#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:23:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180076 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/22/7052281.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_7052281
loop_
_publ_author_name
'Stéphane A. Baudron'
'Mir Wais Hosseini'
'Nathalie Kyritsakas'
_publ_section_title
;
 Octanuclear Cu(<small>I</small>) cubic complex decorated with six
 peripheral chelates
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1083
_journal_paper_doi               10.1039/b603733j
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety
'C72 H36 Cu8 N12 S12, 4(C8 H20 N), 6(C2 H6 O S)'
_chemical_formula_sum            'C116 H152 Cu8 N16 O6 S18'
_chemical_formula_weight         2951.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 124.138(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.0401(13)
_cell_length_b                   17.3267(6)
_cell_length_c                   24.2754(8)
_cell_measurement_reflns_used    5518
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.17
_cell_volume                     13591.3(9)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            77661
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.8855
_exptl_absorpt_correction_T_min  0.7561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       platelet
_exptl_crystal_F_000             6112
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         19820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0666
_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)+(0.1411P)²+13.1410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2466
_reflns_number_gt                11777
_reflns_number_total             19820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603733j.txt
_cod_data_source_block           e419b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        13591.3(8)
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7052281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.184279(17) 0.81176(3) 0.45692(3) 0.02753(14) Uani 1 1 d . . .
Cu2 Cu 0.240483(17) 0.85215(3) 0.42783(3) 0.02873(15) Uani 1 1 d . . .
Cu3 Cu 0.193578(18) 0.65818(3) 0.43891(3) 0.02853(15) Uani 1 1 d . . .
Cu4 Cu 0.248634(17) 0.80378(3) 0.59099(3) 0.02863(15) Uani 1 1 d . . .
S1 S 0.26980(4) 0.94700(6) 0.50369(6) 0.0280(2) Uani 1 1 d . . .
S2 S 0.20720(3) 0.90469(6) 0.53578(6) 0.0272(2) Uani 1 1 d . . .
S3 S 0.15066(3) 0.70869(7) 0.46307(6) 0.0276(2) Uani 1 1 d . . .
S4 S 0.17110(4) 0.84602(6) 0.35645(6) 0.0280(2) Uani 1 1 d . . .
S5 S 0.18275(3) 0.67622(6) 0.33918(5) 0.0273(2) Uani 1 1 d . . .
S6 S 0.27720(4) 0.80101(7) 0.39086(6) 0.0282(2) Uani 1 1 d . . .
N1 N 0.27601(17) 1.2494(3) 0.5921(2) 0.0481(12) Uani 1 1 d . . .
N2 N 0.21021(17) 1.2120(3) 0.6140(3) 0.0544(13) Uani 1 1 d . . .
N3 N 0.11333(16) 0.6158(3) 0.6779(2) 0.0502(12) Uani 1 1 d . . .
N4 N 0.04835(14) 0.5771(3) 0.5341(2) 0.0408(10) Uani 1 1 d . . .
N5 N 0.06545(14) 0.8736(3) 0.0774(2) 0.0414(10) Uani 1 1 d . . .
N6 N 0.06814(15) 0.7006(3) 0.0643(2) 0.0443(11) Uani 1 1 d . . .
C1 C 0.23804(13) 0.9756(2) 0.5305(2) 0.0255(9) Uani 1 1 d . . .
C2 C 0.23770(14) 1.0515(3) 0.5479(2) 0.0295(10) Uani 1 1 d . . .
C3 C 0.26441(15) 1.1151(3) 0.5529(2) 0.0306(10) Uani 1 1 d . . .
C4 C 0.29413(18) 1.1230(3) 0.5388(3) 0.0442(13) Uani 1 1 d . . .
H4 H 0.3008 1.0817 0.5219 0.053 Uiso 1 1 calc R . .
C5 C 0.3138(2) 1.1943(4) 0.5504(3) 0.0567(16) Uani 1 1 d . . .
H5 H 0.3328 1.2021 0.5393 0.068 Uiso 1 1 calc R . .
C6 C 0.3045(2) 1.2538(3) 0.5787(3) 0.0567(17) Uani 1 1 d . . .
H6 H 0.3193 1.2996 0.5888 0.068 Uiso 1 1 calc R . .
C7 C 0.25698(17) 1.1810(3) 0.5791(2) 0.0370(11) Uani 1 1 d . . .
