#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015452.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_7015452
loop_
_publ_author_name
'Jarvis, Amanda G.'
'Whitwood, Adrian C.'
'Fairlamb, Ian J. S.'
_publ_section_title
;
 Cu(I) complexes containing a multidentate and conformationally
 flexible dibenzylidene acetone ligand (dbathiophos): application in
 catalytic alkene cyclopropanation.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3695
_journal_page_last               3702
_journal_paper_doi               10.1039/c0dt01612h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C82 H64 Cu2 O4 P4 S4, 2(F6 P)'
_chemical_formula_sum            'C82 H64 Cu2 F12 O4 P6 S4'
_chemical_formula_weight         1782.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.563(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.838(3)
_cell_length_b                   25.365(3)
_cell_length_c                   14.7220(15)
_cell_measurement_reflns_used    8515
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.21
_cell_volume                     9564.6(19)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1269
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16818
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.79
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10; (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
SQUEEZE was used to account for the disordered mixture
of dichloromethane and diethyl ether.
;
_refine_diff_density_max         0.809
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         16818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0874P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2117
_reflns_number_gt                8592
_reflns_number_total             16818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01612h.txt
_cod_data_source_block           ijf0829a
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        9564.7(17)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7015452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.4406(2) 0.6117(2) 0.4581(4) 0.0276(15) Uani 1 1 d . . .
C2 C 0.4367(2) 0.6409(2) 0.3784(5) 0.0350(17) Uani 1 1 d . . .
H2 H 0.4050 0.6583 0.3564 0.042 Uiso 1 1 calc R . .
C3 C 0.4792(2) 0.6447(2) 0.3307(5) 0.0378(17) Uani 1 1 d . . .
H3 H 0.4767 0.6652 0.2763 0.045 Uiso 1 1 calc R . .
C4 C 0.5252(2) 0.6190(2) 0.3615(4) 0.0362(16) Uani 1 1 d . . .
H4 H 0.5544 0.6218 0.3287 0.043 Uiso 1 1 calc R . .
C5 C 0.5285(2) 0.5891(2) 0.4404(4) 0.0346(16) Uani 1 1 d . . .
H5 H 0.5599 0.5708 0.4612 0.042 Uiso 1 1 calc R . .
C6 C 0.4870(2) 0.5855(2) 0.4892(4) 0.0278(15) Uani 1 1 d . . .
H6 H 0.4898 0.5653 0.5439 0.033 Uiso 1 1 calc R . .
C7 C 0.3983(2) 0.5668(2) 0.6168(5) 0.0316(16) Uani 1 1 d . . .
C8 C 0.4363(2) 0.5758(3) 0.6951(5) 0.0388(18) Uani 1 1 d . . .
H8 H 0.4559 0.6075 0.7007 0.047 Uiso 1 1 calc R . .
C9 C 0.4440(3) 0.5378(3) 0.7626(5) 0.0434(18) Uani 1 1 d . . .
H9 H 0.4696 0.5433 0.8143 0.052 Uiso 1 1 calc R . .
C10 C 0.4157(3) 0.4924(3) 0.7563(5) 0.0417(18) Uani 1 1 d . . .
H10 H 0.4212 0.4671 0.8042 0.050 Uiso 1 1 calc R . .
C11 C 0.3780(3) 0.4823(3) 0.6793(6) 0.047(2) Uani 1 1 d . . .
H11 H 0.3591 0.4500 0.6745 0.057 Uiso 1 1 calc R . .
C12 C 0.3689(2) 0.5203(2) 0.6106(5) 0.0390(17) Uani 1 1 d . . .
H12 H 0.3429 0.5146 0.5596 0.047 Uiso 1 1 calc R . .
C13 C 0.3928(2) 0.6804(2) 0.5802(4) 0.0301(15) Uani 1 1 d . . .
C14 C 0.4312(2) 0.7154(2) 0.5605(5) 0.0362(17) Uani 1 1 d . . .
H14 H 0.4575 0.7033 0.5260 0.043 Uiso 1 1 calc R . .
C15 C 0.4322(2) 0.7669(2) 0.5897(5) 0.0370(17) Uani 1 1 d . . .
H15 H 0.4586 0.7904 0.5753 0.044 Uiso 1 1 calc R . .
C16 C 0.3941(3) 0.7839(2) 0.6402(5) 0.0450(19) Uani 1 1 d . . .
H16 H 0.3938 0.8196 0.6596 0.054 Uiso 1 1 calc R . .
C17 C 0.3558(2) 0.7492(2) 0.6633(5) 0.048(2) Uani 1 1 d . . .
H17 H 0.3306 0.7614 0.6999 0.058 Uiso 1 1 calc R . .
C18 C 0.3541(2) 0.6970(2) 0.6335(5) 0.0404(18) Uani 1 1 d . . .
C19 C 0.3139(2) 0.6616(2) 0.6590(5) 0.0413(18) Uani 1 1 d . . .
H19 H 0.3208 0.6248 0.6583 0.050 Uiso 1 1 calc R . .
C20 C 0.2679(3) 0.6769(3) 0.6836(5) 0.048(2) Uani 1 1 d . . .
H20 H 0.2592 0.7133 0.6780 0.057 Uiso 1 1 calc R . .
C21 C 0.2294(3) 0.6411(3) 0.7190(5) 0.0471(19) Uani 1 1 d . . .
C22 C 0.2396(2) 0.5832(2) 0.7253(5) 0.0396(17) Uani 1 1 d . . .
H22 H 0.2757 0.5708 0.7188 0.047 Uiso 1 1 calc R . .
C23 C 0.2106(2) 0.5529(3) 0.7757(5) 0.0432(19) Uani 1 1 d . . .
H23 H 0.1897 0.5734 0.8160 0.052 Uiso 1 1 calc R . .
C24 C 0.2251(2) 0.4988(3) 0.8100(4) 0.0393(17) Uani 1 1 d . . .
C25 C 0.2782(3) 0.4874(3) 0.8404(5) 0.056(2) Uani 1 1 d . . .
H25 H 0.3041 0.5135 0.8366 0.068 Uiso 1 1 calc R . .
C26 C 0.2924(3) 0.4376(3) 0.8759(5) 0.061(2) Uani 1 1 d . . .
H26 H 0.3280 0.4300 0.8966 0.073 Uiso 1 1 calc R . .
C27 C 0.2549(3) 0.3997(4) 0.8810(5) 0.062(2) Uani 1 1 d . . .
H27 H 0.2650 0.3659 0.9053 0.074 Uiso 1 1 calc R . .
C28 C 0.2036(3) 0.4096(4) 0.8518(5) 0.065(2) Uani 1 1 d . . .
H28 H 0.1783 0.3827 0.8550 0.078 Uiso 1 1 calc R . .
