#------------------------------------------------------------------------------
#$Date: 2026-02-24 02:54:40 +0100 (Tue 24 de Feb de 2026) $
#$Revision: 304599 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/42/7064295.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_7064295
loop_
_publ_author_name
'Sang, Wuhan'
'Liu, Miaomiao'
'Xu, Li'
'Yang, Shilong'
'Wang, Yanqin'
'Zhang, Caihua'
'Lu, Wen'
_publ_section_title
;
 Evaluation of anticancer potential of a binuclear copper(ii) complex with
 a 3-(pyridin-3-yl) coumarin ligand: synthesis, crystal structure,
 magnetism, DNA interaction and molecular dynamics simulations
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3482
_journal_page_last               3494
_journal_paper_doi               10.1039/D5NJ04590H
_journal_volume                  50
_journal_year                    2026
_chemical_formula_sum            'C36 H32 Cu2 N2 O13'
_chemical_formula_weight         827.72
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2025-07-05 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2600(17)
_cell_length_b                   31.508(6)
_cell_length_c                   13.655(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     3553.8(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_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  0.1122
_diffrn_reflns_av_sigmaI/netI    0.2412
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5786
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.8838
_exptl_absorpt_correction_T_min  0.7857
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Dark blue'
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3392
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.2282
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.2077
_reflns_number_gt                1410
_reflns_number_total             3392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5nj04590h2.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        3553.8(12)
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7064295
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'
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 0.6556(3) 0.02912(7) 0.15566(18) 0.0391(7) Uani 1 1 d . . .
O1 O 0.6921(19) -0.0018(4) 0.0348(12) 0.054(4) Uani 1 1 d . . .
N1 N 0.5289(19) 0.0821(5) 0.0910(13) 0.036(4) Uani 1 1 d . . .
C1 C 0.769(3) -0.0340(7) 0.0238(18) 0.044 Uani 1 1 d . . .
Cu2 Cu 0.8106(3) -0.03668(7) 0.22774(18) 0.0408(7) Uani 1 1 d . . .
O2 O 0.826(2) -0.0563(4) 0.0909(13) 0.058(5) Uani 1 1 d . . .
N2 N 0.9321(19) -0.0863(5) 0.3033(12) 0.036(4) Uani 1 1 d . . .
C2 C 0.789(3) -0.0500(8) -0.080(2) 0.077 Uani 1 1 d . . .
H2A H 0.7416 -0.0301 -0.1250 0.115 Uiso 1 1 calc R . .
H2B H 0.7370 -0.0770 -0.0869 0.115 Uiso 1 1 calc R . .
H2C H 0.9026 -0.0529 -0.0946 0.115 Uiso 1 1 calc R . .
C3 C 0.482(2) -0.0444(6) 0.2143(16) 0.041 Uani 1 1 d . . .
O3 O 0.4714(16) -0.0073(4) 0.1835(10) 0.046 Uani 1 1 d . . .
O4 O 0.5992(13) -0.0649(3) 0.2392(10) 0.034 Uani 1 1 d . . .
C4 C 0.311(3) -0.0656(7) 0.227(2) 0.071 Uani 1 1 d . . .
H4A H 0.3237 -0.0936 0.2529 0.107 Uiso 1 1 calc R . .
H4B H 0.2586 -0.0672 0.1639 0.107 Uiso 1 1 calc R . .
H4C H 0.2463 -0.0488 0.2703 0.107 Uiso 1 1 calc R . .
O5 O 0.769(2) -0.0056(5) 0.3514(12) 0.065(5) Uani 1 1 d U . .
C5 C 0.698(3) 0.0315(9) 0.360(2) 0.062(7) Uani 1 1 d U . .
O6 O 0.6523(19) 0.0512(5) 0.2901(11) 0.050(4) Uani 1 1 d . . .
C6 C 0.691(4) 0.0496(8) 0.4606(16) 0.084(9) Uani 1 1 d . . .
