#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:19:13 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130368.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_7130368
loop_
_publ_author_name
'Hidalgo, Nereida'
'de la Cruz-Martinez, Felipe'
'Martín, M. Trinidad'
'Nicasio, M. Carmen'
'Campos, Jesús'
_publ_section_title
;
 A highly constrained cis-dihydride platinum complex trapped by
 cooperative gold/platinum dihydrogen activation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03089F
_journal_year                    2022
_chemical_formula_sum            'C136.5 H172 Au F6 N O4 P3 Pt S2'
_chemical_formula_weight         2553.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-14 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.909(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9936(7)
_cell_length_b                   44.882(2)
_cell_length_c                   21.8761(12)
_cell_measurement_reflns_used    9542
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.27
_cell_volume                     13392.3(12)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            141684
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.824
_diffrn_source                   'IuS 3.0 Microfocus Source'
_exptl_absorpt_coefficient_mu    2.262
_exptl_absorpt_correction_T_max  0.4912
_exptl_absorpt_correction_T_min  0.3591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' Apex3 v2016.9-0 (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       needle
_exptl_crystal_F_000             5272
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
The unit cell contains 22 toluene molecules which have
been treated as a diffuse contribution to the overall scattering
without specific atom positions by SQUEEZE/PLATON. These
molecules are found in a volume of 4802 A3 in two voids
per unit cell. This information has been included in the
moiety and sum forumla'
;
_refine_diff_density_max         4.046
_refine_diff_density_min         -2.935
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       0.0105(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.558
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         24233
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.564
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0967
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1334P)²+37.0010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2911
_refine_ls_wR_factor_ref         0.2950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21686
_reflns_number_total             24233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03089f2.cif
_cod_data_source_block           jcm12121a_v2_sq
_cod_original_cell_volume        13392.2(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C136.50 H172 Au F6 N O4 P3 Pt S2'
_cod_database_code               7130368
_shelx_shelxl_version_number     2014/7
_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.
;
_platon_squeeze_void_probe_radius 1.20
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'
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
Au1 Au 0.20617(3) 0.61690(2) 0.37978(2) 0.05338(19) Uani 1 1 d . . . . .
Pt1 Pt 0.24273(3) 0.67292(2) 0.33783(2) 0.03996(18) Uani 1 1 d . . . . .
P1 P 0.1754(3) 0.58463(7) 0.45343(16) 0.0624(8) Uani 1 1 d . . . . .
P2 P 0.40731(18) 0.66744(6) 0.38038(12) 0.0435(6) Uani 1 1 d . . . . .
P3 P 0.07907(17) 0.68175(6) 0.29894(11) 0.0395(5) Uani 1 1 d . . . . .
C1 C 0.1734(12) 0.5456(3) 0.4312(7) 0.074(4) Uani 1 1 d . . . . .
C2 C 0.2546(13) 0.5266(4) 0.4464(9) 0.091(5) Uani 1 1 d . . . . .
C3 C 0.245(2) 0.4960(4) 0.4294(9) 0.107(7) Uani 1 1 d . . . . .
H3 H 0.2999 0.4832 0.4415 0.129 Uiso 1 1 calc R U . . .
C4 C 0.162(3) 0.4849(4) 0.3977(13) 0.139(10) Uani 1 1 d . . . . .
H4 H 0.1597 0.4645 0.3864 0.167 Uiso 1 1 calc R U . . .
C5 C 0.0774(17) 0.5023(4) 0.3799(9) 0.099(5) Uani 1 1 d . . . . .
H5 H 0.0177 0.4938 0.3575 0.119 Uiso 1 1 calc R U . . .
C6 C 0.0827(11) 0.5327(3) 0.3959(7) 0.068(3) Uani 1 1 d . . . . .
C7 C 0.3572(8) 0.5365(3) 0.4764(7) 0.104(5) Uani 1 1 d G U . . .
C8 C 0.3939(10) 0.5304(3) 0.5395(7) 0.116(5) Uani 1 1 d G U . . .
C9 C 0.4873(12) 0.5400(4) 0.5690(6) 0.146(7) Uani 1 1 d G U . . .
H9 H 0.5123 0.5358 0.6122 0.175 Uiso 1 1 calc R U . . .
C10 C 0.5440(8) 0.5557(3) 0.5353(8) 0.133(6) Uani 1 1 d G U . . .
H10 H 0.6078 0.5623 0.5554 0.160 Uiso 1 1 calc R U . . .
C11 C 0.5073(10) 0.5618(3) 0.4721(8) 0.121(6) Uani 1 1 d G U . . .
H11 H 0.5460 0.5725 0.4491 0.145 Uiso 1 1 calc R U . . .
C12 C 0.4139(11) 0.5522(3) 0.4426(6) 0.121(5) Uani 1 1 d G U . . .
C13 C 0.337(2) 0.5128(5) 0.5810(9) 0.133(9) Uani 1 1 d . . . . .
H13A H 0.3314 0.4919 0.5675 0.200 Uiso 1 1 calc R U . . .
H13B H 0.2720 0.5214 0.5769 0.200 Uiso 1 1 calc R U . . .
H13C H 0.3733 0.5138 0.6249 0.200 Uiso 1 1 calc R U . . .
C14 C 0.3683(18) 0.5557(5) 0.3694(12) 0.127(8) Uani 1 1 d . . . . .
H14A H 0.4102 0.5688 0.3508 0.190 Uiso 1 1 calc R U . . .
H14B H 0.3025 0.5643 0.3630 0.190 Uiso 1 1 calc R U . . .
H14C H 0.3642 0.5361 0.3492 0.190 Uiso 1 1 calc R U . . .
