#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/00/1520023.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_1520023
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_formula_moiety         'C49 H54 B P Pt S, 1.5(C6 H14)'
_chemical_formula_sum            'C58 H75 B P Pt S'
_chemical_formula_weight         1041.11
_chemical_name_common            '[PtMePh(TXPB')]'
_chemical_name_systematic
;
 [PtMePh(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                101.583(5)
_cell_angle_beta                 90.792(6)
_cell_angle_gamma                97.863(5)
_cell_formula_units_Z            2
_cell_length_a                   9.553(3)
_cell_length_b                   13.221(4)
_cell_length_c                   20.742(6)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.4
_cell_volume                     2539.9(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11912
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1
_exptl_absorpt_coefficient_mu    2.871
_exptl_absorpt_correction_T_max  0.4306
_exptl_absorpt_correction_T_min  0.3141
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.641
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         11912
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0621P)²+9.1125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                10901
_reflns_number_total             11912
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om501269x_si_002.cif
_cod_data_source_block           brad60
_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_cell_volume        2540.0(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520023
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 0.76633(2) 0.543231(14) 0.676872(8) 0.01424(6) Uani 1 1 d .
S1 S 0.86186(12) 0.44291(9) 0.74125(5) 0.0144(2) Uani 1 1 d .
P1 P 0.67722(13) 0.38946(9) 0.60950(5) 0.0139(2) Uani 1 1 d .
B1 B 0.6960(7) 0.6063(4) 0.8521(3) 0.0227(11) Uani 1 1 d .
C12 C 0.8192(5) 0.4287(4) 0.8230(2) 0.0158(9) Uani 1 1 d .
C49 C 0.7005(5) 0.6272(4) 0.6110(2) 0.0194(9) Uani 1 1 d .
H49A H 0.6478 0.5793 0.5737 0.029 Uiso 1 1 calc R
H49B H 0.7832 0.6661 0.5951 0.029 Uiso 1 1 calc R
H49C H 0.6394 0.6762 0.633 0.029 Uiso 1 1 calc R
C6 C 0.7388(6) 0.4936(4) 0.9305(2) 0.0221(10) Uani 1 1 d .
H6 H 0.7003 0.5458 0.9605 0.027 Uiso 1 1 calc R
C26 C 0.9270(6) 0.3605(5) 0.4516(3) 0.0262(11) Uani 1 1 d .
H26 H 1.0255 0.3747 0.4454 0.031 Uiso 1 1 calc R
C34 C 0.2714(6) 0.2404(4) 0.6175(3) 0.0266(11) Uani 1 1 d .
H34 H 0.2253 0.1804 0.6312 0.032 Uiso 1 1 calc R
C42 C 0.8593(5) 0.6853(4) 0.7351(2) 0.0171(9) Uani 1 1 d .
C5 C 0.7581(5) 0.5065(4) 0.8652(2) 0.0190(9) Uani 1 1 d .
C27 C 0.8357(6) 0.3135(5) 0.3985(3) 0.0279(12) Uani 1 1 d .
H27 H 0.8712 0.2955 0.3558 0.033 Uiso 1 1 calc R
C28 C 0.6925(6) 0.2928(5) 0.4079(3) 0.0312(13) Uani 1 1 d .
H28 H 0.6295 0.2608 0.3714 0.037 Uiso 1 1 calc R
C11 C 0.8167(5) 0.3097(3) 0.7011(2) 0.0139(8) Uani 1 1 d .
C9 C 0.9375(5) 0.2618(4) 0.7986(2) 0.0174(9) Uani 1 1 d .
C20 C 0.7502(6) 0.3925(5) 1.0237(2) 0.0295(12) Uani 1 1 d .
C4 C 0.7465(5) 0.2860(4) 0.6400(2) 0.0147(8) Uani 1 1 d .
C13 C 0.8596(5) 0.3427(4) 0.8442(2) 0.0169(9) Uani 1 1 d .
C21 C 0.6927(8) 0.4863(6) 1.0656(3) 0.0428(16) Uani 1 1 d .
H21A H 0.6022 0.4946 1.046 0.064 Uiso 1 1 calc R
H21B H 0.7605 0.5496 1.0672 0.064 Uiso 1 1 calc R
H21C H 0.6789 0.4744 1.1104 0.064 Uiso 1 1 calc R
C47 C 0.9875(6) 0.6943(4) 0.7707(2) 0.0219(10) Uani 1 1 d .
