#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:02:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179228 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/48/4314800.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_4314800
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            'C35 H36 B2 F8 P2 Pt S Se'
_chemical_formula_weight         998.3
_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                 114.810(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.375(4)
_cell_length_b                   13.3976(15)
_cell_length_c                   17.394(2)
_cell_measurement_reflns_used    7783
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.24
_cell_volume                     7905.9(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.996
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0985
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36032
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.673
_exptl_absorpt_correction_T_max  0.7016
_exptl_absorpt_correction_T_min  0.3809
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             4086
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.323
_refine_diff_density_min         -4.051
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         9602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0410P)²+220.7378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                7354
_reflns_number_total             9602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901991w_si_001_8.cif
_cod_data_source_block           compound7b
_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_original_cell_volume        7905.8(17)
_cod_database_code               4314800
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 0.376914(9) 0.66754(2) -0.02027(2) 0.02082(10) Uani 1 1 d . B .
Se1 Se 0.42721(2) 0.63448(6) -0.07479(5) 0.02027(17) Uani 1 1 d . . .
S1 S 0.32821(6) 0.60021(18) -0.14526(14) 0.0317(5) Uani 1 1 d . B .
P1 P 0.42587(6) 0.74225(15) 0.09152(13) 0.0178(4) Uani 1 1 d . . .
P2 P 0.32886(6) 0.67126(17) 0.02742(16) 0.0279(5) Uani 1 1 d . . .
F1 F 0.54969(16) 0.5670(4) 0.8497(3) 0.0351(12) Uani 1 1 d . . .
F2 F 0.5793(2) 0.5654(6) 0.9918(4) 0.068(2) Uani 1 1 d . . .
F3 F 0.5136(2) 0.5437(4) 0.9248(5) 0.0594(19) Uani 1 1 d . . .
F4 F 0.53854(17) 0.6961(4) 0.9228(4) 0.0374(13) Uani 1 1 d . . .
F5 F 0.2438(4) 0.7578(10) 0.2668(9) 0.0687(16) Uani 0.561(7) 1 d P A 3
F6 F 0.2293(4) 0.6240(10) 0.3249(10) 0.0687(16) Uani 0.561(7) 1 d P A 3
F7 F 0.2528(4) 0.6003(11) 0.2307(10) 0.0687(16) Uani 0.561(7) 1 d P A 3
F8 F 0.1920(4) 0.6617(11) 0.1848(11) 0.0687(16) Uani 0.561(7) 1 d P A 3
F5A F 0.2532(5) 0.6571(14) 0.2086(12) 0.0687(16) Uani 0.439(7) 1 d P A 4
F6A F 0.2089(5) 0.6534(13) 0.2703(13) 0.0687(16) Uani 0.439(7) 1 d P A 4
F7A F 0.2250(5) 0.5177(13) 0.2184(12) 0.0687(16) Uani 0.439(7) 1 d P A 4
F8A F 0.1883(5) 0.6438(14) 0.1352(14) 0.0687(16) Uani 0.439(7) 1 d P A 4
C1 C 0.4717(2) 0.6814(6) 0.1030(5) 0.0214(16) Uani 1 1 d . . .
H1A H 0.4944 0.7160 0.1472 0.026 Uiso 1 1 calc R . .
H1B H 0.4717 0.6113 0.1210 0.026 Uiso 1 1 calc R . .
C2 C 0.4758(2) 0.6837(6) 0.0212(5) 0.0225(16) Uani 1 1 d . . .
H2A H 0.4985 0.6416 0.0262 0.027 Uiso 1 1 calc R . .
H2B H 0.4813 0.7529 0.0093 0.027 Uiso 1 1 calc R . .
C3 C 0.2824(2) 0.6674(8) -0.0687(7) 0.044(3) Uani 1 1 d . B .
H3A H 0.2601 0.6552 -0.0534 0.053 Uiso 1 1 calc R . .
H3B H 0.2780 0.7320 -0.0990 0.053 Uiso 1 1 calc R . .
