#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:47:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179306 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/03/4320363.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_4320363
loop_
_publ_author_name
'Zhan Shi'
'Shouhua Feng'
'Yan Sun'
'Jia Hua'
_publ_contact_author
;
      Feng,Shouhua
      Department of Chemistry
      Jilin University
      Changchun, 130023
      P. R. China
;
_publ_contact_author_email       shfeng@mail.jlu.edu.cn
_publ_contact_author_fax         86-431-5671974
_publ_contact_author_phone       86-431-5671974
_publ_section_title
;
 Novel Coordination Polymers with Mixed Ligands and Orientated Enantiomers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5312
_journal_page_last               5313
_journal_paper_doi               10.1021/ic015518y
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C45 H48 Cu3 N9 O13'
_chemical_formula_weight         1113.54
_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                 90.717(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.889(7)
_cell_length_b                   19.545(4)
_cell_length_c                   16.642(4)
_cell_measurement_temperature    293(2)
_cell_volume                     13299(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.738
_diffrn_measured_fraction_theta_max 0.738
_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  0.0799
_diffrn_reflns_av_sigmaI/netI    0.1515
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12345
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         12.83
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.6896
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         7055
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0572
_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)+(0.0541P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                4111
_reflns_number_total             7055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic015518y_1.cif
_cod_data_source_block           EDTA
_cod_database_code               4320363
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 0.112637(18) 0.21081(4) 0.85764(5) 0.0328(3) Uani 1 1 d . . .
Cu2 Cu 0.135020(19) -0.22512(4) 0.87981(5) 0.0318(3) Uani 1 1 d . . .
Cu3 Cu 0.129228(19) 0.03405(4) 0.59742(4) 0.0305(3) Uani 1 1 d . . .
O1 O 0.13329(12) 0.1103(3) 0.5185(3) 0.0403(11) Uani 1 1 d . . .
O2 O 0.16154(11) 0.2056(2) 0.4970(3) 0.0407(11) Uani 1 1 d . . .
O3 O 0.14911(13) -0.0451(3) 0.5160(3) 0.0505(13) Uani 1 1 d . . .
O4 O 0.1900(3) -0.0434(7) 0.4312(8) 0.156(7) Uani 1 1 d . . .
O5 O 0.13287(11) -0.1377(2) 0.8183(3) 0.0353(11) Uani 1 1 d . . .
O6 O 0.11406(17) -0.2112(3) 0.7295(3) 0.0605(15) Uani 1 1 d . . .
O7 O 0.11744(12) 0.1095(2) 0.7006(3) 0.0384(11) Uani 1 1 d . . .
O8 O 0.11220(11) 0.1112(2) 0.8343(3) 0.0349(11) Uani 1 1 d . . .
O9 O 0.13624(12) 0.1803(3) 0.9808(3) 0.0445(12) Uani 1 1 d . . .
O10 O 0.08824(14) 0.2340(3) 0.7213(3) 0.0537(13) Uani 1 1 d . . .
O11 O 0.2215(2) 0.2789(6) 0.5210(7) 0.112(3) Uani 1 1 d . . .
O12 O 0.2367(6) 0.0240(11) 0.3616(11) 0.178(6) Uani 1 1 d . . .
O13 O 0.1064(4) 0.3545(6) 0.6403(6) 0.127(4) Uani 1 1 d . . .
N1 N 0.18077(14) -0.2395(3) 0.8340(3) 0.0384(14) Uani 1 1 d . . .
N2 N 0.34130(14) -0.2777(3) 0.6888(3) 0.0347(13) Uani 1 1 d . . .
N3 N 0.12789(13) -0.3284(3) 0.8914(4) 0.0336(14) Uani 1 1 d . . .
N4 N 0.11229(15) -0.6870(3) 0.8822(4) 0.0402(15) Uani 1 1 d . . .
N5 N 0.08998(14) -0.2098(3) 0.9271(3) 0.0335(13) Uani 1 1 d . . .
N6 N 0.08244(14) 0.0176(3) 0.5660(3) 0.0344(13) Uani 1 1 d . . .
N7 N 0.06714(18) 0.2008(3) 0.9042(4) 0.0426(18) Uani 1 1 d . . .
