#------------------------------------------------------------------------------
#$Date: 2023-08-09 01:52:47 +0300 (Wed, 09 Aug 2023) $
#$Revision: 285588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713674.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_7713674
loop_
_publ_author_name
'Chen, Yating'
'Ke, zhilin'
'Yuan, Lingyu'
'Liang, Meixiang'
'Zhang, Shuhua'
_publ_section_title
;
 Hydrazylpyridine salicylaldehyde-copper(II)-1,10-phenanthroline complexes
 as potential anticancer agents: synthesis, characterization and
 anticancer evaluation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01750H
_journal_year                    2023
_chemical_formula_moiety         'C36 H22 Br2 Cl2 Cu N8 O2'
_chemical_formula_sum            'C36 H22 Br2 Cl2 Cu N8 O2'
_chemical_formula_weight         892.87
_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     iterative
_audit_creation_date             2022-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-12-18 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                111.949(4)
_cell_angle_beta                 103.209(4)
_cell_angle_gamma                103.135(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4592(10)
_cell_length_b                   12.1673(11)
_cell_length_c                   14.7545(14)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.78
_cell_volume                     1742.7(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      301.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41651
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.040
_exptl_absorpt_coefficient_mu    3.120
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             886
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0438P)²+1.1662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4948
_reflns_number_total             6134
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01750h2.cif
_cod_data_source_block           cu_CCDC1
_cod_database_code               7713674
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2a), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C17(H17), C19(H19), C23(H23), C24(H24), C26(H26), C28(H28), C29(H29),
  C30(H30), C33(H33), C34(H34), C35(H35)
2.b Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Br1 Br 0.46170(4) 0.16501(4) 0.50938(4) 0.07388(16) Uani 1 1 d . . . . .
Cu1 Cu 0.21198(4) 0.58602(4) 0.80018(3) 0.04076(12) Uani 1 1 d . . . . .
Cl1 Cl 0.17838(14) 0.52768(13) 0.26553(8) 0.0880(4) Uani 1 1 d . . . . .
O1 O 0.1545(2) 0.5806(2) 0.91232(19) 0.0539(6) Uani 1 1 d . . . . .
N1 N 0.2644(3) 0.4313(3) 0.7835(2) 0.0481(7) Uani 1 1 d . . . . .
C1 C 0.1855(4) 0.3118(3) 0.7276(3) 0.0606(10) Uani 1 1 d . . . . .
H1 H 0.099203 0.296445 0.696951 0.073 Uiso 1 1 calc R . . . .
Br2 Br 0.56751(5) 1.00919(4) 0.82384(5) 0.0973(2) Uani 1 1 d . . . . .
Cl2 Cl -0.01208(10) 0.95035(10) 1.19185(8) 0.0688(3) Uani 1 1 d . . . . .
O2 O 0.2234(3) 0.9216(2) 0.6643(2) 0.0661(7) Uani 1 1 d . . . . .
H2 H 0.199669 0.891197 0.700895 0.099 Uiso 1 1 calc GR . . . .
N2 N 0.4232(3) 0.6726(3) 0.8974(2) 0.0518(7) Uani 1 1 d . . . . .
C2 C 0.2263(6) 0.2089(4) 0.7131(4) 0.0775(13) Uani 1 1 d . . . . .
H2A H 0.168394 0.126810 0.673025 0.093 Uiso 1 1 calc R . . . .
N3 N 0.1395(3) 0.7126(3) 0.7936(2) 0.0438(6) Uani 1 1 d . . . . .
C3 C 0.3508(6) 0.2301(5) 0.7580(4) 0.0838(15) Uani 1 1 d . . . . .
H3 H 0.379075 0.162133 0.748642 0.101 Uiso 1 1 calc R . . . .
N4 N 0.1365(3) 0.7398(3) 0.7094(2) 0.0466(7) Uani 1 1 d . . . . .
C4 C 0.4374(5) 0.3524(5) 0.8180(3) 0.0686(12) Uani 1 1 d . . . . .
