#------------------------------------------------------------------------------
#$Date: 2026-04-11 03:46:46 +0200 (Sat 11 de Apr de 2026) $
#$Revision: 305516 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/18/7251875.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_7251875
loop_
_publ_author_name
'Oladipo, Segun D.'
'Adeleke, Adesola A.'
'Olofisan, Kolawole A.'
'Omondi, Bernard'
'Luckay, Robert C.'
_publ_section_title
;
 DNA/BSA binding, antidiabetic and antioxidant studies of copper(ii)
 complexes derived from ONO-tridentate Schiff bases and diimines as
 auxiliary ligands
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              18709
_journal_page_last               18723
_journal_paper_doi               10.1039/D6RA01650B
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C31 H22 Cu N4 O4, C H2 Cl2'
_chemical_formula_sum            'C32 H24 Cl2 Cu N4 O4'
_chemical_formula_weight         662.99
_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
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   none
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2026-02-11 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                93.220(16)
_cell_angle_beta                 103.676(15)
_cell_angle_gamma                103.705(16)
_cell_formula_units_Z            2
_cell_length_a                   7.418(4)
_cell_length_b                   13.351(7)
_cell_length_c                   15.437(8)
_cell_measurement_reflns_used    4633
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.09
_cell_measurement_theta_min      2.21
_cell_volume                     1433.0(13)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics
'X-Seed (Barbour, 2020; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29441
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.582
_diffrn_reflns_theta_min         1.581
_diffrn_source                   'microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       plate
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5874
_refine_ls_number_restraints     718
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0932P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3784
_reflns_number_total             5874
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ra01650b2.cif
_cod_data_source_block           Cu_HNN_MP
_cod_original_cell_volume        1433.1(14)
_cod_database_code               7251875
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.962
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 0.64452(7) 0.29347(3) 0.77081(3) 0.04031(19) Uani 1 1 d . U . . .
Cl1 Cl 0.9817(5) 0.7506(3) 0.6909(3) 0.1121(14) Uani 0.756(12) 1 d . U P A 1
Cl2 Cl 0.7840(12) 0.5481(5) 0.5925(5) 0.159(2) Uani 0.756(12) 1 d . U P A 1
O1 O 0.5925(4) 0.2687(2) 0.88638(18) 0.0483(7) Uani 1 1 d . U . . .
O2 O 0.7111(4) 0.3002(2) 0.65866(18) 0.0507(7) Uani 1 1 d . U . . .
O4 O 0.1318(5) -0.0787(2) 1.0247(2) 0.0571(8) Uani 1 1 d . U . . .
N7 N 0.4569(4) 0.1597(2) 0.7276(2) 0.0355(7) Uani 1 1 d . U . . .
O3 O 0.3102(5) 0.0648(2) 1.10189(19) 0.0597(8) Uani 1 1 d . U . . .
N2 N 0.5557(5) 0.4490(3) 0.7658(2) 0.0414(8) Uani 1 1 d . U . . .
N4 N 0.2435(5) 0.0068(3) 1.0308(2) 0.0417(8) Uani 1 1 d . U . . .
N1 N 0.8930(4) 0.4023(2) 0.8361(2) 0.0360(7) Uani 1 1 d . U . . .
C3 C 0.2975(5) 0.0431(3) 0.9509(3) 0.0377(8) Uani 1 1 d . U . . .
C30 C 0.8811(6) 0.5012(3) 0.8552(2) 0.0370(8) Uani 1 1 d . U . . .
C29 C 0.7010(6) 0.5259(3) 0.8187(3) 0.0396(9) Uani 1 1 d . U . . .
C6 C 0.3958(5) 0.1118(3) 0.7993(2) 0.0330(8) Uani 1 1 d . U . . .
C2 C 0.4253(5) 0.1388(3) 0.9590(2) 0.0373(8) Uani 1 1 d . U . . .
H2 H 0.477596 0.178255 1.014835 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3767(5) 0.0952(3) 0.4815(2) 0.0388(9) Uani 1 1 d . U . . .
C1 C 0.4761(5) 0.1764(3) 0.8828(2) 0.0360(8) Uani 1 1 d . U . . .
C9 C 0.4636(5) 0.1536(3) 0.5715(2) 0.0365(8) Uani 1 1 d . U . . .
C10 C 0.6214(6) 0.2424(3) 0.5832(3) 0.0434(9) Uani 1 1 d . U . . .
C19 C 1.0578(6) 0.3776(3) 0.8687(3) 0.0405(9) Uani 1 1 d . U . . .
