#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:25:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179578 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/43/4504300.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_4504300
loop_
_publ_author_name
'Alam, Md. Akhtarul'
'Koner, Rik Rani'
'Das, Amrita'
'Nethaji, Munirathinum'
'Ray, Manabendra'
_publ_section_title
;
 Rationalizing the Effects of Amino Acid Side Chain, Pyridine, and
 Imidazole on the Assembly and Reversible Disassembly of a Octanuclear
 Cu(II) Complex
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1818
_journal_paper_doi               10.1021/cg070250s
_journal_volume                  7
_journal_year                    2007
_chemical_absolute_configuration syn
_chemical_compound_source        Synthesized
_chemical_formula_moiety         'C24 H28 Cu2 N2 O6 S2, C24 H27 Cu2 N2 O6 S2'
_chemical_formula_sum            'C48 H55 Cu4 N4 O12 S4'
_chemical_formula_weight         1262.44
_chemical_name_common            Cu2(L-Salmet)2
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 106.032(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.337(8)
_cell_length_b                   8.622(5)
_cell_length_c                   23.425(16)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    298(2)
_cell_volume                     2589(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20081
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.25
_diffrn_reflns_theta_min         0.90
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.847
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1294
_exptl_crystal_recrystallization_method DMF-diethylether
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.041(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         10275
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          10.619
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                9554
_reflns_number_total             10275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070250ssi20070625_105742.cif
_cod_data_source_block           cusaldimer
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4504300
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.83784(5) 0.87227(9) -0.02114(3) 0.02490(18) Uani 1 1 d . A 1
Cu2 Cu 0.64103(5) 0.76678(8) 0.00539(3) 0.02535(18) Uani 1 1 d . . 1
Cu3 Cu 0.64085(5) 0.22099(9) 0.48076(3) 0.0306(2) Uani 1 1 d . . 1
Cu4 Cu 0.86657(5) 0.30160(10) 0.50573(3) 0.0308(2) Uani 1 1 d . . 1
C6A C 0.8068(5) 0.9073(7) 0.1002(3) 0.0265(13) Uani 1 1 d . A 1
C8A C 0.5650(5) 0.6495(8) 0.0965(3) 0.0313(14) Uani 1 1 d . A 1
H8 H 0.6334 0.6190 0.1222 0.038 Uiso 1 1 calc R A 1
C7A C 0.6254(5) 0.9269(8) 0.1130(3) 0.0320(14) Uani 1 1 d . A 1
