#------------------------------------------------------------------------------
#$Date: 2023-09-19 12:26:34 +0300 (Tue, 19 Sep 2023) $
#$Revision: 286412 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/75/8107523.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_8107523
loop_
_publ_author_name
'He, Chao-Jun'
'Wang, Zhou-Qin'
'Wang, Yu-Fang'
_publ_section_title
;
 Crystal structure of catena-poly[(μ2-isophthalato-k3
 O,O′:O″)(4-(4-pyridyl)-2,5-dipyrazylpyridine-k3
 N,N′,N″)cobalt(II)] trihydrate C26H22N6O7Co1
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              659
_journal_page_last               661
_journal_paper_doi               10.1515/ncrs-2023-0138
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C26 H16 Co N6 O4, 3(H2 O)'
_chemical_formula_sum            'C26 H22 Co N6 O7'
_chemical_formula_weight         589.42
_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                96.164(4)
_cell_angle_beta                 100.835(4)
_cell_angle_gamma                113.867(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0033(4)
_cell_length_b                   10.1338(5)
_cell_length_c                   15.5122(8)
_cell_measurement_reflns_used    7781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7730
_cell_measurement_theta_min      3.8360
_cell_volume                     1244.40(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -20.00  25.00   1.00    8.65    --  -13.80 -99.00  60.00   45
  2  ω    -20.00  25.00   1.00    8.65    --  -13.80 -99.00 -90.00   45
  3  ω    -31.00  53.00   1.00    8.65    --  -13.80  57.00  30.00   84
  4  ω     -2.00  82.00   1.00    8.65    --   14.82  57.00  90.00   84
  5  ω    -53.00  42.00   1.00    8.65    --   14.82 -77.00 150.00   95
  6  ω    -12.00  82.00   1.00    8.65    --   14.82  77.00 -90.00   94
  7  ω    -86.00 -34.00   1.00    8.65    --  -13.80 178.00-180.00   52
  8  ω    -20.00  54.00   1.00    8.65    --   14.82 -99.00 -60.00   74
  9  ω     -4.00  84.00   1.00    8.65    --   14.82  38.00  60.00   88
 10  ω    -20.00  54.00   1.00    8.65    --   14.82 -99.00  60.00   74
 11  ω     -4.00  84.00   1.00    8.65    --   14.82  38.00-180.00   88
 12  ω    -86.00 -35.00   1.00    8.65    --  -13.80-178.00 120.00   51
 13  ω    -20.00  21.00   1.00    8.65    --   14.82 -99.00-150.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0378958000
_diffrn_orient_matrix_UB_12      0.0590482000
_diffrn_orient_matrix_UB_13      0.0378419000
_diffrn_orient_matrix_UB_21      0.0783003000
_diffrn_orient_matrix_UB_22      -0.0024369000
_diffrn_orient_matrix_UB_23      0.0024970000
_diffrn_orient_matrix_UB_31      0.0192065000
_diffrn_orient_matrix_UB_32      0.0511909000
_diffrn_orient_matrix_UB_33      -0.0286964000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.884
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.430
_diffrn_reflns_theta_min         3.606
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0473
_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)+(0.0280P)²+0.5819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1023
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4418
_reflns_number_total             5532
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0138_suppl_001.cif
_cod_data_source_block           w110
_cod_original_cell_volume        1244.40(11)
_cod_database_code               8107523
_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_max   0.877
_shelx_estimated_absorpt_t_min   0.864
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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.a Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C25(H25)
;
_olex2_date_sample_data_collection 2018-11-02
_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 4.588
_oxdiff_exptl_absorpt_empirical_full_min 0.253
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 0.73274(4) 0.09830(3) 0.18196(2) 0.02542(11) Uani 1 1 d . . . . .
O1 O 0.7351(2) 0.25353(18) 0.11162(12) 0.0354(4) Uani 1 1 d . . . . .
O2 O 0.6743(3) 0.3687(2) 0.21891(13) 0.0521(6) Uani 1 1 d . . . . .
O3 O 0.7275(2) 0.87883(18) 0.20547(11) 0.0340(4) Uani 1 1 d . . . . .
O4 O 0.7458(3) 0.95577(18) 0.08082(12) 0.0385(5) Uani 1 1 d . . . . .
N1 N 0.4726(3) 0.0110(2) 0.17837(13) 0.0272(5) Uani 1 1 d . . . . .
N2 N 0.1447(3) -0.0864(3) 0.19441(16) 0.0476(6) Uani 1 1 d . . . . .
N3 N 0.7363(2) 0.1528(2) 0.31361(13) 0.0233(4) Uani 1 1 d . . . . .
N4 N 0.9968(3) 0.2106(2) 0.25049(13) 0.0285(5) Uani 1 1 d . . . . .
