#------------------------------------------------------------------------------
#$Date: 2020-08-05 01:38:47 +0300 (Wed, 05 Aug 2020) $
#$Revision: 254791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705008
loop_
_publ_author_name
'Mews, N. M.'
'Reimann, M.'
'Hörner, G'
'Kaupp, M.'
'Schubert, H.'
'Berkefeld, A.'
_publ_section_title
;
 A four-parameter system for rationalising the electronic properties of
 transition metal-radical ligand complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9735
_journal_page_last               9742
_journal_paper_doi               10.1039/d0dt02237c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C89 H83 B F24 P Pt S2'
_chemical_formula_weight         1909.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-10-22 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                107.0010(10)
_cell_angle_beta                 108.6950(10)
_cell_angle_gamma                100.0160(10)
_cell_formula_units_Z            2
_cell_length_a                   14.4458(3)
_cell_length_b                   18.4681(4)
_cell_length_c                   19.6025(4)
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      2.86
_cell_volume                     4525.78(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            151100
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         1.558
_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       prism
_exptl_crystal_F_000             1926
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.219
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         25140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0410P)²+4.6434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22514
_reflns_number_total             25140
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02237c3.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        4525.77(17)
_cod_database_code               7705008
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C -0.14047(18) 0.42169(15) 0.38717(13) 0.0245(4) Uani 1 1 d . . . . .
C2 C -0.03367(16) 0.43337(14) 0.39007(12) 0.0200(4) Uani 1 1 d . . . . .
C3 C 0.16454(18) 0.57923(14) 0.37291(13) 0.0244(4) Uani 1 1 d . . . . .
C5 C 0.43421(16) 0.58639(12) 0.86139(12) 0.0174(4) Uani 1 1 d . . . . .
C7 C 0.11217(17) 0.50708(13) 0.38124(12) 0.0193(4) Uani 1 1 d . . . . .
C8 C 0.01783(17) 0.54476(14) 0.89964(13) 0.0222(4) Uani 1 1 d . . . . .
H8 H -0.006962 0.519081 0.928548 0.027 Uiso 1 1 calc R U . . .
C9 C 0.12001(16) 0.24944(13) 0.43147(12) 0.0195(4) Uani 1 1 d . . . . .
C10 C 0.34172(18) 0.17345(14) 0.72057(14) 0.0246(4) Uani 1 1 d . . . . .
H10 H 0.329415 0.117664 0.704348 0.030 Uiso 1 1 calc R U . . .
C11 C 0.37517(17) 0.46434(13) 0.74865(12) 0.0204(4) Uani 1 1 d . . . . .
H11 H 0.344516 0.437932 0.693814 0.024 Uiso 1 1 calc R U . . .
C12 C 0.43193(16) 0.66769(13) 0.89846(12) 0.0182(4) Uani 1 1 d . . . . .
C13 C 0.39242(16) 0.76446(13) 0.99187(12) 0.0187(4) Uani 1 1 d . . . . .
C14 C 0.12439(17) 0.25752(13) 0.29533(12) 0.0203(4) Uani 1 1 d . . . . .
C15 C 0.40770(18) 0.29490(14) 0.70829(13) 0.0231(4) Uani 1 1 d . . . . .
H15 H 0.440281 0.323446 0.684921 0.028 Uiso 1 1 calc R U . . .
C16 C 0.31181(17) 0.21069(14) 0.77981(13) 0.0221(4) Uani 1 1 d . . . . .
C17 C 0.06506(19) 0.34002(14) 0.93796(14) 0.0254(5) Uani 1 1 d . . . . .
H17 H 0.103276 0.360091 0.992450 0.030 Uiso 1 1 calc R U . . .
C18 C 0.11461(17) 0.28431(13) 0.50365(12) 0.0205(4) Uani 1 1 d . . . . .
H18 H 0.129331 0.340259 0.525372 0.025 Uiso 1 1 calc R U . . .
C19 C 0.32937(17) 0.29318(13) 0.80049(13) 0.0205(4) Uani 1 1 d . . . . .
C20 C -0.03751(18) 0.58778(15) 0.86429(14) 0.0256(5) Uani 1 1 d . . . . .
H20 H -0.099891 0.591703 0.869315 0.031 Uiso 1 1 calc R U . . .
C21 C 0.09816(18) 0.16689(14) 0.40311(13) 0.0232(4) Uani 1 1 d . . . . .
H21 H 0.102056 0.140791 0.355001 0.028 Uiso 1 1 calc R U . . .
C22 C 0.27483(18) 0.47978(16) 1.08096(13) 0.0253(5) Uani 1 1 d . . . . .
H22 H 0.292987 0.436861 1.053346 0.030 Uiso 1 1 calc R U . . .
C23 C 0.02628(18) 0.35336(15) 0.81373(14) 0.0258(5) Uani 1 1 d . . . . .
H23 H 0.038006 0.383044 0.783498 0.031 Uiso 1 1 calc R U . . .
C24 C 0.18529(18) 0.57858(14) 1.08098(14) 0.0250(5) Uani 1 1 d . . . . .
H24 H 0.142091 0.603033 1.053825 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1491(2) 0.23467(15) 0.17374(14) 0.0261(5) Uani 1 1 d . . . . .
C26 C 0.18465(18) 0.27126(14) 0.25413(13) 0.0226(4) Uani 1 1 d . . . . .
H26 H 0.252017 0.306706 0.281998 0.027 Uiso 1 1 calc R U . . .
C27 C 0.45860(18) 0.72440(13) 0.86845(13) 0.0223(4) Uani 1 1 d . . . . .
H27 H 0.479461 0.710048 0.826319 0.027 Uiso 1 1 calc R U . . .
C28 C 0.28490(17) 0.33565(14) 0.43543(13) 0.0217(4) Uani 1 1 d . . . . .
C29 C 0.4107(2) 0.77892(16) 1.13060(13) 0.0286(5) Uani 1 1 d . . . . .
