#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008653.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_7008653
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
'(C80 H64 Cu F3 O2 P4 Pt2 S3)+ (F6 P)- 0.5(C H2 Cl2)'
_chemical_formula_sum            'C80.5 H65 Cl Cu F9 O2 P5 Pt2 S3'
_chemical_formula_weight         1975.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6729(12)
_cell_length_b                   14.5027(8)
_cell_length_c                   24.5012(13)
_cell_measurement_reflns_used    22148
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.61
_cell_measurement_theta_min      2.28
_cell_volume                     8056.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56683
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.002
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 33367 reflections (SADABS); Rint 0.108 before
correction and 0.039 after.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3880
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.033
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         15818
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0434
_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)+(0.0518P)²+21.5831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                12903
_reflns_number_total             15818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505648a.txt
_cod_data_source_block           03078
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C80.50 H65 Cl Cu F9 O2 P5 Pt2 S3'
_cod_database_code               7008653
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.460298(8) 0.594129(15) 0.223226(9) 0.02108(7) Uani 1 1 d . . .
Pt2 Pt 0.539716(8) 0.405883(15) 0.223212(9) 0.02105(7) Uani 1 1 d . . .
P1 P 0.51474(6) 0.25523(10) 0.23331(7) 0.0249(3) Uani 1 1 d . B .
P2 P 0.63338(6) 0.40809(10) 0.25756(7) 0.0242(3) Uani 1 1 d . B .
P3 P 0.48519(6) 0.74487(10) 0.23335(7) 0.0250(3) Uani 1 1 d . B .
P4 P 0.36664(6) 0.59200(10) 0.25758(7) 0.0242(3) Uani 1 1 d . B .
S1 S 0.55417(7) 0.55587(11) 0.19177(8) 0.0379(4) Uani 1 1 d . B .
S2 S 0.44588(7) 0.44405(11) 0.19172(8) 0.0375(4) Uani 1 1 d . B .
C5' C 0.6167(3) 0.6230(5) 0.0000(3) 0.0343(15) Uani 1 1 d . . .
C3' C 0.5085(3) 0.6257(5) 0.0008(3) 0.0425(17) Uani 1 1 d . . .
H3' H 0.5095 0.6522 -0.0337 0.051 Uiso 1 1 calc R A 1
F1' F 0.3561(2) 0.5887(3) 0.0000(2) 0.0657(14) Uani 1 1 d . . .
Cu1' Cu 0.50338(6) 0.53224(13) 0.12369(6) 0.0269(3) Uani 0.50 1 d P B 1
O1' O 0.5655(4) 0.5623(7) 0.0742(4) 0.038(2) Uani 0.50 1 d P B 1
O2' O 0.4432(4) 0.5679(7) 0.0716(4) 0.035(2) Uani 0.50 1 d P B 1
C4' C 0.5615(6) 0.6007(10) 0.0288(6) 0.035(3) Uani 0.50 1 d P B 1
C2' C 0.4555(6) 0.6089(9) 0.0271(5) 0.034(3) Uani 0.50 1 d P B 1
C1' C 0.3997(16) 0.655(4) -0.0001(16) 0.057(14) Uani 0.50 1 d PU B 1
F2' F 0.3803(6) 0.7223(9) 0.0253(7) 0.092(5) Uani 0.50 1 d P B 1
F3' F 0.4074(5) 0.6712(10) -0.0512(5) 0.085(4) Uani 0.50 1 d P B 1
S3' S 0.6804(2) 0.6268(4) 0.0389(2) 0.0478(11) Uani 0.50 1 d P B 1
C6' C 0.6271(6) 0.6389(10) -0.0533(6) 0.042(3) Uani 0.50 1 d P B 1
