#------------------------------------------------------------------------------
#$Date: 2023-05-15 10:16:00 +0300 (Mon, 15 May 2023) $
#$Revision: 283763 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/71/8107198.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_8107198
loop_
_publ_author_name
'Guang-Zhen, Liu'
'Li, Ya-Di'
_publ_section_title
;
 Hydrothermal synthesis and crystal structure of
 catena-poly[diaqua-bis(μ2-4-[(4-pyridinylmethyl)amino]benzoato-κ2
 N:O)cobalt(II)]--1,2bi(4-pyridyl)ethene--water (1/1/1), C50H50N8O8Co
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              719
_journal_page_last               721
_journal_paper_doi               10.1515/ncrs-2022-0127
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C13 H13 Co0.5 N2 O3, C12 H10 N2, H2 O'
_chemical_formula_sum            'C25 H25 Co0.5 N4 O4'
_chemical_formula_weight         474.95
_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                96.478(3)
_cell_angle_beta                 104.766(3)
_cell_angle_gamma                103.901(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2920(4)
_cell_length_b                   11.3648(5)
_cell_length_c                   11.9954(4)
_cell_measurement_reflns_used    6304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4660
_cell_measurement_theta_min      4.0820
_cell_volume                     1168.41(9)
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -86.00 -35.00   1.00    6.60    --  -13.48-178.00 150.00   51
  2  ω    -20.00  25.00   1.00    6.60    --  -13.48 -99.00-150.00   45
  3  ω    -40.00  54.00   1.00    6.60    --  -13.48  77.00 120.00   94
  4  ω    -83.00   5.00   1.00    6.60    --  -13.48 -38.00-180.00   88
  5  ω    -20.00  25.00   1.00    6.60    --  -13.48 -99.00-120.00   45
  6  ω    -85.00  16.00   1.00    6.60    --  -13.48 -19.00  30.00  101
  7  ω    -81.00  13.00   1.00    6.60    --  -13.48 -77.00   0.00   94
  8  ω     35.00  60.00   1.00    6.60    --   14.49 178.00 120.00   25
;
_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      -0.0338263000
_diffrn_orient_matrix_UB_12      -0.0603964000
_diffrn_orient_matrix_UB_13      0.0075669000
_diffrn_orient_matrix_UB_21      -0.0694286000
_diffrn_orient_matrix_UB_22      0.0157213000
_diffrn_orient_matrix_UB_23      -0.0001131000
_diffrn_orient_matrix_UB_31      -0.0282376000
_diffrn_orient_matrix_UB_32      -0.0196511000
_diffrn_orient_matrix_UB_33      -0.0617680000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13006
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.499
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.323
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76528
_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 pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             497
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1431
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3900
_reflns_number_total             4330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0127_suppl.cif
_cod_data_source_block           lgz-5
_cod_original_cell_volume        1168.40(8)
_cod_original_formula_sum        'C25 H25 Co0.50 N4 O4'
_cod_database_code               8107198
_chemical_oxdiff_usercomment     'c h n o ZN'
_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 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O2W(H2WA,H2WB)
2.b Rotating group:
 O1W(H1WA,H1WB)
2.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.d Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-10-21
_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 1.280
_oxdiff_exptl_absorpt_empirical_full_min 0.529
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
Co1 Co 0.5000 0.5000 0.0000 0.02821(16) Uani 1 2 d S T P . .
O1 O 0.63176(17) 0.56042(14) 0.17568(11) 0.0364(4) Uani 1 1 d . . . . .
O1W O 0.51531(17) 0.32115(14) 0.01855(12) 0.0368(4) Uani 1 1 d . . . . .
H1WA H 0.4978 0.3047 0.0832 0.055 Uiso 1 1 d GR . . . .
H1WB H 0.4479 0.2929 -0.0480 0.055 Uiso 1 1 d GR . . . .
O2 O 0.6761(2) 0.76450(15) 0.19879(13) 0.0470(4) Uani 1 1 d . . . . .
N3 N 1.0511(2) 0.7185(2) 0.71006(15) 0.0422(5) Uani 1 1 d . . . . .
