#------------------------------------------------------------------------------
#$Date: 2020-08-05 01:38:47 +0300 (Wed, 05 Aug 2020) $
#$Revision: 254791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/50/7705011.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_7705011
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            'C142 H174 F6 P2 Pt2 S4'
_chemical_formula_weight         2575.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 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                90
_cell_angle_beta                 93.0630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8530(2)
_cell_length_b                   31.8471(6)
_cell_length_c                   20.0163(4)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.68
_cell_volume                     6271.9(2)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            81942
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         2.038
_exptl_absorpt_coefficient_mu    2.379
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       prism
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.082
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0151
_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)+(0.0189P)²+5.7270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7558
_reflns_number_total             7943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02237c3.cif
_cod_data_source_block           shelx_CCDC4
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               7705011
_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'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Pt1 Pt 0.46552(2) 0.000000 0.22572(2) 0.01024(2) Uani 1 2 d S T P . .
S1 S 0.45355(3) 0.07416(2) 0.21614(2) 0.01690(7) Uani 1 1 d . . . . .
P1 P 0.23222(5) 0.000000 0.22024(2) 0.01185(9) Uani 1 2 d S T P . .
C6 C 0.69805(13) 0.08960(4) 0.29359(7) 0.0136(2) Uani 1 1 d . . . . .
C1 C 0.58648(13) 0.10478(4) 0.25433(6) 0.0132(2) Uani 1 1 d . . . . .
C8 C 0.69642(12) 0.02172(4) 0.23532(6) 0.0124(2) Uani 1 1 d . . . . .
H8 H 0.682554 0.036365 0.195338 0.015 Uiso 1 1 calc R U . . .
C2 C 0.57258(13) 0.14867(4) 0.24716(7) 0.0150(2) Uani 1 1 d . . . . .
C9 C 0.75033(13) 0.02220(4) 0.35469(7) 0.0139(2) Uani 1 1 d . . . . .
H9 H 0.772526 0.036705 0.394100 0.017 Uiso 1 1 calc R U . . .
C3 C 0.66451(14) 0.17497(4) 0.28178(7) 0.0178(3) Uani 1 1 d . . . . .
H3 H 0.653156 0.203835 0.277181 0.021 Uiso 1 1 calc R U . . .
C24 C 0.15794(13) 0.04747(4) 0.18065(7) 0.0156(3) Uani 1 1 d . . . . .
H24 H 0.202268 0.070822 0.205097 0.019 Uiso 1 1 calc R U . . .
C5 C 0.78844(14) 0.11706(4) 0.32760(7) 0.0158(3) Uani 1 1 d . . . . .
H5 H 0.860640 0.106070 0.353856 0.019 Uiso 1 1 calc R U . . .
C4 C 0.77311(14) 0.16025(4) 0.32315(7) 0.0169(3) Uani 1 1 d . . . . .
C10 C 0.87376(15) 0.19133(5) 0.35699(8) 0.0217(3) Uani 1 1 d . . . . .
C30 C 0.16626(18) 0.000000 0.30480(9) 0.0147(3) Uani 1 2 d S T P . .
H30 H 0.066840 0.000000 0.299191 0.018 Uiso 1 2 calc R U P . .
C11 C 0.98447(19) 0.16915(5) 0.40060(9) 0.0331(4) Uani 1 1 d . . . . .
H11A H 0.943269 0.153746 0.435425 0.050 Uiso 1 1 calc R U . . .
H11B H 1.033556 0.150162 0.373520 0.050 Uiso 1 1 calc R U . . .
H11C H 1.045934 0.189662 0.420183 0.050 Uiso 1 1 calc R U . . .
C25 C 0.19434(15) 0.05399(5) 0.10764(7) 0.0199(3) Uani 1 1 d . . . . .
H25A H 0.290294 0.048491 0.103278 0.024 Uiso 1 1 calc R U . . .
H25B H 0.142807 0.034616 0.078769 0.024 Uiso 1 1 calc R U . . .