N5 N 0.2275(2) 0.5843(2) 0.6688(2) 0.0389(6) Uani 1 1 d . . . . .
C5 C 0.5695(6) 0.3827(7) 0.8700(4) 0.0930(18) Uani 1 1 d . . . . .
H5 H 0.601983 0.317758 0.862914 0.112 Uiso 1 1 calc R . . . .
N6 N 0.4506(3) 0.7515(3) 0.7166(2) 0.0472(7) Uani 1 1 d . . . . .
C6 C 0.6473(5) 0.5012(7) 0.9281(4) 0.0918(17) Uani 1 1 d . . . . .
H6 H 0.732768 0.517296 0.962324 0.110 Uiso 1 1 calc R . . . .
N7 N 0.3671(2) 0.3580(2) 0.5657(2) 0.0435(6) Uani 1 1 d . . . . .
C7 C 0.6036(4) 0.6053(5) 0.9399(3) 0.0743(13) Uani 1 1 d . . . . .
N8 N 0.3174(2) 0.5433(2) 0.62668(19) 0.0385(6) Uani 1 1 d . . . . .
C8 C 0.6793(5) 0.7308(7) 0.9980(4) 0.0985(18) Uani 1 1 d . . . . .
H8 H 0.765875 0.751730 1.032220 0.118 Uiso 1 1 calc R . . . .
C9 C 0.6309(5) 0.8242(6) 1.0065(4) 0.1001(18) Uani 1 1 d . . . . .
H9 H 0.683145 0.908516 1.046023 0.120 Uiso 1 1 calc R . . . .
C10 C 0.4990(4) 0.7907(4) 0.9539(3) 0.0734(12) Uani 1 1 d . . . . .
H10 H 0.464950 0.854426 0.959614 0.088 Uiso 1 1 calc R . . . .
C11 C 0.4733(3) 0.5796(4) 0.8898(3) 0.0547(9) Uani 1 1 d . . . . .
C12 C 0.3886(4) 0.4522(4) 0.8287(3) 0.0498(8) Uani 1 1 d . . . . .
C13 C 0.1148(3) 0.6634(3) 0.9704(3) 0.0460(8) Uani 1 1 d . . . . .
C14 C 0.0970(4) 0.6577(4) 1.0606(3) 0.0581(9) Uani 1 1 d . . . . .
H14 H 0.112654 0.593567 1.075682 0.070 Uiso 1 1 calc R . . . .
C15 C 0.0577(4) 0.7427(4) 1.1267(3) 0.0589(10) Uani 1 1 d . . . . .
H15 H 0.046870 0.735637 1.185109 0.071 Uiso 1 1 calc R . . . .
C16 C 0.0343(3) 0.8391(3) 1.1058(3) 0.0519(9) Uani 1 1 d . . . . .
C17 C 0.0458(3) 0.8475(3) 1.0185(3) 0.0518(8) Uani 1 1 d . . . . .
H17 H 0.026967 0.911048 1.004283 0.062 Uiso 1 1 calc R . . . .
C18 C 0.0860(3) 0.7610(3) 0.9494(3) 0.0451(7) Uani 1 1 d . . . . .
C19 C 0.0933(3) 0.7763(3) 0.8594(3) 0.0509(8) Uani 1 1 d . . . . .
H19 H 0.062971 0.835982 0.847058 0.061 Uiso 1 1 calc R . . . .
C20 C 0.1894(3) 0.6724(3) 0.6488(2) 0.0405(7) Uani 1 1 d . . . . .
C21 C 0.1992(3) 0.7036(3) 0.5617(3) 0.0434(7) Uani 1 1 d . . . . .
C22 C 0.2174(3) 0.8282(3) 0.5755(3) 0.0516(8) Uani 1 1 d . . . . .
C23 C 0.2285(4) 0.8579(4) 0.4950(3) 0.0633(10) Uani 1 1 d . . . . .
H23 H 0.243602 0.940799 0.505246 0.076 Uiso 1 1 calc R . . . .
