#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203281.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_7203281
loop_
_publ_author_name
'Xia, Chang-Kun'
'Lu, Can-Zhong'
'Yuan, Da-Qiang'
'Zhang, Quan-Zheng'
'Wu, Xiao-Yuan'
'Xiang, Sheng-Chang'
'Zhang, Jian-Jun'
'Wu, Ding-Ming'
_publ_section_title
;
 Syntheses, crystal structures, and properties of complexes constructed
 with polybenzoate and 2,2′-bibenzimidazole
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              281
_journal_paper_doi               10.1039/b600741d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C36 H26 Co N8 O5'
_chemical_formula_weight         709.58
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 116.1960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4816(5)
_cell_length_b                   22.1896(8)
_cell_length_c                   12.2588(4)
_cell_measurement_reflns_used    5765
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.68
_cell_volume                     3290.6(2)
_computing_cell_refinement       ' Simens SMART '
_computing_data_collection       ' Simens SMART '
_computing_data_reduction        ' Simens SMART '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Simemens SMART CCD'
_diffrn_measurement_method       'ω scan '
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11624
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8008
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         5765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0618
_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)+(0.0283P)²+4.6297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                4181
_reflns_number_total             5765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600741d.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      p2(1)/c
_cod_database_code               7203281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.34309(4) 0.91720(3) 0.56664(5) 0.03768(18) Uani 1 1 d . . .
C1 C 0.4691(4) 1.0448(2) 0.7020(4) 0.0459(11) Uani 1 1 d . . .
C2 C 0.5219(4) 1.0342(3) 0.8268(5) 0.0607(14) Uani 1 1 d . . .
H2 H 0.517(4) 0.994(2) 0.852(4) 0.057(15) Uiso 1 1 d . . .
C3 C 0.5751(5) 1.0823(3) 0.9007(6) 0.0725(17) Uani 1 1 d . . .
H3 H 0.618(4) 1.073(2) 0.986(5) 0.073(17) Uiso 1 1 d . . .
C4 C 0.5748(6) 1.1390(4) 0.8532(7) 0.089(2) Uani 1 1 d . . .
H4 H 0.617(5) 1.170(3) 0.907(6) 0.11(2) Uiso 1 1 d . . .
C5 C 0.5229(7) 1.1504(3) 0.7314(7) 0.084(2) Uani 1 1 d . . .
H5 H 0.513(5) 1.187(3) 0.695(5) 0.08(2) Uiso 1 1 d . . .
C6 C 0.4705(4) 1.1020(2) 0.6560(5) 0.0545(13) Uani 1 1 d . . .
C7 C 0.2381(4) 0.9388(2) 0.2631(4) 0.0435(11) Uani 1 1 d . . .
C8 C 0.1932(5) 0.8845(3) 0.2042(5) 0.0588(14) Uani 1 1 d . . .
H8 H 0.207(3) 0.8498(19) 0.248(4) 0.035(12) Uiso 1 1 d . . .
C9 C 0.1297(5) 0.8863(3) 0.0810(5) 0.0733(17) Uani 1 1 d . . .
H9 H 0.095(4) 0.850(2) 0.033(5) 0.074(17) Uiso 1 1 d . . .
C10 C 0.1117(6) 0.9397(3) 0.0154(5) 0.083(2) Uani 1 1 d . . .
H10 H 0.067(4) 0.939(2) -0.070(5) 0.078(17) Uiso 1 1 d . . .
C11 C 0.1548(5) 0.9935(3) 0.0705(5) 0.0737(18) Uani 1 1 d . . .
H11 H 0.138(5) 1.030(3) 0.028(5) 0.084(19) Uiso 1 1 d . . .
C12 C 0.2185(4) 0.9919(2) 0.1967(4) 0.0509(12) Uani 1 1 d . . .
C13 C 0.3815(4) 1.0389(2) 0.5068(4) 0.0425(11) Uani 1 1 d . . .
