#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:54:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179160 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/21/4312168.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_4312168
loop_
_publ_author_name
'Jesús R. Berenguer'
'María Bernechea'
'Juan Forniés'
'Ana García'
'Elena Lalinde'
'M. Teresa Moreno'
_publ_section_title
;
 Alkynyldiphenylphosphine d8 (Pt, Rh, Ir) Complexes: Contrasting Behavior
 toward cis-[Pt(C6F5)2(THF)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8185
_journal_page_last               8198
_journal_paper_doi               10.1021/ic048987j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C70 H34 F20 P2 Pt3 S2'
_chemical_formula_weight         1966.3
_chemical_name_common            ana279
_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
_cell_angle_alpha                107.1250(10)
_cell_angle_beta                 93.3460(10)
_cell_angle_gamma                109.9680(10)
_cell_formula_units_Z            2
_cell_length_a                   15.3996(3)
_cell_length_b                   15.7509(2)
_cell_length_c                   18.5369(4)
_cell_measurement_reflns_used    120532
_cell_measurement_temperature    223.0(10)
_cell_volume                     3974.89(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223.0(10)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0676147
_diffrn_orient_matrix_UB_12      0.0225952
_diffrn_orient_matrix_UB_13      -0.0053078
_diffrn_orient_matrix_UB_21      -0.0056834
_diffrn_orient_matrix_UB_22      -0.0680287
_diffrn_orient_matrix_UB_23      -0.0229663
_diffrn_orient_matrix_UB_31      -0.0179912
_diffrn_orient_matrix_UB_32      0.0012372
_diffrn_orient_matrix_UB_33      -0.0522861
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42871
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    5.441
_exptl_absorpt_correction_T_max  0.458
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.222
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       0.00054(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         14635
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0718P)²+7.1711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                11803
_reflns_number_total             14635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048987jsi20040727_111735_7.cif
_cod_data_source_block           for_complex_14
_cod_database_code               4312168
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 0.213380(17) -0.213038(17) -0.246723(13) 0.04357(10) Uani 1 1 d . . .
Pt2 Pt 0.088556(19) -0.238427(19) -0.095901(13) 0.04970(10) Uani 1 1 d . . .
Pt3 Pt 0.247254(18) -0.082385(18) -0.370655(14) 0.04665(10) Uani 1 1 d . . .
S1 S 0.11936(12) -0.17559(12) -0.32514(9) 0.0477(4) Uani 1 1 d . . .
S2 S 0.17861(14) -0.11441(12) -0.14111(9) 0.0540(4) Uani 1 1 d . . .
P1 P 0.25118(12) -0.29268(12) -0.35706(9) 0.0440(4) Uani 1 1 d . . .
P2 P 0.28925(13) -0.25503(13) -0.16195(9) 0.0494(4) Uani 1 1 d . . .
C1 C 0.2487(5) -0.2276(5) -0.4200(4) 0.0483(16) Uani 1 1 d . . .
C2 C 0.2167(5) -0.2116(5) -0.4750(4) 0.0496(16) Uani 1 1 d . . .
C3 C 0.1769(5) -0.2232(5) -0.5511(4) 0.060(2) Uani 1 1 d D . .
C4 C 0.2025(6) -0.2783(6) -0.6139(4) 0.078(3) Uani 1 1 d D . .
H4 H 0.2467 -0.3043 -0.6062 0.094 Uiso 1 1 calc R . .
C5 C 0.1614(8) -0.2940(9) -0.6879(5) 0.131(6) Uani 1 1 d D . .
H5 H 0.1781 -0.3295 -0.7304 0.158 Uiso 1 1 calc R . .
C6 C 0.0945(9) -0.2550(9) -0.6963(6) 0.152(8) Uani 1 1 d D . .
H6 H 0.0662 -0.2658 -0.7456 0.183 Uiso 1 1 calc R . .
C7 C 0.0683(8) -0.2009(8) -0.6348(5) 0.108(4) Uani 1 1 d D . .
H7 H 0.0231 -0.1761 -0.6428 0.13 Uiso 1 1 calc R . .
