#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/00/1520024.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_1520024
loop_
_publ_author_name
'Cowie, Bradley E.'
'Emslie, David J. H.'
_publ_section_title
;
 Bis-hydrocarbyl Platinum(II) Ambiphilic Ligand Complexes: Alkyl--Aryl
 Exchange between Platinum and Boron
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2737
_journal_paper_doi               10.1021/om501269x
_journal_volume                  34
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C49 H54 B P Pt S, 0.5(C6 H14), C H2 Cl2'
_chemical_formula_sum            'C53 H63 B Cl2 P Pt S'
_chemical_formula_weight         1039.86
_chemical_name_common            PtPh2(TXPB'')
_chemical_name_systematic
;
 PtPh2(TXPB'')
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.362(4)
_cell_angle_beta                 105.671(4)
_cell_angle_gamma                107.033(3)
_cell_formula_units_Z            2
_cell_length_a                   13.306(3)
_cell_length_b                   14.095(3)
_cell_length_c                   14.176(3)
_cell_measurement_reflns_used    3165
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.28
_cell_measurement_wavelength     0.71073
_cell_volume                     2384.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26200
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4855
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.524
_refine_diff_density_min         -2.405
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9570
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0731P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                6926
_reflns_number_total             9570
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om501269x_si_002.cif
_cod_data_source_block           brad16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520023--1520026.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520024
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.82595(2) 0.75465(2) 0.98793(3) 0.01801(11) Uani 1 1 d .
S1 S 1.00591(15) 0.86610(15) 1.07910(16) 0.0183(4) Uani 1 1 d .
P1 P 0.90220(15) 0.69931(15) 0.87721(16) 0.0180(5) Uani 1 1 d .
Cl1 Cl 0.4911(3) 0.2663(2) 0.6562(3) 0.0630(8) Uani 1 1 d .
Cl2 Cl 0.5720(3) 0.4210(2) 0.5544(2) 0.0706(10) Uani 1 1 d .
C22 C 1.3498(8) 0.9980(7) 1.5603(7) 0.039(2) Uani 1 1 d .
H22A H 1.3945 1.0014 1.6289 0.058 Uiso 1 1 calc R
H22B H 1.308 1.0447 1.5623 0.058 Uiso 1 1 calc R
H22C H 1.3989 1.0177 1.5202 0.058 Uiso 1 1 calc R
C18 C 1.4166(7) 0.8183(7) 0.8926(8) 0.034(2) Uani 1 1 d .
H18A H 1.4652 0.7925 0.8639 0.051 Uiso 1 1 calc R
H18B H 1.4575 0.8549 0.9626 0.051 Uiso 1 1 calc R
H18C H 1.3917 0.8648 0.8538 0.051 Uiso 1 1 calc R
C23 C 1.3349(9) 0.8165(9) 1.5106(9) 0.058(3) Uani 1 1 d .
H23A H 1.2825 0.747 1.4805 0.087 Uiso 1 1 calc R
H23B H 1.3796 0.8199 1.5792 0.087 Uiso 1 1 calc R
H23C H 1.3839 0.8354 1.4703 0.087 Uiso 1 1 calc R
C39 C 0.6520(7) 0.9377(7) 1.1738(7) 0.032(2) Uani 1 1 d .
H39 H 0.6185 0.9746 1.2085 0.038 Uiso 1 1 calc R
C21 C 1.1995(8) 0.8618(8) 1.5798(8) 0.046(3) Uani 1 1 d .
H21A H 1.1469 0.7922 1.5511 0.069 Uiso 1 1 calc R
H21B H 1.1585 0.9089 1.5841 0.069 Uiso 1 1 calc R
H21C H 1.2475 0.8657 1.6472 0.069 Uiso 1 1 calc R
C16 C 1.3157(6) 0.7292(6) 0.8886(7) 0.025(2) Uani 1 1 d .
C47 C 0.6067(6) 0.6719(6) 0.8153(6) 0.0235(19) Uani 1 1 d .
H47 H 0.6314 0.7339 0.795 0.028 Uiso 1 1 calc R
C46 C 0.5057(6) 0.5988(7) 0.7573(7) 0.030(2) Uani 1 1 d .