C24 C 0.2177(4) 0.7676(4) 0.4012(3) 0.0625(10) Uani 1 1 d . . . . .
H24 H 0.226083 0.789061 0.348167 0.075 Uiso 1 1 calc R . . . .
C25 C 0.1941(3) 0.6438(4) 0.3853(3) 0.0548(9) Uani 1 1 d . . . . .
C26 C 0.1864(3) 0.6124(3) 0.4655(3) 0.0484(8) Uani 1 1 d . . . . .
H26 H 0.172616 0.529384 0.454590 0.058 Uiso 1 1 calc R . . . .
C27 C 0.2783(3) 0.4119(3) 0.5677(2) 0.0379(7) Uani 1 1 d . . . . .
C28 C 0.1488(3) 0.3415(3) 0.5133(3) 0.0488(8) Uani 1 1 d . . . . .
H28 H 0.087748 0.380352 0.516569 0.059 Uiso 1 1 calc R . . . .
C29 C 0.1135(3) 0.2133(3) 0.4548(3) 0.0544(9) Uani 1 1 d . . . . .
H29 H 0.027628 0.164888 0.417241 0.065 Uiso 1 1 calc R . . . .
C30 C 0.2047(3) 0.1558(3) 0.4512(3) 0.0525(9) Uani 1 1 d . . . . .
H30 H 0.183146 0.069295 0.412166 0.063 Uiso 1 1 calc R . . . .
C31 C 0.3288(3) 0.2344(3) 0.5090(3) 0.0459(8) Uani 1 1 d . . . . .
C32 C 0.4434(3) 0.6317(3) 0.6665(2) 0.0403(7) Uani 1 1 d . . . . .
C33 C 0.5497(3) 0.6001(3) 0.6539(3) 0.0563(9) Uani 1 1 d . . . . .
H33 H 0.543200 0.516526 0.618191 0.068 Uiso 1 1 calc R . . . .
C34 C 0.6660(4) 0.6982(4) 0.6967(4) 0.0674(11) Uani 1 1 d . . . . .
H34 H 0.738880 0.679848 0.689729 0.081 Uiso 1 1 calc R . . . .
C35 C 0.6754(4) 0.8215(4) 0.7489(3) 0.0639(10) Uani 1 1 d . . . . .
H35 H 0.752843 0.888006 0.778773 0.077 Uiso 1 1 calc R . . . .
C36 C 0.5636(4) 0.8399(3) 0.7542(3) 0.0541(9) Uani 1 1 d . . . . .
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'
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'
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
O1 Cu1 N1 90.85(10) . . ?
O1 Cu1 N2 95.37(11) . . ?
O1 Cu1 N5 166.31(10) . . ?
N1 Cu1 N2 76.88(12) . . ?
N3 Cu1 O1 92.35(10) . . ?
N3 Cu1 N1 170.25(12) . . ?
N3 Cu1 N2 111.95(12) . . ?
N3 Cu1 N5 79.54(11) . . ?
N5 Cu1 N1 95.47(10) . . ?
N5 Cu1 N2 97.89(10) . . ?
C13 O1 Cu1 126.4(2) . . ?
C1 N1 Cu1 124.7(3) . . ?
C1 N1 C12 117.9(3) . . ?
C12 N1 Cu1 117.4(2) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(4) . . ?
C2 C1 H1 118.5 . . ?
C22 O2 H2 109.5 . . ?
C10 N2 Cu1 131.4(3) . . ?
C10 N2 C11 118.7(4) . . ?
C11 N2 Cu1 109.8(2) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 H2A 120.5 . . ?
N4 N3 Cu1 117.02(19) . . ?
C19 N3 Cu1 127.2(2) . . ?
C19 N3 N4 115.8(3) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C20 N4 N3 110.9(2) . . ?
C3 C4 C5 124.1(5) . . ?
C3 C4 C12 117.0(4) . . ?
C12 C4 C5 118.9(5) . . ?
N8 N5 Cu1 123.45(18) . . ?
C20 N5 Cu1 112.5(2) . . ?