H6' H 0.5972 0.6435 -0.0792 0.050 Uiso 0.50 1 calc PR B 1
C7' C 0.6877(9) 0.6479(16) -0.0662(10) 0.063(7) Uani 0.50 1 d P B 1
H7' H 0.7031 0.6547 -0.1011 0.076 Uiso 0.50 1 calc PR B 1
C8' C 0.7211(8) 0.6450(14) -0.0177(9) 0.051(5) Uani 0.50 1 d P B 1
H8' H 0.7619 0.6524 -0.0169 0.062 Uiso 0.50 1 calc PR B 1
Cu1" Cu 0.49665(6) 0.46787(13) 0.12363(6) 0.0268(3) Uani 0.50 1 d P B 2
O1" O 0.4342(4) 0.4373(7) 0.0748(4) 0.036(2) Uani 0.50 1 d P B 2
O2" O 0.5568(4) 0.4314(6) 0.0721(4) 0.035(2) Uani 0.50 1 d P B 2
C4" C 0.4383(6) 0.4003(10) 0.0284(6) 0.037(3) Uani 0.50 1 d P . 2
C2" C 0.5446(6) 0.3923(10) 0.0269(6) 0.037(3) Uani 0.50 1 d P . 2
C1" C 0.6002(14) 0.357(3) -0.0001(14) 0.034(10) Uani 0.50 1 d PU . 2
F2" F 0.5925(5) 0.3291(10) -0.0512(5) 0.088(4) Uani 0.50 1 d P C 2
F3" F 0.6198(6) 0.2784(8) 0.0254(6) 0.091(4) Uani 0.50 1 d P D 2
S3" S 0.6804(2) 0.6270(4) -0.0390(2) 0.0473(11) Uani 0.50 1 d P B 2
C6" C 0.6273(6) 0.6381(10) 0.0532(6) 0.041(3) Uani 0.50 1 d P B 2
H6" H 0.5978 0.6410 0.0794 0.049 Uiso 0.50 1 calc PR B 2
C7" C 0.6876(9) 0.6489(15) 0.0652(9) 0.056(6) Uani 0.50 1 d P B 2
H7" H 0.7033 0.6567 0.1000 0.067 Uiso 0.50 1 calc PR B 2
C8" C 0.7211(8) 0.6461(13) 0.0161(9) 0.049(5) Uani 0.50 1 d P B 2
H8" H 0.7617 0.6542 0.0151 0.059 Uiso 0.50 1 calc PR B 2
C9 C 0.56943(5) 0.17903(6) 0.20329(6) 0.0259(13) Uani 1 1 d G . .
C10 C 0.59996(5) 0.21095(7) 0.15789(5) 0.0313(14) Uani 1 1 d G B .
H10 H 0.5926 0.2698 0.1445 0.038 Uiso 1 1 calc R . .
C11 C 0.64146(5) 0.15490(8) 0.13259(6) 0.0426(17) Uani 1 1 d G B .
H11 H 0.6619 0.1763 0.1022 0.051 Uiso 1 1 calc R . .
C12 C 0.65244(6) 0.06692(7) 0.15268(7) 0.0476(19) Uani 1 1 d G B .
H12 H 0.6802 0.0294 0.1357 0.057 Uiso 1 1 calc R . .
C13 C 0.62192(6) 0.03500(6) 0.19808(7) 0.0477(19) Uani 1 1 d G B .
H13 H 0.6293 -0.0239 0.2115 0.057 Uiso 1 1 calc R . .
C14 C 0.58041(5) 0.09105(6) 0.22339(6) 0.0374(16) Uani 1 1 d G B .
H14 H 0.5600 0.0697 0.2538 0.045 Uiso 1 1 calc R . .
C15 C 0.44838(4) 0.22536(6) 0.19570(5) 0.0299(14) Uani 1 1 d G B .
C16 C 0.39430(4) 0.24991(6) 0.21808(6) 0.0375(16) Uani 1 1 d G B .
H16 H 0.3928 0.2781 0.2521 0.045 Uiso 1 1 calc R . .
C17 C 0.34249(4) 0.23237(7) 0.18954(6) 0.048(2) Uani 1 1 d G B .
H17 H 0.3063 0.2488 0.2045 0.058 Uiso 1 1 calc R . .
C18 C 0.34476(5) 0.19028(8) 0.13862(7) 0.061(2) Uani 1 1 d G B .
H18 H 0.3101 0.1785 0.1195 0.073 Uiso 1 1 calc R . .
C19 C 0.39883(6) 0.16572(8) 0.11624(6) 0.069(3) Uani 1 1 d G B .
H19 H 0.4004 0.1376 0.0822 0.083 Uiso 1 1 calc R . .
C20 C 0.45065(5) 0.18326(7) 0.14478(6) 0.0435(18) Uani 1 1 d G B .
H20 H 0.4868 0.1668 0.1298 0.052 Uiso 1 1 calc R . .
C21 C 0.49889(4) 0.21285(6) 0.30073(5) 0.0317(15) Uani 1 1 d G B .
C22 C 0.46891(5) 0.13016(6) 0.30804(6) 0.0377(16) Uani 1 1 d G B .
H22 H 0.4564 0.0965 0.2779 0.045 Uiso 1 1 calc R . .
C23 C 0.45768(6) 0.09783(7) 0.36041(7) 0.051(2) Uani 1 1 d G B .
H23 H 0.4376 0.0425 0.3653 0.061 Uiso 1 1 calc R . .
C24 C 0.47643(6) 0.14817(8) 0.40548(6) 0.058(2) Uani 1 1 d G B .
H24 H 0.4689 0.1265 0.4405 0.069 Uiso 1 1 calc R . .
C25 C 0.50640(5) 0.23086(8) 0.39817(5) 0.052(2) Uani 1 1 d G B .
