#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:52:37 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301865 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/79/7227929.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_7227929
loop_
_publ_author_name
'Zou, Bi-Qun'
'Lu, Xing'
'Qin, Qi-Pin'
'Bai, Yu-Xia'
'Zhang, Ye'
'Wang, Meng'
'Liu, Yan-Cheng'
'Chen, Zhen-Feng'
'Liang, Hong'
_publ_section_title
;
 Three novel transition metal complexes of
 6-methyl-2-oxo-quinoline-3-carbaldehyde thiosemicarbazone: synthesis,
 crystal structure, cytotoxicity, and mechanism of action
;
_journal_issue                   29
_journal_name_full               'RSC Adv.'
_journal_page_first              17923
_journal_paper_doi               10.1039/C7RA00826K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C12 H14 Cu N5 O5 S, N O3, H2 O'
_chemical_formula_sum            'C12 H16 Cu N6 O9 S'
_chemical_formula_weight         483.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2016-06-13
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2016-12-30 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                110.051(2)
_cell_angle_beta                 95.7270(10)
_cell_angle_gamma                90.1480(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5965(8)
_cell_length_b                   10.0815(9)
_cell_length_c                   12.1404(14)
_cell_measurement_reflns_used    1133
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.736
_cell_measurement_theta_min      3.136
_cell_volume                     982.69(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5102
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.83
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_correction_T_min  0.8123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.379
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.705
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.705
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_gt           0.1694
_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)+(0.1980P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4316
_refine_ls_wR_factor_ref         0.4537
_reflns_number_gt                2258
_reflns_number_total             3365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ra00826k2.cif
_cod_data_source_block           110617a
_cod_database_code               7227929
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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 0.4704(2) 0.68329(19) 1.34685(18) 0.0372(8) Uani 1 1 d . . .
N1 N 0.4792(18) 0.8853(15) 1.3657(13) 0.056(4) Uani 0.536(13) 1 d P A 1
N2 N 0.341(4) 0.941(3) 1.400(3) 0.060(8) Uani 0.536(13) 1 d P A 1
H2 H 0.3212 1.0181 1.3866 0.072 Uiso 0.536(13) 1 calc PR A 1
N3 N 0.116(4) 0.971(4) 1.495(3) 0.061(8) Uani 0.536(13) 1 d P A 1
H3A H 0.1045 1.0550 1.4935 0.073 Uiso 0.536(13) 1 calc PR A 1
H3B H 0.0505 0.9347 1.5267 0.073 Uiso 0.536(13) 1 calc PR A 1
N4 N 0.890(3) 0.726(3) 1.220(3) 0.050(7) Uani 0.536(13) 1 d P A 1
H4 H 0.9185 0.6409 1.2088 0.061 Uiso 0.536(13) 1 calc PR A 1
N5 N 0.422(6) 0.651(5) 1.068(5) 0.061(12) Uani 0.536(13) 1 d P A 1
N6 N 0.235(4) 0.297(3) 1.436(3) 0.054(8) Uani 0.536(13) 1 d P A 1
N1' N 0.4789(19) 0.4927(16) 1.3619(14) 0.064(4) Uani 0.464(13) 1 d P A 2
N2' N 0.339(4) 0.462(4) 1.394(3) 0.053(9) Uani 0.464(13) 1 d P A 2
H2' H 0.3206 0.3742 1.3837 0.063 Uiso 0.464(13) 1 calc PR A 2
N3' N 0.113(4) 0.523(4) 1.493(3) 0.057(9) Uani 0.464(13) 1 d P A 2
H3'1 H 0.1046 0.4432 1.5035 0.068 Uiso 0.464(13) 1 calc PR A 2
H3'2 H 0.0457 0.5865 1.5186 0.068 Uiso 0.464(13) 1 calc PR A 2
N4' N 0.881(4) 0.538(4) 1.204(3) 0.049(8) Uani 0.464(13) 1 d P A 2
H4' H 0.9088 0.6138 1.1931 0.059 Uiso 0.464(13) 1 calc PR A 2
N5' N 0.366(8) 0.626(8) 1.100(8) 0.077(18) Uani 0.464(13) 1 d P A 2
N6' N 0.225(5) 1.126(4) 1.409(3) 0.057(9) Uani 0.464(13) 1 d P A 2
O1 O 0.6711(16) 0.6596(15) 1.2863(12) 0.061(3) Uani 1 1 d . A .
