#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:54:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179160 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/21/4312162.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_4312162
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            'C68 H47 Cl2 F8 O3 P3 Pt S'
_chemical_formula_weight         1455.02
_chemical_name_common            ana233
_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                99.2020(10)
_cell_angle_beta                 98.6290(10)
_cell_angle_gamma                92.353(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4836(2)
_cell_length_b                   15.6758(3)
_cell_length_c                   16.1148(3)
_cell_measurement_reflns_used    73779
_cell_measurement_temperature    173.0(10)
_cell_volume                     3070.85(10)
_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      173.0(10)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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      0.0310672
_diffrn_orient_matrix_UB_12      -0.013817
_diffrn_orient_matrix_UB_13      -0.0539147
_diffrn_orient_matrix_UB_21      0.0739395
_diffrn_orient_matrix_UB_22      -0.0003348
_diffrn_orient_matrix_UB_23      0.033865
_diffrn_orient_matrix_UB_31      -0.0127142
_diffrn_orient_matrix_UB_32      -0.0632764
_diffrn_orient_matrix_UB_33      0.0006372
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46433
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.734
_refine_diff_density_min         -2.025
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         14397
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0416
_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)+(0.0553P)²+3.6351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                12593
_reflns_number_total             14397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048987jsi20040727_111735_1.cif
_cod_data_source_block           for_complex_1.CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4312162
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 -0.055159(10) 0.232486(9) 0.191879(9) 0.02622(5) Uani 1 1 d . . .
P1 P -0.03888(8) 0.34583(6) 0.11670(6) 0.02749(19) Uani 1 1 d . . .
P2 P 0.08872(8) 0.29103(7) 0.29632(6) 0.0283(2) Uani 1 1 d . . .
P3 P -0.07619(8) 0.11029(6) 0.25474(6) 0.0286(2) Uani 1 1 d . . .
C1 C 0.0476(3) 0.0683(3) 0.2869(3) 0.0332(8) Uani 1 1 d . . .
C2 C 0.1373(3) 0.0451(3) 0.3044(3) 0.0339(8) Uani 1 1 d . . .
C3 C 0.2458(3) 0.0204(3) 0.3268(3) 0.0324(8) Uani 1 1 d . . .
C4 C 0.3166(4) 0.0709(3) 0.3932(3) 0.0386(9) Uani 1 1 d . . .
H4 H 0.2929 0.1197 0.4244 0.046 Uiso 1 1 calc R . .
C5 C 0.4221(4) 0.0483(3) 0.4128(3) 0.0476(11) Uani 1 1 d . . .
H5 H 0.4695 0.0824 0.4568 0.057 Uiso 1 1 calc R . .
C6 C 0.4572(4) -0.0242(3) 0.3675(3) 0.0508(12) Uani 1 1 d . . .
H6 H 0.5284 -0.0389 0.3809 0.061 Uiso 1 1 calc R . .
C7 C 0.3874(4) -0.0754(3) 0.3024(4) 0.0540(13) Uani 1 1 d . . .
H7 H 0.4115 -0.1247 0.2724 0.065 Uiso 1 1 calc R . .
C8 C 0.2818(4) -0.0535(3) 0.2818(3) 0.0447(10) Uani 1 1 d . . .
H8 H 0.2348 -0.0881 0.2379 0.054 Uiso 1 1 calc R . .
C9 C -0.1501(3) 0.0169(2) 0.1839(2) 0.0300(8) Uani 1 1 d . . .
C10 C -0.0996(3) -0.0358(3) 0.1262(3) 0.0358(9) Uani 1 1 d . . .
H10 H -0.0261 -0.0252 0.1247 0.043 Uiso 1 1 calc R . .
C11 C -0.1581(4) -0.1044(3) 0.0708(3) 0.0414(10) Uani 1 1 d . . .
H11 H -0.1242 -0.1387 0.0312 0.05 Uiso 1 1 calc R . .
C12 C -0.2665(4) -0.1221(3) 0.0739(3) 0.0459(11) Uani 1 1 d . . .
H12 H -0.3051 -0.1688 0.0372 0.055 Uiso 1 1 calc R . .