H6A H 0.6361 0.0764 0.4588 0.125 Uiso 1 1 calc R . .
H6B H 0.7989 0.0535 0.4851 0.125 Uiso 1 1 calc R . .
H6C H 0.6333 0.0304 0.5027 0.125 Uiso 1 1 calc R . .
C7 C 0.994(2) 0.0340(6) 0.1705(17) 0.044 Uani 1 1 d . . .
O7 O 0.9991(17) -0.0008(4) 0.2090(10) 0.054 Uani 1 1 d . . .
O8 O 0.8699(15) 0.0533(4) 0.1424(10) 0.042 Uani 1 1 d . . .
C8 C 1.158(2) 0.0585(6) 0.151(2) 0.053 Uani 1 1 d . . .
H8A H 1.2469 0.0421 0.1756 0.079 Uiso 1 1 calc R . .
H8B H 1.1550 0.0855 0.1834 0.079 Uiso 1 1 calc R . .
H8C H 1.1712 0.0628 0.0818 0.079 Uiso 1 1 calc R . .
C9 C 0.492(2) 0.1156(6) 0.1428(17) 0.037(5) Uani 1 1 d . . .
H9A H 0.5196 0.1155 0.2089 0.045 Uiso 1 1 calc R . .
O9 O 0.252(2) 0.2200(5) 0.3115(10) 0.071(5) Uani 1 1 d . . .
C10 C 0.490(2) 0.0827(6) -0.0063(15) 0.033(5) Uani 1 1 d . . .
H10A H 0.5203 0.0598 -0.0451 0.039 Uiso 1 1 calc R . .
O10 O 0.2768(19) 0.1510(5) 0.3011(12) 0.073 Uani 1 1 d . . .
C11 C 0.408(3) 0.1159(7) -0.0490(17) 0.045(6) Uani 1 1 d . . .
H11A H 0.3790 0.1145 -0.1147 0.054 Uiso 1 1 calc R . .
O11 O 0.961(2) -0.2799(5) 0.3119(12) 0.069(5) Uani 1 1 d . . .
C12 C 0.369(3) 0.1516(7) 0.0068(18) 0.061 Uani 1 1 d . . .
H12A H 0.3141 0.1744 -0.0209 0.074 Uiso 1 1 calc R . .
O12 O 0.900(2) -0.2334(4) 0.4244(14) 0.084(6) Uani 1 1 d . . .
C13 C 0.415(2) 0.1521(6) 0.1055(14) 0.033 Uani 1 1 d . . .
C14 C 0.372(3) 0.1892(6) 0.1692(19) 0.060(7) Uani 1 1 d . . .
C15 C 0.308(3) 0.1831(9) 0.262(2) 0.083 Uani 1 1 d . . .
C16 C 0.297(4) 0.2598(10) 0.280(2) 0.097 Uani 1 1 d . . .
C17 C 0.234(3) 0.2922(9) 0.3370(17) 0.091 Uani 1 1 d . . .
H17A H 0.1666 0.2876 0.3907 0.109 Uiso 1 1 calc R . .
C18 C 0.282(4) 0.3334(11) 0.305(3) 0.115 Uani 1 1 d . . .
H18A H 0.2564 0.3568 0.3432 0.138 Uiso 1 1 calc R . .
C19 C 0.362(4) 0.3395(11) 0.223(3) 0.124 Uani 1 1 d . . .
H19A H 0.3861 0.3674 0.2052 0.149 Uiso 1 1 calc R . .
C20 C 0.413(3) 0.3080(7) 0.162(2) 0.075(8) Uani 1 1 d . . .
H20A H 0.4731 0.3126 0.1056 0.090 Uiso 1 1 calc R . .
C21 C 0.362(4) 0.2652(7) 0.197(2) 0.075(9) Uani 1 1 d . . .
C22 C 0.416(3) 0.2285(7) 0.1366(15) 0.061(7) Uani 1 1 d . . .
