#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/35/7023588.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_7023588
loop_
_publ_author_name
'Clegg, Jack K.'
'Li, Feng'
'Jolliffe, Katrina A.'
'Lindoy, Leonard F.'
'Meehan, George V.'
'Parsons, Simon'
'Tasker, Peter A.'
'White, Fraser J.'
_publ_section_title
;
 Hierarchical assembly of discrete copper(II) metallo-structures from
 pre-assembled dinuclear (bis-β-diketonato)metallocycles and flexible
 difunctional co-ligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14315
_journal_page_last               14323
_journal_paper_doi               10.1039/c3dt51531a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C96 H132 Cu4 N4 O16 S4, 3(C4 H9 N S) '
_chemical_formula_sum            'C108 H159 Cu4 N7 O16 S7'
_chemical_formula_weight         2289.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                103.377(7)
_cell_angle_beta                 96.601(8)
_cell_angle_gamma                94.052(7)
_cell_formula_units_Z            1
_cell_length_a                   10.9829(14)
_cell_length_b                   16.4829(16)
_cell_length_c                   16.6407(16)
_cell_measurement_reflns_used    7761
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.95
_cell_volume                     2896.5(6)
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_collection       'APEX (Bruker-Nonius, 2003)'
_computing_data_reduction
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), WINGX-32 (Farrugia, 1999)'
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       ω+φ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            109984
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.523
_diffrn_reflns_theta_min         2.404
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.844953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.422
_refine_diff_density_min         -1.943
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         17540
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0524
_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)+(0.0483P)²+4.0605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11805
_reflns_number_total             17540
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt51531a.txt
_cod_data_source_block           lj205sad
_cod_original_cell_volume        2896.5(5)
_cod_database_code               7023588
#BEGIN Tags that were not found in dictionaries:
_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           2013-4
#END Tags that were not found in dictionaries
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
C1 C 0.9986(3) 0.1319(2) 0.1323(2) 0.0482(9) Uani 1 1 d . . . . .
H1A H 1.0442 0.1813 0.1714 0.072 Uiso 1 1 calc R U . . .
H1B H 0.9168 0.1457 0.1127 0.072 Uiso 1 1 calc R U . . .
H1C H 1.0435 0.1144 0.0846 0.072 Uiso 1 1 calc R U . . .
C2 C 1.1121(3) 0.0380(3) 0.2068(2) 0.0460(9) Uani 1 1 d . . . . .
H2A H 1.1578 0.0869 0.2466 0.069 Uiso 1 1 calc R U . . .
H2B H 1.1574 0.0210 0.1592 0.069 Uiso 1 1 calc R U . . .
H2C H 1.1024 -0.0083 0.2341 0.069 Uiso 1 1 calc R U . . .
C3 C 0.9134(3) -0.0174(2) 0.1152(2) 0.0495(9) Uani 1 1 d . . . . .
H3A H 0.9601 -0.0364 0.0687 0.074 Uiso 1 1 calc R U . . .
H3B H 0.8329 -0.0031 0.0938 0.074 Uiso 1 1 calc R U . . .
H3C H 0.9018 -0.0621 0.1443 0.074 Uiso 1 1 calc R U . . .
C4 C 0.9849(2) 0.06045(19) 0.17621(16) 0.0291(6) Uani 1 1 d . . . . .
C5 C 0.9066(2) 0.08975(16) 0.24653(15) 0.0224(5) Uani 1 1 d . . . . .
C6 C 0.9525(2) 0.09910(18) 0.33058(16) 0.0264(5) Uani 1 1 d . . . . .
H6 H 1.0341 0.0857 0.3434 0.032 Uiso 1 1 calc R U . . .
C7 C 0.8862(2) 0.12688(16) 0.39683(15) 0.0216(5) Uani 1 1 d . . . . .
C8 C 0.9442(2) 0.13556(19) 0.48554(16) 0.0293(3) Uani 1 1 d . . . . .
C9 C 0.8846(2) 0.17631(19) 0.55005(16) 0.0293(3) Uani 1 1 d . . . . .
H9 H 0.8098 0.1991 0.5369 0.035 Uiso 1 1 calc R U . . .
C10 C 0.9308(2) 0.18493(19) 0.63368(16) 0.0293(3) Uani 1 1 d . . . . .
C11 C 1.0406(2) 0.15090(18) 0.65179(16) 0.0293(3) Uani 1 1 d . . . . .
H11 H 1.0742 0.1558 0.7081 0.035 Uiso 1 1 calc R U . . .
C12 C 1.1009(2) 0.10978(18) 0.58739(16) 0.0293(3) Uani 1 1 d . . . . .
H12 H 1.1758 0.0871 0.6003 0.035 Uiso 1 1 calc R U . . .
C13 C 1.0537(3) 0.1014(2) 0.50494(18) 0.0410(8) Uani 1 1 d . . . . .
H13 H 1.0953 0.0726 0.4616 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8605(2) 0.23141(15) 0.69900(15) 0.0200(5) Uani 1 1 d . . . . .
C15 C 0.9069(2) 0.24698(16) 0.78401(15) 0.0223(5) Uani 1 1 d . . . . .
H15 H 0.9786 0.2219 0.7990 0.027 Uiso 1 1 calc R U . . .
C16 C 0.8535(2) 0.29725(15) 0.84801(15) 0.0206(5) Uani 1 1 d . . . . .
C17 C 0.9038(3) 0.3064(2) 0.94008(17) 0.0351(4) Uani 1 1 d D . . . .