H29A H 0.484055 0.804402 1.148422 0.043 Uiso 1 1 calc R U . . .
H29B H 0.398264 0.721935 1.119135 0.043 Uiso 1 1 calc R U . . .
H29C H 0.386993 0.801931 1.171273 0.043 Uiso 1 1 calc R U . . .
C30 C 0.38850(18) 0.21295(14) 0.68371(13) 0.0236(4) Uani 1 1 d . . . . .
C31 C 0.15761(16) 0.44745(13) 0.38591(12) 0.0192(4) Uani 1 1 d . . . . .
H31 H 0.223326 0.453213 0.384099 0.023 Uiso 1 1 calc R U . . .
C32 C 0.10984(15) 0.53935(12) 0.89257(12) 0.0166(4) Uani 1 1 d . . . . .
C33 C 0.37977(17) 0.33518(13) 0.76643(12) 0.0196(4) Uani 1 1 d . . . . .
C34 C 0.3116(2) 0.50697(18) 1.16160(14) 0.0339(6) Uani 1 1 d . . . . .
H34 H 0.353840 0.482153 1.188996 0.041 Uiso 1 1 calc R U . . .
C35 C 0.49535(19) 0.50029(18) 0.61523(14) 0.0318(6) Uani 1 1 d . . . . .
C37 C 0.35177(17) 0.79231(13) 1.05639(13) 0.0215(4) Uani 1 1 d . . . . .
C38 C 0.14471(16) 0.57574(13) 0.84846(12) 0.0187(4) Uani 1 1 d . . . . .
H38 H 0.206157 0.570928 0.842139 0.022 Uiso 1 1 calc R U . . .
C39 C 0.44167(18) 0.42769(16) 0.54299(13) 0.0267(5) Uani 1 1 d . . . . .
C40 C 0.15084(19) 0.15535(15) 0.79771(16) 0.0309(5) Uani 1 1 d . . . . .
H40A H 0.115119 0.138334 0.741362 0.046 Uiso 1 1 calc R U . . .
H40B H 0.145000 0.207556 0.823248 0.046 Uiso 1 1 calc R U . . .
H40C H 0.120045 0.116970 0.815657 0.046 Uiso 1 1 calc R U . . .
C41 C 0.21140(16) 0.51542(14) 1.04052(12) 0.0199(4) Uani 1 1 d . . . . .
C42 C 0.2862(2) 0.57020(19) 1.20166(14) 0.0377(7) Uani 1 1 d . . . . .
H42 H 0.312226 0.589379 1.256740 0.045 Uiso 1 1 calc R U . . .
C43 C 0.23689(18) 0.74996(14) 1.02507(14) 0.0247(4) Uani 1 1 d . . . . .
H43A H 0.211781 0.766876 1.066243 0.037 Uiso 1 1 calc R U . . .
H43B H 0.225498 0.692521 1.007691 0.037 Uiso 1 1 calc R U . . .
H43C H 0.200072 0.763449 0.981271 0.037 Uiso 1 1 calc R U . . .
C44 C 0.42233(18) 0.81878(13) 0.96043(13) 0.0232(4) Uani 1 1 d . . . . .
H44 H 0.420324 0.871414 0.982137 0.028 Uiso 1 1 calc R U . . .
C45 C 0.2233(2) 0.60573(17) 1.16207(15) 0.0346(6) Uani 1 1 d . . . . .
H45 H 0.205771 0.648809 1.190084 0.042 Uiso 1 1 calc R U . . .
C46 C 0.01234(17) 0.37363(13) 0.39490(12) 0.0201(4) Uani 1 1 d . . . . .
H46 H -0.023194 0.328066 0.399445 0.024 Uiso 1 1 calc R U . . .
C47 C 0.26448(19) 0.16035(14) 0.81793(15) 0.0264(5) Uani 1 1 d . . . . .
C48 C 0.39915(16) 0.68650(12) 0.96037(12) 0.0174(4) Uani 1 1 d . . . . .
C49 C 0.08829(17) 0.23918(14) 0.54430(13) 0.0222(4) Uani 1 1 d . . . . .
C50 C 0.33618(17) 0.40540(14) 0.50194(12) 0.0221(4) Uani 1 1 d . . . . .
H50 H 0.297998 0.438152 0.519331 0.027 Uiso 1 1 calc R U . . .
C51 C 0.3635(2) 0.88147(14) 1.08244(15) 0.0310(5) Uani 1 1 d . . . . .
H51A H 0.324939 0.893403 1.038047 0.046 Uiso 1 1 calc R U . . .
H51B H 0.435982 0.911176 1.102842 0.046 Uiso 1 1 calc R U . . .
H51C H 0.337108 0.896761 1.123079 0.046 Uiso 1 1 calc R U . . .
C52 C 0.08915(19) 0.61900(14) 0.81386(12) 0.0235(4) Uani 1 1 d . . . . .
H52 H 0.113521 0.644584 0.784718 0.028 Uiso 1 1 calc R U . . .
C53 C 0.02451(18) 0.20615(14) 0.25009(13) 0.0245(4) Uani 1 1 d . . . . .
H53 H -0.019893 0.196098 0.275193 0.029 Uiso 1 1 calc R U . . .
C54 C 0.40555(16) 0.42236(13) 0.79519(12) 0.0181(4) Uani 1 1 d . . . . .
C55 C 0.10963(16) 0.37887(13) 0.39323(12) 0.0190(4) Uani 1 1 d . . . . .
C56 C -0.00144(19) 0.62506(14) 0.82160(13) 0.0249(5) Uani 1 1 d . . . . .
H56 H -0.039019 0.654681 0.797755 0.030 Uiso 1 1 calc R U . . .
C58 C -0.0115(2) 0.16950(15) 0.16958(14) 0.0278(5) Uani 1 1 d . . . . .
C59 C 0.45509(19) 0.80098(14) 0.89906(14) 0.0238(4) Uani 1 1 d . . . . .
