#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:25:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179376 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/73/4327353.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_4327353
loop_
_publ_author_name
'Ben-Jie Liaw'
'Tarlok S. Lobana'
'Ya-Wen Lin'
'Ju-Chun Wang'
'C. W. Liu'
_publ_section_title
;
 Versatility of Dithiophosphates in the Syntheses of Copper(I) Complexes
 with Bis(diphenylphosphino)alkanes: Abstraction of Chloride from
 Dichloromethane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9921
_journal_page_last               9929
_journal_paper_doi               10.1021/ic051166+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C79 H76 Cl Cu3 F6 O2 P8 S2'
_chemical_formula_weight         1709.35
_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                95.328(2)
_cell_angle_beta                 99.594(2)
_cell_angle_gamma                102.581(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2129(10)
_cell_length_b                   14.1419(12)
_cell_length_c                   25.910(2)
_cell_measurement_reflns_used    992
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.71
_cell_volume                     3918.1(6)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18205
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.9578
_exptl_absorpt_correction_T_min  0.7819
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      0
_exptl_crystal_description       column
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         13345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0486P)²+4.4158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                11703
_reflns_number_total             13345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0511662Bsi20050713_125342_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3918.2(6)
_cod_database_code               4327353
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
Cu1 Cu 0.19646(4) 0.06963(3) 0.184095(14) 0.04070(10) Uani 1 1 d .
Cu2 Cu 0.09715(4) 0.26644(3) 0.245871(15) 0.04139(10) Uani 1 1 d .
Cu3 Cu 0.09281(3) 0.08821(3) 0.306273(14) 0.03907(10) Uani 1 1 d .
Cl Cl 0.00358(7) 0.09179(5) 0.21163(3) 0.03853(16) Uani 1 1 d .
S1 S 0.40576(8) 0.14621(7) 0.23630(4) 0.0553(2) Uani 1 1 d .
S2 S 0.24066(7) 0.23851(6) 0.31874(3) 0.04017(17) Uani 1 1 d .
P1 P 0.40474(7) 0.21539(7) 0.30493(3) 0.0455(2) Uani 1 1 d .
P2 P 0.21360(7) 0.16369(6) 0.11764(3) 0.03523(16) Uani 1 1 d .
P3 P 0.16901(7) 0.34772(5) 0.18194(3) 0.03643(17) Uani 1 1 d .
P4 P -0.05919(7) 0.29884(5) 0.28623(3) 0.03479(16) Uani 1 1 d .
P5 P -0.06161(7) 0.11965(5) 0.34818(3) 0.03452(16) Uani 1 1 d .
P6 P 0.14595(7) -0.05553(5) 0.31134(3) 0.03403(16) Uani 1 1 d .
P7 P 0.20059(7) -0.08690(6) 0.19699(3) 0.03671(17) Uani 1 1 d .
O1 O 0.4559(3) 0.1533(2) 0.34878(11) 0.0702(7) Uani 1 1 d .
O2 O 0.5070(2) 0.3128(2) 0.32076(11) 0.0674(7) Uani 1 1 d .
C1 C 0.4773(4) 0.1881(4) 0.40439(18) 0.0861(15) Uani 1 1 d .
H1A H 0.4560 0.1326 0.4232 0.103 Uiso 1 1 calc R
H1B H 0.4219 0.2304 0.4100 0.103 Uiso 1 1 calc R
C2 C 0.6049(6) 0.2416(5) 0.4269(2) 0.117(2) Uani 1 1 d .
H2A H 0.6116 0.2627 0.4638 0.175 Uiso 1 1 calc R
H2B H 0.6266 0.2976 0.4090 0.175 Uiso 1 1 calc R
H2C H 0.6605 0.1997 0.4227 0.175 Uiso 1 1 calc R
C3 C 0.4894(5) 0.4001(5) 0.3023(3) 0.121(3) Uani 1 1 d .
H3A H 0.4035 0.4034 0.3012 0.146 Uiso 1 1 calc R
H3B H 0.5052 0.4002 0.2667 0.146 Uiso 1 1 calc R
C4 C 0.5712(7) 0.4858(4) 0.3358(3) 0.122(2) Uani 1 1 d .
