#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:54:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179134 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/96/4309664.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_4309664
loop_
_publ_author_name
'José Vicente'
'Pablo González-Herrero'
'María Pérez-Cadenas'
'Peter G. Jones'
'Delia Bautista'
_publ_section_title
;
(Fluoren-9-ylidene)methanedithiolato Complexes of Platinum: Synthesis,
Reactivity, and Luminescence1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7200
_journal_page_last               7213
_journal_paper_doi               10.1021/ic050748o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C136 H136 Cl4 P2 Pt2 S8'
_chemical_formula_weight         2620.85
_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                99.389(4)
_cell_angle_beta                 94.922(4)
_cell_angle_gamma                108.726(3)
_cell_formula_units_Z            2
_cell_length_a                   18.489(3)
_cell_length_b                   18.634(3)
_cell_length_c                   19.573(3)
_cell_measurement_temperature    133(2)
_cell_volume                     6231.6(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_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  0.0941
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            102779
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    2.537
_exptl_absorpt_correction_T_max  0.8836
_exptl_absorpt_correction_T_min  0.6309
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         9.749
_refine_diff_density_min         -7.841
_refine_diff_density_rms         0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.196
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         30572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.196
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.1299
_refine_ls_shift/su_max          7.702
_refine_ls_shift/su_mean         0.169
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3624
_refine_ls_wR_factor_ref         0.3706
_reflns_number_gt                21307
_reflns_number_total             30572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050748osi20050706_032202_3.cif
_cod_data_source_block           ouik
_cod_original_cell_volume        6231.5(18)
_cod_database_code               4309664
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 0.61031(3) 0.36324(3) 0.25443(3) 0.01142(16) Uani 1 1 d . . .
Pt2 Pt 0.73095(3) 0.25307(3) 0.25130(3) 0.01396(17) Uani 1 1 d . . .
S1 S 0.6600(2) 0.2975(2) 0.3314(2) 0.0126(7) Uani 1 1 d . . .
S2 S 0.6767(2) 0.3099(2) 0.1715(2) 0.0162(8) Uani 1 1 d . . .
S7 S 0.7846(2) 0.1844(3) 0.3147(2) 0.0219(9) Uani 1 1 d . . .
S3 S 0.5333(2) 0.4129(2) 0.1852(2) 0.0159(8) Uani 1 1 d . . .
S4 S 0.5090(2) 0.2467(2) 0.2537(2) 0.0160(8) Uani 1 1 d . . .
S5 S 0.5660(2) 0.4434(2) 0.3322(2) 0.0156(8) Uani 1 1 d . . .
S6 S 0.7257(2) 0.4637(2) 0.2539(2) 0.0173(8) Uani 1 1 d . . .
S8 S 0.8182(3) 0.2232(3) 0.1858(2) 0.0246(9) Uani 1 1 d . . .
P1 P 0.1756(2) 0.3840(3) 0.3263(2) 0.0199(9) Uiso 1 1 d . . .
P2 P 0.6329(3) -0.1753(3) 0.1632(2) 0.0221(9) Uiso 1 1 d . . .
C10 C 0.8998(9) 0.0835(10) 0.2937(9) 0.020(3) Uiso 1 1 d . . .
C13 C 0.7976(10) 0.4286(10) 0.1399(9) 0.024(4) Uiso 1 1 d . . .
C15 C 0.5397(9) 0.1777(9) 0.3653(8) 0.015(3) Uiso 1 1 d . . .
C16 C 0.4545(9) 0.0899(10) 0.4200(8) 0.020(3) Uiso 1 1 d . . .
C18 C 0.9608(9) 0.0505(9) 0.2688(8) 0.015(3) Uiso 1 1 d . . .
C19 C 0.3585(9) 0.6172(10) 0.1951(9) 0.021(3) Uiso 1 1 d . . .
C20 C 0.8418(8) 0.1745(9) 0.2479(8) 0.013(3) Uiso 1 1 d . . .
C24 C 0.4304(9) 0.5312(9) 0.2128(8) 0.017(3) Uiso 1 1 d . . .
C25 C 0.9834(11) -0.0037(12) 0.2975(10) 0.033(4) Uiso 1 1 d . . .
C26 C 0.9572(9) 0.1686(9) 0.1353(8) 0.018(3) Uiso 1 1 d . . .
C27 C 0.5633(8) 0.2285(8) 0.3214(8) 0.012(3) Uiso 1 1 d . . .
C28 C 0.5823(9) 0.1740(10) 0.4305(9) 0.020(3) Uiso 1 1 d . . .
C29 C 0.1244(9) 0.4238(10) 0.2692(9) 0.021(3) Uiso 1 1 d . . .
C30 C 0.5254(9) 0.4710(9) 0.2633(8) 0.015(3) Uiso 1 1 d . . .
C32 C 0.2253(10) 0.4625(10) 0.4640(9) 0.023(4) Uiso 1 1 d . . .
C33 C 0.4168(9) 0.6013(9) 0.2357(8) 0.017(3) Uiso 1 1 d . . .
C34 C 0.3929(9) 0.4812(10) 0.1476(9) 0.020(3) Uiso 1 1 d . . .
C35 C 0.9852(9) 0.0827(10) 0.2056(9) 0.020(3) Uiso 1 1 d . . .
