#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:49:19 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231701 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/62/4346270.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_4346270
loop_
_publ_author_name
'Eichhöfer, Andreas'
'Buth, Gernot'
'Lebedkin, Sergei'
'Kühn, Michael'
'Weigend, Florian'
_publ_section_title
;
 Luminescence in phosphine-stabilized copper chalcogenide cluster
 molecules--a comparative study.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9413
_journal_page_last               9422
_journal_paper_doi               10.1021/acs.inorgchem.5b01146
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C120 H180 Cu24 P12 S12, 2(C4 H10 O)'
_chemical_formula_sum            'C128 H200 Cu24 O2 P12 S12'
_chemical_formula_weight         4052.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                94.7960(10)
_cell_angle_beta                 102.0050(10)
_cell_angle_gamma                112.1400(10)
_cell_formula_units_Z            1
_cell_length_a                   14.7868(15)
_cell_length_b                   16.5674(17)
_cell_length_c                   18.3835(19)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.41
_cell_measurement_theta_min      3.00
_cell_volume                     4014.5(7)
_computing_cell_refinement       'APEX2 (Bruker AXS Inc., 2005)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'APEX2 (Bruker AXS Inc., 2005)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24308
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.996
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    4.784
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.813
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         15907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12701
_reflns_number_total             15907
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01146_si_002.cif
_cod_data_source_block           6a
_cod_database_code               4346270
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61444(3) 0.57812(2) 0.07050(2) 0.02086(8) Uani 1 1 d . . . . .
Cu2 Cu 0.45685(3) 0.44104(3) 0.08203(2) 0.02264(9) Uani 1 1 d . . . . .
Cu3 Cu 0.43134(3) 0.57423(2) 0.01992(2) 0.02037(8) Uani 1 1 d . . . . .
Cu4 Cu 0.45214(3) 0.70880(2) 0.13319(2) 0.02187(9) Uani 1 1 d . . . . .
Cu5 Cu 0.69553(3) 0.56568(3) 0.21572(2) 0.02261(9) Uani 1 1 d . . . . .
Cu6 Cu 0.35631(3) 0.52609(3) 0.27509(2) 0.02613(9) Uani 1 1 d . . . . .
Cu7 Cu 0.61183(3) 0.67676(3) 0.18693(2) 0.02408(9) Uani 1 1 d . . . . .
Cu8 Cu 0.52655(3) 0.39116(3) 0.20607(2) 0.02584(9) Uani 1 1 d . . . . .
Cu9 Cu 0.53652(3) 0.53755(3) 0.27689(2) 0.02533(9) Uani 1 1 d . . . . .
Cu10 Cu 0.34962(3) 0.54283(2) 0.13348(2) 0.02301(9) Uani 1 1 d . . . . .
Cu11 Cu 0.30949(3) 0.37656(3) 0.14698(2) 0.02584(9) Uani 1 1 d . . . . .
Cu12 Cu 0.53058(3) 0.70190(3) 0.29443(2) 0.02578(9) Uani 1 1 d . . . . .
S1 S 0.69347(5) 0.55933(5) -0.03438(4) 0.02011(16) Uani 1 1 d . . . . .
S2 S 0.61233(5) 0.44957(5) 0.11877(4) 0.01972(15) Uani 1 1 d . . . . .
S3 S 0.66798(6) 0.66168(5) 0.30327(4) 0.02438(17) Uani 1 1 d . . . . .
S4 S 0.57300(6) 0.69979(5) 0.07225(4) 0.02073(16) Uani 1 1 d . . . . .
S5 S 0.37023(6) 0.64917(5) 0.22227(4) 0.02147(16) Uani 1 1 d . . . . .
S6 S 0.40873(6) 0.41030(5) 0.26457(4) 0.02423(17) Uani 1 1 d . . . . .
P1 P 0.86601(6) 0.62885(6) 0.25989(5) 0.02756(19) Uani 1 1 d . . . . .
P2 P 0.39205(6) 0.79933(5) 0.07154(5) 0.02480(18) Uani 1 1 d . . . . .
P3 P 0.17263(7) 0.24888(6) 0.09550(5) 0.0345(2) Uani 1 1 d . . . . .
P4 P 0.60030(7) 0.83035(7) 0.37920(5) 0.0373(2) Uani 1 1 d . . . . .
P5 P 0.55239(11) 0.27529(7) 0.24929(6) 0.0512(3) Uani 1 1 d . . . . .
P6 P 0.27751(11) 0.50458(8) 0.36990(6) 0.0531(3) Uani 1 1 d . . . . .
O1 O -0.0936(2) 0.1165(2) 0.52676(18) 0.0582(8) Uani 1 1 d . . . . .
C1 C 0.9487(2) 0.5982(2) 0.21314(18) 0.0258(7) Uani 1 1 d . . . . .
C2 C 0.9146(2) 0.5686(2) 0.13511(19) 0.0303(8) Uani 1 1 d . . . . .
H2 H 0.8487 0.5615 0.1091 0.036 Uiso 1 1 calc R U . . .
C3 C 0.9761(3) 0.5497(2) 0.0954(2) 0.0360(8) Uani 1 1 d . . . . .
H3 H 0.9530 0.5314 0.0421 0.043 Uiso 1 1 calc R U . . .
C4 C 1.0717(3) 0.5574(2) 0.1332(2) 0.0346(8) Uani 1 1 d . . . . .
H4 H 1.1136 0.5439 0.1057 0.041 Uiso 1 1 calc R U . . .
C5 C 1.1053(3) 0.5845(2) 0.2103(2) 0.0357(9) Uani 1 1 d . . . . .
H5 H 1.1701 0.5891 0.2363 0.043 Uiso 1 1 calc R U . . .
C6 C 1.0446(2) 0.6053(2) 0.2503(2) 0.0318(8) Uani 1 1 d . . . . .
H6 H 1.0686 0.6245 0.3035 0.038 Uiso 1 1 calc R U . . .
C7 C 0.9090(3) 0.6237(3) 0.3597(2) 0.0475(11) Uani 1 1 d . . . . .
H7A H 0.9826 0.6602 0.3777 0.057 Uiso 1 1 calc R U . . .
H7B H 0.8747 0.6495 0.3896 0.057 Uiso 1 1 calc R U . . .
C8 C 0.8881(3) 0.5297(3) 0.3735(3) 0.0662(14) Uani 1 1 d . . . . .
H8A H 0.9125 0.5309 0.4275 0.099 Uiso 1 1 calc R U . . .
H8B H 0.8152 0.4935 0.3568 0.099 Uiso 1 1 calc R U . . .
H8C H 0.9231 0.5042 0.3450 0.099 Uiso 1 1 calc R U . . .
C9 C 0.9157(3) 0.7494(3) 0.2633(3) 0.0466(10) Uani 1 1 d . . . . .
H9A H 0.8867 0.7752 0.2980 0.056 Uiso 1 1 calc R U . . .
H9B H 0.9899 0.7747 0.2848 0.056 Uiso 1 1 calc R U . . .
C10 C 0.8933(3) 0.7772(3) 0.1874(3) 0.0566(12) Uani 1 1 d . . . . .
H10A H 0.9221 0.8420 0.1941 0.085 Uiso 1 1 calc R U . . .
H10B H 0.9233 0.7535 0.1529 0.085 Uiso 1 1 calc R U . . .
H10C H 0.8199 0.7540 0.1662 0.085 Uiso 1 1 calc R U . . .
