#------------------------------------------------------------------------------
#$Date: 2022-02-17 01:54:33 +0200 (Thu, 17 Feb 2022) $
#$Revision: 272994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/95/7709549.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_7709549
loop_
_publ_author_name
'Chen, Yating'
'Zhang, Shaonan'
'Wang, Zhen-Feng'
'Wei, Qingmin'
'Zhang, Shuhua'
_publ_section_title
;
 Discovery of thirteen cobalt (II) and copper (II) salicylaldehyde Schiff
 base complexes that induce apoptosis and autophagy in human lung
 adenocarcinoma A549/DDP cells and that can overcome cisplatin resistance
 in vitro and in vivo
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03749H
_journal_year                    2022
_chemical_formula_moiety         'C24 H18 Br4 Cu N6 O2, N O3, 2(H2 O)'
_chemical_formula_sum            'C24 H22 Br4 Cu N7 O7'
_chemical_formula_weight         903.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-12-07 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.599(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.2906(18)
_cell_length_b                   7.2893(5)
_cell_length_c                   22.5828(17)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.5140
_cell_measurement_theta_min      3.5000
_cell_volume                     3155.9(6)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0233
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.900
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10157
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         3.288
_exptl_absorpt_coefficient_mu    5.809
_exptl_absorpt_correction_T_max  0.419
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4447
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0544
_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)+(0.0879P)²+14.7529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    0.898
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3499
_reflns_number_total             4447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03749h2.cif
_cod_data_source_block           20
_cod_original_cell_volume        3155.9(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7709549
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.32259(8) 0.4216(2) 0.32111(8) 0.0538(4) Uani 1 1 d . . . . .
Br1 Br 0.16100(10) 0.8737(3) 0.32026(11) 0.0897(6) Uani 1 1 d . . . . .
Br4 Br 0.37270(9) 0.1163(3) 0.14959(9) 0.0865(6) Uani 1 1 d . . . . .
N3 N 0.2958(6) 0.4450(16) 0.3922(5) 0.055(3) Uani 1 1 d . . . . .
C23 C 0.1700(7) 0.855(2) 0.2414(8) 0.058(3) Uani 1 1 d . . . . .
C4 C 0.2003(8) 0.386(2) 0.4040(8) 0.066(4) Uani 1 1 d . . . . .
H4 H 0.1544 0.3501 0.3833 0.080 Uiso 1 1 calc R U . . .
C6 C 0.1771(7) 0.332(2) 0.1863(7) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.1293 0.3328 0.1656 0.066 Uiso 1 1 calc R U . . .
N5 N 0.4070(5) 0.5466(18) 0.2747(6) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.4251 0.6114 0.2575 0.076 Uiso 1 1 calc R U . . .
N4 N 0.4098(5) 0.2978(16) 0.3402(5) 0.054(3) Uani 1 1 d . . . . .
O1 O 0.1968(5) 0.8211(15) 0.0769(5) 0.064(2) Uani 1 1 d . . . . .
H1 H 0.1703 0.8920 0.0444 0.096 Uiso 1 1 calc R U . . .
C9 C 0.2854(7) 0.223(2) 0.1154(7) 0.055(3) Uani 1 1 d . . . . .
C24 C 0.2330(6) 0.7965(18) 0.2559(7) 0.049(3) Uani 1 1 d . . . . .
H24 H 0.2695 0.7677 0.3027 0.059 Uiso 1 1 calc R U . . .
C17 C 0.4387(6) 0.390(2) 0.3117(6) 0.051(3) Uani 1 1 d . . . . .
N6 N 0.3452(5) 0.6009(16) 0.2651(5) 0.048(2) Uani 1 1 d . . . . .
N1 N 0.2184(5) 0.3458(15) 0.2537(5) 0.048(2) Uani 1 1 d . . . . .
C8 C 0.2643(7) 0.2403(18) 0.1608(7) 0.052(3) Uani 1 1 d . . . . .
H8 H 0.2939 0.1996 0.2080 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2402(9) 0.279(3) 0.0444(9) 0.077(5) Uani 1 1 d . . . . .
H10 H 0.2539 0.2689 0.0131 0.092 Uiso 1 1 calc R U . . .