C18 C 1.0193(4) 0.2614(3) 0.9534(3) 0.0351(4) Uani 0.7 1 d D . P A 1
H18A H 1.0851 0.2839 0.9271 0.053 Uiso 0.7 1 calc R U P A 1
H18B H 1.0002 0.2013 0.9284 0.053 Uiso 0.7 1 calc R U P A 1
H18C H 1.0463 0.2704 1.0133 0.053 Uiso 0.7 1 calc R U P A 1
C19 C 0.9338(4) 0.4024(3) 0.9802(2) 0.0351(4) Uani 0.7 1 d D . P A 1
H19A H 0.8591 0.4307 0.9736 0.053 Uiso 0.7 1 calc R U P A 1
H19B H 0.9973 0.4254 0.9526 0.053 Uiso 0.7 1 calc R U P A 1
H19C H 0.9638 0.4111 1.0397 0.053 Uiso 0.7 1 calc R U P A 1
C20 C 0.8030(4) 0.2716(3) 0.9810(2) 0.0351(4) Uani 0.7 1 d D . P A 1
H20A H 0.8316 0.2787 1.0404 0.053 Uiso 0.7 1 calc R U P A 1
H20B H 0.7819 0.2119 0.9545 0.053 Uiso 0.7 1 calc R U P A 1
H20C H 0.7300 0.3017 0.9746 0.053 Uiso 0.7 1 calc R U P A 1
C18A C 0.8544(9) 0.3726(7) 0.9975(6) 0.0351(4) Uani 0.3 1 d D . P A 2
H18D H 0.7646 0.3614 0.9914 0.053 Uiso 0.3 1 calc R U P A 2
H18E H 0.8758 0.4266 0.9848 0.053 Uiso 0.3 1 calc R U P A 2
H18F H 0.8895 0.3744 1.0548 0.053 Uiso 0.3 1 calc R U P A 2
C19A C 1.0393(10) 0.2929(7) 0.9565(7) 0.0351(4) Uani 0.3 1 d D . P A 2
H19D H 1.0901 0.3378 0.9429 0.053 Uiso 0.3 1 calc R U P A 2
H19E H 1.0539 0.2387 0.9219 0.053 Uiso 0.3 1 calc R U P A 2
H19F H 1.0609 0.2935 1.0155 0.053 Uiso 0.3 1 calc R U P A 2
C20A C 0.8373(9) 0.2219(7) 0.9598(6) 0.0351(4) Uani 0.3 1 d D . P A 2
H20D H 0.8568 0.2239 1.0193 0.053 Uiso 0.3 1 calc R U P A 2
H20E H 0.8676 0.1721 0.9268 0.053 Uiso 0.3 1 calc R U P A 2
H20F H 0.7479 0.2194 0.9452 0.053 Uiso 0.3 1 calc R U P A 2
C21 C 0.3192(6) 0.2320(4) 0.0738(4) 0.0356(5) Uani 0.5 1 d . . P B 1
H21A H 0.3348 0.2907 0.1052 0.053 Uiso 0.5 1 calc R U P B 1
H21B H 0.2518 0.2041 0.0944 0.053 Uiso 0.5 1 calc R U P B 1
H21C H 0.2964 0.2295 0.0145 0.053 Uiso 0.5 1 calc R U P B 1
C22 C 0.5382(6) 0.2306(4) 0.0535(4) 0.0356(5) Uani 0.5 1 d . . P B 1
H22A H 0.5097 0.2367 -0.0026 0.053 Uiso 0.5 1 calc R U P B 1
H22B H 0.6086 0.1971 0.0514 0.053 Uiso 0.5 1 calc R U P B 1
H22C H 0.5633 0.2861 0.0908 0.053 Uiso 0.5 1 calc R U P B 1
C23 C 0.4103(6) 0.0950(4) 0.0351(4) 0.0356(5) Uani 0.5 1 d . . P B 1
H23A H 0.3900 0.0929 -0.0243 0.053 Uiso 0.5 1 calc R U P B 1
H23B H 0.3409 0.0677 0.0544 0.053 Uiso 0.5 1 calc R U P B 1
H23C H 0.4836 0.0657 0.0434 0.053 Uiso 0.5 1 calc R U P B 1
C21A C 0.2988(6) 0.1931(4) 0.0652(4) 0.0356(5) Uani 0.5 1 d . . P B 2
H21D H 0.2759 0.2446 0.1004 0.053 Uiso 0.5 1 calc R U P B 2
H21E H 0.2526 0.1445 0.0759 0.053 Uiso 0.5 1 calc R U P B 2
H21F H 0.2792 0.1937 0.0064 0.053 Uiso 0.5 1 calc R U P B 2
C22A C 0.5093(6) 0.2689(4) 0.0752(4) 0.0356(5) Uani 0.5 1 d . . P B 2
H22D H 0.5974 0.2677 0.0926 0.053 Uiso 0.5 1 calc R U P B 2
H22E H 0.4802 0.3182 0.1101 0.053 Uiso 0.5 1 calc R U P B 2
H22F H 0.4962 0.2717 0.0167 0.053 Uiso 0.5 1 calc R U P B 2
C23A C 0.4750(6) 0.1129(4) 0.0245(4) 0.0356(5) Uani 0.5 1 d . . P B 2
H23D H 0.4475 0.1160 -0.0328 0.053 Uiso 0.5 1 calc R U P B 2
H23E H 0.4375 0.0609 0.0341 0.053 Uiso 0.5 1 calc R U P B 2
H23F H 0.5649 0.1137 0.0329 0.053 Uiso 0.5 1 calc R U P B 2
C24 C 0.4362(3) 0.1876(2) 0.08531(17) 0.0356(5) Uani 1 1 d . . . . .
C25 C 0.4780(2) 0.18449(15) 0.17554(14) 0.0194(5) Uani 1 1 d . . . . .