C61 C 0.2161(2) 0.25155(18) 0.13201(16) 0.0346(6) Uani 1 1 d . . . . .
C62 C -0.0466(2) 0.27972(16) 0.77812(16) 0.0327(5) Uani 1 1 d . . . . .
H62 H -0.084463 0.259015 0.723561 0.039 Uiso 1 1 calc R U . . .
C63 C 0.34550(19) 0.28938(16) 0.41366(14) 0.0266(5) Uani 1 1 d . . . . .
H63 H 0.313536 0.240633 0.370302 0.032 Uiso 1 1 calc R U . . .
C64 C 0.0800(2) 0.27964(15) 0.61927(14) 0.0275(5) Uani 1 1 d . . . . .
C65 C 0.3237(2) 0.19437(18) 0.90710(16) 0.0353(6) Uani 1 1 d . . . . .
H65A H 0.320086 0.248315 0.928720 0.053 Uiso 1 1 calc R U . . .
H65B H 0.395406 0.195478 0.919487 0.053 Uiso 1 1 calc R U . . .
H65C H 0.293172 0.160864 0.929560 0.053 Uiso 1 1 calc R U . . .
C66 C -0.0090(2) 0.26624(16) 0.90145(17) 0.0336(6) Uani 1 1 d . . . . .
H66 H -0.021481 0.236425 0.931382 0.040 Uiso 1 1 calc R U . . .
C67 C 0.47648(16) 0.54550(13) 0.90889(12) 0.0174(4) Uani 1 1 d . . . . .
H67 H 0.515285 0.573767 0.962908 0.021 Uiso 1 1 calc R U . . .
C68 C 0.0505(2) 0.18289(16) 0.13050(14) 0.0297(5) Uani 1 1 d . . . . .
H68 H 0.026371 0.157452 0.075745 0.036 Uiso 1 1 calc R U . . .
C69 C 0.46162(16) 0.46505(13) 0.87719(12) 0.0185(4) Uani 1 1 d . . . . .
H69 H 0.488484 0.437872 0.909602 0.022 Uiso 1 1 calc R U . . .
C71 C 0.4202(2) 0.16988(15) 0.61895(14) 0.0306(5) Uani 1 1 d . . . . .
C72 C 0.50018(19) 0.38186(18) 0.51872(15) 0.0326(6) Uani 1 1 d . . . . .
H72 H 0.572266 0.397639 0.546175 0.039 Uiso 1 1 calc R U . . .
C74 C -0.0643(2) 0.23608(16) 0.82203(18) 0.0349(6) Uani 1 1 d . . . . .
H74 H -0.114345 0.185638 0.797548 0.042 Uiso 1 1 calc R U . . .
C76 C 0.2697(2) 0.07502(16) 0.7891(2) 0.0401(7) Uani 1 1 d . . . . .
H76A H 0.242573 0.045496 0.816221 0.060 Uiso 1 1 calc R U . . .
H76B H 0.340933 0.075699 0.799667 0.060 Uiso 1 1 calc R U . . .
H76C H 0.228811 0.049384 0.733167 0.060 Uiso 1 1 calc R U . . .
C77 C 0.07080(19) 0.12178(14) 0.44350(14) 0.0258(5) Uani 1 1 d . . . . .
C78 C 0.06561(19) 0.15743(15) 0.51458(14) 0.0260(5) Uani 1 1 d . . . . .
H78 H 0.047038 0.126648 0.542009 0.031 Uiso 1 1 calc R U . . .
C79 C 0.3589(3) 0.1800(2) 0.54428(16) 0.0461(8) Uani 1 1 d . . . . .
H79A H 0.285715 0.156574 0.529471 0.069 Uiso 1 1 calc R U . . .
H79B H 0.378977 0.153335 0.502588 0.069 Uiso 1 1 calc R U . . .
H79C H 0.372876 0.236537 0.553031 0.069 Uiso 1 1 calc R U . . .
C80 C 0.5346(2) 0.2067(2) 0.64143(17) 0.0429(7) Uani 1 1 d . . . . .
H80A H 0.547660 0.262538 0.647363 0.064 Uiso 1 1 calc R U . . .
H80B H 0.554999 0.178185 0.600703 0.064 Uiso 1 1 calc R U . . .
H80C H 0.574220 0.202918 0.690574 0.064 Uiso 1 1 calc R U . . .
C81 C 0.4512(2) 0.31283(18) 0.45375(15) 0.0324(6) Uani 1 1 d . . . . .
C82 C 0.0463(3) 0.03346(16) 0.41136(17) 0.0377(6) Uani 1 1 d . . . . .
C85 C 0.4906(2) 0.86614(15) 0.87109(16) 0.0310(5) Uani 1 1 d . . . . .
C86 C 0.4183(2) 0.91750(18) 0.86517(19) 0.0386(6) Uani 1 1 d . . . . .
H86A H 0.421422 0.945978 0.917003 0.058 Uiso 1 1 calc R U . . .
H86B H 0.348185 0.883713 0.831570 0.058 Uiso 1 1 calc R U . . .
H86C H 0.438776 0.955737 0.843144 0.058 Uiso 1 1 calc R U . . .
C87 C -0.1193(2) 0.1172(2) 0.12634(16) 0.0432(7) Uani 1 1 d . . . . .
C88 C 0.4006(4) 0.0817(2) 0.6037(2) 0.0593(10) Uani 1 1 d . . . . .
H88A H 0.440823 0.074576 0.650780 0.089 Uiso 1 1 calc R U . . .
H88B H 0.420611 0.056538 0.561430 0.089 Uiso 1 1 calc R U . . .
H88C H 0.327690 0.057132 0.589008 0.089 Uiso 1 1 calc R U . . .
C89 C 0.5136(2) 0.2622(2) 0.4272(2) 0.0472(8) Uani 1 1 d . . . . .
C90 C 0.4957(4) 0.83087(19) 0.7921(2) 0.0548(10) Uani 1 1 d . . . . .