C16 C 0.5000(7) 0.330(2) 0.3208(8) 0.069(4) Uani 1 1 d . . . . .
H16 H 0.5211 0.3995 0.3037 0.082 Uiso 1 1 calc R U . . .
N2 N 0.1888(6) 0.3537(18) 0.2915(6) 0.061(3) Uani 1 1 d . . . . .
H2 H 0.1449 0.3329 0.2702 0.074 Uiso 1 1 calc R U . . .
C21 C 0.1239(7) 0.890(2) 0.1179(8) 0.064(4) Uani 1 1 d . . . . .
H21 H 0.0868 0.9206 0.0716 0.077 Uiso 1 1 calc R U . . .
C5 C 0.2292(7) 0.395(2) 0.3634(7) 0.054(3) Uani 1 1 d . . . . .
C18 C 0.3060(6) 0.7095(19) 0.2120(7) 0.052(3) Uani 1 1 d . . . . .
H18 H 0.3189 0.7428 0.1813 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1863(6) 0.8315(19) 0.1300(7) 0.053(3) Uani 1 1 d . . . . .
C12 C 0.1556(7) 0.367(2) 0.0667(7) 0.066(4) Uani 1 1 d . . . . .
C1 C 0.3336(8) 0.485(2) 0.4620(8) 0.067(4) Uani 1 1 d . . . . .
C22 C 0.1163(7) 0.903(2) 0.1744(9) 0.070(4) Uani 1 1 d . . . . .
H22 H 0.0746 0.9439 0.1662 0.084 Uiso 1 1 calc R U . . .
C7 C 0.2013(7) 0.315(2) 0.1393(7) 0.054(3) Uani 1 1 d . . . . .
O2 O 0.0921(5) 0.436(2) 0.0453(6) 0.095(4) Uani 1 1 d . U . . .
H2A H 0.0815 0.5196 0.0165 0.143 Uiso 1 1 calc R U . . .
C2 C 0.3105(11) 0.482(3) 0.5054(9) 0.087(5) Uani 1 1 d . . . . .
H2B H 0.3396 0.5111 0.5540 0.104 Uiso 1 1 calc R U . . .
C11 C 0.1761(9) 0.347(2) 0.0200(8) 0.074(4) Uani 1 1 d . . . . .
H11 H 0.1459 0.3815 -0.0280 0.089 Uiso 1 1 calc R U . . .
Br2 Br 0.42761(10) 0.5527(3) 0.50129(8) 0.0911(6) Uani 1 1 d . . . . .
C19 C 0.2416(6) 0.7806(18) 0.1997(7) 0.051(3) Uani 1 1 d . . . . .
C14 C 0.4990(8) 0.070(3) 0.3826(9) 0.085(5) Uani 1 1 d . . . . .
H14 H 0.5177 -0.0404 0.4065 0.102 Uiso 1 1 calc R U . . .
C13 C 0.4412(8) 0.143(2) 0.3736(7) 0.065(4) Uani 1 1 d . . . . .
Br3 Br 0.39680(11) 0.0168(3) 0.41192(10) 0.1002(7) Uani 1 1 d . . . . .
C3 C 0.2421(11) 0.434(3) 0.4740(9) 0.083(5) Uani 1 1 d . . . . .
H3 H 0.2241 0.4334 0.5017 0.099 Uiso 1 1 calc R U . . .
C15 C 0.5287(9) 0.168(3) 0.3547(9) 0.084(5) Uani 1 1 d . . . . .
H15 H 0.5684 0.1243 0.3592 0.101 Uiso 1 1 calc R U . . .
N7 N 0.0050(9) 0.246(2) 0.2170(9) 0.084(4) Uani 1 1 d . U . . .
O5 O -0.0509(6) 0.163(2) 0.1760(7) 0.106(5) Uani 1 1 d . . . . .
O6 O 0.0298(8) 0.250(2) 0.2816(10) 0.121(5) Uani 1 1 d . . . . .
O7 O 0.0406(7) 0.323(3) 0.2007(8) 0.130(5) Uani 1 1 d . U . . .
O4 O 0.0800(6) 0.923(2) -0.0523(6) 0.104(4) Uani 1 1 d . . . . .
H4A H 0.0546 0.9758 -0.0929 0.156 Uiso 1 1 d R U . . .