N8 N 0.17743(14) 0.0556(3) 0.6133(3) 0.0327(13) Uani 1 1 d . . .
N9 N 0.13374(13) -0.0291(3) 0.7026(3) 0.0316(13) Uani 1 1 d . . .
C1 C 0.1909(2) -0.2978(4) 0.8015(6) 0.053(2) Uani 1 1 d . . .
H1 H 0.1764 -0.3344 0.7984 0.080 Uiso 1 1 calc . . .
C2 C 0.2219(2) -0.3062(4) 0.7723(6) 0.055(2) Uani 1 1 d . . .
H2 H 0.2280 -0.3479 0.7502 0.080 Uiso 1 1 calc . . .
C3 C 0.24399(17) -0.2532(4) 0.7757(4) 0.0374(16) Uani 1 1 d . . .
C4 C 0.23366(17) -0.1922(4) 0.8098(5) 0.0422(17) Uani 1 1 d . . .
H4 H 0.2477 -0.1549 0.8139 0.080 Uiso 1 1 calc . . .
C5 C 0.20170(18) -0.1882(4) 0.8375(5) 0.0409(17) Uani 1 1 d . . .
H5 H 0.1947 -0.1471 0.8597 0.080 Uiso 1 1 calc . . .
C6 C 0.31749(19) -0.3179(4) 0.6640(4) 0.0406(18) Uani 1 1 d . . .
H6 H 0.3223 -0.3524 0.6274 0.080 Uiso 1 1 calc . . .
C7 C 0.28576(18) -0.3116(4) 0.6895(4) 0.0415(17) Uani 1 1 d . . .
H7 H 0.2696 -0.3413 0.6705 0.080 Uiso 1 1 calc . . .
C8 C 0.27800(17) -0.2599(4) 0.7444(4) 0.0362(16) Uani 1 1 d . . .
C9 C 0.30360(19) -0.2187(4) 0.7717(4) 0.0425(18) Uani 1 1 d . . .
H9 H 0.2999 -0.1848 0.8098 0.080 Uiso 1 1 calc . . .
C10 C 0.33417(17) -0.2286(4) 0.7419(4) 0.0407(17) Uani 1 1 d . . .
H10 H 0.3509 -0.1997 0.7593 0.080 Uiso 1 1 calc . . .
C11 C 0.1114(2) -0.3597(4) 0.8344(5) 0.050(2) Uani 1 1 d . . .
H11 H 0.1024 -0.3333 0.7933 0.080 Uiso 1 1 calc . . .
C12 C 0.1066(2) -0.4295(4) 0.8317(5) 0.058(2) Uani 1 1 d . . .
H12 H 0.0947 -0.4494 0.7899 0.080 Uiso 1 1 calc . . .
C13 C 0.11999(17) -0.4697(4) 0.8927(4) 0.0403(17) Uani 1 1 d . . .
C14 C 0.1373(2) -0.4361(4) 0.9535(5) 0.052(2) Uani 1 1 d . . .
H14 H 0.1464 -0.4611 0.9958 0.080 Uiso 1 1 calc . . .
C15 C 0.1411(2) -0.3669(4) 0.9515(5) 0.0458(18) Uani 1 1 d . . .
H15 H 0.1530 -0.3454 0.9923 0.080 Uiso 1 1 calc . . .
C16 C 0.0880(2) -0.6475(4) 0.8504(5) 0.049(2) Uani 1 1 d . . .
H16 H 0.0698 -0.6678 0.8263 0.080 Uiso 1 1 calc . . .
C17 C 0.0904(2) -0.5763(4) 0.8542(6) 0.051(2) Uani 1 1 d . . .
H17 H 0.0739 -0.5499 0.8312 0.080 Uiso 1 1 calc . . .
C18 C 0.11636(19) -0.5444(3) 0.8908(4) 0.0380(17) Uani 1 1 d . . .
C19 C 0.1407(2) -0.5874(4) 0.9258(5) 0.051(2) Uani 1 1 d . . .
H19 H 0.1587 -0.5685 0.9523 0.080 Uiso 1 1 calc . . .
C20 C 0.1375(2) -0.6563(4) 0.9200(5) 0.0445(19) Uani 1 1 d . . .
