A C68A H68A 120.0 . . ?
C61A C68A C66A 120.0 . . ?
C66A C68A H68A 120.0 . . ?
C68A C61A B2 125.0(11) . . ?
C68A C61A C62A 120.0 . . ?
C62A C61A B2 113.7(11) . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A C64A 114.5(11) . . ?
C62A C63A C65A 120.0 . . ?
C65A C63A C64A 125.1(11) . . ?
C63A C65A H65A 120.0 . . ?
C63A C65A C66A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C68A C66A C67A 117.6(11) . . ?
C65A C66A C67A 121.9(11) . . ?
C65A C66A C68A 120.0 . . ?
C76 C69 B2 114.3(11) . . ?
C76 C69 C70 120.0 . . ?
C70 C69 B2 122.3(11) . . ?
C69 C76 H76 120.0 . . ?
C74 C76 C69 120.0 . . ?
C74 C76 H76 120.0 . . ?
C76 C74 C73 120.0 . . ?
C76 C74 C75 116.7(12) . . ?
C73 C74 C75 123.3(12) . . ?
C74 C73 H73 120.0 . . ?
C71 C73 C74 120.0 . . ?
C71 C73 H73 120.0 . . ?
C73 C71 C70 120.0 . . ?
C73 C71 C72 120.2(11) . . ?
C70 C71 C72 119.7(11) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
F2 C72 F8 101.3(16) . . ?
F2 C72 C71 111.5(14) . . ?
F03L C72 F2 107.1(16) . . ?
F03L C72 F8 105.6(16) . . ?
F03L C72 C71 115.7(14) . . ?
F8 C72 C71 114.4(15) . . ?
F1 C75 F50 99.5(18) . . ?
F1 C75 C74 114.5(16) . . ?
F38 C75 F1 108.6(18) . . ?
F38 C75 F50 105.8(17) . . ?
F38 C75 C74 112.0(14) . . ?
F50 C75 C74 115.3(16) . . ?
C84A C77A B2 114.5(10) . . ?
C84A C77A C78A 120.0 . . ?
C78A C77A B2 125.3(10) . . ?
C77A C84A H84A 120.0 . . ?
C77A C84A C82A 120.0 . . ?
C82A C84A H84A 120.0 . . ?
C84A C82A C83A 124.5(12) . . ?
C81A C82A C84A 120.0 . . ?
C81A C82A C83A 115.5(12) . . ?
C82A C81A H81A 120.0 . . ?
C82A C81A C79A 120.0 . . ?
C79A C81A H81A 120.0 . . ?
C81A C79A C80A 121.3(14) . . ?
C78A C79A C81A 120.0 . . ?
C78A C79A C80A 118.6(15) . . ?
C77A C78A H78A 120.0 . . ?
C79A C78A C77A 120.0 . . ?
C79A C78A H78A 120.0 . . ?
F029 C80A F02Z 94(2) . . ?
F029 C80A F054 121(2) . . ?
F029 C80A C79A 108.7(19) . . ?
F02Z C80A C79A 116.3(19) . . ?
F054 C80A F02Z 103(2) . . ?
F054 C80A C79A 112.6(16) . . ?
F10 C83A F053 107.5(16) . . ?
F10 C83A C82A 114.5(14) . . ?
F22 C83A F10 115.0(16) . . ?
F22 C83A F053 97.4(16) . . ?
F22 C83A C82A 111.8(14) . . ?
F053 C83A C82A 108.9(16) . . ?
C62 C61 B2 127(2) . . ?
C62 C61 C68 115(2) . . ?
C68 C61 B2 117.2(19) . . ?
C61 C62 H62 118.9 . . ?
C61 C62 C63 122(2) . . ?
C63 C62 H62 118.9 . . ?
C62 C63 C64 117(2) . . ?
C65 C63 C62 119(2) . . ?
C65 C63 C64 124(2) . . ?
F00Z C64 F045 88.8(18) . . ?
F00Z C64 F59 94.4(19) . . ?
F00Z C64 C63 115(2) . . ?
F045 C64 C63 116.6(13) . . ?
F59 C64 F045 128(2) . . ?
F59 C64 C63 108.7(17) . . ?
C63 C65 H65 119.3 . . ?
C63 C65 C66 121(2) . . ?
C66 C65 H65 119.3 . . ?
C65 C66 C67 120(2) . . ?
C68 C66 C65 119.1(19) . . ?
C68 C66 C67 121(2) . . ?
F02C C67 F02D 106.7(13) . . ?
F02C C67 F015 107.7(16) . . ?
F02C C67 C66 112.5(15) . . ?
F02D C67 C66 114.7(15) . . ?
F015 C67 F02D 104.5(15) . . ?
F015 C67 C66 110.3(15) . . ?
C61 C68 H68 118.4 . . ?
C66 C68 C61 123(2) . . ?
C66 C68 H68 118.4 . . ?
C70A C69A B2 126.0(11) . . ?
C70A C69A C76A 120.0 . . ?
C76A C69A B2 114.0(11) . . ?
C69A C70A H70A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A H70A 120.0 . . ?
C70A C71A C73A 120.0 . . ?
C70A C71A C72A 120.1(13) . . ?
C73A C71A C72A 119.9(13) . . ?
C71A C73A H73A 120.0 . . ?
C74A C73A C71A 120.0 . . ?
C74A C73A H73A 120.0 . . ?
C73A C74A C75A 116.8(13) . . ?
C76A C74A C73A 120.0 . . ?
C76A C74A C75A 123.0(13) . . ?
C69A C76A H76A 120.0 . . ?
C74A C76A C69A 120.0 . . ?
C74A C76A H76A 120.0 . . ?
F01Y C72A F03R 103.7(16) . . ?
F01Y C72A C71A 109.0(16) . . ?
F03F C72A F01Y 109.5(18) . . ?
F03F C72A F03R 102.7(16) . . ?
F03F C72A C71A 115.2(16) . . ?
F03R C72A C71A 115.8(15) . . ?
F43 C75A C74A 109.4(17) . . ?
F43 C75A F17 96.6(18) . . ?
F63 C75A F43 108(2) . . ?
F63 C75A C74A 110.6(18) . . ?
F63 C75A F17 109(2) . . ?
C74A C75A F17 122(2) . . ?
C78 C77 B2 115.1(10) . . ?
C78 C77 C86 120.0 . . ?
C86 C77 B2 124.7(10) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 C81 120.0 . . ?
C78 C79 C80 121.6(11) . . ?
C81 C79 C80 117.1(11) . . ?
C79 C81 H81 120.0 . . ?
C79 C81 C82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 C83 120.4(11) . . ?
C86 C82 C81 120.0 . . ?
C86 C82 C83 119.3(11) . . ?
C77 C86 H86 120.0 . . ?
C82 C86 C77 120.0 . . ?
C82 C86 H86 120.0 . . ?
F04A C80 F041 118.0(11) . . ?
F04A C80 F84 112.0(10) . . ?
F04A C80 C79 110.4(14) . . ?
F041 C80 C79 88.9(14) . . ?
F84 C80 F041 117.2(11) . . ?
F84 C80 C79 107.2(16) . . ?
F02E C83 F03G 102.5(10) . . ?
F02E C83 C82 111.6(13) . . ?
F03G C83 C82 117.4(11) . . ?
F68 C83 F02E 103.6(10) . . ?
F68 C83 F03G 99.9(11) . . ?
F68 C83 C82 119.5(14) . . ?
C22 C21 C28 115.6(9) . . ?
C22 C21 B1 122.4(8) . . ?
C28 C21 B1 121.9(9) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.6(9) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C24 121.1(9) . . ?
C25 C23 C22 119.7(9) . . ?
C25 C23 C24 119.1(9) . . ?
F00N C24 F00W 103.8(10) . . ?
F00N C24 C23 114.9(8) . . ?
F00W C24 C23 113.3(9) . . ?
F01A C24 F00N 107.0(9) . . ?
F01A C24 F00W 103.5(11) . . ?
F01A C24 C23 113.3(8) . . ?
C23 C25 H25 119.8 . . ?
C26 C25 C23 120.3(10) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 121.4(9) . . ?
C25 C26 C28 119.3(8) . . ?
C28 C26 C27 119.3(9) . . ?
F00V C27 F01N 103.6(13) . . ?
F00V C27 C26 113.4(13) . . ?
F01N C27 C26 113.3(10) . . ?
F018 C27 F00V 109.9(14) . . ?
F018 C27 F01N 105.6(13) . . ?
F018 C27 C26 110.6(9) . . ?
F6 C27 C26 117.1(15) . . ?
F6 C27 F7 106(3) . . ?
F6 C27 F9 110(3) . . ?
F7 C27 C26 111.4(14) . . ?
F9 C27 C26 116(2) . . ?
F9 C27 F7 94(2) . . ?
C21 C28 H28 118.8 . . ?
C26 C28 C21 122.4(10) . . ?
C26 C28 H28 118.8 . . ?
C30 C29 C36 115.4(9) . . ?
C30 C29 B1 121.5(8) . . ?
C36 C29 B1 123.0(10) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 C29 123.1(9) . . ?
C31 C30 H30 118.5 . . ?
C30 C31 C32 120.8(9) . . ?
C30 C31 C33 120.6(9) . . ?
C33 C31 C32 118.6(9) . . ?
F00D C32 C31 112.5(7) . . ?
F00E C32 F00D 107.9(8) . . ?
F00E C32 F00F 105.0(8) . . ?
F00E C32 C31 112.1(8) . . ?
F00F C32 F00D 105.0(8) . . ?
F00F C32 C31 113.7(8) . . ?
C31 C33 H33 121.2 . . ?
C34 C33 C31 117.6(9) . . ?
C34 C33 H33 121.2 . . ?
C33 C34 C35 119.6(10) . . ?
C36 C34 C33 121.3(9) . . ?
C36 C34 C35 119.0(10) . . ?
F00K C35 F032 101.1(15) . . ?
F00K C35 C34 108.7(10) . . ?
F00X C35 F00K 109.4(15) . . ?
F00X C35 F032 113.9(17) . . ?
F00X C35 C34 112.3(14) . . ?
F032 C35 C34 110.7(9) . . ?
F14 C35 C34 118.4(13) . . ?
F14 C35 F15 87(3) . . ?
F15 C35 C34 112(3) . . ?
F16 C35 C34 127(2) . . ?
F16 C35 F14 111(2) . . ?
F16 C35 F15 90(4) . . ?
C29 C36 H36 119.0 . . ?
C34 C36 C29 122.0(11) . . ?
C34 C36 H36 119.0 . . ?
C38 C37 C44 115.7(10) . . ?
C38 C37 B1 121.1(11) . . ?
C44 C37 B1 123.1(10) . . ?
C37 C38 H38 118.3 . . ?
C39 C38 C37 123.4(12) . . ?
C39 C38 H38 118.3 . . ?
C38 C39 C40 119.3(11) . . ?
C41 C39 C38 119.3(11) . . ?
C41 C39 C40 121.1(11) . . ?
F01I C40 C39 111.7(13) . . ?
F02B C40 F01I 101.0(14) . . ?
F02B C40 F020 110.8(18) . . ?
F02B C40 C39 113.4(13) . . ?
F020 C40 F01I 110.6(19) . . ?
F020 C40 C39 109.1(15) . . ?
F11 C40 C39 118(2) . . ?
F12 C40 C39 109(2) . . ?
F12 C40 F11 101(3) . . ?
F13 C40 C39 117(3) . . ?
F13 C40 F11 102(3) . . ?
F13 C40 F12 109(3) . . ?
C39 C41 H41 120.5 . . ?
C39 C41 C42 119.0(11) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 C43 117.1(10) . . ?
C44 C42 C41 120.8(11) . . ?
C44 C42 C43 122.0(11) . . ?
F00H C43 F00Y 108.4(9) . . ?
F00H C43 F01J 103.4(10) . . ?
F00H C43 C42 112.2(9) . . ?
F00Y C43 F01J 103.9(9) . . ?
F00Y C43 C42 113.1(9) . . ?
F01J C43 C42 115.0(9) . . ?
C37 C44 H44 119.2 . . ?
C42 C44 C37 121.7(11) . . ?
C42 C44 H44 119.2 . . ?
C46 C45 B1 130.5(13) . . ?
C52 C45 C46 108.8(17) . . ?
C52 C45 B1 120.4(12) . . ?
C46A C45 B1 115.1(13) . . ?
C52A C45 B1 123.0(13) . . ?
C52A C45 C46A 121.8(16) . . ?
C45 C46 H46 117.1 . . ?
C47 C46 C45 125.8(17) . . ?
C47 C46 H46 117.1 . . ?
C46 C47 C48 119.8(17) . . ?
C49 C47 C46 119.8(14) . . ?
C49 C47 C48 120.3(17) . . ?
F02J C48 F02Y 102.4(17) . . ?
F02J C48 F028 108.7(16) . . ?
F02J C48 C47 113.2(14) . . ?
F02Y C48 C47 114.5(14) . . ?
F028 C48 F02Y 101.7(15) . . ?
F028 C48 C47 115.0(14) . . ?
C47 C49 H49 120.9 . . ?
C50 C49 C47 118.2(16) . . ?
C50 C49 H49 120.9 . . ?
C49 C50 C51 117.4(15) . . ?
C49 C50 C52 119.4(15) . . ?
C52 C50 C51 122.9(15) . . ?
F00I C51 F00J 108.2(16) . . ?
F00I C51 F01O 104.0(14) . . ?
F00I C51 C50 113.5(13) . . ?
F00J C51 C50 113.5(15) . . ?
F01O C51 F00J 104.0(14) . . ?
F01O C51 C50 112.7(13) . . ?
C45 C52 H52 116.2 . . ?
C50 C52 C45 128(2) . . ?
C50 C52 H52 116.2 . . ?
C21 B1 C29 111.2(9) . . ?
C37 B1 C21 104.7(8) . . ?
C37 B1 C29 112.2(8) . . ?
C37 B1 C45 113.2(9) . . ?
C45 B1 C21 111.2(8) . . ?
C45 B1 C29 104.6(8) . . ?
S2A Pt1A S1A 92.6(3) . . ?
C4A Pt1A S1A 156.9(7) . . ?
C4A Pt1A S2A 98.0(6) . . ?
C4A Pt1A C9A 65.4(7) . . ?
C4A Pt1A C10A 76.4(7) . . ?
C5A Pt1A S1A 159.4(7) . . ?
C5A Pt1A S2A 100.8(6) . . ?
C5A Pt1A C4A 35.8(7) . . ?
C5A Pt1A C9A 76.6(7) . . ?
C5A Pt1A C10A 64.5(7) . . ?
C9A Pt1A S1A 97.4(5) . . ?
C9A Pt1A S2A 155.5(6) . . ?
C10A Pt1A S1A 99.0(5) . . ?
C10A Pt1A S2A 161.9(6) . . ?
C10A Pt1A C9A 36.1(7) . . ?
C1A S1A Pt1A 101.1(6) . . ?
C2A S2A Pt1A 99.7(7) . . ?
C1A S3A C3A 119.4(9) . 2_665 ?
C3A S3A C1A 97.2(9) . . ?
C3A S3A C3A 22.6(11) . 2_665 ?
C3A S4A C2A 97.7(9) . . ?
S3A C1A S1A 121.5(11) . . ?
C2A C1A S1A 122.2(13) . . ?
C2A C1A S3A 116.2(13) . . ?
S4A C2A S2A 120.8(10) . . ?
C1A C2A S2A 123.7(14) . . ?
C1A C2A S4A 114.4(13) . . ?
S3A C3A S3A 157.4(11) . 2_665 ?
S3A C3A S4A 114.3(11) . . ?
S4A C3A S3A 88.1(9) . 2_665 ?
C3A C3A S3A 53(2) 2_665 2_665 ?
C3A C3A S3A 105(3) 2_665 . ?
C3A C3A S4A 140(3) 2_665 . ?
Pt1A C4A H4A 122.5 . . ?
C5A C4A Pt1A 71.9(11) . . ?
C5A C4A H4A 122.5 . . ?
C5A C4A C8A 107.2(16) . . ?
C8A C4A Pt1A 98.0(12) . . ?
C8A C4A H4A 122.5 . . ?
Pt1A C5A H5A 122.4 . . ?
C4A C5A Pt1A 72.4(12) . . ?
C4A C5A H5A 122.4 . . ?
C4A C5A C6A 105.8(16) . . ?
C6A C5A Pt1A 99.7(11) . . ?
C6A C5A H5A 122.4 . . ?
C5A C6A H6A 117.4 . . ?
C7A C6A C5A 101.9(15) . . ?
C7A C6A H6A 117.4 . . ?
C7A C6A C10A 103.4(16) . . ?
C10A C6A C5A 96.1(14) . . ?
C10A C6A H6A 117.4 . . ?
C6A C7A H7AA 113.2 . . ?
C6A C7A H7AB 113.2 . . ?
C6A C7A C8A 92.5(14) . . ?
H7AA C7A H7AB 110.6 . . ?
C8A C7A H7AA 113.2 . . ?
C8A C7A H7AB 113.2 . . ?
C4A C8A C7A 101.1(16) . . ?
C4A C8A H8A 117.1 . . ?
C4A C8A C9A 100.3(15) . . ?
C7A C8A H8A 117.1 . . ?
C7A C8A C9A 101.4(15) . . ?
C9A C8A H8A 117.1 . . ?
Pt1A C9A H9A 123.5 . . ?
C8A C9A Pt1A 96.0(12) . . ?
C8A C9A H9A 123.5 . . ?
C10A C9A Pt1A 70.5(11) . . ?
C10A C9A C8A 106.0(15) . . ?
C10A C9A H9A 123.5 . . ?
Pt1A C10A H10A 122.2 . . ?
C6A C10A Pt1A 99.7(12) . . ?
C6A C10A H10A 122.2 . . ?
C9A C10A Pt1A 73.4(11) . . ?
C9A C10A C6A 105.8(15) . . ?
C9A C10A H10A 122.2 . . ?
S1B Pt1B S2B 92.0(4) . . ?
C4B Pt1B S1B 165.0(9) . . ?
C4B Pt1B S2B 97.4(7) . . ?
C4B Pt1B C5B 36.0(8) . . ?
C4B Pt1B C9B 66.5(8) . . ?
C4B Pt1B C10B 76.8(8) . . ?
C5B Pt1B S1B 152.9(9) . . ?
C5B Pt1B S2B 99.6(7) . . ?
C9B Pt1B S1B 100.9(7) . . ?
C9B Pt1B S2B 157.0(9) . . ?
C9B Pt1B C5B 77.2(8) . . ?
C9B Pt1B C10B 36.3(8) . . ?
C10B Pt1B S1B 98.1(6) . . ?
C10B Pt1B S2B 159.7(8) . . ?
C10B Pt1B C5B 64.2(8) . . ?
C1B S1B Pt1B 100.8(7) . . ?
C2B S2B Pt1B 100.4(8) . . ?
C3B S3B C1B 98.3(10) . . ?
C3B S4B C2B 97.4(11) . . ?
S3B C1B S1B 121.9(12) . . ?
C2B C1B S1B 123.2(14) . . ?
C2B C1B S3B 114.9(14) . . ?
S2B C2B S4B 120.9(12) . . ?
C1B C2B S2B 122.4(16) . . ?
C1B C2B S4B 115.0(14) . . ?
S3B C3B S4B 113.5(13) . . ?
Pt1B C4B H4B 122.4 . . ?
C5B C4B Pt1B 73.9(12) . . ?
C5B C4B H4B 122.4 . . ?
C5B C4B C8B 107.2(17) . . ?
C8B C4B Pt1B 96.6(13) . . ?
C8B C4B H4B 122.4 . . ?
Pt1B C5B H5B 123.3 . . ?
C4B C5B Pt1B 70.2(12) . . ?
C4B C5B H5B 123.3 . . ?
C4B C5B C6B 105.1(17) . . ?
C6B C5B Pt1B 98.4(12) . . ?
C6B C5B H5B 123.3 . . ?
C5B C6B H6B 116.5 . . ?
C7B C6B C5B 102.5(17) . . ?
C7B C6B H6B 116.5 . . ?
C7B C6B C10B 103.6(17) . . ?
C10B C6B C5B 98.5(16) . . ?
C10B C6B H6B 116.5 . . ?
C6B C7B H7BA 113.3 . . ?
C6B C7B H7BB 113.3 . . ?
C6B C7B C8B 91.8(15) . . ?
H7BA C7B H7BB 110.7 . . ?
C8B C7B H7BA 113.3 . . ?
C8B C7B H7BB 113.3 . . ?
C4B C8B C7B 100.7(18) . . ?
C4B C8B H8B 117.0 . . ?
C4B C8B C9B 100.9(16) . . ?
C7B C8B H8B 117.0 . . ?
C7B C8B C9B 101.3(17) . . ?
C9B C8B H8B 117.0 . . ?
Pt1B C9B H9B 123.3 . . ?
C8B C9B Pt1B 95.4(13) . . ?
C8B C9B H9B 123.3 . . ?
C10B C9B Pt1B 72.5(12) . . ?
C10B C9B C8B 105.9(17) . . ?
C10B C9B H9B 123.3 . . ?
Pt1B C10B H10B 122.8 . . ?
C6B C10B Pt1B 98.9(13) . . ?
C6B C10B H10B 122.8 . . ?
C9B C10B Pt1B 71.2(12) . . ?
C9B C10B C6B 105.6(17) . . ?
C9B C10B H10B 122.8 . . ?
C45 C46A H46A 121.1 . . ?
C45 C46A C47A 117.7(17) . . ?
C47A C46A H46A 121.1 . . ?
C46A C47A C48A 116.2(18) . . ?
C49A C47A C46A 119.4(15) . . ?
C49A C47A C48A 123.9(18) . . ?
F02K C48A F5 110.0(18) . . ?
F02K C48A F0 107.0(16) . . ?
F02K C48A C47A 110.5(17) . . ?
F5 C48A F0 103.6(17) . . ?
F5 C48A C47A 110.6(16) . . ?
F0 C48A C47A 115.0(16) . . ?
C47A C49A H49A 118.7 . . ?
C50A C49A C47A 122.6(17) . . ?
C50A C49A H49A 118.7 . . ?
C49A C50A C51A 125.2(17) . . ?
C49A C50A C52A 119.4(16) . . ?
C52A C50A C51A 115.2(15) . . ?
F3 C51A F4 102.3(17) . . ?
F3 C51A C50A 112.5(17) . . ?
F4 C51A C50A 114.3(18) . . ?
F01P C51A F3 106(2) . . ?
F01P C51A F4 106.5(17) . . ?
F01P C51A C50A 114.1(17) . . ?
C45 C52A C50A 119(2) . . ?
C45 C52A H52A 120.7 . . ?
C50A C52A H52A 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S1 C1 S3 179.5(7) . . . . ?
Pt1 S1 C1 C2 -1.8(12) . . . . ?
Pt1 S2 C2 S4 180.0(5) . . . . ?
Pt1 S2 C2 C1 0.2(10) . . . . ?
Pt1 C4 C5 C6 92.5(6) . . . . ?
Pt1 C4 C8 C7 -107.4(9) . . . . ?
Pt1 C4 C8 C9 -3.1(10) . . . . ?
Pt1 C5 C6 C7 107.8(8) . . . . ?
Pt1 C5 C6 C10 4.3(10) . . . . ?
Pt1 C9 C10 C6 -92.4(6) . . . . ?
S1 C1 C2 S2 1.2(16) . . . . ?
S1 C1 C2 S4 -178.6(7) . . . . ?
S3 C1 C2 S2 179.9(6) . . . . ?
S3 C1 C2 S4 0.1(13) . . . . ?
C1 S3 C3 S4 0.6(7) . . . . ?
C1 S3 C3 C3 -179.8(11) . . . 2_557 ?
C2 S4 C3 S3 -0.6(7) . . . . ?
C2 S4 C3 C3 179.9(11) . . . 2_557 ?
C3 S3 C1 S1 178.3(8) . . . . ?
C3 S3 C1 C2 -0.5(11) . . . . ?
C3 S4 C2 S2 -179.5(6) . . . . ?
C3 S4 C2 C1 0.3(9) . . . . ?
C4 C5 C6 C7 34.6(9) . . . . ?
C4 C5 C6 C10 -68.9(9) . . . . ?
C4 C8 C9 Pt1 3.1(10) . . . . ?
C4 C8 C9 C10 -70.1(9) . . . . ?
C5 C4 C8 C7 -34.1(10) . . . . ?
C5 C4 C8 C9 70.2(9) . . . . ?
C5 C6 C7 C8 -51.9(11) . . . . ?
C5 C6 C10 Pt1 -4.3(10) . . . . ?
C5 C6 C10 C9 68.9(9) . . . . ?
C6 C7 C8 C4 51.8(11) . . . . ?
C6 C7 C8 C9 -50.4(11) . . . . ?
C7 C6 C10 Pt1 -107.1(9) . . . . ?
C7 C6 C10 C9 -33.9(9) . . . . ?
C7 C8 C9 Pt1 106.4(9) . . . . ?
C7 C8 C9 C10 33.1(10) . . . . ?
C8 C4 C5 Pt1 -92.8(6) . . . . ?
C8 C4 C5 C6 -0.3(8) . . . . ?
C8 C9 C10 Pt1 92.9(6) . . . . ?
C8 C9 C10 C6 0.5(8) . . . . ?
C10 C6 C7 C8 50.3(11) . . . . ?
C53 C54 C55 C56 -179.6(10) . . . . ?
C53 C54 C55 C57 2.7(19) . . . . ?
C53 B2 C61A C68A -133.1(12) . . . . ?
C53 B2 C61A C62A 60.1(15) . . . . ?
C53 B2 C69 C76 161.2(10) . . . . ?
C53 B2 C69 C70 -39.6(16) . . . . ?
C53 B2 C77A C84A 81.4(11) . . . . ?
C53 B2 C77A C78A -103.7(12) . . . . ?
C53 B2 C61 C62 -91(2) . . . . ?
C53 B2 C61 C68 79.9(19) . . . . ?
C53 B2 C69A C70A -137.7(13) . . . . ?
C53 B2 C69A C76A 44.4(18) . . . . ?
C53 B2 C77 C78 -36.8(14) . . . . ?
C53 B2 C77 C86 148.3(10) . . . . ?
C54 C53 C60 C58 0.4(17) . . . . ?
C54 C53 B2 C61A 14.7(18) . . . . ?
C54 C53 B2 C69 144.5(12) . . . . ?
C54 C53 B2 C77A -105.7(11) . . . . ?
C54 C53 B2 C61 79.0(14) . . . . ?
C54 C53 B2 C69A -161.3(13) . . . . ?
C54 C53 B2 C77 -31.6(16) . . . . ?
C54 C55 C56 F00L -72.9(14) . . . . ?
C54 C55 C56 F023 45.8(16) . . . . ?
C54 C55 C56 F024 168.1(11) . . . . ?
C54 C55 C57 C58 -1(2) . . . . ?
C55 C57 C58 C59 179.5(11) . . . . ?
C55 C57 C58 C60 -1(2) . . . . ?
C56 C55 C57 C58 -178.4(11) . . . . ?
C57 C55 C56 F00L 104.8(14) . . . . ?
C57 C55 C56 F023 -136.5(13) . . . . ?
C57 C55 C56 F024 -14.2(17) . . . . ?
C57 C58 C59 F00R -54.6(17) . . . . ?
C57 C58 C59 F01U 67.9(17) . . . . ?
C57 C58 C59 F02P -173.3(12) . . . . ?
C57 C58 C60 C53 1(2) . . . . ?
C59 C58 C60 C53 -179.3(10) . . . . ?
C60 C53 C54 C55 -2.4(16) . . . . ?
C60 C53 B2 C61A -164.1(12) . . . . ?
C60 C53 B2 C69 -34.3(17) . . . . ?
C60 C53 B2 C77A 75.5(13) . . . . ?
C60 C53 B2 C61 -99.8(14) . . . . ?
C60 C53 B2 C69A 20(2) . . . . ?
C60 C53 B2 C77 149.6(11) . . . . ?
C60 C58 C59 F00R 126.1(14) . . . . ?
C60 C58 C59 F01U -111.4(15) . . . . ?
C60 C58 C59 F02P 7.4(17) . . . . ?
B2 C53 C54 C55 178.6(11) . . . . ?
B2 C53 C60 C58 179.3(12) . . . . ?
B2 C61A C62A C63A 167.5(14) . . . . ?
B2 C69 C76 C74 159.7(14) . . . . ?
B2 C69 C70 C71 -158.0(15) . . . . ?
B2 C77A C84A C82A 175.1(13) . . . . ?
B2 C77A C78A C79A -174.6(14) . . . . ?
B2 C61 C62 C63 174(2) . . . . ?
B2 C61 C68 C66 -175(2) . . . . ?
B2 C69A C70A C71A -177.8(17) . . . . ?
B2 C69A C76A C74A 178.0(15) . . . . ?
B2 C77 C78 C79 -175.1(12) . . . . ?
B2 C77 C86 C82 174.6(13) . . . . ?
F33 C64A C63A C62A -170.3(12) . . . . ?
F33 C64A C63A C65A 17.3(18) . . . . ?
F36 C64A C63A C62A 78.2(16) . . . . ?
F36 C64A C63A C65A -94.2(17) . . . . ?
F043 C67A C66A C68A 79.8(15) . . . . ?
F043 C67A C66A C65A -91.8(15) . . . . ?
F51 C67A C66A C68A -47.3(15) . . . . ?
F51 C67A C66A C65A 141.1(12) . . . . ?
F055 C64A C63A C62A -46.9(19) . . . . ?
F055 C64A C63A C65A 140.7(14) . . . . ?
F57 C67A C66A C68A -164.0(11) . . . . ?
F57 C67A C66A C65A 24.4(15) . . . . ?
C64A C63A C65A C66A 172.0(17) . . . . ?
C68A C61A C62A C63A 0.0 . . . . ?
C61A B2 C69 C76 -65.0(14) . . . . ?
C61A B2 C69 C70 94.2(14) . . . . ?
C61A B2 C77A C84A -41.3(16) . . . . ?
C61A B2 C77A C78A 133.5(13) . . . . ?
C61A C68A C66A C67A -171.7(15) . . . . ?
C61A C68A C66A C65A 0.0 . . . . ?
C61A C62A C63A C64A -172.8(15) . . . . ?
C61A C62A C63A C65A 0.0 . . . . ?
C62A C63A C65A C66A 0.0 . . . . ?
C63A C65A C66A C67A 171.4(16) . . . . ?
C63A C65A C66A C68A 0.0 . . . . ?
C66A C68A C61A B2 -166.0(16) . . . . ?
C66A C68A C61A C62A 0.0 . . . . ?
C69 B2 C61A C68A 96.2(14) . . . . ?
C69 B2 C61A C62A -70.6(14) . . . . ?
C69 B2 C77A C84A -164.4(10) . . . . ?
C69 B2 C77A C78A 10.4(16) . . . . ?
C69 C76 C74 C73 0.0 . . . . ?
C69 C76 C74 C75 -178.8(17) . . . . ?
C76 C69 C70 C71 0.0 . . . . ?
C76 C74 C73 C71 0.0 . . . . ?
C76 C74 C75 F1 59(2) . . . . ?
C76 C74 C75 F38 -176.3(15) . . . . ?
C76 C74 C75 F50 -55(2) . . . . ?
C74 C73 C71 C70 0.0 . . . . ?
C74 C73 C71 C72 -176.9(16) . . . . ?
C73 C74 C75 F1 -119.3(19) . . . . ?
C73 C74 C75 F38 5(2) . . . . ?
C73 C74 C75 F50 126.1(16) . . . . ?
C73 C71 C70 C69 0.0 . . . . ?
C73 C71 C72 F2 -123.6(15) . . . . ?
C73 C71 C72 F03L -1(2) . . . . ?
C73 C71 C72 F8 122.2(15) . . . . ?
C70 C69 C76 C74 0.0 . . . . ?
C70 C71 C72 F2 59.5(19) . . . . ?
C70 C71 C72 F03L -177.8(15) . . . . ?
C70 C71 C72 F8 -55(2) . . . . ?
C72 C71 C70 C69 176.9(16) . . . . ?
C75 C74 C73 C71 178.7(18) . . . . ?
C77A B2 C61A C68A -25.4(18) . . . . ?
C77A B2 C61A C62A 167.8(10) . . . . ?
C77A B2 C69 C76 61.2(13) . . . . ?
C77A B2 C69 C70 -139.6(11) . . . . ?
C77A C84A C82A C81A 0.0 . . . . ?
C77A C84A C82A C83A -179.8(17) . . . . ?
C84A C77A C78A C79A 0.0 . . . . ?
C84A C82A C81A C79A 0.0 . . . . ?
C84A C82A C83A F10 -155.1(15) . . . . ?
C84A C82A C83A F22 72(2) . . . . ?
C84A C82A C83A F053 -34.7(19) . . . . ?
C82A C81A C79A C78A 0.0 . . . . ?
C82A C81A C79A C80A 175.7(18) . . . . ?
C81A C82A C83A F10 25(2) . . . . ?
C81A C82A C83A F22 -108.0(16) . . . . ?
C81A C82A C83A F053 145.5(13) . . . . ?
C81A C79A C78A C77A 0.0 . . . . ?
C81A C79A C80A F029 91(2) . . . . ?
C81A C79A C80A F02Z -164.6(17) . . . . ?
C81A C79A C80A F054 -46(3) . . . . ?
C78A C77A C84A C82A 0.0 . . . . ?
C78A C79A C80A F029 -93(2) . . . . ?
C78A C79A C80A F02Z 11(2) . . . . ?
C78A C79A C80A F054 129.6(19) . . . . ?
C80A C79A C78A C77A -175.9(17) . . . . ?
C83A C82A C81A C79A 179.8(16) . . . . ?
C61 B2 C69A C70A -19.9(18) . . . . ?
C61 B2 C69A C76A 162.1(12) . . . . ?
C61 B2 C77 C78 -146.9(11) . . . . ?
C61 B2 C77 C86 38.3(15) . . . . ?
C61 C62 C63 C64 -178(2) . . . . ?
C61 C62 C63 C65 0(4) . . . . ?
C62 C61 C68 C66 -3(3) . . . . ?
C62 C63 C64 F00Z -55(3) . . . . ?
C62 C63 C64 F045 47(3) . . . . ?
C62 C63 C64 F59 -159(2) . . . . ?
C62 C63 C65 C66 -3(4) . . . . ?
C63 C65 C66 C67 -179(2) . . . . ?
C63 C65 C66 C68 3(4) . . . . ?
C64 C63 C65 C66 175(2) . . . . ?
C65 C63 C64 F00Z 127(3) . . . . ?
C65 C63 C64 F045 -131(3) . . . . ?
C65 C63 C64 F59 23(3) . . . . ?
C65 C66 C67 F02C -87(2) . . . . ?
C65 C66 C67 F02D 36(3) . . . . ?
C65 C66 C67 F015 153(2) . . . . ?
C65 C66 C68 C61 0(4) . . . . ?
C67 C66 C68 C61 -177.2(19) . . . . ?
C68 C61 C62 C63 3(4) . . . . ?
C68 C66 C67 F02C 91(2) . . . . ?
C68 C66 C67 F02D -147(2) . . . . ?
C68 C66 C67 F015 -29(3) . . . . ?
C69A B2 C61 C62 136(2) . . . . ?
C69A B2 C61 C68 -53(2) . . . . ?
C69A B2 C77 C78 103.3(11) . . . . ?
C69A B2 C77 C86 -71.5(13) . . . . ?
C69A C70A C71A C73A 0.0 . . . . ?
C69A C70A C71A C72A 179.0(17) . . . . ?
C70A C69A C76A C74A 0.0 . . . . ?
C70A C71A C73A C74A 0.0 . . . . ?
C70A C71A C72A F01Y -48(2) . . . . ?
C70A C71A C72A F03F 76(2) . . . . ?
C70A C71A C72A F03R -164.1(15) . . . . ?
C71A C73A C74A C76A 0.0 . . . . ?
C71A C73A C74A C75A 176(2) . . . . ?
C73A C71A C72A F01Y 131.4(16) . . . . ?
C73A C71A C72A F03F -105.0(17) . . . . ?
C73A C71A C72A F03R 15(2) . . . . ?
C73A C74A C76A C69A 0.0 . . . . ?
C73A C74A C75A F43 171.1(17) . . . . ?
C73A C74A C75A F63 52(3) . . . . ?
C73A C74A C75A F17 -77(2) . . . . ?
C76A C69A C70A C71A 0.0 . . . . ?
C76A C74A C75A F43 -13(3) . . . . ?
C76A C74A C75A F63 -131.5(18) . . . . ?
C76A C74A C75A F17 99(2) . . . . ?
C72A C71A C73A C74A -179.0(17) . . . . ?
C75A C74A C76A C69A -176(2) . . . . ?
C77 B2 C61 C62 29(2) . . . . ?
C77 B2 C61 C68 -160.0(17) . . . . ?
C77 B2 C69A C70A 87.5(14) . . . . ?
C77 B2 C69A C76A -90.4(12) . . . . ?
C77 C78 C79 C81 0.0 . . . . ?
C77 C78 C79 C80 -166.3(15) . . . . ?
C78 C77 C86 C82 0.0 . . . . ?
C78 C79 C81 C82 0.0 . . . . ?
C78 C79 C80 F04A -151.8(11) . . . . ?
C78 C79 C80 F041 88.7(12) . . . . ?
C78 C79 C80 F84 -29.5(15) . . . . ?
C79 C81 C82 C86 0.0 . . . . ?
C79 C81 C82 C83 173.0(13) . . . . ?
C81 C79 C80 F04A 41.5(14) . . . . ?
C81 C79 C80 F041 -78.1(11) . . . . ?
C81 C79 C80 F84 163.8(11) . . . . ?
C81 C82 C86 C77 0.0 . . . . ?
C81 C82 C83 F02E 41.1(15) . . . . ?
C81 C82 C83 F03G -76.9(15) . . . . ?
C81 C82 C83 F68 162.1(12) . . . . ?
C86 C77 C78 C79 0.0 . . . . ?
C86 C82 C83 F02E -145.9(11) . . . . ?
C86 C82 C83 F03G 96.2(14) . . . . ?
C86 C82 C83 F68 -24.8(15) . . . . ?
C80 C79 C81 C82 166.9(14) . . . . ?
C83 C82 C86 C77 -173.1(13) . . . . ?
C21 C22 C23 C24 -178.0(10) . . . . ?
C21 C22 C23 C25 -0.8(18) . . . . ?
C22 C21 C28 C26 3.0(15) . . . . ?
C22 C21 B1 C29 -34.0(13) . . . . ?
C22 C21 B1 C37 87.3(11) . . . . ?
C22 C21 B1 C45 -150.1(9) . . . . ?
C22 C23 C24 F00N -7.6(16) . . . . ?
C22 C23 C24 F00W 111.5(13) . . . . ?
C22 C23 C24 F01A -131.0(13) . . . . ?
C22 C23 C25 C26 2.4(19) . . . . ?
C23 C25 C26 C27 178.4(11) . . . . ?
C23 C25 C26 C28 -1.2(19) . . . . ?
C24 C23 C25 C26 179.6(11) . . . . ?
C25 C23 C24 F00N 175.2(12) . . . . ?
C25 C23 C24 F00W -65.7(14) . . . . ?
C25 C23 C24 F01A 51.8(16) . . . . ?
C25 C26 C27 F00V -2.4(19) . . . . ?
C25 C26 C27 F01N -120.1(17) . . . . ?
C25 C26 C27 F018 122(2) . . . . ?
C25 C26 C27 F6 -169(4) . . . . ?
C25 C26 C27 F7 68(3) . . . . ?
C25 C26 C27 F9 -37(3) . . . . ?
C25 C26 C28 C21 -1.6(17) . . . . ?
C27 C26 C28 C21 178.8(9) . . . . ?
C28 C21 C22 C23 -1.8(16) . . . . ?
C28 C21 B1 C29 149.4(9) . . . . ?
C28 C21 B1 C37 -89.3(11) . . . . ?
C28 C21 B1 C45 33.3(12) . . . . ?
C28 C26 C27 F00V 177.2(15) . . . . ?
C28 C26 C27 F01N 59.5(18) . . . . ?
C28 C26 C27 F018 -59(2) . . . . ?
C28 C26 C27 F6 11(4) . . . . ?
C28 C26 C27 F7 -112(3) . . . . ?
C28 C26 C27 F9 142(3) . . . . ?
C29 C30 C31 C32 -178.3(9) . . . . ?
C29 C30 C31 C33 -0.9(17) . . . . ?
C30 C29 C36 C34 1.0(16) . . . . ?
C30 C29 B1 C21 -36.9(13) . . . . ?
C30 C29 B1 C37 -153.7(10) . . . . ?
C30 C29 B1 C45 83.2(11) . . . . ?
C30 C31 C32 F00D -16.0(13) . . . . ?
C30 C31 C32 F00E 105.8(11) . . . . ?
C30 C31 C32 F00F -135.3(10) . . . . ?
C30 C31 C33 C34 3.6(17) . . . . ?
C31 C33 C34 C35 179.5(10) . . . . ?
C31 C33 C34 C36 -3.9(18) . . . . ?
C32 C31 C33 C34 -179.0(10) . . . . ?
C33 C31 C32 F00D 166.6(10) . . . . ?