C8 C 0.1101(6) -0.1841(7) -0.5609(5) 0.083(3) Uani 1 1 d D . .
H8 H 0.094 -0.1473 -0.5187 0.1 Uiso 1 1 calc R . .
C9 C 0.3671(5) -0.2984(6) -0.3543(4) 0.0567(18) Uani 1 1 d . . .
C10 C 0.3800(8) -0.3836(9) -0.3800(7) 0.108(4) Uani 1 1 d . . .
H10 H 0.329 -0.4414 -0.4007 0.13 Uiso 1 1 calc R . .
C11 C 0.4731(10) -0.3814(13) -0.3744(9) 0.144(6) Uani 1 1 d . . .
H11 H 0.4823 -0.4388 -0.3924 0.173 Uiso 1 1 calc R . .
C12 C 0.5446(9) -0.3036(14) -0.3455(7) 0.119(5) Uani 1 1 d . . .
H12 H 0.6042 -0.3057 -0.3409 0.142 Uiso 1 1 calc R . .
C13 C 0.5348(6) -0.2149(11) -0.3204(6) 0.097(4) Uani 1 1 d . . .
H13 H 0.5873 -0.1582 -0.3006 0.117 Uiso 1 1 calc R . .
C14 C 0.4448(6) -0.2134(7) -0.3258(5) 0.076(2) Uani 1 1 d . . .
H14 H 0.4368 -0.1552 -0.3102 0.091 Uiso 1 1 calc R . .
C15 C 0.1687(5) -0.4128(5) -0.4088(4) 0.0504(16) Uani 1 1 d . . .
C16 C 0.1731(6) -0.4586(6) -0.4857(4) 0.071(2) Uani 1 1 d . . .
H16 H 0.218 -0.4275 -0.5104 0.085 Uiso 1 1 calc R . .
C17 C 0.1086(8) -0.5512(7) -0.5238(5) 0.087(3) Uani 1 1 d . . .
H17 H 0.1102 -0.582 -0.5746 0.104 Uiso 1 1 calc R . .
C18 C 0.0437(7) -0.5974(7) -0.4881(6) 0.088(3) Uani 1 1 d . . .
H18 H 0.0022 -0.6599 -0.5143 0.106 Uiso 1 1 calc R . .
C19 C 0.0384(7) -0.5526(7) -0.4131(6) 0.087(3) Uani 1 1 d . . .
H19 H -0.0062 -0.585 -0.3889 0.104 Uiso 1 1 calc R . .
C20 C 0.1000(6) -0.4591(6) -0.3741(5) 0.069(2) Uani 1 1 d . . .
H20 H 0.0948 -0.4278 -0.3244 0.082 Uiso 1 1 calc R . .
C21 C 0.2265(5) -0.2501(5) -0.0849(4) 0.0512(16) Uani 1 1 d . . .
C22 C 0.2178(5) -0.2157(5) -0.0178(4) 0.0564(18) Uani 1 1 d . . .
C23 C 0.2340(5) -0.1722(6) 0.0655(4) 0.059(2) Uani 1 1 d . . .
C24 C 0.2812(7) -0.2069(6) 0.1087(4) 0.077(3) Uani 1 1 d . . .
H24 H 0.2965 -0.2594 0.0845 0.093 Uiso 1 1 calc R . .
C25 C 0.3058(8) -0.1637(8) 0.1877(5) 0.095(3) Uani 1 1 d . . .
H25 H 0.3384 -0.186 0.2168 0.114 Uiso 1 1 calc R . .
C26 C 0.2809(8) -0.0865(8) 0.2227(5) 0.093(3) Uani 1 1 d . . .
H26 H 0.2951 -0.0576 0.2758 0.111 Uiso 1 1 calc R . .
C27 C 0.2361(7) -0.0538(7) 0.1793(5) 0.086(3) Uani 1 1 d . . .
H27 H 0.2221 -0.0004 0.2032 0.103 Uiso 1 1 calc R . .
