#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/39/4323960.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_4323960
loop_
_publ_author_name
'Alan Shaver'
'Hélène Boily'
'Anne-Marie Lebuis'
_publ_contact_author
;
   Alan Shaver    Chemistry Department
                  McGill University
              801 Sherbrooke St. W.
                  Montreal, PQ   H3A 2K6
;
_publ_contact_author_email       shaver@omc.lan.mcgill.ca
_publ_contact_author_fax         '(514) 398-3797'
_publ_contact_author_phone       '(514) 398-6237'
_publ_section_title
;
 Modeling the Claus Reaction: Preparation of
 trans-Pt(PPh3)2(phthalimido)S(O)2SR
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6356
_journal_page_last               6357
_journal_paper_doi               10.1021/ic960617a
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C51.75 H42.5 N O4 P2 Pt S2 cl1.5'
_chemical_formula_weight         1116.74
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.790(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.212(4)
_cell_length_b                   13.996(2)
_cell_length_c                   17.789(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12.5
_cell_volume                     4869.0(15)
_computing_cell_refinement       TEXRAY
_computing_data_collection       TEXRAY
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEPII'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       'omega/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'nornal-focus sealed tube'
_diffrn_radiation_type           'Molybdemun k\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.133
_diffrn_reflns_av_sigmaI/netI    0.1609
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32688
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_T_max  0.997617
_exptl_absorpt_correction_T_min  0.772060
_exptl_absorpt_correction_type   'psi scans'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2230
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.887
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.887
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_obs          0.0629
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0516P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1281
_refine_ls_wR_factor_obs         0.1075
_reflns_number_observed          4409
_reflns_number_total             8585
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960617a.cif
_cod_data_source_block           shav12a_free2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4868.9(14)
_cod_original_formula_sum        'C51.75 H42.5 N O4 S2 P2 Pt cl1.5'
_cod_database_code               4323960
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt 0.23326(2) 0.01167(3) 0.08113(2) 0.03337(13) Uani 1 d . .
P1 P 0.30107(14) 0.0104(2) 0.0040(2) 0.0415(7) Uani 1 d . .
P2 P 0.18107(14) 0.0120(2) 0.1766(2) 0.0352(6) Uani 1 d . .
S1 S 0.2068(2) 0.1671(2) 0.0501(2) 0.0420(8) Uani 1 d . .
S2 S 0.0991(2) 0.1604(2) -0.0246(2) 0.0543(9) Uani 1 d . .
O1 O 0.2375(4) 0.2088(5) -0.0020(5) 0.055(2) Uani 1 d . .
O2 O 0.2146(4) 0.2242(5) 0.1212(4) 0.052(2) Uani 1 d . .
O3 O 0.1826(4) -0.1816(5) -0.0258(5) 0.053(2) Uani 1 d . .
O4 O 0.3316(4) -0.1339(6) 0.2373(5) 0.063(2) Uani 1 d . .
N1 N 0.2544(4) -0.1317(5) 0.1035(5) 0.031(2) Uani 1 d . .
C1 C 0.0928(6) 0.2470(7) -0.1045(7) 0.057(3) Uani 1 d . .
H1A H 0.1351(6) 0.2448(7) -0.1136(7) 0.069 Uiso 1 calc R .
H1B H 0.0563(6) 0.2268(7) -0.1547(7) 0.069 Uiso 1 calc R .
C2 C 0.0798(6) 0.3483(8) -0.0885(7) 0.049(3) Uani 1 d . .
C3 C 0.0537(6) 0.4107(10) -0.1519(8) 0.064(4) Uani 1 d . .
H3 H 0.0429(6) 0.3877(10) -0.2045(8) 0.077 Uiso 1 calc R .
C4 C 0.0423(6) 0.5063(11) -0.1423(9) 0.081(4) Uani 1 d . .
H4 H 0.0247(6) 0.5466(11) -0.1873(9) 0.097 Uiso 1 calc R .
C5 C 0.0574(7) 0.5402(9) -0.0658(10) 0.086(5) Uani 1 d . .
H5 H 0.0499(7) 0.6041(9) -0.0574(10) 0.103 Uiso 1 calc R .
C6 C 0.0839(8) 0.4784(9) -0.0006(9) 0.094(5) Uani 1 d . .
H6 H 0.0954(8) 0.5015(9) 0.0521(9) 0.113 Uiso 1 calc R .
C7 C 0.0936(7) 0.3838(8) -0.0119(8) 0.072(4) Uani 1 d . .