H46 H 0.4632 0.611 0.6976 0.036 Uiso 1 1 calc R
C42 C 0.6726(6) 0.6570(6) 0.9021(6) 0.0193(18) Uani 1 1 d .
C17 C 1.2576(7) 0.6720(7) 0.7791(7) 0.036(2) Uani 1 1 d .
H17A H 1.3098 0.6491 0.7532 0.054 Uiso 1 1 calc R
H17B H 1.2318 0.7173 0.7392 0.054 Uiso 1 1 calc R
H17C H 1.1939 0.6128 0.7745 0.054 Uiso 1 1 calc R
C20 C 1.2699(7) 0.8908(7) 1.5135(7) 0.031(2) Uani 1 1 d .
C15 C 1.3826(6) 0.9804(7) 1.2141(7) 0.027(2) Uani 1 1 d .
H15A H 1.4093 1.0321 1.2769 0.041 Uiso 1 1 calc R
H15B H 1.4195 1.0075 1.1672 0.041 Uiso 1 1 calc R
H15C H 1.3996 0.9195 1.2282 0.041 Uiso 1 1 calc R
C48 C 0.8318(7) 0.8105(8) 1.3167(7) 0.041(3) Uani 1 1 d .
H48A H 0.8725 0.8833 1.3459 0.061 Uiso 1 1 calc R
H48B H 0.8276 0.7741 1.3707 0.061 Uiso 1 1 calc R
H48C H 0.7565 0.8011 1.2741 0.061 Uiso 1 1 calc R
C3 C 1.1228(6) 0.7292(6) 0.8879(6) 0.0189(17) Uani 1 1 d .
H3 H 1.0917 0.6822 0.8246 0.023 Uiso 1 1 calc R
C13 C 1.1950(6) 0.9123(6) 1.2390(7) 0.0212(18) Uani 1 1 d .
C19 C 1.3528(7) 0.6577(7) 0.9499(7) 0.031(2) Uani 1 1 d .
H19A H 1.4031 0.6324 0.9232 0.046 Uiso 1 1 calc R
H19B H 1.2878 0.6002 0.946 0.046 Uiso 1 1 calc R
H19C H 1.3916 0.6943 1.0202 0.046 Uiso 1 1 calc R
C7 C 1.1998(7) 0.8838(6) 1.4064(7) 0.0250(19) Uani 1 1 d .
C1 C 1.2793(6) 0.8391(6) 1.0239(6) 0.0205(18) Uani 1 1 d .
H1 H 1.3575 0.8656 1.0565 0.025 Uiso 1 1 calc R
C43 C 0.6301(6) 0.5655(6) 0.9315(7) 0.0244(19) Uani 1 1 d .
H43 H 0.6714 0.5532 0.9917 0.029 Uiso 1 1 calc R
C2 C 1.2381(6) 0.7678(6) 0.9327(6) 0.0210(18) Uani 1 1 d .
C31 C 0.8934(6) 0.5253(7) 0.7487(7) 0.026(2) Uani 1 1 d .
H31 H 0.9049 0.5662 0.7017 0.031 Uiso 1 1 calc R
C30 C 0.8818(6) 0.5664(6) 0.8375(6) 0.0203(18) Uani 1 1 d .
C8 C 1.2511(6) 0.9152(6) 1.3369(6) 0.0236(19) Uani 1 1 d .
H8 H 1.3301 0.9403 1.3584 0.028 Uiso 1 1 calc R
C4 C 1.0532(6) 0.7569(5) 0.9322(6) 0.0175(17) Uani 1 1 d .
C26 C 0.9151(8) 0.8790(7) 0.6731(8) 0.034(2) Uani 1 1 d .
H26 H 0.9638 0.9418 0.6691 0.04 Uiso 1 1 calc R
C10 C 1.2124(6) 0.8735(6) 1.0699(6) 0.0191(18) Uani 1 1 d .
C100 C 0.5971(7) 0.3791(8) 0.6640(8) 0.039(2) Uani 1 1 d .