O2 O 0.4789(19) 0.4927(16) 1.3619(14) 0.064(4) Uani 0.536(13) 1 d P A 1
H2D H 0.4011 0.4561 1.3769 0.077 Uiso 0.536(13) 1 d PR A 1
H2E H 0.5321 0.4311 1.3166 0.077 Uiso 0.536(13) 1 d PR A 1
O3 O 0.377(5) 0.690(6) 1.168(5) 0.069(10) Uani 0.536(13) 1 d P A 1
O4 O 0.480(4) 0.735(3) 1.030(3) 0.078(9) Uani 0.536(13) 1 d P A 1
O5 O 0.408(6) 0.525(5) 1.009(4) 0.080(11) Uani 0.536(13) 1 d P . 1
O6 O 0.360(6) 0.238(4) 1.429(5) 0.053(10) Uani 0.536(13) 1 d P A 1
O7 O 0.121(9) 0.245(6) 1.461(6) 0.059(14) Uani 0.536(13) 1 d P A 1
O8 O 0.226(3) 0.409(3) 1.418(3) 0.069(8) Uani 0.536(13) 1 d P A 1
O9 O 0.677(4) 0.334(4) 1.216(3) 0.057(7) Uani 0.536(13) 1 d P A 1
H9C H 0.6813 0.4242 1.2443 0.068 Uiso 0.536(13) 1 d PR A 1
H9D H 0.6339 0.3088 1.1458 0.068 Uiso 0.536(13) 1 d PR A 1
O2' O 0.4792(18) 0.8853(15) 1.3657(13) 0.056(4) Uani 0.464(13) 1 d P A 2
H2'C H 0.3936 0.9265 1.3698 0.067 Uiso 0.464(13) 1 d PR A 2
H2'D H 0.5297 0.9049 1.3156 0.067 Uiso 0.464(13) 1 d PR A 2
O3' O 0.398(3) 0.558(3) 1.164(3) 0.062(8) Uani 0.464(13) 1 d P A 2
O4' O 0.364(6) 0.755(6) 1.143(5) 0.087(15) Uani 0.464(13) 1 d P A 2
O5' O 0.337(7) 0.565(7) 0.994(6) 0.097(17) Uani 0.464(13) 1 d P A 2
O6' O 0.352(9) 1.180(4) 1.405(7) 0.057(13) Uani 0.464(13) 1 d P A 2
O7' O 0.109(11) 1.198(6) 1.425(8) 0.054(15) Uani 0.464(13) 1 d P A 2
O8' O 0.214(4) 1.001(3) 1.397(3) 0.056(8) Uani 0.464(13) 1 d P A 2
O9' O 0.675(4) 0.921(4) 1.215(3) 0.058(8) Uani 0.464(13) 1 d P A 2
H9'C H 0.7068 0.8598 1.2441 0.070 Uiso 0.464(13) 1 d PR A 2
H9'D H 0.5802 0.8987 1.1855 0.070 Uiso 0.464(13) 1 d PR A 2
S1 S 0.2403(5) 0.7171(5) 1.4319(4) 0.0496(12) Uani 1 1 d . A .