C4 C 0.2850(3) 0.5845(9) -0.1248(6) 0.044(3) Uani 1 1 d . . .
H4A H 0.2611 0.5849 -0.1790 0.053 Uiso 1 1 calc R B .
H4B H 0.2863 0.5194 -0.0968 0.053 Uiso 1 1 calc R . .
C5 C 0.3409(3) 0.4718(8) -0.1531(8) 0.058(3) Uani 1 1 d . . .
H5A H 0.3489 0.4391 -0.0980 0.087 Uiso 1 1 calc R B .
H5B H 0.3627 0.4693 -0.1702 0.087 Uiso 1 1 calc R . .
H5C H 0.3180 0.4371 -0.1953 0.087 Uiso 1 1 calc R . .
C6 C 0.4216(2) 0.7351(6) -0.1595(5) 0.0230(16) Uani 1 1 d . . .
C7 C 0.3945(3) 0.8119(7) -0.1766(6) 0.037(2) Uani 1 1 d . . .
H7 H 0.3787 0.8183 -0.1460 0.044 Uiso 1 1 calc R . .
C8 C 0.3913(4) 0.8786(9) -0.2391(7) 0.050(3) Uani 1 1 d . . .
H8 H 0.3724 0.9307 -0.2528 0.060 Uiso 1 1 calc R . .
C9 C 0.4149(3) 0.8723(7) -0.2831(6) 0.037(2) Uani 1 1 d . . .
H9 H 0.4131 0.9211 -0.3242 0.045 Uiso 1 1 calc R . .
C10 C 0.4415(3) 0.7924(7) -0.2655(6) 0.033(2) Uani 1 1 d . . .
H10 H 0.4570 0.7852 -0.2966 0.039 Uiso 1 1 calc R . .
C11 C 0.4451(3) 0.7240(7) -0.2029(5) 0.0289(18) Uani 1 1 d . . .
H11 H 0.4633 0.6704 -0.1900 0.035 Uiso 1 1 calc R . .
C12 C 0.4325(2) 0.8721(6) 0.0717(5) 0.0237(17) Uani 1 1 d . . .
C13 C 0.4018(3) 0.9249(7) 0.0115(6) 0.032(2) Uani 1 1 d . . .
H13 H 0.3772 0.8933 -0.0197 0.039 Uiso 1 1 calc R . .
C14 C 0.4073(4) 1.0255(7) -0.0035(7) 0.050(3) Uani 1 1 d . . .
H14 H 0.3861 1.0628 -0.0437 0.060 Uiso 1 1 calc R . .
C15 C 0.4437(4) 1.0702(8) 0.0406(7) 0.051(3) Uani 1 1 d . . .
H15 H 0.4476 1.1376 0.0290 0.061 Uiso 1 1 calc R . .
C16 C 0.4736(4) 1.0184(8) 0.0999(7) 0.052(3) Uani 1 1 d . . .
H16 H 0.4983 1.0501 0.1299 0.062 Uiso 1 1 calc R . .
C17 C 0.4688(3) 0.9197(7) 0.1176(6) 0.036(2) Uani 1 1 d . . .
H17 H 0.4898 0.8845 0.1604 0.044 Uiso 1 1 calc R . .
C18 C 0.4264(2) 0.7358(6) 0.1951(5) 0.0203(15) Uani 1 1 d . . .
C19 C 0.4232(3) 0.8223(6) 0.2386(5) 0.0270(18) Uani 1 1 d . . .
H19 H 0.4209 0.8861 0.2130 0.032 Uiso 1 1 calc R . .
C20 C 0.4233(3) 0.8145(7) 0.3184(6) 0.031(2) Uani 1 1 d . . .
H20 H 0.4216 0.8730 0.3476 0.037 Uiso 1 1 calc R . .
C21 C 0.4258(3) 0.7225(7) 0.3552(5) 0.0292(19) Uani 1 1 d . . .
H21 H 0.4252 0.7178 0.4092 0.035 Uiso 1 1 calc R . .