H4A H 0.5567 0.5438 0.3219 0.183 Uiso 1 1 calc R
H4B H 0.6564 0.4834 0.3365 0.183 Uiso 1 1 calc R
H4C H 0.5546 0.4868 0.3710 0.183 Uiso 1 1 calc R
C5 C 0.2676(3) 0.2953(2) 0.14284(12) 0.0383(6) Uani 1 1 d .
H5A H 0.3500 0.3063 0.1645 0.046 Uiso 1 1 calc R
H5B H 0.2757 0.3310 0.1129 0.046 Uiso 1 1 calc R
C6 C -0.1515(3) 0.1917(2) 0.30904(12) 0.0399(7) Uani 1 1 d .
H6A H -0.2064 0.2141 0.3301 0.048 Uiso 1 1 calc R
H6B H -0.2035 0.1490 0.2783 0.048 Uiso 1 1 calc R
C7 C 0.2443(3) -0.0971(2) 0.26794(12) 0.0400(7) Uani 1 1 d .
H7A H 0.2428 -0.1651 0.2714 0.048 Uiso 1 1 calc R
H7B H 0.3293 -0.0598 0.2806 0.048 Uiso 1 1 calc R
C11 C 0.0784(3) 0.1537(2) 0.06537(11) 0.0402(7) Uani 1 1 d .
C12 C -0.0229(3) 0.0763(3) 0.06248(15) 0.0556(9) Uani 1 1 d .
H12A H -0.0203 0.0329 0.0873 0.067 Uiso 1 1 calc R
C13 C -0.1282(4) 0.0619(3) 0.02340(17) 0.0682(11) Uani 1 1 d .
H13A H -0.1956 0.0094 0.0221 0.082 Uiso 1 1 calc R
C14 C -0.1324(4) 0.1255(3) -0.01320(15) 0.0657(10) Uani 1 1 d .
H14A H -0.2026 0.1162 -0.0397 0.079 Uiso 1 1 calc R
C15 C -0.0329(4) 0.2030(3) -0.01076(14) 0.0623(10) Uani 1 1 d .
H15A H -0.0365 0.2464 -0.0355 0.075 Uiso 1 1 calc R
C16 C 0.0723(3) 0.2176(3) 0.02796(13) 0.0512(8) Uani 1 1 d .
H16A H 0.1393 0.2703 0.0290 0.061 Uiso 1 1 calc R
C21 C 0.3397(3) 0.1483(2) 0.08319(11) 0.0399(7) Uani 1 1 d .
C22 C 0.3962(3) 0.0725(2) 0.09354(14) 0.0499(8) Uani 1 1 d .
H22A H 0.3678 0.0300 0.1165 0.060 Uiso 1 1 calc R
C23 C 0.4940(4) 0.0597(3) 0.07005(18) 0.0677(11) Uani 1 1 d .
H23A H 0.5309 0.0083 0.0773 0.081 Uiso 1 1 calc R
C24 C 0.5375(4) 0.1214(3) 0.03633(17) 0.0704(11) Uani 1 1 d .
H24A H 0.6039 0.1124 0.0208 0.084 Uiso 1 1 calc R
C25 C 0.4828(4) 0.1967(3) 0.02550(16) 0.0670(11) Uani 1 1 d .
H25A H 0.5121 0.2387 0.0024 0.080 Uiso 1 1 calc R
C26 C 0.3846(3) 0.2110(3) 0.04849(14) 0.0536(8) Uani 1 1 d .
H26A H 0.3482 0.2624 0.0409 0.064 Uiso 1 1 calc R
C31 C 0.0525(3) 0.3767(3) 0.13177(12) 0.0473(8) Uani 1 1 d .
C32 C -0.0676(3) 0.3198(4) 0.12150(15) 0.0697(11) Uani 1 1 d .
H32A H -0.0891 0.2675 0.1401 0.084 Uiso 1 1 calc R
C33 C -0.1575(4) 0.3416(6) 0.0826(2) 0.102(2) Uani 1 1 d .
H33A H -0.2385 0.3033 0.0753 0.123 Uiso 1 1 calc R
C34 C -0.1260(7) 0.4189(6) 0.0557(2) 0.111(2) Uani 1 1 d .
H34A H -0.1861 0.4335 0.0304 0.133 Uiso 1 1 calc R
C35 C -0.0079(7) 0.4746(4) 0.06557(19) 0.0964(18) Uani 1 1 d .