C13 C 0.4508(6) 0.1289(3) 0.4091(3) 0.0445(9) Uani 1 1 d . U . . .
C22 C 1.0381(6) 0.5786(3) 0.9095(3) 0.0420(9) Uani 1 1 d . U . . .
C8 C 0.3995(5) 0.1138(3) 0.6449(2) 0.0361(8) Uani 1 1 d . U . . .
H8 H 0.309358 0.049775 0.633599 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2198(6) 0.0067(3) 0.4626(3) 0.0461(10) Uani 1 1 d . U . . .
H17 H 0.168235 -0.017856 0.509070 0.055 Uiso 1 1 calc R U . . .
C4 C 0.2194(6) -0.0200(3) 0.8699(3) 0.0460(10) Uani 1 1 d . U . . .
H4 H 0.135209 -0.084822 0.866583 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2688(6) 0.0150(3) 0.7950(3) 0.0455(10) Uani 1 1 d . U . . .
H5 H 0.216615 -0.026497 0.740137 0.055 Uiso 1 1 calc R U . . .
C11 C 0.6906(7) 0.2716(4) 0.5068(3) 0.0554(11) Uani 1 1 d . U . . .
H11 H 0.793663 0.329534 0.514025 0.066 Uiso 1 1 calc R U . . .
C28 C 0.3928(6) 0.4726(4) 0.7267(3) 0.0499(10) Uani 1 1 d . U . . .
C21 C 1.2087(6) 0.5503(3) 0.9433(3) 0.0498(10) Uani 1 1 d . U . . .
H21 H 1.314868 0.598742 0.979966 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6870(6) 0.6275(3) 0.8371(3) 0.0475(10) Uani 1 1 d . U . . .
C14 C 0.3669(7) 0.0756(3) 0.3214(3) 0.0522(11) Uani 1 1 d . U . . .
H14 H 0.416348 0.098926 0.273966 0.063 Uiso 1 1 calc R U . . .
C20 C 1.2191(6) 0.4515(3) 0.9225(3) 0.0477(10) Uani 1 1 d . U . . .
H20 H 1.333311 0.432962 0.943996 0.057 Uiso 1 1 calc R U . . .
C23 C 1.0143(7) 0.6803(3) 0.9281(3) 0.0531(11) Uani 1 1 d . U . . .
H23 H 1.116450 0.731074 0.964773 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2150(7) -0.0091(4) 0.3059(3) 0.0561(11) Uani 1 1 d . U . . .
H15 H 0.160693 -0.043331 0.248080 0.067 Uiso 1 1 calc R U . . .
C27 C 0.3669(7) 0.5718(4) 0.7428(3) 0.0632(12) Uani 1 1 d . U . . .
H27 H 0.250142 0.585433 0.716435 0.076 Uiso 1 1 calc R U . . .
C12 C 0.6106(7) 0.2175(4) 0.4245(3) 0.0556(11) Uani 1 1 d . U . . .
H12 H 0.660931 0.238574 0.376738 0.067 Uiso 1 1 calc R U . . .
C26 C 0.5112(7) 0.6484(4) 0.7968(3) 0.0612(12) Uani 1 1 d . U . . .
H26 H 0.493500 0.714252 0.807060 0.073 Uiso 1 1 calc R U . . .
C24 C 0.8474(7) 0.7039(3) 0.8935(3) 0.0568(11) Uani 1 1 d . U . . .
H24 H 0.835958 0.770640 0.906482 0.068 Uiso 1 1 calc R U . . .
C16 C 0.1405(6) -0.0446(4) 0.3764(3) 0.0548(11) Uani 1 1 d . U . . .
H16 H 0.037164 -0.102916 0.365680 0.066 Uiso 1 1 calc R U . . .
C31 C 1.0615(7) 0.2673(3) 0.8477(3) 0.0570(12) Uani 1 1 d . U . . .
H31A H 0.998495 0.224488 0.885282 0.085 Uiso 1 1 calc R U . . .
H31B H 1.192232 0.263129 0.858439 0.085 Uiso 1 1 calc R U . . .
H31C H 0.996138 0.243639 0.785803 0.085 Uiso 1 1 calc R U . . .
C32 C 0.2377(7) 0.3878(4) 0.6653(3) 0.0672(14) Uani 1 1 d . U . . .
H32A H 0.273541 0.323352 0.669384 0.101 Uiso 1 1 calc R U . . .
H32B H 0.220594 0.404263 0.604618 0.101 Uiso 1 1 calc R U . . .
H32C H 0.119737 0.381515 0.682532 0.101 Uiso 1 1 calc R U . . .