C28 C 0.2100(6) -0.0968(7) 0.1001(4) 0.070(2) Uani 1 1 d . . .
H28 H 0.1769 -0.0744 0.0717 0.084 Uiso 1 1 calc R . .
C29 C 0.4077(5) -0.1746(5) -0.1166(4) 0.0524(16) Uani 1 1 d . . .
C30 C 0.4509(6) -0.0938(6) -0.1359(5) 0.067(2) Uani 1 1 d . . .
H30 H 0.4189 -0.0804 -0.1726 0.08 Uiso 1 1 calc R . .
C31 C 0.5424(6) -0.0322(7) -0.1002(6) 0.085(3) Uani 1 1 d . . .
H31 H 0.5721 0.0216 -0.1139 0.102 Uiso 1 1 calc R . .
C32 C 0.5877(6) -0.0508(8) -0.0458(6) 0.085(3) Uani 1 1 d . . .
H32 H 0.6486 -0.0092 -0.0219 0.102 Uiso 1 1 calc R . .
C33 C 0.5463(7) -0.1290(9) -0.0257(6) 0.103(4) Uani 1 1 d . . .
H33 H 0.5789 -0.1403 0.012 0.123 Uiso 1 1 calc R . .
C34 C 0.4560(6) -0.1924(7) -0.0602(5) 0.081(3) Uani 1 1 d . . .
H34 H 0.4279 -0.2462 -0.0462 0.097 Uiso 1 1 calc R . .
C35 C 0.2919(7) -0.3748(6) -0.1911(4) 0.064(2) Uani 1 1 d . . .
C36 C 0.3715(10) -0.3899(8) -0.2061(7) 0.108(4) Uani 1 1 d . . .
H36 H 0.4266 -0.3373 -0.1985 0.129 Uiso 1 1 calc R . .
C37 C 0.3736(13) -0.4816(11) -0.2324(9) 0.137(5) Uani 1 1 d . . .
H37 H 0.4281 -0.4909 -0.2449 0.165 Uiso 1 1 calc R . .
C38 C 0.2908(13) -0.5594(10) -0.2394(8) 0.120(5) Uani 1 1 d . . .
H38 H 0.2906 -0.6213 -0.2541 0.143 Uiso 1 1 calc R . .
C39 C 0.2114(10) -0.5448(7) -0.2249(6) 0.100(4) Uani 1 1 d . . .
H39 H 0.156 -0.5967 -0.2314 0.121 Uiso 1 1 calc R . .
C40 C 0.2121(8) -0.4528(6) -0.2004(5) 0.089(3) Uani 1 1 d . . .
H40 H 0.1569 -0.4436 -0.19 0.106 Uiso 1 1 calc R . .
C41 C 0.0747(5) -0.0996(5) -0.2611(4) 0.0555(18) Uani 1 1 d . . .
C42 C 0.0136(7) -0.0663(7) -0.2887(6) 0.076(2) Uani 1 1 d . . .
H42 H -0.0066 -0.0875 -0.3414 0.092 Uiso 1 1 calc R . .
C43 C -0.0192(8) -0.0033(8) -0.2427(6) 0.091(3) Uani 1 1 d . . .
H43 H -0.0611 0.0178 -0.2633 0.109 Uiso 1 1 calc R . .
C44 C 0.0119(8) 0.0281(8) -0.1645(7) 0.095(3) Uani 1 1 d . . .
H44 H -0.0085 0.072 -0.1321 0.114 Uiso 1 1 calc R . .
C45 C 0.0727(8) -0.0045(7) -0.1335(5) 0.084(3) Uani 1 1 d . . .
H45 H 0.0927 0.0173 -0.0807 0.1 Uiso 1 1 calc R . .
C46 C 0.1042(6) -0.0706(5) -0.1818(4) 0.063(2) Uani 1 1 d . . .
C47 C -0.0360(6) -0.2349(6) -0.1361(4) 0.064(2) Uani 1 1 d . . .
C48 C -0.0835(6) -0.2825(7) -0.2102(5) 0.072(2) Uani 1 1 d . . .
