#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008651.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_7008651
loop_
_publ_author_name
'Devoy, Sarah M.'
'Henderson, William'
'Nicholson, Brian K.'
'Fawcett, John'
'Hor, T. S. Andy'
_publ_section_title
;
 Syntheses and ligand interconversions of copper(II) derivatives of the
 metalloligand [Pt2(mu-S)2(PPh3)4].
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2780
_journal_page_last               2787
_journal_paper_doi               10.1039/b505648a
_journal_year                    2005
_chemical_formula_moiety
'C82 H68 Cu N2 P4 Pt2 S2, 2(P F6), 0.5 (C H2 Cl2)'
_chemical_formula_sum            'C82.5 H69 Cl Cu F12 N2 P6 Pt2 S2'
_chemical_formula_weight         2055.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.8190(10)
_cell_angle_beta                 104.5400(10)
_cell_angle_gamma                117.2980(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4963(10)
_cell_length_b                   13.7184(10)
_cell_length_c                   24.7430(18)
_cell_measurement_temperature    158(2)
_cell_volume                     3895.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50168
_diffrn_reflns_theta_full        26.53
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    4.140
_exptl_absorpt_correction_T_max  0.4628
_exptl_absorpt_correction_T_min  0.1305
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.619
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         15757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0210
_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)+(0.0211P)²+6.4613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                14615
_reflns_number_total             15757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505648a.txt
_cod_data_source_block           whpf
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C82.50 H69 Cl Cu F12 N2 P6 Pt2 S2'
_cod_database_code               7008651
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.007450(8) 0.965265(8) 0.270498(4) 0.01504(3) Uani 1 1 d . . .
Pt2 Pt -0.272749(8) 0.806803(8) 0.194444(4) 0.01602(3) Uani 1 1 d . . .
Cu1 Cu -0.14489(3) 0.74387(3) 0.290242(14) 0.02190(7) Uani 1 1 d . . .
S1 S -0.10052(6) 0.79598(6) 0.20793(3) 0.01885(13) Uani 1 1 d . . .
S2 S -0.17368(6) 0.89617(5) 0.28828(3) 0.01836(13) Uani 1 1 d . . .
P1 P 0.16640(6) 0.99150(6) 0.24218(3) 0.02049(14) Uani 1 1 d . . .
P2 P 0.09099(6) 1.11436(6) 0.33904(3) 0.01818(13) Uani 1 1 d . . .
P3 P -0.35222(6) 0.70464(6) 0.10658(3) 0.01846(14) Uani 1 1 d . . .
P4 P -0.42676(6) 0.83052(6) 0.20203(3) 0.02013(14) Uani 1 1 d . . .
N11 N -0.1566(2) 0.7112(2) 0.36830(11) 0.0298(6) Uani 1 1 d . . .
N21 N -0.1299(2) 0.6042(2) 0.28954(11) 0.0311(6) Uani 1 1 d . . .
C11 C -0.1316(3) 0.6297(3) 0.38473(14) 0.0323(7) Uani 1 1 d . . .
C12 C -0.1233(4) 0.6056(4) 0.43965(17) 0.0502(10) Uani 1 1 d . . .
H12 H -0.1032 0.5496 0.4512 0.060 Uiso 1 1 calc R . .
C13 C -0.1442(4) 0.6633(4) 0.47678(17) 0.0598(12) Uani 1 1 d . . .
H13 H -0.1380 0.6481 0.5145 0.072 Uiso 1 1 calc R . .
C14 C -0.1747(4) 0.7444(4) 0.45946(16) 0.0494(10) Uani 1 1 d . . .
H14 H -0.1918 0.7836 0.4845 0.059 Uiso 1 1 calc R . .
C22 C -0.0923(4) 0.4813(3) 0.34841(18) 0.0489(10) Uani 1 1 d . . .
H22 H -0.0819 0.4578 0.3844 0.059 Uiso 1 1 calc R . .
C23 C -0.0838(4) 0.4287(3) 0.3030(2) 0.0573(12) Uani 1 1 d . . .
H23 H -0.0669 0.3688 0.3077 0.069 Uiso 1 1 calc R . .
C24 C -0.0998(4) 0.4630(3) 0.2514(2) 0.0533(11) Uani 1 1 d . . .
H24 H -0.0954 0.4264 0.2198 0.064 Uiso 1 1 calc R . .
C15 C -0.1793(3) 0.7662(3) 0.40459(14) 0.0362(7) Uani 1 1 d . . .
H15 H -0.1991 0.8220 0.3923 0.043 Uiso 1 1 calc R . .
C25 C -0.1225(3) 0.5520(3) 0.24565(17) 0.0417(8) Uani 1 1 d . . .
H25 H -0.1329 0.5764 0.2099 0.050 Uiso 1 1 calc R . .