H47 H 1.0316 0.6336 0.769 0.026 Uiso 1 1 calc R
C2 C 0.7788(6) 0.1038(4) 0.6289(2) 0.0200(10) Uani 1 1 d .
C18 C 0.8990(8) -0.0554(5) 0.5952(3) 0.0433(16) Uani 1 1 d .
H18A H 0.9761 -0.0146 0.5769 0.065 Uiso 1 1 calc R
H18B H 0.8862 -0.1278 0.5706 0.065 Uiso 1 1 calc R
H18C H 0.9223 -0.0537 0.6416 0.065 Uiso 1 1 calc R
C7 C 0.7736(6) 0.4079(4) 0.9524(2) 0.0240(11) Uani 1 1 d .
C22 C 0.8865(8) 0.3830(7) 1.0564(3) 0.052(2) Uani 1 1 d .
H22A H 0.9545 0.4457 1.0565 0.077 Uiso 1 1 calc R
H22B H 0.9243 0.3216 1.0323 0.077 Uiso 1 1 calc R
H22C H 0.8702 0.3755 1.1019 0.077 Uiso 1 1 calc R
C33 C 0.1920(6) 0.3056(5) 0.5935(3) 0.0274(11) Uani 1 1 d .
H33 H 0.0919 0.2894 0.59 0.033 Uiso 1 1 calc R
C23 C 0.6398(10) 0.2964(6) 1.0226(3) 0.055(2) Uani 1 1 d .
H23A H 0.5516 0.3051 1.001 0.082 Uiso 1 1 calc R
H23B H 0.622 0.2883 1.0678 0.082 Uiso 1 1 calc R
H23C H 0.6751 0.2341 0.9982 0.082 Uiso 1 1 calc R
C10 C 0.8616(5) 0.2314(4) 0.7301(2) 0.0155(9) Uani 1 1 d .
C17 C 0.7237(11) -0.0154(6) 0.5171(3) 0.057(2) Uani 1 1 d .
H17A H 0.636 0.0144 0.5138 0.086 Uiso 1 1 calc R
H17B H 0.7098 -0.0884 0.4937 0.086 Uiso 1 1 calc R
H17C H 0.7999 0.024 0.4973 0.086 Uiso 1 1 calc R
C8 C 0.8331(6) 0.3326(4) 0.9084(2) 0.0211(10) Uani 1 1 d .
H8 H 0.856 0.2728 0.9228 0.025 Uiso 1 1 calc R
C3 C 0.7320(5) 0.1831(4) 0.6035(2) 0.0190(9) Uani 1 1 d .
H3 H 0.689 0.1675 0.5604 0.023 Uiso 1 1 calc R
C31 C 0.4045(5) 0.4177(4) 0.5792(2) 0.0215(10) Uani 1 1 d .
H31 H 0.4497 0.4791 0.5668 0.026 Uiso 1 1 calc R
C30 C 0.4860(5) 0.3502(4) 0.6024(2) 0.0174(9) Uani 1 1 d .
C37 C 0.4915(6) 0.4928(4) 0.7771(2) 0.0240(11) Uani 1 1 d .
H37 H 0.5333 0.4331 0.7813 0.029 Uiso 1 1 calc R
C24 C 0.7314(5) 0.3644(4) 0.5243(2) 0.0160(9) Uani 1 1 d .
C29 C 0.6394(6) 0.3186(4) 0.4708(2) 0.0229(10) Uani 1 1 d .
H29 H 0.5408 0.3047 0.4768 0.028 Uiso 1 1 calc R
C44 C 0.8642(7) 0.8716(4) 0.7782(3) 0.0279(12) Uani 1 1 d .
H44 H 0.8204 0.9325 0.7802 0.033 Uiso 1 1 calc R
C15 C 0.9470(6) 0.1652(4) 0.8275(2) 0.0234(10) Uani 1 1 d .
H15A H 0.9955 0.1862 0.871 0.035 Uiso 1 1 calc R
H15B H 1.0001 0.1177 0.7983 0.035 Uiso 1 1 calc R
H15C H 0.8515 0.1297 0.8316 0.035 Uiso 1 1 calc R
C35 C 0.4177(5) 0.2617(4) 0.6218(2) 0.0208(10) Uani 1 1 d .
H35 H 0.4715 0.216 0.638 0.025 Uiso 1 1 calc R
C43 C 0.8006(6) 0.7766(4) 0.7406(2) 0.0215(10) Uani 1 1 d .
