#------------------------------------------------------------------------------
#$Date: 2020-10-14 04:26:31 +0300 (Wed, 14 Oct 2020) $
#$Revision: 258353 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241398.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_7241398
loop_
_publ_author_name
'Maity, Souvik'
'Ghosh, Tanmoy Kumar'
'Gomila, Rosa Maria'
'Frontera, Antonio'
'Ghosh, Ashutosh'
_publ_section_title
;
 Recurrent π(arene)•••π(chelate ring) motifs in
 four trinuclear CuII2MII (M = Cd/Zn) complexes derived from an
 unsymmetrical N2O2 donor ligand: structural and theoretical
 investigations
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01219J
_journal_year                    2020
_chemical_formula_sum            'C40 H39 Cu2 N7 O4 S2 Zn'
_chemical_formula_weight         938.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-02 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.267(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.017(3)
_cell_length_b                   12.935(2)
_cell_length_c                   19.308(3)
_cell_measurement_reflns_used    18609
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.265
_cell_measurement_theta_min      1.271
_cell_volume                     3999.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18609
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.265
_diffrn_reflns_theta_min         1.271
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0434
_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)+(0.0576P)²+0.0110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4221
_reflns_number_total             7211
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01219j2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3999.8(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241398
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.1249(3) -0.0578(3) 0.5240(3) 0.0450(11) Uani 1 1 d . . . . .
C2 C 0.1187(3) -0.1153(4) 0.4607(3) 0.0582(13) Uani 1 1 d . . . . .
H2 H 0.152358 -0.098260 0.437500 0.070 Uiso 1 1 calc R U . . .
C3 C 0.0638(3) -0.1968(4) 0.4315(3) 0.0664(14) Uani 1 1 d . . . . .
H3 H 0.060229 -0.233835 0.388745 0.080 Uiso 1 1 calc R U . . .
C4 C 0.0139(3) -0.2236(4) 0.4662(3) 0.0720(16) Uani 1 1 d . . . . .
H4 H -0.022967 -0.278865 0.446853 0.086 Uiso 1 1 calc R U . . .
C5 C 0.0189(3) -0.1694(4) 0.5278(3) 0.0630(14) Uani 1 1 d . . . . .
H5 H -0.015260 -0.187818 0.550228 0.076 Uiso 1 1 calc R U . . .
C6 C 0.0738(3) -0.0866(3) 0.5589(3) 0.0465(11) Uani 1 1 d . . . . .
C7 C 0.0798(3) -0.0369(4) 0.6281(3) 0.0553(12) Uani 1 1 d . . . . .
H7 H 0.050416 -0.067084 0.651832 0.066 Uiso 1 1 calc R U . . .
C8 C 0.1266(3) 0.0774(4) 0.7342(3) 0.0682(15) Uani 1 1 d . . . . .
H8A H 0.109393 0.021756 0.757329 0.082 Uiso 1 1 calc R U . . .
H8B H 0.090015 0.136032 0.726249 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2159(3) 0.1073(4) 0.7874(3) 0.0749(16) Uani 1 1 d . . . . .
H9A H 0.226089 0.100313 0.840998 0.090 Uiso 1 1 calc R U . . .
H9B H 0.252823 0.059574 0.779308 0.090 Uiso 1 1 calc R U . . .
C10 C 0.2370(3) 0.2148(4) 0.7748(3) 0.0666(14) Uani 1 1 d . . . . .
H10A H 0.212533 0.262796 0.797154 0.080 Uiso 1 1 calc R U . . .
H10B H 0.297125 0.223512 0.802251 0.080 Uiso 1 1 calc R U . . .
C11 C 0.2085(3) 0.3373(4) 0.6742(3) 0.0559(13) Uani 1 1 d . . . . .
C12 C 0.2477(4) 0.4177(4) 0.7379(3) 0.0902(19) Uani 1 1 d . . . . .
H12A H 0.209495 0.434795 0.758066 0.135 Uiso 1 1 calc R U . . .
H12B H 0.260184 0.478700 0.716810 0.135 Uiso 1 1 calc R U . . .
H12C H 0.298297 0.390577 0.779010 0.135 Uiso 1 1 calc R U . . .