C49 C -0.1621(8) -0.2747(10) -0.2356(6) 0.107(4) Uani 1 1 d . . .
C50 C -0.1994(9) -0.2129(10) -0.1867(9) 0.122(5) Uani 1 1 d . . .
C51 C -0.1554(8) -0.1652(9) -0.1126(7) 0.102(3) Uani 1 1 d . . .
C52 C -0.0744(7) -0.1755(7) -0.0892(5) 0.082(3) Uani 1 1 d . . .
C53 C 0.0103(5) -0.3448(5) -0.0577(4) 0.0549(17) Uani 1 1 d . . .
C54 C -0.0302(6) -0.4390(6) -0.1039(4) 0.066(2) Uani 1 1 d . . .
C55 C -0.0876(7) -0.5122(6) -0.0815(5) 0.074(2) Uani 1 1 d . . .
C56 C -0.1096(6) -0.4909(6) -0.0088(5) 0.072(2) Uani 1 1 d . . .
C57 C -0.0718(6) -0.3970(6) 0.0398(4) 0.067(2) Uani 1 1 d . . .
C58 C -0.0126(5) -0.3272(5) 0.0148(4) 0.0546(17) Uani 1 1 d . . .
C59 C 0.2534(5) 0.0443(5) -0.2964(4) 0.0513(16) Uani 1 1 d . . .
C60 C 0.3075(6) 0.0865(5) -0.2238(4) 0.0622(19) Uani 1 1 d . . .
C61 C 0.3049(8) 0.1656(6) -0.1693(5) 0.081(3) Uani 1 1 d . . .
C62 C 0.2457(8) 0.2070(6) -0.1876(6) 0.088(3) Uani 1 1 d . . .
C63 C 0.1911(7) 0.1697(6) -0.2581(6) 0.080(3) Uani 1 1 d . . .
C64 C 0.1972(6) 0.0890(6) -0.3120(5) 0.067(2) Uani 1 1 d . . .
C65 C 0.3549(5) -0.0022(5) -0.4119(4) 0.0582(18) Uani 1 1 d . . .
C66 C 0.4483(6) 0.0289(6) -0.3795(5) 0.063(2) Uani 1 1 d . . .
C67 C 0.5225(6) 0.0885(6) -0.4033(5) 0.068(2) Uani 1 1 d . . .
C68 C 0.5025(6) 0.1181(6) -0.4616(5) 0.068(2) Uani 1 1 d . . .
C69 C 0.4120(7) 0.0894(7) -0.4964(5) 0.074(2) Uani 1 1 d . . .
C70 C 0.3399(6) 0.0301(6) -0.4695(5) 0.067(2) Uani 1 1 d . . .
F48 F -0.0479(4) -0.3394(5) -0.2601(3) 0.1004(19) Uani 1 1 d . . .
F49 F -0.2056(6) -0.3200(8) -0.3105(4) 0.174(4) Uani 1 1 d . . .
F50 F -0.2751(6) -0.2024(7) -0.2133(6) 0.185(4) Uani 1 1 d . . .
F51 F -0.1892(6) -0.1075(7) -0.0677(6) 0.172(4) Uani 1 1 d . . .
F52 F -0.0316(5) -0.1247(5) -0.0172(3) 0.117(2) Uani 1 1 d . . .
F54 F -0.0140(4) -0.4661(3) -0.1767(3) 0.0956(18) Uani 1 1 d . . .
F55 F -0.1251(5) -0.6038(3) -0.1290(3) 0.105(2) Uani 1 1 d . . .
F56 F -0.1664(4) -0.5601(4) 0.0140(3) 0.0917(17) Uani 1 1 d . . .
F57 F -0.0894(4) -0.3761(4) 0.1119(3) 0.0948(17) Uani 1 1 d . . .
F58 F 0.0198(4) -0.2372(3) 0.0660(3) 0.0777(14) Uani 1 1 d . . .
F60 F 0.3658(4) 0.0474(4) -0.2015(3) 0.0843(15) Uani 1 1 d . . .