H90A H 0.515456 0.873583 0.774754 0.082 Uiso 1 1 calc R U . . .
H90B H 0.428421 0.794775 0.754430 0.082 Uiso 1 1 calc R U . . .
H90C H 0.546352 0.801592 0.796372 0.082 Uiso 1 1 calc R U . . .
C91 C 0.5986(2) 0.91804(18) 0.9307(2) 0.0455(8) Uani 1 1 d . . . . .
H91A H 0.644577 0.884914 0.935666 0.068 Uiso 1 1 calc R U . . .
H91B H 0.595725 0.943332 0.981101 0.068 Uiso 1 1 calc R U . . .
H91C H 0.624087 0.958908 0.913096 0.068 Uiso 1 1 calc R U . . .
C93 C 0.7215(5) -0.0219(4) 0.7013(5) 0.124(3) Uani 1 1 d . . . . .
H93A H 0.704880 -0.080382 0.682798 0.149 Uiso 1 1 calc R U . . .
H93B H 0.765285 -0.003953 0.676010 0.149 Uiso 1 1 calc R U . . .
C95 C 0.9426(7) 0.0326(4) 0.9014(3) 0.132(3) Uani 1 1 d . . . . .
H95A H 0.943170 0.088235 0.918169 0.198 Uiso 1 1 calc R U . . .
H95B H 1.012416 0.029951 0.910036 0.198 Uiso 1 1 calc R U . . .
H95C H 0.916145 0.006955 0.931382 0.198 Uiso 1 1 calc R U . . .
C96 C 0.6248(7) -0.0031(5) 0.6713(7) 0.181(5) Uani 1 1 d . . . . .
H96A H 0.571276 -0.035871 0.679402 0.272 Uiso 1 1 calc R U . . .
H96B H 0.604447 -0.014062 0.615711 0.272 Uiso 1 1 calc R U . . .
H96C H 0.634445 0.053003 0.698919 0.272 Uiso 1 1 calc R U . . .
C97 C 0.08281(16) 0.38425(13) 0.89426(13) 0.0185(4) Uani 1 1 d . . . . .
C98 C 0.7831(5) 0.0087(3) 0.7835(4) 0.099(2) Uani 1 1 d . . . . .
H98A H 0.800591 0.067171 0.800991 0.118 Uiso 1 1 calc R U . . .
H98B H 0.737565 -0.007497 0.808323 0.118 Uiso 1 1 calc R U . . .
C99 C 0.8760(8) -0.0087(5) 0.8173(4) 0.150(4) Uani 1 1 d . . . . .
H99A H 0.918642 0.000681 0.788229 0.181 Uiso 1 1 calc R U . . .
H99B H 0.857684 -0.066235 0.806797 0.181 Uiso 1 1 calc R U . . .
C101 C 0.38942(17) 0.54628(13) 0.78210(12) 0.0202(4) Uani 1 1 d . . . . .
H101 H 0.367725 0.574387 0.749341 0.024 Uiso 1 1 calc R U . . .
F1 F 0.25259(12) 0.57577(10) 0.36486(11) 0.0377(4) Uani 1 1 d . . . . .
F2 F -0.21055(11) 0.37540(11) 0.31552(9) 0.0392(4) Uani 1 1 d . . . . .
F3 F -0.15743(12) 0.38618(11) 0.43400(10) 0.0383(4) Uani 1 1 d . . . . .
F4 F 0.10692(13) 0.59075(10) 0.31041(10) 0.0395(4) Uani 1 1 d . . . . .
F5 F 0.43720(13) 0.54665(11) 0.62793(9) 0.0431(4) Uani 1 1 d . . . . .
F6 F 0.52843(13) 0.48115(12) 0.67858(9) 0.0434(4) Uani 1 1 d . . . . .
F7 F -0.16446(13) 0.48943(10) 0.40591(12) 0.0466(4) Uani 1 1 d . . . . .
F8 F 0.18665(16) 0.64566(10) 0.43328(10) 0.0457(4) Uani 1 1 d . . . . .
F9 F 0.58026(13) 0.54506(11) 0.61637(9) 0.0447(4) Uani 1 1 d . . . . .
F10 F 0.08804(18) 0.23714(12) 0.66401(10) 0.0520(5) Uani 1 1 d . . . . .
F11 F 0.15155(16) 0.34932(11) 0.66271(10) 0.0537(5) Uani 1 1 d . . . . .
F12 F -0.00831(15) 0.29640(13) 0.60893(11) 0.0521(5) Uani 1 1 d . . . . .
F13 F 0.0547(2) 0.00489(11) 0.34433(14) 0.0719(8) Uani 1 1 d . . . . .
F14 F -0.04915(18) -0.00339(11) 0.39971(14) 0.0622(6) Uani 1 1 d . . . . .
C150 C 0.01566(17) 0.50107(13) 0.38359(12) 0.0209(4) Uani 1 1 d . . . . .
H150 H -0.015338 0.542046 0.380839 0.025 Uiso 1 1 calc R U . . .
F17 F 0.1043(2) 0.00683(12) 0.46032(15) 0.0784(8) Uani 1 1 d . . . . .
F18 F -0.14296(17) 0.08056(14) 0.05100(11) 0.0655(6) Uani 1 1 d . . . . .
F20 F -0.18665(15) 0.15904(16) 0.12911(14) 0.0689(7) Uani 1 1 d . . . . .
F23 F -0.1413(2) 0.06412(16) 0.15535(14) 0.0923(11) Uani 1 1 d . . . . .
