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#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/29/7052966.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_7052966
loop_
_publ_author_name
'Li, Xin'
'Li, Xue-Jie'
'Li, Yan-Tuan'
'Wu, Zhi-Yong'
'Yan, Cui-Wei'
_publ_section_title
;
 Syntheses and structures of tetracopper(ii) complexes with an
 N-benzoate-N′-[3-(2-hydroxylethylammino)propyl]oxamide ligand:
 reactivity towards DNA, cytotoxic and antimicrobial activities
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2472
_journal_paper_doi               10.1039/c2nj40682a
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C22 H26 Cl Cu2 N5 O10 S2'
_chemical_formula_weight         747.13
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.236(3)
_cell_angle_beta                 101.213(3)
_cell_angle_gamma                117.145(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8016(15)
_cell_length_b                   11.8840(14)
_cell_length_c                   12.652(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1442.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7415
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.9487
_exptl_absorpt_correction_T_min  0.7407
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0647P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                2890
_reflns_number_total             5287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40682a.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052966
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 0.22054(9) -0.18839(8) 0.10307(7) 0.0462(3) Uani 1 1 d . . .
Cu2 Cu 0.19582(8) 0.24136(8) 0.25302(7) 0.0383(3) Uani 1 1 d . . .
S1 S 0.5995(2) 0.68843(19) 0.38852(18) 0.0576(6) Uani 1 1 d . . .
S2 S 0.1034(2) 0.4031(2) 0.56107(19) 0.0680(6) Uani 1 1 d . . .
O1 O 0.0942(5) 0.3028(5) 0.1666(4) 0.0474(12) Uani 1 1 d . . .
O2 O 0.0106(4) 0.3489(4) 0.0233(4) 0.0476(12) Uani 1 1 d . . .
O3 O 0.2105(5) -0.0534(4) 0.0448(4) 0.0454(12) Uani 1 1 d . . .
O4 O 0.2148(4) 0.1103(4) 0.3150(3) 0.0406(11) Uani 1 1 d . . .
O5 O 0.2820(5) -0.2531(5) -0.0197(4) 0.0573(14) Uani 1 1 d . . .
H5A H 0.2499 -0.2638 -0.0915 0.086 Uiso 1 1 d R . .
N1 N 0.2031(5) 0.1405(5) 0.1126(4) 0.0341(12) Uani 1 1 d . . .
N2 N 0.2111(5) -0.0882(5) 0.2410(4) 0.0408(14) Uani 1 1 d . . .
N3 N 0.2268(7) -0.3316(6) 0.1530(5) 0.0578(18) Uani 1 1 d . . .
H3 H 0.1423 -0.4070 0.1157 0.069 Uiso 1 1 calc R . .
N4 N 0.3908(5) 0.4527(5) 0.3255(4) 0.0387(13) Uani 1 1 d . . .
N5 N 0.1812(5) 0.3326(5) 0.3986(4) 0.0381(13) Uani 1 1 d . . .
C1 C 0.0758(7) 0.3001(6) 0.0631(6) 0.0392(16) Uani 1 1 d . . .
C2 C 0.1354(6) 0.2453(6) -0.0127(5) 0.0355(15) Uani 1 1 d . . .
C3 C 0.1984(6) 0.1724(6) 0.0107(5) 0.0346(15) Uani 1 1 d . . .
C4 C 0.2611(7) 0.1380(7) -0.0638(6) 0.0470(18) Uani 1 1 d . . .
H4 H 0.3075 0.0954 -0.0455 0.056 Uiso 1 1 calc R . .
C5 C 0.2548(7) 0.1664(7) -0.1637(6) 0.0485(18) Uani 1 1 d . . .
H5 H 0.2972 0.1437 -0.2120 0.058 Uiso 1 1 calc R . .
C6 C 0.1856(7) 0.2287(7) -0.1920(6) 0.0518(19) Uani 1 1 d . . .
H6 H 0.1777 0.2442 -0.2611 0.062 Uiso 1 1 calc R . .
C7 C 0.1284(7) 0.2676(6) -0.1181(6) 0.0429(17) Uani 1 1 d . . .
H7 H 0.0831 0.3104 -0.1381 0.051 Uiso 1 1 calc R . .
C8 C 0.2093(6) 0.0356(6) 0.1199(5) 0.0324(15) Uani 1 1 d . . .
