#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:22:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179787 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008376.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_7008376
loop_
_publ_author_name
'Novio, Fernando'
'Mas-Ballesté, Rubén'
'Gallardo, Iluminada'
'González-Duarte, Pilar'
'Lledós, Agustí'
'Vila, Neus'
_publ_section_title
;
 Influence of the terminal ligands on the redox properties of the
 {Pt2(mu-S)2} core in [Pt2(Ph2X(CH2)2XPh2)2(mu-S)2] (X = P or As)
 complexes and on their reactivity towards metal centres, protic acids
 and organic electrophiles.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2742
_journal_page_last               2753
_journal_paper_doi               10.1039/b502196k
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H48 As4 Pt2 S2 , 2(C6 H6)'
_chemical_formula_sum            'C64 H60 As4 Pt2 S2'
_chemical_formula_weight         1583.1
_chemical_name_systematic
;
bis((μ₂-Sulfido)-(1,2-bis(diphenylarsino)ethane)-platinum) benzene solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-10-14T17:01:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.204(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0056(16)
_cell_length_b                   25.843(3)
_cell_length_c                   15.1951(17)
_cell_measurement_reflns_used    1775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.56
_cell_measurement_wavelength     0.71073
_cell_volume                     5858.0(11)
_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, 1997)'
_computing_structure_solution    'DIRDIF96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11949
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    7.123
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.647247
_exptl_absorpt_correction_type   'multi-scan symmetry-related measurements'
_exptl_crystal_colour            orange
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[0.00000+1.00000exp(0.05(sinθ/λ)²)]/
[σ²(Fo²)+0.0000+31.4850*P+(0.0000P)²+0.0000sinθ/λ]
where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                7518
_reflns_number_total             11949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502196k.txt
_cod_data_source_block           ub02fb2n
_cod_database_code               7008376
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_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 0.25792(2) 0.077673(12) 0.70581(2) 0.03772(9) Uani 1 1 d . . .
Pt2 Pt 0.21688(2) 0.182989(12) 0.59138(2) 0.03448(8) Uani 1 1 d . . .
S3 S 0.16559(14) 0.14854(8) 0.71750(13) 0.0417(5) Uani 1 1 d . . .
S4 S 0.34678(14) 0.13681(9) 0.63877(16) 0.0501(6) Uani 1 1 d . . .
As5 As 0.15675(6) 0.02155(3) 0.76581(6) 0.0448(2) Uani 1 1 d . . .
C6 C 0.2048(6) -0.0485(3) 0.7644(6) 0.057(3) Uani 1 1 d . . .
H6A H 0.1764 -0.0702 0.8053 0.068 Uiso 1 1 calc R . .
H6B H 0.1928 -0.0632 0.7055 0.068 Uiso 1 1 calc R . .
C7 C 0.3047(7) -0.0463(4) 0.7910(7) 0.069(3) Uani 1 1 d . . .
H7A H 0.3313 -0.0797 0.7808 0.082 Uiso 1 1 calc R . .
H7B H 0.3162 -0.0383 0.8535 0.082 Uiso 1 1 calc R . .
As8 As 0.35890(6) 0.00709(3) 0.72128(6) 0.0463(2) Uani 1 1 d . . .
As9 As 0.08147(5) 0.22828(3) 0.55844(5) 0.03610(19) Uani 1 1 d . . .
C10 C 0.0941(6) 0.2743(3) 0.4581(5) 0.046(2) Uani 1 1 d . . .
H10A H 0.0355 0.2817 0.4271 0.055 Uiso 1 1 calc R . .
H10B H 0.1209 0.3068 0.4793 0.055 Uiso 1 1 calc R . .
C11 C 0.1532(5) 0.2486(3) 0.3949(5) 0.046(2) Uani 1 1 d . . .
H11A H 0.1709 0.2742 0.3535 0.055 Uiso 1 1 calc R . .
H11B H 0.119 0.222 0.3612 0.055 Uiso 1 1 calc R . .
As12 As 0.25938(5) 0.21799(3) 0.45787(5) 0.0373(2) Uani 1 1 d . . .
C13 C 0.1521(6) 0.0339(3) 0.8916(6) 0.045(2) Uani 1 1 d . . .
C14 C 0.1944(6) 0.0762(4) 0.9295(6) 0.056(2) Uani 1 1 d . . .
H14 H 0.2196 0.1003 0.8939 0.067 Uiso 1 1 calc R . .
C15 C 0.2004(7) 0.0841(4) 1.0194(7) 0.071(3) Uani 1 1 d . . .
H15 H 0.2301 0.113 1.0446 0.085 Uiso 1 1 calc R . .
C16 C 0.1620(7) 0.0488(5) 1.0717(7) 0.073(3) Uani 1 1 d . . .