H20 H 0.1536 -0.6838 0.9435 0.080 Uiso 1 1 calc . . .
C21 C 0.08425(18) -0.2372(4) 0.9978(5) 0.0457(18) Uani 1 1 d . . .
H21 H 0.1010 -0.2602 1.0247 0.080 Uiso 1 1 calc . . .
C22 C 0.0530(2) -0.2324(5) 1.0341(5) 0.054(2) Uani 1 1 d . . .
H22 H 0.0495 -0.2525 1.0839 0.080 Uiso 1 1 calc . . .
C23 C 0.02850(18) -0.1987(4) 0.9960(4) 0.0380(17) Uani 1 1 d . . .
C24 C 0.0350(2) -0.1689(4) 0.9206(5) 0.053(2) Uani 1 1 d . . .
H24 H 0.0189 -0.1454 0.8920 0.080 Uiso 1 1 calc . . .
C25 C 0.0663(2) -0.1758(4) 0.8906(5) 0.049(2) Uani 1 1 d . . .
H25 H 0.0708 -0.1552 0.8416 0.080 Uiso 1 1 calc . . .
C26 C 0.0751(2) -0.0076(5) 0.4946(5) 0.056(2) Uani 1 1 d . . .
H26 H 0.0921 -0.0218 0.4620 0.080 Uiso 1 1 calc . . .
C27 C 0.0435(2) -0.0141(5) 0.4657(5) 0.057(2) Uani 1 1 d . . .
H27 H 0.0397 -0.0306 0.4139 0.080 Uiso 1 1 calc . . .
C28 C 0.0174(2) 0.0037(4) 0.5135(5) 0.0387(16) Uani 1 1 d . . .
C29 C 0.0256(2) 0.0273(5) 0.5888(5) 0.051(2) Uani 1 1 d . . .
H29 H 0.0092 0.0389 0.6246 0.080 Uiso 1 1 calc . . .
C30 C 0.0571(2) 0.0336(5) 0.6111(5) 0.056(2) Uani 1 1 d . . .
H30 H 0.0615 0.0507 0.6623 0.080 Uiso 1 1 calc . . .
C31 C 0.0404(2) 0.1978(5) 0.8574(5) 0.052(2) Uani 1 1 d . . .
H31 H 0.0430 0.1971 0.8020 0.080 Uiso 1 1 calc . . .
C32 C 0.0093(2) 0.1956(5) 0.8881(5) 0.057(2) Uani 1 1 d . . .
H32 H -0.0086 0.1935 0.8531 0.080 Uiso 1 1 calc . . .
C33 C 0.0043(2) 0.1966(4) 0.9691(5) 0.042(2) Uani 1 1 d . . .
C34 C 0.0325(2) 0.1989(6) 1.0176(5) 0.064(3) Uani 1 1 d . . .
H34 H 0.0309 0.1984 1.0733 0.080 Uiso 1 1 calc . . .
C35 C 0.0623(2) 0.2018(6) 0.9826(5) 0.063(2) Uani 1 1 d . . .
H35 H 0.0806 0.2047 1.0162 0.080 Uiso 1 1 calc . . .
C36 C 0.17018(18) -0.0359(4) 0.7109(4) 0.0388(16) Uani 1 1 d . . .
H36A H 0.1758 -0.0510 0.7648 0.080 Uiso 1 1 calc . . .
H36B H 0.1780 -0.0700 0.6733 0.080 Uiso 1 1 calc . . .
C37 C 0.18641(17) 0.0313(4) 0.6946(4) 0.0401(16) Uani 1 1 d . . .
H37A H 0.1797 0.0647 0.7342 0.080 Uiso 1 1 calc . . .
H37B H 0.2100 0.0261 0.6989 0.080 Uiso 1 1 calc . . .
C38 C 0.17978(18) 0.1301(4) 0.6023(4) 0.0379(17) Uani 1 1 d . . .
H38A H 0.2021 0.1428 0.5896 0.080 Uiso 1 1 calc . . .
H38B H 0.1736 0.1535 0.6512 0.080 Uiso 1 1 calc . . .
C39 C 0.15681(17) 0.1503(3) 0.5337(4) 0.0322(16) Uani 1 1 d . . .
