#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:01:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179227 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314794.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_4314794
loop_
_publ_author_name
'Alexander M. Spokoyny'
'Mari S. Rosen'
'Pirmin A. Ulmann'
'Charlotte Stern'
'Chad A. Mirkin'
_publ_section_title
;
 Selective Formation of Heteroligated Pt(II) Complexes with Bidentate
 Phosphine-Thioether (P,S) and Phosphine-Selenoether (P,Se) Ligands via
 the Halide-Induced Ligand Rearrangement Reaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1577
_journal_page_last               1586
_journal_paper_doi               10.1021/ic901991w
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C36 H38 B2 Cl2 F8 P2 Pt Se2'
_chemical_formula_weight         1130.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.7880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.7059(6)
_cell_length_b                   13.6290(2)
_cell_length_c                   17.2281(3)
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.24
_cell_volume                     7971.7(2)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0977
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            111134
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    5.626
_exptl_absorpt_correction_T_max  0.4980
_exptl_absorpt_correction_T_min  0.2435
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.243
_refine_diff_density_min         -2.008
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         11614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0615P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                8609
_reflns_number_total             11614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901991w_si_001_2.cif
_cod_data_source_block           compound_5b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314794
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Pt1 Pt 0.624262(4) 0.668371(12) 0.528987(9) 0.01909(6) Uani 1 1 d . . .
Se1 Se 0.574597(11) 0.63609(3) 0.58343(3) 0.02113(9) Uani 1 1 d . . .
Se2 Se 0.674607(12) 0.60204(4) 0.66472(3) 0.02832(11) Uani 1 1 d . . .
P1 P 0.57436(3) 0.73758(8) 0.41269(6) 0.0193(2) Uani 1 1 d . . .
P2 P 0.67217(3) 0.66584(8) 0.48285(7) 0.0207(2) Uani 1 1 d . . .
F1 F 0.54068(8) 0.3052(2) 0.42829(18) 0.0348(6) Uani 1 1 d . . .
F2 F 0.57421(9) 0.4440(2) 0.49444(19) 0.0488(8) Uani 1 1 d . . .
F3 F 0.55051(8) 0.4281(2) 0.35030(17) 0.0356(6) Uani 1 1 d . . .
F4 F 0.50810(9) 0.4503(2) 0.4099(2) 0.0444(7) Uani 1 1 d . . .
F5 F 0.75658(14) 0.2587(3) 0.7273(3) 0.0891(14) Uani 1 1 d . . .
F6 F 0.81027(10) 0.3395(3) 0.8301(3) 0.0691(12) Uani 1 1 d . . .
F7 F 0.78263(16) 0.3826(4) 0.6858(4) 0.1116(18) Uani 1 1 d . . .
F8 F 0.75178(12) 0.4116(4) 0.7717(4) 0.117(2) Uani 1 1 d . . .
C1 C 0.57879(12) 0.7380(3) 0.6653(3) 0.0232(9) Uani 1 1 d . . .
C2 C 0.55417(12) 0.7304(4) 0.7058(3) 0.0274(9) Uani 1 1 d . . .
H2 H 0.5353 0.6791 0.6911 0.033 Uiso 1 1 calc R . .
C3 C 0.55760(14) 0.7999(4) 0.7688(3) 0.0327(10) Uani 1 1 d . . .
H3 H 0.5406 0.7965 0.7964 0.039 Uiso 1 1 calc R . .
C4 C 0.58528(15) 0.8725(4) 0.7905(3) 0.0349(11) Uani 1 1 d . . .
H4 H 0.5876 0.9193 0.8333 0.042 Uiso 1 1 calc R . .
C5 C 0.60983(16) 0.8776(4) 0.7502(3) 0.0427(13) Uani 1 1 d . . .
H5 H 0.6288 0.9288 0.7653 0.051 Uiso 1 1 calc R . .
C6 C 0.60740(14) 0.8096(4) 0.6881(3) 0.0357(11) Uani 1 1 d . . .