C8 C 0.21302(15) 1.0858(3) 0.5709(2) 0.0325(10) Uani 1 1 d . . .
C9 C 0.18138(17) 1.0575(3) 0.5765(3) 0.0461(14) Uani 1 1 d . . .
H9 H 0.1716 1.0072 0.5642 0.055 Uiso 1 1 calc R . .
C10 C 0.1653(2) 1.1076(4) 0.6013(4) 0.0623(18) Uani 1 1 d . . .
H10 H 0.1442 1.0913 0.6056 0.075 Uiso 1 1 calc R . .
C11 C 0.1808(2) 1.1823(4) 0.6196(4) 0.072(2) Uani 1 1 d . . .
H11 H 0.1699 1.2139 0.6370 0.086 Uiso 1 1 calc R . .
C12 C 0.22485(17) 1.1628(3) 0.5893(3) 0.0360(11) Uani 1 1 d . . .
C13 C 0.16952(14) 0.6881(2) 0.5469(2) 0.0263(9) Uani 1 1 d . . .
C14 C 0.14303(15) 0.6619(2) 0.5638(2) 0.0273(9) Uani 1 1 d . . .
C15 C 0.15158(15) 0.6570(3) 0.6303(2) 0.0316(10) Uani 1 1 d . . .
C16 C 0.18491(18) 0.6795(3) 0.6942(3) 0.0426(12) Uani 1 1 d . . .
H16 H 0.2090 0.6995 0.7006 0.051 Uiso 1 1 calc R . .
C17 C 0.1811(2) 0.6712(4) 0.7473(3) 0.0573(17) Uani 1 1 d . . .
H17 H 0.2021 0.6881 0.7896 0.069 Uiso 1 1 calc R . .
C18 C 0.1458(2) 0.6375(4) 0.7367(3) 0.0619(18) Uani 1 1 d . . .
H18 H 0.1447 0.6295 0.7736 0.074 Uiso 1 1 calc R . .
C19 C 0.11674(16) 0.6255(3) 0.6268(3) 0.0362(11) Uani 1 1 d . . .
C20 C 0.10022(15) 0.6319(3) 0.5187(2) 0.0319(10) Uani 1 1 d . . .
C21 C 0.07409(17) 0.6195(3) 0.4504(3) 0.0430(13) Uani 1 1 d . . .
H21 H 0.0822 0.6333 0.4223 0.052 Uiso 1 1 calc R . .
C22 C 0.03561(17) 0.5858(4) 0.4251(3) 0.0477(14) Uani 1 1 d . . .
H22 H 0.0176 0.5770 0.3797 0.057 Uiso 1 1 calc R . .
C23 C 0.02429(17) 0.5655(3) 0.4681(3) 0.0438(13) Uani 1 1 d . . .
H23 H -0.0014 0.5426 0.4502 0.053 Uiso 1 1 calc R . .
C24 C 0.08536(15) 0.6087(3) 0.5578(3) 0.0320(10) Uani 1 1 d . . .
C25 C 0.15864(14) 0.7662(2) 0.3037(2) 0.0264(9) Uani 1 1 d . . .
C26 C 0.13108(14) 0.7725(3) 0.2360(2) 0.0300(10) Uani 1 1 d . . .
C27 C 0.11174(14) 0.8430(3) 0.1961(2) 0.0312(10) Uani 1 1 d . . .
C28 C 0.11431(16) 0.9223(3) 0.2118(3) 0.0365(11) Uani 1 1 d . . .
H28 H 0.1305 0.9395 0.2556 0.044 Uiso 1 1 calc R . .
C29 C 0.09166(17) 0.9733(3) 0.1592(3) 0.0436(13) Uani 1 1 d . . .
H29 H 0.0923 1.0257 0.1680 0.052 Uiso 1 1 calc R . .
C30 C 0.06802(17) 0.9474(3) 0.0936(3) 0.0435(13) Uani 1 1 d . . .
H30 H 0.0534 0.9834 0.0597 0.052 Uiso 1 1 calc R . .
C31 C 0.08709(15) 0.8246(3) 0.1278(2) 0.0321(10) Uani 1 1 d . . .
C32 C 0.11464(14) 0.7088(3) 0.1864(2) 0.0305(10) Uani 1 1 d . . .
C33 C 0.11705(17) 0.6282(3) 0.1896(3) 0.0405(12) Uani 1 1 d . . .
