#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/29/7022967.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_7022967
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         'C40 H34 Cu N6 O4 S4'
_chemical_formula_sum            'C40 H34 Cu N6 O4 S4'
_chemical_formula_weight         854.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.953(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.234(5)
_cell_length_b                   16.908(5)
_cell_length_c                   22.099(5)
_cell_measurement_reflns_used    5532
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.076
_cell_measurement_theta_min      0.999
_cell_volume                     7738(3)
_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, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD2000
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10149
_diffrn_reflns_theta_full        89.23
_diffrn_reflns_theta_max         89.23
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    3.228
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light grey'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0518
_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)+(0.0944P)²+1.8348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1615
_reflns_number_gt                8328
_reflns_number_total             8852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50416f.txt
_cod_data_source_block           09acmg13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C 2/c'
_cod_database_code               7022967
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 0.03050(4) 0.2500 0.0594(3) Uani 1 2 d S
S11 S 0.15291(5) -0.10677(7) 0.40970(6) 0.0794(4) Uani 1 1 d .
S21 S 0.18810(5) -0.04142(7) 0.28950(6) 0.0764(4) Uani 1 1 d .
O21 O 0.23177(13) -0.09122(18) 0.34331(18) 0.0894(9) Uani 1 1 d .
O22 O 0.18383(14) -0.0533(2) 0.22308(17) 0.1014(11) Uani 1 1 d .
N1 N -0.04565(15) 0.1220(2) 0.18711(18) 0.0661(9) Uani 1 1 d .
N18 N 0.04310(14) -0.04762(17) 0.32313(16) 0.0606(8) Uani 1 1 d .
N20 N 0.11580(14) -0.0443(2) 0.28027(18) 0.0714(9) Uani 1 1 d .
C1 C -0.0935(2) 0.1176(3) 0.1239(2) 0.0753(12) Uani 1 1 d .
H1 H -0.1077 0.0679 0.1051 0.090 Uiso 1 1 d R
C2 C -0.1229(2) 0.1835(3) 0.0851(2) 0.0831(13) Uani 1 1 d .
H2 H -0.1564 0.1782 0.0414 0.100 Uiso 1 1 d R
C3 C -0.1016(3) 0.2567(3) 0.1125(3) 0.0887(15) Uani 1 1 d .
H3 H -0.1201 0.3021 0.0873 0.106 Uiso 1 1 d R
C4 C -0.0527(2) 0.2629(3) 0.1777(3) 0.0829(14) Uani 1 1 d .
H4 H -0.0380 0.3124 0.1968 0.099 Uiso 1 1 d R
C5 C -0.02548(18) 0.1951(3) 0.2146(2) 0.0687(11) Uani 1 1 d .
C12 C 0.08949(19) -0.1051(2) 0.4314(2) 0.0689(11) Uani 1 1 d .
C13 C 0.0880(2) -0.1319(3) 0.4898(2) 0.0817(13) Uani 1 1 d .
H13 H 0.1249 -0.1543 0.5243 0.098 Uiso 1 1 d R
C14 C 0.0325(2) -0.1259(3) 0.4974(2) 0.0791(12) Uani 1 1 d .
C15 C -0.0230(2) -0.0919(3) 0.4455(2) 0.0729(11) Uani 1 1 d .
C16 C -0.02149(19) -0.0642(2) 0.3866(2) 0.0666(10) Uani 1 1 d .
H16 H -0.0580 -0.0409 0.3525 0.080 Uiso 1 1 d R
C17 C 0.03432(18) -0.0715(2) 0.3791(2) 0.0607(9) Uani 1 1 d .
C19 C 0.10253(18) -0.0635(2) 0.3307(2) 0.0643(10) Uani 1 1 d .
C22 C 0.21012(19) 0.0571(3) 0.3126(2) 0.0695(11) Uani 1 1 d .
C23 C 0.1810(3) 0.1152(4) 0.2649(3) 0.0986(15) Uani 1 1 d .
H23 H 0.1528 0.1012 0.2205 0.118 Uiso 1 1 d R
C24 C 0.1928(3) 0.1913(4) 0.2815(4) 0.1154(19) Uani 1 1 d .
H24 H 0.1720 0.2298 0.2488 0.138 Uiso 1 1 d R
C25 C 0.2349(3) 0.2136(3) 0.3460(4) 0.1006(17) Uani 1 1 d .