C21 C -0.1163(3) 0.5691(3) 0.34040(15) 0.0342(7) Uani 1 1 d . . .
C111 C 0.3159(2) 1.0963(3) 0.28059(12) 0.0274(6) Uani 1 1 d . . .
C112 C 0.3920(3) 1.0704(3) 0.32025(14) 0.0380(8) Uani 1 1 d . . .
H112 H 0.3678 0.9959 0.3270 0.046 Uiso 1 1 calc R . .
C113 C 0.5022(3) 1.1537(4) 0.34947(16) 0.0495(10) Uani 1 1 d . . .
H113 H 0.5533 1.1357 0.3761 0.059 Uiso 1 1 calc R . .
C114 C 0.5388(3) 1.2618(4) 0.34062(16) 0.0521(11) Uani 1 1 d . . .
H114 H 0.6142 1.3183 0.3614 0.062 Uiso 1 1 calc R . .
C115 C 0.4653(3) 1.2879(3) 0.30136(16) 0.0451(9) Uani 1 1 d . . .
H115 H 0.4903 1.3627 0.2952 0.054 Uiso 1 1 calc R . .
C116 C 0.3549(3) 1.2053(3) 0.27079(14) 0.0352(7) Uani 1 1 d . . .
H116 H 0.3058 1.2237 0.2430 0.042 Uiso 1 1 calc R . .
C121 C 0.1526(3) 1.0223(3) 0.17022(12) 0.0260(6) Uani 1 1 d . . .
C122 C 0.0624(3) 1.0424(2) 0.14150(12) 0.0267(6) Uani 1 1 d . . .
H122 H 0.0069 1.0397 0.1595 0.032 Uiso 1 1 calc R . .
C123 C 0.0534(3) 1.0662(3) 0.08658(13) 0.0363(8) Uani 1 1 d . . .
H123 H -0.0072 1.0813 0.0673 0.044 Uiso 1 1 calc R . .
C124 C 0.1327(4) 1.0681(3) 0.06018(14) 0.0455(10) Uani 1 1 d . . .
H124 H 0.1259 1.0838 0.0226 0.055 Uiso 1 1 calc R . .
C125 C 0.2217(3) 1.0473(4) 0.08781(15) 0.0498(10) Uani 1 1 d . . .
H125 H 0.2754 1.0480 0.0691 0.060 Uiso 1 1 calc R . .
C126 C 0.2330(3) 1.0255(3) 0.14297(14) 0.0399(8) Uani 1 1 d . . .
H126 H 0.2954 1.0128 0.1623 0.048 Uiso 1 1 calc R . .
C131 C 0.1675(3) 0.8590(3) 0.24073(13) 0.0285(7) Uani 1 1 d . . .
C132 C 0.1817(3) 0.8146(3) 0.29124(16) 0.0378(8) Uani 1 1 d . . .
H132 H 0.1968 0.8560 0.3262 0.045 Uiso 1 1 calc R . .
C133 C 0.1734(4) 0.7094(4) 0.2897(2) 0.0541(11) Uani 1 1 d . . .
H133 H 0.1865 0.6806 0.3239 0.065 Uiso 1 1 calc R . .
C134 C 0.1462(4) 0.6464(4) 0.2386(2) 0.0635(13) Uani 1 1 d . . .
H134 H 0.1408 0.5748 0.2379 0.076 Uiso 1 1 calc R . .
C135 C 0.1270(4) 0.6872(4) 0.1893(2) 0.0606(12) Uani 1 1 d . . .
H135 H 0.1054 0.6426 0.1544 0.073 Uiso 1 1 calc R . .
C136 C 0.1389(3) 0.7936(3) 0.18974(16) 0.0422(9) Uani 1 1 d . . .
H136 H 0.1275 0.8218 0.1552 0.051 Uiso 1 1 calc R . .
C211 C -0.0115(2) 1.1160(2) 0.37482(12) 0.0215(6) Uani 1 1 d . . .
C212 C -0.0870(3) 1.1558(3) 0.34821(15) 0.0326(7) Uani 1 1 d . . .
H212 H -0.0797 1.1857 0.3141 0.039 Uiso 1 1 calc R . .
C213 C -0.1724(3) 1.1521(3) 0.37094(17) 0.0407(8) Uani 1 1 d . . .
H213 H -0.2225 1.1805 0.3528 0.049 Uiso 1 1 calc R . .
C214 C -0.1847(3) 1.1070(3) 0.42013(16) 0.0424(9) Uani 1 1 d . . .
H214 H -0.2423 1.1054 0.4362 0.051 Uiso 1 1 calc R . .
C215 C -0.1128(3) 1.0646(3) 0.44560(15) 0.0427(9) Uani 1 1 d . . .
