#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/18/4331894.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331894
loop_
_publ_author_name
'Yamashita, Fumikazu'
'Kuniyasu, Hitoshi'
'Terao, Jun'
'Kambe, Nobuaki'
_publ_section_title
;
 cis-to-trans Isomerization Promoted by Pyridine as a Crucial Step for the
 Selective Preparation oftrans-Pt(SAr)(Cl)(PAr‘3)2
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1399
_journal_page_last               1404
_journal_paper_doi               10.1021/ic051780l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C43 H36 Br Cl3 P2 Pt S'
_chemical_formula_weight         1028.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.714(2)
_cell_angle_beta                 88.574(2)
_cell_angle_gamma                79.061(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6513(5)
_cell_length_b                   12.5267(8)
_cell_length_c                   14.5392(8)
_cell_measurement_reflns_used    15900
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     2027.32(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9935
_diffrn_measured_fraction_theta_max 0.9935
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19612
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    4.794
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.66
_refine_diff_density_min         -1.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.913
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8358
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.0115
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                8358
_reflns_number_total             9213
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic051780lsup1.cif
_cod_data_source_block           yama4
_cod_original_cell_volume        2027.3(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C43 H36 Br Cl3 P2 Pt S '
_cod_database_code               4331894
loop_
_symmetry_equiv_pos_as_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_calc_flag
Pt Pt 0.34656(2) 0.20511(2) 0.21585(1) 0.02746(6) Uani 1.00 d
Br Br 0.38737(7) 0.69439(7) 0.44482(5) 0.0652(2) Uani 1.00 d
Cl(1) Cl 0.4052(1) 0.0106(1) 0.25639(10) 0.0382(3) Uani 1.00 d
Cl(2) Cl 0.2409(4) 0.2965(3) 0.6280(3) 0.144(1) Uani 1.00 d
Cl(3) Cl 0.2978(2) 0.1553(2) 0.8126(2) 0.0933(9) Uani 1.00 d
S S 0.2952(1) 0.3953(1) 0.15807(10) 0.0369(3) Uani 1.00 d
P(1) P 0.5447(1) 0.2134(1) 0.20767(8) 0.0263(3) Uani 1.00 d
P(2) P 0.1476(1) 0.1976(1) 0.21321(9) 0.0309(3) Uani 1.00 d
C(1) C 0.3287(5) 0.4687(5) 0.2411(4) 0.037(1) Uani 1.00 d