H33 H 0.1329 0.6033 0.2305 0.049 Uiso 1 1 calc R . .
C34 C 0.09599(18) 0.5864(3) 0.1321(3) 0.0468(14) Uani 1 1 d . . .
H34 H 0.0970 0.5327 0.1337 0.056 Uiso 1 1 calc R . .
C35 C 0.07297(18) 0.6241(4) 0.0710(3) 0.0484(14) Uani 1 1 d . . .
H35 H 0.0602 0.5943 0.0325 0.058 Uiso 1 1 calc R . .
C36 C 0.08866(15) 0.7405(3) 0.1214(2) 0.0340(10) Uani 1 1 d . . .
N7 N 0.99978(16) 0.2288(3) 0.3683(2) 0.0523(13) Uani 1 1 d . . .
C37 C 1.0015(2) 0.1626(5) 0.4084(3) 0.0616(19) Uani 1 1 d . . .
H37A H 0.9760 0.1614 0.4067 0.074 Uiso 1 1 calc R . .
H37B H 1.0241 0.1706 0.4545 0.074 Uiso 1 1 calc R . .
C38 C 1.0071(3) 0.0854(5) 0.3858(5) 0.090(3) Uani 1 1 d . . .
H38A H 1.0074 0.0454 0.4133 0.135 Uiso 1 1 calc R . .
H38B H 1.0329 0.0852 0.3893 0.135 Uiso 1 1 calc R . .
H38C H 0.9848 0.0767 0.3403 0.135 Uiso 1 1 calc R . .
C39 C 0.9641(3) 0.2237(4) 0.2943(3) 0.070(2) Uani 1 1 d . . .
H39A H 0.9631 0.2713 0.2724 0.084 Uiso 1 1 calc R . .
H39B H 0.9699 0.1821 0.2739 0.084 Uiso 1 1 calc R . .
C40 C 0.9224(3) 0.2102(6) 0.2818(4) 0.096(3) Uani 1 1 d . . .
H40A H 0.9019 0.2073 0.2348 0.144 Uiso 1 1 calc R . .
H40B H 0.9158 0.2520 0.3003 0.144 Uiso 1 1 calc R . .
H40C H 0.9227 0.1627 0.3025 0.144 Uiso 1 1 calc R . .
C41 C 0.9934(2) 0.3006(5) 0.3991(3) 0.068(2) Uani 1 1 d . . .
H41A H 0.9675 0.2945 0.3954 0.082 Uiso 1 1 calc R . .
H41B H 1.0154 0.3019 0.4461 0.082 Uiso 1 1 calc R . .
C42 C 0.9926(3) 0.3782(5) 0.3689(4) 0.080(2) Uani 1 1 d . . .
H42A H 0.9883 0.4186 0.3915 0.120 Uiso 1 1 calc R . .
H42B H 0.9705 0.3787 0.3226 0.120 Uiso 1 1 calc R . .
H42C H 1.0185 0.3863 0.3738 0.120 Uiso 1 1 calc R . .
C43 C 1.0398(2) 0.2371(6) 0.3691(4) 0.094(2) Uani 1 1 d . . .
H43A H 1.0416 0.1938 0.3455 0.112 Uiso 1 1 calc R . .
H43B H 1.0380 0.2839 0.3456 0.112 Uiso 1 1 calc R . .
C44 C 1.0788(2) 0.2401(6) 0.4390(4) 0.094(2) Uani 1 1 d . . .
H44A H 1.1025 0.2447 0.4367 0.141 Uiso 1 1 calc R . .
H44B H 1.0811 0.1936 0.4623 0.141 Uiso 1 1 calc R . .
H44C H 1.0776 0.2838 0.4621 0.141 Uiso 1 1 calc R . .
N8 N 0.25178(16) 0.4390(3) 0.7025(3) 0.0525(13) Uani 1 1 d . . .
C45 C 0.2769(2) 0.4815(4) 0.6818(4) 0.0578(16) Uani 1 1 d . . .
H45A H 0.2598 0.5220 0.6507 0.069 Uiso 1 1 calc R . .
H45B H 0.3003 0.5061 0.7208 0.069 Uiso 1 1 calc R . .
C46 C 0.2931(3) 0.4320(5) 0.6499(4) 0.083(2) Uani 1 1 d . . .
H46A H 0.3085 0.4634 0.6386 0.124 Uiso 1 1 calc R . .
