#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/29/7022964.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_7022964
loop_
_publ_author_name
'González-Álvarez, Marta'
'Pascual-Álvarez, Alejandro'
'del Castillo Agudo, Lucas'
'Castiñeiras, Alfonso'
'Liu-González, Malva'
'Borrás, Joaquín'
'Alzuet-Piña, Gloria'
_publ_section_title
;
 Mixed-ligand copper(II)-sulfonamide complexes: effect of the sulfonamide
 derivative on DNA binding, DNA cleavage, genotoxicity and anticancer
 activity.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10244
_journal_page_last               10259
_journal_paper_doi               10.1039/c3dt50416f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C38 H28 Cl2 Cu N6 O4 S4'
_chemical_formula_sum            'C38 H28 Cl2 Cu N6 O4 S4'
_chemical_formula_weight         895.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                95.579(4)
_cell_angle_beta                 98.024(5)
_cell_angle_gamma                103.237(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0860(13)
_cell_length_b                   14.1850(18)
_cell_length_c                   14.815(3)
_cell_measurement_reflns_used    3215
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.036
_cell_measurement_theta_min      0.998
_cell_volume                     2024.6(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et Al, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD2000'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9248
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         9248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0536
_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)+(0.0468P)²+1.3244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                8113
_reflns_number_total             9248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50416f.txt
_cod_data_source_block           09acmg18
_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_cell_volume        2024.6(5)
_cod_database_code               7022964
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
Cu1 Cu 0.30304(7) 0.62476(5) 0.23534(6) 0.0536(3) Uani 1 1 d .
Cl14 Cl 0.4003(2) 1.11797(13) 0.08849(16) 0.0935(7) Uani 1 1 d .
Cl34 Cl 1.03288(18) 0.89086(14) 0.24346(18) 0.0942(7) Uani 1 1 d .
S11 S 0.40450(18) 0.92258(11) 0.39303(12) 0.0603(5) Uani 1 1 d .
S21 S 0.35024(18) 0.75803(13) 0.52949(13) 0.0663(5) Uani 1 1 d .
S31 S 0.56431(18) 0.66183(13) 0.01782(13) 0.0675(5) Uani 1 1 d .
S41 S 0.24221(19) 0.54440(13) -0.06273(13) 0.0692(5) Uani 1 1 d .
O21 O 0.4639(5) 0.8409(3) 0.5675(3) 0.0788(14) Uani 1 1 d .
O22 O 0.3442(5) 0.6702(3) 0.5726(4) 0.0819(15) Uani 1 1 d .
O41 O 0.1318(5) 0.4573(3) -0.0758(4) 0.0855(15) Uani 1 1 d .
O42 O 0.3513(5) 0.5449(3) -0.1160(3) 0.0754(13) Uani 1 1 d .
N1 N 0.3181(6) 0.4897(4) 0.2514(4) 0.0582(14) Uani 1 1 d .
N2 N 0.1196(5) 0.5731(4) 0.2687(4) 0.0546(13) Uani 1 1 d .
N18 N 0.3183(5) 0.7648(3) 0.2729(4) 0.0521(13) Uani 1 1 d .
N20 N 0.3412(5) 0.7270(3) 0.4222(4) 0.0564(14) Uani 1 1 d .
N38 N 0.4583(5) 0.6553(3) 0.1683(4) 0.0529(13) Uani 1 1 d .
N40 N 0.2971(6) 0.5713(4) 0.0442(4) 0.0631(15) Uani 1 1 d .
C1 C 0.4259(8) 0.4526(5) 0.2361(5) 0.070(2) Uani 1 1 d .
H1 H 0.4966 0.4897 0.2110 0.084 Uiso 1 1 calc R
C2 C 0.4342(8) 0.3615(5) 0.2564(6) 0.081(2) Uani 1 1 d .
H2 H 0.5106 0.3378 0.2474 0.097 Uiso 1 1 calc R
C3 C 0.3276(10) 0.3073(6) 0.2902(6) 0.092(3) Uani 1 1 d .
H3 H 0.3312 0.2455 0.3048 0.110 Uiso 1 1 calc R
C4 C 0.2166(9) 0.3420(5) 0.3027(6) 0.084(2) Uani 1 1 d .
H4 H 0.1430 0.3034 0.3241 0.101 Uiso 1 1 calc R
C5 C 0.2123(7) 0.4357(5) 0.2836(5) 0.0616(18) Uani 1 1 d .