H16 H 0.1659 0.0535 1.1327 0.087 Uiso 1 1 calc R . .
C17 C 0.1183(8) 0.0070(5) 1.0340(7) 0.083(4) Uani 1 1 d . . .
H17 H 0.092 -0.0165 1.0695 0.099 Uiso 1 1 calc R . .
C18 C 0.1125(7) -0.0011(4) 0.9444(7) 0.066(3) Uani 1 1 d . . .
H18 H 0.0821 -0.0298 0.9193 0.08 Uiso 1 1 calc R . .
C19 C 0.3895(6) -0.0308(3) 0.6196(6) 0.048(2) Uani 1 1 d . . .
C20 C 0.3661(8) -0.0112(4) 0.5366(7) 0.078(3) Uani 1 1 d . . .
H20 H 0.3353 0.02 0.5293 0.093 Uiso 1 1 calc R . .
C21 C 0.3888(10) -0.0385(5) 0.4631(8) 0.105(5) Uani 1 1 d . . .
H21 H 0.3714 -0.0262 0.4063 0.126 Uiso 1 1 calc R . .
C22 C 0.4369(9) -0.0834(5) 0.4752(9) 0.093(4) Uani 1 1 d . . .
H22 H 0.4525 -0.1015 0.4261 0.111 Uiso 1 1 calc R . .
C23 C 0.4614(8) -0.1014(5) 0.5547(9) 0.088(4) Uani 1 1 d . . .
H23 H 0.4957 -0.1314 0.5613 0.105 Uiso 1 1 calc R . .
C24 C 0.4373(7) -0.0765(4) 0.6284(7) 0.077(3) Uani 1 1 d . . .
H24 H 0.4531 -0.0905 0.6843 0.093 Uiso 1 1 calc R . .
C25 C 0.4746(6) 0.0182(4) 0.7891(6) 0.052(2) Uani 1 1 d . . .
C26 C 0.5250(7) 0.0585(4) 0.7661(7) 0.072(3) Uani 1 1 d . . .
H26 H 0.503 0.0796 0.7191 0.087 Uiso 1 1 calc R . .
C27 C 0.6080(8) 0.0691(5) 0.8105(10) 0.103(4) Uani 1 1 d . . .
H27 H 0.6428 0.0959 0.7919 0.124 Uiso 1 1 calc R . .
C28 C 0.6380(9) 0.0404(6) 0.8805(10) 0.100(5) Uani 1 1 d . . .
H28 H 0.6932 0.0481 0.9117 0.12 Uiso 1 1 calc R . .
C29 C 0.5908(9) 0.0012(5) 0.9062(8) 0.092(4) Uani 1 1 d . . .
H29 H 0.6132 -0.0185 0.9548 0.111 Uiso 1 1 calc R . .
C30 C 0.5068(8) -0.0111(4) 0.8608(7) 0.080(3) Uani 1 1 d . . .
H30 H 0.4735 -0.0387 0.8792 0.097 Uiso 1 1 calc R . .
C31 C 0.0332(7) 0.0107(4) 0.7161(7) 0.060(3) Uani 1 1 d . . .
C32 C 0.0148(9) -0.0212(5) 0.6444(9) 0.101(4) Uani 1 1 d . . .
H32 H 0.062 -0.0373 0.6204 0.121 Uiso 1 1 calc R . .
C33 C -0.0720(12) -0.0301(6) 0.6069(12) 0.122(6) Uani 1 1 d . . .
H33 H -0.0841 -0.0508 0.557 0.147 Uiso 1 1 calc R . .
C34 C -0.1385(12) -0.0073(8) 0.6463(12) 0.128(7) Uani 1 1 d . . .
H34 H -0.1977 -0.0146 0.6255 0.154 Uiso 1 1 calc R . .
C35 C -0.1221(10) 0.0251(9) 0.7133(10) 0.143(8) Uani 1 1 d . . .
H35 H -0.1694 0.042 0.7358 0.171 Uiso 1 1 calc R . .
C36 C -0.0351(8) 0.0340(5) 0.7503(8) 0.095(4) Uani 1 1 d . . .
H36 H -0.024 0.0561 0.7986 0.114 Uiso 1 1 calc R . .
C37 C -0.0264(5) 0.1896(3) 0.5245(5) 0.040(2) Uani 1 1 d . . .
C38 C -0.1039(6) 0.2130(4) 0.4892(6) 0.056(2) Uani 1 1 d . . .
H38 H -0.1039 0.2485 0.4793 0.067 Uiso 1 1 calc R . .
C39 C -0.1822(7) 0.1854(5) 0.4677(7) 0.070(3) Uani 1 1 d . . .
