#------------------------------------------------------------------------------
#$Date: 2021-08-04 02:30:13 +0300 (Wed, 04 Aug 2021) $
#$Revision: 267926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518852.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_4518852
loop_
_publ_author_name
'Li, Chengcheng'
'Chang, Xiao-Yong'
'Huo, Luqiong'
'Tan, Haibo'
'Xing, Xiangyou'
'Xu, Chen'
_publ_section_title
;
 Hydration of Cyanohydrins by Highly Active Cationic Pt Catalysts:
 Mechanism and Scope
;
_journal_issue                   14
_journal_name_full               'ACS Catalysis'
_journal_page_first              8716
_journal_page_last               8726
_journal_paper_doi               10.1021/acscatal.1c02254
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C36 H33 Cl O P3 Pt, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C38 H35 Cl3 F3 O4 P3 Pt S'
_chemical_formula_weight         1039.07
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                102.068(4)
_cell_angle_beta                 96.510(4)
_cell_angle_gamma                93.444(4)
_cell_formula_units_Z            4
_cell_length_a                   11.1267(13)
_cell_length_b                   13.0225(15)
_cell_length_c                   28.766(4)
_cell_measurement_reflns_used    9467
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.34
_cell_volume                     4034.6(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'BrukerD8 venture microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            56331
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_min         2.074
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.900
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1212 before and 0.0768 after correction. The Ratio of minimum to maximum transmission is 0.6915. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.621
_refine_diff_density_min         -2.523
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.00047(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         18361
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0558
_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)+(0.0259P)²+43.7699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14439
_reflns_number_total             18361
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c02254_si_004.cif
_cod_data_source_block           cxy1037_0m
_cod_depositor_comments
'Adding full bibliography for 4518848--4518852.cif.'
_cod_database_code               4518852
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 S3-O10 = S3-O9 = S3-O11 = S2-O7 = S2-O6 = S2-O8
 1.44 with sigma of 0.02
 F7-C77 = F9-C77 = F8-C77 = F6-C76 = F4-C76 = F5-C76
 1.34 with sigma of 0.02
 S3-C77 = S2-C76
 1.83 with sigma of 0.02
 Cl3A-C73A = Cl4A-C73A = Cl4-C73 = Cl3-C73
 1.79 with sigma of 0.02
 O9-O10 = O6-O8
 2.44 with sigma of 0.04
 O10-O11 = O8-O7
 2.44 with sigma of 0.04
 O11-O9 = O7-O6
 2.44 with sigma of 0.04
 F9-F8 = F6-F4
 2.14 with sigma of 0.04
 F6-F5 = F8-F7
 2.14 with sigma of 0.04
 F5-F4 = F9-F7
 2.14 with sigma of 0.04
 C76-O8 = C77-O10
 2.56 with sigma of 0.04
 C76-O6 = O9-C77
 2.56 with sigma of 0.04
 O11-C77 = C76-O7
 2.56 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O6 \\sim S2 \\sim O7 \\sim O8 \\sim C76 \\sim F4 \\sim F5 \\sim F6: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Cl3 \\sim C73 \\sim Cl4: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O7) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) = Uanis(O6)
Uanis(O10) = Uanis(O8)
Uanis(S2) = Uanis(S3)
Uanis(O7) = Uanis(O11)
Uanis(F5) = Uanis(F8)
Uanis(F4) = Uanis(F9)
Uanis(F7) = Uanis(F6)
Uanis(C77) = Uanis(C76)
Uanis(Cl3) = Uanis(Cl3A)
Uanis(C73) = Uanis(C73A)
Uanis(Cl4) = Uanis(Cl4A)
4. Others
 Sof(Cl3A)=Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(Cl4A)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C73)=Sof(H73A)=Sof(H73B)=FVAR(1)
 Fixed Sof: S2(0.6222) F4(0.6222) F5(0.6222) F6(0.6222) O6(0.6222) O7(0.6222)
 O8(0.6222) C76(0.6222) S3(0.3778) F7(0.3778) F8(0.3778) F9(0.3778) O9(0.3778)
 O10(0.3778) O11(0.3778) C77(0.3778)
5.a Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C73A(H73C,H73D)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C18(H18), C32(H32), C13(H13), C33(H33), C20(H20), C19(H19), C22(H22),
 C17(H17), C23(H23), C15(H15), C14(H14), C34(H34), C29(H29), C10(H10), C28(H28),
  C16(H16), C9(H9), C8(H8), C26(H26), C36(H36), C35(H35), C30(H30), C24(H24),
 C11(H11), C27(H27), C63(H63), C62(H62), C64(H64), C65(H65), C43(H43), C60(H60),
  C44(H44), C71(H71), C68(H68), C69(H69), C72(H72), C59(H59), C66(H66),
 C45(H45), C70(H70), C51(H51), C49(H49), C52(H52), C50(H50), C58(H58), C46(H46),
  C53(H53), C47(H47), C54(H54), C56(H56), C55(H55)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Pt1 Pt 0.41447(2) -0.23274(2) 0.16683(2) 0.01134(8) Uani 1 1 d . . . . .
Cl1 Cl 0.24366(15) -0.14493(14) 0.18714(6) 0.0188(4) Uani 1 1 d . . . . .
P2 P 0.38410(16) -0.18899(14) 0.09343(6) 0.0130(3) Uani 1 1 d . . . . .
P3 P 0.57065(15) -0.32173(13) 0.14485(6) 0.0109(3) Uani 1 1 d . . . . .
P1 P 0.43506(16) -0.25554(14) 0.24478(6) 0.0140(4) Uani 1 1 d . . . . .
O1 O 0.5601(4) -0.2972(4) 0.26096(18) 0.0209(11) Uani 1 1 d . . . . .
H1 H 0.551378 -0.330302 0.282654 0.031 Uiso 1 1 calc GR . . . .
C7 C 0.7226(6) -0.1530(6) 0.2004(3) 0.0187(15) Uani 1 1 d . . . . .
H7 H 0.651305 -0.130556 0.213309 0.022 Uiso 1 1 calc R . . . .
C4 C 0.5638(6) -0.3027(5) 0.0477(2) 0.0137(14) Uani 1 1 d . . . . .
C18 C 0.6233(6) -0.4659(6) 0.0676(2) 0.0183(15) Uani 1 1 d . . . . .
H18 H 0.626634 -0.512604 0.088977 0.022 Uiso 1 1 calc R . . . .
C32 C 0.4577(7) 0.0214(6) 0.1288(3) 0.0207(15) Uani 1 1 d . . . . .
H32 H 0.533342 -0.003435 0.138112 0.025 Uiso 1 1 calc R . . . .
C13 C 0.4740(6) -0.4982(5) 0.1693(2) 0.0159(14) Uani 1 1 d . . . . .
H13 H 0.400734 -0.483631 0.152480 0.019 Uiso 1 1 calc R . . . .
C3 C 0.5016(6) -0.2072(6) 0.0540(2) 0.0166(14) Uani 1 1 d . . . . .
C6 C 0.7144(6) -0.2416(6) 0.1642(3) 0.0192(15) Uani 1 1 d . . . . .
C33 C 0.4423(7) 0.1280(6) 0.1407(3) 0.0245(17) Uani 1 1 d . . . . .