H46B H 0.2703 0.4085 0.6104 0.124 Uiso 1 1 calc R . .
H46C H 0.3108 0.3925 0.6806 0.124 Uiso 1 1 calc R . .
C47 C 0.2122(2) 0.4074(4) 0.6429(4) 0.071(2) Uani 1 1 d . . .
H47A H 0.1981 0.3783 0.6586 0.086 Uiso 1 1 calc R . .
H47B H 0.2193 0.3716 0.6201 0.086 Uiso 1 1 calc R . .
C48 C 0.1822(2) 0.4669(4) 0.5928(3) 0.0605(17) Uani 1 1 d . . .
H48A H 0.1582 0.4412 0.5568 0.091 Uiso 1 1 calc R . .
H48B H 0.1954 0.4954 0.5757 0.091 Uiso 1 1 calc R . .
H48C H 0.1740 0.5018 0.6142 0.091 Uiso 1 1 calc R . .
C49 C 0.2751(2) 0.3703(4) 0.7465(4) 0.084(3) Uani 1 1 d . . .
H49A H 0.2814 0.3354 0.7221 0.101 Uiso 1 1 calc R . .
H49B H 0.2571 0.3430 0.7556 0.101 Uiso 1 1 calc R . .
C50 C 0.3156(2) 0.3906(5) 0.8131(4) 0.089(3) Uani 1 1 d . . .
H50A H 0.3289 0.3440 0.8371 0.134 Uiso 1 1 calc R . .
H50B H 0.3095 0.4224 0.8390 0.134 Uiso 1 1 calc R . .
H50C H 0.3336 0.4180 0.8048 0.134 Uiso 1 1 calc R . .
C51 C 0.2437(2) 0.4996(4) 0.7408(4) 0.0615(17) Uani 1 1 d . . .
H51A H 0.2702 0.5190 0.7776 0.074 Uiso 1 1 calc R . .
H51B H 0.2288 0.5427 0.7113 0.074 Uiso 1 1 calc R . .
C52 C 0.2196(3) 0.4709(7) 0.7679(4) 0.104(3) Uani 1 1 d . . .
H52A H 0.2161 0.5121 0.7907 0.157 Uiso 1 1 calc R . .
H52B H 0.2344 0.4293 0.7984 0.157 Uiso 1 1 calc R . .
H52C H 0.1930 0.4529 0.7319 0.157 Uiso 1 1 calc R . .
S7A S 0.42191(14) 0.6825(3) 0.4628(2) 0.0805(17) Uiso 0.539(8) 1 d P A 1
C53A C 0.4026(4) 0.6327(8) 0.4998(7) 0.068(4) Uiso 0.539(8) 1 d P A 1
S7B S 0.4457(3) 0.6286(7) 0.5017(6) 0.168(4) Uiso 0.461(8) 1 d P A 2
C53B C 0.4318(7) 0.5888(14) 0.5439(12) 0.104(7) Uiso 0.461(8) 1 d P A 2
O1 O 0.4268(3) 0.6301(6) 0.4272(5) 0.148(3) Uani 1 1 d . . .
C54 C 0.4708(3) 0.7017(6) 0.5302(5) 0.098(3) Uani 1 1 d . . .
C55 C 0.3888(7) 0.0222(15) 0.5984(12) 0.263(10) Uiso 1 1 d . . .
S8A S 0.4281(3) 0.0356(6) 0.6721(5) 0.1191(14) Uiso 0.336(5) 1 d P B 3
O2A O 0.4480(5) 0.0992(10) 0.7022(8) 0.063(4) Uiso 0.336(5) 1 d P B 3
C56A C 0.4227(9) -0.0110(17) 0.7344(15) 0.092(8) Uiso 0.336(5) 1 d P B 3
S8B S 0.40144(16) 0.0726(3) 0.6700(3) 0.1191(14) Uiso 0.664(5) 1 d P B 4
O2B O 0.4316(4) 0.1288(8) 0.6933(7) 0.125(4) Uiso 0.664(5) 1 d P B 4
C56B C 0.3903(6) -0.0011(11) 0.6861(10) 0.122(6) Uiso 0.664(5) 1 d P B 4
S9 S 0.09009(10) 0.03017(19) 0.31873(15) 0.1106(9) Uani 1 1 d . . .
O3 O 0.0593(2) 0.0840(4) 0.3061(4) 0.125(3) Uani 1 1 d . . .