F100 F 0.5685(3) 0.2419(3) 0.4833(2) 0.0860(14) Uani 0.834(5) 1 d . . P A 1
F101 F 0.5850(3) 0.3014(2) 0.4107(3) 0.0917(14) Uani 0.834(5) 1 d . . P A 1
F102 F 0.4604(2) 0.1970(3) 0.3657(2) 0.0947(17) Uani 0.834(5) 1 d . . P A 1
F103 F 0.3087(7) 0.3010(7) 0.1780(4) 0.076(3) Uani 0.60(2) 1 d . . P B 1
F104 F 0.2287(9) 0.1886(5) 0.0903(7) 0.078(3) Uani 0.60(2) 1 d . . P B 1
F105 F 0.1767(7) 0.2850(8) 0.0826(5) 0.068(3) Uani 0.60(2) 1 d . . P B 1
F200 F 0.4940(18) 0.1937(9) 0.4367(15) 0.080(6) Uani 0.166(5) 1 d . . P A 2
F201 F 0.6038(16) 0.2939(13) 0.4558(16) 0.0917(14) Uani 0.166(5) 1 d . . P A 2
F202 F 0.4900(13) 0.2500(14) 0.3567(12) 0.0947(17) Uani 0.166(5) 1 d . . P A 2
F203 F 0.2176(17) 0.3168(10) 0.1212(16) 0.093(6) Uani 0.40(2) 1 d . . P B 2
F204 F 0.3103(10) 0.2571(14) 0.1699(9) 0.075(5) Uani 0.40(2) 1 d . . P B 2
F205 F 0.1904(16) 0.1944(12) 0.0646(9) 0.114(7) Uani 0.40(2) 1 d . . P B 2
P1 P 0.17827(4) 0.48098(3) 0.93672(3) 0.01507(9) Uani 1 1 d . . . . .
Pt1 Pt 0.32328(2) 0.48301(2) 0.91708(2) 0.01469(3) Uani 1 1 d . . . . .
S1 S 0.27490(4) 0.34440(3) 0.86320(3) 0.02330(11) Uani 1 1 d . . . . .
S2 S 0.36477(4) 0.61491(3) 0.99944(3) 0.01681(9) Uani 1 1 d . . . . .
B1 B 0.16017(18) 0.30536(15) 0.38917(14) 0.0189(4) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
B B 0.0013 0.0007 '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'
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
F3 C1 F7 107.0(2) . . ?
F3 C1 F2 105.7(2) . . ?
F7 C1 F2 106.0(2) . . ?
F3 C1 C2 112.93(19) . . ?
F7 C1 C2 113.1(2) . . ?
F2 C1 C2 111.57(19) . . ?
C150 C2 C46 121.0(2) . . ?
C150 C2 C1 119.8(2) . . ?
C46 C2 C1 119.1(2) . . ?
F8 C3 F1 106.7(2) . . ?
F8 C3 F4 105.6(2) . . ?
F1 C3 F4 105.84(19) . . ?
F8 C3 C7 112.88(19) . . ?
F1 C3 C7 112.9(2) . . ?
F4 C3 C7 112.29(19) . . ?
C101 C5 C67 118.5(2) . . ?
C101 C5 C12 122.14(19) . . ?
C67 C5 C12 119.17(19) . . ?
C31 C7 C150 120.9(2) . . ?
C31 C7 C3 121.1(2) . . ?
C150 C7 C3 118.0(2) . . ?
C20 C8 C32 120.0(2) . . ?
C20 C8 H8 120.0 . . ?
C32 C8 H8 120.0 . . ?
C21 C9 C18 116.1(2) . . ?
C21 C9 B1 123.55(19) . . ?
C18 C9 B1 120.16(19) . . ?
C30 C10 C16 124.4(2) . . ?
C30 C10 H10 117.8 . . ?
C16 C10 H10 117.8 . . ?
C54 C11 C101 120.3(2) . . ?
C54 C11 H11 119.9 . . ?
C101 C11 H11 119.9 . . ?
C27 C12 C48 121.1(2) . . ?
C27 C12 C5 118.26(19) . . ?
C48 C12 C5 120.59(18) . . ?
C44 C13 C48 116.98(19) . . ?
C44 C13 C37 118.12(19) . . ?
C48 C13 C37 124.87(19) . . ?
C26 C14 C53 115.8(2) . . ?
C26 C14 B1 123.5(2) . . ?
C53 C14 B1 120.36(19) . . ?
C33 C15 C30 120.7(2) . . ?
C33 C15 H15 119.7 . . ?
C30 C15 H15 119.7 . . ?
C10 C16 C19 115.7(2) . . ?
C10 C16 C47 119.2(2) . . ?
C19 C16 C47 125.2(2) . . ?
C97 C17 C66 119.8(2) . . ?
C97 C17 H17 120.1 . . ?
C66 C17 H17 120.1 . . ?
C49 C18 C9 122.0(2) . . ?
C49 C18 H18 119.0 . . ?
C9 C18 H18 119.0 . . ?
C16 C19 C33 121.3(2) . . ?
C16 C19 S1 119.56(17) . . ?
C33 C19 S1 118.84(17) . . ?
C56 C20 C8 120.0(2) . . ?
C56 C20 H20 120.0 . . ?
C8 C20 H20 120.0 . . ?
C77 C21 C9 121.9(2) . . ?
C77 C21 H21 119.1 . . ?
C9 C21 H21 119.1 . . ?
C34 C22 C41 120.2(2) . . ?
C34 C22 H22 119.9 . . ?
C41 C22 H22 119.9 . . ?
C62 C23 C97 120.3(2) . . ?
C62 C23 H23 119.9 . . ?
C97 C23 H23 119.9 . . ?
C41 C24 C45 119.3(2) . . ?
C41 C24 H24 120.3 . . ?
C45 C24 H24 120.3 . . ?
C68 C25 C26 120.8(2) . . ?
C68 C25 C61 118.8(2) . . ?
C26 C25 C61 120.4(2) . . ?
C25 C26 C14 122.2(2) . . ?
C25 C26 H26 118.9 . . ?
C14 C26 H26 118.9 . . ?
C59 C27 C12 121.1(2) . . ?
C59 C27 H27 119.4 . . ?
C12 C27 H27 119.4 . . ?
C63 C28 C50 116.3(2) . . ?
C63 C28 B1 121.0(2) . . ?