F62 F 0.2389(6) 0.2844(4) -0.1355(4) 0.133(3) Uani 1 1 d . . .
F61 F 0.3594(6) 0.2035(4) -0.1011(3) 0.138(3) Uani 1 1 d . . .
F63 F 0.1298(5) 0.2099(5) -0.2733(4) 0.119(2) Uani 1 1 d . . .
F64 F 0.1384(4) 0.0533(4) -0.3796(3) 0.0888(16) Uani 1 1 d . . .
F66 F 0.4732(3) 0.0033(4) -0.3205(3) 0.0895(16) Uani 1 1 d . . .
F67 F 0.6100(3) 0.1179(4) -0.3698(3) 0.0960(17) Uani 1 1 d . . .
F68 F 0.5718(4) 0.1762(4) -0.4870(3) 0.0944(17) Uani 1 1 d . . .
F69 F 0.3904(5) 0.1136(5) -0.5572(4) 0.118(2) Uani 1 1 d . . .
F70 F 0.2512(4) 0.0068(5) -0.5050(4) 0.1013(19) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
P P 0.1023 0.0942 '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'
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'
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 98.88(7) . . ?
P2 Pt1 S1 172.51(6) . . ?
P1 Pt1 S1 86.25(6) . . ?
P2 Pt1 S2 87.19(7) . . ?
P1 Pt1 S2 172.01(6) . . ?
S1 Pt1 S2 88.24(7) . . ?
C47 Pt2 C53 86.4(3) . . ?
C47 Pt2 C21 164.7(3) . . ?
C53 Pt2 C21 101.6(3) . . ?
C47 Pt2 C22 162.4(3) . . ?
C53 Pt2 C22 90.3(3) . . ?
C21 Pt2 C22 32.3(2) . . ?
C47 Pt2 S2 93.1(2) . . ?
C53 Pt2 S2 179.5(2) . . ?
C21 Pt2 S2 78.88(18) . . ?
C22 Pt2 S2 90.17(18) . . ?
C59 Pt3 C65 86.4(3) . . ?
C59 Pt3 C1 163.4(3) . . ?
C65 Pt3 C1 102.1(3) . . ?
C59 Pt3 C2 163.8(3) . . ?
C65 Pt3 C2 91.1(3) . . ?
C1 Pt3 C2 32.2(2) . . ?
C59 Pt3 S1 93.7(2) . . ?
C65 Pt3 S1 178.6(2) . . ?
C1 Pt3 S1 78.15(17) . . ?
C2 Pt3 S1 88.41(17) . . ?
C41 S1 Pt1 104.9(3) . . ?
C41 S1 Pt3 110.0(2) . . ?
Pt1 S1 Pt3 94.56(6) . . ?
C46 S2 Pt1 104.1(3) . . ?
C46 S2 Pt2 110.0(3) . . ?
Pt1 S2 Pt2 96.76(6) . . ?
C1 P1 C15 104.5(3) . . ?
C1 P1 C9 103.9(3) . . ?
C15 P1 C9 106.4(4) . . ?
C1 P1 Pt1 105.5(2) . . ?
C15 P1 Pt1 116.1(2) . . ?
C9 P1 Pt1 118.9(2) . . ?
C21 P2 C29 103.6(3) . . ?
C21 P2 C35 104.6(4) . . ?
C29 P2 C35 105.7(4) . . ?
C21 P2 Pt1 105.1(3) . . ?
C29 P2 Pt1 117.1(2) . . ?
C35 P2 Pt1 119.0(3) . . ?
C2 C1 P1 156.2(6) . . ?
C2 C1 Pt3 75.4(5) . . ?
P1 C1 Pt3 117.8(3) . . ?
C1 C2 C3 162.0(7) . . ?
C1 C2 Pt3 72.4(4) . . ?
C3 C2 Pt3 125.6(5) . . ?
C8 C3 C4 121.4(7) . . ?
C8 C3 C2 119.7(6) . . ?
C4 C3 C2 118.8(7) . . ?
C5 C4 C3 119.6(9) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C4 118.1(10) . . ?
C6 C5 H5 121 . . ?