C11 C 0.3006(2) 0.8367(2) 0.1006(2) 0.0293(7) Uani 1 1 d . . . . .
C12 C 0.2891(3) 0.9124(3) 0.0817(3) 0.0475(11) Uani 1 1 d . . . . .
H12 H 0.3309 0.9481 0.0538 0.057 Uiso 1 1 calc R U . . .
C13 C 0.2163(3) 0.9362(3) 0.1036(3) 0.0553(12) Uani 1 1 d . . . . .
H13 H 0.2101 0.9888 0.0915 0.066 Uiso 1 1 calc R U . . .
C14 C 0.1533(3) 0.8841(3) 0.1425(2) 0.0447(10) Uani 1 1 d . . . . .
H14 H 0.1037 0.9005 0.1570 0.054 Uiso 1 1 calc R U . . .
C15 C 0.1630(3) 0.8081(3) 0.1602(2) 0.0391(9) Uani 1 1 d . . . . .
H15 H 0.1190 0.7711 0.1861 0.047 Uiso 1 1 calc R U . . .
C16 C 0.2375(2) 0.7853(2) 0.14010(19) 0.0311(8) Uani 1 1 d . . . . .
H16 H 0.2448 0.7337 0.1538 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4919(3) 0.9002(2) 0.0599(2) 0.0342(8) Uani 1 1 d . . . . .
H17A H 0.5379 0.8836 0.0358 0.041 Uiso 1 1 calc R U . . .
H17B H 0.4610 0.9311 0.0256 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5531(3) 0.9631(3) 0.1338(2) 0.0521(11) Uani 1 1 d . . . . .
H18A H 0.6052 1.0157 0.1241 0.078 Uiso 1 1 calc R U . . .
H18B H 0.5083 0.9810 0.1575 0.078 Uiso 1 1 calc R U . . .
H18C H 0.5853 0.9335 0.1677 0.078 Uiso 1 1 calc R U . . .
C19 C 0.3244(3) 0.7430(2) -0.02600(19) 0.0335(8) Uani 1 1 d . . . . .
H19A H 0.3023 0.7835 -0.0542 0.040 Uiso 1 1 calc R U . . .
H19B H 0.3708 0.7280 -0.0508 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2323(3) 0.6585(2) -0.0297(2) 0.0362(8) Uani 1 1 d . . . . .
H20A H 0.1983 0.6304 -0.0826 0.054 Uiso 1 1 calc R U . . .
H20B H 0.2540 0.6177 -0.0027 0.054 Uiso 1 1 calc R U . . .
H20C H 0.1855 0.6731 -0.0061 0.054 Uiso 1 1 calc R U . . .
C21 C 0.1198(4) 0.1671(3) 0.1530(2) 0.0289(16) Uiso 0.6 1 d G . P A 1
C22 C 0.0177(3) 0.1125(4) 0.1387(3) 0.044(2) Uiso 0.6 1 d G . P A 1
H22 H -0.0289 0.1137 0.0950 0.053 Uiso 0.6 1 calc R U P A 1
C23 C -0.0162(3) 0.0561(4) 0.1882(3) 0.056(2) Uiso 0.6 1 d G . P A 1
H23 H -0.0860 0.0188 0.1784 0.067 Uiso 0.6 1 calc R U P A 1
C24 C 0.0520(4) 0.0544(3) 0.2521(3) 0.0519(19) Uiso 0.6 1 d G . P A 1
H24 H 0.0288 0.0159 0.2860 0.062 Uiso 0.6 1 calc R U P A 1
C25 C 0.1541(3) 0.1090(3) 0.2665(2) 0.0514(18) Uiso 0.6 1 d G . P A 1
H25 H 0.2007 0.1078 0.3102 0.062 Uiso 0.6 1 calc R U P A 1
C26 C 0.1880(3) 0.1653(3) 0.2169(3) 0.0411(16) Uiso 0.6 1 d G . P A 1
H26 H 0.2578 0.2027 0.2267 0.049 Uiso 0.6 1 calc R U P A 1
C21A C 0.1131(5) 0.1833(5) 0.1653(4) 0.034(3) Uiso 0.4 1 d G . P A 2
C22A C 0.1766(4) 0.1899(5) 0.2350(4) 0.041(2) Uiso 0.4 1 d G . P A 2
H22A H 0.2459 0.2295 0.2473 0.050 Uiso 0.4 1 calc R U P A 2
C23A C 0.1388(5) 0.1386(5) 0.2866(3) 0.053(3) Uiso 0.4 1 d G . P A 2
H23A H 0.1822 0.1431 0.3342 0.063 Uiso 0.4 1 calc R U P A 2
C24A C 0.0375(5) 0.0807(5) 0.2685(4) 0.053(3) Uiso 0.4 1 d G . P A 2
H24A H 0.0116 0.0456 0.3038 0.063 Uiso 0.4 1 calc R U P A 2
C25A C -0.0261(4) 0.0741(5) 0.1989(4) 0.038(3) Uiso 0.4 1 d G . P A 2
H25A H -0.0953 0.0345 0.1865 0.046 Uiso 0.4 1 calc R U P A 2
C26A C 0.0118(5) 0.1254(6) 0.1473(3) 0.040(3) Uiso 0.4 1 d G . P A 2
H26A H -0.0316 0.1209 0.0997 0.048 Uiso 0.4 1 calc R U P A 2
C27 C 0.2104(3) 0.1809(3) 0.0318(3) 0.0549(11) Uani 1 1 d . . . . .
H27A H 0.2416 0.2179 -0.0032 0.066 Uiso 1 1 calc R U . . .
H27B H 0.2632 0.1662 0.0631 0.066 Uiso 1 1 calc R U . . .
C28 C 0.1290(4) 0.0969(3) -0.0141(3) 0.0749(15) Uani 1 1 d . . . . .
H28A H 0.1578 0.0671 -0.0451 0.112 Uiso 1 1 calc R U . . .
H28B H 0.0987 0.0581 0.0196 0.112 Uiso 1 1 calc R U . . .
H28C H 0.0770 0.1100 -0.0470 0.112 Uiso 1 1 calc R U . . .
C29 C 0.0674(3) 0.2622(3) 0.0352(3) 0.0562(13) Uani 1 1 d . . . . .
H29A H 0.0890 0.2894 -0.0076 0.067 Uiso 1 1 calc R U . . .
H29B H 0.0119 0.2031 0.0141 0.067 Uiso 1 1 calc R U . . .
C30 C 0.0288(4) 0.3187(4) 0.0767(4) 0.092(2) Uani 1 1 d . . . . .
H30A H -0.0279 0.3241 0.0419 0.138 Uiso 1 1 calc R U . . .
H30B H 0.0060 0.2914 0.1185 0.138 Uiso 1 1 calc R U . . .
H30C H 0.0831 0.3777 0.0967 0.138 Uiso 1 1 calc R U . . .
C31 C 0.5423(3) 0.9103(2) 0.37024(19) 0.0332(8) Uani 1 1 d . . . . .
C32 C 0.5818(4) 0.9918(3) 0.4188(2) 0.0592(13) Uani 1 1 d . . . . .
H32 H 0.6439 1.0095 0.4562 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5306(4) 1.0476(3) 0.4128(2) 0.0594(13) Uani 1 1 d . . . . .
H33 H 0.5574 1.1025 0.4466 0.071 Uiso 1 1 calc R U . . .