C14 C 0.46516(14) 0.16806(4) 0.20090(7) 0.0156(2) Uani 1 1 d . . . . .
C31 C 0.20737(16) 0.03959(5) 0.34480(7) 0.0219(3) Uani 1 1 d . . . . .
H31A H 0.305543 0.040681 0.351462 0.026 Uiso 1 1 calc R U . . .
H31B H 0.177929 0.064336 0.319758 0.026 Uiso 1 1 calc R U . . .
C15 C 0.48965(14) 0.17225(4) 0.13294(7) 0.0175(3) Uani 1 1 d . . . . .
C26 C 0.16145(16) 0.09909(5) 0.08680(8) 0.0253(3) Uani 1 1 d . . . . .
H26A H 0.182360 0.103100 0.040421 0.030 Uiso 1 1 calc R U . . .
H26B H 0.217540 0.118248 0.113946 0.030 Uiso 1 1 calc R U . . .
C16 C 0.39373(15) 0.19259(4) 0.09081(7) 0.0196(3) Uani 1 1 d . . . . .
H16 H 0.410493 0.195607 0.045779 0.024 Uiso 1 1 calc R U . . .
C32 C 0.14299(16) 0.03952(5) 0.41298(8) 0.0255(3) Uani 1 1 d . . . . .
H32A H 0.174250 0.063938 0.438348 0.031 Uiso 1 1 calc R U . . .
H32B H 0.044997 0.041509 0.406112 0.031 Uiso 1 1 calc R U . . .
C17 C 0.27377(15) 0.20852(5) 0.11403(8) 0.0213(3) Uani 1 1 d . . . . .
C29 C 0.00505(14) 0.05497(5) 0.18722(8) 0.0246(3) Uani 1 1 d . . . . .
H29A H -0.046987 0.035434 0.158874 0.030 Uiso 1 1 calc R U . . .
H29B H -0.018209 0.050408 0.233138 0.030 Uiso 1 1 calc R U . . .
C18 C 0.25113(15) 0.20387(5) 0.18159(8) 0.0235(3) Uani 1 1 d . . . . .
H18 H 0.171285 0.214341 0.197946 0.028 Uiso 1 1 calc R U . . .
C19 C 0.34505(15) 0.18389(5) 0.22550(7) 0.0207(3) Uani 1 1 d . . . . .
C21 C 0.61798(16) 0.15485(5) 0.10579(8) 0.0257(3) Uani 1 1 d . . . . .
H21A H 0.616994 0.159621 0.058410 0.039 Uiso 1 1 calc R U . . .
H21B H 0.623236 0.125239 0.114540 0.039 Uiso 1 1 calc R U . . .
H21C H 0.695395 0.168609 0.127138 0.039 Uiso 1 1 calc R U . . .
C22 C 0.17068(18) 0.23003(6) 0.06704(9) 0.0322(4) Uani 1 1 d . . . . .
H22A H 0.203031 0.257515 0.056240 0.048 Uiso 1 1 calc R U . . .
H22B H 0.085899 0.232461 0.088232 0.048 Uiso 1 1 calc R U . . .
H22C H 0.157630 0.213797 0.026802 0.048 Uiso 1 1 calc R U . . .
C12 C 0.94241(16) 0.21558(5) 0.30201(9) 0.0278(3) Uani 1 1 d . . . . .
H12A H 0.874512 0.229710 0.274129 0.042 Uiso 1 1 calc R U . . .
H12B H 1.004072 0.235876 0.322057 0.042 Uiso 1 1 calc R U . . .
H12C H 0.991694 0.196376 0.275394 0.042 Uiso 1 1 calc R U . . .
C33 C 0.1788(2) 0.000000 0.45297(10) 0.0269(5) Uani 1 2 d S T P . .
H33A H 0.129876 0.000000 0.493764 0.032 Uiso 1 2 calc R U P . .
H33B H 0.275293 0.000001 0.465389 0.032 Uiso 1 2 calc R U P . .
C28 C -0.02939(16) 0.10014(6) 0.16628(10) 0.0335(4) Uani 1 1 d . . . . .