C36 C 0.8697(9) 0.0586(9) 0.3494(8) 0.018(3) Uiso 1 1 d . . .
C37 C 0.6628(11) 0.6542(11) 0.5112(10) 0.033(4) Uiso 1 1 d . . .
C38 C 0.5212(10) 0.7291(10) 0.4129(9) 0.024(4) Uiso 1 1 d . . .
C39 C 1.0425(10) 0.1010(10) 0.1011(9) 0.023(4) Uiso 1 1 d . . .
C40 C 0.4601(9) 0.1263(10) 0.3600(9) 0.020(3) Uiso 1 1 d . . .
C41 C 0.8756(10) 0.5768(11) 0.2024(9) 0.026(4) Uiso 1 1 d . . .
C42 C 0.6591(10) 0.2151(10) 0.4637(9) 0.023(4) Uiso 1 1 d . . .
C43 C 0.5015(9) 0.5888(9) 0.3245(8) 0.016(3) Uiso 1 1 d . . .
C44 C 0.8941(7) 0.1374(7) 0.2462(7) 0.004(2) Uiso 1 1 d . . .
C47 C 0.4881(8) 0.5205(8) 0.2652(7) 0.010(3) Uiso 1 1 d . . .
C48 C 1.0115(10) 0.1850(10) 0.0205(9) 0.025(4) Uiso 1 1 d . . .
C49 C 0.7471(9) 0.4076(9) 0.1829(8) 0.018(3) Uiso 1 1 d . . .
C50 C 0.6578(9) -0.2422(10) 0.2088(9) 0.021(3) Uiso 1 1 d . . .
C51 C 0.2152(11) 0.1037(11) 0.2995(10) 0.029(4) Uiso 1 1 d . . .
C52 C 0.3928(9) 0.1062(10) 0.3105(9) 0.020(3) Uiso 1 1 d . . .
C53 C 0.8609(10) 0.4379(10) 0.0402(9) 0.025(4) Uiso 1 1 d . . .
C54 C 0.6830(10) 0.2022(10) 0.5303(9) 0.024(4) Uiso 1 1 d . . .
C55 C 0.7645(10) 0.3091(11) 0.0362(9) 0.028(4) Uiso 1 1 d . . .
C56 C 1.0342(9) 0.0669(10) 0.1602(9) 0.021(3) Uiso 1 1 d . . .
C57 C 1.0058(10) 0.1526(10) 0.0883(9) 0.023(4) Uiso 1 1 d . . .
C58 C 0.3859(10) 0.0366(11) 0.4305(9) 0.027(4) Uiso 1 1 d . . .
C59 C 0.3206(11) 0.5681(11) 0.1339(10) 0.030(4) Uiso 1 1 d . . .
C60 C 0.2300(10) 0.3362(10) 0.2756(9) 0.024(4) Uiso 1 1 d . . .
C61 C 0.5920(10) -0.1187(10) 0.2208(9) 0.022(4) Uiso 1 1 d . . .
C62 C 0.8054(9) 0.3853(10) 0.0711(9) 0.020(3) Uiso 1 1 d . . .
C63 C 0.3054(11) 0.5143(11) 0.3805(10) 0.029(4) Uiso 1 1 d . . .
C64 C 0.7176(10) -0.1135(10) 0.1368(9) 0.024(4) Uiso 1 1 d . . .
C65 C 0.9513(11) 0.1367(11) 0.1985(10) 0.032(4) Uiso 1 1 d . . .
C66 C 0.2398(9) 0.4599(9) 0.3947(8) 0.017(3) Uiso 1 1 d . . .
C67 C 0.5477(9) 0.6090(10) 0.3905(9) 0.019(3) Uiso 1 1 d . . .
C68 C 0.8893(11) 0.5125(11) 0.0849(10) 0.028(4) Uiso 1 1 d . . .
C69 C 0.0473(11) 0.3752(11) 0.2333(10) 0.031(4) Uiso 1 1 d . . .
C70 C 0.3198(10) 0.0198(10) 0.3803(9) 0.025(4) Uiso 1 1 d . . .
C71 C 0.8550(10) 0.5088(10) 0.1469(9) 0.025(4) Uiso 1 1 d . . .
C72 C 0.9438(11) 0.5847(11) 0.0812(10) 0.030(4) Uiso 1 1 d . . .
C73 C 0.1919(10) 0.2826(11) 0.2139(9) 0.026(4) Uiso 1 1 d . . .
C74 C 0.1199(13) 0.5268(13) 0.2100(12) 0.044(5) Uiso 1 1 d . . .
C75 C 0.1097(11) 0.3179(11) 0.3657(10) 0.031(4) Uiso 1 1 d . . .
C76 C 0.6106(10) 0.7018(10) 0.5061(9) 0.025(4) Uiso 1 1 d . . .
C78 C 0.1568(12) 0.4973(12) 0.2570(11) 0.036(5) Uiso 1 1 d . . .
C79 C 0.3368(10) 0.4988(10) 0.1098(9) 0.024(4) Uiso 1 1 d . . .
C80 C 0.7107(12) -0.0479(12) 0.1110(11) 0.036(5) Uiso 1 1 d . . .
