#------------------------------------------------------------------------------
#$Date: 2022-12-13 09:45:15 +0200 (Tue, 13 Dec 2022) $
#$Revision: 279852 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/63/8106377.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_8106377
loop_
_publ_author_name
'Lan, Hong-Hong'
_publ_section_title
;
 Crystal structure of
 catena-poly[diaqua-bis(μ2-3,5-di(1H-1,2,4-triazol-1-yl)benzoate-κ2
 N:N′)cobalt(II))] 2.5 hydrate, C22H23CoN12O8.50
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1003
_journal_page_last               1004
_journal_paper_doi               10.1515/ncrs-2018-0120
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C22 H18 Co N12 O6, 2.5(H2 O)'
_chemical_formula_sum            'C22 H23 Co N12 O8.5'
_chemical_formula_weight         650.45
_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   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                100.824(3)
_cell_angle_beta                 99.707(3)
_cell_angle_gamma                96.642(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6549(3)
_cell_length_b                   10.6027(4)
_cell_length_c                   13.4938(4)
_cell_measurement_reflns_used    7110
_cell_measurement_temperature    288.03(10)
_cell_measurement_theta_max      27.5930
_cell_measurement_theta_min      3.8690
_cell_volume                     1321.76(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      288.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -39.00  55.00   1.00    2.34    --  -12.53  77.00  60.00   94
  2  ω    -13.00  81.00   1.00    2.34    --   13.55  77.00 -30.00   94
  3  ω    -13.00  81.00   1.00    2.34    --   13.55  77.00-180.00   94
  4  ω    -13.00  81.00   1.00    2.34    --   13.55  77.00  30.00   94
  5  ω    -13.00  81.00   1.00    2.34    --   13.55  77.00-150.00   94
  6  ω    -20.00  29.00   1.00    2.34    --   13.55 -99.00-120.00   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0526067000
_diffrn_orient_matrix_UB_12      0.0436440000
_diffrn_orient_matrix_UB_13      -0.0123603000
_diffrn_orient_matrix_UB_21      0.0336755000
_diffrn_orient_matrix_UB_22      0.0182003000
_diffrn_orient_matrix_UB_23      0.0526092000
_diffrn_orient_matrix_UB_31      0.0422521000
_diffrn_orient_matrix_UB_32      -0.0501286000
_diffrn_orient_matrix_UB_33      -0.0075424000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14128
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.445
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0366
_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)+(0.0398P)²+0.8481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4245
_reflns_number_total             4844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0120_suppl.cif
_cod_data_source_block           miao
_cod_original_formula_sum        'C22 H23 Co N12 O8.50'
_cod_database_code               8106377
_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.
;
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(O2A)
3. Others
 Sof(O2A)=1-FVAR(1)
 Sof(O2)=FVAR(1)
 Fixed Sof: O9(0.5) H9A(0.5) H9B(0.5)
4.a Riding coordinates:
 O9(H9A,H9B)
4.b Free rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
4.c Rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C15(H15),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.376
_oxdiff_exptl_absorpt_empirical_full_min 0.788
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
Co01 Co 0.5000 1.0000 1.0000 0.01936(12) Uani 1 2 d S T P . .
Co02 Co 1.0000 0.5000 0.5000 0.01942(12) Uani 1 2 d S T P . .
O1 O 0.8678(2) 0.32659(17) 1.20232(13) 0.0390(5) Uani 1 1 d . . . . .
O2 O 1.0096(6) 0.2309(5) 1.1044(4) 0.0367(9) Uani 0.517(5) 1 d . . . A 1
O2A O 0.9388(6) 0.1854(5) 1.0895(4) 0.0367(9) Uani 0.483(5) 1 d . . . A 2
O3 O 0.32773(19) 0.89171(18) 0.22653(13) 0.0358(4) Uani 1 1 d . . . . .
O4 O 0.2417(2) 1.03115(17) 0.33668(13) 0.0382(4) Uani 1 1 d . . . . .