C6 C 0.0979(6) 0.4822(5) 0.2923(5) 0.0589(17) Uani 1 1 d .
C7 C -0.0233(7) 0.4396(5) 0.3221(5) 0.070(2) Uani 1 1 d .
H7 H -0.0357 0.3775 0.3399 0.085 Uiso 1 1 calc R
C8 C -0.1253(8) 0.4891(6) 0.3252(5) 0.076(2) Uani 1 1 d .
H8 H -0.2069 0.4608 0.3451 0.091 Uiso 1 1 calc R
C9 C -0.1057(7) 0.5790(5) 0.2991(5) 0.070(2) Uani 1 1 d .
H9 H -0.1739 0.6134 0.2996 0.084 Uiso 1 1 calc R
C10 C 0.0184(7) 0.6189(5) 0.2716(5) 0.0666(19) Uani 1 1 d .
H10 H 0.0319 0.6812 0.2542 0.080 Uiso 1 1 calc R
C12 C 0.3820(6) 0.9342(4) 0.2760(4) 0.0515(16) Uani 1 1 d .
C13 C 0.4036(6) 1.0218(4) 0.2371(5) 0.0623(18) Uani 1 1 d .
H13 H 0.4342 1.0826 0.2731 0.075 Uiso 1 1 calc R
C14 C 0.3768(7) 1.0125(5) 0.1424(5) 0.0629(18) Uani 1 1 d .
C15 C 0.3341(7) 0.9223(5) 0.0872(5) 0.0701(19) Uani 1 1 d .
H15 H 0.3202 0.9194 0.0235 0.084 Uiso 1 1 calc R
C16 C 0.3124(6) 0.8367(4) 0.1271(5) 0.0600(17) Uani 1 1 d .
H16 H 0.2813 0.7761 0.0909 0.072 Uiso 1 1 calc R
C17 C 0.3383(6) 0.8439(4) 0.2229(5) 0.0512(16) Uani 1 1 d .
C19 C 0.3489(6) 0.7938(4) 0.3633(5) 0.0522(17) Uani 1 1 d .
C22 C 0.1973(7) 0.7961(5) 0.5421(5) 0.0607(18) Uani 1 1 d .
C23 C 0.0730(7) 0.7333(5) 0.5069(5) 0.072(2) Uani 1 1 d .
H23 H 0.0701 0.6713 0.4784 0.086 Uiso 1 1 calc R
C24 C -0.0501(8) 0.7606(6) 0.5129(6) 0.081(2) Uani 1 1 d .
H24 H -0.1341 0.7175 0.4872 0.097 Uiso 1 1 calc R
C25 C -0.0474(9) 0.8509(7) 0.5567(6) 0.080(2) Uani 1 1 d .
C26 C 0.0782(10) 0.9125(6) 0.5921(7) 0.097(3) Uani 1 1 d .
H26 H 0.0819 0.9739 0.6221 0.116 Uiso 1 1 calc R
C27 C 0.2006(9) 0.8858(6) 0.5845(6) 0.083(2) Uani 1 1 d .
H27 H 0.2849 0.9294 0.6085 0.100 Uiso 1 1 calc R
C28 C -0.1803(9) 0.8812(7) 0.5625(7) 0.111(3) Uani 1 1 d .
H28A H -0.1726 0.9450 0.5441 0.167 Uiso 1 1 calc R
H28B H -0.1977 0.8827 0.6247 0.167 Uiso 1 1 calc R
H28C H -0.2552 0.8352 0.5225 0.167 Uiso 1 1 calc R
C32 C 0.6667(7) 0.7255(4) 0.1206(5) 0.0614(18) Uani 1 1 d .
C33 C 0.8035(7) 0.7805(5) 0.1360(6) 0.073(2) Uani 1 1 d .
H33 H 0.8535 0.7878 0.0879 0.088 Uiso 1 1 calc R
C34 C 0.8630(7) 0.8240(5) 0.2245(6) 0.0654(19) Uani 1 1 d .
C35 C 0.7898(7) 0.8130(5) 0.2957(6) 0.0682(19) Uani 1 1 d .
H35 H 0.8313 0.8439 0.3544 0.082 Uiso 1 1 calc R
C36 C 0.6550(7) 0.7567(5) 0.2815(6) 0.068(2) Uani 1 1 d .