H33 H 0.507410 0.176598 0.157910 0.029 Uiso 1 1 calc R . . . .
C1 C 0.3140(7) -0.3407(7) 0.2557(3) 0.0297(19) Uani 1 1 d . . . . .
H1A H 0.236944 -0.309288 0.250901 0.045 Uiso 1 1 calc GR . . . .
H1B H 0.328548 -0.350009 0.288764 0.045 Uiso 1 1 calc GR . . . .
H1C H 0.310282 -0.409308 0.233479 0.045 Uiso 1 1 calc GR . . . .
C25 C 0.2491(6) -0.2557(6) 0.0556(2) 0.0170(14) Uani 1 1 d . . . . .
C12 C 0.5814(6) -0.4379(5) 0.1697(2) 0.0144(14) Uani 1 1 d . . . . .
C20 C 0.6702(7) -0.4271(6) -0.0067(3) 0.0223(16) Uani 1 1 d . . . . .
H20 H 0.706802 -0.444768 -0.035229 0.027 Uiso 1 1 calc R . . . .
C19 C 0.6669(7) -0.4960(6) 0.0232(3) 0.0218(16) Uani 1 1 d . . . . .
H19 H 0.693988 -0.564243 0.013919 0.026 Uiso 1 1 calc R . . . .
C22 C 0.6253(8) -0.2594(7) -0.0257(3) 0.0295(19) Uani 1 1 d . . . . .
H22 H 0.664479 -0.277386 -0.053646 0.035 Uiso 1 1 calc R . . . .
C17 C 0.6886(6) -0.4621(6) 0.1930(3) 0.0179(15) Uani 1 1 d . . . . .
H17 H 0.762526 -0.421442 0.193220 0.021 Uiso 1 1 calc R . . . .
C23 C 0.5756(8) -0.1658(7) -0.0159(3) 0.034(2) Uani 1 1 d . . . . .
H23 H 0.584511 -0.116970 -0.035889 0.041 Uiso 1 1 calc R . . . .
C15 C 0.5807(7) -0.6019(6) 0.2172(3) 0.0254(17) Uani 1 1 d . . . . .
H15 H 0.579713 -0.656700 0.234413 0.031 Uiso 1 1 calc R . . . .
C14 C 0.4737(7) -0.5789(6) 0.1933(3) 0.0215(16) Uani 1 1 d . . . . .
H14 H 0.399786 -0.619229 0.193562 0.026 Uiso 1 1 calc R . . . .
C34 C 0.3317(7) 0.1632(6) 0.1274(3) 0.0231(16) Uani 1 1 d . . . . .
H34 H 0.321123 0.236424 0.135316 0.028 Uiso 1 1 calc R . . . .
C29 C 0.1081(9) -0.2806(7) -0.0161(3) 0.038(2) Uani 1 1 d . . . . .
H29 H 0.085470 -0.265637 -0.046711 0.045 Uiso 1 1 calc R . . . .
C10 C 0.9278(7) -0.2149(7) 0.1616(4) 0.042(3) Uani 1 1 d . . . . .
H10 H 0.998635 -0.235099 0.147636 0.051 Uiso 1 1 calc R . . . .
C28 C 0.0338(8) -0.3476(7) 0.0006(3) 0.035(2) Uani 1 1 d . . . . .
H28 H -0.040777 -0.377942 -0.017957 0.042 Uiso 1 1 calc R . . . .
C16 C 0.6876(7) -0.5456(6) 0.2159(3) 0.0264(17) Uani 1 1 d . . . . .
H16 H 0.761526 -0.563794 0.230831 0.032 Uiso 1 1 calc R . . . .
C9 C 0.9364(7) -0.1288(7) 0.1993(4) 0.039(2) Uani 1 1 d . . . . .
H9 H 1.013315 -0.092140 0.212205 0.047 Uiso 1 1 calc R . . . .
C8 C 0.8333(7) -0.0958(6) 0.2183(3) 0.0270(18) Uani 1 1 d . . . . .
H8 H 0.838021 -0.034711 0.243344 0.032 Uiso 1 1 calc R . . . .
C5 C 0.5760(6) -0.3706(6) 0.0810(2) 0.0160(14) Uani 1 1 d . . . . .
C26 C 0.1739(7) -0.3273(6) 0.0719(3) 0.0210(16) Uani 1 1 d . . . . .
H26 H 0.196807 -0.345238 0.101883 0.025 Uiso 1 1 calc R . . . .
C21 C 0.6194(7) -0.3298(6) 0.0049(3) 0.0219(16) Uani 1 1 d . . . . .
C31 C 0.3621(6) -0.0495(5) 0.1031(2) 0.0126(13) Uani 1 1 d . . . . .
C36 C 0.2523(7) -0.0129(6) 0.0909(3) 0.0206(15) Uani 1 1 d . . . . .
H36 H 0.186314 -0.060804 0.073930 0.025 Uiso 1 1 calc R . . . .
C35 C 0.2376(7) 0.0940(6) 0.1032(3) 0.0210(16) Uani 1 1 d . . . . .
H35 H 0.161588 0.119042 0.094593 0.025 Uiso 1 1 calc R . . . .
C2 C 0.4312(8) -0.1339(6) 0.2876(3) 0.0277(18) Uani 1 1 d . . . . .
H2A H 0.503216 -0.086898 0.287454 0.042 Uiso 1 1 calc GR . . . .
H2B H 0.430148 -0.148369 0.319634 0.042 Uiso 1 1 calc GR . . . .
H2C H 0.357956 -0.100153 0.278990 0.042 Uiso 1 1 calc GR . . . .
C30 C 0.2151(8) -0.2343(6) 0.0106(3) 0.0276(18) Uani 1 1 d . . . . .
H30 H 0.265988 -0.187705 -0.001545 0.033 Uiso 1 1 calc R . . . .
C24 C 0.5110(8) -0.1410(6) 0.0236(3) 0.0278(18) Uani 1 1 d . . . . .
H24 H 0.473240 -0.076757 0.029214 0.033 Uiso 1 1 calc R . . . .
C11 C 0.8187(7) -0.2719(6) 0.1438(3) 0.0303(19) Uani 1 1 d . . . . .
H11 H 0.813849 -0.331414 0.117891 0.036 Uiso 1 1 calc R . . . .
C27 C 0.0669(8) -0.3715(7) 0.0444(3) 0.034(2) Uani 1 1 d . . . . .
H27 H 0.015303 -0.418962 0.055732 0.041 Uiso 1 1 calc R . . . .
Pt2 Pt 1.10251(2) 0.18150(2) 0.34287(2) 0.01667(8) Uani 1 1 d . . . . .
Cl2 Cl 1.2463(2) 0.0612(2) 0.32431(9) 0.0501(7) Uani 1 1 d . . . . .
P5 P 0.95876(15) 0.29098(13) 0.35907(6) 0.0106(3) Uani 1 1 d . . . . .
P6 P 1.06481(15) 0.11467(14) 0.40831(6) 0.0120(3) Uani 1 1 d . . . . .
P4 P 1.15060(17) 0.22917(15) 0.27359(6) 0.0170(4) Uani 1 1 d . . . . .
O2 O 1.0793(5) 0.3205(4) 0.25846(17) 0.0211(11) Uani 1 1 d . . . . .