C(2) C 0.3338(6) 0.5815(5) 0.2062(4) 0.044(2) Uani 1.00 d
C(3) C 0.3508(6) 0.6478(5) 0.2668(4) 0.048(2) Uani 1.00 d
C(4) C 0.3649(5) 0.6015(5) 0.3622(4) 0.046(2) Uani 1.00 d
C(5) C 0.3606(6) 0.4900(6) 0.3986(4) 0.051(2) Uani 1.00 d
C(6) C 0.3438(6) 0.4241(5) 0.3381(4) 0.048(2) Uani 1.00 d
C(7) C 0.6276(5) 0.1193(4) 0.3096(3) 0.031(1) Uani 1.00 d
C(8) C 0.7372(5) 0.0540(5) 0.3024(4) 0.042(2) Uani 1.00 d
C(9) C 0.7951(6) -0.0168(6) 0.3819(5) 0.053(2) Uani 1.00 d
C(10) C 0.7446(7) -0.0221(6) 0.4699(5) 0.056(2) Uani 1.00 d
C(11) C 0.6369(7) 0.0427(6) 0.4777(4) 0.053(2) Uani 1.00 d
C(12) C 0.5783(5) 0.1121(5) 0.3989(4) 0.041(1) Uani 1.00 d
C(13) C 0.5925(4) 0.3456(4) 0.2012(3) 0.032(1) Uani 1.00 d
C(14) C 0.5843(5) 0.4240(5) 0.1153(4) 0.041(1) Uani 1.00 d
C(15) C 0.6191(7) 0.5249(6) 0.1089(5) 0.054(2) Uani 1.00 d
C(16) C 0.6612(8) 0.5484(6) 0.1878(6) 0.064(2) Uani 1.00 d
C(17) C 0.6676(9) 0.4716(7) 0.2742(6) 0.070(3) Uani 1.00 d
C(18) C 0.6347(7) 0.3716(6) 0.2795(4) 0.054(2) Uani 1.00 d
C(19) C 0.6067(4) 0.1748(4) 0.1014(3) 0.029(1) Uani 1.00 d
C(20) C 0.5386(5) 0.1365(5) 0.0418(4) 0.039(1) Uani 1.00 d
C(21) C 0.5855(6) 0.1074(6) -0.0387(4) 0.047(2) Uani 1.00 d
C(22) C 0.6981(6) 0.1163(5) -0.0631(4) 0.045(2) Uani 1.00 d
C(23) C 0.7656(5) 0.1571(6) -0.0074(4) 0.044(2) Uani 1.00 d
C(24) C 0.7196(5) 0.1864(5) 0.0748(4) 0.039(1) Uani 1.00 d
C(25) C 0.0767(4) 0.2820(5) 0.1037(4) 0.034(1) Uani 1.00 d
C(26) C -0.0371(5) 0.3436(5) 0.1001(4) 0.043(2) Uani 1.00 d
C(27) C -0.0922(5) 0.3958(6) 0.0135(5) 0.049(2) Uani 1.00 d
C(28) C -0.0345(6) 0.3892(6) -0.0706(5) 0.052(2) Uani 1.00 d
C(29) C 0.0781(6) 0.3306(6) -0.0663(4) 0.053(2) Uani 1.00 d
C(30) C 0.1342(5) 0.2777(6) 0.0191(4) 0.047(2) Uani 1.00 d
C(31) C 0.1069(4) 0.0623(5) 0.2185(4) 0.036(1) Uani 1.00 d
C(32) C 0.1441(5) -0.0291(5) 0.2943(4) 0.042(2) Uani 1.00 d
C(33) C 0.1106(6) -0.1303(5) 0.2988(5) 0.049(2) Uani 1.00 d
C(34) C 0.0393(6) -0.1445(6) 0.2303(5) 0.054(2) Uani 1.00 d
C(35) C 0.0003(6) -0.0532(6) 0.1549(5) 0.051(2) Uani 1.00 d
C(36) C 0.0342(5) 0.0471(5) 0.1485(4) 0.044(2) Uani 1.00 d
C(37) C 0.0625(4) 0.2473(5) 0.3077(4) 0.036(1) Uani 1.00 d
C(38) C 0.0763(7) 0.3474(7) 0.3277(6) 0.069(3) Uani 1.00 d
C(39) C 0.0125(8) 0.3869(8) 0.3979(7) 0.086(3) Uani 1.00 d
C(40) C -0.0690(8) 0.3306(8) 0.4481(6) 0.072(3) Uani 1.00 d
C(41) C -0.0830(8) 0.2328(8) 0.4278(6) 0.073(3) Uani 1.00 d
C(42) C -0.0196(7) 0.1915(6) 0.3576(5) 0.057(2) Uani 1.00 d
C(43) C 0.3500(8) 0.2037(8) 0.7000(8) 0.090(4) Uani 1.00 d