H100 H 0.6033 0.4325 0.72 0.046 Uiso 1 1 calc R
H101 H 0.6688 0.3669 0.6788 0.046 Uiso 1 1 calc R
C36 C 0.7540(6) 0.8263(6) 1.0729(7) 0.0230(19) Uani 1 1 d .
C38 C 0.7465(7) 0.9874(7) 1.1527(7) 0.029(2) Uani 1 1 d .
H38 H 0.7777 1.0596 1.172 0.035 Uiso 1 1 calc R
C27 C 0.8151(8) 0.8277(8) 0.5965(7) 0.039(2) Uani 1 1 d .
H27 H 0.7944 0.8559 0.54 0.046 Uiso 1 1 calc R
C5 C 1.0196(6) 0.8330(6) 1.2712(6) 0.0208(18) Uani 1 1 d .
C110 C 0.2046(12) 0.4392(13) 0.5658(12) 0.098(4) Uani 1 1 d U
H11A H 0.2352 0.3838 0.5664 0.147 Uiso 1 1 calc R
H11B H 0.2209 0.4752 0.635 0.147 Uiso 1 1 calc R
H11C H 0.2383 0.4868 0.5291 0.147 Uiso 1 1 calc R
C111 C 0.0723(13) 0.3928(13) 0.5113(13) 0.095(4) Uani 1 1 d U
H11D H 0.0333 0.3469 0.5473 0.114 Uiso 1 1 calc R
H11E H 0.0509 0.3586 0.4397 0.114 Uiso 1 1 calc R
C112 C 0.0568(12) 0.5093(15) 0.5268(13) 0.111(6) Uani 1 1 d U
H11F H 0.0745 0.5392 0.599 0.134 Uiso 1 1 calc R
H11G H 0.1062 0.5566 0.4991 0.134 Uiso 1 1 calc R
C37 C 0.7963(6) 0.9327(6) 1.1033(6) 0.0231(19) Uani 1 1 d .
H37 H 0.8614 0.9688 1.0897 0.028 Uiso 1 1 calc R
C28 C 0.7466(7) 0.7372(8) 0.6022(7) 0.035(2) Uani 1 1 d .
H28 H 0.6785 0.7027 0.5493 0.043 Uiso 1 1 calc R
C40 C 0.6079(7) 0.8338(7) 1.1435(7) 0.032(2) Uani 1 1 d .
H40 H 0.5422 0.7983 1.1564 0.038 Uiso 1 1 calc R
C12 C 1.0779(6) 0.8680(6) 1.2070(6) 0.0177(17) Uani 1 1 d .
C9 C 1.2564(6) 0.9525(6) 1.1671(6) 0.0208(18) Uani 1 1 d .
C24 C 0.8723(6) 0.7459(6) 0.7618(7) 0.0236(19) Uani 1 1 d .
C32 C 0.8882(7) 0.4254(7) 0.7278(7) 0.029(2) Uani 1 1 d .
H32 H 0.898 0.3982 0.6674 0.035 Uiso 1 1 calc R
C6 C 1.0845(7) 0.8451(6) 1.3723(7) 0.0256(19) Uani 1 1 d .
H6 H 1.0473 0.8258 1.419 0.031 Uiso 1 1 calc R
C44 C 0.5280(7) 0.4933(7) 0.8726(8) 0.035(2) Uani 1 1 d .
H44 H 0.5004 0.432 0.8933 0.042 Uiso 1 1 calc R
C49 C 0.8504(7) 0.6547(7) 1.1962(7) 0.034(2) Uani 1 1 d .
H49A H 0.9008 0.6436 1.1603 0.051 Uiso 1 1 calc R
H49B H 0.7759 0.6376 1.148 0.051 Uiso 1 1 calc R
H49C H 0.8475 0.6114 1.2449 0.051 Uiso 1 1 calc R
C41 C 0.6579(7) 0.7795(7) 1.0940(7) 0.028(2) Uani 1 1 d .
H41 H 0.6248 0.7074 1.0739 0.034 Uiso 1 1 calc R
C11 C 1.0970(6) 0.8296(6) 1.0226(6) 0.0198(18) Uani 1 1 d .