H28A H -0.126266 0.104733 0.168948 0.040 Uiso 1 1 calc R U . . .
H28B H 0.017737 0.119459 0.196963 0.040 Uiso 1 1 calc R U . . .
C20 C 0.31671(18) 0.17885(6) 0.29821(8) 0.0331(4) Uani 1 1 d . . . . .
H20A H 0.234144 0.193295 0.307216 0.050 Uiso 1 1 calc R U . . .
H20B H 0.390609 0.190471 0.325426 0.050 Uiso 1 1 calc R U . . .
H20C H 0.307294 0.149567 0.308357 0.050 Uiso 1 1 calc R U . . .
C27 C 0.01128(17) 0.10912(6) 0.09513(9) 0.0349(4) Uani 1 1 d . . . . .
H27A H -0.005395 0.138477 0.084720 0.042 Uiso 1 1 calc R U . . .
H27B H -0.044381 0.092350 0.063868 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7984(2) 0.22222(6) 0.40067(11) 0.0445(5) Uani 1 1 d . . . . .
H13A H 0.755320 0.207055 0.435161 0.067 Uiso 1 1 calc R U . . .
H13B H 0.861986 0.241972 0.420684 0.067 Uiso 1 1 calc R U . . .
H13C H 0.730800 0.236973 0.373501 0.067 Uiso 1 1 calc R U . . .
C7 C 0.71780(12) 0.04403(4) 0.29693(7) 0.0127(2) Uani 1 1 d . . . . .
C62 C 0.50200(18) 0.07272(8) 0.46525(10) 0.0460(5) Uani 1 1 d . . . . .
H62 H 0.503792 0.047349 0.442300 0.055 Uiso 0.5 1 calc R U P . .
C61 C 0.50330(19) 0.10959(9) 0.43058(9) 0.0478(6) Uani 1 1 d . . . . .
H61 H 0.505383 0.109799 0.384188 0.057 Uiso 1 1 calc R U . . .
F2 F 0.5063(2) 0.04133(7) 0.43400(12) 0.0411(5) Uani 0.5 1 d . . P . .
C60 C 0.5015(2) 0.14586(9) 0.46577(10) 0.0500(6) Uani 1 1 d . . . . .
H60 H 0.502225 0.171328 0.443058 0.060 Uiso 0.5 1 calc R U P . .
F1 F 0.5025(3) 0.17780(8) 0.43440(14) 0.0545(7) Uani 0.5 1 d . . P . .
C52 C 0.500000 0.04410(13) 0.000000 0.0558(9) Uani 1 2 d S T P . .
H52 H 0.499999 0.073300 0.000001 0.067 Uiso 1 2 calc R U P . .
C51 C 0.6012(2) 0.02177(8) 0.03307(11) 0.0558(6) Uani 1 1 d . . . . .
H51 H 0.671462 0.036075 0.056056 0.067 Uiso 0.5 1 calc R U P . .
F5 F 0.6958(3) 0.04181(9) 0.06286(13) 0.0554(7) Uani 0.5 1 d . . P . .
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'
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'
P P 0.1023 0.0942 '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'
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
P1 Pt1 S1 87.180(8) . 6 ?
P1 Pt1 S1 87.180(8) . . ?
S1 Pt1 S1 169.371(17) 6 . ?
P1 Pt1 C8 162.95(3) . 6 ?
S1 Pt1 C8 76.11(3) 6 6 ?
S1 Pt1 C8 109.86(3) . 6 ?
P1 Pt1 C8 162.95(3) . . ?
S1 Pt1 C8 109.86(3) 6 . ?
S1 Pt1 C8 76.11(3) . . ?
C8 Pt1 C8 33.86(6) 6 . ?
C1 S1 Pt1 118.71(4) . . ?
C24 P1 C24 110.46(9) 6 . ?
C24 P1 C30 104.10(5) 6 . ?
C24 P1 C30 104.10(5) . . ?
C24 P1 Pt1 113.25(4) 6 . ?