C29 C 0.1882(2) 0.4597(3) 0.8168(4) 0.0445(19) Uani 1 1 d . . .
C30 C 0.0850(2) 0.4113(3) 0.7831(6) 0.051(2) Uani 1 1 d . . .
C31 C 0.0776(3) 0.3785(3) 0.7083(6) 0.057(2) Uani 1 1 d . . .
H31 H 0.0889 0.3889 0.6521 0.069 Uiso 1 1 calc R . .
C32 C 0.0534(3) 0.3296(3) 0.7153(8) 0.076(3) Uani 1 1 d . . .
H32 H 0.0494 0.3066 0.6640 0.092 Uiso 1 1 calc R . .
C33 C 0.0357(4) 0.3147(4) 0.7925(9) 0.090(4) Uani 1 1 d . . .
H33 H 0.0177 0.2821 0.7945 0.108 Uiso 1 1 calc R . .
C34 C 0.0433(3) 0.3465(4) 0.8698(8) 0.088(4) Uani 1 1 d . . .
H34 H 0.0323 0.3345 0.9253 0.105 Uiso 1 1 calc R . .
C35 C 0.0676(3) 0.3973(4) 0.8673(7) 0.079(3) Uani 1 1 d . . .
H35 H 0.0718 0.4202 0.9189 0.095 Uiso 1 1 calc R . .
C36 C 0.0998(3) 0.5189(3) 0.8580(5) 0.057(2) Uani 1 1 d . . .
C37 C 0.0586(3) 0.5542(3) 0.8305(6) 0.061(2) Uani 1 1 d . . .
H37 H 0.0417 0.5544 0.7691 0.073 Uiso 1 1 calc R . .
C38 C 0.0435(3) 0.5885(4) 0.8954(7) 0.075(3) Uani 1 1 d . . .
H38 H 0.0146 0.6111 0.8778 0.090 Uiso 1 1 calc R . .
C39 C 0.0677(4) 0.5915(4) 0.9823(7) 0.098(4) Uani 1 1 d . . .
H39 H 0.0572 0.6164 1.0244 0.118 Uiso 1 1 calc R . .
C40 C 0.1080(4) 0.5570(4) 1.0074(6) 0.107(4) Uani 1 1 d . . .
H40 H 0.1247 0.5577 1.0688 0.129 Uiso 1 1 calc R . .
C41 C 0.1248(3) 0.5222(4) 0.9484(5) 0.084(3) Uani 1 1 d . . .
H41 H 0.1536 0.4998 0.9681 0.101 Uiso 1 1 calc R . .
C42 C 0.4178(2) 0.3996(2) 0.2364(4) 0.0302(15) Uani 1 1 d . . .
C43 C 0.4225(2) 0.3680(2) 0.3139(5) 0.0346(16) Uani 1 1 d . . .
H43 H 0.4079 0.3793 0.3665 0.042 Uiso 1 1 calc R . .
C44 C 0.4484(3) 0.3199(2) 0.3156(6) 0.0466(19) Uani 1 1 d . . .
H44 H 0.4507 0.2981 0.3684 0.056 Uiso 1 1 calc R . .
C45 C 0.4707(3) 0.3042(3) 0.2407(7) 0.056(2) Uani 1 1 d . . .
H45 H 0.4884 0.2714 0.2423 0.067 Uiso 1 1 calc R . .
C46 C 0.4680(3) 0.3340(3) 0.1651(7) 0.073(3) Uani 1 1 d . . .
H46 H 0.4845 0.3226 0.1145 0.087 Uiso 1 1 calc R . .
C47 C 0.4406(2) 0.3822(3) 0.1606(5) 0.0405(18) Uani 1 1 d . . .
H47 H 0.4377 0.4029 0.1064 0.049 Uiso 1 1 calc R . .
C48 C 0.4062(2) 0.5030(2) 0.1531(4) 0.0272(14) Uani 1 1 d . . .
C49 C 0.4448(2) 0.5391(2) 0.1818(4) 0.0303(15) Uani 1 1 d . . .
H49 H 0.4575 0.5419 0.2452 0.036 Uiso 1 1 calc R . .
C50 C 0.4653(2) 0.5717(3) 0.1191(5) 0.0420(18) Uani 1 1 d . . .
H50 H 0.4918 0.5964 0.1397 0.050 Uiso 1 1 calc R . .
C51 C 0.4473(3) 0.5678(3) 0.0292(5) 0.056(2) Uani 1 1 d . . .
H51 H 0.4623 0.5888 -0.0138 0.067 Uiso 1 1 calc R . .
C52 C 0.4072(3) 0.5335(4) -0.0011(5) 0.085(3) Uani 1 1 d . . .
H52 H 0.3936 0.5325 -0.0643 0.102 Uiso 1 1 calc R . .
C53 C 0.3866(3) 0.5007(3) 0.0598(5) 0.056(2) Uani 1 1 d . . .
H53 H 0.3594 0.4767 0.0386 0.067 Uiso 1 1 calc R . .
C54 C 0.3151(2) 0.4441(2) 0.1872(4) 0.0262(14) Uani 1 1 d . . .
C55 C 0.3012(2) 0.3927(3) 0.1573(4) 0.0385(17) Uani 1 1 d . . .
H55 H 0.3271 0.3660 0.1604 0.046 Uiso 1 1 calc R . .
C56 C 0.2503(2) 0.3809(3) 0.1235(5) 0.0469(19) Uani 1 1 d . . .
H56 H 0.2414 0.3461 0.1036 0.056 Uiso 1 1 calc R . .
C57 C 0.2118(2) 0.4197(3) 0.1182(4) 0.0396(17) Uani 1 1 d . . .
H57 H 0.1766 0.4116 0.0949 0.047 Uiso 1 1 calc R . .
C58 C 0.2256(2) 0.4697(3) 0.1475(4) 0.0361(16) Uani 1 1 d . . .
H58 H 0.1994 0.4962 0.1441 0.043 Uiso 1 1 calc R . .
C59 C 0.2761(2) 0.4830(2) 0.1816(4) 0.0272(14) Uani 1 1 d . . .
C60 C 0.2896(2) 0.5381(2) 0.2093(4) 0.0287(15) Uani 1 1 d . . .
H60 H 0.3119 0.5564 0.1685 0.034 Uiso 1 1 calc R . .
C61 C 0.2566(2) 0.5715(2) 0.2490(5) 0.0364(17) Uani 1 1 d . . .
H61 H 0.2204 0.5587 0.2534 0.044 Uiso 1 1 calc R . .
C62 C 0.2650(2) 0.6289(2) 0.2472(5) 0.0421(18) Uani 1 1 d . . .
C63 C 0.2253(3) 0.6647(2) 0.2773(6) 0.058(2) Uani 1 1 d . . .