C14 C 1.2387(6) 1.0524(6) 1.1496(6) 0.0201(18) Uani 1 1 d .
H14A H 1.2683 1.1023 1.2139 0.03 Uiso 1 1 calc R
H14B H 1.159 1.0399 1.1202 0.03 Uiso 1 1 calc R
H14C H 1.2773 1.0788 1.1036 0.03 Uiso 1 1 calc R
C45 C 0.4665(7) 0.5094(7) 0.7848(7) 0.031(2) Uani 1 1 d .
H45 H 0.3978 0.459 0.7441 0.038 Uiso 1 1 calc R
C29 C 0.7743(6) 0.6947(7) 0.6833(6) 0.0253(19) Uani 1 1 d .
H29 H 0.7265 0.6306 0.6854 0.03 Uiso 1 1 calc R
C35 C 0.8614(6) 0.5034(6) 0.9051(7) 0.0253(19) Uani 1 1 d .
H35 H 0.8522 0.5299 0.9661 0.03 Uiso 1 1 calc R
C25 C 0.9428(7) 0.8374(6) 0.7552(7) 0.0239(19) Uani 1 1 d .
H25 H 1.0111 0.8719 0.8079 0.029 Uiso 1 1 calc R
C34 C 0.8548(7) 0.4034(7) 0.8820(8) 0.032(2) Uani 1 1 d .
H34 H 0.8404 0.3606 0.9269 0.039 Uiso 1 1 calc R
C33 C 0.8691(7) 0.3652(7) 0.7941(8) 0.033(2) Uani 1 1 d .
H33 H 0.8657 0.2965 0.7793 0.039 Uiso 1 1 calc R
B1 B 0.8932(8) 0.7679(8) 1.2522(8) 0.030(2) 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 0 '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'
Cl Cl 0.1484 0.1585 '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
C42 Pt1 C36 89.5(3) .
C42 Pt1 P1 90.9(2) .
C36 Pt1 P1 168.9(2) .
C42 Pt1 S1 176.9(2) .
C36 Pt1 S1 93.2(2) .
P1 Pt1 S1 86.08(7) .
C11 S1 C12 97.8(4) .
C11 S1 Pt1 106.8(3) .
C12 S1 Pt1 123.8(3) .
C30 P1 C4 102.8(3) .
C30 P1 C24 105.7(4) .
C4 P1 C24 103.1(4) .
C30 P1 Pt1 122.2(3) .
C4 P1 Pt1 108.0(3) .
C24 P1 Pt1 113.0(3) .
C20 C22 H22A 109.5 .
C20 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C20 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C20 C23 H23A 109.5 .
C20 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C20 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C40 C39 C38 118.3(8) .
C40 C39 H39 120.8 .
C38 C39 H39 120.8 .
C20 C21 H21A 109.5 .
C20 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C20 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C19 C16 C17 109.0(7) .
C19 C16 C18 110.0(7) .
C17 C16 C18 107.6(7) .
C19 C16 C2 108.1(7) .
C17 C16 C2 111.7(7) .
C18 C16 C2 110.4(7) .
C46 C47 C42 121.7(8) .
C46 C47 H47 119.1 .
C42 C47 H47 119.1 .
C45 C46 C47 120.9(9) .
C45 C46 H46 119.6 .
C47 C46 H46 119.6 .
C47 C42 C43 117.0(7) .
C47 C42 Pt1 125.1(6) .
C43 C42 Pt1 117.9(6) .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C22 C20 C21 107.8(8) .
C22 C20 C7 110.3(8) .
C21 C20 C7 112.1(7) .
C22 C20 C23 109.9(8) .
C21 C20 C23 107.8(9) .
C7 C20 C23 108.9(8) .
C9 C15 H15A 109.5 .
C9 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C9 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
B1 C48 H48A 109.5 .
B1 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
B1 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C4 C3 C2 122.1(8) .
C4 C3 H3 118.9 .
C2 C3 H3 118.9 .
C8 C13 C12 116.7(7) .
C8 C13 C9 121.8(7) .
C12 C13 C9 121.5(7) .
C16 C19 H19A 109.5 .
C16 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C16 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C6 C7 C8 116.7(8) .