H7A H 0.5949 0.9234 0.1461 0.038 Uiso 1 1 calc R A 1
H7B H 0.6084 1.0270 0.0938 0.038 Uiso 1 1 calc R A 1
C10A C 0.4879(5) 0.6477(10) 0.1348(3) 0.0412(17) Uani 1 1 d . A 1
H9A H 0.5158 0.7103 0.1700 0.049 Uiso 1 1 calc R A 1
H9B H 0.4807 0.5422 0.1475 0.049 Uiso 1 1 calc R A 1
C2A C 0.7862(5) 0.9236(10) 0.1984(3) 0.0404(17) Uani 1 1 d . A 1
H5 H 0.7436 0.9254 0.2239 0.048 Uiso 1 1 calc R A 1
C5A C 0.9153(5) 0.9166(8) 0.1247(3) 0.0311(14) Uani 1 1 d . A 1
H2 H 0.9594 0.9159 0.1001 0.037 Uiso 1 1 calc R A 1
C4A C 0.9562(5) 0.9269(9) 0.1855(3) 0.0388(16) Uani 1 1 d . A 1
H3 H 1.0281 0.9321 0.2016 0.047 Uiso 1 1 calc R A 1
C11A C 0.3803(5) 0.7098(11) 0.1011(4) 0.050(2) Uani 1 1 d . A 1
H10A H 0.3546 0.6535 0.0641 0.060 Uiso 1 1 calc R A 1
H10B H 0.3859 0.8184 0.0917 0.060 Uiso 1 1 calc R A 1
C1A C 0.7410(4) 0.9150(7) 0.1367(3) 0.0264(13) Uani 1 1 d . A 1
C3A C 0.8940(6) 0.9296(11) 0.2217(3) 0.0483(19) Uani 1 1 d . A 1
H4 H 0.9231 0.9355 0.2626 0.058 Uiso 1 1 calc R A 1
N1A N 0.5777(4) 0.8058(6) 0.0707(2) 0.0265(11) Uani 1 1 d . A 1
H1 H 0.5118 0.8394 0.0530 0.032 Uiso 1 1 calc R A 1
O3A O 0.7646(3) 0.8965(5) 0.04024(18) 0.0259(9) Uani 1 1 d . A 1
O3 O 0.7134(3) 0.7480(6) -0.05550(17) 0.0270(9) Uani 1 1 d . A 1
C6 C 0.6787(4) 0.7033(7) -0.1128(3) 0.0267(12) Uani 1 1 d . A 1
C1 C 0.7473(5) 0.6882(7) -0.1486(2) 0.0249(12) Uani 1 1 d . A 1
C7 C 0.8624(5) 0.7184(8) -0.1245(3) 0.0300(13) Uani 1 1 d . A 1
H200 H 0.8937 0.6389 -0.0958 0.036 Uiso 1 1 calc R A 1
H17B H 0.8953 0.7145 -0.1566 0.036 Uiso 1 1 calc R A 1
C5 C 0.5724(5) 0.6746(9) -0.1381(3) 0.0335(15) Uani 1 1 d . A 1
H12 H 0.5259 0.6892 -0.1155 0.040 Uiso 1 1 calc R A 1
C3 C 0.6031(6) 0.6055(12) -0.2304(3) 0.053(2) Uani 1 1 d . A 1
H14 H 0.5779 0.5723 -0.2695 0.063 Uiso 1 1 calc R A 1
C4 C 0.5355(5) 0.6247(10) -0.1963(3) 0.0419(17) Uani 1 1 d . A 1
H13 H 0.4648 0.6042 -0.2123 0.050 Uiso 1 1 calc R A 1
C2 C 0.7083(5) 0.6350(10) -0.2071(3) 0.0405(17) Uani 1 1 d . A 1
H15 H 0.7537 0.6195 -0.2305 0.049 Uiso 1 1 calc R A 1
N1 N 0.8797(3) 0.8727(7) -0.0957(2) 0.0246(10) Uani 1 1 d . A 1
H2A H 0.8385 0.9421 -0.1209 0.030 Uiso 1 1 calc R A 1
C9A C 0.5359(5) 0.5336(8) 0.0455(3) 0.0306(14) Uani 1 1 d . A 1
O1A O 0.5656(4) 0.5660(6) -0.0004(2) 0.0346(11) Uani 1 1 d . A 1
O2 O 0.9271(4) 0.6450(6) 0.0233(2) 0.0410(12) Uani 1 1 d . . 1
S1A S 0.28999(17) 0.6888(3) 0.14499(12) 0.0604(6) Uani 1 1 d . A 1
C12A C 0.1876(6) 0.8093(11) 0.1032(5) 0.069(3) Uani 1 1 d . A 1
H19A H 0.1316 0.8104 0.1216 0.104 Uiso 1 1 calc R A 1
H19B H 0.1627 0.7697 0.0635 0.104 Uiso 1 1 calc R A 1
H19C H 0.2133 0.9129 0.1020 0.104 Uiso 1 1 calc R A 1
C9 C 1.0047(5) 1.0471(8) -0.0296(3) 0.0298(13) Uani 1 1 d . . 1
C8 C 0.9897(4) 0.9315(8) -0.0807(3) 0.0260(12) Uani 1 1 d . A 1
