#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:49:19 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231701 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/62/4346271.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_4346271
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_sum            'C120 H180 Cu24 P12 S12'
_chemical_formula_weight         3903.95
_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                114.897(4)
_cell_angle_beta                 91.888(4)
_cell_angle_gamma                110.200(4)
_cell_formula_units_Z            1
_cell_length_a                   14.807(6)
_cell_length_b                   16.715(7)
_cell_length_c                   18.188(7)
_cell_measurement_temperature    150(2)
_cell_volume                     3747(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.751
_diffrn_measured_fraction_theta_max 0.946
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.751
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22366
_diffrn_reflns_point_group_measured_fraction_full 0.751
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_min         2.986
_exptl_absorpt_coefficient_mu    5.120
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_F_000             1968
_refine_diff_density_max         1.245
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         10194
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0604
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7872
_reflns_number_total             10194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01146_si_002.cif
_cod_data_source_block           6b
_cod_database_code               4346271
_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 0.07944(6) 0.94158(6) 0.02416(6) 0.0426(3) Uani 1 1 d . . . . .
Cu2 Cu -0.06922(6) 0.98584(6) 0.07747(5) 0.0437(3) Uani 1 1 d . . . . .
Cu3 Cu 0.12660(7) 0.89784(6) 0.14851(6) 0.0494(3) Uani 1 1 d . . . . .
Cu4 Cu 0.09404(6) 1.12311(6) 0.08944(6) 0.0456(3) Uani 1 1 d . . . . .
Cu5 Cu 0.10098(7) 1.27149(6) 0.22464(6) 0.0536(3) Uani 1 1 d . . . . .
Cu6 Cu 0.00591(7) 0.98412(6) 0.20643(6) 0.0494(3) Uani 1 1 d . . . . .
Cu7 Cu -0.06120(7) 1.11629(6) 0.23545(6) 0.0503(3) Uani 1 1 d . . . . .
Cu8 Cu 0.14895(7) 1.03998(7) 0.32500(6) 0.0549(3) Uani 1 1 d . . . . .
Cu9 Cu 0.23148(7) 1.05719(6) 0.14616(6) 0.0484(3) Uani 1 1 d . . . . .
Cu10 Cu 0.31141(7) 1.18548(6) 0.30009(7) 0.0584(3) Uani 1 1 d . . . . .
Cu11 Cu 0.13755(7) 1.18589(7) 0.30223(6) 0.0555(3) Uani 1 1 d . . . . .
Cu12 Cu 0.28113(8) 1.23189(7) 0.15567(7) 0.0606(3) Uani 1 1 d . . . . .
S1 S 0.03581(14) 0.84945(12) -0.12786(11) 0.0436(5) Uani 1 1 d . . . . .
S2 S 0.26289(14) 1.02360(13) 0.24552(13) 0.0501(5) Uani 1 1 d . . . . .
S3 S -0.02778(13) 0.86718(12) 0.08306(12) 0.0449(5) Uani 1 1 d . . . . .
S4 S 0.21156(13) 1.07882(13) 0.03783(12) 0.0457(5) Uani 1 1 d . . . . .
S5 S 0.02245(16) 1.09372(15) 0.33349(13) 0.0568(5) Uani 1 1 d . . . . .
S6 S 0.25597(16) 1.29417(13) 0.28465(14) 0.0597(6) Uani 1 1 d . . . . .
P1 P -0.20465(18) 1.08894(18) 0.27885(15) 0.0656(6) Uani 1 1 d . . . . .
P2 P 0.13228(17) 0.95260(15) 0.39594(14) 0.0559(6) Uani 1 1 d . . . . .
P3 P 0.1059(2) 1.42183(15) 0.28867(19) 0.0778(8) Uani 1 1 d . . . . .
P4 P 0.1459(2) 0.75662(17) 0.08440(18) 0.0754(8) Uani 1 1 d . . . . .
P5 P 0.4457(2) 1.28008(18) 0.4033(2) 0.0912(10) Uani 1 1 d . . . . .
P6 P 0.3893(3) 1.3149(3) 0.1028(3) 0.1313(15) Uani 1 1 d . . . . .
C1 C -0.3108(8) 1.0940(10) 0.2211(7) 0.047(4) Uiso 0.5 1 d G . P A 1
C2 C -0.3095(9) 1.0904(11) 0.1434(8) 0.072(5) Uiso 0.5 1 d G . P A 1
H2 H -0.2524 1.0920 0.1207 0.086 Uiso 0.5 1 calc R U P A 1
C3 C -0.3917(12) 1.0846(12) 0.0989(8) 0.121(9) Uiso 0.5 1 d G . P A 1
H3 H -0.3908 1.0822 0.0458 0.145 Uiso 0.5 1 calc R U P A 1
C4 C -0.4752(10) 1.0823(12) 0.1321(10) 0.102(8) Uiso 0.5 1 d G . P A 1
H4 H -0.5314 1.0783 0.1017 0.122 Uiso 0.5 1 calc R U P A 1
C5 C -0.4765(8) 1.0859(12) 0.2098(9) 0.083(6) Uiso 0.5 1 d G . P A 1
H5 H -0.5336 1.0843 0.2325 0.099 Uiso 0.5 1 calc R U P A 1
C6 C -0.3943(10) 1.0917(11) 0.2543(7) 0.069(6) Uiso 0.5 1 d G . P A 1
H6 H -0.3952 1.0942 0.3074 0.083 Uiso 0.5 1 calc R U P A 1
C1A C -0.3198(10) 1.0652(10) 0.2238(7) 0.054(5) Uiso 0.5 1 d G . P A 2
C2A C -0.3248(8) 1.0450(10) 0.1410(8) 0.058(4) Uiso 0.5 1 d G . P A 2
H2A H -0.2695 1.0416 0.1167 0.070 Uiso 0.5 1 calc R U P A 2
C3A C -0.4105(9) 1.0297(10) 0.0939(7) 0.075(5) Uiso 0.5 1 d G . P A 2
H3A H -0.4139 1.0159 0.0373 0.090 Uiso 0.5 1 calc R U P A 2
C4A C -0.4913(8) 1.0346(11) 0.1295(10) 0.078(6) Uiso 0.5 1 d G . P A 2
H4A H -0.5499 1.0242 0.0973 0.094 Uiso 0.5 1 calc R U P A 2
C5A C -0.4864(10) 1.0548(14) 0.2123(10) 0.116(10) Uiso 0.5 1 d G . P A 2
H5A H -0.5416 1.0582 0.2366 0.140 Uiso 0.5 1 calc R U P A 2
C6A C -0.4006(13) 1.0701(14) 0.2594(7) 0.137(14) Uiso 0.5 1 d G . P A 2
H6A H -0.3972 1.0839 0.3160 0.165 Uiso 0.5 1 calc R U P A 2
C7 C -0.1917(9) 1.1720(9) 0.3879(7) 0.093(3) Uani 1 1 d . . . . .
H7A H -0.2547 1.1514 0.4054 0.112 Uiso 1 1 calc R U . . .
H7B H -0.1407 1.1700 0.4229 0.112 Uiso 1 1 calc R U . . .
C8 C -0.1643(11) 1.2701(9) 0.4001(8) 0.117(5) Uani 1 1 d . . . . .
H8A H -0.2196 1.2744 0.3731 0.176 Uiso 1 1 calc R U . . .