H215 H -0.1223 1.0321 0.4788 0.051 Uiso 1 1 calc R . .
C216 C -0.0264(3) 1.0690(3) 0.42311(13) 0.0318(7) Uani 1 1 d . . .
H216 H 0.0226 1.0394 0.4411 0.038 Uiso 1 1 calc R . .
C221 C 0.2068(3) 1.1082(3) 0.39372(12) 0.0240(6) Uani 1 1 d . . .
C222 C 0.1850(3) 1.0043(3) 0.40925(13) 0.0300(7) Uani 1 1 d . . .
H222 H 0.1112 0.9414 0.3926 0.036 Uiso 1 1 calc R . .
C223 C 0.2705(3) 0.9923(3) 0.44886(14) 0.0387(8) Uani 1 1 d . . .
H223 H 0.2547 0.9216 0.4596 0.046 Uiso 1 1 calc R . .
C224 C 0.3783(3) 1.0831(4) 0.47246(14) 0.0446(9) Uani 1 1 d . . .
H224 H 0.4369 1.0749 0.4994 0.054 Uiso 1 1 calc R . .
C225 C 0.4015(3) 1.1858(4) 0.45708(15) 0.0443(9) Uani 1 1 d . . .
H225 H 0.4760 1.2481 0.4735 0.053 Uiso 1 1 calc R . .
C226 C 0.3165(3) 1.1988(3) 0.41771(13) 0.0320(7) Uani 1 1 d . . .
H226 H 0.3332 1.2697 0.4071 0.038 Uiso 1 1 calc R . .
C231 C 0.1491(2) 1.2522(2) 0.31863(12) 0.0226(6) Uani 1 1 d . . .
C232 C 0.1421(3) 1.2645(3) 0.26249(14) 0.0299(7) Uani 1 1 d . . .
H232 H 0.1034 1.2009 0.2343 0.036 Uiso 1 1 calc R . .
C233 C 0.1920(3) 1.3705(3) 0.24730(16) 0.0416(8) Uani 1 1 d . . .
H233 H 0.1887 1.3790 0.2090 0.050 Uiso 1 1 calc R . .
C234 C 0.2459(3) 1.4625(3) 0.28811(17) 0.0425(9) Uani 1 1 d . . .
H234 H 0.2829 1.5344 0.2780 0.051 Uiso 1 1 calc R . .
C235 C 0.2469(3) 1.4515(3) 0.34364(17) 0.0410(8) Uani 1 1 d . . .
H235 H 0.2811 1.5156 0.3712 0.049 Uiso 1 1 calc R . .
C236 C 0.1976(3) 1.3465(3) 0.35894(15) 0.0328(7) Uani 1 1 d . . .
H236 H 0.1969 1.3385 0.3969 0.039 Uiso 1 1 calc R . .
C311 C -0.2515(2) 0.6734(2) 0.08171(11) 0.0213(6) Uani 1 1 d . . .
C312 C -0.2566(3) 0.5699(3) 0.08005(13) 0.0277(6) Uani 1 1 d . . .
H312 H -0.3169 0.5098 0.0904 0.033 Uiso 1 1 calc R . .
C313 C -0.1729(3) 0.5539(3) 0.06315(15) 0.0368(8) Uani 1 1 d . . .
H313 H -0.1763 0.4832 0.0623 0.044 Uiso 1 1 calc R . .
C314 C -0.0854(3) 0.6407(3) 0.04766(15) 0.0384(8) Uani 1 1 d . . .
H314 H -0.0296 0.6291 0.0357 0.046 Uiso 1 1 calc R . .
C315 C -0.0787(3) 0.7446(3) 0.04956(13) 0.0335(7) Uani 1 1 d . . .
H315 H -0.0180 0.8044 0.0393 0.040 Uiso 1 1 calc R . .
C316 C -0.1617(3) 0.7608(3) 0.06666(12) 0.0253(6) Uani 1 1 d . . .
H316 H -0.1570 0.8320 0.0681 0.030 Uiso 1 1 calc R . .
C321 C -0.4690(2) 0.5690(2) 0.10975(12) 0.0232(6) Uani 1 1 d . . .
C322 C -0.5811(3) 0.5161(3) 0.07268(14) 0.0305(7) Uani 1 1 d . . .
H322 H -0.6019 0.5505 0.0420 0.037 Uiso 1 1 calc R . .
C323 C -0.6628(3) 0.4130(3) 0.08039(16) 0.0418(9) Uani 1 1 d . . .
H323 H -0.7392 0.3776 0.0549 0.050 Uiso 1 1 calc R . .
C324 C -0.6346(3) 0.3617(3) 0.12452(17) 0.0472(10) Uani 1 1 d . . .