C15 C -0.0119(14) 0.5499(3) 0.3705(8) 0.085(5) Uani 1 1 d . . . . .
C16 C -0.0908(14) 0.5483(3) 0.3991(8) 0.086(5) Uani 1 1 d . . . . .
C17 C -0.1787(13) 0.5646(4) 0.3725(11) 0.102(6) Uani 1 1 d . . . . .
H17 H -0.2339 0.5633 0.3910 0.122 Uiso 1 1 calc R U . . .
C18 C -0.1830(15) 0.5827(5) 0.3188(11) 0.103(6) Uani 1 1 d . . . . .
H18 H -0.2380 0.5951 0.3032 0.123 Uiso 1 1 calc R U . . .
C19 C -0.1091(17) 0.5817(4) 0.2917(9) 0.102(7) Uani 1 1 d . . . . .
H19 H -0.1156 0.5932 0.2544 0.122 Uiso 1 1 calc R U . . .
C20 C -0.0174(13) 0.5652(3) 0.3117(6) 0.079(4) Uani 1 1 d . . . . .
C21 C -0.0831(18) 0.5311(5) 0.4592(12) 0.125(7) Uani 1 1 d . . . . .
H21A H -0.1002 0.5442 0.4910 0.187 Uiso 1 1 calc R U . . .
H21B H -0.0158 0.5239 0.4740 0.187 Uiso 1 1 calc R U . . .
H21C H -0.1282 0.5141 0.4517 0.187 Uiso 1 1 calc R U . . .
C22 C 0.0688(17) 0.5653(4) 0.2780(8) 0.105(6) Uani 1 1 d . . . . .
H22A H 0.0504 0.5768 0.2391 0.157 Uiso 1 1 calc R U . . .
H22B H 0.1265 0.5744 0.3054 0.157 Uiso 1 1 calc R U . . .
H22C H 0.0841 0.5448 0.2682 0.157 Uiso 1 1 calc R U . . .
C23 C 0.4792(7) 0.7015(3) 0.4076(5) 0.048(2) Uani 1 1 d . . . . .
C24 C 0.4956(8) 0.7104(3) 0.4700(5) 0.049(2) Uani 1 1 d . . . . .
C26 C 0.6017(9) 0.7504(3) 0.4500(7) 0.070(3) Uani 1 1 d . . . . .
H26 H 0.6422 0.7671 0.4638 0.084 Uiso 1 1 calc R U . . .
C27 C 0.5838(9) 0.7416(3) 0.3882(5) 0.062(3) Uani 1 1 d . . . . .
H27 H 0.6149 0.7519 0.3601 0.074 Uiso 1 1 calc R U . . .
C29 C 0.4542(7) 0.6969(3) 0.5190(5) 0.048(2) Uani 1 1 d . . . . .
C30 C 0.5136(9) 0.6824(3) 0.5703(4) 0.054(3) Uani 1 1 d . . . . .
H30 H 0.5819 0.6804 0.5726 0.065 Uiso 1 1 calc R U . . .
C31 C 0.4732(11) 0.6709(3) 0.6179(6) 0.060(3) Uani 1 1 d . . . . .
C32 C 0.3702(11) 0.6749(3) 0.6137(6) 0.065(3) Uani 1 1 d . . . . .
H32 H 0.3418 0.6666 0.6453 0.078 Uiso 1 1 calc R U . . .
C33 C 0.3120(8) 0.6902(3) 0.5663(5) 0.054(3) Uani 1 1 d . . . . .
C34 C 0.3525(7) 0.7007(3) 0.5170(4) 0.046(2) Uani 1 1 d . . . . .
H34 H 0.3116 0.7103 0.4822 0.056 Uiso 1 1 calc R U . . .
C35 C 0.5368(11) 0.6522(3) 0.6722(5) 0.067(3) Uani 1 1 d . . . . .
C36 C 0.6454(15) 0.6637(5) 0.6839(9) 0.113(7) Uani 1 1 d . . . . .
H36A H 0.6823 0.6565 0.7246 0.170 Uiso 1 1 calc R U . . .
H36B H 0.6457 0.6856 0.6837 0.170 Uiso 1 1 calc R U . . .
H36C H 0.6758 0.6563 0.6506 0.170 Uiso 1 1 calc R U . . .
C37 C 0.4996(15) 0.6548(5) 0.7315(6) 0.103(7) Uani 1 1 d . . . . .
H37A H 0.5312 0.6718 0.7562 0.155 Uiso 1 1 calc R U . . .
H37B H 0.5151 0.6365 0.7562 0.155 Uiso 1 1 calc R U . . .
H37C H 0.4285 0.6578 0.7209 0.155 Uiso 1 1 calc R U . . .
C38 C 0.5356(18) 0.6200(4) 0.6494(9) 0.116(7) Uani 1 1 d . . . . .
H38A H 0.5959 0.6099 0.6709 0.174 Uiso 1 1 calc R U . . .
H38B H 0.5311 0.6198 0.6041 0.174 Uiso 1 1 calc R U . . .
H38C H 0.4788 0.6096 0.6587 0.174 Uiso 1 1 calc R U . . .
C39 C 0.2042(9) 0.6949(3) 0.5679(6) 0.059(3) Uani 1 1 d . . . . .
C40 C 0.1637(15) 0.7257(5) 0.5288(12) 0.120(7) Uani 1 1 d . . . . .
H40A H 0.0947 0.7288 0.5297 0.180 Uiso 1 1 calc R U . . .
H40B H 0.1699 0.7238 0.4853 0.180 Uiso 1 1 calc R U . . .
H40C H 0.2025 0.7428 0.5484 0.180 Uiso 1 1 calc R U . . .