H25 H 0.2434 0.2668 0.3570 0.121 Uiso 1 1 d R
C26 C 0.2647(2) 0.1562(3) 0.3945(3) 0.0950(15) Uani 1 1 d .
H26 H 0.2934 0.1708 0.4385 0.114 Uiso 1 1 d R
C27 C 0.2524(2) 0.0770(3) 0.3782(3) 0.0783(12) Uani 1 1 d .
H27 H 0.2723 0.0382 0.4108 0.094 Uiso 1 1 d R
C28 C 0.0322(3) -0.1562(3) 0.5617(3) 0.1078(17) Uani 1 1 d .
H28A H 0.0749 -0.1727 0.5931 0.162 Uiso 1 1 d R
H28B H 0.0031 -0.2002 0.5510 0.162 Uiso 1 1 d R
H28C H 0.0183 -0.1148 0.5818 0.162 Uiso 1 1 d R
C29 C -0.0849(2) -0.0850(3) 0.4516(3) 0.0948(15) Uani 1 1 d .
H29A H -0.1168 -0.0584 0.4124 0.142 Uiso 1 1 d R
H29B H -0.0771 -0.0552 0.4916 0.142 Uiso 1 1 d R
H29C H -0.1001 -0.1368 0.4548 0.142 Uiso 1 1 d R
Cu2 Cu 0.5000 0.02703(4) 0.2500 0.0599(3) Uani 1 2 d S
S31 S 0.33608(5) -0.09833(7) 0.25216(6) 0.0741(3) Uani 1 1 d .
S41 S 0.31007(5) -0.04265(7) 0.09976(6) 0.0793(4) Uani 1 1 d .
O41 O 0.26466(14) -0.09315(18) 0.10955(18) 0.0952(10) Uani 1 1 d .
O42 O 0.31767(16) -0.0554(2) 0.03977(17) 0.1094(12) Uani 1 1 d .
N2 N 0.54445(15) 0.11908(19) 0.22927(16) 0.0653(8) Uani 1 1 d .
N38 N 0.45081(14) -0.05045(18) 0.27551(16) 0.0600(8) Uani 1 1 d .
N40 N 0.38091(15) -0.0448(2) 0.16185(19) 0.0739(10) Uani 1 1 d .
C6 C 0.52530(18) 0.1922(2) 0.2383(2) 0.0662(10) Uani 1 1 d .
C7 C 0.5518(2) 0.2601(3) 0.2269(2) 0.0837(13) Uani 1 1 d .
H7 H 0.5376 0.3094 0.2332 0.100 Uiso 1 1 d R
C8 C 0.5992(2) 0.2545(3) 0.2060(2) 0.0860(13) Uani 1 1 d .
H8 H 0.6171 0.2997 0.1975 0.103 Uiso 1 1 d R
C9 C 0.6194(2) 0.1814(3) 0.1982(2) 0.0823(13) Uani 1 1 d .
H9 H 0.6522 0.1762 0.1853 0.099 Uiso 1 1 d R
C10 C 0.5910(2) 0.1151(3) 0.2094(2) 0.0771(12) Uani 1 1 d .
H10 H 0.6048 0.0655 0.2030 0.092 Uiso 1 1 d R
C32 C 0.39689(18) -0.1000(2) 0.3353(2) 0.0665(11) Uani 1 1 d .
C33 C 0.3941(2) -0.1241(2) 0.3940(2) 0.0753(12) Uani 1 1 d .
H33 H 0.3553 -0.1420 0.3917 0.090 Uiso 1 1 d R
C34 C 0.4485(2) -0.1217(3) 0.4554(2) 0.0758(12) Uani 1 1 d .
C35 C 0.5074(2) -0.0946(2) 0.4591(2) 0.0714(11) Uani 1 1 d .
C36 C 0.50992(18) -0.0704(2) 0.4003(2) 0.0654(10) Uani 1 1 d .
H36 H 0.5487 -0.0525 0.4025 0.078 Uiso 1 1 d R
C37 C 0.45535(18) -0.0726(2) 0.3386(2) 0.0603(10) Uani 1 1 d .
C39 C 0.39197(18) -0.0624(2) 0.2251(2) 0.0650(10) Uani 1 1 d .