H36 H 0.6071 0.7479 0.3305 0.082 Uiso 1 1 calc R
C37 C 0.5931(7) 0.7137(4) 0.1936(5) 0.0556(17) Uani 1 1 d .
C39 C 0.4259(7) 0.6247(4) 0.0787(5) 0.0542(17) Uani 1 1 d .
C42 C 0.1692(8) 0.6430(5) -0.0906(5) 0.0689(19) Uani 1 1 d .
C43 C 0.2394(9) 0.7182(6) -0.1301(6) 0.084(2) Uani 1 1 d .
H43 H 0.3261 0.7172 -0.1442 0.101 Uiso 1 1 calc R
C44 C 0.1836(11) 0.7950(7) -0.1490(6) 0.099(3) Uani 1 1 d .
H44 H 0.2318 0.8449 -0.1770 0.118 Uiso 1 1 calc R
C45 C 0.0571(13) 0.7987(7) -0.1269(7) 0.105(3) Uani 1 1 d .
C46 C -0.0141(10) 0.7217(9) -0.0870(7) 0.117(3) Uani 1 1 d .
H46 H -0.0999 0.7232 -0.0714 0.140 Uiso 1 1 calc R
C47 C 0.0413(9) 0.6433(7) -0.0703(6) 0.091(2) Uani 1 1 d .
H47 H -0.0081 0.5912 -0.0455 0.110 Uiso 1 1 calc R
C48 C -0.0021(13) 0.8878(8) -0.1458(9) 0.163(5) Uani 1 1 d .
H48A H -0.0487 0.9041 -0.0965 0.244 Uiso 1 1 calc R
H48B H -0.0662 0.8719 -0.2026 0.244 Uiso 1 1 calc R
H48C H 0.0720 0.9425 -0.1501 0.244 Uiso 1 1 calc R
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_publ_flag
N38 Cu1 N18 91.6(2) y
N38 Cu1 N2 163.7(2) y
N18 Cu1 N2 97.7(2) y
N38 Cu1 N1 95.6(2) y
N18 Cu1 N1 156.7(2) y
N2 Cu1 N1 81.0(2) y
N38 Cu1 N40 53.40(19) y
N18 Cu1 N40 115.06(19) y
N2 Cu1 N40 110.34(19) y
N1 Cu1 N40 86.72(19) y
N38 Cu1 N20 117.00(19) y
N18 Cu1 N20 52.14(18) y
N2 Cu1 N20 79.18(18) y
N1 Cu1 N20 105.26(18) y
N40 Cu1 N20 166.03(14) y
C12 S11 C19 88.8(3) ?
O21 S21 O22 116.5(3) ?
O21 S21 N20 113.3(3) ?
O22 S21 N20 106.8(3) ?
O21 S21 C22 106.2(3) ?
O22 S21 C22 107.3(3) ?
N20 S21 C22 106.2(3) ?
C32 S31 C39 89.4(3) ?
O41 S41 O42 117.5(3) ?
O41 S41 N40 107.5(3) ?
O42 S41 N40 113.0(3) ?
O41 S41 C42 107.9(3) ?
O42 S41 C42 106.7(3) ?
N40 S41 C42 103.3(3) ?
C5 N1 C1 120.0(5) ?
C5 N1 Cu1 114.6(4) ?
C1 N1 Cu1 125.4(4) ?
C10 N2 C6 117.7(5) ?
C10 N2 Cu1 127.1(4) ?
C6 N2 Cu1 115.2(4) ?
C19 N18 C17 111.8(5) ?
C19 N18 Cu1 115.2(4) ?
C17 N18 Cu1 130.7(4) ?
C19 N20 S21 121.1(4) ?
C19 N20 Cu1 71.8(4) ?
S21 N20 Cu1 166.9(3) ?
C39 N38 C37 112.5(6) ?
C39 N38 Cu1 114.3(4) ?
C37 N38 Cu1 132.6(5) ?
C39 N40 S41 122.5(5) ?
C39 N40 Cu1 73.4(4) ?
S41 N40 Cu1 160.7(3) ?
N1 C1 C2 121.9(7) ?
N1 C1 H1 119.0 ?
C2 C1 H1 119.0 ?
C3 C2 C1 118.0(7) ?
C3 C2 H2 121.0 ?
C1 C2 H2 121.0 ?
C4 C3 C2 120.8(7) ?
C4 C3 H3 119.6 ?
C2 C3 H3 119.6 ?
C3 C4 C5 120.0(7) ?
C3 C4 H4 120.0 ?