H63 H 0.2328 0.7014 0.2776 0.070 Uiso 1 1 calc R . .
C64 C 0.1806(2) 0.6505(3) 0.3038(5) 0.050(2) Uani 1 1 d . . .
H64 H 0.1733 0.6138 0.3053 0.060 Uiso 1 1 calc R . .
C65 C 0.1411(2) 0.6866(2) 0.3311(6) 0.052(2) Uani 1 1 d . . .
C66 C 0.1384(3) 0.7376(3) 0.2957(7) 0.083(3) Uani 1 1 d . . .
H66 H 0.1621 0.7482 0.2550 0.099 Uiso 1 1 calc R . .
C67 C 0.1012(3) 0.7736(3) 0.3195(7) 0.087(3) Uani 1 1 d . . .
H67 H 0.1008 0.8086 0.2963 0.104 Uiso 1 1 calc R . .
C68 C 0.0651(3) 0.7589(3) 0.3762(7) 0.075(3) Uani 1 1 d . . .
H68 H 0.0399 0.7833 0.3923 0.090 Uiso 1 1 calc R . .
C69 C 0.0666(2) 0.7070(2) 0.4093(6) 0.052(2) Uani 1 1 d . . .
H69 H 0.0416 0.6960 0.4473 0.063 Uiso 1 1 calc R . .
C70 C 0.1041(2) 0.6710(2) 0.3878(5) 0.0443(19) Uani 1 1 d . . .
C71 C 0.0968(2) 0.5582(2) 0.3578(5) 0.0335(16) Uani 1 1 d . . .
C72 C 0.0596(3) 0.5660(3) 0.2807(5) 0.0438(19) Uani 1 1 d . . .
H72 H 0.0396 0.5975 0.2746 0.053 Uiso 1 1 calc R . .
C73 C 0.0523(3) 0.5281(3) 0.2143(5) 0.049(2) Uani 1 1 d . . .
H73 H 0.0263 0.5334 0.1633 0.059 Uiso 1 1 calc R . .
C74 C 0.0816(3) 0.4822(3) 0.2187(5) 0.0447(18) Uani 1 1 d . . .
H74 H 0.0772 0.4575 0.1697 0.054 Uiso 1 1 calc R . .
C75 C 0.1175(3) 0.4728(3) 0.2961(5) 0.047(2) Uani 1 1 d . . .
H75 H 0.1365 0.4407 0.3024 0.057 Uiso 1 1 calc R . .
C76 C 0.1253(2) 0.5113(2) 0.3648(5) 0.0426(19) Uani 1 1 d . . .
H76 H 0.1504 0.5054 0.4169 0.051 Uiso 1 1 calc R . .
C77 C 0.0569(2) 0.6060(2) 0.5162(5) 0.0356(17) Uani 1 1 d . . .
C78 C 0.0111(2) 0.5781(2) 0.4901(4) 0.0350(16) Uani 1 1 d . . .
H78 H 0.0083 0.5558 0.4378 0.042 Uiso 1 1 calc R . .
C79 C -0.0303(2) 0.5825(3) 0.5401(5) 0.0433(18) Uani 1 1 d . . .
H79 H -0.0618 0.5639 0.5213 0.052 Uiso 1 1 calc R . .
C80 C -0.0261(3) 0.6140(3) 0.6176(5) 0.0459(19) Uani 1 1 d . . .
H80 H -0.0546 0.6168 0.6519 0.055 Uiso 1 1 calc R . .
C81 C 0.0200(2) 0.6418(2) 0.6455(5) 0.0383(17) Uani 1 1 d . . .
H81 H 0.0232 0.6632 0.6989 0.046 Uiso 1 1 calc R . .
C82 C 0.0614(3) 0.6376(3) 0.5937(5) 0.0450(19) Uani 1 1 d . . .
H82 H 0.0928 0.6566 0.6116 0.054 Uiso 1 1 calc R . .
Cu1 Cu 0.31754(3) 0.54406(3) 0.34881(5) 0.0283(2) Uani 1 1 d . . .
Cu2 Cu 0.17773(3) 0.54993(3) 0.63853(5) 0.0359(2) Uani 1 1 d . . .
O1 O 0.18939(17) 0.66007(19) 0.7413(4) 0.0652(17) Uani 1 1 d . . .
O2 O 0.30390(16) 0.64790(16) 0.2203(4) 0.0572(15) Uani 1 1 d . . .
O3 O 0.26103(18) 0.4831(2) 0.4092(3) 0.0589(14) Uani 1 1 d . . .
O4 O 0.2309(2) 0.4781(2) 0.5879(4) 0.0660(15) Uani 1 1 d . . .
P1 P 0.38748(6) 0.61509(6) 0.52656(12) 0.0316(4) Uani 1 1 d . . .
P2 P 0.12031(7) 0.47299(8) 0.77681(14) 0.0457(5) Uani 1 1 d . . .
P3 P 0.38124(6) 0.45944(6) 0.23406(11) 0.0249(4) Uani 1 1 d . . .
P4 P 0.10893(6) 0.60764(6) 0.44575(13) 0.0349(5) Uani 1 1 d . . .
S1 S 0.31653(6) 0.60921(6) 0.45551(14) 0.0437(5) Uani 1 1 d . . .
S2 S 0.10642(6) 0.49971(7) 0.64904(13) 0.0460(5) Uani 1 1 d . . .
S3 S 0.38753(6) 0.49062(6) 0.35996(11) 0.0262(4) Uani 1 1 d . . .
S4 S 0.18049(6) 0.60211(6) 0.51496(13) 0.0385(4) Uani 1 1 d . . .
F1 F 0.14258(18) 0.3154(2) 0.0773(4) 0.104(2) Uani 1 1 d . . .
F2 F 0.0545(2) 0.3130(2) 0.2054(4) 0.121(2) Uani 1 1 d . . .
F3 F 0.06389(17) 0.27724(18) 0.0722(4) 0.0853(16) Uani 1 1 d . . .
F4 F 0.0739(2) 0.36600(19) 0.0914(5) 0.123(2) Uani 1 1 d . . .
F5 F 0.1336(2) 0.3512(2) 0.2151(4) 0.130(3) Uani 1 1 d . . .
F6 F 0.1249(2) 0.2640(2) 0.1928(4) 0.111(2) Uani 1 1 d . . .
P5 P 0.09879(9) 0.31458(9) 0.1412(2) 0.0715(8) Uani 1 1 d . . .
F7 F 0.3628(2) 0.3382(3) 0.9534(4) 0.146(3) Uani 1 1 d . . .
F8 F 0.44682(17) 0.31417(17) 0.8206(3) 0.0690(13) Uani 1 1 d . . .
F9 F 0.3693(2) 0.2820(3) 0.8325(5) 0.164(3) Uani 1 1 d . . .