H7 H 0.1097(7) 0.3431(8) 0.0328(8) 0.086 Uiso 1 calc R .
C8 C 0.2224(6) -0.1982(8) 0.0449(7) 0.041(3) Uani 1 d . .
C9 C 0.2323(8) -0.3829(9) 0.0463(9) 0.084(5) Uani 1 d . .
H9 H 0.2039(8) -0.3915(9) -0.0082(9) 0.101 Uiso 1 calc R .
C10 C 0.2616(9) -0.4598(11) 0.0991(11) 0.106(6) Uani 1 d . .
H10 H 0.2510(9) -0.5218(11) 0.0795(11) 0.127 Uiso 1 calc R .
C11 C 0.3035(8) -0.4467(10) 0.1756(11) 0.091(5) Uani 1 d . .
H11 H 0.3229(8) -0.4999(10) 0.2076(11) 0.109 Uiso 1 calc R .
C12 C 0.3200(7) -0.3556(8) 0.2103(8) 0.070(4) Uani 1 d . .
H12 H 0.3487(7) -0.3469(8) 0.2647(8) 0.084 Uiso 1 calc R .
C13 C 0.2962(6) -0.1741(8) 0.1744(7) 0.045(3) Uani 1 d . .
C14 C 0.2916(6) -0.2802(7) 0.1598(7) 0.050(3) Uani 1 d . .
C15 C 0.2487(6) -0.2938(7) 0.0813(7) 0.044(3) Uani 1 d . .
C21 C 0.3372(6) -0.1048(8) -0.0030(8) 0.051(3) Uani 1 d . .
C22 C 0.3847(7) -0.1435(8) 0.0664(9) 0.065(4) Uani 1 d . .
H22 H 0.3995(7) -0.1093(8) 0.1150(9) 0.078 Uiso 1 calc R .
C23 C 0.4114(7) -0.2358(10) 0.0641(10) 0.072(4) Uani 1 d . .
H23 H 0.4450(7) -0.2611(10) 0.1108(10) 0.086 Uiso 1 calc R .
C24 C 0.3885(9) -0.2865(9) -0.0048(12) 0.085(5) Uani 1 d . .
H24 H 0.4044(9) -0.3485(9) -0.0046(12) 0.102 Uiso 1 calc R .
C25 C 0.3418(8) -0.2489(9) -0.0762(10) 0.076(5) Uani 1 d . .
H25 H 0.3280(8) -0.2836(9) -0.1245(10) 0.091 Uiso 1 calc R .
C26 C 0.3158(6) -0.1591(8) -0.0749(8) 0.052(3) Uani 1 d . .
H26 H 0.2834(6) -0.1339(8) -0.1226(8) 0.062 Uiso 1 calc R .
C31 C 0.3789(6) 0.0846(7) 0.0489(7) 0.042(3) Uani 1 d . .
C32 C 0.4291(6) 0.0773(9) 0.0194(8) 0.066(4) Uani 1 d . .
H32 H 0.4251(6) 0.0350(9) -0.0226(8) 0.079 Uiso 1 calc R .
C33 C 0.4864(7) 0.1348(9) 0.0537(10) 0.084(5) Uani 1 d . .
H33 H 0.5215(7) 0.1297(9) 0.0348(10) 0.100 Uiso 1 calc R .
C34 C 0.4930(8) 0.1977(10) 0.1137(12) 0.107(6) Uani 1 d . .
H34 H 0.5307(8) 0.2381(10) 0.1338(12) 0.128 Uiso 1 calc R .
C35 C 0.4419(8) 0.2008(11) 0.1448(11) 0.107(6) Uani 1 d . .
H35 H 0.4469(8) 0.2413(11) 0.1882(11) 0.128 Uiso 1 calc R .
C36 C 0.3850(7) 0.1454(9) 0.1126(8) 0.068(4) Uani 1 d . .
H36 H 0.3508(7) 0.1484(9) 0.1331(8) 0.082 Uiso 1 calc R .
C41 C 0.2555(7) 0.0487(8) -0.1009(7) 0.047(3) Uani 1 d . .
C42 C 0.2842(7) 0.1119(8) -0.1388(8) 0.060(4) Uani 1 d . .
H42 H 0.3278(7) 0.1367(8) -0.1113(8) 0.072 Uiso 1 calc R .
C43 C 0.2455(9) 0.1369(9) -0.2193(9) 0.084(5) Uani 1 d . .