C26 C 0.4095(2) 0.21459(15) 0.24073(14) 0.0211(5) Uani 1 1 d . . . . .
H26 H 0.3315 0.2330 0.2269 0.025 Uiso 1 1 calc R U . . .
C27 C 0.4492(2) 0.21896(14) 0.32471(14) 0.0181(4) Uani 1 1 d . . . . .
C28 C 0.3711(2) 0.25274(15) 0.39093(14) 0.0192(5) Uani 1 1 d . . . . .
C29 C 0.4248(2) 0.27323(15) 0.47397(14) 0.0179(4) Uani 1 1 d . . . . .
H29 H 0.5101 0.2681 0.4865 0.022 Uiso 1 1 calc R U . . .
C30 C 0.3572(2) 0.30113(15) 0.53954(15) 0.0202(5) Uani 1 1 d . . . . .
C31 C 0.2319(3) 0.3079(2) 0.52033(18) 0.0377(7) Uani 1 1 d . . . . .
H31 H 0.1838 0.3268 0.5636 0.045 Uiso 1 1 calc R U . . .
C32 C 0.1780(3) 0.2869(3) 0.43782(19) 0.0465(9) Uani 1 1 d . . . . .
H32 H 0.0923 0.2906 0.4252 0.056 Uiso 1 1 calc R U . . .
C33 C 0.2460(2) 0.2606(2) 0.37343(16) 0.0326(6) Uani 1 1 d . . . . .
H33 H 0.2075 0.2479 0.3173 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4242(2) 0.32157(15) 0.62682(14) 0.0186(4) Uani 1 1 d . . . . .
C35 C 0.3643(2) 0.35823(16) 0.69422(15) 0.0211(5) Uani 1 1 d . . . . .
H35 H 0.2790 0.3643 0.6834 0.025 Uiso 1 1 calc R U . . .
C36 C 0.4228(2) 0.38640(15) 0.77660(15) 0.0205(5) Uani 1 1 d . . . . .
C37 C 0.3500(2) 0.42164(17) 0.84850(16) 0.0258(5) Uani 1 1 d . . . . .
C38 C 0.3969(3) 0.5142(2) 0.8837(2) 0.0414(7) Uani 1 1 d . . . . .
H38A H 0.4864 0.5195 0.8995 0.062 Uiso 1 1 calc R U . . .
H38B H 0.3574 0.5368 0.9328 0.062 Uiso 1 1 calc R U . . .
H38C H 0.3771 0.5454 0.8412 0.062 Uiso 1 1 calc R U . . .
C39 C 0.3765(3) 0.3723(2) 0.91540(18) 0.0392(7) Uani 1 1 d . . . . .
H39A H 0.4656 0.3764 0.9324 0.059 Uiso 1 1 calc R U . . .
H39B H 0.3448 0.3134 0.8926 0.059 Uiso 1 1 calc R U . . .
H39C H 0.3359 0.3958 0.9638 0.059 Uiso 1 1 calc R U . . .
C40 C 0.2106(3) 0.4130(2) 0.82207(18) 0.0361(7) Uani 1 1 d . . . . .
H40A H 0.1693 0.4331 0.8711 0.054 Uiso 1 1 calc R U . . .
H40B H 0.1815 0.3540 0.7968 0.054 Uiso 1 1 calc R U . . .
H40C H 0.1916 0.4464 0.7814 0.054 Uiso 1 1 calc R U . . .
C41 C 0.6576(2) -0.05970(16) 0.25078(17) 0.0269(5) Uani 1 1 d . . . . .
H41A H 0.7404 -0.0431 0.2835 0.032 Uiso 1 1 calc R U . . .
H41B H 0.6663 -0.0636 0.1915 0.032 Uiso 1 1 calc R U . . .
C42 C 0.6105(3) -0.14640(18) 0.26016(19) 0.0340(6) Uani 1 1 d . . . . .
H42A H 0.6022 -0.1431 0.3194 0.041 Uiso 1 1 calc R U . . .
H42B H 0.6713 -0.1865 0.2435 0.041 Uiso 1 1 calc R U . . .
C43 C 0.3834(3) -0.09404(18) 0.2346(2) 0.0347(6) Uani 1 1 d . . . . .
H43A H 0.3012 -0.1008 0.2011 0.042 Uiso 1 1 calc R U . . .
H43B H 0.3709 -0.0912 0.2932 0.042 Uiso 1 1 calc R U . . .
C44 C 0.4527(2) -0.01225(17) 0.23026(18) 0.0295(6) Uani 1 1 d . . . . .
H44A H 0.4600 -0.0140 0.1711 0.035 Uiso 1 1 calc R U . . .
H44B H 0.4035 0.0344 0.2509 0.035 Uiso 1 1 calc R U . . .
C45 C 0.8787(3) 0.45739(19) 0.6939(2) 0.0349(6) Uani 1 1 d . . . . .
H45A H 0.9072 0.4878 0.6537 0.042 Uiso 1 1 calc R U . . .
H45B H 0.9233 0.4068 0.6900 0.042 Uiso 1 1 calc R U . . .
C46 C 0.9089(3) 0.51288(19) 0.78101(19) 0.0357(7) Uani 1 1 d . . . . .
H46A H 0.9994 0.5255 0.7948 0.043 Uiso 1 1 calc R U . . .
H46B H 0.8800 0.4824 0.8211 0.043 Uiso 1 1 calc R U . . .
C47 C 0.6820(3) 0.5627(2) 0.7525(3) 0.0475(9) Uani 1 1 d . . . . .
H47A H 0.6523 0.5316 0.7919 0.057 Uiso 1 1 calc R U . . .
H47B H 0.6274 0.6074 0.7489 0.057 Uiso 1 1 calc R U . . .