F10 F 0.3802(3) 0.3674(3) 0.8121(4) 0.163(4) Uani 1 1 d . . .
F11 F 0.4388(3) 0.3678(3) 0.9372(5) 0.171(4) Uani 1 1 d . . .
F12 F 0.4270(2) 0.28166(19) 0.9549(3) 0.0965(18) Uani 1 1 d . . .
P6 P 0.40428(8) 0.32554(8) 0.88630(16) 0.0539(6) 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'
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
_geom_angle_publ_flag
C2 C1 C6 119.9(6) . . ?
C2 C1 P1 118.2(4) . . ?
C6 C1 P1 121.5(5) . . ?
C1 C2 C3 119.7(6) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 120.5(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.5(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 119.7(6) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C12 C7 C8 119.7(6) . . ?
C12 C7 P1 119.7(5) . . ?
C8 C7 P1 120.7(5) . . ?
C9 C8 C7 119.3(6) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 121.0(7) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 121.0(7) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.2(6) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C7 119.8(7) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
C14 C13 C18 120.2(5) . . ?
C14 C13 P1 120.2(4) . . ?
C18 C13 P1 119.3(4) . . ?
C15 C14 C13 121.7(6) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 118.8(6) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C17 120.8(6) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 121.0(6) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 117.5(6) . . ?
C17 C18 C19 119.8(6) . . ?
C13 C18 C19 122.7(5) . . ?
C20 C19 C18 125.1(6) . . ?
C20 C19 H19 117.4 . . ?
C18 C19 H19 117.4 . . ?
C19 C20 C21 124.8(6) . . ?
C19 C20 H20 117.6 . . ?
C21 C20 H20 117.6 . . ?
O1 C21 C20 118.7(6) . . ?
O1 C21 C22 121.2(6) . . ?
C20 C21 C22 120.1(6) . . ?
C23 C22 C21 119.0(6) . . ?
C23 C22 Cu2 70.9(4) . . ?
C21 C22 Cu2 104.1(4) . . ?
C23 C22 H22 117.5 . . ?
C21 C22 H22 117.5 . . ?
Cu2 C22 H22 117.5 . . ?
C22 C23 C24 124.9(6) . . ?
C22 C23 Cu2 71.1(4) . . ?
C24 C23 Cu2 110.3(4) . . ?
C22 C23 H23 114.2 . . ?
C24 C23 H23 114.2 . . ?
Cu2 C23 H23 114.2 . . ?
C29 C24 C25 118.6(7) . . ?
C29 C24 C23 122.4(6) . . ?
C25 C24 C23 118.9(7) . . ?
C26 C25 C24 119.9(7) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.0(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 121.1(8) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 119.9(8) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 120.4(6) . . ?
C24 C29 P2 119.4(6) . . ?
C28 C29 P2 120.2(6) . . ?
C31 C30 C35 121.5(8) . . ?
C31 C30 P2 119.9(6) . . ?
C35 C30 P2 118.6(7) . . ?
C30 C31 C32 119.6(8) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 121.5(11) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 120.4(10) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 121.1(9) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C30 C35 C34 115.9(10) . . ?
C30 C35 H35 122.0 . . ?
C34 C35 H35 122.0 . . ?
C41 C36 C37 118.1(8) . . ?
C41 C36 P2 122.0(6) . . ?
C37 C36 P2 119.8(6) . . ?
C38 C37 C36 118.1(8) . . ?
C38 C37 H37 121.0 . . ?
C36 C37 H37 121.0 . . ?
C39 C38 C37 123.5(8) . . ?
C39 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
C38 C39 C40 117.3(9) . . ?
C38 C39 H39 121.3 . . ?
C40 C39 H39 121.3 . . ?
C41 C40 C39 122.7(9) . . ?
C41 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C40 C41 C36 120.2(8) . . ?
C40 C41 H41 119.9 . . ?
C36 C41 H41 119.9 . . ?
C43 C42 C47 118.2(6) . . ?
C43 C42 P3 119.8(5) . . ?
C47 C42 P3 122.0(5) . . ?
C42 C43 C44 120.8(7) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 119.6(7) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C46 C45 C44 121.6(7) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C47 119.9(8) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C42 C47 C46 119.8(7) . . ?
C42 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C49 C48 C53 118.7(6) . . ?
C49 C48 P3 120.7(5) . . ?
C53 C48 P3 120.5(4) . . ?
C48 C49 C50 120.9(6) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
C51 C50 C49 119.7(6) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 120.7(7) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C53 C52 C51 120.4(7) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C48 119.5(6) . . ?
C52 C53 H53 120.3 . . ?
C48 C53 H53 120.3 . . ?
C59 C54 C55 118.8(5) . . ?
C59 C54 P3 120.6(4) . . ?
C55 C54 P3 120.7(5) . . ?
C56 C55 C54 120.4(6) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 120.5(6) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 118.7(6) . . ?
C58 C57 H57 120.7 . . ?
C56 C57 H57 120.7 . . ?
C57 C58 C59 122.4(6) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C58 C59 C54 119.2(6) . . ?
C58 C59 C60 120.5(5) . . ?
C54 C59 C60 120.3(5) . . ?
C61 C60 C59 123.9(5) . . ?
C61 C60 Cu1 72.1(4) . . ?
C59 C60 Cu1 112.1(4) . . ?
C61 C60 H60 113.9 . . ?
C59 C60 H60 113.9 . . ?
Cu1 C60 H60 113.9 . . ?
C60 C61 C62 119.8(5) . . ?
C60 C61 Cu1 69.5(3) . . ?
C62 C61 Cu1 103.8(4) . . ?
C60 C61 H61 117.6 . . ?
C62 C61 H61 117.6 . . ?
Cu1 C61 H61 117.6 . . ?
O2 C62 C61 121.6(6) . . ?
O2 C62 C63 119.0(6) . . ?
C61 C62 C63 119.4(5) . . ?
C64 C63 C62 126.1(6) . . ?
C64 C63 H63 117.0 . . ?
C62 C63 H63 117.0 . . ?
C63 C64 C65 125.4(6) . . ?
C63 C64 H64 117.3 . . ?
C65 C64 H64 117.3 . . ?
C66 C65 C70 118.6(6) . . ?
C66 C65 C64 118.7(6) . . ?
C70 C65 C64 122.6(6) . . ?
C65 C66 C67 120.9(7) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 H66 119.5 . . ?
C68 C67 C66 120.9(7) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C69 118.2(7) . . ?
C67 C68 H68 120.9 . . ?
C69 C68 H68 120.9 . . ?
C70 C69 C68 121.6(6) . . ?
C70 C69 H69 119.2 . . ?
C68 C69 H69 119.2 . . ?