H20 H 1.0367 0.8436 -0.0667 0.031 Uiso 1 1 calc R A 1
O1 O 0.9443(3) 1.0303(6) 0.0039(2) 0.0329(10) Uani 1 1 d . A 1
C6B C 0.7162(5) 0.3692(8) 0.3878(3) 0.0316(13) Uani 1 1 d . B 1
C5B C 0.7972(6) 0.3831(11) 0.3607(4) 0.0489(19) Uani 1 1 d . B 1
H24 H 0.8657 0.3702 0.3837 0.059 Uiso 1 1 calc R B 1
C1B C 0.6128(5) 0.3888(8) 0.3512(3) 0.0310(13) Uani 1 1 d . B 1
C2B C 0.5971(6) 0.4191(11) 0.2922(3) 0.050(2) Uani 1 1 d . B 1
H26 H 0.5292 0.4305 0.2682 0.060 Uiso 1 1 calc R B 1
C4B C 0.7790(7) 0.4143(14) 0.3031(4) 0.065(3) Uani 1 1 d . B 1
H25 H 0.8349 0.4234 0.2868 0.078 Uiso 1 1 calc R B 1
C5C C 0.7032(5) 0.1980(11) 0.6256(3) 0.0452(18) Uani 1 1 d . C 1
H30 H 0.6358 0.2067 0.6007 0.054 Uiso 1 1 calc R C 1
C3C C 0.8193(6) 0.1810(13) 0.7231(3) 0.057(2) Uani 1 1 d . C 1
H32 H 0.8303 0.1771 0.7641 0.068 Uiso 1 1 calc R C 1
C6C C 0.7871(5) 0.1840(8) 0.6020(3) 0.0316(14) Uani 1 1 d . C 1
C1C C 0.8872(5) 0.1676(7) 0.6387(3) 0.0281(13) Uani 1 1 d . C 1
C7C C 0.9772(5) 0.1339(9) 0.6136(3) 0.0352(15) Uani 1 1 d . C 1
H33A H 1.0406 0.1303 0.6461 0.042 Uiso 1 1 calc R C 1
H33B H 0.9671 0.0317 0.5956 0.042 Uiso 1 1 calc R C 1
C2C C 0.9015(6) 0.1689(10) 0.6991(3) 0.0436(17) Uani 1 1 d . C 1
H31 H 0.9688 0.1614 0.7243 0.052 Uiso 1 1 calc R C 1
O3B O 0.7347(3) 0.3377(6) 0.44560(19) 0.0306(10) Uani 1 1 d . B 1
O3C O 0.7713(3) 0.1876(6) 0.54210(18) 0.0303(10) Uani 1 1 d . C 1
N1C N 0.9930(4) 0.2462(8) 0.5686(2) 0.0342(12) Uani 1 1 d . C 1
H3A H 1.0363 0.1987 0.5501 0.041 Uiso 1 1 calc R C 1
C7B C 0.5214(5) 0.3795(9) 0.3769(3) 0.0333(14) Uani 1 1 d . B 1
H34A H 0.5246 0.4640 0.4047 0.040 Uiso 1 1 calc R B 1
H34B H 0.4569 0.3890 0.3454 0.040 Uiso 1 1 calc R B 1
N1B N 0.5232(4) 0.2266(7) 0.4083(2) 0.0287(11) Uani 1 1 d . B 1
H4A H 0.5326 0.1498 0.3836 0.034 Uiso 1 1 calc R B 1
O1B O 0.5563(3) 0.0674(7) 0.5073(2) 0.0413(12) Uani 1 1 d . B 1
O1C O 0.9443(4) 0.4938(7) 0.5006(2) 0.0418(12) Uani 1 1 d . C 1
C9C C 1.0230(6) 0.5153(10) 0.5456(3) 0.0435(18) Uani 1 1 d . C 1
C8C C 1.0468(6) 0.3918(10) 0.5946(3) 0.0461(18) Uani 1 1 d . C 1
H35 H 1.0134 0.4263 0.6248 0.055 Uiso 1 1 calc R C 1
C9B C 0.4627(5) 0.0595(8) 0.4736(3) 0.0331(14) Uani 1 1 d . B 1
C8B C 0.4293(5) 0.1894(9) 0.4277(3) 0.0344(14) Uani 1 1 d . B 1
H37 H 0.4112 0.2807 0.4477 0.041 Uiso 1 1 calc R B 1
O2A O 0.4892(4) 0.4157(6) 0.0529(2) 0.0430(12) Uani 1 1 d . . 1
C11 C 1.1310(6) 1.0182(9) -0.1317(4) 0.0434(18) Uani 1 1 d . A 1
H40A H 1.1639 1.0729 -0.0952 0.052 Uiso 1 1 calc R A 1
H40B H 1.1379 1.0825 -0.1644 0.052 Uiso 1 1 calc R A 1
C10 C 1.0145(5) 1.0000(10) -0.1365(3) 0.0393(16) Uani 1 1 d . A 1
H39A H 0.9834 0.9336 -0.1701 0.047 Uiso 1 1 calc R A 1
H39B H 0.9816 1.1009 -0.1447 0.047 Uiso 1 1 calc R A 1
S1 S 1.2011(2) 0.8402(3) -0.13265(12) 0.0628(6) Uani 1 1 d . . .