H2 H 1.106288 0.336620 0.234580 0.032 Uiso 1 1 calc GR . . . .
C63 C 0.6208(7) 0.1369(6) 0.3145(3) 0.0226(16) Uani 1 1 d . . . . .
H63 H 0.556165 0.109959 0.328686 0.027 Uiso 1 1 calc R . . . .
C41 C 1.0562(6) 0.2122(5) 0.4621(2) 0.0125(13) Uani 1 1 d . . . . .
C40 C 0.9790(6) 0.2966(5) 0.4621(2) 0.0123(13) Uani 1 1 d . . . . .
C39 C 0.9212(6) 0.3268(5) 0.4204(2) 0.0140(14) Uani 1 1 d . . . . .
C62 C 0.7241(6) 0.1902(5) 0.3435(3) 0.0188(15) Uani 1 1 d . . . . .
H62 H 0.730890 0.198261 0.377329 0.023 Uiso 1 1 calc R . . . .
C42 C 0.9213(6) 0.0362(5) 0.3969(2) 0.0145(14) Uani 1 1 d . . . . .
C48 C 1.1752(7) 0.0272(6) 0.4254(3) 0.0192(15) Uani 1 1 d . . . . .
C64 C 0.6117(7) 0.1229(6) 0.2652(3) 0.0283(18) Uani 1 1 d . . . . .
H64 H 0.541161 0.086627 0.245545 0.034 Uiso 1 1 calc R . . . .
C65 C 0.7058(7) 0.1620(6) 0.2449(3) 0.0244(17) Uani 1 1 d . . . . .
H65 H 0.700931 0.150333 0.210959 0.029 Uiso 1 1 calc R . . . .
C43 C 0.8910(7) -0.0349(6) 0.3528(3) 0.0240(17) Uani 1 1 d . . . . .
H43 H 0.943210 -0.037055 0.328774 0.029 Uiso 1 1 calc R . . . .
C60 C 0.8363(6) 0.3999(5) 0.4257(2) 0.0160(14) Uani 1 1 d . . . . .
H60 H 0.796152 0.417436 0.397800 0.019 Uiso 1 1 calc R . . . .
C44 C 0.7864(8) -0.1017(7) 0.3439(3) 0.033(2) Uani 1 1 d . . . . .
H44 H 0.767639 -0.150320 0.313895 0.039 Uiso 1 1 calc R . . . .
C71 C 0.9255(7) 0.5723(6) 0.3179(3) 0.0201(15) Uani 1 1 d . . . . .
H71 H 0.862884 0.609459 0.305492 0.024 Uiso 1 1 calc R . . . .
C68 C 1.1071(6) 0.4646(6) 0.3546(2) 0.0166(14) Uani 1 1 d . . . . .
H68 H 1.170149 0.428077 0.367092 0.020 Uiso 1 1 calc R . . . .
C37 C 1.3087(7) 0.2720(7) 0.2770(3) 0.0309(19) Uani 1 1 d . . . . .
H37A H 1.326331 0.341095 0.299012 0.046 Uiso 1 1 calc GR . . . .
H37B H 1.327390 0.277470 0.245083 0.046 Uiso 1 1 calc GR . . . .
H37C H 1.358425 0.220935 0.288789 0.046 Uiso 1 1 calc GR . . . .
C38 C 1.1193(8) 0.1224(6) 0.2221(3) 0.0307(19) Uani 1 1 d . . . . .
H38A H 1.169183 0.064985 0.226663 0.046 Uiso 1 1 calc GR . . . .
H38B H 1.138270 0.146979 0.193547 0.046 Uiso 1 1 calc GR . . . .
H38C H 1.033183 0.096966 0.217790 0.046 Uiso 1 1 calc GR . . . .
C69 C 1.1346(7) 0.5628(6) 0.3454(3) 0.0237(17) Uani 1 1 d . . . . .
H69 H 1.215904 0.593761 0.352100 0.028 Uiso 1 1 calc R . . . .
C72 C 0.8975(7) 0.4732(6) 0.3274(2) 0.0189(15) Uani 1 1 d . . . . .
H72 H 0.815912 0.442856 0.321477 0.023 Uiso 1 1 calc R . . . .
C59 C 0.8071(6) 0.4493(5) 0.4706(2) 0.0161(14) Uani 1 1 d . . . . .
H59 H 0.744714 0.496144 0.472834 0.019 Uiso 1 1 calc R . . . .
C66 C 0.8061(7) 0.2174(6) 0.2728(2) 0.0203(15) Uani 1 1 d . . . . .
H66 H 0.868734 0.246468 0.258337 0.024 Uiso 1 1 calc R . . . .
C45 C 0.7088(7) -0.0986(6) 0.3782(3) 0.032(2) Uani 1 1 d . . . . .
H45 H 0.636411 -0.144438 0.371809 0.039 Uiso 1 1 calc R . . . .
C70 C 1.0438(7) 0.6160(6) 0.3264(3) 0.0238(17) Uani 1 1 d . . . . .
H70 H 1.063055 0.682657 0.319325 0.029 Uiso 1 1 calc R . . . .
C51 C 1.3479(8) -0.0999(7) 0.4523(3) 0.038(2) Uani 1 1 d . . . . .
H51 H 1.407764 -0.143183 0.461762 0.046 Uiso 1 1 calc R . . . .
C49 C 1.2954(7) 0.0639(7) 0.4358(3) 0.0316(19) Uani 1 1 d . . . . .
H49 H 1.319355 0.133780 0.433514 0.038 Uiso 1 1 calc R . . . .
C52 C 1.2291(8) -0.1399(7) 0.4417(3) 0.035(2) Uani 1 1 d . . . . .
H52 H 1.206933 -0.210223 0.443837 0.042 Uiso 1 1 calc R . . . .
C50 C 1.3824(8) 0.0009(8) 0.4496(4) 0.039(2) Uani 1 1 d . . . . .
H50 H 1.465338 0.027523 0.457201 0.047 Uiso 1 1 calc R . . . .
C58 C 0.8687(7) 0.4297(6) 0.5109(3) 0.0211(16) Uani 1 1 d . . . . .
H58 H 0.852920 0.466751 0.541456 0.025 Uiso 1 1 calc R . . . .
C46 C 0.7370(7) -0.0284(7) 0.4218(3) 0.0304(19) Uani 1 1 d . . . . .
H46 H 0.683603 -0.025901 0.445434 0.036 Uiso 1 1 calc R . . . .
C53 C 1.1403(7) -0.0767(6) 0.4278(3) 0.0242(17) Uani 1 1 d . . . . .
H53 H 1.057571 -0.103854 0.420029 0.029 Uiso 1 1 calc R . . . .
C61 C 0.8167(6) 0.2313(5) 0.3227(2) 0.0143(14) Uani 1 1 d . . . . .
C67 C 0.9894(6) 0.4190(5) 0.3457(2) 0.0135(13) Uani 1 1 d . . . . .
C47 C 0.8431(6) 0.0387(6) 0.4312(3) 0.0176(15) Uani 1 1 d . . . . .
H47 H 0.861972 0.086483 0.461406 0.021 Uiso 1 1 calc R . . . .