C42 C 0.28691(19) 0.0555(3) 0.1004(2) 0.0703(11) Uani 1 1 d .
C43 C 0.2538(2) 0.0781(3) 0.1355(2) 0.0846(13) Uani 1 1 d .
H43 H 0.2386 0.0406 0.1556 0.102 Uiso 1 1 d R
C44 C 0.2434(2) 0.1592(4) 0.1405(3) 0.0998(16) Uani 1 1 d .
H44 H 0.2208 0.1763 0.1637 0.120 Uiso 1 1 d R
C45 C 0.2669(3) 0.2129(3) 0.1109(3) 0.1094(18) Uani 1 1 d .
H45 H 0.2623 0.2668 0.1159 0.131 Uiso 1 1 d R
C46 C 0.2965(3) 0.1876(4) 0.0744(4) 0.137(2) Uani 1 1 d .
H46 H 0.3098 0.2244 0.0520 0.164 Uiso 1 1 d R
C47 C 0.3073(3) 0.1108(3) 0.0695(3) 0.1094(18) Uani 1 1 d .
H47 H 0.3288 0.0950 0.0450 0.131 Uiso 1 1 d R
C48 C 0.4448(3) -0.1478(3) 0.5193(3) 0.1011(16) Uani 1 1 d .
H48A H 0.4766 -0.1880 0.5418 0.152 Uiso 1 1 d R
H48B H 0.4026 -0.1686 0.5074 0.152 Uiso 1 1 d R
H48C H 0.4529 -0.1033 0.5491 0.152 Uiso 1 1 d R
C49 C 0.5676(2) -0.0929(3) 0.5256(2) 0.0944(15) Uani 1 1 d .
H49A H 0.5608 -0.0599 0.5570 0.142 Uiso 1 1 d R
H49B H 0.6027 -0.0723 0.5187 0.142 Uiso 1 1 d R
H49C H 0.5778 -0.1456 0.5435 0.142 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N18 Cu1 N18 95.94(18) 2 . y
N18 Cu1 N1 170.28(13) 2 2 y
N18 Cu1 N1 92.04(14) . 2 y
N18 Cu1 N1 92.04(14) 2 . y
N18 Cu1 N1 170.28(13) . . y
N1 Cu1 N1 80.6(2) 2 . y
N18 Cu1 N20 54.47(11) 2 2 y
N18 Cu1 N20 88.21(11) . 2 y
N1 Cu1 N20 131.58(11) 2 2 y
N1 Cu1 N20 91.94(12) . 2 y
N18 Cu1 N20 88.21(11) 2 . y
N18 Cu1 N20 54.47(11) . . y
N1 Cu1 N20 91.94(12) 2 . y
N1 Cu1 N20 131.58(11) . . y
N20 Cu1 N20 125.58(14) 2 . y
N18 Cu1 Cu2 97.64(8) 2 . ?
N18 Cu1 Cu2 81.97(8) . . ?
N1 Cu1 Cu2 77.96(8) 2 . ?
N1 Cu1 Cu2 102.49(8) . . ?
N20 Cu1 Cu2 149.37(7) 2 . ?
N20 Cu1 Cu2 30.10(7) . . ?
C12 S11 C19 90.04(18) . . ?
O21 S21 O22 117.3(2) . . ?
O21 S21 N20 113.28(18) . . ?
O22 S21 N20 106.44(18) . . ?
O21 S21 C22 108.3(2) . . ?
O22 S21 C22 107.8(2) . . ?
N20 S21 C22 102.59(18) . . ?
C1 N1 C5 118.1(4) . . ?
C1 N1 Cu1 127.1(3) . . ?
C5 N1 Cu1 114.8(3) . . ?
C19 N18 C17 112.7(3) . . ?
C19 N18 Cu1 110.4(3) . . ?
C17 N18 Cu1 133.9(2) . . ?
C19 N20 S21 122.1(3) . . ?
C19 N20 Cu1 75.2(2) . . ?
S21 N20 Cu1 150.1(2) . . ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C5 114.9(2) . 2 ?
C4 C5 C5 124.0(3) . 2 ?
C13 C12 C17 120.2(4) . . ?
C13 C12 S11 129.2(3) . . ?
C17 C12 S11 110.5(3) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 C28 119.5(4) . . ?
