#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:54:03 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/97/7239726.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_7239726
loop_
_publ_author_name
'Wang, Jun'
'Chen, Ning-Ning'
'Zhang, Chen'
'Jia, Li-Yong'
'Fan, Liming'
_publ_section_title
;
 Functional group induced structural diversities and photocatalytic,
 magnetic and luminescence sensing properties of four cobalt(ii)
 coordination polymers based on 1,3,5-tris(2-methylimidazol-1-yl)benzene
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              811
_journal_page_last               820
_journal_paper_doi               10.1039/C9CE01474H
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C34 H24 Br2 Co2 N6 O8'
_chemical_formula_weight         922.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-08-11 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.73(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.816(12)
_cell_length_b                   9.466(5)
_cell_length_c                   33.049(13)
_cell_measurement_reflns_used    9712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.81
_cell_volume                     9002(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0651
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            254943
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.663
_diffrn_reflns_theta_min         2.831
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS:Bruker, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         10462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0385P)²+10.1237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7935
_reflns_number_total             10462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01474h2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
;Adding full bibliography for 7239726--7239729.cif.

 Adding full bibliography for 7239726--7239729.cif.
;
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_database_code               7239726
_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   0.615
_shelx_estimated_absorpt_t_max   0.642
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'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
Br1A Br 0.19438(19) 0.5767(18) 0.4443(4) 0.139(2) Uani 0.334(13) 1 d . . P A 1
Br1B Br 0.19206(6) 0.61957(15) 0.43454(6) 0.0643(6) Uani 0.666(13) 1 d . . P A
2
Br2 Br 0.20271(12) 0.8448(3) 0.33844(10) 0.0574(4) Uani 0.76(2) 1 d . . P B 1
C1 C 0.07108(9) 0.3006(3) 0.29554(10) 0.0488(6) Uani 1 1 d . . . . .
C2 C 0.11986(8) 0.3519(3) 0.32395(9) 0.0434(6) Uani 1 1 d . . . . .
C3 C 0.15443(8) 0.3013(3) 0.31497(8) 0.0369(5) Uani 1 1 d . . . . .
H3 H 0.1466 0.2431 0.2896 0.044 Uiso 1 1 calc R U . . .
C4 C 0.20043(7) 0.3370(2) 0.34350(8) 0.0337(5) Uani 1 1 d . . . . .
C5 C 0.21150(8) 0.4303(3) 0.37960(9) 0.0468(6) Uani 1 1 d . . . . .
H5 H 0.2422 0.4568 0.3986 0.056 Uiso 1 1 calc R U . . .
C6 C 0.17655(9) 0.4836(3) 0.38700(9) 0.0534(7) Uani 1 1 d . . . . .
C7 C 0.13102(9) 0.4435(3) 0.36019(10) 0.0539(7) Uani 1 1 d . . . . .
H7 H 0.1081 0.4778 0.3664 0.065 Uiso 1 1 calc R U . . .
C8 C 0.23758(7) 0.2753(2) 0.33453(7) 0.0282(4) Uani 1 1 d . . . . .
C9 C 0.19879(7) 0.5214(2) 0.20490(7) 0.0257(4) Uani 1 1 d . . . . .
C10 C 0.19116(7) 0.6674(2) 0.21837(7) 0.0268(4) Uani 1 1 d . . . . .
C11 C 0.18038(7) 0.7821(2) 0.18873(7) 0.0274(4) Uani 1 1 d . . . . .
H11 H 0.1752 0.7692 0.1587 0.033 Uiso 1 1 calc R U . . .
C12 C 0.17742(7) 0.9166(2) 0.20431(7) 0.0276(4) Uani 1 1 d . . . . .
C13 C 0.18340(8) 0.9355(2) 0.24848(8) 0.0322(5) Uani 1 1 d . . . . .
H13 H 0.1813 1.0251 0.2589 0.039 Uiso 1 1 calc R U . . .
C14 C 0.19243(8) 0.8197(2) 0.27665(8) 0.0339(5) Uani 1 1 d . . . . .