C1 C 0.234(5) 0.899(4) 1.450(4) 0.061(10) Uani 0.536(13) 1 d P A 1
C2 C 0.564(4) 0.965(4) 1.337(3) 0.056(9) Uani 0.536(13) 1 d P A 1
H2A H 0.5402 1.0593 1.3509 0.068 Uiso 0.536(13) 1 calc PR A 1
C3 C 0.749(4) 0.769(4) 1.264(3) 0.056(9) Uani 0.536(13) 1 d P A 1
C4 C 0.706(5) 0.905(4) 1.280(4) 0.055(10) Uani 0.536(13) 1 d P A 1
C5 C 0.803(4) 1.000(4) 1.258(3) 0.055(9) Uani 0.536(13) 1 d P A 1
H5 H 0.7734 1.0929 1.2717 0.066 Uiso 0.536(13) 1 calc PR A 1
C6 C 0.945(4) 0.958(4) 1.214(3) 0.050(8) Uani 0.536(13) 1 d P A 1
C7 C 0.985(3) 0.819(3) 1.194(3) 0.037(7) Uani 0.536(13) 1 d P A 1
C8 C 1.125(4) 0.775(4) 1.147(3) 0.055(9) Uani 0.536(13) 1 d P A 1
H8 H 1.1584 0.6854 1.1390 0.066 Uiso 0.536(13) 1 calc PR A 1
C9 C 1.215(4) 0.863(4) 1.110(3) 0.047(8) Uani 0.536(13) 1 d P A 1
H9 H 1.2990 0.8277 1.0683 0.056 Uiso 0.536(13) 1 calc PR A 1
C10 C 1.180(4) 1.004(4) 1.135(3) 0.053(9) Uani 0.536(13) 1 d P A 1
C11 C 1.041(4) 1.049(4) 1.184(3) 0.049(8) Uani 0.536(13) 1 d P A 1
H11 H 1.0116 1.1413 1.1969 0.059 Uiso 0.536(13) 1 calc PR A 1
C12 C 1.29(2) 1.102(18) 1.110(13) 0.06(3) Uani 0.536(13) 1 d P A 1
H12A H 1.3933 1.1010 1.1510 0.097 Uiso 0.536(13) 1 calc PR A 1
H12B H 1.2547 1.1960 1.1355 0.097 Uiso 0.536(13) 1 calc PR A 1
H12C H 1.3003 1.0708 1.0265 0.097 Uiso 0.536(13) 1 calc PR A 1
C1' C 0.227(5) 0.548(4) 1.438(4) 0.054(11) Uani 0.464(13) 1 d P A 2
C2' C 0.553(5) 0.386(5) 1.316(4) 0.054(10) Uani 0.464(13) 1 d P A 2
H2'1 H 0.5180 0.2960 1.3108 0.064 Uiso 0.464(13) 1 calc PR A 2
C3' C 0.743(5) 0.532(4) 1.252(4) 0.051(10) Uani 0.464(13) 1 d P A 2
C4' C 0.700(6) 0.408(6) 1.269(5) 0.054(12) Uani 0.464(13) 1 d P A 2
C5' C 0.794(5) 0.293(5) 1.239(4) 0.052(10) Uani 0.464(13) 1 d P A 2
H5' H 0.7633 0.2101 1.2497 0.062 Uiso 0.464(13) 1 calc PR A 2
C6' C 0.933(5) 0.299(4) 1.191(4) 0.048(9) Uani 0.464(13) 1 d P A 2
C7' C 0.975(4) 0.423(4) 1.174(3) 0.039(8) Uani 0.464(13) 1 d P A 2
C8' C 1.113(5) 0.431(4) 1.125(4) 0.051(10) Uani 0.464(13) 1 d P A 2
H8' H 1.1416 0.5139 1.1138 0.062 Uiso 0.464(13) 1 calc PR A 2
C9' C 1.207(5) 0.316(4) 1.094(3) 0.046(9) Uani 0.464(13) 1 d P A 2
H9' H 1.2991 0.3223 1.0615 0.055 Uiso 0.464(13) 1 calc PR A 2
C10' C 1.167(5) 0.193(4) 1.111(3) 0.047(9) Uani 0.464(13) 1 d P A 2
C11' C 1.028(5) 0.184(4) 1.159(4) 0.049(9) Uani 0.464(13) 1 d P A 2
H11' H 0.9985 0.1000 1.1692 0.059 Uiso 0.464(13) 1 calc PR A 2
C12' C 1.27(3) 0.07(2) 1.077(14) 0.06(3) Uani 0.464(13) 1 d P A 2
H12D H 1.2846 0.0423 0.9956 0.097 Uiso 0.464(13) 1 calc PR A 2
H12E H 1.2212 -0.0101 1.0908 0.097 Uiso 0.464(13) 1 calc PR A 2
H12F H 1.3692 0.0927 1.1243 0.097 Uiso 0.464(13) 1 calc PR 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'
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'
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
N1 Cu1 N1' 168.4(6) .
N1 Cu1 O3 75.4(15) .
N1 Cu1 O3' 109.7(11) .
N1 Cu1 S1 89.0(5) .
N1' Cu1 O3 116.2(15) .
N1' Cu1 O3' 81.8(11) .
N1' Cu1 S1 89.2(4) .
O1 Cu1 N1 90.5(6) .
O1 Cu1 N1' 90.5(6) .
O1 Cu1 O3 85.3(11) .
O1 Cu1 O3' 80.4(9) .
