#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:26:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179377 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/74/4327492.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_4327492
loop_
_publ_author_name
'Zhaohui Li'
'Weiming Zheng'
'Huang Liu'
'K. F. Mok'
'T. S. Andy Hor'
_publ_section_title
;
 Interpolymetallic Assembly of d8-d10 Sulfide Aggregates from
 [Pt2(PPh3)4(μ-S)2] and Group 12 Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8481
_journal_page_last               8488
_journal_paper_doi               10.1021/ic034884+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C150 H134 Cd Cl13 O5 P8 Pt4 S4'
_chemical_formula_weight         3746.18
_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                 123.65(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.532(14)
_cell_length_b                   23.651(8)
_cell_length_c                   26.660(13)
_cell_measurement_temperature    293(2)
_cell_volume                     18650(14)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_method       'ω 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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            53619
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    3.444
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       'Prismatic crystal in capillary'
_exptl_crystal_F_000             7356
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.539
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         20484
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1186P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1982
_reflns_number_gt                13637
_reflns_number_total             20484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0348842Bsi20030725_103023.cif
_cod_data_source_block           kf32
_cod_original_cell_volume        18651(13)
_cod_database_code               4327492
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
Pt1 Pt 0.040817(10) 0.082956(14) 0.739253(13) 0.03657(10) Uani 1 1 d .
Pt2 Pt 0.053515(9) 0.321380(14) 0.804439(13) 0.03789(10) Uani 1 1 d .
Cd3 Cd 0.0000 0.20228(4) 0.7500 0.0446(2) Uani 1 2 d S
S1 S 0.03556(6) 0.11438(9) 0.81924(8) 0.0380(4) Uani 1 1 d .
S2 S -0.01319(6) 0.29006(9) 0.79643(9) 0.0402(4) Uani 1 1 d .
P1 P 0.03211(8) 0.05547(11) 0.65021(10) 0.0457(5) Uani 1 1 d .
P2 P 0.11300(7) 0.05064(10) 0.80297(10) 0.0433(5) Uani 1 1 d .
P3 P 0.08127(7) 0.34848(11) 0.90222(10) 0.0461(5) Uani 1 1 d .
P4 P 0.11320(7) 0.35258(10) 0.80122(10) 0.0458(5) Uani 1 1 d .
C1 C 0.0267(3) 0.1146(4) 0.6029(4) 0.052(2) Uani 1 1 d .
C2 C 0.0280(4) 0.1050(5) 0.5517(5) 0.072(3) Uani 1 1 d .
H2A H 0.0325 0.0688 0.5425 0.086 Uiso 1 1 calc R
C3 C 0.0226(5) 0.1499(8) 0.5157(6) 0.104(5) Uani 1 1 d .
H3A H 0.0219 0.1429 0.4809 0.124 Uiso 1 1 calc R
C4 C 0.0182(5) 0.2046(6) 0.5288(6) 0.081(4) Uani 1 1 d .
H4A H 0.0158 0.2348 0.5048 0.097 Uiso 1 1 calc R
C5 C 0.0175(4) 0.2124(5) 0.5791(5) 0.071(3) Uani 1 1 d .
H5A H 0.0144 0.2490 0.5891 0.085 Uiso 1 1 calc R
C6 C 0.0212(3) 0.1685(4) 0.6157(4) 0.054(2) Uani 1 1 d .
H6A H 0.0199 0.1757 0.6490 0.064 Uiso 1 1 calc R
C7 C 0.0743(3) 0.0112(4) 0.6487(4) 0.054(2) Uani 1 1 d .
C8 C 0.1139(3) 0.0371(5) 0.6605(4) 0.060(3) Uani 1 1 d .
H8A H 0.1193 0.0753 0.6701 0.072 Uiso 1 1 calc R
C9 C 0.1451(4) 0.0031(6) 0.6573(5) 0.077(3) Uani 1 1 d .
H9A H 0.1717 0.0194 0.6651 0.093 Uiso 1 1 calc R
C10 C 0.1378(5) -0.0513(6) 0.6434(6) 0.085(4) Uani 1 1 d .
H10A H 0.1591 -0.0729 0.6423 0.102 Uiso 1 1 calc R
C11 C 0.0987(5) -0.0752(6) 0.6309(7) 0.093(4) Uani 1 1 d .