H43 H 0.713 0.7743 0.7178 0.026 Uiso 1 1 calc R
C25 C 0.8746(6) 0.3867(4) 0.5138(2) 0.0231(10) Uani 1 1 d .
H25 H 0.9377 0.4206 0.5498 0.028 Uiso 1 1 calc R
C38 C 0.3651(6) 0.4794(5) 0.7411(3) 0.0294(12) Uani 1 1 d .
H38 H 0.32 0.4111 0.722 0.035 Uiso 1 1 calc R
C48 C 0.7511(6) 0.7136(4) 0.8985(3) 0.0272(11) Uani 1 1 d .
H48A H 0.8378 0.7079 0.9225 0.041 Uiso 1 1 calc R
H48B H 0.6789 0.7329 0.93 0.041 Uiso 1 1 calc R
H48C H 0.771 0.7672 0.8721 0.041 Uiso 1 1 calc R
C1 C 0.8395(6) 0.1306(4) 0.6934(2) 0.0207(10) Uani 1 1 d .
H1 H 0.8667 0.0765 0.7127 0.025 Uiso 1 1 calc R
C19 C 0.6459(8) -0.0752(5) 0.6183(4) 0.0463(17) Uani 1 1 d .
H19A H 0.5569 -0.0471 0.6151 0.069 Uiso 1 1 calc R
H19B H 0.67 -0.0735 0.6647 0.069 Uiso 1 1 calc R
H19C H 0.6353 -0.1474 0.5935 0.069 Uiso 1 1 calc R
C36 C 0.5590(6) 0.5907(4) 0.8072(2) 0.0219(10) Uani 1 1 d .
C46 C 1.0529(6) 0.7883(4) 0.8084(3) 0.0280(11) Uani 1 1 d .
H46 H 1.1405 0.791 0.8314 0.034 Uiso 1 1 calc R
C39 C 0.3045(6) 0.5647(5) 0.7329(3) 0.0342(14) Uani 1 1 d .
H39 H 0.2185 0.5553 0.7075 0.041 Uiso 1 1 calc R
C45 C 0.9913(7) 0.8774(4) 0.8126(3) 0.0319(13) Uani 1 1 d .
H45 H 1.0352 0.9418 0.8387 0.038 Uiso 1 1 calc R
C14 C 1.0899(6) 0.3122(4) 0.7909(2) 0.0221(10) Uani 1 1 d .
H14A H 1.0877 0.3746 0.7723 0.033 Uiso 1 1 calc R
H14B H 1.139 0.2623 0.7614 0.033 Uiso 1 1 calc R
H14C H 1.14 0.3318 0.8341 0.033 Uiso 1 1 calc R
C16 C 0.7634(7) -0.0093(4) 0.5899(3) 0.0279(12) Uani 1 1 d .
C40 C 0.3691(7) 0.6651(6) 0.7618(3) 0.0348(14) Uani 1 1 d .
H40 H 0.3281 0.7244 0.7561 0.042 Uiso 1 1 calc R
C32 C 0.2574(6) 0.3943(5) 0.5745(3) 0.0265(11) Uani 1 1 d .
H32 H 0.2022 0.4392 0.5584 0.032 Uiso 1 1 calc R
C41 C 0.4950(6) 0.6767(5) 0.7990(3) 0.0273(11) Uani 1 1 d .