C81 C 0.9436(10) -0.0256(10) 0.3549(9) 0.025(4) Uiso 1 1 d . . .
C82 C 0.4614(10) 0.6361(10) 0.3039(9) 0.023(4) Uiso 1 1 d . . .
C83 C 0.6281(11) 0.1496(11) 0.5620(10) 0.031(4) Uiso 1 1 d . . .
C84 C 0.2726(10) 0.5175(11) 0.5196(10) 0.028(4) Uiso 1 1 d . . .
C86 C 0.4698(10) 0.7076(10) 0.3485(9) 0.023(4) Uiso 1 1 d . . .
C87 C 0.2326(11) 0.2448(12) 0.1745(10) 0.035(5) Uiso 1 1 d . . .
C88 C 0.6630(11) -0.3112(11) 0.1696(10) 0.030(4) Uiso 1 1 d . . .
C89 C 0.9788(11) 0.2513(11) 0.0203(10) 0.031(4) Uiso 1 1 d . . .
C90 C 0.7732(13) -0.0038(13) 0.0843(12) 0.044(5) Uiso 1 1 d . . .
C91 C 0.3410(11) 0.5725(12) 0.5050(10) 0.033(4) Uiso 1 1 d . . .
C92 C 0.5583(9) 0.6788(10) 0.4340(9) 0.022(4) Uiso 1 1 d . . .
C93 C 0.2831(10) 0.4404(11) 0.0441(9) 0.027(4) Uiso 1 1 d . . .
C94 C 0.5545(11) 0.6909(12) 0.5623(10) 0.034(4) Uiso 1 1 d . . .
C95 C 0.3216(9) 0.0549(10) 0.3226(9) 0.021(3) Uiso 1 1 d . . .
C96 C 0.7788(11) 0.2866(12) -0.0332(10) 0.033(4) Uiso 1 1 d . . .
C97 C 0.5646(10) -0.2304(10) 0.0870(9) 0.024(4) Uiso 1 1 d . . .
C100 C 0.9633(11) 0.1166(11) -0.0420(10) 0.031(4) Uiso 1 1 d . . .
C101 C 0.6611(11) 0.7876(12) 0.5179(10) 0.034(4) Uiso 1 1 d . . .
C103 C 0.6406(11) -0.0458(11) 0.2596(10) 0.030(4) Uiso 1 1 d . . .
C104 C 0.5551(11) 0.1107(11) 0.5298(10) 0.030(4) Uiso 1 1 d . . .
C105 C 0.3093(10) 0.3543(10) 0.2956(9) 0.025(4) Uiso 1 1 d . . .
C106 C 0.1189(11) 0.2465(12) 0.3728(10) 0.034(4) Uiso 1 1 d . . .
C107 C 0.3564(11) 0.5712(11) 0.4372(10) 0.032(4) Uiso 1 1 d . . .
C108 C 0.5064(13) -0.2489(14) -0.0340(12) 0.046(5) Uiso 1 1 d . . .
C109 C 1.0975(11) 0.2123(12) 0.0089(11) 0.035(5) Uiso 1 1 d . . .
C110 C 0.8492(10) -0.0239(11) 0.4435(10) 0.027(4) Uiso 1 1 d . . .
C111 C 0.5311(9) 0.1225(10) 0.4635(9) 0.020(3) Uiso 1 1 d . . .
C113 C 0.6914(11) -0.3508(12) 0.2790(10) 0.033(4) Uiso 1 1 d . . .
C114 C 0.8884(9) 0.0037(10) 0.3805(9) 0.021(3) Uiso 1 1 d . . .
C115 C 0.7866(11) -0.1282(12) 0.1411(10) 0.033(4) Uiso 1 1 d . . .
C116 C 0.6083(13) -0.0026(13) 0.3051(12) 0.043(5) Uiso 1 1 d . . .
C117 C 0.5089(11) -0.3017(12) 0.0935(10) 0.034(4) Uiso 1 1 d . . .
C118 C 0.3116(10) 0.2647(10) 0.1943(9) 0.026(4) Uiso 1 1 d . . .
C119 C 0.2492(11) 0.0407(11) 0.2700(10) 0.029(4) Uiso 1 1 d . . .
C120 C 0.1877(12) -0.0409(12) 0.2707(11) 0.036(5) Uiso 1 1 d . . .
C122 C 0.5133(12) -0.1494(13) 0.2247(11) 0.039(5) Uiso 1 1 d . . .
C123 C 0.7303(12) 0.2060(13) -0.0725(11) 0.040(5) Uiso 1 1 d . . .
C124 C 0.3498(11) 0.3183(11) 0.2548(10) 0.031(4) Uiso 1 1 d . . .
C125 C 0.6785(10) -0.3658(11) 0.2047(10) 0.029(4) Uiso 1 1 d . . .
C126 C 0.5646(12) -0.2038(12) 0.0258(11) 0.036(5) Uiso 1 1 d . . .
C127 C 0.7655(12) 0.2479(12) 0.5684(11) 0.036(5) Uiso 1 1 d . . .
C128 C 0.2643(11) 0.0438(11) 0.1950(10) 0.032(4) Uiso 1 1 d . . .