C14 C 0.3196(3) 1.0103(2) 0.3900(4) 0.0426(11) Uani 1 1 d . . .
C15 C 0.2552(4) 0.7835(2) 0.4396(4) 0.0420(10) Uani 1 1 d . . .
C16 C 0.3397(4) 0.7582(2) 0.4197(5) 0.0513(13) Uani 1 1 d . . .
H16 H 0.406(4) 0.777(2) 0.450(4) 0.059(15) Uiso 1 1 d . . .
C17 C 0.3173(5) 0.7051(3) 0.3553(5) 0.0609(14) Uani 1 1 d . . .
H17 H 0.372(4) 0.686(2) 0.341(4) 0.051(13) Uiso 1 1 d . . .
C18 C 0.2153(5) 0.6767(3) 0.3143(5) 0.0623(14) Uani 1 1 d . . .
H18 H 0.198(4) 0.636(2) 0.270(5) 0.080(17) Uiso 1 1 d . . .
C19 C 0.1299(5) 0.7009(2) 0.3327(4) 0.0576(13) Uani 1 1 d . . .
H19 H 0.054(4) 0.684(2) 0.300(5) 0.077(17) Uiso 1 1 d . . .
C20 C 0.1520(4) 0.7551(2) 0.3960(4) 0.0458(11) Uani 1 1 d . . .
C21 C 0.1508(3) 0.97539(18) 0.6384(4) 0.0352(9) Uani 1 1 d . . .
C22 C 0.1901(4) 1.0294(2) 0.6991(5) 0.0521(12) Uani 1 1 d . . .
H22 H 0.251(3) 1.0458(18) 0.704(4) 0.038(12) Uiso 1 1 d . . .
C23 C 0.1270(4) 1.0588(3) 0.7452(5) 0.0589(14) Uani 1 1 d . . .
H23 H 0.149(4) 1.097(2) 0.784(4) 0.064(15) Uiso 1 1 d . . .
C24 C 0.0257(4) 1.0353(2) 0.7308(5) 0.0554(13) Uani 1 1 d . . .
H24 H -0.017(4) 1.058(2) 0.765(4) 0.061(14) Uiso 1 1 d . . .
C25 C -0.0153(4) 0.9823(2) 0.6703(4) 0.0479(12) Uani 1 1 d . . .
H25 H -0.082(3) 0.9658(18) 0.662(4) 0.039(12) Uiso 1 1 d . . .
C26 C 0.0488(3) 0.95249(19) 0.6244(4) 0.0378(10) Uani 1 1 d . . .
C27 C 0.1504(3) 0.83980(19) 0.4871(4) 0.0380(10) Uani 1 1 d . . .
C28 C 0.1232(3) 0.89140(19) 0.5416(4) 0.0368(10) Uani 1 1 d . . .
C29 C 0.5131(4) 0.8636(2) 0.7359(4) 0.0488(12) Uani 1 1 d . . .
C30 C 0.5993(3) 0.8353(2) 0.8505(4) 0.0408(10) Uani 1 1 d . . .
C31 C 0.5979(4) 0.8483(2) 0.9608(4) 0.0513(12) Uani 1 1 d . . .
H31 H 0.550(3) 0.8763(18) 0.962(4) 0.038(11) Uiso 1 1 d . . .
C32 C 0.6736(4) 0.8224(3) 1.0664(5) 0.0584(14) Uani 1 1 d . . .
H32 H 0.678(4) 0.833(2) 1.141(4) 0.058(14) Uiso 1 1 d . . .
C33 C 0.7513(4) 0.7829(2) 1.0644(4) 0.0513(12) Uani 1 1 d . . .
H33 H 0.806(4) 0.7658(19) 1.139(4) 0.051(13) Uiso 1 1 d . . .
C34 C 0.7550(3) 0.7693(2) 0.9554(4) 0.0425(11) Uani 1 1 d . . .
C35 C 0.6781(4) 0.7961(2) 0.8483(4) 0.0438(11) Uani 1 1 d . . .