C6 C7 C20 123.3(8) .
C8 C7 C20 120.0(7) .
C10 C1 C2 123.7(7) .
C10 C1 H1 118.2 .
C2 C1 H1 118.2 .
C44 C43 C42 120.4(9) .
C44 C43 H43 119.8 .
C42 C43 H43 119.8 .
C1 C2 C3 116.5(7) .
C1 C2 C16 121.1(7) .
C3 C2 C16 122.3(7) .
C32 C31 C30 120.5(9) .
C32 C31 H31 119.7 .
C30 C31 H31 119.7 .
C31 C30 C35 118.9(8) .
C31 C30 P1 123.5(7) .
C35 C30 P1 117.4(7) .
C13 C8 C7 124.2(7) .
C13 C8 H8 117.9 .
C7 C8 H8 117.9 .
C3 C4 C11 120.0(7) .
C3 C4 P1 121.7(6) .
C11 C4 P1 118.3(6) .
C25 C26 C27 119.0(8) .
C25 C26 H26 120.5 .
C27 C26 H26 120.5 .
C1 C10 C11 117.0(7) .
C1 C10 C9 124.1(6) .
C11 C10 C9 118.9(7) .
Cl2 C100 Cl1 111.8(5) .
Cl2 C100 H100 109.3 .
Cl1 C100 H100 109.3 .
Cl2 C100 H101 109.3 .
Cl1 C100 H101 109.3 .
H100 C100 H101 107.9 .
C41 C36 C37 115.2(8) .
C41 C36 Pt1 125.6(6) .
C37 C36 Pt1 118.7(6) .
C39 C38 C37 120.5(8) .
C39 C38 H38 119.7 .
C37 C38 H38 119.7 .
C28 C27 C26 120.2(9) .
C28 C27 H27 119.9 .
C26 C27 H27 119.9 .
C12 C5 C6 116.2(7) .
C12 C5 B1 132.8(8) .
C6 C5 B1 110.5(7) .
C111 C110 H11A 109.5 .
C111 C110 H11B 109.5 .
H11A C110 H11B 109.5 .
C111 C110 H11C 109.5 .
H11A C110 H11C 109.5 .
H11B C110 H11C 109.5 .
C110 C111 C112 93.5(12) .
C110 C111 H11D 113 .
C112 C111 H11D 113 .
C110 C111 H11E 113 .
C112 C111 H11E 113 .
H11D C111 H11E 110.4 .
C112 C112 C111 105.2(19) 2_566
C112 C112 H11F 110.7 2_566
C111 C112 H11F 110.7 .
C112 C112 H11G 110.7 2_566
C111 C112 H11G 110.7 .
H11F C112 H11G 108.8 .
C38 C37 C36 122.3(8) .
C38 C37 H37 118.8 .
C36 C37 H37 118.8 .
C27 C28 C29 121.1(9) .
C27 C28 H28 119.4 .
C29 C28 H28 119.4 .
C39 C40 C41 120.9(8) .
C39 C40 H40 119.5 .
C41 C40 H40 119.5 .
C5 C12 C13 122.9(8) .
C5 C12 S1 121.0(6) .
C13 C12 S1 116.0(6) .
C10 C9 C14 111.3(7) .
C10 C9 C13 109.1(6) .
C14 C9 C13 108.6(6) .
C10 C9 C15 111.0(7) .
C14 C9 C15 105.4(6) .
C13 C9 C15 111.4(7) .
C29 C24 C25 119.1(8) .
C29 C24 P1 120.4(6) .
C25 C24 P1 120.3(6) .
C33 C32 C31 120.1(9) .
C33 C32 H32 119.9 .
C31 C32 H32 119.9 .
C7 C6 C5 123.2(8) .
C7 C6 H6 118.4 .
C5 C6 H6 118.4 .
C45 C44 C43 120.9(9) .
C45 C44 H44 119.6 .
C43 C44 H44 119.6 .
B1 C49 H49A 109.5 .
B1 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
B1 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C36 C41 C40 122.6(8) .
C36 C41 H41 118.7 .
C40 C41 H41 118.7 .