H324 H -0.6911 0.2912 0.1293 0.057 Uiso 1 1 calc R . .
C325 C -0.5234(3) 0.4129(3) 0.16197(16) 0.0441(9) Uani 1 1 d . . .
H325 H -0.5033 0.3774 0.1923 0.053 Uiso 1 1 calc R . .
C326 C -0.4414(3) 0.5166(3) 0.15497(14) 0.0330(7) Uani 1 1 d . . .
H326 H -0.3658 0.5524 0.1812 0.040 Uiso 1 1 calc R . .
C331 C -0.4020(2) 0.7687(2) 0.04945(12) 0.0228(6) Uani 1 1 d . . .
C332 C -0.3644(3) 0.8824(3) 0.05946(14) 0.0293(7) Uani 1 1 d . . .
H332 H -0.3146 0.9239 0.0954 0.035 Uiso 1 1 calc R . .
C333 C -0.3995(3) 0.9352(3) 0.01702(15) 0.0370(8) Uani 1 1 d . . .
H333 H -0.3724 1.0128 0.0238 0.044 Uiso 1 1 calc R . .
C334 C -0.4739(3) 0.8744(3) -0.03502(15) 0.0410(8) Uani 1 1 d . . .
H334 H -0.5014 0.9096 -0.0633 0.049 Uiso 1 1 calc R . .
C335 C -0.5083(3) 0.7625(3) -0.04602(14) 0.0398(8) Uani 1 1 d . . .
H335 H -0.5582 0.7215 -0.0821 0.048 Uiso 1 1 calc R . .
C336 C -0.4703(3) 0.7099(3) -0.00455(13) 0.0303(7) Uani 1 1 d . . .
H336 H -0.4906 0.6341 -0.0129 0.036 Uiso 1 1 calc R . .
C411 C -0.5706(2) 0.7504(3) 0.15132(13) 0.0251(6) Uani 1 1 d . . .
C412 C -0.6476(3) 0.6444(3) 0.15843(14) 0.0314(7) Uani 1 1 d . . .
H412 H -0.6273 0.6147 0.1913 0.038 Uiso 1 1 calc R . .
C413 C -0.7540(3) 0.5816(3) 0.11769(16) 0.0390(8) Uani 1 1 d . . .
H413 H -0.8061 0.5094 0.1229 0.047 Uiso 1 1 calc R . .
C414 C -0.7842(3) 0.6237(3) 0.06977(15) 0.0414(9) Uani 1 1 d . . .
H414 H -0.8567 0.5804 0.0419 0.050 Uiso 1 1 calc R . .
C415 C -0.7090(3) 0.7290(3) 0.06223(15) 0.0422(9) Uani 1 1 d . . .
H415 H -0.7300 0.7582 0.0293 0.051 Uiso 1 1 calc R . .
C416 C -0.6021(3) 0.7926(3) 0.10300(14) 0.0328(7) Uani 1 1 d . . .
H416 H -0.5507 0.8650 0.0977 0.039 Uiso 1 1 calc R . .
C421 C -0.3976(2) 0.9740(2) 0.20238(12) 0.0240(6) Uani 1 1 d . . .
C422 C -0.4827(3) 1.0039(3) 0.20538(15) 0.0336(7) Uani 1 1 d . . .
H422 H -0.5576 0.9487 0.2060 0.040 Uiso 1 1 calc R . .
C423 C -0.4572(3) 1.1141(3) 0.20742(16) 0.0394(8) Uani 1 1 d . . .
H423 H -0.5144 1.1344 0.2105 0.047 Uiso 1 1 calc R . .
C424 C -0.3497(3) 1.1948(3) 0.20504(15) 0.0374(8) Uani 1 1 d . . .
H424 H -0.3333 1.2700 0.2063 0.045 Uiso 1 1 calc R . .
C425 C -0.2657(3) 1.1660(3) 0.20088(14) 0.0317(7) Uani 1 1 d . . .
H425 H -0.1920 1.2213 0.1987 0.038 Uiso 1 1 calc R . .
C426 C -0.2896(3) 1.0559(3) 0.19990(13) 0.0260(6) Uani 1 1 d . . .
H426 H -0.2316 1.0364 0.1975 0.031 Uiso 1 1 calc R . .
C431 C -0.4506(2) 0.7942(3) 0.27022(13) 0.0276(6) Uani 1 1 d . . .
C432 C -0.4508(3) 0.6968(3) 0.28585(15) 0.0355(7) Uani 1 1 d . . .
H432 H -0.4389 0.6522 0.2611 0.043 Uiso 1 1 calc R . .
C433 C -0.4680(3) 0.6641(4) 0.33706(16) 0.0480(10) Uani 1 1 d . . .