H43 H 0.2626(9) 0.1828(9) -0.2443(9) 0.101 Uiso 1 calc R .
C44 C 0.1852(9) 0.0978(10) -0.2616(8) 0.084(6) Uani 1 d . .
H44 H 0.1630(9) 0.1102(10) -0.3171(8) 0.101 Uiso 1 calc R .
C45 C 0.1553(7) 0.0378(9) -0.2219(9) 0.075(4) Uani 1 d . .
H45 H 0.1110(7) 0.0152(9) -0.2491(9) 0.091 Uiso 1 calc R .
C46 C 0.1925(8) 0.0123(8) -0.1417(7) 0.069(4) Uani 1 d . .
H46 H 0.1740(8) -0.0303(8) -0.1157(7) 0.083 Uiso 1 calc R .
C51 C 0.1021(6) 0.0799(7) 0.1557(6) 0.037(3) Uani 1 d . .
C52 C 0.1042(6) 0.1764(7) 0.1781(7) 0.049(3) Uani 1 d . .
H52 H 0.1461(6) 0.2063(7) 0.2052(7) 0.059 Uiso 1 calc R .
C53 C 0.0442(7) 0.2269(8) 0.1599(6) 0.049(3) Uani 1 d . .
H53 H 0.0456(7) 0.2907(8) 0.1750(6) 0.059 Uiso 1 calc R .
C54 C -0.0165(6) 0.1833(8) 0.1201(7) 0.046(3) Uani 1 d . .
H54 H -0.0564(6) 0.2189(8) 0.1069(7) 0.055 Uiso 1 calc R .
C55 C -0.0216(6) 0.0895(7) 0.0986(7) 0.048(3) Uani 1 d . .
H55 H -0.0640(6) 0.0606(7) 0.0729(7) 0.058 Uiso 1 calc R .
C56 C 0.0386(6) 0.0380(7) 0.1160(6) 0.043(3) Uani 1 d . .
H56 H 0.0361(6) -0.0259(7) 0.1007(6) 0.052 Uiso 1 calc R .
C61 C 0.1565(5) -0.1099(7) 0.1950(7) 0.037(3) Uani 1 d . .
C62 C 0.1188(6) -0.1640(8) 0.1296(8) 0.057(4) Uani 1 d . .
H62 H 0.1092(6) -0.1415(8) 0.0771(8) 0.068 Uiso 1 calc R .
C63 C 0.0946(7) -0.2527(8) 0.1409(9) 0.072(4) Uani 1 d . .
H63 H 0.0671(7) -0.2883(8) 0.0960(9) 0.086 Uiso 1 calc R .
C64 C 0.1109(9) -0.2875(10) 0.2173(11) 0.098(6) Uani 1 d . .
H64 H 0.0951(9) -0.3473(10) 0.2248(11) 0.118 Uiso 1 calc R .
C65 C 0.1514(7) -0.2335(10) 0.2844(10) 0.078(5) Uani 1 d . .
H65 H 0.1629(7) -0.2578(10) 0.3367(10) 0.094 Uiso 1 calc R .
C66 C 0.1744(6) -0.1449(8) 0.2740(7) 0.057(3) Uani 1 d . .
H66 H 0.2014(6) -0.1088(8) 0.3188(7) 0.068 Uiso 1 calc R .
C71 C 0.2407(6) 0.0592(7) 0.2728(7) 0.042(3) Uani 1 d . .
C72 C 0.3077(7) 0.0787(9) 0.2854(8) 0.064(4) Uani 1 d . .
H72 H 0.3234(7) 0.0655(9) 0.2444(8) 0.076 Uiso 1 calc R .
C73 C 0.3525(7) 0.1180(11) 0.3589(9) 0.087(5) Uani 1 d . .
H73 H 0.3970(7) 0.1338(11) 0.3658(9) 0.105 Uiso 1 calc R .
C74 C 0.3309(9) 0.1328(10) 0.4190(9) 0.095(6) Uani 1 d . .
H74 H 0.3617(9) 0.1543(10) 0.4693(9) 0.114 Uiso 1 calc R .
C75 C 0.2647(9) 0.1168(9) 0.4082(8) 0.074(4) Uani 1 d . .
H75 H 0.2496(9) 0.1323(9) 0.4493(8) 0.089 Uiso 1 calc R .
C76 C 0.2211(7) 0.0785(8) 0.3379(7) 0.056(3) Uani 1 d . .