H22A H 0.4758 0.2322 0.0797 0.073 Uiso 1 1 calc R . .
C23 C 0.939(3) -0.1260(8) 0.2729(16) 0.054(6) Uani 1 1 d . . .
H23A H 0.8909 -0.1323 0.2130 0.065 Uiso 1 1 calc R . .
C24 C 1.010(2) -0.0805(7) 0.3851(17) 0.042 Uani 1 1 d . . .
H24A H 1.0125 -0.0530 0.4094 0.051 Uiso 1 1 calc R . .
C25 C 1.092(3) -0.1125(7) 0.4415(18) 0.056(7) Uani 1 1 d . . .
H25A H 1.1442 -0.1058 0.4998 0.068 Uiso 1 1 calc R . .
C26 C 1.090(3) -0.1516(6) 0.4073(15) 0.044(6) Uani 1 1 d . . .
H26A H 1.1424 -0.1732 0.4415 0.052 Uiso 1 1 calc R . .
C27 C 1.014(3) -0.1602(5) 0.3246(16) 0.044(6) Uani 1 1 d . . .
C28 C 1.016(2) -0.2022(6) 0.2813(15) 0.042(5) Uani 1 1 d . . .
C29 C 1.056(3) -0.2152(7) 0.1936(15) 0.052(7) Uani 1 1 d . . .
H29A H 1.0868 -0.1940 0.1500 0.062 Uiso 1 1 calc R . .
C30 C 1.059(2) -0.2558(7) 0.1571(19) 0.054(6) Uani 1 1 d . . .
C31 C 1.115(4) -0.2684(10) 0.063(3) 0.108 Uani 1 1 d . . .
H31A H 1.1558 -0.2480 0.0207 0.129 Uiso 1 1 calc R . .
C32 C 1.111(4) -0.3112(12) 0.034(3) 0.133 Uani 1 1 d . . .
H32A H 1.1338 -0.3184 -0.0309 0.159 Uiso 1 1 calc R . .
C33 C 1.074(4) -0.3427(11) 0.101(3) 0.113 Uani 1 1 d . . .
H33A H 1.0809 -0.3709 0.0810 0.135 Uiso 1 1 calc R . .
C34 C 1.027(4) -0.3347(7) 0.1938(18) 0.077(9) Uani 1 1 d . . .
H34A H 1.0011 -0.3563 0.2375 0.092 Uiso 1 1 calc R . .
C35 C 1.020(3) -0.2877(6) 0.2224(19) 0.063(8) Uani 1 1 d . . .
C36 C 0.959(4) -0.2367(7) 0.3449(16) 0.068(8) Uani 1 1 d . . .
OW O 0.984(7) -0.1360(15) 0.008(4) 0.378 Uani 1 1 d D . .
HWA H 0.9355 -0.1168 -0.0243 0.453 Uiso 1 1 d R . .
HWC H 1.0507 -0.1277 0.0563 0.453 Uiso 1 1 d RD . .
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 O1 88.6(6) . . ?
O8 Cu1 O3 165.2(5) . . ?
O1 Cu1 O3 89.5(6) . . ?
O8 Cu1 O6 87.7(6) . . ?
O1 Cu1 O6 167.3(7) . . ?
O3 Cu1 O6 90.9(6) . . ?
O8 Cu1 N1 95.8(5) . . ?
O1 Cu1 N1 96.6(6) . . ?
O3 Cu1 N1 99.0(6) . . ?
O6 Cu1 N1 95.8(6) . . ?
O8 Cu1 Cu2 84.3(4) . . ?
O1 Cu1 Cu2 81.2(4) . . ?
O3 Cu1 Cu2 80.9(4) . . ?
O6 Cu1 Cu2 86.3(5) . . ?
N1 Cu1 Cu2 177.8(5) . . ?
C1 O1 Cu1 127.6(17) . . ?
C9 N1 C10 117.4(18) . . ?
C9 N1 Cu1 121.0(14) . . ?
C10 N1 Cu1 121.5(13) . . ?