C129 C 0.8340(12) 0.3373(12) -0.0625(11) 0.038(5) Uiso 1 1 d . . .
C130 C 0.3024(11) 0.3664(12) 0.0285(10) 0.034(4) Uiso 1 1 d . . .
C131 C 0.7659(11) -0.0275(12) 0.4359(10) 0.033(4) Uiso 1 1 d . . .
C132 C 0.6869(12) -0.2814(12) 0.3160(11) 0.038(5) Uiso 1 1 d . . .
C133 C 0.1986(12) 0.4203(12) 0.0570(11) 0.039(5) Uiso 1 1 d . . .
C134 C 0.2948(11) 0.4781(11) -0.0209(10) 0.031(4) Uiso 1 1 d . . .
C135 C 0.0072(11) 0.4030(11) 0.1872(10) 0.030(4) Uiso 1 1 d . . .
C136 C 0.4538(12) -0.3445(12) 0.0355(11) 0.035(5) Uiso 1 1 d . . .
C137 C 0.4533(12) -0.3175(12) -0.0257(11) 0.038(5) Uiso 1 1 d . . .
C138 C 0.0436(13) 0.4790(14) 0.1778(12) 0.046(5) Uiso 1 1 d . . .
C139 C -0.0008(14) 0.2869(15) 0.4291(13) 0.051(6) Uiso 1 1 d . . .
C140 C 0.8436(11) -0.0215(11) 0.0851(10) 0.031(4) Uiso 1 1 d . . .
C142 C 0.6691(9) -0.2296(10) 0.2808(9) 0.021(3) Uiso 1 1 d . . .
C143 C 0.5302(13) -0.0323(13) 0.3123(12) 0.043(5) Uiso 1 1 d . . .
C144 C 0.8476(12) -0.0824(12) 0.1161(11) 0.036(5) Uiso 1 1 d . . .
C145 C 0.4785(13) -0.1049(13) 0.2711(11) 0.042(5) Uiso 1 1 d . . .
C146 C 0.8741(12) 0.4146(12) -0.0273(11) 0.036(5) Uiso 1 1 d . . .
C147 C 0.9628(12) 0.6501(12) 0.1353(11) 0.037(5) Uiso 1 1 d . . .
C148 C 0.6423(14) 0.1934(15) -0.0791(13) 0.053(6) Uiso 1 1 d . . .
C149 C 0.7470(13) 0.1448(14) -0.0307(12) 0.046(6) Uiso 1 1 d . . .
C150 C 0.0470(13) 0.3379(13) 0.3927(11) 0.042(5) Uiso 1 1 d . . .
Cl3 Cl 0.0030(5) 0.4790(5) 0.6490(4) 0.089(2) Uiso 1 1 d . . .
Cl1 Cl 0.5913(5) 0.0792(5) 0.0754(5) 0.097(3) Uiso 1 1 d . . .
Cl4 Cl 0.1207(6) 0.5731(6) 0.5833(5) 0.123(3) Uiso 1 1 d . . .
Cl2 Cl 0.4555(7) 0.0398(7) 0.1389(6) 0.155(4) Uiso 1 1 d . . .
C219 C 0.9281(11) 0.6454(12) 0.1964(10) 0.031(4) Uiso 1 1 d . . .
C220 C 0.9471(12) 0.7199(13) 0.2529(11) 0.039(5) Uiso 1 1 d . . .
C221 C 0.8935(13) 0.0382(13) 0.5102(12) 0.043(5) Uiso 1 1 d . . .
C222 C 0.8534(13) -0.1025(13) 0.4503(12) 0.044(5) Uiso 1 1 d . . .
C223 C 0.0642(13) 0.1985(14) 0.4091(12) 0.044(5) Uiso 1 1 d . . .
C224 C 0.0093(15) 0.2213(16) 0.4357(13) 0.058(7) Uiso 1 1 d . . .
C225 C 0.9227(15) 0.7028(15) 0.3244(13) 0.056(6) Uiso 1 1 d . . .
C227 C 0.9014(17) 0.7722(17) 0.2257(15) 0.070(8) Uiso 1 1 d . . .
C501 C 0.0955(16) 0.5610(16) 0.6633(14) 0.065(7) Uiso 1 1 d . . .
C229 C 0.7473(16) 0.1887(16) -0.1512(14) 0.062(7) Uiso 1 1 d . . .
C500 C 0.5561(17) 0.0876(18) 0.1539(15) 0.070(8) Uiso 1 1 d . . .
C231 C 0.8079(18) 0.3131(18) 0.5342(16) 0.078(8) Uiso 1 1 d . . .
C233 C 0.8142(19) 0.1939(19) 0.5630(16) 0.083(9) Uiso 1 1 d . . .
C234 C 0.771(2) 0.282(2) 0.6461(18) 0.097(11) Uiso 1 1 d . . .
C237 C 1.0324(17) 0.7626(18) 0.2644(15) 0.074(8) Uiso 1 1 d . . .
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'
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'
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
S5 Pt1 S6 92.48(14) . . ?
S5 Pt1 S4 96.42(14) . . ?
S6 Pt1 S4 168.93(14) . . ?
S5 Pt1 S3 73.25(13) . . ?
S6 Pt1 S3 94.19(14) . . ?
