#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014299.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_7014299
loop_
_publ_author_name
'Zheng, Yue-Qing'
'Cheng, De-Yi'
'Liu, Bin-Bin'
'Huang, Wen-Xiang'
_publ_section_title
;
 New Cu(II) complexes based on the hydroxo-bridged dinuclear
 [Cu(OH)2Cu] units: step-like di- and trimerizations of [Cu(OH)2Cu]
 units.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              277
_journal_page_last               286
_journal_paper_doi               10.1039/b916719f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C45 H62 Cu4 N10 O24'
_chemical_formula_weight         1383.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.20(3)
_cell_angle_beta                 100.97(3)
_cell_angle_gamma                93.38(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2992(19)
_cell_length_b                   15.585(3)
_cell_length_c                   19.286(4)
_cell_measurement_reflns_used    17436
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     2737.8(10)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku,1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC,2002)'
_computing_molecular_graphics    'SHELXTL (Johnson,1976)'
_computing_publication_material  SHELXTL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω 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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26321
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         11846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                7767
_reflns_number_total             11846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B916719F.TXT
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014299
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30989(4) 0.62995(2) 0.354940(19) 0.02348(10) Uani 1 1 d . . .
Cu2 Cu 0.10552(4) 0.69412(2) 0.236260(19) 0.02341(10) Uani 1 1 d . . .
Cu3 Cu 0.41065(4) 0.80253(2) 0.259895(19) 0.02392(10) Uani 1 1 d . . .
Cu4 Cu 0.20945(4) 0.86513(2) 0.137871(19) 0.02435(10) Uani 1 1 d . . .
O1 O 0.2057(2) 0.59267(13) 0.26252(11) 0.0275(5) Uani 1 1 d . . .
H1 H 0.1418 0.5507 0.2586 0.033 Uiso 1 1 d . . .
O2 O 0.2406(2) 0.74102(13) 0.32149(11) 0.0256(4) Uani 1 1 d . . .
H2 H 0.2100 0.7727 0.3475 0.031 Uiso 1 1 d . . .
O3 O 0.2752(2) 0.75475(13) 0.17646(10) 0.0229(4) Uani 1 1 d . . .
H3 H 0.3044 0.7206 0.1521 0.027 Uiso 1 1 d . . .
O4 O 0.3199(2) 0.90569(14) 0.22773(12) 0.0338(5) Uani 1 1 d . . .
H4 H 0.3748 0.9489 0.2377 0.041 Uiso 1 1 d . . .
O5 O 0.1346(3) 0.57566(17) 0.41059(13) 0.0469(7) Uani 1 1 d . . .
H5 H 0.0907 0.5991 0.4398 0.056 Uiso 1 1 d . . .
H6 H 0.0863 0.5268 0.4028 0.056 Uiso 1 1 d . . .
O6 O 0.3907(3) 0.88285(16) 0.07530(13) 0.0444(6) Uani 1 1 d . . .
H8 H 0.4053 0.8541 0.0410 0.053 Uiso 1 1 d . . .
H7 H 0.4131 0.9366 0.0743 0.053 Uiso 1 1 d . . .
N6 N 0.5478(3) 0.85837(17) 0.34202(14) 0.0285(6) Uani 1 1 d . . .
N5 N 0.5568(3) 0.71116(17) 0.27748(14) 0.0263(6) Uani 1 1 d . . .
C1 C 0.4576(4) 0.7467(2) 0.47772(17) 0.0339(7) Uani 1 1 d . . .
H1A H 0.3828 0.7834 0.4638 0.051 Uiso 1 1 calc R . .
C2 C 0.5674(4) 0.7707(3) 0.5350(2) 0.0448(9) Uani 1 1 d . . .
H2A H 0.5654 0.8221 0.5600 0.067 Uiso 1 1 calc R . .
C3 C 0.6797(4) 0.7171(3) 0.5544(2) 0.0484(10) Uani 1 1 d . . .
H3A H 0.7562 0.7330 0.5918 0.073 Uiso 1 1 calc R . .
C4 C 0.6784(4) 0.6405(3) 0.51858(19) 0.0407(9) Uani 1 1 d . . .
H4A H 0.7529 0.6034 0.5317 0.061 Uiso 1 1 calc R . .
C5 C 0.5643(3) 0.6189(2) 0.46224(16) 0.0291(7) Uani 1 1 d . . .