C3B C 0.6787(7) 0.4333(14) 0.2670(4) 0.067(3) Uani 1 1 d . . .
H42 H 0.6665 0.4551 0.2268 0.081 Uiso 1 1 calc R B 1
C4C C 0.7208(6) 0.1987(13) 0.6864(3) 0.055(2) Uani 1 1 d . . .
H43 H 0.6650 0.2114 0.7026 0.066 Uiso 1 1 calc R C 1
O2C O 1.0783(5) 0.6352(8) 0.5525(3) 0.0650(19) Uani 1 1 d . . .
C10B C 0.3349(5) 0.1462(11) 0.3767(3) 0.0476(19) Uani 1 1 d . . .
H45A H 0.3319 0.2156 0.3436 0.057 Uiso 1 1 calc R B 1
H45B H 0.3448 0.0419 0.3637 0.057 Uiso 1 1 calc R B 1
C11B C 0.2321(7) 0.153(2) 0.3911(5) 0.098(5) Uani 1 1 d . B .
H46A H 0.2199 0.2575 0.4030 0.118 Uiso 1 1 calc R D 1
H46B H 0.2337 0.0839 0.4241 0.118 Uiso 1 1 calc R D 1
O2B O 0.3997(4) -0.0424(7) 0.4785(2) 0.0496(14) Uani 1 1 d . . .
S1B S 0.1268(2) 0.0960(4) 0.3270(2) 0.0546(15) Uani 0.755(18) 1 d P B 1
C12B C 0.073(2) 0.271(3) 0.3027(9) 0.25(2) Uani 1.00(4) 1 d . . .
C10C C 1.1608(9) 0.381(2) 0.6245(6) 0.153(9) Uani 1 1 d . . .
H10C H 1.1787 0.4759 0.6474 0.183 Uiso 1 1 calc R C 1
H10D H 1.1686 0.2977 0.6531 0.183 Uiso 1 1 calc R C 1
C11C C 1.2303(10) 0.362(4) 0.6000(10) 0.27(2) Uani 1 1 d . C .
H10E H 1.2166 0.4298 0.5657 0.326 Uiso 1 1 calc R . .
H10F H 1.2257 0.2560 0.5853 0.326 Uiso 1 1 calc R . .
S1C S 1.3655(4) 0.3960(7) 0.6454(4) 0.158(3) Uani 1 1 d . . .
C12C C 1.3905(13) 0.317(2) 0.5981(7) 0.129(7) Uani 1 1 d . C .
H10G H 1.4649 0.3100 0.6060 0.194 Uiso 1 1 calc R . .
H10H H 1.3624 0.3732 0.5618 0.194 Uiso 1 1 calc R . .
H10I H 1.3611 0.2148 0.5944 0.194 Uiso 1 1 calc R . .
S2B S 0.1097(15) 0.167(5) 0.3651(17) 0.16(2) Uani 0.245(18) 1 d P B 2
C12 C 1.2467(8) 0.7965(14) -0.0548(6) 0.067(3) Uani 1 1 d . A 5
H201 H 1.226(10) 0.870(18) -0.048(6) 0.09(5) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Cu1 O3A 100.06(18) . .
O1 Cu1 O3 168.2(2) . .
O3A Cu1 O3 79.74(16) . .
O1 Cu1 N1 84.5(2) . .
O3A Cu1 N1 165.57(19) . .
O3 Cu1 N1 92.99(18) . .