C33 C31 C32 F00E -71.6(12) . . . . ?
C33 C31 C32 F00F 47.3(13) . . . . ?
C33 C34 C35 F00K -19(2) . . . . ?
C33 C34 C35 F00X -140.5(14) . . . . ?
C33 C34 C35 F032 91.0(19) . . . . ?
C33 C34 C35 F14 146(3) . . . . ?
C33 C34 C35 F15 -115(3) . . . . ?
C33 C34 C35 F16 -8(4) . . . . ?
C33 C34 C36 C29 1.6(18) . . . . ?
C35 C34 C36 C29 178.3(10) . . . . ?
C36 C29 C30 C31 -1.4(15) . . . . ?
C36 C29 B1 C21 147.8(10) . . . . ?
C36 C29 B1 C37 31.0(14) . . . . ?
C36 C29 B1 C45 -92.1(11) . . . . ?
C36 C34 C35 F00K 164.0(16) . . . . ?
C36 C34 C35 F00X 42.9(16) . . . . ?
C36 C34 C35 F032 -85.7(18) . . . . ?
C36 C34 C35 F14 -30(3) . . . . ?
C36 C34 C35 F15 68(3) . . . . ?
C36 C34 C35 F16 175(4) . . . . ?
C37 C38 C39 C40 176.5(11) . . . . ?
C37 C38 C39 C41 2(2) . . . . ?
C38 C37 C44 C42 -1.6(17) . . . . ?
C38 C37 B1 C21 -85.9(11) . . . . ?
C38 C37 B1 C29 34.7(14) . . . . ?
C38 C37 B1 C45 152.8(10) . . . . ?
C38 C39 C40 F01I 39.7(19) . . . . ?
C38 C39 C40 F02B 153(2) . . . . ?
C38 C39 C40 F020 -83(3) . . . . ?
C38 C39 C40 F11 -50(3) . . . . ?
C38 C39 C40 F12 -164(4) . . . . ?
C38 C39 C40 F13 72(4) . . . . ?
C38 C39 C41 C42 -3(2) . . . . ?
C39 C41 C42 C43 -179.3(12) . . . . ?
C39 C41 C42 C44 2(2) . . . . ?
C40 C39 C41 C42 -177.2(12) . . . . ?
C41 C39 C40 F01I -146.4(17) . . . . ?
C41 C39 C40 F02B -33(3) . . . . ?
C41 C39 C40 F020 91(3) . . . . ?
C41 C39 C40 F11 124(3) . . . . ?
C41 C39 C40 F12 10(4) . . . . ?
C41 C39 C40 F13 -114(4) . . . . ?
C41 C42 C43 F00H 172.1(12) . . . . ?
C41 C42 C43 F00Y -65.0(15) . . . . ?
C41 C42 C43 F01J 54.2(14) . . . . ?
C41 C42 C44 C37 0.7(19) . . . . ?
C43 C42 C44 C37 -178.1(10) . . . . ?
C44 C37 C38 C39 0.0(17) . . . . ?
C44 C37 B1 C21 91.1(12) . . . . ?
C44 C37 B1 C29 -148.2(10) . . . . ?
C44 C37 B1 C45 -30.1(14) . . . . ?
C44 C42 C43 F00H -9.0(16) . . . . ?
C44 C42 C43 F00Y 113.9(13) . . . . ?
C44 C42 C43 F01J -126.9(12) . . . . ?
C45 C46 C47 C48 -176(3) . . . . ?
C45 C46 C47 C49 5(5) . . . . ?
C45 C46A C47A C48A -174(3) . . . . ?
C45 C46A C47A C49A -1(5) . . . . ?
C46 C45 C52 C50 -2(12) . . . . ?
C46 C45 B1 C21 -153(3) . . . . ?
C46 C45 B1 C29 87(3) . . . . ?
C46 C45 B1 C37 -36(3) . . . . ?
C46 C47 C48 F02J 103(3) . . . . ?
C46 C47 C48 F02Y -140(3) . . . . ?
C46 C47 C48 F028 -23(3) . . . . ?
C46 C47 C49 C50 -2(4) . . . . ?
C47 C49 C50 C51 -178(2) . . . . ?
C47 C49 C50 C52 -3(7) . . . . ?
C48 C47 C49 C50 -180(3) . . . . ?
C49 C47 C48 F02J -79(3) . . . . ?
C49 C47 C48 F02Y 38(3) . . . . ?
C49 C47 C48 F028 155(2) . . . . ?
C49 C50 C51 F00I -148(2) . . . . ?
C49 C50 C51 F00J 88(3) . . . . ?
C49 C50 C51 F01O -30(3) . . . . ?
C49 C50 C52 C45 6(13) . . . . ?
C51 C50 C52 C45 180(7) . . . . ?
C52 C45 C46 C47 -3(7) . . . . ?
C52 C45 B1 C21 34(6) . . . . ?
C52 C45 B1 C29 -86(6) . . . . ?
C52 C45 B1 C37 152(6) . . . . ?
C52 C50 C51 F00I 38(7) . . . . ?
C52 C50 C51 F00J -86(6) . . . . ?
C52 C50 C51 F01O 156(6) . . . . ?
B1 C21 C22 C23 -178.5(10) . . . . ?
B1 C21 C28 C26 179.8(10) . . . . ?
B1 C29 C30 C31 -177.0(10) . . . . ?
B1 C29 C36 C34 176.6(10) . . . . ?
B1 C37 C38 C39 177.3(11) . . . . ?
B1 C37 C44 C42 -178.8(11) . . . . ?
B1 C45 C46 C47 -177(2) . . . . ?
B1 C45 C52 C50 172(7) . . . . ?
B1 C45 C46A C47A -179(2) . . . . ?
B1 C45 C52A C50A -177(6) . . . . ?
Pt1A S1A C1A S3A -179.5(17) . . . . ?
Pt1A S1A C1A C2A 4(3) . . . . ?
Pt1A S2A C2A S4A 176.3(18) . . . . ?
Pt1A S2A C2A C1A 9(3) . . . . ?
Pt1A C4A C5A C6A 95.4(13) . . . . ?
Pt1A C4A C8A C7A -109.2(14) . . . . ?
Pt1A C4A C8A C9A -5.3(15) . . . . ?
Pt1A C5A C6A C7A 106.5(14) . . . . ?
Pt1A C5A C6A C10A 1.4(15) . . . . ?
Pt1A C9A C10A C6A -95.6(14) . . . . ?
S1A C1A C2A S2A -10(4) . . . . ?
S1A C1A C2A S4A -178.1(18) . . . . ?
S3A C1A C2A S2A 173.9(18) . . . . ?
S3A C1A C2A S4A 6(3) . . . . ?
C1A S3A C3A S3A -169(6) . . . 2_665 ?
C1A S3A C3A S4A 3(3) . . . . ?
C1A S3A C3A C3A -169(6) . . . 2_665 ?
C2A S4A C3A S3A 176.4(15) . . . 2_665 ?
C2A S4A C3A S3A 0(3) . . . . ?
C2A S4A C3A C3A 167(11) . . . 2_665 ?
C3A S3A C1A S1A 179(2) . . . . ?
C3A S3A C1A S1A 174(2) 2_665 . . . ?
C3A S3A C1A C2A -10(3) 2_665 . . . ?
C3A S3A C1A C2A -5(3) . . . . ?
C3A S3A C3A S3A 0.00(2) 2_665 . . 2_665 ?
C3A S3A C3A S4A 171(9) 2_665 . . . ?
C3A S4A C2A S2A -172(2) . . . . ?
C3A S4A C2A C1A -3(3) . . . . ?
C4A C5A C6A C7A 32(2) . . . . ?
C4A C5A C6A C10A -72.9(18) . . . . ?
C4A C8A C9A Pt1A 5.2(15) . . . . ?
C4A C8A C9A C10A -66.3(19) . . . . ?
C5A C4A C8A C7A -36(2) . . . . ?
C5A C4A C8A C9A 68.1(19) . . . . ?
C5A C6A C7A C8A -50.1(17) . . . . ?
C5A C6A C10A Pt1A -1.4(15) . . . . ?
C5A C6A C10A C9A 74.0(19) . . . . ?
C6A C7A C8A C4A 51.5(17) . . . . ?
C6A C7A C8A C9A -51.5(18) . . . . ?
C7A C6A C10A Pt1A -105.2(15) . . . . ?
C7A C6A C10A C9A -30(2) . . . . ?
C7A C8A C9A Pt1A 108.9(14) . . . . ?
C7A C8A C9A C10A 37(2) . . . . ?
C8A C4A C5A Pt1A -92.9(14) . . . . ?
C8A C4A C5A C6A 2(2) . . . . ?
C8A C9A C10A Pt1A 90.8(13) . . . . ?
C8A C9A C10A C6A -5(2) . . . . ?
C10A C6A C7A C8A 49.2(18) . . . . ?
Pt1B S1B C1B S3B 179(3) . . . . ?
Pt1B S1B C1B C2B 0(4) . . . . ?
Pt1B S2B C2B S4B 176(3) . . . . ?
Pt1B S2B C2B C1B 11(4) . . . . ?
Pt1B C4B C5B C6B 93.6(14) . . . . ?
Pt1B C4B C8B C7B -110.6(16) . . . . ?
Pt1B C4B C8B C9B -6.8(18) . . . . ?
Pt1B C5B C6B C7B 105.4(16) . . . . ?
Pt1B C5B C6B C10B -0.6(18) . . . . ?
Pt1B C9B C10B C6B -94.3(15) . . . . ?
S1B C1B C2B S2B -8(6) . . . . ?
S1B C1B C2B S4B -174(3) . . . . ?
S3B C1B C2B S2B 172(3) . . . . ?
S3B C1B C2B S4B 7(5) . . . . ?
C1B S3B C3B S4B -6(3) . . . . ?
C2B S4B C3B S3B 9(3) . . . . ?
C3B S3B C1B S1B -180(3) . . . . ?
C3B S3B C1B C2B 0(4) . . . . ?
C3B S4B C2B S2B -175(3) . . . . ?
C3B S4B C2B C1B -10(4) . . . . ?
C4B C5B C6B C7B 34(2) . . . . ?
C4B C5B C6B C10B -72(2) . . . . ?
C4B C8B C9B Pt1B 6.7(18) . . . . ?
C4B C8B C9B C10B -67(2) . . . . ?
C5B C4B C8B C7B -36(2) . . . . ?
C5B C4B C8B C9B 68(2) . . . . ?
C5B C6B C7B C8B -52(2) . . . . ?
C5B C6B C10B Pt1B 0.7(18) . . . . ?
C5B C6B C10B C9B 74(2) . . . . ?
C6B C7B C8B C4B 52(2) . . . . ?
C6B C7B C8B C9B -52(2) . . . . ?
C7B C6B C10B Pt1B -104.5(17) . . . . ?
C7B C6B C10B C9B -32(2) . . . . ?
C7B C8B C9B Pt1B 110.1(16) . . . . ?
C7B C8B C9B C10B 37(2) . . . . ?
C8B C4B C5B Pt1B -92.1(15) . . . . ?
C8B C4B C5B C6B 2(2) . . . . ?
C8B C9B C10B Pt1B 90.7(15) . . . . ?
C8B C9B C10B C6B -4(2) . . . . ?
C10B C6B C7B C8B 50(2) . . . . ?
C46A C45 B1 C21 -146(2) . . . . ?
C46A C45 B1 C29 94(2) . . . . ?
C46A C45 B1 C37 -28(2) . . . . ?
C46A C45 C52A C50A 7(12) . . . . ?
C46A C47A C48A F02K 94(3) . . . . ?
C46A C47A C48A F5 -144(3) . . . . ?
C46A C47A C48A F0 -27(3) . . . . ?
C46A C47A C49A C50A 3(5) . . . . ?
C47A C49A C50A C51A -175(3) . . . . ?
C47A C49A C50A C52A 1(8) . . . . ?
C48A C47A C49A C50A 175(3) . . . . ?
C49A C47A C48A F02K -78(3) . . . . ?
C49A C47A C48A F5 44(3) . . . . ?
C49A C47A C48A F0 161(3) . . . . ?
C49A C50A C51A F3 -132(4) . . . . ?
C49A C50A C51A F4 112(4) . . . . ?
C49A C50A C51A F01P -11(4) . . . . ?
C49A C50A C52A C45 -6(12) . . . . ?
C51A C50A C52A C45 171(6) . . . . ?
C52A C45 B1 C21 38(6) . . . . ?
C52A C45 B1 C29 -82(6) . . . . ?
C52A C45 B1 C37 156(6) . . . . ?
C52A C45 C46A C47A -4(8) . . . . ?
C52A C50A C51A F3 52(6) . . . . ?
C52A C50A C51A F4 -64(7) . . . . ?
C52A C50A C51A F01P 173(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.152 0.273 0.817 301.1 82.4 ?
2 -0.188 0.256 0.273 83.2 43.4 ?
3 0.152 0.727 0.183 301.1 81.7 ?
4 0.188 0.744 0.727 83.2 43.4 ?
5 0.500 0.500 0.500 86.5 41.3 ?

_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 1.329
_oxdiff_exptl_absorpt_empirical_full_min 0.811
# start Validation Reply Form
_vrf_PLAT971_lem_61a             
;
PROBLEM: Check Calcd Resid. Dens.  0.52Ang From Pt1B            4.68 eA-3  
RESPONSE: This crystal was significantly disordered and data was further
complicated by the presence of multiple thin crystal plates interfering with
clean diffraction. Additionally, Pt atoms in particular have such large 
amounts of electron density that the spurious peaks around them are 
responsible for a number of alerts.
;
_vrf_PLAT972_lem_61a             
;
PROBLEM: Check Calcd Resid. Dens.  0.69Ang From Pt1B           -3.64 eA-3  
RESPONSE: See above.
;
_vrf_PLAT201_lem_61a             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: See above.
;
_vrf_PLAT910_lem_61a             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: See above.
;
# end Validation Reply Form
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_1868_nelanderson2
_database_code_depnum_ccdc_archive 'CCDC 2377391'
loop_
_audit_author_name
_audit_author_address
'Sophie Anferov'
;Uchicago
United States of America
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-08-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            '[((P(O(4-CF3-Ph)3)2)Pt)2Ttftt](BArF4)2'
_chemical_name_systematic        
'(μ-2-[4,5-bis(sulfanyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dithiolato diradical dication)-bis[(para-trifluoromethylphenylphosphite)]-di-platinum(ii) bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]borate)'
_chemical_formula_moiety         'C45 H24 F18 O6 P2 Pt S4, C32 H11 B F24'
_chemical_formula_sum            'C77 H35 B F42 O6 P2 Pt S4'
_chemical_formula_weight         2250.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.630(4)
_cell_length_b                   15.470(4)
_cell_length_c                   19.500(5)
_cell_angle_alpha                77.831(8)
_cell_angle_beta                 78.221(8)
_cell_angle_gamma                79.506(9)
_cell_volume                     4178.5(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.21
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.647
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1111 before and 0.0888 after correction.
 The Ratio of minimum to maximum transmission is 0.68.

Final HKLF 4 output contains 18803 reflections, Rint = 0.1158
 (6770 with I > 3sig(I), Rint = 0.0837)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64722
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        23.403
_diffrn_reflns_theta_max         23.403
_diffrn_reflns_theta_min         1.830
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            
;
Charge-Integrating Pixel Array Detector (CPADs)
;
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7903
_reflns_number_total             12109
_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       'SAINT V.8.40B (Bruker AXS LLC., 2019)'
_computing_data_collection       'APEX4 v.2022.10-0 (Bruker AXS LLC., 2022)'
_computing_data_reduction        'SAINT V.8.40B (Bruker AXS LLC., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL-2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         6.174
_refine_diff_density_min         -2.338
_refine_diff_density_rms         0.367
_refine_ls_extinction_coef       0.0081(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         12109
_refine_ls_number_restraints     3567
_refine_ls_R_factor_all          0.2834
_refine_ls_R_factor_gt           0.2214
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0999P)²+870.0123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5152
_refine_ls_wR_factor_ref         0.5530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C19-C18 \\sim C24-C18 \\sim C23-C24 \\sim C23-C21 \\sim C20-C21 \\sim C20-C19
\\sim C5-C4 \\sim C6-C5 ~
 C7-C6 \\sim C9-C7 \\sim C9-C10 \\sim C10-C4 \\sim C12-C11 \\sim C13-C12 \\sim
C16-C14 \\sim C13-C14 \\sim C17-
 C16 \\sim C17-C11 \\sim C32-C38 \\sim C32-C33 \\sim C33-C34 \\sim C35-C34
\\sim C35-C37 \\sim C37-C38 ~
 C27-C26 \\sim C27-C28 \\sim C30-C28 \\sim C30-C31 \\sim C31-C25 \\sim C26-C25
\\sim C40-C39 \\sim C45-C39
 \\sim C44-C45 \\sim C44-C42 \\sim C41-C42 \\sim C41-C40 \\sim C46-C47 \\sim
C46-C53 \\sim C53-C51 \\sim C50-
 C51 \\sim C48-C50 \\sim C48-C47 \\sim C70-C77 \\sim C70-C71 \\sim C72-C71
\\sim C72-C74 \\sim C74-C75 ~
 C75-C77 \\sim C55-C56 \\sim C56-C58 \\sim C58-C59 \\sim C61-C59 \\sim C61-C54
\\sim C55-C54 \\sim C62-C63
 \\sim C69-C62 \\sim C69-C67 \\sim C66-C67 \\sim C66-C64 \\sim C64-C63
 with sigma of 0.01
 C60-C59 \\sim C56-C57 \\sim C7-C8 \\sim C73-C72 \\sim C76-C75 \\sim C15-C14
\\sim C29-C28 \\sim C35-C36 ~
 C43-C42 \\sim C22-C21 \\sim C52-C51 \\sim C49-C48 \\sim C68-C67 \\sim C65-C64
 with sigma of 0.01
 F25-C57 \\sim F26-C57 \\sim F27-C57 \\sim F30-C60 \\sim F28-C60 \\sim F29-C60
\\sim F23-C52 \\sim F22-C52
 \\sim F24-C52 \\sim F42-C76 \\sim F40-C76 \\sim F41-C76 \\sim F39-C73 \\sim
F38-C73 \\sim F37-C73 \\sim F31-
 C65 \\sim F33-C65 \\sim F32-C65 \\sim F35-C68 \\sim F34-C68 \\sim F3-C8 \\sim
F2-C8 \\sim F1-C8 \\sim F36-C68
 \\sim F20-C49 \\sim F19-C49 \\sim F21-C49 \\sim F14-C29 \\sim F15-C29 \\sim
F13-C29 \\sim F12-C36 \\sim F10-
 C36 \\sim F11-C36 \\sim F18-C43 \\sim F16-C43 \\sim F17-C43 \\sim F5-C15 \\sim
F6-C15 \\sim F4-C15 \\sim F9-
 C22 \\sim F8-C22 \\sim F7-C22
 with sigma of 0.01
 O3-C18 \\sim O1-C4 \\sim O2-C11 \\sim O5-C32 \\sim O6-C39 \\sim O4-C25
 with sigma of 0.01
 P1-O1 \\sim P1-O2 \\sim P1-O3 \\sim P2-O4 \\sim P2-O6 \\sim P2-O5
 with sigma of 0.01
 C54-B1 \\sim C62-B1 \\sim C46-B1 \\sim C70-B1
 with sigma of 0.01
 F5-F6 \\sim F6-F4
 with sigma of 0.02
 F4-F6 \\sim F4A-F6A
 with sigma of 0.02
 F6-C14 \\sim F6A-C14
 with sigma of 0.02
 F4-C14 \\sim F4A-C14
 with sigma of 0.04
 F4-C15 \\sim F4A-C15
 with sigma of 0.04
 F6-C15 \\sim F6A-C15
 with sigma of 0.04
 C15-F4A \\sim C15-F4B
 with sigma of 0.02
 F6A-F4A \\sim F6A-F4B
 with sigma of 0.02
 F38-C73 \\sim F38A-C73
 with sigma of 0.02
 F39-C73 \\sim F39A-C73
 with sigma of 0.02
 F14-C29 \\sim F14A-C29
 with sigma of 0.02
 F15-C29 \\sim F15A-C29
 with sigma of 0.02
 F29-C60 \\sim F29A-C60
 with sigma of 0.02
 F30-C60 \\sim F30A-C60
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C42) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(C43)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C52) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(S2)
\\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(F38) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(B1) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(F12) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(S4) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(O6) \\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(F41)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(F35) \\sim Ueq, Uanis(C38) \\sim Ueq,
Uanis(C50) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(F2) \\sim Ueq,
Uanis(C3) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(F9) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(F17) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O4)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F13) \\sim Ueq,
Uanis(F11) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F10) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(F14) \\sim Ueq,
Uanis(C57) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(F33) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(F39) \\sim Ueq,
Uanis(F37) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(F42)
\\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F36) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(F26) \\sim Ueq, Uanis(F40) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F34)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(F27) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F28) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(F29) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(F30) \\sim Ueq,
Uanis(F31) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(C76)
\\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C45) \\sim Ueq,
Uanis(Pt1) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(C65) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O4) = Uanis(O6) = Uanis(O5) = Uanis(O3) = Uanis(O2) = Uanis(O1)
Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C37) = Uanis(C38) =
Uanis(C28) = Uanis(C25) = Uanis(C26) = Uanis(C27) = Uanis(C30) = Uanis(C31) =
Uanis(C2) = Uanis(C1) = Uanis(C3) = Uanis(C7) = Uanis(C6) = Uanis(C5) =
Uanis(C4) = Uanis(C10) = Uanis(C9) = Uanis(C42) = Uanis(C39) = Uanis(C40) =
Uanis(C41) = Uanis(C45) = Uanis(C44) = Uanis(C17) = Uanis(C16) = Uanis(C14) =
Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C62) = Uanis(C63) = Uanis(C66) =
Uanis(C69) = Uanis(C67) = Uanis(C64) = Uanis(C54) = Uanis(C56) = Uanis(C55) =
Uanis(C58) = Uanis(C59) = Uanis(C61) = Uanis(C51) = Uanis(C50) = Uanis(C48) =
Uanis(C47)
Uanis(C36) = Uanis(C57) = Uanis(C43) = Uanis(C29)
Uanis(F25) = Uanis(F27) = Uanis(F26) = Uanis(F11) = Uanis(F12) = Uanis(F10)
Uanis(F39A) = Uanis(F38) = Uanis(F38A) = Uanis(F39) = Uanis(F37) = Uanis(F30A)
= Uanis(F30) = Uanis(F29) = Uanis(F29A) = Uanis(F14A) = Uanis(F15A) =
Uanis(F15) = Uanis(F14) = Uanis(F13)
Uanis(F4B) = Uanis(F5) = Uanis(F6) = Uanis(F6A) = Uanis(F4) = Uanis(F4A) =
Uanis(F3) = Uanis(F1) = Uanis(F2)
3. Others
 Fixed Sof: F4(0.5) F5(0.5) F6(0.5) F14(0.5) F15(0.5) F29(0.5) F30(0.5)
 F38(0.5) F39(0.5) F6A(0.5) F4A(0.5) F4B(0.5) F39A(0.5) F38A(0.5) F14A(0.5)
 F15A(0.5) F29A(0.5) F30A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13), C16(H16), C17(H17),
 C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27), C30(H30), C31(H31),
  C33(H33), C34(H34), C37(H37), C38(H38), C40(H40), C41(H41), C44(H44),
 C45(H45), C47(H47), C50(H50), C53(H53), C55(H55), C58(H58), C61(H61), C63(H63),
  C66(H66), C69(H69), C74(H74), C77(H77)
;
_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 0.19830(13) 0.72088(12) 0.69611(9) 0.0543(8) Uani 1 1 d . U . . .
S1 S 0.2096(8) 0.6857(7) 0.5843(6) 0.050(3) Uani 1 1 d . U . . .
S2 S 0.3537(8) 0.6547(7) 0.6979(5) 0.049(3) Uani 1 1 d . U . . .
S3 S 0.3622(8) 0.5759(7) 0.4990(6) 0.057(3) Uani 1 1 d . U . . .
S4 S 0.4887(7) 0.5445(6) 0.6010(5) 0.046(3) Uani 1 1 d . U . . .
P1 P 0.0457(8) 0.7763(7) 0.6945(5) 0.051(3) Uani 1 1 d D U . . .
P2 P 0.1980(7) 0.7610(8) 0.7994(6) 0.051(3) Uani 1 1 d D U . . .
F1 F -0.257(2) 0.496(2) 0.6251(18) 0.107(6) Uani 1 1 d D U . . .
F2 F -0.302(2) 0.599(2) 0.5451(18) 0.107(6) Uani 1 1 d D U . . .
F3 F -0.181(2) 0.503(2) 0.5188(18) 0.107(6) Uani 1 1 d D U . . .
F4 F 0.289(4) 1.151(5) 0.553(4) 0.107(6) Uani 0.5 1 d D U P A 1
F5 F 0.223(5) 1.212(5) 0.648(3) 0.107(6) Uani 0.5 1 d D U P A 1
F6 F 0.290(3) 1.157(4) 0.622(3) 0.107(6) Uani 0.5 1 d D U P A 2
F7 F -0.045(2) 0.3607(19) 0.9510(16) 0.097(11) Uani 1 1 d D U . . .
F8 F -0.079(4) 0.329(2) 0.8604(16) 0.130(16) Uani 1 1 d D U . . .
F9 F -0.187(3) 0.389(2) 0.936(3) 0.145(18) Uani 1 1 d D U . . .
F10 F 0.040(3) 0.898(2) 1.1444(16) 0.103(5) Uani 1 1 d D U . . .
F11 F -0.073(3) 0.830(2) 1.1538(15) 0.103(5) Uani 1 1 d D U . . .
F12 F -0.089(3) 0.9646(19) 1.1080(16) 0.103(5) Uani 1 1 d D U . . .
F13 F 0.675(3) 0.890(3) 0.692(2) 0.130(6) Uani 1 1 d D U . B 1
F14 F 0.616(8) 1.003(3) 0.649(5) 0.130(6) Uani 0.5 1 d D U P B 1
F15 F 0.618(6) 0.930(7) 0.579(2) 0.130(6) Uani 0.5 1 d D U P B 1
F16 F 0.320(2) 0.2668(19) 0.917(3) 0.141(18) Uani 1 1 d D U . . .
F17 F 0.179(3) 0.294(2) 0.900(2) 0.125(15) Uani 1 1 d D U . . .
F18 F 0.210(3) 0.292(2) 1.0000(14) 0.122(14) Uani 1 1 d D U . . .
O1 O 0.0132(18) 0.7749(18) 0.6238(10) 0.058(3) Uani 1 1 d D U . . .
O2 O 0.0133(18) 0.8747(12) 0.7054(14) 0.058(3) Uani 1 1 d D U . . .
O3 O -0.0289(17) 0.7366(15) 0.7562(12) 0.058(3) Uani 1 1 d D U . . .
O4 O 0.2473(17) 0.8424(15) 0.7983(14) 0.058(3) Uani 1 1 d D U . . .
O5 O 0.0979(14) 0.7911(19) 0.8400(13) 0.058(3) Uani 1 1 d D U . . .
O6 O 0.2561(17) 0.6921(14) 0.8503(12) 0.058(3) Uani 1 1 d D U . . .
C1 C 0.317(3) 0.626(3) 0.573(2) 0.0622(19) Uani 1 1 d . U . . .
C2 C 0.377(3) 0.614(3) 0.620(2) 0.0622(19) Uani 1 1 d . U . . .
C3 C 0.461(3) 0.531(3) 0.526(2) 0.0622(19) Uani 1 1 d . U . . .
C4 C -0.0478(19) 0.723(2) 0.608(2) 0.0622(19) Uani 1 1 d D U . . .
C5 C -0.010(3) 0.650(2) 0.574(2) 0.0622(19) Uani 1 1 d D U . . .
H5 H 0.056541 0.639553 0.558585 0.075 Uiso 1 1 calc R U . . .
C6 C -0.067(2) 0.593(3) 0.564(2) 0.0622(19) Uani 1 1 d D U . . .
H6 H -0.039730 0.541734 0.543481 0.075 Uiso 1 1 calc R U . . .
C7 C -0.164(2) 0.614(2) 0.583(2) 0.0622(19) Uani 1 1 d D U . . .
C8 C -0.223(2) 0.554(2) 0.5679(16) 0.077(16) Uani 1 1 d D U . . .
C9 C -0.200(3) 0.682(2) 0.622(2) 0.0622(19) Uani 1 1 d D U . . .
H9 H -0.265839 0.691735 0.638973 0.075 Uiso 1 1 calc R U . . .
C10 C -0.144(2) 0.737(3) 0.635(2) 0.0622(19) Uani 1 1 d D U . . .
H10 H -0.169296 0.783344 0.662418 0.075 Uiso 1 1 calc R U . . .
C11 C 0.069(3) 0.944(2) 0.6750(16) 0.0622(19) Uani 1 1 d D U . . .
C12 C 0.117(3) 0.960(2) 0.6054(16) 0.0622(19) Uani 1 1 d D U . . .
H12 H 0.121946 0.916784 0.575782 0.075 Uiso 1 1 calc R U . . .
C13 C 0.158(3) 1.037(2) 0.5781(19) 0.0622(19) Uani 1 1 d D U . . .
H13 H 0.182447 1.052092 0.528829 0.075 Uiso 1 1 calc R U . . .
C14 C 0.162(3) 1.090(2) 0.6261(15) 0.0622(19) Uani 1 1 d D U . . .
C15 C 0.208(2) 1.172(3) 0.5972(18) 0.10(2) Uani 1 1 d D U . . .
C16 C 0.114(3) 1.077(3) 0.6958(17) 0.0622(19) Uani 1 1 d D U . . .
H16 H 0.115257 1.116725 0.726850 0.075 Uiso 1 1 calc R U . . .
C17 C 0.065(3) 1.005(2) 0.719(2) 0.0622(19) Uani 1 1 d D U . . .
H17 H 0.027037 0.997438 0.765067 0.075 Uiso 1 1 calc R U . . .
C18 C -0.045(2) 0.6476(15) 0.7871(17) 0.046(10) Uani 1 1 d D U . . .
C19 C -0.117(3) 0.643(2) 0.8454(18) 0.059(12) Uani 1 1 d D U . . .
H19 H -0.154901 0.695163 0.858910 0.071 Uiso 1 1 calc R U . . .
C20 C -0.134(3) 0.559(2) 0.884(2) 0.071(14) Uani 1 1 d D U . . .
H20 H -0.179235 0.552629 0.926124 0.085 Uiso 1 1 calc R U . . .
C21 C -0.083(3) 0.484(2) 0.858(2) 0.068(13) Uani 1 1 d D U . . .
C22 C -0.098(3) 0.394(2) 0.9002(18) 0.080(16) Uani 1 1 d D U . . .
C23 C -0.010(3) 0.490(3) 0.8002(19) 0.070(14) Uani 1 1 d D U . . .
H23 H 0.025342 0.437332 0.784996 0.084 Uiso 1 1 calc R U . . .
C24 C 0.012(3) 0.5732(19) 0.764(2) 0.057(12) Uani 1 1 d D U . . .
H24 H 0.063998 0.578979 0.726049 0.068 Uiso 1 1 calc R U . . .
C25 C 0.3377(19) 0.857(3) 0.7580(17) 0.0622(19) Uani 1 1 d D U . . .
C26 C 0.343(3) 0.912(3) 0.6916(17) 0.0622(19) Uani 1 1 d D U . . .
H26 H 0.287289 0.937109 0.672034 0.075 Uiso 1 1 calc R U . . .
C27 C 0.431(2) 0.929(3) 0.654(2) 0.0622(19) Uani 1 1 d D U . . .
H27 H 0.436333 0.964549 0.607754 0.075 Uiso 1 1 calc R U . . .
C28 C 0.512(2) 0.896(3) 0.6841(18) 0.0622(19) Uani 1 1 d D U . . .
C29 C 0.608(2) 0.918(3) 0.6504(19) 0.069(7) Uani 1 1 d D U . . .
C30 C 0.507(3) 0.839(3) 0.7495(18) 0.0622(19) Uani 1 1 d D U . . .
H30 H 0.562411 0.812300 0.768235 0.075 Uiso 1 1 calc R U . . .
C31 C 0.419(2) 0.822(3) 0.787(2) 0.0622(19) Uani 1 1 d D U . . .
H31 H 0.413520 0.785438 0.833045 0.075 Uiso 1 1 calc R U . . .
C32 C 0.072(2) 0.822(3) 0.9062(17) 0.0622(19) Uani 1 1 d D U . . .
C33 C 0.148(2) 0.820(3) 0.9390(19) 0.0622(19) Uani 1 1 d D U . . .
H33 H 0.211717 0.793737 0.926455 0.075 Uiso 1 1 calc R U . . .
C34 C 0.108(2) 0.865(3) 0.995(2) 0.0622(19) Uani 1 1 d D U . . .
H34 H 0.148414 0.898931 1.006953 0.075 Uiso 1 1 calc R U . . .
C35 C 0.018(2) 0.868(3) 1.0352(17) 0.0622(19) Uani 1 1 d D U . . .
C36 C -0.025(2) 0.890(2) 1.1069(15) 0.069(7) Uani 1 1 d D U . . .
C37 C -0.048(3) 0.861(3) 0.9952(18) 0.0622(19) Uani 1 1 d D U . . .
H37 H -0.113199 0.870514 1.015870 0.075 Uiso 1 1 calc R U . . .
C38 C -0.026(2) 0.841(3) 0.9270(18) 0.0622(19) Uani 1 1 d D U . . .
H38 H -0.070568 0.840721 0.898246 0.075 Uiso 1 1 calc R U . . .
C39 C 0.248(2) 0.5997(17) 0.872(2) 0.0622(19) Uani 1 1 d D U . . .
C40 C 0.332(3) 0.540(2) 0.870(2) 0.0622(19) Uani 1 1 d D U . . .
H40 H 0.390176 0.562072 0.854581 0.075 Uiso 1 1 calc R U . . .
C41 C 0.331(2) 0.448(2) 0.892(2) 0.0622(19) Uani 1 1 d D U . . .
H41 H 0.387750 0.407318 0.893899 0.075 Uiso 1 1 calc R U . . .
C42 C 0.243(2) 0.4204(19) 0.909(2) 0.0622(19) Uani 1 1 d D U . . .
C43 C 0.239(2) 0.323(2) 0.9305(14) 0.069(7) Uani 1 1 d D U . . .
C44 C 0.160(3) 0.481(2) 0.912(2) 0.0622(19) Uani 1 1 d D U . . .
H44 H 0.101653 0.458957 0.927783 0.075 Uiso 1 1 calc R U . . .
C45 C 0.159(2) 0.573(2) 0.893(2) 0.0622(19) Uani 1 1 d D U . . .
H45 H 0.102485 0.614510 0.893766 0.075 Uiso 1 1 calc R U . . .
F19 F 0.553(2) 0.7436(17) 0.5302(13) 0.089(10) Uani 1 1 d D U . . .
F20 F 0.519(2) 0.8705(18) 0.4641(15) 0.077(8) Uani 1 1 d D U . . .
F21 F 0.409(2) 0.7909(18) 0.5094(14) 0.084(9) Uani 1 1 d D U . . .
F22 F 0.767(2) 0.5691(18) 0.3682(13) 0.087(10) Uani 1 1 d D U . . .
F23 F 0.780(2) 0.6612(18) 0.2683(14) 0.082(9) Uani 1 1 d D U . . .
F24 F 0.718(2) 0.546(2) 0.2744(16) 0.097(10) Uani 1 1 d D U . . .
F25 F 0.450(3) 0.385(2) 0.1688(15) 0.103(5) Uani 1 1 d D U . . .
F26 F 0.416(3) 0.419(2) 0.2750(14) 0.103(5) Uani 1 1 d D U . . .
F27 F 0.304(2) 0.435(2) 0.2231(16) 0.103(5) Uani 1 1 d D U . . .
F28 F 0.414(3) 0.628(3) -0.0379(16) 0.134(15) Uani 1 1 d D U . . .
F29 F 0.507(5) 0.736(5) -0.030(5) 0.130(6) Uani 0.5 1 d D U P C 1
F30 F 0.363(4) 0.738(5) -0.019(4) 0.130(6) Uani 0.5 1 d D U P C 1
F31 F 0.110(2) 0.597(2) 0.2999(18) 0.098(11) Uani 1 1 d D U . . .
F32 F -0.005(2) 0.711(2) 0.2942(18) 0.089(9) Uani 1 1 d D U . . .
F33 F 0.027(3) 0.635(3) 0.3935(15) 0.122(14) Uani 1 1 d D U . . .
F34 F 0.0641(19) 0.922(2) 0.4573(14) 0.084(9) Uani 1 1 d D U . . .
F35 F 0.206(2) 0.927(2) 0.4496(17) 0.099(11) Uani 1 1 d D U . . .
F36 F 0.136(2) 1.0117(18) 0.3686(15) 0.081(8) Uani 1 1 d D U . . .
F37 F 0.257(3) 1.051(3) 0.077(2) 0.130(6) Uani 1 1 d D U . D 1
F38 F 0.297(7) 1.143(5) 0.149(4) 0.130(6) Uani 0.5 1 d D U P D 1
F39 F 0.354(6) 1.125(6) 0.039(3) 0.130(6) Uani 0.5 1 d D U P D 1
F40 F 0.670(3) 1.051(2) 0.094(2) 0.112(12) Uani 1 1 d D U . . .
F41 F 0.692(2) 0.958(2) 0.1865(18) 0.106(12) Uani 1 1 d D U . . .
F42 F 0.708(2) 0.911(2) 0.088(2) 0.115(13) Uani 1 1 d D U . . .
C46 C 0.474(2) 0.734(3) 0.3041(17) 0.067(13) Uani 1 1 d D U . . .
C47 C 0.460(3) 0.761(3) 0.3695(18) 0.0622(19) Uani 1 1 d D U . . .
H47 H 0.401723 0.796342 0.383402 0.075 Uiso 1 1 calc R U . . .
C48 C 0.524(2) 0.742(3) 0.4164(19) 0.0622(19) Uani 1 1 d D U . . .
C49 C 0.5010(19) 0.7856(18) 0.4802(15) 0.088(18) Uani 1 1 d D U . . .
C50 C 0.610(2) 0.691(3) 0.3962(19) 0.0622(19) Uani 1 1 d D U . . .
H50 H 0.657392 0.678109 0.425583 0.075 Uiso 1 1 calc R U . . .
C51 C 0.628(2) 0.659(3) 0.3326(18) 0.0622(19) Uani 1 1 d D U . . .
C52 C 0.723(2) 0.6076(17) 0.3129(14) 0.068(14) Uani 1 1 d D U . . .
C53 C 0.560(2) 0.681(2) 0.2882(18) 0.049(11) Uani 1 1 d D U . . .
H53 H 0.574158 0.658879 0.244816 0.059 Uiso 1 1 calc R U . . .
C54 C 0.417(3) 0.691(2) 0.1917(16) 0.0622(19) Uani 1 1 d D U . . .
C55 C 0.409(3) 0.602(2) 0.219(2) 0.0622(19) Uani 1 1 d D U . . .
H55 H 0.402528 0.583747 0.269541 0.075 Uiso 1 1 calc R U . . .
C56 C 0.410(3) 0.537(2) 0.1792(15) 0.0622(19) Uani 1 1 d D U . . .
C57 C 0.396(2) 0.443(2) 0.2087(14) 0.069(7) Uani 1 1 d D U . . .
C58 C 0.417(3) 0.565(2) 0.1060(16) 0.0622(19) Uani 1 1 d D U . . .
H58 H 0.414326 0.524512 0.076607 0.075 Uiso 1 1 calc R U . . .
C59 C 0.428(3) 0.654(2) 0.0760(16) 0.0622(19) Uani 1 1 d D U . . .
C60 C 0.441(3) 0.683(3) -0.0027(17) 0.079(16) Uani 1 1 d D U . . .
C61 C 0.426(3) 0.716(2) 0.1181(16) 0.0622(19) Uani 1 1 d D U . . .
H61 H 0.430474 0.776905 0.096517 0.075 Uiso 1 1 calc R U . . .
C62 C 0.292(2) 0.771(2) 0.293(2) 0.0622(19) Uani 1 1 d D U . . .
C63 C 0.224(2) 0.722(3) 0.289(2) 0.0622(19) Uani 1 1 d D U . . .
H63 H 0.238640 0.680846 0.257362 0.075 Uiso 1 1 calc R U . . .
C64 C 0.134(2) 0.730(2) 0.331(2) 0.0622(19) Uani 1 1 d D U . . .
C65 C 0.068(2) 0.6697(18) 0.3274(13) 0.070(14) Uani 1 1 d D U . . .
C66 C 0.103(3) 0.804(2) 0.363(2) 0.0622(19) Uani 1 1 d D U . . .
H66 H 0.037812 0.820375 0.382090 0.075 Uiso 1 1 calc R U . . .
C67 C 0.171(2) 0.854(3) 0.367(2) 0.0622(19) Uani 1 1 d D U . . .
C68 C 0.1425(19) 0.9286(19) 0.4076(14) 0.076(15) Uani 1 1 d D U . . .
C69 C 0.262(2) 0.845(2) 0.327(2) 0.0622(19) Uani 1 1 d D U . . .