C15 C 0.19683(8) 0.6867(2) 0.26223(8) 0.0329(5) Uani 1 1 d . . . . .
H15 H 0.2036 0.6099 0.2820 0.039 Uiso 1 1 calc R U . . .
C16 C 0.16944(7) 1.0440(2) 0.17494(7) 0.0298(5) Uani 1 1 d . . . . .
C33 C -0.04163(8) -0.2853(3) 0.12392(8) 0.0367(5) Uani 1 1 d . . . . .
C34 C -0.00533(8) -0.3808(3) 0.14230(8) 0.0361(5) Uani 1 1 d . . . . .
H34 H 0.0166 -0.3774 0.1734 0.043 Uiso 1 1 calc R U . . .
C35 C -0.00224(7) -0.4813(2) 0.11369(7) 0.0340(5) Uani 1 1 d . . . . .
C36 C -0.03584(8) -0.4927(3) 0.06809(8) 0.0371(5) Uani 1 1 d . . . . .
H36 H -0.0341 -0.5632 0.0494 0.045 Uiso 1 1 calc R U . . .
C37 C -0.07181(8) -0.3976(2) 0.05097(7) 0.0337(5) Uani 1 1 d . . . . .
C38 C -0.07494(8) -0.2926(3) 0.07802(8) 0.0363(5) Uani 1 1 d . . . . .
H38 H -0.0991 -0.2274 0.0656 0.044 Uiso 1 1 calc R U . . .
C39 C 0.03563(10) -0.0805(3) 0.18919(12) 0.0619(8) Uani 1 1 d . . . . .
H39A H 0.0535 -0.1524 0.2110 0.093 Uiso 1 1 calc R U . . .
H39B H 0.0486 0.0106 0.2014 0.093 Uiso 1 1 calc R U . . .
H39C H 0.0363 -0.0959 0.1608 0.093 Uiso 1 1 calc R U . . .
C40 C -0.01325(8) -0.0861(3) 0.18038(8) 0.0391(5) Uani 1 1 d . . . . .
C41 C -0.07671(9) -0.0403(3) 0.18234(11) 0.0616(8) Uani 1 1 d . . . . .
H41 H -0.0977 0.0017 0.1900 0.074 Uiso 1 1 calc R U . . .
C42 C -0.08615(9) -0.1489(3) 0.15350(10) 0.0587(8) Uani 1 1 d . . . . .
H42 H -0.1145 -0.1951 0.1373 0.070 Uiso 1 1 calc R U . . .
C43 C 0.07190(11) -0.4545(3) 0.08769(13) 0.0737(11) Uani 1 1 d . . . . .
H43A H 0.0514 -0.4790 0.0561 0.111 Uiso 1 1 calc R U . . .
H43B H 0.1030 -0.4449 0.0924 0.111 Uiso 1 1 calc R U . . .
H43C H 0.0621 -0.3667 0.0948 0.111 Uiso 1 1 calc R U . . .
C44 C 0.07070(8) -0.5673(2) 0.11835(8) 0.0366(5) Uani 1 1 d . . . . .
C45 C 0.04815(10) -0.6784(3) 0.16252(10) 0.0599(8) Uani 1 1 d . . . . .
H45 H 0.0319 -0.7050 0.1779 0.072 Uiso 1 1 calc R U . . .
C46 C 0.08728(10) -0.7357(3) 0.16684(10) 0.0558(8) Uani 1 1 d . . . . .
H46 H 0.1029 -0.8110 0.1862 0.067 Uiso 1 1 calc R U . . .
C47 C -0.07516(13) -0.2055(3) -0.02353(10) 0.0747(11) Uani 1 1 d . . . . .
H47A H -0.0804 -0.1700 -0.0529 0.112 Uiso 1 1 calc R U . . .
H47B H -0.0439 -0.2401 -0.0065 0.112 Uiso 1 1 calc R U . . .
H47C H -0.0798 -0.1309 -0.0065 0.112 Uiso 1 1 calc R U . . .
C48 C -0.10819(8) -0.3220(2) -0.03084(7) 0.0352(5) Uani 1 1 d . . . . .