S4 Pt1 S3 94.67(14) . . ?
S5 Pt1 S1 101.69(13) . . ?
S6 Pt1 S1 98.21(14) . . ?
S4 Pt1 S1 73.58(13) . . ?
S3 Pt1 S1 166.84(13) . . ?
S5 Pt1 S2 166.37(14) . . ?
S6 Pt1 S2 74.44(13) . . ?
S4 Pt1 S2 97.02(13) . . ?
S3 Pt1 S2 103.39(14) . . ?
S1 Pt1 S2 84.29(13) . . ?
S8 Pt2 S7 75.23(15) . . ?
S8 Pt2 S1 170.40(15) . . ?
S7 Pt2 S1 101.27(14) . . ?
S8 Pt2 S2 97.98(14) . . ?
S7 Pt2 S2 171.30(14) . . ?
S1 Pt2 S2 86.28(13) . . ?
C27 S1 Pt2 110.5(5) . . ?
C27 S1 Pt1 87.9(5) . . ?
Pt2 S1 Pt1 94.75(14) . . ?
C49 S2 Pt2 103.9(5) . . ?
C49 S2 Pt1 87.4(5) . . ?
Pt2 S2 Pt1 94.46(14) . . ?
C20 S7 Pt2 88.9(5) . . ?
C30 S3 Pt1 88.0(5) . . ?
C27 S4 Pt1 90.3(5) . . ?
C30 S5 Pt1 90.4(5) . . ?
C49 S6 Pt1 90.8(5) . . ?
C20 S8 Pt2 90.0(5) . . ?
C75 P1 C60 110.4(9) . . ?
C75 P1 C66 108.0(8) . . ?
C60 P1 C66 109.9(8) . . ?
C75 P1 C29 109.9(9) . . ?
C60 P1 C29 108.7(8) . . ?
C66 P1 C29 110.0(8) . . ?
C64 P2 C61 110.2(8) . . ?
C64 P2 C50 109.8(8) . . ?
C61 P2 C50 108.6(8) . . ?
C64 P2 C97 109.4(8) . . ?
C61 P2 C97 111.1(8) . . ?
C50 P2 C97 107.8(8) . . ?
C36 C10 C44 139.8(15) . . ?
C36 C10 C18 115.1(15) . . ?
C44 C10 C18 105.1(13) . . ?
C49 C13 C71 125.1(16) . . ?
C49 C13 C62 130.0(16) . . ?
C71 C13 C62 104.4(14) . . ?
C27 C15 C40 123.3(14) . . ?
C27 C15 C28 128.1(14) . . ?
C40 C15 C28 107.7(14) . . ?
C58 C16 C40 122.4(15) . . ?
C58 C16 C111 130.8(16) . . ?
C40 C16 C111 106.8(14) . . ?
C25 C18 C35 127.9(15) . . ?
C25 C18 C10 124.7(15) . . ?
C35 C18 C10 107.2(13) . . ?
C59 C19 C33 120.1(16) . . ?
C44 C20 S8 127.0(11) . . ?
C44 C20 S7 127.1(12) . . ?
S8 C20 S7 105.9(8) . . ?
C33 C24 C34 121.8(15) . . ?
C33 C24 C47 110.9(13) . . ?
C34 C24 C47 127.4(14) . . ?
C18 C25 C81 112.6(16) . . ?
C57 C26 C65 120.4(15) . . ?
C15 C27 S4 129.2(12) . . ?
C15 C27 S1 123.8(12) . . ?
S4 C27 S1 106.8(8) . . ?
C111 C28 C42 120.1(16) . . ?
C111 C28 C15 108.0(14) . . ?
C42 C28 C15 131.7(16) . . ?
C78 C29 C69 119.7(17) . . ?
C78 C29 P1 121.9(14) . . ?
C69 C29 P1 118.4(13) . . ?
C47 C30 S5 128.3(12) . . ?
C47 C30 S3 123.8(12) . . ?
S5 C30 S3 107.6(8) . . ?
C84 C32 C66 123.1(16) . . ?
C24 C33 C19 118.1(14) . . ?
C24 C33 C82 107.4(14) . . ?
C19 C33 C82 133.8(15) . . ?
C79 C34 C24 118.0(15) . . ?
C65 C35 C56 121.7(17) . . ?
C65 C35 C18 107.6(14) . . ?
C56 C35 C18 130.7(15) . . ?
C10 C36 C114 123.7(15) . . ?
C92 C38 C86 121.4(15) . . ?
C57 C39 C56 122.1(15) . . ?
C52 C40 C16 118.0(15) . . ?
C52 C40 C15 134.1(16) . . ?
C16 C40 C15 107.8(14) . . ?
C219 C41 C71 121.1(17) . . ?
C54 C42 C28 118.7(16) . . ?
C67 C43 C82 121.2(14) . . ?
C67 C43 C47 129.5(14) . . ?
C82 C43 C47 109.3(13) . . ?
C20 C44 C65 129.8(14) . . ?
C20 C44 C10 123.5(12) . . ?
C65 C44 C10 106.6(13) . . ?
C30 C47 C24 132.8(14) . . ?
C30 C47 C43 124.9(14) . . ?
C24 C47 C43 102.1(12) . . ?