H69 H 0.301834 0.888349 0.322715 0.075 Uiso 1 1 calc R U . . .
C70 C 0.434(2) 0.865(2) 0.199(2) 0.067(13) Uani 1 1 d D U . . .
C71 C 0.364(3) 0.927(3) 0.171(2) 0.076(16) Uani 1 1 d D U . . .
C72 C 0.388(3) 1.007(3) 0.129(3) 0.091(18) Uani 1 1 d D U . . .
C73 C 0.318(3) 1.083(3) 0.105(3) 0.16(3) Uani 1 1 d D U . . .
C74 C 0.481(3) 1.024(3) 0.113(2) 0.087(18) Uani 1 1 d D U . . .
H74 H 0.496788 1.078396 0.084163 0.104 Uiso 1 1 calc R U . . .
C75 C 0.551(2) 0.960(2) 0.140(2) 0.066(13) Uani 1 1 d D U . . .
C76 C 0.653(2) 0.9683(18) 0.1278(17) 0.073(15) Uani 1 1 d D U . . .
C77 C 0.528(2) 0.878(3) 0.179(2) 0.056(11) Uani 1 1 d D U . . .
H77 H 0.576973 0.830648 0.190939 0.068 Uiso 1 1 calc R U . . .
B1 B 0.4009(19) 0.7675(18) 0.2446(15) 0.054(14) Uani 1 1 d D U . . .
F6A F 0.248(5) 1.170(5) 0.530(2) 0.107(6) Uani 0.5 1 d D . P A 2
F4A F 0.148(4) 1.234(3) 0.566(3) 0.107(6) Uani 0.5 1 d D . P A 1
F4B F 0.175(5) 1.242(4) 0.626(4) 0.107(6) Uani 0.5 1 d D . P A 2
F39A F 0.337(6) 1.166(4) 0.105(5) 0.130(6) Uani 0.5 1 d D . P D 2
F38A F 0.244(5) 1.098(6) 0.157(4) 0.130(6) Uani 0.5 1 d D . P D 2
F14A F 0.601(8) 1.006(3) 0.626(5) 0.130(6) Uani 0.5 1 d D . P B 2
F15A F 0.655(6) 0.861(5) 0.608(4) 0.130(6) Uani 0.5 1 d D . P B 2
F29A F 0.533(4) 0.690(6) -0.027(5) 0.130(6) Uani 0.5 1 d D . P C 2
F30A F 0.412(6) 0.770(3) -0.028(4) 0.130(6) Uani 0.5 1 d D . P C 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
Pt1 S1 2.322(11) . ?
Pt1 S2 2.321(11) . ?
Pt1 P1 2.246(12) . ?
Pt1 P2 2.229(11) . ?
S1 C1 1.67(5) . ?
S2 C2 1.71(4) . ?
S3 C1 1.74(4) . ?
S3 C3 1.63(5) . ?
S4 C2 1.80(5) . ?
S4 C3 1.66(5) . ?
P1 O1 1.553(14) . ?
P1 O2 1.555(14) . ?
P1 O3 1.554(14) . ?
P2 O4 1.556(14) . ?
P2 O5 1.555(14) . ?
P2 O6 1.553(14) . ?
F1 C8 1.347(10) . ?
F2 C8 1.347(10) . ?
F3 C8 1.347(10) . ?
F4 C15 1.345(10) . ?
F5 C15 1.347(10) . ?
F6 C15 1.348(10) . ?
F7 C22 1.346(10) . ?
F8 C22 1.345(10) . ?
F9 C22 1.345(10) . ?
F10 C36 1.347(10) . ?
F11 C36 1.348(10) . ?
F12 C36 1.348(10) . ?
F13 C29 1.347(10) . ?
F14 C29 1.346(10) . ?
F15 C29 1.346(10) . ?
F16 C43 1.346(10) . ?
F17 C43 1.346(10) . ?
F18 C43 1.345(10) . ?
O1 C4 1.42(2) . ?
O2 C11 1.42(2) . ?
O3 C18 1.42(2) . ?
O4 C25 1.42(2) . ?
O5 C32 1.42(2) . ?
O6 C39 1.42(2) . ?
C1 C2 1.35(6) . ?
C3 C3 1.66(8) 2_666 ?
C4 C5 1.389(9) . ?
C4 C10 1.388(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(9) . ?
C7 C8 1.488(19) . ?
C7 C9 1.389(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(9) . ?
C11 C17 1.390(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(9) . ?
C14 C15 1.487(19) . ?
C14 C16 1.390(9) . ?
C15 F6A 1.33(4) . ?
C15 F4A 1.31(3) . ?
C15 F4B 1.30(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(9) . ?
C18 C24 1.389(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(9) . ?
C21 C22 1.487(19) . ?
C21 C23 1.387(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(9) . ?
C25 C31 1.388(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(9) . ?
C28 C29 1.488(19) . ?
C28 C30 1.389(9) . ?
C29 F14A 1.35(2) . ?
C29 F15A 1.34(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(9) . ?
C32 C38 1.391(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(9) . ?
C35 C36 1.490(19) . ?
C35 C37 1.391(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(9) . ?
C39 C45 1.390(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(9) . ?
C42 C43 1.488(19) . ?
C42 C44 1.390(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.391(9) . ?
C45 H45 0.9500 . ?
F19 C49 1.346(10) . ?
F20 C49 1.346(10) . ?
F21 C49 1.346(10) . ?
F22 C52 1.345(10) . ?
F23 C52 1.347(10) . ?
F24 C52 1.347(10) . ?
F25 C57 1.349(10) . ?
F26 C57 1.346(10) . ?
F27 C57 1.345(10) . ?
F28 C60 1.347(10) . ?
F29 C60 1.347(10) . ?
F30 C60 1.348(10) . ?
F31 C65 1.346(10) . ?
F32 C65 1.346(10) . ?
F33 C65 1.348(10) . ?
F34 C68 1.347(10) . ?
F35 C68 1.346(10) . ?
F36 C68 1.347(10) . ?
F37 C73 1.347(10) . ?
F38 C73 1.347(10) . ?
F39 C73 1.347(10) . ?
F40 C76 1.345(10) . ?
F41 C76 1.347(10) . ?
F42 C76 1.347(10) . ?
C46 C47 1.389(9) . ?
C46 C53 1.390(9) . ?
C46 B1 1.68(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(9) . ?
C48 C49 1.488(19) . ?
C48 C50 1.391(9) . ?
C50 H50 0.9500 . ?
C50 C51 1.390(9) . ?
C51 C52 1.489(19) . ?
C51 C53 1.389(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(9) . ?
C54 C61 1.390(9) . ?
C54 B1 1.68(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.389(9) . ?
C56 C57 1.489(19) . ?
C56 C58 1.390(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.391(9) . ?
C59 C60 1.489(19) . ?
C59 C61 1.390(9) . ?
C60 F29A 1.35(2) . ?
C60 F30A 1.35(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.388(9) . ?
C62 C69 1.390(9) . ?
C62 B1 1.68(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.389(9) . ?
C64 C65 1.489(19) . ?
C64 C66 1.390(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.389(9) . ?
C67 C68 1.489(19) . ?
C67 C69 1.389(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.390(9) . ?
C70 C77 1.391(9) . ?
C70 B1 1.68(2) . ?
C71 C72 1.391(9) . ?
C72 C73 1.489(19) . ?
C72 C74 1.390(9) . ?
C73 F39A 1.35(2) . ?
C73 F38A 1.35(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.390(9) . ?
C75 C76 1.489(19) . ?
C75 C77 1.390(9) . ?
C77 H77 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
S2 Pt1 S1 89.4(4) . . ?
P1 Pt1 S1 89.1(4) . . ?
P1 Pt1 S2 176.4(4) . . ?
P2 Pt1 S1 175.1(4) . . ?
P2 Pt1 S2 87.9(4) . . ?
P2 Pt1 P1 93.8(4) . . ?
C1 S1 Pt1 101.8(17) . . ?
C2 S2 Pt1 99.5(18) . . ?
C3 S3 C1 95(2) . . ?
C3 S4 C2 90(2) . . ?
O1 P1 Pt1 113.7(11) . . ?
O1 P1 O2 103.5(16) . . ?
O1 P1 O3 107.0(16) . . ?
O2 P1 Pt1 117.2(12) . . ?
O3 P1 Pt1 117.9(12) . . ?
O3 P1 O2 95.2(14) . . ?
O4 P2 Pt1 118.2(11) . . ?
O5 P2 Pt1 114.2(11) . . ?
O5 P2 O4 100.3(15) . . ?
O6 P2 Pt1 114.9(11) . . ?
O6 P2 O4 96.8(16) . . ?
O6 P2 O5 110.3(16) . . ?
C4 O1 P1 131(3) . . ?
C11 O2 P1 123(2) . . ?
C18 O3 P1 132.9(19) . . ?
C25 O4 P2 125(2) . . ?
C32 O5 P2 129(2) . . ?
C39 O6 P2 126(2) . . ?
S1 C1 S3 122(3) . . ?
C2 C1 S1 123(3) . . ?
C2 C1 S3 114(3) . . ?
S2 C2 S4 117(3) . . ?
C1 C2 S2 126(4) . . ?
C1 C2 S4 117(3) . . ?
S3 C3 S4 123(2) . . ?
S3 C3 C3 118(4) . 2_666 ?
C3 C3 S4 119(5) 2_666 . ?
C5 C4 O1 120(3) . . ?
C10 C4 O1 119(2) . . ?
C10 C4 C5 121(3) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118(3) . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C8 117(3) . . ?
C6 C7 C9 119(3) . . ?
C9 C7 C8 123(3) . . ?
F1 C8 F3 105(3) . . ?
F1 C8 C7 114(3) . . ?
F2 C8 F1 102(3) . . ?
F2 C8 F3 105(3) . . ?
F2 C8 C7 113(3) . . ?
F3 C8 C7 116(3) . . ?
C7 C9 H9 118.8 . . ?
C10 C9 C7 122(3) . . ?
C10 C9 H9 118.8 . . ?
C4 C10 C9 117(3) . . ?
C4 C10 H10 121.4 . . ?
C9 C10 H10 121.4 . . ?
C12 C11 O2 126(3) . . ?
C12 C11 C17 119(3) . . ?
C17 C11 O2 114(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121(3) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 121.4 . . ?
C14 C13 C12 117(3) . . ?
C14 C13 H13 121.4 . . ?
C13 C14 C15 117(3) . . ?
C13 C14 C16 123(3) . . ?
C16 C14 C15 120(2) . . ?
F4 C15 F5 111(5) . . ?
F4 C15 C14 110(3) . . ?
F5 C15 C14 114(4) . . ?
F6 C15 C14 107(3) . . ?
F6A C15 F6 95(5) . . ?
F6A C15 C14 109(3) . . ?
F4A C15 F4 113(5) . . ?
F4A C15 F5 101(5) . . ?
F4A C15 C14 109(3) . . ?
F4B C15 F6 94(5) . . ?
F4B C15 C14 118(4) . . ?
F4B C15 F6A 127(6) . . ?
C14 C16 H16 121.0 . . ?
C17 C16 C14 118(3) . . ?
C17 C16 H16 121.0 . . ?
C11 C17 H17 119.7 . . ?
C16 C17 C11 121(3) . . ?
C16 C17 H17 119.7 . . ?
C19 C18 O3 113(2) . . ?
C24 C18 O3 123(3) . . ?
C24 C18 C19 124(3) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118(3) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 120.7 . . ?
C21 C20 C19 119(4) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C22 118(3) . . ?
C23 C21 C20 122(3) . . ?
C23 C21 C22 119(3) . . ?
F7 C22 C21 116(3) . . ?
F8 C22 F7 103(3) . . ?
F8 C22 F9 106(4) . . ?
F8 C22 C21 113(3) . . ?
F9 C22 F7 103(3) . . ?
F9 C22 C21 114(3) . . ?
C21 C23 H23 119.9 . . ?
C21 C23 C24 120(4) . . ?
C24 C23 H23 119.9 . . ?
C18 C24 H24 121.5 . . ?
C23 C24 C18 117(3) . . ?
C23 C24 H24 121.5 . . ?
C26 C25 O4 119(3) . . ?
C26 C25 C31 121(3) . . ?
C31 C25 O4 120(3) . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C27 118(4) . . ?
C27 C26 H26 120.9 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 124(3) . . ?
C27 C28 C30 120(3) . . ?
C30 C28 C29 115(3) . . ?
F13 C29 C28 116(3) . . ?
F14 C29 F13 90(5) . . ?
F14 C29 C28 112(6) . . ?
F15 C29 F13 128(5) . . ?
F15 C29 F14 93(6) . . ?
F15 C29 C28 110(5) . . ?
F14A C29 C28 108(6) . . ?
F15A C29 C28 113(5) . . ?
F15A C29 F14A 119(6) . . ?
C28 C30 H30 120.7 . . ?
C28 C30 C31 119(4) . . ?
C31 C30 H30 120.7 . . ?
C25 C31 C30 121(4) . . ?
C25 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 O5 113(2) . . ?
C33 C32 C38 133(3) . . ?
C38 C32 O5 113(2) . . ?
C32 C33 H33 128.6 . . ?
C34 C33 C32 103(3) . . ?
C34 C33 H33 128.6 . . ?
C33 C34 H34 115.3 . . ?
C33 C34 C35 129(3) . . ?
C35 C34 H34 115.3 . . ?
C34 C35 C36 134(3) . . ?
C37 C35 C34 111(3) . . ?
C37 C35 C36 114(3) . . ?
F10 C36 F11 101(3) . . ?
F10 C36 F12 106(3) . . ?
F10 C36 C35 113(3) . . ?
F11 C36 C35 118(3) . . ?
F12 C36 F11 101(3) . . ?
F12 C36 C35 116(3) . . ?
C35 C37 H37 117.9 . . ?
C38 C37 C35 124(3) . . ?
C38 C37 H37 117.9 . . ?
C32 C38 H38 124.3 . . ?
C37 C38 C32 111(3) . . ?
C37 C38 H38 124.3 . . ?
C40 C39 O6 117(2) . . ?
C45 C39 O6 120(3) . . ?
C45 C39 C40 123(3) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121(3) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 122.0 . . ?
C42 C41 C40 116(3) . . ?
C42 C41 H41 122.0 . . ?
C41 C42 C43 118(3) . . ?
C41 C42 C44 122(3) . . ?
C44 C42 C43 121(3) . . ?
F16 C43 F17 103(3) . . ?
F16 C43 C42 118(3) . . ?
F17 C43 C42 114(3) . . ?
F18 C43 F16 101(3) . . ?
F18 C43 F17 102(3) . . ?
F18 C43 C42 117(3) . . ?
C42 C44 H44 118.5 . . ?
C42 C44 C45 123(4) . . ?
C45 C44 H44 118.5 . . ?
C39 C45 C44 114(3) . . ?
C39 C45 H45 122.8 . . ?
C44 C45 H45 122.8 . . ?
C47 C46 C53 114(3) . . ?
C47 C46 B1 125(3) . . ?
C53 C46 B1 121(2) . . ?
C46 C47 H47 116.9 . . ?
C46 C47 C48 126(3) . . ?
C48 C47 H47 116.9 . . ?
C47 C48 C49 118(3) . . ?
C47 C48 C50 117(3) . . ?
C50 C48 C49 124(3) . . ?
F19 C49 F20 106(3) . . ?
F19 C49 F21 109(3) . . ?
F19 C49 C48 112(3) . . ?
F20 C49 F21 105(2) . . ?
F20 C49 C48 112(3) . . ?
F21 C49 C48 113(3) . . ?
C48 C50 H50 120.2 . . ?
C51 C50 C48 120(3) . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 117(2) . . ?
C53 C51 C50 120(3) . . ?
C53 C51 C52 123(2) . . ?
F22 C52 F23 106(3) . . ?
F22 C52 F24 110(3) . . ?
F22 C52 C51 115(3) . . ?
F23 C52 C51 111(3) . . ?
F24 C52 F23 103(3) . . ?
F24 C52 C51 111(2) . . ?
C46 C53 H53 118.4 . . ?
C51 C53 C46 123(3) . . ?
C51 C53 H53 118.4 . . ?
C55 C54 C61 116(3) . . ?
C55 C54 B1 122(2) . . ?
C61 C54 B1 121(3) . . ?
C54 C55 H55 117.5 . . ?
C54 C55 C56 125(3) . . ?
C56 C55 H55 117.5 . . ?
C55 C56 C57 125(3) . . ?
C55 C56 C58 117(3) . . ?
C58 C56 C57 117(2) . . ?
F25 C57 C56 113(3) . . ?
F26 C57 F25 108(3) . . ?
F26 C57 C56 110(3) . . ?
F27 C57 F25 114(3) . . ?
F27 C57 F26 100(3) . . ?
F27 C57 C56 111(3) . . ?
C56 C58 H58 120.2 . . ?
C56 C58 C59 120(3) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 C60 120(3) . . ?
C61 C59 C58 121(3) . . ?
C61 C59 C60 119(3) . . ?
F28 C60 F29 125(5) . . ?
F28 C60 F30 85(5) . . ?
F28 C60 C59 115(3) . . ?
F28 C60 F29A 109(5) . . ?
F28 C60 F30A 112(5) . . ?
F29 C60 F30 101(6) . . ?
F29 C60 C59 115(5) . . ?
F30 C60 C59 109(5) . . ?
F29A C60 C59 108(5) . . ?
F29A C60 F30A 93(6) . . ?
F30A C60 C59 118(5) . . ?
C54 C61 C59 120(3) . . ?
C54 C61 H61 119.8 . . ?
C59 C61 H61 119.8 . . ?
C63 C62 C69 117(3) . . ?
C63 C62 B1 126(2) . . ?
C69 C62 B1 115(2) . . ?
C62 C63 H63 118.9 . . ?
C62 C63 C64 122(3) . . ?
C64 C63 H63 118.9 . . ?
C63 C64 C65 119(2) . . ?
C63 C64 C66 119(3) . . ?
C66 C64 C65 120(2) . . ?
F31 C65 F32 110(3) . . ?
F31 C65 F33 103(3) . . ?
F31 C65 C64 114(2) . . ?
F32 C65 F33 105(3) . . ?
F32 C65 C64 114(3) . . ?
F33 C65 C64 110(3) . . ?
C64 C66 H66 122.0 . . ?
C67 C66 C64 116(3) . . ?
C67 C66 H66 122.0 . . ?
C66 C67 C68 118(2) . . ?
C69 C67 C66 123(3) . . ?
C69 C67 C68 118(2) . . ?
F34 C68 F36 109(3) . . ?
F34 C68 C67 115(2) . . ?
F35 C68 F34 100(3) . . ?
F35 C68 F36 104(3) . . ?
F35 C68 C67 111(3) . . ?
F36 C68 C67 116(3) . . ?
C62 C69 H69 120.7 . . ?
C67 C69 C62 119(3) . . ?
C67 C69 H69 120.7 . . ?
C71 C70 C77 120(4) . . ?
C71 C70 B1 116(3) . . ?
C77 C70 B1 123(3) . . ?
C70 C71 C72 118(4) . . ?
C71 C72 C73 124(4) . . ?
C74 C72 C71 122(4) . . ?
C74 C72 C73 114(3) . . ?
F37 C73 F38 127(6) . . ?
F37 C73 F39 90(5) . . ?
F37 C73 C72 108(4) . . ?
F38 C73 F39 109(6) . . ?
F38 C73 C72 111(6) . . ?
F39 C73 C72 109(6) . . ?
F39A C73 C72 116(5) . . ?
F39A C73 F38A 88(6) . . ?
F38A C73 C72 112(6) . . ?
C72 C74 H74 120.5 . . ?
C75 C74 C72 119(4) . . ?
C75 C74 H74 120.5 . . ?
C74 C75 C76 125(3) . . ?
C74 C75 C77 120(4) . . ?
C77 C75 C76 115(3) . . ?
F40 C76 F41 102(3) . . ?
F40 C76 F42 106(3) . . ?
F40 C76 C75 112(3) . . ?
F41 C76 C75 116(3) . . ?
F42 C76 F41 106(3) . . ?
F42 C76 C75 114(3) . . ?
C70 C77 H77 120.0 . . ?
C75 C77 C70 120(3) . . ?
C75 C77 H77 120.0 . . ?
C46 B1 C54 110(2) . . ?
C46 B1 C62 105(2) . . ?
C46 B1 C70 103(3) . . ?
C54 B1 C62 110(2) . . ?
C54 B1 C70 112(2) . . ?
C62 B1 C70 117(2) . . ?

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 S1 C1 S3 176(3) . . . . ?
Pt1 S1 C1 C2 -5(5) . . . . ?
Pt1 S2 C2 S4 -174(2) . . . . ?
Pt1 S2 C2 C1 3(5) . . . . ?
Pt1 P1 O1 C4 110(3) . . . . ?
Pt1 P1 O2 C11 39(3) . . . . ?
Pt1 P1 O3 C18 -50(4) . . . . ?
Pt1 P2 O4 C25 -45(3) . . . . ?
Pt1 P2 O5 C32 -179(3) . . . . ?
Pt1 P2 O6 C39 -52(3) . . . . ?
S1 C1 C2 S2 1(7) . . . . ?
S1 C1 C2 S4 178(3) . . . . ?
S3 C1 C2 S2 -180(3) . . . . ?
S3 C1 C2 S4 -3(5) . . . . ?
P1 O1 C4 C5 -102(4) . . . . ?
P1 O1 C4 C10 69(5) . . . . ?
P1 O2 C11 C12 45(6) . . . . ?
P1 O2 C11 C17 -142(4) . . . . ?
P1 O3 C18 C19 176(3) . . . . ?
P1 O3 C18 C24 1(6) . . . . ?
P2 O4 C25 C26 95(4) . . . . ?
P2 O4 C25 C31 -89(4) . . . . ?
P2 O5 C32 C33 -3(6) . . . . ?
P2 O5 C32 C38 -179(3) . . . . ?
P2 O6 C39 C40 135(3) . . . . ?
P2 O6 C39 C45 -45(5) . . . . ?
O1 P1 O2 C11 -87(3) . . . . ?
O1 P1 O3 C18 80(4) . . . . ?
O1 C4 C5 C6 175(4) . . . . ?
O1 C4 C10 C9 -177(4) . . . . ?
O2 P1 O1 C4 -122(3) . . . . ?
O2 P1 O3 C18 -174(4) . . . . ?
O2 C11 C12 C13 170(4) . . . . ?
O2 C11 C17 C16 -179(4) . . . . ?
O3 P1 O1 C4 -22(3) . . . . ?
O3 P1 O2 C11 164(3) . . . . ?
O3 C18 C19 C20 -175(4) . . . . ?
O3 C18 C24 C23 179(4) . . . . ?
O4 P2 O5 C32 -52(4) . . . . ?
O4 P2 O6 C39 -177(3) . . . . ?
O4 C25 C26 C27 177(3) . . . . ?
O4 C25 C31 C30 -177(3) . . . . ?
O5 P2 O4 C25 -170(3) . . . . ?
O5 P2 O6 C39 79(3) . . . . ?
O5 C32 C33 C34 170(4) . . . . ?
O5 C32 C38 C37 173(4) . . . . ?
O6 P2 O4 C25 78(3) . . . . ?
O6 P2 O5 C32 50(4) . . . . ?
O6 C39 C40 C41 179(4) . . . . ?
O6 C39 C45 C44 180(4) . . . . ?
C1 S3 C3 S4 -2(4) . . . . ?
C1 S3 C3 C3 180(5) . . . 2_666 ?
C2 S4 C3 S3 0(3) . . . . ?
C2 S4 C3 C3 179(5) . . . 2_666 ?
C3 S3 C1 S1 -178(3) . . . . ?
C3 S3 C1 C2 3(4) . . . . ?
C3 S4 C2 S2 179(3) . . . . ?
C3 S4 C2 C1 2(4) . . . . ?
C4 C5 C6 C7 4(7) . . . . ?
C5 C4 C10 C9 -6(7) . . . . ?
C5 C6 C7 C8 177(4) . . . . ?
C5 C6 C7 C9 -9(7) . . . . ?
C6 C7 C8 F1 103(4) . . . . ?
C6 C7 C8 F2 -141(4) . . . . ?
C6 C7 C8 F3 -19(6) . . . . ?
C6 C7 C9 C10 7(8) . . . . ?
C7 C9 C10 C4 1(7) . . . . ?
C8 C7 C9 C10 180(4) . . . . ?
C9 C7 C8 F1 -71(5) . . . . ?
C9 C7 C8 F2 46(6) . . . . ?
C9 C7 C8 F3 167(4) . . . . ?
C10 C4 C5 C6 4(8) . . . . ?
C11 C12 C13 C14 10(7) . . . . ?
C12 C11 C17 C16 -6(8) . . . . ?
C12 C13 C14 C15 179(4) . . . . ?
C12 C13 C14 C16 -11(7) . . . . ?
C13 C14 C15 F4 -45(6) . . . . ?
C13 C14 C15 F5 -170(5) . . . . ?
C13 C14 C15 F6 -110(5) . . . . ?
C13 C14 C15 F6A -8(6) . . . . ?
C13 C14 C15 F4A 79(5) . . . . ?
C13 C14 C15 F4B 146(6) . . . . ?
C13 C14 C16 C17 4(7) . . . . ?
C14 C16 C17 C11 5(7) . . . . ?
C15 C14 C16 C17 174(4) . . . . ?
C16 C14 C15 F4 144(6) . . . . ?
C16 C14 C15 F5 20(6) . . . . ?
C16 C14 C15 F6 79(5) . . . . ?
C16 C14 C15 F6A -179(5) . . . . ?
C16 C14 C15 F4A -92(5) . . . . ?
C16 C14 C15 F4B -25(7) . . . . ?
C17 C11 C12 C13 -2(8) . . . . ?
C18 C19 C20 C21 -6(7) . . . . ?
C19 C18 C24 C23 4(7) . . . . ?
C19 C20 C21 C22 178(4) . . . . ?
C19 C20 C21 C23 6(8) . . . . ?
C20 C21 C22 F7 -88(5) . . . . ?
C20 C21 C22 F8 154(5) . . . . ?
C20 C21 C22 F9 32(6) . . . . ?
C20 C21 C23 C24 -2(8) . . . . ?
C21 C23 C24 C18 -3(7) . . . . ?
C22 C21 C23 C24 -174(4) . . . . ?
C23 C21 C22 F7 84(5) . . . . ?
C23 C21 C22 F8 -34(6) . . . . ?
C23 C21 C22 F9 -156(5) . . . . ?
C24 C18 C19 C20 1(7) . . . . ?
C25 C26 C27 C28 -3(6) . . . . ?
C26 C25 C31 C30 -1(6) . . . . ?
C26 C27 C28 C29 -175(4) . . . . ?
C26 C27 C28 C30 5(6) . . . . ?
C27 C28 C29 F13 171(4) . . . . ?
C27 C28 C29 F14 69(6) . . . . ?
C27 C28 C29 F15 -33(7) . . . . ?
C27 C28 C29 F14A 45(7) . . . . ?
C27 C28 C29 F15A -89(6) . . . . ?
C27 C28 C30 C31 -5(6) . . . . ?
C28 C30 C31 C25 3(6) . . . . ?
C29 C28 C30 C31 175(4) . . . . ?
C30 C28 C29 F13 -9(6) . . . . ?
C30 C28 C29 F14 -111(6) . . . . ?
C30 C28 C29 F15 147(6) . . . . ?
C30 C28 C29 F14A -135(5) . . . . ?
C30 C28 C29 F15A 91(6) . . . . ?
C31 C25 C26 C27 1(6) . . . . ?
C32 C33 C34 C35 33(7) . . . . ?
C33 C32 C38 C37 -1(8) . . . . ?
C33 C34 C35 C36 158(5) . . . . ?
C33 C34 C35 C37 -32(7) . . . . ?
C34 C35 C36 F10 -9(7) . . . . ?
C34 C35 C36 F11 -127(5) . . . . ?
C34 C35 C36 F12 113(6) . . . . ?
C34 C35 C37 C38 8(7) . . . . ?
C35 C37 C38 C32 5(7) . . . . ?
C36 C35 C37 C38 -180(4) . . . . ?
C37 C35 C36 F10 -179(4) . . . . ?
C37 C35 C36 F11 64(5) . . . . ?
C37 C35 C36 F12 -56(5) . . . . ?
C38 C32 C33 C34 -15(7) . . . . ?
C39 C40 C41 C42 4(6) . . . . ?
C40 C39 C45 C44 0(7) . . . . ?
C40 C41 C42 C43 179(4) . . . . ?
C40 C41 C42 C44 -6(6) . . . . ?
C41 C42 C43 F16 -14(6) . . . . ?
C41 C42 C43 F17 -135(4) . . . . ?
C41 C42 C43 F18 107(4) . . . . ?
C41 C42 C44 C45 5(7) . . . . ?
C42 C44 C45 C39 -1(7) . . . . ?
C43 C42 C44 C45 180(4) . . . . ?
C44 C42 C43 F16 171(4) . . . . ?
C44 C42 C43 F17 50(5) . . . . ?
C44 C42 C43 F18 -68(5) . . . . ?
C45 C39 C40 C41 -1(7) . . . . ?
C46 C47 C48 C49 173(4) . . . . ?
C46 C47 C48 C50 0(7) . . . . ?
C47 C46 C53 C51 -2(6) . . . . ?
C47 C46 B1 C54 -157(4) . . . . ?
C47 C46 B1 C62 -39(5) . . . . ?
C47 C46 B1 C70 84(5) . . . . ?
C47 C48 C49 F19 163(4) . . . . ?
C47 C48 C49 F20 -79(5) . . . . ?
C47 C48 C49 F21 39(5) . . . . ?
C47 C48 C50 C51 -3(7) . . . . ?
C48 C50 C51 C52 178(4) . . . . ?
C48 C50 C51 C53 3(7) . . . . ?
C49 C48 C50 C51 -175(4) . . . . ?
C50 C48 C49 F19 -25(6) . . . . ?
C50 C48 C49 F20 93(5) . . . . ?
C50 C48 C49 F21 -149(4) . . . . ?
C50 C51 C52 F22 24(5) . . . . ?
C50 C51 C52 F23 -96(4) . . . . ?
C50 C51 C52 F24 150(4) . . . . ?
C50 C51 C53 C46 -1(7) . . . . ?
C52 C51 C53 C46 -175(4) . . . . ?
C53 C46 C47 C48 2(7) . . . . ?
C53 C46 B1 C54 29(5) . . . . ?
C53 C46 B1 C62 147(4) . . . . ?
C53 C46 B1 C70 -90(4) . . . . ?
C53 C51 C52 F22 -161(4) . . . . ?
C53 C51 C52 F23 79(5) . . . . ?
C53 C51 C52 F24 -35(5) . . . . ?
C54 C55 C56 C57 -176(4) . . . . ?
C54 C55 C56 C58 -2(7) . . . . ?
C55 C54 C61 C59 -1(7) . . . . ?
C55 C54 B1 C46 55(5) . . . . ?
C55 C54 B1 C62 -59(5) . . . . ?
C55 C54 B1 C70 169(4) . . . . ?
C55 C56 C57 F25 -143(5) . . . . ?
C55 C56 C57 F26 -23(6) . . . . ?
C55 C56 C57 F27 87(5) . . . . ?
C55 C56 C58 C59 4(7) . . . . ?
C56 C58 C59 C60 177(4) . . . . ?
C56 C58 C59 C61 -4(7) . . . . ?
C57 C56 C58 C59 178(4) . . . . ?
C58 C56 C57 F25 42(5) . . . . ?
C58 C56 C57 F26 163(4) . . . . ?
C58 C56 C57 F27 -87(4) . . . . ?
C58 C59 C60 F28 18(7) . . . . ?
C58 C59 C60 F29 -137(6) . . . . ?
C58 C59 C60 F30 111(6) . . . . ?
C58 C59 C60 F29A -103(6) . . . . ?
C58 C59 C60 F30A 153(6) . . . . ?
C58 C59 C61 C54 3(7) . . . . ?
C60 C59 C61 C54 -178(4) . . . . ?
C61 C54 C55 C56 0(7) . . . . ?
C61 C54 B1 C46 -133(4) . . . . ?
C61 C54 B1 C62 112(4) . . . . ?
C61 C54 B1 C70 -20(5) . . . . ?
C61 C59 C60 F28 -161(5) . . . . ?
C61 C59 C60 F29 44(7) . . . . ?
C61 C59 C60 F30 -68(6) . . . . ?
C61 C59 C60 F29A 78(6) . . . . ?
C61 C59 C60 F30A -26(7) . . . . ?
C62 C63 C64 C65 -176(4) . . . . ?
C62 C63 C64 C66 17(8) . . . . ?
C63 C62 C69 C67 13(7) . . . . ?
C63 C62 B1 C46 -120(5) . . . . ?
C63 C62 B1 C54 -2(6) . . . . ?
C63 C62 B1 C70 127(5) . . . . ?
C63 C64 C65 F31 18(6) . . . . ?
C63 C64 C65 F32 -109(4) . . . . ?
C63 C64 C65 F33 133(4) . . . . ?
C63 C64 C66 C67 -16(7) . . . . ?
C64 C66 C67 C68 -174(4) . . . . ?
C64 C66 C67 C69 15(7) . . . . ?
C65 C64 C66 C67 177(4) . . . . ?
C66 C64 C65 F31 -175(4) . . . . ?
C66 C64 C65 F32 58(5) . . . . ?
C66 C64 C65 F33 -60(5) . . . . ?
C66 C67 C68 F34 23(6) . . . . ?
C66 C67 C68 F35 135(4) . . . . ?
C66 C67 C68 F36 -107(4) . . . . ?
C66 C67 C69 C62 -14(8) . . . . ?
C68 C67 C69 C62 175(4) . . . . ?
C69 C62 C63 C64 -15(7) . . . . ?
C69 C62 B1 C46 77(4) . . . . ?
C69 C62 B1 C54 -166(4) . . . . ?
C69 C62 B1 C70 -37(5) . . . . ?
C69 C67 C68 F34 -165(4) . . . . ?
C69 C67 C68 F35 -53(5) . . . . ?
C69 C67 C68 F36 66(5) . . . . ?
C70 C71 C72 C73 -171(5) . . . . ?
C70 C71 C72 C74 2(9) . . . . ?
C71 C70 C77 C75 12(7) . . . . ?
C71 C70 B1 C46 -151(3) . . . . ?
C71 C70 B1 C54 92(4) . . . . ?
C71 C70 B1 C62 -36(5) . . . . ?
C71 C72 C73 F37 -49(8) . . . . ?
C71 C72 C73 F38 94(8) . . . . ?
C71 C72 C73 F39 -146(7) . . . . ?
C71 C72 C73 F39A 141(7) . . . . ?
C71 C72 C73 F38A 42(9) . . . . ?
C71 C72 C74 C75 0(9) . . . . ?
C72 C74 C75 C76 180(5) . . . . ?
C72 C74 C75 C77 4(7) . . . . ?
C73 C72 C74 C75 173(5) . . . . ?
C74 C72 C73 F37 137(5) . . . . ?
C74 C72 C73 F38 -80(8) . . . . ?
C74 C72 C73 F39 41(8) . . . . ?
C74 C72 C73 F39A -33(9) . . . . ?
C74 C72 C73 F38A -131(7) . . . . ?
C74 C75 C76 F40 8(5) . . . . ?
C74 C75 C76 F41 125(4) . . . . ?
C74 C75 C76 F42 -112(5) . . . . ?
C74 C75 C77 C70 -10(6) . . . . ?
C76 C75 C77 C70 174(4) . . . . ?
C77 C70 C71 C72 -7(7) . . . . ?
C77 C70 B1 C46 41(4) . . . . ?
C77 C70 B1 C54 -76(5) . . . . ?
C77 C70 B1 C62 156(4) . . . . ?
C77 C75 C76 F40 -176(4) . . . . ?
C77 C75 C76 F41 -60(4) . . . . ?
C77 C75 C76 F42 63(5) . . . . ?
B1 C46 C47 C48 -173(4) . . . . ?
B1 C46 C53 C51 174(4) . . . . ?
B1 C54 C55 C56 172(4) . . . . ?
B1 C54 C61 C59 -173(4) . . . . ?
B1 C62 C63 C64 -179(4) . . . . ?
B1 C62 C69 C67 178(4) . . . . ?
B1 C70 C71 C72 -176(4) . . . . ?
B1 C70 C77 C75 179(3) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT058_1868_nelanderson2   
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: See above.
;
_vrf_PLAT059_1868_nelanderson2   
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: See above.
;
_vrf_PLAT082_1868_nelanderson2   
;
PROBLEM: High R1 Value ..................................       0.22 Report
RESPONSE: See above.
;
_vrf_PLAT084_1868_nelanderson2   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.55 Report
RESPONSE: See above.
;
_vrf_PLAT234_1868_nelanderson2   
;
PROBLEM: Large Hirshfeld Difference F15      --C29      .       0.26 Ang.  
RESPONSE: See above.
;
_vrf_PLAT342_1868_nelanderson2   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04974 Ang.  
RESPONSE: See above.
;
_vrf_PLAT369_1868_nelanderson2   
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C3       - C3_a     .       1.67 Ang.  
RESPONSE: See above.
;
_vrf_PLAT971_1868_nelanderson2   
;
PROBLEM: Check Calcd Resid. Dens.  1.60Ang From C17             6.56 eA-3  
RESPONSE: See above.
;
_vrf_PLAT972_1868_nelanderson2   
;
PROBLEM: Check Calcd Resid. Dens.  1.52Ang From F30A           -2.75 eA-3  
RESPONSE: See above.
;
_vrf_PLAT973_1868_nelanderson2   
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       5.46 eA-3  
RESPONSE: See above.
;
_vrf_PLAT976_1868_nelanderson2   
;
PROBLEM: Check Calcd Resid. Dens.  0.73Ang From O3      .      -1.52 eA-3  
RESPONSE: See above.
;
# start Validation Reply Form
_vrf_THETM01_1868_nelanderson2   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This crystal was significantly disordered (particularly the 
BArF4 counter anions) and data was further complicated by the presence
 of multiple thin crystal plates interfering with clean diffraction.
 Additionally, Pt atoms in particular have such large amounts of
 electron density that the spurious peaks around them are 
responsible for a number of alerts (as well as around the attached
 ligands). This was a very low quality crystal and is being used
 solely for connectivity confirmation. Bond lengths and
other experimental details are likely not trustworthy.
;
####################################################################### 
# 
# 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_1866_nel_anderson1
_database_code_depnum_ccdc_archive 'CCDC 2377390'
loop_
_audit_author_name
_audit_author_address
'Sophie Anferov'
;Uchicago
United States of America
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-08-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            '[((P(OPh3)2)Pt)2Ttftt](BArF4)2'
_chemical_name_systematic        
'(μ-2-[4,5-bis(sulfanyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dithiolato diradical dication)-bis[(triphenylphosphite)]-di-platinum(ii) bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]borate)'
_chemical_formula_moiety         'C78 H60 O12 P4 Pt2 S8, 2(C32 H12 B F24)'
_chemical_formula_sum            'C142 H84 B2 F48 O12 P4 Pt2 S8'
_chemical_formula_weight         3686.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.3397(12)
_cell_length_b                   24.6986(18)
_cell_length_c                   18.9907(14)
_cell_angle_alpha                90
_cell_angle_beta                 116.819(2)
_cell_angle_gamma                90
_cell_volume                     7258.2(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.743
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0927 before and 0.0763 after correction.
The Ratio of minimum to maximum transmission is 0.8737.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3636
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            111620
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.721
_diffrn_reflns_theta_max         24.721
_diffrn_reflns_theta_min         2.040
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            
;
Charge-Integrating Pixel Array Detector (CPADs)
;
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7652
_reflns_number_total             12350
_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       'SAINT V.8.40B (Bruker AXS LLC., 2019)'
_computing_data_collection       'APEX4 v.2022.10-0 (Bruker AXS LLC., 2022)'
_computing_data_reduction        'SAINT V.8.40B (Bruker AXS LLC., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL-2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         4.299
_refine_diff_density_min         -2.296
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         12350
_refine_ls_number_restraints     585
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.159
_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)+(0.1255P)²+65.2937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2677
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 F9-C51 \\sim F8-C51 \\sim F7-C51 \\sim F10-C54 \\sim F12-C54 \\sim F11-C54
\\sim F5-C46 \\sim F4-C46 \\sim F6-
 C46 \\sim F3-C43 \\sim F1-C43 \\sim F2-C43 \\sim F20-C67 \\sim F21-C67 \\sim
F19-C67 \\sim F22-C70 \\sim F23-
 C70 \\sim F24-C70 \\sim F15-C59 \\sim F14-C59 \\sim F13-C59 \\sim F18-C62
\\sim F16-C62 \\sim F17-C62
 with sigma of 0.005
 C43-C42 \\sim C67-C66 \\sim C46-C45 \\sim C54-C53 \\sim C51-C50 \\sim C59-C58
\\sim C62-C61 \\sim C70-C69
 with sigma of 0.005
 C71-C64 \\sim C71-C69 \\sim C69-C68 \\sim C68-C66 \\sim C66-C65 \\sim C65-C64
\\sim C55-C48 \\sim C55-C53
 \\sim C53-C52 \\sim C52-C50 \\sim C50-C49 \\sim C49-C48 \\sim C47-C40 \\sim
C47-C45 \\sim C45-C44 \\sim C44-
 C42 \\sim C42-C41 \\sim C41-C40 \\sim C58-C57 \\sim C60-C58 \\sim C61-C60
\\sim C63-C61 \\sim C63-C56 ~
 C57-C56
 with sigma of 0.005
 F13-C59 \\sim F13A-C59
 with sigma of 0.02
 F14-C59 \\sim F14A-C59
 with sigma of 0.02
 F4-C46 \\sim F4A-C46
 with sigma of 0.02
 F5-C46 \\sim F5A-C46
 with sigma of 0.02
 F6-C46 \\sim F6A-C46
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C71) = Uanis(C65) = Uanis(C41) = Uanis(C47) = Uanis(C63) = Uanis(C57) =
Uanis(C55) = Uanis(C49)
Uanis(F13A) = Uanis(F13) = Uanis(F14A) = Uanis(F14) = Uanis(F25) = Uanis(F2) =
Uanis(F3) = Uanis(F26) = Uanis(F4A) = Uanis(F5A) = Uanis(F6) = Uanis(F6A) =
Uanis(F4) = Uanis(F5) = Uanis(F1) = Uanis(F17) = Uanis(F15)
3. Others
 Sof(F14A)=Sof(F13A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=FVAR(1)
 Sof(F5A)=Sof(F6A)=Sof(F4A)=1-FVAR(2)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(2)
 Fixed Sof: F2(0.5) F3(0.5) F25(0.5) F26(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C44(H44),
  C47(H47), C49(H49), C52(H52), C55(H55), C57(H57), C60(H60), C63(H63),
 C65(H65), C68(H68), C71(H71), C18A(H18A)
;
_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 1.33655(3) 0.62631(2) 1.07069(3) 0.0355(2) Uani 1 1 d . . . . .