C13 C -0.3174(4) -0.0706(3) 0.1313(3) 0.0466(11) Uani 1 1 d . . .
H13 H -0.3905 -0.0826 0.1334 0.056 Uiso 1 1 calc R . .
C14 C -0.2600(3) -0.0006(3) 0.1864(3) 0.0379(9) Uani 1 1 d . . .
H14 H -0.2948 0.0345 0.2248 0.046 Uiso 1 1 calc R . .
C15 C -0.1464(3) 0.1226(3) 0.3458(3) 0.0350(9) Uani 1 1 d . . .
C16 C -0.1452(4) 0.0579(3) 0.3949(3) 0.0460(11) Uani 1 1 d . . .
H16 H -0.1015 0.012 0.385 0.055 Uiso 1 1 calc R . .
C17 C -0.2090(5) 0.0610(4) 0.4589(3) 0.0575(14) Uani 1 1 d . . .
H17 H -0.2099 0.0162 0.4904 0.069 Uiso 1 1 calc R . .
C18 C -0.2706(4) 0.1303(4) 0.4753(3) 0.0594(15) Uani 1 1 d . . .
H18 H -0.3125 0.1327 0.5186 0.071 Uiso 1 1 calc R . .
C19 C -0.2709(4) 0.1962(4) 0.4283(3) 0.0567(14) Uani 1 1 d . . .
H19 H -0.3131 0.2428 0.44 0.068 Uiso 1 1 calc R . .
C20 C -0.2088(4) 0.1937(3) 0.3633(3) 0.0443(10) Uani 1 1 d . . .
H20 H -0.2087 0.2386 0.3319 0.053 Uiso 1 1 calc R . .
C21 C 0.0842(3) 0.2615(3) 0.3959(3) 0.0346(8) Uani 1 1 d . . .
C22 C 0.0898(3) 0.2407(3) 0.4649(3) 0.0343(8) Uani 1 1 d . . .
C23 C 0.0970(4) 0.2147(3) 0.5473(3) 0.0349(9) Uani 1 1 d . . .
C24 C 0.0044(4) 0.1983(3) 0.5806(3) 0.0462(11) Uani 1 1 d . . .
H24 H -0.0635 0.2044 0.5503 0.055 Uiso 1 1 calc R . .
C25 C 0.0132(6) 0.1726(3) 0.6597(4) 0.0644(16) Uani 1 1 d . . .
H25 H -0.0492 0.1609 0.6822 0.077 Uiso 1 1 calc R . .
C26 C 0.1137(6) 0.1642(3) 0.7051(3) 0.0656(17) Uani 1 1 d . . .
H26 H 0.1191 0.148 0.7586 0.079 Uiso 1 1 calc R . .
C27 C 0.2049(6) 0.1796(3) 0.6717(3) 0.0608(16) Uani 1 1 d . . .
H27 H 0.2725 0.1732 0.7025 0.073 Uiso 1 1 calc R . .
C28 C 0.1990(4) 0.2046(3) 0.5924(3) 0.0440(10) Uani 1 1 d . . .
H28 H 0.2618 0.2145 0.5698 0.053 Uiso 1 1 calc R . .
C29 C 0.2199(3) 0.2554(3) 0.2748(3) 0.0317(8) Uani 1 1 d . . .
C30 C 0.3114(3) 0.2771(3) 0.3375(3) 0.0415(10) Uani 1 1 d . . .
H30 H 0.3057 0.3116 0.389 0.05 Uiso 1 1 calc R . .
C31 C 0.4103(4) 0.2470(3) 0.3223(3) 0.0497(12) Uani 1 1 d . . .
H31 H 0.4714 0.2614 0.3639 0.06 Uiso 1 1 calc R . .
C32 C 0.4189(4) 0.1960(4) 0.2462(4) 0.0531(13) Uani 1 1 d . . .
H32 H 0.486 0.1764 0.2365 0.064 Uiso 1 1 calc R . .
C33 C 0.3285(4) 0.1732(3) 0.1836(3) 0.0458(11) Uani 1 1 d . . .
H33 H 0.3348 0.1383 0.1324 0.055 Uiso 1 1 calc R . .
C34 C 0.2285(3) 0.2032(3) 0.1983(3) 0.0379(9) Uani 1 1 d . . .