H25 H 0.5189 0.2645 0.4283 0.063 Uiso 1 1 calc R . .
C26 C 0.51763(5) 0.26319(7) 0.34580(5) 0.0398(17) Uani 1 1 d G B .
H26 H 0.5377 0.3185 0.3409 0.048 Uiso 1 1 calc R . .
C27 C 0.65811(4) 0.31768(7) 0.30409(5) 0.0275(14) Uani 1 1 d G B .
C28 C 0.67486(4) 0.23295(7) 0.28258(6) 0.0327(15) Uani 1 1 d G B .
H28 H 0.6768 0.2249 0.2450 0.039 Uiso 1 1 calc R . .
C29 C 0.68872(5) 0.16028(8) 0.31729(6) 0.0428(17) Uani 1 1 d G B .
H29 H 0.6999 0.1036 0.3029 0.051 Uiso 1 1 calc R . .
C30 C 0.68584(5) 0.17234(8) 0.37350(6) 0.054(2) Uani 1 1 d G B .
H30 H 0.6951 0.1237 0.3967 0.065 Uiso 1 1 calc R . .
C31 C 0.66910(5) 0.25707(9) 0.39501(6) 0.051(2) Uani 1 1 d G B .
H31 H 0.6672 0.2651 0.4326 0.061 Uiso 1 1 calc R . .
C32 C 0.65524(5) 0.32974(8) 0.36031(5) 0.0403(16) Uani 1 1 d G B .
H32 H 0.6440 0.3864 0.3747 0.048 Uiso 1 1 calc R . .
C33 C 0.64166(3) 0.51279(7) 0.29745(5) 0.0251(13) Uani 1 1 d G B .
C34 C 0.59816(4) 0.53257(7) 0.33564(4) 0.0359(15) Uani 1 1 d G B .
H34 H 0.5652 0.4948 0.3385 0.043 Uiso 1 1 calc R . .
C35 C 0.60396(4) 0.60886(8) 0.36956(5) 0.0428(18) Uani 1 1 d G B .
H35 H 0.5749 0.6221 0.3951 0.051 Uiso 1 1 calc R . .
C36 C 0.65326(5) 0.66536(8) 0.36530(6) 0.0425(17) Uani 1 1 d G B .
H36 H 0.6571 0.7164 0.3880 0.051 Uiso 1 1 calc R . .
C37 C 0.69677(4) 0.64558(8) 0.32712(6) 0.0445(18) Uani 1 1 d G B .
H37 H 0.7298 0.6834 0.3243 0.053 Uiso 1 1 calc R . .
C38 C 0.69097(4) 0.56929(7) 0.29319(6) 0.0344(15) Uani 1 1 d G B .
H38 H 0.7201 0.5561 0.2676 0.041 Uiso 1 1 calc R . .
C39 C 0.69228(4) 0.40989(7) 0.20741(5) 0.0248(13) Uani 1 1 d G B .
C40 C 0.67996(4) 0.42574(8) 0.15262(5) 0.0306(14) Uani 1 1 d G B .
H40 H 0.6413 0.4359 0.1414 0.037 Uiso 1 1 calc R . .
C41 C 0.72541(5) 0.42639(9) 0.11459(6) 0.0374(16) Uani 1 1 d G B .
H41 H 0.7172 0.4370 0.0779 0.045 Uiso 1 1 calc R . .
C42 C 0.78319(4) 0.41120(10) 0.13135(7) 0.0397(17) Uani 1 1 d G B .
H42 H 0.8136 0.4116 0.1059 0.048 Uiso 1 1 calc R . .
C43 C 0.79551(4) 0.39535(9) 0.18614(7) 0.0354(16) Uani 1 1 d G B .
H43 H 0.8342 0.3852 0.1973 0.042 Uiso 1 1 calc R . .
C44 C 0.75006(4) 0.39470(8) 0.22417(6) 0.0302(14) Uani 1 1 d G B .
H44 H 0.7583 0.3841 0.2608 0.036 Uiso 1 1 calc R . .
C45 C 0.43065(5) 0.82071(6) 0.20314(6) 0.0284(14) Uani 1 1 d G B .
C46 C 0.40011(5) 0.78901(7) 0.15764(5) 0.0326(15) Uani 1 1 d G B .
H46 H 0.4075 0.7303 0.1441 0.039 Uiso 1 1 calc R . .
C47 C 0.35851(5) 0.84512(8) 0.13244(6) 0.0414(17) Uani 1 1 d G B .
H47 H 0.3381 0.8239 0.1020 0.050 Uiso 1 1 calc R . .
C48 C 0.34744(6) 0.93292(7) 0.15274(7) 0.0455(19) Uani 1 1 d G B .
H48 H 0.3196 0.9705 0.1359 0.055 Uiso 1 1 calc R . .