H39 H -0.2336 0.2025 0.4435 0.084 Uiso 1 1 calc R . .
C40 C -0.1845(8) 0.1347(5) 0.4814(7) 0.077(3) Uani 1 1 d . . .
H40 H -0.2376 0.1164 0.4676 0.093 Uiso 1 1 calc R . .
C41 C -0.1094(9) 0.1097(4) 0.5154(7) 0.079(3) Uani 1 1 d . . .
H41 H -0.1113 0.0741 0.5244 0.095 Uiso 1 1 calc R . .
C42 C -0.0281(7) 0.1365(3) 0.5375(6) 0.059(3) Uani 1 1 d . . .
H42 H 0.0233 0.119 0.5603 0.071 Uiso 1 1 calc R . .
C43 C 0.0403(5) 0.2733(3) 0.6477(5) 0.040(2) Uani 1 1 d . . .
C44 C 0.0785(6) 0.3203(4) 0.6666(6) 0.057(2) Uani 1 1 d . . .
H44 H 0.1258 0.3309 0.6361 0.069 Uiso 1 1 calc R . .
C45 C 0.0489(8) 0.3530(4) 0.7302(6) 0.075(3) Uani 1 1 d . . .
H45 H 0.075 0.3853 0.7411 0.09 Uiso 1 1 calc R . .
C46 C -0.0196(8) 0.3366(4) 0.7766(7) 0.070(3) Uani 1 1 d . . .
H46 H -0.0404 0.3578 0.8193 0.084 Uiso 1 1 calc R . .
C47 C -0.0569(6) 0.2892(5) 0.7598(6) 0.064(3) Uani 1 1 d . . .
H47 H -0.1025 0.278 0.7921 0.077 Uiso 1 1 calc R . .
C48 C -0.0283(6) 0.2577(4) 0.6959(6) 0.054(2) Uani 1 1 d . . .
H48 H -0.0552 0.2256 0.6847 0.065 Uiso 1 1 calc R . .
C49 C 0.3487(5) 0.2722(3) 0.4646(5) 0.041(2) Uani 1 1 d . . .
C50 C 0.3472(6) 0.3122(4) 0.4054(6) 0.053(2) Uani 1 1 d . . .
H50 H 0.3015 0.3144 0.3591 0.064 Uiso 1 1 calc R . .
C51 C 0.4136(7) 0.3492(4) 0.4147(7) 0.067(3) Uani 1 1 d . . .
H51 H 0.4114 0.3766 0.3749 0.08 Uiso 1 1 calc R . .
C52 C 0.4826(7) 0.3466(4) 0.4807(7) 0.072(3) Uani 1 1 d . . .
H52 H 0.5269 0.3719 0.4861 0.086 Uiso 1 1 calc R . .
C53 C 0.4853(7) 0.3066(4) 0.5382(7) 0.077(3) Uani 1 1 d . . .
H53 H 0.5325 0.3041 0.583 0.093 Uiso 1 1 calc R . .
C54 C 0.4193(7) 0.2695(4) 0.5314(6) 0.067(3) Uani 1 1 d . . .
H54 H 0.422 0.2424 0.5719 0.08 Uiso 1 1 calc R . .
C55 C 0.2963(5) 0.1740(4) 0.3648(6) 0.047(2) Uani 1 1 d . . .
C56 C 0.3089(7) 0.1952(4) 0.2831(7) 0.076(3) Uani 1 1 d . . .
H56 H 0.3019 0.2305 0.2733 0.092 Uiso 1 1 calc R . .
C57 C 0.3318(9) 0.1631(6) 0.2170(8) 0.093(4) Uani 1 1 d . . .
H57 H 0.3401 0.1771 0.1621 0.111 Uiso 1 1 calc R . .
C58 C 0.3423(8) 0.1122(6) 0.2301(9) 0.094(5) Uani 1 1 d . . .
H58 H 0.3575 0.0913 0.1842 0.113 Uiso 1 1 calc R . .
C59 C 0.3309(9) 0.0907(5) 0.3101(10) 0.107(5) Uani 1 1 d . . .
H59 H 0.3396 0.0554 0.3194 0.128 Uiso 1 1 calc R . .
C60 C 0.3061(7) 0.1223(4) 0.3778(7) 0.076(3) Uani 1 1 d . . .
H60 H 0.2961 0.1078 0.4319 0.091 Uiso 1 1 calc R . .
C61 C 0.5513(16) 0.2486(13) 0.7731(17) 0.170(14) Uani 1 1 d . . .
H61 H 0.5015 0.2483 0.8046 0.204 Uiso 1 1 calc R . .
C62 C 0.6167(17) 0.2872(8) 0.7826(12) 0.131(7) Uani 1 1 d . . .