C69 C70 C65 119.7(6) . . ?
C69 C70 P4 118.6(5) . . ?
C65 C70 P4 121.2(5) . . ?
C76 C71 C72 118.6(7) . . ?
C76 C71 P4 120.1(5) . . ?
C72 C71 P4 121.3(5) . . ?
C73 C72 C71 119.6(6) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C72 C73 C74 122.4(7) . . ?
C72 C73 H73 118.8 . . ?
C74 C73 H73 118.8 . . ?
C73 C74 C75 118.8(7) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C74 C75 C76 119.3(6) . . ?
C74 C75 H75 120.3 . . ?
C76 C75 H75 120.3 . . ?
C71 C76 C75 121.1(7) . . ?
C71 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C82 C77 C78 119.9(6) . . ?
C82 C77 P4 118.1(5) . . ?
C78 C77 P4 121.7(6) . . ?
C79 C78 C77 120.2(7) . . ?
C79 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C78 C79 C80 120.2(6) . . ?
C78 C79 H79 119.9 . . ?
C80 C79 H79 119.9 . . ?
C79 C80 C81 120.3(6) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C82 C81 C80 119.0(7) . . ?
C82 C81 H81 120.5 . . ?
C80 C81 H81 120.5 . . ?
C77 C82 C81 120.4(6) . . ?
C77 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C60 Cu1 C61 38.3(2) . . ?
C60 Cu1 S3 101.44(17) . . ?
C61 Cu1 S3 139.77(18) . . ?
C60 Cu1 S1 134.00(17) . . ?
C61 Cu1 S1 99.47(18) . . ?
S3 Cu1 S1 117.91(6) . . ?
C60 Cu1 O3 99.84(19) . . ?
C61 Cu1 O3 92.1(2) . . ?
S3 Cu1 O3 96.22(13) . . ?
S1 Cu1 O3 98.62(13) . . ?
C23 Cu2 C22 38.0(2) . . ?
C23 Cu2 S4 135.0(2) . . ?
C22 Cu2 S4 98.8(2) . . ?
C23 Cu2 S2 100.69(19) . . ?
C22 Cu2 S2 138.6(2) . . ?
S4 Cu2 S2 119.84(7) . . ?
C23 Cu2 O4 98.5(2) . . ?
C22 Cu2 O4 94.1(2) . . ?
S4 Cu2 O4 96.42(13) . . ?
S2 Cu2 O4 95.52(14) . . ?
C7 P1 C1 108.8(3) . . ?
C7 P1 C13 107.5(3) . . ?
C1 P1 C13 105.3(3) . . ?
C7 P1 S1 112.3(2) . . ?
C1 P1 S1 114.7(2) . . ?
C13 P1 S1 107.8(2) . . ?
C36 P2 C29 105.2(3) . . ?
C36 P2 C30 109.3(4) . . ?
C29 P2 C30 107.1(3) . . ?
C36 P2 S2 112.1(3) . . ?
C29 P2 S2 114.7(2) . . ?
C30 P2 S2 108.2(3) . . ?
C42 P3 C54 107.3(3) . . ?
C42 P3 C48 107.4(3) . . ?
C54 P3 C48 106.5(3) . . ?
C42 P3 S3 109.9(2) . . ?
C54 P3 S3 113.4(2) . . ?
C48 P3 S3 112.2(2) . . ?
C71 P4 C77 108.9(3) . . ?
C71 P4 C70 106.5(3) . . ?
C77 P4 C70 106.2(3) . . ?
C71 P4 S4 112.4(2) . . ?
C77 P4 S4 114.6(2) . . ?
C70 P4 S4 107.7(2) . . ?
P1 S1 Cu1 108.80(8) . . ?
P2 S2 Cu2 102.10(9) . . ?
P3 S3 Cu1 101.77(8) . . ?
P4 S4 Cu2 109.09(8) . . ?
F1 P5 F2 179.3(3) . . ?
F1 P5 F3 91.0(3) . . ?
F2 P5 F3 88.4(3) . . ?
F1 P5 F4 89.6(3) . . ?
F2 P5 F4 90.9(4) . . ?
F3 P5 F4 91.9(3) . . ?
F1 P5 F6 90.1(3) . . ?
F2 P5 F6 89.4(4) . . ?
F3 P5 F6 89.7(3) . . ?
F4 P5 F6 178.3(3) . . ?
F1 P5 F5 90.8(3) . . ?
F2 P5 F5 89.7(3) . . ?
F3 P5 F5 177.5(4) . . ?
F4 P5 F5 89.7(4) . . ?
F6 P5 F5 88.7(4) . . ?
F11 P6 F12 92.1(4) . . ?
F11 P6 F9 179.1(3) . . ?
F12 P6 F9 88.1(4) . . ?
F11 P6 F7 87.2(4) . . ?
F12 P6 F7 88.2(3) . . ?
F9 P6 F7 93.7(4) . . ?
F11 P6 F8 91.2(3) . . ?
F12 P6 F8 91.9(3) . . ?
F9 P6 F8 87.9(3) . . ?
F7 P6 F8 178.4(4) . . ?
F11 P6 F10 91.1(5) . . ?
F12 P6 F10 176.5(4) . . ?
F9 P6 F10 88.7(4) . . ?
F7 P6 F10 93.3(3) . . ?
F8 P6 F10 86.7(3) . . ?
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
C1 C2 1.379(8) . ?
C1 C6 1.394(8) . ?
C1 P1 1.810(6) . ?
C2 C3 1.383(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.399(8) . ?
C7 C8 1.430(9) . ?
C7 P1 1.801(6) . ?
C8 C9 1.380(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.361(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.417(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.389(8) . ?
C13 C18 1.414(8) . ?
C13 P1 1.833(6) . ?
C14 C15 1.376(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.460(8) . ?
C19 C20 1.346(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.490(9) . ?
C20 H20 0.9500 . ?
C21 O1 1.224(7) . ?
C21 C22 1.494(9) . ?
C22 C23 1.360(9) . ?
C22 Cu2 2.089(6) . ?
C22 H22 1.0000 . ?
C23 C24 1.492(9) . ?
C23 Cu2 2.087(7) . ?
C23 H23 1.0000 . ?
C24 C29 1.388(9) . ?
C24 C25 1.416(9) . ?
C25 C26 1.397(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.362(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.410(10) . ?
C28 H28 0.9500 . ?
C29 P2 1.806(6) . ?
C30 C31 1.375(10) . ?
C30 C35 1.417(10) . ?
C30 P2 1.819(8) . ?
C31 C32 1.399(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.334(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.437(12) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.402(11) . ?
C36 C37 1.409(10) . ?
C36 P2 1.799(8) . ?
C37 C38 1.386(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.350(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.350(11) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.388(8) . ?
C42 C47 1.400(8) . ?