C20 N5 N8 118.2(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(5) . . ?
C6 C5 H5 119.2 . . ?
C36 N6 C32 117.3(3) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(5) . . ?
C7 C6 H6 119.1 . . ?
C31 N7 C27 117.7(3) . . ?
C8 C7 C6 125.0(5) . . ?
C8 C7 C11 116.5(5) . . ?
C11 C7 C6 118.5(5) . . ?
N5 N8 C32 117.4(2) . . ?
C27 N8 N5 114.1(2) . . ?
C27 N8 C32 126.8(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(5) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.4(5) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 122.1(5) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N2 C11 C7 122.5(4) . . ?
N2 C11 C12 117.6(3) . . ?
C7 C11 C12 119.9(4) . . ?
N1 C12 C4 122.5(4) . . ?
N1 C12 C11 118.2(3) . . ?
C4 C12 C11 119.3(4) . . ?
O1 C13 C14 119.2(3) . . ?
O1 C13 C18 124.5(3) . . ?
C14 C13 C18 116.3(3) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 C13 122.8(3) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 Cl2 119.7(3) . . ?
C17 C16 Cl2 119.8(3) . . ?
C17 C16 C15 120.6(3) . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(3) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C19 123.3(3) . . ?
C17 C18 C13 119.9(3) . . ?
C17 C18 C19 116.7(3) . . ?
N3 C19 C18 124.3(3) . . ?
N3 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
N4 C20 N5 119.7(3) . . ?
N4 C20 C21 114.1(3) . . ?
N5 C20 C21 126.2(3) . . ?
C22 C21 C20 119.6(3) . . ?
C26 C21 C20 121.8(3) . . ?
C26 C21 C22 118.6(3) . . ?
O2 C22 C21 122.8(3) . . ?
O2 C22 C23 117.6(3) . . ?
C23 C22 C21 119.6(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 Cl1 120.0(3) . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 Cl1 119.6(3) . . ?
C21 C26 C25 120.5(3) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
N7 C27 N8 118.5(3) . . ?
N7 C27 C28 121.8(3) . . ?
C28 C27 N8 119.8(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.5(3) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 122.1 . . ?
C31 C30 C29 115.9(3) . . ?
C31 C30 H30 122.1 . . ?
N7 C31 Br1 115.1(2) . . ?
N7 C31 C30 125.6(3) . . ?
C30 C31 Br1 119.3(3) . . ?
N6 C32 N8 113.3(3) . . ?
N6 C32 C33 122.1(3) . . ?
C33 C32 N8 124.6(3) . . ?
C32 C33 H33 121.3 . . ?
C34 C33 C32 117.4(3) . . ?
C34 C33 H33 121.3 . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.3(4) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 122.3 . . ?
C36 C35 C34 115.5(3) . . ?
C36 C35 H35 122.3 . . ?
N6 C36 Br2 115.4(3) . . ?
N6 C36 C35 126.4(3) . . ?
C35 C36 Br2 118.3(3) . . ?
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
Br1 C31 1.901(3) . ?
Cu1 O1 1.933(2) . ?
Cu1 N1 2.050(3) . ?
Cu1 N2 2.269(3) . ?
Cu1 N3 1.931(3) . ?
Cu1 N5 1.979(3) . ?
Cl1 C25 1.739(4) . ?
O1 C13 1.303(4) . ?
N1 C1 1.333(5) . ?
N1 C12 1.345(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.395(6) . ?
Br2 C36 1.912(4) . ?
Cl2 C16 1.754(4) . ?
O2 H2 0.8200 . ?
O2 C22 1.351(4) . ?
N2 C10 1.312(5) . ?
N2 C11 1.361(5) . ?
C2 H2A 0.9300 . ?
C2 C3 1.347(7) . ?
N3 N4 1.395(4) . ?
N3 C19 1.297(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(7) . ?
N4 C20 1.329(4) . ?
C4 C5 1.420(7) . ?
C4 C12 1.420(5) . ?
N5 N8 1.411(3) . ?
N5 C20 1.348(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.324(8) . ?
