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#$Date: 2023-08-09 01:52:47 +0300 (Wed, 09 Aug 2023) $
#$Revision: 285588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/36/7713668.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_7713668
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 Br4 Cu N8 O2'
_chemical_formula_sum            'C36 H22 Br4 Cu N8 O2'
_chemical_formula_weight         981.80
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2022-12-18 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                111.137(4)
_cell_angle_beta                 102.735(4)
_cell_angle_gamma                102.469(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4205(11)
_cell_length_b                   12.1977(11)
_cell_length_c                   14.9072(13)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.61
_cell_volume                     1786.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0710
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57211
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    5.129
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             958
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8213
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0419
_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)+(0.0418P)²+2.0811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                5932
_reflns_number_total             8213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt01750h2.cif
_cod_data_source_block           cu
_cod_database_code               7713668
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.53652(5) 0.82261(4) 0.48729(4) 0.07564(16) Uani 1 1 d . . .
Cu1 Cu 0.78405(4) 0.40612(4) 0.19460(3) 0.04019(11) Uani 1 1 d . . .
O1 O 0.8434(3) 0.4167(3) 0.0856(2) 0.0526(7) Uani 1 1 d . . .
N1 N 0.5750(3) 0.3200(3) 0.0996(2) 0.0527(8) Uani 1 1 d . . .
C1 C 0.8026(5) 0.6759(4) 0.2655(4) 0.0634(11) Uani 1 1 d . . .
H1 H 0.8884 0.6912 0.2959 0.076 Uiso 1 1 calc R . .
Br2 Br 1.01187(4) 0.04586(4) -0.20492(3) 0.06211(13) Uani 1 1 d U . .
O2 O 0.7728(4) 0.0652(3) 0.3266(2) 0.0694(8) Uani 1 1 d . . .
H2 H 0.7952 0.0951 0.2894 0.104 Uiso 1 1 calc R . .
N2 N 0.7265(3) 0.5580(3) 0.2106(2) 0.0476(7) Uani 1 1 d . . .
C2 C 0.7584(7) 0.7764(5) 0.2789(5) 0.0835(17) Uani 1 1 d . . .
H2A H 0.8136 0.8573 0.3176 0.100 Uiso 1 1 calc R . .
N3 N 0.8551(3) 0.2765(3) 0.1974(2) 0.0427(7) Uani 1 1 d . . .
C3 C 0.6335(8) 0.7544(6) 0.2347(5) 0.0900(19) Uani 1 1 d . . .
H3 H 0.6028 0.8210 0.2446 0.108 Uiso 1 1 calc R . .
Br4 Br 0.43088(6) -0.01063(5) 0.17619(6) 0.1027(2) Uani 1 1 d . . .
N4 N 0.8580(3) 0.2466(3) 0.2798(2) 0.0469(7) Uani 1 1 d . . .
C4 C 0.5511(5) 0.6352(6) 0.1755(4) 0.0738(15) Uani 1 1 d . . .
N5 N 0.7697(3) 0.4035(3) 0.3236(2) 0.0393(6) Uani 1 1 d . . .
C5 C 0.4206(7) 0.6044(7) 0.1231(5) 0.0940(18) Uani 1 1 d U . .
H5 H 0.3862 0.6681 0.1285 0.113 Uiso 1 1 calc R . .
N6 N 0.6802(3) 0.4451(3) 0.3670(2) 0.0379(6) Uani 1 1 d . . .
C6 C 0.3465(6) 0.4888(8) 0.0670(5) 0.099(2) Uani 1 1 d . . .
H6 H 0.2616 0.4734 0.0335 0.119 Uiso 1 1 calc R . .
N7 N 0.5474(3) 0.2426(3) 0.2803(2) 0.0478(7) Uani 1 1 d . . .
C7 C 0.3923(5) 0.3851(6) 0.0559(4) 0.0783(15) Uani 1 1 d . . .
N8 N 0.6307(3) 0.6296(3) 0.4290(2) 0.0430(7) Uani 1 1 d . . .
C8 C 0.3202(6) 0.2612(8) -0.0013(4) 0.106(2) Uani 1 1 d . . .
H8 H 0.2343 0.2402 -0.0355 0.127 Uiso 1 1 calc R . .
C9 C 0.3721(6) 0.1701(7) -0.0083(4) 0.104(2) Uani 1 1 d . . .
H9 H 0.3231 0.0869 -0.0471 0.125 Uiso 1 1 calc R . .