H76 H 0.1766(7) 0.0645(8) 0.3323(7) 0.067 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 Pt1 S1 177.2(2) . . y
N1 Pt1 P1 88.2(2) . . y
S1 Pt1 P1 90.83(11) . . y
N1 Pt1 P2 89.5(2) . . y
S1 Pt1 P2 91.88(10) . . y
P1 Pt1 P2 171.13(10) . . y
C21 P1 C41 105.2(5) . . ?
C21 P1 C31 101.4(5) . . ?
C41 P1 C31 108.0(5) . . ?
C21 P1 Pt1 114.8(4) . . ?
C41 P1 Pt1 113.4(4) . . ?
C31 P1 Pt1 113.0(4) . . ?
C71 P2 C51 104.5(5) . . ?
C71 P2 C61 108.1(5) . . ?
C51 P2 C61 102.5(5) . . ?
C71 P2 Pt1 109.3(4) . . ?
C51 P2 Pt1 120.1(3) . . ?
C61 P2 Pt1 111.6(3) . . ?
O1 S1 O2 114.2(5) . . y
O1 S1 S2 104.9(4) . . y
O2 S1 S2 107.3(3) . . y
O1 S1 Pt1 114.4(3) . . ?
O2 S1 Pt1 112.5(3) . . ?
S2 S1 Pt1 102.25(13) . . ?
C1 S2 S1 101.0(4) . . ?
C13 N1 C8 111.2(9) . . ?
C13 N1 Pt1 128.1(7) . . ?
C8 N1 Pt1 120.6(7) . . ?
C2 C1 S2 116.3(8) . . ?
C2 C1 H1A 108.2(7) . . ?
S2 C1 H1A 108.2(4) . . ?
C2 C1 H1B 108.2(6) . . ?
S2 C1 H1B 108.2(4) . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 C7 116.8(11) . . ?
C3 C2 C1 119.7(11) . . ?
C7 C2 C1 123.4(10) . . ?
C2 C3 C4 123.5(13) . . ?
C2 C3 H3 118.2(8) . . ?
C4 C3 H3 118.2(8) . . ?
C5 C4 C3 118.5(12) . . ?
C5 C4 H4 120.7(9) . . ?
C3 C4 H4 120.7(8) . . ?
C4 C5 C6 119.0(13) . . ?
C4 C5 H5 120.5(9) . . ?
C6 C5 H5 120.5(9) . . ?
C7 C6 C5 121.3(13) . . ?
C7 C6 H6 119.4(8) . . ?
C5 C6 H6 119.4(8) . . ?
C6 C7 C2 120.8(12) . . ?
C6 C7 H7 119.6(8) . . ?
C2 C7 H7 119.6(7) . . ?
O3 C8 N1 126.2(10) . . ?
O3 C8 C15 127.0(11) . . ?
N1 C8 C15 106.6(10) . . ?
C15 C9 C10 115.0(13) . . ?
C15 C9 H9 122.5(8) . . ?
C10 C9 H9 122.5(9) . . ?
C11 C10 C9 122.0(14) . . ?
C11 C10 H10 119.0(9) . . ?
C9 C10 H10 119.0(9) . . ?
C10 C11 C12 122.3(14) . . ?
C10 C11 H11 118.9(9) . . ?
C12 C11 H11 118.9(8) . . ?
C14 C12 C11 116.3(12) . . ?
C14 C12 H12 121.9(8) . . ?
C11 C12 H12 121.9(8) . . ?
O4 C13 N1 126.6(11) . . ?
O4 C13 C14 126.2(11) . . ?
N1 C13 C14 107.1(10) . . ?
C15 C14 C12 121.3(11) . . ?
C15 C14 C13 106.9(9) . . ?
C12 C14 C13 131.8(12) . . ?
C14 C15 C9 123.1(11) . . ?
C14 C15 C8 108.0(9) . . ?
C9 C15 C8 128.8(12) . . ?
C22 C21 C26 118.2(11) . . ?
C22 C21 P1 118.3(10) . . ?
C26 C21 P1 123.3(10) . . ?
C21 C22 C23 119.9(14) . . ?
C21 C22 H22 120.1(8) . . ?
C23 C22 H22 120.1(9) . . ?
C24 C23 C22 120.3(14) . . ?
C24 C23 H23 119.9(9) . . ?
C22 C23 H23 119.9(9) . . ?
C23 C24 C25 121.3(14) . . ?
