#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/59/2205948.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2205948
loop_
_publ_author_name
'Li, Xue-Mei'
'Feng, Si-Si'
'Zhang, Hong-Mei'
'Su, Ying-Lan'
'Qin, Shi-Dong'
'Lu, Li-Ping'
'Xue, Wan-Hua'
'Zhu, Miao-Li'
_publ_section_title
;
 Bis{[tris(1H-benzimidazol-2-ylmethyl)amine]chlorocobalt(II)}
 tetrachlorocobaltate(II) methanol tetrasolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1067
_journal_page_last               m1069
_journal_paper_doi               10.1107/S1600536805014066
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co Cl (C24 H21 N7 )]2 [Co Cl4], 4C H4 O1'
_chemical_formula_moiety         '2C24 H21 Cl Co N7 +, Cl4 Co 2-, 4C H4 O'
_chemical_formula_sum            'C52 H58 Cl6 Co3 N14 O4'
_chemical_formula_weight         1332.61
_chemical_name_systematic
;
Bis{chloro[tris(1H-benzimidazol-2-ylmethyl)amine]cobalt(II)}
tetrachlorocobalt(II) methanol tetrasolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.372(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.432(7)
_cell_length_b                   16.752(5)
_cell_length_c                   16.134(5)
_cell_measurement_reflns_used    1380
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.05
_cell_measurement_theta_min      2.74
_cell_volume                     6315(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1539
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2732
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5539
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1973
_refine_ls_R_factor_gt           0.0917
_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)+(0.1169P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2593
_reflns_number_gt                2235
_reflns_number_total             5539
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6195.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205948
_cod_database_fobs_code          2205948
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Co1 0.09552(5) 0.31455(8) 0.38875(7) 0.0626(5) Uani d . 1 Co
Cl1 0.13355(11) 0.40684(18) 0.30595(17) 0.0977(10) Uani d . 1 Cl
N1 0.0612(3) 0.2136(5) 0.4755(4) 0.066(2) Uani d . 1 N
N2 0.1573(3) 0.3009(5) 0.4850(4) 0.063(2) Uani d . 1 N
N3 0.1940(4) 0.2464(6) 0.6001(5) 0.080(2) Uani d . 1 N
H3 0.1990 0.2125 0.6400 0.096 Uiso calc R 1 H
N4 0.0225(3) 0.3610(5) 0.4270(4) 0.063(2) Uani d . 1 N
N5 -0.0538(3) 0.3597(5) 0.4986(5) 0.074(2) Uani d . 1 N
H5 -0.0776 0.3436 0.5331 0.089 Uiso calc R 1 H
N6 0.0829(3) 0.2197(6) 0.3126(5) 0.069(2) Uani d . 1 N
N7 0.0641(4) 0.0889(6) 0.2933(6) 0.096(3) Uani d . 1 N
H7 0.0532 0.0411 0.3037 0.116 Uiso calc R 1 H
C1 0.1101(4) 0.1807(6) 0.5248(6) 0.076(3) Uani d . 1 C
H1A 0.0986 0.1619 0.5779 0.091 Uiso calc R 1 H
H1B 0.1259 0.1360 0.4959 0.091 Uiso calc R 1 H
C2 0.1528(4) 0.2433(6) 0.5377(5) 0.057(2) Uani d . 1 C
C3 0.2030(4) 0.3486(6) 0.5168(6) 0.066(3) Uani d . 1 C
C4 0.2262(5) 0.3122(8) 0.5895(6) 0.079(3) Uani d . 1 C
C5 0.2729(5) 0.3460(9) 0.6369(8) 0.103(4) Uani d . 1 C