S1 S 1.24474(17) 0.62291(13) 1.12965(17) 0.0329(7) Uani 1 1 d . . . . .
S2 S 1.23183(19) 0.58287(14) 0.96016(18) 0.0414(8) Uani 1 1 d . . . . .
S3 S 1.08513(19) 0.55677(14) 1.08747(17) 0.0385(7) Uani 1 1 d . . . . .
S4 S 1.07693(19) 0.52018(14) 0.94045(17) 0.0382(7) Uani 1 1 d . . . . .
P1 P 1.42467(18) 0.62495(12) 1.01336(17) 0.0278(6) Uani 1 1 d . . . . .
P2 P 1.43924(19) 0.66580(14) 1.17834(18) 0.0354(7) Uani 1 1 d . . . . .
O1 O 1.4799(5) 0.6784(3) 1.0287(4) 0.0354(19) Uani 1 1 d . . . . .
O2 O 1.3798(5) 0.6152(3) 0.9212(5) 0.038(2) Uani 1 1 d . . . . .
O3 O 1.4933(5) 0.5788(3) 1.0405(5) 0.044(2) Uani 1 1 d . . . . .
O4 O 1.4486(5) 0.7284(3) 1.1781(5) 0.039(2) Uani 1 1 d . . . . .
O5 O 1.5310(5) 0.6439(4) 1.1948(5) 0.040(2) Uani 1 1 d . . . . .
O6 O 1.4321(5) 0.6593(4) 1.2581(5) 0.041(2) Uani 1 1 d . . . . .
C1 C 1.0348(8) 0.5166(6) 1.0059(7) 0.043(3) Uani 1 1 d . . . . .
C2 C 1.1604(7) 0.5635(5) 0.9950(7) 0.036(3) Uani 1 1 d . . . . .
C3 C 1.1646(7) 0.5806(5) 1.0663(7) 0.036(3) Uani 1 1 d . . . . .
C4 C 1.5405(7) 0.6870(5) 0.9974(7) 0.038(3) Uani 1 1 d . . . . .
C5 C 1.5155(8) 0.7140(6) 0.9283(8) 0.049(3) Uani 1 1 d . . . . .
H5 H 1.457208 0.725376 0.898924 0.059 Uiso 1 1 calc R U . . .
C6 C 1.5762(9) 0.7247(7) 0.9010(9) 0.062(4) Uani 1 1 d . . . . .
H6 H 1.559387 0.742366 0.851768 0.075 Uiso 1 1 calc R U . . .
C7 C 1.6605(9) 0.7096(7) 0.9459(9) 0.061(4) Uani 1 1 d . . . . .
H7 H 1.702304 0.717551 0.928008 0.073 Uiso 1 1 calc R U . . .
C8 C 1.6859(8) 0.6826(7) 1.0177(8) 0.055(4) Uani 1 1 d . . . . .
H8 H 1.744837 0.673135 1.048795 0.066 Uiso 1 1 calc R U . . .
C9 C 1.6257(8) 0.6697(6) 1.0432(8) 0.048(3) Uani 1 1 d . . . . .
H9 H 1.641268 0.649761 1.090468 0.057 Uiso 1 1 calc R U . . .
C10 C 1.3123(8) 0.6461(6) 0.8639(7) 0.041(3) Uani 1 1 d . . . . .
C11 C 1.2937(8) 0.6981(6) 0.8785(8) 0.046(3) Uani 1 1 d . . . . .
H11 H 1.325883 0.714559 0.928601 0.055 Uiso 1 1 calc R U . . .
C12 C 1.2268(9) 0.7254(7) 0.8183(9) 0.060(4) Uani 1 1 d . . . . .
H12 H 1.213243 0.761362 0.826648 0.072 Uiso 1 1 calc R U . . .
C13 C 1.1806(10) 0.7014(9) 0.7475(10) 0.070(5) Uani 1 1 d . . . . .
H13 H 1.135301 0.720890 0.706540 0.084 Uiso 1 1 calc R U . . .
C14 C 1.1983(10) 0.6490(9) 0.7337(9) 0.074(5) Uani 1 1 d . . . . .
H14 H 1.164408 0.632226 0.684155 0.088 Uiso 1 1 calc R U . . .
C15 C 1.2666(9) 0.6210(6) 0.7935(7) 0.049(3) Uani 1 1 d . . . . .
H15 H 1.280727 0.585155 0.785073 0.059 Uiso 1 1 calc R U . . .
C16 C 1.4871(8) 0.5297(5) 1.0783(7) 0.038(3) Uani 1 1 d . . . . .
C17 C 1.4174(9) 0.4970(6) 1.0401(9) 0.050(3) Uani 1 1 d . . . . .
H17 H 1.373408 0.506148 0.989238 0.060 Uiso 1 1 calc R U . . .
C19 C 1.4743(19) 0.4359(9) 1.1452(16) 0.098(8) Uani 1 1 d . . . . .
H19 H 1.468612 0.402866 1.168178 0.118 Uiso 1 1 calc R U . . .
C20 C 1.5497(18) 0.4691(9) 1.1852(11) 0.096(8) Uani 1 1 d . . . . .
H20 H 1.595175 0.458485 1.234548 0.116 Uiso 1 1 calc R U . . .
C21 C 1.5540(10) 0.5175(7) 1.1493(8) 0.057(4) Uani 1 1 d . . . . .
H21 H 1.602119 0.541093 1.173708 0.069 Uiso 1 1 calc R U . . .
C22 C 1.3794(8) 0.7609(5) 1.1239(7) 0.041(3) Uani 1 1 d . . . . .
C23 C 1.3922(8) 0.7874(5) 1.0662(7) 0.041(3) Uani 1 1 d . . . . .
H23 H 1.444854 0.784173 1.062387 0.049 Uiso 1 1 calc R U . . .
C24 C 1.3244(11) 0.8193(7) 1.0137(8) 0.063(4) Uani 1 1 d . . . . .
H24 H 1.331336 0.838577 0.973605 0.075 Uiso 1 1 calc R U . . .
C25 C 1.2478(10) 0.8235(6) 1.0182(8) 0.057(4) Uani 1 1 d . . . . .
H25 H 1.201348 0.844320 0.980646 0.069 Uiso 1 1 calc R U . . .
C26 C 1.2399(9) 0.7971(6) 1.0784(9) 0.056(4) Uani 1 1 d . . . . .
H26 H 1.187810 0.800616 1.082946 0.067 Uiso 1 1 calc R U . . .
C27 C 1.3049(8) 0.7658(6) 1.1316(8) 0.046(3) Uani 1 1 d . . . . .
H27 H 1.298698 0.747923 1.172999 0.056 Uiso 1 1 calc R U . . .
C28 C 1.6123(7) 0.6654(6) 1.2506(7) 0.042(3) Uani 1 1 d . . . . .
C29 C 1.6462(9) 0.7096(6) 1.2313(8) 0.053(4) Uani 1 1 d . . . . .
H29 H 1.613761 0.727961 1.182813 0.064 Uiso 1 1 calc R U . . .
C30 C 1.7280(9) 0.7275(7) 1.2830(10) 0.066(5) Uani 1 1 d . . . . .
H30 H 1.752066 0.758294 1.270190 0.080 Uiso 1 1 calc R U . . .
C31 C 1.7740(9) 0.7007(9) 1.3522(10) 0.078(6) Uani 1 1 d . . . . .
H31 H 1.830812 0.712521 1.386818 0.093 Uiso 1 1 calc R U . . .
C32 C 1.7391(11) 0.6559(8) 1.3734(9) 0.073(5) Uani 1 1 d . . . . .
H32 H 1.771306 0.638003 1.422358 0.088 Uiso 1 1 calc R U . . .
C33 C 1.6554(9) 0.6380(7) 1.3209(7) 0.057(4) Uani 1 1 d . . . . .
H33 H 1.629634 0.607967 1.333478 0.068 Uiso 1 1 calc R U . . .
C34 C 1.4167(8) 0.6101(6) 1.2878(8) 0.044(3) Uani 1 1 d . . . . .
C35 C 1.4335(8) 0.5601(6) 1.2663(8) 0.044(3) Uani 1 1 d . . . . .
H35 H 1.459294 0.557029 1.231751 0.053 Uiso 1 1 calc R U . . .
C36 C 1.4126(10) 0.5149(7) 1.2953(9) 0.062(4) Uani 1 1 d . . . . .
H36 H 1.424409 0.480074 1.281237 0.075 Uiso 1 1 calc R U . . .
C37 C 1.3752(10) 0.5194(6) 1.3441(8) 0.057(4) Uani 1 1 d . . . . .
H37 H 1.361625 0.487554 1.364244 0.069 Uiso 1 1 calc R U . . .
C38 C 1.3560(9) 0.5699(6) 1.3655(8) 0.051(4) Uani 1 1 d . . . . .
H38 H 1.327851 0.572092 1.398214 0.061 Uiso 1 1 calc R U . . .
C39 C 1.3784(9) 0.6170(6) 1.3385(7) 0.044(3) Uani 1 1 d . . . . .
H39 H 1.368215 0.651884 1.353669 0.053 Uiso 1 1 calc R U . . .
F1 F 0.6304(5) 0.6878(3) 0.5928(5) 0.0707(10) Uani 1 1 d D . . . .
F2 F 0.5722(12) 0.6290(7) 0.6166(9) 0.0707(10) Uani 0.5 1 d D . P A 1
F3 F 0.5469(11) 0.6617(7) 0.4879(8) 0.0707(10) Uani 0.5 1 d D . P A 2
F4 F 0.5995(7) 0.4550(4) 0.4274(8) 0.0707(10) Uani 0.728(9) 1 d D . P B 1
F5 F 0.6316(8) 0.5097(5) 0.3609(6) 0.0707(10) Uani 0.728(9) 1 d D . P B 1
F6 F 0.7273(7) 0.4522(5) 0.4358(8) 0.0707(10) Uani 0.728(9) 1 d D . P B 1
F7 F 0.9091(6) 0.7719(3) 0.6375(4) 0.059(2) Uani 1 1 d D . . . .
F8 F 1.0047(5) 0.7848(3) 0.5970(5) 0.059(2) Uani 1 1 d D . . . .
F9 F 0.8730(5) 0.7725(3) 0.5142(4) 0.056(2) Uani 1 1 d D . . . .
F10 F 1.0367(6) 0.6288(3) 0.4358(5) 0.062(2) Uani 1 1 d D . . . .
F11 F 1.0976(6) 0.5666(5) 0.5208(5) 0.088(3) Uani 1 1 d D . . . .
F12 F 0.9680(5) 0.5570(3) 0.4346(5) 0.069(2) Uani 1 1 d D . . . .
F13 F 1.2258(10) 0.4725(9) 0.8652(8) 0.0707(10) Uani 0.520(17) 1 d D . P C 1
F14 F 1.2081(11) 0.4771(8) 0.7453(11) 0.0707(10) Uani 0.520(17) 1 d D . P C 1
F15 F 1.2101(5) 0.4026(3) 0.7846(6) 0.0707(10) Uani 1 1 d D . . . .
F16 F 0.8804(6) 0.3569(3) 0.7841(5) 0.062(2) Uani 1 1 d D . . . .
F17 F 0.9378(5) 0.3168(3) 0.7196(6) 0.0707(10) Uani 1 1 d D . . . .
F18 F 0.8223(5) 0.3638(3) 0.6595(5) 0.066(2) Uani 1 1 d D . . . .
F19 F 0.8289(5) 0.5985(4) 0.9724(4) 0.066(2) Uani 1 1 d D . . . .
F20 F 0.7295(5) 0.6212(3) 0.8573(6) 0.070(3) Uani 1 1 d D . . . .
F21 F 0.7744(5) 0.5390(3) 0.8818(5) 0.0515(19) Uani 1 1 d D . . . .
F22 F 1.0122(5) 0.7498(3) 0.8974(5) 0.062(2) Uani 1 1 d D . . . .
F23 F 1.0830(5) 0.6994(3) 0.9962(4) 0.065(2) Uani 1 1 d D . . . .
F24 F 1.1153(5) 0.7015(4) 0.9005(6) 0.077(3) Uani 1 1 d D . . . .
C40 C 0.8040(6) 0.5624(4) 0.6193(6) 0.037(3) Uani 1 1 d D . . . .
C41 C 0.7431(5) 0.6006(4) 0.6162(6) 0.0346(10) Uani 1 1 d D . . . .
H41 H 0.760275 0.627147 0.656617 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6582(6) 0.6015(5) 0.5563(6) 0.044(3) Uani 1 1 d D . . . .
C43 C 0.5949(6) 0.6406(4) 0.5595(7) 0.053(4) Uani 1 1 d D . . . .
C44 C 0.6318(7) 0.5645(4) 0.4943(6) 0.046(3) Uani 1 1 d D . . . .
H44 H 0.574477 0.564828 0.452776 0.056 Uiso 1 1 calc R U . . .
C45 C 0.6924(5) 0.5270(4) 0.4952(5) 0.039(3) Uani 1 1 d D . . . .
C46 C 0.6651(5) 0.4858(4) 0.4318(5) 0.046(3) Uani 1 1 d D . . . .
C47 C 0.7764(5) 0.5260(4) 0.5563(5) 0.0346(10) Uani 1 1 d D . . . .
H47 H 0.816003 0.499901 0.555086 0.042 Uiso 1 1 calc R U . . .
C48 C 0.9436(7) 0.6062(4) 0.6378(6) 0.037(3) Uani 1 1 d D . . . .
C49 C 0.9307(7) 0.6622(3) 0.6341(6) 0.0346(10) Uani 1 1 d D . . . .
H49 H 0.907255 0.677793 0.665978 0.042 Uiso 1 1 calc R U . . .
C50 C 0.9503(7) 0.6964(3) 0.5860(6) 0.039(3) Uani 1 1 d D . . . .
C51 C 0.9345(4) 0.7556(3) 0.5839(4) 0.045(3) Uani 1 1 d D . . . .
C52 C 0.9821(7) 0.6749(4) 0.5362(6) 0.040(3) Uani 1 1 d D . . . .
H52 H 0.995912 0.697632 0.503177 0.048 Uiso 1 1 calc R U . . .
C53 C 0.9930(7) 0.6189(3) 0.5367(6) 0.036(3) Uani 1 1 d D . . . .
C54 C 1.0233(5) 0.5937(3) 0.4827(4) 0.049(3) Uani 1 1 d D . . . .
C55 C 0.9747(7) 0.5858(4) 0.5869(6) 0.0346(10) Uani 1 1 d D . . . .
H55 H 0.983839 0.547938 0.586475 0.042 Uiso 1 1 calc R U . . .
C56 C 0.9542(5) 0.5092(4) 0.7085(6) 0.032(3) Uani 1 1 d D . . . .
C57 C 1.0435(5) 0.5036(4) 0.7377(6) 0.0346(10) Uani 1 1 d D . . . .
H57 H 1.076436 0.535145 0.741046 0.042 Uiso 1 1 calc R U . . .
C58 C 1.0871(5) 0.4545(3) 0.7621(7) 0.039(3) Uani 1 1 d D . . . .
C59 C 1.1822(6) 0.4514(4) 0.7930(6) 0.051(3) Uani 1 1 d D . . . .
C60 C 1.0407(5) 0.4076(4) 0.7591(7) 0.043(3) Uani 1 1 d D . . . .
H60 H 1.069251 0.373876 0.776590 0.051 Uiso 1 1 calc R U . . .
C61 C 0.9513(5) 0.4118(3) 0.7296(6) 0.037(3) Uani 1 1 d D . . . .
C62 C 0.8991(5) 0.3628(3) 0.7235(4) 0.039(3) Uani 1 1 d D . . . .
C63 C 0.9099(7) 0.4618(3) 0.7073(7) 0.0346(10) Uani 1 1 d D . . . .
H63 H 0.849485 0.463619 0.690749 0.042 Uiso 1 1 calc R U . . .
C64 C 0.9165(6) 0.5948(4) 0.7669(6) 0.032(3) Uani 1 1 d D . . . .
C65 C 0.8608(6) 0.5810(4) 0.7990(5) 0.0346(10) Uani 1 1 d D . . . .
H65 H 0.816812 0.554979 0.772294 0.042 Uiso 1 1 calc R U . . .
C66 C 0.8669(7) 0.6037(4) 0.8687(6) 0.041(3) Uani 1 1 d D . . . .
C67 C 0.8003(5) 0.5907(3) 0.8949(4) 0.053(4) Uani 1 1 d D . . . .
C68 C 0.9317(7) 0.6419(5) 0.9081(7) 0.051(4) Uani 1 1 d D . . . .
H68 H 0.937647 0.658167 0.955607 0.061 Uiso 1 1 calc R U . . .
C69 C 0.9876(7) 0.6555(4) 0.8761(6) 0.039(3) Uani 1 1 d D . . . .
C70 C 1.0482(5) 0.7006(3) 0.9173(4) 0.055(4) Uani 1 1 d D . . . .
C71 C 0.9831(6) 0.6316(4) 0.8072(5) 0.0346(10) Uani 1 1 d D . . . .
H71 H 1.024160 0.640235 0.788619 0.042 Uiso 1 1 calc R U . . .
B1 B 0.9074(9) 0.5679(6) 0.6851(9) 0.036(3) Uani 1 1 d . . . . .
F25 F 0.5375(11) 0.6161(7) 0.5733(13) 0.0707(10) Uani 0.5 1 d . . P A 2
F26 F 0.5221(11) 0.6465(8) 0.4937(12) 0.0707(10) Uani 0.5 1 d . . P A 1
F14A F 1.2192(11) 0.4952(7) 0.7826(15) 0.0707(10) Uani 0.480(17) 1 d D . P C 2
F13A F 1.2208(12) 0.4461(10) 0.8748(9) 0.0707(10) Uani 0.480(17) 1 d D . P C 2
F5A F 0.7174(17) 0.4935(13) 0.3951(18) 0.0707(10) Uani 0.272(9) 1 d D . P B 2
F6A F 0.693(2) 0.4367(9) 0.453(2) 0.0707(10) Uani 0.272(9) 1 d D . P B 2
F4A F 0.5897(16) 0.4932(14) 0.3703(16) 0.0707(10) Uani 0.272(9) 1 d D . P B 2
C18A C 1.4127(15) 0.4518(7) 1.0759(15) 0.088(6) Uani 1 1 d . . . . .
H18A H 1.362631 0.429766 1.050647 0.105 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 S1 2.325(3) . ?
Pt1 S2 2.327(3) . ?
Pt1 P1 2.241(3) . ?
Pt1 P2 2.240(3) . ?
S1 C3 1.720(12) . ?
S2 C2 1.715(12) . ?
S3 C1 1.710(13) . ?
S3 C3 1.706(11) . ?
S4 C1 1.706(12) . ?
S4 C2 1.720(12) . ?
P1 O1 1.579(8) . ?
P1 O2 1.580(9) . ?
P1 O3 1.558(9) . ?
P2 O4 1.556(9) . ?
P2 O5 1.573(9) . ?
P2 O6 1.583(9) . ?
O1 C4 1.436(13) . ?
O2 C10 1.410(15) . ?
O3 C16 1.437(14) . ?
O4 C22 1.424(14) . ?
O5 C28 1.430(14) . ?
O6 C34 1.415(16) . ?
C1 C1 1.39(2) 3_767 ?
C2 C3 1.389(17) . ?
C4 C5 1.355(17) . ?
C4 C9 1.401(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.37(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.40(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(19) . ?
C10 C15 1.359(18) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.35(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.38(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.40(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.359(18) . ?
C16 C21 1.358(18) . ?
C17 H17 0.9500 . ?
C17 C18A 1.33(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.44(3) . ?
C19 C18A 1.33(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.39(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(17) . ?
C22 C27 1.369(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.37(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.38(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.364(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.364(19) . ?
C28 C33 1.379(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.36(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.40(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.41(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(19) . ?
C34 C39 1.406(18) . ?
C35 H35 0.9500 . ?
C35 C36 1.36(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.35(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.40(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(18) . ?
C39 H39 0.9500 . ?
F1 C43 1.336(4) . ?
F2 C43 1.340(4) . ?
F3 C43 1.340(5) . ?
F4 C46 1.338(4) . ?
F5 C46 1.339(4) . ?
F6 C46 1.335(4) . ?
F7 C51 1.339(4) . ?
F8 C51 1.339(4) . ?
F9 C51 1.339(4) . ?
F10 C54 1.336(4) . ?
F11 C54 1.337(4) . ?
F12 C54 1.336(4) . ?
F13 C59 1.338(4) . ?
F14 C59 1.339(4) . ?
F15 C59 1.335(4) . ?
F16 C62 1.338(4) . ?
F17 C62 1.337(4) . ?
F18 C62 1.338(4) . ?
F19 C67 1.338(4) . ?
F20 C67 1.338(4) . ?
F21 C67 1.339(4) . ?
F22 C70 1.339(4) . ?
F23 C70 1.339(4) . ?
F24 C70 1.339(4) . ?
C40 C41 1.396(4) . ?
C40 C47 1.397(4) . ?
C40 B1 1.666(17) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(4) . ?
C42 C43 1.483(7) . ?
C42 C44 1.395(4) . ?
C43 F25 1.29(2) . ?
C43 F26 1.32(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(4) . ?
C45 C46 1.482(7) . ?
C45 C47 1.395(4) . ?
C46 F5A 1.385(18) . ?
C46 F6A 1.299(18) . ?
C46 F4A 1.315(18) . ?
C47 H47 0.9500 . ?
C48 C49 1.397(4) . ?
C48 C55 1.396(4) . ?
C48 B1 1.614(17) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(4) . ?
C50 C51 1.484(7) . ?
C50 C52 1.396(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.395(4) . ?
C53 C54 1.484(7) . ?
C53 C55 1.397(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.395(4) . ?
C56 C63 1.395(4) . ?
C56 B1 1.622(17) . ?
C57 H57 0.9500 . ?
C57 C58 1.395(4) . ?
C58 C59 1.483(7) . ?
C58 C60 1.395(4) . ?
C59 F14A 1.316(16) . ?
C59 F13A 1.392(16) . ?
C60 H60 0.9500 . ?
C60 C61 1.395(4) . ?
C61 C62 1.483(7) . ?
C61 C63 1.395(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.398(4) . ?
C64 C71 1.396(4) . ?
C64 B1 1.630(17) . ?
C65 H65 0.9500 . ?
C65 C66 1.396(4) . ?
C66 C67 1.485(7) . ?
C66 C68 1.397(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.398(4) . ?
C69 C70 1.488(7) . ?
C69 C71 1.405(4) . ?
C71 H71 0.9500 . ?
C18A H18A 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
S1 Pt1 S2 89.57(10) . . ?
P1 Pt1 S1 177.06(11) . . ?
P1 Pt1 S2 88.88(10) . . ?
P2 Pt1 S1 90.65(10) . . ?
P2 Pt1 S2 178.33(12) . . ?
P2 Pt1 P1 90.83(11) . . ?
C3 S1 Pt1 101.4(4) . . ?
C2 S2 Pt1 100.7(4) . . ?
C3 S3 C1 97.1(6) . . ?
C1 S4 C2 96.6(6) . . ?
O1 P1 Pt1 112.8(3) . . ?
O1 P1 O2 106.6(4) . . ?
O2 P1 Pt1 115.9(3) . . ?
O3 P1 Pt1 115.9(3) . . ?
O3 P1 O1 104.0(5) . . ?
O3 P1 O2 100.1(5) . . ?
O4 P2 Pt1 118.1(3) . . ?
O4 P2 O5 104.2(5) . . ?
O4 P2 O6 99.1(5) . . ?
O5 P2 Pt1 110.4(3) . . ?
O5 P2 O6 106.5(5) . . ?
O6 P2 Pt1 117.1(3) . . ?
C4 O1 P1 123.0(8) . . ?
C10 O2 P1 126.4(8) . . ?
C16 O3 P1 124.4(7) . . ?
C22 O4 P2 120.5(7) . . ?
C28 O5 P2 126.1(8) . . ?
C34 O6 P2 125.4(8) . . ?
S4 C1 S3 114.7(7) . . ?
C1 C1 S3 122.7(13) 3_767 . ?
C1 C1 S4 122.6(13) 3_767 . ?
S2 C2 S4 120.0(7) . . ?
C3 C2 S2 124.1(9) . . ?
C3 C2 S4 115.9(9) . . ?
S3 C3 S1 121.9(7) . . ?
C2 C3 S1 122.5(9) . . ?
C2 C3 S3 115.6(9) . . ?
C5 C4 O1 119.9(11) . . ?
C5 C4 C9 122.6(11) . . ?
C9 C4 O1 117.4(10) . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(13) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(14) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(13) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(13) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 H9 121.1 . . ?
C8 C9 C4 117.9(13) . . ?
C8 C9 H9 121.1 . . ?
C11 C10 O2 122.5(11) . . ?
C15 C10 O2 115.0(13) . . ?
C15 C10 C11 122.5(13) . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.2(14) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(16) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.1(15) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(15) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C14 118.4(15) . . ?
C10 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C17 C16 O3 118.9(11) . . ?
C21 C16 O3 117.5(12) . . ?
C21 C16 C17 123.5(13) . . ?
C16 C17 H17 120.9 . . ?
C18A C17 C16 118.2(17) . . ?
C18A C17 H17 120.9 . . ?
C20 C19 H19 120.4 . . ?
C18A C19 H19 120.4 . . ?
C18A C19 C20 119(2) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 117.9(18) . . ?
C21 C20 H20 121.0 . . ?
C16 C21 C20 117.8(17) . . ?
C16 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C23 C22 O4 117.2(11) . . ?
C27 C22 O4 120.1(12) . . ?
C27 C22 C23 122.7(12) . . ?
C22 C23 H23 121.6 . . ?
C22 C23 C24 116.8(12) . . ?
C24 C23 H23 121.6 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(13) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.5(14) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.7(14) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 H27 120.8 . . ?
C26 C27 C22 118.4(13) . . ?
C26 C27 H27 120.8 . . ?
C29 C28 O5 119.9(11) . . ?
C29 C28 C33 122.8(13) . . ?
C33 C28 O5 117.1(12) . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(15) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(17) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.3(15) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 118.9(15) . . ?
C33 C32 H32 120.5 . . ?
C28 C33 C32 117.7(15) . . ?
C28 C33 H33 121.1 . . ?
C32 C33 H33 121.1 . . ?
C35 C34 O6 123.4(12) . . ?
C35 C34 C39 122.8(13) . . ?
C39 C34 O6 113.7(12) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.1(13) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(15) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.5(14) . . ?
C38 C37 H37 119.2 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(13) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 H39 121.8 . . ?
C38 C39 C34 116.5(13) . . ?
C38 C39 H39 121.8 . . ?
C41 C40 C47 116.0(9) . . ?
C41 C40 B1 121.0(8) . . ?
C47 C40 B1 122.1(8) . . ?
C40 C41 H41 118.5 . . ?
C40 C41 C42 123.0(9) . . ?
C42 C41 H41 118.5 . . ?
C41 C42 C43 120.4(8) . . ?
C44 C42 C41 120.0(9) . . ?
C44 C42 C43 119.7(7) . . ?
F1 C43 F2 92.7(11) . . ?
F1 C43 F3 94.8(11) . . ?
F1 C43 C42 113.2(9) . . ?
F2 C43 C42 112.7(11) . . ?
F3 C43 C42 110.1(12) . . ?
F25 C43 F1 123.2(12) . . ?
F25 C43 F3 101.9(14) . . ?
F25 C43 C42 110.9(11) . . ?
F26 C43 F1 112.9(12) . . ?
F26 C43 F2 106.6(14) . . ?
F26 C43 C42 116.1(12) . . ?
C42 C44 H44 121.1 . . ?
C45 C44 C42 117.8(9) . . ?
C45 C44 H44 121.1 . . ?
C44 C45 C46 118.9(7) . . ?
C47 C45 C44 121.3(9) . . ?
C47 C45 C46 119.7(7) . . ?
F4 C46 F5 102.5(10) . . ?
F4 C46 C45 113.1(9) . . ?
F5 C46 C45 110.3(9) . . ?
F6 C46 F4 107.0(10) . . ?
F6 C46 F5 107.8(10) . . ?
F6 C46 C45 115.3(9) . . ?
F5A C46 C45 105.8(15) . . ?
F6A C46 C45 116.8(17) . . ?
F6A C46 F5A 93(2) . . ?
F6A C46 F4A 119(2) . . ?
F4A C46 C45 116.7(15) . . ?
F4A C46 F5A 99(2) . . ?
C40 C47 H47 119.1 . . ?
C45 C47 C40 121.8(9) . . ?
C45 C47 H47 119.1 . . ?
C49 C48 B1 121.1(8) . . ?
C55 C48 C49 115.1(9) . . ?
C55 C48 B1 122.8(8) . . ?
C48 C49 H49 118.2 . . ?
C50 C49 C48 123.5(9) . . ?
C50 C49 H49 118.2 . . ?
C49 C50 C51 121.1(7) . . ?
C49 C50 C52 120.0(9) . . ?
C52 C50 C51 118.8(7) . . ?
F7 C51 C50 113.4(7) . . ?
F8 C51 F7 106.3(7) . . ?
F8 C51 C50 112.6(7) . . ?
F9 C51 F7 105.6(7) . . ?
F9 C51 F8 105.5(7) . . ?
F9 C51 C50 112.9(8) . . ?
C50 C52 H52 121.1 . . ?
C53 C52 C50 117.8(9) . . ?
C53 C52 H52 121.1 . . ?
C52 C53 C54 120.1(7) . . ?
C52 C53 C55 120.8(8) . . ?
C55 C53 C54 119.1(7) . . ?
F10 C54 F11 105.7(8) . . ?
F10 C54 F12 105.7(8) . . ?
F10 C54 C53 114.2(7) . . ?
F11 C54 C53 113.0(8) . . ?
F12 C54 F11 104.5(9) . . ?
F12 C54 C53 112.9(8) . . ?
C48 C55 C53 122.6(9) . . ?
C48 C55 H55 118.7 . . ?
C53 C55 H55 118.7 . . ?
C57 C56 B1 121.7(8) . . ?
C63 C56 C57 115.3(9) . . ?
C63 C56 B1 122.8(8) . . ?
C56 C57 H57 118.1 . . ?
C58 C57 C56 123.7(9) . . ?
C58 C57 H57 118.1 . . ?
C57 C58 C59 121.0(7) . . ?
C57 C58 C60 119.5(9) . . ?
C60 C58 C59 119.4(7) . . ?
F13 C59 F14 107.7(13) . . ?
F13 C59 C58 113.4(11) . . ?
F14 C59 C58 111.2(10) . . ?
F15 C59 F13 114.0(12) . . ?
F15 C59 F14 95.6(11) . . ?
F15 C59 C58 113.4(8) . . ?
F15 C59 F13A 91.7(11) . . ?
F14A C59 F15 119.8(12) . . ?
F14A C59 C58 115.4(10) . . ?
F14A C59 F13A 102.9(14) . . ?
F13A C59 C58 109.5(11) . . ?
C58 C60 H60 120.9 . . ?
C61 C60 C58 118.2(9) . . ?
C61 C60 H60 120.9 . . ?
C60 C61 C62 120.0(7) . . ?
C60 C61 C63 120.8(8) . . ?
C63 C61 C62 119.1(7) . . ?
F16 C62 C61 113.4(7) . . ?
F17 C62 F16 106.2(8) . . ?
F17 C62 F18 106.5(7) . . ?
F17 C62 C61 113.1(7) . . ?
F18 C62 F16 104.8(8) . . ?
F18 C62 C61 112.1(7) . . ?
C56 C63 H63 118.8 . . ?
C61 C63 C56 122.3(9) . . ?
C61 C63 H63 118.8 . . ?
C65 C64 B1 121.8(8) . . ?
C71 C64 C65 118.9(9) . . ?
C71 C64 B1 119.2(8) . . ?
C64 C65 H65 118.5 . . ?
C66 C65 C64 122.9(9) . . ?
C66 C65 H65 118.5 . . ?
C65 C66 C67 119.5(7) . . ?
C65 C66 C68 118.5(8) . . ?
C68 C66 C67 121.7(7) . . ?
F19 C67 F21 105.5(7) . . ?
F19 C67 C66 112.3(7) . . ?
F20 C67 F19 107.6(8) . . ?
F20 C67 F21 106.7(8) . . ?
F20 C67 C66 111.4(8) . . ?
F21 C67 C66 112.9(7) . . ?
C66 C68 H68 120.7 . . ?
C66 C68 C69 118.5(9) . . ?
C69 C68 H68 120.7 . . ?
C68 C69 C70 114.5(7) . . ?
C68 C69 C71 123.1(9) . . ?
C71 C69 C70 122.2(7) . . ?
F22 C70 F23 104.7(7) . . ?
F22 C70 F24 105.3(8) . . ?
F22 C70 C69 113.7(8) . . ?
F23 C70 C69 115.2(7) . . ?
F24 C70 F23 105.4(8) . . ?
F24 C70 C69 111.7(7) . . ?
C64 C71 C69 117.9(9) . . ?
C64 C71 H71 121.0 . . ?
C69 C71 H71 121.0 . . ?
C48 B1 C40 100.8(10) . . ?
C48 B1 C56 113.9(9) . . ?
C48 B1 C64 113.3(10) . . ?
C56 B1 C40 111.7(9) . . ?
C56 B1 C64 106.4(10) . . ?
C64 B1 C40 110.9(8) . . ?
C17 C18A H18A 118.4 . . ?
C19 C18A C17 123(2) . . ?
C19 C18A H18A 118.4 . . ?

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 S1 C3 S3 171.7(7) . . . . ?
Pt1 S1 C3 C2 -8.0(11) . . . . ?
Pt1 S2 C2 S4 -170.3(6) . . . . ?
Pt1 S2 C2 C3 9.8(12) . . . . ?
Pt1 P1 O1 C4 -179.5(7) . . . . ?
Pt1 P1 O2 C10 56.1(10) . . . . ?
Pt1 P1 O3 C16 20.1(10) . . . . ?
Pt1 P2 O4 C22 19.4(10) . . . . ?
Pt1 P2 O5 C28 169.7(9) . . . . ?
Pt1 P2 O6 C34 47.5(10) . . . . ?
S2 C2 C3 S1 -1.3(16) . . . . ?
S2 C2 C3 S3 178.9(7) . . . . ?
S4 C2 C3 S1 178.7(7) . . . . ?
S4 C2 C3 S3 -1.1(14) . . . . ?
P1 O1 C4 C5 94.6(13) . . . . ?
P1 O1 C4 C9 -89.3(13) . . . . ?
P1 O2 C10 C11 19.5(16) . . . . ?
P1 O2 C10 C15 -160.1(9) . . . . ?
P1 O3 C16 C17 58.7(15) . . . . ?
P1 O3 C16 C21 -124.4(11) . . . . ?
P2 O4 C22 C23 -112.9(11) . . . . ?
P2 O4 C22 C27 68.7(14) . . . . ?
P2 O5 C28 C29 -81.5(14) . . . . ?
P2 O5 C28 C33 102.1(13) . . . . ?
P2 O6 C34 C35 22.1(16) . . . . ?
P2 O6 C34 C39 -154.9(9) . . . . ?
O1 P1 O2 C10 -70.5(10) . . . . ?
O1 P1 O3 C16 144.5(9) . . . . ?
O1 C4 C5 C6 176.4(12) . . . . ?
O1 C4 C9 C8 -173.6(12) . . . . ?
O2 P1 O1 C4 -51.1(9) . . . . ?
O2 P1 O3 C16 -105.4(10) . . . . ?
O2 C10 C11 C12 179.3(11) . . . . ?
O2 C10 C15 C14 179.7(12) . . . . ?
O3 P1 O1 C4 54.1(9) . . . . ?
O3 P1 O2 C10 -178.5(9) . . . . ?
O3 C16 C17 C18A -180.0(13) . . . . ?
O3 C16 C21 C20 -178.0(12) . . . . ?
O4 P2 O5 C28 42.0(10) . . . . ?
O4 P2 O6 C34 175.7(9) . . . . ?
O4 C22 C23 C24 -179.7(12) . . . . ?
O4 C22 C27 C26 -179.7(12) . . . . ?
O5 P2 O4 C22 142.2(8) . . . . ?
O5 P2 O6 C34 -76.5(9) . . . . ?
O5 C28 C29 C30 -174.6(12) . . . . ?
O5 C28 C33 C32 174.4(13) . . . . ?
O6 P2 O4 C22 -108.1(9) . . . . ?
O6 P2 O5 C28 -62.2(11) . . . . ?
O6 C34 C35 C36 -176.9(12) . . . . ?
O6 C34 C39 C38 175.7(11) . . . . ?
C1 S3 C3 S1 -177.0(8) . . . . ?
C1 S3 C3 C2 2.8(11) . . . . ?
C1 S4 C2 S2 178.8(8) . . . . ?
C1 S4 C2 C3 -1.3(11) . . . . ?
C2 S4 C1 S3 3.2(9) . . . . ?
C2 S4 C1 C1 -176.5(16) . . . 3_767 ?
C3 S3 C1 S4 -3.7(9) . . . . ?
C3 S3 C1 C1 176.0(16) . . . 3_767 ?
C4 C5 C6 C7 -2(2) . . . . ?
C5 C4 C9 C8 2(2) . . . . ?
C5 C6 C7 C8 1(3) . . . . ?
C6 C7 C8 C9 2(2) . . . . ?
C7 C8 C9 C4 -3(2) . . . . ?
C9 C4 C5 C6 1(2) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C11 C10 C15 C14 0(2) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C13 C14 C15 C10 1(2) . . . . ?
C15 C10 C11 C12 -1(2) . . . . ?
C16 C17 C18A C19 -3(3) . . . . ?
C17 C16 C21 C20 -1(2) . . . . ?
C19 C20 C21 C16 -1(2) . . . . ?
C20 C19 C18A C17 1(3) . . . . ?
C21 C16 C17 C18A 3(2) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C23 C22 C27 C26 2(2) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C25 C26 C27 C22 0(2) . . . . ?
C27 C22 C23 C24 -1(2) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C28 C33 C32 -2(2) . . . . ?
C29 C30 C31 C32 -2(3) . . . . ?
C30 C31 C32 C33 1(3) . . . . ?
C31 C32 C33 C28 0(2) . . . . ?
C33 C28 C29 C30 2(2) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C35 C34 C39 C38 -1(2) . . . . ?
C35 C36 C37 C38 1(2) . . . . ?
C36 C37 C38 C39 -2(2) . . . . ?
C37 C38 C39 C34 2(2) . . . . ?
C39 C34 C35 C36 0(2) . . . . ?
C40 C41 C42 C43 175.5(11) . . . . ?
C40 C41 C42 C44 -3(2) . . . . ?
C41 C40 C47 C45 -1.6(17) . . . . ?
C41 C40 B1 C48 -87.3(12) . . . . ?
C41 C40 B1 C56 151.5(11) . . . . ?
C41 C40 B1 C64 32.9(15) . . . . ?
C41 C42 C43 F1 33.4(17) . . . . ?
C41 C42 C43 F2 -70.1(16) . . . . ?
C41 C42 C43 F3 138.1(14) . . . . ?
C41 C42 C43 F25 -109.9(16) . . . . ?
C41 C42 C43 F26 166.5(15) . . . . ?
C41 C42 C44 C45 0.7(19) . . . . ?
C42 C44 C45 C46 177.5(11) . . . . ?
C42 C44 C45 C47 0.6(19) . . . . ?
C43 C42 C44 C45 -177.4(11) . . . . ?
C44 C42 C43 F1 -148.5(12) . . . . ?