H3 H 1.1003 0.7931 0.7451 0.051 Uiso 1 1 calc R . . . .
N4 N 0.7093(2) 0.53415(17) 0.94256(14) 0.0349(4) Uani 1 1 d . . . . .
C1 C 0.6914(2) 0.6674(2) 0.23659(17) 0.0311(5) Uani 1 1 d . . . . .
C2 C 0.7840(2) 0.6792(2) 0.36118(16) 0.0316(5) Uani 1 1 d . . . . .
C3 C 0.8698(3) 0.7945(2) 0.42957(18) 0.0385(5) Uani 1 1 d . . . . .
H3A H 0.8691 0.8650 0.3972 0.046 Uiso 1 1 calc R . . . .
C4 C 0.9555(3) 0.8054(2) 0.54411(18) 0.0408(5) Uani 1 1 d . . . . .
H4 H 1.0120 0.8833 0.5877 0.049 Uiso 1 1 calc R . . . .
C5 C 0.9595(2) 0.7019(2) 0.59640(16) 0.0336(5) Uani 1 1 d . . . . .
C6 C 0.8716(2) 0.5864(2) 0.52925(17) 0.0344(5) Uani 1 1 d . . . . .
H6 H 0.8704 0.5160 0.5622 0.041 Uiso 1 1 calc R . . . .
C7 C 0.7860(2) 0.5761(2) 0.41336(17) 0.0336(5) Uani 1 1 d . . . . .
H7 H 0.7288 0.4984 0.3697 0.040 Uiso 1 1 calc R . . . .
C8 C 1.0720(2) 0.6216(2) 0.77610(18) 0.0406(6) Uani 1 1 d . . . . .
H8A H 1.1733 0.6489 0.8339 0.049 Uiso 1 1 calc R . . . .
H8B H 1.0692 0.5493 0.7233 0.049 Uiso 1 1 calc R . . . .
C9 C 0.9487(2) 0.5868(2) 0.83785(17) 0.0324(5) Uani 1 1 d . . . . .
C10 C 0.9406(3) 0.6702(2) 0.92759(19) 0.0433(6) Uani 1 1 d . . . . .
H10 H 1.0157 0.7459 0.9548 0.052 Uiso 1 1 calc R . . . .
C11 C 0.8203(3) 0.6404(2) 0.97677(19) 0.0425(6) Uani 1 1 d . . . . .
H11 H 0.8169 0.6978 1.0371 0.051 Uiso 1 1 calc R . . . .
C12 C 0.7209(3) 0.4524(2) 0.8594(2) 0.0449(6) Uani 1 1 d . . . . .
H12 H 0.6465 0.3763 0.8354 0.054 Uiso 1 1 calc R . . . .
C13 C 0.8382(3) 0.4753(2) 0.8071(2) 0.0438(6) Uani 1 1 d . . . . .
H13 H 0.8423 0.4144 0.7503 0.053 Uiso 1 1 calc R . . . .
N1 N 0.4762(2) 0.2647(2) 0.22787(15) 0.0430(5) Uani 1 1 d . . . . .
N2 N 0.7694(3) 0.0202(2) 0.95472(17) 0.0549(6) Uani 1 1 d . . . . .
C14 C 0.5692(3) 0.1954(2) 0.26182(19) 0.0421(6) Uani 1 1 d . . . . .
H14 H 0.6120 0.1638 0.2072 0.050 Uiso 1 1 calc R . . . .
C15 C 0.6071(3) 0.1669(2) 0.37156(19) 0.0436(6) Uani 1 1 d . . . . .
H15 H 0.6739 0.1181 0.3898 0.052 Uiso 1 1 calc R . . . .
C16 C 0.5448(2) 0.2118(2) 0.45536(18) 0.0373(5) Uani 1 1 d . . . . .
C17 C 0.4478(3) 0.2842(3) 0.4206(2) 0.0486(6) Uani 1 1 d . . . . .
H17 H 0.4026 0.3163 0.4733 0.058 Uiso 1 1 calc R . . . .
C18 C 0.4175(3) 0.3092(3) 0.3088(2) 0.0534(7) Uani 1 1 d . . . . .