C54 C 1.1150(7) 0.1973(6) 0.5049(2) 0.0191(15) Uani 1 1 d . . . . .
H54 H 1.166208 0.141356 0.504373 0.023 Uiso 1 1 calc R . . . .
C57 C 0.9560(6) 0.3547(5) 0.5080(2) 0.0166(14) Uani 1 1 d . . . . .
C56 C 1.0209(7) 0.3369(6) 0.5501(3) 0.0214(16) Uani 1 1 d . . . . .
H56 H 1.007835 0.378418 0.580151 0.026 Uiso 1 1 calc R . . . .
C55 C 1.1011(7) 0.2627(6) 0.5493(3) 0.0249(17) Uani 1 1 d . . . . .
H55 H 1.147202 0.254952 0.578024 0.030 Uiso 1 1 calc R . . . .
S1 S 1.11192(17) 0.37619(16) 0.14206(7) 0.0233(4) Uani 1 1 d . . . . .
F1 F 1.0752(6) 0.5738(4) 0.1637(2) 0.0617(18) Uani 1 1 d . . . . .
F2 F 0.9270(5) 0.4764(4) 0.11673(18) 0.0424(13) Uani 1 1 d . . . . .
F3 F 0.9569(5) 0.4745(6) 0.1918(2) 0.0611(19) Uani 1 1 d . . . . .
O3 O 1.1790(6) 0.4022(7) 0.1068(2) 0.052(2) Uani 1 1 d . . . . .
O4 O 1.1808(4) 0.3846(4) 0.18893(17) 0.0211(11) Uani 1 1 d . . . . .
O5 O 1.0310(7) 0.2817(5) 0.1275(3) 0.054(2) Uani 1 1 d . . . . .
C75 C 1.0112(8) 0.4795(7) 0.1540(3) 0.0316(19) Uani 1 1 d . . . . .
S2 S 1.5495(7) 0.5551(6) 0.3559(2) 0.0311(13) Uani 0.6222 1 d D U . A 1
F4 F 1.6032(18) 0.6980(17) 0.4373(8) 0.091(5) Uani 0.6222 1 d D U . A 1
F5 F 1.4335(13) 0.6047(10) 0.4307(5) 0.073(4) Uani 0.6222 1 d D U . A 1
F6 F 1.4479(10) 0.7225(7) 0.3899(4) 0.065(2) Uani 0.6222 1 d D U . A 1
O6 O 1.4317(10) 0.5171(9) 0.3293(4) 0.038(2) Uani 0.6222 1 d D U . A 1
O7 O 1.6115(10) 0.4762(10) 0.3744(5) 0.063(3) Uani 0.6222 1 d D U . A 1
O8 O 1.6210(8) 0.6231(7) 0.3336(3) 0.0335(19) Uani 0.6222 1 d D U . A 1
C76 C 1.5088(13) 0.6494(11) 0.4062(5) 0.051(3) Uani 0.6222 1 d D U . A 1
S3 S 1.5344(12) 0.5718(11) 0.3673(5) 0.0311(13) Uani 0.3778 1 d D U . B 2
F7 F 1.5228(17) 0.5535(12) 0.4551(6) 0.065(2) Uani 0.3778 1 d D . . B 2
F8 F 1.3993(19) 0.6543(19) 0.4324(10) 0.073(4) Uani 0.3778 1 d D . . B 2
F9 F 1.585(3) 0.711(3) 0.4477(16) 0.091(5) Uani 0.3778 1 d D . . B 2
O9 O 1.4319(17) 0.4957(15) 0.3487(7) 0.038(2) Uani 0.3778 1 d D . . B 2
O10 O 1.5292(13) 0.6633(11) 0.3469(5) 0.0335(19) Uani 0.3778 1 d D . . B 2
O11 O 1.6477(15) 0.5283(17) 0.3738(9) 0.063(3) Uani 0.3778 1 d D . . B 2
C77 C 1.511(2) 0.6249(16) 0.4289(6) 0.051(3) Uani 0.3778 1 d D . . B 2
Cl3 Cl 0.7377(4) 0.1026(5) 0.09622(19) 0.1041(17) Uani 0.851(4) 1 d D U . C 2
Cl4 Cl 0.9077(5) -0.0270(6) 0.0457(2) 0.141(3) Uani 0.851(4) 1 d D U . C 2
C73 C 0.8685(13) 0.0397(16) 0.1021(5) 0.106(5) Uani 0.851(4) 1 d D U . C 2
H73A H 0.857532 -0.012075 0.122421 0.127 Uiso 0.851(4) 1 calc R . . C 2
H73B H 0.936159 0.092119 0.118583 0.127 Uiso 0.851(4) 1 calc R . . C 2
Cl5 Cl 1.3387(2) 0.3537(2) 0.43859(10) 0.0475(6) Uani 1 1 d . . . D 2
Cl6 Cl 1.56122(19) 0.24749(19) 0.44865(9) 0.0391(5) Uani 1 1 d . . . D 2
C74 C 1.4586(11) 0.3003(10) 0.4093(4) 0.065(3) Uani 1 1 d . . . D 2
H74A H 1.502974 0.355990 0.397545 0.077 Uiso 1 1 calc R . . D 2
H74B H 1.425284 0.243947 0.381230 0.077 Uiso 1 1 calc R . . D 2
Cl3A Cl 0.904(2) -0.131(3) 0.0630(10) 0.1041(17) Uani 0.149(4) 1 d D . . C 3
C73A C 0.898(8) -0.110(6) 0.0034(15) 0.106(5) Uani 0.149(4) 1 d D . . C 3
H73C H 0.814417 -0.097310 -0.008121 0.127 Uiso 0.149(4) 1 calc R . . C 3
H73D H 0.919883 -0.174320 -0.017990 0.127 Uiso 0.149(4) 1 calc R . . C 3
Cl4A Cl 1.000000 0.000000 0.000000 0.141(3) Uani 0.298(9) 2 d DS T P C 3
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'
Cl Cl 0.1484 0.1585 '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'
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
P2 Pt1 Cl1 88.39(6) . . ?
P2 Pt1 P1 172.32(6) . . ?
P3 Pt1 Cl1 177.22(6) . . ?
P3 Pt1 P2 90.45(6) . . ?
P3 Pt1 P1 96.14(6) . . ?
P1 Pt1 Cl1 85.19(6) . . ?
C3 P2 Pt1 119.7(2) . . ?
C25 P2 Pt1 114.0(2) . . ?
C25 P2 C3 103.5(3) . . ?
C25 P2 C31 105.6(3) . . ?
C31 P2 Pt1 108.1(2) . . ?
C31 P2 C3 104.8(3) . . ?
C6 P3 Pt1 111.7(2) . . ?
C6 P3 C5 102.7(3) . . ?
C12 P3 Pt1 112.2(2) . . ?
C12 P3 C6 107.1(3) . . ?
C12 P3 C5 104.0(3) . . ?
C5 P3 Pt1 118.1(2) . . ?
O1 P1 Pt1 113.8(2) . . ?
O1 P1 C1 108.8(3) . . ?
O1 P1 C2 104.0(3) . . ?
C1 P1 Pt1 112.6(3) . . ?
C1 P1 C2 104.6(4) . . ?
C2 P1 Pt1 112.2(3) . . ?