O1 C1 O2 126(2) . . ?
O1 C1 C2 117(2) . . ?
O2 C1 C2 117(2) . . ?
O7 Cu2 O4 170.6(5) . . ?
O7 Cu2 O2 90.2(6) . . ?
O4 Cu2 O2 89.6(6) . . ?
O7 Cu2 O5 88.0(6) . . ?
O4 Cu2 O5 90.1(6) . . ?
O2 Cu2 O5 166.7(7) . . ?
O7 Cu2 N2 96.5(6) . . ?
O4 Cu2 N2 92.7(6) . . ?
O2 Cu2 N2 101.4(6) . . ?
O5 Cu2 N2 91.9(7) . . ?
O7 Cu2 Cu1 83.2(4) . . ?
O4 Cu2 Cu1 87.4(4) . . ?
O2 Cu2 Cu1 85.7(5) . . ?
O5 Cu2 Cu1 81.0(5) . . ?
N2 Cu2 Cu1 172.9(5) . . ?
C1 O2 Cu2 119.6(15) . . ?
C24 N2 C23 112.5(18) . . ?
C24 N2 Cu2 123.1(14) . . ?
C23 N2 Cu2 124.4(14) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O4 C3 O3 130.7(18) . . ?
O4 C3 C4 117.4(17) . . ?
O3 C3 C4 111.8(18) . . ?
C3 O3 Cu1 124.4(13) . . ?
C3 O4 Cu2 116.4(12) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.4 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 O5 Cu2 126.7(18) . . ?
O6 C5 O5 122(3) . . ?
O6 C5 C6 122(3) . . ?
O5 C5 C6 117(3) . . ?
C5 O6 Cu1 123.9(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O7 C7 O8 126.7(18) . . ?
O7 C7 C8 119.0(18) . . ?
O8 C7 C8 114.3(17) . . ?
C7 O7 Cu2 123.7(14) . . ?
C7 O8 Cu1 121.9(12) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C13 125(2) . . ?
N1 C9 H9A 117.7 . . ?
C13 C9 H9A 117.7 . . ?
C16 O9 C15 121(2) . . ?
N1 C10 C11 123(2) . . ?
N1 C10 H10A 118.7 . . ?
C11 C10 H10A 118.7 . . ?
C10 C11 C12 120(2) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C35 O11 C36 117.7(17) . . ?
C11 C12 C13 118(2) . . ?
C11 C12 H12A 120.9 . . ?
C13 C12 H12A 120.9 . . ?
C12 C13 C9 117(2) . . ?
C12 C13 C14 120.2(19) . . ?
C9 C13 C14 122.2(18) . . ?
C22 C14 C15 122(2) . . ?
C22 C14 C13 117(2) . . ?
C15 C14 C13 120.8(19) . . ?
O10 C15 C14 128(3) . . ?
O10 C15 O9 115(3) . . ?
C14 C15 O9 117(2) . . ?
C21 C16 O9 121(3) . . ?
C21 C16 C17 124(3) . . ?
O9 C16 C17 113(3) . . ?
C16 C17 C18 113(3) . . ?
C16 C17 H17A 123.5 . . ?
C18 C17 H17A 123.5 . . ?
C19 C18 C17 123(3) . . ?
C19 C18 H18A 118.7 . . ?
C17 C18 H18A 118.7 . . ?
C18 C19 C20 125(4) . . ?
C18 C19 H19A 117.7 . . ?
C20 C19 H19A 117.7 . . ?
C19 C20 C21 112(3) . . ?
C19 C20 H20A 123.8 . . ?
C21 C20 H20A 123.8 . . ?
C16 C21 C20 122(3) . . ?
C16 C21 C22 121(3) . . ?
C20 C21 C22 116(3) . . ?
C14 C22 C21 116(2) . . ?
C14 C22 H22A 121.8 . . ?
C21 C22 H22A 121.8 . . ?
N2 C23 C27 125(2) . . ?