C13 C 0.1769(3) 0.3726(4) 0.5939(3) 0.0548(12) Uani 1 1 d . . . . .
C14 C 0.1443(4) 0.4735(4) 0.5741(4) 0.0793(17) Uani 1 1 d . . . . .
H14 H 0.143377 0.515637 0.612714 0.095 Uiso 1 1 calc R U . . .
C15 C 0.1148(4) 0.5108(4) 0.5017(5) 0.095(2) Uani 1 1 d . . . . .
H15 H 0.091602 0.576697 0.490321 0.114 Uiso 1 1 calc R U . . .
C16 C 0.1186(4) 0.4526(5) 0.4443(4) 0.0895(19) Uani 1 1 d . . . . .
H16 H 0.100226 0.479849 0.394553 0.107 Uiso 1 1 calc R U . . .
C17 C 0.1494(3) 0.3538(4) 0.4603(3) 0.0662(14) Uani 1 1 d . . . . .
H17 H 0.152301 0.314718 0.421184 0.079 Uiso 1 1 calc R U . . .
C18 C 0.1766(3) 0.3111(4) 0.5341(3) 0.0494(11) Uani 1 1 d . . . . .
C19 C 0.3877(3) 0.1452(4) 0.6875(3) 0.0580(13) Uani 1 1 d . . . . .
C20 C 0.3996(3) 0.2504(5) 0.6860(3) 0.0690(15) Uani 1 1 d . . . . .
H20 H 0.380854 0.283424 0.638123 0.083 Uiso 1 1 calc R U . . .
C21 C 0.4386(3) 0.3078(5) 0.7533(4) 0.0876(19) Uani 1 1 d . . . . .
H21 H 0.446177 0.378445 0.750228 0.105 Uiso 1 1 calc R U . . .
C22 C 0.4665(4) 0.2611(7) 0.8256(4) 0.108(3) Uani 1 1 d . . . . .
H22 H 0.491887 0.299873 0.871086 0.129 Uiso 1 1 calc R U . . .
C23 C 0.4562(4) 0.1592(7) 0.8285(4) 0.101(2) Uani 1 1 d . . . . .
H23 H 0.475654 0.127568 0.876915 0.121 Uiso 1 1 calc R U . . .
C24 C 0.4169(3) 0.0977(5) 0.7607(3) 0.0722(16) Uani 1 1 d . . . . .
C25 C 0.4032(4) -0.0080(7) 0.7700(3) 0.087(2) Uani 1 1 d . . . . .
H25 H 0.420709 -0.029924 0.821025 0.104 Uiso 1 1 calc R U . . .
C26 C 0.3582(4) -0.1838(6) 0.7399(4) 0.113(3) Uani 1 1 d . . . . .
H26A H 0.405699 -0.226111 0.747092 0.135 Uiso 1 1 calc R U . . .
H26B H 0.355972 -0.181111 0.789065 0.135 Uiso 1 1 calc R U . . .
C27 C 0.2820(5) -0.2308(6) 0.6810(5) 0.133(3) Uani 1 1 d . . . . .
H27A H 0.237843 -0.179448 0.663729 0.160 Uiso 1 1 calc R U . . .
H27B H 0.266181 -0.286555 0.705147 0.160 Uiso 1 1 calc R U . . .
C28 C 0.2866(4) -0.2722(5) 0.6119(4) 0.111(2) Uani 1 1 d . . . . .
H28A H 0.231485 -0.295375 0.574484 0.133 Uiso 1 1 calc R U . . .
H28B H 0.323224 -0.331979 0.627416 0.133 Uiso 1 1 calc R U . . .
C29 C 0.3326(3) -0.2298(4) 0.5181(4) 0.0733(16) Uani 1 1 d . . . . .
C30 C 0.3150(5) -0.3406(5) 0.4901(4) 0.124(3) Uani 1 1 d . . . . .
H30A H 0.351361 -0.385974 0.530978 0.186 Uiso 1 1 calc R U . . .
H30B H 0.324596 -0.348994 0.445471 0.186 Uiso 1 1 calc R U . . .
H30C H 0.257965 -0.357219 0.476211 0.186 Uiso 1 1 calc R U . . .
C31 C 0.3659(3) -0.1623(4) 0.4780(3) 0.0605(13) Uani 1 1 d . . . . .