O1 Cu1 O2 102.1(2) . .
O3A Cu1 O2 93.29(18) . .
O3 Cu1 O2 89.7(2) . .
N1 Cu1 O2 99.2(2) . .
O1 Cu1 Cu2 139.45(14) . .
O3A Cu1 Cu2 40.41(12) . .
O3 Cu1 Cu2 39.34(11) . .
N1 Cu1 Cu2 131.36(14) . .
O2 Cu1 Cu2 91.17(13) . .
O3 Cu2 N1A 173.6(2) . .
O3 Cu2 O3A 79.79(16) . .
N1A Cu2 O3A 94.03(19) . .
O3 Cu2 O1A 102.87(19) . .
N1A Cu2 O1A 83.3(2) . .
O3A Cu2 O1A 150.6(2) . .
O3 Cu2 O2A 93.34(18) . 2_655
N1A Cu2 O2A 87.1(2) . 2_655
O3A Cu2 O2A 109.8(2) . 2_655
O1A Cu2 O2A 99.3(2) . 2_655
O3 Cu2 Cu1 39.70(12) . .
N1A Cu2 Cu1 134.13(16) . .
O3A Cu2 Cu1 40.10(12) . .
O1A Cu2 Cu1 134.83(13) . .
O2A Cu2 Cu1 105.68(14) 2_655 .
O3C Cu3 O1B 98.2(2) . .
O3C Cu3 O3B 80.87(18) . .
O1B Cu3 O3B 167.8(2) . .
O3C Cu3 N1B 167.6(2) . .
O1B Cu3 N1B 84.2(2) . .
O3B Cu3 N1B 94.3(2) . .
O3C Cu3 O2B 95.0(2) . 2_656
O1B Cu3 O2B 103.8(2) . 2_656
O3B Cu3 O2B 88.3(2) . 2_656
N1B Cu3 O2B 96.3(2) . 2_656
O3C Cu3 Cu4 40.79(12) . .
O1B Cu3 Cu4 137.42(15) . .
O3B Cu3 Cu4 40.09(12) . .
N1B Cu3 Cu4 133.13(15) . .
O2B Cu3 Cu4 92.90(14) 2_656 .
O3B Cu4 N1C 174.2(2) . .
O3B Cu4 O1C 101.9(2) . .
N1C Cu4 O1C 83.9(2) . .
O3B Cu4 O3C 80.32(17) . .
N1C Cu4 O3C 94.4(2) . .
O1C Cu4 O3C 148.7(2) . .
O3B Cu4 O2C 92.6(2) . 2_746
N1C Cu4 O2C 86.7(2) . 2_746
O1C Cu4 O2C 103.5(3) . 2_746
O3C Cu4 O2C 107.6(3) . 2_746
O3B Cu4 Cu3 40.22(13) . .
N1C Cu4 Cu3 134.41(17) . .
O1C Cu4 Cu3 134.51(16) . .
O3C Cu4 Cu3 40.11(12) . .
O2C Cu4 Cu3 102.39(19) 2_746 .
O3A C6A C1A 119.1(5) . .
O3A C6A C5A 120.7(5) . .
C1A C6A C5A 120.1(6) . .
N1A C8A C9A 107.7(5) . .
N1A C8A C10A 114.2(6) . .
C9A C8A C10A 112.5(5) . .
N1A C7A C1A 114.6(5) . .
C8A C10A C11A 112.3(6) . .
C3A C2A C1A 120.5(6) . .
C4A C5A C6A 119.6(6) . .
C3A C4A C5A 121.1(6) . .
C10A C11A S1A 110.6(5) . .
C6A C1A C2A 118.2(6) . .
C6A C1A C7A 122.7(6) . .
C2A C1A C7A 119.0(5) . .
C4A C3A C2A 120.3(7) . .
C7A N1A C8A 116.4(5) . .
C7A N1A Cu2 116.7(4) . .
C8A N1A Cu2 106.2(4) . .
C6A O3A Cu1 128.0(3) . .
C6A O3A Cu2 121.6(3) . .
Cu1 O3A Cu2 99.49(19) . .
C6 O3 Cu2 130.7(3) . .