C6 C 0.5517(3) 0.5375(2) 0.42096(16) 0.0271(7) Uani 1 1 d . . .
C7 C 0.6501(4) 0.4740(2) 0.43352(19) 0.0383(8) Uani 1 1 d . . .
H7A H 0.7321 0.4814 0.4697 0.058 Uiso 1 1 calc R . .
C8 C 0.6255(4) 0.3997(2) 0.3920(2) 0.0404(9) Uani 1 1 d . . .
H8A H 0.6894 0.3557 0.4005 0.061 Uiso 1 1 calc R . .
C9 C 0.5049(4) 0.3912(2) 0.3376(2) 0.0434(9) Uani 1 1 d . . .
H9A H 0.4868 0.3420 0.3084 0.065 Uiso 1 1 calc R . .
C10 C 0.4121(4) 0.4570(2) 0.32759(19) 0.0362(8) Uani 1 1 d . . .
H10A H 0.3306 0.4513 0.2911 0.054 Uiso 1 1 calc R . .
N8 N 0.0806(3) 0.96505(17) 0.12455(14) 0.0291(6) Uani 1 1 d . . .
N7 N 0.0606(3) 0.81905(17) 0.05476(14) 0.0271(6) Uani 1 1 d . . .
C11 C -0.0269(4) 0.5642(2) 0.12363(19) 0.0401(8) Uani 1 1 d . . .
H11A H 0.0586 0.5357 0.1373 0.060 Uiso 1 1 calc R . .
C12 C -0.1361(5) 0.5268(3) 0.0709(2) 0.0504(10) Uani 1 1 d . . .
H12A H -0.1250 0.4744 0.0492 0.076 Uiso 1 1 calc R . .
C13 C -0.2619(4) 0.5702(3) 0.0516(2) 0.0528(11) Uani 1 1 d . . .
H13A H -0.3386 0.5459 0.0174 0.079 Uiso 1 1 calc R . .
C14 C -0.2751(4) 0.6485(3) 0.08220(19) 0.0419(9) Uani 1 1 d . . .
H14A H -0.3584 0.6787 0.0681 0.063 Uiso 1 1 calc R . .
C15 C -0.1613(3) 0.6817(2) 0.13485(17) 0.0296(7) Uani 1 1 d . . .
C16 C -0.1615(3) 0.7649(2) 0.17245(16) 0.0270(7) Uani 1 1 d . . .
C17 C -0.2757(3) 0.8184(2) 0.16046(19) 0.0382(8) Uani 1 1 d . . .
H17A H -0.3597 0.8029 0.1270 0.057 Uiso 1 1 calc R . .
C18 C -0.2645(4) 0.8958(2) 0.19868(19) 0.0399(9) Uani 1 1 d . . .
H18A H -0.3409 0.9326 0.1912 0.060 Uiso 1 1 calc R . .
C19 C -0.1393(4) 0.9174(2) 0.2475(2) 0.0397(8) Uani 1 1 d . . .
H19A H -0.1292 0.9690 0.2736 0.060 Uiso 1 1 calc R . .
C20 C -0.0291(4) 0.8615(2) 0.25729(18) 0.0331(7) Uani 1 1 d . . .
H20A H 0.0555 0.8762 0.2907 0.050 Uiso 1 1 calc R . .
N2 N 0.4341(3) 0.52866(17) 0.36801(14) 0.0285(6) Uani 1 1 d . . .
N1 N 0.4562(3) 0.67193(17) 0.44171(13) 0.0271(6) Uani 1 1 d . . .
C21 C 0.5510(4) 0.6359(2) 0.24170(18) 0.0320(7) Uani 1 1 d . . .
H21A H 0.4684 0.6200 0.2075 0.048 Uiso 1 1 calc R . .
C22 C 0.6642(4) 0.5816(2) 0.2542(2) 0.0393(8) Uani 1 1 d . . .
H22A H 0.6577 0.5295 0.2290 0.059 Uiso 1 1 calc R . .
C23 C 0.7867(4) 0.6053(3) 0.3043(2) 0.0434(9) Uani 1 1 d . . .
H23A H 0.8649 0.5699 0.3128 0.065 Uiso 1 1 calc R . .
C24 C 0.7930(3) 0.6822(3) 0.34222(19) 0.0401(9) Uani 1 1 d . . .
H24A H 0.8742 0.6983 0.3772 0.060 Uiso 1 1 calc R . .
C25 C 0.6775(3) 0.7351(2) 0.32761(16) 0.0274(7) Uani 1 1 d . . .