C24 P1 Pt1 113.25(4) . . ?
C30 P1 Pt1 110.92(6) . . ?
C5 C6 C1 121.10(12) . . ?
C5 C6 C7 121.17(12) . . ?
C1 C6 C7 117.73(12) . . ?
C6 C1 C2 117.87(12) . . ?
C6 C1 S1 126.20(10) . . ?
C2 C1 S1 115.82(10) . . ?
C8 C8 C7 119.81(7) 6 . ?
C8 C8 Pt1 73.07(3) 6 . ?
C7 C8 Pt1 108.11(8) . . ?
C8 C8 H8 120.1 6 . ?
C7 C8 H8 120.1 . . ?
Pt1 C8 H8 88.9 . . ?
C3 C2 C1 119.26(12) . . ?
C3 C2 C14 118.57(12) . . ?
C1 C2 C14 122.12(12) . . ?
C7 C9 C9 120.43(8) . 6 ?
C7 C9 H9 119.8 . . ?
C9 C9 H9 119.8 6 . ?
C2 C3 C4 123.39(13) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C25 C24 C29 109.86(11) . . ?
C25 C24 P1 114.37(10) . . ?
C29 C24 P1 117.36(10) . . ?
C25 C24 H24 104.6 . . ?
C29 C24 H24 104.6 . . ?
P1 C24 H24 104.6 . . ?
C4 C5 C6 121.66(13) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C4 C3 116.62(12) . . ?
C5 C4 C10 123.13(13) . . ?
C3 C4 C10 120.11(12) . . ?
C12 C10 C11 108.27(13) . . ?
C12 C10 C4 107.97(12) . . ?
C11 C10 C4 112.22(12) . . ?
C12 C10 C13 109.38(14) . . ?
C11 C10 C13 108.80(15) . . ?
C4 C10 C13 110.16(13) . . ?
C31 C30 C31 110.31(16) 6 . ?
C31 C30 P1 112.46(9) 6 . ?
C31 C30 P1 112.46(9) . . ?
C31 C30 H30 107.1 6 . ?
C31 C30 H30 107.1 . . ?
P1 C30 H30 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C26 C25 C24 109.27(12) . . ?
C26 C25 H25A 109.8 . . ?
C24 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
C19 C14 C15 120.00(13) . . ?
C19 C14 C2 120.84(12) . . ?
C15 C14 C2 119.07(12) . . ?
C32 C31 C30 110.61(13) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C16 C15 C14 119.08(13) . . ?
C16 C15 C21 120.52(13) . . ?
C14 C15 C21 120.41(12) . . ?
C25 C26 C27 111.03(13) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C17 C16 C15 121.97(13) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C33 C32 C31 111.93(14) . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C16 C17 C18 118.05(13) . . ?
C16 C17 C22 120.87(14) . . ?
C18 C17 C22 121.08(14) . . ?
C28 C29 C24 109.04(12) . . ?
C28 C29 H29A 109.9 . . ?
C24 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
C24 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C17 C18 C19 121.72(13) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C14 119.17(13) . . ?
C18 C19 C20 120.44(13) . . ?
C14 C19 C20 120.37(13) . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C32 C33 C32 111.48(17) . 6 ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 6 . ?
C32 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 6 . ?
H33A C33 H33B 108.0 . . ?
C27 C28 C29 111.46(15) . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C27 C26 111.45(13) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C7 C8 119.50(12) . . ?
C9 C7 C6 124.38(12) . . ?
C8 C7 C6 116.09(12) . . ?
C61 C62 C62 120.61(12) . 2_656 ?
C61 C62 H62 119.7 . . ?
C62 C62 H62 119.7 2_656 . ?
C60 C61 C62 117.98(18) . . ?
C60 C61 H61 121.0 . . ?
C62 C61 H61 121.0 . . ?
C61 C60 C60 121.41(13) . 2_656 ?
C61 C60 H60 119.3 . . ?
C60 C60 H60 119.3 2_656 . ?