H62 H 0.6116 0.3139 0.8226 0.157 Uiso 1 1 calc R . .
C63 C 0.6848(12) 0.2863(6) 0.7362(14) 0.112(6) Uani 1 1 d . . .
H63 H 0.7281 0.312 0.7451 0.134 Uiso 1 1 calc R . .
C64 C 0.6940(11) 0.2504(9) 0.6777(11) 0.112(5) Uani 1 1 d . . .
H64 H 0.7417 0.2519 0.6435 0.134 Uiso 1 1 calc R . .
C65 C 0.636(2) 0.2121(8) 0.6669(13) 0.153(9) Uani 1 1 d . . .
H65 H 0.6438 0.1858 0.6266 0.184 Uiso 1 1 calc R . .
C66 C 0.5671(15) 0.2114(9) 0.7136(19) 0.151(12) Uani 1 1 d . . .
H66 H 0.527 0.184 0.7054 0.181 Uiso 1 1 calc R . .
C67 C 0.775(2) 0.3413(9) 0.501(2) 0.155(10) Uani 1 1 d . . .
H67 H 0.7356 0.3369 0.5436 0.186 Uiso 1 1 calc R . .
C68 C 0.859(2) 0.3586(8) 0.5248(16) 0.151(11) Uani 1 1 d . . .
H68 H 0.8778 0.3665 0.5836 0.181 Uiso 1 1 calc R . .
C69 C 0.9162(12) 0.3644(6) 0.462(2) 0.125(8) Uani 1 1 d . . .
H69 H 0.9745 0.3759 0.4777 0.15 Uiso 1 1 calc R . .
C70 C 0.887(2) 0.3533(8) 0.3788(19) 0.151(8) Uani 1 1 d . . .
H70 H 0.9252 0.3585 0.3354 0.182 Uiso 1 1 calc R . .
C71 C 0.807(2) 0.3354(9) 0.3552(17) 0.165(14) Uani 1 1 d . . .
H71 H 0.789 0.3262 0.2967 0.198 Uiso 1 1 calc R . .
C72 C 0.7506(16) 0.3306(9) 0.417(3) 0.176(16) Uani 1 1 d . . .
H72 H 0.6923 0.3193 0.4007 0.211 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'
As As 0.0499 2.0058 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S3 Pt1 S4 83.70(8) . . ?
S3 Pt1 As5 92.38(6) . . ?
S4 Pt1 As5 174.71(6) . . ?
S3 Pt1 As8 169.80(6) . . ?
S4 Pt1 As8 99.10(6) . . ?
As5 Pt1 As8 85.37(3) . . ?
S3 Pt2 S4 83.65(8) . . ?
S3 Pt2 As9 90.61(6) . . ?
S4 Pt2 As9 174.05(6) . . ?
S3 Pt2 As12 176.19(6) . . ?
S4 Pt2 As12 99.58(6) . . ?
As9 Pt2 As12 86.22(3) . . ?
Pt1 S3 Pt2 89.17(7) . . ?
Pt2 S4 Pt1 88.39(7) . . ?
C31 As5 C13 105.7(4) . . ?
C31 As5 C6 101.5(4) . . ?
C13 As5 C6 102.5(4) . . ?
C31 As5 Pt1 124.5(3) . . ?
C13 As5 Pt1 111.9(3) . . ?
C6 As5 Pt1 108.3(3) . . ?
C7 C6 As5 108.6(6) . . ?
C6 C7 As8 109.8(6) . . ?
C19 As8 C25 102.9(4) . . ?
C19 As8 C7 102.9(4) . . ?
C25 As8 C7 102.5(4) . . ?
C19 As8 Pt1 121.2(3) . . ?
C25 As8 Pt1 117.7(3) . . ?
C7 As8 Pt1 107.2(3) . . ?
C37 As9 C43 100.2(3) . . ?
C37 As9 C10 104.8(3) . . ?
C43 As9 C10 104.2(3) . . ?
C37 As9 Pt2 118.8(2) . . ?
C43 As9 Pt2 118.9(2) . . ?
C10 As9 Pt2 108.3(2) . . ?
C11 C10 As9 109.7(5) . . ?
C10 C11 As12 111.7(5) . . ?
C49 As12 C11 105.0(4) . . ?
C49 As12 C55 102.2(3) . . ?
C11 As12 C55 99.4(4) . . ?
C49 As12 Pt2 118.7(2) . . ?
C11 As12 Pt2 107.2(2) . . ?
C55 As12 Pt2 121.6(3) . . ?
C14 C13 C18 119.3(9) . . ?
C14 C13 As5 118.8(6) . . ?
C18 C13 As5 121.7(7) . . ?