H18 H 0.3531 0.3595 0.2885 0.064 Uiso 1 1 calc R . . . .
C19 C 0.5745(3) 0.1825(2) 0.57362(18) 0.0422(6) Uani 1 1 d . . . . .
H19 H 0.5145 0.2041 0.6194 0.051 Uiso 1 1 calc R . . . .
C20 C 0.6786(3) 0.1284(3) 0.6200(2) 0.0483(6) Uani 1 1 d . . . . .
H20 H 0.7404 0.1100 0.5744 0.058 Uiso 1 1 calc R . . . .
C21 C 0.7088(3) 0.0935(2) 0.73633(19) 0.0419(5) Uani 1 1 d . . . . .
C22 C 0.6282(3) 0.1165(2) 0.81535(19) 0.0427(5) Uani 1 1 d . . . . .
H22 H 0.5508 0.1559 0.7964 0.051 Uiso 1 1 calc R . . . .
C23 C 0.6643(3) 0.0802(2) 0.9215(2) 0.0500(6) Uani 1 1 d . . . . .
H23 H 0.6114 0.0989 0.9742 0.060 Uiso 1 1 calc R . . . .
C24 C 0.8441(4) -0.0036(3) 0.8777(2) 0.0612(8) Uani 1 1 d . . . . .
H24 H 0.9175 -0.0465 0.8977 0.073 Uiso 1 1 calc R . . . .
C25 C 0.8189(3) 0.0316(3) 0.7706(2) 0.0574(7) Uani 1 1 d . . . . .
H25 H 0.8760 0.0139 0.7209 0.069 Uiso 1 1 calc R . . . .
O2W O 0.8011(3) 1.01111(17) 0.19379(15) 0.0600(5) Uani 1 1 d . . . . .
H2WA H 0.7770 0.9391 0.2093 0.090 Uiso 1 1 d G . . . .
H2WB H 0.7887 1.0059 0.1205 0.090 Uiso 1 1 d G . . . .
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
O1 Co1 O1 180.00(4) 2_665 .
O1 Co1 O1W 88.15(6) . .
O1 Co1 O1W 91.85(6) 2_665 .
O1 Co1 O1W 91.85(6) . 2_665
O1 Co1 O1W 88.15(6) 2_665 2_665
O1 Co1 N4 88.65(6) . 2_666
O1 Co1 N4 91.35(6) 2_665 2_666
O1 Co1 N4 88.65(6) 2_665 1_554
O1 Co1 N4 91.35(6) . 1_554
O1W Co1 O1W 180.0 2_665 .
O1W Co1 N4 89.78(6) 2_665 2_666
O1W Co1 N4 90.22(6) 2_665 1_554
O1W Co1 N4 90.22(6) . 2_666
O1W Co1 N4 89.78(6) . 1_554
N4 Co1 N4 180.00(10) 2_666 1_554
C1 O1 Co1 131.14(14) . .
Co1 O1W H1WA 110.0 . .
Co1 O1W H1WB 89.4 . .
H1WA O1W H1WB 122.6 . .
C5 N3 H3 117.1 . .
C5 N3 C8 125.8(2) . .
C8 N3 H3 117.1 . .
C11 N4 Co1 123.05(14) . 1_556
C12 N4 Co1 119.83(15) . 1_556
C12 N4 C11 116.64(18) . .
O1 C1 O2 123.85(18) . .
O1 C1 C2 117.69(19) . .
O2 C1 C2 118.46(19) . .
C3 C2 C1 121.0(2) . .
C7 C2 C1 121.26(19) . .
C7 C2 C3 117.72(18) . .
C2 C3 H3A 119.5 . .
C4 C3 C2 121.1(2) . .
C4 C3 H3A 119.5 . .
C3 C4 H4 119.3 . .
C3 C4 C5 121.4(2) . .
C5 C4 H4 119.3 . .
N3 C5 C4 118.6(2) . .
N3 C5 C6 123.4(2) . .
C6 C5 C4 117.92(18) . .
C5 C6 H6 119.9 . .
C7 C6 C5 120.3(2) . .
C7 C6 H6 119.9 . .