C51 C52 C51 117.3(4) . 2_655 ?
C51 C52 H52 121.4 . . ?
C51 C52 H52 121.4 2_655 . ?
C52 C51 C51 121.36(19) . 6 ?
C52 C51 H51 119.3 . . ?
C51 C51 H51 119.3 6 . ?
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 P1 2.2955(4) . ?
Pt1 S1 2.3719(3) 6 ?
Pt1 S1 2.3719(3) . ?
Pt1 C8 2.3758(12) 6 ?
Pt1 C8 2.3758(12) . ?
S1 C1 1.7730(13) . ?
P1 C24 1.8404(14) 6 ?
P1 C24 1.8405(14) . ?
P1 C30 1.8452(19) . ?
C6 C5 1.3990(18) . ?
C6 C1 1.4027(18) . ?
C6 C7 1.4653(18) . ?
C1 C2 1.4109(18) . ?
C8 C8 1.384(3) 6 ?
C8 C7 1.4291(18) . ?
C8 H8 0.9300 . ?
C2 C3 1.3912(19) . ?
C2 C14 1.5014(18) . ?
C9 C7 1.3722(18) . ?
C9 C9 1.414(3) 6 ?
C9 H9 0.9300 . ?
C3 C4 1.398(2) . ?
C3 H3 0.9300 . ?
C24 C25 1.5374(19) . ?
C24 C29 1.5378(18) . ?
C24 H24 0.9800 . ?
C5 C4 1.3860(19) . ?
C5 H5 0.9300 . ?
C4 C10 1.5329(19) . ?
C10 C12 1.531(2) . ?
C10 C11 1.533(2) . ?
C10 C13 1.534(2) . ?
C30 C31 1.5363(17) 6 ?
C30 C31 1.5363(18) . ?
C30 H30 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C25 C26 1.526(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C14 C19 1.3998(19) . ?
C14 C15 1.4006(19) . ?
C31 C32 1.535(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C15 C16 1.392(2) . ?
C15 C21 1.5082(19) . ?
C26 C27 1.532(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C16 C17 1.389(2) . ?
C16 H16 0.9300 . ?
C32 C33 1.523(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C17 C18 1.390(2) . ?
C17 C22 1.511(2) . ?
C29 C28 1.531(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C18 C19 1.395(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.505(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C28 C27 1.527(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C62 C61 1.365(3) . ?
C62 C62 1.394(4) 2_656 ?
C62 H62 0.9300 . ?
C61 C60 1.353(3) . ?
C61 H61 0.9300 . ?
C60 C60 1.372(4) 2_656 ?
C60 H60 0.9300 . ?
C52 C51 1.366(3) . ?
C52 C51 1.366(3) 2_655 ?
C52 H52 0.9300 . ?
C51 C51 1.387(5) 6 ?
C51 H51 0.9300 . ?
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
C5 C6 C1 C2 3.50(19) . . . . ?
C7 C6 C1 C2 -175.60(12) . . . . ?
C5 C6 C1 S1 -172.49(10) . . . . ?
C7 C6 C1 S1 8.40(18) . . . . ?
Pt1 S1 C1 C6 -3.47(14) . . . . ?
Pt1 S1 C1 C2 -179.54(8) . . . . ?
C6 C1 C2 C3 -3.47(19) . . . . ?
S1 C1 C2 C3 172.94(10) . . . . ?
C6 C1 C2 C14 173.78(12) . . . . ?
S1 C1 C2 C14 -9.81(17) . . . . ?
C1 C2 C3 C4 1.1(2) . . . . ?
C14 C2 C3 C4 -176.26(13) . . . . ?
C24 P1 C24 C25 -66.88(13) 6 . . . ?
C30 P1 C24 C25 -178.09(10) . . . . ?
Pt1 P1 C24 C25 61.35(11) . . . . ?
C24 P1 C24 C29 63.98(14) 6 . . . ?
C30 P1 C24 C29 -47.22(13) . . . . ?
Pt1 P1 C24 C29 -167.79(10) . . . . ?
