#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/07/2220713.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_2220713
loop_
_publ_author_name
'Meera, P.'
'Revathi, C.'
'Dayalan, A.'
_publ_section_title
;Chloridobis[diphenylglyoximato(1--)-κ²N,N'](1H-imidazole-κN³)cobalt(III)
 hemihydrate
;
_journal_coeditor_code           BT2831
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m140
_journal_page_last               m141
_journal_paper_doi               10.1107/S160053680804347X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co (C14 H11 N2 O2)2 Cl (C3 H4 N2)], 0.5H2 O'
_chemical_formula_moiety         'C31 H26 Cl Co N6 O4, 0.5(H2 O)'
_chemical_formula_sum            'C31 H27 Cl Co N6 O4.5'
_chemical_formula_weight         649.97
_chemical_name_systematic
;
Chloridobis[diphenylglyoximato(1-)-κ²N,N'](1H-
imidazole-κN³)cobalt(III) hemihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.1004(11)
_cell_length_b                   12.0462(7)
_cell_length_c                   26.9627(18)
_cell_measurement_reflns_used    5466
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.1
_cell_volume                     6203.8(7)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae et al.,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare et al.,  1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'ω and φ'
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28473
_diffrn_reflns_theta_full        24.74
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.8499
_exptl_absorpt_correction_T_min  0.7322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5282
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0397
_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)+(0.0434P)²+2.9454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                3705
_reflns_number_total             5282
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2831.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C31 H27 Cl Co N6 O4.50'
_cod_database_code               2220713
_cod_database_fobs_code          2220713
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_disorder_assembly
_atom_site_disorder_group
C C1 0.63561(15) 0.1880(3) 0.00280(11) 0.0409(7) Uani d . 1 . .
C C2 0.70947(14) 0.1624(2) 0.01198(11) 0.0381(7) Uani d . 1 . .
C C3 0.60509(15) 0.2080(3) -0.04659(11) 0.0464(8) Uani d . 1 . .
C C4 0.56950(19) 0.3038(3) -0.05731(13) 0.0639(10) Uani d . 1 . .
H H4 0.5658 0.3596 -0.0336 0.077 Uiso calc R 1 . .
C C5 0.5390(2) 0.3174(4) -0.10368(17) 0.0861(14) Uani d . 1 . .
H H5 0.5154 0.3827 -0.1114 0.103 Uiso calc R 1 . .
C C6 0.5438(2) 0.2339(5) -0.13802(16) 0.0882(15) Uani d . 1 . .
H H6 0.5224 0.2427 -0.1688 0.106 Uiso calc R 1 . .
C C7 0.5790(2) 0.1389(5) -0.12817(15) 0.0837(13) Uani d . 1 . .
H H7 0.5823 0.0832 -0.1520 0.100 Uiso calc R 1 . .
C C8 0.61007(18) 0.1258(3) -0.08218(13) 0.0624(10) Uani d . 1 . .
H H8 0.6346 0.0610 -0.0751 0.075 Uiso calc R 1 . .
C C9 0.76536(15) 0.1743(3) -0.02548(10) 0.0406(7) Uani d . 1 . .
C C10 0.76866(18) 0.2672(3) -0.05512(12) 0.0575(9) Uani d . 1 . .
H H10 0.7342 0.3215 -0.0526 0.069 Uiso calc R 1 . .
C C11 0.8230(2) 0.2803(4) -0.08864(14) 0.0707(11) Uani d . 1 . .
H H11 0.8251 0.3434 -0.1084 0.085 Uiso calc R 1 . .
C C12 0.8733(2) 0.2007(4) -0.09260(14) 0.0701(11) Uani d . 1 . .
H H12 0.9094 0.2094 -0.1154 0.084 Uiso calc R 1 . .
C C13 0.87115(19) 0.1089(4) -0.06346(14) 0.0664(11) Uani d . 1 . .
H H13 0.9060 0.0554 -0.0660 0.080 Uiso calc R 1 . .
C C14 0.81727(17) 0.0953(3) -0.03009(12) 0.0529(9) Uani d . 1 . .
H H14 0.8158 0.0320 -0.0104 0.064 Uiso calc R 1 . .
C C15 0.57331(14) 0.0802(2) 0.18684(11) 0.0364(7) Uani d . 1 . .
C C16 0.64821(14) 0.0580(2) 0.19665(10) 0.0365(7) Uani d . 1 . .
C C17 0.51700(14) 0.0551(3) 0.22257(11) 0.0402(7) Uani d . 1 . .