O5 O 0.68976(17) 1.02834(16) 0.94737(12) 0.0301(4) Uani 1 1 d . . . . .
H5A H 0.7482 1.0900 0.9896 0.045 Uiso 1 1 d GR . . . .
H5B H 0.6749 1.0566 0.8915 0.045 Uiso 1 1 d GR . . . .
O6 O 1.03655(18) 0.67644(15) 0.60434(12) 0.0308(4) Uani 1 1 d . . . . .
H6A H 1.0142 0.7357 0.5729 0.046 Uiso 1 1 d GR . . . .
H6B H 1.1253 0.6977 0.6278 0.046 Uiso 1 1 d GR . . . .
O7 O 0.0488(3) 1.1038(2) 0.44923(19) 0.0608(6) Uani 1 1 d . . . . .
H7A H -0.0261 1.0482 0.4368 0.091 Uiso 1 1 d G . . . .
H7B H 0.1082 1.0741 0.4147 0.091 Uiso 1 1 d G . . . .
O8 O 0.2284(2) 1.23730(19) 0.24516(16) 0.0502(5) Uani 1 1 d . . . . .
H8A H 0.2373 1.1704 0.2704 0.075 Uiso 1 1 d G . . . .
H8B H 0.1486 1.2255 0.2043 0.075 Uiso 1 1 d G . . . .
N1 N 0.6489(2) 0.63604(18) 1.00752(14) 0.0234(4) Uani 1 1 d . . . . .
N2 N 0.5733(2) 0.63768(19) 1.08453(15) 0.0300(5) Uani 1 1 d . . . . .
N3 N 0.5464(2) 0.80891(18) 1.01085(15) 0.0246(4) Uani 1 1 d . . . . .
N4 N 0.8938(2) 0.38858(17) 0.77082(14) 0.0219(4) Uani 1 1 d . . . . .
N5 N 0.9699(2) 0.29075(19) 0.74506(16) 0.0322(5) Uani 1 1 d . . . . .
N6 N 0.9464(2) 0.40871(18) 0.62279(14) 0.0246(4) Uani 1 1 d . . . . .
N7 N 0.3624(2) 0.88666(18) 0.67502(14) 0.0238(4) Uani 1 1 d . . . . .
N8 N 0.2540(2) 0.9546(2) 0.69348(16) 0.0337(5) Uani 1 1 d . . . . .
N9 N 0.3917(2) 0.94110(18) 0.84193(14) 0.0251(4) Uani 1 1 d . . . . .
N10 N 0.5937(2) 0.62392(18) 0.43906(14) 0.0248(4) Uani 1 1 d . . . . .
N11 N 0.5815(2) 0.5432(2) 0.34465(15) 0.0322(5) Uani 1 1 d . . . . .
N12 N 0.7849(2) 0.53384(18) 0.45077(15) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.7313(2) 0.5351(2) 0.98384(17) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.7654(2) 0.5079(2) 0.88717(17) 0.0224(5) Uani 1 1 d . . . . .
H2 H 0.7332 0.5528 0.8370 0.027 Uiso 1 1 calc R . . . .
C3 C 0.8490(2) 0.4117(2) 0.86740(17) 0.0211(5) Uani 1 1 d . . . . .
C4 C 0.8922(2) 0.3403(2) 0.93998(17) 0.0226(5) Uani 1 1 d . . . . .
H4 H 0.9466 0.2749 0.9250 0.027 Uiso 1 1 calc R . . . .
C5 C 0.8533(2) 0.3677(2) 1.03540(17) 0.0233(5) Uani 1 1 d . . . . .
C6 C 0.7742(2) 0.4670(2) 1.05818(17) 0.0235(5) Uani 1 1 d . . . . .
H6 H 0.7506 0.4874 1.1227 0.028 Uiso 1 1 calc R . . . .
C7 C 0.6313(3) 0.7386(2) 0.96515(18) 0.0258(5) Uani 1 1 d . . . . .
H7 H 0.6727 0.7578 0.9113 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5141(3) 0.7425(2) 1.08300(18) 0.0276(5) Uani 1 1 d . . . . .