C32 C 0.4163(4) -0.2037(5) 0.4472(3) 0.0818(18) Uani 1 1 d . . . . .
H32 H 0.428519 -0.273974 0.452983 0.098 Uiso 1 1 calc R U . . .
C33 C 0.4478(4) -0.1446(6) 0.4093(3) 0.089(2) Uani 1 1 d . . . . .
H33 H 0.481716 -0.174077 0.390045 0.106 Uiso 1 1 calc R U . . .
C34 C 0.4297(3) -0.0411(5) 0.3991(3) 0.0813(17) Uani 1 1 d . . . . .
H34 H 0.450507 -0.000649 0.372097 0.098 Uiso 1 1 calc R U . . .
C35 C 0.3806(3) 0.0030(4) 0.4289(3) 0.0627(14) Uani 1 1 d . . . . .
H35 H 0.367757 0.073057 0.421079 0.075 Uiso 1 1 calc R U . . .
C36 C 0.3507(3) -0.0553(4) 0.4700(2) 0.0525(12) Uani 1 1 d . . . . .
C37 C 0.1068(3) 0.1132(3) 0.3251(3) 0.0513(12) Uani 1 1 d . . . . .
C38 C 0.3668(3) 0.3112(4) 0.4908(3) 0.0551(12) Uani 1 1 d . . . . .
C39 C 0.0912(10) 0.6639(7) 0.7353(8) 0.248(8) Uani 1 1 d . . . . .
H39A H 0.041158 0.678870 0.739493 0.371 Uiso 1 1 calc R U . . .
H39B H 0.111955 0.597201 0.757490 0.371 Uiso 1 1 calc R U . . .
H39C H 0.079013 0.664088 0.681458 0.371 Uiso 1 1 calc R U . . .
C40 C 0.1499(8) 0.7373(10) 0.7745(7) 0.151(4) Uani 1 1 d . . . . .
Cu1 Cu 0.17628(3) 0.12881(4) 0.61461(3) 0.04558(17) Uani 1 1 d . . . . .
Cu2 Cu 0.33248(4) -0.05250(5) 0.60653(3) 0.0589(2) Uani 1 1 d . . . . .
N1 N 0.1211(2) 0.0438(3) 0.6595(2) 0.0527(10) Uani 1 1 d . . . . .
N2 N 0.2075(2) 0.2416(3) 0.6917(2) 0.0500(10) Uani 1 1 d . . . . .
N3 N 0.3695(3) -0.0780(4) 0.7170(3) 0.0770(14) Uani 1 1 d . . . . .
N4 N 0.3175(3) -0.1969(3) 0.5734(3) 0.0704(12) Uani 1 1 d . . . . .
N5 N 0.1605(3) 0.1131(3) 0.3874(2) 0.0604(11) Uani 1 1 d . . . . .
N6 N 0.3266(2) 0.2381(3) 0.4804(2) 0.0589(11) Uani 1 1 d . . . . .
N7 N 0.1906(6) 0.8098(9) 0.7993(7) 0.195(5) Uani 1 1 d . . . . .
O1 O 0.18035(18) 0.0174(2) 0.55179(16) 0.0521(8) Uani 1 1 d . . . . .
O2 O 0.20216(17) 0.2135(2) 0.54743(15) 0.0472(7) Uani 1 1 d . . . . .
O3 O 0.3498(2) 0.0924(3) 0.62261(17) 0.0626(9) Uani 1 1 d . . . . .
O4 O 0.30554(18) -0.0131(2) 0.50186(16) 0.0536(8) Uani 1 1 d . . . . .
S1 S 0.03337(9) 0.11427(13) 0.23689(8) 0.0858(5) Uani 1 1 d . . . . .
S2 S 0.42307(10) 0.41373(11) 0.50544(10) 0.0892(5) Uani 1 1 d . . . . .
Zn1 Zn 0.25723(3) 0.12924(4) 0.49484(3) 0.04867(17) 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'
Zn Zn 0.2839 1.4301 '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 C1 C2 119.5(4) . . ?
O1 C1 C6 122.5(4) . . ?
C2 C1 C6 117.9(4) . . ?
C3 C2 C1 121.5(5) . . ?