C41 C 0.1421(17) 0.6722(6) 0.523(2) 0.182(16) Uani 1 1 d . . . . .
H41A H 0.1623 0.6722 0.4832 0.272 Uiso 1 1 calc R U . . .
H41B H 0.0727 0.6777 0.5163 0.272 Uiso 1 1 calc R U . . .
H41C H 0.1518 0.6523 0.5421 0.272 Uiso 1 1 calc R U . . .
C42 C 0.1834(19) 0.6986(9) 0.6295(13) 0.175(14) Uani 1 1 d . . . . .
H42A H 0.1284 0.7124 0.6268 0.262 Uiso 1 1 calc R U . . .
H42B H 0.2414 0.7066 0.6585 0.262 Uiso 1 1 calc R U . . .
H42C H 0.1663 0.6792 0.6448 0.262 Uiso 1 1 calc R U . . .
C43 C 0.5092(7) 0.7125(3) 0.2965(4) 0.047(2) Uani 1 1 d . . . . .
C44 C 0.5882(7) 0.7019(2) 0.2738(4) 0.042(2) Uani 1 1 d . . . . .
H44 H 0.6473 0.6966 0.3024 0.051 Uiso 1 1 calc R U . . .
C45 C 0.5809(7) 0.6990(3) 0.2082(4) 0.045(2) Uani 1 1 d . . . . .
C46 C 0.4957(7) 0.7088(3) 0.1684(5) 0.049(2) Uani 1 1 d . . . . .
H46 H 0.4899 0.7071 0.1244 0.059 Uiso 1 1 calc R U . . .
C47 C 0.4180(8) 0.7211(3) 0.1902(5) 0.059(3) Uani 1 1 d . . . . .
C48 C 0.4241(7) 0.7222(3) 0.2545(5) 0.050(2) Uani 1 1 d . . . . .
H48 H 0.3704 0.7296 0.2700 0.059 Uiso 1 1 calc R U . . .
C49 C 0.6679(9) 0.6865(3) 0.1857(5) 0.063(3) Uani 1 1 d . . . . .
C50 C 0.6825(12) 0.6539(4) 0.2108(8) 0.086(4) Uani 1 1 d . . . . .
H50A H 0.6651 0.6527 0.2517 0.130 Uiso 1 1 calc R U . . .
H50B H 0.7512 0.6481 0.2152 0.130 Uiso 1 1 calc R U . . .
H50C H 0.6404 0.6404 0.1812 0.130 Uiso 1 1 calc R U . . .
C51 C 0.7597(9) 0.7063(4) 0.2106(7) 0.077(4) Uani 1 1 d . . . . .
H51A H 0.7403 0.7273 0.2081 0.115 Uiso 1 1 calc R U . . .
H51B H 0.8081 0.7030 0.1851 0.115 Uiso 1 1 calc R U . . .
H51C H 0.7886 0.7011 0.2544 0.115 Uiso 1 1 calc R U . . .
C52 C 0.6475(11) 0.6862(5) 0.1132(6) 0.096(6) Uani 1 1 d . . . . .
H52A H 0.5891 0.6742 0.0966 0.144 Uiso 1 1 calc R U . . .
H52B H 0.7040 0.6777 0.0998 0.144 Uiso 1 1 calc R U . . .
H52C H 0.6365 0.7067 0.0974 0.144 Uiso 1 1 calc R U . . .
C53 C 0.3271(8) 0.7343(4) 0.1443(5) 0.063(3) Uani 1 1 d . . . . .
C54 C 0.2460(9) 0.7439(5) 0.1757(7) 0.095(6) Uani 1 1 d . . . . .
H54A H 0.2659 0.7621 0.2001 0.142 Uiso 1 1 calc R U . . .
H54B H 0.2334 0.7280 0.2037 0.142 Uiso 1 1 calc R U . . .
H54C H 0.1862 0.7478 0.1436 0.142 Uiso 1 1 calc R U . . .
C55 C 0.2791(11) 0.7085(4) 0.0944(9) 0.092(5) Uani 1 1 d . . . . .
H55A H 0.2312 0.7175 0.0598 0.137 Uiso 1 1 calc R U . . .
H55B H 0.2463 0.6937 0.1155 0.137 Uiso 1 1 calc R U . . .
H55C H 0.3309 0.6988 0.0780 0.137 Uiso 1 1 calc R U . . .
C56 C 0.3627(12) 0.7588(5) 0.1069(8) 0.101(6) Uani 1 1 d . . . . .
H56A H 0.3064 0.7701 0.0835 0.151 Uiso 1 1 calc R U . . .
H56B H 0.3980 0.7498 0.0774 0.151 Uiso 1 1 calc R U . . .
H56C H 0.4067 0.7721 0.1355 0.151 Uiso 1 1 calc R U . . .
C57 C 0.4359(10) 0.6410(3) 0.4461(5) 0.062(3) Uani 1 1 d . . . . .
H57A H 0.5072 0.6388 0.4600 0.094 Uiso 1 1 calc R U . . .
H57B H 0.4068 0.6215 0.4325 0.094 Uiso 1 1 calc R U . . .
H57C H 0.4090 0.6484 0.4809 0.094 Uiso 1 1 calc R U . . .
C58 C 0.4726(9) 0.6487(3) 0.3262(6) 0.063(3) Uani 1 1 d . . . . .
H58A H 0.4624 0.6599 0.2868 0.095 Uiso 1 1 calc R U . . .
H58B H 0.4471 0.6284 0.3177 0.095 Uiso 1 1 calc R U . . .
H58C H 0.5429 0.6478 0.3455 0.095 Uiso 1 1 calc R U . . .
C59 C 0.0402(6) 0.7039(2) 0.2258(4) 0.039(2) Uani 1 1 d . . . . .