C50 C28 B1 122.5(2) . . ?
C37 C29 H29A 109.5 . . ?
C37 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C37 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C30 C10 117.7(2) . . ?
C15 C30 C71 119.5(2) . . ?
C10 C30 C71 122.8(2) . . ?
C7 C31 C55 122.1(2) . . ?
C7 C31 H31 118.9 . . ?
C55 C31 H31 118.9 . . ?
C8 C32 C38 119.73(19) . . ?
C8 C32 P1 119.06(16) . . ?
C38 C32 P1 121.13(16) . . ?
C15 C33 C19 120.2(2) . . ?
C15 C33 C54 120.36(19) . . ?
C19 C33 C54 119.44(19) . . ?
C42 C34 C22 119.7(3) . . ?
C42 C34 H34 120.1 . . ?
C22 C34 H34 120.1 . . ?
F5 C35 F9 107.5(2) . . ?
F5 C35 F6 106.4(2) . . ?
F9 C35 F6 104.7(2) . . ?
F5 C35 C39 113.7(2) . . ?
F9 C35 C39 112.9(2) . . ?
F6 C35 C39 111.1(2) . . ?
C51 C37 C43 106.4(2) . . ?
C51 C37 C29 105.59(19) . . ?
C43 C37 C29 110.66(19) . . ?
C51 C37 C13 111.88(18) . . ?
C43 C37 C13 109.69(18) . . ?
C29 C37 C13 112.36(19) . . ?
C52 C38 C32 119.8(2) . . ?
C52 C38 H38 120.1 . . ?
C32 C38 H38 120.1 . . ?
C72 C39 C50 120.8(2) . . ?
C72 C39 C35 117.7(2) . . ?
C50 C39 C35 121.4(2) . . ?
C47 C40 H40A 109.5 . . ?
C47 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C47 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C24 C41 C22 119.9(2) . . ?
C24 C41 P1 123.79(18) . . ?
C22 C41 P1 116.03(17) . . ?
C34 C42 C45 120.4(2) . . ?
C34 C42 H42 119.8 . . ?
C45 C42 H42 119.8 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C13 C44 C59 124.5(2) . . ?
C13 C44 H44 117.7 . . ?
C59 C44 H44 117.7 . . ?
C42 C45 C24 120.4(3) . . ?
C42 C45 H45 119.8 . . ?
C24 C45 H45 119.8 . . ?
C2 C46 C55 121.9(2) . . ?
C2 C46 H46 119.1 . . ?
C55 C46 H46 119.1 . . ?
C76 C47 C40 106.9(2) . . ?
C76 C47 C65 106.2(2) . . ?
C40 C47 C65 110.0(2) . . ?
C76 C47 C16 111.4(2) . . ?
C40 C47 C16 110.99(19) . . ?
C65 C47 C16 111.2(2) . . ?
C12 C48 C13 119.06(19) . . ?
C12 C48 S2 121.73(16) . . ?
C13 C48 S2 119.20(15) . . ?
C78 C49 C18 121.0(2) . . ?
C78 C49 C64 119.7(2) . . ?
C18 C49 C64 119.3(2) . . ?
C39 C50 C28 121.6(2) . . ?
C39 C50 H50 119.2 . . ?
C28 C50 H50 119.2 . . ?
C37 C51 H51A 109.5 . . ?
C37 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C37 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C56 C52 C38 120.5(2) . . ?
C56 C52 H52 119.8 . . ?
C38 C52 H52 119.8 . . ?
C58 C53 C14 122.2(2) . . ?
C58 C53 H53 118.9 . . ?
C14 C53 H53 118.9 . . ?
C11 C54 C69 118.7(2) . . ?
C11 C54 C33 123.9(2) . . ?
C69 C54 C33 117.38(18) . . ?
C31 C55 C46 116.2(2) . . ?
C31 C55 B1 120.63(19) . . ?
C46 C55 B1 122.80(19) . . ?
C52 C56 C20 120.0(2) . . ?
C52 C56 H56 120.0 . . ?
C20 C56 H56 120.0 . . ?
C68 C58 C53 120.9(2) . . ?
C68 C58 C87 120.8(2) . . ?
C53 C58 C87 118.3(2) . . ?
C27 C59 C44 117.2(2) . . ?
C27 C59 C85 122.4(2) . . ?
C44 C59 C85 120.3(2) . . ?
F203 C61 F204 106.1(8) . . ?
F203 C61 F205 108.4(9) . . ?
F204 C61 F205 103.8(8) . . ?
F104 C61 F103 106.6(6) . . ?
F104 C61 F105 104.8(5) . . ?
F103 C61 F105 104.7(5) . . ?
F203 C61 C25 112.8(5) . . ?
F104 C61 C25 113.3(5) . . ?
F204 C61 C25 112.2(5) . . ?
F205 C61 C25 113.0(7) . . ?
F103 C61 C25 114.5(3) . . ?
F105 C61 C25 112.1(4) . . ?
C23 C62 C74 120.2(2) . . ?
C23 C62 H62 119.9 . . ?
C74 C62 H62 119.9 . . ?
C81 C63 C28 121.9(2) . . ?
C81 C63 H63 119.1 . . ?
C28 C63 H63 119.1 . . ?
F10 C64 F12 106.7(2) . . ?
F10 C64 F11 105.9(2) . . ?
F12 C64 F11 104.6(2) . . ?
F10 C64 C49 113.2(2) . . ?
F12 C64 C49 112.5(2) . . ?
F11 C64 C49 113.3(2) . . ?
C47 C65 H65A 109.5 . . ?
C47 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C47 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C74 C66 C17 120.6(2) . . ?
C74 C66 H66 119.7 . . ?
C17 C66 H66 119.7 . . ?
C69 C67 C5 120.51(19) . . ?
C69 C67 Pt1 74.05(12) . . ?
C5 C67 Pt1 98.14(13) . . ?
C69 C67 H67 119.7 . . ?
C5 C67 H67 119.7 . . ?