C2 C3 C4 119.7(5) . . ?
C5 C4 C3 120.1(5) . . ?
C4 C5 C6 121.7(5) . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C7 118.6(4) . . ?
C1 C6 C7 122.3(4) . . ?
N1 C7 C6 126.2(4) . . ?
N1 C8 C9 108.4(4) . . ?
C10 C9 C8 113.5(4) . . ?
N2 C10 C9 113.8(4) . . ?
N2 C11 C13 122.4(4) . . ?
N2 C11 C12 120.3(5) . . ?
C13 C11 C12 117.2(5) . . ?
C18 C13 C14 117.3(5) . . ?
C18 C13 C11 123.4(4) . . ?
C14 C13 C11 119.3(5) . . ?
C15 C14 C13 122.3(6) . . ?
C14 C15 C16 120.3(6) . . ?
C15 C16 C17 119.7(6) . . ?
C16 C17 C18 121.1(5) . . ?
O2 C18 C17 120.3(4) . . ?
O2 C18 C13 120.7(4) . . ?
C17 C18 C13 119.0(4) . . ?
O3 C19 C20 120.7(5) . . ?
O3 C19 C24 121.7(5) . . ?
C20 C19 C24 117.6(5) . . ?
C21 C20 C19 121.9(6) . . ?
C20 C21 C22 120.5(7) . . ?
C23 C22 C21 118.6(7) . . ?
C22 C23 C24 122.5(7) . . ?
C19 C24 C23 118.9(6) . . ?
C19 C24 C25 123.0(6) . . ?
C23 C24 C25 117.9(6) . . ?
N3 C25 C24 128.5(6) . . ?
C27 C26 N3 111.2(5) . . ?
C26 C27 C28 115.7(6) . . ?
C27 C28 N4 113.9(6) . . ?
N4 C29 C31 122.3(5) . . ?
N4 C29 C30 121.3(6) . . ?
C31 C29 C30 116.4(6) . . ?
C32 C31 C36 117.5(5) . . ?
C32 C31 C29 120.0(5) . . ?
C36 C31 C29 122.5(5) . . ?
C33 C32 C31 122.0(6) . . ?
C32 C33 C34 120.0(5) . . ?
C33 C34 C35 120.0(6) . . ?
C36 C35 C34 120.7(5) . . ?
O4 C36 C35 121.6(4) . . ?
O4 C36 C31 118.7(5) . . ?
C35 C36 C31 119.7(4) . . ?
N5 C37 S1 178.4(5) . . ?
N6 C38 S2 179.9(5) . . ?
N7 C40 C39 169.3(16) . . ?
O1 Cu1 O2 84.80(12) . . ?
O1 Cu1 N1 91.88(15) . . ?
O2 Cu1 N1 164.90(15) . . ?
O1 Cu1 N2 163.35(13) . . ?
O2 Cu1 N2 90.79(14) . . ?
N1 Cu1 N2 96.32(16) . . ?
O3 Cu2 O4 81.59(13) . . ?
O3 Cu2 N3 92.29(19) . . ?
O4 Cu2 N3 172.86(19) . . ?
O3 Cu2 N4 169.69(17) . . ?
O4 Cu2 N4 88.78(16) . . ?
N3 Cu2 N4 97.1(2) . . ?
O3 Cu2 Zn1 48.98(9) . . ?
O4 Cu2 Zn1 40.18(9) . . ?
N3 Cu2 Zn1 136.15(16) . . ?
N4 Cu2 Zn1 123.70(13) . . ?
C7 N1 C8 118.5(4) . . ?
C7 N1 Cu1 124.4(3) . . ?
C8 N1 Cu1 117.1(3) . . ?
C11 N2 C10 117.9(4) . . ?
C11 N2 Cu1 123.2(3) . . ?
C10 N2 Cu1 118.7(3) . . ?
C25 N3 C26 119.3(6) . . ?
C25 N3 Cu2 123.4(4) . . ?
C26 N3 Cu2 117.3(5) . . ?
C29 N4 C28 118.0(5) . . ?
C29 N4 Cu2 122.4(4) . . ?
C28 N4 Cu2 119.6(4) . . ?
C37 N5 Zn1 173.8(4) . . ?
