#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:25:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180138 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/35/7103518.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_7103518
loop_
_publ_author_name
'Hesp, Kevin D'
'McDonald, Robert'
'Ferguson, Michael J'
'Schatte, Gabriele'
'Stradiotto, Mark'
_publ_section_title
;
 (kappa(2)-P,S)Pt(benzyl) complexes derived from
 1/3-P(i)Pr(2)-2-S(t)Bu-indene: facile synthesis of carbanion- and
 borate-containing zwitterions.
;
_journal_issue                   43
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5645
_journal_page_last               5647
_journal_paper_doi               10.1039/b813421a
_journal_year                    2008
_chemical_formula_moiety         'C26 H36 P Pt S, C24 B F20'
_chemical_formula_sum            'C50 H36 B F20 P Pt S'
_chemical_formula_weight         1285.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.9280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6907(18)
_cell_length_b                   17.3368(18)
_cell_length_c                   17.7636(18)
_cell_measurement_reflns_used    6055
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.29
_cell_volume                     4813.6(9)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39940
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.106
_exptl_absorpt_correction_T_max  0.6883
_exptl_absorpt_correction_T_min  0.4272
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.882
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0517P)²+3.6180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                9086
_reflns_number_total             11034
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b813421a.txt
_cod_data_source_block           dal0802
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7103518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.311817(9) 0.138183(8) 0.135771(9) 0.02606(6) Uani 1 1 d . . .
S S 0.16626(6) 0.16381(6) 0.09301(6) 0.0302(2) Uani 1 1 d . . .
P P 0.27130(6) 0.04118(5) 0.04430(6) 0.02478(19) Uani 1 1 d . . .
C1 C 0.0182(2) 0.0946(2) -0.0518(3) 0.0354(9) Uani 1 1 d . . .
H1A H -0.0054 0.1407 -0.0883 0.042 Uiso 1 1 calc R . .
H1B H -0.0120 0.0869 -0.0175 0.042 Uiso 1 1 calc R . .
C2 C 0.1133(2) 0.1017(2) 0.0040(2) 0.0277(7) Uani 1 1 d . . .
C3 C 0.1563(2) 0.0454(2) -0.0121(2) 0.0258(7) Uani 1 1 d . . .
C3A C 0.0943(2) -0.0058(2) -0.0793(2) 0.0288(8) Uani 1 1 d . . .
C4 C 0.1056(3) -0.0729(2) -0.1148(3) 0.0365(9) Uani 1 1 d . . .
H4 H 0.1613 -0.0934 -0.0969 0.044 Uiso 1 1 calc R . .
C5 C 0.0341(3) -0.1098(3) -0.1770(3) 0.0430(10) Uani 1 1 d . . .
H5 H 0.0405 -0.1560 -0.2022 0.052 Uiso 1 1 calc R . .
C6 C -0.0468(3) -0.0797(3) -0.2027(3) 0.0436(10) Uani 1 1 d . . .
H6 H -0.0952 -0.1058 -0.2452 0.052 Uiso 1 1 calc R . .
C7 C -0.0584(3) -0.0125(3) -0.1676(3) 0.0415(10) Uani 1 1 d . . .
H7 H -0.1140 0.0084 -0.1869 0.050 Uiso 1 1 calc R . .
C7A C 0.0116(2) 0.0237(2) -0.1044(3) 0.0323(8) Uani 1 1 d . . .
C10 C 0.4429(3) 0.1280(2) 0.1889(3) 0.0368(9) Uani 1 1 d . . .
H10A H 0.4689 0.0874 0.2328 0.044 Uiso 1 1 calc R . .
H10B H 0.4663 0.1286 0.1481 0.044 Uiso 1 1 calc R . .
C11 C 0.4338(2) 0.2032(2) 0.2204(2) 0.0334(8) Uani 1 1 d . . .
C12 C 0.4015(3) 0.2056(3) 0.2791(3) 0.0399(10) Uani 1 1 d . . .
H12 H 0.4308 0.1683 0.3271 0.048 Uiso 1 1 calc R . .
C13 C 0.3858(3) 0.2767(3) 0.3065(3) 0.0448(11) Uani 1 1 d . . .
H13 H 0.3669 0.2780 0.3486 0.054 Uiso 1 1 calc R . .
C14 C 0.3973(3) 0.3445(2) 0.2734(3) 0.0417(10) Uani 1 1 d . . .
H14 H 0.3867 0.3924 0.2925 0.050 Uiso 1 1 calc R . .
C15 C 0.4246(3) 0.3427(3) 0.2118(3) 0.0424(10) Uani 1 1 d . . .
H15 H 0.4310 0.3896 0.1877 0.051 Uiso 1 1 calc R . .