H8B H -0.1071 1.2874 0.3758 0.176 Uiso 1 1 calc R U . . .
H8C H -0.1479 1.3142 0.4595 0.176 Uiso 1 1 calc R U . . .
C9 C -0.2475(9) 0.9731(9) 0.2838(8) 0.094(3) Uani 1 1 d . . . . .
H9A H -0.1938 0.9735 0.3181 0.113 Uiso 1 1 calc R U . . .
H9B H -0.3037 0.9682 0.3120 0.113 Uiso 1 1 calc R U . . .
C10 C -0.2777(10) 0.8876(8) 0.2026(9) 0.114(4) Uani 1 1 d . . . . .
H10A H -0.3280 0.8885 0.1668 0.170 Uiso 1 1 calc R U . . .
H10B H -0.3048 0.8296 0.2098 0.170 Uiso 1 1 calc R U . . .
H10C H -0.2205 0.8877 0.1769 0.170 Uiso 1 1 calc R U . . .
C11 C 0.0076(7) 0.8742(6) 0.3848(6) 0.064(2) Uani 1 1 d . . . . .
C12 C -0.0581(7) 0.8319(6) 0.3107(6) 0.068(2) Uani 1 1 d . . . . .
H12 H -0.0381 0.8469 0.2674 0.081 Uiso 1 1 calc R U . . .
C13 C -0.1535(9) 0.7673(8) 0.2988(8) 0.093(4) Uani 1 1 d . . . . .
H13 H -0.1970 0.7387 0.2468 0.111 Uiso 1 1 calc R U . . .
C14 C -0.1869(8) 0.7437(7) 0.3584(7) 0.079(3) Uani 1 1 d . . . . .
H14 H -0.2518 0.6982 0.3486 0.094 Uiso 1 1 calc R U . . .
C15 C -0.1227(8) 0.7887(7) 0.4343(7) 0.077(3) Uani 1 1 d . . . . .
H15 H -0.1450 0.7758 0.4781 0.093 Uiso 1 1 calc R U . . .
C16 C -0.0252(7) 0.8530(6) 0.4478(6) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.0181 0.8818 0.4998 0.080 Uiso 1 1 calc R U . . .
C17 C 0.1845(7) 1.0076(6) 0.5065(5) 0.066(2) Uani 1 1 d . . . . .
H17A H 0.1448 1.0414 0.5386 0.079 Uiso 1 1 calc R U . . .
H17B H 0.1810 0.9566 0.5220 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2912(8) 1.0786(8) 0.5292(7) 0.094(3) Uani 1 1 d . . . . .
H18A H 0.3305 1.0456 0.4969 0.141 Uiso 1 1 calc R U . . .
H18B H 0.3171 1.1047 0.5885 0.141 Uiso 1 1 calc R U . . .
H18C H 0.2945 1.1311 0.5169 0.141 Uiso 1 1 calc R U . . .
C19 C 0.1881(8) 0.8652(7) 0.3473(7) 0.077(3) Uani 1 1 d . . . . .
H19A H 0.1662 0.8362 0.2865 0.093 Uiso 1 1 calc R U . . .
H19B H 0.2603 0.9013 0.3605 0.093 Uiso 1 1 calc R U . . .
C20 C 0.1685(9) 0.7867(7) 0.3691(7) 0.092(3) Uani 1 1 d . . . . .
H20A H 0.1985 0.7435 0.3355 0.138 Uiso 1 1 calc R U . . .
H20B H 0.0973 0.7509 0.3583 0.138 Uiso 1 1 calc R U . . .
H20C H 0.1967 0.8132 0.4280 0.138 Uiso 1 1 calc R U . . .
C21 C -0.0043(8) 1.4473(6) 0.2941(8) 0.090(4) Uani 1 1 d . . . . .
C22 C 0.0063(17) 1.5442(15) 0.3569(16) 0.079(6) Uiso 0.5 1 d . . P B 1
H22 H 0.0671 1.5900 0.3943 0.095 Uiso 0.5 1 calc R U P B 1
C22A C 0.0001(18) 1.5406(16) 0.3146(17) 0.085(6) Uiso 0.5 1 d . . P B 2
H22A H 0.0614 1.5934 0.3302 0.102 Uiso 0.5 1 calc R U P B 2
C23 C -0.0741(18) 1.5636(18) 0.3579(17) 0.091(7) Uiso 0.5 1 d . . P B 1
H23 H -0.0687 1.6281 0.3825 0.109 Uiso 0.5 1 calc R U P B 1
C23A C -0.094(2) 1.5530(19) 0.3110(18) 0.098(7) Uiso 0.5 1 d . . P B 2
H23A H -0.0906 1.6166 0.3322 0.117 Uiso 0.5 1 calc R U P B 2
C24 C -0.171(2) 1.4830(19) 0.320(2) 0.107(9) Uiso 0.5 1 d . . P B 1
H24 H -0.2286 1.4928 0.3365 0.128 Uiso 0.5 1 calc R U P B 1
C24A C -0.1760(18) 1.4857(16) 0.2819(16) 0.080(6) Uiso 0.5 1 d . . P B 2
H24C H -0.2338 1.4968 0.2753 0.096 Uiso 0.5 1 calc R U P B 2
C25 C -0.1809(10) 1.3895(9) 0.2584(10) 0.126(5) Uani 1 1 d . . . . .
H25 H -0.2412 1.3425 0.2210 0.152 Uiso 1 1 calc R U . B 1
C26 C -0.0944(9) 1.3740(7) 0.2580(8) 0.091(3) Uani 1 1 d . . . . .
H26 H -0.0984 1.3099 0.2317 0.110 Uiso 1 1 calc R U . . .
C27 C 0.1797(10) 1.4932(8) 0.3928(8) 0.111(5) Uani 1 1 d . . . . .
H27A H 0.2462 1.4923 0.3923 0.133 Uiso 1 1 calc R U . . .
H27B H 0.1869 1.5606 0.4134 0.133 Uiso 1 1 calc R U . . .
C28 C 0.1327(13) 1.4548(11) 0.4511(9) 0.141(6) Uani 1 1 d . . . . .
H28A H 0.1261 1.3883 0.4310 0.212 Uiso 1 1 calc R U . . .
H28B H 0.0675 1.4571 0.4526 0.212 Uiso 1 1 calc R U . . .
H28C H 0.1743 1.4944 0.5069 0.212 Uiso 1 1 calc R U . . .
C29 C 0.1745(10) 1.4927(8) 0.2374(10) 0.111(4) Uani 1 1 d . . . . .
H29A H 0.1793 1.5596 0.2671 0.133 Uiso 1 1 calc R U . . .
H29B H 0.2420 1.4943 0.2391 0.133 Uiso 1 1 calc R U . . .
C30 C 0.1201(14) 1.4461(12) 0.1463(11) 0.149(6) Uani 1 1 d . . . . .
H30A H 0.1314 1.3880 0.1135 0.224 Uiso 1 1 calc R U . . .
H30B H 0.1449 1.4916 0.1238 0.224 Uiso 1 1 calc R U . . .
H30C H 0.0493 1.4292 0.1440 0.224 Uiso 1 1 calc R U . . .