H11A H 0.0931 -0.1131 0.6199 0.112 Uiso 1 1 calc R
C12 C 0.0675(4) -0.0454(5) 0.6341(5) 0.068(3) Uani 1 1 d .
H12A H 0.0415 -0.0632 0.6265 0.082 Uiso 1 1 calc R
C13 C -0.0187(3) 0.0123(4) 0.6052(4) 0.055(2) Uani 1 1 d .
C14 C -0.0482(4) 0.0207(6) 0.5431(5) 0.085(4) Uani 1 1 d .
H14A H -0.0455 0.0509 0.5230 0.102 Uiso 1 1 calc R
C15 C -0.0835(5) -0.0217(8) 0.5127(6) 0.112(6) Uani 1 1 d .
H15A H -0.1042 -0.0183 0.4713 0.134 Uiso 1 1 calc R
C16 C -0.0878(6) -0.0651(8) 0.5410(8) 0.113(6) Uani 1 1 d .
H16A H -0.1105 -0.0919 0.5198 0.135 Uiso 1 1 calc R
C17 C -0.0588(5) -0.0693(6) 0.6002(7) 0.094(4) Uani 1 1 d .
H17A H -0.0618 -0.0997 0.6199 0.113 Uiso 1 1 calc R
C18 C -0.0256(4) -0.0320(6) 0.6331(5) 0.076(3) Uani 1 1 d .
H18A H -0.0071 -0.0360 0.6747 0.092 Uiso 1 1 calc R
C19 C 0.1390(3) 0.0542(4) 0.8846(4) 0.051(2) Uani 1 1 d .
C20 C 0.1480(3) 0.1058(5) 0.9120(4) 0.070(3) Uani 1 1 d .
H20A H 0.1375 0.1377 0.8876 0.084 Uiso 1 1 calc R
C21 C 0.1717(4) 0.1137(7) 0.9742(5) 0.081(4) Uani 1 1 d .
H21A H 0.1760 0.1498 0.9904 0.098 Uiso 1 1 calc R
C22 C 0.1884(5) 0.0676(8) 1.0103(6) 0.100(5) Uani 1 1 d .
H22A H 0.2044 0.0716 1.0519 0.120 Uiso 1 1 calc R
C23 C 0.1820(5) 0.0168(9) 0.9861(6) 0.126(7) Uani 1 1 d .
H23A H 0.1949 -0.0140 1.0118 0.151 Uiso 1 1 calc R
C24 C 0.1554(4) 0.0064(6) 0.9205(5) 0.079(4) Uani 1 1 d .
H24A H 0.1500 -0.0299 0.9045 0.095 Uiso 1 1 calc R
C25 C 0.1154(3) -0.0240(4) 0.7898(4) 0.053(2) Uani 1 1 d .
C26 C 0.0813(4) -0.0572(5) 0.7834(5) 0.072(3) Uani 1 1 d .
H26A H 0.0575 -0.0405 0.7833 0.086 Uiso 1 1 calc R
C27 C 0.0817(6) -0.1155(6) 0.7771(6) 0.096(4) Uani 1 1 d .
H27A H 0.0587 -0.1372 0.7741 0.115 Uiso 1 1 calc R
C28 C 0.1135(6) -0.1403(6) 0.7753(7) 0.101(5) Uani 1 1 d .
H28A H 0.1134 -0.1794 0.7717 0.121 Uiso 1 1 calc R
C29 C 0.1459(6) -0.1101(7) 0.7786(7) 0.106(5) Uani 1 1 d .
H29A H 0.1677 -0.1285 0.7757 0.128 Uiso 1 1 calc R
C30 C 0.1491(4) -0.0501(5) 0.7866(5) 0.071(3) Uani 1 1 d .
H30A H 0.1725 -0.0296 0.7895 0.086 Uiso 1 1 calc R
C31 C 0.1560(3) 0.0891(4) 0.7996(4) 0.052(2) Uani 1 1 d .
C32 C 0.2012(3) 0.0714(5) 0.8339(5) 0.070(3) Uani 1 1 d .
H32A H 0.2093 0.0381 0.8561 0.084 Uiso 1 1 calc R
C33 C 0.2343(4) 0.1053(6) 0.8343(7) 0.091(4) Uani 1 1 d .