C16 C 0.4425(3) 0.2737(3) 0.1853(3) 0.0389(9) Uani 1 1 d . . .
H16 H 0.4608 0.2734 0.1429 0.047 Uiso 1 1 calc R . .
C20 C 0.1322(3) 0.2640(2) 0.0507(3) 0.0392(9) Uani 1 1 d . . .
C21 C 0.0413(3) 0.2751(3) 0.0358(4) 0.0588(14) Uani 1 1 d . . .
H21A H 0.0216 0.3270 0.0133 0.071 Uiso 1 1 calc R . .
H21B H 0.0395 0.2687 0.0898 0.071 Uiso 1 1 calc R . .
H21C H 0.0040 0.2367 -0.0053 0.071 Uiso 1 1 calc R . .
C22 C 0.1422(4) 0.2768(3) -0.0284(4) 0.0603(14) Uani 1 1 d . . .
H22A H 0.1236 0.3292 -0.0498 0.072 Uiso 1 1 calc R . .
H22B H 0.1070 0.2393 -0.0721 0.072 Uiso 1 1 calc R . .
H22C H 0.2023 0.2702 -0.0144 0.072 Uiso 1 1 calc R . .
C23 C 0.1924(3) 0.3148(3) 0.1246(4) 0.0568(14) Uani 1 1 d . . .
H23A H 0.1796 0.3692 0.1087 0.068 Uiso 1 1 calc R . .
H23B H 0.2517 0.3038 0.1380 0.068 Uiso 1 1 calc R . .
H23C H 0.1846 0.3040 0.1747 0.068 Uiso 1 1 calc R . .
C24 C 0.2999(2) 0.0466(2) -0.0429(2) 0.0320(8) Uani 1 1 d . . .
H24 H 0.2670 0.0052 -0.0847 0.038 Uiso 1 1 calc R . .
C25 C 0.3941(3) 0.0325(3) -0.0152(3) 0.0436(10) Uani 1 1 d . . .
H25A H 0.4042 0.0359 -0.0648 0.052 Uiso 1 1 calc R . .
H25B H 0.4102 -0.0189 0.0103 0.052 Uiso 1 1 calc R . .
H25C H 0.4286 0.0715 0.0269 0.052 Uiso 1 1 calc R . .
C26 C 0.2699(3) 0.1237(3) -0.0892(3) 0.0475(11) Uani 1 1 d . . .
H26A H 0.2846 0.1263 -0.1359 0.057 Uiso 1 1 calc R . .
H26B H 0.2982 0.1660 -0.0491 0.057 Uiso 1 1 calc R . .
H26C H 0.2078 0.1282 -0.1122 0.057 Uiso 1 1 calc R . .
C27 C 0.2972(2) -0.0569(2) 0.0898(3) 0.0306(8) Uani 1 1 d . . .
H27 H 0.2916 -0.0929 0.0434 0.037 Uiso 1 1 calc R . .
C28 C 0.3882(3) -0.0638(2) 0.1623(3) 0.0390(9) Uani 1 1 d . . .
H28A H 0.3987 -0.1170 0.1835 0.047 Uiso 1 1 calc R . .
H28B H 0.3956 -0.0287 0.2085 0.047 Uiso 1 1 calc R . .
H28C H 0.4289 -0.0501 0.1414 0.047 Uiso 1 1 calc R . .
C29 C 0.2340(3) -0.0830(3) 0.1209(3) 0.0507(12) Uani 1 1 d . . .
H29A H 0.2494 -0.1348 0.1454 0.061 Uiso 1 1 calc R . .
H29B H 0.1761 -0.0838 0.0728 0.061 Uiso 1 1 calc R . .
H29C H 0.2360 -0.0470 0.1643 0.061 Uiso 1 1 calc R . .
F32 F 0.83541(15) 0.26921(13) -0.02134(15) 0.0383(5) Uani 1 1 d . . .
F33 F 0.86102(17) 0.24169(15) -0.15595(17) 0.0485(6) Uani 1 1 d . . .
F34 F 0.80107(19) 0.34165(18) -0.28939(17) 0.0540(7) Uani 1 1 d . . .
F35 F 0.71139(19) 0.46840(17) -0.28687(17) 0.0545(7) Uani 1 1 d . . .
F36 F 0.68732(17) 0.49918(15) -0.15487(16) 0.0471(6) Uani 1 1 d . . .
F42 F 0.74851(16) 0.39769(14) 0.16792(15) 0.0399(5) Uani 1 1 d . . .
F43 F 0.66146(18) 0.30008(16) 0.21555(17) 0.0502(7) Uani 1 1 d . . .
F44 F 0.57515(18) 0.17955(16) 0.11371(19) 0.0525(7) Uani 1 1 d . . .