H41 H 0.5385 0.7449 0.8194 0.033 Uiso 1 1 calc R
C102 C 0.978(2) 0.0473(13) 0.9929(9) 0.134(3) Uani 1 1 d U
H105 H 1.0326 0.0687 0.9563 0.161 Uiso 1 1 calc R
H106 H 0.9958 0.1047 1.0321 0.161 Uiso 1 1 calc R
C101 C 0.816(2) 0.0219(15) 0.9729(9) 0.135(3) Uani 1 1 d U
H104 H 0.7873 0.0847 0.9602 0.162 Uiso 1 1 calc R
H103 H 0.8044 -0.0339 0.9327 0.162 Uiso 1 1 calc R
C100 C 0.714(2) -0.0098(14) 1.0187(9) 0.136(3) Uani 1 1 d U
H100 H 0.6183 -0.0219 0.998 0.205 Uiso 1 1 calc R
H102 H 0.7184 0.0453 1.0584 0.205 Uiso 1 1 calc R
H101 H 0.7351 -0.0742 1.0306 0.205 Uiso 1 1 calc R
C111 C 0.360(3) 0.0670(18) 0.7421(12) 0.175(3) Uani 1 1 d U
H11A H 0.4434 0.0858 0.717 0.21 Uiso 1 1 calc R
H11B H 0.3064 0.1271 0.7487 0.21 Uiso 1 1 calc R
C113 C 0.503(3) 0.1523(19) 0.8372(11) 0.175(3) Uani 1 1 d U
H11C H 0.5334 0.1378 0.8798 0.21 Uiso 1 1 calc R
H11D H 0.5882 0.1636 0.8116 0.21 Uiso 1 1 calc R
C110 C 0.269(2) -0.0213(17) 0.6982(10) 0.175(4) Uani 1 1 d U
H11E H 0.2394 0.0011 0.6586 0.262 Uiso 1 1 calc R
H11F H 0.1855 -0.0433 0.7215 0.262 Uiso 1 1 calc R
H11G H 0.3227 -0.0799 0.6858 0.262 Uiso 1 1 calc R
C114 C 0.441(2) 0.2434(17) 0.8492(11) 0.175(4) Uani 1 1 d U
H11H H 0.5071 0.3001 0.8757 0.263 Uiso 1 1 calc R
H11I H 0.3542 0.2322 0.8731 0.263 Uiso 1 1 calc R
H11J H 0.4177 0.2618 0.8072 0.263 Uiso 1 1 calc R
C112 C 0.408(3) 0.060(2) 0.8009(12) 0.175(3) Uani 1 1 d U
H112 H 0.3229 0.0534 0.828 0.21 Uiso 1 1 calc R
C115 C 0.469(3) -0.0335(18) 0.7977(11) 0.175(4) Uani 1 1 d U
H11K H 0.5075 -0.0354 0.8415 0.263 Uiso 1 1 calc R
H11L H 0.5453 -0.0355 0.7665 0.263 Uiso 1 1 calc R
H11M H 0.3963 -0.094 0.783 0.263 Uiso 1 1 calc R
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'
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
C49 Pt1 C42 87.67(19) .
C49 Pt1 P1 91.63(14) .
C42 Pt1 P1 176.39(13) .
C49 Pt1 S1 172.68(14) .
C42 Pt1 S1 94.16(13) .
P1 Pt1 S1 86.09(4) .
C11 S1 C12 97.9(2) .
C11 S1 Pt1 107.45(15) .
C12 S1 Pt1 128.40(16) .
C4 P1 C30 104.8(2) .
C4 P1 C24 100.9(2) .
C30 P1 C24 103.8(2) .
C4 P1 Pt1 107.69(15) .
C30 P1 Pt1 118.91(16) .
C24 P1 Pt1 118.53(16) .
C36 B1 C48 121.6(5) .
C36 B1 C5 118.9(5) .
C48 B1 C5 117.6(5) .
C13 C12 C5 122.3(4) .
C13 C12 S1 117.2(3) .
C5 C12 S1 120.3(4) .
Pt1 C49 H49A 109.5 .
Pt1 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
Pt1 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C7 C6 C5 122.5(4) .
C7 C6 H6 118.8 .
C5 C6 H6 118.8 .
C27 C26 C25 119.9(5) .
C27 C26 H26 120 .
C25 C26 H26 120 .
C33 C34 C35 120.6(5) .
C33 C34 H34 119.7 .
C35 C34 H34 119.7 .
C43 C42 C47 115.4(5) .
C43 C42 Pt1 122.9(4) .
C47 C42 Pt1 121.7(4) .
C12 C5 C6 116.7(4) .
C12 C5 B1 131.7(4) .
C6 C5 B1 111.5(4) .
C26 C27 C28 119.6(5) .
C26 C27 H27 120.2 .
C28 C27 H27 120.2 .
C27 C28 C29 120.5(5) .
C27 C28 H28 119.7 .
C29 C28 H28 119.7 .
C4 C11 C10 121.4(4) .
C4 C11 S1 119.2(3) .
C10 C11 S1 119.3(3) .
C15 C9 C10 110.8(4) .
C15 C9 C14 107.3(4) .
C10 C9 C14 108.4(4) .
C15 C9 C13 112.0(4) .
C10 C9 C13 109.3(4) .
C14 C9 C13 108.9(4) .
C22 C20 C23 111.5(7) .