C44 C42 C43 F2 108.0(15) . . . . ?
C44 C42 C43 F3 -43.8(17) . . . . ?
C44 C42 C43 F25 68.2(18) . . . . ?
C44 C42 C43 F26 -15(2) . . . . ?
C44 C45 C46 F4 -57.9(14) . . . . ?
C44 C45 C46 F5 56.2(14) . . . . ?
C44 C45 C46 F6 178.5(12) . . . . ?
C44 C45 C46 F5A 120.8(17) . . . . ?
C44 C45 C46 F6A -138(2) . . . . ?
C44 C45 C46 F4A 12(2) . . . . ?
C44 C45 C47 C40 -0.1(19) . . . . ?
C46 C45 C47 C40 -177.0(10) . . . . ?
C47 C40 C41 C42 3.0(18) . . . . ?
C47 C40 B1 C48 81.1(13) . . . . ?
C47 C40 B1 C56 -40.2(15) . . . . ?
C47 C40 B1 C64 -158.7(11) . . . . ?
C47 C45 C46 F4 119.0(12) . . . . ?
C47 C45 C46 F5 -126.9(12) . . . . ?
C47 C45 C46 F6 -4.5(17) . . . . ?
C47 C45 C46 F5A -62.3(19) . . . . ?
C47 C45 C46 F6A 39(2) . . . . ?
C47 C45 C46 F4A -171(2) . . . . ?
C48 C49 C50 C51 179.5(10) . . . . ?
C48 C49 C50 C52 2.1(18) . . . . ?
C49 C48 C55 C53 1.0(16) . . . . ?
C49 C48 B1 C40 79.8(12) . . . . ?
C49 C48 B1 C56 -160.4(10) . . . . ?
C49 C48 B1 C64 -38.6(15) . . . . ?
C49 C50 C51 F7 6.5(13) . . . . ?
C49 C50 C51 F8 127.1(10) . . . . ?
C49 C50 C51 F9 -113.6(11) . . . . ?
C49 C50 C52 C53 0.1(17) . . . . ?
C50 C52 C53 C54 177.6(10) . . . . ?
C50 C52 C53 C55 -1.7(17) . . . . ?
C51 C50 C52 C53 -177.3(10) . . . . ?
C52 C50 C51 F7 -176.1(9) . . . . ?
C52 C50 C51 F8 -55.5(12) . . . . ?
C52 C50 C51 F9 63.8(12) . . . . ?
C52 C53 C54 F10 -1.0(14) . . . . ?
C52 C53 C54 F11 119.9(11) . . . . ?
C52 C53 C54 F12 -121.8(11) . . . . ?
C52 C53 C55 C48 1.1(18) . . . . ?
C54 C53 C55 C48 -178.1(10) . . . . ?
C55 C48 C49 C50 -2.6(17) . . . . ?
C55 C48 B1 C40 -88.0(12) . . . . ?
C55 C48 B1 C56 31.7(16) . . . . ?
C55 C48 B1 C64 153.5(11) . . . . ?
C55 C53 C54 F10 178.3(10) . . . . ?
C55 C53 C54 F11 -60.8(13) . . . . ?
C55 C53 C54 F12 57.5(13) . . . . ?
C56 C57 C58 C59 -179.7(10) . . . . ?
C56 C57 C58 C60 -1.0(18) . . . . ?
C57 C56 C63 C61 -3.4(16) . . . . ?
C57 C56 B1 C40 155.8(10) . . . . ?
C57 C56 B1 C48 42.5(15) . . . . ?
C57 C56 B1 C64 -83.0(12) . . . . ?
C57 C58 C59 F13 72.8(17) . . . . ?
C57 C58 C59 F14 -48.7(16) . . . . ?
C57 C58 C59 F15 -155.0(11) . . . . ?
C57 C58 C59 F14A -11.4(19) . . . . ?
C57 C58 C59 F13A 104.1(15) . . . . ?
C57 C58 C60 C61 1.5(18) . . . . ?
C58 C60 C61 C62 178.6(10) . . . . ?
C58 C60 C61 C63 -3.0(17) . . . . ?
C59 C58 C60 C61 -179.8(10) . . . . ?
C60 C58 C59 F13 -105.9(16) . . . . ?
C60 C58 C59 F14 132.6(15) . . . . ?
C60 C58 C59 F15 26.3(15) . . . . ?
C60 C58 C59 F14A 169.9(16) . . . . ?
C60 C58 C59 F13A -74.6(16) . . . . ?
C60 C61 C62 F16 97.6(11) . . . . ?
C60 C61 C62 F17 -23.4(13) . . . . ?
C60 C61 C62 F18 -143.9(10) . . . . ?
C60 C61 C63 C56 4.1(18) . . . . ?
C62 C61 C63 C56 -177.4(10) . . . . ?
C63 C56 C57 C58 1.9(17) . . . . ?
C63 C56 B1 C40 -29.7(15) . . . . ?
C63 C56 B1 C48 -143.0(11) . . . . ?
C63 C56 B1 C64 91.5(12) . . . . ?
C63 C61 C62 F16 -80.8(11) . . . . ?
C63 C61 C62 F17 158.2(9) . . . . ?
C63 C61 C62 F18 37.7(13) . . . . ?
C64 C65 C66 C67 174.3(10) . . . . ?
C64 C65 C66 C68 -0.2(19) . . . . ?
C65 C64 C71 C69 -3.8(17) . . . . ?
C65 C64 B1 C40 40.7(15) . . . . ?
C65 C64 B1 C48 153.1(11) . . . . ?
C65 C64 B1 C56 -81.0(13) . . . . ?
C65 C66 C67 F19 157.7(10) . . . . ?
C65 C66 C67 F20 -81.5(13) . . . . ?
C65 C66 C67 F21 38.5(14) . . . . ?
C65 C66 C68 C69 0(2) . . . . ?
C66 C68 C69 C70 173.7(11) . . . . ?
C66 C68 C69 C71 -2(2) . . . . ?
C67 C66 C68 C69 -174.5(11) . . . . ?
C68 C66 C67 F19 -28.0(15) . . . . ?
C68 C66 C67 F20 92.8(13) . . . . ?
C68 C66 C67 F21 -147.2(12) . . . . ?
C68 C69 C70 F22 -79.5(12) . . . . ?
C68 C69 C70 F23 41.3(14) . . . . ?
C68 C69 C70 F24 161.5(11) . . . . ?
C68 C69 C71 C64 3.7(19) . . . . ?
C70 C69 C71 C64 -171.4(10) . . . . ?
C71 C64 C65 C66 2.2(18) . . . . ?
C71 C64 B1 C40 -141.1(11) . . . . ?
C71 C64 B1 C48 -28.7(15) . . . . ?
C71 C64 B1 C56 97.2(12) . . . . ?
C71 C69 C70 F22 96.0(12) . . . . ?
C71 C69 C70 F23 -143.2(11) . . . . ?
C71 C69 C70 F24 -23.0(15) . . . . ?
B1 C40 C41 C42 172.0(11) . . . . ?
B1 C40 C47 C45 -170.5(11) . . . . ?
B1 C48 C49 C50 -171.4(11) . . . . ?
B1 C48 C55 C53 169.5(11) . . . . ?
B1 C56 C57 C58 176.8(11) . . . . ?
B1 C56 C63 C61 -178.2(11) . . . . ?
B1 C64 C65 C66 -179.6(11) . . . . ?
B1 C64 C71 C69 177.9(11) . . . . ?
C18A C19 C20 C21 1(3) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT925_1866_nel_anderson1  
;
PROBLEM: The Reported and Calculated Rho(max) Differ by .       2.06 eA-3  
RESPONSE: A solvent molecule was omitted from the refinement used to
generate the .fcf file, but the finished model is in the CIF. The value 
calculated here with Platon is not correct and this results from the
above difference.
;
_vrf_PLAT971_1866_nel_anderson1  
;
PROBLEM: Check Calcd Resid. Dens.  1.89Ang From C33             3.35 eA-3  
RESPONSE: Pt atoms in particular have such large 
amounts of electron density that the spurious peaks around them 
(and surrounding ligands) are responsible for a number of alerts.
;
# start Validation Reply Form
_vrf_PLAT973_1866_nel_anderson1  
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       6.36 eA-3  
RESPONSE: Pt atoms in particular have such large 
amounts of electron density that the spurious peaks around them 
(and surrounding ligands) are responsible for a number of alerts.
;
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_1884_lem_anderson1
_database_code_depnum_ccdc_archive 'CCDC 2377389'
loop_
_audit_author_name
_audit_author_address
'Sophie Anferov'
;Uchicago
United States of America
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-08-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            '[((1,5-Me2COD)Pt)2Ttftt](BArF4)2'
_chemical_name_systematic        
'(μ-2-[4,5-bis(sulfanyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dithiolato diradical dication)-bis[(1,5-dimethylcycloocta-1,5-diene)]-di-platinum(ii) bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]borate)'
_chemical_formula_moiety         'C26 H32 Pt2 S8, 2(C32 H12 B F24)'
_chemical_formula_sum            'C90 H56 B2 F48 Pt2 S8'
_chemical_formula_weight         2717.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4282(8)
_cell_length_b                   15.2001(9)
_cell_length_c                   24.6605(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.9420(10)
_cell_angle_gamma                90
_cell_volume                     4885.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9425
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    3.169
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0840 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.9279.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2644
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            197867
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.535
_diffrn_reflns_theta_min         1.951
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            
;
Charge-Integrating Pixel Array Detector (CPADs)
;
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10354
_reflns_number_total             12392
_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       'SAINT V.8.40B (Bruker AXS LLC., 2019)'
_computing_data_collection       'APEX4 v.2022.10-0 (Bruker AXS LLC., 2022)'
_computing_data_reduction        'SAINT V.8.40B (Bruker AXS LLC., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         3.108
_refine_diff_density_min         -2.708
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         12392
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.175
_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)+87.5815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 F16-C36 \\sim F16A-C36
 with sigma of 0.02
 F17-C36 \\sim F17A-C36
 with sigma of 0.02
 F18-C36 \\sim F18A-C36
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(F18A) = Uanis(F18) = Uanis(F17) = Uanis(F17A) = Uanis(F16)
3. Others
 Fixed Sof: F16(0.5) F17(0.5) F18(0.5) F18A(0.5) F16A(0.5) F17A(0.5)
4.a Ternary CH refined with riding coordinates:
 C6(H6), C11(H11)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C12(H12A,H12B), C13(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C21(H21), C23(H23), C26(H26), C29(H29), C31(H31),
 C34(H34), C37(H37), C39(H39), C42(H42), C45(H45)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.38993(2) 0.58618(2) 0.41490(2) 0.01729(8) Uani 1 1 d . . . . .
S1 S 0.26573(17) 0.47835(18) 0.39574(10) 0.0411(6) Uani 1 1 d . . . . .
S2 S 0.31493(15) 0.64418(13) 0.48079(9) 0.0249(4) Uani 1 1 d . . . . .
S3 S 0.08195(15) 0.44738(17) 0.44163(9) 0.0349(5) Uani 1 1 d . . . . .
S4 S 0.12224(14) 0.59650(13) 0.51499(8) 0.0232(4) Uani 1 1 d . . . . .
C1 C 0.1888(6) 0.5085(5) 0.4389(3) 0.0233(16) Uani 1 1 d . . . . .
C2 C 0.2096(5) 0.5796(5) 0.4748(3) 0.0168(13) Uani 1 1 d . . . . .
C3 C 0.0448(5) 0.5102(5) 0.4906(3) 0.0155(13) Uani 1 1 d . . . . .
C4 C 0.3548(8) 0.4947(8) 0.2935(4) 0.051(3) Uani 1 1 d . . . . .
H4A H 0.2880 0.5243 0.2853 0.076 Uiso 1 1 calc R U . . .
H4B H 0.3488 0.4370 0.3103 0.076 Uiso 1 1 calc R U . . .
H4C H 0.3772 0.4869 0.2589 0.076 Uiso 1 1 calc R U . . .
C5 C 0.4346(7) 0.5514(6) 0.3350(4) 0.033(2) Uani 1 1 d . . . . .
C6 C 0.4969(7) 0.5105(6) 0.3772(4) 0.033(2) Uani 1 1 d . . . . .
H6 H 0.4868 0.4453 0.3774 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6049(7) 0.5396(7) 0.4008(5) 0.047(3) Uani 1 1 d . . . . .
H7A H 0.6486 0.4867 0.4104 0.056 Uiso 1 1 calc R U . . .
H7B H 0.6288 0.5719 0.3714 0.056 Uiso 1 1 calc R U . . .
C8 C 0.6201(7) 0.5959(8) 0.4506(5) 0.048(3) Uani 1 1 d . . . . .
H8A H 0.6829 0.6314 0.4530 0.058 Uiso 1 1 calc R U . . .
H8B H 0.6326 0.5575 0.4840 0.058 Uiso 1 1 calc R U . . .
C9 C 0.5343(6) 0.6569(6) 0.4528(3) 0.0298(19) Uani 1 1 d . . . . .
C10 C 0.5372(10) 0.6981(10) 0.5088(6) 0.074(4) Uani 1 1 d . . . . .
H10A H 0.5233 0.6530 0.5344 0.112 Uiso 1 1 calc R U . . .
H10B H 0.4849 0.7444 0.5043 0.112 Uiso 1 1 calc R U . . .
H10C H 0.6051 0.7237 0.5241 0.112 Uiso 1 1 calc R U . . .
C11 C 0.4783(8) 0.7048(6) 0.4088(4) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.4481 0.7603 0.4197 0.050 Uiso 1 1 calc R U . . .
C12 C 0.5002(9) 0.7067(7) 0.3489(5) 0.052(3) Uani 1 1 d . . . . .
H12A H 0.4779 0.7645 0.3316 0.063 Uiso 1 1 calc R U . . .
H12B H 0.5752 0.7024 0.3532 0.063 Uiso 1 1 calc R U . . .
C13 C 0.4513(9) 0.6386(7) 0.3107(4) 0.049(3) Uani 1 1 d . . . . .
H13A H 0.4931 0.6289 0.2832 0.059 Uiso 1 1 calc R U . . .
H13B H 0.3837 0.6610 0.2898 0.059 Uiso 1 1 calc R U . . .
F1 F 1.0030(5) 0.4295(4) 0.1746(3) 0.066(2) Uani 1 1 d . . . . .
F2 F 1.0928(4) 0.5191(5) 0.2324(2) 0.0482(15) Uani 1 1 d . . . . .
F3 F 1.0053(4) 0.5656(4) 0.1547(2) 0.0405(13) Uani 1 1 d . . . . .
F4 F 0.8418(4) 0.5640(3) 0.38844(17) 0.0302(11) Uani 1 1 d . . . . .
F5 F 0.7911(4) 0.6876(3) 0.35070(19) 0.0334(11) Uani 1 1 d . . . . .
F6 F 0.9517(3) 0.6544(4) 0.37060(19) 0.0382(13) Uani 1 1 d . . . . .
F7 F 0.6248(5) 0.6772(4) -0.0081(3) 0.0499(16) Uani 1 1 d . . . . .
F8 F 0.7793(4) 0.6395(4) 0.0250(2) 0.0465(15) Uani 1 1 d . . . . .
F9 F 0.6980(5) 0.5910(4) -0.05416(19) 0.0427(14) Uani 1 1 d . . . . .
F10 F 0.7046(5) 0.2624(4) -0.0028(4) 0.074(2) Uani 1 1 d . . . . .
F11 F 0.5815(4) 0.2274(3) 0.03297(18) 0.0324(11) Uani 1 1 d . . . . .
F12 F 0.5514(6) 0.2882(4) -0.0468(2) 0.0589(19) Uani 1 1 d . . . . .
F13 F 0.6876(4) 0.2110(3) 0.34488(19) 0.0359(12) Uani 1 1 d . . . . .
F14 F 0.5671(4) 0.2660(4) 0.37788(18) 0.0372(13) Uani 1 1 d . . . . .
F15 F 0.6976(4) 0.3443(3) 0.37326(17) 0.0269(10) Uani 1 1 d . . . . .
F16 F 0.3082(11) 0.1896(10) 0.2035(7) 0.0527(17) Uani 0.5 1 d D . P A 1
F17 F 0.3530(9) 0.2223(10) 0.1284(5) 0.0527(17) Uani 0.5 1 d D . P A 1
F18 F 0.2659(8) 0.3085(8) 0.1573(6) 0.0527(17) Uani 0.5 1 d D . P A 1
F19 F 0.2189(4) 0.5409(4) 0.1442(3) 0.0551(18) Uani 1 1 d . . . . .
F20 F 0.2005(5) 0.6546(7) 0.0949(3) 0.094(3) Uani 1 1 d . . . . .
F21 F 0.2038(4) 0.6641(5) 0.1808(3) 0.070(2) Uani 1 1 d . . . . .
F22 F 0.6164(4) 0.8301(3) 0.2381(2) 0.0479(15) Uani 1 1 d . . . . .
F23 F 0.4771(4) 0.8869(3) 0.1867(2) 0.0295(10) Uani 1 1 d . . . . .
F24 F 0.5996(4) 0.8462(3) 0.1502(2) 0.0404(13) Uani 1 1 d . . . . .
C14 C 0.7289(5) 0.5184(4) 0.2107(3) 0.0137(12) Uani 1 1 d . . . . .
C15 C 0.8154(5) 0.5024(4) 0.1905(3) 0.0162(13) Uani 1 1 d . . . . .
H15 H 0.8072 0.4752 0.1550 0.019 Uiso 1 1 calc R U . . .
C16 C 0.9143(5) 0.5251(5) 0.2208(3) 0.0186(14) Uani 1 1 d . . . . .
C17 C 1.0035(6) 0.5083(6) 0.1960(3) 0.0271(17) Uani 1 1 d . . . . .
C18 C 0.9299(5) 0.5653(5) 0.2729(3) 0.0176(14) Uani 1 1 d . . . . .
H18 H 0.9967 0.5811 0.2935 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8445(5) 0.5816(4) 0.2936(3) 0.0143(12) Uani 1 1 d . . . . .
C20 C 0.8590(5) 0.6228(5) 0.3501(3) 0.0218(15) Uani 1 1 d . . . . .
C21 C 0.7465(5) 0.5590(5) 0.2632(3) 0.0144(13) Uani 1 1 d . . . . .
H21 H 0.6896 0.5714 0.2786 0.017 Uiso 1 1 calc R U . . .
C22 C 0.6165(5) 0.4723(5) 0.1110(3) 0.0139(13) Uani 1 1 d . . . . .
C23 C 0.6380(5) 0.5431(5) 0.0790(3) 0.0150(13) Uani 1 1 d . . . . .
H23 H 0.6409 0.6007 0.0942 0.018 Uiso 1 1 calc R U . . .
C24 C 0.6553(5) 0.5323(5) 0.0259(3) 0.0156(13) Uani 1 1 d . . . . .
C25 C 0.6886(6) 0.6095(5) -0.0029(3) 0.0182(14) Uani 1 1 d . . . . .
C26 C 0.6458(5) 0.4500(5) 0.0008(3) 0.0181(14) Uani 1 1 d . . . . .
H26 H 0.6552 0.4425 -0.0359 0.022 Uiso 1 1 calc R U . . .
C27 C 0.6222(6) 0.3789(5) 0.0310(3) 0.0187(14) Uani 1 1 d . . . . .
C28 C 0.6152(7) 0.2902(6) 0.0045(3) 0.0278(18) Uani 1 1 d . . . . .
C29 C 0.6095(5) 0.3901(4) 0.0855(3) 0.0145(12) Uani 1 1 d . . . . .
H29 H 0.5957 0.3400 0.1056 0.017 Uiso 1 1 calc R U . . .
C30 C 0.5712(5) 0.4068(4) 0.2060(2) 0.0129(12) Uani 1 1 d . . . . .
C31 C 0.6193(5) 0.3789(5) 0.2607(3) 0.0163(13) Uani 1 1 d . . . . .
H31 H 0.6820 0.4057 0.2794 0.020 Uiso 1 1 calc R U . . .
C32 C 0.5777(5) 0.3134(4) 0.2879(3) 0.0149(13) Uani 1 1 d . . . . .
C33 C 0.6326(6) 0.2835(5) 0.3453(3) 0.0210(15) Uani 1 1 d . . . . .
C34 C 0.4861(6) 0.2711(5) 0.2623(3) 0.0196(14) Uani 1 1 d . . . . .
H34 H 0.4571 0.2273 0.2812 0.024 Uiso 1 1 calc R U . . .
C35 C 0.4395(5) 0.2959(5) 0.2081(3) 0.0196(14) Uani 1 1 d . . . . .
C36 C 0.3417(6) 0.2545(6) 0.1790(3) 0.0280(17) Uani 1 1 d D . . . .
C37 C 0.4822(5) 0.3615(4) 0.1806(3) 0.0157(13) Uani 1 1 d . . . . .
H37 H 0.4489 0.3755 0.1430 0.019 Uiso 1 1 calc R U . . .
C38 C 0.5337(5) 0.5749(4) 0.1747(2) 0.0120(12) Uani 1 1 d . . . . .
C39 C 0.4260(5) 0.5667(5) 0.1621(3) 0.0173(14) Uani 1 1 d . . . . .
H39 H 0.3969 0.5095 0.1558 0.021 Uiso 1 1 calc R U . . .
C40 C 0.3607(5) 0.6379(5) 0.1583(3) 0.0173(14) Uani 1 1 d . . . . .
C41 C 0.2454(5) 0.6239(6) 0.1444(4) 0.0260(17) Uani 1 1 d . . . . .
C42 C 0.3974(5) 0.7223(5) 0.1668(3) 0.0182(14) Uani 1 1 d . . . . .
H42 H 0.3520 0.7709 0.1642 0.022 Uiso 1 1 calc R U . . .
C43 C 0.5036(5) 0.7345(5) 0.1792(3) 0.0156(13) Uani 1 1 d . . . . .
C44 C 0.5483(6) 0.8239(5) 0.1884(3) 0.0253(16) Uani 1 1 d . . . . .
C45 C 0.5689(5) 0.6623(5) 0.1824(3) 0.0154(13) Uani 1 1 d . . . . .
H45 H 0.6407 0.6726 0.1901 0.018 Uiso 1 1 calc R U . . .
B1 B 0.6120(6) 0.4906(5) 0.1757(3) 0.0132(14) Uani 1 1 d . . . . .
F18A F 0.2624(8) 0.2950(9) 0.1929(6) 0.0527(17) Uani 0.5 1 d D . P A 2
F16A F 0.3350(8) 0.1704(6) 0.1947(6) 0.033(3) Uani 0.5 1 d D . P A 2
F17A F 0.3216(9) 0.2523(10) 0.1229(5) 0.0527(17) Uani 0.5 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.305(2) . ?
Pt1 S2 2.2848(18) . ?
Pt1 C5 2.256(7) . ?
Pt1 C6 2.213(8) . ?
Pt1 C9 2.217(8) . ?
Pt1 C11 2.183(9) . ?
S1 C1 1.715(7) . ?
S2 C2 1.698(7) . ?
S3 C1 1.724(8) . ?
S3 C3 1.707(7) . ?
S4 C2 1.727(7) . ?
S4 C3 1.692(7) . ?
C1 C2 1.383(10) . ?
C3 C3 1.422(12) 3_566 ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.553(13) . ?
C5 C6 1.322(13) . ?
C5 C13 1.493(14) . ?
C6 H6 1.0000 . ?
C6 C7 1.494(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.470(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.490(13) . ?
C9 C10 1.508(15) . ?
C9 C11 1.371(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.576(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.446(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
F1 C17 1.308(10) . ?
F2 C17 1.323(9) . ?
F3 C17 1.346(10) . ?
F4 C20 1.360(9) . ?
F5 C20 1.344(9) . ?
F6 C20 1.317(8) . ?
F7 C25 1.324(9) . ?
F8 C25 1.327(8) . ?
F9 C25 1.332(8) . ?
F10 C28 1.324(10) . ?
F11 C28 1.328(9) . ?
F12 C28 1.346(10) . ?
F13 C33 1.328(9) . ?
F14 C33 1.354(8) . ?
F15 C33 1.343(8) . ?
F16 C36 1.292(14) . ?
F17 C36 1.383(14) . ?
F18 C36 1.318(13) . ?
F19 C41 1.310(10) . ?
F20 C41 1.309(10) . ?
F21 C41 1.315(9) . ?
F22 C44 1.346(9) . ?
F23 C44 1.347(9) . ?
F24 C44 1.336(9) . ?
C14 C15 1.393(9) . ?
C14 C21 1.402(9) . ?
C14 B1 1.653(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(10) . ?
C16 C17 1.493(10) . ?
C16 C18 1.390(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(9) . ?
C19 C20 1.497(9) . ?
C19 C21 1.391(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.406(9) . ?
C22 C29 1.392(9) . ?
C22 B1 1.634(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(9) . ?
C24 C25 1.494(9) . ?
C24 C26 1.388(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(10) . ?
C27 C28 1.491(11) . ?
C27 C29 1.407(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.411(9) . ?
C30 C37 1.391(9) . ?
C30 B1 1.638(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(9) . ?
C32 C33 1.501(9) . ?
C32 C34 1.396(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(10) . ?
C35 C36 1.477(10) . ?
C35 C37 1.404(10) . ?
C36 F18A 1.345(13) . ?
C36 F16A 1.344(12) . ?
C36 F17A 1.345(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.411(9) . ?
C38 C45 1.407(9) . ?
C38 B1 1.653(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(10) . ?
C40 C41 1.519(9) . ?
C40 C42 1.372(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(9) . ?
C43 C44 1.481(10) . ?
C43 C45 1.395(10) . ?
C45 H45 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
S2 Pt1 S1 89.94(7) . . ?
C5 Pt1 S1 89.2(2) . . ?
C5 Pt1 S2 165.2(3) . . ?
C6 Pt1 S1 93.1(2) . . ?
C6 Pt1 S2 160.3(3) . . ?
C6 Pt1 C5 34.4(3) . . ?
C6 Pt1 C9 80.8(3) . . ?
C9 Pt1 S1 161.4(3) . . ?
C9 Pt1 S2 90.2(2) . . ?
C9 Pt1 C5 95.3(3) . . ?
C11 Pt1 S1 162.1(3) . . ?
C11 Pt1 S2 94.0(2) . . ?
C11 Pt1 C5 82.5(3) . . ?
C11 Pt1 C6 89.0(3) . . ?
C11 Pt1 C9 36.3(4) . . ?
C1 S1 Pt1 101.4(3) . . ?
C2 S2 Pt1 102.5(2) . . ?
C3 S3 C1 96.6(4) . . ?
C3 S4 C2 97.2(3) . . ?
S1 C1 S3 120.8(5) . . ?
C2 C1 S1 123.2(6) . . ?
C2 C1 S3 116.0(5) . . ?
S2 C2 S4 122.1(4) . . ?
C1 C2 S2 122.9(5) . . ?
C1 C2 S4 115.0(5) . . ?
S4 C3 S3 115.2(4) . . ?
C3 C3 S3 121.5(7) 3_566 . ?
C3 C3 S4 123.4(7) 3_566 . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
C4 C5 Pt1 114.8(5) . . ?
C6 C5 Pt1 71.0(5) . . ?
C6 C5 C4 117.5(9) . . ?
C6 C5 C13 127.3(9) . . ?
C13 C5 Pt1 103.9(6) . . ?
C13 C5 C4 112.0(9) . . ?
Pt1 C6 H6 114.2 . . ?
C5 C6 Pt1 74.6(5) . . ?
C5 C6 H6 114.2 . . ?
C5 C6 C7 122.5(9) . . ?
C7 C6 Pt1 110.5(6) . . ?
C7 C6 H6 114.2 . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C8 C7 C6 115.1(7) . . ?
C8 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C7 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
C7 C8 C9 116.1(8) . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C8 C9 Pt1 106.7(6) . . ?
C8 C9 C10 116.3(9) . . ?
C10 C9 Pt1 114.4(6) . . ?
C11 C9 Pt1 70.5(5) . . ?
C11 C9 C8 125.7(8) . . ?
C11 C9 C10 113.1(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Pt1 C11 H11 114.6 . . ?
C9 C11 Pt1 73.2(5) . . ?
C9 C11 H11 114.6 . . ?
C9 C11 C12 124.1(9) . . ?
C12 C11 Pt1 107.9(7) . . ?
C12 C11 H11 114.6 . . ?
C11 C12 H12A 108.3 . . ?
C11 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 C11 116.0(8) . . ?
C13 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C5 C13 H13A 107.9 . . ?
C5 C13 H13B 107.9 . . ?
C12 C13 C5 117.5(8) . . ?
C12 C13 H13A 107.9 . . ?
C12 C13 H13B 107.9 . . ?
H13A C13 H13B 107.2 . . ?
C15 C14 C21 116.0(6) . . ?
C15 C14 B1 122.5(6) . . ?
C21 C14 B1 121.5(5) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.0(6) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 119.3(7) . . ?
C18 C16 C15 120.9(6) . . ?
C18 C16 C17 119.8(7) . . ?
F1 C17 F2 107.7(7) . . ?
F1 C17 F3 106.6(7) . . ?
F1 C17 C16 113.3(7) . . ?
F2 C17 F3 104.8(6) . . ?
F2 C17 C16 112.7(7) . . ?
F3 C17 C16 111.2(7) . . ?
C16 C18 H18 121.1 . . ?
C19 C18 C16 117.7(6) . . ?
C19 C18 H18 121.1 . . ?
C18 C19 C20 119.0(6) . . ?
C18 C19 C21 121.1(6) . . ?
C21 C19 C20 119.9(6) . . ?
F4 C20 C19 111.5(6) . . ?
F5 C20 F4 104.2(6) . . ?
F5 C20 C19 112.3(6) . . ?
F6 C20 F4 106.0(6) . . ?
F6 C20 F5 108.1(7) . . ?
F6 C20 C19 114.1(6) . . ?
C14 C21 H21 118.9 . . ?
C19 C21 C14 122.2(6) . . ?
C19 C21 H21 118.9 . . ?
C23 C22 B1 118.6(6) . . ?
C29 C22 C23 115.8(6) . . ?
C29 C22 B1 125.4(6) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 C22 122.8(6) . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C25 119.3(6) . . ?
C26 C24 C23 120.4(6) . . ?
C26 C24 C25 120.2(6) . . ?
F7 C25 F8 106.0(6) . . ?
F7 C25 F9 106.2(6) . . ?
F7 C25 C24 113.3(6) . . ?
F8 C25 F9 106.2(6) . . ?
F8 C25 C24 111.5(6) . . ?
F9 C25 C24 113.1(6) . . ?
C24 C26 H26 121.0 . . ?
C24 C26 C27 118.1(6) . . ?
C27 C26 H26 121.0 . . ?
C26 C27 C28 117.8(6) . . ?
C26 C27 C29 120.9(6) . . ?
C29 C27 C28 121.2(6) . . ?
F10 C28 F11 106.1(7) . . ?
F10 C28 F12 104.9(7) . . ?
F10 C28 C27 112.6(7) . . ?
F11 C28 F12 105.1(7) . . ?
F11 C28 C27 114.3(6) . . ?
F12 C28 C27 113.0(7) . . ?
C22 C29 C27 122.0(6) . . ?
C22 C29 H29 119.0 . . ?
C27 C29 H29 119.0 . . ?
C31 C30 B1 122.9(6) . . ?
C37 C30 C31 115.3(6) . . ?
C37 C30 B1 121.6(6) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 122.1(6) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C33 120.6(6) . . ?
C31 C32 C34 121.6(6) . . ?
C34 C32 C33 117.8(6) . . ?
F13 C33 F14 106.5(6) . . ?
F13 C33 F15 106.4(6) . . ?
F13 C33 C32 113.1(6) . . ?
F14 C33 C32 112.2(6) . . ?
F15 C33 F14 105.3(6) . . ?
F15 C33 C32 112.8(6) . . ?
C32 C34 H34 121.4 . . ?
C35 C34 C32 117.1(6) . . ?
C35 C34 H34 121.4 . . ?
C34 C35 C36 119.7(7) . . ?
C34 C35 C37 121.1(6) . . ?
C37 C35 C36 119.1(6) . . ?
F16 C36 F17 106.2(11) . . ?
F16 C36 F18 110.1(10) . . ?
F16 C36 C35 117.8(9) . . ?
F17 C36 C35 108.1(8) . . ?
F18 C36 F17 95.5(10) . . ?
F18 C36 C35 116.2(8) . . ?
F18A C36 C35 110.3(8) . . ?
F18A C36 F17A 107.4(9) . . ?
F16A C36 C35 112.2(8) . . ?
F16A C36 F18A 104.5(9) . . ?
F16A C36 F17A 105.3(10) . . ?
F17A C36 C35 116.4(8) . . ?
C30 C37 C35 122.6(6) . . ?
C30 C37 H37 118.7 . . ?
C35 C37 H37 118.7 . . ?
C39 C38 B1 123.3(6) . . ?
C45 C38 C39 114.0(6) . . ?
C45 C38 B1 122.5(6) . . ?
C38 C39 H39 118.5 . . ?
C40 C39 C38 123.1(6) . . ?
C40 C39 H39 118.5 . . ?
C39 C40 C41 120.1(6) . . ?
C42 C40 C39 121.6(6) . . ?
C42 C40 C41 118.3(6) . . ?
F19 C41 F21 106.8(7) . . ?
F19 C41 C40 113.3(6) . . ?
F20 C41 F19 106.0(8) . . ?
F20 C41 F21 107.1(8) . . ?
F20 C41 C40 112.1(7) . . ?
F21 C41 C40 111.0(7) . . ?
C40 C42 H42 121.1 . . ?
C40 C42 C43 117.9(7) . . ?
C43 C42 H42 121.1 . . ?
C42 C43 C44 120.7(6) . . ?
C45 C43 C42 120.2(7) . . ?
C45 C43 C44 119.1(6) . . ?
F22 C44 F23 107.3(6) . . ?
F22 C44 C43 111.4(6) . . ?
F23 C44 C43 112.9(6) . . ?
F24 C44 F22 105.8(7) . . ?
F24 C44 F23 106.3(6) . . ?
F24 C44 C43 112.6(6) . . ?
C38 C45 H45 118.4 . . ?
C43 C45 C38 123.3(6) . . ?
C43 C45 H45 118.4 . . ?
C22 B1 C14 107.5(5) . . ?
C22 B1 C30 114.1(5) . . ?
C22 B1 C38 106.9(5) . . ?
C30 B1 C14 109.9(5) . . ?
C30 B1 C38 109.1(5) . . ?
C38 B1 C14 109.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 S1 C1 S3 -179.2(4) . . . . ?
Pt1 S1 C1 C2 -2.0(7) . . . . ?
Pt1 S2 C2 S4 -178.7(4) . . . . ?
Pt1 S2 C2 C1 3.2(7) . . . . ?
Pt1 C5 C6 C7 -104.7(8) . . . . ?
Pt1 C5 C13 C12 38.6(11) . . . . ?
Pt1 C6 C7 C8 12.3(11) . . . . ?
Pt1 C9 C11 C12 -100.6(9) . . . . ?
Pt1 C11 C12 C13 5.8(12) . . . . ?
S1 C1 C2 S2 -0.8(10) . . . . ?
S1 C1 C2 S4 -179.1(4) . . . . ?
S3 C1 C2 S2 176.5(4) . . . . ?
S3 C1 C2 S4 -1.8(8) . . . . ?
C1 S3 C3 S4 -1.3(5) . . . . ?
C1 S3 C3 C3 179.2(8) . . . 3_566 ?
C2 S4 C3 S3 0.6(5) . . . . ?
C2 S4 C3 C3 -179.9(8) . . . 3_566 ?
C3 S3 C1 S1 179.3(5) . . . . ?
C3 S3 C1 C2 1.9(7) . . . . ?
C3 S4 C2 S2 -177.6(4) . . . . ?
C3 S4 C2 C1 0.7(6) . . . . ?
C4 C5 C6 Pt1 -108.7(6) . . . . ?
C4 C5 C6 C7 146.6(8) . . . . ?
C4 C5 C13 C12 163.1(9) . . . . ?
C5 C6 C7 C8 96.6(11) . . . . ?
C6 C5 C13 C12 -37.9(14) . . . . ?
C6 C7 C8 C9 -33.9(14) . . . . ?
C7 C8 C9 Pt1 36.3(11) . . . . ?
C7 C8 C9 C10 165.4(10) . . . . ?
C7 C8 C9 C11 -41.3(14) . . . . ?
C8 C9 C11 Pt1 97.0(9) . . . . ?
C8 C9 C11 C12 -3.6(15) . . . . ?
C9 C11 C12 C13 87.3(13) . . . . ?
C10 C9 C11 Pt1 -109.0(7) . . . . ?
C10 C9 C11 C12 150.4(10) . . . . ?
C11 C12 C13 C5 -31.9(14) . . . . ?
C13 C5 C6 Pt1 93.3(8) . . . . ?
C13 C5 C6 C7 -11.5(13) . . . . ?
C14 C15 C16 C17 -178.4(7) . . . . ?
C14 C15 C16 C18 -0.3(11) . . . . ?
C15 C14 C21 C19 -0.3(10) . . . . ?
C15 C14 B1 C22 -16.6(9) . . . . ?
C15 C14 B1 C30 108.0(7) . . . . ?
C15 C14 B1 C38 -132.3(6) . . . . ?
C15 C16 C17 F1 -46.8(10) . . . . ?
C15 C16 C17 F2 -169.4(7) . . . . ?
C15 C16 C17 F3 73.2(9) . . . . ?
C15 C16 C18 C19 0.3(10) . . . . ?
C16 C18 C19 C20 178.5(7) . . . . ?
C16 C18 C19 C21 -0.4(10) . . . . ?
C17 C16 C18 C19 178.5(7) . . . . ?
C18 C16 C17 F1 135.0(8) . . . . ?
C18 C16 C17 F2 12.4(11) . . . . ?
C18 C16 C17 F3 -104.9(8) . . . . ?
C18 C19 C20 F4 -108.3(7) . . . . ?
C18 C19 C20 F5 135.2(7) . . . . ?
C18 C19 C20 F6 11.8(10) . . . . ?
C18 C19 C21 C14 0.4(10) . . . . ?
C20 C19 C21 C14 -178.5(6) . . . . ?
C21 C14 C15 C16 0.3(10) . . . . ?
C21 C14 B1 C22 164.0(6) . . . . ?
C21 C14 B1 C30 -71.3(8) . . . . ?
C21 C14 B1 C38 48.4(8) . . . . ?
C21 C19 C20 F4 70.6(8) . . . . ?
C21 C19 C20 F5 -45.9(9) . . . . ?
C21 C19 C20 F6 -169.3(7) . . . . ?
C22 C23 C24 C25 -173.5(6) . . . . ?
C22 C23 C24 C26 3.8(10) . . . . ?
C23 C22 C29 C27 -0.6(10) . . . . ?
C23 C22 B1 C14 -65.8(7) . . . . ?
C23 C22 B1 C30 172.1(6) . . . . ?
C23 C22 B1 C38 51.4(7) . . . . ?
C23 C24 C25 F7 -56.4(9) . . . . ?
C23 C24 C25 F8 63.2(9) . . . . ?
C23 C24 C25 F9 -177.3(6) . . . . ?
C23 C24 C26 C27 -2.1(10) . . . . ?
C24 C26 C27 C28 -178.2(7) . . . . ?
C24 C26 C27 C29 -0.7(11) . . . . ?
C25 C24 C26 C27 175.2(6) . . . . ?
C26 C24 C25 F7 126.3(7) . . . . ?
C26 C24 C25 F8 -114.2(7) . . . . ?
C26 C24 C25 F9 5.4(10) . . . . ?
C26 C27 C28 F10 65.8(10) . . . . ?
C26 C27 C28 F11 -173.0(7) . . . . ?
C26 C27 C28 F12 -52.9(10) . . . . ?
C26 C27 C29 C22 2.1(11) . . . . ?
C28 C27 C29 C22 179.5(7) . . . . ?
C29 C22 C23 C24 -2.3(10) . . . . ?
C29 C22 B1 C14 108.3(7) . . . . ?
C29 C22 B1 C30 -13.8(9) . . . . ?
C29 C22 B1 C38 -134.5(6) . . . . ?
C29 C27 C28 F10 -111.7(8) . . . . ?
C29 C27 C28 F11 9.5(11) . . . . ?
C29 C27 C28 F12 129.7(7) . . . . ?
C30 C31 C32 C33 178.1(6) . . . . ?
C30 C31 C32 C34 0.5(11) . . . . ?
C31 C30 C37 C35 3.4(10) . . . . ?
C31 C30 B1 C14 14.3(9) . . . . ?
C31 C30 B1 C22 135.0(6) . . . . ?
C31 C30 B1 C38 -105.5(7) . . . . ?
C31 C32 C33 F13 -97.4(8) . . . . ?
C31 C32 C33 F14 142.1(7) . . . . ?
C31 C32 C33 F15 23.4(9) . . . . ?
C31 C32 C34 C35 1.4(10) . . . . ?
C32 C34 C35 C36 -179.2(7) . . . . ?
C32 C34 C35 C37 -0.8(11) . . . . ?
C33 C32 C34 C35 -176.3(7) . . . . ?
C34 C32 C33 F13 80.3(8) . . . . ?
C34 C32 C33 F14 -40.2(9) . . . . ?