C5 C4 H4 120.0 ?
N1 C5 C4 119.2(7) ?
N1 C5 C6 114.7(6) ?
C4 C5 C6 126.0(7) ?
N2 C6 C7 120.9(6) ?
N2 C6 C5 114.1(6) ?
C7 C6 C5 125.0(6) ?
C8 C7 C6 120.0(6) ?
C8 C7 H7 120.0 ?
C6 C7 H7 120.0 ?
C9 C8 C7 119.3(7) ?
C9 C8 H8 120.4 ?
C7 C8 H8 120.4 ?
C8 C9 C10 118.4(7) ?
C8 C9 H9 120.8 ?
C10 C9 H9 120.8 ?
N2 C10 C9 123.7(6) ?
N2 C10 H10 118.2 ?
C9 C10 H10 118.2 ?
C17 C12 C13 122.2(6) ?
C17 C12 S11 111.1(5) ?
C13 C12 S11 126.7(5) ?
C14 C13 C12 116.1(6) ?
C14 C13 H13 121.9 ?
C12 C13 H13 121.9 ?
C13 C14 C15 122.8(6) ?
C13 C14 Cl14 119.0(5) ?
C15 C14 Cl14 118.2(6) ?
C16 C15 C14 120.1(7) ?
C16 C15 H15 119.9 ?
C14 C15 H15 119.9 ?
C15 C16 C17 118.3(6) ?
C15 C16 H16 120.8 ?
C17 C16 H16 120.8 ?
C12 C17 N18 114.6(6) ?
C12 C17 C16 120.4(6) ?
N18 C17 C16 125.0(6) ?
N18 C19 N20 119.9(5) ?
N18 C19 S11 113.7(5) ?
N20 C19 S11 126.3(5) ?
C27 C22 C23 119.2(7) ?
C27 C22 S21 122.1(6) ?
C23 C22 S21 118.7(6) ?
C22 C23 C24 120.9(7) ?
C22 C23 H23 119.5 ?
C24 C23 H23 119.5 ?
C25 C24 C23 120.1(7) ?
C25 C24 H24 120.0 ?
C23 C24 H24 120.0 ?
C26 C25 C24 118.0(7) ?
C26 C25 C28 121.7(8) ?
C24 C25 C28 120.3(8) ?
C25 C26 C27 121.8(8) ?
C25 C26 H26 119.1 ?
C27 C26 H26 119.1 ?
C22 C27 C26 120.0(7) ?
C22 C27 H27 120.0 ?
C26 C27 H27 120.0 ?
C25 C28 H28A 109.5 ?
C25 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C25 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C33 C32 C37 120.3(7) ?
C33 C32 S31 129.3(6) ?
C37 C32 S31 110.4(5) ?
C34 C33 C32 118.5(7) ?
C34 C33 H33 120.7 ?
C32 C33 H33 120.7 ?
C35 C34 C33 120.9(7) ?
C35 C34 Cl34 120.8(7) ?
C33 C34 Cl34 118.3(6) ?
C34 C35 C36 121.1(7) ?
C34 C35 H35 119.5 ?
C36 C35 H35 119.5 ?
C37 C36 C35 119.0(7) ?
C37 C36 H36 120.5 ?
C35 C36 H36 120.5 ?
C36 C37 C32 120.2(6) ?
C36 C37 N38 125.7(6) ?
C32 C37 N38 114.1(7) ?
N38 C39 N40 118.8(6) ?
N38 C39 S31 113.5(5) ?
N40 C39 S31 127.6(6) ?
C47 C42 C43 120.0(7) ?
C47 C42 S41 118.6(6) ?
C43 C42 S41 121.4(6) ?
C42 C43 C44 120.9(8) ?
C42 C43 H43 119.6 ?
C44 C43 H43 119.6 ?
C43 C44 C45 120.4(9) ?
C43 C44 H44 119.8 ?
C45 C44 H44 119.8 ?
C44 C45 C46 118.5(8) ?
C44 C45 C48 119.7(11) ?
C46 C45 C48 121.8(11) ?
C47 C46 C45 120.7(9) ?
C47 C46 H46 119.6 ?
C45 C46 H46 119.6 ?
C42 C47 C46 119.5(8) ?
C42 C47 H47 120.3 ?
C46 C47 H47 120.3 ?
C45 C48 H48A 109.5 ?
C45 C48 H48B 109.5 ?
H48A C48 H48B 109.5 ?