C57 C 0.0694(4) -0.0608(8) 0.3171(8) 0.168(6) Uani 1 1 d . . .
H57A H 0.0479 -0.0739 0.2721 0.253 Uiso 1 1 calc R . .
H57B H 0.0582 -0.0591 0.3435 0.253 Uiso 1 1 calc R . .
H57C H 0.0909 -0.0990 0.3349 0.253 Uiso 1 1 calc R . .
C58 C 0.1237(3) 0.0265(8) 0.4004(5) 0.133(4) Uani 1 1 d . . .
H58A H 0.1400 0.0728 0.4154 0.200 Uiso 1 1 calc R . .
H58B H 0.1414 -0.0174 0.4118 0.200 Uiso 1 1 calc R . .
H58C H 0.1090 0.0221 0.4215 0.200 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
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
S2 Cu1 S3 118.17(5) . . ?
S2 Cu1 S4 117.75(5) . . ?
S3 Cu1 S4 119.04(5) . . ?
S2 Cu1 Cu2 92.43(4) . . ?
S3 Cu1 Cu2 142.39(4) . . ?
S4 Cu1 Cu2 52.37(3) . . ?
S2 Cu1 Cu3 142.75(4) . . ?
S3 Cu1 Cu3 51.89(3) . . ?
S4 Cu1 Cu3 93.03(4) . . ?
Cu2 Cu1 Cu3 90.57(2) . . ?
S2 Cu1 Cu4 51.54(3) . . ?
S3 Cu1 Cu4 93.43(4) . . ?
S4 Cu1 Cu4 141.32(4) . . ?
Cu2 Cu1 Cu4 89.21(2) . . ?
Cu3 Cu1 Cu4 91.42(2) . . ?
S1 Cu2 S4 120.31(5) . . ?
S1 Cu2 S6 117.95(5) . . ?
S4 Cu2 S6 115.67(5) . . ?
S1 Cu2 Cu1 95.10(4) . . ?
S4 Cu2 Cu1 52.91(3) . . ?
S6 Cu2 Cu1 141.25(4) . . ?
S1 Cu2 Cu3 51.79(3) . 7_566 ?
S4 Cu2 Cu3 144.82(4) . 7_566 ?
S6 Cu2 Cu3 93.29(4) . 7_566 ?
Cu1 Cu2 Cu3 92.07(2) . 7_566 ?
S1 Cu2 Cu4 141.53(4) . 7_566 ?
S4 Cu2 Cu4 93.20(4) . 7_566 ?
S6 Cu2 Cu4 50.97(3) . 7_566 ?
Cu1 Cu2 Cu4 90.70(2) . 7_566 ?
Cu3 Cu2 Cu4 90.09(2) 7_566 7_566 ?
S5 Cu3 S3 120.97(5) . . ?
S5 Cu3 S1 116.89(5) . 7_566 ?
S3 Cu3 S1 117.55(5) . 7_566 ?
S5 Cu3 Cu1 94.31(4) . . ?
S3 Cu3 Cu1 52.87(3) . . ?
S1 Cu3 Cu1 141.11(4) 7_566 . ?
S5 Cu3 Cu2 139.14(4) . 7_566 ?
S3 Cu3 Cu2 93.47(4) . 7_566 ?
S1 Cu3 Cu2 51.54(3) 7_566 7_566 ?
Cu1 Cu3 Cu2 89.77(2) . 7_566 ?
S5 Cu3 Cu4 51.53(3) . 7_566 ?
S3 Cu3 Cu4 143.42(4) . 7_566 ?
S1 Cu3 Cu4 91.54(4) 7_566 7_566 ?
Cu1 Cu3 Cu4 90.62(2) . 7_566 ?
Cu2 Cu3 Cu4 87.84(2) 7_566 7_566 ?
S6 Cu4 S2 119.76(5) 7_566 . ?
S6 Cu4 S5 116.98(5) 7_566 7_566 ?
S2 Cu4 S5 118.93(5) . 7_566 ?
S6 Cu4 Cu1 93.43(4) 7_566 . ?
S2 Cu4 Cu1 52.26(3) . . ?
S5 Cu4 Cu1 141.66(4) 7_566 . ?
S6 Cu4 Cu3 139.24(4) 7_566 7_566 ?
S2 Cu4 Cu3 94.42(4) . 7_566 ?