C49 C 0.37798(6) 0.96462(6) 0.19824(7) 0.0448(18) Uani 1 1 d G B .
H49 H 0.3706 1.0234 0.2118 0.054 Uiso 1 1 calc R . .
C50 C 0.41958(5) 0.90852(6) 0.22344(6) 0.0383(16) Uani 1 1 d G B .
H50 H 0.4400 0.9297 0.2539 0.046 Uiso 1 1 calc R . .
C51 C 0.55159(4) 0.77514(6) 0.19562(5) 0.0292(14) Uani 1 1 d G B .
C52 C 0.54928(5) 0.81690(7) 0.14460(6) 0.0447(18) Uani 1 1 d G B .
H52 H 0.5131 0.8332 0.1296 0.054 Uiso 1 1 calc R . .
C53 C 0.60106(6) 0.83426(8) 0.11607(6) 0.070(3) Uani 1 1 d G B .
H53 H 0.5995 0.8622 0.0819 0.084 Uiso 1 1 calc R . .
C54 C 0.65516(5) 0.80985(8) 0.13855(7) 0.064(3) Uani 1 1 d G B .
H54 H 0.6898 0.8215 0.1195 0.077 Uiso 1 1 calc R . .
C55 C 0.65748(4) 0.76809(7) 0.18957(6) 0.049(2) Uani 1 1 d G B .
H55 H 0.6937 0.7518 0.2046 0.058 Uiso 1 1 calc R . .
C56 C 0.60569(4) 0.75073(6) 0.21811(6) 0.0390(17) Uani 1 1 d G B .
H56 H 0.6072 0.7228 0.2522 0.047 Uiso 1 1 calc R . .
C57 C 0.50115(4) 0.78715(6) 0.30066(5) 0.0306(14) Uani 1 1 d G B .
C58 C 0.48231(5) 0.73690(7) 0.34570(5) 0.0400(17) Uani 1 1 d G B .
H58 H 0.4622 0.6816 0.3408 0.048 Uiso 1 1 calc R . .
C59 C 0.49348(5) 0.76930(8) 0.39809(5) 0.053(2) Uani 1 1 d G B .
H59 H 0.4809 0.7357 0.4282 0.064 Uiso 1 1 calc R . .
C60 C 0.52349(6) 0.85196(8) 0.40544(6) 0.058(2) Uani 1 1 d G B .
H60 H 0.5310 0.8736 0.4405 0.070 Uiso 1 1 calc R . .
C61 C 0.54233(6) 0.90221(7) 0.36040(7) 0.051(2) Uani 1 1 d G B .
H61 H 0.5624 0.9575 0.3653 0.062 Uiso 1 1 calc R . .
C62 C 0.53116(5) 0.86981(6) 0.30801(6) 0.0377(16) Uani 1 1 d G B .
H62 H 0.5438 0.9034 0.2779 0.045 Uiso 1 1 calc R . .
C63 C 0.30771(4) 0.59005(7) 0.20736(5) 0.0250(13) Uani 1 1 d G B .
C64 C 0.24997(4) 0.60518(8) 0.22414(6) 0.0297(14) Uani 1 1 d G B .
H64 H 0.2418 0.6157 0.2608 0.036 Uiso 1 1 calc R . .
C65 C 0.20444(4) 0.60459(9) 0.18611(7) 0.0367(16) Uani 1 1 d G B .
H65 H 0.1658 0.6147 0.1973 0.044 Uiso 1 1 calc R . .
C66 C 0.21664(4) 0.58888(10) 0.13131(7) 0.0385(16) Uani 1 1 d G B .
H66 H 0.1862 0.5885 0.1059 0.046 Uiso 1 1 calc R . .
C67 C 0.27439(5) 0.57376(9) 0.11453(6) 0.0358(15) Uani 1 1 d G B .
H67 H 0.2826 0.5632 0.0779 0.043 Uiso 1 1 calc R . .
C68 C 0.31992(4) 0.57434(8) 0.15256(5) 0.0310(14) Uani 1 1 d G B .
H68 H 0.3586 0.5642 0.1413 0.037 Uiso 1 1 calc R . .
C69 C 0.34180(4) 0.68266(7) 0.30414(5) 0.0270(14) Uani 1 1 d G B .
C70 C 0.32517(4) 0.76749(7) 0.28265(6) 0.0319(15) Uani 1 1 d G B .
H70 H 0.3233 0.7756 0.2450 0.038 Uiso 1 1 calc R . .
C71 C 0.31140(5) 0.84014(8) 0.31737(6) 0.0425(17) Uani 1 1 d G B .
H71 H 0.3003 0.8969 0.3030 0.051 Uiso 1 1 calc R . .