N6 C32 1.338(4) . ?
N6 C36 1.316(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.432(7) . ?
N7 C27 1.330(4) . ?
N7 C31 1.322(4) . ?
C7 C8 1.377(8) . ?
C7 C11 1.408(5) . ?
N8 C27 1.403(4) . ?
N8 C32 1.422(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.351(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.414(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.425(6) . ?
C13 C14 1.416(5) . ?
C13 C18 1.422(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(5) . ?
C16 C17 1.363(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.411(5) . ?
C18 C19 1.426(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.491(4) . ?
C21 C22 1.410(5) . ?
C21 C26 1.387(5) . ?
C22 C23 1.387(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.365(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(5) . ?
C25 C26 1.387(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.394(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.374(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.372(5) . ?
C32 C33 1.389(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.371(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.365(5) . ?
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
O2 H2 N4 0.82 1.88 2.594(4) 144.6 . 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
Cu1 O1 C13 C14 -169.1(3) . . . . ?
Cu1 O1 C13 C18 11.5(5) . . . . ?
Cu1 N1 C1 C2 176.1(3) . . . . ?
Cu1 N1 C12 C4 -176.7(3) . . . . ?
Cu1 N1 C12 C11 3.6(4) . . . . ?
Cu1 N2 C10 C9 -177.9(3) . . . . ?
Cu1 N2 C11 C7 178.3(3) . . . . ?
Cu1 N2 C11 C12 -2.0(4) . . . . ?
Cu1 N3 N4 C20 -1.6(3) . . . . ?
Cu1 N3 C19 C18 -1.3(5) . . . . ?
Cu1 N5 N8 C27 83.2(3) . . . . ?
Cu1 N5 N8 C32 -83.0(3) . . . . ?
Cu1 N5 C20 N4 -6.2(4) . . . . ?
Cu1 N5 C20 C21 174.4(2) . . . . ?
Cl1 C25 C26 C21 179.8(3) . . . . ?
O1 C13 C14 C15 178.8(4) . . . . ?
O1 C13 C18 C17 -178.8(3) . . . . ?
O1 C13 C18 C19 2.3(5) . . . . ?
N1 C1 C2 C3 0.6(6) . . . . ?
C1 N1 C12 C4 0.7(5) . . . . ?
C1 N1 C12 C11 -179.1(3) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
Cl2 C16 C17 C18 178.4(3) . . . . ?
O2 C22 C23 C24 -177.0(4) . . . . ?
N2 C11 C12 N1 -0.8(5) . . . . ?
N2 C11 C12 C4 179.4(3) . . . . ?
C2 C3 C4 C5 178.4(4) . . . . ?
C2 C3 C4 C12 -0.5(6) . . . . ?
N3 N4 C20 N5 5.1(4) . . . . ?
N3 N4 C20 C21 -175.4(3) . . . . ?
C3 C4 C5 C6 -178.5(5) . . . . ?
C3 C4 C12 N1 0.0(5) . . . . ?
C3 C4 C12 C11 179.8(3) . . . . ?
N4 N3 C19 C18 179.0(3) . . . . ?
N4 C20 C21 C22 32.0(4) . . . . ?
N4 C20 C21 C26 -145.8(3) . . . . ?
C4 C5 C6 C7 -1.6(8) . . . . ?
N5 N8 C27 N7 -148.9(3) . . . . ?
N5 N8 C27 C28 30.8(4) . . . . ?
N5 N8 C32 N6 -18.3(4) . . . . ?
N5 N8 C32 C33 163.2(3) . . . . ?
N5 C20 C21 C22 -148.6(3) . . . . ?
N5 C20 C21 C26 33.6(5) . . . . ?
C5 C4 C12 N1 -178.9(4) . . . . ?
C5 C4 C12 C11 0.9(5) . . . . ?
C5 C6 C7 C8 -179.2(5) . . . . ?
C5 C6 C7 C11 1.6(7) . . . . ?
N6 C32 C33 C34 0.8(6) . . . . ?