N5 N 1.3275(3) 0.3650(2) 0.35298(15) 0.0383(6) Uani 1 1 d . . . . .
N6 N 0.7291(3) 0.3637(3) 0.76191(15) 0.0410(6) Uani 1 1 d . . . . .
C1 C 0.3420(3) -0.0614(3) 0.10756(17) 0.0368(7) Uani 1 1 d . . . . .
H1 H 0.3601 -0.0801 0.0514 0.044 Uiso 1 1 calc R . . . .
C2 C 0.1803(4) -0.1089(3) 0.1167(2) 0.0480(8) Uani 1 1 d . . . . .
H2 H 0.0919 -0.1592 0.0659 0.058 Uiso 1 1 calc R . . . .
C3 C 0.2763(3) -0.0154(3) 0.26553(18) 0.0370(6) Uani 1 1 d . . . . .
H3 H 0.2570 0.0009 0.3217 0.044 Uiso 1 1 calc R . . . .
C4 C 0.4400(3) 0.0347(2) 0.25847(16) 0.0253(5) Uani 1 1 d . . . . .
C5 C 0.5902(3) 0.1177(2) 0.33538(15) 0.0241(5) Uani 1 1 d . . . . .
C6 C 0.5853(3) 0.1585(3) 0.42237(16) 0.0281(6) Uani 1 1 d . . . . .
H6 H 0.4827 0.1320 0.4367 0.034 Uiso 1 1 calc R . . . .
C7 C 0.7345(3) 0.2395(3) 0.48838(16) 0.0258(5) Uani 1 1 d . . . . .
C8 C 0.8860(3) 0.2770(3) 0.46348(16) 0.0283(6) Uani 1 1 d . . . . .
H8 H 0.9882 0.3321 0.5056 0.034 Uiso 1 1 calc R . . . .
C9 C 0.8817(3) 0.2308(2) 0.37540(16) 0.0252(5) Uani 1 1 d . . . . .
C10 C 0.7336(3) 0.2836(3) 0.58295(16) 0.0267(5) Uani 1 1 d . . . . .
C11 C 0.5848(3) 0.2491(3) 0.60859(17) 0.0375(7) Uani 1 1 d . . . . .
H11 H 0.4821 0.1981 0.5663 0.045 Uiso 1 1 calc R . . . .
C12 C 0.5898(4) 0.2906(3) 0.69690(18) 0.0410(7) Uani 1 1 d . . . . .
H12 H 0.4879 0.2655 0.7120 0.049 Uiso 1 1 calc R . . . .
C13 C 0.8705(4) 0.3967(3) 0.73664(19) 0.0463(8) Uani 1 1 d . . . . .
H13 H 0.9710 0.4493 0.7804 0.056 Uiso 1 1 calc R . . . .
C14 C 0.8801(3) 0.3593(3) 0.65055(18) 0.0405(7) Uani 1 1 d . . . . .
H14 H 0.9840 0.3845 0.6380 0.049 Uiso 1 1 calc R . . . .
C15 C 1.0315(3) 0.2619(3) 0.33917(16) 0.0263(5) Uani 1 1 d . . . . .
C16 C 1.1968(3) 0.3380(3) 0.38927(18) 0.0353(6) Uani 1 1 d . . . . .
H16 H 1.2179 0.3717 0.4505 0.042 Uiso 1 1 calc R . . . .
C17 C 1.2892(3) 0.3135(3) 0.26512(19) 0.0382(7) Uani 1 1 d . . . . .
H17 H 1.3760 0.3302 0.2371 0.046 Uiso 1 1 calc R . . . .
C18 C 1.1267(3) 0.2369(3) 0.21433(18) 0.0351(6) Uani 1 1 d . . . . .
H18 H 1.1066 0.2025 0.1533 0.042 Uiso 1 1 calc R . . . .
C19 C 0.7076(3) 0.3586(3) 0.14536(18) 0.0295(6) Uani 1 1 d . . . . .
C20 C 0.7197(3) 0.4764(2) 0.09212(16) 0.0256(5) Uani 1 1 d . . . . .
C21 C 0.7299(4) 0.4571(3) 0.00422(18) 0.0365(7) Uani 1 1 d . . . . .
H21 H 0.7326 0.3715 -0.0221 0.044 Uiso 1 1 calc R . . . .
C22 C 0.7362(4) 0.5643(3) -0.04462(18) 0.0447(8) Uani 1 1 d . . . . .
H22 H 0.7409 0.5499 -0.1041 0.054 Uiso 1 1 calc R . . . .
C23 C 0.7356(3) 0.6930(3) -0.00554(17) 0.0349(6) Uani 1 1 d . . . . .
H23 H 0.7389 0.7645 -0.0390 0.042 Uiso 1 1 calc R . . . .