H8 H 0.4547 0.7694 1.1277 0.033 Uiso 1 1 calc R . . . .
C9 C 0.8823(3) 0.4569(2) 0.69663(17) 0.0256(5) Uani 1 1 d . . . . .
H9 H 0.8353 0.5288 0.6973 0.031 Uiso 1 1 calc R . . . .
C10 C 0.9978(3) 0.3065(2) 0.65592(19) 0.0297(6) Uani 1 1 d . . . . .
H10 H 1.0486 0.2523 0.6185 0.036 Uiso 1 1 calc R . . . .
C11 C 0.9023(3) 0.2952(2) 1.11814(18) 0.0299(6) Uani 1 1 d . . . . .
C12 C 0.3850(2) 0.8441(2) 0.57319(16) 0.0213(5) Uani 1 1 d . . . . .
C13 C 0.4696(2) 0.7488(2) 0.55503(17) 0.0239(5) Uani 1 1 d . . . . .
H13 H 0.5076 0.7096 0.6074 0.029 Uiso 1 1 calc R . . . .
C14 C 0.4963(2) 0.7136(2) 0.45687(17) 0.0221(5) Uani 1 1 d . . . . .
C15 C 0.4391(2) 0.7693(2) 0.37761(18) 0.0239(5) Uani 1 1 d . . . . .
H15 H 0.4573 0.7433 0.3119 0.029 Uiso 1 1 calc R . . . .
C16 C 0.3540(2) 0.8648(2) 0.39733(17) 0.0217(5) Uani 1 1 d . . . . .
C17 C 0.3276(2) 0.9030(2) 0.49574(17) 0.0228(5) Uani 1 1 d . . . . .
H17 H 0.2718 0.9675 0.5095 0.027 Uiso 1 1 calc R . . . .
C18 C 0.4417(2) 0.8808(2) 0.76462(17) 0.0256(5) Uani 1 1 d . . . . .
H18 H 0.5217 0.8396 0.7714 0.031 Uiso 1 1 calc R . . . .
C19 C 0.2761(3) 0.9841(3) 0.79417(19) 0.0323(6) Uani 1 1 d . . . . .
H19 H 0.2175 1.0306 0.8301 0.039 Uiso 1 1 calc R . . . .
C20 C 0.3017(2) 0.9342(2) 0.31297(18) 0.0243(5) Uani 1 1 d . . . . .
C21 C 0.7151(2) 0.6167(2) 0.49999(18) 0.0250(5) Uani 1 1 d . . . . .
H21 H 0.7460 0.6632 0.5674 0.030 Uiso 1 1 calc R . . . .
C22 C 0.6992(3) 0.4920(2) 0.35664(19) 0.0294(5) Uani 1 1 d . . . . .
H22 H 0.7220 0.4317 0.3047 0.035 Uiso 1 1 calc R . . . .
O9 O 0.9241(4) -0.0389(4) 1.0463(3) 0.0482(10) Uani 0.5 1 d . . . . .
H9A H 0.9693 -0.0714 1.0013 0.072 Uiso 0.5 1 d R . . . .
H9B H 0.9477 0.0423 1.0491 0.072 Uiso 0.5 1 d R . . . .
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'
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
O5 Co01 O5 180.00(8) 2_677 .
O5 Co01 N3 86.77(7) . .
O5 Co01 N3 93.23(7) . 2_677
O5 Co01 N3 93.23(7) 2_677 .
O5 Co01 N3 86.77(7) 2_677 2_677
O5 Co01 N9 91.92(7) 2_677 .
O5 Co01 N9 88.08(7) 2_677 2_677
O5 Co01 N9 88.08(7) . .
O5 Co01 N9 91.92(7) . 2_677
N3 Co01 N3 180.0 . 2_677
N3 Co01 N9 94.16(7) 2_677 2_677
N3 Co01 N9 85.84(7) 2_677 .
N3 Co01 N9 94.17(7) . .