C34 C 0.4417(3) 1.0235(2) 0.3583(2) 0.0407(9) Uani 1 1 d . . . . .
H34 H 0.4067 1.0613 0.3548 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4036(3) 0.9451(2) 0.3090(2) 0.0410(9) Uani 1 1 d . . . . .
H35 H 0.3429 0.9291 0.2705 0.049 Uiso 1 1 calc R U . . .
C36 C 0.4536(3) 0.8882(2) 0.3150(2) 0.0353(8) Uani 1 1 d . . . . .
H36 H 0.4262 0.8336 0.2807 0.042 Uiso 1 1 calc R U . . .
C37 C 0.6072(4) 0.8173(3) 0.4787(2) 0.0571(13) Uani 1 1 d . . . . .
H37A H 0.6473 0.8758 0.5117 0.069 Uiso 1 1 calc R U . . .
H37B H 0.5381 0.7954 0.4861 0.069 Uiso 1 1 calc R U . . .
C38 C 0.6552(5) 0.7529(4) 0.5021(3) 0.093(2) Uani 1 1 d . . . . .
H38A H 0.6571 0.7482 0.5551 0.140 Uiso 1 1 calc R U . . .
H38B H 0.6149 0.6944 0.4702 0.140 Uiso 1 1 calc R U . . .
H38C H 0.7241 0.7749 0.4959 0.140 Uiso 1 1 calc R U . . .
C39 C 0.7335(3) 0.8965(3) 0.3827(3) 0.0606(13) Uani 1 1 d . . . . .
H39A H 0.7597 0.9505 0.4217 0.073 Uiso 1 1 calc R U . . .
H39B H 0.7737 0.8617 0.3977 0.073 Uiso 1 1 calc R U . . .
C40 C 0.7476(4) 0.9235(3) 0.3074(3) 0.0746(16) Uani 1 1 d . . . . .
H40A H 0.8195 0.9584 0.3123 0.112 Uiso 1 1 calc R U . . .
H40B H 0.7232 0.8704 0.2687 0.112 Uiso 1 1 calc R U . . .
H40C H 0.7092 0.9592 0.2926 0.112 Uiso 1 1 calc R U . . .
C41 C 0.6542(3) 0.2516(3) 0.2544(3) 0.0194(14) Uiso 0.5 1 d G . P B 1
C42 C 0.6656(3) 0.1795(3) 0.2819(3) 0.0431(19) Uiso 0.5 1 d G . P B 1
H42 H 0.6127 0.1382 0.2984 0.052 Uiso 0.5 1 calc R U P B 1
C43 C 0.7545(4) 0.1677(3) 0.2852(3) 0.054(2) Uiso 0.5 1 d G . P B 1
H43 H 0.7624 0.1183 0.3040 0.065 Uiso 0.5 1 calc R U P B 1
C44 C 0.8320(3) 0.2281(4) 0.2610(3) 0.046(2) Uiso 0.5 1 d G . P B 1
H44 H 0.8927 0.2200 0.2633 0.056 Uiso 0.5 1 calc R U P B 1
C45 C 0.8205(4) 0.3002(3) 0.2335(3) 0.048(2) Uiso 0.5 1 d G . P B 1
H45 H 0.8734 0.3415 0.2170 0.058 Uiso 0.5 1 calc R U P B 1
C46 C 0.7316(4) 0.3120(3) 0.2302(3) 0.0308(17) Uiso 0.5 1 d G . P B 1
H46 H 0.7238 0.3614 0.2115 0.037 Uiso 0.5 1 calc R U P B 1
C41A C 0.6852(7) 0.2706(6) 0.2409(5) 0.0363(18) Uiso 0.5 1 d . . P B 2
C42A C 0.6955(7) 0.1898(6) 0.2502(5) 0.049(2) Uiso 0.5 1 d . . P B 2
H42A H 0.6425 0.1418 0.2607 0.059 Uiso 0.5 1 calc R U P B 2
C43A C 0.7852(7) 0.1819(6) 0.2436(5) 0.051(2) Uiso 0.5 1 d . . P B 2
H43A H 0.7943 0.1291 0.2508 0.061 Uiso 0.5 1 calc R U P B 2
C44A C 0.8591(7) 0.2519(6) 0.2267(5) 0.059(2) Uiso 0.5 1 d . . P B 2
H44A H 0.9172 0.2445 0.2187 0.071 Uiso 0.5 1 calc R U P B 2
C45A C 0.8534(8) 0.3335(7) 0.2208(5) 0.056(2) Uiso 0.5 1 d . . P B 2
H45A H 0.9078 0.3822 0.2125 0.067 Uiso 0.5 1 calc R U P B 2
C46A C 0.7641(6) 0.3403(6) 0.2275(5) 0.0403(19) Uiso 0.5 1 d . . P B 2
H46A H 0.7574 0.3946 0.2228 0.048 Uiso 0.5 1 calc R U P B 2
C47 C 0.5182(5) 0.2595(4) 0.3408(4) 0.0373(14) Uiso 0.6 1 d . . P B 1
H47A H 0.4481 0.2541 0.3358 0.045 Uiso 0.6 1 calc R U P B 1
H47B H 0.5230 0.2050 0.3558 0.045 Uiso 0.6 1 calc R U P B 1
C47A C 0.5932(7) 0.2809(7) 0.3560(5) 0.041(2) Uiso 0.4 1 d . . P B 2
H47C H 0.6094 0.2296 0.3670 0.050 Uiso 0.4 1 calc R U P B 2
H47D H 0.6539 0.3360 0.3795 0.050 Uiso 0.4 1 calc R U P B 2
C48 C 0.5920(5) 0.3401(5) 0.3997(4) 0.0480(17) Uiso 0.6 1 d . . P B 1
H48A H 0.5760 0.3338 0.4486 0.072 Uiso 0.6 1 calc R U P B 1
H48B H 0.6611 0.3447 0.4042 0.072 Uiso 0.6 1 calc R U P B 1
H48C H 0.5865 0.3936 0.3842 0.072 Uiso 0.6 1 calc R U P B 1
C48A C 0.5048(8) 0.2792(7) 0.3863(6) 0.050(3) Uiso 0.4 1 d . . P B 2
H48D H 0.5221 0.2820 0.4412 0.074 Uiso 0.4 1 calc R U P B 2
H48E H 0.4897 0.3302 0.3749 0.074 Uiso 0.4 1 calc R U P B 2
H48F H 0.4454 0.2244 0.3624 0.074 Uiso 0.4 1 calc R U P B 2
C49 C 0.4530(4) 0.1696(3) 0.1962(3) 0.0543(12) Uani 1 1 d . . . . .
H49A H 0.4627 0.1204 0.2189 0.065 Uiso 1 1 calc R U . . .
H49B H 0.3863 0.1677 0.1994 0.065 Uiso 1 1 calc R U . . .
C50 C 0.4549(3) 0.1575(3) 0.1144(2) 0.0440(10) Uani 1 1 d . . . . .
H50A H 0.4011 0.1006 0.0873 0.066 Uiso 1 1 calc R U . . .
H50B H 0.4442 0.2056 0.0916 0.066 Uiso 1 1 calc R U . . .
H50C H 0.5205 0.1584 0.1111 0.066 Uiso 1 1 calc R U . . .
C51 C 0.2479(3) 0.5928(3) 0.4107(2) 0.0355(8) Uani 1 1 d . . . . .