C15 C14 C28 120.8(4) . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 C29 119.0(4) . . ?
C14 C15 C29 121.3(4) . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 N18 126.9(3) . . ?
C16 C17 C12 119.5(4) . . ?
N18 C17 C12 113.6(3) . . ?
N20 C19 N18 117.7(4) . . ?
N20 C19 S11 129.2(3) . . ?
N18 C19 S11 113.1(3) . . ?
C27 C22 C23 120.1(5) . . ?
C27 C22 S21 121.1(3) . . ?
C23 C22 S21 118.7(4) . . ?
C24 C23 C22 120.7(6) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 121.0(6) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 119.1(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 120.5(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 118.6(5) . . ?
C22 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C14 C28 H28A 109.5 . . ?
C14 C28 H28B 109.4 . . ?
H28A C28 H28B 109.5 . . ?
C14 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C29 H29A 109.5 . . ?
C15 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C15 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N38 Cu2 N38 97.20(17) . 2_655 y
N38 Cu2 N2 171.33(13) . . y
N38 Cu2 N2 91.41(13) 2_655 . y
N38 Cu2 N2 91.41(13) . 2_655 y
N38 Cu2 N2 171.33(13) 2_655 2_655 y
N2 Cu2 N2 80.00(19) . 2_655 y
N38 Cu2 N40 53.35(12) . . y
N38 Cu2 N40 91.75(11) 2_655 . y
N2 Cu2 N40 127.64(12) . . y
N2 Cu2 N40 92.60(11) 2_655 . y
N38 Cu2 N40 91.75(11) . 2_655 y
N38 Cu2 N40 53.35(12) 2_655 2_655 y
N2 Cu2 N40 92.60(11) . 2_655 y
N2 Cu2 N40 127.64(12) 2_655 2_655 y
N40 Cu2 N40 129.29(14) . 2_655 y
N38 Cu2 Cu1 45.37(8) . . ?
N38 Cu2 Cu1 135.17(8) 2_655 . ?
N2 Cu2 Cu1 127.35(9) . . ?
N2 Cu2 Cu1 52.09(9) 2_655 . ?
N40 Cu2 Cu1 48.52(7) . . ?
N40 Cu2 Cu1 131.81(7) 2_655 . ?
C32 S31 C39 89.64(19) . . ?
O42 S41 O41 117.0(2) . . ?
O42 S41 N40 106.32(19) . . ?
O41 S41 N40 113.31(19) . . ?
O42 S41 C42 108.5(2) . . ?
O41 S41 C42 108.12(19) . . ?
N40 S41 C42 102.48(19) . . ?
C10 N2 C6 117.4(3) . . ?
C10 N2 Cu2 127.1(3) . . ?
C6 N2 Cu2 115.5(2) . . ?
C39 N38 C37 112.2(3) . . ?
C39 N38 Cu2 111.6(3) . . ?
C37 N38 Cu2 131.9(3) . . ?
C39 N40 S41 122.6(3) . . ?
C39 N40 Cu2 73.2(2) . . ?
S41 N40 Cu2 152.4(2) . . ?
N2 C6 C7 121.8(4) . . ?
N2 C6 C6 114.5(2) . 2_655 ?
C7 C6 C6 123.7(3) . 2_655 ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 122.7(4) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C33 C32 C37 120.0(4) . . ?
C33 C32 S31 129.3(3) . . ?
C37 C32 S31 110.7(3) . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 C48 119.7(4) . . ?
C35 C34 C48 120.2(4) . . ?
C36 C35 C34 119.5(4) . . ?
C36 C35 C49 119.7(4) . . ?
C34 C35 C49 120.7(4) . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 N38 126.7(3) . . ?
C36 C37 C32 119.6(4) . . ?
N38 C37 C32 113.7(3) . . ?
N38 C39 N40 118.7(4) . . ?
N38 C39 S31 113.7(3) . . ?
N40 C39 S31 127.5(3) . . ?
C47 C42 C43 120.2(5) . . ?
C47 C42 S41 118.1(4) . . ?
C43 C42 S41 121.5(3) . . ?
C42 C43 C44 118.4(5) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C45 C44 C43 119.4(5) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C46 C45 C44 119.9(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C47 C46 C45 121.5(6) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.2 . . ?