F45 F 0.57180(17) 0.16204(15) -0.03896(18) 0.0484(7) Uani 1 1 d . . .
F46 F 0.65468(16) 0.25833(14) -0.08987(15) 0.0424(6) Uani 1 1 d . . .
F52 F 0.87835(15) 0.30447(14) 0.16688(16) 0.0436(6) Uani 1 1 d . . .
F53 F 1.04249(17) 0.33254(18) 0.26442(19) 0.0584(8) Uani 1 1 d . . .
F54 F 1.12073(16) 0.45385(18) 0.2315(2) 0.0601(8) Uani 1 1 d . . .
F55 F 1.02745(17) 0.54811(16) 0.0971(2) 0.0586(8) Uani 1 1 d . . .
F56 F 0.86111(16) 0.52305(13) -0.00041(16) 0.0429(6) Uani 1 1 d . . .
F62 F 0.80084(16) 0.55115(16) 0.11770(18) 0.0507(7) Uani 1 1 d . . .
F63 F 0.6933(2) 0.66101(17) 0.1045(2) 0.0714(10) Uani 1 1 d . . .
F64 F 0.5240(2) 0.6502(2) -0.0097(2) 0.0760(11) Uani 1 1 d . . .
F65 F 0.46729(17) 0.5254(2) -0.11540(19) 0.0683(9) Uani 1 1 d . . .
F66 F 0.57573(16) 0.41576(16) -0.10736(16) 0.0484(6) Uani 1 1 d . . .
C31 C 0.7589(2) 0.3848(2) -0.0804(2) 0.0298(8) Uani 1 1 d . . .
C32 C 0.8034(2) 0.3203(2) -0.0864(2) 0.0305(8) Uani 1 1 d . . .
C33 C 0.8179(3) 0.3051(2) -0.1544(3) 0.0357(9) Uani 1 1 d . . .
C34 C 0.7874(3) 0.3550(3) -0.2222(3) 0.0398(10) Uani 1 1 d . . .
C35 C 0.7426(3) 0.4185(3) -0.2204(3) 0.0408(10) Uani 1 1 d . . .
C36 C 0.7292(3) 0.4325(2) -0.1507(3) 0.0360(9) Uani 1 1 d . . .
C41 C 0.7095(2) 0.3325(2) 0.0378(2) 0.0273(7) Uani 1 1 d . . .
C42 C 0.7066(2) 0.3390(2) 0.1145(2) 0.0298(8) Uani 1 1 d . . .
C43 C 0.6627(3) 0.2898(2) 0.1408(3) 0.0339(8) Uani 1 1 d . . .
C44 C 0.6183(3) 0.2295(2) 0.0894(3) 0.0361(9) Uani 1 1 d . . .
C45 C 0.6175(2) 0.2200(2) 0.0126(3) 0.0334(8) Uani 1 1 d . . .
C46 C 0.6622(2) 0.2713(2) -0.0118(2) 0.0309(8) Uani 1 1 d . . .
C51 C 0.8589(2) 0.4140(2) 0.0785(2) 0.0281(7) Uani 1 1 d . . .
C52 C 0.9103(3) 0.3674(2) 0.1466(3) 0.0326(8) Uani 1 1 d . . .
C53 C 0.9967(3) 0.3804(3) 0.1990(3) 0.0388(9) Uani 1 1 d . . .
C54 C 1.0364(3) 0.4412(3) 0.1821(3) 0.0416(10) Uani 1 1 d . . .
C55 C 0.9897(3) 0.4883(2) 0.1147(3) 0.0398(10) Uani 1 1 d . . .
C56 C 0.9034(3) 0.4738(2) 0.0651(3) 0.0342(9) Uani 1 1 d . . .
C61 C 0.6953(3) 0.4772(2) 0.0043(2) 0.0311(8) Uani 1 1 d . . .
C62 C 0.7198(3) 0.5413(2) 0.0566(3) 0.0369(9) Uani 1 1 d . . .
C63 C 0.6639(3) 0.5998(3) 0.0519(3) 0.0465(11) Uani 1 1 d . . .
C64 C 0.5794(3) 0.5943(3) -0.0051(3) 0.0511(13) Uani 1 1 d . . .
C65 C 0.5507(3) 0.5319(3) -0.0584(3) 0.0487(12) Uani 1 1 d . . .
C66 C 0.6083(3) 0.4755(3) -0.0522(3) 0.0373(9) Uani 1 1 d . . .
B B 0.7562(3) 0.4015(2) 0.0102(3) 0.0283(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 '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
C10 Pt P 100.35(12) . . ?
C10 Pt C11 38.91(15) . . ?
P Pt C11 138.13(10) . . ?
C10 Pt S 170.75(12) . . ?
P Pt S 88.70(3) . . ?