C33 C 0.827(3) 0.6848(11) 0.5996(13) 0.129(7) Uani 0.756(12) 1 d . U P A 1
H33A H 0.871865 0.707620 0.548146 0.155 Uiso 0.756(12) 1 calc R U P A 1
H33B H 0.705327 0.702220 0.595112 0.155 Uiso 0.756(12) 1 calc R U P A 1
Cl4 Cl 0.839(3) 0.5553(10) 0.5846(12) 0.138(7) Uani 0.244(12) 1 d . U P A 2
Cl3 Cl 0.968(2) 0.7562(12) 0.616(3) 0.199(11) Uani 0.244(12) 1 d . U P A 2
C34 C 0.753(7) 0.652(3) 0.599(4) 0.099(10) Uani 0.244(12) 1 d . U P A 2
H34A H 0.700642 0.649606 0.650764 0.119 Uiso 0.244(12) 1 calc R U P A 2
H34B H 0.654957 0.656965 0.546036 0.119 Uiso 0.244(12) 1 calc R U P 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'
Cu Cu 0.3201 1.2651 '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'
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
O2 Cu1 O1 171.46(12) . . ?
O2 Cu1 N7 91.79(12) . . ?
O1 Cu1 N7 84.61(12) . . ?
O2 Cu1 N1 92.05(12) . . ?
O1 Cu1 N1 88.96(12) . . ?
N7 Cu1 N1 161.09(12) . . ?
O2 Cu1 N2 93.77(12) . . ?
O1 Cu1 N2 94.71(12) . . ?
N7 Cu1 N2 121.81(13) . . ?
N1 Cu1 N2 76.37(12) . . ?
C1 O1 Cu1 111.6(2) . . ?
C10 O2 Cu1 127.7(3) . . ?
C8 N7 C6 122.2(3) . . ?
C8 N7 Cu1 126.3(3) . . ?
C6 N7 Cu1 111.3(2) . . ?
C28 N2 C29 117.9(4) . . ?
C28 N2 Cu1 132.6(3) . . ?
C29 N2 Cu1 109.3(2) . . ?
O4 N4 O3 122.5(3) . . ?
O4 N4 C3 119.3(3) . . ?
O3 N4 C3 118.2(3) . . ?
C19 N1 C30 119.3(3) . . ?
C19 N1 Cu1 122.6(3) . . ?
C30 N1 Cu1 117.6(3) . . ?
C2 C3 C4 122.5(4) . . ?
C2 C3 N4 118.6(3) . . ?
C4 C3 N4 118.8(3) . . ?
N1 C30 C22 122.0(4) . . ?
N1 C30 C29 118.2(3) . . ?
C22 C30 C29 119.8(3) . . ?
N2 C29 C25 123.8(4) . . ?
N2 C29 C30 117.3(3) . . ?
C25 C29 C30 118.8(4) . . ?
C5 C6 N7 127.8(3) . . ?
C5 C6 C1 120.0(3) . . ?
N7 C6 C1 112.1(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C13 C18 C17 117.1(4) . . ?
C13 C18 C9 119.3(4) . . ?
C17 C18 C9 123.6(4) . . ?
O1 C1 C2 122.1(3) . . ?
O1 C1 C6 119.9(3) . . ?
C2 C1 C6 117.9(3) . . ?
C8 C9 C10 122.0(3) . . ?
C8 C9 C18 118.7(3) . . ?
C10 C9 C18 119.1(3) . . ?
O2 C10 C9 125.3(4) . . ?
O2 C10 C11 116.0(4) . . ?
C9 C10 C11 118.6(4) . . ?
N1 C19 C20 121.2(4) . . ?
N1 C19 C31 117.1(4) . . ?
C20 C19 C31 121.7(4) . . ?
C18 C13 C14 120.4(4) . . ?
C18 C13 C12 119.5(4) . . ?
C14 C13 C12 120.0(4) . . ?
C21 C22 C30 117.4(4) . . ?
C21 C22 C23 123.5(4) . . ?
C30 C22 C23 119.0(4) . . ?
N7 C8 C9 125.3(4) . . ?
N7 C8 H8 117.4 . . ?
C9 C8 H8 117.4 . . ?
C16 C17 C18 121.5(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C12 C11 C10 122.0(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
N2 C28 C27 121.6(4) . . ?
N2 C28 C32 117.0(4) . . ?
C27 C28 C32 121.4(4) . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C29 C25 C26 116.5(4) . . ?
C29 C25 C24 120.1(4) . . ?