C26 C 0.6714(3) 0.8174(2) 0.36399(16) 0.0300(7) Uani 1 1 d . . .
C27 C 0.7809(4) 0.8537(3) 0.41748(19) 0.0430(9) Uani 1 1 d . . .
H27A H 0.8667 0.8258 0.4320 0.065 Uiso 1 1 calc R . .
C28 C 0.7617(4) 0.9308(3) 0.4486(2) 0.0545(11) Uani 1 1 d . . .
H28A H 0.8355 0.9563 0.4836 0.082 Uiso 1 1 calc R . .
C29 C 0.6321(5) 0.9709(3) 0.4279(2) 0.0508(10) Uani 1 1 d . . .
H29A H 0.6156 1.0221 0.4498 0.061 Uiso 1 1 calc R . .
C30 C 0.5283(4) 0.9325(2) 0.3736(2) 0.0415(9) Uani 1 1 d . . .
H30A H 0.4416 0.9593 0.3586 0.062 Uiso 1 1 calc R . .
N4 N -0.0392(3) 0.63861(17) 0.15527(14) 0.0286(6) Uani 1 1 d . . .
N3 N -0.0381(3) 0.78665(17) 0.22080(14) 0.0264(6) Uani 1 1 d . . .
C31 C 0.0623(4) 0.7446(2) 0.02006(18) 0.0343(8) Uani 1 1 d . . .
H31A H 0.1415 0.7108 0.0332 0.051 Uiso 1 1 calc R . .
C32 C -0.0495(4) 0.7156(2) -0.0350(2) 0.0429(9) Uani 1 1 d . . .
H32A H -0.0446 0.6640 -0.0593 0.064 Uiso 1 1 calc R . .
C33 C -0.1686(4) 0.7651(3) -0.0528(2) 0.0452(9) Uani 1 1 d . . .
H33A H -0.2469 0.7461 -0.0884 0.068 Uiso 1 1 calc R . .
C34 C -0.1707(4) 0.8424(2) -0.01783(19) 0.0403(9) Uani 1 1 d . . .
H34A H -0.2498 0.8767 -0.0296 0.060 Uiso 1 1 calc R . .
C35 C -0.0531(3) 0.8686(2) 0.03540(17) 0.0284(7) Uani 1 1 d . . .
C36 C -0.0427(3) 0.9509(2) 0.07518(17) 0.0272(7) Uani 1 1 d . . .
C37 C -0.1491(4) 1.0096(2) 0.0645(2) 0.0381(8) Uani 1 1 d . . .
H37A H -0.2334 0.9988 0.0301 0.057 Uiso 1 1 calc R . .
C38 C -0.1291(4) 1.0849(2) 0.1055(2) 0.0449(9) Uani 1 1 d . . .
H38A H -0.1990 1.1258 0.0986 0.067 Uiso 1 1 calc R . .
C39 C -0.0048(4) 1.0982(2) 0.1565(2) 0.0464(9) Uani 1 1 d . . .
H39A H 0.0096 1.1478 0.1853 0.070 Uiso 1 1 calc R . .
C40 C 0.0983(4) 1.0378(2) 0.16487(19) 0.0372(8) Uani 1 1 d . . .
H40A H 0.1828 1.0475 0.1993 0.056 Uiso 1 1 calc R . .
O7 O -0.0146(3) 0.42111(18) 0.36082(14) 0.0526(7) Uani 1 1 d . . .
O8 O 0.0254(3) 0.44644(16) 0.25458(14) 0.0471(6) Uani 1 1 d . . .
C41 C -0.0355(4) 0.4051(2) 0.2964(2) 0.0350(8) Uani 1 1 d . . .
C42 C -0.1474(4) 0.3320(3) 0.26535(19) 0.0438(9) Uani 1 1 d . . .
H42A H -0.1014 0.2780 0.2741 0.066 Uiso 1 1 calc R . .
H42B H -0.2283 0.3318 0.2905 0.066 Uiso 1 1 calc R . .
C43 C -0.2093(4) 0.3356(2) 0.1869(2) 0.0464(9) Uani 1 1 d . . .
H43A H -0.2361 0.3938 0.1764 0.070 Uiso 1 1 calc R . .
H43B H -0.1326 0.3231 0.1611 0.070 Uiso 1 1 calc R . .
C44 C -0.3404(4) 0.2751(2) 0.16018(19) 0.0414(9) Uani 1 1 d . . .