C72 C 0.31426(5) 0.82797(8) 0.37359(6) 0.054(2) Uani 1 1 d G B .
H72 H 0.3050 0.8766 0.3968 0.064 Uiso 1 1 calc R . .
C73 C 0.33089(5) 0.74315(9) 0.39508(6) 0.051(2) Uani 1 1 d G B .
H73 H 0.3328 0.7350 0.4327 0.061 Uiso 1 1 calc R . .
C74 C 0.34466(5) 0.67050(8) 0.36035(5) 0.0422(17) Uani 1 1 d G B .
H74 H 0.3558 0.6137 0.3747 0.051 Uiso 1 1 calc R . .
C75 C 0.35817(4) 0.48718(7) 0.29756(5) 0.0259(13) Uani 1 1 d G B .
C76 C 0.30885(4) 0.43067(7) 0.29338(6) 0.0334(15) Uani 1 1 d G B .
H76 H 0.2797 0.4439 0.2679 0.040 Uiso 1 1 calc R . .
C77 C 0.30318(4) 0.35438(8) 0.32732(6) 0.0449(18) Uani 1 1 d G B .
H77 H 0.2702 0.3166 0.3245 0.054 Uiso 1 1 calc R . .
C78 C 0.34683(5) 0.33460(8) 0.36543(6) 0.0416(17) Uani 1 1 d G B .
H78 H 0.3430 0.2836 0.3881 0.050 Uiso 1 1 calc R . .
C79 C 0.39615(4) 0.39110(8) 0.36962(5) 0.0430(18) Uani 1 1 d G B .
H79 H 0.4254 0.3779 0.3951 0.052 Uiso 1 1 calc R . .
C80 C 0.40182(4) 0.46739(7) 0.33568(4) 0.0364(16) Uani 1 1 d G B .
H80 H 0.4348 0.5052 0.3385 0.044 Uiso 1 1 calc R . .
P5 P 0.61153(17) 0.0286(3) 0.50009(17) 0.0583(10) Uani 0.60 1 d P . .
F4 F 0.6818(4) 0.0318(10) 0.5001(6) 0.136(5) Uani 0.60 1 d PU . .
F5 F 0.6109(4) 0.0295(7) 0.4355(4) 0.094(3) Uani 0.60 1 d PU . .
F6 F 0.6078(5) 0.1380(6) 0.5001(4) 0.095(3) Uani 0.60 1 d PU . .
F7 F 0.6169(4) -0.0763(7) 0.5003(5) 0.101(4) Uani 0.60 1 d PU . .
F8 F 0.5415(3) 0.0193(6) 0.5002(3) 0.067(2) Uani 0.60 1 d PU . .
F9 F 0.6106(4) 0.0300(7) 0.5645(4) 0.096(3) Uani 0.60 1 d PU . .
P6 P 0.5000 0.5000 0.5000 0.118(3) Uani 0.80 2 d SPU . .
F10 F 0.5416(4) 0.5867(6) 0.5000(3) 0.128(4) Uani 0.80 1 d PU . .
F11 F 0.4677(8) 0.5400(9) 0.5446(7) 0.246(10) Uani 0.80 1 d PU . .
F12 F 0.4662(2) 0.5438(4) 0.45352(19) 0.243(10) Uani 0.80 1 d PU . .
Cl1 Cl 0.7417(2) 0.6307(4) 0.50018(19) 0.115(2) Uani 0.50 1 d PR . .
Cl2 Cl 0.7389(2) 0.4294(4) 0.49994(19) 0.156(3) Uani 0.50 1 d PR . .
C81 C 0.7009(2) 0.5415(4) 0.49880(19) 0.158(16) Uani 0.50 1 d PR . .
H81A H 0.6768 0.5442 0.4661 0.189 Uiso 0.50 1 calc PR . .
H81B H 0.6744 0.5440 0.5299 0.189 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P3 Pt1 P4 101.75(5) . . ?
P3 Pt1 S1 92.19(6) . . ?
P4 Pt1 S1 165.36(6) . . ?
P3 Pt1 S2 165.72(7) . . ?
P4 Pt1 S2 88.81(6) . . ?
S1 Pt1 S2 78.24(6) . . ?
P3 Pt1 Cu1' 108.63(6) . . ?
P4 Pt1 Cu1' 130.30(5) . . ?
S1 Pt1 Cu1' 46.43(6) . . ?
S2 Pt1 Cu1' 57.12(6) . . ?
P1 Pt2 P2 101.84(5) . . ?
P1 Pt2 S2 92.12(6) . . ?
P2 Pt2 S2 165.35(6) . . ?
P1 Pt2 S1 165.73(7) . . ?
P2 Pt2 S1 88.72(6) . . ?
S2 Pt2 S1 78.31(6) . . ?
P1 Pt2 Cu1" 108.65(6) . . ?