H4B H 0.0591 0.8194 -0.0675 0.156 Uiso 1 1 d R U . . .
O3 O 0.0065(5) 0.566(2) -0.0887(5) 0.088(4) Uani 1 1 d . . . . .
H3A H 0.0024 0.5259 -0.1263 0.131 Uiso 1 1 d R U . . .
H3B H -0.0337 0.5514 -0.0968 0.131 Uiso 1 1 d R U . . .
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'
Br Br -0.2901 2.4595 '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'
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
N4 Cu1 N3 126.0(4) . . ?
N4 Cu1 N1 130.4(4) . . ?
N3 Cu1 N1 81.1(4) . . ?
N4 Cu1 N6 80.9(4) . . ?
N3 Cu1 N6 136.3(5) . . ?
N1 Cu1 N6 108.4(4) . . ?
C1 N3 C5 116.0(12) . . ?
C1 N3 Cu1 131.4(10) . . ?
C5 N3 Cu1 112.3(8) . . ?
C22 C23 C24 122.0(13) . . ?
C22 C23 Br1 120.2(10) . . ?
C24 C23 Br1 117.8(11) . . ?
C3 C4 C5 117.3(15) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
N1 C6 C7 122.6(12) . . ?
N1 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C17 N5 N6 119.3(11) . . ?
C17 N5 H5 120.4 . . ?
N6 N5 H5 120.4 . . ?
C13 N4 C17 115.6(12) . . ?
C13 N4 Cu1 131.5(11) . . ?
C17 N4 Cu1 112.8(9) . . ?
C20 O1 H1 109.5 . . ?
C8 C9 C10 118.5(13) . . ?
C8 C9 Br4 119.6(10) . . ?
C10 C9 Br4 121.8(10) . . ?
C23 C24 C19 119.5(12) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
N4 C17 N5 118.0(11) . . ?
N4 C17 C16 121.5(13) . . ?
N5 C17 C16 120.5(13) . . ?
C18 N6 N5 116.5(10) . . ?
C18 N6 Cu1 131.5(8) . . ?
N5 N6 Cu1 108.9(8) . . ?
C6 N1 N2 116.6(11) . . ?
C6 N1 Cu1 132.7(9) . . ?
N2 N1 Cu1 108.9(8) . . ?
C7 C8 C9 122.6(13) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C11 C10 C9 120.9(14) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C15 C16 C17 119.4(16) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C5 N2 N1 119.9(10) . . ?
C5 N2 H2 120.1 . . ?
N1 N2 H2 120.1 . . ?
C20 C21 C22 120.5(13) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
N3 C5 N2 117.4(11) . . ?
N3 C5 C4 122.6(12) . . ?
N2 C5 C4 120.0(13) . . ?
N6 C18 C19 120.3(11) . . ?
N6 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
O1 C20 C21 122.7(12) . . ?
O1 C20 C19 117.8(11) . . ?
C21 C20 C19 119.6(12) . . ?
O2 C12 C11 122.6(13) . . ?
O2 C12 C7 117.6(12) . . ?
C11 C12 C7 119.8(13) . . ?
N3 C1 C2 125.8(16) . . ?
N3 C1 Br2 114.9(11) . . ?
C2 C1 Br2 119.3(13) . . ?
C23 C22 C21 119.5(12) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C8 C7 C12 118.0(12) . . ?
C8 C7 C6 123.6(12) . . ?
C12 C7 C6 118.3(12) . . ?
C12 O2 H2A 109.5 . . ?
C1 C2 C3 116.7(15) . . ?
C1 C2 H2B 121.6 . . ?
C3 C2 H2B 121.6 . . ?
C10 C11 C12 120.1(14) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C24 C19 C20 118.9(11) . . ?
C24 C19 C18 121.3(12) . . ?
C20 C19 C18 119.8(12) . . ?
C13 C14 C15 116.5(17) . . ?
C13 C14 H14 121.7 . . ?
C15 C14 H14 121.7 . . ?
N4 C13 C14 126.9(16) . . ?
N4 C13 Br3 113.5(12) . . ?
C14 C13 Br3 119.5(13) . . ?