C9 C 0.2138(6) 0.0209(7) 0.2373(5) 0.0363(16) Uani 1 1 d . . .
C10 C 0.2123(8) -0.1176(7) 0.3475(6) 0.0505(19) Uani 1 1 d . . .
H10A H 0.1461 -0.1050 0.3750 0.061 Uiso 1 1 calc R . .
H10B H 0.3010 -0.0536 0.4065 0.061 Uiso 1 1 calc R . .
C11 C 0.1809(11) -0.2578(10) 0.3308(8) 0.088(3) Uani 1 1 d . . .
H11A H 0.1939 -0.2654 0.4063 0.106 Uiso 1 1 calc R . .
H11B H 0.0851 -0.3189 0.2858 0.106 Uiso 1 1 calc R . .
C12 C 0.2534(10) -0.3089(9) 0.2763(8) 0.081(3) Uani 1 1 d . . .
H12A H 0.2317 -0.3941 0.2862 0.097 Uiso 1 1 calc R . .
H12B H 0.3499 -0.2454 0.3173 0.097 Uiso 1 1 calc R . .
C13 C 0.3142(9) -0.3623(8) 0.1060(8) 0.073(3) Uani 1 1 d . . .
H13A H 0.2989 -0.4490 0.1083 0.088 Uiso 1 1 calc R . .
H13B H 0.4080 -0.2933 0.1525 0.088 Uiso 1 1 calc R . .
C14 C 0.2891(10) -0.3681(9) -0.0163(8) 0.081(3) Uani 1 1 d . . .
H14A H 0.3622 -0.3669 -0.0413 0.098 Uiso 1 1 calc R . .
H14B H 0.2046 -0.4508 -0.0673 0.098 Uiso 1 1 calc R . .
C15 C 0.4960(7) 0.5197(7) 0.2971(6) 0.0476(18) Uani 1 1 d . . .
C16 C 0.4969(7) 0.6663(7) 0.4664(6) 0.0481(19) Uani 1 1 d . . .
H16 H 0.5111 0.7335 0.5314 0.058 Uiso 1 1 calc R . .
C17 C 0.3880(7) 0.5340(7) 0.4204(6) 0.0410(17) Uani 1 1 d . . .
C18 C 0.2728(7) 0.4699(7) 0.4585(6) 0.0425(17) Uani 1 1 d . . .
C19 C 0.2429(8) 0.5221(7) 0.5463(6) 0.057(2) Uani 1 1 d . . .
H19 H 0.2929 0.6133 0.5938 0.068 Uiso 1 1 calc R . .
C20 C 0.0876(7) 0.2826(7) 0.4457(6) 0.0491(19) Uani 1 1 d . . .
C21 C 0.5277(8) 0.4600(8) 0.1994(7) 0.065(2) Uani 1 1 d . . .
H21A H 0.5020 0.3686 0.1918 0.098 Uiso 1 1 calc R . .
H21B H 0.6233 0.5130 0.2138 0.098 Uiso 1 1 calc R . .
H21C H 0.4785 0.4598 0.1293 0.098 Uiso 1 1 calc R . .
C22 C -0.0206(8) 0.1349(8) 0.4030(7) 0.073(3) Uani 1 1 d . . .
H22A H -0.0566 0.0997 0.3200 0.109 Uiso 1 1 calc R . .
H22B H -0.0921 0.1248 0.4329 0.109 Uiso 1 1 calc R . .
H22C H 0.0176 0.0857 0.4287 0.109 Uiso 1 1 calc R . .
O6 O 0.1113(6) -0.3407(6) -0.2294(5) 0.092(2) Uani 1 1 d . . .
H6A H 0.1389 -0.2963 -0.2759 0.139 Uiso 1 1 d R . .
H6B H 0.0381 -0.3363 -0.2180 0.139 Uiso 1 1 d R . .
Cl1 Cl 0.5893(3) 0.0847(3) 0.2969(2) 0.0895(8) Uani 1 1 d D . .