C45 C48 H48C 109.5 ?
H48A C48 H48C 109.5 ?
H48B C48 H48C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N38 1.957(5) y
Cu1 N18 1.975(5) y
Cu1 N2 1.977(5) y
Cu1 N1 1.991(5) y
Cu1 N40 2.848(6) y
Cu1 N20 2.929(5) y
Cl14 C14 1.747(6) ?
Cl34 C34 1.728(7) ?
S11 C12 1.746(7) ?
S11 C19 1.775(6) ?
S21 O21 1.445(5) ?
S21 O22 1.447(4) ?
S21 N20 1.592(6) ?
S21 C22 1.775(7) ?
S31 C32 1.751(7) ?
S31 C39 1.774(6) ?
S41 O41 1.438(5) ?
S41 O42 1.440(5) ?
S41 N40 1.582(6) ?
S41 C42 1.779(8) ?
N1 C5 1.339(7) ?
N1 C1 1.348(8) ?
N2 C10 1.333(8) ?
N2 C6 1.347(7) ?
N18 C19 1.334(8) ?
N18 C17 1.395(7) ?
N20 C19 1.345(8) ?
N38 C39 1.326(8) ?
N38 C37 1.399(8) ?
N40 C39 1.346(8) ?
C1 C2 1.372(9) ?
C1 H1 0.9300 ?
C2 C3 1.358(10) ?
C2 H2 0.9300 ?
C3 C4 1.351(10) ?
C3 H3 0.9300 ?
C4 C5 1.395(9) ?
C4 H4 0.9300 ?
C5 C6 1.469(9) ?
C6 C7 1.384(9) ?
C7 C8 1.376(9) ?
C7 H7 0.9300 ?
C8 C9 1.348(9) ?
C8 H8 0.9300 ?
C9 C10 1.385(9) ?
C9 H9 0.9300 ?
C10 H10 0.9300 ?
C12 C17 1.380(8) ?
C12 C13 1.405(8) ?
C13 C14 1.379(9) ?
C13 H13 0.9300 ?
C14 C15 1.392(9) ?
C15 C16 1.388(8) ?
C15 H15 0.9300 ?
C16 C17 1.396(9) ?
C16 H16 0.9300 ?
C22 C27 1.353(9) ?
C22 C23 1.361(9) ?
C23 C24 1.394(9) ?
C23 H23 0.9300 ?
C24 C25 1.371(10) ?
C24 H24 0.9300 ?
C25 C26 1.364(11) ?
C25 C28 1.509(10) ?
C26 C27 1.387(10) ?
C26 H26 0.9300 ?
C27 H27 0.9300 ?
C28 H28A 0.9600 ?
C28 H28B 0.9600 ?
C28 H28C 0.9600 ?
C32 C33 1.396(9) ?
C32 C37 1.397(9) ?
C33 C34 1.383(10) ?
C33 H33 0.9300 ?
C34 C35 1.369(10) ?
C35 C36 1.386(9) ?
C35 H35 0.9300 ?
C36 C37 1.379(10) ?
C36 H36 0.9300 ?
C42 C47 1.366(10) ?
C42 C43 1.369(10) ?
C43 C44 1.371(11) ?
C43 H43 0.9300 ?
C44 C45 1.371(12) ?
C44 H44 0.9300 ?
C45 C46 1.394(13) ?
C45 C48 1.549(12) ?
C46 C47 1.382(11) ?
C46 H46 0.9300 ?
C47 H47 0.9300 ?
C48 H48A 0.9600 ?
C48 H48B 0.9600 ?