C60 C 0.0205(7) 0.7338(2) 0.2281(5) 0.044(2) Uani 1 1 d . . . . .
C61 C -0.0268(7) 0.7481(3) 0.1712(5) 0.050(2) Uani 1 1 d . . . . .
H61 H -0.0451 0.7684 0.1731 0.060 Uiso 1 1 calc R U . . .
C62 C -0.0471(9) 0.7346(3) 0.1149(5) 0.059(3) Uani 1 1 d . . . . .
H62 H -0.0791 0.7448 0.0779 0.071 Uiso 1 1 calc R U . . .
C63 C -0.0190(7) 0.7050(3) 0.1135(5) 0.051(2) Uani 1 1 d . . . . .
H63 H -0.0297 0.6950 0.0743 0.061 Uiso 1 1 calc R U . . .
C64 C 0.0247(7) 0.6893(2) 0.1682(5) 0.045(2) Uani 1 1 d . . . . .
C65 C 0.0385(8) 0.7540(3) 0.2844(5) 0.050(2) Uani 1 1 d . . . . .
C66 C 0.1325(7) 0.7628(2) 0.3141(5) 0.045(2) Uani 1 1 d . . . . .
H66 H 0.1869 0.7548 0.3002 0.054 Uiso 1 1 calc R U . . .
C67 C 0.1489(9) 0.7831(2) 0.3638(5) 0.055(3) Uani 1 1 d . . . . .
C68 C 0.0695(8) 0.7935(3) 0.3825(5) 0.053(3) Uani 1 1 d . . . . .
H68 H 0.0795 0.8071 0.4167 0.064 Uiso 1 1 calc R U . . .
C69 C -0.0312(9) 0.7850(3) 0.3529(6) 0.056(3) Uani 1 1 d . . . . .
C70 C -0.0425(8) 0.7657(2) 0.3048(5) 0.048(2) Uani 1 1 d . . . . .
H70 H -0.1067 0.7598 0.2839 0.058 Uiso 1 1 calc R U . . .
C71 C 0.2529(8) 0.7946(3) 0.3937(6) 0.062(3) Uani 1 1 d . U . . .
C72 C 0.2617(13) 0.8245(4) 0.3661(12) 0.111(6) Uani 1 1 d . U . . .
H72A H 0.3150 0.8356 0.3933 0.166 Uiso 1 1 calc R U . . .
H72B H 0.2000 0.8354 0.3623 0.166 Uiso 1 1 calc R U . . .
H72C H 0.2760 0.8221 0.3245 0.166 Uiso 1 1 calc R U . . .
C73 C 0.3320(11) 0.7718(5) 0.3893(13) 0.120(6) Uani 1 1 d . U . . .
H73A H 0.3252 0.7658 0.3454 0.181 Uiso 1 1 calc R U . . .
H73B H 0.3968 0.7807 0.4049 0.181 Uiso 1 1 calc R U . . .
H73C H 0.3248 0.7543 0.4147 0.181 Uiso 1 1 calc R U . . .
C74 C 0.2687(18) 0.8024(7) 0.4609(10) 0.135(7) Uani 1 1 d . U . . .
H74A H 0.2647 0.7843 0.4854 0.203 Uiso 1 1 calc R U . . .
H74B H 0.3335 0.8115 0.4751 0.203 Uiso 1 1 calc R U . . .
H74C H 0.2182 0.8166 0.4669 0.203 Uiso 1 1 calc R U . . .
C75 C -0.1159(11) 0.7981(4) 0.3767(10) 0.098(5) Uani 1 1 d . U . . .
C76 C -0.1150(19) 0.7858(8) 0.4380(14) 0.163(8) Uani 1 1 d . U . . .
H76A H -0.1695 0.7942 0.4538 0.244 Uiso 1 1 calc R U . . .
H76B H -0.1221 0.7641 0.4347 0.244 Uiso 1 1 calc R U . . .
H76C H -0.0529 0.7907 0.4669 0.244 Uiso 1 1 calc R U . . .
C77 C -0.113(2) 0.8333(6) 0.3711(14) 0.141(7) Uani 1 1 d . U . . .
H77A H -0.0473 0.8396 0.3684 0.211 Uiso 1 1 calc R U . . .
H77B H -0.1300 0.8423 0.4082 0.211 Uiso 1 1 calc R U . . .
H77C H -0.1607 0.8397 0.3334 0.211 Uiso 1 1 calc R U . . .
C78 C -0.2213(13) 0.7889(6) 0.3294(12) 0.126(6) Uani 1 1 d . U . . .
H78A H -0.2203 0.7947 0.2864 0.189 Uiso 1 1 calc R U . . .
H78B H -0.2750 0.7994 0.3425 0.189 Uiso 1 1 calc R U . . .
H78C H -0.2312 0.7674 0.3314 0.189 Uiso 1 1 calc R U . . .
C79 C 0.0457(8) 0.6565(3) 0.1548(5) 0.050(2) Uani 1 1 d . . . . .
C80 C 0.1414(9) 0.6459(3) 0.1681(5) 0.058(3) Uani 1 1 d . . . . .
H80 H 0.1941 0.6578 0.1901 0.070 Uiso 1 1 calc R U . . .
C81 C 0.1576(8) 0.6169(3) 0.1477(5) 0.057(3) Uani 1 1 d . . . . .
C82 C 0.0782(11) 0.6000(3) 0.1171(7) 0.072(4) Uani 1 1 d . . . . .
H82 H 0.0902 0.5806 0.1033 0.087 Uiso 1 1 calc R U . . .
C83 C -0.0166(9) 0.6099(3) 0.1056(6) 0.060(3) Uani 1 1 d . . . . .