C24 C 0.7302(3) 0.7160(2) 0.08291(16) 0.0248(5) Uani 1 1 d . . . . .
C25 C 0.7202(3) 0.6070(2) 0.13090(16) 0.0264(5) Uani 1 1 d . . . . .
H25 H 0.7136 0.6210 0.1901 0.032 Uiso 1 1 calc R . . . .
C26 C 0.7351(3) 0.8573(3) 0.12544(17) 0.0274(6) Uani 1 1 d . . . . .
O5 O 0.7010(2) 0.5368(2) 0.37696(14) 0.0506(5) Uani 1 1 d . . . . .
H5A H 0.6999 0.4862 0.3293 0.076 Uiso 1 1 d G . . . .
H5B H 0.6018 0.5069 0.3836 0.076 Uiso 1 1 d G . . . .
O6 O 0.8560(3) 0.8401(2) 0.37249(13) 0.0543(6) Uani 1 1 d . . . . .
H6A H 0.8337 0.8512 0.3188 0.082 Uiso 1 1 d G . . . .
H6B H 0.8009 0.7483 0.3695 0.082 Uiso 1 1 d G . . . .
O7 O 0.8101(3) 0.9536(3) 0.53672(15) 0.0557(6) Uani 1 1 d . . . . .
H7A H 0.9040 1.0185 0.5695 0.084 Uiso 1 1 d G . . . .
H7B H 0.8223 0.9253 0.4860 0.084 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 O3 156.50(7) . 1_545
O1 Co1 O4 96.84(7) . 1_545
O1 Co1 N1 96.13(8) . .
O1 Co1 N3 113.95(7) . .
O1 Co1 N4 95.36(8) . .
O1 Co1 C26 126.65(8) . 1_545
O3 Co1 C26 29.88(7) 1_545 1_545
O4 Co1 O3 59.74(6) 1_545 1_545
O4 Co1 N1 104.24(8) 1_545 .
O4 Co1 N4 98.53(8) 1_545 .
O4 Co1 C26 29.87(7) 1_545 1_545
N1 Co1 O3 88.66(7) . 1_545
N1 Co1 N4 153.00(8) . .
N1 Co1 C26 96.78(8) . 1_545
N3 Co1 O3 89.55(7) . 1_545
N3 Co1 O4 148.95(7) . 1_545
N3 Co1 N1 77.37(8) . .
N3 Co1 N4 75.63(8) . .
N3 Co1 C26 119.37(8) . 1_545
N4 Co1 O3 90.46(7) . 1_545
N4 Co1 C26 95.79(8) . 1_545
C19 O1 Co1 118.94(16) . .
C26 O3 Co1 85.66(14) . 1_565
C26 O4 Co1 95.10(14) . 1_565
C1 N1 Co1 127.97(18) . .
C1 N1 C4 117.5(2) . .
C4 N1 Co1 114.52(15) . .
C2 N2 C3 116.0(2) . .
C5 N3 Co1 118.60(16) . .
C9 N3 Co1 120.67(15) . .
C9 N3 C5 120.6(2) . .
C15 N4 Co1 115.40(16) . .
C18 N4 Co1 127.28(18) . .
C18 N4 C15 117.3(2) . .
C17 N5 C16 115.9(2) . .
C12 N6 C13 115.1(2) . .
N1 C1 H1 119.7 . .
N1 C1 C2 120.6(3) . .
C2 C1 H1 119.7 . .
N2 C2 C1 123.2(3) . .
N2 C2 H2 118.4 . .
C1 C2 H2 118.4 . .
N2 C3 H3 118.9 . .
N2 C3 C4 122.2(3) . .
C4 C3 H3 118.9 . .
N1 C4 C3 120.5(2) . .
N1 C4 C5 115.5(2) . .
C3 C4 C5 124.1(2) . .
N3 C5 C4 114.0(2) . .
N3 C5 C6 121.1(2) . .
C6 C5 C4 124.9(2) . .
C5 C6 H6 120.1 . .
C5 C6 C7 119.8(2) . .
C7 C6 H6 120.1 . .
C6 C7 C8 118.0(2) . .
C6 C7 C10 121.1(2) . .
C8 C7 C10 120.9(2) . .
C7 C8 H8 120.4 . .
C9 C8 C7 119.1(2) . .
C9 C8 H8 120.4 . .
N3 C9 C8 121.4(2) . .
N3 C9 C15 113.4(2) . .
C8 C9 C15 125.2(2) . .
C11 C10 C7 121.7(2) . .
C14 C10 C7 122.3(2) . .
C14 C10 C11 116.0(2) . .
C10 C11 H11 120.1 . .
C12 C11 C10 119.7(2) . .
C12 C11 H11 120.1 . .
N6 C12 C11 124.7(3) . .