Pt1 C67 H67 97.7 . . ?
C58 C68 C25 118.1(2) . . ?
C58 C68 H68 120.9 . . ?
C25 C68 H68 120.9 . . ?
C67 C69 C54 120.03(19) . . ?
C67 C69 Pt1 72.51(12) . . ?
C54 C69 Pt1 100.29(13) . . ?
C67 C69 H69 120.0 . . ?
C54 C69 H69 120.0 . . ?
Pt1 C69 H69 97.0 . . ?
C88 C71 C79 108.9(3) . . ?
C88 C71 C80 108.4(3) . . ?
C79 C71 C80 108.9(3) . . ?
C88 C71 C30 112.3(2) . . ?
C79 C71 C30 108.6(2) . . ?
C80 C71 C30 109.7(2) . . ?
C81 C72 C39 118.5(2) . . ?
C81 C72 H72 120.8 . . ?
C39 C72 H72 120.8 . . ?
C66 C74 C62 119.9(2) . . ?
C66 C74 H74 120.1 . . ?
C62 C74 H74 120.1 . . ?
C47 C76 H76A 109.5 . . ?
C47 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C47 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C21 121.1(2) . . ?
C78 C77 C82 118.1(2) . . ?
C21 C77 C82 120.8(2) . . ?
C49 C78 C77 118.0(2) . . ?
C49 C78 H78 121.0 . . ?
C77 C78 H78 121.0 . . ?
C71 C79 H79A 109.5 . . ?
C71 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C71 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C71 C80 H80A 109.5 . . ?
C71 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C71 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C72 C81 C63 120.9(2) . . ?
C72 C81 C89 119.0(3) . . ?
C63 C81 C89 120.1(3) . . ?
F13 C82 F17 107.9(3) . . ?
F13 C82 F14 106.1(3) . . ?
F17 C82 F14 103.5(3) . . ?
F13 C82 C77 113.9(2) . . ?
F17 C82 C77 112.3(2) . . ?
F14 C82 C77 112.6(3) . . ?
C90 C85 C86 108.8(3) . . ?
C90 C85 C59 111.3(2) . . ?
C86 C85 C59 110.7(2) . . ?
C90 C85 C91 108.7(3) . . ?
C86 C85 C91 109.4(2) . . ?
C59 C85 C91 107.9(2) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
F23 C87 F18 108.8(3) . . ?
F23 C87 F20 105.5(3) . . ?
F18 C87 F20 104.5(3) . . ?
F23 C87 C58 112.7(2) . . ?
F18 C87 C58 113.2(3) . . ?
F20 C87 C58 111.5(3) . . ?
C71 C88 H88A 109.5 . . ?
C71 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C71 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
F201 C89 F202 103.7(14) . . ?
F102 C89 F100 107.8(4) . . ?
F201 C89 F200 109.9(14) . . ?
F202 C89 F200 109.9(14) . . ?
F102 C89 F101 106.6(4) . . ?
F100 C89 F101 102.8(3) . . ?
F201 C89 C81 114.8(10) . . ?
F202 C89 C81 106.5(8) . . ?
F102 C89 C81 114.8(3) . . ?
F100 C89 C81 111.7(3) . . ?
F200 C89 C81 111.7(7) . . ?
F101 C89 C81 112.3(3) . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C98 C93 C96 120.7(7) . . ?
C98 C93 H93A 107.1 . . ?
C96 C93 H93A 107.1 . . ?
C98 C93 H93B 107.1 . . ?
C96 C93 H93B 107.1 . . ?
H93A C93 H93B 106.8 . . ?
C99 C95 H95A 109.5 . . ?
C99 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C99 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C17 C97 C23 119.3(2) . . ?
C17 C97 P1 122.97(17) . . ?
C23 C97 P1 117.71(16) . . ?
C99 C98 C93 124.1(5) . . ?
C99 C98 H98A 106.3 . . ?
C93 C98 H98A 106.3 . . ?
C99 C98 H98B 106.3 . . ?
C93 C98 H98B 106.3 . . ?
H98A C98 H98B 106.4 . . ?
C98 C99 C95 121.3(6) . . ?
C98 C99 H99A 107.0 . . ?
C95 C99 H99A 107.0 . . ?
C98 C99 H99B 107.0 . . ?
C95 C99 H99B 107.0 . . ?
H99A C99 H99B 106.7 . . ?
C5 C101 C11 121.3(2) . . ?
C5 C101 H101 119.4 . . ?
C11 C101 H101 119.4 . . ?
C2 C150 C7 118.0(2) . . ?
C2 C150 H150 121.0 . . ?
C7 C150 H150 121.0 . . ?
C32 P1 C41 112.12(10) . . ?
C32 P1 C97 102.76(10) . . ?
C41 P1 C97 106.59(10) . . ?
C32 P1 Pt1 111.64(7) . . ?
C41 P1 Pt1 107.89(7) . . ?
C97 P1 Pt1 115.77(7) . . ?
P1 Pt1 S2 79.911(19) . . ?
P1 Pt1 S1 91.42(2) . . ?
S2 Pt1 S1 164.294(19) . . ?
P1 Pt1 C67 154.05(5) . . ?
S2 Pt1 C67 76.80(5) . . ?
S1 Pt1 C67 113.81(5) . . ?
P1 Pt1 C69 170.32(6) . . ?
S2 Pt1 C69 109.23(6) . . ?
S1 Pt1 C69 80.39(5) . . ?
C67 Pt1 C69 33.44(7) . . ?
C19 S1 Pt1 121.30(8) . . ?
C48 S2 Pt1 114.69(7) . . ?
C28 B1 C9 104.28(16) . . ?
C28 B1 C55 112.82(18) . . ?
C9 B1 C55 111.84(18) . . ?
C28 B1 C14 112.17(18) . . ?
C9 B1 C14 112.66(18) . . ?
C55 B1 C14 103.35(16) . . ?
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
C1 F3 1.332(3) . ?