H5A 0.2886 0.3218 0.6852 0.124 Uiso calc R 1 H
C6 0.2934(5) 0.4136(11) 0.6098(9) 0.112(5) Uani d . 1 C
H6 0.3239 0.4371 0.6411 0.134 Uiso calc R 1 H
C7 0.2724(5) 0.4521(8) 0.5373(10) 0.112(5) Uani d . 1 C
H7A 0.2891 0.4994 0.5213 0.135 Uiso calc R 1 H
C8 0.2266(4) 0.4200(7) 0.4892(7) 0.084(3) Uani d . 1 C
H8 0.2120 0.4448 0.4405 0.101 Uiso calc R 1 H
C9 0.0194(4) 0.2523(6) 0.5275(5) 0.069(3) Uani d . 1 C
H9A 0.0384 0.2683 0.5805 0.083 Uiso calc R 1 H
H9B -0.0109 0.2151 0.5380 0.083 Uiso calc R 1 H
C10 -0.0049(4) 0.3237(6) 0.4822(6) 0.064(2) Uani d . 1 C
C11 -0.0108(4) 0.4266(6) 0.4055(6) 0.063(3) Uani d . 1 C
C12 -0.0586(4) 0.4266(6) 0.4506(6) 0.069(3) Uani d . 1 C
C13 -0.1007(5) 0.4861(7) 0.4409(7) 0.091(3) Uani d . 1 C
H13 -0.1339 0.4838 0.4691 0.109 Uiso calc R 1 H
C14 -0.0909(5) 0.5474(7) 0.3883(7) 0.090(3) Uani d . 1 C
H14 -0.1173 0.5887 0.3816 0.108 Uiso calc R 1 H
C15 -0.0426(5) 0.5495(7) 0.3451(6) 0.093(3) Uani d . 1 C
H15 -0.0371 0.5920 0.3094 0.112 Uiso calc R 1 H
C16 -0.0025(4) 0.4900(7) 0.3537(6) 0.081(3) Uani d . 1 C
H16 0.0302 0.4925 0.3246 0.097 Uiso calc R 1 H
C17 0.0334(4) 0.1539(7) 0.4207(6) 0.086(3) Uani d . 1 C
H17A -0.0070 0.1662 0.4105 0.103 Uiso calc R 1 H
H17B 0.0369 0.1015 0.4463 0.103 Uiso calc R 1 H
C18 0.0614(4) 0.1543(8) 0.3412(7) 0.085(3) Uani d . 1 C
C19 0.0999(4) 0.1966(9) 0.2356(7) 0.083(3) Uani d . 1 C
C20 0.0890(5) 0.1170(11) 0.2227(8) 0.098(4) Uani d . 1 C
C21 0.1019(6) 0.0718(12) 0.1496(10) 0.140(7) Uani d . 1 C
H21 0.0945 0.0175 0.1427 0.167 Uiso calc R 1 H
C22 0.1259(8) 0.1175(16) 0.0931(12) 0.171(11) Uani d . 1 C
H22 0.1357 0.0925 0.0447 0.206 Uiso calc R 1 H
C23 0.1374(6) 0.1990(13) 0.1003(9) 0.138(7) Uani d . 1 C
H23 0.1533 0.2259 0.0572 0.166 Uiso calc R 1 H
C24 0.1247(4) 0.2418(9) 0.1749(7) 0.104(4) Uani d . 1 C
H24 0.1326 0.2959 0.1820 0.125 Uiso calc R 1 H
C25 0.2215(8) 0.1046(11) 0.7871(11) 0.210(8) Uani d U 1 C
H25A 0.2373 0.1289 0.8376 0.315 Uiso calc R 1 H
H25B 0.2341 0.0501 0.7849 0.315 Uiso calc R 1 H
H25C 0.1805 0.1060 0.7855 0.315 Uiso calc R 1 H
O1 0.2399(4) 0.1464(8) 0.7189(6) 0.161(4) Uani d . 1 O
H1 0.2749 0.1479 0.7220 0.242 Uiso calc R 1 H
C26 0.8202(10) 0.3701(10) 0.6502(13) 0.249(10) Uani d . 1 C
H26A 0.8176 0.3566 0.7076 0.374 Uiso calc R 1 H
H26B 0.7830 0.3656 0.6210 0.374 Uiso calc R 1 H
H26C 0.8338 0.4239 0.6461 0.374 Uiso calc R 1 H
O2 0.8674(6) 0.3052(7) 0.6065(6) 0.180(4) Uani d . 1 O
H2 0.8805 0.2737 0.6420 0.271 Uiso calc R 1 H
Co2 1.0000 0.85514(13) 0.2500 0.1017(8) Uani d S 1 Co
Cl2 1.0145(3) 0.9309(2) 0.36469(19) 0.222(3) Uani d . 1 Cl
Cl3 0.9242(2) 0.7777(4) 0.2594(2) 0.231(3) Uani d . 1 Cl
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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N6 Co1 N4 . . 113.7(3) y
N6 Co1 N2 . . 115.8(3) y
N4 Co1 N2 . . 112.2(3) y
N6 Co1 Cl1 . . 102.9(3) y
N4 Co1 Cl1 . . 107.3(3) y
N2 Co1 Cl1 . . 103.6(2) y
N6 Co1 N1 . . 76.0(3) y
N4 Co1 N1 . . 76.2(3) y
N2 Co1 N1 . . 74.1(3) y
Cl1 Co1 N1 . . 176.44(19) y
C1 N1 C17 . . 111.7(8) ?