H(1) H 0.3254 0.6144 0.1367 0.0525 Uiso 1.00 calc
H(2) H 0.3527 0.7286 0.2415 0.0574 Uiso 1.00 calc
H(3) H 0.3696 0.4574 0.4684 0.0614 Uiso 1.00 calc
H(4) H 0.3423 0.3432 0.3640 0.0582 Uiso 1.00 calc
H(5) H 0.7741 0.0581 0.2393 0.0501 Uiso 1.00 calc
H(6) H 0.8729 -0.0636 0.3759 0.0644 Uiso 1.00 calc
H(7) H 0.7864 -0.0726 0.5275 0.0666 Uiso 1.00 calc
H(8) H 0.6010 0.0395 0.5410 0.0636 Uiso 1.00 calc
H(9) H 0.4999 0.1577 0.4056 0.0495 Uiso 1.00 calc
H(10) H 0.5528 0.4070 0.0578 0.0487 Uiso 1.00 calc
H(11) H 0.6142 0.5779 0.0501 0.0646 Uiso 1.00 calc
H(12) H 0.6874 0.6208 0.1833 0.0775 Uiso 1.00 calc
H(13) H 0.6947 0.4891 0.3293 0.0839 Uiso 1.00 calc
H(14) H 0.6413 0.3157 0.3416 0.0650 Uiso 1.00 calc
H(15) H 0.4557 0.1306 0.0581 0.0473 Uiso 1.00 calc
H(16) H 0.5366 0.0794 -0.0798 0.0558 Uiso 1.00 calc
H(17) H 0.7315 0.0934 -0.1215 0.0537 Uiso 1.00 calc
H(18) H 0.8470 0.1655 -0.0259 0.0531 Uiso 1.00 calc
H(19) H 0.7685 0.2160 0.1149 0.0469 Uiso 1.00 calc
H(20) H -0.0789 0.3499 0.1602 0.0513 Uiso 1.00 calc
H(21) H -0.1741 0.4387 0.0115 0.0589 Uiso 1.00 calc
H(22) H -0.0743 0.4266 -0.1328 0.0633 Uiso 1.00 calc
H(23) H 0.1205 0.3261 -0.1264 0.0638 Uiso 1.00 calc
H(24) H 0.2164 0.2360 0.0203 0.0557 Uiso 1.00 calc
H(25) H 0.1951 -0.0210 0.3454 0.0510 Uiso 1.00 calc
H(26) H 0.1389 -0.1946 0.3527 0.0586 Uiso 1.00 calc
H(27) H 0.0162 -0.2181 0.2342 0.0647 Uiso 1.00 calc
H(28) H -0.0527 -0.0613 0.1050 0.0622 Uiso 1.00 calc
H(29) H 0.0067 0.1102 0.0939 0.0520 Uiso 1.00 calc
H(30) H 0.1329 0.3900 0.2915 0.0839 Uiso 1.00 calc
H(31) H 0.0246 0.4588 0.4127 0.1023 Uiso 1.00 calc
H(32) H -0.1157 0.3601 0.4981 0.0875 Uiso 1.00 calc
H(33) H -0.1404 0.1903 0.4643 0.0876 Uiso 1.00 calc
H(34) H -0.0331 0.1212 0.3428 0.0696 Uiso 1.00 calc
H(35) H 0.3985 0.2532 0.6566 0.1605 Uiso 1.00 calc
H(36) H 0.3769 0.1413 0.6726 0.1074 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Br Br -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pt Pt -1.703 8.390
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Pt S 173.24(5) yes
Cl(1) Pt P(1) 86.72(4) yes
Cl(1) Pt P(2) 93.58(5) yes
S Pt P(1) 91.42(5) yes
S Pt P(2) 87.85(5) yes
P(1) Pt P(2) 176.18(4) yes
Pt S C(1) 111.2(2) yes
Pt P(1) C(7) 111.8(2) yes
Pt P(1) C(13) 120.4(2) yes
Pt P(1) C(19) 110.6(2) yes
C(7) P(1) C(13) 103.2(2) yes
C(7) P(1) C(19) 108.0(2) yes
C(13) P(1) C(19) 101.8(2) yes
Pt P(2) C(25) 111.3(2) yes
Pt P(2) C(31) 118.2(2) yes
Pt P(2) C(37) 115.1(2) yes
C(25) P(2) C(31) 102.1(2) yes
C(25) P(2) C(37) 105.5(2) yes
C(31) P(2) C(37) 103.1(3) yes