H433 H -0.4690 0.5971 0.3470 0.058 Uiso 1 1 calc R . .
C434 C -0.4838(4) 0.7293(4) 0.37344(17) 0.0557(12) Uani 1 1 d . . .
H434 H -0.4957 0.7072 0.4085 0.067 Uiso 1 1 calc R . .
C435 C -0.4823(4) 0.8252(4) 0.35908(18) 0.0599(12) Uani 1 1 d . . .
H435 H -0.4926 0.8698 0.3846 0.072 Uiso 1 1 calc R . .
C436 C -0.4658(3) 0.8597(4) 0.30754(15) 0.0444(9) Uani 1 1 d . . .
H436 H -0.4650 0.9269 0.2981 0.053 Uiso 1 1 calc R . .
P5 P -0.22795(8) 0.33633(8) 0.52153(4) 0.03473(19) Uani 1 1 d . . .
F51 F -0.1552(2) 0.2936(2) 0.56558(13) 0.0746(8) Uani 1 1 d . . .
F52 F -0.1447(2) 0.4611(2) 0.55246(12) 0.0725(8) Uani 1 1 d . . .
F53 F -0.1450(3) 0.3569(3) 0.48240(14) 0.0787(9) Uani 1 1 d . . .
F54 F -0.3128(2) 0.21212(18) 0.48939(10) 0.0528(6) Uani 1 1 d . . .
F55 F -0.3129(3) 0.3167(2) 0.55931(12) 0.0751(8) Uani 1 1 d . . .
F56 F -0.3011(2) 0.3795(2) 0.47679(12) 0.0650(7) Uani 1 1 d . . .
P6 P -0.07218(8) 1.27949(8) 0.09236(4) 0.03355(18) Uani 1 1 d . . .
F61 F -0.0326(2) 1.3609(2) 0.14965(10) 0.0585(6) Uani 1 1 d . . .
F62 F 0.05943(17) 1.30330(17) 0.10199(9) 0.0430(5) Uani 1 1 d . . .
F63 F -0.0484(2) 1.3813(2) 0.05738(10) 0.0520(6) Uani 1 1 d . . .
F64 F -0.20330(19) 1.2558(2) 0.08286(10) 0.0563(6) Uani 1 1 d . . .
F65 F -0.0956(2) 1.1771(2) 0.12724(10) 0.0518(6) Uani 1 1 d . . .
F66 F -0.11164(19) 1.19798(19) 0.03545(9) 0.0493(5) Uani 1 1 d . . .
Cl1B Cl -0.4667(2) 0.4827(2) 0.43272(13) 0.0727(8) Uani 0.50 1 d P . .
Cl1A Cl -0.4558(3) 0.5146(3) 0.4741(2) 0.1072(14) Uani 0.50 1 d P . .
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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 100.33(3) . . ?
P2 Pt1 S2 92.57(2) . . ?
P1 Pt1 S2 166.53(3) . . ?
P2 Pt1 S1 170.70(2) . . ?
P1 Pt1 S1 87.78(2) . . ?
S2 Pt1 S1 79.07(2) . . ?
P2 Pt1 Cu1 120.94(2) . . ?
P1 Pt1 Cu1 118.29(2) . . ?
S2 Pt1 Cu1 50.235(18) . . ?
S1 Pt1 Cu1 50.267(18) . . ?
P3 Pt2 P4 99.68(3) . . ?
P3 Pt2 S1 92.46(2) . . ?
P4 Pt2 S1 167.49(2) . . ?
P3 Pt2 S2 170.70(2) . . ?
P4 Pt2 S2 88.31(2) . . ?
S1 Pt2 S2 79.35(2) . . ?
P3 Pt2 Cu1 121.40(2) . . ?
P4 Pt2 Cu1 119.67(2) . . ?
S1 Pt2 Cu1 49.848(18) . . ?
S2 Pt2 Cu1 49.653(18) . . ?
N21 Cu1 N11 80.82(11) . . ?
N21 Cu1 S2 176.53(8) . . ?
N11 Cu1 S2 99.56(8) . . ?
N21 Cu1 S1 98.72(8) . . ?
N11 Cu1 S1 171.01(8) . . ?
S2 Cu1 S1 81.45(3) . . ?
N21 Cu1 Pt1 130.86(8) . . ?
N11 Cu1 Pt1 121.68(8) . . ?
S2 Cu1 Pt1 51.805(18) . . ?
S1 Cu1 Pt1 52.207(18) . . ?
N21 Cu1 Pt2 126.12(8) . . ?
N11 Cu1 Pt2 135.95(8) . . ?
S2 Cu1 Pt2 51.470(18) . . ?
S1 Cu1 Pt2 51.050(18) . . ?
Pt1 Cu1 Pt2 70.018(9) . . ?