C1 N1 C9 . . 112.6(7) ?
C17 N1 C9 . . 111.0(7) ?
C1 N1 Co1 . . 107.7(6) ?
C17 N1 Co1 . . 106.7(5) ?
C9 N1 Co1 . . 106.8(5) ?
C2 N2 C3 . . 106.4(8) ?
C2 N2 Co1 . . 119.4(6) ?
C3 N2 Co1 . . 133.5(7) ?
C2 N3 C4 . . 108.3(9) ?
C2 N3 H3 . . 125.8 ?
C4 N3 H3 . . 125.8 ?
C10 N4 C11 . . 104.8(8) ?
C10 N4 Co1 . . 120.0(7) ?
C11 N4 Co1 . . 135.1(7) ?
C10 N5 C12 . . 107.1(8) ?
C10 N5 H5 . . 126.5 ?
C12 N5 H5 . . 126.5 ?
C18 N6 C19 . . 103.1(10) ?
C18 N6 Co1 . . 119.3(7) ?
C19 N6 Co1 . . 136.6(9) ?
C18 N7 C20 . . 103.6(11) ?
C18 N7 H7 . . 128.2 ?
C20 N7 H7 . . 128.2 ?
C2 C1 N1 . . 108.1(8) ?
C2 C1 H1A . . 110.1 ?
N1 C1 H1A . . 110.1 ?
C2 C1 H1B . . 110.1 ?
N1 C1 H1B . . 110.1 ?
H1A C1 H1B . . 108.4 ?
N2 C2 N3 . . 111.9(9) ?
N2 C2 C1 . . 122.2(8) ?
N3 C2 C1 . . 125.7(10) ?
C4 C3 N2 . . 107.2(10) ?
C4 C3 C8 . . 120.1(11) ?
N2 C3 C8 . . 132.7(10) ?
N3 C4 C3 . . 106.1(10) ?
N3 C4 C5 . . 132.7(12) ?
C3 C4 C5 . . 121.2(13) ?
C6 C5 C4 . . 117.1(14) ?
C6 C5 H5A . . 121.5 ?
C4 C5 H5A . . 121.5 ?
C5 C6 C7 . . 124.1(14) ?
C5 C6 H6 . . 117.9 ?
C7 C6 H6 . . 117.9 ?
C8 C7 C6 . . 120.1(13) ?
C8 C7 H7A . . 120.0 ?
C6 C7 H7A . . 120.0 ?
C7 C8 C3 . . 117.4(11) ?
C7 C8 H8 . . 121.3 ?
C3 C8 H8 . . 121.3 ?
N1 C9 C10 . . 108.5(7) ?
N1 C9 H9A . . 110.0 ?
C10 C9 H9A . . 110.0 ?
N1 C9 H9B . . 110.0 ?
C10 C9 H9B . . 110.0 ?
H9A C9 H9B . . 108.4 ?
N4 C10 N5 . . 113.3(9) ?
N4 C10 C9 . . 122.0(8) ?
N5 C10 C9 . . 124.4(9) ?