N6 C12 H12 117.7 . .
C11 C12 H12 117.7 . .
N6 C13 H13 117.5 . .
N6 C13 C14 125.1(3) . .
C14 C13 H13 117.5 . .
C10 C14 H14 120.3 . .
C13 C14 C10 119.4(3) . .
C13 C14 H14 120.3 . .
N4 C15 C9 114.8(2) . .
N4 C15 C16 120.1(2) . .
C16 C15 C9 125.0(2) . .
N5 C16 C15 122.6(2) . .
N5 C16 H16 118.7 . .
C15 C16 H16 118.7 . .
N5 C17 H17 118.7 . .
N5 C17 C18 122.6(2) . .
C18 C17 H17 118.7 . .
N4 C18 C17 121.5(2) . .
N4 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
O1 C19 C20 116.9(2) . .
O2 C19 O1 123.5(2) . .
O2 C19 C20 119.6(2) . .
C21 C20 C19 120.9(2) . .
C21 C20 C25 118.9(2) . .
C25 C20 C19 120.2(2) . .
C20 C21 H21 119.9 . .
C22 C21 C20 120.3(2) . .
C22 C21 H21 119.9 . .
C21 C22 H22 119.9 . .
C21 C22 C23 120.2(2) . .
C23 C22 H22 119.9 . .
C22 C23 H23 119.8 . .
C22 C23 C24 120.4(2) . .
C24 C23 H23 119.8 . .
C23 C24 C26 120.0(2) . .
C25 C24 C23 119.2(2) . .
C25 C24 C26 120.8(2) . .
C20 C25 H25 119.5 . .
C24 C25 C20 121.0(2) . .
C24 C25 H25 119.5 . .
O3 C26 Co1 64.45(12) . 1_565
O3 C26 O4 119.5(2) . .
O3 C26 C24 120.7(2) . .
O4 C26 Co1 55.03(12) . 1_565
O4 C26 C24 119.8(2) . .
C24 C26 Co1 174.37(18) . 1_565
H5A O5 H5B 109.5 . .
H6A O6 H6B 104.5 . .
H7A O7 H7B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.0039(17) .
Co1 O3 2.2755(16) 1_545
Co1 O4 2.0690(17) 1_545
Co1 N1 2.130(2) .
Co1 N3 2.0482(19) .
Co1 N4 2.163(2) .
Co1 C26 2.515(2) 1_545
O1 C19 1.269(3) .
O2 C19 1.237(3) .
O3 Co1 2.2754(16) 1_565
O3 C26 1.257(3) .
O4 Co1 2.0690(17) 1_565
O4 C26 1.257(3) .
N1 C1 1.331(3) .
N1 C4 1.348(3) .
N2 C2 1.324(4) .
N2 C3 1.337(3) .
N3 C5 1.337(3) .
N3 C9 1.336(3) .
N4 C15 1.347(3) .
N4 C18 1.335(3) .
N5 C16 1.340(3) .
N5 C17 1.332(3) .
N6 C12 1.323(3) .
N6 C13 1.326(3) .
C1 H1 0.9300 .
C1 C2 1.377(4) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C3 C4 1.382(3) .
C4 C5 1.489(3) .
C5 C6 1.382(3) .
C6 H6 0.9300 .
C6 C7 1.392(3) .
C7 C8 1.401(3) .
C7 C10 1.490(3) .
C8 H8 0.9300 .
C8 C9 1.384(3) .
C9 C15 1.488(3) .
C10 C11 1.388(3) .
C10 C14 1.384(3) .
C11 H11 0.9300 .
C11 C12 1.376(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C13 C14 1.377(4) .
C14 H14 0.9300 .
C15 C16 1.386(3) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C17 C18 1.371(4) .
C18 H18 0.9300 .
C19 C20 1.503(3) .
C20 C21 1.382(3) .
C20 C25 1.392(3) .
C21 H21 0.9300 .
C21 C22 1.379(4) .
C22 H22 0.9300 .
C22 C23 1.380(4) .
C23 H23 0.9300 .
C23 C24 1.380(3) .
C24 C25 1.380(3) .
C24 C26 1.490(3) .
C25 H25 0.9300 .
C26 Co1 2.515(2) 1_565
O5 H5A 0.8500 .
O5 H5B 0.8500 .
O6 H6A 0.8502 .
O6 H6B 0.8499 .
O7 H7A 0.8500 .
O7 H7B 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
O5 H5A O2 0.85 1.90 2.742(3) 174.3 .
O6 H6A O3 0.85 1.94 2.768(3) 163.7 .
O6 H6B O5 0.85 1.99 2.830(3) 171.4 .
O7 H7A O6 0.85 2.00 2.843(3) 168.6 2_776
O7 H7B O6 0.85 2.01 2.852(3) 173.4 .