C31 C 0.2440(10) 0.7302(11) 0.1134(10) 0.083(7) Uiso 0.5 1 d G . P C 1
C32 C 0.2510(11) 0.6415(10) 0.0757(10) 0.094(7) Uiso 0.5 1 d G . P C 1
H32 H 0.1984 0.5877 0.0332 0.113 Uiso 0.5 1 calc R U P C 1
C33 C 0.3348(13) 0.6316(10) 0.1000(12) 0.104(7) Uiso 0.5 1 d G . P C 1
H33 H 0.3396 0.5710 0.0743 0.124 Uiso 0.5 1 calc R U P C 1
C34 C 0.4116(11) 0.7103(14) 0.1621(13) 0.136(10) Uiso 0.5 1 d G . P C 1
H34 H 0.4689 0.7036 0.1788 0.163 Uiso 0.5 1 calc R U P C 1
C35 C 0.4047(12) 0.7990(12) 0.1998(11) 0.135(11) Uiso 0.5 1 d G . P C 1
H35 H 0.4572 0.8528 0.2423 0.161 Uiso 0.5 1 calc R U P C 1
C36 C 0.3208(13) 0.8089(10) 0.1755(10) 0.082(6) Uiso 0.5 1 d G . P C 1
H36 H 0.3160 0.8695 0.2013 0.099 Uiso 0.5 1 calc R U P C 1
C31A C 0.2645(10) 0.7568(12) 0.1366(11) 0.065(5) Uiso 0.5 1 d G . P C 2
C32A C 0.2615(13) 0.6804(11) 0.1506(13) 0.134(10) Uiso 0.5 1 d G . P C 2
H32A H 0.2018 0.6252 0.1326 0.161 Uiso 0.5 1 calc R U P C 2
C33A C 0.3458(17) 0.6848(14) 0.1908(15) 0.157(13) Uiso 0.5 1 d G . P C 2
H33A H 0.3438 0.6326 0.2004 0.189 Uiso 0.5 1 calc R U P C 2
C34A C 0.4331(14) 0.7655(16) 0.2171(14) 0.166(14) Uiso 0.5 1 d G . P C 2
H34A H 0.4907 0.7685 0.2446 0.199 Uiso 0.5 1 calc R U P C 2
C35A C 0.4361(10) 0.8419(12) 0.2031(11) 0.099(7) Uiso 0.5 1 d G . P C 2
H35A H 0.4958 0.8971 0.2211 0.119 Uiso 0.5 1 calc R U P C 2
C36A C 0.3518(11) 0.8375(10) 0.1628(10) 0.081(6) Uiso 0.5 1 d G . P C 2
H36A H 0.3539 0.8897 0.1532 0.097 Uiso 0.5 1 calc R U P C 2
C37 C 0.1569(11) 0.7318(8) -0.0204(8) 0.105(4) Uani 1 1 d . . . . .
H37A H 0.1611 0.6685 -0.0491 0.126 Uiso 1 1 calc R U . . .
H37B H 0.0966 0.7278 -0.0497 0.126 Uiso 1 1 calc R U . . .
C38 C 0.2419(13) 0.8036(12) -0.0262(10) 0.136(6) Uani 1 1 d . . . . .
H38A H 0.2482 0.7821 -0.0842 0.204 Uiso 1 1 calc R U . . .
H38B H 0.3014 0.8127 0.0071 0.204 Uiso 1 1 calc R U . . .
H38C H 0.2337 0.8646 -0.0054 0.204 Uiso 1 1 calc R U . . .
C39 C 0.0405(10) 0.6484(7) 0.0625(8) 0.094(4) Uani 1 1 d . . . . .
H39A H -0.0160 0.6454 0.0292 0.113 Uiso 1 1 calc R U . . .
H39B H 0.0555 0.5921 0.0284 0.113 Uiso 1 1 calc R U . . .
C40 C 0.0119(10) 0.6416(8) 0.1361(9) 0.108(4) Uani 1 1 d . . . . .
H40A H -0.0430 0.5798 0.1196 0.163 Uiso 1 1 calc R U . . .
H40B H -0.0084 0.6940 0.1680 0.163 Uiso 1 1 calc R U . . .
H40C H 0.0680 0.6464 0.1704 0.163 Uiso 1 1 calc R U . . .
C41 C 0.5015(6) 1.2294(6) 0.4538(6) 0.073(3) Uani 1 1 d . . . . .
C42 C 0.5708(10) 1.2833(8) 0.5254(9) 0.131(6) Uani 1 1 d . . . . .
H42 H 0.5922 1.3513 0.5517 0.158 Uiso 1 1 calc R U . . .
C43 C 0.6114(11) 1.2401(11) 0.5609(11) 0.156(8) Uani 1 1 d . . . . .
H43 H 0.6599 1.2793 0.6110 0.187 Uiso 1 1 calc R U . . .
C44 C 0.5835(9) 1.1468(10) 0.5263(10) 0.117(5) Uani 1 1 d . . . . .
H44 H 0.6079 1.1182 0.5531 0.140 Uiso 1 1 calc R U . . .
C45 C 0.5201(8) 1.0917(8) 0.4525(8) 0.094(4) Uani 1 1 d . . . . .
H45 H 0.5039 1.0245 0.4244 0.113 Uiso 1 1 calc R U . . .
C46 C 0.4787(7) 1.1341(7) 0.4179(7) 0.076(3) Uani 1 1 d . . . . .
H46 H 0.4322 1.0942 0.3668 0.092 Uiso 1 1 calc R U . . .
C47 C 0.571(2) 1.344(2) 0.3684(18) 0.118(4) Uiso 0.6 1 d . . P D 1
H47A H 0.6198 1.3983 0.4182 0.142 Uiso 0.6 1 calc R U P D 1
H47B H 0.5995 1.2972 0.3398 0.142 Uiso 0.6 1 calc R U P D 1
C47A C 0.536(3) 1.372(3) 0.397(3) 0.118(4) Uiso 0.4 1 d . . P D 2
H47C H 0.5096 1.4103 0.3808 0.142 Uiso 0.4 1 calc R U P D 2
H47D H 0.5862 1.4146 0.4493 0.142 Uiso 0.4 1 calc R U P D 2
C48 C 0.5469(18) 1.3803(16) 0.3135(15) 0.118(4) Uiso 0.6 1 d . . P D 1
H48A H 0.5994 1.3901 0.2828 0.178 Uiso 0.6 1 calc R U P D 1
H48B H 0.5409 1.4414 0.3462 0.178 Uiso 0.6 1 calc R U P D 1
H48C H 0.4845 1.3335 0.2744 0.178 Uiso 0.6 1 calc R U P D 1
C48A C 0.575(3) 1.317(3) 0.332(3) 0.118(4) Uiso 0.4 1 d . . P D 2
H48D H 0.5292 1.2488 0.3061 0.178 Uiso 0.4 1 calc R U P D 2
H48E H 0.6389 1.3232 0.3556 0.178 Uiso 0.4 1 calc R U P D 2
H48F H 0.5820 1.3399 0.2906 0.178 Uiso 0.4 1 calc R U P D 2
C49 C 0.4274(13) 1.3776(8) 0.4846(10) 0.140(7) Uani 1 1 d . . . . .
H49A H 0.4880 1.4176 0.5286 0.168 Uiso 1 1 calc R U . . .
H49B H 0.4149 1.4183 0.4622 0.168 Uiso 1 1 calc R U . . .
C50 C 0.3464(11) 1.3441(10) 0.5198(8) 0.133(6) Uani 1 1 d . . . . .