C16 C11 N4 . . 131.7(9) ?
C16 C11 C12 . . 118.6(10) ?
N4 C11 C12 . . 109.5(9) ?
N5 C12 C11 . . 105.3(9) ?
N5 C12 C13 . . 132.5(11) ?
C11 C12 C13 . . 122.2(11) ?
C14 C13 C12 . . 117.0(11) ?
C14 C13 H13 . . 121.5 ?
C12 C13 H13 . . 121.5 ?
C13 C14 C15 . . 121.4(10) ?
C13 C14 H14 . . 119.3 ?
C15 C14 H14 . . 119.3 ?
C16 C15 C14 . . 120.9(11) ?
C16 C15 H15 . . 119.5 ?
C14 C15 H15 . . 119.5 ?
C15 C16 C11 . . 119.8(10) ?
C15 C16 H16 . . 120.1 ?
C11 C16 H16 . . 120.1 ?
N1 C17 C18 . . 108.3(9) ?
N1 C17 H17A . . 110.0 ?
C18 C17 H17A . . 110.0 ?
N1 C17 H17B . . 110.0 ?
C18 C17 H17B . . 110.0 ?
H17A C17 H17B . . 108.4 ?
N6 C18 N7 . . 116.4(11) ?
N6 C18 C17 . . 121.2(11) ?
N7 C18 C17 . . 122.4(13) ?
C20 C19 N6 . . 110.1(11) ?
C20 C19 C24 . . 120.3(12) ?
N6 C19 C24 . . 129.6(13) ?
C19 C20 N7 . . 106.7(11) ?
C19 C20 C21 . . 125.6(15) ?
N7 C20 C21 . . 127.7(17) ?
C22 C21 C20 . . 112(2) ?
C22 C21 H21 . . 123.9 ?
C20 C21 H21 . . 123.9 ?
C21 C22 C23 . . 126(2) ?
C21 C22 H22 . . 117.0 ?
C23 C22 H22 . . 117.0 ?
C22 C23 C24 . . 120.2(18) ?
C22 C23 H23 . . 119.9 ?
C24 C23 H23 . . 119.9 ?
C19 C24 C23 . . 115.8(14) ?
C19 C24 H24 . . 122.1 ?
C23 C24 H24 . . 122.1 ?
O1 C25 H25A . . 109.5 ?
O1 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
O1 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C25 O1 H1 . . 109.5 ?
O2 C26 H26A . . 109.5 ?
O2 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
O2 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C26 O2 H2 . . 109.5 ?
Cl3 Co2 Cl3 2_755 . 108.2(4) ?
Cl3 Co2 Cl2 2_755 . 108.4(2) ?
Cl3 Co2 Cl2 . . 110.27(19) ?
Cl3 Co2 Cl2 2_755 2_755 110.27(19) ?
Cl3 Co2 Cl2 . 2_755 108.4(2) ?
Cl2 Co2 Cl2 . 2_755 111.3(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N6 . 2.016(8) y
Co1 N4 . 2.019(7) y
Co1 N2 . 2.053(7) y
Co1 Cl1 . 2.269(3) y
Co1 N1 . 2.375(7) y
N1 C1 . 1.453(10) ?
N1 C17 . 1.456(11) ?
N1 C9 . 1.485(10) ?
N2 C2 . 1.296(10) ?
N2 C3 . 1.402(11) ?
N3 C2 . 1.342(11) ?
N3 C4 . 1.353(12) ?
N3 H3 . 0.8600 ?
N4 C10 . 1.297(10) ?
N4 C11 . 1.378(11) ?
N5 C10 . 1.337(10) ?
N5 C12 . 1.363(11) ?
N5 H5 . 0.8600 ?
N6 C18 . 1.305(13) ?
N6 C19 . 1.389(12) ?
N7 C18 . 1.345(12) ?
N7 C20 . 1.400(13) ?
N7 H7 . 0.8600 ?
C1 C2 . 1.452(12) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C3 C4 . 1.395(13) ?
C3 C8 . 1.405(13) ?