H44A H -0.4195 0.2896 0.1837 0.062 Uiso 1 1 calc R . .
H44B H -0.3156 0.2171 0.1726 0.062 Uiso 1 1 calc R . .
C45 C -0.3946(3) 0.2770(2) 0.08037(18) 0.0339(8) Uani 1 1 d . . .
O9 O -0.4114(3) 0.20792(17) 0.04599(14) 0.0515(7) Uani 1 1 d . . .
O10 O -0.4190(3) 0.34901(18) 0.05436(14) 0.0519(7) Uani 1 1 d . . .
N9 N 0.1169(4) 0.0703(3) 0.3645(2) 0.0607(10) Uani 1 1 d . . .
O11 O 0.0806(4) 0.1435(2) 0.3477(2) 0.0880(11) Uani 1 1 d . . .
O12 O 0.2272(5) 0.0439(3) 0.3501(3) 0.1226(17) Uani 1 1 d . . .
O13 O 0.0401(4) 0.0251(3) 0.39570(19) 0.0916(13) Uani 1 1 d . . .
N10 N 0.5820(4) 1.1107(2) 0.2783(2) 0.0578(9) Uani 1 1 d . . .
O14 O 0.5783(4) 1.1646(2) 0.32542(19) 0.0793(10) Uani 1 1 d . . .
O15 O 0.7007(5) 1.0822(3) 0.2735(2) 0.1135(16) Uani 1 1 d . . .
O16 O 0.4707(4) 1.0877(3) 0.23428(19) 0.0905(13) Uani 1 1 d . . .
OW1 O 0.1582(3) 0.8302(2) 0.56870(16) 0.0685(9) Uani 1 1 d . . .
H9 H 0.1065 0.8544 0.5946 0.082 Uiso 1 1 d . . .
H10 H 0.2276 0.8319 0.5963 0.082 Uiso 1 1 d . . .
OW2 O 0.2111(3) 0.3692(2) 0.18141(15) 0.0627(8) Uani 1 1 d . . .
H11 H 0.1400 0.3948 0.1970 0.075 Uiso 1 1 d . . .
H12 H 0.2282 0.3354 0.2122 0.075 Uiso 1 1 d . . .
OW3 O -0.5679(3) 0.46628(18) 0.12654(16) 0.0587(8) Uani 1 1 d . . .
H13 H -0.6288 0.4407 0.1449 0.070 Uiso 1 1 d . . .
H14 H -0.5282 0.4284 0.1055 0.070 Uiso 1 1 d . . .
OW4 O 0.4805(3) 1.05472(18) 0.09143(15) 0.0564(7) Uani 1 1 d . . .
H15 H 0.4862 1.0826 0.1320 0.068 Uiso 1 1 d . . .
H16 H 0.5137 1.0923 0.0708 0.068 Uiso 1 1 d . . .
OW5 O -0.0398(3) 0.33755(19) 0.48184(15) 0.0541(7) Uani 1 1 d . . .
H17 H -0.0414 0.3617 0.4459 0.065 Uiso 1 1 d . . .
H18 H -0.0759 0.2877 0.4668 0.065 Uiso 1 1 d . . .
OW6 O 0.1626(4) 0.8581(2) 0.42667(16) 0.0690(9) Uani 1 1 d . . .
H19 H 0.1647 0.8567 0.4694 0.083 Uiso 1 1 d . . .
H20 H 0.1714 0.9081 0.4187 0.083 Uiso 1 1 d . . .
OW7 O -0.3462(3) 0.37113(18) -0.07690(14) 0.0508(7) Uani 1 1 d . . .
H21 H -0.3663 0.3551 -0.0404 0.061 Uiso 1 1 d . . .
H22 H -0.3709 0.4189 -0.0909 0.061 Uiso 1 1 d . . .
OW8 O 0.2642(4) 0.2208(2) 0.2583(2) 0.0845(11) Uani 1 1 d . . .
H23 H 0.2324 0.1807 0.2835 0.101 Uiso 1 1 d . . .
H24 H 0.3285 0.1887 0.2570 0.101 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'
Cu Cu 0.2630 1.2660 '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
O1 Cu1 O2 81.38(9) . . ?
O1 Cu1 N2 94.77(10) . . ?
O2 Cu1 N2 159.31(10) . . ?
O1 Cu1 N1 167.81(9) . . ?
O2 Cu1 N1 98.99(10) . . ?