C4 C3 C2 121.6(14) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C16 C15 C14 119.9(16) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
O7 N7 O6 114.0(18) . . ?
O7 N7 O5 127.0(17) . . ?
O6 N7 O5 119.0(18) . . ?
H4A O4 H4B 94.5 . . ?
H3A O3 H3B 105.0 . . ?
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 N4 2.032(11) . ?
Cu1 N3 2.034(10) . ?
Cu1 N1 2.078(10) . ?
Cu1 N6 2.084(10) . ?
Br1 C23 1.913(13) . ?
Br4 C9 1.885(14) . ?
N3 C1 1.328(17) . ?
N3 C5 1.349(17) . ?
C23 C22 1.35(2) . ?
C23 C24 1.376(18) . ?
C4 C3 1.35(2) . ?
C4 C5 1.412(17) . ?
C4 H4 0.9300 . ?
C6 N1 1.262(16) . ?
C6 C7 1.463(17) . ?
C6 H6 0.9300 . ?
N5 C17 1.360(18) . ?
N5 N6 1.385(13) . ?
N5 H5 0.8600 . ?
N4 C13 1.326(18) . ?
N4 C17 1.344(17) . ?
O1 C20 1.356(16) . ?
O1 H1 0.8200 . ?
C9 C8 1.371(17) . ?
C9 C10 1.39(2) . ?
C24 C19 1.398(18) . ?
C24 H24 0.9300 . ?
C17 C16 1.395(17) . ?
N6 C18 1.286(15) . ?
N1 N2 1.369(13) . ?
C8 C7 1.370(19) . ?
C8 H8 0.9300 . ?
C10 C11 1.36(2) . ?
C10 H10 0.9300 . ?
C16 C15 1.35(2) . ?
C16 H16 0.9300 . ?
N2 C5 1.368(16) . ?
N2 H2 0.8600 . ?
C21 C20 1.385(18) . ?
C21 C22 1.39(2) . ?
C21 H21 0.9300 . ?
C18 C19 1.458(17) . ?
C18 H18 0.9300 . ?
C20 C19 1.403(18) . ?
C12 O2 1.364(18) . ?
C12 C11 1.39(2) . ?
C12 C7 1.408(19) . ?
C1 C2 1.36(2) . ?
C1 Br2 1.904(17) . ?
C22 H22 0.9300 . ?
O2 H2A 0.8200 . ?
C2 C3 1.37(3) . ?
C2 H2B 0.9300 . ?
C11 H11 0.9300 . ?
C14 C13 1.35(2) . ?
C14 C15 1.37(3) . ?
C14 H14 0.9300 . ?
C13 Br3 1.917(16) . ?
C3 H3 0.9300 . ?
C15 H15 0.9300 . ?
N7 O7 1.216(19) . ?
N7 O6 1.228(19) . ?
N7 O5 1.244(19) . ?
O4 H4A 0.8510 . ?
O4 H4B 0.8553 . ?
O3 H3A 0.8514 . ?
O3 H3B 0.8506 . ?
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
C4 H4 O6 0.93 2.58 3.45(2) 156.8 .
C6 H6 O7 0.93 2.60 3.375(18) 141.0 .
N5 H5 N7 0.86 2.68 3.52(2) 165.7 3
N5 H5 O5 0.86 2.24 3.024(17) 151.7 3
N5 H5 O6 0.86 2.40 3.148(18) 145.7 3
O1 H1 O4 0.82 2.01 2.729(14) 146.7 .
C16 H16 Br1 0.93 3.07 3.770(14) 133.6 3_545
C16 H16 O6 0.93 2.64 3.37(3) 136.6 3
N2 H2 O7 0.86 2.01 2.852(17) 165.6 .
O2 H2A O3 0.82 2.02 2.678(15) 136.4 .
C2 H2B Br1 0.93 3.02 3.687(15) 130.0 4_546
C11 H11 Br4 0.93 3.05 3.855(15) 145.7 4
O4 H4A O5 0.85 2.28 3.03(2) 146.7 2_565
O4 H4B O3 0.86 2.12 2.96(2) 169.5 .
O3 H3A O7 0.85 2.03 2.755(19) 143.0 2
O3 H3B O2 0.85 2.39 3.111(16) 143.0 2
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
C22 C23 C24 C19 -2(2) . . . . ?