S5 Cu4 Cu3 50.94(3) 7_566 7_566 ?
Cu1 Cu4 Cu3 90.86(2) . 7_566 ?
S6 Cu4 Cu2 51.56(3) 7_566 7_566 ?
S2 Cu4 Cu2 140.85(4) . 7_566 ?
S5 Cu4 Cu2 92.62(4) 7_566 7_566 ?
Cu1 Cu4 Cu2 88.70(2) . 7_566 ?
Cu3 Cu4 Cu2 88.11(2) 7_566 7_566 ?
C1 S1 Cu2 111.59(15) . . ?
C1 S1 Cu3 109.43(15) . 7_566 ?
Cu2 S1 Cu3 76.67(4) . 7_566 ?
C1 S2 Cu4 106.97(15) . . ?
C1 S2 Cu1 113.16(15) . . ?
Cu4 S2 Cu1 76.20(4) . . ?
C13 S3 Cu3 109.44(15) . . ?
C13 S3 Cu1 110.57(15) . . ?
Cu3 S3 Cu1 75.24(4) . . ?
C25 S4 Cu2 108.60(15) . . ?
C25 S4 Cu1 112.31(15) . . ?
Cu2 S4 Cu1 74.72(4) . . ?
C25 S5 Cu3 112.01(15) . . ?
C25 S5 Cu4 108.24(15) . 7_566 ?
Cu3 S5 Cu4 77.53(4) . 7_566 ?
C13 S6 Cu4 111.26(15) 7_566 7_566 ?
C13 S6 Cu2 108.90(15) 7_566 . ?
Cu4 S6 Cu2 77.48(4) 7_566 . ?
C6 N1 C7 115.1(5) . . ?
C11 N2 C12 114.1(5) . . ?
C18 N3 C19 115.7(5) . . ?
C24 N4 C23 116.0(4) . . ?
C30 N5 C31 116.1(5) . . ?
C35 N6 C36 115.1(5) . . ?
C2 C1 S1 120.6(3) . . ?
C2 C1 S2 120.9(3) . . ?
S1 C1 S2 118.5(2) . . ?
C1 C2 C3 127.5(4) . . ?
C1 C2 C8 128.0(4) . . ?
C3 C2 C8 104.4(4) . . ?
C4 C3 C7 116.3(5) . . ?
C4 C3 C2 134.7(5) . . ?
C7 C3 C2 109.0(4) . . ?
C3 C4 C5 118.5(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 119.2(6) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N1 C6 C5 124.5(5) . . ?
N1 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
N1 C7 C3 126.4(5) . . ?
N1 C7 C12 125.1(5) . . ?
C3 C7 C12 108.5(4) . . ?
C12 C8 C9 116.8(5) . . ?
C12 C8 C2 109.5(4) . . ?
C9 C8 C2 133.6(4) . . ?
C10 C9 C8 117.4(5) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
C9 C10 C11 119.7(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N2 C11 C10 125.0(6) . . ?
N2 C11 H11 117.5 . . ?
C10 C11 H11 117.5 . . ?
N2 C12 C8 127.0(5) . . ?
N2 C12 C7 124.5(5) . . ?
C8 C12 C7 108.5(4) . . ?
C14 C13 S6 119.9(3) . 7_566 ?
C14 C13 S3 120.6(3) . . ?
S6 C13 S3 119.5(3) 7_566 . ?
C13 C14 C15 127.1(4) . . ?
C13 C14 C20 127.9(4) . . ?
C15 C14 C20 105.0(4) . . ?
C16 C15 C19 115.7(5) . . ?
C16 C15 C14 134.4(4) . . ?
C19 C15 C14 109.8(4) . . ?
C17 C16 C15 118.7(5) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C18 C17 C16 119.2(6) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
N3 C18 C17 124.8(6) . . ?
N3 C18 H18 117.6 . . ?
C17 C18 H18 117.6 . . ?
N3 C19 C15 125.7(5) . . ?
N3 C19 C24 126.3(5) . . ?
C15 C19 C24 107.9(4) . . ?
C21 C20 C24 116.8(4) . . ?
C21 C20 C14 134.4(4) . . ?
C24 C20 C14 108.7(4) . . ?
C22 C21 C20 118.5(5) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
N4 C23 C22 123.7(5) . . ?
N4 C23 H23 118.2 . . ?