C C18 0.46087(16) 0.1271(3) 0.22873(13) 0.0550(9) Uani d . 1 . .
H H18 0.4589 0.1930 0.2108 0.066 Uiso calc R 1 . .
C C19 0.40809(19) 0.1009(4) 0.26147(15) 0.0737(12) Uani d . 1 . .
H H19 0.3707 0.1495 0.2657 0.088 Uiso calc R 1 . .
C C20 0.41012(19) 0.0049(4) 0.28760(15) 0.0781(13) Uani d . 1 . .
H H20 0.3743 -0.0119 0.3097 0.094 Uiso calc R 1 . .
C C21 0.46428(19) -0.0669(4) 0.28165(15) 0.0758(12) Uani d . 1 . .
H H21 0.4651 -0.1331 0.2993 0.091 Uiso calc R 1 . .
C C22 0.51801(17) -0.0419(3) 0.24951(12) 0.0554(9) Uani d . 1 . .
H H22 0.5553 -0.0909 0.2460 0.067 Uiso calc R 1 . .
C C23 0.67758(14) 0.0249(3) 0.24497(11) 0.0434(8) Uani d . 1 . .
C C24 0.66383(18) 0.0875(3) 0.28642(13) 0.0623(10) Uani d . 1 . .
H H24 0.6353 0.1499 0.2840 0.075 Uiso calc R 1 . .
C C25 0.6919(2) 0.0584(5) 0.33133(14) 0.0855(14) Uani d . 1 . .
H H25 0.6824 0.1008 0.3594 0.103 Uiso calc R 1 . .
C C26 0.7334(2) -0.0319(5) 0.33480(17) 0.0930(16) Uani d . 1 . .
H H26 0.7528 -0.0507 0.3653 0.112 Uiso calc R 1 . .
C C27 0.7473(2) -0.0954(4) 0.29465(17) 0.0851(14) Uani d . 1 . .
H H27 0.7752 -0.1582 0.2978 0.102 Uiso calc R 1 . .
C C28 0.71984(18) -0.0669(3) 0.24888(14) 0.0660(10) Uani d . 1 . .
H H28 0.7299 -0.1096 0.2210 0.079 Uiso calc R 1 . .
C C29 0.57488(16) -0.0595(3) 0.04757(12) 0.0548(9) Uani d . 1 . .
H H29 0.5386 -0.0170 0.0346 0.066 Uiso calc R 1 . .
C C30 0.58509(18) -0.1672(3) 0.03882(13) 0.0593(9) Uani d . 1 . .
H H30 0.5582 -0.2130 0.0187 0.071 Uiso calc R 1 . .
C C31 0.66589(16) -0.1065(3) 0.08821(12) 0.0488(8) Uani d . 1 . .
H H31 0.7053 -0.1042 0.1084 0.059 Uiso calc R 1 . .
N N1 0.59804(12) 0.1815(2) 0.04272(9) 0.0426(6) Uani d . 1 . .
N N2 0.72105(11) 0.13202(19) 0.05738(9) 0.0361(6) Uani d . 1 . .
N N3 0.56368(11) 0.1196(2) 0.14284(9) 0.0383(6) Uani d . 1 . .
N N4 0.68677(11) 0.0763(2) 0.15816(8) 0.0382(6) Uani d . 1 . .
N N5 0.62594(11) -0.0215(2) 0.07856(9) 0.0380(6) Uani d . 1 . .
N N6 0.64288(15) -0.1966(3) 0.06536(11) 0.0552(7) Uani d . 1 . .
O O1 0.52933(10) 0.1998(2) 0.04167(8) 0.0542(6) Uani d . 1 . .
O O2 0.78462(9) 0.10740(17) 0.07404(7) 0.0425(5) Uani d . 1 . .
O O3 0.49944(10) 0.14234(19) 0.12648(8) 0.0520(6) Uani d . 1 . .
O O4 0.75702(10) 0.0645(2) 0.16194(8) 0.0496(6) Uani d . 1 . .
O O5 0.5658(4) 0.4699(6) 0.0555(3) 0.127(2) Uani d PD 0.50 . .
H H5B 0.611(2) 0.438(7) 0.055(4) 0.152 Uiso d PD 0.50 . .
H H5A 0.535(4) 0.425(7) 0.074(4) 0.152 Uiso d PD 0.50 . .
Co Co1 0.642761(18) 0.12847(3) 0.100084(14) 0.03524(13) Uani d . 1 . .