C10 C 0.5021(5) 0.2041(5) 0.0444(3) 0.0753(13) Uani 1 1 d . . .
H10 H 0.5380 0.1415 0.0398 0.090 Uiso 1 1 calc R . .
C11 C 0.5226(4) 0.4114(5) 0.1059(3) 0.0564(10) Uani 1 1 d . . .
C12 C 0.6025(4) 0.5366(4) 0.1659(3) 0.0525(10) Uani 1 1 d . . .
C13 C 0.8827(3) 0.3362(3) 0.0270(3) 0.0441(8) Uani 1 1 d . . .
C14 C 0.9029(4) 0.3466(4) -0.0606(3) 0.0540(10) Uani 1 1 d . . .
H14 H 0.8896 0.4132 -0.0729 0.065 Uiso 1 1 calc R . .
C15 C 0.9409(4) 0.2633(4) -0.1277(3) 0.0538(9) Uani 1 1 d . . .
H15 H 0.9520 0.2731 -0.1846 0.065 Uiso 1 1 calc R . .
C16 C 0.9627(4) 0.1645(4) -0.1102(3) 0.0473(8) Uani 1 1 d . . .
C17 C 0.9501(4) 0.1516(4) -0.0256(3) 0.0497(9) Uani 1 1 d . . .
H17 H 0.9681 0.0861 -0.0139 0.060 Uiso 1 1 calc R . .
C18 C 0.9103(4) 0.2353(3) 0.0447(3) 0.0453(8) Uani 1 1 d . . .
C19 C 0.9016(4) 0.2154(4) 0.1320(3) 0.0500(9) Uani 1 1 d . . .
H19 H 0.9315 0.1544 0.1424 0.060 Uiso 1 1 calc R . .
C20 C 0.8059(3) 0.3130(3) 0.3413(3) 0.0406(7) Uani 1 1 d . . .
C21 C 0.7973(3) 0.2804(3) 0.4268(3) 0.0423(8) Uani 1 1 d . . .
C22 C 0.7793(4) 0.1578(4) 0.4142(3) 0.0496(9) Uani 1 1 d . . .
C23 C 0.7684(4) 0.1266(4) 0.4937(4) 0.0620(11) Uani 1 1 d . . .
H23 H 0.7522 0.0443 0.4836 0.074 Uiso 1 1 calc R . .
C24 C 0.7814(4) 0.2157(4) 0.5865(3) 0.0614(11) Uani 1 1 d . A .
H24 H 0.7741 0.1942 0.6393 0.074 Uiso 1 1 calc R . .
C25 C 0.8054(4) 0.3377(4) 0.6008(3) 0.0536(9) Uani 1 1 d . . .
C26 C 0.8118(3) 0.3694(4) 0.5215(3) 0.0467(8) Uani 1 1 d . A .
H26 H 0.8260 0.4518 0.5319 0.056 Uiso 1 1 calc R . .
C27 C 0.5554(3) 0.3610(3) 0.3297(3) 0.0404(7) Uani 1 1 d . . .
C28 C 0.4351(4) 0.1570(4) 0.2441(3) 0.0558(10) Uani 1 1 d . . .
C29 C 0.3242(4) 0.1773(4) 0.2520(4) 0.0684(12) Uani 1 1 d . . .
H29 H 0.2474 0.1130 0.2244 0.082 Uiso 1 1 calc R . .
C30 C 0.3337(4) 0.2994(4) 0.3037(4) 0.0722(13) Uani 1 1 d . . .
H30 H 0.2614 0.3192 0.3118 0.087 Uiso 1 1 calc R . .
C31 C 0.4486(4) 0.3929(4) 0.3436(4) 0.0591(10) Uani 1 1 d . . .
H31 H 0.4548 0.4754 0.3790 0.071 Uiso 1 1 calc R . .
C32 C 0.7197(3) 0.5739(3) 0.4251(2) 0.0391(7) Uani 1 1 d . . .
C33 C 0.6687(4) 0.7508(3) 0.4842(3) 0.0478(8) Uani 1 1 d . . .
C34 C 0.7919(4) 0.8255(4) 0.5387(3) 0.0553(10) Uani 1 1 d . . .
H34 H 0.8130 0.9105 0.5770 0.066 Uiso 1 1 calc R . .
C35 C 0.8820(4) 0.7677(4) 0.5333(3) 0.0571(10) Uani 1 1 d . . .