O7A O 0.7243(7) 0.1535(11) 0.3178(12) 0.168(10) Uani 0.691(14) 1 d PD A 1
O8A O 0.5167(10) -0.0415(7) 0.2120(8) 0.120(5) Uani 0.691(14) 1 d PD A 1
O9A O 0.5326(9) 0.1620(8) 0.2575(9) 0.105(5) Uani 0.691(14) 1 d PD A 1
O10A O 0.5589(11) 0.0797(13) 0.3997(7) 0.154(7) Uani 0.691(14) 1 d PD A 1
O7B O 0.7289(11) 0.1899(17) 0.351(2) 0.077(10) Uani 0.309(14) 1 d PD A 2
O8B O 0.511(2) 0.123(2) 0.341(2) 0.157(14) Uiso 0.309(14) 1 d PD A 2
O9B O 0.581(2) -0.0283(17) 0.325(2) 0.131(12) Uiso 0.309(14) 1 d PD A 2
O10B O 0.555(3) 0.049(3) 0.1786(9) 0.22(2) Uiso 0.309(14) 1 d PD A 2
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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_3
N2 Cu1 O3 84.4(2) .
N2 Cu1 N3 98.5(2) .
O3 Cu1 N3 176.8(2) .
N2 Cu1 O5 164.7(2) .
O3 Cu1 O5 93.54(19) .
N3 Cu1 O5 84.0(2) .
N2 Cu1 O2 106.03(19) 2
O3 Cu1 O2 87.87(17) 2
N3 Cu1 O2 90.1(2) 2
O5 Cu1 O2 88.96(18) 2
N1 Cu2 O1 91.78(19) .
N1 Cu2 O4 85.17(19) .
O1 Cu2 O4 154.36(19) .
N1 Cu2 N5 176.0(2) .
O1 Cu2 N5 90.12(19) .
O4 Cu2 N5 91.60(19) .
N1 Cu2 N4 105.9(2) .
O1 Cu2 N4 91.81(19) .
O4 Cu2 N4 113.53(18) .
N5 Cu2 N4 77.5(2) .
C16 S1 C15 90.8(4) .
C19 S2 C20 89.8(4) .
C1 O1 Cu2 129.4(4) .
C1 O2 Cu1 116.3(4) 2
C8 O3 Cu1 111.9(4) .
C9 O4 Cu2 110.3(4) .
C14 O5 Cu1 112.4(5) .
C14 O5 H5A 108.6 .
Cu1 O5 H5A 123.6 .
C8 N1 C3 122.4(5) .
C8 N1 Cu2 112.4(4) .
C3 N1 Cu2 125.1(4) .
C9 N2 C10 119.4(5) .
C9 N2 Cu1 113.3(4) .
C10 N2 Cu1 127.1(4) .
C13 N3 C12 115.1(7) .
C13 N3 Cu1 107.3(5) .
C12 N3 Cu1 116.6(5) .
C13 N3 H3 105.6 .
C12 N3 H3 105.6 .
Cu1 N3 H3 105.6 .
C15 N4 C17 111.9(6) .
C15 N4 Cu2 138.4(5) .
C17 N4 Cu2 109.4(4) .
C20 N5 C18 111.8(6) .
C20 N5 Cu2 129.1(5) .
C18 N5 Cu2 118.9(5) .
O2 C1 O1 120.3(6) .
O2 C1 C2 117.8(6) .
O1 C1 C2 121.8(5) .
C7 C2 C3 116.5(6) .
C7 C2 C1 117.2(6) .
C3 C2 C1 126.3(6) .
C4 C3 C2 119.9(6) .
C4 C3 N1 120.6(5) .
C2 C3 N1 119.5(6) .
C5 C4 C3 120.8(6) .
C5 C4 H4 119.6 .
C3 C4 H4 119.6 .
C4 C5 C6 120.0(7) .
C4 C5 H5 120.0 .
C6 C5 H5 120.0 .
C7 C6 C5 119.8(6) .
C7 C6 H6 120.1 .
C5 C6 H6 120.1 .
C6 C7 C2 122.7(6) .
C6 C7 H7 118.6 .
C2 C7 H7 118.6 .
O3 C8 N1 129.3(6) .
O3 C8 C9 117.0(5) .
N1 C8 C9 113.6(5) .
O4 C9 N2 128.7(6) .
O4 C9 C8 118.2(5) .
N2 C9 C8 113.1(5) .
N2 C10 C11 112.6(6) .
N2 C10 H10A 109.1 .
C11 C10 H10A 109.1 .
N2 C10 H10B 109.1 .
C11 C10 H10B 109.1 .
