#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:02:58 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305361 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/02/7720255.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_7720255
loop_
_publ_author_name
'Petrasheuskaya, Tatsiana V.'
'Kiss, Márton A'
'Rapta, Peter'
'Fonay, Csenge'
'May, Nóra V'
'Spengler, Gabriella'
'Frank, Éva'
'Enyedy, Éva A'
_publ_section_title
;
 Comparative solution study of imidazole-derived thiosemicarbazone
 complexes: effects of methylation and aromatic conjugation on the redox
 properties, anticancer, and antibacterial activity.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4269
_journal_page_last               4287
_journal_paper_doi               10.1039/d5dt02939b
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '2(C6 H9 Cl2 Cu N5 S), O'
_chemical_formula_sum            'C12 H18 Cl4 Cu2 N10 O S2'
_chemical_formula_weight         651.377
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-12-01
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-01 deposited with the CCDC.	2026-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.077(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4545(15)
_cell_length_b                   7.6025(7)
_cell_length_c                   20.508(2)
_cell_measurement_reflns_used    25842
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.430
_cell_measurement_theta_min      3.015
_cell_volume                     2290.6(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  RAXIS-RAPID
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2117
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53400
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9976
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'NUMABS, Numerical Absorption correction Program (T.Higashi, 2011)'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1310.818
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.1911
_refine_diff_density_min         -1.5050
_refine_diff_density_rms         0.4346
_refine_ls_d_res_high            0.8301
_refine_ls_d_res_low             6.7520
_refine_ls_goodness_of_fit_ref   1.0768
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0768
_refine_ls_R_factor_all          0.1895
_refine_ls_R_factor_gt           0.1478
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1748P)²+50.3885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3375
_refine_ls_wR_factor_ref         0.3671
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                2995
_reflns_number_total             4187
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt02939b2.cif
_cod_data_source_block           CuMeImTSC
_cod_depositor_comments
'Adding full bibliography for 7720249--7720256.cif.'
_cod_original_cell_volume        2290.7(4)
_cod_database_code               7720255
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 N12(H12), N11(H11), C12(H12a), C14(H14), C15(H15a), N5(H5), N2(H2), N1(H1),
 C4(H4), C5(H5a), C2(H2a)
2.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C6(H6a,H6b,H6c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
Cu2 Cu 0.35387(13) 0.5704(3) 0.09755(11) 0.0458(6) Uani 1.000000 .
Cl3 Cl 0.3058(3) 0.6066(6) 0.1902(2) 0.0514(11) Uani 1.000000 .
Cl4 Cl 0.4341(3) 0.2695(6) 0.1276(2) 0.0525(12) Uani 1.000000 .
S2 S 0.2200(3) 0.4571(6) 0.0268(2) 0.0488(11) Uani 1.000000 .
N14 N 0.4634(8) 0.7266(19) 0.1294(8) 0.048(4) Uani 1.000000 .
N15 N 0.5844(9) 0.890(2) 0.1697(8) 0.054(4) Uani 1.000000 .
H15 H 0.5898(9) 0.998(2) 0.1826(8) 0.065(5) Uiso 1.000000 R
N13 N 0.3810(9) 0.6010(19) 0.0076(7) 0.046(4) Uani 1.000000 .
N12 N 0.3263(8) 0.5294(16) -0.0513(7) 0.035(3) Uani 1.000000 .
H12 H 0.3397(8) 0.5320(16) -0.0890(7) 0.042(3) Uiso 1.000000 R
N11 N 0.1932(9) 0.3863(19) -0.1025(8) 0.050(4) Uani 1.000000 .
H11 H 0.1443(9) 0.3397(19) -0.0987(8) 0.060(4) Uiso 1.000000 R
C12 C 0.4486(10) 0.6930(18) 0.0093(8) 0.036(3) Uani 1.000000 .
H12a H 0.4662(10) 0.7120(18) -0.0296(8) 0.043(4) Uiso 1.000000 R
C14 C 0.5710(12) 0.865(2) 0.1007(10) 0.050(4) Uani 1.000000 .
H14 H 0.6077(12) 0.909(2) 0.0762(10) 0.060(5) Uiso 1.000000 R
C11 C 0.2475(11) 0.452(2) -0.0466(10) 0.051(5) Uani 1.000000 .