C4 C5 H5 121 . . ?
C7 C6 C5 123.0(10) . . ?
C7 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C6 C7 C8 119.1(10) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C3 118.9(9) . . ?
C7 C8 H8 120.6 . . ?
C3 C8 H8 120.6 . . ?
C10 C9 C14 119.3(8) . . ?
C10 C9 P1 122.3(7) . . ?
C14 C9 P1 118.5(7) . . ?
C9 C10 C11 118.5(11) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 122.4(14) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C11 C12 C13 121.0(11) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 118.6(11) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C9 C14 C13 120.2(10) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C20 C15 C16 119.8(7) . . ?
C20 C15 P1 120.1(5) . . ?
C16 C15 P1 120.1(6) . . ?
C17 C16 C15 118.5(8) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C18 C17 C16 121.2(8) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.6(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 119.7(9) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 120.1(8) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 P2 153.3(6) . . ?
C22 C21 Pt2 76.1(5) . . ?
P2 C21 Pt2 120.7(4) . . ?
C21 C22 C23 164.5(8) . . ?
C21 C22 Pt2 71.5(5) . . ?
C23 C22 Pt2 123.8(6) . . ?
C28 C23 C24 120.5(7) . . ?
C28 C23 C22 122.1(8) . . ?
C24 C23 C22 117.3(8) . . ?
C25 C24 C23 120.3(9) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 118.9(10) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 119.5(8) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 122.5(10) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C23 C28 C27 118.4(9) . . ?
C23 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C30 C29 C34 119.3(7) . . ?
C30 C29 P2 120.5(6) . . ?
C34 C29 P2 120.2(6) . . ?
C29 C30 C31 119.9(8) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 119.8(9) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 121.1(9) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C34 120.9(9) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C29 119.0(9) . . ?
C33 C34 H34 120.5 . . ?
C29 C34 H34 120.5 . . ?
C36 C35 C40 118.2(10) . . ?
C36 C35 P2 121.6(8) . . ?
C40 C35 P2 120.3(8) . . ?
C35 C36 C37 122.3(13) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C38 117.7(15) . . ?
C36 C37 H37 121.2 . . ?
C38 C37 H37 121.2 . . ?
C39 C38 C37 120.1(12) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.1(11) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 121.5(11) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C46 119.5(7) . . ?
C42 C41 S1 120.2(6) . . ?
C46 C41 S1 120.2(6) . . ?
C41 C42 C43 123.2(10) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C42 C43 C44 117.7(10) . . ?
C42 C43 H43 121.1 . . ?
C44 C43 H43 121.1 . . ?
C45 C44 C43 121.4(9) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 119.9(9) . . ?
C44 C45 H45 120 . . ?
C46 C45 H45 120 . . ?
C41 C46 C45 118.3(8) . . ?
C41 C46 S2 122.4(6) . . ?
C45 C46 S2 119.3(7) . . ?
C48 C47 C52 115.4(8) . . ?
C48 C47 Pt2 124.3(7) . . ?
C52 C47 Pt2 120.0(6) . . ?
C49 C48 F48 118.7(8) . . ?
C49 C48 C47 122.8(10) . . ?
F48 C48 C47 118.5(8) . . ?
C48 C49 F49 121.3(12) . . ?
C48 C49 C50 120.6(9) . . ?
F49 C49 C50 117.9(11) . . ?
F50 C50 C51 121.1(14) . . ?
F50 C50 C49 120.3(12) . . ?
C51 C50 C49 118.6(10) . . ?
F51 C51 C50 118.6(11) . . ?
F51 C51 C52 122.9(11) . . ?
C50 C51 C52 118.4(12) . . ?
F52 C52 C51 116.5(9) . . ?
F52 C52 C47 119.5(8) . . ?
C51 C52 C47 124.0(9) . . ?
C54 C53 C58 114.1(7) . . ?
C54 C53 Pt2 122.8(5) . . ?
C58 C53 Pt2 123.0(5) . . ?
F54 C54 C53 120.1(6) . . ?