C26 C25 C24 123.4(4) . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C26 C27 C28 120.4(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C11 C12 C13 121.5(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C19 C31 H31A 109.5 . . ?
C19 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C19 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1 C33 Cl2 116.0(11) . . ?
Cl1 C33 H33A 108.3 . . ?
Cl2 C33 H33A 108.3 . . ?
Cl1 C33 H33B 108.3 . . ?
Cl2 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
Cl4 C34 Cl3 99(3) . . ?
Cl4 C34 H34A 111.9 . . ?
Cl3 C34 H34A 111.9 . . ?
Cl4 C34 H34B 111.9 . . ?
Cl3 C34 H34B 111.9 . . ?
H34A C34 H34B 109.6 . . ?
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 O2 1.911(3) . ?
Cu1 O1 1.942(3) . ?
Cu1 N7 1.955(3) . ?
Cu1 N1 2.053(3) . ?
Cu1 N2 2.322(3) . ?
Cl1 C33 1.643(16) . ?
Cl2 C33 1.769(16) . ?
O1 C1 1.317(4) . ?
O2 C10 1.298(4) . ?
O4 N4 1.225(4) . ?
N7 C8 1.311(4) . ?
N7 C6 1.421(5) . ?
O3 N4 1.231(4) . ?
N2 C28 1.335(5) . ?
N2 C29 1.360(5) . ?
N4 C3 1.458(5) . ?
N1 C19 1.332(5) . ?
N1 C30 1.365(5) . ?
C3 C2 1.378(5) . ?
C3 C4 1.383(5) . ?
C30 C22 1.413(5) . ?
C30 C29 1.443(6) . ?
C29 C25 1.403(5) . ?
C6 C5 1.395(5) . ?
C6 C1 1.424(5) . ?
C2 C1 1.402(5) . ?
C2 H2 0.9300 . ?
C18 C13 1.408(5) . ?
C18 C17 1.408(6) . ?
C18 C9 1.473(5) . ?
C9 C8 1.412(5) . ?
C9 C10 1.424(5) . ?
C10 C11 1.432(6) . ?
C19 C20 1.404(6) . ?
C19 C31 1.499(6) . ?
C13 C14 1.419(6) . ?
C13 C12 1.425(6) . ?
C22 C21 1.397(6) . ?
C22 C23 1.432(6) . ?
C8 H8 0.9300 . ?
C17 C16 1.387(6) . ?
C17 H17 0.9300 . ?
C4 C5 1.368(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C11 C12 1.351(6) . ?
C11 H11 0.9300 . ?
C28 C27 1.399(7) . ?
C28 C32 1.501(6) . ?
C21 C20 1.365(6) . ?
C21 H21 0.9300 . ?
C25 C26 1.404(6) . ?
C25 C24 1.432(6) . ?
C14 C15 1.358(6) . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C23 C24 1.345(6) . ?
C23 H23 0.9300 . ?
C15 C16 1.390(6) . ?
C15 H15 0.9300 . ?
C27 C26 1.360(7) . ?
C27 H27 0.9300 . ?
C12 H12 0.9300 . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C16 H16 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
Cl4 C34 1.60(5) . ?
Cl3 C34 1.81(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C31 H31A O4 0.96 2.59 3.531(6) 166.8 2_657 yes
C32 H32B Cl4^b 0.96 2.95 3.91(2) 177.4 2_666 yes
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
O4 N4 C3 C2 -179.1(3) . . . . ?
O3 N4 C3 C2 2.1(5) . . . . ?
O4 N4 C3 C4 0.6(5) . . . . ?
O3 N4 C3 C4 -178.2(4) . . . . ?
C19 N1 C30 C22 -0.7(5) . . . . ?
Cu1 N1 C30 C22 172.0(3) . . . . ?
C19 N1 C30 C29 179.7(3) . . . . ?
Cu1 N1 C30 C29 -7.6(4) . . . . ?
C28 N2 C29 C25 2.4(6) . . . . ?
Cu1 N2 C29 C25 -173.9(3) . . . . ?
C28 N2 C29 C30 -175.6(3) . . . . ?
Cu1 N2 C29 C30 8.2(4) . . . . ?
N1 C30 C29 N2 -1.4(5) . . . . ?
C22 C30 C29 N2 179.0(3) . . . . ?
N1 C30 C29 C25 -179.4(3) . . . . ?
C22 C30 C29 C25 0.9(5) . . . . ?
C8 N7 C6 C5 -1.7(6) . . . . ?
Cu1 N7 C6 C5 -177.7(3) . . . . ?
C8 N7 C6 C1 -179.8(3) . . . . ?