H6 H 0.6250 0.8124 0.6620 0.043 Uiso 1 1 calc R . .
C7 C 0.52506(12) 0.6756(3) 0.4840(3) 0.0243(9) Uani 1 1 d . . .
H7A H 0.5036 0.6306 0.4791 0.029 Uiso 1 1 calc R . .
H7B H 0.5177 0.7428 0.4936 0.029 Uiso 1 1 calc R . .
C8 C 0.52993(12) 0.6732(3) 0.4008(3) 0.0229(9) Uani 1 1 d . . .
H8A H 0.5067 0.7041 0.3540 0.027 Uiso 1 1 calc R . .
H8B H 0.5313 0.6042 0.3844 0.027 Uiso 1 1 calc R . .
C9 C 0.56555(12) 0.8641(3) 0.4305(3) 0.0231(8) Uani 1 1 d . . .
C10 C 0.59430(13) 0.9192(3) 0.4938(3) 0.0276(9) Uani 1 1 d . . .
H10 H 0.6195 0.8914 0.5277 0.033 Uiso 1 1 calc R . .
C11 C 0.58628(15) 1.0169(4) 0.5082(3) 0.0369(11) Uani 1 1 d . . .
H11 H 0.6060 1.0540 0.5528 0.044 Uiso 1 1 calc R . .
C12 C 0.55088(15) 1.0587(4) 0.4595(3) 0.0345(11) Uani 1 1 d . . .
H12 H 0.5460 1.1250 0.4689 0.041 Uiso 1 1 calc R . .
C13 C 0.52124(15) 1.0028(4) 0.3946(3) 0.0385(12) Uani 1 1 d . . .
H13 H 0.4963 1.0314 0.3606 0.046 Uiso 1 1 calc R . .
C14 C 0.52837(13) 0.9074(3) 0.3805(3) 0.0299(10) Uani 1 1 d . . .
H14 H 0.5083 0.8702 0.3368 0.036 Uiso 1 1 calc R . .
C15 C 0.57363(10) 0.7325(3) 0.3071(2) 0.0202(8) Uani 1 1 d . . .
C16 C 0.57026(11) 0.6412(4) 0.2666(3) 0.0258(9) Uani 1 1 d . . .
H16 H 0.5682 0.5830 0.2946 0.031 Uiso 1 1 calc R . .
C17 C 0.56999(12) 0.6358(4) 0.1866(3) 0.0288(10) Uani 1 1 d . . .
H17 H 0.5675 0.5737 0.1595 0.035 Uiso 1 1 calc R . .
C18 C 0.57336(12) 0.7200(4) 0.1452(3) 0.0317(11) Uani 1 1 d . . .
H18 H 0.5734 0.7158 0.0902 0.038 Uiso 1 1 calc R . .
C19 C 0.57668(12) 0.8108(4) 0.1847(3) 0.0313(11) Uani 1 1 d . . .
H19 H 0.5788 0.8688 0.1565 0.038 Uiso 1 1 calc R . .
C20 C 0.57687(12) 0.8168(3) 0.2657(3) 0.0274(10) Uani 1 1 d . . .
H20 H 0.5792 0.8788 0.2926 0.033 Uiso 1 1 calc R . .
C21 C 0.67478(11) 0.7603(3) 0.4116(3) 0.0249(9) Uani 1 1 d . . .
C22 C 0.67216(12) 0.7400(4) 0.3313(3) 0.0290(10) Uani 1 1 d . . .
H22 H 0.6681 0.6742 0.3109 0.035 Uiso 1 1 calc R . .
C23 C 0.67535(13) 0.8138(4) 0.2795(3) 0.0382(13) Uani 1 1 d . . .
H23 H 0.6737 0.7984 0.2242 0.046 Uiso 1 1 calc R . .
C24 C 0.68090(13) 0.9085(4) 0.3077(4) 0.0372(12) Uani 1 1 d . . .