Cl Cl1 0.66393(4) 0.30158(7) 0.12458(3) 0.0560(2) Uani d . 1 . .
H H2 0.7759(17) 0.087(3) 0.1270(14) 0.070(11) Uiso d . 1 . .
H H3 0.509(2) 0.169(4) 0.0893(17) 0.106(15) Uiso d . 1 . .
H H6A 0.6632(18) -0.272(3) 0.0650(13) 0.075(12) Uiso d . 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'
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'
Co Co 0.3494 0.9721 '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'
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
N1 C1 C2 . . 112.3(3) ?
N1 C1 C3 . . 122.8(3) ?
C2 C1 C3 . . 124.6(3) ?
N2 C2 C1 . . 112.5(2) ?
N2 C2 C9 . . 123.4(3) ?
C1 C2 C9 . . 124.0(3) ?
C4 C3 C8 . . 119.4(3) ?
C4 C3 C1 . . 121.6(3) ?
C8 C3 C1 . . 118.9(3) ?
C3 C4 C5 . . 119.8(4) ?
C3 C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
C6 C5 C4 . . 119.6(4) ?
C6 C5 H5 . . 120.2 ?
C4 C5 H5 . . 120.2 ?
C7 C6 C5 . . 121.4(4) ?
C7 C6 H6 . . 119.3 ?
C5 C6 H6 . . 119.3 ?
C6 C7 C8 . . 119.0(4) ?
C6 C7 H7 . . 120.5 ?
C8 C7 H7 . . 120.5 ?
C3 C8 C7 . . 120.7(4) ?
C3 C8 H8 . . 119.6 ?
C7 C8 H8 . . 119.6 ?
C10 C9 C14 . . 118.4(3) ?
C10 C9 C2 . . 120.6(3) ?
C14 C9 C2 . . 120.9(3) ?
C9 C10 C11 . . 120.4(4) ?
C9 C10 H10 . . 119.8 ?
C11 C10 H10 . . 119.8 ?
C12 C11 C10 . . 120.0(4) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C13 C12 C11 . . 120.5(3) ?
C13 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
C12 C13 C14 . . 119.9(4) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C13 C14 C9 . . 120.9(3) ?
C13 C14 H14 . . 119.6 ?
C9 C14 H14 . . 119.6 ?
N3 C15 C17 . . 124.9(2) ?
N3 C15 C16 . . 111.6(2) ?
C17 C15 C16 . . 123.5(3) ?
N4 C16 C23 . . 122.7(2) ?
N4 C16 C15 . . 112.2(2) ?
C23 C16 C15 . . 125.1(2) ?
C22 C17 C18 . . 118.6(3) ?
C22 C17 C15 . . 120.6(3) ?
C18 C17 C15 . . 120.9(3) ?
C19 C18 C17 . . 119.9(3) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C20 C19 C18 . . 120.6(3) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C19 C20 C21 . . 120.3(3) ?
C19 C20 H20 . . 119.9 ?
C21 C20 H20 . . 119.9 ?
C20 C21 C22 . . 120.2(4) ?
C20 C21 H21 . . 119.9 ?
C22 C21 H21 . . 119.9 ?
C17 C22 C21 . . 120.5(3) ?
C17 C22 H22 . . 119.8 ?
C21 C22 H22 . . 119.8 ?
C28 C23 C24 . . 119.5(3) ?
C28 C23 C16 . . 120.7(3) ?
C24 C23 C16 . . 119.8(3) ?
C25 C24 C23 . . 120.2(4) ?
C25 C24 H24 . . 119.9 ?
C23 C24 H24 . . 119.9 ?
C26 C25 C24 . . 119.9(4) ?
C26 C25 H25 . . 120.1 ?
C24 C25 H25 . . 120.1 ?
C25 C26 C27 . . 121.0(4) ?
C25 C26 H26 . . 119.5 ?
C27 C26 H26 . . 119.5 ?
C26 C27 C28 . . 120.0(4) ?
C26 C27 H27 . . 120.0 ?
C28 C27 H27 . . 120.0 ?
C23 C28 C27 . . 119.4(4) ?
C23 C28 H28 . . 120.3 ?
C27 C28 H28 . . 120.3 ?
C30 C29 N5 . . 109.3(3) ?
C30 C29 H29 . . 125.3 ?
N5 C29 H29 . . 125.3 ?
C29 C30 N6 . . 106.2(3) ?
C29 C30 H30 . . 126.9 ?
N6 C30 H30 . . 126.9 ?