C49 C -0.16332(9) -0.4754(3) -0.06159(8) 0.0524(7) Uani 1 1 d . . . . .
H49 H -0.1891 -0.5239 -0.0836 0.063 Uiso 1 1 calc R U . . .
C50 C -0.14068(10) -0.5050(3) -0.01621(9) 0.0567(8) Uani 1 1 d . . . . .
H50 H -0.1471 -0.5774 -0.0011 0.068 Uiso 1 1 calc R U . . .
Co1 Co 0.0000 0.15064(5) 0.2500 0.03423(11) Uani 1 2 d S T P . .
Co2 Co 0.2500 0.2500 0.2500 0.02250(9) Uani 1 2 d S . P . .
Co3 Co 0.33590(2) 0.20815(3) 0.36269(2) 0.02556(7) Uani 1 1 d . . . . .
N1 N -0.03099(7) 0.0004(2) 0.19919(7) 0.0450(5) Uani 1 1 d . . . . .
N2 N -0.04580(7) -0.1792(2) 0.15241(7) 0.0416(5) Uani 1 1 d . . . . .
N3 N 0.03704(6) -0.5728(2) 0.13085(6) 0.0359(4) Uani 1 1 d . . . . .
N4 N 0.10119(6) -0.66846(19) 0.13901(6) 0.0352(4) Uani 1 1 d . . . . .
N5 N -0.10592(6) -0.4055(2) 0.00326(6) 0.0355(4) Uani 1 1 d . . . . .
N6 N -0.14247(6) -0.3621(2) -0.07067(6) 0.0347(4) Uani 1 1 d . . . . .
O1 O 0.04194(7) 0.3228(3) 0.30853(8) 0.0735(7) Uani 1 1 d . . . . .
O2 O 0.06152(6) 0.22742(19) 0.26024(6) 0.0468(4) Uani 1 1 d . . . . .
O3 O 0.22488(5) 0.22240(15) 0.29596(5) 0.0323(3) Uani 1 1 d . . . . .
O4 O 0.27842(5) 0.28198(18) 0.36695(5) 0.0407(4) Uani 1 1 d . . . . .
O5 O 0.21817(5) 0.43798(15) 0.23781(5) 0.0353(4) Uani 1 1 d . . . . .
O6 O 0.18537(5) 0.49514(15) 0.16338(5) 0.0342(3) Uani 1 1 d . . . . .
O7 O 0.14618(6) 1.03828(16) 0.13230(5) 0.0415(4) Uani 1 1 d . . . . .
O8 O 0.18611(5) 1.16169(14) 0.19509(5) 0.0294(3) Uani 1 1 d . . . . .
Br2A Br 0.1930(8) 0.8423(10) 0.3319(6) 0.0679(19) Uani 0.24(2) 1 d . . P B 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O1 C1 O2 121.6(2) . .
O1 C1 C2 119.9(3) . .
O2 C1 C2 118.3(2) . .
C7 C2 C3 120.0(2) . .
C7 C2 C1 120.5(2) . .
C3 C2 C1 119.5(2) . .
C4 C3 C2 120.4(2) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 119.4(2) . .
C3 C4 C8 119.6(2) . .
C5 C4 C8 121.0(2) . .
C6 C5 C4 119.3(2) . .
C6 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
C7 C6 C5 121.6(2) . .
C7 C6 Br1B 119.7(2) . .
C5 C6 Br1B 118.6(2) . .
C7 C6 Br1A 119.1(2) . .
C5 C6 Br1A 117.4(3) . .
C6 C7 C2 119.1(2) . .
C6 C7 H7 120.4 . .
C2 C7 H7 120.4 . .
O3 C8 O4 126.3(2) . .
O3 C8 C4 117.08(18) . .
O4 C8 C4 116.59(19) . .
O5 C9 O6 126.67(18) . .
O5 C9 C10 114.27(18) . .
O6 C9 C10 119.05(17) . .
C15 C10 C11 119.80(18) . .
C15 C10 C9 118.19(18) . .
C11 C10 C9 121.97(19) . .