H33A H 0.2646 0.0951 0.8590 0.109 Uiso 1 1 calc R
C34 C 0.2233(4) 0.1501(6) 0.8008(6) 0.084(4) Uani 1 1 d .
H34A H 0.2455 0.1706 0.8005 0.100 Uiso 1 1 calc R
C35 C 0.1788(4) 0.1673(5) 0.7659(6) 0.076(3) Uani 1 1 d .
H35A H 0.1714 0.1999 0.7427 0.091 Uiso 1 1 calc R
C36 C 0.1453(4) 0.1370(5) 0.7646(5) 0.065(3) Uani 1 1 d .
H36A H 0.1154 0.1487 0.7402 0.078 Uiso 1 1 calc R
C37 C 0.0391(3) 0.3901(5) 0.9066(4) 0.056(2) Uani 1 1 d .
C38 C 0.0170(4) 0.4322(5) 0.8656(6) 0.075(3) Uani 1 1 d .
H38A H 0.0209 0.4364 0.8340 0.090 Uiso 1 1 calc R
C39 C -0.0106(4) 0.4683(6) 0.8706(6) 0.096(4) Uani 1 1 d .
H39A H -0.0262 0.4967 0.8423 0.115 Uiso 1 1 calc R
C40 C -0.0153(5) 0.4620(9) 0.9189(9) 0.132(8) Uani 1 1 d .
H40A H -0.0332 0.4871 0.9237 0.158 Uiso 1 1 calc R
C41 C 0.0064(6) 0.4193(8) 0.9588(8) 0.112(6) Uani 1 1 d .
H41A H 0.0031 0.4147 0.9908 0.134 Uiso 1 1 calc R
C42 C 0.0331(4) 0.3829(6) 0.9519(6) 0.085(4) Uani 1 1 d .
H42A H 0.0473 0.3530 0.9787 0.102 Uiso 1 1 calc R
C43 C 0.1309(3) 0.3945(4) 0.9443(4) 0.055(2) Uani 1 1 d .
C44 C 0.1744(3) 0.3702(5) 0.9714(4) 0.063(3) Uani 1 1 d .
H44A H 0.1780 0.3317 0.9679 0.075 Uiso 1 1 calc R
C45 C 0.2121(4) 0.4062(7) 1.0039(5) 0.088(4) Uani 1 1 d .
H45A H 0.2408 0.3907 1.0214 0.106 Uiso 1 1 calc R
C46 C 0.2087(4) 0.4621(6) 1.0108(6) 0.089(4) Uani 1 1 d .
H46A H 0.2344 0.4846 1.0322 0.107 Uiso 1 1 calc R
C47 C 0.1663(4) 0.4851(6) 0.9854(6) 0.084(4) Uani 1 1 d .
H47A H 0.1635 0.5235 0.9905 0.101 Uiso 1 1 calc R
C48 C 0.1272(3) 0.4517(5) 0.9520(5) 0.067(3) Uani 1 1 d .
H48A H 0.0988 0.4680 0.9350 0.080 Uiso 1 1 calc R
C49 C 0.0970(3) 0.2891(4) 0.9541(4) 0.050(2) Uani 1 1 d .
C50 C 0.1237(4) 0.2974(5) 1.0171(4) 0.068(3) Uani 1 1 d .
H50A H 0.1349 0.3333 1.0321 0.082 Uiso 1 1 calc R
C51 C 0.1334(4) 0.2548(6) 1.0562(5) 0.075(3) Uani 1 1 d .
H51A H 0.1493 0.2617 1.0974 0.090 Uiso 1 1 calc R
C52 C 0.1194(4) 0.2017(6) 1.0343(6) 0.082(4) Uani 1 1 d .
H52A H 0.1270 0.1723 1.0614 0.098 Uiso 1 1 calc R
C53 C 0.0944(4) 0.1896(5) 0.9735(5) 0.068(3) Uani 1 1 d .
H53A H 0.0847 0.1531 0.9593 0.081 Uiso 1 1 calc R
C54 C 0.0841(3) 0.2355(4) 0.9337(4) 0.056(2) Uani 1 1 d .