P2 Pt2 Cu1" 130.19(5) . . ?
S2 Pt2 Cu1" 46.50(6) . . ?
S1 Pt2 Cu1" 57.11(6) . . ?
C21 P1 C15 102.60(8) . . ?
C21 P1 C9 107.51(9) . . ?
C15 P1 C9 102.41(9) . . ?
C21 P1 Pt2 118.61(9) . . ?
C15 P1 Pt2 112.39(8) . . ?
C9 P1 Pt2 111.76(8) . . ?
C33 P2 C39 106.06(9) . . ?
C33 P2 C27 103.48(10) . . ?
C39 P2 C27 101.97(8) . . ?
C33 P2 Pt2 107.80(7) . . ?
C39 P2 Pt2 115.79(9) . . ?
C27 P2 Pt2 120.34(8) . . ?
C57 P3 C45 107.74(9) . . ?
C57 P3 C51 102.58(8) . . ?
C45 P3 C51 102.14(9) . . ?
C57 P3 Pt1 118.61(9) . . ?
C45 P3 Pt1 111.72(8) . . ?
C51 P3 Pt1 112.46(8) . . ?
C63 P4 C75 105.91(9) . . ?
C63 P4 C69 101.95(8) . . ?
C75 P4 C69 103.42(10) . . ?
C63 P4 Pt1 115.73(9) . . ?
C75 P4 Pt1 107.95(7) . . ?
C69 P4 Pt1 120.43(8) . . ?
Cu1' S1 Pt2 91.93(8) . . ?
Cu1' S1 Pt1 78.28(7) . . ?
Pt2 S1 Pt1 89.09(5) . . ?
Cu1' S1 Cu1" 21.70(6) . . ?
Pt2 S1 Cu1" 70.56(6) . . ?
Pt1 S1 Cu1" 82.23(6) . . ?
Cu1" S2 Pt2 78.28(7) . . ?
Cu1" S2 Pt1 91.91(8) . . ?
Pt2 S2 Pt1 89.11(5) . . ?
Cu1" S2 Cu1' 21.70(6) . . ?
Pt2 S2 Cu1' 82.20(6) . . ?
Pt1 S2 Cu1' 70.53(6) . . ?
C6" C5' C6' 151.9(10) . . ?
C6" C5' C4" 130.5(10) . 3_665 ?
C6' C5' C4" 74.3(9) . 3_665 ?
C6" C5' C4' 73.8(9) . . ?
C6' C5' C4' 130.7(10) . . ?
C4" C5' C4' 57.0(8) 3_665 . ?
C6" C5' S3' 46.6(7) . . ?
C6' C5' S3' 112.4(8) . . ?
C4" C5' S3' 167.7(7) 3_665 . ?
C4' C5' S3' 116.8(7) . . ?
C6" C5' S3" 112.4(8) . . ?
C6' C5' S3" 46.7(7) . . ?
C4" C5' S3" 117.0(7) 3_665 . ?
C4' C5' S3" 168.5(7) . . ?
S3' C5' S3" 66.8(3) . . ?
C2' C3' C2" 56.6(8) . 3_665 ?
C2' C3' C4' 117.5(9) . . ?
C2" C3' C4' 154.7(10) 3_665 . ?
C2' C3' C4" 154.8(10) . 3_665 ?
C2" C3' C4" 115.1(10) 3_665 3_665 ?
C4' C3' C4" 58.2(8) . 3_665 ?
C1" F1' C1' 6(4) 3_665 . ?
O1' Cu1' O2' 92.3(4) . . ?
O1' Cu1' S1 93.7(3) . . ?
O2' Cu1' S1 152.1(3) . . ?
O1' Cu1' S2 159.3(3) . . ?
O2' Cu1' S2 102.1(3) . . ?
S1 Cu1' S2 80.48(8) . . ?
O1' Cu1' Pt1 138.1(3) . . ?
O2' Cu1' Pt1 104.1(3) . . ?
S1 Cu1' Pt1 55.29(6) . . ?
S2 Cu1' Pt1 52.35(5) . . ?
C4' O1' Cu1' 128.0(8) . . ?
C2' O2' Cu1' 122.2(8) . . ?
O1' C4' C3' 126.9(11) . . ?
O1' C4' C5' 117.7(11) . . ?
C3' C4' C5' 115.4(10) . . ?
O2' C2' C3' 132.2(11) . . ?
O2' C2' C1' 112.5(18) . . ?
C3' C2' C1' 115.1(18) . . ?
F2' C1' F3' 113(4) . . ?
F2' C1' F1' 107(3) . . ?
F3' C1' F1' 103(3) . . ?
F2' C1' C2' 114(3) . . ?
F3' C1' C2' 112(3) . . ?