C10 C11 C12 119.5(2) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C13 C12 C11 120.44(18) . .
C13 C12 C16 118.20(18) . .
C11 C12 C16 121.33(19) . .
C14 C13 C12 119.02(19) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C13 C14 C15 121.2(2) . .
C13 C14 Br2A 118.6(3) . .
C15 C14 Br2A 119.9(3) . .
C13 C14 Br2 119.52(18) . .
C15 C14 Br2 119.17(19) . .
C14 C15 C10 119.97(19) . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
O7 C16 O8 120.36(19) . .
O7 C16 C12 121.64(19) . .
O8 C16 C12 117.97(18) . .
C38 C33 C34 120.7(2) . .
C38 C33 N2 118.9(2) . .
C34 C33 N2 120.4(2) . .
C35 C34 C33 118.8(2) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
C36 C35 C34 121.3(2) . .
C36 C35 N3 118.9(2) . .
C34 C35 N3 119.8(2) . .
C37 C36 C35 118.5(2) . .
C37 C36 H36 120.8 . .
C35 C36 H36 120.8 . .
C36 C37 C38 121.7(2) . .
C36 C37 N5 118.8(2) . .
C38 C37 N5 119.4(2) . .
C37 C38 C33 118.9(2) . .
C37 C38 H38 120.5 . .
C33 C38 H38 120.5 . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N1 C40 N2 110.1(2) . .
N1 C40 C39 124.3(2) . .
N2 C40 C39 125.5(2) . .
C42 C41 N1 109.7(2) . .
C42 C41 H41 125.1 . .
N1 C41 H41 125.1 . .
C41 C42 N2 106.5(2) . .
C41 C42 H42 126.7 . .
N2 C42 H42 126.7 . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N4 C44 N3 110.0(2) . .
N4 C44 C43 127.9(2) . .
N3 C44 C43 121.9(2) . .
C46 C45 N3 105.5(2) . .
C46 C45 H45 127.2 . .
N3 C45 H45 127.2 . .
C45 C46 N4 110.7(2) . .
C45 C46 H46 124.6 . .
N4 C46 H46 124.6 . .
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C48 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N6 C48 N5 110.2(2) . .
N6 C48 C47 125.9(2) . .
N5 C48 C47 123.9(2) . .
C50 C49 N6 109.8(2) . .
C50 C49 H49 125.1 . .
N6 C49 H49 125.1 . .
C49 C50 N5 105.6(2) . .
C49 C50 H50 127.2 . .
N5 C50 H50 127.2 . .
O2 Co1 O2 137.73(11) . 2
O2 Co1 N1 116.64(8) . .
O2 Co1 N1 92.87(8) 2 .
O2 Co1 N1 92.87(8) . 2
O2 Co1 N1 116.64(8) 2 2
N1 Co1 N1 92.57(13) . 2
O2 Co1 O1 58.57(8) . .
O2 Co1 O1 91.75(8) 2 .
N1 Co1 O1 175.10(7) . .
N1 Co1 O1 86.81(10) 2 .
O2 Co1 O1 91.75(8) . 2
O2 Co1 O1 58.57(8) 2 2
N1 Co1 O1 86.81(10) . 2
N1 Co1 O1 175.10(7) 2 2
O1 Co1 O1 94.21(13) . 2
O2 Co1 C1 117.53(9) . 2
O2 Co1 C1 29.70(8) 2 2
N1 Co1 C1 87.10(9) . 2
N1 Co1 C1 146.04(9) 2 2
O1 Co1 C1 96.13(9) . 2
O1 Co1 C1 29.10(8) 2 2
O5 Co2 O5 180.0 . 7
O5 Co2 O3 95.37(6) . 7
O5 Co2 O3 84.63(6) 7 7
O5 Co2 O3 84.63(6) . .
O5 Co2 O3 95.37(6) 7 .
O3 Co2 O3 180.0 7 .