Br1 C23 C24 C19 179.8(10) . . . . ?
C13 N4 C17 N5 177.7(12) . . . . ?
Cu1 N4 C17 N5 -0.5(15) . . . . ?
C13 N4 C17 C16 -3.6(18) . . . . ?
Cu1 N4 C17 C16 178.1(11) . . . . ?
N6 N5 C17 N4 -2.8(18) . . . . ?
N6 N5 C17 C16 178.5(12) . . . . ?
C17 N5 N6 C18 -157.7(12) . . . . ?
C17 N5 N6 Cu1 4.5(14) . . . . ?
C7 C6 N1 N2 -177.6(12) . . . . ?
C7 C6 N1 Cu1 20(2) . . . . ?
C10 C9 C8 C7 -2(2) . . . . ?
Br4 C9 C8 C7 -179.4(11) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
Br4 C9 C10 C11 176.8(13) . . . . ?
N4 C17 C16 C15 5(2) . . . . ?
N5 C17 C16 C15 -176.7(14) . . . . ?
C6 N1 N2 C5 -170.7(13) . . . . ?
Cu1 N1 N2 C5 -4.0(15) . . . . ?
C1 N3 C5 N2 179.7(13) . . . . ?
Cu1 N3 C5 N2 -5.9(16) . . . . ?
C1 N3 C5 C4 1(2) . . . . ?
Cu1 N3 C5 C4 175.2(11) . . . . ?
N1 N2 C5 N3 6.9(19) . . . . ?
N1 N2 C5 C4 -174.2(13) . . . . ?
C3 C4 C5 N3 1(2) . . . . ?
C3 C4 C5 N2 -178.1(14) . . . . ?
N5 N6 C18 C19 -177.1(12) . . . . ?
Cu1 N6 C18 C19 26(2) . . . . ?
C22 C21 C20 O1 -178.3(14) . . . . ?
C22 C21 C20 C19 2(2) . . . . ?
C5 N3 C1 C2 -1(2) . . . . ?
Cu1 N3 C1 C2 -174.3(12) . . . . ?
C5 N3 C1 Br2 179.4(10) . . . . ?
Cu1 N3 C1 Br2 6.3(17) . . . . ?
C24 C23 C22 C21 1(2) . . . . ?
Br1 C23 C22 C21 179.5(12) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C9 C8 C7 C12 3(2) . . . . ?
C9 C8 C7 C6 178.9(13) . . . . ?
O2 C12 C7 C8 178.1(14) . . . . ?
C11 C12 C7 C8 -2(2) . . . . ?
O2 C12 C7 C6 2(2) . . . . ?
C11 C12 C7 C6 -178.1(14) . . . . ?
N1 C6 C7 C8 27(2) . . . . ?
N1 C6 C7 C12 -157.1(15) . . . . ?
N3 C1 C2 C3 0(3) . . . . ?
Br2 C1 C2 C3 179.3(13) . . . . ?
C9 C10 C11 C12 2(3) . . . . ?
O2 C12 C11 C10 179.6(17) . . . . ?
C7 C12 C11 C10 0(3) . . . . ?
C23 C24 C19 C20 2.4(19) . . . . ?
C23 C24 C19 C18 -176.6(13) . . . . ?
O1 C20 C19 C24 177.7(12) . . . . ?
C21 C20 C19 C24 -2(2) . . . . ?
O1 C20 C19 C18 -3.4(19) . . . . ?
C21 C20 C19 C18 176.6(13) . . . . ?
N6 C18 C19 C24 25(2) . . . . ?
N6 C18 C19 C20 -153.5(13) . . . . ?
C17 N4 C13 C14 1(2) . . . . ?
Cu1 N4 C13 C14 178.9(12) . . . . ?
C17 N4 C13 Br3 -179.3(9) . . . . ?
Cu1 N4 C13 Br3 -1.4(15) . . . . ?
C15 C14 C13 N4 0(2) . . . . ?
C15 C14 C13 Br3 -179.1(12) . . . . ?
C5 C4 C3 C2 -2(3) . . . . ?
C1 C2 C3 C4 2(3) . . . . ?
C17 C16 C15 C14 -3(2) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