F1' C1' C2' 106(3) . . ?
C8' S3' C5' 90.6(8) . . ?
C5' C6' C7' 113.7(15) . . ?
C8' C7' C6' 109.3(18) . . ?
C7' C8' S3' 113.8(15) . . ?
O1" Cu1" O2" 92.9(4) . . ?
O1" Cu1" S2 93.1(3) . . ?
O2" Cu1" S2 151.6(3) . . ?
O1" Cu1" S1 159.3(3) . . ?
O2" Cu1" S1 102.1(3) . . ?
S2 Cu1" S1 80.46(8) . . ?
O1" Cu1" Pt2 137.5(3) . . ?
O2" Cu1" Pt2 103.8(3) . . ?
S2 Cu1" Pt2 55.22(6) . . ?
S1 Cu1" Pt2 52.33(5) . . ?
C4" O1" Cu1" 127.6(8) . . ?
C2" O2" Cu1" 122.4(8) . . ?
O1" C4" C3' 128.0(11) . 3_665 ?
O1" C4" C5' 117.6(11) . 3_665 ?
C3' C4" C5' 114.3(10) 3_665 3_665 ?
O2" C2" C3' 133.5(11) . 3_665 ?
O2" C2" C1" 110.4(18) . . ?
C3' C2" C1" 116.1(18) 3_665 . ?
F1' C1" F2" 107.2(19) 3_665 . ?
F1' C1" F3" 105(3) 3_665 . ?
F2" C1" F3" 103(3) . . ?
F1' C1" C2" 116(3) 3_665 . ?
F2" C1" C2" 114(3) . . ?
F3" C1" C2" 110.5(19) . . ?
C8" S3" C5' 91.2(8) . . ?
C5' C6" C7" 113.2(15) . . ?
C6" C7" C8" 109.8(17) . . ?
C7" C8" S3" 113.3(14) . . ?
C10 C9 C14 120.0 . . ?
C10 C9 P1 117.51(6) . . ?
C14 C9 P1 122.48(6) . . ?
C11 C10 C9 120.0 . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 P1 118.00(6) . . ?
C20 C15 P1 121.93(6) . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C19 C20 C15 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P1 120.74(6) . . ?
C26 C21 P1 119.25(6) . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 P2 118.82(6) . . ?
C32 C27 P2 120.92(6) . . ?
C29 C28 C27 120.0 . . ?
C30 C29 C28 120.0 . . ?
C29 C30 C31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C27 120.0 . . ?
C34 C33 C38 120.0 . . ?
C34 C33 P2 117.51(5) . . ?
C38 C33 P2 122.37(5) . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C40 C39 C44 120.0 . . ?
C40 C39 P2 120.58(6) . . ?
C44 C39 P2 119.42(6) . . ?
C41 C40 C39 120.0 . . ?
C42 C41 C40 120.0 . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C46 C45 C50 120.0 . . ?
C46 C45 P3 117.77(6) . . ?
C50 C45 P3 122.22(6) . . ?
C47 C46 C45 120.0 . . ?
C46 C47 C48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C49 C50 C45 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 P3 122.08(6) . . ?
C56 C51 P3 117.84(6) . . ?
C51 C52 C53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 P3 119.22(6) . . ?
C62 C57 P3 120.77(6) . . ?
C59 C58 C57 120.0 . . ?
C58 C59 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C60 C61 C62 120.0 . . ?
C61 C62 C57 120.0 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 P4 119.33(6) . . ?
C68 C63 P4 120.66(6) . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C63 120.0 . . ?
C74 C69 C70 120.0 . . ?
C74 C69 P4 120.83(6) . . ?
C70 C69 P4 118.90(6) . . ?
C71 C70 C69 120.0 . . ?
C70 C71 C72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C74 C73 C72 120.0 . . ?
C73 C74 C69 120.0 . . ?
C76 C75 C80 120.0 . . ?
C76 C75 P4 122.57(5) . . ?
C80 C75 P4 117.32(6) . . ?
C75 C76 C77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C78 C79 C80 120.0 . . ?
C75 C80 C79 120.0 . . ?
F7 P5 F9 90.6(7) . . ?
F7 P5 F5 90.7(7) . . ?
F9 P5 F5 178.2(7) . . ?
F7 P5 F6 178.5(6) . . ?
F9 P5 F6 89.3(6) . . ?
F5 P5 F6 89.5(5) . . ?
F7 P5 F4 87.1(7) . . ?
F9 P5 F4 90.8(6) . . ?
F5 P5 F4 90.5(6) . . ?
F6 P5 F4 91.4(7) . . ?
F7 P5 F8 89.7(5) . . ?
F9 P5 F8 89.2(5) . . ?
F5 P5 F8 89.6(5) . . ?
F6 P5 F8 91.9(6) . . ?