Cu1 S1 Pt2 79.10(2) . . ?
Cu1 S1 Pt1 77.53(2) . . ?
Pt2 S1 Pt1 91.55(2) . . ?
Cu1 S2 Pt1 77.96(2) . . ?
Cu1 S2 Pt2 78.88(2) . . ?
Pt1 S2 Pt2 91.58(2) . . ?
C121 P1 C131 105.82(14) . . ?
C121 P1 C111 102.98(14) . . ?
C131 P1 C111 105.64(15) . . ?
C121 P1 Pt1 111.86(10) . . ?
C131 P1 Pt1 106.53(10) . . ?
C111 P1 Pt1 122.79(10) . . ?
C231 P2 C211 101.63(13) . . ?
C231 P2 C221 108.36(14) . . ?
C211 P2 C221 105.85(13) . . ?
C231 P2 Pt1 118.32(10) . . ?
C211 P2 Pt1 112.46(9) . . ?
C221 P2 Pt1 109.35(10) . . ?
C331 P3 C321 111.35(14) . . ?
C331 P3 C311 102.50(13) . . ?
C321 P3 C311 104.33(13) . . ?
C331 P3 Pt2 115.87(10) . . ?
C321 P3 Pt2 108.26(9) . . ?
C311 P3 Pt2 113.91(9) . . ?
C421 P4 C411 104.38(14) . . ?
C421 P4 C431 106.12(14) . . ?
C411 P4 C431 104.07(14) . . ?
C421 P4 Pt2 112.81(9) . . ?
C411 P4 Pt2 120.51(9) . . ?
C431 P4 Pt2 107.82(10) . . ?
C15 N11 C11 119.5(3) . . ?
C15 N11 Cu1 126.4(2) . . ?
C11 N11 Cu1 114.0(2) . . ?
C25 N21 C21 119.5(3) . . ?
C25 N21 Cu1 126.0(2) . . ?
C21 N21 Cu1 114.2(2) . . ?
N11 C11 C12 120.9(3) . . ?
N11 C11 C21 115.2(3) . . ?
C12 C11 C21 123.9(3) . . ?
C13 C12 C11 119.3(4) . . ?
C12 C13 C14 120.0(4) . . ?
C15 C14 C13 118.0(4) . . ?
C23 C22 C21 118.7(4) . . ?
C24 C23 C22 120.0(4) . . ?
C23 C24 C25 119.1(4) . . ?
N11 C15 C14 122.2(4) . . ?
N21 C25 C24 121.4(4) . . ?
N21 C21 C22 121.3(3) . . ?
N21 C21 C11 114.6(3) . . ?
C22 C21 C11 124.1(3) . . ?
C116 C111 C112 118.7(3) . . ?
C116 C111 P1 118.9(2) . . ?
C112 C111 P1 122.4(3) . . ?
C113 C112 C111 119.8(4) . . ?
C114 C113 C112 121.1(4) . . ?
C113 C114 C115 119.6(3) . . ?
C114 C115 C116 120.4(4) . . ?
C111 C116 C115 120.4(3) . . ?
C122 C121 C126 119.2(3) . . ?
C122 C121 P1 120.8(2) . . ?
C126 C121 P1 119.9(3) . . ?
C123 C122 C121 120.1(3) . . ?
C124 C123 C122 119.9(3) . . ?
C125 C124 C123 120.6(3) . . ?
C124 C125 C126 120.0(3) . . ?
C125 C126 C121 120.1(3) . . ?
C136 C131 C132 118.7(3) . . ?
C136 C131 P1 121.3(3) . . ?
C132 C131 P1 119.4(2) . . ?
C133 C132 C131 119.6(4) . . ?
C134 C133 C132 120.5(4) . . ?
C135 C134 C133 119.9(4) . . ?
C134 C135 C136 120.7(4) . . ?
C135 C136 C131 120.3(4) . . ?
C216 C211 C212 118.7(3) . . ?
C216 C211 P2 123.2(2) . . ?
C212 C211 P2 117.7(2) . . ?
C213 C212 C211 120.8(3) . . ?
C212 C213 C214 119.9(3) . . ?
C215 C214 C213 119.6(3) . . ?
C214 C215 C216 120.6(3) . . ?
C211 C216 C215 120.4(3) . . ?
C226 C221 C222 118.8(3) . . ?
C226 C221 P2 123.9(2) . . ?
C222 C221 P2 117.2(2) . . ?
C223 C222 C221 120.5(3) . . ?
C224 C223 C222 119.8(3) . . ?
C225 C224 C223 120.3(3) . . ?
C224 C225 C226 120.3(3) . . ?
C225 C226 C221 120.3(3) . . ?
C232 C231 C236 119.3(3) . . ?
C232 C231 P2 120.2(2) . . ?