C48 H48C 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
N38 Cu1 N1 C5 -170.0(5)
N18 Cu1 N1 C5 82.5(7)
N2 Cu1 N1 C5 -6.1(5)
N40 Cu1 N1 C5 -117.3(5)
N20 Cu1 N1 C5 70.0(5)
N38 Cu1 N1 C1 12.8(6)
N18 Cu1 N1 C1 -94.8(7)
N2 Cu1 N1 C1 176.7(6)
N40 Cu1 N1 C1 65.5(5)
N20 Cu1 N1 C1 -107.2(5)
N38 Cu1 N2 C10 -96.8(8)
N18 Cu1 N2 C10 27.4(6)
N1 Cu1 N2 C10 -176.1(6)
N40 Cu1 N2 C10 -93.0(6)
N20 Cu1 N2 C10 76.4(6)
N38 Cu1 N2 C6 84.4(8)
N18 Cu1 N2 C6 -151.4(5)
N1 Cu1 N2 C6 5.2(5)
N40 Cu1 N2 C6 88.3(5)
N20 Cu1 N2 C6 -102.4(5)
N38 Cu1 N18 C19 -117.2(4)
N2 Cu1 N18 C19 76.2(4)
N1 Cu1 N18 C19 -8.9(8)
N40 Cu1 N18 C19 -167.1(4)
N20 Cu1 N18 C19 6.3(4)
N38 Cu1 N18 C17 43.7(5)
N2 Cu1 N18 C17 -122.9(5)
N1 Cu1 N18 C17 152.0(5)
N40 Cu1 N18 C17 -6.1(6)
N20 Cu1 N18 C17 167.3(6)
O21 S21 N20 C19 -48.2(6)
O22 S21 N20 C19 -177.7(5)
C22 S21 N20 C19 68.0(5)
O21 S21 N20 Cu1 144.9(11)
O22 S21 N20 Cu1 15.4(13)
C22 S21 N20 Cu1 -98.9(12)
N38 Cu1 N20 C19 63.2(4)
N18 Cu1 N20 C19 -6.0(3)
N2 Cu1 N20 C19 -114.7(4)
N1 Cu1 N20 C19 167.8(3)
N40 Cu1 N20 C19 19.5(8)
N38 Cu1 N20 S21 -128.6(12)
N18 Cu1 N20 S21 162.2(13)
N2 Cu1 N20 S21 53.5(12)
N1 Cu1 N20 S21 -24.0(13)
N40 Cu1 N20 S21 -172.3(10)
N18 Cu1 N38 C39 -118.0(4)
N2 Cu1 N38 C39 7.0(9)
N1 Cu1 N38 C39 84.1(4)
N40 Cu1 N38 C39 2.4(4)
N20 Cu1 N38 C39 -165.6(4)
N18 Cu1 N38 C37 52.4(5)
N2 Cu1 N38 C37 177.4(6)
N1 Cu1 N38 C37 -105.5(5)
N40 Cu1 N38 C37 172.9(6)
N20 Cu1 N38 C37 4.8(6)
O41 S41 N40 C39 155.7(5)
O42 S41 N40 C39 24.5(6)
C42 S41 N40 C39 -90.3(5)
O41 S41 N40 Cu1 -61.7(9)
O42 S41 N40 Cu1 167.1(8)
C42 S41 N40 Cu1 52.3(10)
N38 Cu1 N40 C39 -2.3(3)
N18 Cu1 N40 C39 69.8(4)
N2 Cu1 N40 C39 179.1(3)
N1 Cu1 N40 C39 -101.8(4)
N20 Cu1 N40 C39 47.7(7)
N38 Cu1 N40 S41 -150.0(10)
N18 Cu1 N40 S41 -77.9(9)
N2 Cu1 N40 S41 31.4(9)
N1 Cu1 N40 S41 110.5(9)
N20 Cu1 N40 S41 -100.0(10)
C5 N1 C1 C2 -3.0(10)
Cu1 N1 C1 C2 174.1(6)
N1 C1 C2 C3 2.2(12)
C1 C2 C3 C4 0.3(13)
C2 C3 C4 C5 -1.9(13)
C1 N1 C5 C4 1.3(10)
Cu1 N1 C5 C4 -176.1(6)
C1 N1 C5 C6 -176.6(6)
Cu1 N1 C5 C6 6.0(7)
C3 C4 C5 N1 1.1(11)
C3 C4 C5 C6 178.8(7)
C10 N2 C6 C7 -2.5(9)
Cu1 N2 C6 C7 176.4(5)
C10 N2 C6 C5 177.7(6)
Cu1 N2 C6 C5 -3.4(7)
N1 C5 C6 N2 -1.7(9)
C4 C5 C6 N2 -179.5(7)
N1 C5 C6 C7 178.5(6)
C4 C5 C6 C7 0.7(12)
N2 C6 C7 C8 1.9(10)
C5 C6 C7 C8 -178.3(7)
C6 C7 C8 C9 0.0(11)
C7 C8 C9 C10 -1.2(11)
C6 N2 C10 C9 1.3(10)
Cu1 N2 C10 C9 -177.4(5)