C22 C 0.4291(2) 0.6361(7) 0.3144(6) 0.0278(18) Uani 1 1 d . . .
H22 H 0.4310 0.5729 0.3407 0.033 Uiso 1 1 calc R . .
C23 C 0.4295(2) 0.6425(6) 0.2349(5) 0.0232(17) Uani 1 1 d . . .
H23 H 0.4318 0.5834 0.2071 0.028 Uiso 1 1 calc R . .
C24A C 0.3261(3) 0.7677(6) 0.1023(7) 0.0391(15) Uani 0.619(9) 1 d PG B 1
C25A C 0.3193(3) 0.8651(7) 0.0720(6) 0.0391(15) Uani 0.619(9) 1 d PG B 1
H25A H 0.3173 0.8798 0.0169 0.047 Uiso 0.619(9) 1 calc PR B 1
C26A C 0.3153(3) 0.9410(6) 0.1224(7) 0.0391(15) Uani 0.619(9) 1 d PG B 1
H26A H 0.3106 1.0076 0.1017 0.047 Uiso 0.619(9) 1 calc PR B 1
C27A C 0.3182(3) 0.9195(6) 0.2030(6) 0.0391(15) Uani 0.619(9) 1 d PG B 1
H27A H 0.3155 0.9714 0.2374 0.047 Uiso 0.619(9) 1 calc PR B 1
C28A C 0.3251(3) 0.8221(7) 0.2332(6) 0.0391(15) Uani 0.619(9) 1 d PG B 1
H28A H 0.3271 0.8074 0.2883 0.047 Uiso 0.619(9) 1 calc PR B 1
C29A C 0.3291(3) 0.7462(5) 0.1829(7) 0.0391(15) Uani 0.619(9) 1 d PG B 1
H29A H 0.3338 0.6796 0.2035 0.047 Uiso 0.619(9) 1 calc PR B 1
C30 C 0.3276(2) 0.5555(7) 0.0794(5) 0.0302(19) Uani 1 1 d . B .
C31 C 0.3565(3) 0.4832(6) 0.0955(5) 0.0291(19) Uani 1 1 d . . .
H31 H 0.3780 0.4961 0.0813 0.035 Uiso 1 1 calc R B .
C32 C 0.3545(3) 0.3925(8) 0.1320(6) 0.038(2) Uani 1 1 d . B .
H32 H 0.3750 0.3448 0.1448 0.045 Uiso 1 1 calc R . .
C33 C 0.3224(3) 0.3717(9) 0.1499(7) 0.046(3) Uani 1 1 d . . .
H33 H 0.3200 0.3083 0.1719 0.055 Uiso 1 1 calc R B .
C34 C 0.2939(3) 0.4439(10) 0.1354(7) 0.051(3) Uani 1 1 d . B .
H34 H 0.2723 0.4307 0.1493 0.062 Uiso 1 1 calc R . .
C35 C 0.2966(3) 0.5355(8) 0.1009(6) 0.038(2) Uani 1 1 d . . .
H35 H 0.2770 0.5848 0.0920 0.045 Uiso 1 1 calc R B .
B1 B 0.5456(3) 0.5947(8) 0.9215(7) 0.030(2) Uani 1 1 d . . .
B2 B 0.2246(7) 0.640(2) 0.230(2) 0.19(2) Uani 1 1 d . . .
