#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:43:36 +0100 (Sat 06 de Jan de 2024) $
#$Revision: 288835 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/28/7062815.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_7062815
loop_
_publ_author_name
'Malakar, Kakoli'
'Selvakumaran, Balasubramaniam'
'Murali, Mariappan'
'Arul Prakash, Pitchan'
'Sangeetha, Somasundaram'
'Sohtun, Winaki P.'
'Jaabir, Mohamed Sultan Mohamed'
'Velusamy, Marappan'
_publ_section_title
;
 Copper(ii) complexes of the CuN4S core: selective cytotoxicity to
 cancerous cells, ROS generation and induction of apoptosis
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20070
_journal_page_last               20087
_journal_paper_doi               10.1039/D2NJ06170H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C20 H16 Cl Cu N5 O4 S2'
_chemical_formula_weight         553.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-19 deposited with the CCDC.	2023-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                92.653(5)
_cell_angle_beta                 98.148(5)
_cell_angle_gamma                98.080(5)
_cell_formula_units_Z            4
_cell_length_a                   7.8582(16)
_cell_length_b                   11.705(2)
_cell_length_c                   25.438(5)
_cell_measurement_reflns_used    47550
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.621
_cell_volume                     2287.9(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47550
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.621
_exptl_absorpt_coefficient_mu    1.292
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       needle
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.028
_refine_diff_density_max         1.605
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0628
_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)+(0.0820P)²+8.3871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6187
_reflns_number_total             7998
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj06170h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7062815--7062821.cif.'
_cod_original_cell_volume        2288.0(8)
_cod_database_code               7062815
_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, -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_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
Cu1 Cu 0.28613(9) 0.24745(6) 0.62846(2) 0.0393(2) Uani 1 1 d . . . . .
Cu2 Cu 0.75475(9) 0.79125(6) 0.85703(3) 0.0433(2) Uani 1 1 d . . . . .
S1 S 0.01383(19) 0.18522(14) 0.64873(6) 0.0481(4) Uani 1 1 d . . . . .
Cl1 Cl 0.2680(2) 0.56923(13) 0.59168(7) 0.0549(4) Uani 1 1 d . . . . .
S3 S 1.0346(2) 0.85872(15) 0.84531(6) 0.0524(4) Uani 1 1 d . . . . .
S4 S 1.1663(2) 0.88571(16) 0.74483(6) 0.0579(4) Uani 1 1 d . . . . .
S2 S -0.0821(2) 0.16539(17) 0.75447(6) 0.0608(5) Uani 1 1 d . . . . .
Cl2 Cl 0.7692(2) 0.45561(15) 0.87893(9) 0.0719(5) Uani 1 1 d . . . . .
N4 N 0.4132(6) 0.0868(4) 0.63186(16) 0.0375(10) Uani 1 1 d . . . . .
N3 N 0.2330(5) 0.1850(4) 0.55190(16) 0.0357(10) Uani 1 1 d . . . . .
N8 N 0.6403(6) 0.9560(4) 0.86065(17) 0.0402(10) Uani 1 1 d . . . . .
N7 N 0.7259(6) 0.7491(4) 0.78075(18) 0.0429(11) Uani 1 1 d . . . . .
N9 N 0.7887(6) 0.8309(4) 0.93641(17) 0.0406(10) Uani 1 1 d . . . . .
N2 N 0.3391(6) 0.2951(4) 0.70394(17) 0.0393(10) Uani 1 1 d . . . . .
N10 N 0.8493(6) 0.7833(4) 0.74857(17) 0.0435(11) Uani 1 1 d . . . . .
N1 N 0.5227(6) 0.3497(4) 0.62974(19) 0.0439(11) Uani 1 1 d . . . . .
N5 N 0.2280(6) 0.2633(4) 0.74071(18) 0.0460(11) Uani 1 1 d . . . . .
N6 N 0.5155(6) 0.6894(4) 0.8469(2) 0.0486(12) Uani 1 1 d . . . . .
O1 O 0.1908(7) 0.4531(4) 0.5927(3) 0.0907(18) Uani 1 1 d . . . . .
C13 C 0.2740(6) 0.0775(4) 0.54175(19) 0.0326(11) Uani 1 1 d . . . . .
C14 C 0.3702(6) 0.0254(4) 0.58437(19) 0.0328(11) Uani 1 1 d . . . . .
C12 C 0.2296(7) 0.0185(5) 0.49169(19) 0.0358(12) Uani 1 1 d . . . . .