C34 C32 C33 F15 -159.0(6) . . . . ?
C34 C35 C36 F16 -6.8(14) . . . . ?
C34 C35 C36 F17 -127.1(9) . . . . ?
C34 C35 C36 F18 127.0(10) . . . . ?
C34 C35 C36 F18A 83.5(11) . . . . ?
C34 C35 C36 F16A -32.5(12) . . . . ?
C34 C35 C36 F17A -153.8(10) . . . . ?
C34 C35 C37 C30 -1.7(11) . . . . ?
C36 C35 C37 C30 176.7(7) . . . . ?
C37 C30 C31 C32 -2.8(10) . . . . ?
C37 C30 B1 C14 -169.8(6) . . . . ?
C37 C30 B1 C22 -49.0(8) . . . . ?
C37 C30 B1 C38 70.5(8) . . . . ?
C37 C35 C36 F16 174.7(11) . . . . ?
C37 C35 C36 F17 54.4(11) . . . . ?
C37 C35 C36 F18 -51.4(12) . . . . ?
C37 C35 C36 F18A -94.9(10) . . . . ?
C37 C35 C36 F16A 149.0(9) . . . . ?
C37 C35 C36 F17A 27.7(13) . . . . ?
C38 C39 C40 C41 179.9(6) . . . . ?
C38 C39 C40 C42 0.0(11) . . . . ?
C39 C38 C45 C43 1.6(9) . . . . ?
C39 C38 B1 C14 -162.2(6) . . . . ?
C39 C38 B1 C22 81.8(7) . . . . ?
C39 C38 B1 C30 -42.1(8) . . . . ?
C39 C40 C41 F19 8.4(10) . . . . ?
C39 C40 C41 F20 -111.6(9) . . . . ?
C39 C40 C41 F21 128.7(8) . . . . ?
C39 C40 C42 C43 0.2(10) . . . . ?
C40 C42 C43 C44 179.4(6) . . . . ?
C40 C42 C43 C45 0.4(9) . . . . ?
C41 C40 C42 C43 -179.7(6) . . . . ?
C42 C40 C41 F19 -171.7(7) . . . . ?
C42 C40 C41 F20 68.3(10) . . . . ?
C42 C40 C41 F21 -51.4(10) . . . . ?
C42 C43 C44 F22 124.8(7) . . . . ?
C42 C43 C44 F23 3.9(10) . . . . ?
C42 C43 C44 F24 -116.5(7) . . . . ?
C42 C43 C45 C38 -1.4(10) . . . . ?
C44 C43 C45 C38 179.6(6) . . . . ?
C45 C38 C39 C40 -0.9(9) . . . . ?
C45 C38 B1 C14 22.7(8) . . . . ?
C45 C38 B1 C22 -93.2(7) . . . . ?
C45 C38 B1 C30 142.9(6) . . . . ?
C45 C43 C44 F22 -56.2(9) . . . . ?
C45 C43 C44 F23 -177.0(6) . . . . ?
C45 C43 C44 F24 62.5(9) . . . . ?
B1 C14 C15 C16 -179.1(6) . . . . ?
B1 C14 C21 C19 179.0(6) . . . . ?
B1 C22 C23 C24 172.3(6) . . . . ?
B1 C22 C29 C27 -174.8(6) . . . . ?
B1 C30 C31 C32 173.4(6) . . . . ?
B1 C30 C37 C35 -172.8(6) . . . . ?
B1 C38 C39 C40 -176.3(6) . . . . ?
B1 C38 C45 C43 177.0(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 72 electrons were 
found in a volume of 358Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2[CH2Cl2] per formula unit 
which account for 168 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 0.000 0.500 1.000 161.4 36.4 '2 dichloromethane'
2 0.183 0.360 0.264 9.2 0.1 ?
3 0.500 0.000 0.500 161.4 36.4 '2 dichloromethane'
4 0.317 0.860 0.236 9.2 0.1 ?
5 0.683 0.140 0.764 9.2 0.1 ?
6 0.817 0.640 0.736 9.2 0.1 ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT971_1884_lem_anderson1  
;
PROBLEM: Check Calcd Resid. Dens.  0.84Ang From S1              3.28 eA-3  
RESPONSE: Pt atoms in particular have such large 
amounts of electron density that the spurious peaks around them are 
responsible for a number of alerts (near them and their direct ligands).
;
_vrf_PLAT972_1884_lem_anderson1  
;
PROBLEM: Check Calcd Resid. Dens.  0.60Ang From Pt1            -3.07 eA-3  
RESPONSE: Pt atoms in particular have such large 
amounts of electron density that the spurious peaks around them are 
responsible for a number of alerts (near them and their direct ligands).
;
_chemical_properties_physical    Light-sensitive,Photo-sensitive
####################################################################### 
# 
# 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_1865_nel_anderson1
_database_code_depnum_ccdc_archive 'CCDC 2377392'
loop_
_audit_author_name
_audit_author_address
'Sophie Anferov'
;Uchicago
United States of America
;
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_audit_creation_date             2024-08-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            '[((P(O(2-CH3-Ph)3)2)Pt)2Ttftt](BArF4)2'
_chemical_name_systematic        
'(μ-2-[4,5-bis(sulfanyl)-2H-1,3-dithiol-2-ylidene]-2H-1,3-dithiole-4,5-dithiolato diradical dication)-bis[(ortho-methylphenylphosphite)]-di-platinum(ii) bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]borate)'
_chemical_formula_moiety         
'0.5(C90 O12 P4 Pt2 S8), B C32 F24, 0.25[], 0.25[], 0.25[], 0.125[], 0.75[], 0.375[]'
_chemical_formula_sum            'C77 H54 B F24 O6 P2 Pt S4'
_chemical_formula_weight         1927.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   26.9879(15)
_cell_length_b                   21.3132(11)
_cell_length_c                   29.4717(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.619(2)
_cell_angle_gamma                90
_cell_volume                     16713.7(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9685
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    1.920
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0941 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.8773.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             7656
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            388919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.745
_diffrn_reflns_theta_max         24.745
_diffrn_reflns_theta_min         1.762
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON II'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            
;
Charge-Integrating Pixel Array Detector (CPADs)
;
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'INCOATEC ImuS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15378
_reflns_number_total             28557
_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       'SAINT V.8.40B (Bruker AXS LLC., 2019)'
_computing_data_collection       'APEX4 v.2022.10-0 (Bruker AXS LLC., 2022)'
_computing_data_reduction        'SAINT V.8.40B (Bruker AXS LLC., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL-2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'XT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         13.234
_refine_diff_density_min         -2.993
_refine_diff_density_rms         0.289
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.441
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1924
_refine_ls_number_reflns         28557
_refine_ls_number_restraints     3432
_refine_ls_R_factor_all          0.2169
_refine_ls_R_factor_gt           0.1272
_refine_ls_restrained_S_all      1.399
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3053
_refine_ls_wR_factor_ref         0.4029
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C83-C82 \\sim C62-C61 \\sim C55-C54 \\sim C68-C69 \\sim C75-C76 \\sim C27-C26
\\sim C13-C12 \\sim C19-C20
 \\sim C41-C40 \\sim C48-C47 \\sim C33-C34
 with sigma of 0.04
 C57-C56 \\sim C57-C58 \\sim C58-C59 \\sim C60-C59 \\sim C60-C61 \\sim C56-C61
\\sim C52-C53 \\sim C53-C54
 \\sim C54-C49 \\sim C50-C49 \\sim C51-C50 \\sim C51-C52 \\sim C71-C70 \\sim
C75-C70 \\sim C72-C71 \\sim C73-
 C72 \\sim C73-C74 \\sim C75-C74 \\sim C67-C68 \\sim C68-C63 \\sim C64-C63
\\sim C65-C64 \\sim C65-C66 ~
 C66-C67 \\sim C85-C86 \\sim C82-C77 \\sim C81-C82 \\sim C78-C77 \\sim C79-C78
\\sim C79-C80 \\sim C80-C81
 \\sim C28-C29 \\sim C28-C33 \\sim C32-C33 \\sim C31-C32 \\sim C31-C30 \\sim
C30-C29 \\sim C12-C7 \\sim C7-C8 ~
 C9-C8 \\sim C10-C9 \\sim C11-C10 \\sim C11-C12 \\sim C14-C15 \\sim C16-C15
\\sim C17-C16 \\sim C17-C18 ~
 C18-C19 \\sim C19-C14 \\sim C26-C21 \\sim C25-C26 \\sim C25-C24 \\sim C23-C24
\\sim C23-C22 \\sim C22-C21
 \\sim C40-C35 \\sim C36-C35 \\sim C37-C36 \\sim C38-C37 \\sim C38-C39 \\sim
C39-C40 \\sim C47-C42 \\sim C43-
 C42 \\sim C44-C43 \\sim C44-C45 \\sim C45-C46 \\sim C46-C47
 with sigma of 0.04
 O12-C84 \\sim O12-C84A
 with sigma of 0.04
 C89-C88 \\sim C89A-C88A
 with sigma of 0.02
 C89-C84 \\sim C89A-C84A
 with sigma of 0.02
 C88-C159 \\sim C88A-C87
 with sigma of 0.02
 C159-C86 \\sim C87-C86A
 with sigma of 0.02
 C86-C85 \\sim C86A-C85A
 with sigma of 0.02
 C85-C84 \\sim C85A-C84A
 with sigma of 0.02
 O12-C89 \\sim O12-C89A
 with sigma of 0.04
 O12-C85 \\sim O12-C85A
 with sigma of 0.04
 C89-C159 \\sim C89A-C87
 with sigma of 0.04
 C89-C85 \\sim C89A-C85A
 with sigma of 0.04
 C88-C86 \\sim C88A-C86A
 with sigma of 0.04
 C88-C84 \\sim C88A-C84A
 with sigma of 0.04
 C159-C85 \\sim C87-C85A
 with sigma of 0.04
 C86-C84 \\sim C86A-C84A
 with sigma of 0.04
 C85A-C155 \\sim C90-C89 \\sim C76-C75 \\sim C62-C61 \\sim C55-C54 \\sim
C20-C19 \\sim C27-C26 \\sim C41-
 C40 \\sim C48-C47 \\sim C34-C33 \\sim C13-C12 \\sim C69-C68 \\sim C83-C82
 with sigma of 0.04
 F34-C137 \\sim F34A-C137 \\sim F35-C137 \\sim F35A-C137 \\sim F36-C137 \\sim
F36A-C137 \\sim F31-C134
 \\sim F31A-C134 \\sim F32-C134 \\sim F32A-C134 \\sim F33-C134 \\sim F33A-C134
 with sigma of 0.04
2. Rigid bond restraints
 F15, F1, C94, F2, F3, C93, C92, C95, C91, C96, C98, B1, C97, C99, C107, C115,
 F4, F5, F6, C100, C106, C108, C114, C116, C122, C101, C104, C109, C112, C117,
 C120, C102, C103, C105, C110, C111, C113, C118, C119, C121, F7, F8, F9, F10,
 F11, F12, F13, F14, F16, F17, F18, F19, F20, F21, F22, F23, F24, F26, F25,
 C126, F27, C125, C124, C127, C123, C128, C130, B2, C129, C131, C139, C147, F28,
  F29, F30, C132, C138, C140, C146, C148, C154, C133, C136, C141, C144, C149,
 C152, C134, C135, C137, C142, C143, C145, C150, C151, C153, F31, F32, F33,
 F33A, F32A, F31A, F34, F35, F36, F35A, F36A, F34A, F37, F38, F39, F40, F41,
 F42, F43, F44, F45, F46, F47, F48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F35) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(F26)
\\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C124) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C128) \\sim Ueq,
Uanis(C130) \\sim Ueq, Uanis(B2) \\sim Ueq, Uanis(C129) \\sim Ueq, Uanis(C131)
\\sim Ueq, Uanis(C139) \\sim Ueq, Uanis(C147) \\sim Ueq, Uanis(F28) \\sim Ueq,
Uanis(F29) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C138)
\\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C148) \\sim Ueq,
Uanis(C154) \\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(C136) \\sim Ueq,
Uanis(C141) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C149) \\sim Ueq,
Uanis(C152) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq,
Uanis(C137) \\sim Ueq, Uanis(C142) \\sim Ueq, Uanis(C143) \\sim Ueq,
Uanis(C145) \\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C151) \\sim Ueq,
Uanis(C153) \\sim Ueq, Uanis(F31) \\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(F33)
\\sim Ueq, Uanis(F33A) \\sim Ueq, Uanis(F32A) \\sim Ueq, Uanis(F31A) \\sim Ueq,
Uanis(F34) \\sim Ueq, Uanis(F36) \\sim Ueq, Uanis(F35A) \\sim Ueq, Uanis(F36A)
\\sim Ueq, Uanis(F34A) \\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(F38) \\sim Ueq,
Uanis(F39) \\sim Ueq, Uanis(F40) \\sim Ueq, Uanis(F41) \\sim Ueq, Uanis(F42)
\\sim Ueq, Uanis(F43) \\sim Ueq, Uanis(F44) \\sim Ueq, Uanis(F45) \\sim Ueq,
Uanis(F46) \\sim Ueq, Uanis(F47) \\sim Ueq, Uanis(F48) \\sim Ueq, Uanis(C102)
\\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(F2) \\sim Ueq,
Uanis(F3) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C95)
\\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C98) \\sim Ueq,
Uanis(B1) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C107)
\\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq,
Uanis(F6) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C108)
\\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C122) \\sim Ueq,
Uanis(C101) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C112) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C111) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C118) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq,
Uanis(F12) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq,
Uanis(F19) \\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C89A) = Uanis(C90) = Uanis(C84A) = Uanis(C88) = Uanis(C85A) = Uanis(C159)
= Uanis(C86) = Uanis(C155) = Uanis(C85) = Uanis(C84) = Uanis(C89) = Uanis(C88A)
= Uanis(C87) = Uanis(C86A) = Uanis(C31) = Uanis(C30)
Uanis(F34A) = Uanis(F34) = Uanis(F35A) = Uanis(F35) = Uanis(F36A) = Uanis(F36)
= Uanis(F32A) = Uanis(F32) = Uanis(F33A) = Uanis(F33) = Uanis(F31) =
Uanis(F31A) = Uanis(F43) = Uanis(F44) = Uanis(F45) = Uanis(F10) = Uanis(F12) =
Uanis(F11) = Uanis(F3) = Uanis(F2) = Uanis(F1) = Uanis(F28) = Uanis(F29) =
Uanis(F30) = Uanis(F26) = Uanis(F25) = Uanis(F27) = Uanis(F38) = Uanis(F14) =
Uanis(F13)
4. Others
 Fixed Sof: C89(0.75) C88(0.75) H88(0.75) C159(0.75) H159(0.75) C86(0.75)
 H86(0.75) C85(0.75) H85(0.75) C84(0.75) C90(0.75) F31(0.5) F32(0.5) F33(0.5)
 F34(0.5) F35(0.5) F36(0.5) C84A(0.25) C85A(0.25) C86A(0.25) H86A(0.25)
 C87(0.25) H87(0.25) C88A(0.25) H88A(0.25) C89A(0.25) H89A(0.25) C155(0.25)
 F35A(0.5) F36A(0.5) F34A(0.5) F33A(0.5) F32A(0.5) F31A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18),
 C22(H22), C23(H23), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32),
  C36(H36), C37(H37), C38(H38), C39(H39), C43(H43), C44(H44), C45(H45),
 C46(H46), C50(H50), C51(H51), C52(H52), C53(H53), C57(H57), C58(H58), C59(H59),
  C60(H60), C64(H64), C65(H65), C66(H66), C67(H67), C71(H71), C72(H72),
 C73(H73), C74(H74), C78(H78), C79(H79), C80(H80), C81(H81), C88(H88),
 C159(H159), C86(H86), C85(H85), C124(H124), C127(H127), C130(H130), C132(H132),
  C135(H135), C138(H138), C140(H140), C143(H143), C146(H146), C148(H148),
 C151(H151), C154(H154), C92(H92), C95(H95), C98(H98), C100(H100), C103(H103),
 C106(H106), C108(H108), C111(H111), C114(H114), C116(H116), C119(H119),
 C122(H122), C86A(H86A), C87(H87), C88A(H88A), C89A(H89A)
5.b Fitted hexagon refined as free rotating group:
 C84A(C85A,C86A,C87,C88A,C89A)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C34(H34A,H34B,
 H34C), C41(H41A,H41B,H41C), C48(H48A,H48B,H48C), C55(H55A,H55B,H55C), C62(H62A,
 H62B,H62C), C69(H69A,H69B,H69C), C76(H76A,H76B,H76C), C83(H83A,H83B,H83C),
 C90(H90A,H90B,H90C)
;
_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 0.23736(2) 0.26878(3) 0.38671(2) 0.0487(2) Uani 1 1 d . . . . .
Pt2 Pt 0.30479(2) 0.75924(3) 0.61804(2) 0.0540(2) Uani 1 1 d . . . . .
S1 S 0.26070(17) 0.29255(18) 0.46446(13) 0.0618(11) Uani 1 1 d . . . . .
S2 S 0.22342(14) 0.37519(16) 0.37075(12) 0.0483(9) Uani 1 1 d . . . . .
S3 S 0.27838(16) 0.41536(17) 0.51267(13) 0.0608(11) Uani 1 1 d . . . . .
S4 S 0.24670(14) 0.48759(16) 0.43079(12) 0.0502(9) Uani 1 1 d . . . . .
S5 S 0.30071(14) 0.54223(17) 0.57102(12) 0.0502(9) Uani 1 1 d . . . . .
S6 S 0.27142(17) 0.61584(18) 0.48941(13) 0.0617(11) Uani 1 1 d . . . . .
S7 S 0.32071(15) 0.65317(16) 0.63292(12) 0.0511(9) Uani 1 1 d . . . . .
S8 S 0.28533(18) 0.73771(17) 0.53980(14) 0.0615(12) Uani 1 1 d . . . . .
P1 P 0.25237(15) 0.16815(17) 0.40393(13) 0.0475(9) Uani 1 1 d . . . . .
P2 P 0.21111(16) 0.24907(18) 0.31184(13) 0.0480(10) Uani 1 1 d . . . . .
P3 P 0.32499(15) 0.77719(17) 0.69341(13) 0.0487(10) Uani 1 1 d . . . . .
P4 P 0.28629(16) 0.85966(18) 0.60092(14) 0.0579(11) Uani 1 1 d . . . . .
O1 O 0.2968(4) 0.1545(5) 0.4440(3) 0.067(3) Uani 1 1 d . . . . .
O2 O 0.2083(4) 0.1294(5) 0.4211(3) 0.066(3) Uani 1 1 d . . . . .
O3 O 0.2617(5) 0.1300(5) 0.3620(3) 0.081(4) Uani 1 1 d . . . . .
O4 O 0.2518(4) 0.2307(4) 0.2815(4) 0.062(3) Uani 1 1 d . . . . .
O5 O 0.1735(4) 0.1943(5) 0.2966(3) 0.061(3) Uani 1 1 d . . . . .
O6 O 0.1837(4) 0.3106(4) 0.2902(3) 0.054(3) Uani 1 1 d . . . . .
O7 O 0.3507(4) 0.7176(4) 0.7188(3) 0.056(3) Uani 1 1 d . . . . .
O8 O 0.3632(4) 0.8326(4) 0.7042(3) 0.059(3) Uani 1 1 d . . . . .
O9 O 0.2820(4) 0.7982(4) 0.7200(3) 0.057(3) Uani 1 1 d . . . . .
O10 O 0.3232(5) 0.8958(6) 0.5731(5) 0.106(5) Uani 1 1 d . . . . .
O11 O 0.2825(4) 0.9007(4) 0.6440(3) 0.065(3) Uani 1 1 d . . . . .
O12 O 0.2355(5) 0.8721(5) 0.5666(4) 0.091(4) Uani 1 1 d D . . . .
C1 C 0.2590(5) 0.3739(7) 0.4635(5) 0.054(4) Uani 1 1 d . . . . .
C2 C 0.2447(5) 0.4075(7) 0.4243(5) 0.052(4) Uani 1 1 d . . . . .
C3 C 0.2697(5) 0.4875(7) 0.4882(5) 0.054(4) Uani 1 1 d . . . . .
C4 C 0.2798(5) 0.5425(7) 0.5134(5) 0.052(4) Uani 1 1 d . . . . .
C5 C 0.3033(6) 0.6233(6) 0.5784(5) 0.051(4) Uani 1 1 d . . . . .
C6 C 0.2874(6) 0.6563(6) 0.5397(5) 0.052(4) Uani 1 1 d . . . . .
C7 C 0.3422(7) 0.1912(9) 0.4566(6) 0.079(5) Uani 1 1 d D . . . .
C8 C 0.3648(6) 0.2217(9) 0.4242(8) 0.093(6) Uani 1 1 d D . . . .
H8 H 0.350855 0.218588 0.392481 0.111 Uiso 1 1 calc R U . . .
C9 C 0.4070(8) 0.2562(12) 0.4377(8) 0.128(10) Uani 1 1 d D . . . .
H9 H 0.424368 0.275066 0.415679 0.154 Uiso 1 1 calc R U . . .
C10 C 0.4239(9) 0.2629(13) 0.4840(8) 0.135(11) Uani 1 1 d D . . . .
H10 H 0.452324 0.288884 0.493791 0.162 Uiso 1 1 calc R U . . .
C11 C 0.4017(9) 0.2338(12) 0.5168(9) 0.135(11) Uani 1 1 d D . . . .
H11 H 0.415583 0.238369 0.548382 0.162 Uiso 1 1 calc R U . . .
C12 C 0.3584(7) 0.1971(10) 0.5039(7) 0.101(7) Uani 1 1 d D . . . .
C13 C 0.3314(7) 0.1683(9) 0.5384(6) 0.080(5) Uani 1 1 d D . . . .
H13A H 0.350073 0.176122 0.569386 0.120 Uiso 1 1 calc R U . . .
H13B H 0.328464 0.122982 0.533047 0.120 Uiso 1 1 calc R U . . .
H13C H 0.297760 0.186739 0.535712 0.120 Uiso 1 1 calc R U . . .
C14 C 0.1984(6) 0.1309(7) 0.4667(5) 0.066(5) Uani 1 1 d D . . . .
C15 C 0.1705(6) 0.1809(8) 0.4791(5) 0.067(5) Uani 1 1 d D . . . .
H15 H 0.159693 0.213856 0.458103 0.081 Uiso 1 1 calc R U . . .
C16 C 0.1592(8) 0.1811(9) 0.5224(6) 0.099(7) Uani 1 1 d D . . . .
H16 H 0.138641 0.213601 0.531192 0.119 Uiso 1 1 calc R U . . .
C17 C 0.1773(8) 0.1340(10) 0.5541(6) 0.111(8) Uani 1 1 d D . . . .
H17 H 0.170707 0.135788 0.584786 0.133 Uiso 1 1 calc R U . . .
C18 C 0.2051(7) 0.0846(9) 0.5400(5) 0.082(6) Uani 1 1 d D . . . .
H18 H 0.216524 0.051687 0.560938 0.098 Uiso 1 1 calc R U . . .
C19 C 0.2161(7) 0.0832(8) 0.4958(5) 0.074(5) Uani 1 1 d D . . . .
C20 C 0.2460(7) 0.0279(8) 0.4808(6) 0.086(6) Uani 1 1 d D . . . .
H20A H 0.226185 0.007138 0.454124 0.128 Uiso 1 1 calc R U . . .
H20B H 0.253552 -0.002140 0.506198 0.128 Uiso 1 1 calc R U . . .
H20C H 0.277528 0.043422 0.472526 0.128 Uiso 1 1 calc R U . . .
C21 C 0.2593(7) 0.0628(7) 0.3604(5) 0.072(5) Uani 1 1 d D . . . .
C22 C 0.2124(8) 0.0351(8) 0.3467(6) 0.091(7) Uani 1 1 d D . . . .
H22 H 0.182511 0.059151 0.339334 0.110 Uiso 1 1 calc R U . . .
C23 C 0.2121(8) -0.0316(9) 0.3446(7) 0.093(6) Uani 1 1 d D . . . .
H23 H 0.181263 -0.053520 0.335931 0.111 Uiso 1 1 calc R U . . .
C24 C 0.2566(9) -0.0644(10) 0.3550(6) 0.106(8) Uani 1 1 d D . . . .
H24 H 0.255878 -0.108999 0.354974 0.127 Uiso 1 1 calc R U . . .
C25 C 0.3027(9) -0.0336(9) 0.3656(6) 0.091(6) Uani 1 1 d D . . . .
H25 H 0.332640 -0.057824 0.370193 0.109 Uiso 1 1 calc R U . . .
C26 C 0.3065(7) 0.0316(8) 0.3698(5) 0.072(5) Uani 1 1 d D . . . .
C27 C 0.3564(7) 0.0594(13) 0.3858(8) 0.131(10) Uani 1 1 d D . . . .
H27A H 0.358448 0.100471 0.371253 0.196 Uiso 1 1 calc R U . . .
H27B H 0.382485 0.031734 0.377500 0.196 Uiso 1 1 calc R U . . .
H27C H 0.361465 0.064505 0.419303 0.196 Uiso 1 1 calc R U . . .
C28 C 0.3046(8) 0.2517(9) 0.2921(7) 0.078(5) Uani 1 1 d D . . . .
C29 C 0.3165(8) 0.3121(10) 0.3035(8) 0.109(8) Uani 1 1 d D . . . .
H29 H 0.291211 0.343130 0.303423 0.131 Uiso 1 1 calc R U . . .
C30 C 0.3670(7) 0.3266(10) 0.3153(8) 0.105(3) Uani 1 1 d D . . . .
H30 H 0.376700 0.367063 0.327112 0.126 Uiso 1 1 calc R U . . .
C31 C 0.4030(8) 0.2836(9) 0.3101(8) 0.105(3) Uani 1 1 d D . . . .
H31 H 0.437331 0.295900 0.315735 0.126 Uiso 1 1 calc R U . . .
C32 C 0.3908(7) 0.2221(10) 0.2967(7) 0.099(7) Uani 1 1 d D . . . .
H32 H 0.416208 0.192117 0.294309 0.119 Uiso 1 1 calc R U . . .
C33 C 0.3401(8) 0.2060(8) 0.2871(7) 0.095(7) Uani 1 1 d D . . . .
C34 C 0.3244(8) 0.1428(8) 0.2710(6) 0.086(6) Uani 1 1 d D . . . .
H34A H 0.293542 0.131389 0.282433 0.129 Uiso 1 1 calc R U . . .
H34B H 0.350989 0.112761 0.282448 0.129 Uiso 1 1 calc R U . . .
H34C H 0.318099 0.142185 0.237241 0.129 Uiso 1 1 calc R U . . .
C35 C 0.1214(7) 0.1979(7) 0.3004(5) 0.067(5) Uani 1 1 d D . . . .
C36 C 0.1065(7) 0.2083(10) 0.3418(6) 0.089(6) Uani 1 1 d D . . . .
H36 H 0.130685 0.212867 0.368986 0.107 Uiso 1 1 calc R U . . .
C37 C 0.0568(7) 0.2120(10) 0.3435(8) 0.098(7) Uani 1 1 d D . . . .
H37 H 0.045744 0.222772 0.371426 0.118 Uiso 1 1 calc R U . . .
C38 C 0.0224(8) 0.2002(11) 0.3045(9) 0.109(8) Uani 1 1 d D . . . .
H38 H -0.012408 0.204049 0.305847 0.131 Uiso 1 1 calc R U . . .
C39 C 0.0370(8) 0.1825(10) 0.2628(9) 0.110(8) Uani 1 1 d D . . . .
H39 H 0.012644 0.171319 0.237000 0.132 Uiso 1 1 calc R U . . .
C40 C 0.0881(8) 0.1818(8) 0.2600(6) 0.093(7) Uani 1 1 d D . . . .
C41 C 0.1054(8) 0.1632(9) 0.2157(6) 0.099(7) Uani 1 1 d D . . . .
H41A H 0.099879 0.198205 0.193896 0.148 Uiso 1 1 calc R U . . .
H41B H 0.086159 0.126620 0.202530 0.148 Uiso 1 1 calc R U . . .
H41C H 0.141202 0.152729 0.222016 0.148 Uiso 1 1 calc R U . . .
C42 C 0.1554(5) 0.3222(6) 0.2474(4) 0.049(4) Uani 1 1 d D . . . .
C43 C 0.1746(6) 0.3098(7) 0.2081(4) 0.057(4) Uani 1 1 d D . . . .
H43 H 0.206832 0.291157 0.209895 0.069 Uiso 1 1 calc R U . . .
C44 C 0.1465(6) 0.3250(8) 0.1659(5) 0.073(5) Uani 1 1 d D . . . .
H44 H 0.158308 0.314845 0.138167 0.087 Uiso 1 1 calc R U . . .
C45 C 0.1007(6) 0.3552(7) 0.1647(5) 0.067(5) Uani 1 1 d D . . . .
H45 H 0.082409 0.368317 0.135855 0.080 Uiso 1 1 calc R U . . .
C46 C 0.0810(6) 0.3667(7) 0.2044(5) 0.062(4) Uani 1 1 d D . . . .
H46 H 0.048283 0.384076 0.202503 0.075 Uiso 1 1 calc R U . . .
C47 C 0.1093(5) 0.3527(7) 0.2468(5) 0.058(4) Uani 1 1 d D . . . .
C48 C 0.0896(5) 0.3659(7) 0.2902(5) 0.058(4) Uani 1 1 d D . . . .
H48A H 0.069285 0.330396 0.297432 0.087 Uiso 1 1 calc R U . . .
H48B H 0.068811 0.403871 0.286178 0.087 Uiso 1 1 calc R U . . .
H48C H 0.117807 0.372312 0.315375 0.087 Uiso 1 1 calc R U . . .
C49 C 0.3673(5) 0.7034(6) 0.7661(4) 0.045(3) Uani 1 1 d D . . . .
C50 C 0.3498(6) 0.7324(7) 0.8008(5) 0.057(4) Uani 1 1 d D . . . .
H50 H 0.325730 0.764983 0.794030 0.068 Uiso 1 1 calc R U . . .
C51 C 0.3666(6) 0.7153(7) 0.8473(5) 0.061(4) Uani 1 1 d D . . . .
H51 H 0.353686 0.734387 0.872090 0.073 Uiso 1 1 calc R U . . .
C52 C 0.4037(6) 0.6682(7) 0.8543(5) 0.062(4) Uani 1 1 d D . . . .
H52 H 0.417141 0.655932 0.884891 0.075 Uiso 1 1 calc R U . . .
C53 C 0.4209(5) 0.6394(7) 0.8183(4) 0.055(4) Uani 1 1 d D . . . .
H53 H 0.445489 0.607251 0.824606 0.065 Uiso 1 1 calc R U . . .
C54 C 0.4035(5) 0.6558(6) 0.7736(4) 0.046(3) Uani 1 1 d D . . . .
C55 C 0.4220(6) 0.6237(7) 0.7350(4) 0.061(4) Uani 1 1 d D . . . .
H55A H 0.446120 0.591043 0.747266 0.092 Uiso 1 1 calc R U . . .
H55B H 0.438454 0.654304 0.717672 0.092 Uiso 1 1 calc R U . . .
H55C H 0.393607 0.604551 0.714627 0.092 Uiso 1 1 calc R U . . .
C56 C 0.3839(6) 0.8552(7) 0.7467(5) 0.064(4) Uani 1 1 d D . . . .
C57 C 0.3569(6) 0.8980(7) 0.7684(5) 0.066(4) Uani 1 1 d D . . . .
H57 H 0.325377 0.913193 0.753214 0.079 Uiso 1 1 calc R U . . .
C58 C 0.3767(6) 0.9187(8) 0.8130(5) 0.071(5) Uani 1 1 d D . . . .
H58 H 0.357657 0.945462 0.829271 0.085 Uiso 1 1 calc R U . . .
C59 C 0.4241(5) 0.8995(8) 0.8328(5) 0.060(4) Uani 1 1 d D . . . .
H59 H 0.437936 0.913136 0.862918 0.072 Uiso 1 1 calc R U . . .
C60 C 0.4518(6) 0.8601(7) 0.8086(5) 0.071(5) Uani 1 1 d D . . . .
H60 H 0.484737 0.847942 0.822568 0.085 Uiso 1 1 calc R U . . .
C61 C 0.4331(5) 0.8385(7) 0.7657(5) 0.055(4) Uani 1 1 d D . . . .
C62 C 0.4646(6) 0.7961(8) 0.7408(6) 0.070(5) Uani 1 1 d D . . . .
H62A H 0.467473 0.754673 0.755515 0.105 Uiso 1 1 calc R U . . .
H62B H 0.498191 0.814268 0.742270 0.105 Uiso 1 1 calc R U . . .
H62C H 0.448631 0.791753 0.708585 0.105 Uiso 1 1 calc R U . . .
C63 C 0.2366(7) 0.7670(7) 0.7201(6) 0.064(4) Uani 1 1 d D . . . .
C64 C 0.2309(7) 0.7039(8) 0.7142(7) 0.079(5) Uani 1 1 d D . . . .
H64 H 0.258186 0.679501 0.707374 0.095 Uiso 1 1 calc R U . . .
C65 C 0.1865(6) 0.6749(8) 0.7181(7) 0.089(6) Uani 1 1 d D . . . .
H65 H 0.183252 0.630668 0.715332 0.107 Uiso 1 1 calc R U . . .
C66 C 0.1456(7) 0.7125(9) 0.7262(7) 0.093(6) Uani 1 1 d D . . . .
H66 H 0.114196 0.693285 0.727741 0.112 Uiso 1 1 calc R U . . .
C67 C 0.1508(8) 0.7769(8) 0.7320(7) 0.096(7) Uani 1 1 d D . . . .
H67 H 0.123448 0.801695 0.738247 0.115 Uiso 1 1 calc R U . . .
C68 C 0.1969(6) 0.8047(7) 0.7284(6) 0.064(4) Uani 1 1 d D . . . .
C69 C 0.2024(6) 0.8738(6) 0.7347(6) 0.068(5) Uani 1 1 d D . . . .
H69A H 0.228714 0.882574 0.761126 0.102 Uiso 1 1 calc R U . . .
H69B H 0.170528 0.891693 0.740167 0.102 Uiso 1 1 calc R U . . .
H69C H 0.211745 0.892517 0.706934 0.102 Uiso 1 1 calc R U . . .
C70 C 0.3707(12) 0.8717(9) 0.5599(7) 0.127(12) Uani 1 1 d D . . . .
C71 C 0.4079(9) 0.8604(10) 0.6000(8) 0.097(7) Uani 1 1 d D . . . .
H71 H 0.401332 0.866180 0.630440 0.117 Uiso 1 1 calc R U . . .
C72 C 0.4517(10) 0.8415(11) 0.5914(9) 0.122(8) Uani 1 1 d D . . . .
H72 H 0.477608 0.832252 0.616497 0.146 Uiso 1 1 calc R U . . .
C73 C 0.4617(11) 0.8343(13) 0.5470(10) 0.144(11) Uani 1 1 d D . . . .
H73 H 0.494366 0.824040 0.541369 0.173 Uiso 1 1 calc R U . . .
C74 C 0.4218(9) 0.8429(10) 0.5110(8) 0.102(7) Uani 1 1 d D . . . .
H74 H 0.426610 0.830957 0.480963 0.123 Uiso 1 1 calc R U . . .
C75 C 0.3754(10) 0.8677(11) 0.5160(8) 0.131(10) Uani 1 1 d D . . . .
C76 C 0.3365(9) 0.8789(11) 0.4765(8) 0.148(11) Uani 1 1 d D . . . .
H76A H 0.322424 0.838739 0.464347 0.222 Uiso 1 1 calc R U . . .
H76B H 0.350888 0.901045 0.452643 0.222 Uiso 1 1 calc R U . . .
H76C H 0.309802 0.904560 0.485930 0.222 Uiso 1 1 calc R U . . .
C77 C 0.2697(6) 0.9664(7) 0.6466(5) 0.059(4) Uani 1 1 d D . . . .
C78 C 0.2189(7) 0.9786(8) 0.6437(6) 0.082(6) Uani 1 1 d D . . . .
H78 H 0.194627 0.946609 0.634963 0.098 Uiso 1 1 calc R U . . .
C79 C 0.2047(8) 1.0372(8) 0.6535(6) 0.085(6) Uani 1 1 d D . . . .
H79 H 0.170092 1.046642 0.652182 0.102 Uiso 1 1 calc R U . . .
C80 C 0.2399(7) 1.0830(9) 0.6652(6) 0.082(5) Uani 1 1 d D . . . .
H80 H 0.229728 1.124154 0.671825 0.098 Uiso 1 1 calc R U . . .
C81 C 0.2888(7) 1.0697(7) 0.6672(5) 0.074(5) Uani 1 1 d D . . . .
H81 H 0.312387 1.102582 0.675558 0.088 Uiso 1 1 calc R U . . .
C82 C 0.3072(6) 1.0113(7) 0.6581(5) 0.063(4) Uani 1 1 d D . . . .
C83 C 0.3605(7) 0.9959(8) 0.6613(7) 0.098(7) Uani 1 1 d D . . . .
H83A H 0.370188 0.965150 0.685839 0.147 Uiso 1 1 calc R U . . .
H83B H 0.380667 1.034094 0.668125 0.147 Uiso 1 1 calc R U . . .
H83C H 0.366505 0.978326 0.631921 0.147 Uiso 1 1 calc R U . . .
C89 C 0.1688(9) 0.8200(13) 0.5175(8) 0.105(3) Uani 0.75 1 d D . P A 1
C88 C 0.1260(9) 0.7829(13) 0.5161(9) 0.105(3) Uani 0.75 1 d D . P A 1
H88 H 0.106929 0.771798 0.487131 0.126 Uiso 0.75 1 calc R U P A 1
C159 C 0.1105(10) 0.7617(12) 0.5564(9) 0.105(3) Uani 0.75 1 d D . P A 1
H159 H 0.079995 0.738803 0.554555 0.126 Uiso 0.75 1 calc R U P A 1
C86 C 0.1392(10) 0.7739(13) 0.5991(9) 0.105(3) Uani 0.75 1 d D . P A 1
H86 H 0.130827 0.756011 0.626380 0.126 Uiso 0.75 1 calc R U P A 1
C85 C 0.1804(9) 0.8131(13) 0.6006(8) 0.105(3) Uani 0.75 1 d D . P A 1
H85 H 0.199479 0.824924 0.629441 0.126 Uiso 0.75 1 calc R U P A 1
C84 C 0.1939(9) 0.8349(13) 0.5599(8) 0.105(3) Uani 0.75 1 d D . P A 1
C90 C 0.1846(11) 0.8467(13) 0.4750(9) 0.105(3) Uani 0.75 1 d D . P A 1
H90A H 0.158272 0.838769 0.448400 0.158 Uiso 1 1 calc R U . A 1
H90B H 0.215930 0.826713 0.469977 0.158 Uiso 1 1 calc R U . A 1
H90C H 0.189838 0.892000 0.478811 0.158 Uiso 1 1 calc R U . A 1
F25 F 0.1288(4) 0.3242(6) 0.4908(4) 0.1021(8) Uani 1 1 d . U . . .
F26 F 0.0605(5) 0.3402(6) 0.4444(4) 0.1021(8) Uani 1 1 d . U . . .
F27 F 0.1274(4) 0.3279(6) 0.4185(4) 0.1021(8) Uani 1 1 d . U . . .
F28 F 0.1069(4) 0.5730(5) 0.5598(4) 0.1021(8) Uani 1 1 d . U . . .
F29 F 0.1700(4) 0.5136(6) 0.5809(4) 0.1021(8) Uani 1 1 d . U . . .
F30 F 0.1799(4) 0.5965(6) 0.5479(4) 0.1021(8) Uani 1 1 d . U . . .
F31 F 0.0407(9) 0.8098(12) 0.2977(7) 0.1021(8) Uani 0.5 1 d D U P B 1
F32 F 0.1180(8) 0.8084(12) 0.3303(8) 0.1021(8) Uani 0.5 1 d D U P B 1
F33 F 0.0607(10) 0.8567(11) 0.3598(8) 0.1021(8) Uani 0.5 1 d D U P B 1
F34 F -0.0552(9) 0.7350(11) 0.4404(8) 0.1021(8) Uani 0.5 1 d D U P C 1
F35 F -0.0414(9) 0.6395(10) 0.4549(8) 0.1021(8) Uani 0.5 1 d D U P C 1
F36 F 0.0055(11) 0.7057(11) 0.4942(7) 0.1021(8) Uani 0.5 1 d D U P C 1
F37 F -0.0014(5) 0.5046(6) 0.1712(4) 0.127(4) Uani 1 1 d . U . . .
F38 F 0.0243(4) 0.5965(6) 0.1896(4) 0.1021(8) Uani 1 1 d . U . . .
F39 F 0.0737(5) 0.5224(6) 0.1887(3) 0.109(3) Uani 1 1 d . U . . .
F40 F -0.0934(3) 0.4304(5) 0.2871(4) 0.086(3) Uani 1 1 d . U . . .
F41 F -0.0373(3) 0.3721(5) 0.3223(4) 0.084(3) Uani 1 1 d . U . . .
F42 F -0.0669(4) 0.4485(5) 0.3578(4) 0.092(3) Uani 1 1 d . U . . .