C52 C 0.1760(3) 0.5801(3) 0.4526(2) 0.0436(10) Uani 1 1 d . . . . .
H52 H 0.1379 0.5221 0.4598 0.052 Uiso 1 1 calc R U . . .
C53 C 0.1597(3) 0.6511(3) 0.4836(2) 0.0442(10) Uani 1 1 d . . . . .
H53 H 0.1113 0.6415 0.5124 0.053 Uiso 1 1 calc R U . . .
C54 C 0.2130(3) 0.7349(3) 0.4731(2) 0.0422(10) Uani 1 1 d . . . . .
H54 H 0.2022 0.7834 0.4949 0.051 Uiso 1 1 calc R U . . .
C55 C 0.2826(3) 0.7490(3) 0.4305(2) 0.0390(9) Uani 1 1 d . . . . .
H55 H 0.3179 0.8069 0.4216 0.047 Uiso 1 1 calc R U . . .
C56 C 0.3011(3) 0.6790(2) 0.40082(19) 0.0329(8) Uani 1 1 d . . . . .
H56 H 0.3508 0.6897 0.3732 0.039 Uiso 1 1 calc R U . . .
C57 C 0.3373(5) 0.4715(4) 0.4462(3) 0.0324(13) Uiso 0.6 1 d . . P C 1
H57A H 0.3554 0.4244 0.4253 0.039 Uiso 0.6 1 calc R U P C 1
H57B H 0.4015 0.5225 0.4717 0.039 Uiso 0.6 1 calc R U P C 1
C57A C 0.3996(7) 0.5112(6) 0.4603(5) 0.037(2) Uiso 0.4 1 d . . P C 2
H57C H 0.4273 0.4690 0.4439 0.045 Uiso 0.4 1 calc R U P C 2
H57D H 0.4541 0.5715 0.4712 0.045 Uiso 0.4 1 calc R U P C 2
C58 C 0.2840(5) 0.4373(4) 0.5075(4) 0.0441(16) Uiso 0.6 1 d . . P C 1
H58A H 0.3286 0.4218 0.5457 0.066 Uiso 0.6 1 calc R U P C 1
H58B H 0.2679 0.4836 0.5313 0.066 Uiso 0.6 1 calc R U P C 1
H58C H 0.2215 0.3848 0.4846 0.066 Uiso 0.6 1 calc R U P C 1
C58A C 0.3682(8) 0.4900(7) 0.5322(6) 0.050(3) Uiso 0.4 1 d . . P C 2
H58D H 0.4268 0.4941 0.5713 0.075 Uiso 0.4 1 calc R U P C 2
H58E H 0.3422 0.5324 0.5496 0.075 Uiso 0.4 1 calc R U P C 2
H58F H 0.3153 0.4299 0.5222 0.075 Uiso 0.4 1 calc R U P C 2
C59 C 0.1395(6) 0.4062(5) 0.3388(4) 0.0425(16) Uiso 0.6 1 d . . P C 1
H59A H 0.1094 0.3983 0.3825 0.051 Uiso 0.6 1 calc R U P C 1
H59B H 0.0950 0.4202 0.2984 0.051 Uiso 0.6 1 calc R U P C 1
C59A C 0.1992(8) 0.4059(7) 0.3706(6) 0.050(3) Uiso 0.4 1 d . . P C 2
H59C H 0.2302 0.3628 0.3662 0.060 Uiso 0.4 1 calc R U P C 2
H59D H 0.1758 0.4034 0.4174 0.060 Uiso 0.4 1 calc R U P C 2
C60A C 0.1136(11) 0.3881(10) 0.3023(8) 0.072(4) Uiso 0.4 1 d . . P C 2
H60A H 0.0613 0.3287 0.2977 0.108 Uiso 0.4 1 calc R U P C 2
H60B H 0.0849 0.4321 0.3077 0.108 Uiso 0.4 1 calc R U P C 2
H60C H 0.1390 0.3919 0.2569 0.108 Uiso 0.4 1 calc R U P C 2
C60 C 0.1492(6) 0.3227(5) 0.3106(4) 0.0527(18) Uiso 0.6 1 d . . P C 1
H60D H 0.0823 0.2736 0.2951 0.079 Uiso 0.6 1 calc R U P C 1
H60E H 0.1787 0.3310 0.2673 0.079 Uiso 0.6 1 calc R U P C 1
H60F H 0.1931 0.3092 0.3510 0.079 Uiso 0.6 1 calc R U P C 1
C61 C -0.0146(4) 0.1236(4) 0.4921(3) 0.0770(15) Uiso 1 1 d . . . . .
H61A H -0.0279 0.0649 0.4640 0.092 Uiso 1 1 calc R U . . .
H61B H 0.0503 0.1440 0.5312 0.092 Uiso 1 1 calc R U . . .
C62 C -0.0076(5) 0.1875(4) 0.4393(4) 0.103(2) Uiso 1 1 d . . . . .
H62A H 0.0471 0.1923 0.4154 0.155 Uiso 1 1 calc R U . . .
H62B H -0.0717 0.1668 0.4003 0.155 Uiso 1 1 calc R U . . .
H62C H 0.0063 0.2457 0.4673 0.155 Uiso 1 1 calc R U . . .
C63 C -0.0996(3) 0.0638(3) 0.5830(3) 0.0530(11) Uiso 1 1 d . . . . .
H63A H -0.0334 0.0855 0.6208 0.064 Uiso 1 1 calc R U . . .
H63B H -0.1176 0.0017 0.5603 0.064 Uiso 1 1 calc R U . . .
C64 C -0.1787(4) 0.0689(3) 0.6202(3) 0.0607(12) Uiso 1 1 d . . . . .
H64A H -0.1839 0.0324 0.6597 0.091 Uiso 1 1 calc R U . . .
H64B H -0.1601 0.1305 0.6428 0.091 Uiso 1 1 calc R U . . .
H64C H -0.2440 0.0470 0.5825 0.091 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 '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'
P P 0.1251 0.1216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1509 0.1587 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2676 1.5734 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0143 0.0080 '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
S4 Cu1 S2 149.90(3) . .
S4 Cu1 S1 113.24(3) . .
S2 Cu1 S1 96.76(3) . .
S4 Cu1 Cu7 52.06(2) . .
S2 Cu1 Cu7 102.31(2) . .
S1 Cu1 Cu7 149.61(3) . .
S4 Cu1 Cu2 108.00(3) . .
S2 Cu1 Cu2 51.97(2) . .
S1 Cu1 Cu2 117.46(2) . .
Cu7 Cu1 Cu2 92.929(18) . .
S4 Cu1 Cu3 54.09(2) . .
S2 Cu1 Cu3 112.96(2) . .
S1 Cu1 Cu3 112.43(2) . .
Cu7 Cu1 Cu3 81.542(16) . .
Cu2 Cu1 Cu3 61.012(15) . .
S4 Cu1 Cu3 139.63(3) . 2_665
S2 Cu1 Cu3 57.96(2) . 2_665
S1 Cu1 Cu3 54.25(2) . 2_665
Cu7 Cu1 Cu3 155.39(2) . 2_665
Cu2 Cu1 Cu3 63.704(15) . 2_665
Cu3 Cu1 Cu3 92.614(16) . 2_665
S4 Cu1 Cu2 83.03(2) . 2_665
S2 Cu1 Cu2 116.97(2) . 2_665
S1 Cu1 Cu2 49.72(2) . 2_665
Cu7 Cu1 Cu2 134.269(18) . 2_665
Cu2 Cu1 Cu2 93.489(16) . 2_665
Cu3 Cu1 Cu2 62.728(14) . 2_665
Cu3 Cu1 Cu2 59.517(14) 2_665 2_665
S4 Cu1 Cu5 109.64(2) . .