S C(1) C(2) 116.5(4) yes
S C(1) C(6) 124.9(5) yes
C(2) C(1) C(6) 118.5(5) yes
C(1) C(2) C(3) 120.7(5) yes
C(1) C(2) H(1) 119.6 no
C(3) C(2) H(1) 119.7 no
C(2) C(3) C(4) 119.5(6) yes
C(2) C(3) H(2) 120.3 no
C(4) C(3) H(2) 120.3 no
Br C(4) C(3) 118.9(5) yes
Br C(4) C(5) 120.1(5) yes
C(3) C(4) C(5) 121.0(6) yes
C(4) C(5) C(6) 119.5(6) yes
C(4) C(5) H(3) 120.4 no
C(6) C(5) H(3) 120.2 no
C(1) C(6) C(5) 120.9(6) yes
C(1) C(6) H(4) 119.5 no
C(5) C(6) H(4) 119.6 no
P(1) C(7) C(8) 123.2(4) yes
P(1) C(7) C(12) 118.3(4) yes
C(8) C(7) C(12) 118.4(5) yes
C(7) C(8) C(9) 120.6(5) yes
C(7) C(8) H(5) 119.7 no
C(9) C(8) H(5) 119.6 no
C(8) C(9) C(10) 119.9(6) yes
C(8) C(9) H(6) 120.0 no
C(10) C(9) H(6) 120.1 no
C(9) C(10) C(11) 119.8(6) yes
C(9) C(10) H(7) 120.1 no
C(11) C(10) H(7) 120.1 no
C(10) C(11) C(12) 120.6(6) yes
C(10) C(11) H(8) 119.8 no
C(12) C(11) H(8) 119.6 no
C(7) C(12) C(11) 120.6(6) yes
C(7) C(12) H(9) 119.7 no
C(11) C(12) H(9) 119.7 no
P(1) C(13) C(14) 119.4(4) yes
P(1) C(13) C(18) 122.0(4) yes
C(14) C(13) C(18) 118.5(5) yes
C(13) C(14) C(15) 120.4(6) yes
C(13) C(14) H(10) 119.6 no
C(15) C(14) H(10) 119.9 no
C(14) C(15) C(16) 119.8(6) yes
C(14) C(15) H(11) 120.3 no
C(16) C(15) H(11) 119.9 no
C(15) C(16) C(17) 120.1(6) yes
C(15) C(16) H(12) 120.0 no
C(17) C(16) H(12) 119.8 no
C(16) C(17) C(18) 119.6(7) yes
C(16) C(17) H(13) 119.9 no
C(18) C(17) H(13) 120.5 no
C(13) C(18) C(17) 121.4(7) yes
C(13) C(18) H(14) 119.2 no
C(17) C(18) H(14) 119.4 no
P(1) C(19) C(20) 120.2(4) yes
P(1) C(19) C(24) 121.3(4) yes
C(20) C(19) C(24) 118.4(5) yes
C(19) C(20) C(21) 120.2(5) yes
C(19) C(20) H(15) 119.8 no
C(21) C(20) H(15) 120.0 no
C(20) C(21) C(22) 121.0(6) yes
C(20) C(21) H(16) 119.3 no
C(22) C(21) H(16) 119.6 no
C(21) C(22) C(23) 119.9(5) yes
C(21) C(22) H(17) 120.0 no
C(23) C(22) H(17) 120.1 no
C(22) C(23) C(24) 119.8(5) yes
C(22) C(23) H(18) 120.0 no
C(24) C(23) H(18) 120.1 no
C(19) C(24) C(23) 120.6(5) yes
C(19) C(24) H(19) 119.7 no
C(23) C(24) H(19) 119.7 no
P(2) C(25) C(26) 122.5(4) yes
P(2) C(25) C(30) 118.6(4) yes
C(26) C(25) C(30) 118.6(5) yes
C(25) C(26) C(27) 120.1(6) yes
C(25) C(26) H(20) 119.9 no
C(27) C(26) H(20) 120.0 no
C(26) C(27) C(28) 120.7(6) yes
C(26) C(27) H(21) 119.7 no
C(28) C(27) H(21) 119.6 no
C(27) C(28) C(29) 118.7(6) yes
C(27) C(28) H(22) 120.6 no
C(29) C(28) H(22) 120.7 no
C(28) C(29) C(30) 121.5(6) yes
C(28) C(29) H(23) 119.2 no
C(30) C(29) H(23) 119.3 no
C(25) C(30) C(29) 120.3(6) yes
C(25) C(30) H(24) 119.8 no
C(29) C(30) H(24) 119.9 no
P(2) C(31) C(32) 121.0(4) yes