H34 H 0.1674 0.1882 0.1569 0.045 Uiso 1 1 calc R . .
C35 C 0.1030(3) 0.4085(3) 0.3257(2) 0.0309(8) Uani 1 1 d . . .
C36 C 0.1898(3) 0.4576(3) 0.3094(3) 0.0381(9) Uani 1 1 d . . .
H36 H 0.242 0.4309 0.2805 0.046 Uiso 1 1 calc R . .
C37 C 0.1989(4) 0.5466(3) 0.3361(3) 0.0471(11) Uani 1 1 d . . .
H37 H 0.2573 0.5795 0.3252 0.056 Uiso 1 1 calc R . .
C38 C 0.1225(4) 0.5863(3) 0.3783(3) 0.0539(13) Uani 1 1 d . . .
H38 H 0.1295 0.6459 0.3963 0.065 Uiso 1 1 calc R . .
C39 C 0.0344(4) 0.5382(3) 0.3946(3) 0.0451(11) Uani 1 1 d . . .
H39 H -0.0176 0.5655 0.4231 0.054 Uiso 1 1 calc R . .
C40 C 0.0243(3) 0.4495(3) 0.3684(3) 0.0377(9) Uani 1 1 d . . .
H40 H -0.0346 0.417 0.3791 0.045 Uiso 1 1 calc R . .
C41 C 0.0953(3) 0.3677(3) 0.1029(2) 0.0331(8) Uani 1 1 d . . .
C42 C 0.1850(3) 0.3738(3) 0.0867(3) 0.0352(9) Uani 1 1 d . . .
C43 C 0.2929(3) 0.3802(3) 0.0666(3) 0.0398(10) Uani 1 1 d . . .
C44 C 0.3834(4) 0.3809(4) 0.1290(3) 0.0523(12) Uani 1 1 d . . .
H44 H 0.3746 0.3785 0.1849 0.063 Uiso 1 1 calc R . .
C45 C 0.4855(4) 0.3852(5) 0.1076(5) 0.079(2) Uani 1 1 d . . .
H45 H 0.5461 0.3868 0.1493 0.094 Uiso 1 1 calc R . .
C46 C 0.4984(6) 0.3870(7) 0.0259(6) 0.113(3) Uani 1 1 d . . .
H46 H 0.5678 0.3885 0.0117 0.135 Uiso 1 1 calc R . .
C47 C 0.4095(6) 0.3867(7) -0.0365(5) 0.113(3) Uani 1 1 d . . .
H47 H 0.4194 0.389 -0.0922 0.136 Uiso 1 1 calc R . .
C48 C 0.3062(5) 0.3830(5) -0.0162(4) 0.0718(18) Uani 1 1 d . . .
H48 H 0.2461 0.3824 -0.0581 0.086 Uiso 1 1 calc R . .
C49 C -0.0863(3) 0.4461(3) 0.1648(2) 0.0296(8) Uani 1 1 d . . .
C50 C -0.1811(3) 0.4415(3) 0.2003(3) 0.0337(8) Uani 1 1 d . . .
H50 H -0.2151 0.3879 0.2016 0.04 Uiso 1 1 calc R . .
C51 C -0.2243(4) 0.5168(3) 0.2335(3) 0.0414(10) Uani 1 1 d . . .
H51 H -0.2887 0.5141 0.2558 0.05 Uiso 1 1 calc R . .
C52 C -0.1720(4) 0.5959(3) 0.2336(3) 0.0454(11) Uani 1 1 d . . .
H52 H -0.2004 0.6466 0.257 0.054 Uiso 1 1 calc R . .
C53 C -0.0782(4) 0.6004(3) 0.1991(3) 0.0477(11) Uani 1 1 d . . .
H53 H -0.0439 0.6542 0.1992 0.057 Uiso 1 1 calc R . .
C54 C -0.0340(3) 0.5262(3) 0.1644(3) 0.0383(9) Uani 1 1 d . . .
H54 H 0.0295 0.5297 0.1412 0.046 Uiso 1 1 calc R . .
C55 C -0.1080(3) 0.3287(3) 0.0064(3) 0.0333(8) Uani 1 1 d . . .