C46 C47 C42 120.5(6) . . ?
C46 C47 H47 119.7 . . ?
C42 C47 H47 119.7 . . ?
C34 C48 H48A 109.5 . . ?
C34 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C34 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C35 C49 H49A 109.5 . . ?
C35 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C35 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
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 N18 1.973(3) 2 y
Cu1 N18 1.973(3) . y
Cu1 N1 2.028(3) 2 y
Cu1 N1 2.028(3) . y
Cu1 N20 2.767(3) 2 y
Cu1 N20 2.767(3) . y
Cu1 Cu2 11.617(3) . y
S11 C12 1.744(4) . ?
S11 C19 1.760(4) . ?
S21 O21 1.435(3) . ?
S21 O22 1.440(3) . ?
S21 N20 1.598(3) . ?
S21 C22 1.749(5) . ?
N1 C1 1.336(5) . ?
N1 C5 1.364(5) . ?
N18 C19 1.341(4) . ?
N18 C17 1.400(5) . ?
N20 C19 1.325(5) . ?
C1 C2 1.384(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9300 . ?
C5 C5 1.473(8) 2 ?
C12 C13 1.383(6) . ?
C12 C17 1.400(5) . ?
C13 C14 1.378(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.402(6) . ?
C14 C28 1.514(6) . ?
C15 C16 1.397(5) . ?
C15 C29 1.509(6) . ?
C16 C17 1.386(5) . ?
C16 H16 0.9300 . ?
C22 C27 1.374(6) . ?
C22 C23 1.374(6) . ?
C23 C24 1.332(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
Cu2 N38 1.981(3) . y
Cu2 N38 1.981(3) 2_655 y
Cu2 N2 2.032(3) . y
Cu2 N2 2.032(3) 2_655 y
Cu2 N40 2.835(3) . y
Cu2 N40 2.835(3) 2_655 y
S31 C32 1.737(4) . ?
S31 C39 1.766(4) . ?
S41 O42 1.431(3) . ?
S41 O41 1.448(3) . ?
S41 N40 1.595(3) . ?
S41 C42 1.746(4) . ?
N2 C10 1.341(5) . ?
N2 C6 1.360(5) . ?
N38 C39 1.331(5) . ?
N38 C37 1.400(5) . ?
N40 C39 1.335(5) . ?
C6 C7 1.378(5) . ?
C6 C6 1.483(7) 2_655 ?
C7 C8 1.377(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.360(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C32 C33 1.389(5) . ?
C32 C37 1.405(5) . ?
C33 C34 1.373(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.411(6) . ?
C34 C48 1.518(6) . ?
C35 C36 1.389(5) . ?
C35 C49 1.501(6) . ?
C36 C37 1.379(5) . ?
C36 H36 0.9300 . ?
C42 C47 1.363(6) . ?
C42 C43 1.372(6) . ?
C43 C44 1.406(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.369(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.346(8) . ?
C45 H45 0.9300 . ?
C46 C47 1.335(8) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 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_1
_geom_torsion_site_symmetry_4
N18 Cu1 N1 C1 8.7(3) 2 .
N18 Cu1 N1 C1 -136.5(7) . .
N1 Cu1 N1 C1 -177.7(4) 2 .
N20 Cu1 N1 C1 -45.8(3) 2 .
N20 Cu1 N1 C1 98.1(3) . .
Cu2 Cu1 N1 C1 107.0(3) . .
N18 Cu1 N1 C5 -173.4(2) 2 .
N18 Cu1 N1 C5 41.4(8) . .
N1 Cu1 N1 C5 0.21(18) 2 .
N20 Cu1 N1 C5 132.1(2) 2 .
N20 Cu1 N1 C5 -84.0(3) . .
Cu2 Cu1 N1 C5 -75.1(2) . .
N18 Cu1 N18 C19 92.7(3) 2 .
N1 Cu1 N18 C19 -81.8(3) 2 .
N1 Cu1 N18 C19 -122.3(7) . .
N20 Cu1 N18 C19 146.7(3) 2 .
N20 Cu1 N18 C19 9.2(2) . .
Cu2 Cu1 N18 C19 -4.2(2) . .
N18 Cu1 N18 C17 -109.2(4) 2 .
N1 Cu1 N18 C17 76.4(3) 2 .