H24 H 0.6829 0.9589 0.2718 0.045 Uiso 1 1 calc R . .
C25 C 0.68363(13) 0.9319(4) 0.3890(4) 0.0391(12) Uani 1 1 d . . .
H25 H 0.6877 0.9979 0.4086 0.047 Uiso 1 1 calc R . .
C26 C 0.68025(13) 0.8572(3) 0.4416(3) 0.0306(10) Uani 1 1 d . . .
H26 H 0.6817 0.8722 0.4967 0.037 Uiso 1 1 calc R . .
C27 C 0.67312(12) 0.5487(3) 0.4347(3) 0.0238(9) Uani 1 1 d . . .
C28 C 0.64185(12) 0.4826(3) 0.4135(3) 0.0247(9) Uani 1 1 d . . .
H28 H 0.6196 0.5001 0.4227 0.030 Uiso 1 1 calc R . .
C29 C 0.64336(14) 0.3915(4) 0.3789(3) 0.0318(10) Uani 1 1 d . . .
H29 H 0.6218 0.3474 0.3633 0.038 Uiso 1 1 calc R . .
C30 C 0.67577(15) 0.3649(4) 0.3671(3) 0.0341(11) Uani 1 1 d . . .
H30 H 0.6767 0.3022 0.3441 0.041 Uiso 1 1 calc R . .
C31 C 0.70726(14) 0.4296(4) 0.3887(3) 0.0355(11) Uani 1 1 d . . .
H31 H 0.7297 0.4106 0.3807 0.043 Uiso 1 1 calc R . .
C32 C 0.70604(13) 0.5208(4) 0.4216(3) 0.0307(10) Uani 1 1 d . . .
H32 H 0.7274 0.5651 0.4354 0.037 Uiso 1 1 calc R . .
C33 C 0.71931(12) 0.6723(3) 0.5776(3) 0.0270(10) Uani 1 1 d . . .
H33A H 0.7410 0.6629 0.5605 0.032 Uiso 1 1 calc R . .
H33B H 0.7225 0.7376 0.6049 0.032 Uiso 1 1 calc R . .
C34 C 0.72114(12) 0.5927(4) 0.6414(3) 0.0269(9) Uani 1 1 d . . .
H34A H 0.7454 0.6008 0.6958 0.032 Uiso 1 1 calc R . .
H34B H 0.7220 0.5273 0.6172 0.032 Uiso 1 1 calc R . .
C35 C 0.66094(16) 0.4653(4) 0.6576(4) 0.0509(15) Uani 1 1 d . . .
H35A H 0.6550 0.4407 0.5998 0.076 Uiso 1 1 calc R . .
H35B H 0.6378 0.4572 0.6688 0.076 Uiso 1 1 calc R . .
H35C H 0.6831 0.4283 0.7005 0.076 Uiso 1 1 calc R . .
B1 B 0.54332(16) 0.4058(4) 0.4196(4) 0.0310(11) Uani 1 1 d . . .
B2 B 0.7753(2) 0.3505(6) 0.7511(6) 0.059(2) Uani 1 1 d . . .
Cl1 Cl 0.63890(5) 0.24026(11) 0.53223(10) 0.0533(4) Uani 1 1 d . . .
Cl2 Cl 0.69174(5) 0.07146(12) 0.59331(11) 0.0578(4) Uani 1 1 d . . .
C36 C 0.68429(18) 0.1940(5) 0.5468(4) 0.0530(15) Uani 1 1 d . . .
H36A H 0.7055 0.2380 0.5855 0.064 Uiso 1 1 calc R . .
H36B H 0.6855 0.1915 0.4907 0.064 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 0.0000 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'
Se Se -0.0929 2.2259 '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'
Cl Cl 0.1484 0.1585 '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
P2 Pt1 P1 100.23(4) . . ?
P2 Pt1 Se2 85.67(3) . . ?
P1 Pt1 Se2 173.32(3) . . ?
P2 Pt1 Se1 168.71(3) . . ?