H35A H 0.0127 0.5267 0.0467 0.116 Uiso 1 1 calc R
C36 C 0.0825(4) 0.4544(3) 0.10355(15) 0.0689(11) Uani 1 1 d .
H36A H 0.1634 0.4930 0.1101 0.083 Uiso 1 1 calc R
C41 C 0.2666(3) 0.4698(2) 0.20822(13) 0.0439(7) Uani 1 1 d .
C42 C 0.3729(3) 0.5130(3) 0.19048(17) 0.0623(10) Uani 1 1 d .
H42A H 0.3996 0.4793 0.1638 0.075 Uiso 1 1 calc R
C43 C 0.4397(4) 0.6069(3) 0.2127(2) 0.0847(15) Uani 1 1 d .
H43A H 0.5108 0.6353 0.2006 0.102 Uiso 1 1 calc R
C44 C 0.4034(5) 0.6576(3) 0.2516(2) 0.0949(18) Uani 1 1 d .
H44A H 0.4495 0.7201 0.2662 0.114 Uiso 1 1 calc R
C45 C 0.2982(6) 0.6162(3) 0.2692(2) 0.0866(15) Uani 1 1 d .
H45A H 0.2724 0.6510 0.2958 0.104 Uiso 1 1 calc R
C46 C 0.2299(4) 0.5228(3) 0.24777(16) 0.0628(10) Uani 1 1 d .
H46A H 0.1586 0.4955 0.2601 0.075 Uiso 1 1 calc R
C51 C -0.1822(3) 0.3353(2) 0.24249(11) 0.0381(6) Uani 1 1 d .
C52 C -0.2761(3) 0.2669(3) 0.20859(14) 0.0542(8) Uani 1 1 d .
H52A H -0.2816 0.2007 0.2104 0.065 Uiso 1 1 calc R
C53 C -0.3623(3) 0.2946(3) 0.17179(16) 0.0638(10) Uani 1 1 d .
H53A H -0.4253 0.2474 0.1495 0.077 Uiso 1 1 calc R
C54 C -0.3544(3) 0.3914(3) 0.16832(16) 0.0620(10) Uani 1 1 d .
H54A H -0.4108 0.4103 0.1431 0.074 Uiso 1 1 calc R
C55 C -0.2633(4) 0.4606(3) 0.20198(16) 0.0667(11) Uani 1 1 d .
H55A H -0.2595 0.5266 0.2002 0.080 Uiso 1 1 calc R
C56 C -0.1764(4) 0.4335(3) 0.23872(14) 0.0559(9) Uani 1 1 d .
H56A H -0.1140 0.4812 0.2609 0.067 Uiso 1 1 calc R
C61 C -0.0191(3) 0.3917(2) 0.34421(12) 0.0435(7) Uani 1 1 d .
C62 C 0.1037(4) 0.4402(3) 0.36268(15) 0.0595(9) Uani 1 1 d .
H62A H 0.1647 0.4278 0.3445 0.071 Uiso 1 1 calc R
C63 C 0.1365(5) 0.5075(3) 0.40828(18) 0.0812(14) Uani 1 1 d .
H63A H 0.2192 0.5405 0.4207 0.097 Uiso 1 1 calc R
C64 C 0.0450(6) 0.5249(4) 0.43494(17) 0.0860(15) Uani 1 1 d .
H64A H 0.0666 0.5693 0.4657 0.103 Uiso 1 1 calc R
C65 C -0.0763(5) 0.4778(3) 0.41689(17) 0.0771(13) Uani 1 1 d .
H65A H -0.1370 0.4908 0.4351 0.092 Uiso 1 1 calc R
C66 C -0.1098(4) 0.4110(3) 0.37168(14) 0.0579(9) Uani 1 1 d .
H66A H -0.1928 0.3788 0.3595 0.069 Uiso 1 1 calc R
C71 C -0.0151(3) 0.1833(2) 0.41617(12) 0.0401(7) Uani 1 1 d .
C72 C 0.1025(3) 0.2435(3) 0.43269(13) 0.0546(9) Uani 1 1 d .
H72A H 0.1564 0.2532 0.4090 0.066 Uiso 1 1 calc R
C73 C 0.1413(4) 0.2900(3) 0.48453(15) 0.0657(10) Uani 1 1 d .