F4 P5 F8 176.8(7) . . ?
F11 P6 F11 180.0(8) . 3_666 ?
F11 P6 F12 98.3(9) . . ?
F11 P6 F12 81.7(9) 3_666 . ?
F11 P6 F12 81.7(9) . 3_666 ?
F11 P6 F12 98.3(9) 3_666 3_666 ?
F12 P6 F12 180.0(2) . 3_666 ?
F11 P6 F10 90.9(5) . 3_666 ?
F11 P6 F10 89.1(5) 3_666 3_666 ?
F12 P6 F10 91.9(4) . 3_666 ?
F12 P6 F10 88.1(4) 3_666 3_666 ?
F11 P6 F10 89.1(5) . . ?
F11 P6 F10 90.9(5) 3_666 . ?
F12 P6 F10 88.1(4) . . ?
F12 P6 F10 91.9(4) 3_666 . ?
F10 P6 F10 180.000(1) 3_666 . ?
Cl1 C81 Cl2 116.4 . . ?
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 P3 2.2714(15) . ?
Pt1 P4 2.2852(14) . ?
Pt1 S1 2.3314(15) . ?
Pt1 S2 2.3323(16) . ?
Pt1 Cu1' 2.7771(16) . ?
Pt2 P1 2.2706(15) . ?
Pt2 P2 2.2839(14) . ?
Pt2 S2 2.3293(15) . ?
Pt2 S1 2.3309(16) . ?
Pt2 Cu1" 2.7768(16) . ?
P1 C21 1.799(2) . ?
P1 C15 1.8161(18) . ?
P1 C9 1.8169(17) . ?
P2 C33 1.8154(18) . ?
P2 C39 1.8158(18) . ?
P2 C27 1.8254(18) . ?
P3 C57 1.796(2) . ?
P3 C45 1.8125(17) . ?
P3 C51 1.8212(18) . ?
P4 C63 1.8156(18) . ?
P4 C75 1.8188(18) . ?
P4 C69 1.8299(18) . ?
S1 Cu1' 2.055(3) . ?
S1 Cu1" 2.473(3) . ?
S2 Cu1" 2.057(3) . ?
S2 Cu1' 2.474(2) . ?
C5' C6" 1.343(16) . ?
C5' C6' 1.346(16) . ?
C5' C4" 1.467(14) 3_665 ?
C5' C4' 1.473(14) . ?
C5' S3' 1.731(8) . ?
C5' S3" 1.732(8) . ?
C3' C2' 1.385(15) . ?
C3' C2" 1.405(15) 3_665 ?
C3' C4' 1.431(15) . ?
C3' C4" 1.454(16) 3_665 ?
F1' C1" 1.26(4) 3_665 ?
F1' C1' 1.38(4) . ?
Cu1' O1' 1.910(9) . ?
Cu1' O2' 1.938(9) . ?
O1' C4' 1.246(16) . ?
O2' C2' 1.273(15) . ?
C2' C1' 1.58(4) . ?
C1' F2' 1.24(5) . ?
C1' F3' 1.29(4) . ?
S3' C8' 1.685(18) . ?
C6' C7' 1.42(2) . ?
C7' C8' 1.41(3) . ?
Cu1" O1" 1.905(9) . ?
Cu1" O2" 1.934(8) . ?
O1" C4" 1.260(16) . ?
O2" C2" 1.275(16) . ?
C4" C3' 1.454(16) 3_665 ?
C4" C5' 1.467(14) 3_665 ?
C2" C3' 1.405(15) 3_665 ?
C2" C1" 1.51(3) . ?
C1" F1' 1.26(4) 3_665 ?
C1" F2" 1.33(4) . ?
C1" F3" 1.37(4) . ?
S3" C8" 1.658(18) . ?
C6" C7" 1.41(2) . ?
C7" C8" 1.42(3) . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C27 C28 1.3900 . ?
C27 C32 1.3901 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C33 C34 1.3900 . ?
C33 C38 1.3901 . ?
C34 C35 1.3899 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C69 C74 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C75 C76 1.3900 . ?
C75 C80 1.3900 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C78 C79 1.3900 . ?
C79 C80 1.3900 . ?
P5 F7 1.526(10) . ?
P5 F9 1.578(10) . ?
P5 F5 1.582(10) . ?
P5 F6 1.589(10) . ?
P5 F4 1.594(11) . ?
P5 F8 1.594(8) . ?
P6 F11 1.438(12) . ?
P6 F11 1.438(12) 3_666 ?
P6 F12 1.512(5) . ?
P6 F12 1.512(5) 3_666 ?
P6 F10 1.572(6) 3_666 ?
P6 F10 1.572(6) . ?
Cl1 C81 1.5927 . ?
Cl2 C81 1.8402 . ?