N1 Cu1 N18 C17 35.9(9) . .
N20 Cu1 N18 C17 -55.2(3) 2 .
N20 Cu1 N18 C17 167.3(4) . .
Cu2 Cu1 N18 C17 153.9(3) . .
O21 S21 N20 C19 25.0(4) . .
O22 S21 N20 C19 155.4(4) . .
C22 S21 N20 C19 -91.4(4) . .
O21 S21 N20 Cu1 144.2(4) . .
O22 S21 N20 Cu1 -85.4(4) . .
C22 S21 N20 Cu1 27.7(4) . .
N18 Cu1 N20 C19 -107.6(2) 2 .
N18 Cu1 N20 C19 -9.0(2) . .
N1 Cu1 N20 C19 82.1(2) 2 .
N1 Cu1 N20 C19 161.3(2) . .
N20 Cu1 N20 C19 -65.1(2) 2 .
Cu2 Cu1 N20 C19 143.8(3) . .
N18 Cu1 N20 S21 122.3(4) 2 .
N18 Cu1 N20 S21 -139.1(4) . .
N1 Cu1 N20 S21 -48.0(4) 2 .
N1 Cu1 N20 S21 31.2(5) . .
N20 Cu1 N20 S21 164.8(4) 2 .
Cu2 Cu1 N20 S21 13.7(3) . .
C5 N1 C1 C2 0.7(5) . .
Cu1 N1 C1 C2 178.5(3) . .
N1 C1 C2 C3 0.6(6) . .
C1 C2 C3 C4 -1.0(6) . .
C2 C3 C4 C5 0.2(6) . .
C1 N1 C5 C4 -1.5(5) . .
Cu1 N1 C5 C4 -179.6(3) . .
C1 N1 C5 C5 177.5(4) . 2
Cu1 N1 C5 C5 -0.6(5) . 2
C3 C4 C5 N1 1.1(6) . .
C3 C4 C5 C5 -177.8(4) . 2
C19 S11 C12 C13 178.7(4) . .
C19 S11 C12 C17 -0.8(3) . .
C17 C12 C13 C14 -0.1(7) . .
S11 C12 C13 C14 -179.5(4) . .
C12 C13 C14 C15 -0.2(7) . .
C12 C13 C14 C28 179.6(4) . .
C13 C14 C15 C16 -0.3(7) . .
C28 C14 C15 C16 179.9(4) . .
C13 C14 C15 C29 179.4(4) . .
C28 C14 C15 C29 -0.4(7) . .
C14 C15 C16 C17 1.1(6) . .
C29 C15 C16 C17 -178.6(4) . .
C15 C16 C17 N18 179.2(4) . .
C15 C16 C17 C12 -1.4(6) . .
C19 N18 C17 C16 -179.3(4) . .
Cu1 N18 C17 C16 23.0(6) . .
C19 N18 C17 C12 1.3(5) . .
Cu1 N18 C17 C12 -156.5(3) . .
C13 C12 C17 C16 0.9(6) . .
S11 C12 C17 C16 -179.6(3) . .
C13 C12 C17 N18 -179.6(4) . .
S11 C12 C17 N18 -0.1(4) . .
S21 N20 C19 N18 165.5(3) . .
Cu1 N20 C19 N18 12.2(3) . .
S21 N20 C19 S11 -13.3(6) . .
Cu1 N20 C19 S11 -166.6(4) . .
C17 N18 C19 N20 179.1(3) . .
Cu1 N18 C19 N20 -17.8(4) . .
C17 N18 C19 S11 -1.9(4) . .
Cu1 N18 C19 S11 161.16(18) . .
C12 S11 C19 N20 -179.6(4) . .
C12 S11 C19 N18 1.6(3) . .
O21 S21 C22 C27 -13.5(4) . .
O22 S21 C22 C27 -141.4(3) . .
N20 S21 C22 C27 106.5(3) . .
O21 S21 C22 C23 170.8(3) . .
O22 S21 C22 C23 42.9(4) . .
N20 S21 C22 C23 -69.2(4) . .
C27 C22 C23 C24 -0.6(7) . .
S21 C22 C23 C24 175.1(4) . .
C22 C23 C24 C25 1.2(9) . .
C23 C24 C25 C26 -0.9(9) . .