C4 C11 C10 120.6(7) .
C4 C11 S1 119.7(6) .
C10 C11 S1 119.7(6) .
C9 C14 H14A 109.5 .
C9 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C9 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C46 C45 C44 119.0(8) .
C46 C45 H45 120.5 .
C44 C45 H45 120.5 .
C28 C29 C24 119.7(8) .
C28 C29 H29 120.2 .
C24 C29 H29 120.2 .
C34 C35 C30 119.6(9) .
C34 C35 H35 120.2 .
C30 C35 H35 120.2 .
C26 C25 C24 120.9(8) .
C26 C25 H25 119.6 .
C24 C25 H25 119.6 .
C35 C34 C33 120.2(9) .
C35 C34 H34 119.9 .
C33 C34 H34 119.9 .
C32 C33 C34 120.6(9) .
C32 C33 H33 119.7 .
C34 C33 H33 119.7 .
C49 B1 C48 122.3(8) .
C49 B1 C5 117.7(8) .
C48 B1 C5 117.4(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C42 2.030(8) .
Pt1 C36 2.065(9) .
Pt1 P1 2.261(2) .
Pt1 S1 2.3401(19) .
S1 C11 1.778(8) .
S1 C12 1.800(8) .
P1 C30 1.802(8) .
P1 C4 1.828(8) .
P1 C24 1.829(9) .
Cl1 C100 1.757(9) .
Cl2 C100 1.716(11) .
C22 C20 1.509(12) .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
C18 C16 1.529(11) .
C18 H18A 0.98 .
C18 H18B 0.98 .
C18 H18C 0.98 .
C23 C20 1.544(14) .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C39 C40 1.368(13) .
C39 C38 1.378(12) .
C39 H39 0.95 .
C21 C20 1.510(13) .
C21 H21A 0.98 .
C21 H21B 0.98 .
C21 H21C 0.98 .
C16 C19 1.517(12) .
C16 C17 1.524(12) .
C16 C2 1.530(10) .
C47 C46 1.384(11) .
C47 C42 1.386(12) .
C47 H47 0.95 .
C46 C45 1.365(13) .
C46 H46 0.95 .
C42 C43 1.411(11) .
C17 H17A 0.98 .
C17 H17B 0.98 .
C17 H17C 0.98 .
C20 C7 1.526(12) .
C15 C9 1.537(10) .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
C48 B1 1.554(14) .
C48 H48A 0.98 .
C48 H48B 0.98 .
C48 H48C 0.98 .
C3 C4 1.366(10) .
C3 C2 1.396(10) .
C3 H3 0.95 .
C13 C8 1.377(12) .
C13 C12 1.413(10) .
C13 C9 1.534(11) .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C7 C6 1.387(11) .
C7 C8 1.389(12) .
C1 C10 1.393(10) .
C1 C2 1.394(11) .
C1 H1 0.95 .
C43 C44 1.392(11) .
C43 H43 0.95 .
C31 C32 1.379(12) .
C31 C30 1.384(12) .
C31 H31 0.95 .
C30 C35 1.413(12) .
C8 H8 0.95 .
C4 C11 1.393(11) .
C26 C25 1.380(12) .
C26 C27 1.389(13) .
C26 H26 0.95 .
C10 C11 1.404(10) .
C10 C9 1.506(11) .
C100 H100 0.99 .
C100 H101 0.99 .
C36 C41 1.387(11) .
C36 C37 1.400(11) .
C38 C37 1.392(12) .
C38 H38 0.95 .
C27 C28 1.359(13) .
C27 H27 0.95 .
C5 C12 1.395(11) .
C5 C6 1.419(12) .
C5 B1 1.591(12) .
C110 C111 1.61(2) .
C110 H11A 0.98 .
C110 H11B 0.98 .
C110 H11C 0.98 .
C111 C112 1.71(2) .
C111 H11D 0.99 .
C111 H11E 0.99 .
C112 C112 1.42(3) 2_566
C112 H11F 0.99 .
C112 H11G 0.99 .
C37 H37 0.95 .
C28 C29 1.375(12) .
C28 H28 0.95 .
C40 C41 1.390(12) .