C22 C20 C21 106.9(5) .
C23 C20 C21 107.1(6) .
C22 C20 C7 110.6(5) .
C23 C20 C7 109.5(5) .
C21 C20 C7 111.2(5) .
C11 C4 C3 119.1(4) .
C11 C4 P1 118.7(3) .
C3 C4 P1 122.2(3) .
C8 C13 C12 118.2(4) .
C8 C13 C9 120.1(4) .
C12 C13 C9 121.6(4) .
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 .
C46 C47 C42 122.7(5) .
C46 C47 H47 118.7 .
C42 C47 H47 118.7 .
C3 C2 C1 117.0(4) .
C3 C2 C16 122.4(4) .
C1 C2 C16 120.6(4) .
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 .
C6 C7 C8 118.5(4) .
C6 C7 C20 122.7(5) .
C8 C7 C20 118.9(5) .
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 .
C34 C33 C32 120.5(5) .
C34 C33 H33 119.8 .
C32 C33 H33 119.8 .
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 .
C1 C10 C11 117.1(4) .
C1 C10 C9 123.5(4) .
C11 C10 C9 119.3(4) .
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 .
C13 C8 C7 121.8(5) .
C13 C8 H8 119.1 .
C7 C8 H8 119.1 .
C2 C3 C4 121.5(4) .
C2 C3 H3 119.2 .
C4 C3 H3 119.2 .
C32 C31 C30 119.9(5) .
C32 C31 H31 120.1 .
C30 C31 H31 120.1 .
C35 C30 C31 119.3(5) .
C35 C30 P1 123.8(4) .
C31 C30 P1 116.8(4) .
C38 C37 C36 121.9(5) .
C38 C37 H37 119 .
C36 C37 H37 119 .
C29 C24 C25 118.9(4) .
C29 C24 P1 123.7(4) .
C25 C24 P1 117.3(4) .
C24 C29 C28 119.8(5) .
C24 C29 H29 120.1 .
C28 C29 H29 120.1 .
C45 C44 C43 120.0(5) .
C45 C44 H44 120 .
C43 C44 H44 120 .
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 .
C34 C35 C30 120.0(5) .
C34 C35 H35 120 .
C30 C35 H35 120 .
C42 C43 C44 122.9(5) .
C42 C43 H43 118.5 .
C44 C43 H43 118.5 .
C26 C25 C24 121.1(5) .
C26 C25 H25 119.4 .
C24 C25 H25 119.4 .
C39 C38 C37 120.1(6) .
C39 C38 H38 120 .
C37 C38 H38 120 .
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 .
C10 C1 C2 123.5(4) .
C10 C1 H1 118.2 .
C2 C1 H1 118.2 .
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 .
C37 C36 C41 117.3(5) .
C37 C36 B1 122.3(5) .
C41 C36 B1 120.3(5) .
C45 C46 C47 120.3(5) .
C45 C46 H46 119.9 .
C47 C46 H46 119.9 .
C38 C39 C40 120.2(5) .
C38 C39 H39 119.9 .
C40 C39 H39 119.9 .
C46 C45 C44 118.8(5) .
C46 C45 H45 120.6 .
C44 C45 H45 120.6 .
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 .
C18 C16 C19 108.0(5) .
C18 C16 C17 109.6(6) .
C19 C16 C17 108.1(6) .
C18 C16 C2 110.9(5) .
C19 C16 C2 109.1(5) .
C17 C16 C2 110.9(5) .
C41 C40 C39 118.8(6) .
C41 C40 H40 120.6 .
C39 C40 H40 120.6 .
C33 C32 C31 119.8(5) .
C33 C32 H32 120.1 .
C31 C32 H32 120.1 .
C40 C41 C36 121.8(6) .
C40 C41 H41 119.1 .
C36 C41 H41 119.1 .
C102 C102 C101 107(2) 2_757
C102 C102 H105 110.3 2_757
C101 C102 H105 110.3 .
C102 C102 H106 110.3 2_757
C101 C102 H106 110.3 .
H105 C102 H106 108.6 .
C100 C101 C102 120.9(16) .
C100 C101 H104 107.1 .
C102 C101 H104 107.1 .
C100 C101 H103 107.1 .
C102 C101 H103 107.1 .
H104 C101 H103 106.8 .
C101 C100 H100 109.5 .
C101 C100 H102 109.5 .
H100 C100 H102 109.5 .
C101 C100 H101 109.5 .