C13 C14 C15 121.1(9) . . ?
C14 C15 C16 119.2(11) . . ?
C17 C16 C15 119.7(10) . . ?
C16 C17 C18 121.2(11) . . ?
C17 C18 C13 119.3(10) . . ?
C20 C19 C24 119.0(9) . . ?
C20 C19 As8 119.4(7) . . ?
C24 C19 As8 121.6(8) . . ?
C19 C20 C21 119.4(10) . . ?
C22 C21 C20 119.5(12) . . ?
C23 C22 C21 121.0(12) . . ?
C22 C23 C24 121.0(12) . . ?
C23 C24 C19 120.1(11) . . ?
C26 C25 C30 118.0(10) . . ?
C26 C25 As8 118.0(8) . . ?
C30 C25 As8 123.9(8) . . ?
C25 C26 C27 121.8(11) . . ?
C28 C27 C26 119.2(14) . . ?
C29 C28 C27 121.1(13) . . ?
C28 C29 C30 120.7(12) . . ?
C25 C30 C29 119.0(12) . . ?
C36 C31 C32 118.8(11) . . ?
C36 C31 As5 121.4(9) . . ?
C32 C31 As5 119.8(9) . . ?
C31 C32 C33 121.8(14) . . ?
C34 C33 C32 116.8(16) . . ?
C35 C34 C33 122.2(18) . . ?
C34 C35 C36 120.5(17) . . ?
C31 C36 C35 119.6(14) . . ?
C38 C37 C42 117.7(8) . . ?
C38 C37 As9 122.1(7) . . ?
C42 C37 As9 120.2(7) . . ?
C37 C38 C39 122.1(10) . . ?
C40 C39 C38 120.5(11) . . ?
C39 C40 C41 119.8(11) . . ?
C40 C41 C42 121.2(10) . . ?
C37 C42 C41 118.8(9) . . ?
C44 C43 C48 117.9(8) . . ?
C44 C43 As9 121.7(7) . . ?
C48 C43 As9 120.4(7) . . ?
C43 C44 C45 122.0(9) . . ?
C46 C45 C44 118.7(10) . . ?
C47 C46 C45 119.9(10) . . ?
C46 C47 C48 120.9(10) . . ?
C47 C48 C43 120.5(9) . . ?
C50 C49 C54 118.3(8) . . ?
C50 C49 As12 123.4(6) . . ?
C54 C49 As12 118.3(7) . . ?
C49 C50 C51 119.8(9) . . ?
C52 C51 C50 121.7(9) . . ?
C53 C52 C51 118.7(10) . . ?
C52 C53 C54 121.0(10) . . ?
C53 C54 C49 120.5(9) . . ?
C60 C55 C56 119.7(9) . . ?
C60 C55 As12 120.4(7) . . ?
C56 C55 As12 119.8(7) . . ?
C57 C56 C55 119.0(11) . . ?
C58 C57 C56 121.2(12) . . ?
C57 C58 C59 120.6(12) . . ?
C58 C59 C60 119.2(12) . . ?
C55 C60 C59 120.1(11) . . ?
C66 C61 C62 114(2) . . ?
C63 C62 C61 121(2) . . ?
C64 C63 C62 122.0(18) . . ?
C63 C64 C65 120.2(19) . . ?
C64 C65 C66 119(2) . . ?
C65 C66 C61 124(2) . . ?
C72 C67 C68 119(3) . . ?
C67 C68 C69 120(2) . . ?
C70 C69 C68 119(2) . . ?
C71 C70 C69 123(3) . . ?
C70 C71 C72 118(3) . . ?
C67 C72 C71 122(3) . . ?
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 S3 2.315(2) . ?
Pt1 S4 2.333(2) . ?
Pt1 As5 2.3534(9) . ?
Pt1 As8 2.3667(9) . ?
Pt2 S3 2.319(2) . ?
Pt2 S4 2.332(2) . ?
Pt2 As9 2.3515(9) . ?
Pt2 As12 2.3707(9) . ?
As5 C31 1.946(10) . ?
As5 C13 1.947(8) . ?
As5 C6 1.950(9) . ?
C6 C7 1.511(12) . ?
C7 As8 1.968(9) . ?
As8 C19 1.927(9) . ?
As8 C25 1.942(9) . ?
As9 C37 1.925(8) . ?
As9 C43 1.938(8) . ?
As9 C10 1.960(8) . ?
C10 C11 1.527(10) . ?
C11 As12 1.938(8) . ?
As12 C49 1.934(8) . ?
As12 C55 1.942(9) . ?
C13 C14 1.361(11) . ?
C13 C18 1.383(12) . ?
C14 C15 1.375(12) . ?
C15 C16 1.378(14) . ?