C6 O3 Cu1 125.9(3) . .
Cu2 O3 Cu1 100.97(18) . .
O3 C6 C1 121.1(5) . .
O3 C6 C5 120.1(5) . .
C1 C6 C5 118.8(6) . .
C6 C1 C2 119.1(5) . .
C6 C1 C7 121.7(5) . .
C2 C1 C7 119.1(5) . .
N1 C7 C1 109.9(5) . .
C4 C5 C6 121.0(6) . .
C2 C3 C4 120.6(7) . .
C3 C4 C5 120.0(6) . .
C3 C2 C1 120.4(6) . .
C7 N1 C8 115.5(5) . .
C7 N1 Cu1 110.7(4) . .
C8 N1 Cu1 106.8(4) . .
O2A C9A O1A 125.9(6) . .
O2A C9A C8A 117.5(6) . .
O1A C9A C8A 116.6(6) . .
C9A O1A Cu2 113.7(4) . .
C9 O2 Cu1 152.8(5) 2_745 .
C12A S1A C11A 99.2(4) . .
O2 C9 O1 125.5(6) 2_755 .
O2 C9 C8 118.5(5) 2_755 .
O1 C9 C8 116.0(5) . .
N1 C8 C9 108.2(5) . .
N1 C8 C10 110.7(5) . .
C9 C8 C10 113.6(6) . .
C9 O1 Cu1 115.3(4) . .
O3B C6B C5B 121.8(6) . .
O3B C6B C1B 121.0(5) . .
C5B C6B C1B 117.3(6) . .
C4B C5B C6B 121.9(7) . .
C2B C1B C6B 119.2(6) . .
C2B C1B C7B 120.0(6) . .
C6B C1B C7B 120.8(5) . .
C1B C2B C3B 122.1(7) . .
C5B C4B C3B 121.3(7) . .
C4C C5C C6C 119.2(7) . .
C2C C3C C4C 119.4(7) . .
O3C C6C C1C 119.5(5) . .
O3C C6C C5C 119.9(6) . .
C1C C6C C5C 120.6(6) . .
C6C C1C C2C 118.4(6) . .
C6C C1C C7C 120.9(6) . .
C2C C1C C7C 120.4(6) . .
N1C C7C C1C 115.8(5) . .
C3C C2C C1C 121.6(7) . .
C6B O3B Cu4 129.9(4) . .
C6B O3B Cu3 124.8(4) . .
Cu4 O3B Cu3 99.68(19) . .
C6C O3C Cu3 128.1(4) . .
C6C O3C Cu4 121.4(4) . .
Cu3 O3C Cu4 99.10(19) . .
C8C N1C C7C 113.9(5) . .
C8C N1C Cu4 108.5(5) . .
C7C N1C Cu4 115.4(4) . .
N1B C7B C1B 109.7(5) . .
C8B N1B C7B 116.0(5) . .
C8B N1B Cu3 105.7(4) . .
C7B N1B Cu3 110.2(4) . .
C9B O1B Cu3 113.0(4) . .
C9C O1C Cu4 113.3(5) . .
O2C C9C O1C 123.0(7) . .
O2C C9C C8C 118.9(7) . .
O1C C9C C8C 118.0(6) . .
N1C C8C C10C 116.9(11) . .
N1C C8C C9C 107.6(6) . .
C10C C8C C9C 111.6(7) . .
O2B C9B O1B 123.3(7) . .
O2B C9B C8B 120.6(6) . .
O1B C9B C8B 116.1(6) . .
N1B C8B C10B 113.5(6) . .
N1B C8B C9B 105.4(5) . .
C10B C8B C9B 112.9(6) . .
C9A O2A Cu2 135.4(5) . 2_645
C10 C11 S1 115.5(6) . .
C11 C10 C8 115.1(6) . .
C12 S1 C11 101.4(5) . .
C2B C3B C4B 118.3(7) . .
C3C C4C C5C 120.6(7) . .
C9C O2C Cu4 136.9(6) . 2_756
C11B C10B C8B 115.0(7) . .
C10B C11B S2B 145.6(16) . .
C10B C11B S1B 110.4(8) . .