C42 P3 1.785(6) . ?
C43 C44 1.389(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.339(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.411(10) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.379(8) . ?
C48 C53 1.402(9) . ?
C48 P3 1.805(6) . ?
C49 C50 1.393(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.349(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.381(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(9) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C59 1.403(8) . ?
C54 C55 1.408(8) . ?
C54 P3 1.800(6) . ?
C55 C56 1.377(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.394(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.373(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.377(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.484(8) . ?
C60 C61 1.384(8) . ?
C60 Cu1 2.091(6) . ?
C60 H60 1.0000 . ?
C61 C62 1.474(8) . ?
C61 Cu1 2.125(6) . ?
C61 H61 1.0000 . ?
C62 O2 1.225(7) . ?
C62 C63 1.481(8) . ?
C63 C64 1.319(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.466(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.394(8) . ?
C65 C70 1.406(8) . ?
C66 C67 1.403(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.383(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.403(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.397(8) . ?
C69 H69 0.9500 . ?
C70 P4 1.816(6) . ?
C71 C76 1.395(8) . ?
C71 C72 1.402(9) . ?
C71 P4 1.800(7) . ?
C72 C73 1.367(9) . ?
C72 H72 0.9500 . ?
C73 C74 1.385(9) . ?
C73 H73 0.9500 . ?
C74 C75 1.392(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.400(9) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C82 1.387(9) . ?
C77 C78 1.388(8) . ?
C77 P4 1.804(6) . ?
C78 C79 1.380(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.385(9) . ?
C79 H79 0.9500 . ?
C80 C81 1.398(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.396(9) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
Cu1 S3 2.2488(16) . ?
Cu1 S1 2.2826(18) . ?
Cu1 O3 2.378(5) . ?
Cu2 S4 2.2585(18) . ?
Cu2 S2 2.2619(18) . ?
Cu2 O4 2.455(5) . ?
P1 S1 1.993(2) . ?
P2 S2 1.987(3) . ?
P3 S3 2.002(2) . ?
P4 S4 1.995(2) . ?
F1 P5 1.564(5) . ?
F2 P5 1.578(5) . ?
F3 P5 1.581(5) . ?
F4 P5 1.590(6) . ?
F5 P5 1.612(6) . ?
F6 P5 1.595(6) . ?
F7 P6 1.582(5) . ?
F8 P6 1.583(4) . ?
F9 P6 1.574(7) . ?
F10 P6 1.590(5) . ?
F11 P6 1.526(6) . ?
F12 P6 1.564(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.2(9) . . . . ?
P1 C1 C2 C3 171.6(5) . . . . ?
C1 C2 C3 C4 0.9(9) . . . . ?
C2 C3 C4 C5 0.2(9) . . . . ?
C3 C4 C5 C6 -1.2(9) . . . . ?
C4 C5 C6 C1 0.9(9) . . . . ?
C2 C1 C6 C5 0.3(9) . . . . ?
P1 C1 C6 C5 -172.3(5) . . . . ?
C12 C7 C8 C9 1.3(9) . . . . ?
P1 C7 C8 C9 -179.3(5) . . . . ?
C7 C8 C9 C10 -1.0(9) . . . . ?
C8 C9 C10 C11 1.3(10) . . . . ?
C9 C10 C11 C12 -2.0(10) . . . . ?
C10 C11 C12 C7 2.3(9) . . . . ?
C8 C7 C12 C11 -2.0(9) . . . . ?
P1 C7 C12 C11 178.6(5) . . . . ?
C18 C13 C14 C15 -1.7(10) . . . . ?
P1 C13 C14 C15 171.3(5) . . . . ?
C13 C14 C15 C16 0.4(10) . . . . ?
C14 C15 C16 C17 1.4(11) . . . . ?
C15 C16 C17 C18 -2.1(11) . . . . ?
C16 C17 C18 C13 0.8(11) . . . . ?
C16 C17 C18 C19 179.7(7) . . . . ?
C14 C13 C18 C17 1.0(10) . . . . ?
P1 C13 C18 C17 -172.0(5) . . . . ?
C14 C13 C18 C19 -177.8(6) . . . . ?
P1 C13 C18 C19 9.2(9) . . . . ?
C17 C18 C19 C20 22.9(11) . . . . ?
C13 C18 C19 C20 -158.3(7) . . . . ?
C18 C19 C20 C21 -173.2(7) . . . . ?
C19 C20 C21 O1 178.2(7) . . . . ?
C19 C20 C21 C22 -2.8(11) . . . . ?
O1 C21 C22 C23 -15.4(11) . . . . ?
C20 C21 C22 C23 165.6(6) . . . . ?
O1 C21 C22 Cu2 60.4(8) . . . . ?
C20 C21 C22 Cu2 -118.6(6) . . . . ?
C21 C22 C23 C24 -162.1(6) . . . . ?
Cu2 C22 C23 C24 102.0(6) . . . . ?
C21 C22 C23 Cu2 95.9(6) . . . . ?
C22 C23 C24 C29 -145.3(7) . . . . ?
Cu2 C23 C24 C29 -64.7(7) . . . . ?
C22 C23 C24 C25 37.4(10) . . . . ?
Cu2 C23 C24 C25 118.0(6) . . . . ?
C29 C24 C25 C26 0.2(10) . . . . ?
C23 C24 C25 C26 177.6(6) . . . . ?
C24 C25 C26 C27 0.3(11) . . . . ?
C25 C26 C27 C28 0.0(12) . . . . ?
C26 C27 C28 C29 -0.8(12) . . . . ?
C25 C24 C29 C28 -1.0(10) . . . . ?
C23 C24 C29 C28 -178.4(6) . . . . ?
C25 C24 C29 P2 -179.0(5) . . . . ?
C23 C24 C29 P2 3.6(9) . . . . ?
C27 C28 C29 C24 1.3(11) . . . . ?
C27 C28 C29 P2 179.4(6) . . . . ?
C35 C30 C31 C32 -1.3(10) . . . . ?
P2 C30 C31 C32 176.0(5) . . . . ?
C30 C31 C32 C33 2.1(12) . . . . ?
C31 C32 C33 C34 -3.2(14) . . . . ?
C32 C33 C34 C35 3.6(14) . . . . ?
C31 C30 C35 C34 1.6(10) . . . . ?
P2 C30 C35 C34 -175.7(6) . . . . ?
C33 C34 C35 C30 -2.7(12) . . . . ?
C41 C36 C37 C38 -2.9(11) . . . . ?
P2 C36 C37 C38 179.1(6) . . . . ?
C36 C37 C38 C39 3.1(13) . . . . ?
C37 C38 C39 C40 -2.6(15) . . . . ?
C38 C39 C40 C41 2.1(17) . . . . ?