P1 O1 H1 109.5 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(7) . . ?
C8 C7 H7 119.5 . . ?
C5 C4 C3 125.7(6) . . ?
C21 C4 C3 116.6(6) . . ?
C21 C4 C5 117.7(6) . . ?
C19 C18 H18 119.1 . . ?
C5 C18 H18 119.1 . . ?
C5 C18 C19 121.7(7) . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0(7) . . ?
C31 C32 H32 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 119.9(6) . . ?
C4 C3 P2 120.1(5) . . ?
C24 C3 P2 118.0(6) . . ?
C24 C3 C4 120.4(6) . . ?
C7 C6 P3 120.2(5) . . ?
C7 C6 C11 119.4(7) . . ?
C11 C6 P3 120.4(6) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(7) . . ?
C34 C33 H33 120.2 . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C25 P2 120.3(5) . . ?
C30 C25 P2 121.0(6) . . ?
C30 C25 C26 118.7(7) . . ?
C13 C12 P3 117.2(5) . . ?
C17 C12 P3 122.9(5) . . ?
C17 C12 C13 119.6(6) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.1(7) . . ?
C21 C20 H20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.9(7) . . ?
C20 C19 H19 120.0 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.7(7) . . ?
C21 C22 H22 119.7 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.9(7) . . ?
C16 C17 H17 120.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(7) . . ?
C24 C23 H23 119.9 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.9(7) . . ?
C13 C14 C15 120.3(7) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(7) . . ?
C35 C34 H34 119.7 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.9(8) . . ?
C30 C29 H29 119.5 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C11 C10 C9 121.0(7) . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0(8) . . ?
C27 C28 H28 120.0 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.3(7) . . ?
C15 C16 H16 119.9 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 119.9(8) . . ?
C8 C9 H9 120.0 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(7) . . ?
C9 C8 H8 120.4 . . ?
C4 C5 P3 121.6(5) . . ?
C18 C5 P3 116.9(5) . . ?
C18 C5 C4 119.3(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(7) . . ?
C27 C26 H26 120.2 . . ?
C20 C21 C4 120.3(7) . . ?
C22 C21 C4 120.4(7) . . ?
C22 C21 C20 119.3(7) . . ?
C32 C31 P2 117.6(5) . . ?
C36 C31 P2 122.6(5) . . ?
C36 C31 C32 119.5(6) . . ?
C31 C36 H36 120.0 . . ?
C31 C36 C35 120.1(7) . . ?
C35 C36 H36 120.0 . . ?
C34 C35 C36 120.3(7) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0(8) . . ?
C29 C30 H30 120.0 . . ?
C3 C24 C23 121.1(7) . . ?
C3 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C6 C11 H11 120.3 . . ?
C10 C11 C6 119.3(7) . . ?
C10 C11 H11 120.3 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 C28 120.7(8) . . ?
C26 C27 H27 119.7 . . ?
P5 Pt2 Cl2 177.50(9) . . ?
P5 Pt2 P6 88.36(6) . . ?
P5 Pt2 P4 98.26(6) . . ?
P6 Pt2 Cl2 91.23(7) . . ?
P6 Pt2 P4 172.87(6) . . ?
P4 Pt2 Cl2 82.04(7) . . ?
C39 P5 Pt2 119.4(2) . . ?
C61 P5 Pt2 108.2(2) . . ?
C61 P5 C39 105.1(3) . . ?
C67 P5 Pt2 114.1(2) . . ?
C67 P5 C39 101.7(3) . . ?
C67 P5 C61 107.3(3) . . ?
C41 P6 Pt2 115.0(2) . . ?
C41 P6 C42 105.0(3) . . ?
C41 P6 C48 105.5(3) . . ?
C42 P6 Pt2 111.2(2) . . ?
C42 P6 C48 104.6(3) . . ?
C48 P6 Pt2 114.5(2) . . ?
O2 P4 Pt2 115.5(2) . . ?
O2 P4 C37 105.4(4) . . ?
O2 P4 C38 103.9(4) . . ?
C37 P4 Pt2 112.9(3) . . ?
C38 P4 Pt2 112.5(3) . . ?
C38 P4 C37 105.8(4) . . ?
P4 O2 H2 109.5 . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C64 C63 C62 120.5(7) . . ?
C40 C41 P6 121.3(5) . . ?
C54 C41 P6 118.3(5) . . ?
C54 C41 C40 120.0(6) . . ?
C41 C40 C57 116.8(6) . . ?
C39 C40 C41 125.9(6) . . ?
C39 C40 C57 117.3(6) . . ?
C40 C39 P5 127.3(5) . . ?
C60 C39 P5 113.0(5) . . ?
C60 C39 C40 119.3(6) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 C63 119.5(7) . . ?
C61 C62 H62 120.3 . . ?
C43 C42 P6 118.8(5) . . ?
C47 C42 P6 122.6(5) . . ?
C47 C42 C43 118.5(7) . . ?
C49 C48 P6 118.9(6) . . ?
C49 C48 C53 119.4(7) . . ?
C53 C48 P6 121.6(6) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 C63 119.5(7) . . ?
C65 C64 H64 120.3 . . ?
C64 C65 H65 119.6 . . ?
C66 C65 C64 120.9(7) . . ?
C66 C65 H65 119.6 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(8) . . ?
C44 C43 H43 119.6 . . ?
C39 C60 H60 118.8 . . ?
C39 C60 C59 122.5(6) . . ?
C59 C60 H60 118.8 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(8) . . ?
C45 C44 H44 119.8 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.0(7) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C67 C68 C69 120.8(7) . . ?
P4 C37 H37A 109.5 . . ?
P4 C37 H37B 109.5 . . ?
P4 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P4 C38 H38A 109.5 . . ?
P4 C38 H38B 109.5 . . ?
P4 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.1(7) . . ?
C70 C69 H69 120.0 . . ?
C71 C72 H72 120.0 . . ?
C67 C72 C71 119.9(7) . . ?
C67 C72 H72 120.0 . . ?
C60 C59 H59 120.3 . . ?
C58 C59 C60 119.5(6) . . ?
C58 C59 H59 120.3 . . ?
C65 C66 H66 119.9 . . ?
C65 C66 C61 120.1(7) . . ?
C61 C66 H66 119.9 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.6(8) . . ?
C46 C45 H45 120.2 . . ?
C71 C70 C69 119.9(7) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.4(8) . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 121.1(8) . . ?
C50 C49 H49 119.5 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.7(8) . . ?
C53 C52 H52 120.1 . . ?
C51 C50 C49 119.3(8) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C59 C58 H58 119.6 . . ?
C59 C58 C57 120.8(7) . . ?
C57 C58 H58 119.6 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(8) . . ?
C47 C46 H46 119.8 . . ?
C48 C53 H53 120.5 . . ?
C52 C53 C48 119.0(8) . . ?
C52 C53 H53 120.5 . . ?
C62 C61 P5 120.5(5) . . ?
C62 C61 C66 119.5(7) . . ?
C66 C61 P5 119.6(5) . . ?
C68 C67 P5 118.8(5) . . ?
C68 C67 C72 119.3(6) . . ?
C72 C67 P5 122.0(5) . . ?
C42 C47 C46 120.4(7) . . ?