H50A H 0.2961 1.2838 0.4768 0.200 Uiso 1 1 calc R U . . .
H50B H 0.3181 1.3924 0.5422 0.200 Uiso 1 1 calc R U . . .
H50C H 0.3696 1.3332 0.5645 0.200 Uiso 1 1 calc R U . . .
C51 C 0.4603(10) 1.4360(8) 0.1488(9) 0.108(5) Uiso 0.7 1 d G . P E 1
C52 C 0.5287(11) 1.4815(11) 0.1137(8) 0.131(7) Uiso 0.7 1 d G . P E 1
H52 H 0.5375 1.4453 0.0600 0.157 Uiso 0.7 1 calc R U P E 1
C53 C 0.5843(10) 1.5798(12) 0.1572(11) 0.167(9) Uiso 0.7 1 d G . P E 1
H53 H 0.6310 1.6109 0.1332 0.200 Uiso 0.7 1 calc R U P E 1
C54 C 0.5714(12) 1.6326(8) 0.2358(11) 0.164(9) Uiso 0.7 1 d G . P E 1
H54 H 0.6093 1.6998 0.2655 0.197 Uiso 0.7 1 calc R U P E 1
C55 C 0.5030(13) 1.5872(10) 0.2709(8) 0.163(9) Uiso 0.7 1 d G . P E 1
H55 H 0.4942 1.6233 0.3247 0.196 Uiso 0.7 1 calc R U P E 1
C56 C 0.4474(10) 1.4888(10) 0.2275(9) 0.104(5) Uiso 0.7 1 d G . P E 1
H56 H 0.4007 1.4578 0.2515 0.125 Uiso 0.7 1 calc R U P E 1
C51A C 0.351(2) 1.383(2) 0.066(2) 0.108(5) Uiso 0.3 1 d G . P E 2
C52A C 0.262(3) 1.320(2) 0.010(3) 0.131(7) Uiso 0.3 1 d G . P E 2
H52A H 0.2286 1.2583 0.0061 0.157 Uiso 0.3 1 calc R U P E 2
C53A C 0.222(3) 1.348(3) -0.041(3) 0.167(9) Uiso 0.3 1 d G . P E 2
H53A H 0.1614 1.3047 -0.0797 0.200 Uiso 0.3 1 calc R U P E 2
C54A C 0.271(3) 1.438(3) -0.036(2) 0.164(9) Uiso 0.3 1 d G . P E 2
H54A H 0.2435 1.4570 -0.0705 0.197 Uiso 0.3 1 calc R U P E 2
C55A C 0.359(3) 1.501(2) 0.021(2) 0.163(9) Uiso 0.3 1 d G . P E 2
H55A H 0.3928 1.5628 0.0244 0.196 Uiso 0.3 1 calc R U P E 2
C56A C 0.399(2) 1.473(2) 0.072(2) 0.104(5) Uiso 0.3 1 d G . P E 2
H56A H 0.4600 1.5164 0.1102 0.125 Uiso 0.3 1 calc R U P E 2
C59 C 0.446(3) 1.255(3) 0.029(3) 0.168(8) Uiso 0.5 1 d D . P E 1
H59A H 0.3981 1.1926 -0.0158 0.202 Uiso 0.5 1 calc R U P E 1
H59B H 0.4850 1.2944 0.0039 0.202 Uiso 0.5 1 calc R U P E 1
C60 C 0.513(3) 1.240(3) 0.086(2) 0.168(8) Uiso 0.5 1 d D . P E 1
H60A H 0.5554 1.3029 0.1314 0.252 Uiso 0.5 1 calc R U P E 1
H60B H 0.5535 1.2091 0.0536 0.252 Uiso 0.5 1 calc R U P E 1
H60C H 0.4716 1.1998 0.1082 0.252 Uiso 0.5 1 calc R U P E 1
C59A C 0.502(3) 1.271(3) 0.066(3) 0.168(8) Uiso 0.5 1 d D . P E 2
H59C H 0.5479 1.3169 0.0498 0.202 Uiso 0.5 1 calc R U P E 2
H59D H 0.5389 1.2737 0.1139 0.202 Uiso 0.5 1 calc R U P E 2
C60A C 0.468(3) 1.170(2) -0.006(2) 0.168(8) Uiso 0.5 1 d D . P E 2
H60D H 0.4449 1.1226 0.0148 0.252 Uiso 0.5 1 calc R U P E 2
H60E H 0.5232 1.1629 -0.0327 0.252 Uiso 0.5 1 calc R U P E 2
H60F H 0.4144 1.1595 -0.0465 0.252 Uiso 0.5 1 calc R U P E 2
C61 C 0.497(2) 1.438(2) 0.2108(18) 0.092(5) Uiso 0.4 1 d D . P E 2
H61A H 0.5352 1.4154 0.2371 0.110 Uiso 0.4 1 calc R U P E 2
H61B H 0.5439 1.4809 0.1920 0.110 Uiso 0.4 1 calc R U P E 2
C62 C 0.450(3) 1.499(3) 0.278(3) 0.170(10) Uiso 0.4 1 d D . P E 2
H62A H 0.5015 1.5600 0.3182 0.255 Uiso 0.4 1 calc R U P E 2
H62B H 0.4163 1.4627 0.3066 0.255 Uiso 0.4 1 calc R U P E 2
H62C H 0.4020 1.5115 0.2505 0.255 Uiso 0.4 1 calc R U P E 2
C61A C 0.2952(15) 1.3168(14) 0.0115(13) 0.092(5) Uiso 0.6 1 d D . P E 3
H61C H 0.2935 1.2572 -0.0350 0.110 Uiso 0.6 1 calc R U P E 3
H61D H 0.2340 1.2943 0.0306 0.110 Uiso 0.6 1 calc R U P E 3
C62A C 0.254(2) 1.348(2) -0.040(2) 0.170(10) Uiso 0.6 1 d D . P E 3
H62D H 0.2170 1.3845 -0.0097 0.255 Uiso 0.6 1 calc R U P E 3
H62E H 0.2103 1.2911 -0.0906 0.255 Uiso 0.6 1 calc R U P E 3
H62F H 0.3077 1.3879 -0.0556 0.255 Uiso 0.6 1 calc R U P E 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.1250 0.1220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1510 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2680 1.5730 '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
S3 Cu1 S4 149.12(8) . .
S3 Cu1 S1 111.34(8) . .
S4 Cu1 S1 99.12(8) . .
S3 Cu1 Cu9 102.26(7) . .
S4 Cu1 Cu9 51.76(5) . .
S1 Cu1 Cu9 141.31(7) . .
S3 Cu1 Cu2 135.88(6) . 2_575
S4 Cu1 Cu2 59.86(5) . 2_575
S1 Cu1 Cu2 55.16(5) . 2_575
Cu9 Cu1 Cu2 110.72(5) . 2_575
S3 Cu1 Cu2 55.52(6) . .
S4 Cu1 Cu2 110.53(6) . .
S1 Cu1 Cu2 108.78(6) . .
Cu9 Cu1 Cu2 105.77(5) . .
Cu2 Cu1 Cu2 87.11(4) 2_575 .
S3 Cu1 Cu4 107.16(6) . .
S4 Cu1 Cu4 51.56(6) . .
S1 Cu1 Cu4 116.71(5) . .
Cu9 Cu1 Cu4 68.29(4) . .
Cu2 Cu1 Cu4 62.06(4) 2_575 .