O1 Cu1 S1 176.0(5) .
O3 Cu1 S1 98.4(11) .
O3' Cu1 O3 34.7(17) .
O3' Cu1 S1 103.5(8) .
Cu1 N1 H2'C 117.0 .
Cu1 N1 H2'D 114.5 .
N2 N1 Cu1 108.5(16) .
N2 N1 H2'C 16.4 .
N2 N1 H2'D 124.5 .
H2'C N1 H2'D 108.7 .
C2 N1 Cu1 137(2) .
C2 N1 N2 114(2) .
C2 N1 H2'C 101.6 .
C2 N1 H2'D 28.1 .
N1 N2 H2 114.5 .
N1 N2 H2'C 23.5 .
H2 N2 H2'C 94.7 .
C1 N2 N1 131(3) .
C1 N2 H2 114.5 .
C1 N2 H2'C 148.1 .
H3A N3 H3B 120.0 .
C1 N3 H3A 120.0 .
C1 N3 H3B 120.0 .
C3 N4 H4 119.9 .
C7 N4 H4 119.9 .
C7 N4 C3 120(3) .
O4 N5 O3 122(5) .
O4 N5 O5 121(5) .
O5 N5 O3 118(6) .
O7 N6 O6 120(5) .
O8 N6 O6 119(4) .
O8 N6 O7 120(5) .
Cu1 N1' H2D 120.8 .
Cu1 N1' H2E 118.4 .
N2' N1' Cu1 108.6(16) .
N2' N1' H2D 12.6 .
N2' N1' H2E 123.1 .
H2D N1' H2E 111.2 .
C2' N1' Cu1 134(2) .
C2' N1' N2' 113(3) .
C2' N1' H2D 100.1 .
C2' N1' H2E 16.1 .
N1' N2' H2' 115.5 .
N1' N2' H2D 17.9 .
H2' N2' H2D 97.6 .
C1' N2' N1' 129(3) .
C1' N2' H2' 115.5 .
C1' N2' H2D 146.9 .
H3'1 N3' H3'2 120.0 .
C1' N3' H3'1 120.0 .
C1' N3' H3'2 120.0 .
C3' N4' H4' 119.8 .
C7' N4' H4' 119.8 .
C7' N4' C3' 120(3) .
O3' N5' O4' 119(9) .
O3' N5' O5' 120(7) .
O5' N5' O4' 121(9) .
O7' N6' O6' 120(5) .
O8' N6' O6' 120(4) .
O8' N6' O7' 119(5) .
C3 O1 Cu1 122.2(18) .
C3' O1 Cu1 122.9(18) .
C3' O1 C3 115(2) .
N5 O3 Cu1 136(4) .
N5 O5 O5 104(5) 2_667
H9C O9 H9D 108.1 .
N5' O3' Cu1 115(4) .
H9'C O9' H9'D 107.6 .
C1 S1 Cu1 94.7(13) .
C1' S1 Cu1 94.8(13) .
C1' S1 C1 169.0(18) .
N2 C1 N3 126(4) .
N2 C1 S1 114(3) .
N3 C1 S1 120(3) .
N1 C2 H2'D 39.5 .
N1 C2 H2A 121.3 .
N1 C2 C4 117(3) .
H2'D C2 H2A 138.2 .
C4 C2 H2'D 89.9 .
C4 C2 H2A 121.3 .
N4 C3 O1 112(3) .
N4 C3 H9'C 112.3 .
N4 C3 C4 119(3) .
O1 C3 H9'C 131.6 .
C4 C3 O1 130(3) .
C4 C3 H9'C 19.7 .
H9'C C4 H9'D 68.2 .
C2 C4 H9'C 125.7 .
C2 C4 H9'D 72.3 .
C3 C4 H9'C 45.2 .
C3 C4 H9'D 107.7 .
C3 C4 C2 123(4) .
C5 C4 H9'C 104.4 .
C5 C4 H9'D 96.1 .
C5 C4 C2 116(4) .
C5 C4 C3 121(4) .
H9'C C5 H5 132.2 .
C4 C5 H9'C 18.3 .
C4 C5 H5 120.0 .
C4 C5 C6 120(4) .
C6 C5 H9'C 106.2 .
C6 C5 H5 120.0 .
C5 C6 C11 121(3) .
C7 C6 C5 118(3) .
C7 C6 C11 120(3) .