C42 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C41 C54 H54 119.1 . . ?
C41 C54 C55 121.9(7) . . ?
C55 C54 H54 119.1 . . ?
C58 C57 C40 120.1(6) . . ?
C56 C57 C40 119.8(7) . . ?
C56 C57 C58 120.1(7) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 C57 122.3(7) . . ?
C55 C56 H56 118.9 . . ?
C54 C55 H55 120.7 . . ?
C56 C55 C54 118.7(7) . . ?
C56 C55 H55 120.7 . . ?
O3 S1 O4 115.4(3) . . ?
O3 S1 O5 116.0(5) . . ?
O3 S1 C75 105.1(4) . . ?
O4 S1 C75 102.1(3) . . ?
O5 S1 O4 112.4(4) . . ?
O5 S1 C75 103.7(4) . . ?
F1 C75 S1 109.7(6) . . ?
F2 C75 S1 112.1(6) . . ?
F2 C75 F1 108.0(7) . . ?
F3 C75 S1 111.4(6) . . ?
F3 C75 F1 106.6(8) . . ?
F3 C75 F2 108.8(7) . . ?
O6 S2 O8 114.0(7) . . ?
O6 S2 C76 101.3(7) . . ?
O7 S2 O6 113.8(9) . . ?
O7 S2 O8 116.6(7) . . ?
O7 S2 C76 107.8(8) . . ?
O8 S2 C76 101.0(7) . . ?
F4 C76 S2 114.2(14) . . ?
F4 C76 F5 107.5(14) . . ?
F4 C76 F6 108.1(15) . . ?
F5 C76 S2 111.9(11) . . ?
F6 C76 S2 109.1(9) . . ?
F6 C76 F5 105.6(12) . . ?
O9 S3 C77 104.4(12) . . ?
O10 S3 O9 112.4(13) . . ?
O10 S3 C77 102.0(11) . . ?
O11 S3 O9 114.9(15) . . ?
O11 S3 O10 118.7(13) . . ?
O11 S3 C77 101.5(13) . . ?
F7 C77 S3 111.3(14) . . ?
F7 C77 F8 104.9(17) . . ?
F7 C77 F9 112(2) . . ?
F8 C77 S3 112.4(17) . . ?
F9 C77 S3 111(2) . . ?
F9 C77 F8 106(2) . . ?
Cl3 C73 Cl4 112.5(8) . . ?
Cl3 C73 H73A 109.1 . . ?
Cl3 C73 H73B 109.1 . . ?
Cl4 C73 H73A 109.1 . . ?
Cl4 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
Cl5 C74 Cl6 111.1(6) . . ?
Cl5 C74 H74A 109.4 . . ?
Cl5 C74 H74B 109.4 . . ?
Cl6 C74 H74A 109.4 . . ?
Cl6 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
Cl3A C73A H73C 109.1 . . ?
Cl3A C73A H73D 109.1 . . ?
Cl3A C73A Cl4A 112(2) . . ?
H73C C73A H73D 107.9 . . ?
Cl4A C73A H73C 109.1 . . ?
Cl4A C73A H73D 109.1 . . ?
C73A Cl4A C73A 180.0 . 2_755 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3441(16) . ?
Pt1 P2 2.2936(17) . ?
Pt1 P3 2.2242(17) . ?
Pt1 P1 2.3107(17) . ?
P2 C3 1.821(7) . ?
P2 C25 1.809(7) . ?
P2 C31 1.816(7) . ?
P3 C6 1.820(7) . ?
P3 C12 1.808(7) . ?
P3 C5 1.823(7) . ?
P1 O1 1.580(5) . ?
P1 C1 1.790(8) . ?
P1 C2 1.798(8) . ?
O1 H1 0.8400 . ?
C7 H7 0.9500 . ?
C7 C6 1.373(10) . ?
C7 C8 1.386(10) . ?
C4 C3 1.448(10) . ?
C4 C5 1.432(9) . ?
C4 C21 1.428(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.406(10) . ?
C18 C5 1.375(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(10) . ?
C32 C31 1.396(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(9) . ?
C13 C14 1.373(10) . ?
C3 C24 1.357(10) . ?
C6 C11 1.400(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C25 C26 1.403(10) . ?
C25 C30 1.397(10) . ?
C12 C17 1.387(9) . ?
C20 H20 0.9500 . ?
C20 C19 1.368(10) . ?
C20 C21 1.410(10) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.358(11) . ?
C22 C21 1.402(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.406(10) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(10) . ?
C15 C16 1.368(11) . ?
C14 H14 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.362(11) . ?
C29 H29 0.9500 . ?
C29 C28 1.363(13) . ?
C29 C30 1.372(12) . ?
C10 H10 0.9500 . ?
C10 C9 1.378(12) . ?
C10 C11 1.371(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.375(12) . ?
C16 H16 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.380(11) . ?
C8 H8 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.374(11) . ?
C31 C36 1.373(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.387(10) . ?
C35 H35 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C30 H30 0.9500 . ?
C24 H24 0.9500 . ?
C11 H11 0.9500 . ?
C27 H27 0.9500 . ?
Pt2 Cl2 2.333(2) . ?
Pt2 P5 2.2301(17) . ?
Pt2 P6 2.3015(17) . ?
Pt2 P4 2.3158(18) . ?
P5 C39 1.830(7) . ?
P5 C61 1.826(7) . ?
P5 C67 1.809(7) . ?
P6 C41 1.800(7) . ?
P6 C42 1.802(7) . ?
P6 C48 1.820(7) . ?
P4 O2 1.577(5) . ?
P4 C37 1.798(8) . ?
P4 C38 1.793(8) . ?
O2 H2 0.8400 . ?
C63 H63 0.9500 . ?
C63 C62 1.395(10) . ?
C63 C64 1.382(11) . ?
C41 C40 1.435(9) . ?
C41 C54 1.384(9) . ?
C40 C39 1.434(9) . ?
C40 C57 1.439(9) . ?
C39 C60 1.379(9) . ?
C62 H62 0.9500 . ?
C62 C61 1.383(10) . ?
C42 C43 1.398(10) . ?
C42 C47 1.384(9) . ?
C48 C49 1.372(11) . ?
C48 C53 1.403(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.378(12) . ?
C65 H65 0.9500 . ?
C65 C66 1.368(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(11) . ?
C60 H60 0.9500 . ?
C60 C59 1.401(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(12) . ?
C71 H71 0.9500 . ?
C71 C72 1.400(10) . ?
C71 C70 1.376(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.382(10) . ?
C68 C67 1.379(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C70 1.385(11) . ?
C72 H72 0.9500 . ?
C72 C67 1.392(9) . ?
C59 H59 0.9500 . ?
C59 C58 1.359(10) . ?
C66 H66 0.9500 . ?
C66 C61 1.398(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(13) . ?
C70 H70 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.369(13) . ?
C51 C50 1.366(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.400(11) . ?
C50 H50 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.415(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(10) . ?
C53 H53 0.9500 . ?
C47 H47 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.409(10) . ?
C57 C56 1.406(10) . ?
C56 H56 0.9500 . ?
C56 C55 1.353(11) . ?
C55 H55 0.9500 . ?
S1 O3 1.410(6) . ?
S1 O4 1.453(5) . ?