H54A H 0.0680 0.2286 0.8925 0.067 Uiso 1 1 calc R
C55 C 0.1094(3) 0.3489(4) 0.7301(4) 0.051(2) Uani 1 1 d .
C56 C 0.1078(4) 0.2993(5) 0.7058(6) 0.074(3) Uani 1 1 d .
H56A H 0.1043 0.2675 0.7233 0.088 Uiso 1 1 calc R
C57 C 0.1110(4) 0.2899(7) 0.6559(6) 0.091(4) Uani 1 1 d .
H57A H 0.1110 0.2541 0.6415 0.109 Uiso 1 1 calc R
C58 C 0.1142(5) 0.3389(9) 0.6309(6) 0.112(6) Uani 1 1 d .
H58A H 0.1163 0.3361 0.5977 0.135 Uiso 1 1 calc R
C59 C 0.1145(5) 0.3942(8) 0.6530(6) 0.098(4) Uani 1 1 d .
H59A H 0.1157 0.4270 0.6346 0.118 Uiso 1 1 calc R
C60 C 0.1130(4) 0.3953(5) 0.7020(5) 0.074(3) Uani 1 1 d .
H60A H 0.1146 0.4306 0.7185 0.089 Uiso 1 1 calc R
C61 C 0.1234(3) 0.4272(4) 0.8199(5) 0.058(2) Uani 1 1 d .
C62 C 0.1657(4) 0.4522(5) 0.8563(5) 0.078(3) Uani 1 1 d .
H62A H 0.1910 0.4288 0.8749 0.094 Uiso 1 1 calc R
C63 C 0.1722(6) 0.5080(6) 0.8660(7) 0.102(5) Uani 1 1 d .
H63A H 0.2008 0.5239 0.8894 0.122 Uiso 1 1 calc R
C64 C 0.1321(9) 0.5412(7) 0.8382(9) 0.133(7) Uani 1 1 d .
H64A H 0.1351 0.5802 0.8432 0.159 Uiso 1 1 calc R
C65 C 0.0882(7) 0.5186(7) 0.8034(8) 0.118(5) Uani 1 1 d .
H65A H 0.0624 0.5409 0.7876 0.141 Uiso 1 1 calc R
C66 C 0.0859(4) 0.4606(5) 0.7945(5) 0.073(3) Uani 1 1 d .
H66A H 0.0576 0.4438 0.7701 0.088 Uiso 1 1 calc R
C67 C 0.1653(3) 0.3134(4) 0.8475(4) 0.050(2) Uani 1 1 d .
C68 C 0.2029(3) 0.3258(5) 0.8447(5) 0.067(3) Uani 1 1 d .
H68A H 0.2009 0.3545 0.8194 0.080 Uiso 1 1 calc R
C69 C 0.2432(3) 0.2954(6) 0.8796(6) 0.079(4) Uani 1 1 d .
H69A H 0.2682 0.3041 0.8782 0.095 Uiso 1 1 calc R
C70 C 0.2457(4) 0.2516(6) 0.9168(6) 0.088(4) Uani 1 1 d .
H70A H 0.2728 0.2322 0.9417 0.105 Uiso 1 1 calc R
C71 C 0.2078(4) 0.2373(5) 0.9161(5) 0.075(3) Uani 1 1 d .
H71A H 0.2088 0.2068 0.9388 0.090 Uiso 1 1 calc R
C72 C 0.1686(3) 0.2677(4) 0.8823(5) 0.059(3) Uani 1 1 d .
H72A H 0.1435 0.2574 0.8827 0.071 Uiso 1 1 calc R
Cl1 Cl 0.20636(18) -0.2311(2) 0.7361(2) 0.0542(12) Uani 0.50 1 d PD
O11 O 0.1840(5) -0.1888(6) 0.6953(6) 0.083(5) Uani 0.50 1 d PD
O12 O 0.1953(5) -0.2840(6) 0.7144(7) 0.077(4) Uani 0.50 1 d PD
O13 O 0.2119(7) -0.2188(7) 0.7878(8) 0.105(6) Uani 0.50 1 d PD
O14 O 0.2484(10) -0.2277(9) 0.7503(11) 0.37(4) Uani 0.50 1 d PD
C73 C 0.2368(9) 0.4204(10) 0.7325(12) 0.191(10) Uiso 1 1 d .