C40 C 0.19690(18) 0.0203(4) 0.5482(5) 0.0435(18) Uani 1 1 d . . .
H40A H 0.2068 0.0550 0.5146 0.080 Uiso 1 1 calc . . .
H40B H 0.2145 -0.0055 0.5735 0.080 Uiso 1 1 calc . . .
C41 C 0.1772(2) -0.0272(5) 0.4956(6) 0.060(2) Uani 1 1 d . . .
C42 C 0.11897(17) -0.0964(3) 0.6865(4) 0.0357(16) Uani 1 1 d . . .
H42A H 0.1280 -0.1133 0.6367 0.080 Uiso 1 1 calc . . .
H42B H 0.0958 -0.0893 0.6770 0.080 Uiso 1 1 calc . . .
C43 C 0.12247(16) -0.1531(4) 0.7485(4) 0.0330(16) Uani 1 1 d . . .
C44 C 0.1195(2) 0.0041(4) 0.7749(4) 0.0432(18) Uani 1 1 d . . .
H44A H 0.1330 -0.0069 0.8214 0.080 Uiso 1 1 calc . . .
H44B H 0.0979 -0.0150 0.7839 0.080 Uiso 1 1 calc . . .
C45 C 0.11654(16) 0.0816(3) 0.7683(4) 0.0316(15) 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'
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
O8 Cu1 N7 88.5(2) . . ?
O8 Cu1 N4 179.0(2) . 1_565 ?
N7 Cu1 N4 90.5(2) . 1_565 ?
O8 Cu1 N2 92.3(2) . 4_556 ?
N7 Cu1 N2 179.2(2) . 4_556 ?
N4 Cu1 N2 88.7(2) 1_565 4_556 ?
O8 Cu1 O9 85.62(19) . . ?
N7 Cu1 O9 90.6(3) . . ?
N4 Cu1 O9 94.5(2) 1_565 . ?
N2 Cu1 O9 89.3(2) 4_556 . ?
O5 Cu2 N5 92.2(2) . . ?
O5 Cu2 N1 87.8(2) . . ?
N5 Cu2 N1 178.9(3) . . ?
O5 Cu2 N3 152.6(2) . . ?
N5 Cu2 N3 88.7(2) . . ?
N1 Cu2 N3 91.8(2) . . ?
O5 Cu2 O2 108.5(2) . 6_556 ?
N5 Cu2 O2 93.9(2) . 6_556 ?
N1 Cu2 O2 85.0(2) . 6_556 ?
N3 Cu2 O2 98.8(2) . 6_556 ?
O1 Cu3 N6 92.0(2) . . ?
O1 Cu3 N8 80.9(2) . . ?
N6 Cu3 N8 172.0(2) . . ?
O1 Cu3 N9 163.5(2) . . ?
N6 Cu3 N9 101.1(2) . . ?
N8 Cu3 N9 86.5(2) . . ?
O1 Cu3 O3 94.9(2) . . ?
N6 Cu3 O3 94.9(2) . . ?
N8 Cu3 O3 82.0(2) . . ?
N9 Cu3 O3 93.9(2) . . ?
O1 Cu3 O7 91.85(19) . . ?
N6 Cu3 O7 95.1(2) . . ?
N8 Cu3 O7 88.96(19) . . ?
N9 Cu3 O7 77.21(18) . . ?
O3 Cu3 O7 167.8(2) . . ?
C39 O1 Cu3 113.5(4) . . ?
C39 O2 Cu2 119.4(4) . 6 ?
C41 O3 Cu3 108.4(5) . . ?
C43 O5 Cu2 106.2(4) . . ?
C45 O7 Cu3 113.4(4) . . ?
C45 O8 Cu1 128.5(4) . . ?
C5 N1 C1 117.6(6) . . ?
C5 N1 Cu2 118.3(4) . . ?
C1 N1 Cu2 124.1(5) . . ?
C6 N2 C10 118.0(5) . . ?
C6 N2 Cu1 119.6(4) . 4_546 ?
C10 N2 Cu1 122.3(5) . 4_546 ?
C11 N3 C15 118.1(6) . . ?
C11 N3 Cu2 117.7(5) . . ?