O5 Co2 O8 91.53(6) . 7_565
O5 Co2 O8 88.47(6) 7 7_565
O3 Co2 O8 89.98(7) 7 7_565
O3 Co2 O8 90.02(7) . 7_565
O5 Co2 O8 88.47(6) . 1_545
O5 Co2 O8 91.53(6) 7 1_545
O3 Co2 O8 90.02(7) 7 1_545
O3 Co2 O8 89.98(7) . 1_545
O8 Co2 O8 180.00(7) 7_565 1_545
N6 Co3 O4 83.92(7) 3 .
N6 Co3 O6 91.06(7) 3 7
O4 Co3 O6 101.75(7) . 7
N6 Co3 O8 162.27(7) 3 7_565
O4 Co3 O8 86.40(7) . 7_565
O6 Co3 O8 105.46(6) 7 7_565
N6 Co3 N4 97.50(8) 3 7_545
O4 Co3 N4 170.29(7) . 7_545
O6 Co3 N4 87.85(7) 7 7_545
O8 Co3 N4 89.64(7) 7_565 7_545
C40 N1 C41 106.1(2) . .
C40 N1 Co1 130.99(17) . .
C41 N1 Co1 122.47(17) . .
C40 N2 C42 107.6(2) . .
C40 N2 C33 128.0(2) . .
C42 N2 C33 124.3(2) . .
C44 N3 C45 107.82(19) . .
C44 N3 C35 124.72(19) . .
C45 N3 C35 127.5(2) . .
C44 N4 C46 105.8(2) . .
C44 N4 Co3 128.45(16) . 7_545
C46 N4 Co3 125.38(15) . 7_545
C48 N5 C50 108.03(19) . .
C48 N5 C37 126.1(2) . .
C50 N5 C37 125.7(2) . .
C48 N6 C49 106.41(19) . .
C48 N6 Co3 131.63(17) . 3_444
C49 N6 Co3 121.87(15) . 3_444
C1 O1 Co1 81.03(17) . .
C1 O2 Co1 97.87(16) . .
C8 O3 Co2 130.49(14) . .
C8 O4 Co3 123.92(14) . .
C9 O5 Co2 137.55(14) . .
C9 O6 Co3 120.57(13) . 7
C16 O8 Co3 99.48(13) . 7_565
C16 O8 Co2 140.28(12) . 1_565
Co3 O8 Co2 107.89(7) 7_565 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1A C6 1.909(5) .
Br1B C6 1.902(3) .
Br2 C14 1.918(3) .
C1 O1 1.240(3) .
C1 O2 1.260(3) .
C1 C2 1.495(3) .
C2 C7 1.378(4) .
C2 C3 1.388(3) .
C3 C4 1.383(3) .
C3 H3 0.9300 .
C4 C5 1.386(3) .
C4 C8 1.504(3) .
C5 C6 1.378(4) .
C5 H5 0.9300 .
C6 C7 1.374(4) .
C7 H7 0.9300 .
C8 O3 1.241(3) .
C8 O4 1.252(3) .
C9 O5 1.243(2) .
C9 O6 1.248(3) .
C9 C10 1.510(3) .
C10 C15 1.382(3) .
C10 C11 1.389(3) .
C11 C12 1.394(3) .
C11 H11 0.9300 .
C12 C13 1.388(3) .
C12 C16 1.490(3) .
C13 C14 1.375(3) .
C13 H13 0.9300 .
C14 C15 1.379(3) .
C14 Br2A 1.831(9) .
C15 H15 0.9300 .
C16 O7 1.240(3) .
C16 O8 1.278(2) .
C33 C38 1.381(3) .
C33 C34 1.382(3) .
C33 N2 1.428(3) .
C34 C35 1.379(3) .
C34 H34 0.9300 .
C35 C36 1.379(3) .
C35 N3 1.425(3) .
C36 C37 1.372(3) .
C36 H36 0.9300 .
C37 C38 1.374(3) .
C37 N5 1.431(3) .
C38 H38 0.9300 .
C39 C40 1.487(4) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 N1 1.321(3) .
C40 N2 1.350(3) .
C41 C42 1.333(4) .
C41 N1 1.381(3) .
C41 H41 0.9300 .