F43 F 0.3141(5) 0.6958(5) 0.3829(4) 0.1021(8) Uani 1 1 d . U . . .
F44 F 0.2537(5) 0.7211(6) 0.4200(4) 0.1021(8) Uani 1 1 d . U . . .
F45 F 0.2485(5) 0.7473(6) 0.3499(4) 0.1021(8) Uani 1 1 d . U . . .
F46 F 0.2706(4) 0.5317(5) 0.2564(3) 0.096(3) Uani 1 1 d . U . . .
F47 F 0.2914(3) 0.4704(4) 0.3130(3) 0.077(3) Uani 1 1 d . U . . .
F48 F 0.2206(4) 0.4570(5) 0.2701(3) 0.084(3) Uani 1 1 d . U . . .
C123 C 0.1139(5) 0.5260(7) 0.4180(5) 0.050(3) Uani 1 1 d . U . . .
C124 C 0.1107(5) 0.4608(7) 0.4166(5) 0.056(3) Uani 1 1 d . U . . .
H124 H 0.103530 0.440193 0.387691 0.067 Uiso 1 1 calc R U . . .
C125 C 0.1180(6) 0.4247(9) 0.4575(6) 0.071(4) Uani 1 1 d . U . . .
C126 C 0.1103(8) 0.3554(9) 0.4538(7) 0.090(4) Uani 1 1 d . U . . .
C127 C 0.1317(6) 0.4514(9) 0.4999(5) 0.069(4) Uani 1 1 d . U . . .
H127 H 0.137245 0.426937 0.527165 0.082 Uiso 1 1 calc R U . . .
C128 C 0.1373(6) 0.5176(9) 0.5011(5) 0.067(3) Uani 1 1 d . U . . .
C129 C 0.1496(7) 0.5504(11) 0.5471(6) 0.085(4) Uani 1 1 d . U . . .
C130 C 0.1278(5) 0.5523(8) 0.4625(5) 0.056(3) Uani 1 1 d . U . . .
H130 H 0.130511 0.596588 0.465253 0.067 Uiso 1 1 calc R U . . .
C131 C 0.0781(5) 0.6360(7) 0.3812(4) 0.049(3) Uani 1 1 d . U . . .
C132 C 0.0846(5) 0.6913(7) 0.3560(5) 0.056(3) Uani 1 1 d . U . . .
H132 H 0.106097 0.690134 0.333606 0.067 Uiso 1 1 calc R U . . .
C133 C 0.0604(6) 0.7475(8) 0.3632(6) 0.066(3) Uani 1 1 d . U . . .
C134 C 0.0706(7) 0.8037(9) 0.3369(6) 0.092(3) Uani 1 1 d D U . . .
C135 C 0.0273(6) 0.7509(8) 0.3948(6) 0.067(4) Uani 1 1 d . U . . .
H135 H 0.011398 0.789293 0.400413 0.080 Uiso 1 1 calc R U . . .
C136 C 0.0184(6) 0.6964(8) 0.4178(5) 0.069(3) Uani 1 1 d . U . . .
C137 C -0.0175(7) 0.6965(8) 0.4516(6) 0.093(3) Uani 1 1 d D U . . .
C138 C 0.0429(5) 0.6399(7) 0.4115(4) 0.053(3) Uani 1 1 d . U . . .
H138 H 0.035717 0.603600 0.427866 0.064 Uiso 1 1 calc R U . . .
C139 C 0.0624(5) 0.5366(7) 0.3305(5) 0.053(3) Uani 1 1 d . U . . .
C140 C 0.0628(5) 0.5487(7) 0.2837(4) 0.048(3) Uani 1 1 d . U . . .
H140 H 0.088874 0.573625 0.275169 0.058 Uiso 1 1 calc R U . . .
C141 C 0.0248(6) 0.5243(7) 0.2489(5) 0.058(3) Uani 1 1 d . U . . .
C142 C 0.0276(8) 0.5365(9) 0.2001(6) 0.076(4) Uani 1 1 d . U . . .
C143 C -0.0126(5) 0.4865(7) 0.2603(5) 0.060(3) Uani 1 1 d . U . . .
H143 H -0.037040 0.468384 0.237048 0.073 Uiso 1 1 calc R U . . .
C144 C -0.0136(5) 0.4756(7) 0.3064(5) 0.056(3) Uani 1 1 d . U . . .
C145 C -0.0542(6) 0.4314(9) 0.3189(6) 0.071(4) Uani 1 1 d . U . . .
C146 C 0.0234(6) 0.4996(7) 0.3400(5) 0.060(4) Uani 1 1 d . U . . .
H146 H 0.021925 0.490190 0.371217 0.072 Uiso 1 1 calc R U . . .
C147 C 0.1593(5) 0.5808(7) 0.3566(4) 0.050(3) Uani 1 1 d . U . . .
C148 C 0.1896(5) 0.6309(7) 0.3738(5) 0.056(3) Uani 1 1 d . U . . .
H148 H 0.176355 0.660958 0.392347 0.067 Uiso 1 1 calc R U . . .
C149 C 0.2385(6) 0.6393(9) 0.3652(5) 0.069(3) Uani 1 1 d . U . . .
C150 C 0.2653(8) 0.7005(9) 0.3805(8) 0.092(4) Uani 1 1 d . U . . .
C151 C 0.2582(6) 0.5961(8) 0.3373(5) 0.062(4) Uani 1 1 d . U . . .
H151 H 0.290983 0.601656 0.330276 0.075 Uiso 1 1 calc R U . . .
C152 C 0.2296(6) 0.5455(8) 0.3203(5) 0.065(4) Uani 1 1 d . U . . .
C153 C 0.2519(6) 0.5000(9) 0.2904(5) 0.065(3) Uani 1 1 d . U . . .
C154 C 0.1817(5) 0.5381(8) 0.3301(5) 0.057(3) Uani 1 1 d . U . . .
H154 H 0.163014 0.502225 0.318249 0.068 Uiso 1 1 calc R U . . .
B2 B 0.1036(6) 0.5686(9) 0.3708(6) 0.053(3) Uani 1 1 d . U . . .
F1 F 0.5854(4) 0.3517(6) 0.5928(4) 0.1021(8) Uani 1 1 d . U . . .
F2 F 0.5811(5) 0.2545(6) 0.5853(4) 0.1021(8) Uani 1 1 d . U . . .
F3 F 0.5372(4) 0.3170(5) 0.5362(4) 0.1021(8) Uani 1 1 d . U . . .
F4 F 0.4579(4) 0.1882(5) 0.7178(3) 0.088(3) Uani 1 1 d . U . . .
F5 F 0.3895(4) 0.1874(4) 0.6693(4) 0.093(3) Uani 1 1 d . U . . .
F6 F 0.4551(4) 0.1400(5) 0.6535(4) 0.101(3) Uani 1 1 d . U . . .
F7 F 0.6174(4) 0.4772(7) 0.7693(5) 0.141(5) Uani 1 1 d . U . . .
F8 F 0.5993(4) 0.5143(6) 0.7058(4) 0.118(4) Uani 1 1 d . U . . .
F9 F 0.5916(4) 0.5680(5) 0.7645(5) 0.117(4) Uani 1 1 d . U . . .
F10 F 0.4754(4) 0.4631(5) 0.8616(4) 0.1021(8) Uani 1 1 d . U . . .
F11 F 0.4035(5) 0.4815(5) 0.8263(4) 0.1021(8) Uani 1 1 d . U . . .
F12 F 0.4305(4) 0.3898(6) 0.8301(4) 0.1021(8) Uani 1 1 d . U . . .
F13 F 0.4480(5) 0.4800(5) 0.4577(4) 0.1021(8) Uani 1 1 d . U . . .
F14 F 0.3839(4) 0.4252(6) 0.4688(4) 0.1021(8) Uani 1 1 d . U . . .
F15 F 0.3749(4) 0.5169(5) 0.4476(3) 0.094(3) Uani 1 1 d . U . . .
F16 F 0.4915(4) 0.6680(5) 0.5722(4) 0.089(3) Uani 1 1 d . U . . .
F17 F 0.4150(4) 0.6919(4) 0.5627(4) 0.091(3) Uani 1 1 d . U . . .
F18 F 0.4524(4) 0.6697(4) 0.6305(3) 0.078(3) Uani 1 1 d . U . . .
F19 F 0.2627(4) 0.2964(4) 0.5752(3) 0.075(2) Uani 1 1 d . U . . .
F20 F 0.1971(4) 0.3413(5) 0.5945(4) 0.093(3) Uani 1 1 d . U . . .
F21 F 0.2437(4) 0.2789(5) 0.6409(3) 0.085(3) Uani 1 1 d . U . . .
F22 F 0.2309(3) 0.5620(4) 0.6660(3) 0.066(2) Uani 1 1 d . U . . .
F23 F 0.2302(3) 0.5014(4) 0.7241(3) 0.068(2) Uani 1 1 d . U . . .
F24 F 0.2939(3) 0.5619(4) 0.7218(3) 0.062(2) Uani 1 1 d . U . . .
C91 C 0.4445(6) 0.3638(7) 0.6383(5) 0.058(3) Uani 1 1 d . U . . .
C92 C 0.4838(6) 0.3599(8) 0.6133(5) 0.061(3) Uani 1 1 d . U . . .
H92 H 0.493633 0.396974 0.599217 0.074 Uiso 1 1 calc R U . . .
C93 C 0.5099(6) 0.3036(8) 0.6078(5) 0.066(3) Uani 1 1 d . U . . .
C94 C 0.5536(9) 0.3046(8) 0.5836(7) 0.094(4) Uani 1 1 d . U . . .
C95 C 0.4944(6) 0.2480(8) 0.6265(6) 0.064(4) Uani 1 1 d . U . . .
H95 H 0.510261 0.209204 0.621995 0.076 Uiso 1 1 calc R U . . .
C96 C 0.4563(6) 0.2507(8) 0.6513(6) 0.062(3) Uani 1 1 d . U . . .
C97 C 0.4406(7) 0.1908(9) 0.6729(7) 0.076(4) Uani 1 1 d . U . . .
C98 C 0.4310(6) 0.3066(7) 0.6564(5) 0.055(3) Uani 1 1 d . U . . .
H98 H 0.403554 0.305914 0.672765 0.066 Uiso 1 1 calc R U . . .
C99 C 0.4533(5) 0.4522(6) 0.6974(5) 0.049(3) Uani 1 1 d . U . . .
C100 C 0.5016(6) 0.4768(7) 0.7010(5) 0.058(4) Uani 1 1 d . U . . .
H100 H 0.514909 0.483025 0.673420 0.069 Uiso 1 1 calc R U . . .
C101 C 0.5301(6) 0.4921(7) 0.7403(6) 0.061(3) Uani 1 1 d . U . . .
C102 C 0.5819(7) 0.5165(10) 0.7412(7) 0.082(4) Uani 1 1 d . U . . .
C103 C 0.5149(6) 0.4843(7) 0.7814(5) 0.061(4) Uani 1 1 d . U . . .
H103 H 0.535716 0.495858 0.809433 0.073 Uiso 1 1 calc R U . . .
C104 C 0.4662(6) 0.4580(8) 0.7810(5) 0.064(3) Uani 1 1 d . U . . .
C105 C 0.4463(7) 0.4478(11) 0.8239(6) 0.087(4) Uani 1 1 d . U . . .
C106 C 0.4368(5) 0.4433(6) 0.7392(5) 0.051(3) Uani 1 1 d . U . . .
H106 H 0.404222 0.426451 0.739049 0.062 Uiso 1 1 calc R U . . .
C107 C 0.4235(5) 0.4811(7) 0.6063(5) 0.057(3) Uani 1 1 d . U . . .
C108 C 0.4133(5) 0.4610(7) 0.5592(5) 0.051(3) Uani 1 1 d . U . . .
H108 H 0.406099 0.418134 0.552306 0.061 Uiso 1 1 calc R U . . .
C109 C 0.4139(5) 0.5030(7) 0.5240(5) 0.055(3) Uani 1 1 d . U . . .
C110 C 0.4058(9) 0.4815(9) 0.4749(6) 0.087(4) Uani 1 1 d . U . . .
C111 C 0.4246(6) 0.5652(7) 0.5334(5) 0.060(4) Uani 1 1 d . U . . .
H111 H 0.425381 0.594029 0.508930 0.072 Uiso 1 1 calc R U . . .
C112 C 0.4343(5) 0.5856(7) 0.5782(5) 0.052(3) Uani 1 1 d . U . . .
C113 C 0.4490(7) 0.6531(8) 0.5860(6) 0.071(4) Uani 1 1 d . U . . .
C114 C 0.4334(5) 0.5446(7) 0.6136(5) 0.055(3) Uani 1 1 d . U . . .
H114 H 0.439717 0.560011 0.644323 0.066 Uiso 1 1 calc R U . . .
C115 C 0.3599(5) 0.4256(7) 0.6510(5) 0.052(3) Uani 1 1 d . U . . .
C116 C 0.3278(5) 0.3783(7) 0.6299(4) 0.048(3) Uani 1 1 d . U . . .
H116 H 0.342019 0.344247 0.615598 0.058 Uiso 1 1 calc R U . . .
C117 C 0.2770(5) 0.3791(7) 0.6290(5) 0.052(3) Uani 1 1 d . U . . .
C118 C 0.2455(6) 0.3230(8) 0.6112(5) 0.061(3) Uani 1 1 d . U . . .
C119 C 0.2541(5) 0.4269(7) 0.6521(5) 0.051(3) Uani 1 1 d . U . . .
H119 H 0.219188 0.426997 0.653516 0.061 Uiso 1 1 calc R U . . .
C120 C 0.2857(6) 0.4726(6) 0.6719(5) 0.050(3) Uani 1 1 d . U . . .
C121 C 0.2592(6) 0.5242(7) 0.6957(5) 0.050(3) Uani 1 1 d . U . . .
C122 C 0.3357(6) 0.4743(7) 0.6715(5) 0.054(3) Uani 1 1 d . U . . .
H122 H 0.354872 0.508759 0.685240 0.065 Uiso 1 1 calc R U . . .
B1 B 0.4187(7) 0.4292(8) 0.6472(6) 0.057(3) Uani 1 1 d . U . . .
C84A C 0.2000(19) 0.845(3) 0.5376(12) 0.105(3) Uani 0.25 1 d DG . P A 2
C85A C 0.1677(18) 0.800(3) 0.5511(14) 0.105(3) Uani 0.25 1 d DG . P A 2
C86A C 0.1386(18) 0.763(2) 0.5183(19) 0.105(3) Uani 0.25 1 d DG . P A 2
H86A H 0.116483 0.732392 0.527601 0.126 Uiso 0.25 1 calc R U P A 2
C87 C 0.1417(19) 0.770(2) 0.4720(18) 0.105(3) Uani 0.25 1 d DG . P A 2
H87 H 0.121857 0.744226 0.449637 0.126 Uiso 0.25 1 calc R U P A 2
C88A C 0.174(2) 0.814(3) 0.4585(12) 0.105(3) Uani 0.25 1 d DG . P A 2
H88A H 0.176227 0.819032 0.426848 0.126 Uiso 0.25 1 calc R U P A 2
C89A C 0.2032(19) 0.852(2) 0.4913(13) 0.105(3) Uani 0.25 1 d DG . P A 2
H89A H 0.225225 0.882006 0.482022 0.126 Uiso 0.25 1 calc R U P A 2
C155 C 0.164(4) 0.777(5) 0.598(2) 0.105(3) Uani 0.25 1 d D . P A 2
F35A F -0.0561(9) 0.6609(11) 0.4369(7) 0.1021(8) Uani 0.5 1 d D U P C 2
F36A F 0.0050(11) 0.6797(11) 0.4937(7) 0.1021(8) Uani 0.5 1 d D U P C 2
F34A F -0.0335(10) 0.7567(10) 0.4583(8) 0.1021(8) Uani 0.5 1 d D U P C 2
F33A F 0.0444(9) 0.8527(11) 0.3442(8) 0.1021(8) Uani 0.5 1 d D U P B 2
F32A F 0.1173(8) 0.8245(12) 0.3502(8) 0.1021(8) Uani 0.5 1 d D U P B 2
F31A F 0.0636(9) 0.7966(12) 0.2915(7) 0.1021(8) Uani 0.5 1 d D U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 S1 2.328(4) . ?
Pt1 S2 2.334(4) . ?
Pt1 P1 2.225(4) . ?
Pt1 P2 2.242(4) . ?
Pt2 S7 2.329(4) . ?
Pt2 S8 2.324(4) . ?
Pt2 P3 2.230(4) . ?
Pt2 P4 2.236(4) . ?
S1 C1 1.734(15) . ?
S2 C2 1.729(15) . ?
S3 C1 1.703(13) . ?
S3 C3 1.698(15) . ?
S4 C2 1.718(15) . ?
S4 C3 1.702(14) . ?
S5 C4 1.697(14) . ?
S5 C5 1.742(13) . ?
S6 C4 1.715(15) . ?
S6 C6 1.707(14) . ?
S7 C5 1.718(14) . ?
S8 C6 1.737(14) . ?
P1 O1 1.564(11) . ?
P1 O2 1.599(11) . ?
P1 O3 1.535(10) . ?
P2 O4 1.577(11) . ?
P2 O5 1.562(11) . ?
P2 O6 1.586(10) . ?
P3 O7 1.575(10) . ?
P3 O8 1.566(10) . ?
P3 O9 1.570(11) . ?
P4 O10 1.590(14) . ?
P4 O11 1.560(10) . ?
P4 O12 1.585(11) . ?
O1 C7 1.448(19) . ?
O2 C14 1.412(17) . ?
O3 C21 1.433(19) . ?
O4 C28 1.48(2) . ?
O5 C35 1.430(19) . ?
O6 C42 1.382(15) . ?
O7 C49 1.423(15) . ?
O8 C56 1.370(17) . ?
O9 C63 1.394(19) . ?
O10 C70 1.49(3) . ?
O11 C77 1.447(17) . ?
O12 C84 1.36(2) . ?
O12 C84A 1.31(3) . ?
C1 C2 1.36(2) . ?
C3 C4 1.39(2) . ?
C5 C6 1.347(19) . ?
C7 C8 1.379(19) . ?
C7 C12 1.396(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.359(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.37(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.37(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.40(2) . ?
C12 C13 1.48(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.390(18) . ?
C14 C19 1.364(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.359(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(17) . ?
C19 C20 1.535(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.394(19) . ?
C21 C26 1.424(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.42(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.38(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.40(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.40(2) . ?
C26 C27 1.47(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.36(2) . ?
C28 C33 1.392(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.39(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.36(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.39(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.39(2) . ?
C33 C34 1.466(19) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.365(18) . ?
C35 C40 1.408(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.354(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.37(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.40(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.39(2) . ?
C40 C41 1.51(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.372(16) . ?
C42 C47 1.400(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(17) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(17) . ?
C46 H46 0.9500 . ?
C46 C47 1.385(16) . ?
C47 C48 1.491(16) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.348(16) . ?
C49 C54 1.400(15) . ?
C50 H50 0.9500 . ?
C50 C51 1.416(17) . ?
C51 H51 0.9500 . ?
C51 C52 1.409(17) . ?
C52 H52 0.9500 . ?
C52 C53 1.372(17) . ?
C53 H53 0.9500 . ?
C53 C54 1.369(15) . ?
C54 C55 1.483(16) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.388(17) . ?
C56 C61 1.398(17) . ?
C57 H57 0.9500 . ?
C57 C58 1.405(17) . ?
C58 H58 0.9500 . ?
C58 C59 1.375(17) . ?
C59 H59 0.9500 . ?
C59 C60 1.398(18) . ?
C60 H60 0.9500 . ?
C60 C61 1.362(16) . ?
C61 C62 1.513(17) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.362(18) . ?
C63 C68 1.394(18) . ?
C64 H64 0.9500 . ?
C64 C65 1.368(18) . ?
C65 H65 0.9500 . ?
C65 C66 1.416(19) . ?
C66 H66 0.9500 . ?
C66 C67 1.388(19) . ?
C67 H67 0.9500 . ?
C67 C68 1.398(19) . ?
C68 C69 1.488(17) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.44(2) . ?
C70 C75 1.32(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.31(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.39(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.39(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.39(2) . ?
C75 C76 1.45(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.383(18) . ?
C77 C82 1.393(17) . ?
C78 H78 0.9500 . ?
C78 C79 1.353(18) . ?
C79 H79 0.9500 . ?
C79 C80 1.364(19) . ?
C80 H80 0.9500 . ?
C80 C81 1.342(18) . ?
C81 H81 0.9500 . ?
C81 C82 1.384(18) . ?
C82 C83 1.465(19) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C89 C88 1.395(17) . ?
C89 C84 1.357(17) . ?
C89 C90 1.50(2) . ?
C88 H88 0.9500 . ?
C88 C159 1.399(17) . ?
C159 H159 0.9500 . ?
C159 C86 1.387(17) . ?
C86 H86 0.9500 . ?
C86 C85 1.387(15) . ?
C85 H85 0.9500 . ?
C85 C84 1.391(17) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
F25 C126 1.303(19) . ?
F26 C126 1.37(2) . ?
F27 C126 1.34(2) . ?
F28 C129 1.36(2) . ?
F29 C129 1.313(19) . ?
F30 C129 1.28(2) . ?
F31 C134 1.30(2) . ?
F32 C134 1.33(2) . ?
F33 C134 1.36(2) . ?
F34 C137 1.31(2) . ?
F35 C137 1.39(2) . ?
F36 C137 1.32(2) . ?
F37 C142 1.255(18) . ?
F38 C142 1.317(19) . ?
F39 C142 1.37(2) . ?
F40 C145 1.290(18) . ?
F41 C145 1.34(2) . ?
F42 C145 1.301(19) . ?
F43 C150 1.31(2) . ?
F44 C150 1.33(2) . ?
F45 C150 1.37(2) . ?
F46 C153 1.373(17) . ?
F47 C153 1.320(18) . ?
F48 C153 1.320(18) . ?
C123 C124 1.39(2) . ?
C123 C130 1.419(19) . ?
C123 B2 1.65(2) . ?
C124 H124 0.9500 . ?
C124 C125 1.42(2) . ?
C125 C126 1.49(3) . ?
C125 C127 1.37(2) . ?
C127 H127 0.9500 . ?
C127 C128 1.42(2) . ?
C128 C129 1.51(2) . ?
C128 C130 1.34(2) . ?
C130 H130 0.9500 . ?
C131 C132 1.42(2) . ?
C131 C138 1.410(19) . ?
C131 B2 1.64(2) . ?
C132 H132 0.9500 . ?
C132 C133 1.40(2) . ?
C133 C134 1.48(3) . ?
C133 C135 1.40(2) . ?
C134 F33A 1.30(2) . ?
C134 F32A 1.33(2) . ?
C134 F31A 1.33(2) . ?
C135 H135 0.9500 . ?
C135 C136 1.38(2) . ?
C136 C137 1.50(2) . ?
C136 C138 1.40(2) . ?
C137 F35A 1.30(2) . ?
C137 F36A 1.34(2) . ?
C137 F34A 1.38(2) . ?
C138 H138 0.9500 . ?
C139 C140 1.403(18) . ?
C139 C146 1.381(19) . ?
C139 B2 1.64(2) . ?
C140 H140 0.9500 . ?
C140 C141 1.421(18) . ?
C141 C142 1.48(2) . ?
C141 C143 1.38(2) . ?
C143 H143 0.9500 . ?
C143 C144 1.39(2) . ?
C144 C145 1.53(2) . ?
C144 C146 1.38(2) . ?
C146 H146 0.9500 . ?
C147 C148 1.39(2) . ?
C147 C154 1.402(19) . ?
C147 B2 1.65(2) . ?
C148 H148 0.9500 . ?
C148 C149 1.40(2) . ?
C149 C150 1.52(2) . ?
C149 C151 1.40(2) . ?
C151 H151 0.9500 . ?
C151 C152 1.37(2) . ?
C152 C153 1.50(2) . ?
C152 C154 1.38(2) . ?
C154 H154 0.9500 . ?
F1 C94 1.32(2) . ?
F2 C94 1.30(2) . ?
F3 C94 1.42(2) . ?
F4 C97 1.33(2) . ?
F5 C97 1.37(2) . ?
F6 C97 1.31(2) . ?
F7 C102 1.43(2) . ?
F8 C102 1.21(2) . ?
F9 C102 1.30(2) . ?
F10 C105 1.292(18) . ?
F11 C105 1.37(2) . ?
F12 C105 1.33(2) . ?
F13 C110 1.32(2) . ?
F14 C110 1.34(2) . ?
F15 C110 1.30(2) . ?
F16 C113 1.319(19) . ?
F17 C113 1.336(19) . ?
F18 C113 1.348(18) . ?
F19 C118 1.353(17) . ?
F20 C118 1.372(18) . ?
F21 C118 1.290(18) . ?
F22 C121 1.331(15) . ?
F23 C121 1.327(16) . ?
F24 C121 1.368(15) . ?
C91 C92 1.39(2) . ?
C91 C98 1.40(2) . ?
C91 B1 1.60(2) . ?
C92 H92 0.9500 . ?
C92 C93 1.41(2) . ?
C93 C94 1.47(3) . ?
C93 C95 1.40(2) . ?
C95 H95 0.9500 . ?
C95 C96 1.36(2) . ?
C96 C97 1.52(2) . ?
C96 C98 1.39(2) . ?
C98 H98 0.9500 . ?
C99 C100 1.394(19) . ?
C99 C106 1.391(19) . ?
C99 B1 1.68(2) . ?
C100 H100 0.9500 . ?
C100 C101 1.319(19) . ?
C101 C102 1.49(2) . ?
C101 C103 1.35(2) . ?
C103 H103 0.9500 . ?
C103 C104 1.43(2) . ?
C104 C105 1.47(2) . ?
C104 C106 1.384(19) . ?
C106 H106 0.9500 . ?
C107 C108 1.433(19) . ?
C107 C114 1.39(2) . ?
C107 B1 1.66(2) . ?
C108 H108 0.9500 . ?
C108 C109 1.371(18) . ?
C109 C110 1.50(2) . ?
C109 C111 1.38(2) . ?
C111 H111 0.9500 . ?
C111 C112 1.374(19) . ?
C112 C113 1.50(2) . ?
C112 C114 1.364(19) . ?
C114 H114 0.9500 . ?
C115 C116 1.406(18) . ?
C115 C122 1.41(2) . ?
C115 B1 1.61(2) . ?
C116 H116 0.9500 . ?
C116 C117 1.369(18) . ?
C117 C118 1.51(2) . ?
C117 C119 1.422(19) . ?
C119 H119 0.9500 . ?
C119 C120 1.359(19) . ?
C120 C121 1.54(2) . ?
C120 C122 1.35(2) . ?
C122 H122 0.9500 . ?
C84A C85A 1.3900 . ?
C84A C89A 1.3900 . ?
C85A C86A 1.3900 . ?
C85A C155 1.49(3) . ?
C86A H86A 0.9500 . ?
C86A C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C88A 1.3900 . ?
C88A H88A 0.9500 . ?
C88A C89A 1.3900 . ?
C89A H89A 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
S1 Pt1 S2 89.71(13) . . ?
P1 Pt1 S1 88.65(13) . . ?
P1 Pt1 S2 178.18(13) . . ?
P1 Pt1 P2 93.40(14) . . ?
P2 Pt1 S1 176.88(15) . . ?
P2 Pt1 S2 88.28(13) . . ?
S8 Pt2 S7 89.95(13) . . ?
P3 Pt2 S7 88.41(13) . . ?
P3 Pt2 S8 178.18(15) . . ?
P3 Pt2 P4 93.94(14) . . ?
P4 Pt2 S7 177.08(13) . . ?
P4 Pt2 S8 87.72(14) . . ?
C1 S1 Pt1 101.5(5) . . ?
C2 S2 Pt1 100.7(5) . . ?
C3 S3 C1 96.2(8) . . ?
C3 S4 C2 96.3(7) . . ?
C4 S5 C5 97.0(7) . . ?
C6 S6 C4 96.0(7) . . ?
C5 S7 Pt2 99.8(5) . . ?
C6 S8 Pt2 101.3(5) . . ?
O1 P1 Pt1 116.1(4) . . ?
O1 P1 O2 100.5(6) . . ?
O2 P1 Pt1 117.0(4) . . ?
O3 P1 Pt1 112.1(4) . . ?
O3 P1 O1 107.5(6) . . ?
O3 P1 O2 102.2(7) . . ?
O4 P2 Pt1 118.0(5) . . ?
O4 P2 O6 107.3(5) . . ?
O5 P2 Pt1 120.4(4) . . ?
O5 P2 O4 97.6(6) . . ?
O5 P2 O6 105.4(6) . . ?
O6 P2 Pt1 106.9(4) . . ?
O7 P3 Pt2 110.4(4) . . ?
O8 P3 Pt2 112.0(4) . . ?
O8 P3 O7 106.7(6) . . ?
O8 P3 O9 101.6(6) . . ?
O9 P3 Pt2 117.9(4) . . ?
O9 P3 O7 107.3(6) . . ?
O10 P4 Pt2 116.4(5) . . ?
O11 P4 Pt2 113.3(4) . . ?
O11 P4 O10 106.3(8) . . ?
O11 P4 O12 105.0(6) . . ?
O12 P4 Pt2 116.1(4) . . ?
O12 P4 O10 98.1(8) . . ?
C7 O1 P1 127.0(10) . . ?
C14 O2 P1 123.9(9) . . ?
C21 O3 P1 122.9(10) . . ?
C28 O4 P2 122.8(10) . . ?
C35 O5 P2 122.5(9) . . ?
C42 O6 P2 131.6(9) . . ?
C49 O7 P3 132.6(9) . . ?
C56 O8 P3 127.2(10) . . ?
C63 O9 P3 126.0(9) . . ?
C70 O10 P4 127.5(11) . . ?
C77 O11 P4 129.4(9) . . ?
C84 O12 P4 126.8(15) . . ?
C84A O12 P4 143(3) . . ?
S3 C1 S1 120.1(9) . . ?
C2 C1 S1 122.9(11) . . ?
C2 C1 S3 116.9(11) . . ?
S4 C2 S2 119.8(9) . . ?
C1 C2 S2 124.8(11) . . ?
C1 C2 S4 115.4(11) . . ?
S3 C3 S4 115.1(9) . . ?
C4 C3 S3 122.4(11) . . ?
C4 C3 S4 122.5(11) . . ?
S5 C4 S6 114.5(9) . . ?
C3 C4 S5 122.3(11) . . ?
C3 C4 S6 123.1(11) . . ?
S7 C5 S5 118.9(8) . . ?
C6 C5 S5 114.2(11) . . ?
C6 C5 S7 126.7(10) . . ?
S6 C6 S8 120.1(9) . . ?
C5 C6 S6 118.1(10) . . ?
C5 C6 S8 121.7(10) . . ?
C8 C7 O1 122.0(16) . . ?
C8 C7 C12 123.2(18) . . ?
C12 C7 O1 114.6(15) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118(2) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 123(2) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120(2) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 115(2) . . ?
C7 C12 C13 122.7(16) . . ?
C11 C12 C13 121.9(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 O2 117.7(14) . . ?
C19 C14 O2 118.7(14) . . ?
C19 C14 C15 123.6(14) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.9(16) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(18) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.1(17) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(16) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 118.0(15) . . ?
C14 C19 C20 122.4(14) . . ?
C18 C19 C20 119.6(14) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 O3 117.9(16) . . ?
C22 C21 C26 126.7(16) . . ?
C26 C21 O3 115.2(16) . . ?
C21 C22 H22 122.1 . . ?
C21 C22 C23 115.8(17) . . ?
C23 C22 H22 122.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(19) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 123(2) . . ?
C26 C25 H25 118.7 . . ?
C21 C26 C27 127.9(18) . . ?
C25 C26 C21 113.4(17) . . ?
C25 C26 C27 118.5(18) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 O4 121.4(16) . . ?
C29 C28 C33 123(2) . . ?
C33 C28 O4 115.0(17) . . ?
C28 C29 H29 121.4 . . ?
C28 C29 C30 117(2) . . ?
C30 C29 H29 121.4 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 121(2) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 119.2 . . ?
C30 C31 C32 122(2) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 121.0 . . ?
C31 C32 C33 118.0(19) . . ?
C33 C32 H32 121.0 . . ?
C28 C33 C32 118.4(18) . . ?
C28 C33 C34 120.7(19) . . ?
C32 C33 C34 120.9(17) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 O5 121.2(13) . . ?
C36 C35 C40 123.5(18) . . ?
C40 C35 O5 114.8(16) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(19) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 120(2) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 122(2) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 120.6 . . ?
C40 C39 C38 118.7(19) . . ?
C40 C39 H39 120.6 . . ?
C35 C40 C41 123.3(18) . . ?
C39 C40 C35 116.5(19) . . ?
C39 C40 C41 120.3(18) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O6 C42 C47 116.8(11) . . ?
C43 C42 O6 120.3(12) . . ?
C43 C42 C47 122.6(13) . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.2(15) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 118.9(15) . . ?
C45 C44 H44 120.5 . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.7(15) . . ?
C46 C45 H45 119.1 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.5(15) . . ?
C47 C46 H46 120.3 . . ?
C42 C47 C48 121.3(12) . . ?
C46 C47 C42 117.8(13) . . ?
C46 C47 C48 120.7(13) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 O7 123.7(12) . . ?
C50 C49 C54 122.3(12) . . ?
C54 C49 O7 114.0(11) . . ?
C49 C50 H50 119.2 . . ?
C49 C50 C51 121.5(14) . . ?
C51 C50 H50 119.2 . . ?
C50 C51 H51 122.3 . . ?
C52 C51 C50 115.4(14) . . ?
C52 C51 H51 122.3 . . ?
C51 C52 H52 119.0 . . ?
C53 C52 C51 122.0(13) . . ?
C53 C52 H52 119.0 . . ?
C52 C53 H53 119.2 . . ?
C54 C53 C52 121.6(13) . . ?
C54 C53 H53 119.2 . . ?
C49 C54 C55 121.9(12) . . ?
C53 C54 C49 117.1(12) . . ?
C53 C54 C55 121.0(12) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O8 C56 C57 119.2(13) . . ?
O8 C56 C61 119.4(13) . . ?
C57 C56 C61 121.2(14) . . ?
C56 C57 H57 120.3 . . ?
C56 C57 C58 119.4(15) . . ?
C58 C57 H57 120.3 . . ?
C57 C58 H58 120.5 . . ?
C59 C58 C57 119.0(16) . . ?
C59 C58 H58 120.5 . . ?
C58 C59 H59 119.9 . . ?
C58 C59 C60 120.2(14) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 119.0 . . ?
C61 C60 C59 121.9(15) . . ?
C61 C60 H60 119.0 . . ?
C56 C61 C62 122.1(13) . . ?
C60 C61 C56 117.8(14) . . ?
C60 C61 C62 120.0(14) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 O9 123.5(14) . . ?
C64 C63 C68 121.2(15) . . ?
C68 C63 O9 115.3(13) . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.1(16) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 120.7 . . ?
C64 C65 C66 118.5(16) . . ?
C66 C65 H65 120.7 . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121.0(16) . . ?
C67 C66 H66 119.5 . . ?
C66 C67 H67 120.6 . . ?
C66 C67 C68 118.8(16) . . ?
C68 C67 H67 120.6 . . ?
C63 C68 C67 119.3(15) . . ?
C63 C68 C69 121.9(14) . . ?
C67 C68 C69 118.8(14) . . ?
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 . . ?
C71 C70 O10 110.8(17) . . ?
C75 C70 O10 120(3) . . ?
C75 C70 C71 129(3) . . ?
C70 C71 H71 122.6 . . ?
C72 C71 C70 115(2) . . ?
C72 C71 H71 122.6 . . ?
C71 C72 H72 118.7 . . ?
C71 C72 C73 123(3) . . ?
C73 C72 H72 118.7 . . ?
C72 C73 H73 121.4 . . ?
C72 C73 C74 117(3) . . ?
C74 C73 H73 121.4 . . ?
C73 C74 H74 117.8 . . ?
C75 C74 C73 124(2) . . ?
C75 C74 H74 117.8 . . ?
C70 C75 C74 111(2) . . ?
C70 C75 C76 127(3) . . ?
C74 C75 C76 122(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 O11 115.0(14) . . ?
C78 C77 C82 123.9(15) . . ?
C82 C77 O11 120.4(14) . . ?
C77 C78 H78 120.9 . . ?
C79 C78 C77 118.2(18) . . ?
C79 C78 H78 120.9 . . ?
C78 C79 H79 119.9 . . ?
C78 C79 C80 120.3(19) . . ?
C80 C79 H79 119.9 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0(17) . . ?
C81 C80 H80 120.0 . . ?
C80 C81 H81 117.9 . . ?
C80 C81 C82 124.2(16) . . ?
C82 C81 H81 117.9 . . ?
C77 C82 C83 122.0(15) . . ?
C81 C82 C77 113.4(15) . . ?
C81 C82 C83 124.6(15) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C88 C89 C90 123(2) . . ?
C84 C89 C88 116.4(18) . . ?
C84 C89 C90 121(2) . . ?
C89 C88 H88 119.3 . . ?
C89 C88 C159 121.4(19) . . ?
C159 C88 H88 119.3 . . ?
C88 C159 H159 119.7 . . ?
C86 C159 C88 120.6(19) . . ?
C86 C159 H159 119.7 . . ?
C159 C86 H86 121.1 . . ?
C85 C86 C159 117.8(19) . . ?
C85 C86 H86 121.1 . . ?
C86 C85 H85 120.1 . . ?
C86 C85 C84 119.9(19) . . ?
C84 C85 H85 120.1 . . ?
O12 C84 C85 113.5(19) . . ?
C89 C84 O12 123(2) . . ?
C89 C84 C85 123.6(18) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C124 C123 C130 115.3(13) . . ?
C124 C123 B2 121.7(13) . . ?
C130 C123 B2 123.0(14) . . ?
C123 C124 H124 119.4 . . ?
C123 C124 C125 121.2(15) . . ?
C125 C124 H124 119.4 . . ?
C124 C125 C126 118.5(16) . . ?
C127 C125 C124 121.9(17) . . ?
C127 C125 C126 119.6(16) . . ?
F25 C126 F26 105.9(17) . . ?
F25 C126 F27 107.1(15) . . ?
F25 C126 C125 114.5(17) . . ?
F26 C126 C125 111.7(15) . . ?
F27 C126 F26 101.1(16) . . ?
F27 C126 C125 115.3(17) . . ?
C125 C127 H127 121.6 . . ?
C125 C127 C128 116.8(15) . . ?
C128 C127 H127 121.6 . . ?
C127 C128 C129 119.2(15) . . ?
C130 C128 C127 121.4(16) . . ?
C130 C128 C129 119.1(17) . . ?
F28 C129 C128 110.0(15) . . ?
F29 C129 F28 105.7(13) . . ?
F29 C129 C128 114.0(18) . . ?
F30 C129 F28 107.0(18) . . ?
F30 C129 F29 105.1(16) . . ?
F30 C129 C128 114.5(14) . . ?
C123 C130 H130 118.4 . . ?
C128 C130 C123 123.3(16) . . ?
C128 C130 H130 118.4 . . ?
C132 C131 B2 122.6(13) . . ?
C138 C131 C132 115.8(14) . . ?
C138 C131 B2 121.1(13) . . ?
C131 C132 H132 118.9 . . ?
C133 C132 C131 122.1(15) . . ?
C133 C132 H132 118.9 . . ?
C132 C133 C134 118.8(16) . . ?
C135 C133 C132 120.9(17) . . ?
C135 C133 C134 120.3(16) . . ?
F31 C134 F32 109(2) . . ?
F31 C134 F33 102(2) . . ?
F31 C134 C133 113.8(18) . . ?
F32 C134 F33 106(2) . . ?
F32 C134 C133 114.1(19) . . ?
F33 C134 C133 110.0(18) . . ?
F33A C134 C133 114(2) . . ?
F33A C134 F32A 101(2) . . ?
F33A C134 F31A 106(2) . . ?
F32A C134 C133 111.5(18) . . ?
F31A C134 C133 115.4(18) . . ?
F31A C134 F32A 108(2) . . ?
C133 C135 H135 121.2 . . ?
C136 C135 C133 117.6(16) . . ?
C136 C135 H135 121.2 . . ?
C135 C136 C137 120.4(16) . . ?
C135 C136 C138 122.2(17) . . ?
C138 C136 C137 117.4(16) . . ?
F34 C137 F35 102(2) . . ?
F34 C137 F36 112(2) . . ?
F34 C137 C136 113.2(18) . . ?
F35 C137 C136 113.9(17) . . ?
F36 C137 F35 102(2) . . ?
F36 C137 C136 112(2) . . ?
F35A C137 C136 110.2(17) . . ?
F35A C137 F36A 112(2) . . ?
F35A C137 F34A 110(2) . . ?
F36A C137 C136 111.9(19) . . ?
F36A C137 F34A 103(2) . . ?
F34A C137 C136 110.3(18) . . ?
C131 C138 H138 119.4 . . ?
C136 C138 C131 121.2(15) . . ?
C136 C138 H138 119.4 . . ?
C140 C139 B2 121.5(13) . . ?
C146 C139 C140 115.7(13) . . ?
C146 C139 B2 122.6(13) . . ?