C2 C7 H7 119.2 . .
C6 C7 C2 121.6(2) . .
C6 C7 H7 119.2 . .
N3 C8 H8A 109.1 . .
N3 C8 H8B 109.1 . .
N3 C8 C9 112.39(18) . .
H8A C8 H8B 107.9 . .
C9 C8 H8A 109.1 . .
C9 C8 H8B 109.1 . .
C10 C9 C8 120.4(2) . .
C13 C9 C8 123.1(2) . .
C13 C9 C10 116.47(19) . .
C9 C10 H10 120.2 . .
C9 C10 C11 119.6(2) . .
C11 C10 H10 120.2 . .
N4 C11 C10 123.5(2) . .
N4 C11 H11 118.2 . .
C10 C11 H11 118.2 . .
N4 C12 H12 118.5 . .
N4 C12 C13 123.0(2) . .
C13 C12 H12 118.5 . .
C9 C13 C12 120.7(2) . .
C9 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C14 N1 C18 116.02(19) . .
C23 N2 C24 115.9(2) . .
N1 C14 H14 117.6 . .
N1 C14 C15 124.8(2) . .
C15 C14 H14 117.6 . .
C14 C15 H15 120.3 . .
C14 C15 C16 119.3(2) . .
C16 C15 H15 120.3 . .
C15 C16 C19 123.1(2) . .
C17 C16 C15 116.24(19) . .
C17 C16 C19 120.67(19) . .
C16 C17 H17 119.8 . .
C18 C17 C16 120.5(2) . .
C18 C17 H17 119.8 . .
N1 C18 C17 123.2(2) . .
N1 C18 H18 118.4 . .
C17 C18 H18 118.4 . .
C16 C19 H19 117.3 . .
C20 C19 C16 125.3(2) . .
C20 C19 H19 117.3 . .
C19 C20 H20 116.4 . .
C19 C20 C21 127.2(2) . .
C21 C20 H20 116.4 . .
C22 C21 C20 123.3(2) . .
C25 C21 C20 120.2(2) . .
C25 C21 C22 116.5(2) . .
C21 C22 H22 120.5 . .
C23 C22 C21 119.0(2) . .
C23 C22 H22 120.5 . .
N2 C23 C22 124.7(2) . .
N2 C23 H23 117.6 . .
C22 C23 H23 117.6 . .
N2 C24 H24 118.2 . .
N2 C24 C25 123.7(3) . .
C25 C24 H24 118.2 . .
C21 C25 H25 119.9 . .
C24 C25 C21 120.1(2) . .
C24 C25 H25 119.9 . .
H2WA O2W H2WB 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0894(13) 2_665
Co1 O1 2.0894(14) .
Co1 O1W 2.1037(15) 2_665
Co1 O1W 2.1038(15) .
Co1 N4 2.1883(16) 2_666
Co1 N4 2.1883(16) 1_554
O1 C1 1.260(3) .
O1W H1WA 0.8630 .
O1W H1WB 0.8499 .
O2 C1 1.264(3) .
N3 H3 0.8600 .
N3 C5 1.375(3) .
N3 C8 1.449(3) .
N4 Co1 2.1883(16) 1_556
N4 C11 1.328(3) .
N4 C12 1.328(3) .
C1 C2 1.495(3) .
C2 C3 1.395(3) .
C2 C7 1.392(3) .
C3 H3A 0.9300 .
C3 C4 1.376(3) .
C4 H4 0.9300 .
C4 C5 1.398(3) .
C5 C6 1.396(3) .
C6 H6 0.9300 .
C6 C7 1.391(3) .
C7 H7 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.517(3) .
C9 C10 1.381(3) .
C9 C13 1.368(3) .
C10 H10 0.9300 .
C10 C11 1.383(3) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C12 C13 1.378(3) .
C13 H13 0.9300 .
N1 C14 1.324(3) .
N1 C18 1.337(3) .
N2 C23 1.326(3) .
N2 C24 1.330(3) .
C14 H14 0.9300 .
C14 C15 1.370(3) .
C15 H15 0.9300 .
C15 C16 1.389(3) .
C16 C17 1.381(3) .