H100 C100 H101 109.5 .
H102 C100 H101 109.5 .
C112 C111 C110 122(2) .
C112 C111 H11A 106.7 .
C110 C111 H11A 106.7 .
C112 C111 H11B 106.7 .
C110 C111 H11B 106.7 .
H11A C111 H11B 106.6 .
C114 C113 C112 114(2) .
C114 C113 H11C 108.8 .
C112 C113 H11C 108.8 .
C114 C113 H11D 108.8 .
C112 C113 H11D 108.8 .
H11C C113 H11D 107.7 .
C111 C110 H11E 109.5 .
C111 C110 H11F 109.5 .
H11E C110 H11F 109.5 .
C111 C110 H11G 109.5 .
H11E C110 H11G 109.5 .
H11F C110 H11G 109.5 .
C113 C114 H11H 109.5 .
C113 C114 H11I 109.5 .
H11H C114 H11I 109.5 .
C113 C114 H11J 109.5 .
H11H C114 H11J 109.5 .
H11I C114 H11J 109.5 .
C111 C112 C115 111(2) .
C111 C112 C113 116(2) .
C115 C112 C113 111(2) .
C111 C112 H112 105.8 .
C115 C112 H112 105.8 .
C113 C112 H112 105.8 .
C112 C115 H11K 109.5 .
C112 C115 H11L 109.5 .
H11K C115 H11L 109.5 .
C112 C115 H11M 109.5 .
H11K C115 H11M 109.5 .
H11L C115 H11M 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C49 2.066(5) .
Pt1 C42 2.093(5) .
Pt1 P1 2.2723(13) .
Pt1 S1 2.3203(12) .
S1 C11 1.782(4) .
S1 C12 1.790(4) .
P1 C4 1.815(5) .
P1 C30 1.825(5) .
P1 C24 1.827(5) .
B1 C36 1.561(8) .
B1 C48 1.565(8) .
B1 C5 1.588(8) .
C12 C13 1.396(7) .
C12 C5 1.407(6) .
C49 H49A 0.98 .
C49 H49B 0.98 .
C49 H49C 0.98 .
C6 C7 1.381(8) .
C6 C5 1.410(7) .
C6 H6 0.95 .
C26 C27 1.382(8) .
C26 C25 1.386(7) .
C26 H26 0.95 .
C34 C33 1.381(8) .
C34 C35 1.385(8) .
C34 H34 0.95 .
C42 C43 1.385(7) .
C42 C47 1.399(7) .
C27 C28 1.383(8) .
C27 H27 0.95 .
C28 C29 1.400(7) .
C28 H28 0.95 .
C11 C4 1.383(6) .
C11 C10 1.408(6) .
C9 C15 1.529(7) .
C9 C10 1.538(6) .
C9 C14 1.541(7) .
C9 C13 1.557(7) .
C20 C22 1.492(9) .
C20 C23 1.533(10) .
C20 C21 1.537(9) .
C20 C7 1.547(7) .
C4 C3 1.405(6) .
C13 C8 1.390(7) .
C21 H21A 0.98 .
C21 H21B 0.98 .
C21 H21C 0.98 .
C47 C46 1.390(7) .
C47 H47 0.95 .
C2 C3 1.386(7) .
C2 C1 1.409(7) .
C2 C16 1.537(7) .
C18 C16 1.517(9) .
C18 H18A 0.98 .
C18 H18B 0.98 .
C18 H18C 0.98 .
C7 C8 1.397(7) .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
C33 C32 1.383(8) .
C33 H33 0.95 .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C10 C1 1.382(7) .
C17 C16 1.536(8) .
C17 H17A 0.98 .
C17 H17B 0.98 .
C17 H17C 0.98 .
C8 H8 0.95 .
C3 H3 0.95 .
C31 C32 1.395(8) .
C31 C30 1.410(7) .
C31 H31 0.95 .
C30 C35 1.394(7) .
C37 C38 1.383(8) .
C37 C36 1.383(8) .
C37 H37 0.95 .
C24 C29 1.389(7) .
C24 C25 1.390(7) .
C29 H29 0.95 .
C44 C45 1.386(9) .
C44 C43 1.393(7) .
C44 H44 0.95 .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
C35 H35 0.95 .
C43 H43 0.95 .
C25 H25 0.95 .
C38 C39 1.375(9) .
C38 H38 0.95 .
C48 H48A 0.98 .