P1 Pt1 Se1 86.27(3) . . ?
Se2 Pt1 Se1 88.425(14) . . ?
C1 Se1 C7 100.48(18) . . ?
C1 Se1 Pt1 108.27(13) . . ?
C7 Se1 Pt1 102.04(12) . . ?
C35 Se2 C34 99.3(2) . . ?
C35 Se2 Pt1 102.78(17) . . ?
C34 Se2 Pt1 102.58(12) . . ?
C9 P1 C15 106.5(2) . . ?
C9 P1 C8 104.5(2) . . ?
C15 P1 C8 104.93(19) . . ?
C9 P1 Pt1 112.89(14) . . ?
C15 P1 Pt1 121.01(13) . . ?
C8 P1 Pt1 105.51(14) . . ?
C27 P2 C21 107.4(2) . . ?
C27 P2 C33 104.3(2) . . ?
C21 P2 C33 104.7(2) . . ?
C27 P2 Pt1 110.63(14) . . ?
C21 P2 Pt1 120.87(14) . . ?
C33 P2 Pt1 107.53(15) . . ?
C6 C1 C2 121.4(4) . . ?
C6 C1 Se1 121.4(3) . . ?
C2 C1 Se1 116.9(3) . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 118.3(4) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C8 C7 Se1 110.7(3) . . ?
C8 C7 H7A 109.5 . . ?
Se1 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
Se1 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 P1 111.4(3) . . ?
C7 C8 H8A 109.3 . . ?
P1 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
P1 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C14 118.9(4) . . ?
C10 C9 P1 121.0(3) . . ?
C14 C9 P1 120.1(3) . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 119.4(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C20 C15 C16 119.2(4) . . ?
C20 C15 P1 121.3(3) . . ?
C16 C15 P1 119.5(3) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.5(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.1(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.2(4) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C26 119.8(4) . . ?
C22 C21 P2 122.6(4) . . ?
C26 C21 P2 117.6(4) . . ?
C21 C22 C23 121.0(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.6(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 119.0(5) . . ?
C21 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C32 119.1(4) . . ?
C28 C27 P2 120.4(3) . . ?
C32 C27 P2 120.5(3) . . ?
C29 C28 C27 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.2(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C34 C33 P2 109.5(3) . . ?
C34 C33 H33A 109.8 . . ?
P2 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
P2 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 Se2 109.7(3) . . ?
C33 C34 H34A 109.7 . . ?
Se2 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
Se2 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
Se2 C35 H35A 109.5 . . ?
Se2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Se2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F3 B1 F1 111.4(4) . . ?
F3 B1 F4 109.7(4) . . ?
F1 B1 F4 109.4(4) . . ?
F3 B1 F2 108.5(4) . . ?
F1 B1 F2 109.6(4) . . ?
F4 B1 F2 108.1(4) . . ?
F7 B2 F8 114.3(7) . . ?
F7 B2 F5 107.8(7) . . ?
F8 B2 F5 108.6(6) . . ?
F7 B2 F6 112.9(6) . . ?
F8 B2 F6 104.4(7) . . ?
F5 B2 F6 108.8(6) . . ?
Cl1 C36 Cl2 110.5(3) . . ?
Cl1 C36 H36A 109.5 . . ?
Cl2 C36 H36A 109.5 . . ?
Cl1 C36 H36B 109.5 . . ?
Cl2 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
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 P2 2.2684(10) . ?
Pt1 P1 2.2725(10) . ?
Pt1 Se2 2.4550(4) . ?
Pt1 Se1 2.4716(4) . ?
Se1 C1 1.937(4) . ?
Se1 C7 1.982(4) . ?
Se2 C35 1.923(6) . ?
Se2 C34 1.967(4) . ?
P1 C9 1.807(5) . ?
P1 C15 1.809(4) . ?
P1 C8 1.822(4) . ?
P2 C27 1.807(5) . ?
P2 C21 1.811(4) . ?