N3 Co01 N9 85.83(7) . 2_677
N9 Co01 N9 180.00(10) . 2_677
O6 Co02 O6 180.0 2_766 .
O6 Co02 N6 87.60(7) 2_766 2_766
O6 Co02 N6 92.40(7) . 2_766
O6 Co02 N6 87.59(7) . .
O6 Co02 N6 92.41(7) 2_766 .
O6 Co02 N12 88.61(7) 2_766 2_766
O6 Co02 N12 91.39(7) . 2_766
O6 Co02 N12 88.61(7) . .
O6 Co02 N12 91.39(7) 2_766 .
N6 Co02 N6 180.0 2_766 .
N12 Co02 N6 93.58(7) . .
N12 Co02 N6 86.42(7) 2_766 .
N12 Co02 N6 86.42(7) . 2_766
N12 Co02 N6 93.58(7) 2_766 2_766
N12 Co02 N12 180.00(10) . 2_766
Co01 O5 H5A 110.1 . .
Co01 O5 H5B 109.7 . .
H5A O5 H5B 103.9 . .
Co02 O6 H6A 109.3 . .
Co02 O6 H6B 109.3 . .
H6A O6 H6B 104.5 . .
H7A O7 H7B 109.5 . .
H8A O8 H8B 109.5 . .
N2 N1 C1 120.62(17) . .
C7 N1 N2 109.54(18) . .
C7 N1 C1 129.84(19) . .
C8 N2 N1 102.62(18) . .
C7 N3 Co01 130.07(15) . .
C7 N3 C8 102.99(18) . .
C8 N3 Co01 125.92(15) . .
N5 N4 C3 121.37(18) . .
C9 N4 N5 108.84(18) . .
C9 N4 C3 129.60(19) . .
C10 N5 N4 103.01(18) . .
C9 N6 Co02 127.02(15) . .
C9 N6 C10 102.92(18) . .
C10 N6 Co02 128.49(15) . .
N8 N7 C12 121.30(18) . .
C18 N7 N8 109.06(18) . .
C18 N7 C12 129.38(19) . .
C19 N8 N7 102.64(19) . .
C18 N9 Co01 126.71(16) . .
C18 N9 C19 102.88(19) . .
C19 N9 Co01 128.50(16) . .
N11 N10 C14 121.31(18) . .
C21 N10 N11 109.90(18) . .
C21 N10 C14 128.13(19) . .
C22 N11 N10 101.95(19) . .
C21 N12 Co02 127.48(16) . .
C21 N12 C22 103.35(19) . .
C22 N12 Co02 128.38(15) . .
C2 C1 N1 119.31(19) . .
C6 C1 N1 118.7(2) . .
C6 C1 C2 121.9(2) . .
C1 C2 H2 121.0 . .
C1 C2 C3 118.0(2) . .
C3 C2 H2 121.0 . .
C2 C3 N4 118.84(19) . .
C4 C3 N4 119.69(19) . .
C4 C3 C2 121.5(2) . .
C3 C4 H4 120.4 . .
C3 C4 C5 119.2(2) . .
C5 C4 H4 120.4 . .
C4 C5 C11 120.9(2) . .
C6 C5 C4 120.3(2) . .
C6 C5 C11 118.7(2) . .
C1 C6 C5 119.1(2) . .
C1 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
N1 C7 H7 124.9 . .
N3 C7 N1 110.1(2) . .
N3 C7 H7 124.9 . .
N2 C8 N3 114.7(2) . .
N2 C8 H8 122.7 . .
N3 C8 H8 122.7 . .
N4 C9 H9 124.6 . .
N6 C9 N4 110.8(2) . .
N6 C9 H9 124.6 . .
N5 C10 N6 114.4(2) . .
N5 C10 H10 122.8 . .
N6 C10 H10 122.8 . .
O1 C11 O2 123.4(3) . .
O1 C11 O2A 121.7(3) . .
O1 C11 C5 117.9(2) . .
O2 C11 C5 115.8(3) . .
O2A C11 C5 117.3(3) . .