C48 C 0.6746(3) 0.50375(19) 0.6680(2) 0.0407(7) Uani 1 1 d . . . . .
H48A H 0.5873 0.4832 0.6465 0.049 Uiso 1 1 calc R U . . .
H48B H 0.7070 0.5342 0.6289 0.049 Uiso 1 1 calc R U . . .
C49 C 0.8632(3) 0.3708(2) 0.4534(2) 0.0485(9) Uani 1 1 d . . . . .
H49A H 0.9066 0.3289 0.4766 0.058 Uiso 1 1 calc R U . . .
H49B H 0.9026 0.4270 0.4841 0.058 Uiso 1 1 calc R U . . .
C50 C 0.8809(4) 0.3580(3) 0.3624(3) 0.0592(11) Uani 1 1 d . . . . .
H50A H 0.8453 0.3009 0.3315 0.071 Uiso 1 1 calc R U . . .
H50B H 0.9702 0.3625 0.3580 0.071 Uiso 1 1 calc R U . . .
C51 C 0.6583(3) 0.4159(3) 0.3439(3) 0.0558(10) Uani 1 1 d . . . . .
H51A H 0.6054 0.4570 0.3272 0.067 Uiso 1 1 calc R U . . .
H51B H 0.6211 0.3591 0.3133 0.067 Uiso 1 1 calc R U . . .
C52 C 0.6625(3) 0.4237(2) 0.4362(3) 0.0534(10) Uani 1 1 d . . . . .
H52A H 0.6971 0.4813 0.4661 0.064 Uiso 1 1 calc R U . . .
H52B H 0.5771 0.4159 0.4488 0.064 Uiso 1 1 calc R U . . .
C53 C 0.5522(3) 0.08971(17) 0.5097(2) 0.0346(6) Uani 1 1 d . . . . .
H53A H 0.5842 0.1391 0.4913 0.042 Uiso 1 1 calc R U . . .
H53B H 0.5649 0.1024 0.5713 0.042 Uiso 1 1 calc R U . . .
C54 C 0.4154(3) 0.0634(2) 0.4745(3) 0.0593(11) Uani 1 1 d D . . . .
H54A H 0.4035 0.0405 0.4134 0.071 Uiso 1 1 calc R U . C 1
H54B H 0.3637 0.1101 0.4891 0.071 Uiso 1 1 calc R U . C 1
N1 N 0.5769(2) 0.00601(14) 0.27834(14) 0.0226(4) Uani 1 1 d . . . . .
H1N H 0.568(3) 0.007(2) 0.327(2) 0.034 Uiso 1 1 d . U . . .
N2 N 0.7457(2) 0.43193(15) 0.67175(15) 0.0279(5) Uani 1 1 d . . . . .
H2N H 0.736(3) 0.400(2) 0.623(2) 0.042 Uiso 1 1 d . U . . .
N3 N 0.7351(2) 0.36398(18) 0.46901(18) 0.0406(6) Uani 1 1 d D . . . .
H3N H 0.705(3) 0.3116(8) 0.444(2) 0.061 Uiso 1 1 d D U . . .
N4 N 0.3880(6) -0.0131(5) 0.5274(5) 0.0372(4) Uani 0.5 1 d D . P D 1
H4N H 0.387(6) 0.0284(7) 0.5723(11) 0.056 Uiso 0.5 1 d D U P E 1
S4 S 0.34074(16) -0.01390(12) 0.50849(12) 0.0372(4) Uani 0.5 1 d . . P D 2
O1 O 0.79865(16) 0.10384(12) 0.22066(10) 0.0247(4) Uani 1 1 d . . . . .
O2 O 0.77575(15) 0.14707(12) 0.38984(10) 0.0235(4) Uani 1 1 d . . . . .
O3 O 0.76007(16) 0.25474(12) 0.67048(10) 0.0241(4) Uani 1 1 d . . . . .
O4 O 0.76239(16) 0.33866(11) 0.83655(10) 0.0242(4) Uani 1 1 d . . . . .
O5 O 0.58046(16) 0.15447(12) 0.18517(11) 0.0256(4) Uani 1 1 d . . . . .
O6 O 0.55210(15) 0.19656(11) 0.35245(10) 0.0217(4) Uani 1 1 d . . . . .
O7 O 0.53482(15) 0.30295(11) 0.63232(10) 0.0233(4) Uani 1 1 d . . . . .
O8 O 0.53773(16) 0.38691(11) 0.79873(11) 0.0241(4) Uani 1 1 d . . . . .
S1 S 0.46331(7) -0.18445(5) 0.19702(5) 0.03581(17) Uani 1 1 d . . . . .
S2 S 0.83854(8) 0.61018(5) 0.79218(6) 0.0437(2) Uani 1 1 d . . . . .
S3 S 0.80920(9) 0.43375(8) 0.31543(8) 0.0695(3) Uani 1 1 d . . . . .
Cu1 Cu 0.66890(3) 0.13877(2) 0.28618(2) 0.01930(7) Uani 1 1 d . . . . .
Cu2 Cu 0.65415(3) 0.32773(2) 0.73318(2) 0.02102(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C4 C1 H1A 109.5 . .
C4 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C4 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C4 C2 H2A 109.5 . .
C4 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C4 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C4 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 C2 110.0(3) . .
C1 C4 C3 109.8(3) . .
C2 C4 C3 108.8(3) . .
C1 C4 C5 106.7(2) . .
C2 C4 C5 113.7(2) . .
C3 C4 C5 107.6(2) . .
O1 C5 C6 124.4(2) . .
O1 C5 C4 113.7(2) . .
C6 C5 C4 121.9(2) . .