N5 C31 N6 . . 110.9(3) ?
N5 C31 H31 . . 124.5 ?
N6 C31 H31 . . 124.5 ?
C1 N1 O1 . . 121.2(2) ?
C1 N1 Co1 . . 116.91(19) ?
O1 N1 Co1 . . 121.47(18) ?
C2 N2 O2 . . 122.6(2) ?
C2 N2 Co1 . . 116.56(19) ?
O2 N2 Co1 . . 120.84(17) ?
C15 N3 O3 . . 120.7(2) ?
C15 N3 Co1 . . 117.66(18) ?
O3 N3 Co1 . . 121.26(18) ?
C16 N4 O4 . . 119.1(2) ?
C16 N4 Co1 . . 118.04(19) ?
O4 N4 Co1 . . 122.67(17) ?
C31 N5 C29 . . 106.1(3) ?
C31 N5 Co1 . . 125.4(2) ?
C29 N5 Co1 . . 128.3(2) ?
C31 N6 C30 . . 107.5(3) ?
C31 N6 H6A . . 129(2) ?
C30 N6 H6A . . 124(2) ?
N1 O1 H3 . . 101.9(17) ?
N2 O2 H2 . . 105.3(13) ?
N3 O3 H3 . . 102(2) ?
N4 O4 H2 . . 104.2(18) ?
H5B O5 H5A . . 110.0(17) ?
N1 Co1 N4 . . 179.23(11) ?
N1 Co1 N2 . . 81.39(10) ?
N4 Co1 N2 . . 99.27(10) ?
N1 Co1 N3 . . 99.02(10) ?
N4 Co1 N3 . . 80.33(10) ?
N2 Co1 N3 . . 178.07(10) ?
N1 Co1 N5 . . 89.71(11) ?
N4 Co1 N5 . . 90.69(10) ?
N2 Co1 N5 . . 88.25(10) ?
N3 Co1 N5 . . 89.86(10) ?
N1 Co1 Cl1 . . 90.47(8) ?
N4 Co1 Cl1 . . 89.13(8) ?
N2 Co1 Cl1 . . 90.91(7) ?
N3 Co1 Cl1 . . 90.97(8) ?
N5 Co1 Cl1 . . 179.11(7) ?
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
C1 N1 . 1.296(4) ?
C1 C2 . 1.465(4) ?
C1 C3 . 1.473(4) ?
C2 N2 . 1.296(3) ?
C2 C9 . 1.477(4) ?
C3 C4 . 1.370(5) ?
C3 C8 . 1.382(5) ?
C4 C5 . 1.389(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.370(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.354(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.384(5) ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
C9 C10 . 1.377(4) ?
C9 C14 . 1.380(4) ?
C10 C11 . 1.385(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.362(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.357(5) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.377(5) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 N3 . 1.291(3) ?
C15 C17 . 1.475(4) ?
C15 C16 . 1.479(4) ?
C16 N4 . 1.291(3) ?
C16 C23 . 1.474(4) ?
C17 C22 . 1.376(4) ?
C17 C18 . 1.389(4) ?
C18 C19 . 1.377(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.355(5) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.358(5) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.376(4) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C28 . 1.373(5) ?
C23 C24 . 1.374(5) ?
C24 C25 . 1.370(5) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.348(6) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.352(6) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.384(5) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
C29 C30 . 1.333(5) ?
C29 N5 . 1.364(4) ?
C29 H29 . 0.9300 ?
C30 N6 . 1.362(4) ?
C30 H30 . 0.9300 ?
C31 N5 . 1.304(4) ?
C31 N6 . 1.324(4) ?
C31 H31 . 0.9300 ?
N1 O1 . 1.331(3) ?
N1 Co1 . 1.879(2) ?
N2 O2 . 1.328(3) ?
N2 Co1 . 1.888(2) ?
N3 O3 . 1.332(3) ?
N3 Co1 . 1.903(2) ?
N4 O4 . 1.353(3) ?
N4 Co1 . 1.885(2) ?
N5 Co1 . 1.924(2) ?
N6 H6A . 0.98(4) ?
O1 H3 . 1.39(5) ?
O2 H2 . 1.46(4) ?
O3 H3 . 1.07(5) ?
O4 H2 . 1.05(4) ?
O5 H5B . 0.946(10) ?
O5 H5A . 0.946(10) ?
Co1 Cl1 . 2.2244(9) ?