C24 C25 C26 C27 0.2(8) . .
C23 C22 C27 C26 -0.1(6) . .
S21 C22 C27 C26 -175.8(3) . .
C25 C26 C27 C22 0.3(7) . .
N18 Cu1 Cu2 N38 -68.34(16) 2 .
N18 Cu1 Cu2 N38 26.63(16) . .
N1 Cu1 Cu2 N38 120.46(17) 2 .
N1 Cu1 Cu2 N38 -162.16(17) . .
N20 Cu1 Cu2 N38 -45.92(19) 2 .
N20 Cu1 Cu2 N38 4.56(19) . .
N18 Cu1 Cu2 N38 -26.36(16) 2 2_655
N18 Cu1 Cu2 N38 68.61(16) . 2_655
N1 Cu1 Cu2 N38 162.44(17) 2 2_655
N1 Cu1 Cu2 N38 -120.18(17) . 2_655
N20 Cu1 Cu2 N38 -3.94(19) 2 2_655
N20 Cu1 Cu2 N38 46.5(2) . 2_655
N18 Cu1 Cu2 N2 117.90(14) 2 .
N18 Cu1 Cu2 N2 -147.13(14) . .
N1 Cu1 Cu2 N2 -53.30(16) 2 .
N1 Cu1 Cu2 N2 24.09(15) . .
N20 Cu1 Cu2 N2 140.33(19) 2 .
N20 Cu1 Cu2 N2 -169.19(18) . .
N18 Cu1 Cu2 N2 147.30(15) 2 2_655
N18 Cu1 Cu2 N2 -117.73(14) . 2_655
N1 Cu1 Cu2 N2 -23.89(15) 2 2_655
N1 Cu1 Cu2 N2 53.49(16) . 2_655
N20 Cu1 Cu2 N2 169.73(18) 2 2_655
N20 Cu1 Cu2 N2 -139.79(19) . 2_655
N18 Cu1 Cu2 N40 7.37(13) 2 .
N18 Cu1 Cu2 N40 102.34(14) . .
N1 Cu1 Cu2 N40 -163.83(14) 2 .
N1 Cu1 Cu2 N40 -86.44(14) . .
N20 Cu1 Cu2 N40 29.80(17) 2 .
N20 Cu1 Cu2 N40 80.28(18) . .
N18 Cu1 Cu2 N40 -102.70(14) 2 2_655
N18 Cu1 Cu2 N40 -7.74(13) . 2_655
N1 Cu1 Cu2 N40 86.10(15) 2 2_655
N1 Cu1 Cu2 N40 163.48(14) . 2_655
N20 Cu1 Cu2 N40 -80.28(18) 2 2_655
N20 Cu1 Cu2 N40 -29.80(17) . 2_655
N38 Cu2 N2 C10 170.7(7) . .
N38 Cu2 N2 C10 -2.7(3) 2_655 .
N2 Cu2 N2 C10 178.4(4) 2_655 .
N40 Cu2 N2 C10 -96.0(3) . .
N40 Cu2 N2 C10 50.6(3) 2_655 .
Cu1 Cu2 N2 C10 -158.4(3) . .
N38 Cu2 N2 C6 -7.7(10) . .
N38 Cu2 N2 C6 178.9(3) 2_655 .
N2 Cu2 N2 C6 0.1(2) 2_655 .
N40 Cu2 N2 C6 85.6(3) . .
N40 Cu2 N2 C6 -127.7(3) 2_655 .
Cu1 Cu2 N2 C6 23.2(3) . .
N38 Cu2 N38 C39 -97.5(3) 2_655 .
N2 Cu2 N38 C39 89.1(9) . .
N2 Cu2 N38 C39 81.5(3) 2_655 .
N40 Cu2 N38 C39 -10.7(2) . .
N40 Cu2 N38 C39 -150.8(3) 2_655 .
Cu1 Cu2 N38 C39 54.1(2) . .
N38 Cu2 N38 C37 108.1(3) 2_655 .
N2 Cu2 N38 C37 -65.3(9) . .
N2 Cu2 N38 C37 -72.9(3) 2_655 .
N40 Cu2 N38 C37 -165.1(4) . .
N40 Cu2 N38 C37 54.8(3) 2_655 .
Cu1 Cu2 N38 C37 -100.3(3) . .