C7 C6 C5 124.3(2) . .
C7 C6 H6 117.9 . .
C5 C6 H6 117.9 . .
O2 C7 C6 125.4(2) . .
O2 C7 C8 114.3(2) . .
C6 C7 C8 120.3(2) . .
C9 C8 C13 118.9(2) . .
C9 C8 C7 118.7(2) . .
C13 C8 C7 122.3(2) . .
C8 C9 C10 122.1(2) . .
C8 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
C9 C10 C11 118.2(2) . .
C9 C10 C14 118.1(2) . .
C11 C10 C14 123.8(2) . .
C12 C11 C10 120.1(2) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C13 C12 C11 121.1(2) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C8 119.7(3) . .
C12 C13 H13 120.2 . .
C8 C13 H13 120.2 . .
O3 C14 C15 124.8(2) . .
O3 C14 C10 114.6(2) . .
C15 C14 C10 120.6(2) . .
C16 C15 C14 124.0(2) . .
C16 C15 H15 118.0 . .
C14 C15 H15 118.0 . .
O4 C16 C15 124.6(2) . .
O4 C16 C17 114.3(2) . .
C15 C16 C17 121.1(2) . .
C18A C17 C19A 119.1(6) . .
C20 C17 C18 109.1(3) . .
C18A C17 C16 113.9(4) . .
C20 C17 C16 107.8(3) . .
C19A C17 C16 115.0(5) . .
C18 C17 C16 114.1(3) . .
C20 C17 C19 109.3(3) . .
C18 C17 C19 109.6(3) . .
C16 C17 C19 106.8(2) . .
C18A C17 C20A 101.6(6) . .
C19A C17 C20A 101.0(6) . .
C16 C17 C20A 102.4(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C18A H18D 109.5 . .
C17 C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
C17 C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C17 C19A H19D 109.5 . .
C17 C19A H19E 109.5 . .
H19D C19A H19E 109.5 . .
C17 C19A H19F 109.5 . .
H19D C19A H19F 109.5 . .
H19E C19A H19F 109.5 . .
C17 C20A H20D 109.5 . .
C17 C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C17 C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
C24 C21 H21A 109.5 . .
C24 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C24 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C24 C22 H22A 109.5 . .
C24 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C24 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C24 C21A H21D 109.5 . .
C24 C21A H21E 109.5 . .
H21D C21A H21E 109.5 . .
C24 C21A H21F 109.5 . .
H21D C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
C24 C22A H22D 109.5 . .
C24 C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
C24 C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
C24 C23A H23D 109.5 . .
C24 C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
C24 C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
C21A C24 C23A 109.7(4) . .
C22 C24 C25 109.2(3) . .
C21A C24 C25 114.4(3) . .
C23A C24 C25 110.7(3) . .
C22 C24 C21 109.0(4) . .
C25 C24 C21 114.2(3) . .
C22 C24 C23 109.7(4) . .
C25 C24 C23 105.8(3) . .
C21 C24 C23 108.9(4) . .
C21A C24 C22A 109.3(4) . .
C23A C24 C22A 108.1(4) . .
C25 C24 C22A 104.2(3) . .
O5 C25 C26 124.2(2) . .
O5 C25 C24 113.4(2) . .
C26 C25 C24 122.3(2) . .
C27 C26 C25 124.0(2) . .
C27 C26 H26 118.0 . .
C25 C26 H26 118.0 . .
O6 C27 C26 124.8(2) . .
O6 C27 C28 114.38(19) . .
C26 C27 C28 120.8(2) . .
C33 C28 C29 118.4(2) . .
C33 C28 C27 123.0(2) . .
C29 C28 C27 118.5(2) . .
C28 C29 C30 122.1(2) . .
C28 C29 H29 118.9 . .
C30 C29 H29 118.9 . .
C31 C30 C29 118.3(2) . .
C31 C30 C34 123.9(2) . .
C29 C30 C34 117.8(2) . .
C32 C31 C30 119.7(3) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C33 C32 C31 121.5(3) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C32 C33 C28 120.0(2) . .
C32 C33 H33 120.0 . .
C28 C33 H33 120.0 . .
O7 C34 C35 125.3(2) . .
O7 C34 C30 114.6(2) . .
C35 C34 C30 120.1(2) . .
C34 C35 C36 123.9(2) . .
C34 C35 H35 118.0 . .
C36 C35 H35 118.0 . .
O8 C36 C35 124.4(2) . .
O8 C36 C37 114.3(2) . .
C35 C36 C37 121.3(2) . .
C38 C37 C40 109.7(2) . .
C38 C37 C39 110.1(2) . .
C40 C37 C39 108.3(2) . .
C38 C37 C36 107.8(2) . .
C40 C37 C36 113.5(2) . .
C39 C37 C36 107.4(2) . .
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 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N1 C41 C42 113.8(2) . .
N1 C41 H41A 108.8 . .
C42 C41 H41A 108.8 . .
N1 C41 H41B 108.8 . .
C42 C41 H41B 108.8 . .
H41A C41 H41B 107.7 . .
C41 C42 S1 111.66(18) . .
C41 C42 H42A 109.3 . .
S1 C42 H42A 109.3 . .
C41 C42 H42B 109.3 . .
S1 C42 H42B 109.3 . .
H42A C42 H42B 107.9 . .
C44 C43 S1 112.8(2) . .
C44 C43 H43A 109.0 . .
S1 C43 H43A 109.0 . .
C44 C43 H43B 109.0 . .
S1 C43 H43B 109.0 . .
H43A C43 H43B 107.8 . .
N1 C44 C43 114.7(2) . .
N1 C44 H44A 108.6 . .
C43 C44 H44A 108.6 . .