C39 C40 C41 C36 -2.1(17) . . . . ?
C37 C36 C41 C40 2.5(13) . . . . ?
P2 C36 C41 C40 -179.6(8) . . . . ?
C47 C42 C43 C44 -1.2(9) . . . . ?
P3 C42 C43 C44 176.6(5) . . . . ?
C42 C43 C44 C45 1.6(9) . . . . ?
C43 C44 C45 C46 -0.2(11) . . . . ?
C44 C45 C46 C47 -1.6(12) . . . . ?
C43 C42 C47 C46 -0.7(9) . . . . ?
P3 C42 C47 C46 -178.4(5) . . . . ?
C45 C46 C47 C42 2.1(11) . . . . ?
C53 C48 C49 C50 -2.2(9) . . . . ?
P3 C48 C49 C50 178.0(5) . . . . ?
C48 C49 C50 C51 -0.1(10) . . . . ?
C49 C50 C51 C52 2.8(12) . . . . ?
C50 C51 C52 C53 -3.3(15) . . . . ?
C51 C52 C53 C48 1.0(14) . . . . ?
C49 C48 C53 C52 1.7(11) . . . . ?
P3 C48 C53 C52 -178.5(7) . . . . ?
C59 C54 C55 C56 -0.3(9) . . . . ?
P3 C54 C55 C56 178.5(5) . . . . ?
C54 C55 C56 C57 0.1(10) . . . . ?
C55 C56 C57 C58 0.0(10) . . . . ?
C56 C57 C58 C59 0.2(10) . . . . ?
C57 C58 C59 C54 -0.3(9) . . . . ?
C57 C58 C59 C60 177.8(6) . . . . ?
C55 C54 C59 C58 0.4(9) . . . . ?
P3 C54 C59 C58 -178.4(5) . . . . ?
C55 C54 C59 C60 -177.7(5) . . . . ?
P3 C54 C59 C60 3.5(8) . . . . ?
C58 C59 C60 C61 35.1(9) . . . . ?
C54 C59 C60 C61 -146.8(6) . . . . ?
C58 C59 C60 Cu1 117.8(5) . . . . ?
C54 C59 C60 Cu1 -64.1(6) . . . . ?
C59 C60 C61 C62 -160.4(6) . . . . ?
Cu1 C60 C61 C62 94.5(6) . . . . ?
C59 C60 C61 Cu1 105.1(6) . . . . ?
C60 C61 C62 O2 -8.1(11) . . . . ?
Cu1 C61 C62 O2 66.0(8) . . . . ?
C60 C61 C62 C63 171.1(7) . . . . ?
Cu1 C61 C62 C63 -114.9(6) . . . . ?
O2 C62 C63 C64 176.6(8) . . . . ?
C61 C62 C63 C64 -2.5(13) . . . . ?
C62 C63 C64 C65 -178.3(8) . . . . ?
C63 C64 C65 C66 26.4(13) . . . . ?
C63 C64 C65 C70 -156.9(8) . . . . ?
C70 C65 C66 C67 3.0(14) . . . . ?
C64 C65 C66 C67 179.8(9) . . . . ?
C65 C66 C67 C68 -2.2(16) . . . . ?
C66 C67 C68 C69 0.0(15) . . . . ?
C67 C68 C69 C70 1.3(14) . . . . ?
C68 C69 C70 C65 -0.5(12) . . . . ?
C68 C69 C70 P4 171.8(7) . . . . ?
C66 C65 C70 C69 -1.7(12) . . . . ?
C64 C65 C70 C69 -178.3(7) . . . . ?
C66 C65 C70 P4 -173.7(7) . . . . ?
C64 C65 C70 P4 9.7(11) . . . . ?
C76 C71 C72 C73 -0.3(9) . . . . ?
P4 C71 C72 C73 178.4(5) . . . . ?
C71 C72 C73 C74 -1.9(10) . . . . ?
C72 C73 C74 C75 4.0(10) . . . . ?
C73 C74 C75 C76 -3.8(9) . . . . ?
C72 C71 C76 C75 0.4(9) . . . . ?
P4 C71 C76 C75 -178.3(5) . . . . ?
C74 C75 C76 C71 1.6(9) . . . . ?
C82 C77 C78 C79 1.4(9) . . . . ?
P4 C77 C78 C79 -172.5(5) . . . . ?
C77 C78 C79 C80 -1.4(10) . . . . ?
C78 C79 C80 C81 0.4(10) . . . . ?
C79 C80 C81 C82 0.6(10) . . . . ?
C78 C77 C82 C81 -0.4(10) . . . . ?
P4 C77 C82 C81 173.7(5) . . . . ?
C80 C81 C82 C77 -0.6(10) . . . . ?
C59 C60 Cu1 C61 -120.1(6) . . . . ?
C61 C60 Cu1 S3 179.2(3) . . . . ?
C59 C60 Cu1 S3 59.2(4) . . . . ?
C61 C60 Cu1 S1 -31.5(4) . . . . ?
C59 C60 Cu1 S1 -151.6(3) . . . . ?
C61 C60 Cu1 O3 80.8(3) . . . . ?
C59 C60 Cu1 O3 -39.3(4) . . . . ?
C62 C61 Cu1 C60 -117.0(6) . . . . ?
C60 C61 Cu1 S3 -1.1(5) . . . . ?
C62 C61 Cu1 S3 -118.1(4) . . . . ?
C60 C61 Cu1 S1 157.6(3) . . . . ?
C62 C61 Cu1 S1 40.6(4) . . . . ?
C60 C61 Cu1 O3 -103.3(3) . . . . ?
C62 C61 Cu1 O3 139.7(4) . . . . ?
C24 C23 Cu2 C22 -121.2(6) . . . . ?
C22 C23 Cu2 S4 -22.2(5) . . . . ?
C24 C23 Cu2 S4 -143.5(4) . . . . ?
C22 C23 Cu2 S2 -176.9(4) . . . . ?
C24 C23 Cu2 S2 61.8(4) . . . . ?
C22 C23 Cu2 O4 85.8(4) . . . . ?
C24 C23 Cu2 O4 -35.5(5) . . . . ?
C21 C22 Cu2 C23 -116.2(6) . . . . ?
C23 C22 Cu2 S4 164.3(4) . . . . ?
C21 C22 Cu2 S4 48.1(4) . . . . ?
C23 C22 Cu2 S2 4.6(5) . . . . ?
C21 C22 Cu2 S2 -111.6(4) . . . . ?
C23 C22 Cu2 O4 -98.6(4) . . . . ?
C21 C22 Cu2 O4 145.2(4) . . . . ?
C12 C7 P1 C1 -104.7(5) . . . . ?
C8 C7 P1 C1 75.9(5) . . . . ?
C12 C7 P1 C13 141.8(5) . . . . ?