C40 H40 0.95 .
C9 C14 1.533(11) .
C24 C29 1.384(11) .
C24 C25 1.386(11) .
C32 C33 1.368(13) .
C32 H32 0.95 .
C6 H6 0.95 .
C44 C45 1.380(14) .
C44 H44 0.95 .
C49 B1 1.548(14) .
C49 H49A 0.98 .
C49 H49B 0.98 .
C49 H49C 0.98 .
C41 H41 0.95 .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C45 H45 0.95 .
C29 H29 0.95 .
C35 C34 1.377(12) .
C35 H35 0.95 .
C25 H25 0.95 .
C34 C33 1.378(13) .
C34 H34 0.95 .
C33 H33 0.95 .
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_4
C36 Pt1 S1 C11 -178.1(4) .
P1 Pt1 S1 C11 -9.2(3) .
C36 Pt1 S1 C12 70.0(4) .
P1 Pt1 S1 C12 -121.1(3) .
C42 Pt1 P1 C30 -53.8(4) .
C36 Pt1 P1 C30 -146.1(12) .
S1 Pt1 P1 C30 127.2(3) .
C42 Pt1 P1 C4 -172.5(3) .
C36 Pt1 P1 C4 95.2(12) .
S1 Pt1 P1 C4 8.5(3) .
C42 Pt1 P1 C24 74.1(4) .
C36 Pt1 P1 C24 -18.2(12) .
S1 Pt1 P1 C24 -104.9(3) .
C42 C47 C46 C45 1.1(13) .
C46 C47 C42 C43 -2.7(12) .
C46 C47 C42 Pt1 176.0(6) .
C36 Pt1 C42 C47 90.8(7) .
P1 Pt1 C42 C47 -78.1(7) .
C36 Pt1 C42 C43 -90.6(6) .
P1 Pt1 C42 C43 100.5(6) .
C22 C20 C7 C6 -126.4(9) .
C21 C20 C7 C6 -6.3(13) .
C23 C20 C7 C6 112.9(10) .
C22 C20 C7 C8 54.9(11) .
C21 C20 C7 C8 175.0(8) .
C23 C20 C7 C8 -65.8(11) .
C47 C42 C43 C44 2.1(12) .
Pt1 C42 C43 C44 -176.6(6) .
C10 C1 C2 C3 -1.0(12) .
C10 C1 C2 C16 -177.0(7) .
C4 C3 C2 C1 -2.1(12) .
C4 C3 C2 C16 173.8(8) .
C19 C16 C2 C1 73.4(9) .
C17 C16 C2 C1 -166.7(8) .
C18 C16 C2 C1 -47.0(11) .
C19 C16 C2 C3 -102.3(9) .
C17 C16 C2 C3 17.6(11) .
C18 C16 C2 C3 137.3(8) .
C32 C31 C30 C35 -1.9(11) .
C32 C31 C30 P1 173.1(6) .
C4 P1 C30 C31 -81.3(7) .
C24 P1 C30 C31 26.5(7) .
Pt1 P1 C30 C31 157.5(5) .
C4 P1 C30 C35 93.7(6) .
C24 P1 C30 C35 -158.5(6) .
Pt1 P1 C30 C35 -27.5(7) .
C12 C13 C8 C7 -4.4(12) .
C9 C13 C8 C7 177.3(7) .
C6 C7 C8 C13 1.6(13) .
C20 C7 C8 C13 -179.6(8) .
C2 C3 C4 C11 3.2(12) .
C2 C3 C4 P1 -175.6(6) .
C30 P1 C4 C3 42.2(8) .
C24 P1 C4 C3 -67.6(7) .
Pt1 P1 C4 C3 172.6(6) .
C30 P1 C4 C11 -136.7(6) .
C24 P1 C4 C11 113.5(7) .
Pt1 P1 C4 C11 -6.3(7) .
C2 C1 C10 C11 2.8(12) .
C2 C1 C10 C9 -178.3(8) .
C42 Pt1 C36 C41 32.7(8) .
P1 Pt1 C36 C41 125.1(10) .
S1 Pt1 C36 C41 -148.8(8) .