N1 C44 H44B 108.6 . .
C43 C44 H44B 108.6 . .
H44A C44 H44B 107.6 . .
N2 C45 C46 111.7(2) . .
N2 C45 H45A 109.3 . .
C46 C45 H45A 109.3 . .
N2 C45 H45B 109.3 . .
C46 C45 H45B 109.3 . .
H45A C45 H45B 107.9 . .
C45 C46 S2 112.3(2) . .
C45 C46 H46A 109.1 . .
S2 C46 H46A 109.1 . .
C45 C46 H46B 109.1 . .
S2 C46 H46B 109.1 . .
H46A C46 H46B 107.9 . .
C48 C47 S2 111.9(2) . .
C48 C47 H47A 109.2 . .
S2 C47 H47A 109.2 . .
C48 C47 H47B 109.2 . .
S2 C47 H47B 109.2 . .
H47A C47 H47B 107.9 . .
N2 C48 C47 111.2(3) . .
N2 C48 H48A 109.4 . .
C47 C48 H48A 109.4 . .
N2 C48 H48B 109.4 . .
C47 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
N3 C49 C50 115.1(3) . .
N3 C49 H49A 108.5 . .
C50 C49 H49A 108.5 . .
N3 C49 H49B 108.5 . .
C50 C49 H49B 108.5 . .
H49A C49 H49B 107.5 . .
C49 C50 S3 111.8(3) . .
C49 C50 H50A 109.2 . .
S3 C50 H50A 109.2 . .
C49 C50 H50B 109.2 . .
S3 C50 H50B 109.2 . .
H50A C50 H50B 107.9 . .
C52 C51 S3 111.9(3) . .
C52 C51 H51A 109.2 . .
S3 C51 H51A 109.2 . .
C52 C51 H51B 109.2 . .
S3 C51 H51B 109.2 . .
H51A C51 H51B 107.9 . .
N3 C52 C51 114.9(3) . .
N3 C52 H52A 108.5 . .
C51 C52 H52A 108.5 . .
N3 C52 H52B 108.5 . .
C51 C52 H52B 108.5 . .
H52A C52 H52B 107.5 . .
N4 C53 C54 102.1(3) 2_656 .
C54 C53 S4 118.8(2) . 2_656
N4 C53 H53A 111.3 2_656 .
C54 C53 H53A 111.3 . .
S4 C53 H53A 107.5 2_656 .
N4 C53 H53B 111.3 2_656 .
C54 C53 H53B 111.3 . .
S4 C53 H53B 97.7 2_656 .
H53A C53 H53B 109.2 . .
C53 C54 N4 98.4(3) . .
C53 C54 S4 117.7(3) . .
C53 C54 H54A 112.1 . .
N4 C54 H54A 112.1 . .
C53 C54 H54B 112.1 . .
N4 C54 H54B 112.1 . .
H54A C54 H54B 109.7 . .
C41 N1 C44 112.3(2) . .
C41 N1 Cu1 112.27(16) . .
C44 N1 Cu1 113.90(15) . .
C41 N1 H1N 107(2) . .
C44 N1 H1N 106(2) . .
Cu1 N1 H1N 104(2) . .
C45 N2 C48 112.2(2) . .
C45 N2 Cu2 118.40(17) . .
C48 N2 Cu2 115.78(19) . .
C45 N2 H2N 106(2) . .
C48 N2 H2N 108(2) . .
Cu2 N2 H2N 94(2) . .
C49 N3 C52 112.5(3) . .
C49 N3 H3N 106(3) . .
C52 N3 H3N 110(2) . .
C53 N4 C54 109.7(5) 2_656 .
C53 N4 H4N 146(4) 2_656 .
C54 N4 H4N 86.8(9) . .
C54 S4 C53 98.75(17) . 2_656
C5 O1 Cu1 127.74(16) . .
C7 O2 Cu1 126.17(15) . .
C14 O3 Cu2 126.91(16) . .
C16 O4 Cu2 126.86(16) . .
C25 O5 Cu1 128.27(16) . .
C27 O6 Cu1 126.55(15) . .
C34 O7 Cu2 126.51(15) . .
C36 O8 Cu2 126.73(16) . .
C43 S1 C42 97.41(14) . .
C46 S2 C47 96.26(14) . .
C51 S3 C50 97.15(16) . .
O5 Cu1 O1 86.46(7) . .
O5 Cu1 O2 167.48(8) . .
O1 Cu1 O2 91.90(7) . .
O5 Cu1 O6 91.42(7) . .
O1 Cu1 O6 168.45(8) . .
O2 Cu1 O6 87.71(7) . .
O5 Cu1 N1 97.11(8) . .
O1 Cu1 N1 96.84(8) . .
O2 Cu1 N1 95.41(8) . .
O6 Cu1 N1 94.69(8) . .
O4 Cu2 O8 87.92(7) . .
O4 Cu2 O3 91.63(7) . .
O8 Cu2 O3 172.20(8) . .
O4 Cu2 O7 172.18(8) . .
O8 Cu2 O7 91.52(7) . .
O3 Cu2 O7 87.86(7) . .
O4 Cu2 N2 103.76(8) . .
O8 Cu2 N2 103.80(8) . .
O3 Cu2 N2 83.87(8) . .
O7 Cu2 N2 83.95(8) . .
O4 Cu2 S1 78.18(6) . 2_656
O8 Cu2 S1 79.05(6) . 2_656
O3 Cu2 S1 93.24(6) . 2_656
O7 Cu2 S1 94.05(6) . 2_656
N2 Cu2 S1 176.54(6) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C4 1.530(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C4 1.531(4) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.537(4) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 C5 1.540(3) .
C5 O1 1.269(3) .