P(2) C(31) C(36) 121.3(4) yes
C(32) C(31) C(36) 117.6(5) yes
C(31) C(32) C(33) 120.6(6) yes
C(31) C(32) H(25) 119.7 no
C(33) C(32) H(25) 119.7 no
C(32) C(33) C(34) 121.4(6) yes
C(32) C(33) H(26) 119.4 no
C(34) C(33) H(26) 119.2 no
C(33) C(34) C(35) 118.4(6) yes
C(33) C(34) H(27) 120.6 no
C(35) C(34) H(27) 120.9 no
C(34) C(35) C(36) 120.9(6) yes
C(34) C(35) H(28) 119.8 no
C(36) C(35) H(28) 119.4 no
C(31) C(36) C(35) 121.0(6) yes
C(31) C(36) H(29) 119.5 no
C(35) C(36) H(29) 119.5 no
P(2) C(37) C(38) 119.2(4) yes
P(2) C(37) C(42) 122.5(5) yes
C(38) C(37) C(42) 118.2(5) yes
C(37) C(38) C(39) 120.3(7) yes
C(37) C(38) H(30) 119.6 no
C(39) C(38) H(30) 120.1 no
C(38) C(39) C(40) 121.3(7) yes
C(38) C(39) H(31) 119.4 no
C(40) C(39) H(31) 119.3 no
C(39) C(40) C(41) 118.3(6) yes
C(39) C(40) H(32) 121.0 no
C(41) C(40) H(32) 120.7 no
C(40) C(41) C(42) 121.3(7) yes
C(40) C(41) H(33) 119.2 no
C(42) C(41) H(33) 119.5 no
C(37) C(42) C(41) 120.6(7) yes
C(37) C(42) H(34) 119.7 no
C(41) C(42) H(34) 119.8 no
Cl(2) C(43) Cl(3) 111.0(5) yes
Cl(2) C(43) H(35) 79.4 no
Cl(2) C(43) H(36) 109.2 no
Cl(3) C(43) H(35) 149.7 no
Cl(3) C(43) H(36) 108.7 no
H(35) C(43) H(36) 93.4 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt Cl(1) 2.341(1) yes
Pt S 2.303(1) yes
Pt P(1) 2.329(1) yes
Pt P(2) 2.339(1) yes
Br C(4) 1.907(6) yes
Cl(2) C(43) 1.73(1) yes
Cl(3) C(43) 1.75(1) yes
S C(1) 1.768(6) yes
P(1) C(7) 1.832(5) yes
P(1) C(13) 1.827(5) yes
P(1) C(19) 1.817(5) yes
P(2) C(25) 1.816(5) yes
P(2) C(31) 1.829(6) yes
P(2) C(37) 1.830(5) yes
C(1) C(2) 1.401(8) yes
C(1) C(6) 1.394(8) yes
C(2) C(3) 1.383(9) yes
C(2) H(1) 0.999 no
C(3) C(4) 1.376(9) yes
C(3) H(2) 0.999 no
C(4) C(5) 1.385(9) yes
C(5) C(6) 1.378(9) yes
C(5) H(3) 1.003 no
C(6) H(4) 1.000 no
C(7) C(8) 1.395(8) yes
C(7) C(12) 1.397(7) yes
C(8) C(9) 1.385(9) yes
C(8) H(5) 0.998 no
C(9) C(10) 1.39(1) yes
C(9) H(6) 0.996 no
C(10) C(11) 1.38(1) yes
C(10) H(7) 0.999 no
C(11) C(12) 1.375(8) yes
C(11) H(8) 0.998 no
C(12) H(9) 0.998 no
C(13) C(14) 1.393(7) yes
C(13) C(18) 1.380(8) yes
C(14) C(15) 1.382(8) yes
C(14) H(10) 1.003 no
C(15) C(16) 1.37(1) yes
C(15) H(11) 0.950 no
C(16) C(17) 1.39(1) yes
C(16) H(12) 0.998 no
C(17) C(18) 1.363(10) yes
C(17) H(13) 0.953 no
C(18) H(14) 1.002 no
C(19) C(20) 1.408(7) yes
C(19) C(24) 1.387(7) yes
C(20) C(21) 1.374(8) yes
C(20) H(15) 1.001 no
C(21) C(22) 1.368(9) yes
C(21) H(16) 0.998 no
C(22) C(23) 1.382(9) yes
C(22) H(17) 1.004 no
C(23) C(24) 1.394(7) yes
C(23) H(18) 0.998 no
C(24) H(19) 0.999 no
C(25) C(26) 1.397(8) yes