F54 C54 C55 115.3(7) . . ?
C53 C54 C55 124.5(7) . . ?
F55 C55 C54 122.1(7) . . ?
F55 C55 C56 118.5(7) . . ?
C54 C55 C56 119.3(7) . . ?
F56 C56 C57 120.8(8) . . ?
F56 C56 C55 120.6(8) . . ?
C57 C56 C55 118.6(7) . . ?
F57 C57 C56 119.1(7) . . ?
F57 C57 C58 121.4(7) . . ?
C56 C57 C58 119.5(7) . . ?
F58 C58 C53 120.8(6) . . ?
F58 C58 C57 115.1(6) . . ?
C53 C58 C57 124.0(7) . . ?
C64 C59 C60 114.8(7) . . ?
C64 C59 Pt3 121.8(5) . . ?
C60 C59 Pt3 123.1(6) . . ?
F60 C60 C61 115.4(7) . . ?
F60 C60 C59 120.1(7) . . ?
C61 C60 C59 124.5(8) . . ?
F61 C61 C62 120.0(8) . . ?
F61 C61 C60 121.7(8) . . ?
C62 C61 C60 118.3(8) . . ?
F62 C62 C63 118.8(9) . . ?
F62 C62 C61 120.9(9) . . ?
C63 C62 C61 120.3(8) . . ?
C62 C63 F63 118.9(8) . . ?
C62 C63 C64 119.0(8) . . ?
F63 C63 C64 122.1(8) . . ?
F64 C64 C59 120.8(7) . . ?
F64 C64 C63 115.9(8) . . ?
C59 C64 C63 123.1(8) . . ?
C70 C65 C66 114.4(7) . . ?
C70 C65 Pt3 122.6(6) . . ?
C66 C65 Pt3 122.9(6) . . ?
F66 C66 C65 120.6(7) . . ?
F66 C66 C67 115.3(7) . . ?
C65 C66 C67 124.1(8) . . ?
F67 C67 C68 119.5(7) . . ?
F67 C67 C66 121.9(8) . . ?
C68 C67 C66 118.5(8) . . ?
C67 C68 F68 121.0(8) . . ?
C67 C68 C69 120.4(7) . . ?
F68 C68 C69 118.6(8) . . ?
F69 C69 C68 121.7(8) . . ?
F69 C69 C70 119.6(9) . . ?
C68 C69 C70 118.6(8) . . ?
C65 C70 F70 120.4(7) . . ?
C65 C70 C69 124.0(8) . . ?
F70 C70 C69 115.6(7) . . ?
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 2.2799(19) . ?
Pt1 P1 2.2853(16) . ?
Pt1 S1 2.3237(18) . ?
Pt1 S2 2.3307(16) . ?
Pt2 C47 2.042(9) . ?
Pt2 C53 2.044(7) . ?
Pt2 C21 2.198(7) . ?
Pt2 C22 2.250(7) . ?
Pt2 S2 2.3854(17) . ?
Pt3 C59 2.031(7) . ?
Pt3 C65 2.052(7) . ?
Pt3 C1 2.208(7) . ?
Pt3 C2 2.242(6) . ?
Pt3 S1 2.3864(16) . ?
S1 C41 1.772(7) . ?
S2 C46 1.762(9) . ?
P1 C1 1.772(7) . ?
P1 C15 1.806(7) . ?
P1 C9 1.817(7) . ?
P2 C21 1.768(7) . ?
P2 C29 1.804(7) . ?
P2 C35 1.819(9) . ?
C1 C2 1.234(10) . ?
C2 C3 1.438(9) . ?
C3 C8 1.395(8) . ?
C3 C4 1.398(8) . ?
C4 C5 1.392(8) . ?
C4 H4 0.93 . ?
C5 C6 1.390(9) . ?
C5 H5 0.93 . ?
C6 C7 1.380(9) . ?
C6 H6 0.93 . ?
C7 C8 1.389(8) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C9 C10 1.372(13) . ?
C9 C14 1.384(12) . ?
C10 C11 1.418(15) . ?