C57 C48 C109 108.6(15) . . ?
C57 C48 C89 113.9(14) . . ?
C109 C48 C89 110.2(15) . . ?
C57 C48 C100 107.5(15) . . ?
C109 C48 C100 108.8(14) . . ?
C89 C48 C100 107.8(15) . . ?
C13 C49 S6 129.8(14) . . ?
C13 C49 S2 123.8(13) . . ?
S6 C49 S2 106.1(8) . . ?
C142 C50 C88 119.4(16) . . ?
C142 C50 P2 121.4(13) . . ?
C88 C50 P2 119.1(13) . . ?
C95 C52 C40 119.9(16) . . ?
C146 C53 C68 129.7(18) . . ?
C146 C53 C62 119.8(17) . . ?
C68 C53 C62 110.1(15) . . ?
C42 C54 C83 118.8(16) . . ?
C42 C54 C127 119.7(16) . . ?
C83 C54 C127 121.4(17) . . ?
C62 C55 C96 117.0(17) . . ?
C35 C56 C39 119.1(16) . . ?
C39 C57 C26 117.9(16) . . ?
C39 C57 C48 121.0(15) . . ?
C26 C57 C48 120.8(15) . . ?
C16 C58 C70 117.4(17) . . ?
C19 C59 C79 121.3(17) . . ?
C105 C60 C73 120.5(15) . . ?
C105 C60 P1 121.0(13) . . ?
C73 C60 P1 118.5(13) . . ?
C122 C61 C103 123.4(17) . . ?
C122 C61 P2 118.0(14) . . ?
C103 C61 P2 118.6(13) . . ?
C55 C62 C53 122.1(15) . . ?
C55 C62 C13 129.9(16) . . ?
C53 C62 C13 107.8(15) . . ?
C66 C63 C107 118.9(17) . . ?
C115 C64 C80 121.3(17) . . ?
C115 C64 P2 121.8(15) . . ?
C80 C64 P2 116.9(14) . . ?
C35 C65 C26 118.1(16) . . ?
C35 C65 C44 112.8(16) . . ?
C26 C65 C44 126.3(16) . . ?
C63 C66 C32 119.3(15) . . ?
C63 C66 P1 121.2(13) . . ?
C32 C66 P1 119.4(12) . . ?
C92 C67 C43 119.8(15) . . ?
C53 C68 C71 109.0(16) . . ?
C53 C68 C72 134.4(17) . . ?
C71 C68 C72 116.6(16) . . ?
C135 C69 C29 120.1(17) . . ?
C95 C70 C58 122.4(16) . . ?
C68 C71 C41 120.3(16) . . ?
C68 C71 C13 108.6(15) . . ?
C41 C71 C13 131.0(16) . . ?
C147 C72 C68 122.4(18) . . ?
C87 C73 C60 119.4(17) . . ?
C78 C74 C138 117(2) . . ?
C106 C75 C150 119.9(19) . . ?
C106 C75 P1 120.9(14) . . ?
C150 C75 P1 119.2(16) . . ?
C37 C76 C101 108.6(15) . . ?
C37 C76 C92 112.8(14) . . ?
C101 C76 C92 108.9(15) . . ?
C37 C76 C94 111.3(16) . . ?
C101 C76 C94 109.1(15) . . ?
C92 C76 C94 106.0(14) . . ?
C29 C78 C74 122.4(19) . . ?
C34 C79 C59 120.4(16) . . ?
C34 C79 C93 121.5(15) . . ?
C59 C79 C93 117.8(16) . . ?
C90 C80 C64 117.6(19) . . ?
C114 C81 C25 124.9(18) . . ?
C43 C82 C86 120.2(15) . . ?
C43 C82 C33 110.1(14) . . ?
C86 C82 C33 129.7(16) . . ?
C104 C83 C54 121.9(18) . . ?
C32 C84 C91 117.5(17) . . ?
C38 C86 C82 117.3(15) . . ?
C73 C87 C118 119.3(18) . . ?
C125 C88 C50 119.6(17) . . ?
C80 C90 C140 121(2) . . ?
C107 C91 C84 120.4(17) . . ?
C67 C92 C38 119.9(16) . . ?
C67 C92 C76 119.8(15) . . ?
C38 C92 C76 120.3(15) . . ?
C130 C93 C133 109.4(16) . . ?
C130 C93 C134 107.1(15) . . ?
C133 C93 C134 110.2(16) . . ?
C130 C93 C79 112.0(15) . . ?
C133 C93 C79 109.0(14) . . ?
C134 C93 C79 109.1(15) . . ?
C70 C95 C52 119.7(16) . . ?
C70 C95 C119 122.9(16) . . ?
C52 C95 C119 117.4(15) . . ?
C129 C96 C55 120.8(18) . . ?
C129 C96 C123 122.4(18) . . ?
C55 C96 C123 116.8(17) . . ?
C126 C97 C117 121.5(17) . . ?
C126 C97 P2 121.2(14) . . ?
C117 C97 P2 117.3(14) . . ?
C116 C103 C61 118.2(18) . . ?
C83 C104 C111 119.7(18) . . ?
C124 C105 C60 119.7(16) . . ?
C75 C106 C223 116.5(18) . . ?