Cu2 Cu1 Cu4 59.03(3) . .
S3 Cu1 Cu3 53.62(6) . .
S4 Cu1 Cu3 108.35(6) . .
S1 Cu1 Cu3 132.63(6) . .
Cu9 Cu1 Cu3 57.48(4) . .
Cu2 Cu1 Cu3 168.16(4) 2_575 .
Cu2 Cu1 Cu3 96.88(4) . .
Cu4 Cu1 Cu3 110.60(5) . .
S3 Cu1 Cu4 81.81(6) . 2_575
S4 Cu1 Cu4 116.91(6) . 2_575
S1 Cu1 Cu4 48.73(5) . 2_575
Cu9 Cu1 Cu4 159.94(4) . 2_575
Cu2 Cu1 Cu4 57.53(4) 2_575 2_575
Cu2 Cu1 Cu4 60.10(4) . 2_575
Cu4 Cu1 Cu4 91.70(3) . 2_575
Cu3 Cu1 Cu4 133.90(5) . 2_575
S3 Cu2 S1 149.25(7) . 2_575
S3 Cu2 S4 112.80(7) . 2_575
S1 Cu2 S4 97.86(6) 2_575 2_575
S3 Cu2 Cu6 52.11(5) . .
S1 Cu2 Cu6 101.48(6) 2_575 .
S4 Cu2 Cu6 149.67(6) 2_575 .
S3 Cu2 Cu4 107.36(7) . .
S1 Cu2 Cu4 52.00(6) 2_575 .
S4 Cu2 Cu4 118.79(6) 2_575 .
Cu6 Cu2 Cu4 91.54(4) . .
S3 Cu2 Cu1 139.39(7) . 2_575
S1 Cu2 Cu1 58.76(6) 2_575 2_575
S4 Cu2 Cu1 54.60(5) 2_575 2_575
Cu6 Cu2 Cu1 155.12(5) . 2_575
Cu4 Cu2 Cu1 64.69(4) . 2_575
S3 Cu2 Cu1 53.65(6) . .
S1 Cu2 Cu1 113.05(6) 2_575 .
S4 Cu2 Cu1 112.56(6) 2_575 .
Cu6 Cu2 Cu1 80.84(4) . .
Cu4 Cu2 Cu1 61.08(4) . .
Cu1 Cu2 Cu1 92.89(4) 2_575 .
S3 Cu2 Cu4 82.56(6) . 2_575
S1 Cu2 Cu4 118.06(6) 2_575 2_575
S4 Cu2 Cu4 49.64(5) 2_575 2_575
Cu6 Cu2 Cu4 133.81(5) . 2_575
Cu4 Cu2 Cu4 94.58(4) . 2_575
Cu1 Cu2 Cu4 59.83(4) 2_575 2_575
Cu1 Cu2 Cu4 62.92(3) . 2_575
S3 Cu2 Cu7 109.28(7) . .
S1 Cu2 Cu7 52.04(6) 2_575 .
S4 Cu2 Cu7 121.27(6) 2_575 .
Cu6 Cu2 Cu7 58.13(4) . .
Cu4 Cu2 Cu7 83.65(4) . .
Cu1 Cu2 Cu7 109.15(5) 2_575 .
Cu1 Cu2 Cu7 125.16(4) . .
Cu4 Cu2 Cu7 168.05(4) 2_575 .
P4 Cu3 S2 114.26(9) . .
P4 Cu3 S3 105.12(9) . .
S2 Cu3 S3 140.37(7) . .
P4 Cu3 Cu9 125.85(10) . .
S2 Cu3 Cu9 52.52(6) . .
S3 Cu3 Cu9 100.53(6) . .
P4 Cu3 Cu6 147.21(9) . .
S2 Cu3 Cu6 93.70(7) . .
S3 Cu3 Cu6 50.99(6) . .
Cu9 Cu3 Cu6 84.33(5) . .
P4 Cu3 Cu1 106.70(9) . .
S2 Cu3 Cu1 110.16(7) . .
S3 Cu3 Cu1 51.36(6) . .
Cu9 Cu3 Cu1 57.69(4) . .
Cu6 Cu3 Cu1 77.02(4) . .
P4 Cu3 Cu8 135.55(9) . .
S2 Cu3 Cu8 48.48(6) . .
S3 Cu3 Cu8 104.29(6) . .
Cu9 Cu3 Cu8 79.62(4) . .
Cu6 Cu3 Cu8 53.84(3) . .
Cu1 Cu3 Cu8 117.68(5) . .
S1 Cu4 S4 172.88(8) 2_575 .
S1 Cu4 Cu2 57.86(6) 2_575 .
S4 Cu4 Cu2 116.49(7) . .
S1 Cu4 Cu5 55.81(5) 2_575 .
S4 Cu4 Cu5 131.30(6) . .
Cu2 Cu4 Cu5 102.80(5) . .
S1 Cu4 Cu12 129.12(7) 2_575 .
S4 Cu4 Cu12 57.99(6) . .
Cu2 Cu4 Cu12 150.25(5) . .
Cu5 Cu4 Cu12 73.54(4) . .
S1 Cu4 Cu1 117.73(6) 2_575 .
S4 Cu4 Cu1 56.67(5) . .
Cu2 Cu4 Cu1 59.90(4) . .
Cu5 Cu4 Cu1 145.32(5) . .
Cu12 Cu4 Cu1 106.07(4) . .
S1 Cu4 Cu2 114.21(6) 2_575 2_575
S4 Cu4 Cu2 59.58(6) . 2_575
Cu2 Cu4 Cu2 85.42(4) . 2_575
Cu5 Cu4 Cu2 155.85(5) . 2_575
Cu12 Cu4 Cu2 110.17(5) . 2_575
Cu1 Cu4 Cu2 58.12(3) . 2_575
S1 Cu4 Cu1 57.28(6) 2_575 2_575
S4 Cu4 Cu1 116.55(7) . 2_575
Cu2 Cu4 Cu1 57.78(4) . 2_575
Cu5 Cu4 Cu1 108.16(4) . 2_575
Cu12 Cu4 Cu1 151.92(5) . 2_575
Cu1 Cu4 Cu1 88.30(4) . 2_575
Cu2 Cu4 Cu1 56.98(3) 2_575 2_575
S1 Cu4 Cu9 135.05(7) 2_575 .
S4 Cu4 Cu9 47.00(6) . .
Cu2 Cu4 Cu9 96.89(5) . .
Cu5 Cu4 Cu9 103.35(5) . .
Cu12 Cu4 Cu9 56.91(4) . .
Cu1 Cu4 Cu9 54.71(3) . .
Cu2 Cu4 Cu9 98.05(4) 2_575 .
Cu1 Cu4 Cu9 143.00(4) 2_575 .
P3 Cu5 S1 119.45(9) . 2_575
P3 Cu5 S6 101.37(9) . .
S1 Cu5 S6 139.17(7) 2_575 .
P3 Cu5 Cu11 123.34(10) . .
S1 Cu5 Cu11 100.31(7) 2_575 .
S6 Cu5 Cu11 52.87(6) . .
P3 Cu5 Cu4 150.08(10) . .
S1 Cu5 Cu4 52.60(5) 2_575 .
S6 Cu5 Cu4 91.49(7) . .
Cu11 Cu5 Cu4 85.92(5) . .
P3 Cu5 Cu7 118.40(9) . .