H73A H 0.2203 0.3314 0.4950 0.079 Uiso 1 1 calc R
C74 C 0.0648(4) 0.2752(3) 0.51970(14) 0.0628(10) Uani 1 1 d .
H74A H 0.0914 0.3054 0.5544 0.075 Uiso 1 1 calc R
C75 C -0.0514(5) 0.2159(3) 0.50396(17) 0.0768(13) Uani 1 1 d .
H75A H -0.1044 0.2066 0.5280 0.092 Uiso 1 1 calc R
C76 C -0.0916(4) 0.1694(3) 0.45291(15) 0.0635(10) Uani 1 1 d .
H76A H -0.1709 0.1284 0.4430 0.076 Uiso 1 1 calc R
C81 C -0.1846(3) 0.0155(2) 0.35545(11) 0.0382(6) Uani 1 1 d .
C82 C -0.1513(3) -0.0539(2) 0.38553(14) 0.0481(8) Uani 1 1 d .
H82A H -0.0680 -0.0467 0.4006 0.058 Uiso 1 1 calc R
C83 C -0.2381(4) -0.1332(3) 0.39365(15) 0.0561(9) Uani 1 1 d .
H83A H -0.2132 -0.1784 0.4143 0.067 Uiso 1 1 calc R
C84 C -0.3612(4) -0.1459(3) 0.37152(17) 0.0684(11) Uani 1 1 d .
H84A H -0.4203 -0.1996 0.3768 0.082 Uiso 1 1 calc R
C85 C -0.3954(4) -0.0786(4) 0.3416(2) 0.0880(16) Uani 1 1 d .
H85A H -0.4788 -0.0866 0.3265 0.106 Uiso 1 1 calc R
C86 C -0.3084(3) 0.0017(3) 0.33331(17) 0.0641(10) Uani 1 1 d .
H86A H -0.3340 0.0467 0.3126 0.077 Uiso 1 1 calc R
C91 C 0.2308(3) -0.0590(2) 0.37764(12) 0.0418(7) Uani 1 1 d .
C92 C 0.2149(3) 0.0049(3) 0.41835(13) 0.0525(8) Uani 1 1 d .
H92A H 0.1650 0.0484 0.4108 0.063 Uiso 1 1 calc R
C93 C 0.2722(4) 0.0051(3) 0.47017(14) 0.0679(11) Uani 1 1 d .
H93A H 0.2591 0.0477 0.4971 0.081 Uiso 1 1 calc R
C94 C 0.3471(4) -0.0565(4) 0.48168(16) 0.0768(13) Uani 1 1 d .
H94A H 0.3858 -0.0558 0.5164 0.092 Uiso 1 1 calc R
C95 C 0.3659(4) -0.1197(4) 0.44218(18) 0.0795(14) Uani 1 1 d .
H95A H 0.4176 -0.1617 0.4502 0.095 Uiso 1 1 calc R
C96 C 0.3079(3) -0.1216(3) 0.38992(15) 0.0607(10) Uani 1 1 d .
H96A H 0.3210 -0.1649 0.3633 0.073 Uiso 1 1 calc R
C101 C 0.0110(3) -0.1597(2) 0.30251(11) 0.0384(6) Uani 1 1 d .
C102 C -0.0974(3) -0.1541(2) 0.26947(13) 0.0450(7) Uani 1 1 d .
H10A H -0.0991 -0.0993 0.2523 0.054 Uiso 1 1 calc R
C103 C -0.2031(4) -0.2296(3) 0.26199(16) 0.0628(10) Uani 1 1 d .
H10B H -0.2752 -0.2259 0.2395 0.075 Uiso 1 1 calc R
C104 C -0.2014(4) -0.3096(3) 0.28763(17) 0.0695(11) Uani 1 1 d .
H10C H -0.2729 -0.3598 0.2828 0.083 Uiso 1 1 calc R
C105 C -0.0954(4) -0.3163(3) 0.32033(16) 0.0680(11) Uani 1 1 d .
H10D H -0.0951 -0.3712 0.3375 0.082 Uiso 1 1 calc R
C106 C 0.0118(4) -0.2416(2) 0.32797(14) 0.0528(8) Uani 1 1 d .
H10E H 0.0839 -0.2466 0.3501 0.063 Uiso 1 1 calc R
C111 C 0.0614(3) -0.1841(2) 0.17243(12) 0.0430(7) Uani 1 1 d .