C15 N3 Cu2 124.1(5) . . ?
C20 N4 C16 118.8(6) . . ?
C20 N4 Cu1 121.6(5) . 1_545 ?
C16 N4 Cu1 119.1(5) . 1_545 ?
C21 N5 C25 118.7(6) . . ?
C21 N5 Cu2 117.3(5) . . ?
C25 N5 Cu2 124.0(4) . . ?
C26 N6 C30 115.4(7) . . ?
C26 N6 Cu3 120.1(5) . . ?
C30 N6 Cu3 124.5(6) . . ?
C35 N7 C31 116.5(6) . . ?
C35 N7 Cu1 121.6(6) . . ?
C31 N7 Cu1 121.8(5) . . ?
C38 N8 C37 114.7(5) . . ?
C38 N8 C40 109.0(5) . . ?
C37 N8 C40 112.4(5) . . ?
C38 N8 Cu3 104.7(4) . . ?
C37 N8 Cu3 106.4(4) . . ?
C40 N8 Cu3 109.2(4) . . ?
C42 N9 C44 111.8(5) . . ?
C42 N9 C36 110.0(5) . . ?
C44 N9 C36 111.2(5) . . ?
C42 N9 Cu3 109.6(4) . . ?
C44 N9 Cu3 112.2(4) . . ?
C36 N9 Cu3 101.6(4) . . ?
N1 C1 C2 122.7(7) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 120.3(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 117.5(6) . . ?
C2 C3 C8 122.2(6) . . ?
C4 C3 C8 120.3(6) . . ?
C3 C4 C5 118.3(7) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 123.6(6) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N2 C6 C7 123.2(6) . . ?
N2 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C6 C7 C8 119.2(7) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 117.0(6) . . ?
C9 C8 C3 122.3(6) . . ?
C7 C8 C3 120.5(7) . . ?
C10 C9 C8 119.2(6) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N2 C10 C9 123.3(7) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N3 C11 C12 123.9(8) . . ?
N3 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
C11 C12 C13 118.7(8) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C14 117.2(7) . . ?
C12 C13 C18 120.5(7) . . ?
C14 C13 C18 122.3(7) . . ?
C15 C14 C13 120.4(8) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
N3 C15 C14 121.7(7) . . ?
N3 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
N4 C16 C17 119.9(8) . . ?
N4 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 121.9(8) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 116.6(6) . . ?
C17 C18 C13 122.8(7) . . ?
C19 C18 C13 120.6(7) . . ?
C20 C19 C18 119.4(7) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N4 C20 C19 123.3(7) . . ?
N4 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
N5 C21 C22 121.6(7) . . ?
N5 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 119.8(7) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 118.1(6) . . ?
C22 C23 C33 120.3(7) . 5_557 ?
C24 C23 C33 121.6(7) . 5_557 ?
C25 C24 C23 117.8(8) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
N5 C25 C24 124.0(7) . . ?
N5 C25 H25 118.0 . . ?
C24 C25 H25 118.0 . . ?
N6 C26 C27 123.4(7) . . ?
N6 C26 H26 118.3 . . ?
C27 C26 H26 118.3 . . ?
C26 C27 C28 120.2(8) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 115.4(9) . . ?
C29 C28 C28 121.8(8) . 5_556 ?
C27 C28 C28 122.8(9) . 5_556 ?
C30 C29 C28 120.3(7) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
N6 C30 C29 125.3(7) . . ?
N6 C30 H30 117.4 . . ?
C29 C30 H30 117.4 . . ?
N7 C31 C32 122.6(7) . . ?
N7 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C33 C32 C31 120.8(9) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 116.1(7) . . ?
C32 C33 C23 122.5(8) . 5_557 ?
C34 C33 C23 121.4(7) . 5_557 ?
C35 C34 C33 119.4(8) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
N7 C35 C34 124.7(9) . . ?
N7 C35 H35 117.7 . . ?
C34 C35 H35 117.7 . . ?
C37 C36 N9 110.3(6) . . ?
C37 C36 H36A 109.6 . . ?
N9 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
N9 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
N8 C37 C36 110.0(6) . . ?
N8 C37 H37A 109.7 . . ?