H35 H 0.9671 0.8141 0.5688 0.068 Uiso 1 1 calc R . .
C36 C 0.8480(3) 0.6415(4) 0.4759(3) 0.0497(9) Uani 1 1 d . . .
H36 H 0.9093 0.6024 0.4712 0.060 Uiso 1 1 calc R . .
Br3 Br 0.8575(12) 0.4556(8) 0.7241(5) 0.0815(5) Uani 0.185(13) 1 d P A 2
Br3' Br 0.8205(4) 0.46390(16) 0.73018(11) 0.0815(5) Uani 0.815(13) 1 d P A 1
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
O1 Cu1 N3 92.41(11) . . ?
O1 Cu1 N5 165.27(11) . . ?
N3 Cu1 N5 79.44(11) . . ?
O1 Cu1 N2 90.63(11) . . ?
N3 Cu1 N2 172.31(13) . . ?
N5 Cu1 N2 96.05(11) . . ?
O1 Cu1 N1 95.59(12) . . ?
N3 Cu1 N1 109.70(13) . . ?
N5 Cu1 N1 98.69(12) . . ?
N2 Cu1 N1 76.99(13) . . ?
C13 O1 Cu1 126.5(2) . . ?
C10 N1 C11 118.4(4) . . ?
C10 N1 Cu1 132.0(3) . . ?
C11 N1 Cu1 109.5(3) . . ?
N2 C1 C2 122.6(5) . . ?
N2 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C22 O2 H2 109.5 . . ?
C1 N2 C12 118.3(4) . . ?
C1 N2 Cu1 124.4(3) . . ?
C12 N2 Cu1 117.2(3) . . ?
C3 C2 C1 118.9(5) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C19 N3 N4 116.2(3) . . ?
C19 N3 Cu1 127.1(2) . . ?
N4 N3 Cu1 116.7(2) . . ?
C2 C3 C4 121.2(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C20 N4 N3 111.3(3) . . ?
C3 C4 C5 124.8(5) . . ?
C3 C4 C12 117.0(5) . . ?
C5 C4 C12 118.3(6) . . ?
C20 N5 N6 117.9(3) . . ?
C20 N5 Cu1 113.0(2) . . ?
N6 N5 Cu1 122.9(2) . . ?
C6 C5 C4 122.1(5) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C32 N6 N5 113.9(3) . . ?
C32 N6 C27 126.8(3) . . ?
N5 N6 C27 117.6(3) . . ?
C5 C6 C7 122.2(5) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C28 N7 C27 118.0(3) . . ?
C8 C7 C11 116.8(5) . . ?
C8 C7 C6 125.5(6) . . ?
C11 C7 C6 117.7(6) . . ?
C33 N8 C32 117.6(3) . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 118.3(6) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N1 C10 C9 123.0(6) . . ?
N1 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N1 C11 C7 122.2(5) . . ?
N1 C11 C12 118.0(3) . . ?
C7 C11 C12 119.8(4) . . ?
N2 C12 C11 118.1(3) . . ?
N2 C12 C4 122.0(4) . . ?
C11 C12 C4 119.8(4) . . ?
O1 C13 C14 119.5(3) . . ?
O1 C13 C18 124.5(3) . . ?
C14 C13 C18 116.0(3) . . ?
C15 C14 C13 123.0(4) . . ?
C15 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 Br2 119.6(3) . . ?
C15 C16 Br2 119.8(3) . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 117.3(3) . . ?
C17 C18 C13 119.5(3) . . ?
C19 C18 C13 123.1(3) . . ?
N3 C19 C18 124.3(3) . . ?
N3 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
N4 C20 N5 119.2(3) . . ?
N4 C20 C21 114.5(3) . . ?
N5 C20 C21 126.2(3) . . ?
C26 C21 C22 118.3(3) . . ?
C26 C21 C20 121.6(3) . . ?
C22 C21 C20 120.0(3) . . ?
O2 C22 C23 117.0(4) . . ?
O2 C22 C21 123.0(3) . . ?
C23 C22 C21 120.0(4) . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 Br3 119.4(4) . . ?
C26 C25 Br3 118.9(4) . . ?
C24 C25 Br3' 119.8(3) . . ?
C26 C25 Br3' 119.5(3) . . ?
Br3 C25 Br3' 13.7(3) . . ?
C25 C26 C21 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
N7 C27 C31 121.0(3) . . ?
N7 C27 N6 113.5(3) . . ?