N4 C7 C6 121(3) .
N4 C7 C8 120(3) .
C6 C7 C8 118(3) .
C7 C8 H8 119.4 .
C9 C8 C7 121(3) .
C9 C8 H8 119.4 .
C8 C9 H9 119.7 .
C8 C9 C10 121(3) .
C10 C9 H9 119.7 .
C9 C10 C11 118(3) .
C9 C10 C12 119(8) .
C11 C10 C12 123(8) .
C6 C11 H11 119.4 .
C10 C11 C6 121(3) .
C10 C11 H11 119.4 .
N2' C1' S1 117(3) .
N3' C1' N2' 127(4) .
N3' C1' S1 116(3) .
N1' C2' H2E 28.6 .
N1' C2' H2'1 121.9 .
N1' C2' C4' 116(4) .
H2E C2' H2'1 140.0 .
C4' C2' H2E 94.0 .
C4' C2' H2'1 121.9 .
N4' C3' H9C 122.4 .
N4' C3' C4' 119(4) .
O1 C3' N4' 113(3) .
O1 C3' H9C 123.4 .
O1 C3' C4' 128(4) .
C4' C3' H9C 16.0 .
H9C C4' H9D 59.1 .
C2' C4' H9C 97.9 .
C2' C4' H9D 89.4 .
C3' C4' H9C 52.0 .
C3' C4' H9D 104.6 .
C3' C4' C2' 125(4) .
C5' C4' H9C 120.6 .
C5' C4' H9D 72.4 .
C5' C4' C2' 115(4) .
C5' C4' C3' 121(4) .
C4' C5' H5' 119.8 .
C4' C5' C6' 120(4) .
C6' C5' H5' 119.8 .
C5' C6' C11' 121(4) .
C7' C6' C5' 119(4) .
C7' C6' C11' 120(3) .
N4' C7' C8' 119(3) .
C6' C7' N4' 121(3) .
C6' C7' C8' 120(3) .
C7' C8' H8' 120.1 .
C9' C8' C7' 120(4) .
C9' C8' H8' 120.1 .
C8' C9' H9' 119.6 .
C8' C9' C10' 121(4) .
C10' C9' H9' 119.6 .
C9' C10' C11' 119(4) .
C9' C10' C12' 120(10) .
C11' C10' C12' 120(9) .
C6' C11' C10' 120(4) .
C6' C11' H11' 120.0 .
C10' C11' H11' 120.0 .
C10' C12' H12D 109.5 .
C10' C12' H12E 109.5 .
C10' C12' H12F 109.5 .
H12D C12' H12E 109.5 .
H12D C12' H12F 109.5 .
H12E C12' H12F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.970(14) .
Cu1 N1' 1.992(16) .
Cu1 O1 1.926(13) .
Cu1 O3 2.26(5) .
Cu1 O3' 2.17(3) .
Cu1 S1 2.295(5) .
N1 N2 1.36(4) .
N1 H2'C 0.8438 .
N1 H2'D 0.8555 .
N1 C2 1.24(4) .
N2 H2 0.8600 .
N2 H2'C 0.5968 .
N2 C1 1.30(5) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
N3 C1 1.30(5) .
N4 H4 0.8600 .
N4 C3 1.38(4) .
N4 C7 1.38(4) .
N5 O3 1.24(7) .
N5 O4 1.22(5) .
N5 O5 1.23(7) .
N6 O6 1.23(6) .
N6 O7 1.22(8) .
N6 O8 1.22(4) .
N1' N2' 1.37(4) .
N1' H2D 0.8284 .
N1' H2E 0.8453 .
N1' C2' 1.24(4) .
N2' H2' 0.8600 .
N2' H2D 0.5902 .
N2' C1' 1.32(5) .
N3' H3'1 0.8600 .
N3' H3'2 0.8600 .
N3' C1' 1.31(5) .
N4' H4' 0.8600 .
N4' C3' 1.38(5) .
N4' C7' 1.38(5) .
N5' O3' 1.21(9) .
N5' O4' 1.22(10) .
N5' O5' 1.22(11) .
N6' O6' 1.23(8) .
N6' O7' 1.23(10) .
N6' O8' 1.23(4) .
O1 C3 1.40(4) .
O1 C3' 1.38(4) .
O5 O5 1.67(9) 2_667
O9 H9C 0.8500 .