N2 C23 H23A 117.4 . . ?
C27 C23 H23A 117.4 . . ?
N2 C24 C25 126(2) . . ?
N2 C24 H24A 116.8 . . ?
C25 C24 H24A 116.8 . . ?
C26 C25 C24 117(2) . . ?
C26 C25 H25A 121.3 . . ?
C24 C25 H25A 121.3 . . ?
C27 C26 C25 120(2) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C23 118.3(18) . . ?
C26 C27 C28 122.1(19) . . ?
C23 C27 C28 119(2) . . ?
C29 C28 C27 131(2) . . ?
C29 C28 C36 113(2) . . ?
C27 C28 C36 115.6(18) . . ?
C28 C29 C30 129(2) . . ?
C28 C29 H29A 115.6 . . ?
C30 C29 H29A 115.6 . . ?
C35 C30 C29 116(2) . . ?
C35 C30 C31 117(2) . . ?
C29 C30 C31 126(2) . . ?
C32 C31 C30 121(3) . . ?
C32 C31 H31A 119.4 . . ?
C30 C31 H31A 119.4 . . ?
C33 C32 C31 120(3) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 119.9 . . ?
C34 C33 C32 123(3) . . ?
C34 C33 H33A 118.3 . . ?
C32 C33 H33A 118.2 . . ?
C33 C34 C35 116(3) . . ?
C33 C34 H34A 122.3 . . ?
C35 C34 H34A 122.2 . . ?
O11 C35 C30 122.7(19) . . ?
O11 C35 C34 115.1(19) . . ?
C30 C35 C34 122(2) . . ?
O12 C36 O11 112(2) . . ?
O12 C36 C28 127(2) . . ?
O11 C36 C28 120.9(19) . . ?
HWA OW HWC 117.6 . . ?
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 1.936(12) . ?
Cu1 O1 1.939(14) . ?
Cu1 O3 1.945(13) . ?
Cu1 O6 1.964(15) . ?
Cu1 N1 2.159(17) . ?
Cu1 Cu2 2.628(3) . ?
O1 C1 1.21(2) . ?
N1 C9 1.31(2) . ?
N1 C10 1.37(2) . ?
C1 O2 1.25(3) . ?
C1 C2 1.52(3) . ?
Cu2 O7 1.941(14) . ?
Cu2 O4 1.966(11) . ?
Cu2 O2 1.972(18) . ?
Cu2 O5 1.983(15) . ?
Cu2 N2 2.126(16) . ?
N2 C24 1.30(2) . ?
N2 C23 1.32(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O4 1.21(2) . ?
C3 O3 1.24(2) . ?
C3 C4 1.57(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
O5 C5 1.31(3) . ?
C5 O6 1.20(3) . ?
C5 C6 1.48(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 O7 1.22(2) . ?
C7 O8 1.25(2) . ?
C7 C8 1.58(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C13 1.41(2) . ?
C9 H9A 0.9300 . ?
O9 C16 1.37(3) . ?
O9 C15 1.42(3) . ?
C10 C11 1.37(3) . ?
C10 H10A 0.9300 . ?
O10 C15 1.18(3) . ?
C11 C12 1.40(3) . ?
C11 H11A 0.9300 . ?
O11 C35 1.34(3) . ?
O11 C36 1.43(3) . ?
C12 C13 1.40(3) . ?
C12 H12A 0.9300 . ?
O12 C36 1.19(3) . ?
C13 C14 1.50(3) . ?
C14 C22 1.36(3) . ?
C14 C15 1.38(3) . ?
C16 C21 1.27(4) . ?
C16 C17 1.38(3) . ?
C17 C18 1.43(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.31(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.36(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.49(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.49(3) . ?
C22 H22A 0.9300 . ?
C23 C27 1.43(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.44(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.32(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.32(3) . ?
C26 H26A 0.9300 . ?
C27 C28 1.45(2) . ?
C28 C29 1.31(2) . ?