C31 C27 N6 125.5(3) . . ?
N7 C28 C29 126.1(4) . . ?
N7 C28 Br4 115.8(3) . . ?
C29 C28 Br4 118.1(3) . . ?
C28 C29 C30 115.4(4) . . ?
C28 C29 H29 122.3 . . ?
C30 C29 H29 122.3 . . ?
C29 C30 C31 121.1(4) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C27 118.4(4) . . ?
C30 C31 H31 120.8 . . ?
C27 C31 H31 120.8 . . ?
N8 C32 C36 121.4(3) . . ?
N8 C32 N6 118.0(3) . . ?
C36 C32 N6 120.6(3) . . ?
N8 C33 C34 125.7(3) . . ?
N8 C33 Br1 115.1(3) . . ?
C34 C33 Br1 119.2(3) . . ?
C35 C34 C33 116.2(4) . . ?
C35 C34 H34 121.9 . . ?
C33 C34 H34 121.9 . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C32 118.4(3) . . ?
C35 C36 H36 120.8 . . ?
C32 C36 H36 120.8 . . ?
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 C33 1.902(4) . ?
Cu1 O1 1.928(2) . ?
Cu1 N3 1.935(3) . ?
Cu1 N5 1.977(3) . ?
Cu1 N2 2.048(3) . ?
Cu1 N1 2.272(3) . ?
O1 C13 1.293(4) . ?
N1 C10 1.312(6) . ?
N1 C11 1.359(5) . ?
C1 N2 1.338(5) . ?
C1 C2 1.390(6) . ?
C1 H1 0.9300 . ?
Br2 C16 1.906(4) . ?
O2 C22 1.357(5) . ?
O2 H2 0.8200 . ?
N2 C12 1.348(5) . ?
C2 C3 1.354(9) . ?
C2 H2A 0.9300 . ?
N3 C19 1.290(4) . ?
N3 N4 1.398(4) . ?
C3 C4 1.378(8) . ?
C3 H3 0.9300 . ?
Br4 C28 1.910(4) . ?
N4 C20 1.327(4) . ?
C4 C5 1.417(8) . ?
C4 C12 1.424(5) . ?
N5 C20 1.348(4) . ?
N5 N6 1.414(4) . ?
C5 C6 1.314(9) . ?
C5 H5 0.9300 . ?
N6 C32 1.401(4) . ?
N6 C27 1.415(4) . ?
C6 C7 1.440(8) . ?
C6 H6 0.9300 . ?
N7 C28 1.317(5) . ?
N7 C27 1.335(4) . ?
C7 C8 1.383(9) . ?
C7 C11 1.416(6) . ?
N8 C33 1.319(5) . ?
N8 C32 1.339(4) . ?
C8 C9 1.351(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.421(6) . ?
C13 C14 1.420(5) . ?
C13 C18 1.430(5) . ?
C14 C15 1.367(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(5) . ?
C17 C18 1.409(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.427(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.483(5) . ?
C21 C26 1.382(5) . ?
C21 C22 1.400(5) . ?
C22 C23 1.391(5) . ?
C23 C24 1.368(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(5) . ?
C25 Br3 1.744(9) . ?
C25 Br3' 1.928(5) . ?
C26 H26 0.9300 . ?
C27 C31 1.393(5) . ?
C28 C29 1.364(6) . ?
C29 C30 1.374(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C36 1.393(5) . ?
C33 C34 1.370(6) . ?
C34 C35 1.368(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
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
O2 H2 N4 0.82 1.90 2.610(4) 144.0 .
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
N3 Cu1 O1 C13 15.5(3) . . . . ?
N5 Cu1 O1 C13 71.3(6) . . . . ?
N2 Cu1 O1 C13 -171.6(3) . . . . ?
N1 Cu1 O1 C13 -94.6(3) . . . . ?
O1 Cu1 N1 C10 89.4(4) . . . . ?
N3 Cu1 N1 C10 -5.2(4) . . . . ?
N5 Cu1 N1 C10 -87.0(4) . . . . ?
N2 Cu1 N1 C10 178.7(4) . . . . ?
O1 Cu1 N1 C11 -91.3(2) . . . . ?
N3 Cu1 N1 C11 174.1(2) . . . . ?
N5 Cu1 N1 C11 92.3(3) . . . . ?
N2 Cu1 N1 C11 -1.9(2) . . . . ?
C2 C1 N2 C12 0.7(6) . . . . ?