C15 C 0.4175(7) -0.0834(5) 0.5752(2) 0.0382(12) Uani 1 1 d . . . . .
C34 C 0.6632(7) 1.0001(5) 0.9118(2) 0.0371(12) Uani 1 1 d . . . . .
C35 C 0.6099(7) 1.1038(5) 0.9267(2) 0.0455(13) Uani 1 1 d . . . . .
C5 C 0.5949(7) 0.3866(5) 0.6799(2) 0.0469(14) Uani 1 1 d . . . . .
C33 C 0.7423(7) 0.9333(5) 0.9518(2) 0.0384(12) Uani 1 1 d . . . . .
C11 C 0.1419(7) 0.0745(5) 0.4507(2) 0.0438(13) Uani 1 1 d . . . . .
H11 H 0.110232 0.037944 0.416794 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4879(8) 0.3534(5) 0.7206(2) 0.0497(14) Uani 1 1 d . . . . .
H6 H 0.525990 0.373638 0.756538 0.060 Uiso 1 1 calc R U . . .
C18 C 0.5191(8) -0.1271(5) 0.6171(2) 0.0462(14) Uani 1 1 d . . . . .
H18 H 0.552963 -0.199482 0.612741 0.055 Uiso 1 1 calc R U . . .
C32 C 0.7675(7) 0.9748(5) 1.0055(2) 0.0431(13) Uani 1 1 d . . . . .
C25 C 0.4606(8) 0.6541(5) 0.7955(3) 0.0501(15) Uani 1 1 d . . . . .
C20 C 0.5108(8) 0.0429(5) 0.6699(2) 0.0465(14) Uani 1 1 d . . . . .
H20 H 0.543045 0.085545 0.702418 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1492(8) 0.2353(5) 0.5123(2) 0.0462(14) Uani 1 1 d . . . . .
H9 H 0.120009 0.308278 0.518961 0.055 Uiso 1 1 calc R U . . .
C27 C 0.9926(7) 0.8343(5) 0.7773(2) 0.0417(13) Uani 1 1 d . . . . .
C19 C 0.5681(8) -0.0629(5) 0.6643(2) 0.0513(15) Uani 1 1 d . . . . .
H19 H 0.638642 -0.089669 0.692111 0.062 Uiso 1 1 calc R U . . .
C7 C 0.0782(7) 0.2121(5) 0.7166(2) 0.0396(12) Uani 1 1 d . . . . .
C17 C 0.2777(7) -0.0931(5) 0.4842(2) 0.0425(13) Uani 1 1 d . . . . .
H17 H 0.246976 -0.132871 0.450927 0.051 Uiso 1 1 calc R U . . .
O5 O 0.8436(8) 0.5700(5) 0.8816(3) 0.117(3) Uani 1 1 d . . . . .
C38 C 0.5272(8) 1.1624(5) 0.8857(3) 0.0530(15) Uani 1 1 d . . . . .
H38 H 0.488469 1.231859 0.893532 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5819(8) 0.6900(5) 0.7594(2) 0.0491(14) Uani 1 1 d . . . . .
H26 H 0.556327 0.671174 0.722928 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3662(7) -0.1426(5) 0.5238(2) 0.0444(13) Uani 1 1 d . . . . .
H16 H 0.394412 -0.216098 0.517721 0.053 Uiso 1 1 calc R U . . .
C39 C 0.5044(9) 1.1172(6) 0.8349(3) 0.0597(17) Uani 1 1 d . . . . .
H39 H 0.450808 1.155715 0.807578 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8425(8) 0.9069(6) 1.0434(2) 0.0526(15) Uani 1 1 d . . . . .
H31 H 0.861959 0.931964 1.079258 0.063 Uiso 1 1 calc R U . . .
C1 C 0.6099(8) 0.3807(6) 0.5902(3) 0.0549(16) Uani 1 1 d . . . . .
H1 H 0.559941 0.356091 0.555423 0.066 Uiso 1 1 calc R U . . .
C40 C 0.5610(8) 1.0137(6) 0.8238(2) 0.0523(15) Uani 1 1 d . . . . .
H40 H 0.542268 0.983196 0.788689 0.063 Uiso 1 1 calc R U . . .
C36 C 0.7159(8) 1.0839(6) 1.0185(2) 0.0536(16) Uani 1 1 d . . . . .
H36 H 0.735405 1.113016 1.053871 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1036(8) 0.1818(5) 0.4609(2) 0.0486(14) Uani 1 1 d . . . . .
H10 H 0.047183 0.219850 0.433890 0.058 Uiso 1 1 calc R U . . .