C28 C36 1.47(3) . ?
C29 C30 1.37(3) . ?
C29 H29A 0.9300 . ?
C30 C35 1.38(3) . ?
C30 C31 1.42(4) . ?
C31 C32 1.41(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.39(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.35(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.53(3) . ?
C34 H34A 0.9300 . ?
OW HWA 0.8499 . ?
OW HWC 0.8975 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Cu1 O1 C1 79.5(19) . . . . ?
O3 Cu1 O1 C1 -85.8(19) . . . . ?
O6 Cu1 O1 C1 6(4) . . . . ?
N1 Cu1 O1 C1 175.2(18) . . . . ?
Cu2 Cu1 O1 C1 -4.9(18) . . . . ?
O8 Cu1 N1 C9 -82.6(14) . . . . ?
O1 Cu1 N1 C9 -171.9(14) . . . . ?
O3 Cu1 N1 C9 97.5(14) . . . . ?
O6 Cu1 N1 C9 5.7(15) . . . . ?
Cu2 Cu1 N1 C9 -174(10) . . . . ?
O8 Cu1 N1 C10 94.4(14) . . . . ?
O1 Cu1 N1 C10 5.1(15) . . . . ?
O3 Cu1 N1 C10 -85.4(14) . . . . ?
O6 Cu1 N1 C10 -177.3(14) . . . . ?
Cu2 Cu1 N1 C10 3(12) . . . . ?
Cu1 O1 C1 O2 8(3) . . . . ?
Cu1 O1 C1 C2 -175.4(16) . . . . ?
O8 Cu1 Cu2 O7 2.6(6) . . . . ?
O1 Cu1 Cu2 O7 92.2(6) . . . . ?
O3 Cu1 Cu2 O7 -176.9(7) . . . . ?
O6 Cu1 Cu2 O7 -85.4(6) . . . . ?
N1 Cu1 Cu2 O7 95(11) . . . . ?
O8 Cu1 Cu2 O4 -177.8(7) . . . . ?
O1 Cu1 Cu2 O4 -88.3(6) . . . . ?
O3 Cu1 Cu2 O4 2.6(6) . . . . ?
O6 Cu1 Cu2 O4 94.1(6) . . . . ?
N1 Cu1 Cu2 O4 -86(11) . . . . ?
O8 Cu1 Cu2 O2 -88.1(6) . . . . ?
O1 Cu1 Cu2 O2 1.4(6) . . . . ?
O3 Cu1 Cu2 O2 92.3(6) . . . . ?
O6 Cu1 Cu2 O2 -176.2(7) . . . . ?
N1 Cu1 Cu2 O2 4(11) . . . . ?
O8 Cu1 Cu2 O5 91.7(6) . . . . ?
O1 Cu1 Cu2 O5 -178.8(7) . . . . ?
O3 Cu1 Cu2 O5 -87.9(6) . . . . ?
O6 Cu1 Cu2 O5 3.6(7) . . . . ?
N1 Cu1 Cu2 O5 -176(100) . . . . ?
O8 Cu1 Cu2 N2 91(4) . . . . ?
O1 Cu1 Cu2 N2 -179(100) . . . . ?
O3 Cu1 Cu2 N2 -88(4) . . . . ?
O6 Cu1 Cu2 N2 3(4) . . . . ?
N1 Cu1 Cu2 N2 -177(100) . . . . ?
O1 C1 O2 Cu2 -5(3) . . . . ?
C2 C1 O2 Cu2 178.0(16) . . . . ?
O7 Cu2 O2 C1 -82.1(17) . . . . ?
O4 Cu2 O2 C1 88.5(17) . . . . ?
O5 Cu2 O2 C1 0(4) . . . . ?
N2 Cu2 O2 C1 -178.8(17) . . . . ?
Cu1 Cu2 O2 C1 1.1(17) . . . . ?
O7 Cu2 N2 C24 59.2(16) . . . . ?
O4 Cu2 N2 C24 -119.2(16) . . . . ?