C6 C7 C8 C9 -179.2(5) . . . . ?
C6 C7 C11 N2 179.4(4) . . . . ?
C6 C7 C11 C12 -0.3(6) . . . . ?
N7 C27 C28 C29 -1.3(5) . . . . ?
C7 C8 C9 C10 0.0(8) . . . . ?
C7 C11 C12 N1 178.9(3) . . . . ?
C7 C11 C12 C4 -0.9(5) . . . . ?
N8 N5 C20 N4 -160.2(3) . . . . ?
N8 N5 C20 C21 20.4(4) . . . . ?
N8 C27 C28 C29 178.9(3) . . . . ?
N8 C32 C33 C34 179.2(3) . . . . ?
C8 C7 C11 N2 0.1(6) . . . . ?
C8 C7 C11 C12 -179.6(4) . . . . ?
C8 C9 C10 N2 -0.2(8) . . . . ?
C10 N2 C11 C7 -0.3(5) . . . . ?
C10 N2 C11 C12 179.4(3) . . . . ?
C11 N2 C10 C9 0.3(6) . . . . ?
C11 C7 C8 C9 0.1(7) . . . . ?
C12 N1 C1 C2 -1.0(5) . . . . ?
C12 C4 C5 C6 0.3(7) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C13 C18 C19 N3 -7.7(6) . . . . ?
C14 C13 C18 C17 1.7(5) . . . . ?
C14 C13 C18 C19 -177.1(3) . . . . ?
C14 C15 C16 Cl2 -178.4(3) . . . . ?
C14 C15 C16 C17 2.2(6) . . . . ?
C15 C16 C17 C18 -2.2(5) . . . . ?
C16 C17 C18 C13 0.1(5) . . . . ?
C16 C17 C18 C19 179.1(3) . . . . ?
C17 C18 C19 N3 173.4(3) . . . . ?
C18 C13 C14 C15 -1.7(6) . . . . ?
C19 N3 N4 C20 178.1(3) . . . . ?
C20 N5 N8 C27 -125.8(3) . . . . ?
C20 N5 N8 C32 68.1(4) . . . . ?
C20 C21 C22 O2 -1.7(5) . . . . ?
C20 C21 C22 C23 179.0(3) . . . . ?
C20 C21 C26 C25 179.1(3) . . . . ?
C21 C22 C23 C24 2.3(6) . . . . ?
C22 C21 C26 C25 1.3(5) . . . . ?
C22 C23 C24 C25 0.6(6) . . . . ?
C23 C24 C25 Cl1 179.3(3) . . . . ?
C23 C24 C25 C26 -2.5(6) . . . . ?
C24 C25 C26 C21 1.6(5) . . . . ?
C26 C21 C22 O2 176.1(3) . . . . ?
C26 C21 C22 C23 -3.2(5) . . . . ?
C27 N7 C31 Br1 179.4(2) . . . . ?
C27 N7 C31 C30 0.0(5) . . . . ?
C27 N8 C32 N6 177.5(3) . . . . ?
C27 N8 C32 C33 -1.0(5) . . . . ?
C27 C28 C29 C30 0.8(5) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C29 C30 C31 Br1 -179.9(3) . . . . ?
C29 C30 C31 N7 -0.5(6) . . . . ?
C31 N7 C27 N8 -179.3(3) . . . . ?
C31 N7 C27 C28 0.9(5) . . . . ?
C32 N6 C36 Br2 179.5(2) . . . . ?
C32 N6 C36 C35 -1.3(6) . . . . ?
C32 N8 C27 N7 15.7(5) . . . . ?
C32 N8 C27 C28 -164.5(3) . . . . ?
C32 C33 C34 C35 -0.3(6) . . . . ?
C33 C34 C35 C36 -0.9(7) . . . . ?
C34 C35 C36 Br2 -179.1(3) . . . . ?
C34 C35 C36 N6 1.7(6) . . . . ?
C36 N6 C32 N8 -178.7(3) . . . . ?
C36 N6 C32 C33 -0.1(5) . . . . ?