C37 C 0.6407(8) 1.1449(6) 0.9814(3) 0.0543(16) Uani 1 1 d . . . . .
H37 H 0.607904 1.215152 0.991191 0.065 Uiso 1 1 calc R U . . .
C29 C 0.8600(9) 0.7695(6) 0.9736(2) 0.0554(16) Uani 1 1 d . . . . .
H29 H 0.893611 0.699836 0.963173 0.067 Uiso 1 1 calc R U . . .
C8 C 0.0255(10) 0.1928(7) 0.8215(2) 0.0665(19) Uani 1 1 d . . . . .
H8A H -0.054760 0.169261 0.845485 0.100 Uiso 1 1 calc R U . . .
H8B H 0.121447 0.150040 0.826815 0.100 Uiso 1 1 calc R U . . .
H8C H 0.067596 0.273993 0.828246 0.100 Uiso 1 1 calc R U . . .
C21 C 0.4125(9) 0.6577(6) 0.8821(3) 0.0666(19) Uani 1 1 d . . . . .
H21 H 0.449440 0.682221 0.917705 0.080 Uiso 1 1 calc R U . . .
O2 O 0.3949(11) 0.5836(7) 0.5594(4) 0.151(4) Uani 1 1 d . . . . .
C24 C 0.3015(9) 0.5869(6) 0.7789(3) 0.0678(19) Uani 1 1 d . . . . .
H24 H 0.265135 0.564225 0.743061 0.081 Uiso 1 1 calc R U . . .
C2 C 0.7705(9) 0.4473(7) 0.5987(3) 0.070(2) Uani 1 1 d . . . . .
H2 H 0.828363 0.467645 0.570316 0.085 Uiso 1 1 calc R U . . .
C30 C 0.8869(9) 0.8041(6) 1.0277(2) 0.0582(17) Uani 1 1 d . . . . .
H30 H 0.934682 0.757439 1.052651 0.070 Uiso 1 1 calc R U . . .
C28 C 1.0790(10) 0.8527(7) 0.6757(3) 0.075(2) Uani 1 1 d . . . . .
H28A H 1.166138 0.878034 0.654202 0.113 Uiso 1 1 calc R U . . .
H28B H 1.043917 0.770718 0.669287 0.113 Uiso 1 1 calc R U . . .
H28C H 0.980163 0.891655 0.666807 0.113 Uiso 1 1 calc R U . . .
C4 C 0.7565(9) 0.4541(6) 0.6912(3) 0.0665(19) Uani 1 1 d . . . . .
H4 H 0.804502 0.478988 0.726091 0.080 Uiso 1 1 calc R U . . .
O8 O 0.8720(12) 0.3879(7) 0.9072(4) 0.150(3) Uani 1 1 d . . . . .
C3 C 0.8440(9) 0.4834(7) 0.6498(3) 0.075(2) Uani 1 1 d . . . . .
H3 H 0.953578 0.527798 0.656462 0.090 Uiso 1 1 calc R U . . .
C23 C 0.1972(10) 0.5538(8) 0.8167(4) 0.087(3) Uani 1 1 d . . . . .
H23 H 0.090180 0.507352 0.806915 0.104 Uiso 1 1 calc R U . . .
O3 O 0.3540(16) 0.5996(7) 0.6425(4) 0.190(5) Uani 1 1 d . . . . .
C22 C 0.2545(10) 0.5908(8) 0.8684(4) 0.087(3) Uani 1 1 d . . . . .
H22 H 0.185951 0.570337 0.894465 0.104 Uiso 1 1 calc R U . . .
O6 O 0.6018(13) 0.4414(7) 0.8851(7) 0.256(8) Uani 1 1 d . . . . .
O7 O 0.7653(18) 0.4105(10) 0.8269(4) 0.222(6) Uani 1 1 d . . . . .
O4 O 0.1477(9) 0.6426(6) 0.5800(4) 0.132(3) 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'
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'
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'
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
N2 Cu1 N3 175.38(18) . . ?
N2 Cu1 N1 80.32(19) . . ?
N3 Cu1 N1 101.53(18) . . ?
N2 Cu1 N4 97.19(17) . . ?
N3 Cu1 N4 78.59(16) . . ?
N1 Cu1 N4 91.22(17) . . ?
N2 Cu1 S1 83.50(14) . . ?
N3 Cu1 S1 95.58(13) . . ?
N1 Cu1 S1 159.52(14) . . ?
N4 Cu1 S1 103.24(12) . . ?
N7 Cu2 N9 178.27(19) . . ?