O2 Cu2 N2 C24 150.7(15) . . . . ?
O5 Cu2 N2 C24 -29.0(16) . . . . ?
Cu1 Cu2 N2 C24 -28(5) . . . . ?
O7 Cu2 N2 C23 -120.2(17) . . . . ?
O4 Cu2 N2 C23 61.5(17) . . . . ?
O2 Cu2 N2 C23 -28.6(18) . . . . ?
O5 Cu2 N2 C23 151.7(17) . . . . ?
Cu1 Cu2 N2 C23 152(3) . . . . ?
O4 C3 O3 Cu1 5(3) . . . . ?
C4 C3 O3 Cu1 -178.4(14) . . . . ?
O8 Cu1 O3 C3 -6(3) . . . . ?
O1 Cu1 O3 C3 76.7(17) . . . . ?
O6 Cu1 O3 C3 -90.6(17) . . . . ?
N1 Cu1 O3 C3 173.4(17) . . . . ?
Cu2 Cu1 O3 C3 -4.4(16) . . . . ?
O3 C3 O4 Cu2 -1(3) . . . . ?
C4 C3 O4 Cu2 -177.7(16) . . . . ?
O7 Cu2 O4 C3 1(5) . . . . ?
O2 Cu2 O4 C3 -87.3(15) . . . . ?
O5 Cu2 O4 C3 79.4(16) . . . . ?
N2 Cu2 O4 C3 171.2(16) . . . . ?
Cu1 Cu2 O4 C3 -1.7(15) . . . . ?
O7 Cu2 O5 C5 80.6(19) . . . . ?
O4 Cu2 O5 C5 -90.2(19) . . . . ?
O2 Cu2 O5 C5 -2(4) . . . . ?
N2 Cu2 O5 C5 177.1(19) . . . . ?
Cu1 Cu2 O5 C5 -2.8(18) . . . . ?
Cu2 O5 C5 O6 -1(3) . . . . ?
Cu2 O5 C5 C6 -176.0(16) . . . . ?
O5 C5 O6 Cu1 6(3) . . . . ?
C6 C5 O6 Cu1 -179.2(18) . . . . ?
O8 Cu1 O6 C5 -91(2) . . . . ?
O1 Cu1 O6 C5 -17(4) . . . . ?
O3 Cu1 O6 C5 75(2) . . . . ?
N1 Cu1 O6 C5 173.7(19) . . . . ?
Cu2 Cu1 O6 C5 -6.3(19) . . . . ?
O8 C7 O7 Cu2 4(3) . . . . ?
C8 C7 O7 Cu2 -174.7(14) . . . . ?
O4 Cu2 O7 C7 -7(5) . . . . ?
O2 Cu2 O7 C7 81.3(18) . . . . ?
O5 Cu2 O7 C7 -85.5(18) . . . . ?
N2 Cu2 O7 C7 -177.1(17) . . . . ?
Cu1 Cu2 O7 C7 -4.3(17) . . . . ?
O7 C7 O8 Cu1 0(3) . . . . ?
C8 C7 O8 Cu1 178.5(14) . . . . ?
O1 Cu1 O8 C7 -83.4(17) . . . . ?
O3 Cu1 O8 C7 0(3) . . . . ?
O6 Cu1 O8 C7 84.4(17) . . . . ?
N1 Cu1 O8 C7 -179.9(17) . . . . ?
Cu2 Cu1 O8 C7 -2.1(16) . . . . ?
C10 N1 C9 C13 1(3) . . . . ?
Cu1 N1 C9 C13 177.8(14) . . . . ?
C9 N1 C10 C11 -3(3) . . . . ?
Cu1 N1 C10 C11 179.4(15) . . . . ?
N1 C10 C11 C12 3(3) . . . . ?
C10 C11 C12 C13 0(3) . . . . ?
C11 C12 C13 C9 -2(3) . . . . ?
C11 C12 C13 C14 -178(2) . . . . ?