C112 C -0.0380(3) -0.1627(3) 0.13999(14) 0.0520(8) Uani 1 1 d .
H11A H -0.0343 -0.0987 0.1334 0.062 Uiso 1 1 calc R
C113 C -0.1428(4) -0.2358(4) 0.11727(17) 0.0717(11) Uani 1 1 d .
H11B H -0.2089 -0.2209 0.0954 0.086 Uiso 1 1 calc R
C114 C -0.1485(4) -0.3305(4) 0.12736(19) 0.0802(13) Uani 1 1 d .
H11C H -0.2182 -0.3799 0.1119 0.096 Uiso 1 1 calc R
C115 C -0.0516(5) -0.3518(3) 0.16018(19) 0.0760(12) Uani 1 1 d .
H11D H -0.0565 -0.4156 0.1674 0.091 Uiso 1 1 calc R
C116 C 0.0521(4) -0.2803(3) 0.18240(16) 0.0589(9) Uani 1 1 d .
H11E H 0.1173 -0.2960 0.2045 0.071 Uiso 1 1 calc R
C121 C 0.3229(3) -0.1353(3) 0.17175(13) 0.0483(8) Uani 1 1 d .
C122 C 0.2945(4) -0.2100(3) 0.12956(14) 0.0627(10) Uani 1 1 d .
H12B H 0.2118 -0.2396 0.1149 0.075 Uiso 1 1 calc R
C123 C 0.3889(5) -0.2406(4) 0.10920(19) 0.0872(15) Uani 1 1 d .
H12C H 0.3688 -0.2910 0.0812 0.105 Uiso 1 1 calc R
C124 C 0.5109(5) -0.1974(5) 0.1300(2) 0.0924(17) Uani 1 1 d .
H12D H 0.5737 -0.2177 0.1160 0.111 Uiso 1 1 calc R
C125 C 0.5403(4) -0.1242(4) 0.1716(2) 0.0855(15) Uani 1 1 d .
H12E H 0.6234 -0.0953 0.1860 0.103 Uiso 1 1 calc R
C126 C 0.4467(4) -0.0923(3) 0.19264(17) 0.0630(10) Uani 1 1 d .
H12F H 0.4678 -0.0420 0.2207 0.076 Uiso 1 1 calc R
P8 P 0.5000 0.5000 0.5000 0.1569(16) Uani 1 2 d S
P9 P 0.5000 0.5000 0.0000 0.1076(8) Uani 1 2 d S
F1 F 0.4166(4) 0.4303(5) 0.4519(2) 0.211(3) Uani 1 1 d .
F2 F 0.6181(4) 0.4894(5) 0.4779(2) 0.207(3) Uani 1 1 d .
F3 F 0.4950(6) 0.5922(5) 0.4678(3) 0.216(3) Uani 1 1 d .
F4 F 0.5505(8) 0.4623(5) 0.0475(3) 0.290(5) Uani 1 1 d .
F5 F 0.6144(6) 0.5691(7) 0.0008(5) 0.338(7) Uani 1 1 d .
F6 F 0.4689(16) 0.5827(6) 0.0252(5) 0.382(8) 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
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'
Cl Cl 0.1484 0.1585 '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'
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
P7 Cu1 P2 137.42(3) . .
P7 Cu1 Cl 103.94(3) . .
P2 Cu1 Cl 103.36(3) . .
P7 Cu1 S1 96.26(3) . .
P2 Cu1 S1 95.38(3) . .
Cl Cu1 S1 123.24(3) . .
P3 Cu2 P4 124.39(3) . .
P3 Cu2 S2 119.86(3) . .
P4 Cu2 S2 101.69(3) . .
P3 Cu2 Cl 110.64(3) . .
P4 Cu2 Cl 98.69(3) . .
S2 Cu2 Cl 96.24(3) . .
P6 Cu3 P5 118.88(3) . .
P6 Cu3 S2 122.82(3) . .
P5 Cu3 S2 104.71(3) . .
P6 Cu3 Cl 107.28(3) . .
P5 Cu3 Cl 102.33(3) . .
S2 Cu3 Cl 96.69(3) . .
Cu1 Cl Cu2 92.21(3) . .
Cu1 Cl Cu3 91.63(3) . .
Cu2 Cl Cu3 76.57(2) . .