C8 C7 P1 C13 -37.6(5) . . . . ?
C12 C7 P1 S1 23.4(5) . . . . ?
C8 C7 P1 S1 -156.0(4) . . . . ?
C2 C1 P1 C7 172.1(4) . . . . ?
C6 C1 P1 C7 -15.3(6) . . . . ?
C2 C1 P1 C13 -72.9(5) . . . . ?
C6 C1 P1 C13 99.7(5) . . . . ?
C2 C1 P1 S1 45.4(5) . . . . ?
C6 C1 P1 S1 -142.0(4) . . . . ?
C14 C13 P1 C7 118.3(5) . . . . ?
C18 C13 P1 C7 -68.7(6) . . . . ?
C14 C13 P1 C1 2.4(6) . . . . ?
C18 C13 P1 C1 175.3(5) . . . . ?
C14 C13 P1 S1 -120.5(5) . . . . ?
C18 C13 P1 S1 52.5(6) . . . . ?
C41 C36 P2 C29 -24.9(8) . . . . ?
C37 C36 P2 C29 153.1(6) . . . . ?
C41 C36 P2 C30 89.9(7) . . . . ?
C37 C36 P2 C30 -92.2(6) . . . . ?
C41 C36 P2 S2 -150.2(6) . . . . ?
C37 C36 P2 S2 27.7(7) . . . . ?
C24 C29 P2 C36 -70.7(6) . . . . ?
C28 C29 P2 C36 111.3(6) . . . . ?
C24 C29 P2 C30 173.2(6) . . . . ?
C28 C29 P2 C30 -4.9(7) . . . . ?
C24 C29 P2 S2 53.0(6) . . . . ?
C28 C29 P2 S2 -125.0(5) . . . . ?
C31 C30 P2 C36 154.6(6) . . . . ?
C35 C30 P2 C36 -28.0(6) . . . . ?
C31 C30 P2 C29 -91.9(6) . . . . ?
C35 C30 P2 C29 85.4(6) . . . . ?
C31 C30 P2 S2 32.3(6) . . . . ?
C35 C30 P2 S2 -150.3(5) . . . . ?
C43 C42 P3 C54 -91.3(5) . . . . ?
C47 C42 P3 C54 86.3(5) . . . . ?
C43 C42 P3 C48 154.6(5) . . . . ?
C47 C42 P3 C48 -27.8(6) . . . . ?
C43 C42 P3 S3 32.4(5) . . . . ?
C47 C42 P3 S3 -150.0(5) . . . . ?
C59 C54 P3 C42 176.4(5) . . . . ?
C55 C54 P3 C42 -2.4(6) . . . . ?
C59 C54 P3 C48 -68.9(5) . . . . ?
C55 C54 P3 C48 112.3(5) . . . . ?
C59 C54 P3 S3 54.9(5) . . . . ?
C55 C54 P3 S3 -123.8(5) . . . . ?
C49 C48 P3 C42 -93.3(5) . . . . ?
C53 C48 P3 C42 86.8(6) . . . . ?
C49 C48 P3 C54 152.0(5) . . . . ?
C53 C48 P3 C54 -27.9(6) . . . . ?
C49 C48 P3 S3 27.4(5) . . . . ?
C53 C48 P3 S3 -152.4(5) . . . . ?
C76 C71 P4 C77 -104.3(5) . . . . ?
C72 C71 P4 C77 76.9(5) . . . . ?
C76 C71 P4 C70 141.4(5) . . . . ?
C72 C71 P4 C70 -37.3(6) . . . . ?
C76 C71 P4 S4 23.7(5) . . . . ?
C72 C71 P4 S4 -155.0(4) . . . . ?
C82 C77 P4 C71 173.7(5) . . . . ?
C78 C77 P4 C71 -12.2(6) . . . . ?
C82 C77 P4 C70 -71.9(6) . . . . ?
C78 C77 P4 C70 102.1(5) . . . . ?
C82 C77 P4 S4 46.9(5) . . . . ?
C78 C77 P4 S4 -139.1(5) . . . . ?
C69 C70 P4 C71 120.1(6) . . . . ?
C65 C70 P4 C71 -67.8(7) . . . . ?
C69 C70 P4 C77 4.0(7) . . . . ?
C65 C70 P4 C77 176.1(6) . . . . ?
C69 C70 P4 S4 -119.2(6) . . . . ?
C65 C70 P4 S4 52.9(7) . . . . ?
C7 P1 S1 Cu1 -82.0(2) . . . . ?
C1 P1 S1 Cu1 42.9(2) . . . . ?
C13 P1 S1 Cu1 159.7(2) . . . . ?
C60 Cu1 S1 P1 -133.9(2) . . . . ?
C61 Cu1 S1 P1 -153.03(18) . . . . ?
S3 Cu1 S1 P1 11.60(13) . . . . ?
O3 Cu1 S1 P1 113.40(16) . . . . ?
C36 P2 S2 Cu2 84.6(3) . . . . ?
C29 P2 S2 Cu2 -35.3(3) . . . . ?
C30 P2 S2 Cu2 -154.8(3) . . . . ?
C23 Cu2 S2 P2 -11.2(2) . . . . ?
C22 Cu2 S2 P2 -14.0(3) . . . . ?
S4 Cu2 S2 P2 -170.77(10) . . . . ?
O4 Cu2 S2 P2 88.57(16) . . . . ?
C42 P3 S3 Cu1 -159.6(2) . . . . ?
C54 P3 S3 Cu1 -39.5(2) . . . . ?
C48 P3 S3 Cu1 81.1(2) . . . . ?
C60 Cu1 S3 P3 -6.16(17) . . . . ?
C61 Cu1 S3 P3 -5.4(3) . . . . ?
S1 Cu1 S3 P3 -161.57(8) . . . . ?
O3 Cu1 S3 P3 95.22(14) . . . . ?
C71 P4 S4 Cu2 -91.6(2) . . . . ?
C77 P4 S4 Cu2 33.4(2) . . . . ?
C70 P4 S4 Cu2 151.4(3) . . . . ?
C23 Cu2 S4 P4 -137.5(3) . . . . ?
C22 Cu2 S4 P4 -151.08(19) . . . . ?
S2 Cu2 S4 P4 13.60(13) . . . . ?
O4 Cu2 S4 P4 113.74(16) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.249 0.250 -0.039 666 247 ' '
2 0.746 0.313 0.023 259 73 ' '
3 0.000 0.500 0.000 13 2 ' '
4 0.254 0.687 -0.023 259 68 ' '
5 0.751 0.750 -0.009 666 244 ' '
6 0.254 0.813 0.477 259 69 ' '
7 0.746 0.187 0.523 259 71 ' '
8 1.000 1.000 0.500 13 2 ' '