C2 C1 N2 Cu1 -176.5(3) . . . . ?
O1 Cu1 N2 C1 -84.1(3) . . . . ?
N3 Cu1 N2 C1 29.2(11) . . . . ?
N5 Cu1 N2 C1 82.8(3) . . . . ?
N1 Cu1 N2 C1 -179.7(3) . . . . ?
O1 Cu1 N2 C12 98.7(3) . . . . ?
N3 Cu1 N2 C12 -148.0(8) . . . . ?
N5 Cu1 N2 C12 -94.4(3) . . . . ?
N1 Cu1 N2 C12 3.1(2) . . . . ?
N2 C1 C2 C3 0.0(7) . . . . ?
O1 Cu1 N3 C19 -10.2(4) . . . . ?
N5 Cu1 N3 C19 -177.9(4) . . . . ?
N2 Cu1 N3 C19 -123.4(9) . . . . ?
N1 Cu1 N3 C19 86.6(4) . . . . ?
O1 Cu1 N3 N4 168.9(3) . . . . ?
N5 Cu1 N3 N4 1.3(2) . . . . ?
N2 Cu1 N3 N4 55.8(10) . . . . ?
N1 Cu1 N3 N4 -94.3(3) . . . . ?
C1 C2 C3 C4 -1.4(8) . . . . ?
C19 N3 N4 C20 -178.8(3) . . . . ?
Cu1 N3 N4 C20 1.9(4) . . . . ?
C2 C3 C4 C5 -177.1(5) . . . . ?
C2 C3 C4 C12 2.1(7) . . . . ?
O1 Cu1 N5 C20 -61.4(6) . . . . ?
N3 Cu1 N5 C20 -4.2(2) . . . . ?
N2 Cu1 N5 C20 -177.9(2) . . . . ?
N1 Cu1 N5 C20 104.4(2) . . . . ?
O1 Cu1 N5 N6 147.0(4) . . . . ?
N3 Cu1 N5 N6 -155.8(3) . . . . ?
N2 Cu1 N5 N6 30.5(3) . . . . ?
N1 Cu1 N5 N6 -47.2(3) . . . . ?
C3 C4 C5 C6 179.6(6) . . . . ?
C12 C4 C5 C6 0.4(8) . . . . ?
C20 N5 N6 C32 126.3(3) . . . . ?
Cu1 N5 N6 C32 -83.3(3) . . . . ?
C20 N5 N6 C27 -67.6(4) . . . . ?
Cu1 N5 N6 C27 82.7(3) . . . . ?
C4 C5 C6 C7 0.7(9) . . . . ?
C5 C6 C7 C8 179.7(6) . . . . ?
C5 C6 C7 C11 -1.4(8) . . . . ?
C11 C7 C8 C9 0.3(9) . . . . ?
C6 C7 C8 C9 179.1(6) . . . . ?
C7 C8 C9 C10 0.2(10) . . . . ?
C11 N1 C10 C9 -0.2(7) . . . . ?
Cu1 N1 C10 C9 179.1(4) . . . . ?
C8 C9 C10 N1 -0.2(9) . . . . ?
C10 N1 C11 C7 0.7(6) . . . . ?
Cu1 N1 C11 C7 -178.7(3) . . . . ?
C10 N1 C11 C12 -180.0(4) . . . . ?
Cu1 N1 C11 C12 0.6(4) . . . . ?
C8 C7 C11 N1 -0.7(7) . . . . ?
C6 C7 C11 N1 -179.7(4) . . . . ?
C8 C7 C11 C12 180.0(4) . . . . ?
C6 C7 C11 C12 1.0(6) . . . . ?
C1 N2 C12 C11 178.7(3) . . . . ?
Cu1 N2 C12 C11 -4.0(4) . . . . ?
C1 N2 C12 C4 0.1(5) . . . . ?
Cu1 N2 C12 C4 177.5(3) . . . . ?
N1 C11 C12 N2 2.1(5) . . . . ?
C7 C11 C12 N2 -178.6(4) . . . . ?
N1 C11 C12 C4 -179.3(3) . . . . ?
C7 C11 C12 C4 0.0(6) . . . . ?
C3 C4 C12 N2 -1.4(6) . . . . ?
C5 C4 C12 N2 177.8(4) . . . . ?
C3 C4 C12 C11 180.0(4) . . . . ?
C5 C4 C12 C11 -0.7(6) . . . . ?