H10A C10 H10B 107.8 .
C12 C11 C10 120.4(8) .
C12 C11 H11A 107.2 .
C10 C11 H11A 107.2 .
C12 C11 H11B 107.2 .
C10 C11 H11B 107.2 .
H11A C11 H11B 106.9 .
C11 C12 N3 116.6(7) .
C11 C12 H12A 108.2 .
N3 C12 H12A 108.2 .
C11 C12 H12B 108.2 .
N3 C12 H12B 108.2 .
H12A C12 H12B 107.3 .
N3 C13 C14 110.9(7) .
N3 C13 H13A 109.5 .
C14 C13 H13A 109.5 .
N3 C13 H13B 109.5 .
C14 C13 H13B 109.5 .
H13A C13 H13B 108.1 .
O5 C14 C13 107.4(6) .
O5 C14 H14A 110.2 .
C13 C14 H14A 110.2 .
O5 C14 H14B 110.2 .
C13 C14 H14B 110.2 .
H14A C14 H14B 108.5 .
N4 C15 C21 124.7(6) .
N4 C15 S1 112.8(5) .
C21 C15 S1 122.5(6) .
C17 C16 S1 110.3(5) .
C17 C16 H16 124.8 .
S1 C16 H16 124.8 .
N4 C17 C16 114.1(7) .
N4 C17 C18 116.5(6) .
C16 C17 C18 129.4(6) .
C19 C18 N5 113.1(7) .
C19 C18 C17 130.1(7) .
N5 C18 C17 116.8(6) .
C18 C19 S2 112.2(6) .
C18 C19 H19 123.9 .
S2 C19 H19 123.9 .
N5 C20 C22 123.6(6) .
N5 C20 S2 113.0(5) .
C22 C20 S2 123.4(6) .
C15 C21 H21A 109.5 .
C15 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
C15 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
C20 C22 H22A 109.5 .
C20 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C20 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
H6A O6 H6B 108.2 .
O7A Cl1 O8B 130.7(12) .
O7A Cl1 O8A 115.6(6) .
O8B Cl1 O8A 113.6(11) .
O7A Cl1 O10B 94.2(13) .
O8B Cl1 O10B 113.7(7) .
O8A Cl1 O10B 50.8(10) .
O7A Cl1 O10A 112.2(6) .
O8B Cl1 O10A 50.9(11) .
O8A Cl1 O10A 111.0(5) .
O10B Cl1 O10A 153.5(12) .
O7A Cl1 O7B 20.5(12) .
O8B Cl1 O7B 110.5(7) .
O8A Cl1 O7B 136.0(11) .
O10B Cl1 O7B 108.8(7) .
O10A Cl1 O7B 97.5(12) .
O7A Cl1 O9B 97.1(11) .
O8B Cl1 O9B 110.0(7) .
O8A Cl1 O9B 60.9(9) .
O10B Cl1 O9B 108.5(7) .
O10A Cl1 O9B 66.4(10) .
O7B Cl1 O9B 104.9(6) .
O7A Cl1 O9A 108.6(5) .
O8B Cl1 O9A 52.8(11) .
O8A Cl1 O9A 105.4(4) .
O10B Cl1 O9A 69.7(11) .
O10A Cl1 O9A 103.1(5) .
O7B Cl1 O9A 99.7(9) .
O9B Cl1 O9A 154.2(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.929(5) .
Cu1 O3 1.953(4) .
Cu1 N3 1.973(5) .
Cu1 O5 1.982(5) .
Cu1 O2 2.407(4) 2
Cu2 N1 1.944(5) .
Cu2 O1 1.954(4) .
Cu2 O4 1.974(4) .
Cu2 N5 1.995(5) .
Cu2 N4 2.301(5) .
S1 C16 1.673(7) .
S1 C15 1.733(7) .
S2 C19 1.692(8) .
S2 C20 1.706(7) .
O1 C1 1.276(7) .
O2 C1 1.253(7) .
O2 Cu1 2.407(4) 2
O3 C8 1.257(7) .
O4 C9 1.265(7) .
O5 C14 1.416(8) .
O5 H5A 0.8690 .
N1 C8 1.304(7) .
N1 C3 1.423(7) .
N2 C9 1.295(7) .
N2 C10 1.467(8) .
N3 C13 1.426(9) .