C1 F7 1.336(3) . ?
C1 F2 1.347(3) . ?
C1 C2 1.500(3) . ?
C2 C150 1.389(3) . ?
C2 C46 1.394(3) . ?
C3 F8 1.334(3) . ?
C3 F1 1.341(3) . ?
C3 F4 1.342(3) . ?
C3 C7 1.493(3) . ?
C5 C101 1.378(3) . ?
C5 C67 1.420(3) . ?
C5 C12 1.476(3) . ?
C7 C31 1.387(3) . ?
C7 C150 1.396(3) . ?
C8 C20 1.392(3) . ?
C8 C32 1.397(3) . ?
C8 H8 0.9500 . ?
C9 C21 1.399(3) . ?
C9 C18 1.407(3) . ?
C9 B1 1.640(3) . ?
C10 C30 1.400(3) . ?
C10 C16 1.402(3) . ?
C10 H10 0.9500 . ?
C11 C54 1.379(3) . ?
C11 C101 1.410(3) . ?
C11 H11 0.9500 . ?
C12 C27 1.399(3) . ?
C12 C48 1.413(3) . ?
C13 C44 1.398(3) . ?
C13 C48 1.425(3) . ?
C13 C37 1.552(3) . ?
C14 C26 1.403(3) . ?
C14 C53 1.407(3) . ?
C14 B1 1.647(3) . ?
C15 C33 1.385(3) . ?
C15 C30 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C19 1.410(3) . ?
C16 C47 1.550(3) . ?
C17 C97 1.394(3) . ?
C17 C66 1.394(4) . ?
C17 H17 0.9500 . ?
C18 C49 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C33 1.413(3) . ?
C19 S1 1.796(2) . ?
C20 C56 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C77 1.396(3) . ?
C21 H21 0.9500 . ?
C22 C34 1.392(3) . ?
C22 C41 1.397(3) . ?
C22 H22 0.9500 . ?
C23 C62 1.386(3) . ?
C23 C97 1.403(3) . ?
C23 H23 0.9500 . ?
C24 C41 1.391(3) . ?
C24 C45 1.399(3) . ?
C24 H24 0.9500 . ?
C25 C68 1.393(4) . ?
C25 C26 1.393(3) . ?
C25 C61 1.502(3) . ?
C26 H26 0.9500 . ?
C27 C59 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C63 1.402(3) . ?
C28 C50 1.405(3) . ?
C28 B1 1.639(3) . ?
C29 C37 1.546(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C71 1.537(3) . ?
C31 C55 1.403(3) . ?
C31 H31 0.9500 . ?
C32 C38 1.398(3) . ?
C32 P1 1.805(2) . ?
C33 C54 1.475(3) . ?
C34 C42 1.382(4) . ?
C34 H34 0.9500 . ?
C35 F5 1.327(3) . ?
C35 F9 1.345(3) . ?
C35 F6 1.353(3) . ?
C35 C39 1.493(4) . ?
C37 C51 1.535(3) . ?
C37 C43 1.535(3) . ?
C38 C52 1.391(3) . ?
C38 H38 0.9500 . ?
C39 C72 1.388(4) . ?
C39 C50 1.393(3) . ?
C40 C47 1.539(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 P1 1.813(2) . ?
C42 C45 1.383(4) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C59 1.402(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C55 1.403(3) . ?
C46 H46 0.9500 . ?
C47 C76 1.535(4) . ?
C47 C65 1.547(4) . ?
C48 S2 1.786(2) . ?
C49 C78 1.385(3) . ?
C49 C64 1.495(3) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C56 1.384(3) . ?
C52 H52 0.9500 . ?
C53 C58 1.395(3) . ?
C53 H53 0.9500 . ?
C54 C69 1.437(3) . ?
C55 B1 1.644(3) . ?
C56 H56 0.9500 . ?
C58 C68 1.387(4) . ?
C58 C87 1.494(4) . ?
C59 C85 1.538(3) . ?
C61 F203 1.281(11) . ?
C61 F104 1.291(8) . ?
C61 F204 1.294(10) . ?
C61 F205 1.316(12) . ?
C61 F103 1.325(7) . ?
C61 F105 1.327(7) . ?
C62 C74 1.390(4) . ?
C62 H62 0.9500 . ?
C63 C81 1.392(3) . ?
C63 H63 0.9500 . ?
C64 F10 1.330(3) . ?
C64 F12 1.332(3) . ?
C64 F11 1.335(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C74 1.383(4) . ?
C66 H66 0.9500 . ?
C67 C69 1.380(3) . ?
C67 Pt1 2.388(2) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 Pt1 2.407(2) . ?
C69 H69 0.9500 . ?
C71 C88 1.525(4) . ?
C71 C79 1.532(4) . ?
C71 C80 1.534(4) . ?
C72 C81 1.381(4) . ?
C72 H72 0.9500 . ?
C74 H74 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.389(3) . ?
C77 C82 1.496(4) . ?
C78 H78 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C89 1.506(4) . ?
C82 F13 1.318(3) . ?
C82 F17 1.330(4) . ?
C82 F14 1.341(4) . ?
C85 C90 1.525(4) . ?
C85 C86 1.529(4) . ?
C85 C91 1.540(4) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 F23 1.311(4) . ?
C87 F18 1.330(3) . ?
C87 F20 1.348(4) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 F201 1.20(2) . ?
C89 F202 1.25(2) . ?
C89 F102 1.315(5) . ?
C89 F100 1.328(4) . ?
C89 F200 1.329(17) . ?
C89 F101 1.335(5) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C93 C98 1.444(9) . ?
C93 C96 1.476(9) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C95 C99 1.489(9) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 P1 1.823(2) . ?
C98 C99 1.431(9) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C101 H101 0.9500 . ?
C150 H150 0.9500 . ?
P1 Pt1 2.2441(5) . ?
Pt1 S2 2.3392(5) . ?
Pt1 S1 2.3411(6) . ?