C22 C23 H23 118.2 . . ?
N4 C24 C20 125.2(5) . . ?
N4 C24 C19 126.2(4) . . ?
C20 C24 C19 108.6(4) . . ?
C26 C25 S4 121.3(3) . . ?
C26 C25 S5 119.7(3) . . ?
S4 C25 S5 118.9(2) . . ?
C25 C26 C27 128.3(4) . . ?
C25 C26 C32 127.1(4) . . ?
C27 C26 C32 104.6(4) . . ?
C31 C27 C28 115.8(4) . . ?
C31 C27 C26 110.2(4) . . ?
C28 C27 C26 134.0(4) . . ?
C29 C28 C27 117.4(5) . . ?
C29 C28 H28 121.3 . . ?
C27 C28 H28 121.3 . . ?
C28 C29 C30 121.1(5) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
N5 C30 C29 122.8(5) . . ?
N5 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
N5 C31 C27 126.8(5) . . ?
N5 C31 C36 125.2(4) . . ?
C27 C31 C36 107.9(4) . . ?
C33 C32 C36 115.4(4) . . ?
C33 C32 C26 135.3(4) . . ?
C36 C32 C26 109.1(4) . . ?
C34 C33 C32 119.4(5) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
N6 C35 C34 123.9(5) . . ?
N6 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
N6 C36 C32 126.1(5) . . ?
N6 C36 C31 125.8(4) . . ?
C32 C36 C31 108.0(4) . . ?
C37 N7 C39 113.5(5) . . ?
C37 N7 C41 105.4(5) . . ?
C39 N7 C41 109.0(5) . . ?
C37 N7 C43 112.9(6) . . ?
C39 N7 C43 105.4(5) . . ?
C41 N7 C43 110.7(6) . . ?
N7 C37 C38 114.0(6) . . ?
N7 C37 H37A 108.7 . . ?
C38 C37 H37A 108.7 . . ?
N7 C37 H37B 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N7 114.5(6) . . ?
C40 C39 H39A 108.6 . . ?
N7 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
N7 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N7 116.5(5) . . ?
C42 C41 H41A 108.2 . . ?
N7 C41 H41A 108.2 . . ?
C42 C41 H41B 108.2 . . ?
N7 C41 H41B 108.2 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N7 112.8(6) . . ?
C44 C43 H43A 109.0 . . ?
N7 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
N7 C43 H43B 109.0 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 N8 C49 106.1(5) . . ?
C47 N8 C45 111.3(6) . . ?
C49 N8 C45 111.7(5) . . ?
C47 N8 C51 112.3(6) . . ?
C49 N8 C51 110.7(6) . . ?
C45 N8 C51 104.9(4) . . ?
C46 C45 N8 115.3(6) . . ?
C46 C45 H45A 108.5 . . ?
N8 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
N8 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N8 C47 C48 115.8(5) . . ?
N8 C47 H47A 108.3 . . ?
C48 C47 H47A 108.3 . . ?
N8 C47 H47B 108.3 . . ?
C48 C47 H47B 108.3 . . ?
H47A C47 H47B 107.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N8 C49 C50 114.7(6) . . ?
N8 C49 H49A 108.6 . . ?
C50 C49 H49A 108.6 . . ?
N8 C49 H49B 108.6 . . ?
C50 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N8 115.2(7) . . ?
C52 C51 H51A 108.5 . . ?
N8 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
N8 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O1 S7A C53A 105.3(7) . . ?
O1 S7A C54 105.2(6) . . ?
C53A S7A C54 100.4(6) . . ?
C54 S7B O1 106.7(9) . . ?
C54 S7B C53B 116.4(12) . . ?
O1 S7B C53B 132.1(12) . . ?
S7A O1 S7B 52.6(5) . . ?
S7B C54 S7A 46.4(5) . . ?
S8A C55 S8B 41.7(7) . . ?
O2A S8A C55 130.3(14) . . ?
O2A S8A C56A 102.5(13) . . ?
C55 S8A C56A 112.3(14) . . ?
O2B S8B C56B 144.5(11) . . ?
O2B S8B C55 117.3(10) . . ?
C56B S8B C55 82.6(11) . . ?
O3 S9 C58 106.9(6) . . ?
O3 S9 C57 105.3(6) . . ?
C58 S9 C57 92.1(7) . . ?
S9 C57 H57A 109.5 . . ?