Cu1 O1 C13 C14 169.3(3) . . . . ?
Cu1 O1 C13 C18 -11.8(5) . . . . ?
O1 C13 C14 C15 -178.2(4) . . . . ?
C18 C13 C14 C15 2.8(6) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C14 C15 C16 C17 -1.8(6) . . . . ?
C14 C15 C16 Br2 178.5(3) . . . . ?
C15 C16 C17 C18 2.3(6) . . . . ?
Br2 C16 C17 C18 -178.1(3) . . . . ?
C16 C17 C18 C19 -179.1(4) . . . . ?
C16 C17 C18 C13 -0.1(6) . . . . ?
O1 C13 C18 C17 178.7(4) . . . . ?
C14 C13 C18 C17 -2.3(5) . . . . ?
O1 C13 C18 C19 -2.4(6) . . . . ?
C14 C13 C18 C19 176.6(4) . . . . ?
N4 N3 C19 C18 -178.1(4) . . . . ?
Cu1 N3 C19 C18 1.0(6) . . . . ?
C17 C18 C19 N3 -173.0(4) . . . . ?
C13 C18 C19 N3 8.1(6) . . . . ?
N3 N4 C20 N5 -5.8(5) . . . . ?
N3 N4 C20 C21 176.0(3) . . . . ?
N6 N5 C20 N4 160.1(3) . . . . ?
Cu1 N5 C20 N4 7.0(4) . . . . ?
N6 N5 C20 C21 -21.9(5) . . . . ?
Cu1 N5 C20 C21 -175.0(3) . . . . ?
N4 C20 C21 C26 145.0(4) . . . . ?
N5 C20 C21 C26 -33.0(5) . . . . ?
N4 C20 C21 C22 -32.2(5) . . . . ?
N5 C20 C21 C22 149.7(4) . . . . ?
C26 C21 C22 O2 -175.4(4) . . . . ?
C20 C21 C22 O2 2.0(6) . . . . ?
C26 C21 C22 C23 4.0(6) . . . . ?
C20 C21 C22 C23 -178.6(4) . . . . ?
O2 C22 C23 C24 176.1(4) . . . . ?
C21 C22 C23 C24 -3.3(6) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 C24 C25 C26 2.4(6) . . . . ?
C23 C24 C25 Br3 -165.5(6) . . . . ?
C23 C24 C25 Br3' 178.7(4) . . . . ?
C24 C25 C26 C21 -1.6(6) . . . . ?
Br3 C25 C26 C21 166.4(6) . . . . ?
Br3' C25 C26 C21 -177.9(3) . . . . ?
C22 C21 C26 C25 -1.7(5) . . . . ?
C20 C21 C26 C25 -179.0(3) . . . . ?
C28 N7 C27 C31 0.8(5) . . . . ?
C28 N7 C27 N6 178.9(3) . . . . ?
C32 N6 C27 N7 -177.1(3) . . . . ?
N5 N6 C27 N7 18.8(4) . . . . ?
C32 N6 C27 C31 0.9(6) . . . . ?
N5 N6 C27 C31 -163.1(3) . . . . ?
C27 N7 C28 C29 0.0(6) . . . . ?
C27 N7 C28 Br4 -179.1(3) . . . . ?
N7 C28 C29 C30 -0.5(7) . . . . ?
Br4 C28 C29 C30 178.6(4) . . . . ?
C28 C29 C30 C31 0.2(8) . . . . ?
C29 C30 C31 C27 0.5(7) . . . . ?
N7 C27 C31 C30 -1.0(6) . . . . ?
N6 C27 C31 C30 -179.0(4) . . . . ?
C33 N8 C32 C36 -1.1(5) . . . . ?
C33 N8 C32 N6 179.8(3) . . . . ?
N5 N6 C32 N8 149.0(3) . . . . ?
C27 N6 C32 N8 -15.5(5) . . . . ?
N5 N6 C32 C36 -30.0(4) . . . . ?
C27 N6 C32 C36 165.4(3) . . . . ?
C32 N8 C33 C34 -0.2(6) . . . . ?
C32 N8 C33 Br1 -179.2(2) . . . . ?
N8 C33 C34 C35 0.8(6) . . . . ?
Br1 C33 C34 C35 179.8(3) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C35 C36 C32 -1.2(6) . . . . ?
N8 C32 C36 C35 1.9(6) . . . . ?
N6 C32 C36 C35 -179.1(3) . . . . ?