C84 C -0.0344(11) 0.6386(3) 0.1266(5) 0.066(3) Uani 1 1 d . . . . .
H84 H -0.0996 0.6458 0.1217 0.079 Uiso 1 1 calc R U . . .
C85 C 0.2632(13) 0.6033(4) 0.1561(7) 0.086(5) Uani 1 1 d . . . . .
C86 C 0.3339(16) 0.6274(7) 0.1700(14) 0.149(11) Uani 1 1 d . . . . .
H86A H 0.3951 0.6200 0.1966 0.224 Uiso 1 1 calc R U . . .
H86B H 0.3075 0.6434 0.1921 0.224 Uiso 1 1 calc R U . . .
H86C H 0.3468 0.6352 0.1308 0.224 Uiso 1 1 calc R U . . .
C87 C 0.2898(17) 0.5853(6) 0.2139(12) 0.143(11) Uani 1 1 d . . . . .
H87A H 0.3532 0.5756 0.2159 0.214 Uiso 1 1 calc R U . . .
H87B H 0.2395 0.5700 0.2136 0.214 Uiso 1 1 calc R U . . .
H87C H 0.2943 0.5982 0.2505 0.214 Uiso 1 1 calc R U . . .
C88 C 0.2789(14) 0.5898(7) 0.0977(11) 0.140(10) Uani 1 1 d . . . . .
H88A H 0.2761 0.6053 0.0659 0.209 Uiso 1 1 calc R U . . .
H88B H 0.2278 0.5750 0.0825 0.209 Uiso 1 1 calc R U . . .
H88C H 0.3433 0.5801 0.1058 0.209 Uiso 1 1 calc R U . . .
C89 C -0.1004(12) 0.5896(4) 0.0749(9) 0.094(5) Uani 1 1 d . U . . .
C90 C -0.1953(14) 0.5993(5) 0.0805(12) 0.131(8) Uani 1 1 d . U . . .
H90A H -0.2452 0.5910 0.0461 0.197 Uiso 1 1 calc R U . . .
H90B H -0.1982 0.6212 0.0785 0.197 Uiso 1 1 calc R U . . .
H90C H -0.2076 0.5926 0.1207 0.197 Uiso 1 1 calc R U . . .
C91 C -0.1022(15) 0.5897(8) 0.0041(10) 0.157(10) Uani 1 1 d . U . . .
H91A H -0.0384 0.5831 -0.0024 0.235 Uiso 1 1 calc R U . . .
H91B H -0.1534 0.5761 -0.0177 0.235 Uiso 1 1 calc R U . . .
H91C H -0.1158 0.6099 -0.0125 0.235 Uiso 1 1 calc R U . . .
C92 C 0.0257(8) 0.6987(3) 0.3586(5) 0.055(3) Uani 1 1 d . . . . .
H92A H -0.0388 0.7069 0.3392 0.082 Uiso 1 1 calc R U . . .
H92B H 0.0686 0.7147 0.3793 0.082 Uiso 1 1 calc R U . . .
H92C H 0.0185 0.6836 0.3897 0.082 Uiso 1 1 calc R U . . .
C93 C -0.095(2) 0.5592(6) 0.0982(12) 0.169(13) Uani 1 1 d . . . . .
H93A H -0.0319 0.5561 0.1278 0.253 Uiso 1 1 calc R U . . .
H93B H -0.1008 0.5453 0.0630 0.253 Uiso 1 1 calc R U . . .
H93C H -0.1484 0.5557 0.1196 0.253 Uiso 1 1 calc R U . . .
C94 C 0.0031(7) 0.6480(2) 0.2828(5) 0.046(2) Uani 1 1 d . . . . .
H94A H -0.0002 0.6384 0.3225 0.070 Uiso 1 1 calc R U . . .
H94B H 0.0322 0.6342 0.2573 0.070 Uiso 1 1 calc R U . . .
H94C H -0.0631 0.6534 0.2600 0.070 Uiso 1 1 calc R U . . .
C95 C 0.5608(7) 0.7347(3) 0.4916(5) 0.054(3) Uani 1 1 d . . . . .
H95 H 0.5757 0.7400 0.5347 0.065 Uiso 1 1 calc R U . . .
C96 C 0.2544(12) 0.5907(3) 0.5234(6) 0.073(4) Uani 1 1 d . . . . .
H96A H 0.2905 0.5745 0.5454 0.088 Uiso 1 1 calc R U . . .
H96B H 0.2626 0.6102 0.5406 0.088 Uiso 1 1 calc R U . . .
C97 C 0.0584(13) 0.5928(3) 0.4757(9) 0.087(5) Uani 1 1 d . . . . .
H97A H 0.0412 0.5761 0.5002 0.130 Uiso 1 1 calc R U . . .
H97B H 0.0066 0.5955 0.4378 0.130 Uiso 1 1 calc R U . . .
H97C H 0.0653 0.6110 0.5011 0.130 Uiso 1 1 calc R U . . .
C98 C 0.5222(7) 0.7184(3) 0.3661(5) 0.050(2) Uani 1 1 d . . . . .
C100 C 0.8052(15) 0.6833(5) 0.4601(10) 0.105(6) Uani 1 1 d D . . . .
S1 S 0.8086(3) 0.64573(10) 0.42953(19) 0.0814(10) Uani 1 1 d D . . . .
F1 F 0.7398(9) 0.6875(3) 0.4901(7) 0.130(5) Uani 1 1 d . . . . .
F2 F 0.8907(9) 0.6910(3) 0.4936(6) 0.127(4) Uani 1 1 d . . . . .
F3 F 0.7839(12) 0.7026(3) 0.4086(7) 0.139(5) Uani 1 1 d . . . . .