C16 C17 1.356(15) . ?
C17 C18 1.371(13) . ?
C19 C20 1.369(13) . ?
C19 C24 1.381(12) . ?
C20 C21 1.394(14) . ?
C21 C22 1.369(16) . ?
C22 C23 1.309(15) . ?
C23 C24 1.373(14) . ?
C25 C26 1.354(13) . ?
C25 C30 1.372(12) . ?
C26 C27 1.379(14) . ?
C27 C28 1.333(17) . ?
C28 C29 1.319(17) . ?
C29 C30 1.406(15) . ?
C31 C36 1.340(14) . ?
C31 C32 1.370(14) . ?
C32 C33 1.384(17) . ?
C33 C34 1.35(2) . ?
C34 C35 1.32(2) . ?
C35 C36 1.385(18) . ?
C37 C38 1.366(11) . ?
C37 C42 1.387(11) . ?
C38 C39 1.383(12) . ?
C39 C40 1.328(14) . ?
C40 C41 1.353(14) . ?
C41 C42 1.412(13) . ?
C43 C44 1.361(11) . ?
C43 C48 1.386(11) . ?
C44 C45 1.392(13) . ?
C45 C46 1.376(14) . ?
C46 C47 1.358(13) . ?
C47 C48 1.372(12) . ?
C49 C50 1.370(11) . ?
C49 C54 1.387(11) . ?
C50 C51 1.376(12) . ?
C51 C52 1.362(13) . ?
C52 C53 1.351(13) . ?
C53 C54 1.373(12) . ?
C55 C60 1.357(12) . ?
C55 C56 1.387(12) . ?
C56 C57 1.374(14) . ?
C57 C58 1.338(16) . ?
C58 C59 1.364(17) . ?
C59 C60 1.394(14) . ?
C61 C66 1.36(3) . ?
C61 C62 1.40(3) . ?
C62 C63 1.30(2) . ?
C63 C64 1.301(19) . ?
C64 C65 1.32(2) . ?
C65 C66 1.32(3) . ?
C67 C72 1.32(3) . ?
C67 C68 1.35(3) . ?
C68 C69 1.35(3) . ?
C69 C70 1.33(2) . ?
C70 C71 1.30(3) . ?
C71 C72 1.33(3) . ?
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
S4 Pt1 S3 Pt2 28.88(8) . . . . ?
As5 Pt1 S3 Pt2 -147.55(6) . . . . ?
As8 Pt1 S3 Pt2 135.5(3) . . . . ?
S4 Pt2 S3 Pt1 -28.91(8) . . . . ?
As9 Pt2 S3 Pt1 152.67(6) . . . . ?
As12 Pt2 S3 Pt1 118.9(9) . . . . ?
S3 Pt2 S4 Pt1 28.66(8) . . . . ?
As9 Pt2 S4 Pt1 44.0(7) . . . . ?
As12 Pt2 S4 Pt1 -149.28(6) . . . . ?
S3 Pt1 S4 Pt2 -28.71(8) . . . . ?
As5 Pt1 S4 Pt2 13.6(8) . . . . ?
As8 Pt1 S4 Pt2 161.18(6) . . . . ?
S3 Pt1 As5 C31 58.3(4) . . . . ?
S4 Pt1 As5 C31 16.2(9) . . . . ?
As8 Pt1 As5 C31 -131.7(4) . . . . ?
S3 Pt1 As5 C13 -70.8(3) . . . . ?
S4 Pt1 As5 C13 -112.8(8) . . . . ?
As8 Pt1 As5 C13 99.3(3) . . . . ?
S3 Pt1 As5 C6 177.1(3) . . . . ?
S4 Pt1 As5 C6 135.0(8) . . . . ?
As8 Pt1 As5 C6 -12.9(3) . . . . ?
C31 As5 C6 C7 173.2(6) . . . . ?
C13 As5 C6 C7 -77.7(7) . . . . ?
Pt1 As5 C6 C7 40.7(7) . . . . ?
As5 C6 C7 As8 -49.6(8) . . . . ?
C6 C7 As8 C19 -90.4(7) . . . . ?
C6 C7 As8 C25 163.0(7) . . . . ?
C6 C7 As8 Pt1 38.5(7) . . . . ?
S3 Pt1 As8 C19 -174.7(4) . . . . ?
S4 Pt1 As8 C19 -69.5(3) . . . . ?
As5 Pt1 As8 C19 107.7(3) . . . . ?
S3 Pt1 As8 C25 -46.9(5) . . . . ?
S4 Pt1 As8 C25 58.3(3) . . . . ?
As5 Pt1 As8 C25 -124.5(3) . . . . ?
S3 Pt1 As8 C7 67.8(5) . . . . ?