S2 Cu1 Cu5 51.86(2) . .
S1 Cu1 Cu5 121.31(2) . .
Cu7 Cu1 Cu5 58.330(15) . .
Cu2 Cu1 Cu5 83.363(16) . .
Cu3 Cu1 Cu5 124.898(18) . .
Cu3 Cu1 Cu5 108.391(18) 2_665 .
Cu2 Cu1 Cu5 167.314(19) 2_665 .
S2 Cu2 S1 173.26(3) . 2_665
S2 Cu2 Cu11 127.73(3) . .
S1 Cu2 Cu11 58.99(2) 2_665 .
S2 Cu2 Cu8 56.04(2) . .
S1 Cu2 Cu8 130.66(3) 2_665 .
Cu11 Cu2 Cu8 71.732(16) . .
S2 Cu2 Cu1 57.79(2) . .
S1 Cu2 Cu1 116.62(3) 2_665 .
Cu11 Cu2 Cu1 148.45(2) . .
Cu8 Cu2 Cu1 103.540(18) . .
S2 Cu2 Cu3 117.54(3) . .
S1 Cu2 Cu3 56.89(2) 2_665 .
Cu11 Cu2 Cu3 106.425(18) . .
Cu8 Cu2 Cu3 146.27(2) . .
Cu1 Cu2 Cu3 59.774(15) . .
S2 Cu2 Cu1 114.48(3) . 2_665
S1 Cu2 Cu1 59.96(2) 2_665 2_665
Cu11 Cu2 Cu1 111.558(18) . 2_665
Cu8 Cu2 Cu1 154.05(2) . 2_665
Cu1 Cu2 Cu1 86.512(16) . 2_665
Cu3 Cu2 Cu1 59.180(14) . 2_665
S2 Cu2 Cu3 57.31(2) . 2_665
S1 Cu2 Cu3 117.16(3) 2_665 2_665
Cu11 Cu2 Cu3 152.73(2) . 2_665
Cu8 Cu2 Cu3 107.470(18) . 2_665
Cu1 Cu2 Cu3 58.819(15) . 2_665
Cu3 Cu2 Cu3 89.125(16) . 2_665
Cu1 Cu2 Cu3 57.225(14) 2_665 2_665
S2 Cu2 Cu10 133.82(3) . .
S1 Cu2 Cu10 47.73(2) 2_665 .
Cu11 Cu2 Cu10 56.286(15) . .
Cu8 Cu2 Cu10 102.907(18) . .
Cu1 Cu2 Cu10 96.440(18) . .
Cu3 Cu2 Cu10 55.298(14) . .
Cu1 Cu2 Cu10 99.576(15) 2_665 .
Cu3 Cu2 Cu10 144.372(17) 2_665 .
S4 Cu3 S1 149.36(3) . 2_665
S4 Cu3 S2 111.99(3) . 2_665
S1 Cu3 S2 98.24(3) 2_665 2_665
S4 Cu3 Cu10 101.98(3) . .
S1 Cu3 Cu10 51.75(2) 2_665 .
S2 Cu3 Cu10 141.76(2) 2_665 .
S4 Cu3 Cu1 55.52(2) . .
S1 Cu3 Cu1 110.68(2) 2_665 .
S2 Cu3 Cu1 109.05(2) 2_665 .
Cu10 Cu3 Cu1 104.346(18) . .
S4 Cu3 Cu1 136.25(3) . 2_665
S1 Cu3 Cu1 59.36(2) 2_665 2_665
S2 Cu3 Cu1 54.80(2) 2_665 2_665
Cu10 Cu3 Cu1 109.885(18) . 2_665
Cu1 Cu3 Cu1 87.387(16) . 2_665
S4 Cu3 Cu2 107.65(2) . .
S1 Cu3 Cu2 51.50(2) 2_665 .
S2 Cu3 Cu2 115.62(2) 2_665 .
Cu10 Cu3 Cu2 67.335(15) . .
Cu1 Cu3 Cu2 59.214(14) . .
Cu1 Cu3 Cu2 61.306(15) 2_665 .
S4 Cu3 Cu2 82.16(2) . 2_665
S1 Cu3 Cu2 116.35(3) 2_665 2_665
S2 Cu3 Cu2 49.05(2) 2_665 2_665
Cu10 Cu3 Cu2 158.122(18) . 2_665
Cu1 Cu3 Cu2 60.047(15) . 2_665
Cu1 Cu3 Cu2 57.478(14) 2_665 2_665
Cu2 Cu3 Cu2 90.876(16) . 2_665
S4 Cu3 Cu4 53.71(2) . .
S1 Cu3 Cu4 107.77(2) 2_665 .
S2 Cu3 Cu4 134.41(2) 2_665 .
Cu10 Cu3 Cu4 57.073(14) . .
Cu1 Cu3 Cu4 96.088(16) . .
Cu1 Cu3 Cu4 166.952(19) 2_665 .
Cu2 Cu3 Cu4 109.880(18) . .
Cu2 Cu3 Cu4 134.775(18) 2_665 .
P2 Cu4 S5 114.62(3) . .
P2 Cu4 S4 103.68(3) . .
S5 Cu4 S4 141.39(3) . .
P2 Cu4 Cu10 125.90(3) . .
S5 Cu4 Cu10 52.54(2) . .
S4 Cu4 Cu10 100.94(2) . .
P2 Cu4 Cu7 146.00(3) . .
S5 Cu4 Cu7 94.56(2) . .
S4 Cu4 Cu7 51.47(2) . .
Cu10 Cu4 Cu7 85.241(17) . .
P2 Cu4 Cu3 105.37(3) . .
S5 Cu4 Cu3 110.43(3) . .
S4 Cu4 Cu3 51.63(2) . .
Cu10 Cu4 Cu3 57.897(15) . .
Cu7 Cu4 Cu3 78.230(15) . .
P2 Cu4 Cu12 135.20(3) . .
S5 Cu4 Cu12 48.47(2) . .
S4 Cu4 Cu12 105.77(2) . .
Cu10 Cu4 Cu12 80.132(15) . .
Cu7 Cu4 Cu12 54.796(13) . .
Cu3 Cu4 Cu12 119.352(17) . .
S2 Cu5 P1 123.39(3) . .
S2 Cu5 S3 142.02(3) . .
P1 Cu5 S3 94.59(3) . .
S2 Cu5 Cu7 104.96(2) . .
P1 Cu5 Cu7 114.78(3) . .
S3 Cu5 Cu7 52.13(2) . .
S2 Cu5 Cu9 95.68(2) . .
P1 Cu5 Cu9 135.58(3) . .
S3 Cu5 Cu9 49.73(2) . .
Cu7 Cu5 Cu9 67.528(15) . .
S2 Cu5 Cu1 55.35(2) . .
P1 Cu5 Cu1 117.52(3) . .
S3 Cu5 Cu1 110.00(2) . .
Cu7 Cu5 Cu1 57.955(14) . .
Cu9 Cu5 Cu1 101.249(17) . .
S2 Cu5 Cu8 49.72(2) . .
P1 Cu5 Cu8 137.80(3) . .