S1 Cu5 Cu7 49.37(6) 2_575 .
S6 Cu5 Cu7 112.82(7) . .
Cu11 Cu5 Cu7 60.08(4) . .
Cu4 Cu5 Cu7 79.76(4) . .
S3 Cu6 S5 173.10(9) . .
S3 Cu6 Cu2 57.49(6) . .
S5 Cu6 Cu2 122.57(7) . .
S3 Cu6 Cu8 126.11(6) . .
S5 Cu6 Cu8 57.56(6) . .
Cu2 Cu6 Cu8 152.80(5) . .
S3 Cu6 Cu7 120.50(6) . .
S5 Cu6 Cu7 58.50(6) . .
Cu2 Cu6 Cu7 64.21(4) . .
Cu8 Cu6 Cu7 110.86(5) . .
S3 Cu6 Cu3 56.75(6) . .
S5 Cu6 Cu3 127.65(7) . .
Cu2 Cu6 Cu3 102.20(5) . .
Cu8 Cu6 Cu3 70.17(4) . .
Cu7 Cu6 Cu3 153.54(5) . .
S3 Cu6 Cu11 139.47(7) . .
S5 Cu6 Cu11 46.99(7) . .
Cu2 Cu6 Cu11 100.42(5) . .
Cu8 Cu6 Cu11 58.44(4) . .
Cu7 Cu6 Cu11 60.18(4) . .
Cu3 Cu6 Cu11 103.54(5) . .
P1 Cu7 S1 123.72(9) . 2_575
P1 Cu7 S5 96.14(10) . .
S1 Cu7 S5 140.13(9) 2_575 .
P1 Cu7 Cu6 114.36(8) . .
S1 Cu7 Cu6 103.68(6) 2_575 .
S5 Cu7 Cu6 52.48(6) . .
P1 Cu7 Cu2 115.45(8) . .
S1 Cu7 Cu2 55.15(6) 2_575 .
S5 Cu7 Cu2 110.02(7) . .
Cu6 Cu7 Cu2 57.66(4) . .
P1 Cu7 Cu11 137.99(8) . .
S1 Cu7 Cu11 94.53(6) 2_575 .
S5 Cu7 Cu11 48.45(6) . .
Cu6 Cu7 Cu11 65.70(4) . .
Cu2 Cu7 Cu11 99.87(4) . .
P1 Cu7 Cu5 140.57(8) . .
S1 Cu7 Cu5 49.94(5) 2_575 .
S5 Cu7 Cu5 100.43(7) . .
Cu6 Cu7 Cu5 104.07(5) . .
Cu2 Cu7 Cu5 91.97(5) . .
Cu11 Cu7 Cu5 52.87(4) . .
S2 Cu8 P2 111.22(8) . .
S2 Cu8 S5 137.04(9) . .
P2 Cu8 S5 110.16(9) . .
S2 Cu8 Cu6 96.42(7) . .
P2 Cu8 Cu6 118.28(8) . .
S5 Cu8 Cu6 53.05(6) . .
S2 Cu8 Cu11 93.17(6) . .
P2 Cu8 Cu11 153.35(8) . .
S5 Cu8 Cu11 49.82(6) . .
Cu6 Cu8 Cu11 67.04(4) . .
S2 Cu8 Cu10 49.12(6) . .
P2 Cu8 Cu10 137.51(7) . .
S5 Cu8 Cu10 103.29(8) . .
Cu6 Cu8 Cu10 102.53(5) . .
Cu11 Cu8 Cu10 53.76(4) . .
S2 Cu8 Cu3 49.49(5) . .
P2 Cu8 Cu3 103.96(7) . .
S5 Cu8 Cu3 108.99(6) . .
Cu6 Cu8 Cu3 56.00(4) . .
Cu11 Cu8 Cu3 100.02(5) . .
Cu10 Cu8 Cu3 88.63(5) . .
S4 Cu9 S2 171.97(9) . .
S4 Cu9 Cu3 121.84(6) . .
S2 Cu9 Cu3 56.85(6) . .
S4 Cu9 Cu1 58.17(6) . .
S2 Cu9 Cu1 121.62(7) . .
Cu3 Cu9 Cu1 64.83(4) . .
S4 Cu9 Cu10 128.85(7) . .
S2 Cu9 Cu10 55.78(6) . .
Cu3 Cu9 Cu10 106.71(5) . .
Cu1 Cu9 Cu10 151.78(5) . .
S4 Cu9 Cu12 57.32(6) . .
S2 Cu9 Cu12 127.17(6) . .
Cu3 Cu9 Cu12 159.47(5) . .
Cu1 Cu9 Cu12 106.53(4) . .
Cu10 Cu9 Cu12 71.61(4) . .
S4 Cu9 Cu4 47.88(6) . .
S2 Cu9 Cu4 139.77(7) . .
Cu3 Cu9 Cu4 107.57(5) . .
Cu1 Cu9 Cu4 56.99(4) . .
Cu10 Cu9 Cu4 105.11(5) . .
Cu12 Cu9 Cu4 55.15(4) . .
P5 Cu10 S2 118.12(9) . .
P5 Cu10 S6 103.88(9) . .
S2 Cu10 S6 137.93(8) . .
P5 Cu10 Cu11 127.22(11) . .
S2 Cu10 Cu11 96.34(6) . .
S6 Cu10 Cu11 52.51(7) . .
P5 Cu10 Cu9 149.64(11) . .
S2 Cu10 Cu9 52.62(6) . .
S6 Cu10 Cu9 91.90(7) . .
Cu11 Cu10 Cu9 82.94(4) . .
P5 Cu10 Cu8 117.14(10) . .
S2 Cu10 Cu8 49.02(6) . .
S6 Cu10 Cu8 110.07(8) . .
Cu11 Cu10 Cu8 57.56(4) . .
Cu9 Cu10 Cu8 79.94(4) . .
S5 Cu11 S6 173.07(10) . .
S5 Cu11 Cu5 121.49(7) . .
S6 Cu11 Cu5 58.63(6) . .
S5 Cu11 Cu10 124.24(7) . .
S6 Cu11 Cu10 58.25(6) . .
Cu5 Cu11 Cu10 112.17(5) . .
S5 Cu11 Cu8 56.00(6) . .
S6 Cu11 Cu8 126.92(7) . .
Cu5 Cu11 Cu8 158.06(5) . .
Cu10 Cu11 Cu8 68.67(4) . .
S5 Cu11 Cu7 55.76(6) . .
S6 Cu11 Cu7 125.51(7) . .
Cu5 Cu11 Cu7 67.05(4) . .
Cu10 Cu11 Cu7 153.76(5) . .
Cu8 Cu11 Cu7 102.11(5) . .
S5 Cu11 Cu6 48.71(6) . .
S6 Cu11 Cu6 138.16(8) . .
Cu5 Cu11 Cu6 106.02(5) . .
Cu10 Cu11 Cu6 104.24(5) . .
Cu8 Cu11 Cu6 54.52(4) . .
Cu7 Cu11 Cu6 54.12(3) . .
S6 Cu12 P6 124.92(15) . .
S6 Cu12 S4 135.02(9) . .
P6 Cu12 S4 100.03(15) . .
S6 Cu12 Cu4 93.93(8) . .
P6 Cu12 Cu4 126.46(15) . .
S4 Cu12 Cu4 52.13(5) . .