S2B C11B S1B 39(2) . .
C9B O2B Cu3 151.5(5) . 2_646
C12B S1B C11B 101.3(10) . .
S2B C12B S1B 40(2) . .
C11C C10C C8C 126.3(16) . .
C10C C11C S1C 117(2) . .
C12C S1C C11C 82.8(12) . .
C11B S2B C12B 113.9(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.938(4) .
Cu1 O3A 1.960(4) .
Cu1 O3 1.952(4) .
Cu1 N1 1.976(5) .
Cu1 O2 2.378(5) .
Cu1 Cu2 3.0009(17) .
Cu2 O3 1.938(4) .
Cu2 N1A 1.970(5) .
Cu2 O3A 1.972(4) .
Cu2 O1A 1.988(5) .
Cu2 O2A 2.285(5) 2_655
Cu3 O3C 1.948(4) .
Cu3 O1B 1.949(5) .
Cu3 O3B 1.956(4) .
Cu3 N1B 1.968(5) .
Cu3 O2B 2.378(6) 2_656
Cu3 Cu4 2.986(2) .
Cu4 O3B 1.951(4) .
Cu4 N1C 1.967(5) .
Cu4 O1C 1.976(5) .
Cu4 O3C 1.976(4) .
Cu4 O2C 2.239(6) 2_746
C6A O3A 1.364(8) .
C6A C1A 1.386(8) .
C6A C5A 1.404(8) .
C8A N1A 1.505(9) .
C8A C9A 1.523(9) .
C8A C10A 1.540(8) .
C7A N1A 1.459(8) .
C7A C1A 1.490(8) .
C10A C11A 1.530(10) .
C2A C3A 1.392(10) .
C2A C1A 1.407(9) .
C5A C4A 1.380(10) .
C4A C3A 1.340(10) .
C11A S1A 1.795(7) .
O3 C6 1.350(7) .
C6 C1 1.406(8) .
C6 C5 1.399(8) .
C1 C2 1.403(9) .
C1 C7 1.505(8) .
C7 N1 1.480(9) .
C5 C4 1.385(10) .
C3 C2 1.382(10) .
C3 C4 1.368(11) .
N1 C8 1.500(7) .
C9A O2A 1.230(8) .
C9A O1A 1.275(8) .
O2 C9 1.220(8) 2_745
S1A C12A 1.779(10) .
C9 O2 1.220(8) 2_755
C9 O1 1.278(7) .
C9 C8 1.528(9) .
C8 C10 1.551(9) .
C6B O3B 1.336(8) .
C6B C5B 1.401(9) .
C6B C1B 1.418(9) .
C5B C4B 1.331(12) .
C1B C2B 1.363(9) .
C1B C7B 1.505(9) .
C2B C3B 1.379(11) .
C4B C3B 1.380(12) .
C5C C4C 1.378(11) .
C5C C6C 1.383(9) .
C3C C2C 1.368(11) .
C3C C4C 1.366(11) .
C6C O3C 1.361(8) .
C6C C1C 1.381(9) .
C1C C2C 1.374(10) .
C1C C7C 1.506(9) .
C7C N1C 1.488(9) .
N1C C8C 1.490(10) .
C7B N1B 1.507(9) .
N1B C8B 1.481(8) .
O1B C9B 1.282(8) .
O1C C9C 1.279(9) .
C9C O2C 1.254(9) .
C9C C8C 1.533(11) .
C8C C10C 1.491(13) .
C9B O2B 1.243(8) .
C9B C8B 1.531(10) .
C8B C10B 1.523(9) .
O2A Cu2 2.285(5) 2_645
C11 C10 1.535(9) .
C11 S1 1.800(8) .
S1 C12 1.796(13) .
O2C Cu4 2.239(6) 2_756
C10B C11B 1.502(11) .
C11B S2B 1.58(2) .
C11B S1B 1.817(11) .
O2B Cu3 2.378(6) 2_646
S1B C12B 1.70(2) .
C12B S2B 1.67(3) .
C10C C11C 1.23(2) .
C11C S1C 1.85(2) .
S1C C12C 1.417(17) .