C236 C231 P2 120.5(2) . . ?
C231 C232 C233 120.1(3) . . ?
C234 C233 C232 119.7(3) . . ?
C233 C234 C235 120.7(3) . . ?
C234 C235 C236 119.6(3) . . ?
C235 C236 C231 120.2(3) . . ?
C312 C311 C316 119.1(3) . . ?
C312 C311 P3 123.4(2) . . ?
C316 C311 P3 117.4(2) . . ?
C311 C312 C313 120.1(3) . . ?
C314 C313 C312 120.2(3) . . ?
C313 C314 C315 120.3(3) . . ?
C314 C315 C316 119.5(3) . . ?
C315 C316 C311 120.7(3) . . ?
C322 C321 C326 118.5(3) . . ?
C322 C321 P3 126.0(2) . . ?
C326 C321 P3 115.5(2) . . ?
C321 C322 C323 120.2(3) . . ?
C324 C323 C322 120.9(3) . . ?
C323 C324 C325 119.9(3) . . ?
C324 C325 C326 119.7(4) . . ?
C325 C326 C321 120.9(3) . . ?
C332 C331 C336 119.1(3) . . ?
C332 C331 P3 118.3(2) . . ?
C336 C331 P3 122.5(2) . . ?
C333 C332 C331 120.4(3) . . ?
C334 C333 C332 119.9(3) . . ?
C333 C334 C335 120.1(3) . . ?
C334 C335 C336 120.3(3) . . ?
C335 C336 C331 119.9(3) . . ?
C416 C411 C412 119.0(3) . . ?
C416 C411 P4 119.9(2) . . ?
C412 C411 P4 121.1(2) . . ?
C413 C412 C411 120.4(3) . . ?
C414 C413 C412 120.2(3) . . ?
C413 C414 C415 120.0(3) . . ?
C414 C415 C416 120.1(4) . . ?
C411 C416 C415 120.3(3) . . ?
C426 C421 C422 118.9(3) . . ?
C426 C421 P4 120.1(2) . . ?
C422 C421 P4 120.9(2) . . ?
C423 C422 C421 119.9(3) . . ?
C424 C423 C422 120.6(3) . . ?
C423 C424 C425 120.1(3) . . ?
C424 C425 C426 119.7(3) . . ?
C421 C426 C425 120.7(3) . . ?
C436 C431 C432 118.7(3) . . ?
C436 C431 P4 123.6(3) . . ?
C432 C431 P4 117.7(2) . . ?
C433 C432 C431 120.9(4) . . ?
C434 C433 C432 119.8(4) . . ?
C435 C434 C433 119.9(4) . . ?
C434 C435 C436 121.5(4) . . ?
C431 C436 C435 119.2(4) . . ?
F51 P5 F55 90.94(18) . . ?
F51 P5 F53 90.62(17) . . ?
F55 P5 F53 178.43(18) . . ?
F51 P5 F52 91.15(16) . . ?
F55 P5 F52 91.33(17) . . ?
F53 P5 F52 88.77(18) . . ?
F51 P5 F56 179.70(18) . . ?
F55 P5 F56 89.35(17) . . ?
F53 P5 F56 89.08(17) . . ?
F52 P5 F56 88.90(15) . . ?
F51 P5 F54 90.08(14) . . ?
F55 P5 F54 88.84(15) . . ?
F53 P5 F54 91.03(16) . . ?
F52 P5 F54 178.75(16) . . ?
F56 P5 F54 89.87(13) . . ?
F66 P6 F64 90.40(13) . . ?
F66 P6 F63 89.94(13) . . ?
F64 P6 F63 90.01(13) . . ?
F66 P6 F61 179.75(15) . . ?
F64 P6 F61 89.63(14) . . ?
F63 P6 F61 90.31(14) . . ?
F66 P6 F62 89.69(12) . . ?
F64 P6 F62 179.91(17) . . ?
F63 P6 F62 90.02(12) . . ?
F61 P6 F62 90.28(13) . . ?
F66 P6 F65 89.82(13) . . ?
F64 P6 F65 90.25(13) . . ?
F63 P6 F65 179.64(14) . . ?
F61 P6 F65 89.93(14) . . ?
F62 P6 F65 89.72(12) . . ?
Cl1B Cl1A Cl1A 138.1(5) . 2_466 ?
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 2.2708(7) . ?
Pt1 P1 2.2969(7) . ?
Pt1 S2 2.3441(7) . ?
Pt1 S1 2.3609(7) . ?
Pt1 Cu1 2.9171(4) . ?
Pt2 P3 2.2813(7) . ?
Pt2 P4 2.2969(7) . ?
Pt2 S1 2.3377(7) . ?
Pt2 S2 2.3533(7) . ?