C11 Pt S 132.50(10) . . ?
C10 Pt C12 62.90(15) . . ?
P Pt C12 155.88(10) . . ?
C11 Pt C12 33.12(14) . . ?
S Pt C12 107.92(10) . . ?
C2 S C20 105.60(19) . . ?
C2 S Pt 102.35(12) . . ?
C20 S Pt 113.60(14) . . ?
C3 P C24 102.36(17) . . ?
C3 P C27 105.40(17) . . ?
C24 P C27 107.77(18) . . ?
C3 P Pt 105.70(12) . . ?
C24 P Pt 117.15(13) . . ?
C27 P Pt 116.77(13) . . ?
C2 C1 C7A 102.2(3) . . ?
C3 C2 C1 111.7(3) . . ?
C3 C2 S 120.9(3) . . ?
C1 C2 S 126.7(3) . . ?
C2 C3 C3A 109.1(3) . . ?
C2 C3 P 121.0(3) . . ?
C3A C3 P 129.9(3) . . ?
C4 C3A C7A 120.8(4) . . ?
C4 C3A C3 131.5(3) . . ?
C7A C3A C3 107.7(3) . . ?
C3A C4 C5 118.6(4) . . ?
C6 C5 C4 120.4(4) . . ?
C7 C6 C5 121.2(4) . . ?
C7A C7 C6 119.1(4) . . ?
C7 C7A C3A 119.8(4) . . ?
C7 C7A C1 130.8(4) . . ?
C3A C7A C1 109.3(3) . . ?
C11 C10 Pt 78.3(2) . . ?
C12 C11 C16 117.8(4) . . ?
C12 C11 C10 117.9(4) . . ?
C16 C11 C10 123.5(4) . . ?
C12 C11 Pt 85.1(3) . . ?
C16 C11 Pt 113.8(3) . . ?
C10 C11 Pt 62.8(2) . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 Pt 128.0(3) . . ?
C11 C12 Pt 61.8(2) . . ?
C14 C13 C12 120.7(4) . . ?
C13 C14 C15 119.8(4) . . ?
C16 C15 C14 120.6(4) . . ?
C15 C16 C11 120.9(4) . . ?
C22 C20 C21 113.3(4) . . ?
C22 C20 C23 112.2(4) . . ?
C21 C20 C23 109.5(4) . . ?
C22 C20 S 110.6(3) . . ?
C21 C20 S 107.6(3) . . ?
C23 C20 S 103.1(3) . . ?
C25 C24 C26 111.5(4) . . ?
C25 C24 P 114.2(3) . . ?
C26 C24 P 109.5(3) . . ?
C28 C27 C29 109.5(3) . . ?
C28 C27 P 112.9(3) . . ?
C29 C27 P 110.8(3) . . ?
C36 C31 C32 113.5(4) . . ?
C36 C31 B 127.0(4) . . ?
C32 C31 B 119.1(3) . . ?
F32 C32 C33 116.8(3) . . ?
F32 C32 C31 118.9(3) . . ?
C33 C32 C31 124.3(4) . . ?
F33 C33 C32 121.1(4) . . ?
F33 C33 C34 119.3(4) . . ?
C32 C33 C34 119.6(4) . . ?
F34 C34 C35 120.5(4) . . ?
F34 C34 C33 120.7(4) . . ?
C35 C34 C33 118.7(4) . . ?
F35 C35 C34 119.8(4) . . ?
F35 C35 C36 119.7(4) . . ?
C34 C35 C36 120.4(4) . . ?
F36 C36 C31 121.8(4) . . ?
F36 C36 C35 114.8(4) . . ?
C31 C36 C35 123.4(4) . . ?
C46 C41 C42 113.4(3) . . ?
C46 C41 B 127.2(3) . . ?
C42 C41 B 118.9(3) . . ?
F42 C42 C43 116.1(3) . . ?
F42 C42 C41 119.2(3) . . ?
C43 C42 C41 124.6(4) . . ?
F43 C43 C44 119.3(4) . . ?
F43 C43 C42 121.6(4) . . ?
C44 C43 C42 119.1(4) . . ?
F44 C44 C43 120.7(4) . . ?
F44 C44 C45 119.8(4) . . ?
C43 C44 C45 119.5(4) . . ?
F45 C45 C44 119.4(4) . . ?
F45 C45 C46 121.0(4) . . ?
C44 C45 C46 119.5(4) . . ?
F46 C46 C41 121.5(3) . . ?
F46 C46 C45 114.7(3) . . ?
C41 C46 C45 123.8(4) . . ?
C52 C51 C56 113.1(3) . . ?
C52 C51 B 127.5(3) . . ?
C56 C51 B 119.2(3) . . ?