S4 Pt1 As8 C7 173.1(3) . . . . ?
As5 Pt1 As8 C7 -9.8(3) . . . . ?
S3 Pt2 As9 C37 -68.0(3) . . . . ?
S4 Pt2 As9 C37 -83.3(7) . . . . ?
As12 Pt2 As9 C37 109.8(3) . . . . ?
S3 Pt2 As9 C43 54.2(3) . . . . ?
S4 Pt2 As9 C43 38.9(7) . . . . ?
As12 Pt2 As9 C43 -128.0(3) . . . . ?
S3 Pt2 As9 C10 172.7(3) . . . . ?
S4 Pt2 As9 C10 157.4(7) . . . . ?
As12 Pt2 As9 C10 -9.4(3) . . . . ?
C37 As9 C10 C11 -93.0(6) . . . . ?
C43 As9 C10 C11 162.2(6) . . . . ?
Pt2 As9 C10 C11 34.7(6) . . . . ?
As9 C10 C11 As12 -45.5(7) . . . . ?
C10 C11 As12 C49 -90.1(6) . . . . ?
C10 C11 As12 C55 164.4(6) . . . . ?
C10 C11 As12 Pt2 36.9(6) . . . . ?
S3 Pt2 As12 C49 141.1(9) . . . . ?
S4 Pt2 As12 C49 -71.3(3) . . . . ?
As9 Pt2 As12 C49 107.3(3) . . . . ?
S3 Pt2 As12 C11 22.6(9) . . . . ?
S4 Pt2 As12 C11 170.1(3) . . . . ?
As9 Pt2 As12 C11 -11.2(3) . . . . ?
S3 Pt2 As12 C55 -90.5(9) . . . . ?
S4 Pt2 As12 C55 57.0(3) . . . . ?
As9 Pt2 As12 C55 -124.3(3) . . . . ?
C31 As5 C13 C14 -129.0(7) . . . . ?
C6 As5 C13 C14 125.1(7) . . . . ?
Pt1 As5 C13 C14 9.3(8) . . . . ?
C31 As5 C13 C18 55.6(8) . . . . ?
C6 As5 C13 C18 -50.3(8) . . . . ?
Pt1 As5 C13 C18 -166.1(7) . . . . ?
C18 C13 C14 C15 1.8(14) . . . . ?
As5 C13 C14 C15 -173.8(7) . . . . ?
C13 C14 C15 C16 -0.8(15) . . . . ?
C14 C15 C16 C17 -0.5(16) . . . . ?
C15 C16 C17 C18 0.7(17) . . . . ?
C16 C17 C18 C13 0.3(17) . . . . ?
C14 C13 C18 C17 -1.5(15) . . . . ?
As5 C13 C18 C17 173.9(8) . . . . ?
C25 As8 C19 C20 -122.0(8) . . . . ?
C7 As8 C19 C20 131.7(8) . . . . ?
Pt1 As8 C19 C20 12.1(9) . . . . ?
C25 As8 C19 C24 55.8(9) . . . . ?
C7 As8 C19 C24 -50.5(9) . . . . ?
Pt1 As8 C19 C24 -170.1(7) . . . . ?
C24 C19 C20 C21 1.7(17) . . . . ?
As8 C19 C20 C21 179.6(9) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C22 C23 C24 C19 -2.6(19) . . . . ?
C20 C19 C24 C23 0.7(16) . . . . ?
As8 C19 C24 C23 -177.1(9) . . . . ?
C19 As8 C25 C26 82.7(8) . . . . ?
C7 As8 C25 C26 -170.7(8) . . . . ?
Pt1 As8 C25 C26 -53.4(8) . . . . ?
C19 As8 C25 C30 -99.8(9) . . . . ?
C7 As8 C25 C30 6.8(9) . . . . ?
Pt1 As8 C25 C30 124.1(8) . . . . ?
C30 C25 C26 C27 2.6(16) . . . . ?
As8 C25 C26 C27 -179.8(9) . . . . ?
C25 C26 C27 C28 -3.0(19) . . . . ?
C26 C27 C28 C29 2(2) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C26 C25 C30 C29 -1.1(16) . . . . ?
As8 C25 C30 C29 -178.6(8) . . . . ?
C28 C29 C30 C25 0.2(19) . . . . ?
C13 As5 C31 C36 30.9(10) . . . . ?
C6 As5 C31 C36 137.5(9) . . . . ?
Pt1 As5 C31 C36 -100.6(9) . . . . ?
C13 As5 C31 C32 -149.4(9) . . . . ?
C6 As5 C31 C32 -42.8(9) . . . . ?
Pt1 As5 C31 C32 79.1(9) . . . . ?