C4 C5 . 1.406(16) ?
C5 C6 . 1.318(16) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.392(17) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.384(14) ?
C7 H7A . 0.9300 ?
C8 H8 . 0.9300 ?
C9 C10 . 1.493(12) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C11 C16 . 1.374(12) ?
C11 C12 . 1.381(11) ?
C12 C13 . 1.402(13) ?
C13 C14 . 1.363(13) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.374(13) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.369(13) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 C18 . 1.485(14) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C19 C20 . 1.370(15) ?
C19 C24 . 1.399(14) ?
C20 C21 . 1.453(17) ?
C21 C22 . 1.35(2) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.39(2) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.452(17) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 O1 . 1.400(16) ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
O1 H1 . 0.8200 ?
C26 O2 . 1.739(19) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
O2 H2 . 0.8200 ?
Co2 Cl3 2_755 2.214(5) ?
Co2 Cl3 . 2.214(5) y
Co2 Cl2 . 2.248(3) y
Co2 Cl2 2_755 2.248(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 Cl1 7_556 0.82 2.41 3.152(8) 152 y
N7 H7 Cl2 1_445 0.86 2.31 3.145(11) 163 y
N5 H5 O2 1_455 0.86 1.93 2.786(12) 178 y
N3 H3 O1 . 0.86 1.89 2.706(12) 158 y
C8 H8 Cl1 . 0.93 2.81 3.545(12) 137 y
C16 H16 Cl1 . 0.93 2.85 3.616(10) 140 y
C24 H24 Cl1 . 0.93 2.73 3.477(13) 138 y
C16 H16 C16 2 0.93 2.90 3.357(18) 112 y
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_publ_flag
N6 Co1 N1 C1 101.3(6) ?
N4 Co1 N1 C1 -139.5(6) ?
N2 Co1 N1 C1 -21.2(6) ?
N6 Co1 N1 C17 -18.8(6) ?
N4 Co1 N1 C17 100.4(6) ?
N2 Co1 N1 C17 -141.3(6) ?
N6 Co1 N1 C9 -137.6(6) ?
N4 Co1 N1 C9 -18.4(5) ?
N2 Co1 N1 C9 99.9(6) ?
N6 Co1 N2 C2 -58.0(7) ?
N4 Co1 N2 C2 74.7(7) ?
Cl1 Co1 N2 C2 -169.9(6) ?
N1 Co1 N2 C2 7.3(6) ?
N6 Co1 N2 C3 133.0(7) y
N4 Co1 N2 C3 -94.4(8) ?
Cl1 Co1 N2 C3 21.1(8) ?
N1 Co1 N2 C3 -161.7(8) ?
N6 Co1 N4 C10 74.0(7) ?
N2 Co1 N4 C10 -59.7(7) ?
Cl1 Co1 N4 C10 -172.9(6) ?
N1 Co1 N4 C10 6.3(6) ?
N6 Co1 N4 C11 -102.3(8) ?
N2 Co1 N4 C11 124.0(8) y
Cl1 Co1 N4 C11 10.8(8) ?
N1 Co1 N4 C11 -169.9(8) ?
N4 Co1 N6 C18 -64.9(8) ?
N2 Co1 N6 C18 67.1(8) ?
Cl1 Co1 N6 C18 179.4(7) ?
N1 Co1 N6 C18 2.9(7) ?
N4 Co1 N6 C19 129.1(9) y
N2 Co1 N6 C19 -98.9(10) ?
Cl1 Co1 N6 C19 13.4(10) ?
N1 Co1 N6 C19 -163.2(10) ?
C17 N1 C1 C2 146.9(8) ?
C9 N1 C1 C2 -87.4(9) ?
Co1 N1 C1 C2 30.0(8) ?
C3 N2 C2 N3 -3.3(9) ?
Co1 N2 C2 N3 -175.1(5) ?
C3 N2 C2 C1 -179.0(8) ?
Co1 N2 C2 C1 9.2(11) ?
C4 N3 C2 N2 2.6(10) ?
C4 N3 C2 C1 178.1(8) ?