F52 C52 C51 121.2(3) . . ?
F52 C52 C53 114.8(4) . . ?
C51 C52 C53 123.9(4) . . ?
F53 C53 C54 119.9(4) . . ?
F53 C53 C52 120.4(4) . . ?
C54 C53 C52 119.6(4) . . ?
F54 C54 C55 120.3(4) . . ?
F54 C54 C53 120.4(4) . . ?
C55 C54 C53 119.3(4) . . ?
F55 C55 C54 120.2(4) . . ?
F55 C55 C56 120.8(4) . . ?
C54 C55 C56 119.0(4) . . ?
F56 C56 C55 115.8(4) . . ?
F56 C56 C51 119.3(3) . . ?
C55 C56 C51 124.9(4) . . ?
C62 C61 C66 113.3(4) . . ?
C62 C61 B 126.8(4) . . ?
C66 C61 B 119.5(3) . . ?
F62 C62 C61 121.8(4) . . ?
F62 C62 C63 114.5(4) . . ?
C61 C62 C63 123.7(4) . . ?
F63 C63 C64 120.3(4) . . ?
F63 C63 C62 120.0(4) . . ?
C64 C63 C62 119.7(4) . . ?
F64 C64 C63 120.4(5) . . ?
F64 C64 C65 120.1(5) . . ?
C63 C64 C65 119.5(4) . . ?
F65 C65 C64 120.4(4) . . ?
F65 C65 C66 120.6(5) . . ?
C64 C65 C66 119.0(4) . . ?
F66 C66 C65 115.9(4) . . ?
F66 C66 C61 119.4(4) . . ?
C65 C66 C61 124.7(4) . . ?
C41 B C31 114.0(3) . . ?
C41 B C51 114.0(3) . . ?
C31 B C51 102.2(3) . . ?
C41 B C61 101.0(3) . . ?
C31 B C61 112.8(3) . . ?
C51 B C61 113.4(3) . . ?
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
Pt C10 2.061(4) . ?
Pt P 2.2116(10) . ?
Pt C11 2.269(4) . ?
Pt S 2.3608(10) . ?
Pt C12 2.566(4) . ?
S C2 1.775(4) . ?
S C20 1.877(4) . ?
P C3 1.800(4) . ?
P C24 1.844(4) . ?
P C27 1.846(4) . ?
C1 C2 1.505(5) . ?
C1 C7A 1.515(6) . ?
C2 C3 1.347(5) . ?
C3 C3A 1.480(5) . ?
C3A C4 1.382(6) . ?
C3A C7A 1.411(5) . ?
C4 C5 1.387(6) . ?
C5 C6 1.384(6) . ?
C6 C7 1.381(7) . ?
C7 C7A 1.373(6) . ?
C10 C11 1.456(6) . ?
C11 C12 1.407(6) . ?
C11 C16 1.411(6) . ?
C12 C13 1.400(6) . ?
C13 C14 1.371(6) . ?
C14 C15 1.388(6) . ?
C15 C16 1.375(6) . ?
C20 C22 1.512(7) . ?
C20 C21 1.515(6) . ?
C20 C23 1.524(6) . ?
C24 C25 1.519(6) . ?
C24 C26 1.528(6) . ?
C27 C28 1.524(5) . ?
C27 C29 1.529(6) . ?
F32 C32 1.352(4) . ?
F33 C33 1.346(5) . ?
F34 C34 1.344(5) . ?
F35 C35 1.356(5) . ?
F36 C36 1.356(5) . ?
F42 C42 1.351(4) . ?
F43 C43 1.349(5) . ?
F44 C44 1.352(4) . ?
F45 C45 1.344(5) . ?
F46 C46 1.348(4) . ?
F52 C52 1.353(4) . ?
F53 C53 1.348(5) . ?
F54 C54 1.348(5) . ?
F55 C55 1.348(5) . ?
F56 C56 1.352(5) . ?
F62 C62 1.343(5) . ?
F63 C63 1.347(6) . ?
F64 C64 1.353(5) . ?
F65 C65 1.348(5) . ?
F66 C66 1.356(5) . ?
C31 C36 1.380(6) . ?
C31 C32 1.401(6) . ?
C31 B 1.659(6) . ?
C32 C33 1.372(5) . ?
C33 C34 1.373(6) . ?
C34 C35 1.366(7) . ?
C35 C36 1.386(6) . ?
C41 C46 1.383(5) . ?
C41 C42 1.392(5) . ?
C41 B 1.652(6) . ?
C42 C43 1.375(5) . ?
C43 C44 1.368(6) . ?
C44 C45 1.369(6) . ?
C45 C46 1.388(5) . ?
C51 C52 1.383(5) . ?
C51 C56 1.388(5) . ?