P1 S1 Cu1 113.87(5) . .
P1 S2 Cu3 109.51(4) . .
P1 S2 Cu2 117.75(4) . .
Cu3 S2 Cu2 81.13(3) . .
O2 P1 O1 99.38(16) . .
O2 P1 S1 113.63(12) . .
O1 P1 S1 106.77(12) . .
O2 P1 S2 109.32(12) . .
O1 P1 S2 108.33(11) . .
S1 P1 S2 117.66(5) . .
C11 P2 C21 105.18(13) . .
C11 P2 C5 105.28(14) . .
C21 P2 C5 99.72(14) . .
C11 P2 Cu1 119.49(10) . .
C21 P2 Cu1 112.94(10) . .
C5 P2 Cu1 112.11(10) . .
C31 P3 C41 101.16(15) . .
C31 P3 C5 103.32(14) . .
C41 P3 C5 102.52(15) . .
C31 P3 Cu2 116.52(11) . .
C41 P3 Cu2 112.22(11) . .
C5 P3 Cu2 118.80(10) . .
C61 P4 C51 103.95(14) . .
C61 P4 C6 103.16(15) . .
C51 P4 C6 100.39(13) . .
C61 P4 Cu2 118.73(11) . .
C51 P4 Cu2 114.08(10) . .
C6 P4 Cu2 114.29(10) . .
C81 P5 C71 101.34(14) . .
C81 P5 C6 101.61(14) . .
C71 P5 C6 107.40(14) . .
C81 P5 Cu3 117.81(10) . .
C71 P5 Cu3 117.57(10) . .
C6 P5 Cu3 109.53(10) . .
C91 P6 C101 103.22(14) . .
C91 P6 C7 103.16(14) . .
C101 P6 C7 103.55(14) . .
C91 P6 Cu3 110.70(11) . .
C101 P6 Cu3 113.05(10) . .
C7 P6 Cu3 121.28(10) . .
C111 P7 C121 102.99(16) . .
C111 P7 C7 105.19(14) . .
C121 P7 C7 99.69(14) . .
C111 P7 Cu1 119.27(11) . .
C121 P7 Cu1 116.03(11) . .
C7 P7 Cu1 111.38(10) . .
C1 O1 P1 121.5(3) . .
C3 O2 P1 121.6(3) . .
O1 C1 C2 114.4(4) . .
O2 C3 C4 111.9(4) . .
P3 C5 P2 116.58(15) . .
P5 C6 P4 115.81(16) . .
P6 C7 P7 116.20(15) . .
C12 C11 C16 118.3(3) . .
C12 C11 P2 117.6(2) . .
C16 C11 P2 124.2(2) . .
C11 C12 C13 121.4(3) . .
C14 C13 C12 119.5(4) . .
C13 C14 C15 119.9(3) . .
C14 C15 C16 120.9(3) . .
C15 C16 C11 120.1(3) . .
C22 C21 C26 118.3(3) . .
C22 C21 P2 118.1(2) . .
C26 C21 P2 123.5(3) . .
C23 C22 C21 120.5(3) . .
C24 C23 C22 120.8(4) . .
C23 C24 C25 119.6(4) . .
C24 C25 C26 120.6(4) . .
C25 C26 C21 120.2(3) . .
C32 C31 C36 119.3(4) . .
C32 C31 P3 119.3(3) . .
C36 C31 P3 121.4(3) . .
C31 C32 C33 119.4(5) . .
C34 C33 C32 120.1(5) . .
C35 C34 C33 120.5(5) . .
C34 C35 C36 120.5(6) . .
C35 C36 C31 120.1(5) . .
C46 C41 C42 118.1(3) . .
C46 C41 P3 117.4(3) . .
C42 C41 P3 124.4(3) . .
C41 C42 C43 119.9(4) . .
C44 C43 C42 121.4(5) . .
C43 C44 C45 119.3(4) . .
C44 C45 C46 120.4(5) . .
C41 C46 C45 120.8(4) . .
C52 C51 C56 117.9(3) . .
C52 C51 P4 121.4(2) . .
C56 C51 P4 120.4(2) . .
C51 C52 C53 121.4(3) . .
C54 C53 C52 119.9(4) . .
C53 C54 C55 119.8(3) . .
C54 C55 C56 120.7(4) . .