N1 N 0.8455(11) 0.6265(4) 0.4897(7) 0.096(4) Uani 1 1 d . . . . .
O1 O 0.7063(8) 0.6404(4) 0.3970(7) 0.118(5) Uani 1 1 d . . . . .
O2 O 0.8809(13) 0.6475(3) 0.3950(7) 0.124(5) Uani 1 1 d . . . . .
S2 S 0.7796(6) 0.61317(17) 0.5298(4) 0.154(3) Uani 1 1 d D U . . .
O3 O 0.6918(13) 0.6282(4) 0.5299(8) 0.143(5) Uani 1 1 d . U . . .
O4 O 0.7672(18) 0.5808(4) 0.5213(14) 0.216(8) Uani 1 1 d D U . . .
C101 C 0.8587(18) 0.6262(5) 0.6035(13) 0.228(8) Uani 1 1 d D U . . .
F4 F 0.859(2) 0.6571(6) 0.6105(10) 0.247(8) Uani 1 1 d D U . . .
F5 F 0.824(2) 0.6143(6) 0.6527(12) 0.270(9) Uani 1 1 d D U . . .
F6 F 0.9550(18) 0.6172(6) 0.6095(10) 0.264(9) Uani 1 1 d D U . . .
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'
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'
Au Au -2.0133 8.8022 '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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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
P1 Au1 Pt1 153.09(9) . . ?
P3 Pt1 P2 175.76(10) . . ?
P3 Pt1 Au1 92.11(7) . . ?
P2 Pt1 Au1 90.65(7) . . ?
C96 P1 C1 111.3(7) . . ?
C96 P1 C97 99.7(8) . . ?
C1 P1 C97 107.5(7) . . ?
C96 P1 Au1 110.4(5) . . ?
C1 P1 Au1 114.7(5) . . ?
C97 P1 Au1 112.4(6) . . ?
C57 P2 C58 98.9(6) . . ?
C57 P2 C23 105.9(5) . . ?
C58 P2 C23 105.7(5) . . ?
C57 P2 Pt1 114.2(5) . . ?
C58 P2 Pt1 112.5(4) . . ?
C23 P2 Pt1 117.7(3) . . ?
C92 P3 C94 99.8(5) . . ?
C92 P3 C59 107.9(5) . . ?
C94 P3 C59 103.3(4) . . ?
C92 P3 Pt1 110.1(4) . . ?
C94 P3 Pt1 114.5(3) . . ?
C59 P3 Pt1 119.2(3) . . ?
C2 C1 C6 116.7(14) . . ?
C2 C1 P1 124.1(14) . . ?
C6 C1 P1 119.2(11) . . ?
C1 C2 C3 120(2) . . ?
C1 C2 C7 124.6(15) . . ?
C3 C2 C7 115.2(16) . . ?
C4 C3 C2 122(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 121.9(17) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 119(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C1 120.8(15) . . ?
C5 C6 C15 114.2(14) . . ?
C1 C6 C15 125.0(11) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C2 118.6(12) . . ?
C12 C7 C2 121.4(12) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C13 124.1(14) . . ?
C9 C8 C13 115.9(14) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 C14 124.0(13) . . ?
C7 C12 C14 115.8(13) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 122.6(17) . . ?
C16 C15 C6 121.3(14) . . ?
C20 C15 C6 115.7(16) . . ?
C15 C16 C17 119.0(17) . . ?
C15 C16 C21 120.9(18) . . ?
C17 C16 C21 120.0(19) . . ?
C18 C17 C16 120(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 118(2) . . ?
C19 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
C18 C19 C20 127.8(19) . . ?
C18 C19 H19 116.1 . . ?
C20 C19 H19 116.1 . . ?
C15 C20 C19 112.0(17) . . ?
C15 C20 C22 122.2(16) . . ?
C19 C20 C22 125.6(16) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C98 118.3(11) . . ?
C24 C23 P2 120.8(9) . . ?
C98 C23 P2 120.8(8) . . ?
C23 C24 C95 119.7(10) . . ?
C23 C24 C29 126.4(11) . . ?
C95 C24 C29 113.8(9) . . ?
C95 C26 C27 119.6(12) . . ?
C95 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C98 C27 C26 121.7(11) . . ?
C98 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C30 C29 C34 119.4(10) . . ?
C30 C29 C24 121.3(10) . . ?
C34 C29 C24 119.1(9) . . ?
C31 C30 C29 120.3(11) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 118.4(11) . . ?
C30 C31 C35 120.8(12) . . ?
C32 C31 C35 120.7(12) . . ?
C33 C32 C31 122.5(12) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C32 C33 C34 118.7(11) . . ?
C32 C33 C39 118.8(11) . . ?
C34 C33 C39 122.5(11) . . ?
C33 C34 C29 120.5(10) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C37 C35 C38 111.9(15) . . ?
C37 C35 C31 111.6(12) . . ?
C38 C35 C31 107.2(10) . . ?
C37 C35 C36 110.0(14) . . ?
C38 C35 C36 107.6(16) . . ?
C31 C35 C36 108.3(12) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C42 C39 C33 116.1(14) . . ?
C42 C39 C41 117(2) . . ?
C33 C39 C41 108.3(14) . . ?
C42 C39 C40 105.6(19) . . ?
C33 C39 C40 109.3(12) . . ?
C41 C39 C40 98.4(17) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 120.0(9) . . ?
C44 C43 C98 119.4(8) . . ?
C48 C43 C98 119.9(9) . . ?
C43 C44 C45 120.5(9) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 117.6(9) . . ?
C46 C45 C49 123.7(9) . . ?
C44 C45 C49 118.6(9) . . ?