N1 C9 C13 C12 2(3) . . . . ?
N1 C9 C13 C14 178.3(18) . . . . ?
C12 C13 C14 C22 -53(3) . . . . ?
C9 C13 C14 C22 131(2) . . . . ?
C12 C13 C14 C15 134(3) . . . . ?
C9 C13 C14 C15 -42(3) . . . . ?
C22 C14 C15 O10 -174(3) . . . . ?
C13 C14 C15 O10 -1(5) . . . . ?
C22 C14 C15 O9 15(4) . . . . ?
C13 C14 C15 O9 -172(2) . . . . ?
C16 O9 C15 O10 172(2) . . . . ?
C16 O9 C15 C14 -16(4) . . . . ?
C15 O9 C16 C21 13(4) . . . . ?
C15 O9 C16 C17 -179(2) . . . . ?
C21 C16 C17 C18 -14(5) . . . . ?
O9 C16 C17 C18 179(2) . . . . ?
C16 C17 C18 C19 8(5) . . . . ?
C17 C18 C19 C20 -3(6) . . . . ?
C18 C19 C20 C21 2(5) . . . . ?
O9 C16 C21 C20 -179(2) . . . . ?
C17 C16 C21 C20 15(5) . . . . ?
O9 C16 C21 C22 -9(5) . . . . ?
C17 C16 C21 C22 -175(3) . . . . ?
C19 C20 C21 C16 -8(4) . . . . ?
C19 C20 C21 C22 -179(2) . . . . ?
C15 C14 C22 C21 -11(4) . . . . ?
C13 C14 C22 C21 176(2) . . . . ?
C16 C21 C22 C14 8(4) . . . . ?
C20 C21 C22 C14 179(2) . . . . ?
C24 N2 C23 C27 3(3) . . . . ?
Cu2 N2 C23 C27 -177.2(16) . . . . ?
C23 N2 C24 C25 -2(3) . . . . ?
Cu2 N2 C24 C25 178.6(17) . . . . ?
N2 C24 C25 C26 1(4) . . . . ?
C24 C25 C26 C27 0(3) . . . . ?
C25 C26 C27 C23 2(3) . . . . ?
C25 C26 C27 C28 177(2) . . . . ?
N2 C23 C27 C26 -3(4) . . . . ?
N2 C23 C27 C28 -179(2) . . . . ?
C26 C27 C28 C29 -126(3) . . . . ?
C23 C27 C28 C29 49(4) . . . . ?
C26 C27 C28 C36 56(3) . . . . ?
C23 C27 C28 C36 -129(2) . . . . ?
C27 C28 C29 C30 178(2) . . . . ?
C36 C28 C29 C30 -4(4) . . . . ?
C28 C29 C30 C35 -3(4) . . . . ?
C28 C29 C30 C31 -175(3) . . . . ?
C35 C30 C31 C32 8(4) . . . . ?
C29 C30 C31 C32 -179(3) . . . . ?
C30 C31 C32 C33 -9(5) . . . . ?
C31 C32 C33 C34 5(6) . . . . ?
C32 C33 C34 C35 -1(5) . . . . ?
C36 O11 C35 C30 -9(4) . . . . ?
C36 O11 C35 C34 177(2) . . . . ?
C29 C30 C35 O11 9(4) . . . . ?
C31 C30 C35 O11 -178(2) . . . . ?
C29 C30 C35 C34 -177(2) . . . . ?
C31 C30 C35 C34 -4(4) . . . . ?
C33 C34 C35 O11 174(3) . . . . ?
C33 C34 C35 C30 0(4) . . . . ?
C35 O11 C36 O12 178(2) . . . . ?
C35 O11 C36 C28 2(4) . . . . ?
C29 C28 C36 O12 -172(3) . . . . ?
C27 C28 C36 O12 7(4) . . . . ?
C29 C28 C36 O11 4(3) . . . . ?
C27 C28 C36 O11 -178(2) . . . . ?