N7 Cu2 N6 79.8(2) . . ?
N9 Cu2 N6 100.3(2) . . ?
N7 Cu2 N8 103.15(18) . . ?
N9 Cu2 N8 78.58(17) . . ?
N6 Cu2 N8 93.14(18) . . ?
N7 Cu2 S3 83.24(15) . . ?
N9 Cu2 S3 96.27(14) . . ?
N6 Cu2 S3 159.77(15) . . ?
N8 Cu2 S3 101.45(13) . . ?
C7 S1 Cu1 93.8(2) . . ?
O4 Cl1 O2 111.3(5) . . ?
O4 Cl1 O3 108.4(6) . . ?
O2 Cl1 O3 105.1(7) . . ?
O4 Cl1 O1 112.7(4) . . ?
O2 Cl1 O1 113.5(4) . . ?
O3 Cl1 O1 105.2(5) . . ?
C27 S3 Cu2 94.0(2) . . ?
C27 S4 C28 103.1(3) . . ?
C7 S2 C8 103.9(3) . . ?
O6 Cl2 O8 116.6(7) . . ?
O6 Cl2 O5 113.3(5) . . ?
O8 Cl2 O5 113.0(5) . . ?
O6 Cl2 O7 103.4(9) . . ?
O8 Cl2 O7 101.5(7) . . ?
O5 Cl2 O7 107.3(7) . . ?
C20 N4 C14 117.6(5) . . ?
C20 N4 Cu1 133.2(4) . . ?
C14 N4 Cu1 109.1(3) . . ?
C9 N3 C13 118.4(5) . . ?
C9 N3 Cu1 125.4(4) . . ?
C13 N3 Cu1 115.9(3) . . ?
C40 N8 C34 117.9(5) . . ?
C40 N8 Cu2 132.6(4) . . ?
C34 N8 Cu2 109.5(3) . . ?
C26 N7 N10 118.6(5) . . ?
C26 N7 Cu2 117.5(4) . . ?
N10 N7 Cu2 123.9(3) . . ?
C29 N9 C33 118.1(5) . . ?
C29 N9 Cu2 125.9(4) . . ?
C33 N9 Cu2 115.9(3) . . ?
C6 N2 N5 118.9(5) . . ?
C6 N2 Cu1 117.3(4) . . ?
N5 N2 Cu1 123.7(3) . . ?
C27 N10 N7 110.3(4) . . ?
C1 N1 C5 118.5(5) . . ?
C1 N1 Cu1 130.5(4) . . ?
C5 N1 Cu1 111.0(4) . . ?
C7 N5 N2 110.6(4) . . ?
C21 N6 C25 118.2(6) . . ?
C21 N6 Cu2 130.1(5) . . ?
C25 N6 Cu2 111.7(4) . . ?
N3 C13 C12 122.3(5) . . ?
N3 C13 C14 118.1(4) . . ?
C12 C13 C14 119.5(5) . . ?
N4 C14 C15 122.8(5) . . ?
N4 C14 C13 117.4(4) . . ?
C15 C14 C13 119.8(5) . . ?
C13 C12 C11 117.6(5) . . ?
C13 C12 C17 119.0(5) . . ?
C11 C12 C17 123.3(5) . . ?
C14 C15 C18 117.4(5) . . ?
C14 C15 C16 119.2(5) . . ?
C18 C15 C16 123.4(5) . . ?
N8 C34 C35 123.0(5) . . ?
N8 C34 C33 117.2(5) . . ?
C35 C34 C33 119.8(5) . . ?
C34 C35 C38 116.8(5) . . ?
C34 C35 C37 119.5(5) . . ?
C38 C35 C37 123.7(6) . . ?
N1 C5 C4 121.8(6) . . ?
N1 C5 C6 115.0(5) . . ?
C4 C5 C6 123.1(6) . . ?
N9 C33 C32 122.1(5) . . ?
N9 C33 C34 118.6(5) . . ?
C32 C33 C34 119.4(5) . . ?
C10 C11 C12 119.7(5) . . ?
N2 C6 C5 116.0(5) . . ?
C19 C18 C15 119.7(5) . . ?
C31 C32 C33 117.8(5) . . ?
C31 C32 C36 123.5(5) . . ?
C33 C32 C36 118.7(5) . . ?
N6 C25 C24 122.0(6) . . ?
N6 C25 C26 115.0(5) . . ?
C24 C25 C26 122.9(6) . . ?
N4 C20 C19 123.8(5) . . ?
N3 C9 C10 122.2(5) . . ?