S6 Cu12 Cu9 92.57(7) . .
P6 Cu12 Cu9 133.79(12) . .
S4 Cu12 Cu9 50.59(6) . .
Cu4 Cu12 Cu9 67.94(4) . .
Cu4 S1 Cu7 106.70(8) 2_575 2_575
Cu4 S1 Cu5 71.60(7) 2_575 2_575
Cu7 S1 Cu5 80.69(7) 2_575 2_575
Cu4 S1 Cu2 70.14(6) 2_575 2_575
Cu7 S1 Cu2 72.81(6) 2_575 2_575
Cu5 S1 Cu2 123.77(8) 2_575 2_575
Cu4 S1 Cu1 73.98(6) 2_575 .
Cu7 S1 Cu1 135.91(9) 2_575 .
Cu5 S1 Cu1 136.01(10) 2_575 .
Cu2 S1 Cu1 66.08(5) 2_575 .
Cu9 S2 Cu8 107.77(8) . .
Cu9 S2 Cu10 71.60(7) . .
Cu8 S2 Cu10 81.85(8) . .
Cu9 S2 Cu3 70.63(7) . .
Cu8 S2 Cu3 82.04(8) . .
Cu10 S2 Cu3 131.65(8) . .
Cu6 S3 Cu1 100.17(8) . .
Cu6 S3 Cu2 70.40(6) . .
Cu1 S3 Cu2 70.83(6) . .
Cu6 S3 Cu3 72.26(6) . .
Cu1 S3 Cu3 75.02(7) . .
Cu2 S3 Cu3 122.78(8) . .
Cu9 S4 Cu4 85.12(8) . .
Cu9 S4 Cu1 70.07(7) . .
Cu4 S4 Cu1 71.77(7) . .
Cu9 S4 Cu12 72.09(7) . .
Cu4 S4 Cu12 69.88(7) . .
Cu1 S4 Cu12 127.41(10) . .
Cu9 S4 Cu2 134.10(9) . 2_575
Cu4 S4 Cu2 70.78(6) . 2_575
Cu1 S4 Cu2 65.54(6) . 2_575
Cu12 S4 Cu2 129.07(8) . 2_575
Cu11 S5 Cu6 84.30(9) . .
Cu11 S5 Cu8 74.18(8) . .
Cu6 S5 Cu8 69.39(7) . .
Cu11 S5 Cu7 75.79(8) . .
Cu6 S5 Cu7 69.02(7) . .
Cu8 S5 Cu7 130.30(11) . .
Cu11 S6 Cu12 110.39(9) . .
Cu11 S6 Cu5 68.50(8) . .
Cu12 S6 Cu5 86.64(8) . .
Cu11 S6 Cu10 69.24(8) . .
Cu12 S6 Cu10 85.01(8) . .
Cu5 S6 Cu10 130.58(9) . .
C1A P1 C7 107.6(6) . .
C1A P1 C9 94.9(6) . .
C7 P1 C9 100.0(6) . .
C7 P1 C1 104.3(6) . .
C9 P1 C1 109.3(6) . .
C1A P1 Cu7 126.2(5) . .
C7 P1 Cu7 113.1(4) . .
C9 P1 Cu7 110.4(4) . .
C1 P1 Cu7 118.0(4) . .
C11 P2 C17 103.8(4) . .
C11 P2 C19 101.3(4) . .
C17 P2 C19 103.9(5) . .
C11 P2 Cu8 114.8(3) . .
C17 P2 Cu8 122.6(3) . .
C19 P2 Cu8 107.8(4) . .
C27 P3 C21 105.3(6) . .
C27 P3 C29 100.5(7) . .
C21 P3 C29 101.3(6) . .
C27 P3 Cu5 114.2(4) . .
C21 P3 Cu5 122.8(3) . .
C29 P3 Cu5 109.8(4) . .
C31 P4 C37 99.5(7) . .
C31 P4 C39 101.4(7) . .
C37 P4 C39 98.5(6) . .
C37 P4 C31A 106.5(7) . .
C39 P4 C31A 110.3(6) . .
C31 P4 Cu3 126.8(5) . .
C37 P4 Cu3 109.2(4) . .
C39 P4 Cu3 116.8(4) . .
C31A P4 Cu3 114.0(5) . .
C47A P5 C49 82.3(15) . .
C47A P5 C41 109.0(14) . .
C49 P5 C41 106.4(6) . .
C49 P5 C47 105.0(10) . .
C41 P5 C47 96.3(9) . .
C47A P5 Cu10 119.3(14) . .
C49 P5 Cu10 111.7(5) . .
C41 P5 Cu10 120.8(3) . .
C47 P5 Cu10 114.7(8) . .
C51 P6 C59 109.1(16) . .
C51A P6 C59A 123.3(17) . .
C51A P6 C61 95.7(13) . .
C59A P6 C61 87.9(13) . .
C51 P6 Cu12 127.9(6) . .
C59 P6 Cu12 118.3(14) . .
C51A P6 Cu12 117.0(11) . .
C59A P6 Cu12 116.5(13) . .
C61A P6 Cu12 102.9(6) . .
C61 P6 Cu12 104.8(8) . .
C2 C1 C6 120.0 . .
C2 C1 P1 121.0(7) . .
C6 C1 P1 118.7(7) . .
C3 C2 C1 120.0 . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C6 C5 C4 120.0 . .
C5 C6 C1 120.0 . .
C2A C1A C6A 120.0 . .
C2A C1A P1 115.9(8) . .
C6A C1A P1 124.1(8) . .
C3A C2A C1A 120.0 . .
C4A C3A C2A 120.0 . .
C3A C4A C5A 120.0 . .
C4A C5A C6A 120.0 . .
C5A C6A C1A 120.0 . .
C8 C7 P1 111.1(9) . .
C10 C9 P1 114.3(9) . .
C12 C11 C16 118.1(9) . .
C12 C11 P2 119.2(8) . .
C16 C11 P2 122.6(7) . .
C11 C12 C13 120.6(10) . .
C14 C13 C12 122.6(10) . .
C13 C14 C15 117.3(11) . .
C14 C15 C16 121.4(11) . .
C11 C16 C15 119.9(9) . .
C18 C17 P2 112.0(7) . .
C20 C19 P2 118.6(8) . .
C26 C21 C22A 116.4(13) . .
C26 C21 C22 121.1(13) . .
C26 C21 P3 119.9(7) . .
C22A C21 P3 121.6(12) . .
C22 C21 P3 116.9(11) . .
C23 C22 C21 116(2) . .
C21 C22A C23A 118(2) . .
C22 C23 C24 119(2) . .
C24A C23A C22A 124(2) . .
C25 C24 C23 121(3) . .
C23A C24A C25 118(2) . .
C26 C25 C24 114.5(16) . .
C26 C25 C24A 119.6(15) . .
C21 C26 C25 122.3(10) . .
C28 C27 P3 111.1(9) . .
C30 C29 P3 109.4(9) . .
C32 C31 C36 120.0 . .
C32 C31 P4 125.4(9) . .
C36 C31 P4 114.4(9) . .
C31 C32 C33 120.0 . .
C32 C33 C34 120.0 . .
C35 C34 C33 120.0 . .
C36 C35 C34 120.0 . .
C35 C36 C31 120.0 . .
C32A C31A C36A 120.0 . .
C32A C31A P4 121.5(9) . .
C36A C31A P4 118.4(9) . .