C45 C46 C47 122.7(9) . . ?
C45 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C48 C47 C46 118.9(10) . . ?
C48 C47 C53 119.8(10) . . ?
C46 C47 C53 121.3(10) . . ?
C47 C48 C43 120.2(9) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C45 C49 C52 110.9(10) . . ?
C45 C49 C51 109.5(11) . . ?
C52 C49 C51 108.2(13) . . ?
C45 C49 C50 106.5(10) . . ?
C52 C49 C50 109.4(14) . . ?
C51 C49 C50 112.3(11) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C56 114.1(15) . . ?
C54 C53 C47 113.9(10) . . ?
C56 C53 C47 107.7(10) . . ?
C54 C53 C55 105.5(12) . . ?
C56 C53 C55 106.7(13) . . ?
C47 C53 C55 108.6(12) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
P2 C57 H57A 109.5 . . ?
P2 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
P2 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
P2 C58 H58A 109.5 . . ?
P2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
P2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 120.2(9) . . ?
C60 C59 P3 120.9(8) . . ?
C64 C59 P3 118.8(8) . . ?
C59 C60 C61 117.6(9) . . ?
C59 C60 C65 128.3(9) . . ?
C61 C60 C65 114.0(9) . . ?
C62 C61 C60 124.2(11) . . ?
C62 C61 H61 117.9 . . ?
C60 C61 H61 117.9 . . ?
C61 C62 C63 116.5(10) . . ?
C61 C62 H62 121.7 . . ?
C63 C62 H62 121.7 . . ?
C62 C63 C64 122.2(10) . . ?
C62 C63 H63 118.9 . . ?
C64 C63 H63 118.9 . . ?
C59 C64 C63 118.9(10) . . ?
C59 C64 C79 128.5(9) . . ?
C63 C64 C79 112.5(9) . . ?
C66 C65 C70 119.4(10) . . ?
C66 C65 C60 121.5(10) . . ?
C70 C65 C60 118.9(9) . . ?
C65 C66 C67 121.5(10) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 H66 119.2 . . ?
C68 C67 C66 117.2(10) . . ?
C68 C67 C71 121.2(11) . . ?
C66 C67 C71 121.5(11) . . ?
C67 C68 C69 123.5(11) . . ?
C67 C68 H68 118.3 . . ?
C69 C68 H68 118.3 . . ?
C70 C69 C68 116.6(10) . . ?
C70 C69 C75 123.8(12) . . ?
C68 C69 C75 119.6(12) . . ?
C69 C70 C65 121.7(10) . . ?
C69 C70 H70 119.1 . . ?
C65 C70 H70 119.1 . . ?
C74 C71 C72 100.6(17) . . ?
C74 C71 C73 105.8(17) . . ?
C72 C71 C73 116.8(16) . . ?
C74 C71 C67 114.6(14) . . ?
C72 C71 C67 106.6(11) . . ?
C73 C71 C67 112.2(11) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C69 108.8(18) . . ?
C76 C75 C77 117(2) . . ?
C69 C75 C77 109.1(14) . . ?
C76 C75 C78 107.8(18) . . ?
C69 C75 C78 110.1(13) . . ?
C77 C75 C78 103.5(19) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C84 122.4(11) . . ?
C80 C79 C64 120.1(10) . . ?
C84 C79 C64 117.4(9) . . ?
C79 C80 C81 117.6(11) . . ?
C79 C80 H80 121.2 . . ?
C81 C80 H80 121.2 . . ?
C82 C81 C80 119.2(12) . . ?
C82 C81 C85 118.4(13) . . ?
C80 C81 C85 122.3(12) . . ?
C83 C82 C81 123.4(12) . . ?
C83 C82 H82 118.3 . . ?
C81 C82 H82 118.3 . . ?
C82 C83 C84 118.2(11) . . ?
C82 C83 C89 120.5(12) . . ?
C84 C83 C89 121.2(13) . . ?
C79 C84 C83 118.9(12) . . ?
C79 C84 H84 120.6 . . ?
C83 C84 H84 120.6 . . ?
C86 C85 C87 102(2) . . ?
C86 C85 C88 105(2) . . ?
C87 C85 C88 117(2) . . ?
C86 C85 C81 108.3(15) . . ?
C87 C85 C81 111.4(14) . . ?
C88 C85 C81 112.1(14) . . ?
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 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C93 104(2) . . ?
C90 C89 C83 114.7(13) . . ?
C93 C89 C83 115.7(16) . . ?
C90 C89 C91 106.1(18) . . ?
C93 C89 C91 110(2) . . ?
C83 C89 C91 106.2(17) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
P3 C92 H92A 109.5 . . ?
P3 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
P3 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C89 C93 H93A 109.5 . . ?
C89 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C89 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
P3 C94 H94A 109.5 . . ?
P3 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
P3 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C26 C95 C24 120.1(10) . . ?
C26 C95 H95 120.0 . . ?
C24 C95 H95 120.0 . . ?
P1 C96 H96A 120.0 . . ?
P1 C96 H96B 120.0 . . ?
H96A C96 H96B 120.0 . . ?
P1 C97 H97A 109.5 . . ?
P1 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
P1 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C27 C98 C23 120.4(10) . . ?
C27 C98 C43 114.2(10) . . ?
C23 C98 C43 125.4(10) . . ?
F1 C100 F2 110.6(18) . . ?
F1 C100 F3 106.3(17) . . ?
F2 C100 F3 107.0(19) . . ?
F1 C100 S1 114.4(17) . . ?
F2 C100 S1 110.9(14) . . ?
F3 C100 S1 107.3(14) . . ?
O2 S1 O1 119.6(10) . . ?
O2 S1 N1 110.2(10) . . ?