P2 C33 1.818(4) . ?
F1 B1 1.387(6) . ?
F2 B1 1.409(6) . ?
F3 B1 1.368(6) . ?
F4 B1 1.403(6) . ?
F5 B2 1.407(9) . ?
F6 B2 1.433(8) . ?
F7 B2 1.345(10) . ?
F8 B2 1.371(9) . ?
C1 C6 1.379(6) . ?
C1 C2 1.386(6) . ?
C2 C3 1.403(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.523(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.379(6) . ?
C9 C14 1.416(6) . ?
C10 C11 1.412(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.355(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.412(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.385(6) . ?
C15 C16 1.404(6) . ?
C16 C17 1.376(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.373(6) . ?
C21 C26 1.399(7) . ?
C22 C23 1.384(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.363(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.400(6) . ?
C27 C32 1.407(6) . ?
C28 C29 1.389(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.524(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Cl1 C36 1.736(6) . ?
Cl2 C36 1.820(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
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
P2 Pt1 Se1 C1 135.93(19) . . . . ?
P1 Pt1 Se1 C1 -98.42(13) . . . . ?
Se2 Pt1 Se1 C1 77.50(13) . . . . ?
P2 Pt1 Se1 C7 -118.63(19) . . . . ?
P1 Pt1 Se1 C7 7.01(14) . . . . ?
Se2 Pt1 Se1 C7 -177.06(13) . . . . ?
P2 Pt1 Se2 C35 -102.6(2) . . . . ?
P1 Pt1 Se2 C35 105.3(3) . . . . ?
Se1 Pt1 Se2 C35 67.81(19) . . . . ?
P2 Pt1 Se2 C34 0.21(15) . . . . ?
P1 Pt1 Se2 C34 -151.9(3) . . . . ?
Se1 Pt1 Se2 C34 170.59(15) . . . . ?
P2 Pt1 P1 C9 -105.24(15) . . . . ?
Se2 Pt1 P1 C9 46.5(3) . . . . ?
Se1 Pt1 P1 C9 84.06(15) . . . . ?
P2 Pt1 P1 C15 22.63(17) . . . . ?
Se2 Pt1 P1 C15 174.4(3) . . . . ?
Se1 Pt1 P1 C15 -148.07(17) . . . . ?
P2 Pt1 P1 C8 141.23(15) . . . . ?
Se2 Pt1 P1 C8 -67.0(3) . . . . ?
Se1 Pt1 P1 C8 -29.46(15) . . . . ?
P1 Pt1 P2 C27 -94.58(15) . . . . ?
Se2 Pt1 P2 C27 88.58(14) . . . . ?
Se1 Pt1 P2 C27 29.9(2) . . . . ?
P1 Pt1 P2 C21 32.12(18) . . . . ?
Se2 Pt1 P2 C21 -144.71(17) . . . . ?
Se1 Pt1 P2 C21 156.62(19) . . . . ?
P1 Pt1 P2 C33 152.06(16) . . . . ?
Se2 Pt1 P2 C33 -24.77(16) . . . . ?
Se1 Pt1 P2 C33 -83.4(2) . . . . ?
C7 Se1 C1 C6 -109.9(4) . . . . ?
Pt1 Se1 C1 C6 -3.3(4) . . . . ?
C7 Se1 C1 C2 75.9(4) . . . . ?
Pt1 Se1 C1 C2 -177.5(3) . . . . ?
C6 C1 C2 C3 2.6(7) . . . . ?
Se1 C1 C2 C3 176.8(3) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C3 C4 C5 C6 -0.7(9) . . . . ?
C2 C1 C6 C5 -3.1(8) . . . . ?
Se1 C1 C6 C5 -177.0(4) . . . . ?
C4 C5 C6 C1 2.1(8) . . . . ?
C1 Se1 C7 C8 133.4(3) . . . . ?
Pt1 Se1 C7 C8 22.0(3) . . . . ?