H73A H 0.2179 0.3872 0.7228 0.229 Uiso 1 1 calc R
H73B H 0.2677 0.4068 0.7527 0.229 Uiso 1 1 calc R
Cl2 Cl 0.2239(3) 0.4469(4) 0.6668(4) 0.217(3) Uiso 1 1 d .
Cl3 Cl 0.2339(2) 0.4547(3) 0.7817(3) 0.185(2) Uiso 1 1 d .
C75 C 0.2068(11) 0.1662(14) 0.6360(16) 0.121(11) Uiso 0.50 1 d P
H75A H 0.2202 0.1806 0.6765 0.146 Uiso 0.50 1 calc PR
H75B H 0.2130 0.1931 0.6140 0.146 Uiso 0.50 1 calc PR
Cl6 Cl 0.1530(3) 0.1603(4) 0.6036(4) 0.123(3) Uiso 0.50 1 d P
Cl7 Cl 0.2326(5) 0.0980(6) 0.6394(7) 0.189(5) Uiso 0.50 1 d P
C76 C 0.0652(12) -0.2411(16) 0.6273(17) 0.131(12) Uiso 0.50 1 d P
H76A H 0.0939 -0.2414 0.6660 0.157 Uiso 0.50 1 calc PR
H76B H 0.0691 -0.2177 0.6006 0.157 Uiso 0.50 1 calc PR
Cl8 Cl 0.0309(4) -0.2111(5) 0.6360(5) 0.148(4) Uiso 0.50 1 d P
Cl9 Cl 0.0544(5) -0.3141(6) 0.5974(6) 0.179(5) Uiso 0.50 1 d P
C74 C 0.1550(8) 0.5810(9) 0.6708(10) 0.118(7) Uiso 0.75 1 d P
H74A H 0.1569 0.6220 0.6716 0.142 Uiso 0.75 1 calc PR
H74B H 0.1857 0.5666 0.6942 0.142 Uiso 0.75 1 calc PR
Cl4 Cl 0.1284(3) 0.5611(4) 0.7061(4) 0.167(3) Uiso 0.75 1 d P
Cl5 Cl 0.1314(2) 0.5602(3) 0.6008(3) 0.140(2) Uiso 0.75 1 d P
O99 O 0.2489(8) 0.6164(10) 1.0464(12) 0.144(8) Uiso 0.50 1 d PD
H99A H 0.2202 0.6254 1.0505 0.100 Uiso 0.50 1 d PD
H99B H 0.2479 0.6578 1.0556 0.100 Uiso 0.50 1 d PD
C77 C 0.1633(18) 0.685(4) 0.822(3) 0.20(4) Uiso 0.25 1 d PD
H77A H 0.1656 0.6480 0.8071 0.238 Uiso 0.25 1 calc PR
H77B H 0.1737 0.7134 0.8061 0.238 Uiso 0.25 1 calc PR
Cl10 Cl 0.1078(11) 0.6978(13) 0.7980(15) 0.206(12) Uiso 0.25 1 d PD
Cl11 Cl 0.1939(11) 0.6856(13) 0.8953(15) 0.200(11) Uiso 0.25 1 d PD
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
_geom_angle_site_symmetry_3
P2 Pt1 P1 97.22(8) . .
P2 Pt1 S1 92.97(8) . .
P1 Pt1 S1 169.64(7) . .
P2 Pt1 S1 174.18(7) . 2_556
P1 Pt1 S1 87.69(8) . 2_556
S1 Pt1 S1 82.03(8) . 2_556
P2 Pt1 Cd3 126.55(6) . .
P1 Pt1 Cd3 121.42(6) . .
S1 Pt1 Cd3 52.12(5) . .
S1 Pt1 Cd3 52.06(5) 2_556 .
P4 Pt2 P3 97.33(9) . .
P4 Pt2 S2 92.78(8) . 2_556
P3 Pt2 S2 169.78(7) . 2_556
P4 Pt2 S2 173.90(7) . .
P3 Pt2 S2 88.21(8) . .
S2 Pt2 S2 81.62(8) 2_556 .
P4 Pt2 Cd3 125.87(6) . .
P3 Pt2 Cd3 121.48(6) . .