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
O4 H2 O2 . 1.05(4) 1.46(4) 2.482(3) 165(3)
O3 H3 O1 . 1.07(5) 1.39(5) 2.456(3) 174(4)
N6 H6A O2 7_755 0.98(4) 1.78(4) 2.747(4) 166(3)
N6 H6A N2 7_755 0.98(4) 2.50(4) 3.326(4) 141(3)
O5 H5B Cl1 . 0.946(10) 2.69(8) 3.331(7) 126(7)
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 N2 . . . . 4.0(4) ?
C3 C1 C2 N2 . . . . -170.2(3) ?
N1 C1 C2 C9 . . . . -173.5(3) ?
C3 C1 C2 C9 . . . . 12.3(5) ?
N1 C1 C3 C4 . . . . 62.3(4) ?
C2 C1 C3 C4 . . . . -124.1(4) ?
N1 C1 C3 C8 . . . . -114.9(4) ?
C2 C1 C3 C8 . . . . 58.7(4) ?
C8 C3 C4 C5 . . . . -0.1(5) ?
C1 C3 C4 C5 . . . . -177.3(3) ?
C3 C4 C5 C6 . . . . 1.1(6) ?
C4 C5 C6 C7 . . . . -1.4(7) ?
C5 C6 C7 C8 . . . . 0.7(7) ?
C4 C3 C8 C7 . . . . -0.6(5) ?
C1 C3 C8 C7 . . . . 176.6(3) ?
C6 C7 C8 C3 . . . . 0.3(6) ?
N2 C2 C9 C10 . . . . -132.9(3) ?
C1 C2 C9 C10 . . . . 44.3(4) ?
N2 C2 C9 C14 . . . . 44.1(4) ?
C1 C2 C9 C14 . . . . -138.7(3) ?
C14 C9 C10 C11 . . . . 0.0(5) ?
C2 C9 C10 C11 . . . . 177.1(3) ?
C9 C10 C11 C12 . . . . 0.3(6) ?
C10 C11 C12 C13 . . . . -0.8(6) ?
C11 C12 C13 C14 . . . . 0.9(6) ?
C12 C13 C14 C9 . . . . -0.5(6) ?
C10 C9 C14 C13 . . . . 0.1(5) ?
C2 C9 C14 C13 . . . . -177.0(3) ?
N3 C15 C16 N4 . . . . -4.0(4) ?
C17 C15 C16 N4 . . . . 173.4(3) ?
N3 C15 C16 C23 . . . . 172.8(3) ?
C17 C15 C16 C23 . . . . -9.8(5) ?
N3 C15 C17 C22 . . . . 136.0(3) ?
C16 C15 C17 C22 . . . . -41.1(4) ?
N3 C15 C17 C18 . . . . -42.1(5) ?
C16 C15 C17 C18 . . . . 140.8(3) ?
C22 C17 C18 C19 . . . . 0.4(5) ?
C15 C17 C18 C19 . . . . 178.5(3) ?
C17 C18 C19 C20 . . . . -0.4(6) ?
C18 C19 C20 C21 . . . . -0.2(7) ?
C19 C20 C21 C22 . . . . 0.9(7) ?
C18 C17 C22 C21 . . . . 0.3(5) ?
C15 C17 C22 C21 . . . . -177.9(3) ?
C20 C21 C22 C17 . . . . -0.9(6) ?
N4 C16 C23 C28 . . . . -55.4(4) ?
C15 C16 C23 C28 . . . . 128.1(3) ?
N4 C16 C23 C24 . . . . 123.3(3) ?
C15 C16 C23 C24 . . . . -53.2(4) ?
C28 C23 C24 C25 . . . . -0.2(5) ?
C16 C23 C24 C25 . . . . -178.8(3) ?
C23 C24 C25 C26 . . . . 0.2(6) ?
C24 C25 C26 C27 . . . . -0.8(7) ?
C25 C26 C27 C28 . . . . 1.3(7) ?
C24 C23 C28 C27 . . . . 0.7(5) ?
C16 C23 C28 C27 . . . . 179.3(3) ?
C26 C27 C28 C23 . . . . -1.2(6) ?
N5 C29 C30 N6 . . . . 0.8(4) ?
C2 C1 N1 O1 . . . . -178.7(3) ?
C3 C1 N1 O1 . . . . -4.4(5) ?
C2 C1 N1 Co1 . . . . -5.9(3) ?
C3 C1 N1 Co1 . . . . 168.4(2) ?
C1 C2 N2 O2 . . . . -178.4(2) ?
C9 C2 N2 O2 . . . . -0.9(4) ?