O42 S41 N40 C39 -156.1(4) . .
O41 S41 N40 C39 -26.2(4) . .
C42 S41 N40 C39 90.1(4) . .
O42 S41 N40 Cu2 84.8(4) . .
O41 S41 N40 Cu2 -145.2(4) . .
C42 S41 N40 Cu2 -29.0(4) . .
N38 Cu2 N40 C39 10.4(2) . .
N38 Cu2 N40 C39 108.1(2) 2_655 .
N2 Cu2 N40 C39 -158.8(2) . .
N2 Cu2 N40 C39 -79.4(2) 2_655 .
N40 Cu2 N40 C39 66.4(2) 2_655 .
Cu1 Cu2 N40 C39 -48.9(2) . .
N38 Cu2 N40 S41 140.2(5) . .
N38 Cu2 N40 S41 -122.2(4) 2_655 .
N2 Cu2 N40 S41 -29.0(5) . .
N2 Cu2 N40 S41 50.3(4) 2_655 .
N40 Cu2 N40 S41 -163.9(4) 2_655 .
Cu1 Cu2 N40 S41 80.9(4) . .
C10 N2 C6 C7 0.8(6) . .
Cu2 N2 C6 C7 179.3(3) . .
C10 N2 C6 C6 -178.7(4) . 2_655
Cu2 N2 C6 C6 -0.2(5) . 2_655
N2 C6 C7 C8 -0.4(6) . .
C6 C6 C7 C8 179.1(5) 2_655 .
C6 C7 C8 C9 -0.9(7) . .
C7 C8 C9 C10 1.6(7) . .
C6 N2 C10 C9 0.0(6) . .
Cu2 N2 C10 C9 -178.3(3) . .
C8 C9 C10 N2 -1.2(7) . .
C39 S31 C32 C33 -178.7(4) . .
C39 S31 C32 C37 0.9(3) . .
C37 C32 C33 C34 -0.3(6) . .
S31 C32 C33 C34 179.2(3) . .
C32 C33 C34 C35 0.1(6) . .
C32 C33 C34 C48 179.7(4) . .
C33 C34 C35 C36 0.1(6) . .
C48 C34 C35 C36 -179.6(4) . .
C33 C34 C35 C49 -178.8(4) . .
C48 C34 C35 C49 1.5(6) . .
C34 C35 C36 C37 0.0(6) . .
C49 C35 C36 C37 179.0(4) . .
C35 C36 C37 N38 -179.8(4) . .
C35 C36 C37 C32 -0.3(6) . .
C39 N38 C37 C36 177.6(4) . .
Cu2 N38 C37 C36 -28.2(6) . .
C39 N38 C37 C32 -1.9(5) . .
Cu2 N38 C37 C32 152.3(3) . .
C33 C32 C37 C36 0.5(6) . .
S31 C32 C37 C36 -179.2(3) . .
C33 C32 C37 N38 180.0(3) . .
S31 C32 C37 N38 0.4(4) . .
C37 N38 C39 N40 -179.2(3) . .
Cu2 N38 C39 N40 21.2(4) . .
C37 N38 C39 S31 2.6(4) . .
Cu2 N38 C39 S31 -157.01(18) . .
S41 N40 C39 N38 -169.2(3) . .
Cu2 N40 C39 N38 -14.2(3) . .
S41 N40 C39 S31 8.8(5) . .
Cu2 N40 C39 S31 163.7(4) . .
C32 S31 C39 N38 -2.1(3) . .
C32 S31 C39 N40 179.9(4) . .
O42 S41 C42 C47 -29.7(5) . .
O41 S41 C42 C47 -157.6(4) . .
N40 S41 C42 C47 82.5(4) . .
O42 S41 C42 C43 155.7(4) . .
O41 S41 C42 C43 27.8(4) . .
N40 S41 C42 C43 -92.1(4) . .
C47 C42 C43 C44 -1.9(7) . .
S41 C42 C43 C44 172.6(4) . .
C42 C43 C44 C45 -0.5(7) . .
C43 C44 C45 C46 3.5(9) . .
C44 C45 C46 C47 -4.1(11) . .
C45 C46 C47 C42 1.6(11) . .
C43 C42 C47 C46 1.5(9) . .
S41 C42 C47 C46 -173.2(5) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160284