S1 O5 1.438(7) . ?
S1 C75 1.805(9) . ?
F1 C75 1.340(10) . ?
F2 C75 1.333(9) . ?
F3 C75 1.315(9) . ?
S2 O6 1.443(11) . ?
S2 O7 1.430(10) . ?
S2 O8 1.446(10) . ?
S2 C76 1.812(12) . ?
F4 C76 1.331(15) . ?
F5 C76 1.335(14) . ?
F6 C76 1.334(14) . ?
S3 O9 1.440(15) . ?
S3 O10 1.435(14) . ?
S3 O11 1.422(15) . ?
S3 C77 1.815(15) . ?
F7 C77 1.317(17) . ?
F8 C77 1.331(18) . ?
F9 C77 1.331(18) . ?
Cl3 C73 1.721(14) . ?
Cl4 C73 1.787(14) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
Cl5 C74 1.760(11) . ?
Cl6 C74 1.785(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
Cl3A C73A 1.79(2) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A Cl4A 1.80(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 P2 C3 C4 43.6(6) . . . . ?
Pt1 P2 C3 C24 -149.9(6) . . . . ?
Pt1 P2 C25 C26 -0.3(6) . . . . ?
Pt1 P2 C25 C30 177.3(5) . . . . ?
Pt1 P2 C31 C32 61.9(5) . . . . ?
Pt1 P2 C31 C36 -110.9(6) . . . . ?
Pt1 P3 C6 C7 19.5(7) . . . . ?
Pt1 P3 C6 C11 -163.2(6) . . . . ?
Pt1 P3 C12 C13 42.2(6) . . . . ?
Pt1 P3 C12 C17 -130.9(5) . . . . ?
Pt1 P3 C5 C4 51.8(6) . . . . ?
Pt1 P3 C5 C18 -144.8(5) . . . . ?
P2 C3 C24 C23 -163.1(7) . . . . ?
P2 C25 C26 C27 175.1(6) . . . . ?
P2 C25 C30 C29 -175.7(6) . . . . ?
P2 C31 C36 C35 173.9(5) . . . . ?
P3 C6 C11 C10 -174.9(7) . . . . ?
P3 C12 C17 C16 172.6(6) . . . . ?
C7 C6 C11 C10 2.5(13) . . . . ?
C4 C3 C24 C23 3.4(12) . . . . ?
C32 C33 C34 C35 0.6(11) . . . . ?
C32 C31 C36 C35 1.2(10) . . . . ?
C13 C12 C17 C16 -0.4(11) . . . . ?
C3 P2 C25 C26 131.4(6) . . . . ?
C3 P2 C25 C30 -51.0(7) . . . . ?
C3 P2 C31 C32 -66.8(6) . . . . ?
C3 P2 C31 C36 120.4(6) . . . . ?
C3 C4 C5 P3 -25.6(9) . . . . ?
C3 C4 C5 C18 171.4(7) . . . . ?
C3 C4 C21 C20 -173.0(7) . . . . ?
C3 C4 C21 C22 7.8(11) . . . . ?
C6 P3 C12 C13 165.2(5) . . . . ?
C6 P3 C12 C17 -8.0(7) . . . . ?
C6 P3 C5 C4 -71.6(6) . . . . ?
C6 P3 C5 C18 91.8(6) . . . . ?
C6 C7 C8 C9 0.1(12) . . . . ?
C33 C32 C31 P2 -174.6(6) . . . . ?
C33 C32 C31 C36 -1.5(10) . . . . ?
C33 C34 C35 C36 -0.9(11) . . . . ?
C25 P2 C3 C4 -84.6(6) . . . . ?
C25 P2 C3 C24 81.9(7) . . . . ?
C25 P2 C31 C32 -175.7(5) . . . . ?
C25 P2 C31 C36 11.5(7) . . . . ?
C25 C26 C27 C28 1.2(12) . . . . ?
C12 P3 C6 C7 -103.8(6) . . . . ?
C12 P3 C6 C11 73.5(7) . . . . ?
C12 P3 C5 C4 176.9(5) . . . . ?
C12 P3 C5 C18 -19.8(6) . . . . ?
C12 C13 C14 C15 -1.2(11) . . . . ?
C12 C17 C16 C15 -2.4(12) . . . . ?
C19 C18 C5 P3 -159.9(6) . . . . ?
C19 C18 C5 C4 3.9(11) . . . . ?
C19 C20 C21 C4 -0.2(11) . . . . ?
C19 C20 C21 C22 179.0(8) . . . . ?
C22 C23 C24 C3 3.1(14) . . . . ?
C23 C22 C21 C4 -1.8(13) . . . . ?
C23 C22 C21 C20 179.0(8) . . . . ?
C14 C13 C12 P3 -171.2(6) . . . . ?
C14 C13 C12 C17 2.2(10) . . . . ?
C14 C15 C16 C17 3.4(12) . . . . ?
C29 C28 C27 C26 0.8(14) . . . . ?
C10 C9 C8 C7 2.8(14) . . . . ?
C28 C29 C30 C25 0.0(13) . . . . ?
C16 C15 C14 C13 -1.6(12) . . . . ?
C9 C10 C11 C6 0.4(15) . . . . ?
C8 C7 C6 P3 174.6(6) . . . . ?
C8 C7 C6 C11 -2.7(12) . . . . ?
C5 P3 C6 C7 147.0(6) . . . . ?
C5 P3 C6 C11 -35.7(7) . . . . ?
C5 P3 C12 C13 -86.5(6) . . . . ?
C5 P3 C12 C17 100.3(6) . . . . ?
C5 C4 C3 P2 -23.6(10) . . . . ?
C5 C4 C3 C24 170.2(7) . . . . ?
C5 C4 C21 C20 8.1(10) . . . . ?
C5 C4 C21 C22 -171.1(7) . . . . ?
C5 C18 C19 C20 4.3(11) . . . . ?
C26 C25 C30 C29 1.9(11) . . . . ?
C21 C4 C3 P2 157.6(5) . . . . ?
C21 C4 C3 C24 -8.6(10) . . . . ?
C21 C4 C5 P3 153.1(5) . . . . ?
C21 C4 C5 C18 -9.8(10) . . . . ?
C21 C20 C19 C18 -6.1(11) . . . . ?
C21 C22 C23 C24 -3.9(14) . . . . ?
C31 P2 C3 C4 165.0(5) . . . . ?
C31 P2 C3 C24 -28.5(7) . . . . ?
C31 P2 C25 C26 -118.8(6) . . . . ?
C31 P2 C25 C30 58.8(7) . . . . ?
C31 C32 C33 C34 0.6(11) . . . . ?
C31 C36 C35 C34 0.0(11) . . . . ?
C30 C25 C26 C27 -2.5(11) . . . . ?
C30 C29 C28 C27 -1.3(14) . . . . ?
C11 C10 C9 C8 -3.0(16) . . . . ?
Pt2 P5 C39 C40 3.6(7) . . . . ?
Pt2 P5 C39 C60 176.2(4) . . . . ?
Pt2 P5 C61 C62 107.2(5) . . . . ?
Pt2 P5 C61 C66 -66.2(6) . . . . ?
Pt2 P5 C67 C68 -37.6(6) . . . . ?