N2 Cu1 N1 80.57(11) . . ?
O1 Cu1 O5 94.23(9) . . ?
O2 Cu1 O5 104.31(10) . . ?
N2 Cu1 O5 96.22(11) . . ?
N1 Cu1 O5 97.45(10) . . ?
O1 Cu1 Cu2 40.27(6) . . ?
O2 Cu1 Cu2 42.10(6) . . ?
N2 Cu1 Cu2 134.31(8) . . ?
N1 Cu1 Cu2 141.06(8) . . ?
O5 Cu1 Cu2 95.14(7) . . ?
O1 Cu1 Cu3 81.02(7) . . ?
O2 Cu1 Cu3 39.73(6) . . ?
N2 Cu1 Cu3 119.66(8) . . ?
N1 Cu1 Cu3 91.45(8) . . ?
O5 Cu1 Cu3 144.02(8) . . ?
Cu2 Cu1 Cu3 58.68(3) . . ?
O1 Cu2 O2 81.47(9) . . ?
O1 Cu2 N4 95.86(10) . . ?
O2 Cu2 N4 174.72(9) . . ?
O1 Cu2 N3 165.56(9) . . ?
O2 Cu2 N3 100.46(10) . . ?
N4 Cu2 N3 80.99(11) . . ?
O1 Cu2 O3 96.67(8) . . ?
O2 Cu2 O3 84.85(8) . . ?
N4 Cu2 O3 100.03(9) . . ?
N3 Cu2 O3 97.76(9) . . ?
O1 Cu2 Cu1 40.50(7) . . ?
O2 Cu2 Cu1 41.96(6) . . ?
N4 Cu2 Cu1 134.46(8) . . ?
N3 Cu2 Cu1 136.94(8) . . ?
O3 Cu2 Cu1 98.06(5) . . ?
O1 Cu2 Cu3 89.84(6) . . ?
O2 Cu2 Cu3 47.11(6) . . ?
N4 Cu2 Cu3 137.75(8) . . ?
N3 Cu2 Cu3 102.00(7) . . ?
O3 Cu2 Cu3 37.74(5) . . ?
Cu1 Cu2 Cu3 69.39(3) . . ?
O1 Cu2 Cu4 128.68(6) . . ?
O2 Cu2 Cu4 90.90(7) . . ?
N4 Cu2 Cu4 94.32(8) . . ?
N3 Cu2 Cu4 65.74(7) . . ?
O3 Cu2 Cu4 32.02(5) . . ?
Cu1 Cu2 Cu4 121.37(3) . . ?
Cu3 Cu2 Cu4 52.00(3) . . ?
O1 Cu2 H1 20.4 . . ?
O2 Cu2 H1 96.2 . . ?
N4 Cu2 H1 80.2 . . ?
N3 Cu2 H1 146.9 . . ?
O3 Cu2 H1 112.1 . . ?
Cu1 Cu2 H1 54.3 . . ?
Cu3 Cu2 H1 110.2 . . ?
Cu4 Cu2 H1 142.6 . . ?
O4 Cu3 O3 81.02(9) . . ?
O4 Cu3 N6 95.63(10) . . ?
O3 Cu3 N6 176.37(10) . . ?
O4 Cu3 N5 161.14(10) . . ?
O3 Cu3 N5 101.59(10) . . ?
N6 Cu3 N5 81.12(11) . . ?
O4 Cu3 O2 101.49(9) . . ?
O3 Cu3 O2 84.41(8) . . ?
N6 Cu3 O2 97.68(9) . . ?
N5 Cu3 O2 97.36(9) . . ?
O4 Cu3 Cu4 39.88(7) . . ?
O3 Cu3 Cu4 41.81(6) . . ?
N6 Cu3 Cu4 134.67(8) . . ?
N5 Cu3 Cu4 136.77(8) . . ?
O2 Cu3 Cu4 99.63(6) . . ?
O4 Cu3 Cu2 92.54(7) . . ?
O3 Cu3 Cu2 46.15(6) . . ?
N6 Cu3 Cu2 135.86(8) . . ?
N5 Cu3 Cu2 102.76(7) . . ?
O2 Cu3 Cu2 38.26(5) . . ?
Cu4 Cu3 Cu2 69.85(3) . . ?
O4 Cu3 Cu1 134.04(7) . . ?
O3 Cu3 Cu1 89.29(6) . . ?
N6 Cu3 Cu1 94.07(8) . . ?