S9 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
S9 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S9 C58 H58A 109.5 . . ?
S9 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
S9 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
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
Cu1 S2 2.2663(12) . ?
Cu1 S3 2.2704(12) . ?
Cu1 S4 2.2709(13) . ?
Cu1 Cu2 2.7462(8) . ?
Cu1 Cu3 2.7536(8) . ?
Cu1 Cu4 2.7833(8) . ?
Cu2 S1 2.2441(13) . ?
Cu2 S4 2.2547(13) . ?
Cu2 S6 2.2560(13) . ?
Cu2 Cu3 2.7886(8) 7_566 ?
Cu2 Cu4 2.8119(8) 7_566 ?
Cu3 S5 2.2337(12) . ?
Cu3 S3 2.2406(13) . ?
Cu3 S1 2.2518(13) 7_566 ?
Cu3 Cu2 2.7886(8) 7_566 ?
Cu3 Cu4 2.8088(8) 7_566 ?
Cu4 S6 2.2375(13) 7_566 ?
Cu4 S2 2.2443(12) . ?
Cu4 S5 2.2523(13) 7_566 ?
Cu4 Cu3 2.8088(8) 7_566 ?
Cu4 Cu2 2.8119(8) 7_566 ?
S1 C1 1.765(4) . ?
S1 Cu3 2.2518(13) 7_566 ?
S2 C1 1.775(4) . ?
S3 C13 1.768(5) . ?
S4 C25 1.757(4) . ?
S5 C25 1.774(5) . ?
S5 Cu4 2.2523(13) 7_566 ?
S6 C13 1.766(5) 7_566 ?
S6 Cu4 2.2375(13) 7_566 ?
N1 C6 1.325(9) . ?
N1 C7 1.340(6) . ?
N2 C11 1.331(9) . ?
N2 C12 1.341(7) . ?
N3 C18 1.325(8) . ?
N3 C19 1.332(7) . ?
N4 C24 1.336(6) . ?
N4 C23 1.341(7) . ?
N5 C30 1.324(7) . ?
N5 C31 1.332(6) . ?
N6 C35 1.336(8) . ?
N6 C36 1.338(6) . ?
C1 C2 1.383(6) . ?
C2 C3 1.475(6) . ?
C2 C8 1.482(7) . ?
C3 C4 1.389(7) . ?
C3 C7 1.415(7) . ?
C4 C5 1.398(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.442(8) . ?
C8 C12 1.400(7) . ?
C8 C9 1.406(7) . ?
C9 C10 1.391(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C14 1.386(6) . ?
C13 S6 1.766(5) 7_566 ?
C14 C15 1.457(6) . ?
C14 C20 1.486(7) . ?
C15 C16 1.409(7) . ?
C15 C19 1.422(7) . ?
C16 C17 1.385(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.445(7) . ?
C20 C21 1.393(7) . ?
C20 C24 1.419(7) . ?
C21 C22 1.392(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C25 C26 1.374(6) . ?
C26 C27 1.476(7) . ?
C26 C32 1.486(6) . ?
C27 C31 1.408(7) . ?
C27 C28 1.415(7) . ?
C28 C29 1.387(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.394(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.470(7) . ?
C32 C33 1.400(7) . ?
C32 C36 1.423(6) . ?
C33 C34 1.364(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(8) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
N7 C37 1.484(8) . ?
N7 C39 1.539(8) . ?
N7 C41 1.541(9) . ?
N7 C43 1.559(8) . ?
C37 C38 1.509(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.497(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.522(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.517(12) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
N8 C47 1.507(8) . ?
N8 C49 1.514(8) . ?
N8 C45 1.522(8) . ?
N8 C51 1.548(9) . ?
C45 C46 1.510(9) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.523(9) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.539(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.502(10) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
S7A O1 1.340(9) . ?
S7A C53A 1.696(15) . ?
S7A C54 1.709(11) . ?
S7B C54 1.509(14) . ?
S7B O1 1.525(13) . ?
S7B C53B 1.56(3) . ?
C55 S8A 1.59(2) . ?
C55 S8B 1.75(2) . ?
S8A O2A 1.310(17) . ?
S8A C56A 1.83(3) . ?
S8B O2B 1.382(13) . ?
S8B C56B 1.472(19) . ?
S9 O3 1.412(6) . ?
S9 C58 1.654(11) . ?
S9 C57 1.761(13) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