O1 S1 N1 114.9(9) . . ?
O2 S1 C100 103.2(9) . . ?
O1 S1 C100 103.1(9) . . ?
N1 S1 C100 103.4(10) . . ?
S2 N1 S1 124.9(10) . . ?
O3 S2 O4 113.4(14) . . ?
O3 S2 N1 116.9(9) . . ?
O4 S2 N1 112.6(12) . . ?
O3 S2 C101 101.6(12) . . ?
O4 S2 C101 117.2(14) . . ?
N1 S2 C101 93.2(11) . . ?
F5 C101 F6 108.4(18) . . ?
F5 C101 F4 107.2(18) . . ?
F6 C101 F4 107.2(18) . . ?
F5 C101 S2 108(2) . . ?
F6 C101 S2 112(2) . . ?
F4 C101 S2 114(2) . . ?
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
Au1 P1 2.278(3) . ?
Au1 Pt1 2.7631(6) . ?
Pt1 P3 2.292(2) . ?
Pt1 P2 2.296(2) . ?
P1 C96 1.698(16) . ?
P1 C1 1.816(15) . ?
P1 C97 1.846(16) . ?
P2 C57 1.840(12) . ?
P2 C58 1.852(11) . ?
P2 C23 1.853(12) . ?
P3 C92 1.809(12) . ?
P3 C94 1.839(10) . ?
P3 C59 1.860(10) . ?
C1 C2 1.40(2) . ?
C1 C6 1.45(2) . ?
C2 C3 1.42(3) . ?
C2 C7 1.51(2) . ?
C3 C4 1.30(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.40(2) . ?
C5 H5 0.9500 . ?
C6 C15 1.53(2) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 C13 1.55(3) . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C14 1.60(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.39(3) . ?
C15 C20 1.44(2) . ?
C16 C17 1.44(2) . ?
C16 C21 1.51(3) . ?
C17 C18 1.42(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.30(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.46(3) . ?
C19 H19 0.9500 . ?
C20 C22 1.55(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.392(15) . ?
C23 C98 1.416(16) . ?
C24 C95 1.432(16) . ?
C24 C29 1.460(16) . ?
C26 C95 1.371(18) . ?
C26 C27 1.377(18) . ?
C26 H26 0.9500 . ?
C27 C98 1.370(17) . ?
C27 H27 0.9500 . ?
C29 C30 1.399(15) . ?
C29 C34 1.424(13) . ?
C30 C31 1.390(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.44(2) . ?
C31 C35 1.559(18) . ?
C32 C33 1.352(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.406(16) . ?
C33 C39 1.532(16) . ?
C34 H34 0.9500 . ?
C35 C37 1.506(19) . ?
C35 C38 1.53(2) . ?
C35 C36 1.57(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C42 1.45(3) . ?
C39 C41 1.54(3) . ?
C39 C40 1.66(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.392(14) . ?
C43 C48 1.401(14) . ?
C43 C98 1.517(14) . ?
C44 C45 1.422(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(15) . ?
C45 C49 1.519(15) . ?
C46 C47 1.396(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(15) . ?
C47 C53 1.550(16) . ?
C48 H48 0.9500 . ?
C49 C52 1.547(16) . ?
C49 C51 1.56(2) . ?
C49 C50 1.56(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.513(16) . ?
C53 C56 1.52(2) . ?
C53 C55 1.63(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.374(14) . ?
C59 C64 1.394(14) . ?
C60 C61 1.425(14) . ?
C60 C65 1.503(14) . ?
C61 C62 1.343(17) . ?
C61 H61 0.9500 . ?
C62 C63 1.389(18) . ?
C62 H62 0.9500 . ?
C63 C64 1.404(15) . ?
C63 H63 0.9500 . ?
C64 C79 1.543(16) . ?
C65 C66 1.388(15) . ?
C65 C70 1.408(16) . ?
C66 C67 1.399(16) . ?
C66 H66 0.9500 . ?
C67 C68 1.350(17) . ?
C67 C71 1.545(16) . ?
C68 C69 1.464(17) . ?
C68 H68 0.9500 . ?
C69 C70 1.345(16) . ?
C69 C75 1.517(17) . ?
C70 H70 0.9500 . ?
C71 C74 1.48(2) . ?
C71 C72 1.49(2) . ?
C71 C73 1.53(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.45(3) . ?
C75 C77 1.58(3) . ?
C75 C78 1.65(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.388(16) . ?
C79 C84 1.404(18) . ?
C80 C81 1.413(18) . ?
C80 H80 0.9500 . ?
C81 C82 1.387(18) . ?
C81 C85 1.57(2) . ?
C82 C83 1.37(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.410(17) . ?
C83 C89 1.519(18) . ?
C84 H84 0.9500 . ?
C85 C86 1.45(3) . ?
C85 C87 1.48(3) . ?
C85 C88 1.48(2) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.43(3) . ?
C89 C93 1.45(3) . ?
C89 C91 1.54(3) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95 0.9500 . ?
C96 H96A 0.9500 . ?
C96 H96B 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C100 F1 1.25(2) . ?
C100 F2 1.30(2) . ?
C100 F3 1.40(3) . ?
C100 S1 1.82(2) . ?
S1 O2 1.394(13) . ?
S1 O1 1.469(12) . ?
S1 N1 1.561(15) . ?
N1 S2 1.530(16) . ?
S2 O3 1.402(15) . ?
S2 O4 1.471(16) . ?
S2 C101 1.84(3) . ?
C101 F5 1.38(2) . ?
C101 F6 1.38(2) . ?
C101 F4 1.39(2) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.071 0.000 0.500 2401 577 ' '
2 -0.172 0.500 0.000 2401 577 ' '