N5 Cu3 Cu1 64.83(7) . . ?
O2 Cu3 Cu1 32.60(5) . . ?
Cu4 Cu3 Cu1 121.76(3) . . ?
Cu2 Cu3 Cu1 51.93(3) . . ?
O4 Cu4 O3 80.59(9) . . ?
O4 Cu4 N7 168.29(10) . . ?
O3 Cu4 N7 98.49(10) . . ?
O4 Cu4 N8 95.21(11) . . ?
O3 Cu4 N8 155.61(9) . . ?
N7 Cu4 N8 80.77(11) . . ?
O4 Cu4 O6 97.69(10) . . ?
O3 Cu4 O6 94.23(9) . . ?
N7 Cu4 O6 94.02(10) . . ?
N8 Cu4 O6 110.16(10) . . ?
O4 Cu4 Cu3 40.05(7) . . ?
O3 Cu4 Cu3 41.20(6) . . ?
N7 Cu4 Cu3 139.61(8) . . ?
N8 Cu4 Cu3 133.41(8) . . ?
O6 Cu4 Cu3 92.18(7) . . ?
O4 Cu4 Cu2 82.90(7) . . ?
O3 Cu4 Cu2 38.11(6) . . ?
N7 Cu4 Cu2 89.21(8) . . ?
N8 Cu4 Cu2 117.68(8) . . ?
O6 Cu4 Cu2 131.93(7) . . ?
Cu3 Cu4 Cu2 58.15(3) . . ?
Cu2 O1 Cu1 99.23(10) . . ?
Cu2 O1 H1 107.9 . . ?
Cu1 O1 H1 119.1 . . ?
Cu1 O2 Cu2 95.93(9) . . ?
Cu1 O2 Cu3 107.67(9) . . ?
Cu2 O2 Cu3 94.63(9) . . ?
Cu1 O2 H2 119.8 . . ?
Cu2 O2 H2 118.5 . . ?
Cu3 O2 H2 116.0 . . ?
Cu3 O3 Cu4 96.99(9) . . ?
Cu3 O3 Cu2 96.10(8) . . ?
Cu4 O3 Cu2 109.87(9) . . ?
Cu3 O3 H3 118.0 . . ?
Cu4 O3 H3 120.0 . . ?
Cu2 O3 H3 112.5 . . ?
Cu4 O4 Cu3 100.07(10) . . ?
Cu4 O4 H4 129.4 . . ?
Cu3 O4 H4 112.9 . . ?
Cu1 O5 H5 130.5 . . ?
Cu1 O5 H6 127.8 . . ?
H5 O5 H6 101.2 . . ?
Cu4 O6 H8 129.1 . . ?
Cu4 O6 H7 107.9 . . ?
H8 O6 H7 115.0 . . ?
C30 N6 C26 119.8(3) . . ?
C30 N6 Cu3 125.1(2) . . ?
C26 N6 Cu3 115.1(2) . . ?
C21 N5 C25 119.5(3) . . ?
C21 N5 Cu3 126.9(2) . . ?
C25 N5 Cu3 113.4(2) . . ?
N1 C1 C2 121.7(3) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 115.3(3) . . ?
C4 C5 C6 123.2(3) . . ?
N2 C6 C7 121.1(3) . . ?
N2 C6 C5 114.3(3) . . ?
C7 C6 C5 124.5(3) . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
N2 C10 C9 122.7(3) . . ?
N2 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
C40 N8 C36 118.9(3) . . ?
C40 N8 Cu4 126.2(2) . . ?
C36 N8 Cu4 114.4(2) . . ?
C31 N7 C35 119.0(3) . . ?
C31 N7 Cu4 126.2(2) . . ?
C35 N7 Cu4 114.8(2) . . ?
N4 C11 C12 122.7(3) . . ?
N4 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C13 C12 C11 117.5(4) . . ?
C13 C12 H12A 121.2 . . ?
C11 C12 H12A 121.2 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C15 118.4(3) . . ?
C13 C14 H14A 120.8 . . ?
C15 C14 H14A 120.8 . . ?
N4 C15 C14 121.3(3) . . ?
N4 C15 C16 114.7(3) . . ?
C14 C15 C16 124.1(3) . . ?
N3 C16 C17 121.0(3) . . ?
N3 C16 C15 114.8(3) . . ?
C17 C16 C15 124.1(3) . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C18 C19 C20 118.9(3) . . ?