O9 H9D 0.8501 .
O9' H9'C 0.8500 .
O9' H9'D 0.8500 .
S1 C1 1.77(4) .
S1 C1' 1.74(4) .
C2 H2'D 0.6347 .
C2 H2A 0.9300 .
C2 C4 1.49(5) .
C3 H9'C 1.0851 .
C3 C4 1.38(6) .
C4 H9'C 0.5146 .
C4 H9'D 1.4775 .
C4 C5 1.38(6) .
C5 H9'C 1.5888 .
C5 H5 0.9300 .
C5 C6 1.39(5) .
C6 C7 1.39(5) .
C6 C11 1.40(5) .
C7 C8 1.39(5) .
C8 H8 0.9300 .
C8 C9 1.38(5) .
C9 H9 0.9300 .
C9 C10 1.39(5) .
C10 C11 1.39(5) .
C10 C12 1.5(2) .
C11 H11 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C2' H2E 0.4913 .
C2' H2'1 0.9300 .
C2' C4' 1.49(6) .
C3' H9C 1.1757 .
C3' C4' 1.38(7) .
C4' H9C 0.4101 .
C4' H9D 1.5410 .
C4' C5' 1.38(7) .
C5' H5' 0.9300 .
C5' C6' 1.39(5) .
C6' C7' 1.38(5) .
C6' C11' 1.39(5) .
C7' C8' 1.39(5) .
C8' H8' 0.9300 .
C8' C9' 1.38(5) .
C9' H9' 0.9300 .
C9' C10' 1.38(5) .
C10' C11' 1.39(5) .
C10' C12' 1.5(2) .
C11' H11' 0.9300 .
C12' H12D 0.9600 .
C12' H12E 0.9600 .
C12' H12F 0.9600 .
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_4
Cu1 N1 N2 C1 21(4) .
Cu1 N1 C2 C4 -5(5) .
Cu1 N1' N2' C1' -17(5) .
Cu1 N1' C2' C4' 23(6) .
Cu1 O1 C3 N4 -179.4(19) .
Cu1 O1 C3 C4 0(5) .
Cu1 O1 C3' N4' 176(2) .
Cu1 O1 C3' C4' -9(6) .
Cu1 S1 C1 N2 8(3) .
Cu1 S1 C1 N3 178(3) .
Cu1 S1 C1' N2' -2(4) .
Cu1 S1 C1' N3' 174(3) .
N1 Cu1 N1' N2' 91(4) .
N1 Cu1 N1' C2' -116(4) .
N1 Cu1 O1 C3 -6(2) .
N1 Cu1 O1 C3' 180(2) .
N1 Cu1 O3 N5 112(6) .
N1 Cu1 O3' N5' -3(4) .
N1 Cu1 S1 C1 1.3(14) .
N1 Cu1 S1 C1' -173.3(16) .
N1 N2 C1 N3 169(3) .
N1 N2 C1 S1 -21(5) .
N1 C2 C4 C3 -4(6) .
N1 C2 C4 C5 -175(4) .
N2 N1 C2 C4 -170(3) .
N4 C3 C4 C2 -174(4) .
N4 C3 C4 C5 -3(7) .
N4 C7 C8 C9 174(3) .
N1' Cu1 N1 N2 -90(4) .
N1' Cu1 N1 C2 104(4) .
N1' Cu1 O1 C3 -174(2) .
N1' Cu1 O1 C3' 11(2) .
N1' Cu1 O3 N5 -68(6) .
N1' Cu1 O3' N5' 178(4) .
N1' Cu1 S1 C1 169.9(14) .
N1' Cu1 S1 C1' -4.7(16) .
N1' N2' C1' N3' -163(4) .
N1' N2' C1' S1 13(6) .
N1' C2' C4' C3' -13(7) .
N1' C2' C4' C5' 169(4) .
N2' N1' C2' C4' 175(4) .
N4' C3' C4' C2' -178(4) .
N4' C3' C4' C5' 0(8) .
N4' C7' C8' C9' -179(4) .
O1 Cu1 N1 N2 174.6(18) .
O1 Cu1 N1 C2 9(3) .
O1 Cu1 N1' N2' -173.6(18) .
O1 Cu1 N1' C2' -21(3) .
O1 Cu1 O3 N5 20(6) .
O1 Cu1 O3' N5' -90(4) .