N10 C27 S3 127.7(5) . . ?
N10 C27 S4 118.2(4) . . ?
S3 C27 S4 114.1(3) . . ?
C18 C19 C20 118.6(5) . . ?
N5 C7 S1 127.3(4) . . ?
N5 C7 S2 118.8(4) . . ?
S1 C7 S2 113.9(3) . . ?
C16 C17 C12 121.8(5) . . ?
C39 C38 C35 119.6(6) . . ?
N7 C26 C25 115.8(6) . . ?
C17 C16 C15 120.7(5) . . ?
C38 C39 C40 119.8(6) . . ?
C30 C31 C32 119.7(6) . . ?
N1 C1 C2 122.5(7) . . ?
N8 C40 C39 122.9(6) . . ?
C37 C36 C32 121.7(6) . . ?
C11 C10 C9 119.7(5) . . ?
C36 C37 C35 120.9(6) . . ?
N9 C29 C30 123.1(6) . . ?
N6 C21 C22 122.8(8) . . ?
C25 C24 C23 118.6(8) . . ?
C3 C2 C1 118.8(7) . . ?
C31 C30 C29 119.1(6) . . ?
C3 C4 C5 118.4(7) . . ?
C2 C3 C4 120.0(7) . . ?
C22 C23 C24 118.6(7) . . ?
C23 C22 C21 119.9(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
Cu1 N2 1.944(4) . ?
Cu1 N3 2.013(4) . ?
Cu1 N1 2.060(5) . ?
Cu1 N4 2.250(4) . ?
Cu1 S1 2.2988(17) . ?
Cu2 N7 1.954(5) . ?
Cu2 N9 2.022(4) . ?
Cu2 N6 2.056(5) . ?
Cu2 N8 2.243(5) . ?
Cu2 S3 2.2953(18) . ?
S1 C7 1.729(5) . ?
Cl1 O4 1.375(6) . ?
Cl1 O2 1.376(6) . ?
Cl1 O3 1.377(8) . ?
Cl1 O1 1.411(5) . ?
S3 C27 1.716(5) . ?
S4 C27 1.745(6) . ?
S4 C28 1.797(7) . ?
S2 C7 1.737(6) . ?
S2 C8 1.786(7) . ?
Cl2 O6 1.336(8) . ?
Cl2 O8 1.366(7) . ?
Cl2 O5 1.379(6) . ?
Cl2 O7 1.398(10) . ?
N4 C20 1.316(7) . ?
N4 C14 1.351(6) . ?
N3 C9 1.331(7) . ?
N3 C13 1.364(6) . ?
N8 C40 1.317(7) . ?
N8 C34 1.356(7) . ?
N7 C26 1.275(7) . ?
N7 N10 1.384(7) . ?
N9 C29 1.324(7) . ?
N9 C33 1.358(7) . ?
N2 C6 1.273(7) . ?
N2 N5 1.396(6) . ?
N10 C27 1.303(7) . ?
N1 C1 1.331(8) . ?
N1 C5 1.347(7) . ?
N5 C7 1.298(7) . ?
N6 C21 1.323(8) . ?
N6 C25 1.344(8) . ?
C13 C12 1.395(7) . ?
C13 C14 1.441(7) . ?
C14 C15 1.395(7) . ?
C12 C11 1.406(8) . ?
C12 C17 1.421(8) . ?
C15 C18 1.399(8) . ?
C15 C16 1.428(8) . ?
C34 C35 1.391(8) . ?
C34 C33 1.437(7) . ?
C35 C38 1.407(8) . ?
C35 C37 1.427(8) . ?
C5 C4 1.383(9) . ?
C5 C6 1.455(9) . ?
C33 C32 1.405(7) . ?
C11 C10 1.355(8) . ?
C18 C19 1.363(8) . ?
C32 C31 1.396(8) . ?
C32 C36 1.433(9) . ?
C25 C24 1.380(9) . ?
C25 C26 1.449(9) . ?
C20 C19 1.385(8) . ?
C9 C10 1.398(8) . ?
C17 C16 1.344(8) . ?
C38 C39 1.351(9) . ?
C39 C40 1.379(9) . ?
C31 C30 1.357(9) . ?
C1 C2 1.370(10) . ?
C36 C37 1.332(9) . ?
C29 C30 1.394(9) . ?
C21 C22 1.362(11) . ?
C24 C23 1.384(11) . ?
C2 C3 1.367(11) . ?
C4 C3 1.368(11) . ?
C23 C22 1.359(12) . ?