C15 C 0.5133(12) 0.801(3) 0.1822(11) 0.059(5) Uani 1.000000 .
H15a H 0.5037(12) 0.796(3) 0.2247(11) 0.071(6) Uiso 1.000000 R
C13 C 0.4984(10) 0.769(3) 0.0754(11) 0.057(5) Uani 1.000000 .
C16 C 0.2026(12) 0.380(3) -0.1710(9) 0.058(5) Uani 1.000000 .
H16a H 0.181(9) 0.488(7) -0.195(3) 0.086(7) Uiso 1.000000 GR
H16b H 0.2654(17) 0.363(18) -0.1675(10) 0.086(7) Uiso 1.000000 GR
H16c H 0.167(8) 0.283(11) -0.196(3) 0.086(7) Uiso 1.000000 GR
Cu1 Cu 0.13687(13) 0.6310(3) 0.40972(11) 0.0432(6) Uani 1.000000 .
Cl2 Cl 0.0172(3) 0.3636(6) 0.3713(2) 0.0467(10) Uani 1.000000 .
Cl1 Cl 0.2104(3) 0.6279(6) 0.3305(2) 0.0477(10) Uani 1.000000 .
S1 S 0.2534(3) 0.5122(6) 0.4913(2) 0.0452(11) Uani 1.000000 .
N4 N 0.0379(9) 0.7957(19) 0.3632(7) 0.045(3) Uani 1.000000 .
N5 N -0.0753(9) 0.9621(19) 0.3054(8) 0.049(4) Uani 1.000000 .
H5 H -0.1106(9) 1.0195(19) 0.2714(8) 0.059(4) Uiso 1.000000 R
N3 N 0.0848(8) 0.6777(15) 0.4870(6) 0.032(3) Uani 1.000000 .
N2 N 0.1271(8) 0.5970(19) 0.5489(7) 0.043(3) Uani 1.000000 .
H2 H 0.1024(8) 0.5966(19) 0.5811(7) 0.052(4) Uiso 1.000000 R
N1 N 0.2506(9) 0.4438(19) 0.6164(8) 0.050(4) Uani 1.000000 .
H1 H 0.2998(9) 0.3869(19) 0.6192(8) 0.060(4) Uiso 1.000000 R
C4 C -0.0830(11) 0.949(3) 0.3686(9) 0.052(5) Uani 1.000000 .
H4 H -0.1271(11) 1.002(3) 0.3841(9) 0.063(6) Uiso 1.000000 R
C3 C -0.0141(9) 0.8436(19) 0.4059(8) 0.038(4) Uani 1.000000 .
C1 C 0.2071(11) 0.520(2) 0.5574(8) 0.039(4) Uani 1.000000 .
C5 C 0.0005(11) 0.865(2) 0.3057(9) 0.044(4) Uani 1.000000 .
H5a H 0.0213(11) 0.853(2) 0.2680(9) 0.053(5) Uiso 1.000000 R
C6 C 0.2210(12) 0.450(2) 0.6753(9) 0.050(4) Uani 1.000000 .
H6a H 0.157(2) 0.423(16) 0.6625(14) 0.075(6) Uiso 1.000000 GR
H6b H 0.255(6) 0.367(12) 0.709(3) 0.075(6) Uiso 1.000000 GR
H6c H 0.231(8) 0.566(5) 0.695(4) 0.075(6) Uiso 1.000000 GR
C2 C 0.0144(9) 0.777(2) 0.4736(9) 0.042(4) Uani 1.000000 .
H2a H -0.0152(9) 0.804(2) 0.5056(9) 0.050(5) Uiso 1.000000 R
O1 O 0.6249(8) 0.4135(18) 0.1687(7) 0.059(3) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cu 0.32831 1.27084 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
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
Cl4 Cu2 Cl3 99.55(17) . . ?
S2 Cu2 Cl3 96.35(16) . . ?
S2 Cu2 Cl4 95.17(17) . . ?
N14 Cu2 Cl3 96.8(4) . . ?
N14 Cu2 Cl4 98.8(4) . . ?
N14 Cu2 S2 158.9(5) . . ?
N13 Cu2 Cl3 164.8(4) . . ?
N13 Cu2 Cl4 95.7(4) . . ?
N13 Cu2 S2 82.4(4) . . ?
N13 Cu2 N14 80.6(6) . . ?
C11 S2 Cu2 98.4(6) . . ?