Se1 C7 C8 P1 -49.1(4) . . . . ?
C9 P1 C8 C7 -65.2(3) . . . . ?
C15 P1 C8 C7 -177.1(3) . . . . ?
Pt1 P1 C8 C7 54.1(3) . . . . ?
C15 P1 C9 C10 -113.9(4) . . . . ?
C8 P1 C9 C10 135.4(4) . . . . ?
Pt1 P1 C9 C10 21.2(4) . . . . ?
C15 P1 C9 C14 67.6(4) . . . . ?
C8 P1 C9 C14 -43.2(4) . . . . ?
Pt1 P1 C9 C14 -157.3(3) . . . . ?
C14 C9 C10 C11 0.5(7) . . . . ?
P1 C9 C10 C11 -178.1(3) . . . . ?
C9 C10 C11 C12 -1.4(7) . . . . ?
C10 C11 C12 C13 1.5(8) . . . . ?
C11 C12 C13 C14 -0.7(8) . . . . ?
C12 C13 C14 C9 -0.2(7) . . . . ?
C10 C9 C14 C13 0.3(7) . . . . ?
P1 C9 C14 C13 178.9(4) . . . . ?
C9 P1 C15 C20 16.0(4) . . . . ?
C8 P1 C15 C20 126.4(3) . . . . ?
Pt1 P1 C15 C20 -114.7(3) . . . . ?
C9 P1 C15 C16 -164.9(3) . . . . ?
C8 P1 C15 C16 -54.5(3) . . . . ?
Pt1 P1 C15 C16 64.4(3) . . . . ?
C20 C15 C16 C17 -0.3(6) . . . . ?
P1 C15 C16 C17 -179.5(3) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C17 C18 C19 C20 0.4(6) . . . . ?
C16 C15 C20 C19 0.1(6) . . . . ?
P1 C15 C20 C19 179.3(3) . . . . ?
C18 C19 C20 C15 -0.2(6) . . . . ?
C27 P2 C21 C22 8.2(4) . . . . ?
C33 P2 C21 C22 118.7(4) . . . . ?
Pt1 P2 C21 C22 -120.0(3) . . . . ?
C27 P2 C21 C26 -170.9(3) . . . . ?
C33 P2 C21 C26 -60.4(4) . . . . ?
Pt1 P2 C21 C26 61.0(3) . . . . ?
C26 C21 C22 C23 0.8(6) . . . . ?
P2 C21 C22 C23 -178.2(3) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C22 C21 C26 C25 -1.0(6) . . . . ?
P2 C21 C26 C25 178.0(3) . . . . ?
C24 C25 C26 C21 0.9(6) . . . . ?
C21 P2 C27 C28 -120.4(3) . . . . ?
C33 P2 C27 C28 128.8(4) . . . . ?
Pt1 P2 C27 C28 13.4(4) . . . . ?
C21 P2 C27 C32 62.4(4) . . . . ?
C33 P2 C27 C32 -48.4(4) . . . . ?
Pt1 P2 C27 C32 -163.8(3) . . . . ?
C32 C27 C28 C29 -0.9(6) . . . . ?
P2 C27 C28 C29 -178.1(3) . . . . ?
C27 C28 C29 C30 1.4(7) . . . . ?
C28 C29 C30 C31 -0.8(7) . . . . ?
C29 C30 C31 C32 -0.4(7) . . . . ?
C30 C31 C32 C27 0.9(7) . . . . ?
C28 C27 C32 C31 -0.3(6) . . . . ?
P2 C27 C32 C31 176.9(4) . . . . ?
C27 P2 C33 C34 -65.2(3) . . . . ?
C21 P2 C33 C34 -177.9(3) . . . . ?
Pt1 P2 C33 C34 52.4(3) . . . . ?
P2 C33 C34 Se2 -52.9(4) . . . . ?
C35 Se2 C34 C33 135.4(3) . . . . ?
Pt1 Se2 C34 C33 30.0(3) . . . . ?