S2 Pt2 Cd3 51.99(5) 2_556 .
S2 Pt2 Cd3 51.93(5) . .
S2 Cd3 S2 73.40(10) 2_556 .
S2 Cd3 S1 116.60(7) 2_556 2_556
S2 Cd3 S1 146.74(6) . 2_556
S2 Cd3 S1 146.74(6) 2_556 .
S2 Cd3 S1 116.60(7) . .
S1 Cd3 S1 73.60(9) 2_556 .
S2 Cd3 Pt2 45.86(5) 2_556 .
S2 Cd3 Pt2 46.28(5) . .
S1 Cd3 Pt2 160.68(4) 2_556 .
S1 Cd3 Pt2 116.23(5) . .
S2 Cd3 Pt2 46.28(5) 2_556 2_556
S2 Cd3 Pt2 45.86(5) . 2_556
S1 Cd3 Pt2 116.23(5) 2_556 2_556
S1 Cd3 Pt2 160.68(4) . 2_556
Pt2 Cd3 Pt2 60.18(3) . 2_556
S2 Cd3 Pt1 160.74(5) 2_556 2_556
S2 Cd3 Pt1 116.44(5) . 2_556
S1 Cd3 Pt1 45.88(5) 2_556 2_556
S1 Cd3 Pt1 46.27(5) . 2_556
Pt2 Cd3 Pt1 152.744(18) . 2_556
Pt2 Cd3 Pt1 127.61(3) 2_556 2_556
S2 Cd3 Pt1 116.44(5) 2_556 .
S2 Cd3 Pt1 160.74(5) . .
S1 Cd3 Pt1 46.27(5) 2_556 .
S1 Cd3 Pt1 45.88(5) . .
Pt2 Cd3 Pt1 127.61(3) . .
Pt2 Cd3 Pt1 152.744(18) 2_556 .
Pt1 Cd3 Pt1 59.92(3) 2_556 .
Pt1 S1 Pt1 86.68(7) . 2_556
Pt1 S1 Cd3 82.00(6) . .
Pt1 S1 Cd3 81.67(6) 2_556 .
Pt2 S2 Pt2 87.14(7) 2_556 .
Pt2 S2 Cd3 82.14(7) 2_556 .
Pt2 S2 Cd3 81.79(6) . .
C1 P1 C13 106.7(5) . .
C1 P1 C7 101.3(4) . .
C13 P1 C7 100.8(4) . .
C1 P1 Pt1 113.5(3) . .
C13 P1 Pt1 110.6(3) . .
C7 P1 Pt1 122.2(3) . .
C25 P2 C31 110.2(4) . .
C25 P2 C19 103.1(4) . .
C31 P2 C19 98.7(4) . .
C25 P2 Pt1 109.6(3) . .
C31 P2 Pt1 115.0(3) . .
C19 P2 Pt1 119.1(3) . .
C49 P3 C43 101.9(4) . .
C49 P3 C37 106.2(5) . .
C43 P3 C37 100.6(4) . .
C49 P3 Pt2 113.7(3) . .
C43 P3 Pt2 121.4(3) . .
C37 P3 Pt2 111.4(3) . .
C67 P4 C61 109.8(5) . .
C67 P4 C55 98.2(4) . .
C61 P4 C55 102.8(5) . .
C67 P4 Pt2 115.3(3) . .
C61 P4 Pt2 110.5(3) . .
C55 P4 Pt2 119.0(3) . .
C6 C1 C2 118.6(9) . .
C6 C1 P1 121.3(7) . .
C2 C1 P1 120.0(8) . .
C3 C2 C1 119.2(12) . .
C4 C3 C2 122.9(11) . .
C5 C4 C3 116.3(11) . .
C4 C5 C6 123.0(12) . .
C1 C6 C5 119.9(9) . .
C12 C7 C8 119.0(9) . .
C12 C7 P1 122.8(8) . .
C8 C7 P1 118.1(8) . .
C7 C8 C9 117.5(11) . .
C10 C9 C8 122.0(12) . .
C9 C10 C11 119.3(11) . .
C12 C11 C10 121.8(13) . .
C11 C12 C7 120.3(12) . .
C18 C13 C14 120.3(11) . .