C24B C 0.3213(5) 0.7866(10) 0.0658(11) 0.0391(15) Uani 0.381(9) 1 d PG B 2
C25B C 0.3109(5) 0.8727(12) 0.0167(9) 0.0391(15) Uani 0.381(9) 1 d PG B 2
H25B H 0.3082 0.8710 -0.0401 0.047 Uiso 0.381(9) 1 calc PR B 2
C26B C 0.3044(5) 0.9612(10) 0.0505(10) 0.0391(15) Uani 0.381(9) 1 d PG B 2
H26B H 0.2973 1.0200 0.0169 0.047 Uiso 0.381(9) 1 calc PR B 2
C27B C 0.3083(5) 0.9637(10) 0.1336(11) 0.0391(15) Uani 0.381(9) 1 d PG B 2
H27B H 0.3039 1.0242 0.1568 0.047 Uiso 0.381(9) 1 calc PR B 2
C28B C 0.3187(5) 0.8776(12) 0.1828(9) 0.0391(15) Uani 0.381(9) 1 d PG B 2
H28B H 0.3214 0.8793 0.2395 0.047 Uiso 0.381(9) 1 calc PR B 2
C29B C 0.3252(5) 0.7891(10) 0.1489(11) 0.0391(15) Uani 0.381(9) 1 d PG B 2
H29B H 0.3323 0.7303 0.1825 0.047 Uiso 0.381(9) 1 calc PR B 2
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'
P P 0.1023 0.0942 '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
P1 Pt1 P2 98.87(8) . . ?
P1 Pt1 S1 174.06(8) . . ?
P2 Pt1 S1 85.53(8) . . ?
P1 Pt1 Se1 86.46(5) . . ?
P2 Pt1 Se1 170.84(6) . . ?
S1 Pt1 Se1 89.71(6) . . ?
C6 Se1 C2 100.1(3) . . ?
C6 Se1 Pt1 108.0(3) . . ?
C2 Se1 Pt1 101.0(2) . . ?
C5 S1 C4 100.9(6) . . ?
C5 S1 Pt1 108.0(4) . . ?
C4 S1 Pt1 105.8(3) . . ?
C18 P1 C12 107.0(4) . . ?
C18 P1 C1 104.7(4) . . ?
C12 P1 C1 104.6(4) . . ?
C18 P1 Pt1 120.3(3) . . ?
C12 P1 Pt1 112.7(3) . . ?
C1 P1 Pt1 106.1(3) . . ?
C24B P2 C30 121.6(7) . . ?
C24B P2 C3 97.4(7) . . ?
C30 P2 C3 102.6(4) . . ?
C24B P2 C24A 19.9(7) . . ?
C30 P2 C24A 103.0(5) . . ?
C3 P2 C24A 110.3(5) . . ?
C24B P2 Pt1 115.9(6) . . ?
C30 P2 Pt1 110.8(3) . . ?
C3 P2 Pt1 104.9(4) . . ?
C24A P2 Pt1 123.5(3) . . ?
C2 C1 P1 110.7(5) . . ?
C2 C1 H1A 109.5 . . ?
P1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 Se1 111.6(5) . . ?
C1 C2 H2A 109.3 . . ?
Se1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
Se1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 P2 108.5(6) . . ?
C4 C3 H3A 110.0 . . ?
P2 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
P2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C3 C4 S1 110.3(7) . . ?
C3 C4 H4A 109.6 . . ?
S1 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
S1 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
S1 C5 H5A 109.5 . . ?
S1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 122.3(8) . . ?
C7 C6 Se1 121.1(6) . . ?
C11 C6 Se1 116.6(6) . . ?
C8 C7 C6 117.9(9) . . ?
C8 C7 H7 121.1 . . ?
C6 C7 H7 121.1 . . ?
C7 C8 C9 122.1(9) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C10 118.7(9) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 120.1(9) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C6 C11 C10 118.9(8) . . ?
C6 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C17 119.7(8) . . ?
C13 C12 P1 120.1(7) . . ?
C17 C12 P1 120.3(7) . . ?
C12 C13 C14 119.6(10) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 119.8(11) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.4(9) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 121.0(11) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C12 119.4(10) . . ?
C16 C17 H17 120.3 . . ?
C12 C17 H17 120.3 . . ?
C23 C18 C19 118.2(7) . . ?
C23 C18 P1 119.9(6) . . ?
C19 C18 P1 121.9(6) . . ?
C20 C19 C18 120.4(8) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 120.2(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.9(8) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 119.7(8) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C18 120.6(8) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C25A C24A C29A 120.0 . . ?
C25A C24A P2 116.2(6) . . ?
C29A C24A P2 123.7(6) . . ?