C42 Pt1 C36 C37 -139.4(7) .
P1 Pt1 C36 C37 -47.0(16) .
S1 Pt1 C36 C37 39.1(6) .
C40 C39 C38 C37 -1.1(14) .
C25 C26 C27 C28 -0.9(14) .
C110 C111 C112 C112 173.7(17) 2_566
C39 C38 C37 C36 0.1(13) .
C41 C36 C37 C38 1.1(12) .
Pt1 C36 C37 C38 174.0(6) .
C26 C27 C28 C29 0.2(15) .
C38 C39 C40 C41 1.0(14) .
C6 C5 C12 C13 0.6(11) .
B1 C5 C12 C13 -170.2(8) .
C6 C5 C12 S1 -175.4(6) .
B1 C5 C12 S1 13.8(13) .
C8 C13 C12 C5 3.2(12) .
C9 C13 C12 C5 -178.4(7) .
C8 C13 C12 S1 179.4(6) .
C9 C13 C12 S1 -2.2(10) .
C11 S1 C12 C5 -141.2(7) .
Pt1 S1 C12 C5 -24.9(8) .
C11 S1 C12 C13 42.5(6) .
Pt1 S1 C12 C13 158.8(5) .
C1 C10 C9 C14 110.5(9) .
C11 C10 C9 C14 -70.6(9) .
C1 C10 C9 C13 -129.7(8) .
C11 C10 C9 C13 49.2(9) .
C1 C10 C9 C15 -6.5(11) .
C11 C10 C9 C15 172.3(7) .
C8 C13 C9 C10 130.6(8) .
C12 C13 C9 C10 -47.7(10) .
C8 C13 C9 C14 -107.9(8) .
C12 C13 C9 C14 73.8(9) .
C8 C13 C9 C15 7.7(11) .
C12 C13 C9 C15 -170.6(7) .
C30 P1 C24 C29 51.1(8) .
C4 P1 C24 C29 158.7(7) .
Pt1 P1 C24 C29 -85.0(7) .
C30 P1 C24 C25 -134.4(7) .
C4 P1 C24 C25 -26.8(7) .
Pt1 P1 C24 C25 89.5(7) .
C30 C31 C32 C33 1.4(12) .
C8 C7 C6 C5 2.7(13) .
C20 C7 C6 C5 -176.1(8) .
C12 C5 C6 C7 -3.7(12) .
B1 C5 C6 C7 169.1(8) .
C42 C43 C44 C45 0.0(13) .
C37 C36 C41 C40 -1.2(13) .
Pt1 C36 C41 C40 -173.5(7) .
C39 C40 C41 C36 0.2(15) .
C3 C4 C11 C10 -1.3(12) .
P1 C4 C11 C10 177.6(6) .
C3 C4 C11 S1 179.4(6) .
P1 C4 C11 S1 -1.7(9) .
C1 C10 C11 C4 -1.6(12) .
C9 C10 C11 C4 179.4(7) .
C1 C10 C11 S1 177.7(6) .
C9 C10 C11 S1 -1.3(10) .
C12 S1 C11 C4 137.4(7) .
Pt1 S1 C11 C4 8.5(7) .
C12 S1 C11 C10 -41.9(7) .
Pt1 S1 C11 C10 -170.8(6) .
C47 C46 C45 C44 1.1(13) .
C43 C44 C45 C46 -1.6(13) .
C27 C28 C29 C24 1.6(14) .
C25 C24 C29 C28 -2.5(13) .
P1 C24 C29 C28 172.0(7) .
C31 C30 C35 C34 0.8(11) .
P1 C30 C35 C34 -174.4(6) .
C27 C26 C25 C24 -0.1(13) .
C29 C24 C25 C26 1.8(12) .
P1 C24 C25 C26 -172.8(7) .
C30 C35 C34 C33 0.6(12) .
C31 C32 C33 C34 0.0(13) .
C35 C34 C33 C32 -1.1(13) .
C12 C5 B1 C49 68.6(13) .
C6 C5 B1 C49 -102.6(10) .
C12 C5 B1 C48 -129.1(10) .
C6 C5 B1 C48 59.7(10) .