C48 H48B 0.98 .
C48 H48C 0.98 .
C1 H1 0.95 .
C19 C16 1.525(10) .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C36 C41 1.401(7) .
C46 C45 1.376(9) .
C46 H46 0.95 .
C39 C40 1.396(10) .
C39 H39 0.95 .
C45 H45 0.95 .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C40 C41 1.393(8) .
C40 H40 0.95 .
C32 H32 0.95 .
C41 H41 0.95 .
C102 C102 1.45(3) 2_757
C102 C101 1.58(2) .
C102 H105 0.99 .
C102 H106 0.99 .
C101 C100 1.45(2) .
C101 H104 0.99 .
C101 H103 0.99 .
C100 H100 0.98 .
C100 H102 0.98 .
C100 H101 0.98 .
C111 C112 1.32(3) .
C111 C110 1.49(3) .
C111 H11A 0.99 .
C111 H11B 0.99 .
C113 C114 1.39(3) .
C113 C112 1.47(3) .
C113 H11C 0.99 .
C113 H11D 0.99 .
C110 H11E 0.98 .
C110 H11F 0.98 .
C110 H11G 0.98 .
C114 H11H 0.98 .
C114 H11I 0.98 .
C114 H11J 0.98 .
C112 C115 1.43(3) .
C112 H112 1 .
C115 H11K 0.98 .
C115 H11L 0.98 .
C115 H11M 0.98 .
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
C42 Pt1 S1 C11 -174.7(2) .
P1 Pt1 S1 C11 1.67(16) .
C42 Pt1 S1 C12 69.5(2) .
P1 Pt1 S1 C12 -114.1(2) .
C49 Pt1 P1 C4 167.2(2) .
S1 Pt1 P1 C4 -5.79(16) .
C49 Pt1 P1 C30 -74.0(2) .
S1 Pt1 P1 C30 113.01(18) .
C49 Pt1 P1 C24 53.7(2) .
S1 Pt1 P1 C24 -119.33(18) .
C11 S1 C12 C13 42.1(4) .
Pt1 S1 C12 C13 161.9(3) .
C11 S1 C12 C5 -143.0(4) .
Pt1 S1 C12 C5 -23.2(5) .
C49 Pt1 C42 C43 35.2(4) .
S1 Pt1 C42 C43 -151.9(4) .
C49 Pt1 C42 C47 -143.8(4) .
S1 Pt1 C42 C47 29.1(4) .
C13 C12 C5 C6 -0.2(7) .
S1 C12 C5 C6 -174.8(4) .
C13 C12 C5 B1 -175.9(5) .
S1 C12 C5 B1 9.5(8) .
C7 C6 C5 C12 -1.8(8) .
C7 C6 C5 B1 174.7(5) .
C36 B1 C5 C12 66.8(8) .
C48 B1 C5 C12 -128.5(6) .
C36 B1 C5 C6 -109.0(5) .
C48 B1 C5 C6 55.6(6) .
C25 C26 C27 C28 -0.2(9) .
C26 C27 C28 C29 -0.3(9) .
C12 S1 C11 C4 139.1(4) .
Pt1 S1 C11 C4 4.6(4) .
C12 S1 C11 C10 -45.3(4) .
Pt1 S1 C11 C10 -179.8(3) .
C10 C11 C4 C3 -6.2(7) .
S1 C11 C4 C3 169.4(4) .
C10 C11 C4 P1 174.2(4) .
S1 C11 C4 P1 -10.3(5) .
C30 P1 C4 C11 -116.7(4) .
C24 P1 C4 C11 135.7(4) .
Pt1 P1 C4 C11 10.8(4) .
C30 P1 C4 C3 63.6(4) .
C24 P1 C4 C3 -44.0(4) .
Pt1 P1 C4 C3 -168.9(4) .
C5 C12 C13 C8 2.5(7) .
S1 C12 C13 C8 177.3(4) .
C5 C12 C13 C9 -175.3(4) .
S1 C12 C13 C9 -0.5(6) .
C15 C9 C13 C8 12.6(6) .
C10 C9 C13 C8 135.7(5) .
C14 C9 C13 C8 -106.0(5) .
C15 C9 C13 C12 -169.7(4) .
C10 C9 C13 C12 -46.5(6) .
C14 C9 C13 C12 71.8(5) .
C43 C42 C47 C46 -0.7(7) .
Pt1 C42 C47 C46 178.4(4) .