S3 Cu5 Cu8 102.88(3) . .
Cu7 Cu5 Cu8 106.186(18) . .
Cu9 Cu5 Cu8 53.836(14) . .
Cu1 Cu5 Cu8 92.185(15) . .
P6 Cu6 S5 117.14(4) . .
P6 Cu6 S6 104.76(4) . .
S5 Cu6 S6 138.02(3) . .
P6 Cu6 Cu9 128.42(4) . .
S5 Cu6 Cu9 95.92(2) . .
S6 Cu6 Cu9 52.55(2) . .
P6 Cu6 Cu10 149.23(4) . .
S5 Cu6 Cu10 52.19(2) . .
S6 Cu6 Cu10 92.39(2) . .
Cu9 Cu6 Cu10 82.274(17) . .
P6 Cu6 Cu12 116.60(4) . .
S5 Cu6 Cu12 48.07(2) . .
S6 Cu6 Cu12 110.86(3) . .
Cu9 Cu6 Cu12 58.314(15) . .
Cu10 Cu6 Cu12 79.085(16) . .
P6 Cu6 Cu11 121.72(4) . .
S5 Cu6 Cu11 106.90(3) . .
S6 Cu6 Cu11 47.00(2) . .
Cu9 Cu6 Cu11 79.023(15) . .
Cu10 Cu6 Cu11 54.901(14) . .
Cu12 Cu6 Cu11 121.069(17) . .
S4 Cu7 S3 173.91(4) . .
S4 Cu7 Cu12 126.24(3) . .
S3 Cu7 Cu12 57.82(2) . .
S4 Cu7 Cu1 57.29(2) . .
S3 Cu7 Cu1 121.95(3) . .
Cu12 Cu7 Cu1 151.09(2) . .
S4 Cu7 Cu5 120.08(3) . .
S3 Cu7 Cu5 58.35(2) . .
Cu12 Cu7 Cu5 110.072(19) . .
Cu1 Cu7 Cu5 63.715(15) . .
S4 Cu7 Cu4 57.46(2) . .
S3 Cu7 Cu4 127.19(3) . .
Cu12 Cu7 Cu4 69.522(16) . .
Cu1 Cu7 Cu4 101.748(17) . .
Cu5 Cu7 Cu4 150.61(2) . .
S4 Cu7 Cu9 138.52(3) . .
S3 Cu7 Cu9 46.71(2) . .
Cu12 Cu7 Cu9 58.917(15) . .
Cu1 Cu7 Cu9 98.685(18) . .
Cu5 Cu7 Cu9 57.947(15) . .
Cu4 Cu7 Cu9 102.927(17) . .
P5 Cu8 S2 115.81(4) . .
P5 Cu8 S6 105.05(4) . .
S2 Cu8 S6 139.08(3) . .
P5 Cu8 Cu9 131.39(3) . .
S2 Cu8 Cu9 98.11(3) . .
S6 Cu8 Cu9 52.56(2) . .
P5 Cu8 Cu2 142.36(4) . .
S2 Cu8 Cu2 52.53(2) . .
S6 Cu8 Cu2 93.16(2) . .
Cu9 Cu8 Cu2 85.790(18) . .
P5 Cu8 Cu5 122.65(4) . .
S2 Cu8 Cu5 48.57(2) . .
S6 Cu8 Cu5 110.22(3) . .
Cu9 Cu8 Cu5 57.725(15) . .
Cu2 Cu8 Cu5 78.871(15) . .
S3 Cu9 S6 173.04(3) . .
S3 Cu9 Cu6 123.43(3) . .
S6 Cu9 Cu6 57.63(2) . .
S3 Cu9 Cu8 124.22(3) . .
S6 Cu9 Cu8 57.57(2) . .
Cu6 Cu9 Cu8 110.012(19) . .
S3 Cu9 Cu5 56.82(2) . .
S6 Cu9 Cu5 125.91(3) . .
Cu6 Cu9 Cu5 153.60(2) . .
Cu8 Cu9 Cu5 68.439(16) . .
S3 Cu9 Cu12 55.46(2) . .
S6 Cu9 Cu12 126.02(3) . .
Cu6 Cu9 Cu12 68.402(15) . .
Cu8 Cu9 Cu12 157.52(2) . .
Cu5 Cu9 Cu12 102.617(18) . .
S3 Cu9 Cu7 47.77(2) . .
S6 Cu9 Cu7 139.17(3) . .
Cu6 Cu9 Cu7 104.208(17) . .
Cu8 Cu9 Cu7 107.380(19) . .
Cu5 Cu9 Cu7 54.525(13) . .
Cu12 Cu9 Cu7 53.958(14) . .
S5 Cu10 S1 170.02(3) . 2_665
S5 Cu10 Cu4 56.97(2) . .
S1 Cu10 Cu4 121.85(3) 2_665 .
S5 Cu10 Cu3 121.98(3) . .
S1 Cu10 Cu3 58.20(2) 2_665 .
Cu4 Cu10 Cu3 65.030(15) . .
S5 Cu10 Cu6 55.94(2) . .
S1 Cu10 Cu6 129.23(3) 2_665 .
Cu4 Cu10 Cu6 106.994(18) . .
Cu3 Cu10 Cu6 153.04(2) . .
S5 Cu10 Cu11 126.13(3) . .
S1 Cu10 Cu11 58.94(2) 2_665 .
Cu4 Cu10 Cu11 160.07(2) . .
Cu3 Cu10 Cu11 107.804(18) . .
Cu6 Cu10 Cu11 70.474(16) . .
S5 Cu10 Cu2 141.22(3) . .
S1 Cu10 Cu2 48.44(2) 2_665 .
Cu4 Cu10 Cu2 108.299(18) . .
Cu3 Cu10 Cu2 57.367(14) . .
Cu6 Cu10 Cu2 105.821(16) . .
Cu11 Cu10 Cu2 55.737(14) . .
S6 Cu11 P3 126.09(4) . .
S6 Cu11 S1 137.57(3) . 2_665
P3 Cu11 S1 96.19(3) . 2_665
S6 Cu11 Cu2 95.77(3) . .
P3 Cu11 Cu2 122.60(3) . .
S1 Cu11 Cu2 52.01(2) 2_665 .
S6 Cu11 Cu10 94.40(3) . .
P3 Cu11 Cu10 132.62(3) . .
S1 Cu11 Cu10 51.16(2) 2_665 .
Cu2 Cu11 Cu10 67.977(15) . .
S6 Cu11 Cu6 49.72(2) . .
P3 Cu11 Cu6 133.11(3) . .
S1 Cu11 Cu6 105.67(2) 2_665 .
Cu2 Cu11 Cu6 103.302(18) . .
Cu10 Cu11 Cu6 54.626(14) . .
S5 Cu12 P4 122.24(3) . .
S5 Cu12 S3 135.94(3) . .
P4 Cu12 S3 101.68(3) . .
S5 Cu12 Cu7 96.60(3) . .
P4 Cu12 Cu7 121.62(3) . .
S3 Cu12 Cu7 52.51(2) . .
S5 Cu12 Cu9 92.46(3) . .
P4 Cu12 Cu9 139.80(3) . .
S3 Cu12 Cu9 49.39(2) . .
Cu7 Cu12 Cu9 67.125(15) . .
S5 Cu12 Cu4 49.98(2) . .
P4 Cu12 Cu4 117.91(3) . .
S3 Cu12 Cu4 108.09(2) . .