C38 N6 Zn1 160.6(4) . . ?
C1 O1 Cu1 125.0(3) . . ?
C18 O2 Cu1 120.4(3) . . ?
C18 O2 Zn1 128.2(3) . . ?
Cu1 O2 Zn1 110.98(14) . . ?
C19 O3 Cu2 130.1(3) . . ?
C19 O3 Zn1 136.0(3) . . ?
Cu2 O3 Zn1 92.56(13) . . ?
C36 O4 Cu2 117.5(3) . . ?
C36 O4 Zn1 132.5(3) . . ?
Cu2 O4 Zn1 101.92(13) . . ?
N6 Zn1 O4 112.16(14) . . ?
N6 Zn1 N5 103.35(16) . . ?
O4 Zn1 N5 96.76(14) . . ?
N6 Zn1 O2 99.95(13) . . ?
O4 Zn1 O2 138.75(11) . . ?
N5 Zn1 O2 100.38(14) . . ?
N6 Zn1 O3 95.94(14) . . ?
O4 Zn1 O3 70.17(12) . . ?
N5 Zn1 O3 159.84(14) . . ?
O2 Zn1 O3 81.72(11) . . ?
N6 Zn1 Cu2 122.72(11) . . ?
O4 Zn1 Cu2 37.90(8) . . ?
N5 Zn1 Cu2 122.77(11) . . ?
O2 Zn1 Cu2 102.74(8) . . ?
O3 Zn1 Cu2 38.45(8) . . ?
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
C1 O1 1.319(5) . ?
C1 C2 1.392(6) . ?
C1 C6 1.417(6) . ?
C2 C3 1.377(6) . ?
C3 C4 1.389(7) . ?
C4 C5 1.349(6) . ?
C5 C6 1.394(6) . ?
C6 C7 1.441(6) . ?
C7 N1 1.265(5) . ?
C8 N1 1.465(5) . ?
C8 C9 1.510(7) . ?
C9 C10 1.491(7) . ?
C10 N2 1.482(5) . ?
C11 N2 1.284(6) . ?
C11 C13 1.458(7) . ?
C11 C12 1.516(6) . ?
C13 C18 1.400(6) . ?
C13 C14 1.411(7) . ?
C14 C15 1.337(7) . ?
C15 C16 1.367(7) . ?
C16 C17 1.371(7) . ?
C17 C18 1.392(6) . ?
C18 O2 1.327(5) . ?
C19 O3 1.311(5) . ?
C19 C20 1.380(7) . ?
C19 C24 1.402(7) . ?
C20 C21 1.378(6) . ?
C21 C22 1.387(8) . ?
C22 C23 1.335(9) . ?
C23 C24 1.414(8) . ?
C24 C25 1.416(8) . ?
C25 N3 1.291(7) . ?
C26 C27 1.455(9) . ?
C26 N3 1.481(7) . ?
C27 C28 1.476(9) . ?
C28 N4 1.479(7) . ?
C29 N4 1.288(6) . ?
C29 C31 1.466(7) . ?
C29 C30 1.514(7) . ?
C31 C32 1.401(7) . ?
C31 C36 1.405(6) . ?
C32 C33 1.349(8) . ?
C33 C34 1.370(7) . ?
C34 C35 1.381(6) . ?
C35 C36 1.373(6) . ?
C36 O4 1.340(5) . ?
C37 N5 1.147(5) . ?
C37 S1 1.609(5) . ?
C38 N6 1.150(5) . ?
C38 S2 1.615(6) . ?
C39 C40 1.363(14) . ?
C40 N7 1.152(13) . ?
Cu1 O1 1.907(3) . ?
Cu1 O2 1.912(3) . ?
Cu1 N1 1.933(4) . ?
Cu1 N2 1.973(4) . ?
Cu2 O3 1.902(3) . ?
Cu2 O4 1.918(3) . ?
Cu2 N3 1.949(4) . ?
Cu2 N4 1.953(5) . ?
Cu2 Zn1 3.0556(8) . ?
N5 Zn1 2.018(4) . ?
N6 Zn1 1.986(4) . ?
O2 Zn1 2.032(3) . ?
O3 Zn1 2.308(3) . ?
O4 Zn1 2.015(3) . ?