C1 C6 C5 C4 -1.1(2) . . . . ?
C7 C6 C5 C4 178.00(13) . . . . ?
C6 C5 C4 C3 -1.4(2) . . . . ?
C6 C5 C4 C10 -177.03(13) . . . . ?
C2 C3 C4 C5 1.4(2) . . . . ?
C2 C3 C4 C10 177.16(13) . . . . ?
C5 C4 C10 C12 114.27(15) . . . . ?
C3 C4 C10 C12 -61.24(17) . . . . ?
C5 C4 C10 C11 -5.0(2) . . . . ?
C3 C4 C10 C11 179.52(14) . . . . ?
C5 C4 C10 C13 -126.35(17) . . . . ?
C3 C4 C10 C13 58.14(19) . . . . ?
C24 P1 C30 C31 59.49(13) 6 . . 6 ?
C24 P1 C30 C31 175.25(11) . . . 6 ?
Pt1 P1 C30 C31 -62.63(11) . . . 6 ?
C24 P1 C30 C31 -175.25(11) 6 . . . ?
C24 P1 C30 C31 -59.49(13) . . . . ?
Pt1 P1 C30 C31 62.63(11) . . . . ?
C29 C24 C25 C26 61.05(15) . . . . ?
P1 C24 C25 C26 -164.52(10) . . . . ?
C3 C2 C14 C19 -82.61(17) . . . . ?
C1 C2 C14 C19 100.12(16) . . . . ?
C3 C2 C14 C15 93.94(16) . . . . ?
C1 C2 C14 C15 -83.33(17) . . . . ?
C31 C30 C31 C32 -57.1(2) 6 . . . ?
P1 C30 C31 C32 176.46(11) . . . . ?
C19 C14 C15 C16 0.6(2) . . . . ?
C2 C14 C15 C16 -176.03(13) . . . . ?
C19 C14 C15 C21 -179.27(14) . . . . ?
C2 C14 C15 C21 4.2(2) . . . . ?
C24 C25 C26 C27 -57.79(17) . . . . ?
C14 C15 C16 C17 -0.6(2) . . . . ?
C21 C15 C16 C17 179.19(14) . . . . ?
C30 C31 C32 C33 55.76(18) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C15 C16 C17 C22 -179.32(15) . . . . ?
C25 C24 C29 C28 -60.46(17) . . . . ?
P1 C24 C29 C28 166.63(12) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C22 C17 C18 C19 179.68(15) . . . . ?
C17 C18 C19 C14 -0.1(2) . . . . ?
C17 C18 C19 C20 -179.19(16) . . . . ?
C15 C14 C19 C18 -0.2(2) . . . . ?
C2 C14 C19 C18 176.32(14) . . . . ?
C15 C14 C19 C20 178.90(15) . . . . ?
C2 C14 C19 C20 -4.6(2) . . . . ?
C31 C32 C33 C32 -54.0(2) . . . 6 ?
C24 C29 C28 C27 57.15(19) . . . . ?
C29 C28 C27 C26 -54.6(2) . . . . ?
C25 C26 C27 C28 54.9(2) . . . . ?
C9 C9 C7 C8 -5.91(14) 6 . . . ?
C9 C9 C7 C6 171.84(9) 6 . . . ?
C8 C8 C7 C9 5.88(14) 6 . . . ?
Pt1 C8 C7 C9 86.34(12) . . . . ?
C8 C8 C7 C6 -172.05(8) 6 . . . ?
Pt1 C8 C7 C6 -91.59(11) . . . . ?
C5 C6 C7 C9 44.98(19) . . . . ?
C1 C6 C7 C9 -135.91(13) . . . . ?
C5 C6 C7 C8 -137.20(13) . . . . ?
C1 C6 C7 C8 41.91(17) . . . . ?
C62 C62 C61 C60 0.4(3) 2_656 . . . ?
C62 C61 C60 C60 0.1(4) . . . 2_656 ?
C51 C52 C51 C51 -0.003(0) 2_655 . . 6 ?