C36 C31 C32 C33 -0.3(19) . . . . ?
As5 C31 C32 C33 179.9(11) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C32 C33 C34 C35 5(3) . . . . ?
C33 C34 C35 C36 -5(3) . . . . ?
C32 C31 C36 C35 0.6(19) . . . . ?
As5 C31 C36 C35 -179.7(11) . . . . ?
C34 C35 C36 C31 2(2) . . . . ?
C43 As9 C37 C38 60.9(7) . . . . ?
C10 As9 C37 C38 -46.9(8) . . . . ?
Pt2 As9 C37 C38 -167.9(6) . . . . ?
C43 As9 C37 C42 -117.5(7) . . . . ?
C10 As9 C37 C42 134.7(7) . . . . ?
Pt2 As9 C37 C42 13.6(8) . . . . ?
C42 C37 C38 C39 0.8(13) . . . . ?
As9 C37 C38 C39 -177.7(7) . . . . ?
C37 C38 C39 C40 0.3(16) . . . . ?
C38 C39 C40 C41 -1.0(17) . . . . ?
C39 C40 C41 C42 0.5(18) . . . . ?
C38 C37 C42 C41 -1.2(13) . . . . ?
As9 C37 C42 C41 177.3(7) . . . . ?
C40 C41 C42 C37 0.6(16) . . . . ?
C37 As9 C43 C44 -153.5(7) . . . . ?
C10 As9 C43 C44 -45.3(8) . . . . ?
Pt2 As9 C43 C44 75.4(7) . . . . ?
C37 As9 C43 C48 27.9(8) . . . . ?
C10 As9 C43 C48 136.2(7) . . . . ?
Pt2 As9 C43 C48 -103.2(7) . . . . ?
C48 C43 C44 C45 -1.9(14) . . . . ?
As9 C43 C44 C45 179.5(7) . . . . ?
C43 C44 C45 C46 1.5(15) . . . . ?
C44 C45 C46 C47 0.0(16) . . . . ?
C45 C46 C47 C48 -1.2(16) . . . . ?
C46 C47 C48 C43 0.9(15) . . . . ?
C44 C43 C48 C47 0.6(13) . . . . ?
As9 C43 C48 C47 179.3(7) . . . . ?
C11 As12 C49 C50 -25.2(8) . . . . ?
C55 As12 C49 C50 78.2(8) . . . . ?
Pt2 As12 C49 C50 -144.9(6) . . . . ?
C11 As12 C49 C54 156.7(7) . . . . ?
C55 As12 C49 C54 -99.9(7) . . . . ?
Pt2 As12 C49 C54 37.0(8) . . . . ?
C54 C49 C50 C51 -1.7(14) . . . . ?
As12 C49 C50 C51 -179.7(7) . . . . ?
C49 C50 C51 C52 1.3(16) . . . . ?
C50 C51 C52 C53 0.0(17) . . . . ?
C51 C52 C53 C54 -1.0(18) . . . . ?
C52 C53 C54 C49 0.6(18) . . . . ?
C50 C49 C54 C53 0.7(15) . . . . ?
As12 C49 C54 C53 178.9(8) . . . . ?
C49 As12 C55 C60 129.4(8) . . . . ?
C11 As12 C55 C60 -122.9(8) . . . . ?
Pt2 As12 C55 C60 -5.8(9) . . . . ?
C49 As12 C55 C56 -53.5(8) . . . . ?
C11 As12 C55 C56 54.2(8) . . . . ?
Pt2 As12 C55 C56 171.2(7) . . . . ?
C60 C55 C56 C57 -0.5(16) . . . . ?
As12 C55 C56 C57 -177.6(9) . . . . ?
C55 C56 C57 C58 -0.2(19) . . . . ?
C56 C57 C58 C59 0(2) . . . . ?
C57 C58 C59 C60 1(2) . . . . ?
C56 C55 C60 C59 1.7(16) . . . . ?
As12 C55 C60 C59 178.8(9) . . . . ?
C58 C59 C60 C55 -2.2(19) . . . . ?
C66 C61 C62 C63 1(3) . . . . ?
C61 C62 C63 C64 2(3) . . . . ?
C62 C63 C64 C65 -3(3) . . . . ?
C63 C64 C65 C66 2(3) . . . . ?
C64 C65 C66 C61 0(3) . . . . ?
C62 C61 C66 C65 -2(3) . . . . ?
C72 C67 C68 C69 0(3) . . . . ?
C67 C68 C69 C70 1(3) . . . . ?
C68 C69 C70 C71 -2(3) . . . . ?
C69 C70 C71 C72 3(3) . . . . ?
C68 C67 C72 C71 1(4) . . . . ?
C70 C71 C72 C67 -3(4) . . . . ?