C1 C2 N2 Co1 . . . . -0.3(3) ?
C9 C2 N2 Co1 . . . . 177.2(2) ?
C17 C15 N3 O3 . . . . 0.9(4) ?
C16 C15 N3 O3 . . . . 178.3(2) ?
C17 C15 N3 Co1 . . . . -172.4(2) ?
C16 C15 N3 Co1 . . . . 5.0(3) ?
C23 C16 N4 O4 . . . . 0.2(4) ?
C15 C16 N4 O4 . . . . 177.1(2) ?
C23 C16 N4 Co1 . . . . -175.5(2) ?
C15 C16 N4 Co1 . . . . 1.4(3) ?
N6 C31 N5 C29 . . . . -0.4(4) ?
N6 C31 N5 Co1 . . . . -175.6(2) ?
C30 C29 N5 C31 . . . . -0.3(4) ?
C30 C29 N5 Co1 . . . . 174.7(2) ?
N5 C31 N6 C30 . . . . 0.9(4) ?
C29 C30 N6 C31 . . . . -1.0(4) ?
C1 N1 Co1 N4 . . . . 154(9) ?
O1 N1 Co1 N4 . . . . -33(9) ?
C1 N1 Co1 N2 . . . . 4.7(2) ?
O1 N1 Co1 N2 . . . . 177.4(2) ?
C1 N1 Co1 N3 . . . . -173.4(2) ?
O1 N1 Co1 N3 . . . . -0.7(2) ?
C1 N1 Co1 N5 . . . . -83.6(2) ?
O1 N1 Co1 N5 . . . . 89.1(2) ?
C1 N1 Co1 Cl1 . . . . 95.5(2) ?
O1 N1 Co1 Cl1 . . . . -91.7(2) ?
C16 N4 Co1 N1 . . . . 33(9) ?
O4 N4 Co1 N1 . . . . -142(9) ?
C16 N4 Co1 N2 . . . . -177.2(2) ?
O4 N4 Co1 N2 . . . . 7.3(2) ?
C16 N4 Co1 N3 . . . . 0.9(2) ?
O4 N4 Co1 N3 . . . . -174.6(2) ?
C16 N4 Co1 N5 . . . . -88.8(2) ?
O4 N4 Co1 N5 . . . . 95.6(2) ?
C16 N4 Co1 Cl1 . . . . 92.1(2) ?
O4 N4 Co1 Cl1 . . . . -83.5(2) ?
C2 N2 Co1 N1 . . . . -2.2(2) ?
O2 N2 Co1 N1 . . . . 176.0(2) ?
C2 N2 Co1 N4 . . . . 178.2(2) ?
O2 N2 Co1 N4 . . . . -3.6(2) ?
C2 N2 Co1 N3 . . . . 100(3) ?
O2 N2 Co1 N3 . . . . -82(3) ?
C2 N2 Co1 N5 . . . . 87.8(2) ?
O2 N2 Co1 N5 . . . . -94.1(2) ?
C2 N2 Co1 Cl1 . . . . -92.5(2) ?
O2 N2 Co1 Cl1 . . . . 85.63(19) ?
C15 N3 Co1 N1 . . . . 176.9(2) ?
O3 N3 Co1 N1 . . . . 3.7(2) ?
C15 N3 Co1 N4 . . . . -3.5(2) ?
O3 N3 Co1 N4 . . . . -176.7(2) ?
C15 N3 Co1 N2 . . . . 75(3) ?
O3 N3 Co1 N2 . . . . -99(3) ?
C15 N3 Co1 N5 . . . . 87.2(2) ?
O3 N3 Co1 N5 . . . . -86.0(2) ?
C15 N3 Co1 Cl1 . . . . -92.4(2) ?
O3 N3 Co1 Cl1 . . . . 94.3(2) ?
C31 N5 Co1 N1 . . . . 149.3(3) ?
C29 N5 Co1 N1 . . . . -24.8(3) ?
C31 N5 Co1 N4 . . . . -31.4(3) ?
C29 N5 Co1 N4 . . . . 154.5(3) ?
C31 N5 Co1 N2 . . . . 67.9(3) ?
C29 N5 Co1 N2 . . . . -106.2(3) ?
C31 N5 Co1 N3 . . . . -111.7(3) ?
C29 N5 Co1 N3 . . . . 74.2(3) ?
C31 N5 Co1 Cl1 . . . . 47(5) ?
C29 N5 Co1 Cl1 . . . . -127(5) ?