C51 B 1.660(6) . ?
C52 C53 1.386(6) . ?
C53 C54 1.373(6) . ?
C54 C55 1.363(6) . ?
C55 C56 1.382(6) . ?
C61 C62 1.381(6) . ?
C61 C66 1.389(6) . ?
C61 B 1.670(6) . ?
C62 C63 1.393(6) . ?
C63 C64 1.360(7) . ?
C64 C65 1.369(8) . ?
C65 C66 1.378(6) . ?
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
C10 Pt S C2 -177.1(8) . . . . ?
P Pt S C2 -8.71(13) . . . . ?
C11 Pt S C2 162.94(19) . . . . ?
C12 Pt S C2 -170.91(16) . . . . ?
C10 Pt S C20 69.5(8) . . . . ?
P Pt S C20 -122.05(16) . . . . ?
C11 Pt S C20 49.6(2) . . . . ?
C12 Pt S C20 75.76(19) . . . . ?
C10 Pt P C3 -177.10(18) . . . . ?
C11 Pt P C3 -166.00(19) . . . . ?
S Pt P C3 4.78(12) . . . . ?
C12 Pt P C3 139.4(3) . . . . ?
C10 Pt P C24 -63.9(2) . . . . ?
C11 Pt P C24 -52.8(2) . . . . ?
S Pt P C24 117.99(15) . . . . ?
C12 Pt P C24 -107.4(3) . . . . ?
C10 Pt P C27 66.11(19) . . . . ?
C11 Pt P C27 77.2(2) . . . . ?
S Pt P C27 -112.01(14) . . . . ?
C12 Pt P C27 22.6(3) . . . . ?
C7A C1 C2 C3 0.1(4) . . . . ?
C7A C1 C2 S -169.8(3) . . . . ?
C20 S C2 C3 132.1(3) . . . . ?
Pt S C2 C3 13.0(3) . . . . ?
C20 S C2 C1 -58.8(4) . . . . ?
Pt S C2 C1 -178.0(3) . . . . ?
C1 C2 C3 C3A -1.0(4) . . . . ?
S C2 C3 C3A 169.6(3) . . . . ?
C1 C2 C3 P 178.7(3) . . . . ?
S C2 C3 P -10.7(4) . . . . ?
C24 P C3 C2 -121.3(3) . . . . ?
C27 P C3 C2 126.1(3) . . . . ?
Pt P C3 C2 1.8(3) . . . . ?
C24 P C3 C3A 58.3(4) . . . . ?
C27 P C3 C3A -54.3(4) . . . . ?
Pt P C3 C3A -178.5(3) . . . . ?
C2 C3 C3A C4 -176.4(4) . . . . ?
P C3 C3A C4 3.9(6) . . . . ?
C2 C3 C3A C7A 1.5(4) . . . . ?
P C3 C3A C7A -178.2(3) . . . . ?
C7A C3A C4 C5 1.3(6) . . . . ?
C3 C3A C4 C5 179.0(4) . . . . ?
C3A C4 C5 C6 -0.1(7) . . . . ?
C4 C5 C6 C7 0.3(7) . . . . ?
C5 C6 C7 C7A -1.9(7) . . . . ?
C6 C7 C7A C3A 3.1(6) . . . . ?
C6 C7 C7A C1 -176.4(4) . . . . ?
C4 C3A C7A C7 -2.9(6) . . . . ?
C3 C3A C7A C7 178.9(4) . . . . ?
C4 C3A C7A C1 176.7(4) . . . . ?
C3 C3A C7A C1 -1.4(4) . . . . ?
C2 C1 C7A C7 -179.6(4) . . . . ?
C2 C1 C7A C3A 0.9(4) . . . . ?
P Pt C10 C11 168.2(2) . . . . ?
S Pt C10 C11 -23.6(10) . . . . ?
C12 Pt C10 C11 -30.2(2) . . . . ?
Pt C10 C11 C12 67.6(3) . . . . ?
Pt C10 C11 C16 -101.8(4) . . . . ?
C10 Pt C11 C12 -124.9(4) . . . . ?
P Pt C11 C12 -142.4(2) . . . . ?
S Pt C11 C12 50.1(3) . . . . ?
C10 Pt C11 C16 116.9(4) . . . . ?
P Pt C11 C16 99.3(3) . . . . ?
S Pt C11 C16 -68.1(3) . . . . ?
C12 Pt C11 C16 -118.3(4) . . . . ?
P Pt C11 C10 -17.6(3) . . . . ?
S Pt C11 C10 175.0(2) . . . . ?
C12 Pt C11 C10 124.9(4) . . . . ?
C16 C11 C12 C13 -5.3(6) . . . . ?
C10 C11 C12 C13 -175.4(4) . . . . ?