C24A C25A C26A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C24A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C24A C29A H29A 120.0 . . ?
C35 C30 C31 118.6(9) . . ?
C35 C30 P2 120.1(7) . . ?
C31 C30 P2 121.2(7) . . ?
C32 C31 C30 121.0(9) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 119.8(9) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 119.4(10) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 120.7(9) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 120.4(9) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
F1 B1 F4 112.0(8) . . ?
F1 B1 F2 108.6(7) . . ?
F4 B1 F2 111.8(9) . . ?
F1 B1 F3 109.2(8) . . ?
F4 B1 F3 107.8(7) . . ?
F2 B1 F3 107.4(8) . . ?
F6A B2 F7 141(3) . . ?
F6A B2 F8 72.7(15) . . ?
F7 B2 F8 143(4) . . ?
F6A B2 F5A 152(4) . . ?
F7 B2 F5A 40.4(10) . . ?
F8 B2 F5A 121(2) . . ?
F6A B2 F6 38.8(14) . . ?
F7 B2 F6 102.5(18) . . ?
F8 B2 F6 110.6(16) . . ?
F5A B2 F6 125(3) . . ?
F6A B2 F8A 101.3(19) . . ?
F7 B2 F8A 113(3) . . ?
F8 B2 F8A 29.9(14) . . ?
F5A B2 F8A 98(2) . . ?
F6 B2 F8A 136.5(15) . . ?
F6A B2 F7A 105.6(18) . . ?
F7 B2 F7A 59.8(16) . . ?
F8 B2 F7A 103(3) . . ?
F5A B2 F7A 95.2(19) . . ?
F6 B2 F7A 89.3(11) . . ?
F8A B2 F7A 87(2) . . ?
F6A B2 F5 82(3) . . ?
F7 B2 F5 100(2) . . ?
F8 B2 F5 100.1(18) . . ?
F5A B2 F5 71.6(18) . . ?
F6 B2 F5 84(2) . . ?
F8A B2 F5 112.6(12) . . ?
F7A B2 F5 157.0(18) . . ?
C25B C24B C29B 120.0 . . ?
C25B C24B P2 123.0(10) . . ?
C29B C24B P2 117.0(10) . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C28B C29B C24B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C24B C29B H29B 120.0 . . ?
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 P1 2.268(2) . ?
Pt1 P2 2.273(2) . ?
Pt1 S1 2.352(2) . ?
Pt1 Se1 2.4750(9) . ?
Se1 C6 1.942(8) . ?
Se1 C2 1.994(8) . ?
S1 C5 1.805(11) . ?
S1 C4 1.808(11) . ?
P1 C18 1.796(8) . ?
P1 C12 1.811(9) . ?
P1 C1 1.831(8) . ?
P2 C24B 1.754(11) . ?
P2 C30 1.806(10) . ?
P2 C3 1.838(10) . ?
P2 C24A 1.867(7) . ?
F1 B1 1.372(11) . ?
F2 B1 1.393(12) . ?
F3 B1 1.401(12) . ?
F4 B1 1.386(11) . ?
F5 B2 1.74(4) . ?
F6 B2 1.60(3) . ?
F7 B2 1.17(2) . ?
F8 B2 1.18(3) . ?
F5A B2 1.29(2) . ?
F6A B2 1.10(3) . ?
F7A B2 1.65(4) . ?
F8A B2 1.64(4) . ?
C1 C2 1.493(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.507(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.385(12) . ?
C6 C11 1.386(12) . ?
C7 C8 1.373(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(12) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.379(12) . ?
C12 C17 1.405(12) . ?
C13 C14 1.403(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.352(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(14) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.409(11) . ?
C18 C19 1.416(11) . ?
C19 C20 1.392(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(12) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24A C25A 1.3900 . ?
C24A C29A 1.3900 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
C30 C35 1.386(13) . ?
C30 C31 1.390(12) . ?
C31 C32 1.389(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(15) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C24B C25B 1.3900 . ?
C24B C29B 1.3900 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B H29B 0.9500 . ?