Pt2 Cu1 2.9518(4) . ?
Cu1 N21 2.017(3) . ?
Cu1 N11 2.017(3) . ?
Cu1 S2 2.2927(7) . ?
Cu1 S1 2.2976(8) . ?
P1 C121 1.820(3) . ?
P1 C131 1.824(3) . ?
P1 C111 1.838(3) . ?
P2 C231 1.820(3) . ?
P2 C211 1.827(3) . ?
P2 C221 1.828(3) . ?
P3 C331 1.823(3) . ?
P3 C321 1.824(3) . ?
P3 C311 1.832(3) . ?
P4 C421 1.821(3) . ?
P4 C411 1.825(3) . ?
P4 C431 1.830(3) . ?
N11 C15 1.341(4) . ?
N11 C11 1.349(4) . ?
N21 C25 1.342(4) . ?
N21 C21 1.354(4) . ?
C11 C12 1.392(5) . ?
C11 C21 1.477(5) . ?
C12 C13 1.366(6) . ?
C13 C14 1.390(6) . ?
C14 C15 1.387(5) . ?
C22 C23 1.382(6) . ?
C22 C21 1.388(5) . ?
C23 C24 1.369(6) . ?
C24 C25 1.390(5) . ?
C111 C116 1.387(5) . ?
C111 C112 1.408(5) . ?
C112 C113 1.385(5) . ?
C113 C114 1.372(6) . ?
C114 C115 1.381(6) . ?
C115 C116 1.392(5) . ?
C121 C122 1.394(4) . ?
C121 C126 1.399(4) . ?
C122 C123 1.391(4) . ?
C123 C124 1.378(5) . ?
C124 C125 1.378(6) . ?
C125 C126 1.387(5) . ?
C131 C136 1.398(5) . ?
C131 C132 1.407(5) . ?
C132 C133 1.395(5) . ?
C133 C134 1.388(7) . ?
C134 C135 1.364(7) . ?
C135 C136 1.393(6) . ?
C211 C216 1.381(4) . ?
C211 C212 1.398(4) . ?
C212 C213 1.386(5) . ?
C213 C214 1.386(5) . ?
C214 C215 1.378(5) . ?
C215 C216 1.391(4) . ?
C221 C226 1.392(4) . ?
C221 C222 1.398(4) . ?
C222 C223 1.389(5) . ?
C223 C224 1.379(6) . ?
C224 C225 1.378(6) . ?
C225 C226 1.389(5) . ?
C231 C232 1.387(4) . ?
C231 C236 1.397(4) . ?
C232 C233 1.397(5) . ?
C233 C234 1.376(6) . ?
C234 C235 1.382(6) . ?
C235 C236 1.388(5) . ?
C311 C312 1.389(4) . ?
C311 C316 1.397(4) . ?
C312 C313 1.400(4) . ?
C313 C314 1.382(5) . ?
C314 C315 1.385(5) . ?
C315 C316 1.395(4) . ?
C321 C322 1.391(4) . ?
C321 C326 1.402(4) . ?
C322 C323 1.391(5) . ?
C323 C324 1.376(6) . ?
C324 C325 1.385(6) . ?
C325 C326 1.393(5) . ?
C331 C332 1.397(4) . ?
C331 C336 1.398(4) . ?
C332 C333 1.392(5) . ?
C333 C334 1.383(5) . ?
C334 C335 1.384(5) . ?
C335 C336 1.391(5) . ?
C411 C416 1.392(5) . ?
C411 C412 1.392(4) . ?
C412 C413 1.391(5) . ?
C413 C414 1.378(6) . ?
C414 C415 1.382(6) . ?
C415 C416 1.396(5) . ?
C421 C426 1.391(4) . ?
C421 C422 1.403(4) . ?
C422 C423 1.386(5) . ?
C423 C424 1.380(5) . ?
C424 C425 1.386(5) . ?
C425 C426 1.391(4) . ?
C431 C436 1.393(5) . ?
C431 C432 1.396(5) . ?
C432 C433 1.389(5) . ?
C433 C434 1.379(6) . ?
C434 C435 1.360(7) . ?
C435 C436 1.401(5) . ?
P5 F51 1.583(3) . ?
P5 F55 1.589(3) . ?
P5 F53 1.591(3) . ?
P5 F52 1.595(3) . ?
P5 F56 1.599(2) . ?
P5 F54 1.601(2) . ?
P6 F66 1.597(2) . ?
P6 F64 1.598(2) . ?
P6 F63 1.602(2) . ?
P6 F61 1.603(2) . ?
P6 F62 1.604(2) . ?
P6 F65 1.607(2) . ?
Cl1B Cl1A 1.054(4) . ?
Cl1A Cl1A 1.892(7) 2_466 ?