C56 C -0.2003(4) 0.3702(4) -0.0175(3) 0.0650(17) Uani 1 1 d . . .
H56 H -0.2281 0.4084 0.0229 0.078 Uiso 1 1 calc R . .
C57 C -0.2514(5) 0.3552(5) -0.1010(4) 0.076(2) Uani 1 1 d . . .
H57 H -0.3125 0.3846 -0.1167 0.091 Uiso 1 1 calc R . .
C58 C -0.2132(4) 0.2972(4) -0.1613(3) 0.0591(14) Uani 1 1 d . . .
H58 H -0.2498 0.2853 -0.217 0.071 Uiso 1 1 calc R . .
C59 C -0.1209(4) 0.2577(3) -0.1385(3) 0.0462(11) Uani 1 1 d . . .
H59 H -0.0938 0.2191 -0.179 0.055 Uiso 1 1 calc R . .
C60 C -0.0670(4) 0.2742(3) -0.0555(3) 0.0426(10) Uani 1 1 d . . .
H60 H -0.0025 0.2484 -0.0413 0.051 Uiso 1 1 calc R . .
C61 C -0.1813(3) 0.1759(3) 0.0968(2) 0.0299(8) Uani 1 1 d . . .
C62 C -0.2889(3) 0.1860(3) 0.0984(3) 0.0396(9) Uani 1 1 d . . .
C63 C -0.3700(4) 0.1404(3) 0.0368(3) 0.0487(12) Uani 1 1 d . . .
C64 C -0.3426(4) 0.0831(3) -0.0287(3) 0.0513(12) Uani 1 1 d . . .
C65 C -0.2341(4) 0.0720(3) -0.0329(3) 0.0425(10) Uani 1 1 d . . .
C66 C -0.1569(3) 0.1185(3) 0.0293(3) 0.0352(9) Uani 1 1 d . . .
F1 F -0.3216(2) 0.24012(19) 0.16351(19) 0.0510(7) Uani 1 1 d . . .
F2 F -0.4754(2) 0.1516(2) 0.0415(2) 0.0729(10) Uani 1 1 d . . .
F3 F -0.4188(3) 0.0366(2) -0.0885(2) 0.0782(11) Uani 1 1 d . . .
F4 F -0.2052(3) 0.0147(2) -0.09539(18) 0.0592(8) Uani 1 1 d . . .
F5 F -0.05213(19) 0.10335(17) 0.02328(15) 0.0413(6) Uani 1 1 d . . .
C67 C 0.4932(4) 0.3358(3) 0.7015(3) 0.0476(11) Uani 1 1 d . . .
F6 F 0.5542(3) 0.4053(2) 0.7412(2) 0.0823(11) Uani 1 1 d . . .
F7 F 0.4970(3) 0.2801(3) 0.7567(2) 0.0814(11) Uani 1 1 d . . .
F8 F 0.3917(2) 0.3580(2) 0.6885(2) 0.0681(9) Uani 1 1 d . . .
S1 S 0.53796(9) 0.28836(8) 0.60310(7) 0.0426(2) Uani 1 1 d . . .
O1 O 0.6469(3) 0.2681(2) 0.6317(2) 0.0522(8) Uani 1 1 d . . .
O2 O 0.5302(4) 0.3574(3) 0.5546(3) 0.0706(11) Uani 1 1 d . . .
O3 O 0.4624(3) 0.2152(3) 0.5716(3) 0.0652(10) Uani 1 1 d . . .
C90A C -0.3630(5) 0.4846(4) 0.4491(3) 0.0657(15) Uani 0.358(16) 1 d PD A 1
H90A H -0.4292 0.5122 0.4325 0.079 Uiso 0.358(16) 1 calc PR A 1
H90B H -0.3676 0.4633 0.5018 0.079 Uiso 0.358(16) 1 calc PR A 1
Cl1A Cl -0.2491(9) 0.5572(5) 0.4608(6) 0.0418(17) Uani 0.358(16) 1 d P A 1
Cl2A Cl -0.3417(9) 0.3977(4) 0.3664(6) 0.084(3) Uani 0.358(16) 1 d PD A 1
C90B C -0.3630(5) 0.4846(4) 0.4491(3) 0.0657(15) Uani 0.642(16) 1 d PD A 2
H90C H -0.3596 0.4526 0.4961 0.079 Uiso 0.642(16) 1 calc PR A 2
H90D H -0.4204 0.524 0.4544 0.079 Uiso 0.642(16) 1 calc PR A 2
Cl1B Cl -0.2435(7) 0.5450(6) 0.4609(5) 0.099(3) Uani 0.642(16) 1 d P A 2
Cl2B Cl -0.3991(11) 0.4133(6) 0.3574(4) 0.162(4) Uani 0.642(16) 1 d PD A 2
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'
O O 0.0106 0.006 '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'
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
C61 Pt1 P2 177.90(11) . . ?