C91 C107 C63 120.8(18) . . ?
C137 C108 C126 117(2) . . ?
C131 C110 C222 109.9(17) . . ?
C131 C110 C221 107.6(15) . . ?
C222 C110 C221 110.6(17) . . ?
C131 C110 C114 111.1(15) . . ?
C222 C110 C114 110.8(15) . . ?
C221 C110 C114 106.7(15) . . ?
C28 C111 C104 120.7(15) . . ?
C28 C111 C16 109.6(15) . . ?
C104 C111 C16 129.6(16) . . ?
C125 C113 C132 118.7(19) . . ?
C36 C114 C81 118.8(16) . . ?
C36 C114 C110 120.7(15) . . ?
C81 C114 C110 120.5(16) . . ?
C144 C115 C64 119.3(19) . . ?
C103 C116 C143 120(2) . . ?
C136 C117 C97 118.4(19) . . ?
C124 C118 C87 121.3(17) . . ?
C128 C119 C95 114.5(15) . . ?
C128 C119 C51 111.4(16) . . ?
C95 C119 C51 105.0(14) . . ?
C128 C119 C120 108.8(15) . . ?
C95 C119 C120 109.3(16) . . ?
C51 C119 C120 107.5(15) . . ?
C61 C122 C145 119.2(18) . . ?
C96 C123 C148 111.9(18) . . ?
C96 C123 C229 112.6(18) . . ?
C148 C123 C229 105.3(18) . . ?
C96 C123 C149 108.5(18) . . ?
C148 C123 C149 108.4(19) . . ?
C229 C123 C149 110.0(18) . . ?
C105 C124 C118 119.7(17) . . ?
C88 C125 C113 120.0(17) . . ?
C97 C126 C108 119.4(19) . . ?
C231 C127 C234 107(2) . . ?
C231 C127 C54 112.9(19) . . ?
C234 C127 C54 115.3(19) . . ?
C231 C127 C233 104(2) . . ?
C234 C127 C233 108(2) . . ?
C54 C127 C233 109.0(19) . . ?
C146 C129 C96 121.6(19) . . ?
C142 C132 C113 120.6(19) . . ?
C138 C135 C69 117.2(18) . . ?
C137 C136 C117 120(2) . . ?
C136 C137 C108 123(2) . . ?
C135 C138 C74 124(2) . . ?
C224 C139 C150 121(2) . . ?
C144 C140 C90 117.7(19) . . ?
C132 C142 C50 121.7(16) . . ?
C116 C143 C145 123(2) . . ?
C115 C144 C140 122.7(19) . . ?
C143 C145 C122 116.2(19) . . ?
C129 C146 C53 118.4(19) . . ?
C72 C147 C219 120.2(19) . . ?
C139 C150 C75 118(2) . . ?
C41 C219 C147 119.4(18) . . ?
C41 C219 C220 121.9(18) . . ?
C147 C219 C220 118.6(18) . . ?
C237 C220 C219 109.2(19) . . ?
C237 C220 C225 108(2) . . ?
C219 C220 C225 112.6(19) . . ?
C237 C220 C227 110(2) . . ?
C219 C220 C227 108.2(18) . . ?
C225 C220 C227 108.5(19) . . ?
C224 C223 C106 121(2) . . ?
C139 C224 C223 123(3) . . ?
Cl4 C501 Cl3 107.5(15) . . ?
Cl1 C500 Cl2 109.1(16) . . ?
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 S5 2.340(4) . ?
Pt1 S6 2.345(4) . ?
Pt1 S4 2.366(4) . ?
Pt1 S3 2.375(4) . ?
Pt1 S1 2.388(4) . ?
Pt1 S2 2.393(4) . ?
Pt2 S8 2.293(4) . ?
Pt2 S7 2.298(4) . ?
Pt2 S1 2.342(4) . ?
Pt2 S2 2.349(4) . ?
S1 C27 1.809(15) . ?
S2 C49 1.832(16) . ?
S7 C20 1.774(15) . ?
S3 C30 1.769(15) . ?
S4 C27 1.737(15) . ?
S5 C30 1.717(16) . ?
S6 C49 1.753(16) . ?
S8 C20 1.738(16) . ?
P1 C75 1.76(2) . ?
P1 C60 1.801(17) . ?
P1 C66 1.799(16) . ?
P1 C29 1.799(18) . ?
P2 C64 1.794(18) . ?
P2 C61 1.796(17) . ?
P2 C50 1.796(18) . ?
P2 C97 1.794(18) . ?
C10 C36 1.35(2) . ?
C10 C44 1.50(2) . ?
C10 C18 1.53(2) . ?
C13 C49 1.32(2) . ?
C13 C71 1.51(2) . ?
C13 C62 1.50(2) . ?
C15 C27 1.37(2) . ?
C15 C40 1.46(2) . ?
C15 C28 1.46(2) . ?
C16 C58 1.39(2) . ?
C16 C40 1.44(2) . ?
C16 C111 1.47(2) . ?
C18 C25 1.39(3) . ?
C18 C35 1.50(2) . ?
C19 C59 1.36(2) . ?
C19 C33 1.42(2) . ?
C20 C44 1.357(19) . ?
C24 C33 1.42(2) . ?
C24 C34 1.42(2) . ?