N3 C12 1.465(10) .
N3 H3 0.9100 .
N4 C15 1.306(8) .
N4 C17 1.375(8) .
N5 C20 1.321(8) .
N5 C18 1.382(8) .
C1 C2 1.494(9) .
C2 C7 1.412(8) .
C2 C3 1.418(8) .
C3 C4 1.405(9) .
C4 C5 1.378(9) .
C4 H4 0.9300 .
C5 C6 1.379(9) .
C5 H5 0.9300 .
C6 C7 1.369(9) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.528(8) .
C10 C11 1.484(10) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.445(11) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.497(11) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C21 1.480(10) .
C16 C17 1.382(9) .
C16 H16 0.9300 .
C17 C18 1.462(10) .
C18 C19 1.335(9) .
C19 H19 0.9300 .
C20 C22 1.503(10) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
O6 H6A 0.8893 .
O6 H6B 0.9251 .
Cl1 O7A 1.351(7) .
Cl1 O8B 1.356(10) .
Cl1 O8A 1.367(6) .
Cl1 O10B 1.380(10) .
Cl1 O10A 1.422(7) .
Cl1 O7B 1.427(9) .
Cl1 O9B 1.433(10) .
Cl1 O9A 1.476(6) .
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
N1 Cu2 O1 C1 -14.7(6) .
O4 Cu2 O1 C1 -97.2(7) .
N5 Cu2 O1 C1 168.9(6) .
N4 Cu2 O1 C1 91.4(6) .
N2 Cu1 O3 C8 3.1(4) .
N3 Cu1 O3 C8 160(4) .
O5 Cu1 O3 C8 -161.7(4) .
O2 Cu1 O3 C8 109.5(4) 2
N1 Cu2 O4 C9 -4.2(4) .
O1 Cu2 O4 C9 79.8(6) .
N5 Cu2 O4 C9 173.5(4) .
N4 Cu2 O4 C9 -109.5(4) .
N2 Cu1 O5 C14 104.6(9) .
O3 Cu1 O5 C14 -173.7(5) .
N3 Cu1 O5 C14 4.3(5) .
O2 Cu1 O5 C14 -85.9(5) 2
O1 Cu2 N1 C8 -151.3(4) .
O4 Cu2 N1 C8 3.2(4) .
N5 Cu2 N1 C8 -33(3) .
N4 Cu2 N1 C8 116.3(4) .
O1 Cu2 N1 C3 27.0(5) .
O4 Cu2 N1 C3 -178.5(5) .
N5 Cu2 N1 C3 145(3) .
N4 Cu2 N1 C3 -65.3(5) .
O3 Cu1 N2 C9 -5.2(5) .
N3 Cu1 N2 C9 176.1(5) .
O5 Cu1 N2 C9 77.7(9) .
O2 Cu1 N2 C9 -91.3(5) 2
O3 Cu1 N2 C10 -180.0(6) .
N3 Cu1 N2 C10 1.3(6) .
O5 Cu1 N2 C10 -97.1(9) .
O2 Cu1 N2 C10 93.9(5) 2
N2 Cu1 N3 C13 -144.0(5) .
O3 Cu1 N3 C13 59(5) .
O5 Cu1 N3 C13 20.9(5) .
O2 Cu1 N3 C13 109.8(5) 2
N2 Cu1 N3 C12 -13.2(6) .
O3 Cu1 N3 C12 -170(4) .
O5 Cu1 N3 C12 151.7(6) .
O2 Cu1 N3 C12 -119.4(6) 2
N1 Cu2 N4 C15 2.6(7) .
O1 Cu2 N4 C15 -89.8(7) .
O4 Cu2 N4 C15 94.2(7) .
N5 Cu2 N4 C15 -179.5(7) .
N1 Cu2 N4 C17 175.3(4) .
O1 Cu2 N4 C17 82.9(4) .
O4 Cu2 N4 C17 -93.1(4) .
N5 Cu2 N4 C17 -6.8(4) .
N1 Cu2 N5 C20 -27(3) .
O1 Cu2 N5 C20 91.7(6) .
O4 Cu2 N5 C20 -62.7(6) .
N4 Cu2 N5 C20 -176.5(6) .
N1 Cu2 N5 C18 159(3) .
O1 Cu2 N5 C18 -83.0(4) .
O4 Cu2 N5 C18 122.6(4) .