Cu1 N7 C6 C1 4.2(4) . . . . ?
C4 C3 C2 C1 1.8(6) . . . . ?
N4 C3 C2 C1 -178.5(3) . . . . ?
Cu1 O1 C1 C2 176.7(3) . . . . ?
Cu1 O1 C1 C6 -4.0(4) . . . . ?
C3 C2 C1 O1 177.7(3) . . . . ?
C3 C2 C1 C6 -1.6(5) . . . . ?
C5 C6 C1 O1 -178.4(4) . . . . ?
N7 C6 C1 O1 -0.1(5) . . . . ?
C5 C6 C1 C2 0.9(6) . . . . ?
N7 C6 C1 C2 179.2(3) . . . . ?
C13 C18 C9 C8 -174.4(3) . . . . ?
C17 C18 C9 C8 6.3(6) . . . . ?
C13 C18 C9 C10 -0.4(5) . . . . ?
C17 C18 C9 C10 -179.7(4) . . . . ?
Cu1 O2 C10 C9 -7.1(6) . . . . ?
Cu1 O2 C10 C11 173.3(3) . . . . ?
C8 C9 C10 O2 -6.0(6) . . . . ?
C18 C9 C10 O2 -179.8(4) . . . . ?
C8 C9 C10 C11 173.6(4) . . . . ?
C18 C9 C10 C11 -0.2(6) . . . . ?
C30 N1 C19 C20 0.2(6) . . . . ?
Cu1 N1 C19 C20 -172.1(3) . . . . ?
C30 N1 C19 C31 178.5(3) . . . . ?
Cu1 N1 C19 C31 6.2(5) . . . . ?
C17 C18 C13 C14 0.9(6) . . . . ?
C9 C18 C13 C14 -178.5(3) . . . . ?
C17 C18 C13 C12 -179.4(4) . . . . ?
C9 C18 C13 C12 1.2(6) . . . . ?
N1 C30 C22 C21 0.1(6) . . . . ?
C29 C30 C22 C21 179.7(3) . . . . ?
N1 C30 C22 C23 -178.9(3) . . . . ?
C29 C30 C22 C23 0.7(6) . . . . ?
C6 N7 C8 C9 -175.7(3) . . . . ?
Cu1 N7 C8 C9 -0.2(5) . . . . ?
C10 C9 C8 N7 9.7(6) . . . . ?
C18 C9 C8 N7 -176.5(3) . . . . ?
C13 C18 C17 C16 -0.5(6) . . . . ?
C9 C18 C17 C16 178.8(4) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
N4 C3 C4 C5 179.2(4) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
N7 C6 C5 C4 -178.3(4) . . . . ?
C1 C6 C5 C4 -0.3(6) . . . . ?
O2 C10 C11 C12 179.6(4) . . . . ?
C9 C10 C11 C12 0.0(7) . . . . ?
C29 N2 C28 C27 -3.3(6) . . . . ?
Cu1 N2 C28 C27 172.0(3) . . . . ?
C29 N2 C28 C32 177.3(4) . . . . ?
Cu1 N2 C28 C32 -7.5(6) . . . . ?
C30 C22 C21 C20 0.9(6) . . . . ?
C23 C22 C21 C20 179.8(4) . . . . ?
N2 C29 C25 C26 -0.5(6) . . . . ?
C30 C29 C25 C26 177.4(4) . . . . ?
N2 C29 C25 C24 -180.0(4) . . . . ?
C30 C29 C25 C24 -2.0(6) . . . . ?
C18 C13 C14 C15 -0.5(6) . . . . ?
C12 C13 C14 C15 179.8(4) . . . . ?
C22 C21 C20 C19 -1.3(6) . . . . ?
N1 C19 C20 C21 0.8(6) . . . . ?
C31 C19 C20 C21 -177.4(4) . . . . ?
C21 C22 C23 C24 179.7(4) . . . . ?
C30 C22 C23 C24 -1.4(6) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
N2 C28 C27 C26 2.3(7) . . . . ?
C32 C28 C27 C26 -178.2(4) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C18 C13 C12 C11 -1.5(7) . . . . ?
C14 C13 C12 C11 178.2(4) . . . . ?
C28 C27 C26 C25 -0.4(7) . . . . ?
C29 C25 C26 C27 -0.5(7) . . . . ?
C24 C25 C26 C27 178.9(4) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C29 C25 C24 C23 1.5(7) . . . . ?
C26 C25 C24 C23 -178.0(4) . . . . ?
C18 C17 C16 C15 -0.1(7) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