C55 C56 C51 120.3(4) . .
C62 C61 C66 119.3(3) . .
C62 C61 P4 119.6(3) . .
C66 C61 P4 121.0(3) . .
C61 C62 C63 120.3(4) . .
C64 C63 C62 119.2(5) . .
C65 C64 C63 120.9(4) . .
C64 C65 C66 120.3(4) . .
C65 C66 C61 120.0(4) . .
C72 C71 C76 117.8(3) . .
C72 C71 P5 119.6(2) . .
C76 C71 P5 122.4(3) . .
C71 C72 C73 120.7(3) . .
C74 C73 C72 120.3(4) . .
C73 C74 C75 119.6(4) . .
C74 C75 C76 121.0(4) . .
C75 C76 C71 120.6(4) . .
C86 C81 C82 117.5(3) . .
C86 C81 P5 124.4(2) . .
C82 C81 P5 118.1(2) . .
C83 C82 C81 121.7(3) . .
C84 C83 C82 120.3(3) . .
C85 C84 C83 118.8(3) . .
C84 C85 C86 121.3(4) . .
C81 C86 C85 120.5(3) . .
C92 C91 C96 118.1(3) . .
C92 C91 P6 117.0(3) . .
C96 C91 P6 124.8(3) . .
C91 C92 C93 121.1(4) . .
C94 C93 C92 120.2(4) . .
C93 C94 C95 120.0(4) . .
C94 C95 C96 120.5(4) . .
C91 C96 C95 120.0(4) . .
C106 C101 C102 119.1(3) . .
C106 C101 P6 123.3(3) . .
C102 C101 P6 117.6(2) . .
C103 C102 C101 120.2(3) . .
C104 C103 C102 120.1(4) . .
C103 C104 C105 120.5(4) . .
C104 C105 C106 120.3(4) . .
C101 C106 C105 119.8(4) . .
C112 C111 C116 118.3(3) . .
C112 C111 P7 118.5(3) . .
C116 C111 P7 123.2(3) . .
C111 C112 C113 120.7(4) . .
C114 C113 C112 119.6(4) . .
C115 C114 C113 120.0(4) . .
C116 C115 C114 120.6(4) . .
C115 C116 C111 120.8(4) . .
C126 C121 C122 118.5(3) . .
C126 C121 P7 119.6(3) . .
C122 C121 P7 121.8(3) . .
C123 C122 C121 120.5(4) . .
C124 C123 C122 120.5(5) . .
C123 C124 C125 119.7(4) . .
C124 C125 C126 120.7(5) . .
C121 C126 C125 120.1(4) . .
F1 P8 F1 180.000(1) 2_666 .
F1 P8 F2 90.2(2) 2_666 2_666
F1 P8 F2 89.8(2) . 2_666
F1 P8 F2 89.8(2) 2_666 .
F1 P8 F2 90.2(2) . .
F2 P8 F2 180.0(4) 2_666 .
F1 P8 F3 90.1(4) 2_666 2_666
F1 P8 F3 89.9(4) . 2_666
F2 P8 F3 88.5(4) 2_666 2_666
F2 P8 F3 91.5(4) . 2_666
F1 P8 F3 89.9(4) 2_666 .
F1 P8 F3 90.1(4) . .
F2 P8 F3 91.5(4) 2_666 .
F2 P8 F3 88.5(4) . .
F3 P8 F3 180.0(4) 2_666 .
F6 P9 F6 180.0(9) 2_665 .
F6 P9 F5 82.8(6) 2_665 2_665
F6 P9 F5 97.2(6) . 2_665
F6 P9 F5 97.2(6) 2_665 .
F6 P9 F5 82.8(6) . .
F5 P9 F5 180.0(8) 2_665 .
F6 P9 F4 81.9(5) 2_665 .
F6 P9 F4 98.1(5) . .
F5 P9 F4 86.8(4) 2_665 .
F5 P9 F4 93.2(4) . .
F6 P9 F4 98.1(5) 2_665 2_665
F6 P9 F4 81.9(5) . 2_665
F5 P9 F4 93.2(4) 2_665 2_665
F5 P9 F4 86.8(4) . 2_665
F4 P9 F4 180.0(4) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 P7 2.2783(9) .
Cu1 P2 2.2795(8) .
Cu1 Cl 2.4603(8) .