C5 C6 C7 C8 1.4(8) .
C5 C6 C7 C20 -178.9(5) .
C22 C20 C7 C6 -121.8(7) .
C23 C20 C7 C6 115.0(7) .
C21 C20 C7 C6 -3.2(8) .
C22 C20 C7 C8 57.8(8) .
C23 C20 C7 C8 -65.4(7) .
C21 C20 C7 C8 176.5(5) .
C35 C34 C33 C32 -1.2(8) .
C4 C11 C10 C1 3.4(7) .
S1 C11 C10 C1 -172.1(4) .
C4 C11 C10 C9 -179.2(4) .
S1 C11 C10 C9 5.2(6) .
C15 C9 C10 C1 -15.7(7) .
C14 C9 C10 C1 101.8(5) .
C13 C9 C10 C1 -139.5(5) .
C15 C9 C10 C11 167.1(4) .
C14 C9 C10 C11 -75.4(5) .
C13 C9 C10 C11 43.3(6) .
C12 C13 C8 C7 -2.9(7) .
C9 C13 C8 C7 174.9(5) .
C6 C7 C8 C13 1.0(8) .
C20 C7 C8 C13 -178.6(5) .
C1 C2 C3 C4 1.0(8) .
C16 C2 C3 C4 179.8(5) .
C11 C4 C3 C2 3.9(7) .
P1 C4 C3 C2 -176.5(4) .
C32 C31 C30 C35 -1.4(7) .
C32 C31 C30 P1 -178.0(4) .
C4 P1 C30 C35 3.8(4) .
C24 P1 C30 C35 109.2(4) .
Pt1 P1 C30 C35 -116.5(4) .
C4 P1 C30 C31 -179.8(4) .
C24 P1 C30 C31 -74.4(4) .
Pt1 P1 C30 C31 59.9(4) .
C4 P1 C24 C29 104.3(5) .
C30 P1 C24 C29 -4.0(5) .
Pt1 P1 C24 C29 -138.5(4) .
C4 P1 C24 C25 -71.3(4) .
C30 P1 C24 C25 -179.7(4) .
Pt1 P1 C24 C25 45.8(4) .
C25 C24 C29 C28 2.0(8) .
P1 C24 C29 C28 -173.6(4) .
C27 C28 C29 C24 -0.6(9) .
C33 C34 C35 C30 0.6(8) .
C31 C30 C35 C34 0.7(7) .
P1 C30 C35 C34 177.0(4) .
C47 C42 C43 C44 0.7(7) .
Pt1 C42 C43 C44 -178.4(4) .
C45 C44 C43 C42 -0.6(8) .
C27 C26 C25 C24 1.6(8) .
C29 C24 C25 C26 -2.5(8) .
P1 C24 C25 C26 173.4(4) .
C36 C37 C38 C39 1.7(8) .
C11 C10 C1 C2 1.8(8) .
C9 C10 C1 C2 -175.5(5) .
C3 C2 C1 C10 -3.9(8) .
C16 C2 C1 C10 177.3(5) .
C38 C37 C36 C41 -0.9(7) .
C38 C37 C36 B1 175.5(5) .
C48 B1 C36 C37 -165.5(5) .
C5 B1 C36 C37 -1.5(7) .
C48 B1 C36 C41 10.7(8) .
C5 B1 C36 C41 174.7(5) .
C42 C47 C46 C45 0.7(8) .
C37 C38 C39 C40 -1.1(8) .
C47 C46 C45 C44 -0.5(9) .
C43 C44 C45 C46 0.5(8) .
C3 C2 C16 C18 135.1(6) .
C1 C2 C16 C18 -46.2(7) .
C3 C2 C16 C19 -106.0(6) .
C1 C2 C16 C19 72.7(7) .
C3 C2 C16 C17 13.0(8) .
C1 C2 C16 C17 -168.3(6) .
C38 C39 C40 C41 -0.3(9) .
C34 C33 C32 C31 0.5(8) .
C30 C31 C32 C33 0.8(8) .
C39 C40 C41 C36 1.1(8) .
C37 C36 C41 C40 -0.5(8) .
B1 C36 C41 C40 -177.0(5) .
C102 C102 C101 C100 61(3) 2_757
C110 C111 C112 C115 48(4) .
C110 C111 C112 C113 177(2) .
C114 C113 C112 C111 60(3) .
C114 C113 C112 C115 -172(2) .