C61 Pt1 P1 88.75(11) . . ?
P2 Pt1 P1 92.21(4) . . ?
C61 Pt1 P3 86.68(11) . . ?
P2 Pt1 P3 92.26(4) . . ?
P1 Pt1 P3 174.54(3) . . ?
C41 P1 C49 107.05(19) . . ?
C41 P1 C55 100.89(19) . . ?
C49 P1 C55 104.33(18) . . ?
C41 P1 Pt1 112.21(13) . . ?
C49 P1 Pt1 114.23(13) . . ?
C55 P1 Pt1 116.82(14) . . ?
C21 P2 C29 101.62(19) . . ?
C21 P2 C35 100.38(19) . . ?
C29 P2 C35 107.29(19) . . ?
C21 P2 Pt1 114.54(14) . . ?
C29 P2 Pt1 113.92(13) . . ?
C35 P2 Pt1 117.18(13) . . ?
C1 P3 C15 106.39(19) . . ?
C1 P3 C9 101.72(18) . . ?
C15 P3 C9 103.39(18) . . ?
C1 P3 Pt1 112.38(14) . . ?
C15 P3 Pt1 116.66(14) . . ?
C9 P3 Pt1 114.79(12) . . ?
C2 C1 P3 173.3(4) . . ?
C1 C2 C3 178.0(5) . . ?
C4 C3 C8 119.4(4) . . ?
C4 C3 C2 120.2(4) . . ?
C8 C3 C2 120.5(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 120.1(5) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 119.9(4) . . ?
C7 C8 H8 120 . . ?
C3 C8 H8 120 . . ?
C10 C9 C14 119.3(4) . . ?
C10 C9 P3 121.1(3) . . ?
C14 C9 P3 119.6(3) . . ?
C9 C10 C11 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120 . . ?
C11 C12 H12 120 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 119.9(4) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
C16 C15 C20 119.5(4) . . ?
C16 C15 P3 119.5(3) . . ?
C20 C15 P3 120.8(3) . . ?
C15 C16 C17 120.5(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.7(5) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 119.0(5) . . ?
C19 C20 H20 120.5 . . ?
C15 C20 H20 120.5 . . ?
C22 C21 P2 174.8(4) . . ?
C21 C22 C23 179.3(5) . . ?
C24 C23 C28 120.2(4) . . ?
C24 C23 C22 120.5(4) . . ?
C28 C23 C22 119.3(4) . . ?
C23 C24 C25 119.6(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 121.2(5) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C23 118.7(5) . . ?
C27 C28 H28 120.6 . . ?
C23 C28 H28 120.6 . . ?
C34 C29 C30 120.0(4) . . ?
C34 C29 P2 120.3(3) . . ?
C30 C29 P2 119.6(3) . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C34 119.3(5) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C29 C34 C33 120.0(4) . . ?
C29 C34 H34 120 . . ?
C33 C34 H34 120 . . ?
C36 C35 C40 119.5(4) . . ?
C36 C35 P2 122.3(3) . . ?
C40 C35 P2 118.1(3) . . ?
C35 C36 C37 119.9(4) . . ?
C35 C36 H36 120 . . ?
C37 C36 H36 120 . . ?
C38 C37 C36 120.4(5) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.5(5) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 119.7(4) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C35 119.9(4) . . ?
C39 C40 H40 120 . . ?
C35 C40 H40 120 . . ?
C42 C41 P1 172.3(4) . . ?
C41 C42 C43 179.4(5) . . ?