Pt2 P5 C67 C72 143.2(5) . . . . ?
Pt2 P6 C41 C40 51.6(6) . . . . ?
Pt2 P6 C41 C54 -135.9(5) . . . . ?
Pt2 P6 C42 C43 43.8(6) . . . . ?
Pt2 P6 C42 C47 -140.4(5) . . . . ?
Pt2 P6 C48 C49 57.0(7) . . . . ?
Pt2 P6 C48 C53 -122.5(6) . . . . ?
P5 C39 C60 C59 -170.8(5) . . . . ?
P6 C41 C40 C39 -13.4(9) . . . . ?
P6 C41 C40 C57 165.5(5) . . . . ?
P6 C41 C54 C55 -172.3(6) . . . . ?
P6 C42 C43 C44 175.3(6) . . . . ?
P6 C42 C47 C46 -175.8(5) . . . . ?
P6 C48 C49 C50 179.0(7) . . . . ?
P6 C48 C53 C52 -179.2(6) . . . . ?
C63 C62 C61 P5 -174.4(5) . . . . ?
C63 C62 C61 C66 -1.0(10) . . . . ?
C63 C64 C65 C66 -2.2(11) . . . . ?
C41 P6 C42 C43 168.7(5) . . . . ?
C41 P6 C42 C47 -15.4(6) . . . . ?
C41 P6 C48 C49 -70.4(7) . . . . ?
C41 P6 C48 C53 110.0(6) . . . . ?
C41 C40 C39 P5 -16.6(10) . . . . ?
C41 C40 C39 C60 171.1(6) . . . . ?
C41 C40 C57 C58 -171.8(6) . . . . ?
C41 C40 C57 C56 8.3(9) . . . . ?
C41 C54 C55 C56 5.1(11) . . . . ?
C40 C41 C54 C55 0.3(10) . . . . ?
C40 C39 C60 C59 2.5(10) . . . . ?
C40 C57 C56 C55 -3.2(11) . . . . ?
C39 P5 C61 C62 -21.5(6) . . . . ?
C39 P5 C61 C66 165.1(5) . . . . ?
C39 P5 C67 C68 92.4(6) . . . . ?
C39 P5 C67 C72 -86.8(6) . . . . ?
C39 C40 C57 C58 7.3(9) . . . . ?
C39 C40 C57 C56 -172.7(6) . . . . ?
C39 C60 C59 C58 3.8(11) . . . . ?
C62 C63 C64 C65 0.1(11) . . . . ?
C42 P6 C41 C40 -71.0(6) . . . . ?
C42 P6 C41 C54 101.6(6) . . . . ?
C42 P6 C48 C49 179.1(6) . . . . ?
C42 P6 C48 C53 -0.5(7) . . . . ?
C42 C43 C44 C45 0.9(12) . . . . ?
C48 P6 C41 C40 178.7(5) . . . . ?
C48 P6 C41 C54 -8.7(6) . . . . ?
C48 P6 C42 C43 -80.4(6) . . . . ?
C48 P6 C42 C47 95.5(6) . . . . ?
C48 C49 C50 C51 0.8(14) . . . . ?
C64 C63 C62 C61 1.5(10) . . . . ?
C64 C65 C66 C61 2.7(11) . . . . ?
C65 C66 C61 P5 172.4(6) . . . . ?
C65 C66 C61 C62 -1.1(10) . . . . ?
C43 C42 C47 C46 0.1(10) . . . . ?
C43 C44 C45 C46 -0.5(12) . . . . ?
C60 C59 C58 C57 -4.3(11) . . . . ?
C44 C45 C46 C47 -0.2(12) . . . . ?
C71 C72 C67 P5 179.7(5) . . . . ?
C71 C72 C67 C68 0.5(10) . . . . ?
C68 C69 C70 C71 1.7(11) . . . . ?
C69 C68 C67 P5 -179.3(5) . . . . ?
C69 C68 C67 C72 -0.1(10) . . . . ?
C72 C71 C70 C69 -1.3(11) . . . . ?
C59 C58 C57 C40 -1.3(10) . . . . ?
C59 C58 C57 C56 178.7(7) . . . . ?
C45 C46 C47 C42 0.3(11) . . . . ?
C70 C71 C72 C67 0.2(11) . . . . ?
C51 C52 C53 C48 -0.6(13) . . . . ?
C49 C48 C53 C52 1.3(12) . . . . ?
C52 C51 C50 C49 -0.1(15) . . . . ?
C50 C51 C52 C53 0.0(14) . . . . ?
C58 C57 C56 C55 176.9(7) . . . . ?
C53 C48 C49 C50 -1.4(13) . . . . ?
C61 P5 C39 C40 125.2(6) . . . . ?
C61 P5 C39 C60 -62.2(6) . . . . ?
C61 P5 C67 C68 -157.6(5) . . . . ?
C61 P5 C67 C72 23.3(6) . . . . ?
C67 P5 C39 C40 -123.1(6) . . . . ?
C67 P5 C39 C60 49.6(6) . . . . ?
C67 P5 C61 C62 -129.2(6) . . . . ?
C67 P5 C61 C66 57.4(6) . . . . ?
C67 C68 C69 C70 -1.0(11) . . . . ?
C47 C42 C43 C44 -0.7(11) . . . . ?
C54 C41 C40 C39 174.2(6) . . . . ?
C54 C41 C40 C57 -6.9(9) . . . . ?
C57 C40 C39 P5 164.5(5) . . . . ?
C57 C40 C39 C60 -7.8(9) . . . . ?
C57 C56 C55 C54 -3.6(11) . . . . ?
O3 S1 C75 F1 -51.9(7) . . . . ?
O3 S1 C75 F2 68.1(7) . . . . ?
O3 S1 C75 F3 -169.8(7) . . . . ?
O4 S1 C75 F1 68.9(6) . . . . ?
O4 S1 C75 F2 -171.1(6) . . . . ?
O4 S1 C75 F3 -49.0(7) . . . . ?
O5 S1 C75 F1 -174.2(6) . . . . ?
O5 S1 C75 F2 -54.2(7) . . . . ?
O5 S1 C75 F3 68.0(7) . . . . ?
O6 S2 C76 F4 -179.7(14) . . . . ?
O6 S2 C76 F5 57.9(13) . . . . ?
O6 S2 C76 F6 -58.6(11) . . . . ?
O7 S2 C76 F4 60.5(16) . . . . ?
O7 S2 C76 F5 -61.9(13) . . . . ?
O7 S2 C76 F6 -178.4(10) . . . . ?
O8 S2 C76 F4 -62.2(15) . . . . ?
O8 S2 C76 F5 175.4(11) . . . . ?
O8 S2 C76 F6 58.9(11) . . . . ?
O9 S3 C77 F7 68.0(19) . . . . ?
O9 S3 C77 F8 -49(2) . . . . ?
O9 S3 C77 F9 -167(2) . . . . ?
O10 S3 C77 F7 -174.8(16) . . . . ?
O10 S3 C77 F8 68.0(19) . . . . ?
O10 S3 C77 F9 -50(2) . . . . ?
O11 S3 C77 F7 -51.8(19) . . . . ?
O11 S3 C77 F8 -169.0(18) . . . . ?
O11 S3 C77 F9 73(2) . . . . ?