C5 C6 1.401(3) .
C6 C7 1.398(3) .
C6 H6 0.9500 .
C7 O2 1.280(3) .
C7 C8 1.510(3) .
C8 C9 1.387(4) .
C8 C13 1.399(3) .
C9 C10 1.397(3) .
C9 H9 0.9500 .
C10 C11 1.396(3) .
C10 C14 1.502(4) .
C11 C12 1.392(4) .
C11 H11 0.9500 .
C12 C13 1.382(4) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 O3 1.271(3) .
C14 C15 1.405(3) .
C15 C16 1.403(3) .
C15 H15 0.9500 .
C16 O4 1.272(3) .
C16 C17 1.537(3) .
C17 C18A 1.455(10) .
C17 C20 1.511(5) .
C17 C19A 1.523(11) .
C17 C18 1.534(5) .
C17 C19 1.563(6) .
C17 C20A 1.645(11) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19A H19D 0.9800 .
C19A H19E 0.9800 .
C19A H19F 0.9800 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
C21 C24 1.538(7) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C24 1.495(7) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.550(7) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C21A C24 1.522(7) .
C21A H21D 0.9800 .
C21A H21E 0.9800 .
C21A H21F 0.9800 .
C22A C24 1.566(7) .
C22A H22D 0.9800 .
C22A H22E 0.9800 .
C22A H22F 0.9800 .
C23A C24 1.523(7) .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
C24 C25 1.532(3) .
C25 O5 1.269(3) .
C25 C26 1.407(3) .
C26 C27 1.399(3) .
C26 H26 0.9500 .
C27 O6 1.282(3) .
C27 C28 1.503(3) .
C28 C33 1.393(3) .
C28 C29 1.393(3) .
C29 C30 1.399(3) .
C29 H29 0.9500 .
C30 C31 1.394(3) .
C30 C34 1.503(3) .
C31 C32 1.386(4) .
C31 H31 0.9500 .
C32 C33 1.382(4) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 O7 1.272(3) .
C34 C35 1.403(3) .
C35 C36 1.403(3) .
C35 H35 0.9500 .
C36 O8 1.273(3) .
C36 C37 1.540(3) .
C37 C38 1.530(4) .
C37 C40 1.531(4) .
C37 C39 1.537(4) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 N1 1.472(3) .
C41 C42 1.533(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 S1 1.809(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.522(4) .
C43 S1 1.806(3) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 N1 1.473(3) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 N2 1.471(4) .
C45 C46 1.510(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 S2 1.810(3) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.503(5) .
C47 S2 1.821(3) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 N2 1.473(4) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 N3 1.460(4) .
C49 C50 1.518(5) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 S3 1.800(4) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.507(6) .
C51 S3 1.798(4) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 N3 1.470(4) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 N4 1.502(8) 2_656
C53 C54 1.542(5) .
C53 S4 1.775(3) 2_656
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 N4 1.725(8) .
C54 S4 1.705(4) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
N1 Cu1 2.313(2) .
N1 H1N 0.83(3) .
N2 Cu2 2.410(2) .
N2 H2N 0.85(4) .
N3 H3N 0.8900(10) .
N4 C53 1.502(8) 2_656
N4 H4N 0.8901(11) .
S4 C53 1.775(3) 2_656
O1 Cu1 1.9323(17) .
O2 Cu1 1.9426(16) .
O3 Cu2 1.9456(17) .
O4 Cu2 1.9394(17) .
O5 Cu1 1.9229(17) .
O6 Cu1 1.9444(17) .
O7 Cu2 1.9501(16) .
O8 Cu2 1.9445(17) .
Cu2 S1 3.1264(9) 2_656
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N N4 0.83(3) 2.39(3) 3.185(8) 162(3) 2_656
N1 H1N S4 0.83(3) 2.77(3) 3.529(3) 152(3) 2_656
N2 H2N N3 0.85(4) 2.49(4) 3.285(4) 156(3) .
N3 H3N O6 0.8900(10) 2.520(15) 3.356(3) 157(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 C4 C5 O1 62.2(3) . .
C2 C4 C5 O1 -176.3(3) . .
C3 C4 C5 O1 -55.6(3) . .
C1 C4 C5 C6 -118.0(3) . .
C2 C4 C5 C6 3.5(4) . .
C3 C4 C5 C6 124.2(3) . .
O1 C5 C6 C7 -1.4(4) . .
C4 C5 C6 C7 178.8(3) . .
C5 C6 C7 O2 0.2(5) . .
C5 C6 C7 C8 -179.5(3) . .
O2 C7 C8 C9 -10.5(4) . .
C6 C7 C8 C9 169.2(3) . .
O2 C7 C8 C13 167.2(3) . .
C6 C7 C8 C13 -13.1(4) . .
C13 C8 C9 C10 0.5(5) . .
C7 C8 C9 C10 178.3(3) . .
C8 C9 C10 C11 -0.1(5) . .
C8 C9 C10 C14 179.0(3) . .
C9 C10 C11 C12 0.0(5) . .
C14 C10 C11 C12 -179.0(3) . .
C10 C11 C12 C13 -0.4(5) . .
C11 C12 C13 C8 0.8(5) . .
C9 C8 C13 C12 -0.9(5) . .
C7 C8 C13 C12 -178.5(3) . .
C9 C10 C14 O3 3.7(4) . .
C11 C10 C14 O3 -177.2(3) . .
C9 C10 C14 C15 -175.7(3) . .
C11 C10 C14 C15 3.4(4) . .
O3 C14 C15 C16 -6.3(4) . .
C10 C14 C15 C16 173.0(2) . .
C14 C15 C16 O4 -4.6(4) . .
C14 C15 C16 C17 175.6(3) . .