C33A C32A C31A 120.0 . .
C32A C33A C34A 120.0 . .
C33A C34A C35A 120.0 . .
C34A C35A C36A 120.0 . .
C35A C36A C31A 120.0 . .
C38 C37 P4 113.6(11) . .
C40 C39 P4 114.0(8) . .
C46 C41 C42 116.1(9) . .
C46 C41 P5 120.2(7) . .
C42 C41 P5 123.6(8) . .
C41 C42 C43 120.9(11) . .
C44 C43 C42 121.0(12) . .
C43 C44 C45 119.6(11) . .
C44 C45 C46 119.2(11) . .
C41 C46 C45 122.8(10) . .
C48 C47 P5 110(2) . .
C48A C47A P5 99(3) . .
C50 C49 P5 111.8(10) . .
C52 C51 C56 120.0 . .
C52 C51 P6 124.6(9) . .
C56 C51 P6 115.4(9) . .
C53 C52 C51 120.0 . .
C52 C53 C54 120.0 . .
C55 C54 C53 120.0 . .
C56 C55 C54 120.0 . .
C55 C56 C51 120.0 . .
C52A C51A C56A 120.0 . .
C52A C51A P6 106(2) . .
C56A C51A P6 132(2) . .
C51A C52A C53A 120.0 . .
C54A C53A C52A 120.0 . .
C53A C54A C55A 120.0 . .
C54A C55A C56A 120.0 . .
C55A C56A C51A 120.0 . .
C60 C59 P6 99(3) . .
C60A C59A P6 114(3) . .
C62 C61 P6 114(2) . .
C62A C61A P6 162.5(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S3 2.255(2) .
Cu1 S4 2.354(2) .
Cu1 S1 2.458(2) .
Cu1 Cu9 2.6043(14) .
Cu1 Cu2 2.6281(14) 2_575
Cu1 Cu2 2.6446(15) .
Cu1 Cu4 2.6757(16) .
Cu1 Cu3 2.7888(15) .
Cu1 Cu4 2.8084(15) 2_575
Cu2 S3 2.308(2) .
Cu2 S1 2.360(2) 2_575
Cu2 S4 2.497(2) 2_575
Cu2 Cu6 2.5779(15) .
Cu2 Cu4 2.6211(15) .
Cu2 Cu1 2.6282(14) 2_575
Cu2 Cu4 2.7341(16) 2_575
Cu2 Cu7 2.7473(15) .
Cu3 P4 2.277(2) .
Cu3 S2 2.306(2) .
Cu3 S3 2.324(2) .
Cu3 Cu9 2.5983(16) .
Cu3 Cu6 2.6473(15) .
Cu3 Cu8 3.0039(17) .
Cu4 S1 2.196(2) 2_575
Cu4 S4 2.207(2) .
Cu4 Cu5 2.6232(14) .
Cu4 Cu12 2.6247(16) .
Cu4 Cu2 2.7342(16) 2_575
Cu4 Cu1 2.8084(15) 2_575
Cu4 Cu9 2.9643(14) .
Cu5 P3 2.254(2) .
Cu5 S1 2.287(2) 2_575
Cu5 S6 2.343(2) .
Cu5 Cu11 2.5527(15) .
Cu5 Cu7 2.9483(17) .
Cu6 S3 2.160(2) .
Cu6 S5 2.201(2) .
Cu6 Cu8 2.5782(15) .
Cu6 Cu7 2.5914(14) .
Cu6 Cu11 2.9151(16) .
Cu7 P1 2.256(3) .
Cu7 S1 2.267(2) 2_575
Cu7 S5 2.366(2) .
Cu7 Cu11 2.7749(17) .
Cu8 S2 2.271(3) .
Cu8 P2 2.284(2) .
Cu8 S5 2.325(2) .
Cu8 Cu11 2.6977(16) .
Cu8 Cu10 2.9775(17) .
Cu9 S4 2.176(2) .
Cu9 S2 2.186(2) .
Cu9 Cu10 2.6097(16) .
Cu9 Cu12 2.6797(17) .
Cu10 P5 2.249(3) .
Cu10 S2 2.274(2) .
Cu10 S6 2.345(2) .
Cu10 Cu11 2.5781(18) .
Cu11 S5 2.142(3) .
Cu11 S6 2.187(3) .
Cu12 S6 2.235(3) .
Cu12 P6 2.260(4) .
Cu12 S4 2.370(2) .
S1 Cu4 2.196(2) 2_575
S1 Cu7 2.267(2) 2_575
S1 Cu5 2.287(2) 2_575
S1 Cu2 2.360(2) 2_575
S4 Cu2 2.497(2) 2_575
P1 C1A 1.776(11) .
P1 C7 1.835(11) .
P1 C9 1.861(12) .
P1 C1 1.907(10) .
P2 C11 1.803(10) .
P2 C17 1.827(9) .
P2 C19 1.842(9) .
P3 C27 1.807(13) .
P3 C21 1.820(11) .
P3 C29 1.862(14) .
P4 C31 1.780(12) .
P4 C37 1.799(14) .
P4 C39 1.809(12) .
P4 C31A 1.966(13) .
P5 C47A 1.71(4) .
P5 C49 1.794(16) .
P5 C41 1.826(9) .
P5 C47 2.06(3) .
P6 C51 1.717(11) .
P6 C59 1.75(4) .
P6 C51A 1.77(3) .
P6 C59A 2.07(4) .
P6 C61A 2.150(19) .
P6 C61 2.18(3) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C3A 1.3900 .
C3A C4A 1.3900 .
C4A C5A 1.3900 .
C5A C6A 1.3900 .
C7 C8 1.459(16) .
C9 C10 1.470(17) .
C11 C12 1.377(12) .
C11 C16 1.391(13) .
C12 C13 1.392(15) .
C13 C14 1.355(16) .
C14 C15 1.386(14) .
C15 C16 1.408(14) .
C17 C18 1.525(14) .
C19 C20 1.465(14) .
C21 C26 1.360(15) .
C21 C22A 1.42(2) .
C21 C22 1.49(2) .
C22 C23 1.34(3) .
C22A C23A 1.47(3) .
C23 C24 1.48(4) .
C23A C24A 1.24(3) .
C24 C25 1.44(3) .
C24A C25 1.45(2) .
C25 C26 1.392(16) .
C27 C28 1.53(2) .
C29 C30 1.55(2) .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
C31A C32A 1.3900 .
C31A C36A 1.3900 .
C32A C33A 1.3900 .
C33A C34A 1.3900 .
C34A C35A 1.3900 .
C35A C36A 1.3900 .
C37 C38 1.45(2) .
C39 C40 1.456(17) .
C41 C46 1.348(12) .
C41 C42 1.358(14) .
C42 C43 1.403(17) .
C43 C44 1.308(17) .
C44 C45 1.346(17) .
C45 C46 1.387(13) .
C47 C48 1.45(4) .
C47A C48A 1.43(5) .
C49 C50 1.43(2) .
C51 C52 1.3900 .
C51 C56 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C51A C52A 1.3900 .
C51A C56A 1.3900 .
C52A C53A 1.3900 .
C53A C54A 1.3900 .
C54A C55A 1.3900 .
C55A C56A 1.3900 .
C59 C60 1.554(19) .
C59A C60A 1.526(19) .
C61 C62 1.587(19) .
C61A C62A 1.450(18) .