C18 C19 H19A 120.6 . . ?
C20 C19 H19A 120.6 . . ?
N3 C20 C19 122.8(3) . . ?
N3 C20 H20A 118.6 . . ?
C19 C20 H20A 118.6 . . ?
C10 N2 C6 119.1(3) . . ?
C10 N2 Cu1 125.5(2) . . ?
C6 N2 Cu1 115.3(2) . . ?
C1 N1 C5 119.0(3) . . ?
C1 N1 Cu1 126.6(2) . . ?
C5 N1 Cu1 114.3(2) . . ?
N5 C21 C22 121.8(3) . . ?
N5 C21 H21A 119.1 . . ?
C22 C21 H21A 119.1 . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
N5 C25 C24 120.6(3) . . ?
N5 C25 C26 115.0(3) . . ?
C24 C25 C26 124.4(3) . . ?
N6 C26 C27 120.4(3) . . ?
N6 C26 C25 114.8(3) . . ?
C27 C26 C25 124.8(3) . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C30 C29 C28 117.9(4) . . ?
C30 C29 H29A 121.0 . . ?
C28 C29 H29A 121.0 . . ?
N6 C30 C29 122.4(4) . . ?
N6 C30 H30A 118.8 . . ?
C29 C30 H30A 118.8 . . ?
C11 N4 C15 119.4(3) . . ?
C11 N4 Cu2 125.8(2) . . ?
C15 N4 Cu2 114.8(2) . . ?
C20 N3 C16 118.7(3) . . ?
C20 N3 Cu2 126.8(2) . . ?
C16 N3 Cu2 114.2(2) . . ?
N7 C31 C32 122.4(3) . . ?
N7 C31 H31A 118.8 . . ?
C32 C31 H31A 118.8 . . ?
C33 C32 C31 118.3(3) . . ?
C33 C32 H32A 120.8 . . ?
C31 C32 H32A 120.8 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C33 C34 C35 118.8(3) . . ?
C33 C34 H34A 120.6 . . ?
C35 C34 H34A 120.6 . . ?
N7 C35 C34 121.7(3) . . ?
N7 C35 C36 115.0(3) . . ?
C34 C35 C36 123.3(3) . . ?
N8 C36 C37 121.6(3) . . ?
N8 C36 C35 114.6(3) . . ?
C37 C36 C35 123.9(3) . . ?
C36 C37 C38 119.2(3) . . ?
C36 C37 H37A 120.4 . . ?
C38 C37 H37A 120.4 . . ?
C39 C38 C37 118.9(3) . . ?
C39 C38 H38A 120.5 . . ?
C37 C38 H38A 120.6 . . ?
C38 C39 C40 119.6(3) . . ?
C38 C39 H39A 120.2 . . ?
C40 C39 H39A 120.2 . . ?
N8 C40 C39 121.8(3) . . ?
N8 C40 H40A 119.1 . . ?
C39 C40 H40A 119.1 . . ?
O7 C41 O8 124.2(3) . . ?
O7 C41 C42 118.5(3) . . ?
O8 C41 C42 117.2(3) . . ?
C43 C42 C41 115.7(3) . . ?
C43 C42 H42A 108.3 . . ?
C41 C42 H42A 108.3 . . ?
C43 C42 H42B 108.3 . . ?
C41 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C44 C43 C42 115.1(3) . . ?
C44 C43 H43A 108.5 . . ?
C42 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
C42 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 C45 113.6(3) . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
O9 C45 O10 124.7(3) . . ?
O9 C45 C44 118.1(3) . . ?
O10 C45 C44 117.2(3) . . ?
O12 N9 O13 120.1(5) . . ?
O12 N9 O11 120.3(5) . . ?
O13 N9 O11 119.6(4) . . ?
O14 N10 O15 118.8(4) . . ?
O14 N10 O16 121.3(4) . . ?
O15 N10 O16 119.8(4) . . ?
H9 OW1 H10 95.7 . . ?
H11 OW2 H12 97.7 . . ?
H13 OW3 H14 106.5 . . ?
H15 OW4 H16 98.1 . . ?
H17 OW5 H18 101.4 . . ?
H19 OW6 H20 104.8 . . ?
H21 OW7 H22 118.8 . . ?
H23 OW8 H24 83.1 . . ?
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 O1 1.920(2) . ?
Cu1 O2 1.962(2) . ?
Cu1 N2 2.003(3) . ?