Pt C11 C12 C13 -119.7(4) . . . . ?
C16 C11 C12 Pt 114.4(4) . . . . ?
C10 C11 C12 Pt -55.6(3) . . . . ?
C10 Pt C12 C13 143.0(4) . . . . ?
P Pt C12 C13 -167.5(3) . . . . ?
C11 Pt C12 C13 107.6(5) . . . . ?
S Pt C12 C13 -35.9(4) . . . . ?
C10 Pt C12 C11 35.4(3) . . . . ?
P Pt C12 C11 84.9(3) . . . . ?
S Pt C12 C11 -143.5(2) . . . . ?
C11 C12 C13 C14 3.4(7) . . . . ?
Pt C12 C13 C14 -72.6(6) . . . . ?
C12 C13 C14 C15 0.2(7) . . . . ?
C13 C14 C15 C16 -1.8(7) . . . . ?
C14 C15 C16 C11 -0.3(7) . . . . ?
C12 C11 C16 C15 3.8(6) . . . . ?
C10 C11 C16 C15 173.3(4) . . . . ?
Pt C11 C16 C15 101.2(4) . . . . ?
C2 S C20 C22 -49.1(4) . . . . ?
Pt S C20 C22 62.3(4) . . . . ?
C2 S C20 C21 75.2(4) . . . . ?
Pt S C20 C21 -173.5(3) . . . . ?
C2 S C20 C23 -169.2(3) . . . . ?
Pt S C20 C23 -57.8(3) . . . . ?
C3 P C24 C25 -171.5(3) . . . . ?
C27 P C24 C25 -60.7(4) . . . . ?
Pt P C24 C25 73.4(3) . . . . ?
C3 P C24 C26 62.6(3) . . . . ?
C27 P C24 C26 173.5(3) . . . . ?
Pt P C24 C26 -52.4(3) . . . . ?
C3 P C27 C28 -161.4(3) . . . . ?
C24 P C27 C28 89.9(3) . . . . ?
Pt P C27 C28 -44.4(3) . . . . ?
C3 P C27 C29 -38.1(3) . . . . ?
C24 P C27 C29 -146.8(3) . . . . ?
Pt P C27 C29 78.9(3) . . . . ?
C36 C31 C32 F32 -179.9(3) . . . . ?
B C31 C32 F32 6.6(5) . . . . ?
C36 C31 C32 C33 0.8(6) . . . . ?
B C31 C32 C33 -172.7(4) . . . . ?
F32 C32 C33 F33 0.8(5) . . . . ?
C31 C32 C33 F33 -179.9(4) . . . . ?
F32 C32 C33 C34 -179.6(4) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
F33 C33 C34 F34 -0.8(6) . . . . ?
C32 C33 C34 F34 179.6(4) . . . . ?
F33 C33 C34 C35 179.1(4) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
F34 C34 C35 F35 0.3(6) . . . . ?
C33 C34 C35 F35 -179.6(4) . . . . ?
F34 C34 C35 C36 -179.4(4) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C32 C31 C36 F36 -177.7(4) . . . . ?
B C31 C36 F36 -4.8(6) . . . . ?
C32 C31 C36 C35 -0.6(6) . . . . ?
B C31 C36 C35 172.3(4) . . . . ?
F35 C35 C36 F36 -2.6(6) . . . . ?
C34 C35 C36 F36 177.1(4) . . . . ?
F35 C35 C36 C31 -179.9(4) . . . . ?
C34 C35 C36 C31 -0.2(7) . . . . ?
C46 C41 C42 F42 -178.3(3) . . . . ?
B C41 C42 F42 -5.8(5) . . . . ?
C46 C41 C42 C43 0.8(6) . . . . ?
B C41 C42 C43 173.3(4) . . . . ?
F42 C42 C43 F43 0.2(6) . . . . ?
C41 C42 C43 F43 -179.0(4) . . . . ?
F42 C42 C43 C44 179.5(3) . . . . ?
C41 C42 C43 C44 0.3(6) . . . . ?
F43 C43 C44 F44 -1.5(6) . . . . ?
C42 C43 C44 F44 179.3(4) . . . . ?
F43 C43 C44 C45 178.3(4) . . . . ?
C42 C43 C44 C45 -0.9(6) . . . . ?
F44 C44 C45 F45 1.7(6) . . . . ?
C43 C44 C45 F45 -178.0(4) . . . . ?
F44 C44 C45 C46 -179.8(4) . . . . ?
C43 C44 C45 C46 0.4(6) . . . . ?
C42 C41 C46 F46 177.1(3) . . . . ?
B C41 C46 F46 5.4(6) . . . . ?
C42 C41 C46 C45 -1.4(6) . . . . ?
B C41 C46 C45 -173.1(4) . . . . ?