C13 C12 N7 118.98(19) . .
C13 C12 C17 121.4(2) . .
C17 C12 N7 119.5(2) . .
C12 C13 H13 120.9 . .
C14 C13 C12 118.1(2) . .
C14 C13 H13 120.9 . .
C13 C14 N10 118.78(19) . .
C15 C14 N10 119.3(2) . .
C15 C14 C13 121.8(2) . .
C14 C15 H15 120.4 . .
C14 C15 C16 119.2(2) . .
C16 C15 H15 120.4 . .
C15 C16 C20 119.3(2) . .
C17 C16 C15 119.9(2) . .
C17 C16 C20 120.6(2) . .
C12 C17 C16 119.5(2) . .
C12 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
N7 C18 H18 124.6 . .
N9 C18 N7 110.8(2) . .
N9 C18 H18 124.6 . .
N8 C19 N9 114.6(2) . .
N8 C19 H19 122.7 . .
N9 C19 H19 122.7 . .
O3 C20 O4 126.0(2) . .
O3 C20 C16 116.2(2) . .
O4 C20 C16 117.8(2) . .
N10 C21 H21 125.0 . .
N12 C21 N10 110.0(2) . .
N12 C21 H21 125.0 . .
N11 C22 N12 114.8(2) . .
N11 C22 H22 122.6 . .
N12 C22 H22 122.6 . .
H9A O9 H9B 100.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co01 O5 2.0839(16) 2_677
Co01 O5 2.0840(16) .
Co01 N3 2.1511(18) .
Co01 N3 2.1511(18) 2_677
Co01 N9 2.1518(19) 2_677
Co01 N9 2.1518(19) .
Co02 O6 2.0729(16) 2_766
Co02 O6 2.0729(16) .
Co02 N6 2.1739(18) .
Co02 N6 2.1738(18) 2_766
Co02 N12 2.1631(19) 2_766
Co02 N12 2.1631(19) .
O1 C11 1.234(3) .
O2 C11 1.323(5) .
O2A C11 1.265(5) .
O3 C20 1.247(3) .
O4 C20 1.253(3) .
O5 H5A 0.8589 .
O5 H5B 0.8589 .
O6 H6A 0.8501 .
O6 H6B 0.8501 .
O7 H7A 0.8500 .
O7 H7B 0.8501 .
O8 H8A 0.8500 .
O8 H8B 0.8500 .
N1 N2 1.366(3) .
N1 C1 1.427(3) .
N1 C7 1.335(3) .
N2 C8 1.309(3) .
N3 C7 1.321(3) .
N3 C8 1.360(3) .
N4 N5 1.365(3) .
N4 C3 1.428(3) .
N4 C9 1.339(3) .
N5 C10 1.312(3) .
N6 C9 1.314(3) .
N6 C10 1.362(3) .
N7 N8 1.368(3) .
N7 C12 1.425(3) .
N7 C18 1.334(3) .
N8 C19 1.310(3) .
N9 C18 1.312(3) .
N9 C19 1.361(3) .
N10 N11 1.373(3) .
N10 C14 1.430(3) .
N10 C21 1.332(3) .
N11 C22 1.313(3) .
N12 C21 1.317(3) .
N12 C22 1.358(3) .
C1 C2 1.385(3) .
C1 C6 1.378(3) .
C2 H2 0.9300 .
C2 C3 1.387(3) .
C3 C4 1.386(3) .
C4 H4 0.9300 .
C4 C5 1.390(3) .
C5 C6 1.389(3) .
C5 C11 1.513(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 H10 0.9300 .
C12 C13 1.384(3) .
C12 C17 1.385(3) .
C13 H13 0.9300 .
C13 C14 1.383(3) .
C14 C15 1.382(3) .
C15 H15 0.9300 .
C15 C16 1.391(3) .
C16 C17 1.389(3) .
C16 C20 1.517(3) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 H19 0.9300 .
C21 H21 0.9300 .
C22 H22 0.9300 .
O9 H9A 0.8500 .
O9 H9B 0.8568 .