C8 C9 C10 N2 0.6(11)
C19 S11 C12 C17 -1.2(4)
C19 S11 C12 C13 178.6(6)
C17 C12 C13 C14 0.8(9)
S11 C12 C13 C14 -179.0(5)
C12 C13 C14 C15 -1.6(10)
C12 C13 C14 Cl14 179.7(5)
C13 C14 C15 C16 2.2(11)
Cl14 C14 C15 C16 -179.2(5)
C14 C15 C16 C17 -1.8(10)
C13 C12 C17 N18 -178.2(5)
S11 C12 C17 N18 1.7(6)
C13 C12 C17 C16 -0.6(9)
S11 C12 C17 C16 179.2(5)
C19 N18 C17 C12 -1.3(7)
Cu1 N18 C17 C12 -162.7(4)
C19 N18 C17 C16 -178.7(5)
Cu1 N18 C17 C16 19.8(9)
C15 C16 C17 C12 1.1(9)
C15 C16 C17 N18 178.4(6)
C17 N18 C19 N20 -177.2(5)
Cu1 N18 C19 N20 -12.6(7)
C17 N18 C19 S11 0.3(6)
Cu1 N18 C19 S11 164.9(3)
S21 N20 C19 N18 -168.8(4)
Cu1 N20 C19 N18 8.1(5)
S21 N20 C19 S11 14.0(7)
Cu1 N20 C19 S11 -169.1(5)
C12 S11 C19 N18 0.5(5)
C12 S11 C19 N20 177.8(5)
O21 S21 C22 C27 -2.8(7)
O22 S21 C22 C27 122.4(6)
N20 S21 C22 C27 -123.7(6)
O21 S21 C22 C23 176.3(5)
O22 S21 C22 C23 -58.4(6)
N20 S21 C22 C23 55.5(6)
C27 C22 C23 C24 0.9(11)
S21 C22 C23 C24 -178.3(6)
C22 C23 C24 C25 -1.6(11)
C23 C24 C25 C26 1.0(12)
C23 C24 C25 C28 179.4(7)
C24 C25 C26 C27 0.2(13)
C28 C25 C26 C27 -178.2(8)
C23 C22 C27 C26 0.3(11)
S21 C22 C27 C26 179.5(6)
C25 C26 C27 C22 -0.9(13)
C39 S31 C32 C33 179.9(6)
C39 S31 C32 C37 1.2(5)
C37 C32 C33 C34 -1.0(9)
S31 C32 C33 C34 -179.6(5)
C32 C33 C34 C35 0.4(10)
C32 C33 C34 Cl34 179.3(5)
C33 C34 C35 C36 1.1(10)
Cl34 C34 C35 C36 -177.7(5)
C34 C35 C36 C37 -2.0(10)
C35 C36 C37 C32 1.3(9)
C35 C36 C37 N38 -179.8(5)
C33 C32 C37 C36 0.2(9)
S31 C32 C37 C36 179.0(5)
C33 C32 C37 N38 -178.8(5)
S31 C32 C37 N38 0.1(6)
C39 N38 C37 C36 179.3(6)
Cu1 N38 C37 C36 8.8(9)
C39 N38 C37 C32 -1.8(7)
Cu1 N38 C37 C32 -172.3(4)
C37 N38 C39 N40 -177.1(5)
Cu1 N38 C39 N40 -4.7(7)
C37 N38 C39 S31 2.7(6)
Cu1 N38 C39 S31 175.1(2)
S41 N40 C39 N38 171.0(4)
Cu1 N40 C39 N38 3.1(4)
S41 N40 C39 S31 -8.8(8)
Cu1 N40 C39 S31 -176.7(5)
C32 S31 C39 N38 -2.2(5)
C32 S31 C39 N40 177.5(6)
O41 S41 C42 C47 34.9(7)
O42 S41 C42 C47 162.0(6)
N40 S41 C42 C47 -78.7(6)
O41 S41 C42 C43 -146.2(6)
O42 S41 C42 C43 -19.0(7)
N40 S41 C42 C43 100.2(7)
C47 C42 C43 C44 0.6(12)
S41 C42 C43 C44 -178.3(6)
C42 C43 C44 C45 1.3(13)
C43 C44 C45 C46 -1.5(14)
C43 C44 C45 C48 177.9(9)
C44 C45 C46 C47 -0.2(15)
C48 C45 C46 C47 -179.6(9)
C43 C42 C47 C46 -2.3(12)
S41 C42 C47 C46 176.6(7)
C45 C46 C47 C42 2.1(14)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160282