C36 C37 H37A 109.7 . . ?
N8 C37 H37B 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
N8 C38 C39 108.1(6) . . ?
N8 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
N8 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
O2 C39 O1 123.7(6) . . ?
O2 C39 C38 119.4(6) . . ?
O1 C39 C38 116.9(6) . . ?
C41 C40 N8 114.5(6) . . ?
C41 C40 H40A 108.6 . . ?
N8 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
N8 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
O4 C41 O3 124.2(8) . . ?
O4 C41 C40 115.6(7) . . ?
O3 C41 C40 120.1(7) . . ?
N9 C42 C43 119.6(6) . . ?
N9 C42 H42A 107.4 . . ?
C43 C42 H42A 107.4 . . ?
N9 C42 H42B 107.4 . . ?
C43 C42 H42B 107.4 . . ?
H42A C42 H42B 106.9 . . ?
O6 C43 O5 123.0(6) . . ?
O6 C43 C42 118.5(6) . . ?
O5 C43 C42 118.4(6) . . ?
N9 C44 C45 113.9(5) . . ?
N9 C44 H44A 108.8 . . ?
C45 C44 H44A 108.8 . . ?
N9 C44 H44B 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
O7 C45 O8 126.2(6) . . ?
O7 C45 C44 119.8(6) . . ?
O8 C45 C44 114.0(6) . . ?
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 O8 1.985(4) . ?
Cu1 N7 2.034(6) . ?
Cu1 N4 2.039(6) 1_565 ?
Cu1 N2 2.057(5) 4_556 ?
Cu1 O9 2.333(5) . ?
Cu2 O5 1.993(4) . ?
Cu2 N5 2.034(5) . ?
Cu2 N1 2.048(5) . ?
Cu2 N3 2.048(6) . ?
Cu2 O2 2.252(5) 6_556 ?
Cu3 O1 1.995(5) . ?
Cu3 N6 2.003(6) . ?
Cu3 N8 2.030(6) . ?
Cu3 N9 2.147(5) . ?
Cu3 O3 2.218(5) . ?
Cu3 O7 2.319(4) . ?
O1 C39 1.263(9) . ?
O2 C39 1.258(9) . ?
O2 Cu2 2.252(5) 6 ?
O3 C41 1.251(11) . ?
O4 C41 1.241(13) . ?
O5 C43 1.269(9) . ?
O6 C43 1.226(9) . ?
O7 C45 1.252(9) . ?
O8 C45 1.257(8) . ?
N1 C5 1.320(10) . ?
N1 C1 1.329(11) . ?
N2 C6 1.315(10) . ?
N2 C10 1.339(10) . ?
N2 Cu1 2.057(5) 4_546 ?
N3 C11 1.309(11) . ?
N3 C15 1.357(11) . ?
N4 C20 1.342(11) . ?
N4 C16 1.359(11) . ?
N4 Cu1 2.039(6) 1_545 ?
N5 C21 1.315(10) . ?
N5 C25 1.317(11) . ?
N6 C26 1.318(12) . ?
N6 C30 1.325(11) . ?
N7 C35 1.322(12) . ?
N7 C31 1.334(13) . ?
N8 C38 1.471(9) . ?
N8 C37 1.476(10) . ?
N8 C40 1.518(9) . ?
N9 C42 1.472(9) . ?
N9 C44 1.492(9) . ?
N9 C36 1.500(10) . ?
C1 C2 1.374(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(11) . ?
C3 C8 1.496(10) . ?
C4 C5 1.393(11) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.376(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.402(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(11) . ?
C9 C10 1.364(11) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.380(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(13) . ?
C13 C18 1.467(11) . ?
C14 C15 1.363(12) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.395(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.423(12) . ?
C19 C20 1.357(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.423(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.351(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.413(12) . ?
C23 C33 1.470(11) 5_557 ?
C24 C25 1.384(12) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.379(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(13) . ?
C28 C28 1.493(18) 5_556 ?
C29 C30 1.342(14) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.380(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.366(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.400(15) . ?
C33 C23 1.470(11) 5_557 ?
C34 C35 1.358(13) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.497(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.520(12) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C40 C41 1.503(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C42 C43 1.519(10) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C44 C45 1.523(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