Cu1 N1 2.016(3) . ?
Cu1 O5 2.251(2) . ?
Cu1 Cu2 2.9180(11) . ?
Cu1 Cu3 3.4691(11) . ?
Cu2 O1 1.911(2) . ?
Cu2 O2 1.967(2) . ?
Cu2 N4 2.002(3) . ?
Cu2 N3 2.011(3) . ?
Cu2 O3 2.296(2) . ?
Cu2 Cu3 3.1661(11) . ?
Cu2 Cu4 3.4990(11) . ?
Cu2 H1 2.3180 . ?
Cu3 O4 1.919(2) . ?
Cu3 O3 1.949(2) . ?
Cu3 N6 1.984(3) . ?
Cu3 N5 2.016(3) . ?
Cu3 O2 2.327(2) . ?
Cu3 Cu4 2.9370(11) . ?
Cu4 O4 1.913(2) . ?
Cu4 O3 1.973(2) . ?
Cu4 N7 1.998(3) . ?
Cu4 N8 2.012(3) . ?
Cu4 O6 2.260(2) . ?
O1 H1 0.8495 . ?
O2 H2 0.7975 . ?
O3 H3 0.7966 . ?
O4 H4 0.8170 . ?
O5 H5 0.8444 . ?
O5 H6 0.8560 . ?
O6 H8 0.8289 . ?
O6 H7 0.8518 . ?
N6 C30 1.333(4) . ?
N6 C26 1.350(4) . ?
N5 C21 1.341(4) . ?
N5 C25 1.362(4) . ?
C1 N1 1.342(4) . ?
C1 C2 1.382(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.377(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.364(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.388(5) . ?
C4 H4A 0.9300 . ?
C5 N1 1.345(4) . ?
C5 C6 1.470(5) . ?
C6 N2 1.345(4) . ?
C6 C7 1.381(5) . ?
C7 C8 1.376(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.380(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.372(5) . ?
C9 H9A 0.9300 . ?
C10 N2 1.331(4) . ?
C10 H10A 0.9300 . ?
N8 C40 1.346(4) . ?
N8 C36 1.347(4) . ?
N7 C31 1.330(4) . ?
N7 C35 1.345(4) . ?
C11 N4 1.321(4) . ?
C11 C12 1.385(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.379(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.366(6) . ?
C13 H13A 0.9300 . ?
C14 C15 1.387(5) . ?
C14 H14A 0.9300 . ?
C15 N4 1.351(4) . ?
C15 C16 1.473(5) . ?
C16 N3 1.355(4) . ?
C16 C17 1.377(4) . ?
C17 C18 1.389(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.371(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.372(5) . ?
C19 H19A 0.9300 . ?
C20 N3 1.340(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.379(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.373(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.384(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.382(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.459(5) . ?
C26 C27 1.389(5) . ?
C27 C28 1.369(6) . ?
C27 H27A 0.9300 . ?
C28 C29 1.385(6) . ?
C28 H28A 0.9300 . ?
C29 C30 1.381(5) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.384(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.381(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.372(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.385(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.470(5) . ?
C36 C37 1.377(4) . ?
C37 C38 1.386(5) . ?
C37 H37A 0.9300 . ?
C38 C39 1.370(5) . ?
C38 H38A 0.9300 . ?
C39 C40 1.372(5) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
O7 C41 1.237(4) . ?
O8 C41 1.241(4) . ?
C41 C42 1.528(5) . ?
C42 C43 1.517(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.499(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.527(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 O9 1.239(4) . ?
C45 O10 1.254(4) . ?
N9 O12 1.205(5) . ?
N9 O13 1.221(5) . ?
N9 O11 1.241(5) . ?
N10 O14 1.232(4) . ?
N10 O15 1.232(5) . ?
N10 O16 1.237(5) . ?
OW1 H9 0.8536 . ?
OW1 H10 0.7535 . ?
OW2 H11 0.8885 . ?
OW2 H12 0.8023 . ?
OW3 H13 0.8118 . ?
OW3 H14 0.8508 . ?
OW4 H15 0.8776 . ?
OW4 H16 0.7947 . ?
OW5 H17 0.7939 . ?
OW5 H18 0.8504 . ?
OW6 H19 0.8210 . ?
OW6 H20 0.7998 . ?
OW7 H21 0.8021 . ?
OW7 H22 0.8276 . ?
OW8 H23 0.8721 . ?
OW8 H24 0.8056 . ?