C10 H10 0.93 . ?
C11 C12 1.274(19) . ?
C11 H11 0.93 . ?
C12 C13 1.400(18) . ?
C12 H12 0.93 . ?
C13 C14 1.392(14) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?
C15 C20 1.377(10) . ?
C15 C16 1.413(9) . ?
C16 C17 1.391(12) . ?
C16 H16 0.93 . ?
C17 C18 1.352(15) . ?
C17 H17 0.93 . ?
C18 C19 1.384(13) . ?
C18 H18 0.93 . ?
C19 C20 1.389(11) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C21 C22 1.238(9) . ?
C22 C23 1.459(9) . ?
C23 C28 1.356(12) . ?
C23 C24 1.390(12) . ?
C24 C25 1.387(11) . ?
C24 H24 0.93 . ?
C25 C26 1.389(15) . ?
C25 H25 0.93 . ?
C26 C27 1.346(15) . ?
C26 H26 0.93 . ?
C27 C28 1.391(11) . ?
C27 H27 0.93 . ?
C28 H28 0.93 . ?
C29 C30 1.382(10) . ?
C29 C34 1.395(11) . ?
C30 C31 1.394(11) . ?
C30 H30 0.93 . ?
C31 C32 1.350(13) . ?
C31 H31 0.93 . ?
C32 C33 1.352(15) . ?
C32 H32 0.93 . ?
C33 C34 1.383(13) . ?
C33 H33 0.93 . ?
C34 H34 0.93 . ?
C35 C36 1.354(15) . ?
C35 C40 1.367(12) . ?
C36 C37 1.395(15) . ?
C36 H36 0.93 . ?
C37 C38 1.40(2) . ?
C37 H37 0.93 . ?
C38 C39 1.347(17) . ?
C38 H38 0.93 . ?
C39 C40 1.381(14) . ?
C39 H39 0.93 . ?
C40 H40 0.93 . ?
C41 C42 1.364(12) . ?
C41 C46 1.401(11) . ?
C42 C43 1.364(12) . ?
C42 H42 0.93 . ?
C43 C44 1.383(15) . ?
C43 H43 0.93 . ?
C44 C45 1.381(14) . ?
C44 H44 0.93 . ?
C45 C46 1.402(11) . ?
C45 H45 0.93 . ?
C47 C48 1.372(10) . ?
C47 C52 1.393(12) . ?
C48 C49 1.331(15) . ?
C48 F48 1.366(10) . ?
C49 F49 1.366(12) . ?
C49 C50 1.421(18) . ?
C50 F50 1.320(13) . ?
C50 C51 1.359(17) . ?
C51 F51 1.311(13) . ?
C51 C52 1.373(14) . ?
C52 F52 1.329(10) . ?
C53 C54 1.372(10) . ?
C53 C58 1.383(10) . ?
C54 F54 1.355(8) . ?
C54 C55 1.382(11) . ?
C55 F55 1.347(9) . ?
C55 C56 1.382(12) . ?
C56 F56 1.340(9) . ?
C56 C57 1.380(12) . ?
C57 F57 1.346(9) . ?
C57 C58 1.385(10) . ?
C58 F58 1.351(8) . ?
C59 C64 1.354(11) . ?
C59 C60 1.382(10) . ?
C60 F60 1.355(9) . ?
C60 C61 1.368(11) . ?
C61 F61 1.323(10) . ?
C61 C62 1.369(13) . ?
C62 F62 1.354(10) . ?
C62 C63 1.357(13) . ?
C63 F63 1.360(10) . ?
C63 C64 1.404(12) . ?
C64 F64 1.346(9) . ?
C65 C70 1.350(11) . ?
C65 C66 1.384(11) . ?
C66 F66 1.350(9) . ?
C66 C67 1.396(11) . ?
C67 F67 1.313(10) . ?
C67 C68 1.355(12) . ?
C68 F68 1.358(8) . ?
C68 C69 1.362(13) . ?
C69 F69 1.350(10) . ?
C69 C70 1.409(11) . ?
C70 F70 1.358(10) . ?