C23 C24 H24 119.4(9) . . ?
C25 C24 H24 119.4(9) . . ?
C26 C25 C24 118.9(14) . . ?
C26 C25 H25 120.6(9) . . ?
C24 C25 H25 120.6(9) . . ?
C25 C26 C21 121.4(12) . . ?
C25 C26 H26 119.3(9) . . ?
C21 C26 H26 119.3(7) . . ?
C32 C31 C36 121.5(12) . . ?
C32 C31 P1 119.5(10) . . ?
C36 C31 P1 119.0(9) . . ?
C31 C32 C33 118.0(13) . . ?
C31 C32 H32 121.0(8) . . ?
C33 C32 H32 121.0(8) . . ?
C34 C33 C32 122.1(14) . . ?
C34 C33 H33 118.9(9) . . ?
C32 C33 H33 118.9(8) . . ?
C33 C34 C35 118.4(14) . . ?
C33 C34 H34 120.8(9) . . ?
C35 C34 H34 120.8(10) . . ?
C36 C35 C34 120.9(16) . . ?
C36 C35 H35 119.6(10) . . ?
C34 C35 H35 119.6(10) . . ?
C35 C36 C31 118.9(14) . . ?
C35 C36 H36 120.6(10) . . ?
C31 C36 H36 120.6(7) . . ?
C46 C41 C42 120.6(12) . . ?
C46 C41 P1 117.5(9) . . ?
C42 C41 P1 121.8(10) . . ?
C41 C42 C43 117.7(13) . . ?
C41 C42 H42 121.1(8) . . ?
C43 C42 H42 121.1(9) . . ?
C44 C43 C42 122.4(15) . . ?
C44 C43 H43 118.8(10) . . ?
C42 C43 H43 118.8(9) . . ?
C43 C44 C45 119.2(14) . . ?
C43 C44 H44 120.4(10) . . ?
C45 C44 H44 120.4(9) . . ?
C46 C45 C44 119.2(14) . . ?
C46 C45 H45 120.4(9) . . ?
C44 C45 H45 120.4(9) . . ?
C41 C46 C45 120.5(13) . . ?
C41 C46 H46 119.8(7) . . ?
C45 C46 H46 119.8(9) . . ?
C56 C51 C52 118.0(10) . . ?
C56 C51 P2 121.0(8) . . ?
C52 C51 P2 121.0(9) . . ?
C53 C52 C51 120.1(11) . . ?
C53 C52 H52 120.0(7) . . ?
C51 C52 H52 120.0(7) . . ?
C54 C53 C52 119.8(11) . . ?
C54 C53 H53 120.1(7) . . ?
C52 C53 H53 120.1(7) . . ?
C53 C54 C55 122.6(11) . . ?
C53 C54 H54 118.7(7) . . ?
C55 C54 H54 118.7(7) . . ?
C54 C55 C56 118.2(11) . . ?
C54 C55 H55 120.9(7) . . ?
C56 C55 H55 120.9(6) . . ?
C51 C56 C55 121.4(10) . . ?
C51 C56 H56 119.3(6) . . ?
C55 C56 H56 119.3(6) . . ?
C62 C61 C66 120.5(10) . . ?
C62 C61 P2 118.4(9) . . ?
C66 C61 P2 121.1(9) . . ?
C61 C62 C63 120.2(13) . . ?
C61 C62 H62 119.9(7) . . ?
C63 C62 H62 119.9(9) . . ?
C64 C63 C62 120.0(14) . . ?
C64 C63 H63 120.0(9) . . ?
C62 C63 H63 120.0(9) . . ?
C63 C64 C65 119.9(13) . . ?
C63 C64 H64 120.1(9) . . ?
C65 C64 H64 120.1(8) . . ?
C66 C65 C64 120.6(14) . . ?
C66 C65 H65 119.7(9) . . ?
C64 C65 H65 119.7(8) . . ?
C65 C66 C61 118.7(13) . . ?
C65 C66 H66 120.6(9) . . ?
C61 C66 H66 120.6(7) . . ?
C72 C71 C76 116.5(11) . . ?
C72 C71 P2 121.6(9) . . ?
C76 C71 P2 121.9(9) . . ?
C71 C72 C73 120.9(12) . . ?
C71 C72 H72 119.5(7) . . ?
C73 C72 H72 119.5(9) . . ?
C74 C73 C72 119.5(15) . . ?
C74 C73 H73 120.3(10) . . ?