C48 C43 C44 120.0(4) . . ?
C48 C43 C42 119.1(4) . . ?
C44 C43 C42 120.9(4) . . ?
C45 C44 C43 119.7(5) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 120.2(6) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 120.7(6) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C48 C47 C46 120.0(7) . . ?
C48 C47 H47 120 . . ?
C46 C47 H47 120 . . ?
C43 C48 C47 119.4(6) . . ?
C43 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C54 C49 C50 120.1(4) . . ?
C54 C49 P1 122.3(3) . . ?
C50 C49 P1 117.5(3) . . ?
C51 C50 C49 119.7(4) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 C50 119.9(4) . . ?
C52 C51 H51 120 . . ?
C50 C51 H51 120 . . ?
C53 C52 C51 120.3(4) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C54 121.1(4) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C53 C54 C49 118.9(4) . . ?
C53 C54 H54 120.6 . . ?
C49 C54 H54 120.6 . . ?
C60 C55 C56 118.4(4) . . ?
C60 C55 P1 119.9(3) . . ?
C56 C55 P1 121.7(3) . . ?
C57 C56 C55 120.4(5) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C58 C57 C56 120.7(5) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C59 C58 C57 119.1(5) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C58 C59 C60 120.7(4) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C55 C60 C59 120.6(4) . . ?
C55 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 C66 116.0(4) . . ?
C62 C61 Pt1 125.2(3) . . ?
C66 C61 Pt1 118.6(3) . . ?
C61 C62 F1 120.5(4) . . ?
C61 C62 C63 122.6(4) . . ?
F1 C62 C63 116.9(4) . . ?
F2 C63 C64 119.7(4) . . ?
F2 C63 C62 120.6(4) . . ?
C64 C63 C62 119.7(4) . . ?
F3 C64 C63 121.4(5) . . ?
F3 C64 C65 119.3(5) . . ?
C63 C64 C65 119.2(4) . . ?
F4 C65 C66 120.6(4) . . ?
F4 C65 C64 120.3(4) . . ?
C66 C65 C64 119.0(4) . . ?
F5 C66 C65 116.5(4) . . ?
F5 C66 C61 120.0(3) . . ?
C65 C66 C61 123.4(4) . . ?
F6 C67 F8 107.6(4) . . ?
F6 C67 F7 106.3(4) . . ?
F8 C67 F7 106.5(4) . . ?
F6 C67 S1 112.6(4) . . ?
F8 C67 S1 112.0(3) . . ?
F7 C67 S1 111.5(3) . . ?
O3 S1 O2 115.8(3) . . ?
O3 S1 O1 115.2(2) . . ?
O2 S1 O1 114.5(2) . . ?
O3 S1 C67 103.2(2) . . ?
O2 S1 C67 102.8(2) . . ?
O1 S1 C67 102.7(2) . . ?
Cl1A C90A Cl2A 104.6(5) . . ?
Cl1A C90A H90A 110.8 . . ?
Cl2A C90A H90A 110.8 . . ?
Cl1A C90A H90B 110.8 . . ?
Cl2A C90A H90B 110.8 . . ?
H90A C90A H90B 108.9 . . ?
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 C61 2.084(4) . ?
Pt1 P2 2.3161(10) . ?
Pt1 P1 2.3234(10) . ?
Pt1 P3 2.3288(10) . ?
P1 C41 1.750(4) . ?
P1 C49 1.801(4) . ?
P1 C55 1.829(4) . ?
P2 C21 1.747(4) . ?
P2 C29 1.816(4) . ?
P2 C35 1.821(4) . ?
P3 C1 1.744(4) . ?
P3 C15 1.808(4) . ?
P3 C9 1.826(4) . ?
C1 C2 1.199(6) . ?
C2 C3 1.433(5) . ?
C3 C4 1.394(6) . ?
C3 C8 1.395(6) . ?
C4 C5 1.381(6) . ?
C4 H4 0.93 . ?
C5 C6 1.374(7) . ?
C5 H5 0.93 . ?
C6 C7 1.379(7) . ?
C6 H6 0.93 . ?
C7 C8 1.381(6) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C9 C10 1.385(5) . ?
C9 C14 1.396(6) . ?