C42 N2 1.372(3) .
C42 H42 0.9300 .
C43 C44 1.485(3) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 N4 1.314(3) .
C44 N3 1.354(3) .
C45 C46 1.337(4) .
C45 N3 1.364(3) .
C45 H45 0.9300 .
C46 N4 1.365(3) .
C46 H46 0.9300 .
C47 C48 1.483(4) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 N6 1.311(3) .
C48 N5 1.349(3) .
C49 C50 1.345(4) .
C49 N6 1.380(3) .
C49 H49 0.9300 .
C50 N5 1.377(3) .
C50 H50 0.9300 .
Co1 O2 2.0154(18) .
Co1 O2 2.0155(18) 2
Co1 N1 2.058(2) .
Co1 N1 2.058(2) 2
Co1 O1 2.394(2) .
Co1 O1 2.394(2) 2
Co1 C1 2.519(3) 2
Co2 O5 2.0037(16) .
Co2 O5 2.0038(16) 7
Co2 O3 2.0635(16) 7
Co2 O3 2.0636(16) .
Co2 O8 2.1749(17) 7_565
Co2 O8 2.1749(17) 1_545
Co3 N6 2.072(2) 3
Co3 O4 2.0788(17) .
Co3 O6 2.0868(17) 7
Co3 O8 2.0880(16) 7_565
Co3 N4 2.125(2) 7_545
N4 Co3 2.125(2) 7_545
N6 Co3 2.072(2) 3_444
O6 Co3 2.0867(17) 7
O8 Co3 2.0878(16) 7_565
O8 Co2 2.1749(17) 1_565
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_4
O1 C1 C2 C7 -10.9(4) .
O2 C1 C2 C7 173.6(3) .
O1 C1 C2 C3 166.1(3) .
O2 C1 C2 C3 -9.4(4) .
C7 C2 C3 C4 3.1(4) .
C1 C2 C3 C4 -173.9(2) .
C2 C3 C4 C5 -3.8(4) .
C2 C3 C4 C8 177.0(2) .
C3 C4 C5 C6 1.4(4) .
C8 C4 C5 C6 -179.4(2) .
C4 C5 C6 C7 1.7(5) .
C4 C5 C6 Br1B -176.5(2) .
C4 C5 C6 Br1A 166.4(7) .
C5 C6 C7 C2 -2.4(5) .
Br1B C6 C7 C2 175.8(2) .
Br1A C6 C7 C2 -166.8(7) .
C3 C2 C7 C6 0.0(4) .
C1 C2 C7 C6 177.0(3) .
C3 C4 C8 O3 16.8(3) .
C5 C4 C8 O3 -162.4(2) .
C3 C4 C8 O4 -162.9(2) .
C5 C4 C8 O4 17.9(3) .
O5 C9 C10 C15 -13.2(3) .
O6 C9 C10 C15 166.3(2) .
O5 C9 C10 C11 164.49(19) .
O6 C9 C10 C11 -16.0(3) .
C15 C10 C11 C12 2.8(3) .
C9 C10 C11 C12 -174.82(19) .
C10 C11 C12 C13 -2.5(3) .
C10 C11 C12 C16 175.39(19) .
C11 C12 C13 C14 0.2(3) .
C16 C12 C13 C14 -177.7(2) .
C12 C13 C14 C15 1.7(3) .
C12 C13 C14 Br2A -172.4(9) .
C12 C13 C14 Br2 178.1(2) .
C13 C14 C15 C10 -1.4(4) .
Br2A C14 C15 C10 172.7(9) .
Br2 C14 C15 C10 -177.7(2) .
C11 C10 C15 C14 -0.9(3) .
C9 C10 C15 C14 176.8(2) .
C13 C12 C16 O7 -150.3(2) .
C11 C12 C16 O7 31.8(3) .
C13 C12 C16 O8 27.5(3) .
C11 C12 C16 O8 -150.4(2) .
C38 C33 C34 C35 1.7(4) .
N2 C33 C34 C35 -179.6(2) .
C33 C34 C35 C36 -3.5(4) .