F45 C45 C46 F46 0.7(5) . . . . ?
C44 C45 C46 F46 -177.8(4) . . . . ?
F45 C45 C46 C41 179.3(4) . . . . ?
C44 C45 C46 C41 0.8(6) . . . . ?
C56 C51 C52 F52 -177.5(4) . . . . ?
B C51 C52 F52 -2.6(6) . . . . ?
C56 C51 C52 C53 2.7(6) . . . . ?
B C51 C52 C53 177.6(4) . . . . ?
F52 C52 C53 F53 -0.2(6) . . . . ?
C51 C52 C53 F53 179.7(4) . . . . ?
F52 C52 C53 C54 177.6(4) . . . . ?
C51 C52 C53 C54 -2.5(7) . . . . ?
F53 C53 C54 F54 -1.0(7) . . . . ?
C52 C53 C54 F54 -178.8(4) . . . . ?
F53 C53 C54 C55 178.8(4) . . . . ?
C52 C53 C54 C55 0.9(7) . . . . ?
F54 C54 C55 F55 -0.1(6) . . . . ?
C53 C54 C55 F55 -179.9(4) . . . . ?
F54 C54 C55 C56 179.9(4) . . . . ?
C53 C54 C55 C56 0.2(7) . . . . ?
F55 C55 C56 F56 -0.1(6) . . . . ?
C54 C55 C56 F56 179.8(4) . . . . ?
F55 C55 C56 C51 -179.8(4) . . . . ?
C54 C55 C56 C51 0.2(7) . . . . ?
C52 C51 C56 F56 178.8(3) . . . . ?
B C51 C56 F56 3.5(5) . . . . ?
C52 C51 C56 C55 -1.5(6) . . . . ?
B C51 C56 C55 -176.9(4) . . . . ?
C66 C61 C62 F62 177.2(4) . . . . ?
B C61 C62 F62 3.9(6) . . . . ?
C66 C61 C62 C63 -1.8(6) . . . . ?
B C61 C62 C63 -175.1(4) . . . . ?
F62 C62 C63 F63 2.0(6) . . . . ?
C61 C62 C63 F63 -179.0(4) . . . . ?
F62 C62 C63 C64 -177.2(4) . . . . ?
C61 C62 C63 C64 1.9(7) . . . . ?
F63 C63 C64 F64 0.0(7) . . . . ?
C62 C63 C64 F64 179.1(4) . . . . ?
F63 C63 C64 C65 179.6(4) . . . . ?
C62 C63 C64 C65 -1.2(7) . . . . ?
F64 C64 C65 F65 -0.3(7) . . . . ?
C63 C64 C65 F65 -179.9(4) . . . . ?
F64 C64 C65 C66 -179.7(4) . . . . ?
C63 C64 C65 C66 0.7(7) . . . . ?
F65 C65 C66 F66 1.2(6) . . . . ?
C64 C65 C66 F66 -179.4(4) . . . . ?
F65 C65 C66 C61 179.9(4) . . . . ?
C64 C65 C66 C61 -0.7(7) . . . . ?
C62 C61 C66 F66 179.9(3) . . . . ?
B C61 C66 F66 -6.3(6) . . . . ?
C62 C61 C66 C65 1.2(6) . . . . ?
B C61 C66 C65 175.1(4) . . . . ?
C46 C41 B C31 -11.2(5) . . . . ?
C42 C41 B C31 177.5(3) . . . . ?
C46 C41 B C51 -128.1(4) . . . . ?
C42 C41 B C51 60.6(4) . . . . ?
C46 C41 B C61 110.0(4) . . . . ?
C42 C41 B C61 -61.4(4) . . . . ?
C36 C31 B C41 125.7(4) . . . . ?
C32 C31 B C41 -61.8(5) . . . . ?
C36 C31 B C51 -110.8(4) . . . . ?
C32 C31 B C51 61.7(4) . . . . ?
C36 C31 B C61 11.3(5) . . . . ?
C32 C31 B C61 -176.2(3) . . . . ?
C52 C51 B C41 9.8(5) . . . . ?
C56 C51 B C41 -175.6(3) . . . . ?
C52 C51 B C31 -113.7(4) . . . . ?
C56 C51 B C31 60.9(4) . . . . ?
C52 C51 B C61 124.6(4) . . . . ?
C56 C51 B C61 -60.8(5) . . . . ?
C62 C61 B C41 113.4(4) . . . . ?
C66 C61 B C41 -59.5(4) . . . . ?
C62 C61 B C31 -124.5(4) . . . . ?
C66 C61 B C31 62.6(5) . . . . ?
C62 C61 B C51 -8.9(6) . . . . ?
C66 C61 B C51 178.1(3) . . . . ?