Cu7 Cu12 Cu4 55.682(14) . .
Cu9 Cu12 Cu4 99.459(16) . .
S5 Cu12 Cu6 49.07(2) . .
P4 Cu12 Cu6 135.42(3) . .
S3 Cu12 Cu6 102.38(3) . .
Cu7 Cu12 Cu6 102.797(18) . .
Cu9 Cu12 Cu6 53.284(15) . .
Cu4 Cu12 Cu6 89.011(15) . .
Cu10 S1 Cu2 83.83(3) 2_665 2_665
Cu10 S1 Cu3 70.05(3) 2_665 2_665
Cu2 S1 Cu3 71.61(3) 2_665 2_665
Cu10 S1 Cu11 69.90(3) 2_665 2_665
Cu2 S1 Cu11 68.99(2) 2_665 2_665
Cu3 S1 Cu11 125.67(3) 2_665 2_665
Cu10 S1 Cu1 134.35(4) 2_665 .
Cu2 S1 Cu1 70.32(2) 2_665 .
Cu3 S1 Cu1 66.38(2) 2_665 .
Cu11 S1 Cu1 128.32(3) 2_665 .
Cu2 S2 Cu5 106.51(3) . .
Cu2 S2 Cu8 71.43(3) . .
Cu5 S2 Cu8 81.70(3) . .
Cu2 S2 Cu1 70.24(2) . .
Cu5 S2 Cu1 72.79(3) . .
Cu8 S2 Cu1 124.64(3) . .
Cu2 S2 Cu3 73.63(2) . 2_665
Cu5 S2 Cu3 137.33(4) . 2_665
Cu8 S2 Cu3 133.98(4) . 2_665
Cu1 S2 Cu3 67.24(2) . 2_665
Cu9 S3 Cu7 85.53(3) . .
Cu9 S3 Cu12 75.14(3) . .
Cu7 S3 Cu12 69.66(3) . .
Cu9 S3 Cu5 73.45(3) . .
Cu7 S3 Cu5 69.52(3) . .
Cu12 S3 Cu5 129.61(4) . .
Cu7 S4 Cu3 100.71(3) . .
Cu7 S4 Cu1 70.65(2) . .
Cu3 S4 Cu1 70.39(3) . .
Cu7 S4 Cu4 71.07(3) . .
Cu3 S4 Cu4 74.66(3) . .
Cu1 S4 Cu4 120.96(3) . .
Cu10 S5 Cu12 108.34(3) . .
Cu10 S5 Cu6 71.87(3) . .
Cu12 S5 Cu6 82.86(3) . .
Cu10 S5 Cu4 70.49(3) . .
Cu12 S5 Cu4 81.55(3) . .
Cu6 S5 Cu4 131.83(4) . .
Cu9 S6 Cu11 108.64(3) . .
Cu9 S6 Cu8 69.88(3) . .
Cu11 S6 Cu8 84.67(3) . .
Cu9 S6 Cu6 69.83(3) . .
Cu11 S6 Cu6 83.27(3) . .
Cu8 S6 Cu6 131.27(4) . .
C1 P1 C7 105.21(16) . .
C1 P1 C9 101.87(16) . .
C7 P1 C9 100.9(2) . .
C1 P1 Cu5 122.31(11) . .
C7 P1 Cu5 112.82(13) . .
C9 P1 Cu5 111.21(13) . .
C17 P2 C19 103.17(16) . .
C17 P2 C11 104.81(16) . .
C19 P2 C11 101.74(16) . .
C17 P2 Cu4 113.37(12) . .
C19 P2 Cu4 108.76(12) . .
C11 P2 Cu4 122.78(11) . .
C29 P3 C21 107.0(2) . .
C29 P3 C27 104.7(2) . .
C21 P3 C27 99.1(2) . .
C29 P3 C21A 103.0(3) . .
C27 P3 C21A 111.0(3) . .
C29 P3 Cu11 114.67(15) . .
C21 P3 Cu11 121.50(16) . .
C27 P3 Cu11 107.50(14) . .
C21A P3 Cu11 115.5(2) . .
C31 P4 C39 103.55(19) . .
C31 P4 C37 101.49(17) . .
C39 P4 C37 102.2(2) . .
C31 P4 Cu12 119.13(12) . .
C39 P4 Cu12 113.27(15) . .
C37 P4 Cu12 115.06(15) . .
C41 P5 C49 99.8(2) . .
C41 P5 C47 106.4(3) . .
C49 P5 C47 94.8(2) . .
C49 P5 C47A 115.3(3) . .
C49 P5 C41A 105.9(3) . .
C47A P5 C41A 89.2(4) . .
C41 P5 Cu8 127.77(19) . .
C49 P5 Cu8 111.06(14) . .
C47 P5 Cu8 111.5(2) . .
C47A P5 Cu8 118.8(3) . .
C41A P5 Cu8 114.0(2) . .
C59A P6 C51 114.6(4) . .
C57 P6 C51 105.7(2) . .
C57 P6 C59 102.0(3) . .
C51 P6 C59 99.9(2) . .
C59A P6 C57A 97.8(5) . .
C51 P6 C57A 100.3(3) . .
C59A P6 Cu6 118.4(4) . .
C57 P6 Cu6 114.3(2) . .
C51 P6 Cu6 119.33(12) . .
C59 P6 Cu6 113.3(2) . .
C57A P6 Cu6 99.8(3) . .
C63 O1 C61 113.6(3) . .
C6 C1 C2 118.5(3) . .
C6 C1 P1 124.0(3) . .
C2 C1 P1 117.5(2) . .
C3 C2 C1 120.5(3) . .
C2 C3 C4 120.4(3) . .
C5 C4 C3 119.7(3) . .
C4 C5 C6 120.2(3) . .
C5 C6 C1 120.7(3) . .
C8 C7 P1 113.0(3) . .
C10 C9 P1 114.5(3) . .
C16 C11 C12 118.5(3) . .
C16 C11 P2 118.7(2) . .
C12 C11 P2 122.8(3) . .
C11 C12 C13 120.2(4) . .
C14 C13 C12 120.7(3) . .
C13 C14 C15 119.4(4) . .
C14 C15 C16 120.0(4) . .
C11 C16 C15 121.1(3) . .
C18 C17 P2 113.1(3) . .
C20 C19 P2 112.0(2) . .
C22 C21 C26 120.0 . .
C22 C21 P3 124.1(3) . .
C26 C21 P3 115.7(3) . .
C21 C22 C23 120.0 . .
C24 C23 C22 120.0 . .
C23 C24 C25 120.0 . .
C26 C25 C24 120.0 . .
C25 C26 C21 120.0 . .
C22A C21A C26A 120.0 . .
C22A C21A P3 117.3(4) . .
C26A C21A P3 122.5(4) . .
C23A C22A C21A 120.0 . .
C22A C23A C24A 120.0 . .
C23A C24A C25A 120.0 . .
C26A C25A C24A 120.0 . .
C25A C26A C21A 120.0 . .
C28 C27 P3 116.9(4) . .
C30 C29 P3 112.3(3) . .
C36 C31 C32 118.1(3) . .
C36 C31 P4 119.0(3) . .
C32 C31 P4 122.8(3) . .
C33 C32 C31 120.4(4) . .
C34 C33 C32 120.3(4) . .
C35 C34 C33 119.9(4) . .
C34 C35 C36 120.3(4) . .
C31 C36 C35 120.9(3) . .