O4 C16 C17 C18A -11.0(6) . .
C15 C16 C17 C18A 168.8(5) . .
O4 C16 C17 C20 62.8(3) . .
C15 C16 C17 C20 -117.4(3) . .
O4 C16 C17 C19A -153.6(5) . .
C15 C16 C17 C19A 26.2(6) . .
O4 C16 C17 C18 -175.9(3) . .
C15 C16 C17 C18 3.9(4) . .
O4 C16 C17 C19 -54.6(3) . .
C15 C16 C17 C19 125.2(3) . .
O4 C16 C17 C20A 97.8(4) . .
C15 C16 C17 C20A -82.4(5) . .
C22 C24 C25 O5 -51.8(4) . .
C21A C24 C25 O5 159.4(4) . .
C23A C24 C25 O5 34.7(4) . .
C21 C24 C25 O5 -174.0(4) . .
C23 C24 C25 O5 66.3(4) . .
C22A C24 C25 O5 -81.3(4) . .
C22 C24 C25 C26 126.5(4) . .
C21A C24 C25 C26 -22.3(5) . .
C23A C24 C25 C26 -147.0(4) . .
C21 C24 C25 C26 4.3(5) . .
C23 C24 C25 C26 -115.4(4) . .
C22A C24 C25 C26 97.0(4) . .
O5 C25 C26 C27 3.4(4) . .
C24 C25 C26 C27 -174.7(2) . .
C25 C26 C27 O6 0.2(4) . .
C25 C26 C27 C28 179.4(2) . .
O6 C27 C28 C33 -163.4(2) . .
C26 C27 C28 C33 17.3(4) . .
O6 C27 C28 C29 13.3(3) . .
C26 C27 C28 C29 -166.0(2) . .
C33 C28 C29 C30 0.0(4) . .
C27 C28 C29 C30 -176.8(2) . .
C28 C29 C30 C31 0.4(4) . .
C28 C29 C30 C34 -180.0(2) . .
C29 C30 C31 C32 0.1(5) . .
C34 C30 C31 C32 -179.5(3) . .
C30 C31 C32 C33 -1.1(6) . .
C31 C32 C33 C28 1.6(6) . .
C29 C28 C33 C32 -1.1(4) . .
C27 C28 C33 C32 175.7(3) . .
C31 C30 C34 O7 172.7(3) . .
C29 C30 C34 O7 -6.8(3) . .
C31 C30 C34 C35 -7.2(4) . .
C29 C30 C34 C35 173.2(2) . .
O7 C34 C35 C36 6.1(4) . .
C30 C34 C35 C36 -173.9(2) . .
C34 C35 C36 O8 4.7(4) . .
C34 C35 C36 C37 -176.6(2) . .
O8 C36 C37 C38 63.6(3) . .
C35 C36 C37 C38 -115.2(3) . .
O8 C36 C37 C40 -174.7(2) . .
C35 C36 C37 C40 6.5(3) . .
O8 C36 C37 C39 -55.0(3) . .
C35 C36 C37 C39 126.2(3) . .
N1 C41 C42 S1 62.1(3) . .
S1 C43 C44 N1 -59.2(3) . .
N2 C45 C46 S2 -62.5(3) . .
S2 C47 C48 N2 64.0(3) . .
N3 C49 C50 S3 60.2(4) . .
S3 C51 C52 N3 -60.8(4) . .
N4 C53 C54 N4 67.6(5) 2_656 .
S4 C53 C54 N4 61.0(4) 2_656 .
N4 C53 C54 S4 67.7(4) 2_656 .
S4 C53 C54 S4 61.1(4) 2_656 .
C42 C41 N1 C44 -60.8(3) . .
C42 C41 N1 Cu1 169.28(18) . .
C43 C44 N1 C41 59.3(3) . .
C43 C44 N1 Cu1 -171.67(19) . .
C46 C45 N2 C48 64.8(3) . .
C46 C45 N2 Cu2 -74.2(3) . .
C47 C48 N2 C45 -65.7(3) . .
C47 C48 N2 Cu2 74.4(3) . .
C50 C49 N3 C52 -57.9(4) . .
C51 C52 N3 C49 58.3(4) . .
C53 C54 N4 C53 -73.8(5) . 2_656
S4 C54 N4 C53 106.5(11) . 2_656
C53 C54 S4 C53 -50.9(4) . 2_656
N4 C54 S4 C53 -50.6(9) . 2_656
C6 C5 O1 Cu1 -1.4(4) . .
C4 C5 O1 Cu1 178.43(17) . .
C6 C7 O2 Cu1 3.6(4) . .
C8 C7 O2 Cu1 -176.69(17) . .
C15 C14 O3 Cu2 7.6(4) . .
C10 C14 O3 Cu2 -171.76(17) . .
C15 C16 O4 Cu2 12.8(4) . .
C17 C16 O4 Cu2 -167.42(18) . .
C26 C25 O5 Cu1 1.5(4) . .
C24 C25 O5 Cu1 179.78(18) . .
C26 C27 O6 Cu1 -8.2(3) . .
C28 C27 O6 Cu1 172.60(15) . .
C35 C34 O7 Cu2 -5.1(4) . .
C30 C34 O7 Cu2 174.90(15) . .
C35 C36 O8 Cu2 -15.1(3) . .
C37 C36 O8 Cu2 166.16(16) . .
C44 C43 S1 C42 51.8(2) . .
C41 C42 S1 C43 -53.0(2) . .
C45 C46 S2 C47 53.2(3) . .
C48 C47 S2 C46 -54.1(3) . .
C52 C51 S3 C50 53.7(3) . .
C49 C50 S3 C51 -53.2(3) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160663