N4 Cu2 N5 C18 8.8(4) .
Cu1 O2 C1 O1 -101.8(6) 2
Cu1 O2 C1 C2 80.8(6) 2
Cu2 O1 C1 O2 -177.5(4) .
Cu2 O1 C1 C2 -0.3(9) .
O2 C1 C2 C7 7.7(9) .
O1 C1 C2 C7 -169.6(6) .
O2 C1 C2 C3 -172.2(6) .
O1 C1 C2 C3 10.5(10) .
C7 C2 C3 C4 6.0(9) .
C1 C2 C3 C4 -174.1(6) .
C7 C2 C3 N1 -177.0(5) .
C1 C2 C3 N1 2.9(9) .
C8 N1 C3 C4 -30.0(9) .
Cu2 N1 C3 C4 151.8(5) .
C8 N1 C3 C2 153.0(6) .
Cu2 N1 C3 C2 -25.2(8) .
C2 C3 C4 C5 -4.2(10) .
N1 C3 C4 C5 178.8(6) .
C3 C4 C5 C6 -0.4(10) .
C4 C5 C6 C7 2.9(11) .
C5 C6 C7 C2 -0.8(11) .
C3 C2 C7 C6 -3.6(10) .
C1 C2 C7 C6 176.5(6) .
Cu1 O3 C8 N1 -179.8(5) .
Cu1 O3 C8 C9 -0.8(7) .
C3 N1 C8 O3 -1.1(10) .
Cu2 N1 C8 O3 177.3(5) .
C3 N1 C8 C9 179.9(5) .
Cu2 N1 C8 C9 -1.8(6) .
Cu2 O4 C9 N2 -172.9(6) .
Cu2 O4 C9 C8 4.4(7) .
C10 N2 C9 O4 -1.6(10) .
Cu1 N2 C9 O4 -176.8(5) .
C10 N2 C9 C8 -178.9(5) .
Cu1 N2 C9 C8 5.8(7) .
O3 C8 C9 O4 179.0(6) .
N1 C8 C9 O4 -1.9(8) .
O3 C8 C9 N2 -3.4(8) .
N1 C8 C9 N2 175.8(5) .
C9 N2 C10 C11 168.4(7) .
Cu1 N2 C10 C11 -17.1(9) .
N2 C10 C11 C12 50.9(11) .
C10 C11 C12 N3 -68.6(12) .
C13 N3 C12 C11 171.0(8) .
Cu1 N3 C12 C11 43.9(10) .
C12 N3 C13 C14 -173.6(7) .
Cu1 N3 C13 C14 -42.0(8) .
Cu1 O5 C14 C13 -27.2(8) .
N3 C13 C14 O5 46.1(9) .
C17 N4 C15 C21 179.5(6) .
Cu2 N4 C15 C21 -7.9(11) .
C17 N4 C15 S1 0.7(7) .
Cu2 N4 C15 S1 173.3(3) .
C16 S1 C15 N4 0.0(5) .
C16 S1 C15 C21 -178.8(6) .
C15 S1 C16 C17 -0.8(5) .
C15 N4 C17 C16 -1.4(8) .
Cu2 N4 C17 C16 -176.1(4) .
C15 N4 C17 C18 178.9(5) .
Cu2 N4 C17 C18 4.1(6) .
S1 C16 C17 N4 1.4(7) .
S1 C16 C17 C18 -178.9(5) .
C20 N5 C18 C19 -3.0(8) .
Cu2 N5 C18 C19 172.5(5) .
C20 N5 C18 C17 174.8(6) .
Cu2 N5 C18 C17 -9.6(7) .
N4 C17 C18 C19 -179.9(6) .
C16 C17 C18 C19 0.4(12) .
N4 C17 C18 N5 2.7(8) .
C16 C17 C18 N5 -177.0(6) .
N5 C18 C19 S2 1.8(8) .
C17 C18 C19 S2 -175.7(5) .
C20 S2 C19 C18 -0.1(6) .
C18 N5 C20 C22 -176.5(6) .
Cu2 N5 C20 C22 8.5(10) .
C18 N5 C20 S2 2.9(7) .
Cu2 N5 C20 S2 -172.1(3) .
C19 S2 C20 N5 -1.6(5) .
C19 S2 C20 C22 177.8(7) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139176186