C33 C34 C35 N3 174.5(2) .
C34 C35 C36 C37 2.7(4) .
N3 C35 C36 C37 -175.4(2) .
C35 C36 C37 C38 0.1(4) .
C35 C36 C37 N5 177.8(2) .
C36 C37 C38 C33 -1.8(4) .
N5 C37 C38 C33 -179.5(2) .
C34 C33 C38 C37 0.9(4) .
N2 C33 C38 C37 -177.8(2) .
N1 C41 C42 N2 0.8(4) .
N3 C45 C46 N4 0.4(4) .
N6 C49 C50 N5 1.6(3) .
N2 C40 N1 C41 0.1(3) .
C39 C40 N1 C41 -179.8(3) .
N2 C40 N1 Co1 172.08(18) .
C39 C40 N1 Co1 -7.8(4) .
C42 C41 N1 C40 -0.6(4) .
C42 C41 N1 Co1 -173.4(2) .
N1 C40 N2 C42 0.4(3) .
C39 C40 N2 C42 -179.7(3) .
N1 C40 N2 C33 176.6(2) .
C39 C40 N2 C33 -3.5(4) .
C41 C42 N2 C40 -0.8(3) .
C41 C42 N2 C33 -177.1(3) .
C38 C33 N2 C40 -129.1(3) .
C34 C33 N2 C40 52.2(4) .
C38 C33 N2 C42 46.5(4) .
C34 C33 N2 C42 -132.2(3) .
N4 C44 N3 C45 2.9(3) .
C43 C44 N3 C45 -173.8(3) .
N4 C44 N3 C35 -177.9(2) .
C43 C44 N3 C35 5.4(4) .
C46 C45 N3 C44 -1.9(3) .
C46 C45 N3 C35 178.9(3) .
C36 C35 N3 C44 68.5(3) .
C34 C35 N3 C44 -109.6(3) .
C36 C35 N3 C45 -112.5(3) .
C34 C35 N3 C45 69.4(4) .
N3 C44 N4 C46 -2.6(3) .
C43 C44 N4 C46 173.9(3) .
N3 C44 N4 Co3 -175.62(15) 7_545
C43 C44 N4 Co3 0.9(4) 7_545
C45 C46 N4 C44 1.4(4) .
C45 C46 N4 Co3 174.7(2) 7_545
N6 C48 N5 C50 0.4(3) .
C47 C48 N5 C50 -177.7(3) .
N6 C48 N5 C37 177.2(2) .
C47 C48 N5 C37 -0.9(4) .
C49 C50 N5 C48 -1.2(3) .
C49 C50 N5 C37 -178.0(2) .
C36 C37 N5 C48 -101.1(3) .
C38 C37 N5 C48 76.7(3) .
C36 C37 N5 C50 75.2(3) .
C38 C37 N5 C50 -107.1(3) .
N5 C48 N6 C49 0.6(3) .
C47 C48 N6 C49 178.6(3) .
N5 C48 N6 Co3 -176.05(15) 3_444
C47 C48 N6 Co3 2.0(4) 3_444
C50 C49 N6 C48 -1.4(3) .
C50 C49 N6 Co3 175.7(2) 3_444
O2 C1 O1 Co1 8.9(3) .
C2 C1 O1 Co1 -166.4(2) .
O1 C1 O2 Co1 -10.6(3) .
C2 C1 O2 Co1 164.8(2) .
O4 C8 O3 Co2 -48.8(3) .
C4 C8 O3 Co2 131.51(17) .
O3 C8 O4 Co3 1.6(3) .
C4 C8 O4 Co3 -178.71(14) .
O6 C9 O5 Co2 15.4(4) .
C10 C9 O5 Co2 -165.20(15) .
O5 C9 O6 Co3 29.8(3) 7
C10 C9 O6 Co3 -149.61(15) 7
O7 C16 O8 Co3 -2.4(2) 7_565
C12 C16 O8 Co3 179.78(16) 7_565
O7 C16 O8 Co2 -135.94(19) 1_565
C12 C16 O8 Co2 46.3(3) 1_565