C16 C19 1.466(3) .
C17 H17 0.9300 .
C17 C18 1.375(3) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C19 C20 1.308(3) .
C20 H20 0.9300 .
C20 C21 1.470(3) .
C21 C22 1.388(3) .
C21 C25 1.381(3) .
C22 H22 0.9300 .
C22 C23 1.368(3) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C24 C25 1.368(3) .
C25 H25 0.9300 .
O2W H2WA 0.8498 .
O2W H2WB 0.8501 .
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
O1W H1WA N1 0.86 1.89 2.751(2) 174.9 .
O1W H1WB O1 0.85 2.50 3.013(2) 119.4 2_665
O1W H1WB O2 0.85 1.83 2.672(2) 172.7 2_665
N3 H3 O2W 0.86 2.15 3.004(3) 169.8 2_776
O2W H2WA O2 0.85 1.96 2.778(3) 162.8 .
O2W H2WB N2 0.85 1.98 2.823(3) 171.7 1_564
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
Co1 O1 C1 O2 2.4(3) . . . .
Co1 O1 C1 C2 -178.38(12) . . . .
Co1 N4 C11 C10 -169.56(18) 1_556 . . .
Co1 N4 C12 C13 170.41(19) 1_556 . . .
O1 C1 C2 C3 171.72(19) . . . .
O1 C1 C2 C7 -9.1(3) . . . .
O2 C1 C2 C3 -9.0(3) . . . .
O2 C1 C2 C7 170.16(19) . . . .
N3 C5 C6 C7 -177.67(18) . . . .
N3 C8 C9 C10 -66.2(3) . . . .
N3 C8 C9 C13 111.8(3) . . . .
N4 C12 C13 C9 -1.2(4) . . . .
C1 C2 C3 C4 -179.76(19) . . . .
C1 C2 C7 C6 -179.88(17) . . . .
C2 C3 C4 C5 -0.2(3) . . . .
C3 C2 C7 C6 -0.7(3) . . . .
C3 C4 C5 N3 178.1(2) . . . .
C3 C4 C5 C6 -1.0(3) . . . .
C4 C5 C6 C7 1.3(3) . . . .
C5 N3 C8 C9 -86.7(3) . . . .
C5 C6 C7 C2 -0.5(3) . . . .
C7 C2 C3 C4 1.1(3) . . . .
C8 N3 C5 C4 -178.16(19) . . . .
C8 N3 C5 C6 0.8(3) . . . .
C8 C9 C10 C11 175.0(2) . . . .
C8 C9 C13 C12 -174.4(2) . . . .
C9 C10 C11 N4 0.1(4) . . . .
C10 C9 C13 C12 3.7(3) . . . .
C11 N4 C12 C13 -1.9(4) . . . .
C12 N4 C11 C10 2.5(4) . . . .
C13 C9 C10 C11 -3.1(3) . . . .
N1 C14 C15 C16 0.4(4) . . . .
N2 C24 C25 C21 -1.3(5) . . . .
C14 N1 C18 C17 -1.1(4) . . . .
C14 C15 C16 C17 -0.5(4) . . . .
C14 C15 C16 C19 177.8(2) . . . .
C15 C16 C17 C18 -0.3(4) . . . .
C15 C16 C19 C20 11.0(4) . . . .
C16 C17 C18 N1 1.1(4) . . . .
C16 C19 C20 C21 -177.7(2) . . . .
C17 C16 C19 C20 -170.8(3) . . . .
C18 N1 C14 C15 0.4(4) . . . .
C19 C16 C17 C18 -178.6(2) . . . .
C19 C20 C21 C22 -1.0(5) . . . .
C19 C20 C21 C25 177.1(3) . . . .
C20 C21 C22 C23 179.8(3) . . . .
C20 C21 C25 C24 -178.3(3) . . . .
C21 C22 C23 N2 -2.1(4) . . . .
C22 C21 C25 C24 -0.1(4) . . . .
C23 N2 C24 C25 0.9(4) . . . .
C24 N2 C23 C22 0.8(4) . . . .
C25 C21 C22 C23 1.6(4) . . . .