C24 C47 1.50(2) . ?
C25 C81 1.44(3) . ?
C26 C57 1.40(2) . ?
C26 C65 1.46(2) . ?
C28 C111 1.40(2) . ?
C28 C42 1.42(2) . ?
C29 C78 1.38(3) . ?
C29 C69 1.46(2) . ?
C30 C47 1.32(2) . ?
C32 C84 1.38(2) . ?
C32 C66 1.40(2) . ?
C33 C82 1.44(2) . ?
C34 C79 1.38(2) . ?
C35 C65 1.36(2) . ?
C35 C56 1.39(2) . ?
C36 C114 1.39(2) . ?
C37 C76 1.51(3) . ?
C38 C92 1.42(2) . ?
C38 C86 1.43(2) . ?
C39 C57 1.38(2) . ?
C39 C56 1.41(2) . ?
C40 C52 1.41(2) . ?
C41 C219 1.36(3) . ?
C41 C71 1.45(2) . ?
C42 C54 1.42(2) . ?
C43 C67 1.41(2) . ?
C43 C82 1.40(2) . ?
C43 C47 1.52(2) . ?
C44 C65 1.47(2) . ?
C48 C57 1.54(2) . ?
C48 C109 1.56(3) . ?
C48 C89 1.54(3) . ?
C48 C100 1.58(2) . ?
C50 C142 1.38(2) . ?
C50 C88 1.42(2) . ?
C51 C119 1.55(3) . ?
C52 C95 1.42(2) . ?
C53 C146 1.39(3) . ?
C53 C68 1.42(2) . ?
C53 C62 1.43(2) . ?
C54 C83 1.43(3) . ?
C54 C127 1.54(3) . ?
C55 C62 1.40(2) . ?
C55 C96 1.43(3) . ?
C58 C70 1.42(2) . ?
C59 C79 1.43(2) . ?
C60 C105 1.40(2) . ?
C60 C73 1.40(2) . ?
C61 C122 1.40(3) . ?
C61 C103 1.41(2) . ?
C63 C66 1.39(2) . ?
C63 C107 1.43(3) . ?
C64 C115 1.39(3) . ?
C64 C80 1.43(3) . ?
C67 C92 1.38(2) . ?
C68 C71 1.42(2) . ?
C68 C72 1.42(3) . ?
C69 C135 1.38(3) . ?
C70 C95 1.39(2) . ?
C72 C147 1.40(3) . ?
C73 C87 1.39(3) . ?
C74 C78 1.38(3) . ?
C74 C138 1.43(3) . ?
C75 C106 1.42(3) . ?
C75 C150 1.44(3) . ?
C76 C101 1.54(3) . ?
C76 C92 1.55(2) . ?
C76 C94 1.57(3) . ?
C79 C93 1.57(2) . ?
C80 C90 1.38(3) . ?
C81 C114 1.40(2) . ?
C82 C86 1.42(2) . ?
C83 C104 1.35(3) . ?
C84 C91 1.43(3) . ?
C87 C118 1.39(3) . ?
C88 C125 1.40(3) . ?
C90 C140 1.44(3) . ?
C91 C107 1.38(3) . ?
C93 C130 1.52(3) . ?
C93 C133 1.54(3) . ?
C93 C134 1.55(3) . ?
C95 C119 1.54(2) . ?
C96 C129 1.39(3) . ?
C96 C123 1.51(3) . ?
C97 C126 1.37(3) . ?
C97 C117 1.43(3) . ?
C103 C116 1.40(3) . ?
C104 C111 1.41(2) . ?
C105 C124 1.38(2) . ?
C106 C223 1.44(3) . ?
C108 C137 1.38(3) . ?
C108 C126 1.46(3) . ?
C110 C131 1.51(3) . ?
C110 C222 1.52(3) . ?
C110 C221 1.56(3) . ?
C110 C114 1.56(2) . ?
C113 C125 1.42(3) . ?
C113 C132 1.41(3) . ?
C115 C144 1.36(3) . ?
C116 C143 1.40(3) . ?
C117 C136 1.40(3) . ?
C118 C124 1.38(2) . ?
C119 C128 1.52(3) . ?
C119 C120 1.58(3) . ?
C122 C145 1.46(3) . ?
C123 C148 1.56(3) . ?
C123 C229 1.60(3) . ?
C123 C149 1.60(3) . ?
C127 C231 1.51(4) . ?
C127 C234 1.53(4) . ?
C127 C233 1.55(4) . ?
C129 C146 1.42(3) . ?
C132 C142 1.38(3) . ?
C135 C138 1.41(3) . ?
C136 C137 1.37(3) . ?
C139 C224 1.32(3) . ?
C139 C150 1.41(3) . ?
C140 C144 1.39(3) . ?
C143 C145 1.44(3) . ?
C147 C219 1.41(3) . ?
Cl3 C501 1.85(3) . ?
Cl1 C500 1.72(3) . ?
Cl4 C501 1.70(3) . ?
Cl2 C500 1.76(3) . ?
C219 C220 1.55(3) . ?
C220 C237 1.50(4) . ?
C220 C225 1.56(3) . ?
C220 C227 1.60(4) . ?
C223 C224 1.33(3) . ?