N1 C1 C2 N2 -28.6(11) ?
N1 C1 C2 N3 156.3(8) ?
C2 N2 C3 C4 2.8(9) ?
Co1 N2 C3 C4 172.9(6) ?
C2 N2 C3 C8 -177.4(9) ?
Co1 N2 C3 C8 -7.3(14) ?
C2 N3 C4 C3 -0.7(10) ?
C2 N3 C4 C5 177.3(10) ?
N2 C3 C4 N3 -1.2(9) ?
C8 C3 C4 N3 178.9(8) ?
N2 C3 C4 C5 -179.6(8) ?
C8 C3 C4 C5 0.6(13) ?
N3 C4 C5 C6 -177.4(11) ?
C3 C4 C5 C6 0.4(16) ?
C4 C5 C6 C7 -1(2) ?
C5 C6 C7 C8 1(2) ?
C6 C7 C8 C3 0.2(15) ?
C4 C3 C8 C7 -0.8(13) ?
N2 C3 C8 C7 179.3(9) ?
C1 N1 C9 C10 143.8(8) ?
C17 N1 C9 C10 -90.1(9) ?
Co1 N1 C9 C10 25.8(8) ?
C11 N4 C10 N5 0.1(10) ?
Co1 N4 C10 N5 -177.2(6) ?
C11 N4 C10 C9 -174.5(8) ?
Co1 N4 C10 C9 8.2(11) ?
C12 N5 C10 N4 -0.5(10) ?
C12 N5 C10 C9 174.0(8) ?
N1 C9 C10 N4 -25.1(12) ?
N1 C9 C10 N5 161.0(8) ?
C10 N4 C11 C16 176.0(10) ?
Co1 N4 C11 C16 -7.4(15) ?
C10 N4 C11 C12 0.3(9) ?
Co1 N4 C11 C12 177.0(6) ?
C10 N5 C12 C11 0.6(9) ?
C10 N5 C12 C13 179.1(10) ?
C16 C11 C12 N5 -176.9(8) ?
N4 C11 C12 N5 -0.6(10) ?
C16 C11 C12 C13 4.5(14) ?
N4 C11 C12 C13 -179.2(8) ?
N5 C12 C13 C14 177.8(10) ?
C11 C12 C13 C14 -3.9(14) ?
C12 C13 C14 C15 1.8(16) ?
C13 C14 C15 C16 -0.3(17) ?
C14 C15 C16 C11 0.8(15) ?
N4 C11 C16 C15 -178.1(9) ?
C12 C11 C16 C15 -2.8(14) ?
C1 N1 C17 C18 -88.4(10) ?
C9 N1 C17 C18 145.1(8) ?
Co1 N1 C17 C18 29.1(9) ?
C19 N6 C18 N7 2.6(11) ?
Co1 N6 C18 N7 -167.7(6) ?
C19 N6 C18 C17 -174.9(8) ?
Co1 N6 C18 C17 14.9(12) ?
C20 N7 C18 N6 -2.4(11) ?
C20 N7 C18 C17 175.0(9) ?
N1 C17 C18 N6 -31.6(13) ?
N1 C17 C18 N7 151.1(8) ?
C18 N6 C19 C20 -1.6(11) ?
Co1 N6 C19 C20 165.9(8) ?
C18 N6 C19 C24 178.3(10) ?
Co1 N6 C19 C24 -14.1(17) ?
N6 C19 C20 N7 0.3(12) ?
C24 C19 C20 N7 -179.7(8) ?
N6 C19 C20 C21 -178.9(10) ?
C24 C19 C20 C21 1.1(17) ?
C18 N7 C20 C19 1.2(11) ?
C18 N7 C20 C21 -179.7(11) ?
C19 C20 C21 C22 -1(2) ?
N7 C20 C21 C22 -179.9(13) ?
C20 C21 C22 C23 -1(3) ?
C21 C22 C23 C24 2(3) ?
C20 C19 C24 C23 0.0(15) ?
N6 C19 C24 C23 -180.0(10) ?
C22 C23 C24 C19 -1.3(19) ?