C72 C73 H73 120.3(9) . . ?
C73 C74 C75 121.2(15) . . ?
C73 C74 H74 119.4(10) . . ?
C75 C74 H74 119.4(9) . . ?
C76 C75 C74 119.8(13) . . ?
C76 C75 H75 120.1(9) . . ?
C74 C75 H75 120.1(9) . . ?
C75 C76 C71 121.9(13) . . ?
C75 C76 H76 119.1(9) . . ?
C71 C76 H76 119.1(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.061(7) . y
Pt1 S1 2.261(3) . y
Pt1 P1 2.341(3) . y
Pt1 P2 2.360(2) . y
P1 C21 1.811(11) . ?
P1 C41 1.818(12) . ?
P1 C31 1.849(11) . ?
P2 C71 1.814(11) . ?
P2 C51 1.835(11) . ?
P2 C61 1.850(10) . ?
S1 O1 1.446(7) . y
S1 O2 1.451(7) . y
S1 S2 2.154(4) . y
S2 C1 1.834(10) . ?
O3 C8 1.235(12) . ?
O4 C13 1.218(12) . ?
N1 C13 1.364(12) . ?
N1 C8 1.367(13) . ?
C1 C2 1.493(13) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 C3 1.364(14) . ?
C2 C7 1.371(15) . ?
C3 C4 1.38(2) . ?
C3 H3 0.93 . ?
C4 C5 1.36(2) . ?
C4 H4 0.93 . ?
C5 C6 1.38(2) . ?
C5 H5 0.93 . ?
C6 C7 1.366(15) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
C8 C15 1.497(14) . ?
C9 C15 1.377(15) . ?
C9 C10 1.40(2) . ?
C9 H9 0.93 . ?
C10 C11 1.32(2) . ?
C10 H10 0.93 . ?
C11 C12 1.40(2) . ?
C11 H11 0.93 . ?
C12 C14 1.365(14) . ?
C12 H12 0.93 . ?
C13 C14 1.503(15) . ?
C14 C15 1.353(14) . ?
C21 C22 1.37(2) . ?
C21 C26 1.402(15) . ?
C22 C23 1.42(2) . ?
C22 H22 0.93 . ?
C23 C24 1.33(2) . ?
C23 H23 0.93 . ?
C24 C25 1.38(2) . ?
C24 H24 0.93 . ?
C25 C26 1.376(15) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C31 C32 1.363(14) . ?
C31 C36 1.382(15) . ?
C32 C33 1.39(2) . ?
C32 H32 0.93 . ?
C33 C34 1.35(2) . ?
C33 H33 0.93 . ?
C34 C35 1.39(2) . ?
C34 H34 0.93 . ?
C35 C36 1.36(2) . ?
C35 H35 0.93 . ?
C36 H36 0.93 . ?
C41 C46 1.35(2) . ?
C41 C42 1.387(14) . ?
C42 C43 1.39(2) . ?
C42 H42 0.93 . ?
C43 C44 1.33(2) . ?
C43 H43 0.93 . ?
C44 C45 1.40(2) . ?
C44 H44 0.93 . ?
C45 C46 1.38(2) . ?
C45 H45 0.93 . ?
C46 H46 0.93 . ?
C51 C56 1.385(14) . ?
C51 C52 1.403(13) . ?
C52 C53 1.381(14) . ?
C52 H52 0.93 . ?
C53 C54 1.351(14) . ?
C53 H53 0.93 . ?
C54 C55 1.361(13) . ?
C54 H54 0.93 . ?
C55 C56 1.392(14) . ?
C55 H55 0.93 . ?
C56 H56 0.93 . ?
C61 C62 1.358(14) . ?
C61 C66 1.395(14) . ?
C62 C63 1.387(15) . ?
C62 H62 0.93 . ?
C63 C64 1.36(2) . ?
C63 H63 0.93 . ?
C64 C65 1.39(2) . ?
C64 H64 0.93 . ?
C65 C66 1.37(2) . ?
C65 H65 0.93 . ?
C66 H66 0.93 . ?
C71 C72 1.378(15) . ?
C71 C76 1.400(14) . ?
C72 C73 1.40(2) . ?
C72 H72 0.93 . ?
C73 C74 1.33(2) . ?
C73 H73 0.93 . ?
C74 C75 1.36(2) . ?
C74 H74 0.93 . ?
C75 C76 1.35(2) . ?
C75 H75 0.93 . ?
C76 H76 0.93 . ?