Cu1 S1 2.4643(10) .
Cu2 P3 2.2606(8) .
Cu2 P4 2.2910(8) .
Cu2 S2 2.3902(9) .
Cu2 Cl 2.4783(8) .
Cu3 P6 2.2484(8) .
Cu3 P5 2.2907(8) .
Cu3 S2 2.3515(8) .
Cu3 Cl 2.4988(8) .
S1 P1 1.9514(12) .
S2 P1 2.0198(11) .
P1 O2 1.559(3) .
P1 O1 1.606(3) .
P2 C11 1.827(3) .
P2 C21 1.834(3) .
P2 C5 1.846(3) .
P3 C31 1.825(3) .
P3 C41 1.831(3) .
P3 C5 1.841(3) .
P4 C61 1.826(3) .
P4 C51 1.830(3) .
P4 C6 1.845(3) .
P5 C81 1.833(3) .
P5 C71 1.839(3) .
P5 C6 1.839(3) .
P6 C91 1.831(3) .
P6 C101 1.834(3) .
P6 C7 1.843(3) .
P7 C111 1.817(3) .
P7 C121 1.844(3) .
P7 C7 1.850(3) .
O1 C1 1.441(6) .
O2 C3 1.405(6) .
C1 C2 1.459(7) .
C3 C4 1.455(8) .
C11 C12 1.382(5) .
C11 C16 1.389(4) .
C12 C13 1.386(5) .
C13 C14 1.369(6) .
C14 C15 1.372(6) .
C15 C16 1.379(5) .
C21 C22 1.383(5) .
C21 C26 1.397(4) .
C22 C23 1.377(5) .
C23 C24 1.365(6) .
C24 C25 1.368(6) .
C25 C26 1.378(5) .
C31 C32 1.378(5) .
C31 C36 1.387(5) .
C32 C33 1.407(7) .
C33 C34 1.365(9) .
C34 C35 1.354(9) .
C35 C36 1.387(6) .
C41 C46 1.383(5) .
C41 C42 1.387(5) .
C42 C43 1.392(6) .
C43 C44 1.350(8) .
C44 C45 1.369(8) .
C45 C46 1.386(6) .
C51 C52 1.380(5) .
C51 C56 1.389(5) .
C52 C53 1.388(5) .
C53 C54 1.365(6) .
C54 C55 1.368(6) .
C55 C56 1.387(5) .
C61 C62 1.380(5) .
C61 C66 1.393(5) .
C62 C63 1.390(5) .
C63 C64 1.380(7) .
C64 C65 1.359(7) .
C65 C66 1.378(6) .
C71 C72 1.379(5) .
C71 C76 1.384(5) .
C72 C73 1.394(5) .
C73 C74 1.353(6) .
C74 C75 1.360(6) .
C75 C76 1.377(6) .
C81 C86 1.376(5) .
C81 C82 1.384(4) .
C82 C83 1.373(5) .
C83 C84 1.369(5) .
C84 C85 1.361(6) .
C85 C86 1.385(5) .
C91 C92 1.385(5) .
C91 C96 1.388(5) .
C92 C93 1.388(5) .
C93 C94 1.355(6) .
C94 C95 1.369(7) .
C95 C96 1.396(5) .
C101 C106 1.387(4) .
C101 C102 1.387(4) .
C102 C103 1.384(5) .
C103 C104 1.366(6) .
C104 C105 1.367(6) .
C105 C106 1.389(5) .
C111 C112 1.387(5) .
C111 C116 1.393(5) .
C112 C113 1.387(5) .
C113 C114 1.378(7) .
C114 C115 1.370(7) .
C115 C116 1.365(6) .
C121 C126 1.382(5) .
C121 C122 1.391(5) .
C122 C123 1.389(6) .
C123 C124 1.366(8) .
C124 C125 1.366(8) .
C125 C126 1.397(6) .
P8 F1 1.543(4) 2_666
P8 F1 1.543(4) .
P8 F2 1.558(4) 2_666
P8 F2 1.558(4) .
P8 F3 1.619(7) 2_666
P8 F3 1.619(7) .
P9 F6 1.424(7) 2_665
P9 F6 1.424(7) .
P9 F5 1.429(6) 2_665
P9 F5 1.429(6) .
P9 F4 1.463(5) .
P9 F4 1.463(5) 2_665