C15 N14 Cu2 141.2(14) . . ?
C13 N14 Cu2 111.7(12) . . ?
C13 N14 C15 107.1(15) . . ?
C14 N15 H15 114.9 . . ?
C15 N15 H15 114.9(11) . . ?
C15 N15 C14 104.2(16) . . ?
N12 N13 Cu2 121.2(10) . . ?
C12 N13 Cu2 116.5(12) . . ?
C12 N13 N12 122.3(14) . . ?
H12 N12 N13 122.3(8) . . ?
C11 N12 N13 115.3(14) . . ?
C11 N12 H12 122.3(10) . . ?
C11 N11 H11 115.2(9) . . ?
C16 N11 H11 115.2(9) . . ?
C16 N11 C11 129.5(14) . . ?
H12a C12 N13 121.8(10) . . ?
C13 C12 N13 116.3(15) . . ?
C13 C12 H12a 121.8(9) . . ?
H14 C14 N15 125.5(10) . . ?
C13 C14 N15 108.9(17) . . ?
C13 C14 H14 125.5(12) . . ?
N12 C11 S2 121.6(15) . . ?
N11 C11 S2 121.7(12) . . ?
N11 C11 N12 116.5(16) . . ?
N15 C15 N14 111.9(18) . . ?
H15a C15 N14 124.1(11) . . ?
H15a C15 N15 124.1(11) . . ?
C12 C13 N14 114.9(14) . . ?
C14 C13 N14 107.8(18) . . ?
C14 C13 C12 137.2(17) . . ?
H16a C16 N11 109.5 . . ?
H16b C16 N11 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 N11 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
Cl1 Cu1 Cl2 103.58(16) . . ?
S1 Cu1 Cl2 103.58(17) . . ?
S1 Cu1 Cl1 93.75(16) . . ?
N4 Cu1 Cl2 88.8(4) . . ?
N4 Cu1 Cl1 98.4(4) . . ?
N4 Cu1 S1 160.2(5) . . ?
N3 Cu1 Cl2 87.6(3) . . ?
N3 Cu1 Cl1 168.8(4) . . ?
N3 Cu1 S1 84.7(4) . . ?
N3 Cu1 N4 80.3(5) . . ?
C1 S1 Cu1 98.1(5) . . ?
C3 N4 Cu1 111.6(10) . . ?
C5 N4 Cu1 141.3(13) . . ?
C5 N4 C3 106.8(13) . . ?
C4 N5 H5 126.7(10) . . ?
C5 N5 H5 126.7(10) . . ?
C5 N5 C4 106.6(15) . . ?
N2 N3 Cu1 117.0(9) . . ?
C2 N3 Cu1 117.0(11) . . ?
C2 N3 N2 126.0(13) . . ?
H2 N2 N3 120.9(7) . . ?
C1 N2 N3 118.3(12) . . ?
C1 N2 H2 120.9(9) . . ?
C1 N1 H1 118.1(9) . . ?
C6 N1 H1 118.1(9) . . ?
C6 N1 C1 123.8(14) . . ?
H4 C4 N5 126.3(10) . . ?
C3 C4 N5 107.4(16) . . ?
C3 C4 H4 126.3(10) . . ?
C4 C3 N4 107.5(14) . . ?
C2 C3 N4 117.1(12) . . ?
C2 C3 C4 135.4(16) . . ?
N2 C1 S1 120.5(11) . . ?
N1 C1 S1 119.3(12) . . ?
N1 C1 N2 120.2(15) . . ?
N5 C5 N4 111.7(15) . . ?
H5a C5 N4 124.1(10) . . ?
H5a C5 N5 124.1(10) . . ?
H6a C6 N1 109.5 . . ?
H6b C6 N1 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 N1 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
C3 C2 N3 113.9(14) . . ?
H2a C2 N3 123.0(10) . . ?
H2a C2 C3 123.0(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
Cu2 Cl3 2.262(5) . ?
Cu2 Cl4 2.584(5) . ?
Cu2 S2 2.294(5) . ?
Cu2 N14 2.004(13) . ?
Cu2 N13 2.027(14) . ?
S2 C11 1.687(19) . ?
N14 C15 1.25(2) . ?
N14 C13 1.41(2) . ?
N15 H15 0.8601 . ?
N15 C14 1.38(2) . ?