C(25) C(30) 1.393(8) yes
C(26) C(27) 1.389(9) yes
C(26) H(20) 1.002 no
C(27) C(28) 1.393(9) yes
C(27) H(21) 0.999 no
C(28) C(29) 1.372(10) yes
C(28) H(22) 0.998 no
C(29) C(30) 1.380(9) yes
C(29) H(23) 1.001 no
C(30) H(24) 0.999 no
C(31) C(32) 1.402(8) yes
C(31) C(36) 1.408(8) yes
C(32) C(33) 1.383(9) yes
C(32) H(25) 0.998 no
C(33) C(34) 1.38(1) yes
C(33) H(26) 0.997 no
C(34) C(35) 1.40(1) yes
C(34) H(27) 0.998 no
C(35) C(36) 1.371(9) yes
C(35) H(28) 0.999 no
C(36) H(29) 0.993 no
C(37) C(38) 1.390(9) yes
C(37) C(42) 1.384(9) yes
C(38) C(39) 1.377(9) yes
C(38) H(30) 0.992 no
C(39) C(40) 1.38(1) yes
C(39) H(31) 1.007 no
C(40) C(41) 1.36(1) yes
C(40) H(32) 0.995 no
C(41) C(42) 1.384(10) yes
C(41) H(33) 1.000 no
C(42) H(34) 0.993 no
C(43) H(35) 1.018 no
C(43) H(36) 0.955 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cl(1) C(43) 3.485(9) 2_656
Cl(3) C(8) 3.505(7) 2_656
C(8) C(43) 3.57(1) 2_656
C(9) C(43) 3.56(1) 2_656
C(11) C(11) 3.55(1) 2_656
C(26) C(28) 3.531(9) 2_565
C(27) C(28) 3.566(10) 2_565
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_publ_flag
Pt S C(1) C(2) 162.1(4) yes
Pt S C(1) C(6) -21.5(6) yes
Pt P(1) C(7) C(8) 138.5(4) yes
Pt P(1) C(7) C(12) -41.1(5) yes
Pt P(1) C(13) C(14) -78.8(4) yes
Pt P(1) C(13) C(18) 100.0(5) yes
Pt P(1) C(19) C(20) -5.3(5) yes
Pt P(1) C(19) C(24) 172.0(4) yes
Pt P(2) C(25) C(26) -142.9(4) yes
Pt P(2) C(25) C(30) 42.7(5) yes
Pt P(2) C(31) C(32) 57.9(5) yes
Pt P(2) C(31) C(36) -124.2(4) yes
Pt P(2) C(37) C(38) 46.6(6) yes
Pt P(2) C(37) C(42) -136.4(5) yes
Br C(4) C(3) C(2) -179.6(5) yes
Br C(4) C(5) C(6) 179.7(5) yes
Cl(1) Pt S C(1) -143.0(4) yes
Cl(1) Pt P(1) C(7) -45.9(2) yes
Cl(1) Pt P(1) C(13) -167.3(2) yes
Cl(1) Pt P(1) C(19) 74.5(2) yes
Cl(1) Pt P(2) C(25) -128.7(2) yes
Cl(1) Pt P(2) C(31) -11.0(2) yes
Cl(1) Pt P(2) C(37) 111.3(2) yes
S Pt P(1) C(7) 140.6(2) yes
S Pt P(1) C(13) 19.2(2) yes
S Pt P(1) C(19) -99.0(2) yes
S Pt P(2) C(25) 44.7(2) yes
S Pt P(2) C(31) 162.4(2) yes
S Pt P(2) C(37) -75.3(2) yes
S C(1) C(2) C(3) 175.2(5) yes
S C(1) C(6) C(5) -174.8(5) yes
P(1) Pt S C(1) -69.1(2) yes
P(1) Pt P(2) C(25) -34.2(7) yes
P(1) Pt P(2) C(31) 83.5(7) yes
P(1) Pt P(2) C(37) -154.2(7) yes
P(1) C(7) C(8) C(9) -179.1(5) yes
P(1) C(7) C(12) C(11) 179.9(5) yes
P(1) C(13) C(14) C(15) 179.5(5) yes
P(1) C(13) C(18) C(17) -178.5(7) yes
P(1) C(19) C(20) C(21) 179.9(5) yes
P(1) C(19) C(24) C(23) -179.6(5) yes
P(2) Pt S C(1) 114.7(2) yes
P(2) Pt P(1) C(7) -140.6(7) yes
P(2) Pt P(1) C(13) 98.0(7) yes
P(2) Pt P(1) C(19) -20.2(7) yes