C139 C140 H140 119.4 . . ?
C139 C140 C141 121.3(14) . . ?
C141 C140 H140 119.4 . . ?
C140 C141 C142 119.4(15) . . ?
C143 C141 C140 120.5(15) . . ?
C143 C141 C142 119.9(15) . . ?
F37 C142 F38 110.8(15) . . ?
F37 C142 F39 101.8(16) . . ?
F37 C142 C141 116.0(17) . . ?
F38 C142 F39 100.6(16) . . ?
F38 C142 C141 112.8(15) . . ?
F39 C142 C141 113.3(14) . . ?
C141 C143 H143 120.9 . . ?
C141 C143 C144 118.3(14) . . ?
C144 C143 H143 120.9 . . ?
C143 C144 C145 118.1(14) . . ?
C146 C144 C143 120.6(15) . . ?
C146 C144 C145 121.1(15) . . ?
F40 C145 F41 105.5(15) . . ?
F40 C145 F42 109.8(15) . . ?
F40 C145 C144 111.6(15) . . ?
F41 C145 C144 110.3(13) . . ?
F42 C145 F41 109.5(16) . . ?
F42 C145 C144 110.0(15) . . ?
C139 C146 H146 118.3 . . ?
C144 C146 C139 123.5(15) . . ?
C144 C146 H146 118.3 . . ?
C148 C147 C154 114.9(14) . . ?
C148 C147 B2 122.4(13) . . ?
C154 C147 B2 122.5(14) . . ?
C147 C148 H148 118.3 . . ?
C147 C148 C149 123.3(15) . . ?
C149 C148 H148 118.3 . . ?
C148 C149 C150 118.2(16) . . ?
C148 C149 C151 119.1(16) . . ?
C151 C149 C150 122.0(16) . . ?
F43 C150 F44 111.0(18) . . ?
F43 C150 F45 108.0(17) . . ?
F43 C150 C149 112.0(16) . . ?
F44 C150 F45 103.7(16) . . ?
F44 C150 C149 111.9(17) . . ?
F45 C150 C149 109.9(17) . . ?
C149 C151 H151 120.4 . . ?
C152 C151 C149 119.2(15) . . ?
C152 C151 H151 120.4 . . ?
C151 C152 C153 117.8(15) . . ?
C151 C152 C154 120.2(15) . . ?
C154 C152 C153 122.0(15) . . ?
F46 C153 C152 110.0(15) . . ?
F47 C153 F46 103.8(13) . . ?
F47 C153 F48 107.4(15) . . ?
F47 C153 C152 112.5(13) . . ?
F48 C153 F46 107.2(13) . . ?
F48 C153 C152 115.2(14) . . ?
C147 C154 H154 118.3 . . ?
C152 C154 C147 123.3(15) . . ?
C152 C154 H154 118.3 . . ?
C123 B2 C147 105.7(11) . . ?
C131 B2 C123 110.1(12) . . ?
C131 B2 C147 109.7(13) . . ?
C139 B2 C123 112.5(13) . . ?
C139 B2 C131 104.3(11) . . ?
C139 B2 C147 114.7(12) . . ?
C92 C91 C98 114.7(15) . . ?
C92 C91 B1 122.0(14) . . ?
C98 C91 B1 123.2(14) . . ?
C91 C92 H92 118.3 . . ?
C91 C92 C93 123.3(16) . . ?
C93 C92 H92 118.3 . . ?
C92 C93 C94 119.8(16) . . ?
C95 C93 C92 119.1(17) . . ?
C95 C93 C94 121.1(16) . . ?
F1 C94 F3 98.3(13) . . ?
F1 C94 C93 117.2(15) . . ?
F2 C94 F1 106(2) . . ?
F2 C94 F3 105.9(14) . . ?
F2 C94 C93 117.9(15) . . ?
F3 C94 C93 109.6(18) . . ?
C93 C95 H95 120.7 . . ?
C96 C95 C93 118.6(17) . . ?
C96 C95 H95 120.7 . . ?
C95 C96 C97 118.6(16) . . ?
C95 C96 C98 121.5(17) . . ?
C98 C96 C97 119.8(16) . . ?
F4 C97 F5 104.8(15) . . ?
F4 C97 C96 112.1(15) . . ?
F5 C97 C96 111.1(14) . . ?
F6 C97 F4 108.6(15) . . ?
F6 C97 F5 107.0(15) . . ?
F6 C97 C96 112.8(16) . . ?
C91 C98 H98 118.7 . . ?
C96 C98 C91 122.6(16) . . ?
C96 C98 H98 118.7 . . ?
C100 C99 B1 123.4(13) . . ?
C106 C99 C100 114.6(13) . . ?
C106 C99 B1 121.7(13) . . ?
C99 C100 H100 118.0 . . ?
C101 C100 C99 124.0(16) . . ?
C101 C100 H100 118.0 . . ?
C100 C101 C102 120.6(16) . . ?
C100 C101 C103 122.5(16) . . ?
C103 C101 C102 116.8(15) . . ?
F7 C102 C101 110.0(17) . . ?
F8 C102 F7 99.1(17) . . ?
F8 C102 F9 115(2) . . ?
F8 C102 C101 117.9(16) . . ?
F9 C102 F7 97.6(14) . . ?
F9 C102 C101 114.2(16) . . ?
C101 C103 H103 121.5 . . ?
C101 C103 C104 117.1(14) . . ?
C104 C103 H103 121.5 . . ?
C103 C104 C105 121.2(14) . . ?
C106 C104 C103 119.1(15) . . ?
C106 C104 C105 119.7(15) . . ?
F10 C105 F11 102.7(16) . . ?
F10 C105 F12 106.2(16) . . ?
F10 C105 C104 116.4(16) . . ?
F11 C105 C104 113.6(16) . . ?
F12 C105 F11 100.8(15) . . ?
F12 C105 C104 115.3(17) . . ?
C99 C106 H106 118.7 . . ?
C104 C106 C99 122.5(14) . . ?
C104 C106 H106 118.7 . . ?
C108 C107 B1 118.6(13) . . ?
C114 C107 C108 116.3(13) . . ?
C114 C107 B1 124.9(13) . . ?
C107 C108 H108 119.6 . . ?
C109 C108 C107 120.8(14) . . ?
C109 C108 H108 119.6 . . ?
C108 C109 C110 120.8(14) . . ?
C108 C109 C111 120.4(14) . . ?
C111 C109 C110 118.7(14) . . ?
F13 C110 F14 108.5(16) . . ?
F13 C110 C109 112.5(18) . . ?
F14 C110 C109 113.2(14) . . ?
F15 C110 F13 106.3(14) . . ?
F15 C110 F14 102.3(17) . . ?
F15 C110 C109 113.3(16) . . ?
C109 C111 H111 120.1 . . ?
C112 C111 C109 119.8(14) . . ?
C112 C111 H111 120.1 . . ?
C111 C112 C113 116.9(14) . . ?
C114 C112 C111 120.6(14) . . ?
C114 C112 C113 122.4(14) . . ?
F16 C113 F17 104.6(14) . . ?
F16 C113 F18 108.4(14) . . ?
F16 C113 C112 114.0(15) . . ?
F17 C113 F18 105.4(14) . . ?
F17 C113 C112 112.0(14) . . ?
F18 C113 C112 111.8(14) . . ?
C107 C114 H114 119.0 . . ?
C112 C114 C107 122.1(14) . . ?
C112 C114 H114 119.0 . . ?
C116 C115 C122 114.8(13) . . ?
C116 C115 B1 123.0(14) . . ?
C122 C115 B1 121.8(13) . . ?
C115 C116 H116 118.6 . . ?
C117 C116 C115 122.7(14) . . ?
C117 C116 H116 118.6 . . ?
C116 C117 C118 120.0(13) . . ?
C116 C117 C119 121.0(13) . . ?
C119 C117 C118 118.0(13) . . ?
F19 C118 F20 105.5(12) . . ?
F19 C118 C117 111.0(13) . . ?
F20 C118 C117 110.2(13) . . ?
F21 C118 F19 106.4(14) . . ?
F21 C118 F20 108.2(14) . . ?
F21 C118 C117 115.1(13) . . ?
C117 C119 H119 122.4 . . ?
C120 C119 C117 115.3(14) . . ?
C120 C119 H119 122.4 . . ?
C119 C120 C121 113.6(13) . . ?
C122 C120 C119 124.8(14) . . ?
C122 C120 C121 121.6(13) . . ?
F22 C121 F24 106.1(11) . . ?
F22 C121 C120 112.9(11) . . ?
F23 C121 F22 107.7(12) . . ?
F23 C121 F24 106.3(11) . . ?
F23 C121 C120 113.0(12) . . ?
F24 C121 C120 110.3(12) . . ?
C115 C122 H122 119.4 . . ?
C120 C122 C115 121.2(14) . . ?
C120 C122 H122 119.4 . . ?
C91 B1 C99 101.8(12) . . ?
C91 B1 C107 111.9(13) . . ?
C91 B1 C115 115.6(13) . . ?
C107 B1 C99 110.2(12) . . ?
C115 B1 C99 111.2(13) . . ?
C115 B1 C107 106.2(13) . . ?
O12 C84A C85A 123(3) . . ?
O12 C84A C89A 116(3) . . ?
C85A C84A C89A 120.0 . . ?
C84A C85A C155 129(4) . . ?
C86A C85A C84A 120.0 . . ?
C86A C85A C155 110(4) . . ?
C85A C86A H86A 120.0 . . ?
C87 C86A C85A 120.0 . . ?
C87 C86A H86A 120.0 . . ?
C86A C87 H87 120.0 . . ?
C86A C87 C88A 120.0 . . ?
C88A C87 H87 120.0 . . ?
C87 C88A H88A 120.0 . . ?
C89A C88A C87 120.0 . . ?
C89A C88A H88A 120.0 . . ?
C84A C89A H89A 120.0 . . ?
C88A C89A C84A 120.0 . . ?
C88A C89A H89A 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 S1 C1 S3 -174.7(8) . . . . ?
Pt1 S1 C1 C2 2.4(14) . . . . ?
Pt1 S2 C2 S4 175.6(7) . . . . ?
Pt1 S2 C2 C1 -6.8(14) . . . . ?
Pt1 P1 O1 C7 -31.2(14) . . . . ?
Pt1 P1 O2 C14 -81.2(12) . . . . ?
Pt1 P1 O3 C21 -163.3(12) . . . . ?
Pt1 P2 O4 C28 -27.8(12) . . . . ?
Pt1 P2 O5 C35 73.6(11) . . . . ?
Pt1 P2 O6 C42 -170.8(11) . . . . ?
Pt2 S7 C5 S5 -172.3(8) . . . . ?
Pt2 S7 C5 C6 2.5(15) . . . . ?
Pt2 S8 C6 S6 175.6(8) . . . . ?
Pt2 S8 C6 C5 -6.9(14) . . . . ?
Pt2 P3 O7 C49 -175.2(11) . . . . ?
Pt2 P3 O8 C56 -179.0(10) . . . . ?
Pt2 P3 O9 C63 53.6(12) . . . . ?
Pt2 P4 O10 C70 -5(2) . . . . ?
Pt2 P4 O11 C77 -177.6(11) . . . . ?
Pt2 P4 O12 C84 27(2) . . . . ?
Pt2 P4 O12 C84A -13(4) . . . . ?
S1 C1 C2 S2 3(2) . . . . ?
S1 C1 C2 S4 -179.0(8) . . . . ?
S3 C1 C2 S2 -179.5(8) . . . . ?
S3 C1 C2 S4 -1.8(16) . . . . ?
S3 C3 C4 S5 -1(2) . . . . ?
S3 C3 C4 S6 179.9(8) . . . . ?
S4 C3 C4 S5 177.7(8) . . . . ?
S4 C3 C4 S6 -1(2) . . . . ?
S5 C5 C6 S6 -4.2(17) . . . . ?
S5 C5 C6 S8 178.3(8) . . . . ?
S7 C5 C6 S6 -179.3(9) . . . . ?
S7 C5 C6 S8 3(2) . . . . ?
P1 O1 C7 C8 -35(2) . . . . ?
P1 O1 C7 C12 140.5(15) . . . . ?
P1 O2 C14 C15 81.7(17) . . . . ?
P1 O2 C14 C19 -99.2(16) . . . . ?
P1 O3 C21 C22 85.4(18) . . . . ?
P1 O3 C21 C26 -99.3(16) . . . . ?
P2 O4 C28 C29 -46(2) . . . . ?
P2 O4 C28 C33 137.6(14) . . . . ?
P2 O5 C35 C36 -58.1(19) . . . . ?
P2 O5 C35 C40 130.0(12) . . . . ?
P2 O6 C42 C43 -55.0(19) . . . . ?
P2 O6 C42 C47 131.5(12) . . . . ?
P3 O7 C49 C50 22(2) . . . . ?
P3 O7 C49 C54 -158.5(10) . . . . ?
P3 O8 C56 C57 -83.0(17) . . . . ?
P3 O8 C56 C61 101.9(16) . . . . ?
P3 O9 C63 C64 29(2) . . . . ?
P3 O9 C63 C68 -153.5(12) . . . . ?
P4 O10 C70 C71 -65(2) . . . . ?
P4 O10 C70 C75 119(2) . . . . ?
P4 O11 C77 C78 88.8(17) . . . . ?
P4 O11 C77 C82 -100.1(15) . . . . ?
P4 O12 C84 C89 -134(3) . . . . ?
P4 O12 C84 C85 45(4) . . . . ?
P4 O12 C84A C85A 65(6) . . . . ?
P4 O12 C84A C89A -102(4) . . . . ?
O1 P1 O2 C14 45.4(13) . . . . ?
O1 P1 O3 C21 68.0(15) . . . . ?
O1 C7 C8 C9 179(2) . . . . ?
O1 C7 C12 C11 -178.7(19) . . . . ?
O1 C7 C12 C13 0(3) . . . . ?
O2 P1 O1 C7 -158.4(12) . . . . ?
O2 P1 O3 C21 -37.3(15) . . . . ?
O2 C14 C15 C16 177.3(16) . . . . ?
O2 C14 C19 C18 -178.5(16) . . . . ?
O2 C14 C19 C20 0(3) . . . . ?
O3 P1 O1 C7 95.1(13) . . . . ?
O3 P1 O2 C14 156.1(12) . . . . ?
O3 C21 C22 C23 178.4(14) . . . . ?
O3 C21 C26 C25 -177.0(13) . . . . ?
O3 C21 C26 C27 8(3) . . . . ?
O4 P2 O5 C35 -157.5(10) . . . . ?
O4 P2 O6 C42 61.7(13) . . . . ?
O4 C28 C29 C30 176.7(18) . . . . ?
O4 C28 C33 C32 -179.7(17) . . . . ?
O4 C28 C33 C34 2(3) . . . . ?
O5 P2 O4 C28 -158.2(11) . . . . ?
O5 P2 O6 C42 -41.6(13) . . . . ?
O5 C35 C36 C37 179.3(17) . . . . ?
O5 C35 C40 C39 177.7(15) . . . . ?
O5 C35 C40 C41 -1(2) . . . . ?
O6 P2 O4 C28 93.0(12) . . . . ?
O6 P2 O5 C35 -47.1(12) . . . . ?
O6 C42 C43 C44 -176.6(13) . . . . ?
O6 C42 C47 C46 177.8(13) . . . . ?
O6 C42 C47 C48 -6(2) . . . . ?
O7 P3 O8 C56 -58.0(13) . . . . ?
O7 P3 O9 C63 -71.8(12) . . . . ?
O7 C49 C50 C51 178.3(13) . . . . ?
O7 C49 C54 C53 -179.6(12) . . . . ?
O7 C49 C54 C55 -0.3(19) . . . . ?
O8 P3 O7 C49 62.8(13) . . . . ?
O8 P3 O9 C63 176.4(11) . . . . ?
O8 C56 C57 C58 176.5(14) . . . . ?
O8 C56 C61 C60 -177.8(14) . . . . ?
O8 C56 C61 C62 0(2) . . . . ?
O9 P3 O7 C49 -45.5(13) . . . . ?
O9 P3 O8 C56 54.2(13) . . . . ?
O9 C63 C64 C65 175.0(18) . . . . ?
O9 C63 C68 C67 -176.0(16) . . . . ?
O9 C63 C68 C69 2(2) . . . . ?
O10 P4 O11 C77 53.4(14) . . . . ?
O10 P4 O12 C84 151(2) . . . . ?
O10 P4 O12 C84A 112(4) . . . . ?
O10 C70 C71 C72 -177.4(18) . . . . ?
O10 C70 C75 C74 -178.5(18) . . . . ?
O10 C70 C75 C76 -6(4) . . . . ?
O11 P4 O10 C70 122.6(18) . . . . ?
O11 P4 O12 C84 -99.3(19) . . . . ?
O11 P4 O12 C84A -139(4) . . . . ?
O11 C77 C78 C79 169.1(15) . . . . ?
O11 C77 C82 C81 -169.0(13) . . . . ?
O11 C77 C82 C83 9(2) . . . . ?
O12 P4 O10 C70 -129.1(18) . . . . ?
O12 P4 O11 C77 -49.8(15) . . . . ?
O12 C84A C85A C86A -166(6) . . . . ?
O12 C84A C85A C155 4(7) . . . . ?
O12 C84A C89A C88A 167(5) . . . . ?
C1 S3 C3 S4 0.9(10) . . . . ?
C1 S3 C3 C4 179.8(13) . . . . ?
C2 S4 C3 S3 -1.6(10) . . . . ?
C2 S4 C3 C4 179.4(13) . . . . ?
C3 S3 C1 S1 177.8(9) . . . . ?
C3 S3 C1 C2 0.6(13) . . . . ?
C3 S4 C2 S2 179.9(9) . . . . ?
C3 S4 C2 C1 2.0(13) . . . . ?
C4 S5 C5 S7 177.7(9) . . . . ?
C4 S5 C5 C6 2.2(13) . . . . ?
C4 S6 C6 S8 -178.5(10) . . . . ?
C4 S6 C6 C5 3.9(14) . . . . ?
C5 S5 C4 S6 0.4(10) . . . . ?
C5 S5 C4 C3 -178.6(13) . . . . ?
C6 S6 C4 S5 -2.2(10) . . . . ?
C6 S6 C4 C3 176.9(13) . . . . ?
C7 C8 C9 C10 -4(4) . . . . ?
C8 C7 C12 C11 -4(3) . . . . ?
C8 C7 C12 C13 174.9(19) . . . . ?
C8 C9 C10 C11 4(4) . . . . ?
C9 C10 C11 C12 -3(5) . . . . ?
C10 C11 C12 C7 3(4) . . . . ?
C10 C11 C12 C13 -176(2) . . . . ?
C12 C7 C8 C9 5(3) . . . . ?
C14 C15 C16 C17 3(3) . . . . ?
C15 C14 C19 C18 1(3) . . . . ?
C15 C14 C19 C20 178.9(17) . . . . ?
C15 C16 C17 C18 -3(3) . . . . ?
C16 C17 C18 C19 2(3) . . . . ?
C17 C18 C19 C14 -1(3) . . . . ?
C17 C18 C19 C20 -179(2) . . . . ?
C19 C14 C15 C16 -2(3) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C22 C21 C26 C25 -2(3) . . . . ?
C22 C21 C26 C27 -177.7(18) . . . . ?
C22 C23 C24 C25 -3(3) . . . . ?
C23 C24 C25 C26 5(3) . . . . ?
C24 C25 C26 C21 -2(3) . . . . ?
C24 C25 C26 C27 173.7(18) . . . . ?
C26 C21 C22 C23 4(3) . . . . ?
C28 C29 C30 C31 8(4) . . . . ?
C29 C28 C33 C32 4(3) . . . . ?
C29 C28 C33 C34 -175(2) . . . . ?
C29 C30 C31 C32 -6(4) . . . . ?
C30 C31 C32 C33 2(3) . . . . ?
C31 C32 C33 C28 -1(3) . . . . ?
C31 C32 C33 C34 177.4(19) . . . . ?
C33 C28 C29 C30 -7(3) . . . . ?
C35 C36 C37 C38 5(3) . . . . ?
C36 C35 C40 C39 6(3) . . . . ?
C36 C35 C40 C41 -172.8(18) . . . . ?
C36 C37 C38 C39 2(4) . . . . ?
C37 C38 C39 C40 -5(3) . . . . ?
C38 C39 C40 C35 1(3) . . . . ?
C38 C39 C40 C41 -179.9(19) . . . . ?
C40 C35 C36 C37 -10(3) . . . . ?
C42 C43 C44 C45 3(2) . . . . ?
C43 C42 C47 C46 5(2) . . . . ?
C43 C42 C47 C48 -179.4(14) . . . . ?
C43 C44 C45 C46 -4(2) . . . . ?
C44 C45 C46 C47 6(2) . . . . ?
C45 C46 C47 C42 -5(2) . . . . ?
C45 C46 C47 C48 178.5(14) . . . . ?
C47 C42 C43 C44 -4(2) . . . . ?
C49 C50 C51 C52 2(2) . . . . ?
C50 C49 C54 C53 0(2) . . . . ?
C50 C49 C54 C55 179.3(14) . . . . ?
C50 C51 C52 C53 -2(2) . . . . ?
C51 C52 C53 C54 1(2) . . . . ?
C52 C53 C54 C49 0(2) . . . . ?
C52 C53 C54 C55 -179.2(14) . . . . ?
C54 C49 C50 C51 -1(2) . . . . ?
C56 C57 C58 C59 5(2) . . . . ?
C57 C56 C61 C60 7(2) . . . . ?
C57 C56 C61 C62 -174.9(15) . . . . ?
C57 C58 C59 C60 0(2) . . . . ?
C58 C59 C60 C61 -1(2) . . . . ?
C59 C60 C61 C56 -2(2) . . . . ?
C59 C60 C61 C62 179.8(15) . . . . ?
C61 C56 C57 C58 -9(2) . . . . ?
C63 C64 C65 C66 3(3) . . . . ?
C64 C63 C68 C67 2(3) . . . . ?
C64 C63 C68 C69 -179.8(16) . . . . ?
C64 C65 C66 C67 -2(3) . . . . ?
C65 C66 C67 C68 2(3) . . . . ?
C66 C67 C68 C63 -1(3) . . . . ?
C66 C67 C68 C69 -179.8(18) . . . . ?
C68 C63 C64 C65 -3(3) . . . . ?
C70 C71 C72 C73 1(3) . . . . ?
C71 C70 C75 C74 7(4) . . . . ?
C71 C70 C75 C76 179(2) . . . . ?
C71 C72 C73 C74 -5(4) . . . . ?
C72 C73 C74 C75 11(4) . . . . ?
C73 C74 C75 C70 -11(4) . . . . ?
C73 C74 C75 C76 176(2) . . . . ?
C75 C70 C71 C72 -3(4) . . . . ?
C77 C78 C79 C80 1(3) . . . . ?
C78 C77 C82 C81 1(2) . . . . ?
C78 C77 C82 C83 179.4(17) . . . . ?
C78 C79 C80 C81 0(3) . . . . ?
C79 C80 C81 C82 0(3) . . . . ?
C80 C81 C82 C77 -1(3) . . . . ?
C80 C81 C82 C83 -178.5(18) . . . . ?
C82 C77 C78 C79 -2(3) . . . . ?
C89 C88 C159 C86 -4(5) . . . . ?
C88 C89 C84 O12 -178(3) . . . . ?
C88 C89 C84 C85 3(5) . . . . ?
C88 C159 C86 C85 7(5) . . . . ?
C159 C86 C85 C84 -5(5) . . . . ?
C86 C85 C84 O12 -179(3) . . . . ?
C86 C85 C84 C89 0(5) . . . . ?
C84 C89 C88 C159 -1(5) . . . . ?
C90 C89 C88 C159 -176(3) . . . . ?
C90 C89 C84 O12 -3(5) . . . . ?
C90 C89 C84 C85 178(3) . . . . ?
C123 C124 C125 C126 175.5(16) . . . . ?
C123 C124 C125 C127 -4(2) . . . . ?
C124 C123 C130 C128 0(2) . . . . ?
C124 C123 B2 C131 147.3(13) . . . . ?
C124 C123 B2 C139 31.5(19) . . . . ?
C124 C123 B2 C147 -94.4(16) . . . . ?
C124 C125 C126 F25 164.7(15) . . . . ?
C124 C125 C126 F26 -75(2) . . . . ?
C124 C125 C126 F27 40(2) . . . . ?
C124 C125 C127 C128 1(2) . . . . ?
C125 C127 C128 C129 176.6(15) . . . . ?
C125 C127 C128 C130 2(2) . . . . ?
C126 C125 C127 C128 -178.6(16) . . . . ?
C127 C125 C126 F25 -15(3) . . . . ?
C127 C125 C126 F26 105.0(18) . . . . ?
C127 C125 C126 F27 -140.3(16) . . . . ?
C127 C128 C129 F28 -97.1(19) . . . . ?
C127 C128 C129 F29 21(2) . . . . ?
C127 C128 C129 F30 142.4(17) . . . . ?
C127 C128 C130 C123 -3(2) . . . . ?
C129 C128 C130 C123 -177.2(14) . . . . ?
C130 C123 C124 C125 4(2) . . . . ?
C130 C123 B2 C131 -34.4(18) . . . . ?
C130 C123 B2 C139 -150.2(13) . . . . ?
C130 C123 B2 C147 83.9(16) . . . . ?
C130 C128 C129 F28 77(2) . . . . ?
C130 C128 C129 F29 -164.3(15) . . . . ?
C130 C128 C129 F30 -43(2) . . . . ?
C131 C132 C133 C134 177.6(14) . . . . ?
C131 C132 C133 C135 -2(2) . . . . ?
C132 C131 C138 C136 -4(2) . . . . ?
C132 C131 B2 C123 151.8(13) . . . . ?
C132 C131 B2 C139 -87.4(16) . . . . ?
C132 C131 B2 C147 36.0(17) . . . . ?
C132 C133 C134 F31 89(2) . . . . ?
C132 C133 C134 F32 -37(2) . . . . ?
C132 C133 C134 F33 -156.4(18) . . . . ?
C132 C133 C134 F33A 176.6(17) . . . . ?
C132 C133 C134 F32A -69(2) . . . . ?
C132 C133 C134 F31A 54(2) . . . . ?
C132 C133 C135 C136 -2(2) . . . . ?
C133 C135 C136 C137 -178.9(15) . . . . ?
C133 C135 C136 C138 3(2) . . . . ?
C134 C133 C135 C136 178.8(15) . . . . ?
C135 C133 C134 F31 -91(2) . . . . ?
C135 C133 C134 F32 142.7(19) . . . . ?
C135 C133 C134 F33 23(2) . . . . ?
C135 C133 C134 F33A -4(3) . . . . ?
C135 C133 C134 F32A 110(2) . . . . ?
C135 C133 C134 F31A -126(2) . . . . ?
C135 C136 C137 F34 34(3) . . . . ?
C135 C136 C137 F35 150.2(18) . . . . ?
C135 C136 C137 F36 -94(2) . . . . ?
C135 C136 C137 F35A 115(2) . . . . ?
C135 C136 C137 F36A -120(2) . . . . ?
C135 C136 C137 F34A -6(2) . . . . ?
C135 C136 C138 C131 0(2) . . . . ?
C137 C136 C138 C131 -178.5(13) . . . . ?
C138 C131 C132 C133 4(2) . . . . ?
C138 C131 B2 C123 -37.0(17) . . . . ?
C138 C131 B2 C139 83.8(15) . . . . ?
C138 C131 B2 C147 -152.9(12) . . . . ?
C138 C136 C137 F34 -147.7(18) . . . . ?
C138 C136 C137 F35 -31(2) . . . . ?
C138 C136 C137 F36 85(2) . . . . ?
C138 C136 C137 F35A -66(2) . . . . ?
C138 C136 C137 F36A 59(2) . . . . ?
C138 C136 C137 F34A 172.3(17) . . . . ?
C139 C140 C141 C142 -177.9(14) . . . . ?
C139 C140 C141 C143 -2(2) . . . . ?
C140 C139 C146 C144 0(2) . . . . ?
C140 C139 B2 C123 -153.3(13) . . . . ?
C140 C139 B2 C131 87.5(16) . . . . ?
C140 C139 B2 C147 -32(2) . . . . ?
C140 C141 C142 F37 167.5(16) . . . . ?
C140 C141 C142 F38 -63(2) . . . . ?
C140 C141 C142 F39 50(2) . . . . ?
C140 C141 C143 C144 3(2) . . . . ?
C141 C143 C144 C145 -177.8(14) . . . . ?
C141 C143 C144 C146 -3(2) . . . . ?
C142 C141 C143 C144 179.2(15) . . . . ?
C143 C141 C142 F37 -9(3) . . . . ?
C143 C141 C142 F38 120.8(18) . . . . ?
C143 C141 C142 F39 -125.8(17) . . . . ?
C143 C144 C145 F40 -26(2) . . . . ?
C143 C144 C145 F41 90.4(18) . . . . ?
C143 C144 C145 F42 -148.7(15) . . . . ?
C143 C144 C146 C139 2(2) . . . . ?
C145 C144 C146 C139 176.2(15) . . . . ?
C146 C139 C140 C141 0(2) . . . . ?
C146 C139 B2 C123 31(2) . . . . ?
C146 C139 B2 C131 -88.0(17) . . . . ?
C146 C139 B2 C147 152.0(14) . . . . ?
C146 C144 C145 F40 158.9(15) . . . . ?
C146 C144 C145 F41 -84.2(19) . . . . ?
C146 C144 C145 F42 37(2) . . . . ?
C147 C148 C149 C150 171.9(15) . . . . ?
C147 C148 C149 C151 1(2) . . . . ?
C148 C147 C154 C152 -2(2) . . . . ?
C148 C147 B2 C123 -87.6(16) . . . . ?
C148 C147 B2 C131 31.0(17) . . . . ?
C148 C147 B2 C139 147.9(14) . . . . ?
C148 C149 C150 F43 161.5(15) . . . . ?
C148 C149 C150 F44 36(2) . . . . ?
C148 C149 C150 F45 -78(2) . . . . ?
C148 C149 C151 C152 -2(2) . . . . ?
C149 C151 C152 C153 180.0(14) . . . . ?
C149 C151 C152 C154 1(2) . . . . ?
C150 C149 C151 C152 -172.4(16) . . . . ?
C151 C149 C150 F43 -28(3) . . . . ?
C151 C149 C150 F44 -153.3(16) . . . . ?
C151 C149 C150 F45 92(2) . . . . ?
C151 C152 C153 F46 -50(2) . . . . ?
C151 C152 C153 F47 65(2) . . . . ?
C151 C152 C153 F48 -171.6(14) . . . . ?
C151 C152 C154 C147 1(2) . . . . ?
C153 C152 C154 C147 -177.9(14) . . . . ?
C154 C147 C148 C149 1(2) . . . . ?
C154 C147 B2 C123 85.8(16) . . . . ?
C154 C147 B2 C131 -155.6(13) . . . . ?
C154 C147 B2 C139 -38.7(19) . . . . ?
C154 C152 C153 F46 128.9(16) . . . . ?
C154 C152 C153 F47 -116.0(17) . . . . ?
C154 C152 C153 F48 8(2) . . . . ?
B2 C123 C124 C125 -177.9(13) . . . . ?
B2 C123 C130 C128 -178.5(14) . . . . ?
B2 C131 C132 C133 176.1(13) . . . . ?
B2 C131 C138 C136 -175.3(13) . . . . ?
B2 C139 C140 C141 -175.5(13) . . . . ?
B2 C139 C146 C144 175.5(14) . . . . ?
B2 C147 C148 C149 174.6(13) . . . . ?
B2 C147 C154 C152 -175.8(14) . . . . ?
C91 C92 C93 C94 -175.5(16) . . . . ?
C91 C92 C93 C95 3(2) . . . . ?
C92 C91 C98 C96 2(2) . . . . ?
C92 C91 B1 C99 -91.0(16) . . . . ?
C92 C91 B1 C107 27(2) . . . . ?
C92 C91 B1 C115 148.4(13) . . . . ?
C92 C93 C94 F1 42(2) . . . . ?
C92 C93 C94 F2 169.7(16) . . . . ?
C92 C93 C94 F3 -69.2(19) . . . . ?
C92 C93 C95 C96 -3(2) . . . . ?
C93 C95 C96 C97 -178.0(15) . . . . ?
C93 C95 C96 C98 3(3) . . . . ?
C94 C93 C95 C96 175.3(17) . . . . ?
C95 C93 C94 F1 -136.8(17) . . . . ?
C95 C93 C94 F2 -9(3) . . . . ?
C95 C93 C94 F3 112.4(17) . . . . ?
C95 C96 C97 F4 103(2) . . . . ?
C95 C96 C97 F5 -140.2(17) . . . . ?
C95 C96 C97 F6 -20(2) . . . . ?
C95 C96 C98 C91 -3(2) . . . . ?
C97 C96 C98 C91 178.3(14) . . . . ?
C98 C91 C92 C93 -3(2) . . . . ?
C98 C91 B1 C99 86.4(16) . . . . ?
C98 C91 B1 C107 -155.9(13) . . . . ?
C98 C91 B1 C115 -34(2) . . . . ?
C98 C96 C97 F4 -78(2) . . . . ?
C98 C96 C97 F5 39(2) . . . . ?
C98 C96 C97 F6 158.8(15) . . . . ?
C99 C100 C101 C102 178.2(15) . . . . ?
C99 C100 C101 C103 1(3) . . . . ?
C100 C99 C106 C104 0(2) . . . . ?
C100 C99 B1 C91 75.8(16) . . . . ?
C100 C99 B1 C107 -43.0(19) . . . . ?
C100 C99 B1 C115 -160.5(13) . . . . ?
C100 C101 C102 F7 -121.8(18) . . . . ?
C100 C101 C102 F8 -9(3) . . . . ?
C100 C101 C102 F9 129.6(18) . . . . ?
C100 C101 C103 C104 1(2) . . . . ?
C101 C103 C104 C105 -179.9(17) . . . . ?
C101 C103 C104 C106 -1(2) . . . . ?
C102 C101 C103 C104 -176.9(15) . . . . ?
C103 C101 C102 F7 56(2) . . . . ?
C103 C101 C102 F8 168.3(18) . . . . ?
C103 C101 C102 F9 -53(2) . . . . ?
C103 C104 C105 F10 -1(3) . . . . ?
C103 C104 C105 F11 118.0(17) . . . . ?
C103 C104 C105 F12 -126.3(17) . . . . ?
C103 C104 C106 C99 1(2) . . . . ?
C105 C104 C106 C99 179.5(16) . . . . ?
C106 C99 C100 C101 -1(2) . . . . ?
C106 C99 B1 C91 -99.1(15) . . . . ?
C106 C99 B1 C107 142.1(13) . . . . ?
C106 C99 B1 C115 24.6(19) . . . . ?
C106 C104 C105 F10 -179.3(16) . . . . ?
C106 C104 C105 F11 -60(2) . . . . ?
C106 C104 C105 F12 55(2) . . . . ?
C107 C108 C109 C110 176.8(15) . . . . ?
C107 C108 C109 C111 0(2) . . . . ?
C108 C107 C114 C112 -1(2) . . . . ?
C108 C107 B1 C91 44.7(18) . . . . ?
C108 C107 B1 C99 157.2(12) . . . . ?
C108 C107 B1 C115 -82.2(16) . . . . ?
C108 C109 C110 F13 -104.4(17) . . . . ?
C108 C109 C110 F14 19(2) . . . . ?
C108 C109 C110 F15 135.0(16) . . . . ?
C108 C109 C111 C112 -1(2) . . . . ?
C109 C111 C112 C113 176.1(15) . . . . ?
C109 C111 C112 C114 0(2) . . . . ?
C110 C109 C111 C112 -177.3(15) . . . . ?
C111 C109 C110 F13 72(2) . . . . ?
C111 C109 C110 F14 -164.5(16) . . . . ?
C111 C109 C110 F15 -49(2) . . . . ?
C111 C112 C113 F16 -63(2) . . . . ?
C111 C112 C113 F17 55(2) . . . . ?
C111 C112 C113 F18 173.5(13) . . . . ?
C111 C112 C114 C107 1(2) . . . . ?
C113 C112 C114 C107 -174.9(15) . . . . ?
C114 C107 C108 C109 0(2) . . . . ?
C114 C107 B1 C91 -140.1(15) . . . . ?
C114 C107 B1 C99 -28(2) . . . . ?
C114 C107 B1 C115 92.9(17) . . . . ?
C114 C112 C113 F16 112.8(17) . . . . ?
C114 C112 C113 F17 -128.7(16) . . . . ?
C114 C112 C113 F18 -11(2) . . . . ?
C115 C116 C117 C118 -172.2(13) . . . . ?
C115 C116 C117 C119 -4(2) . . . . ?
C116 C115 C122 C120 2.7(19) . . . . ?
C116 C115 B1 C91 -26(2) . . . . ?
C116 C115 B1 C99 -141.3(13) . . . . ?
C116 C115 B1 C107 98.8(15) . . . . ?
C116 C117 C118 F19 -37.1(19) . . . . ?
C116 C117 C118 F20 -153.5(13) . . . . ?
C116 C117 C118 F21 83.8(18) . . . . ?
C116 C117 C119 C120 4(2) . . . . ?
C117 C119 C120 C121 178.8(12) . . . . ?
C117 C119 C120 C122 -1(2) . . . . ?
C118 C117 C119 C120 172.7(13) . . . . ?
C119 C117 C118 F19 154.0(13) . . . . ?
C119 C117 C118 F20 37.5(19) . . . . ?
C119 C117 C118 F21 -85.1(18) . . . . ?
C119 C120 C121 F22 -72.4(15) . . . . ?
C119 C120 C121 F23 50.1(16) . . . . ?
C119 C120 C121 F24 169.1(12) . . . . ?
C119 C120 C122 C115 -2(2) . . . . ?
C121 C120 C122 C115 177.8(12) . . . . ?
C122 C115 C116 C117 0.3(19) . . . . ?
C122 C115 B1 C91 161.4(13) . . . . ?
C122 C115 B1 C99 46.0(18) . . . . ?
C122 C115 B1 C107 -73.9(16) . . . . ?
C122 C120 C121 F22 107.5(15) . . . . ?
C122 C120 C121 F23 -130.0(14) . . . . ?
C122 C120 C121 F24 -11.1(18) . . . . ?
B1 C91 C92 C93 175.1(14) . . . . ?
B1 C91 C98 C96 -175.1(14) . . . . ?
B1 C99 C100 C101 -176.5(15) . . . . ?
B1 C99 C106 C104 175.5(14) . . . . ?
B1 C107 C108 C109 176.1(13) . . . . ?
B1 C107 C114 C112 -176.4(14) . . . . ?
B1 C115 C116 C117 -172.9(13) . . . . ?
B1 C115 C122 C120 175.9(13) . . . . ?
C84A C85A C86A C87 0.0 . . . . ?
C85A C84A C89A C88A 0.0 . . . . ?
C85A C86A C87 C88A 0.0 . . . . ?
C86A C87 C88A C89A 0.0 . . . . ?
C87 C88A C89A C84A 0.0 . . . . ?
C89A C84A C85A C86A 0.0 . . . . ?
C89A C84A C85A C155 169(7) . . . . ?
C155 C85A C86A C87 -171(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.225 0.500 608.9 39.3 ?
2 -0.050 0.090 0.864 17.1 0.0 ?
3 0.000 0.500 0.000 302.3 33.4 ?
4 0.050 0.910 0.136 17.1 0.0 ?
5 0.141 0.199 0.028 8.1 0.0 ?
6 0.500 0.000 0.500 302.3 33.4 ?
7 0.500 -0.442 0.000 608.9 39.3 ?
8 0.359 0.699 0.472 8.1 0.0 ?
9 0.450 0.410 0.364 17.1 0.0 ?
10 0.550 0.590 0.636 17.1 0.0 ?
11 0.641 0.301 0.528 8.1 0.0 ?
12 0.859 0.801 0.972 8.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT084_1865_nel_anderson1  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: See above.
;
_vrf_PLAT094_1865_nel_anderson1  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.42 Report
RESPONSE: See above.
;
_vrf_PLAT097_1865_nel_anderson1  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      13.23 eA-3  
RESPONSE: See above.
;
# start Validation Reply Form
_vrf_PLAT234_1865_nel_anderson1  
;
PROBLEM: Large Hirshfeld Difference C32      --C33      .       0.32 Ang.  
RESPONSE: This crystal was significantly disordered and data was further
complicated by the presence of multiple thin crystal plates interfering with
clean diffraction. Additionally, Pt atoms in particular have such large 
amounts of electron density that the spurious peaks around them are 
responsible for a number of alerts.
;
_vrf_PLAT342_1865_nel_anderson1  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02372 Ang.  
RESPONSE: ...
;
_vrf_PLAT971_1865_nel_anderson1  
;
PROBLEM: Check Calcd Resid. Dens.  0.24Ang From Pt1            16.16 eA-3  
RESPONSE: See above
;
_vrf_PLAT972_1865_nel_anderson1  
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From Pt2            -2.93 eA-3  
RESPONSE: See above.
;
_vrf_PLAT973_1865_nel_anderson1  
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt2      16.07 eA-3  
RESPONSE: See above.
;
_chemical_properties_physical    Light-sensitive,Photo-sensitive