C18 C13 P1 118.4(8) . .
C14 C13 P1 121.2(9) . .
C13 C14 C15 114.3(13) . .
C16 C15 C14 123.4(13) . .
C17 C16 C15 118.3(14) . .
C16 C17 C18 123.5(15) . .
C17 C18 C13 120.0(12) . .
C20 C19 C24 118.3(10) . .
C20 C19 P2 119.4(8) . .
C24 C19 P2 121.8(8) . .
C19 C20 C21 124.4(12) . .
C22 C21 C20 118.3(14) . .
C23 C22 C21 119.7(13) . .
C22 C23 C24 123.7(15) . .
C19 C24 C23 115.5(14) . .
C26 C25 C30 117.9(10) . .
C26 C25 P2 116.7(8) . .
C30 C25 P2 125.4(9) . .
C25 C26 C27 120.9(12) . .
C28 C27 C26 121.5(15) . .
C27 C28 C29 119.9(14) . .
C28 C29 C30 123.0(13) . .
C25 C30 C29 116.7(12) . .
C36 C31 C32 118.2(10) . .
C36 C31 P2 121.2(7) . .
C32 C31 P2 120.5(8) . .
C31 C32 C33 118.9(12) . .
C34 C33 C32 121.5(12) . .
C33 C34 C35 120.2(11) . .
C36 C35 C34 121.0(12) . .
C35 C36 C31 120.1(11) . .
C42 C37 C38 120.5(10) . .
C42 C37 P3 121.6(9) . .
C38 C37 P3 117.6(8) . .
C37 C38 C39 120.2(13) . .
C38 C39 C40 119.1(15) . .
C41 C40 C39 119.8(14) . .
C40 C41 C42 120.0(16) . .
C37 C42 C41 120.4(15) . .
C48 C43 C44 119.2(9) . .
C48 C43 P3 122.1(7) . .
C44 C43 P3 118.7(8) . .
C45 C44 C43 117.7(11) . .
C46 C45 C44 123.4(11) . .
C45 C46 C47 118.5(11) . .
C46 C47 C48 121.1(12) . .
C43 C48 C47 120.1(10) . .
C54 C49 C50 117.5(10) . .
C54 C49 P3 121.5(7) . .
C50 C49 P3 121.0(8) . .
C51 C50 C49 122.1(11) . .
C50 C51 C52 118.7(11) . .
C51 C52 C53 122.8(11) . .
C52 C53 C54 116.9(12) . .
C49 C54 C53 121.8(9) . .
C56 C55 C60 115.5(10) . .
C56 C55 P4 120.6(8) . .
C60 C55 P4 123.5(8) . .
C55 C56 C57 126.6(13) . .
C58 C57 C56 113.3(14) . .
C57 C58 C59 123.6(14) . .
C60 C59 C58 115.2(14) . .
C59 C60 C55 125.7(13) . .
C66 C61 C62 118.8(11) . .
C66 C61 P4 115.9(8) . .
C62 C61 P4 125.3(9) . .
C63 C62 C61 123.8(14) . .
C62 C63 C64 115.3(14) . .
C65 C64 C63 124.0(15) . .
C66 C65 C64 115.3(17) . .
C61 C66 C65 122.7(14) . .
C72 C67 C68 117.8(9) . .
C72 C67 P4 122.1(7) . .
C68 C67 P4 119.9(8) . .
C69 C68 C67 120.5(11) . .
C68 C69 C70 119.4(11) . .
C71 C70 C69 119.5(11) . .
C72 C71 C70 120.5(12) . .
C71 C72 C67 122.0(10) . .
O13 Cl1 O14 101.4(15) . .
O13 Cl1 O12 119.9(11) . .
O14 Cl1 O12 101.2(11) . .
O13 Cl1 O11 110.9(9) . .
O14 Cl1 O11 104.4(14) . .
O12 Cl1 O11 116.0(9) . .
Cl3 C73 Cl2 124.6(16) . .
Cl6 C75 Cl7 111(2) . .
Cl8 C76 Cl9 120(2) . .
Cl5 C74 Cl4 116.6(14) . .
Cl11 C77 Cl10 107(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 P2 2.285(2) .
Pt1 P1 2.311(2) .
Pt1 S1 2.361(2) .