P(2) C(25) C(26) C(27) -172.2(5) yes
P(2) C(25) C(30) C(29) 172.7(6) yes
P(2) C(31) C(32) C(33) 178.5(5) yes
P(2) C(31) C(36) C(35) -177.4(5) yes
P(2) C(37) C(38) C(39) 179.4(8) yes
P(2) C(37) C(42) C(41) -179.2(7) yes
C(1) C(2) C(3) C(4) 1.1(10) yes
C(1) C(6) C(5) C(4) -1(1) yes
C(2) C(1) C(6) C(5) 1.5(10) yes
C(2) C(3) C(4) C(5) -0.9(10) yes
C(3) C(2) C(1) C(6) -1.4(9) yes
C(3) C(4) C(5) C(6) 1(1) yes
C(7) P(1) C(13) C(14) 155.8(4) yes
C(7) P(1) C(13) C(18) -25.5(6) yes
C(7) P(1) C(19) C(20) 117.3(5) yes
C(7) P(1) C(19) C(24) -65.3(5) yes
C(7) C(8) C(9) C(10) 0(1) yes
C(7) C(12) C(11) C(10) 0(1) yes
C(8) C(7) P(1) C(13) -90.7(5) yes
C(8) C(7) P(1) C(19) 16.6(5) yes
C(8) C(7) C(12) C(11) 0.3(9) yes
C(8) C(9) C(10) C(11) 0(1) yes
C(9) C(8) C(7) C(12) 0.5(9) yes
C(9) C(10) C(11) C(12) 0(1) yes
C(12) C(7) P(1) C(13) 89.7(5) yes
C(12) C(7) P(1) C(19) -163.0(4) yes
C(13) P(1) C(19) C(20) -134.4(5) yes
C(13) P(1) C(19) C(24) 43.0(5) yes
C(13) C(14) C(15) C(16) 0(1) yes
C(13) C(18) C(17) C(16) -1(1) yes
C(14) C(13) P(1) C(19) 43.9(5) yes
C(14) C(13) C(18) C(17) 0(1) yes
C(14) C(15) C(16) C(17) 0(1) yes
C(15) C(14) C(13) C(18) 0.7(9) yes
C(15) C(16) C(17) C(18) 1(1) yes
C(18) C(13) P(1) C(19) -137.4(5) yes
C(19) C(20) C(21) C(22) -0.8(10) yes
C(19) C(24) C(23) C(22) 0.2(10) yes
C(20) C(19) C(24) C(23) -2.2(9) yes
C(20) C(21) C(22) C(23) -1(1) yes
C(21) C(20) C(19) C(24) 2.5(9) yes
C(21) C(22) C(23) C(24) 1(1) yes
C(25) P(2) C(31) C(32) -179.6(4) yes
C(25) P(2) C(31) C(36) -1.8(5) yes
C(25) P(2) C(37) C(38) -76.5(6) yes
C(25) P(2) C(37) C(42) 100.4(6) yes
C(25) C(26) C(27) C(28) -1.1(10) yes
C(25) C(30) C(29) C(28) 0(1) yes
C(26) C(25) P(2) C(31) 90.1(5) yes
C(26) C(25) P(2) C(37) -17.3(5) yes
C(26) C(25) C(30) C(29) -1.9(9) yes
C(26) C(27) C(28) C(29) 0(1) yes
C(27) C(26) C(25) C(30) 2.2(9) yes
C(27) C(28) C(29) C(30) 0(1) yes
C(30) C(25) P(2) C(31) -84.3(5) yes
C(30) C(25) P(2) C(37) 168.3(5) yes
C(31) P(2) C(37) C(38) 176.7(6) yes
C(31) P(2) C(37) C(42) -6.3(6) yes
C(31) C(32) C(33) C(34) -0.8(9) yes
C(31) C(36) C(35) C(34) -1.6(10) yes
C(32) C(31) P(2) C(37) -70.3(5) yes
C(32) C(31) C(36) C(35) 0.6(9) yes
C(32) C(33) C(34) C(35) -0.2(10) yes
C(33) C(32) C(31) C(36) 0.6(8) yes
C(33) C(34) C(35) C(36) 1(1) yes
C(36) C(31) P(2) C(37) 107.6(5) yes
C(37) C(38) C(39) C(40) -2(1) yes
C(37) C(42) C(41) C(40) 1(1) yes
C(38) C(37) C(42) C(41) -2(1) yes
C(38) C(39) C(40) C(41) 1(1) yes
C(39) C(38) C(37) C(42) 2(1) yes
C(39) C(40) C(41) C(42) -1(1) yes
C(39) C(40) C(41) C(42) -1(1) yes