C38 C37 P4 112.5(3) . .
C40 C39 P4 112.8(3) . .
C42 C41 C46 120.0 . .
C42 C41 P5 125.0(3) . .
C46 C41 P5 115.0(3) . .
C43 C42 C41 120.0 . .
C42 C43 C44 120.0 . .
C43 C44 C45 120.0 . .
C46 C45 C44 120.0 . .
C45 C46 C41 120.0 . .
C46A C41A C42A 119.5(8) . .
C46A C41A P5 124.0(6) . .
C42A C41A P5 116.5(7) . .
C43A C42A C41A 119.2(8) . .
C44A C43A C42A 118.8(8) . .
C43A C44A C45A 123.3(9) . .
C46A C45A C44A 117.0(9) . .
C41A C46A C45A 122.0(8) . .
C48 C47 P5 107.5(5) . .
C48A C47A P5 106.3(7) . .
C50 C49 P5 111.1(3) . .
C56 C51 C52 117.5(3) . .
C56 C51 P6 118.2(3) . .
C52 C51 P6 124.3(3) . .
C53 C52 C51 120.9(4) . .
C54 C53 C52 120.4(4) . .
C53 C54 C55 119.9(4) . .
C56 C55 C54 120.1(4) . .
C55 C56 C51 121.2(3) . .
C58 C57 P6 120.7(4) . .
C58A C57A P6 113.2(7) . .
C60 C59 P6 108.2(5) . .
C60A C59A P6 103.2(8) . .
O1 C61 C62 109.7(5) . .
O1 C63 C64 108.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S4 2.3169(8) .
Cu1 S2 2.3668(8) .
Cu1 S1 2.5083(9) .
Cu1 Cu7 2.5982(6) .
Cu1 Cu2 2.6324(6) .
Cu1 Cu3 2.6477(5) .
Cu1 Cu3 2.6710(6) 2_665
Cu1 Cu2 2.7284(6) 2_665
Cu1 Cu5 2.7483(6) .
Cu2 S2 2.2034(8) .
Cu2 S1 2.2106(8) 2_665
Cu2 Cu11 2.6184(6) .
Cu2 Cu8 2.6315(5) .
Cu2 Cu3 2.6803(5) .
Cu2 Cu1 2.7284(6) 2_665
Cu2 Cu3 2.7990(6) 2_665
Cu2 Cu10 2.9370(6) .
Cu3 S4 2.2767(8) .
Cu3 S1 2.3659(8) 2_665
Cu3 S2 2.4553(8) 2_665
Cu3 Cu10 2.6167(6) .
Cu3 Cu1 2.6711(6) 2_665
Cu3 Cu2 2.7989(6) 2_665
Cu3 Cu4 2.8003(6) .
Cu4 P2 2.2789(9) .
Cu4 S5 2.3062(9) .
Cu4 S4 2.3403(8) .
Cu4 Cu10 2.5928(6) .
Cu4 Cu7 2.6259(5) .
Cu4 Cu12 2.9785(6) .
Cu5 S2 2.2630(9) .
Cu5 P1 2.2644(9) .
Cu5 S3 2.3705(9) .
Cu5 Cu7 2.6088(5) .
Cu5 Cu9 2.7151(6) .
Cu5 Cu8 2.9865(6) .
Cu6 P6 2.2712(11) .
Cu6 S5 2.2894(9) .
Cu6 S6 2.3322(9) .
Cu6 Cu9 2.5920(6) .
Cu6 Cu10 2.6264(6) .
Cu6 Cu12 3.0065(6) .
Cu6 Cu11 3.0358(6) .
Cu7 S4 2.1717(8) .
Cu7 S3 2.1984(9) .
Cu7 Cu12 2.5979(6) .
Cu7 Cu9 2.9602(6) .
Cu8 P5 2.2680(10) .
Cu8 S2 2.3026(8) .
Cu8 S6 2.3304(9) .
Cu8 Cu9 2.5925(6) .
Cu9 S3 2.1613(9) .
Cu9 S6 2.1922(9) .
Cu9 Cu12 2.7516(6) .
Cu10 S5 2.1835(9) .
Cu10 S1 2.1860(9) 2_665
Cu10 Cu11 2.6354(6) .
Cu11 S6 2.2358(9) .
Cu11 P3 2.2600(10) .
Cu11 S1 2.4040(8) 2_665
Cu12 S5 2.2542(8) .
Cu12 P4 2.2680(10) .
Cu12 S3 2.3450(8) .
S1 Cu10 2.1859(9) 2_665
S1 Cu2 2.2107(8) 2_665
S1 Cu3 2.3659(8) 2_665
S1 Cu11 2.4040(8) 2_665
S2 Cu3 2.4552(8) 2_665
P1 C1 1.822(3) .
P1 C7 1.833(4) .
P1 C9 1.841(4) .
P2 C17 1.830(3) .
P2 C19 1.832(4) .
P2 C11 1.836(3) .
P3 C29 1.811(4) .
P3 C21 1.830(4) .
P3 C27 1.865(5) .
P3 C21A 1.894(5) .
P4 C31 1.830(4) .
P4 C39 1.843(5) .
P4 C37 1.845(4) .
P5 C41 1.679(4) .
P5 C49 1.832(5) .
P5 C47 1.865(7) .
P5 C47A 1.912(10) .
P5 C41A 2.032(9) .
P6 C59A 1.611(11) .
P6 C57 1.739(6) .
P6 C51 1.824(4) .
P6 C59 2.000(7) .
P6 C57A 2.146(9) .
O1 C63 1.404(5) .
O1 C61 1.417(6) .
C1 C6 1.397(4) .
C1 C2 1.395(5) .
C2 C3 1.382(5) .
C3 C4 1.392(5) .
C4 C5 1.376(5) .
C5 C6 1.388(5) .
C7 C8 1.524(6) .
C9 C10 1.516(6) .
C11 C16 1.381(5) .
C11 C12 1.391(5) .
C12 C13 1.397(6) .
C13 C14 1.378(6) .
C14 C15 1.378(5) .
C15 C16 1.397(5) .
C17 C18 1.515(5) .
C19 C20 1.525(5) .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C21A C22A 1.3900 .
C21A C26A 1.3900 .
C22A C23A 1.3900 .
C23A C24A 1.3900 .
C24A C25A 1.3900 .
C25A C26A 1.3900 .
C27 C28 1.489(6) .
C29 C30 1.500(7) .
C31 C36 1.381(5) .
C31 C32 1.397(5) .
C32 C33 1.396(6) .
C33 C34 1.372(6) .
C34 C35 1.365(5) .
C35 C36 1.399(5) .
C37 C38 1.531(5) .
C39 C40 1.521(7) .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C41A C46A 1.380(12) .
C41A C42A 1.422(11) .
C42A C43A 1.409(12) .
C43A C44A 1.372(12) .
C44A C45A 1.399(13) .
C45A C46A 1.395(12) .
C47 C48 1.521(9) .
C47A C48A 1.517(14) .
C49 C50 1.507(6) .
C51 C56 1.395(5) .
C51 C52 1.403(5) .
C52 C53 1.388(5) .
C53 C54 1.368(6) .
C54 C55 1.383(5) .
C55 C56 1.383(5) .
C57 C58 1.533(9) .
C57A C58A 1.514(13) .
C59 C60 1.504(10) .
C59A C60A 1.503(17) .
C61 C62 1.485(7) .
C63 C64 1.497(6) .