Pt1 S1 2.379(2) 2_556
Pt1 Cd3 3.2573(12) .
Pt2 P4 2.292(2) .
Pt2 P3 2.309(3) .
Pt2 S2 2.359(2) 2_556
Pt2 S2 2.377(2) .
Pt2 Cd3 3.2556(13) .
Cd3 S2 2.590(2) 2_556
Cd3 S2 2.590(2) .
Cd3 S1 2.596(2) 2_556
Cd3 S1 2.596(2) .
Cd3 Pt2 3.2556(13) 2_556
Cd3 Pt1 3.2573(12) 2_556
S1 Pt1 2.379(2) 2_556
S2 Pt2 2.359(2) 2_556
P1 C1 1.821(10) .
P1 C13 1.828(10) .
P1 C7 1.847(9) .
P2 C25 1.810(10) .
P2 C31 1.823(10) .
P2 C19 1.835(9) .
P3 C49 1.828(10) .
P3 C43 1.833(9) .
P3 C37 1.851(9) .
P4 C67 1.810(9) .
P4 C61 1.815(11) .
P4 C55 1.826(9) .
C1 C6 1.360(13) .
C1 C2 1.409(13) .
C2 C3 1.370(17) .
C3 C4 1.373(19) .
C4 C5 1.365(15) .
C5 C6 1.381(14) .
C7 C12 1.376(14) .
C7 C8 1.401(14) .
C8 C9 1.413(14) .
C9 C10 1.325(17) .
C10 C11 1.360(19) .
C11 C12 1.353(16) .
C13 C18 1.384(15) .
C13 C14 1.399(14) .
C14 C15 1.451(19) .
C15 C16 1.33(2) .
C16 C17 1.33(2) .
C17 C18 1.339(16) .
C19 C20 1.368(15) .
C19 C24 1.385(15) .
C20 C21 1.393(14) .
C21 C22 1.36(2) .
C22 C23 1.32(2) .
C23 C24 1.476(18) .
C25 C26 1.373(15) .
C25 C30 1.392(13) .
C26 C27 1.390(17) .
C27 C28 1.30(2) .
C28 C29 1.31(2) .
C29 C30 1.43(2) .
C31 C36 1.380(14) .
C31 C32 1.399(13) .
C32 C33 1.420(16) .
C33 C34 1.297(18) .
C34 C35 1.379(17) .
C35 C36 1.374(14) .
C37 C42 1.347(15) .
C37 C38 1.361(16) .
C38 C39 1.365(16) .
C39 C40 1.39(2) .
C40 C41 1.36(2) .
C41 C42 1.366(18) .
C43 C48 1.386(15) .
C43 C44 1.415(13) .
C44 C45 1.408(15) .
C45 C46 1.350(17) .
C46 C47 1.375(17) .
C47 C48 1.408(14) .
C49 C54 1.355(14) .
C49 C50 1.411(13) .
C50 C51 1.350(15) .
C51 C52 1.357(17) .
C52 C53 1.380(16) .
C53 C54 1.415(14) .
C55 C56 1.328(15) .
C55 C60 1.376(14) .
C56 C57 1.413(15) .
C57 C58 1.37(2) .
C58 C59 1.43(2) .
C59 C60 1.336(16) .
C61 C66 1.363(15) .
C61 C62 1.392(14) .
C62 C63 1.340(18) .
C63 C64 1.42(2) .
C64 C65 1.41(3) .
C65 C66 1.386(18) .
C67 C72 1.386(14) .
C67 C68 1.410(13) .
C68 C69 1.401(15) .
C69 C70 1.403(18) .
C70 C71 1.382(16) .
C71 C72 1.369(14) .
Cl1 O13 1.314(17) .
Cl1 O14 1.32(3) .
Cl1 O12 1.342(16) .
Cl1 O11 1.363(15) .
C73 Cl3 1.59(2) .
C73 Cl2 1.67(2) .
C75 Cl6 1.61(3) .
C75 Cl7 1.83(3) .
C76 Cl8 1.53(3) .
C76 Cl9 1.85(4) .
C74 Cl5 1.64(2) .
C74 Cl4 1.73(2) .
C77 Cl11 1.63(5) .
C77 Cl10 1.73(5) .