C10 C11 1.386(6) . ?
C10 H10 0.93 . ?
C11 C12 1.379(7) . ?
C11 H11 0.93 . ?
C12 C13 1.375(7) . ?
C12 H12 0.93 . ?
C13 C14 1.393(6) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?
C15 C16 1.381(6) . ?
C15 C20 1.402(6) . ?
C16 C17 1.390(6) . ?
C16 H16 0.93 . ?
C17 C18 1.371(8) . ?
C17 H17 0.93 . ?
C18 C19 1.376(8) . ?
C18 H18 0.93 . ?
C19 C20 1.390(7) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C21 C22 1.201(6) . ?
C22 C23 1.442(5) . ?
C23 C24 1.377(6) . ?
C23 C28 1.396(6) . ?
C24 C25 1.388(7) . ?
C24 H24 0.93 . ?
C25 C26 1.377(9) . ?
C25 H25 0.93 . ?
C26 C27 1.360(9) . ?
C26 H26 0.93 . ?
C27 C28 1.388(7) . ?
C27 H27 0.93 . ?
C28 H28 0.93 . ?
C29 C34 1.387(6) . ?
C29 C30 1.397(6) . ?
C30 C31 1.381(6) . ?
C30 H30 0.93 . ?
C31 C32 1.374(7) . ?
C31 H31 0.93 . ?
C32 C33 1.388(7) . ?
C32 H32 0.93 . ?
C33 C34 1.392(6) . ?
C33 H33 0.93 . ?
C34 H34 0.93 . ?
C35 C36 1.385(6) . ?
C35 C40 1.402(5) . ?
C36 C37 1.388(6) . ?
C36 H36 0.93 . ?
C37 C38 1.367(7) . ?
C37 H37 0.93 . ?
C38 C39 1.389(7) . ?
C38 H38 0.93 . ?
C39 C40 1.381(6) . ?
C39 H39 0.93 . ?
C40 H40 0.93 . ?
C41 C42 1.191(6) . ?
C42 C43 1.435(6) . ?
C43 C48 1.377(7) . ?
C43 C44 1.395(6) . ?
C44 C45 1.371(7) . ?
C44 H44 0.93 . ?
C45 C46 1.355(10) . ?
C45 H45 0.93 . ?
C46 C47 1.379(11) . ?
C46 H46 0.93 . ?
C47 C48 1.378(8) . ?
C47 H47 0.93 . ?
C48 H48 0.93 . ?
C49 C54 1.393(6) . ?
C49 C50 1.394(5) . ?
C50 C51 1.381(6) . ?
C50 H50 0.93 . ?
C51 C52 1.377(7) . ?
C51 H51 0.93 . ?
C52 C53 1.373(7) . ?
C52 H52 0.93 . ?
C53 C54 1.380(6) . ?
C53 H53 0.93 . ?
C54 H54 0.93 . ?
C55 C60 1.380(6) . ?
C55 C56 1.380(6) . ?
C56 C57 1.379(7) . ?
C56 H56 0.93 . ?
C57 C58 1.375(8) . ?
C57 H57 0.93 . ?
C58 C59 1.361(7) . ?
C58 H58 0.93 . ?
C59 C60 1.383(6) . ?
C59 H59 0.93 . ?
C60 H60 0.93 . ?
C61 C62 1.362(5) . ?
C61 C66 1.377(6) . ?
C62 F1 1.363(5) . ?
C62 C63 1.391(6) . ?
C63 F2 1.346(5) . ?
C63 C64 1.366(7) . ?
C64 F3 1.345(5) . ?
C64 C65 1.382(7) . ?
C65 F4 1.342(5) . ?
C65 C66 1.373(6) . ?
C66 F5 1.353(5) . ?
C67 F6 1.318(6) . ?
C67 F8 1.323(5) . ?
C67 F7 1.340(6) . ?
C67 S1 1.818(5) . ?
S1 O3 1.430(4) . ?
S1 O2 1.432(4) . ?
S1 O1 1.434(3) . ?
C90A Cl1A 1.751(10) . ?
C90A Cl2A 1.806(7) . ?
C90A H90A 0.97 . ?
C90A H90B 0.97 . ?