N15 C15 1.38(2) . ?
N13 N12 1.356(19) . ?
N13 C12 1.249(19) . ?
N12 H12 0.8600 . ?
N12 C11 1.382(19) . ?
N11 H11 0.8600 . ?
N11 C11 1.29(2) . ?
N11 C16 1.46(2) . ?
C12 H12a 0.9300 . ?
C12 C13 1.45(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.30(2) . ?
C15 H15a 0.9300 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
Cu1 Cl2 2.696(5) . ?
Cu1 Cl1 2.253(5) . ?
Cu1 S1 2.233(5) . ?
Cu1 N4 1.978(13) . ?
Cu1 N3 2.019(12) . ?
S1 C1 1.721(16) . ?
N4 C3 1.41(2) . ?
N4 C5 1.26(2) . ?
N5 H5 0.8600 . ?
N5 C4 1.34(2) . ?
N5 C5 1.38(2) . ?
N3 N2 1.378(18) . ?
N3 C2 1.285(18) . ?
N2 H2 0.8600 . ?
N2 C1 1.33(2) . ?
N1 H1 0.8600 . ?
N1 C1 1.32(2) . ?
N1 C6 1.42(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.36(2) . ?
C3 C2 1.41(2) . ?
C5 H5a 0.9300 . ?
C6 H6a 0.9600 . ?
C6 H6b 0.9600 . ?
C6 H6c 0.9600 . ?
C2 H2a 0.9300 . ?
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
Cu2 S2 C11 N12 -8.8(7) . . . . ?
Cu2 S2 C11 N11 176.0(10) . . . . ?
Cu2 N14 C15 N15 177(2) . . . . ?
Cu2 N14 C13 C12 0.4(11) . . . . ?
Cu2 N14 C13 C14 -177.7(12) . . . . ?
Cu2 N13 N12 C11 6.5(13) . . . . ?
Cu2 N13 C12 C13 -1.0(12) . . . . ?
S2 C11 N12 N13 3.0(16) . . . . ?
S2 C11 N11 C16 176.1(13) . . . . ?
N14 C15 N15 C14 1.2(18) . . . . ?
N14 C13 C12 N13 0.4(17) . . . . ?
N14 C13 C14 N15 -1.1(15) . . . . ?
N15 C14 C13 C12 -178.6(11) . . . . ?
N15 C15 N14 C13 -1.8(18) . . . . ?
N13 N12 C11 N11 178.5(14) . . . . ?
N13 C12 C13 C14 177.7(15) . . . . ?
N12 N13 C12 C13 176.9(14) . . . . ?
N12 C11 N11 C16 1(2) . . . . ?
C12 N13 N12 C11 -171.4(15) . . . . ?
C12 C13 N14 C15 179.9(16) . . . . ?
C14 C13 N14 C15 1.8(17) . . . . ?
C15 N15 C14 C13 0.0(16) . . . . ?
Cu1 S1 C1 N2 -5.1(9) . . . . ?
Cu1 S1 C1 N1 173.0(9) . . . . ?
Cu1 N4 C3 C4 -176.9(11) . . . . ?
Cu1 N4 C3 C2 3.3(12) . . . . ?
Cu1 N4 C5 N5 174.1(19) . . . . ?
Cu1 N3 N2 C1 11.3(12) . . . . ?
Cu1 N3 C2 C3 -1.8(10) . . . . ?
S1 C1 N2 N3 -3.1(15) . . . . ?
S1 C1 N1 C6 176.5(12) . . . . ?
N4 C3 C4 N5 1.4(14) . . . . ?
N4 C3 C2 N3 -1.0(15) . . . . ?
N4 C5 N5 C4 0.3(16) . . . . ?
N5 C4 C3 C2 -178.8(12) . . . . ?
N5 C5 N4 C3 0.6(15) . . . . ?
N3 N2 C1 N1 178.8(14) . . . . ?
N3 C2 C3 C4 179.2(14) . . . . ?
N2 N3 C2 C3 179.5(15) . . . . ?
N2 C1 N1 C6 -5(2) . . . . ?
C4 C3 N4 C5 -1.2(15) . . . . ?
C3 C4 N5 C5 -1.1(15) . . . . ?
C1 N2 N3 C2 -170.0(14) . . . . ?
C5 N4 C3 C2 179.0(13) . . . . ?