O1 Cu1 S1 C1 84(6) .
O1 Cu1 S1 C1' -90(6) .
O1 C3 C4 C2 6(7) .
O1 C3 C4 C5 177(4) .
O1 C3' C4' C2' 8(8) .
O1 C3' C4' C5' -175(4) .
O3 Cu1 N1 N2 90(2) .
O3 Cu1 N1 C2 -76(3) .
O3 Cu1 N1' N2' -89(2) .
O3 Cu1 N1' C2' 64(4) .
O3 Cu1 O1 C3 70(3) .
O3 Cu1 O1 C3' -105(3) .
O3 Cu1 O3' N5' 6(4) .
O3 Cu1 S1 C1 -74(2) .
O3 Cu1 S1 C1' 112(2) .
O3 N5 O5 O5 -116(5) 2_667
O4 N5 O3 Cu1 -102(6) .
O4 N5 O5 O5 63(7) 2_667
O5 N5 O3 Cu1 78(8) .
O3' Cu1 N1 N2 94.6(19) .
O3' Cu1 N1 C2 -71(3) .
O3' Cu1 N1' N2' -93.4(19) .
O3' Cu1 N1' C2' 59(3) .
O3' Cu1 O1 C3 104(2) .
O3' Cu1 O1 C3' -70(3) .
O3' Cu1 O3 N5 -60(6) .
O3' Cu1 S1 C1 -108.8(17) .
O3' Cu1 S1 C1' 76.6(18) .
O4' N5' O3' Cu1 -6(9) .
O5' N5' O3' Cu1 174(6) .
S1 Cu1 N1 N2 -9.3(17) .
S1 Cu1 N1 C2 -175(3) .
S1 Cu1 N1' N2' 10.3(18) .
S1 Cu1 N1' C2' 163(3) .
S1 Cu1 O1 C3 -88(7) .
S1 Cu1 O1 C3' 97(7) .
S1 Cu1 O3 N5 -162(6) .
S1 Cu1 O3' N5' 91(4) .
C1 S1 C1' N2' -152(9) .
C1 S1 C1' N3' 24(12) .
C2 N1 N2 C1 -170(4) .
C2 C4 C5 C6 174(3) .
C3 N4 C7 C6 1(5) .
C3 N4 C7 C8 -178(3) .
C3 O1 C3' N4' 1(4) .
C3 O1 C3' C4' 176(5) .
C3 C4 C5 C6 3(7) .
C4 C5 C6 C7 0(6) .
C4 C5 C6 C11 176(4) .
C5 C6 C7 N4 -2(5) .
C5 C6 C7 C8 178(3) .
C5 C6 C11 C10 -177(3) .
C6 C7 C8 C9 -5(5) .
C7 N4 C3 O1 -179(3) .
C7 N4 C3 C4 1(5) .
C7 C6 C11 C10 -1(5) .
C7 C8 C9 C10 9(5) .
C8 C9 C10 C11 -8(5) .
C8 C9 C10 C12 171(7) .
C9 C10 C11 C6 4(5) .
C11 C6 C7 N4 -178(3) .
C11 C6 C7 C8 1(5) .
C12 C10 C11 C6 -176(7) .
C1' S1 C1 N2 158(9) .
C1' S1 C1 N3 -31(12) .
C2' N1' N2' C1' -176(4) .
C2' C4' C5' C6' 178(4) .
C3' N4' C7' C6' 1(6) .
C3' N4' C7' C8' 180(4) .
C3' O1 C3 N4 -4(4) .
C3' O1 C3 C4 176(4) .
C3' C4' C5' C6' 0(8) .
C4' C5' C6' C7' 0(7) .
C4' C5' C6' C11' -180(5) .
C5' C6' C7' N4' 0(6) .
C5' C6' C7' C8' -179(4) .
C5' C6' C11' C10' 180(4) .
C6' C7' C8' C9' 0(6) .
C7' N4' C3' O1 175(3) .
C7' N4' C3' C4' 0(6) .
C7' C6' C11' C10' 1(6) .
C7' C8' C9' C10' 0(6) .
C8' C9' C10' C11' 1(6) .
C8' C9' C10' C12' -180(8) .
C9' C10' C11' C6' -1(6) .
C11' C6' C7' N4' 179(4) .
C11' C6' C7' C8' 0(6) .
C12' C10' C11' C6' 180(8) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139203377