H35 H 0.682(3) 0.7858(19) 0.777(4) 0.050(13) Uiso 1 1 d . . .
C36 C 0.8425(4) 0.7274(2) 0.9542(4) 0.0506(12) Uani 1 1 d . . .
N1 N 0.4115(3) 1.00583(16) 0.6060(3) 0.0429(9) Uani 1 1 d . . .
N2 N 0.3029(3) 0.95148(16) 0.3866(3) 0.0407(9) Uani 1 1 d . . .
N3 N 0.2520(3) 0.83728(16) 0.4969(3) 0.0398(8) Uani 1 1 d . . .
N4 N 0.1960(3) 0.93589(15) 0.5845(3) 0.0359(8) Uani 1 1 d . . .
N5 N 0.0872(3) 0.79269(17) 0.4294(3) 0.0440(9) Uani 1 1 d . . .
H5A H 0.018(4) 0.787(2) 0.410(4) 0.062(16) Uiso 1 1 d . . .
N6 N 0.0330(3) 0.89916(18) 0.5609(3) 0.0414(9) Uani 1 1 d . . .
H6A H -0.022(4) 0.873(2) 0.540(5) 0.071(17) Uiso 1 1 d . . .
N7 N 0.2725(4) 1.0371(2) 0.2797(4) 0.0535(11) Uani 1 1 d . . .
H7A H 0.254(4) 1.073(3) 0.271(5) 0.075(19) Uiso 1 1 d . . .
N8 N 0.4128(4) 1.0968(2) 0.5311(5) 0.0569(12) Uani 1 1 d . . .
H8A H 0.414(5) 1.119(3) 0.480(5) 0.09(2) Uiso 1 1 d . . .
O1 O 0.4344(3) 0.89112(15) 0.7435(3) 0.0594(9) Uani 1 1 d . . .
O1W O 0.8358(4) 0.64873(19) 1.2320(5) 0.0780(13) Uani 1 1 d . . .
H1C H 0.839(6) 0.660(3) 1.164(7) 0.12(3) Uiso 1 1 d . . .
H1B H 0.852(7) 0.676(4) 1.280(8) 0.15(4) Uiso 1 1 d . . .
O2 O 0.5205(3) 0.85941(17) 0.6381(3) 0.0656(10) Uani 1 1 d . . .
O3 O 0.8772(3) 0.73810(17) 0.8754(3) 0.0650(10) Uani 1 1 d . . .
O4 O 0.8780(3) 0.68615(16) 1.0323(3) 0.0612(9) Uani 1 1 d . . .
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'
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
_geom_angle_publ_flag
O1 Co1 N3 99.31(14) . . ?
O1 Co1 N4 95.64(13) . . ?
N3 Co1 N4 78.67(13) . . ?
O1 Co1 N1 91.33(14) . . ?
N3 Co1 N1 168.90(14) . . ?
N4 Co1 N1 97.24(13) . . ?
O1 Co1 N2 160.28(13) . . ?
N3 Co1 N2 92.47(14) . . ?
N4 Co1 N2 102.18(13) . . ?
N1 Co1 N2 78.21(14) . . ?
N1 C1 C6 109.0(4) . . ?
N1 C1 C2 130.4(5) . . ?
C6 C1 C2 120.6(5) . . ?
C3 C2 C1 117.1(6) . . ?
C3 C2 H2 126(3) . . ?
C1 C2 H2 116(3) . . ?
C2 C3 C4 121.5(6) . . ?
C2 C3 H3 116(3) . . ?
C4 C3 H3 122(3) . . ?
C5 C4 C3 122.3(7) . . ?
C5 C4 H4 119(4) . . ?
C3 C4 H4 119(4) . . ?
C4 C5 C6 116.6(7) . . ?
C4 C5 H5 127(4) . . ?
C6 C5 H5 116(4) . . ?
N8 C6 C1 105.8(4) . . ?
N8 C6 C5 132.3(6) . . ?
C1 C6 C5 121.9(6) . . ?
C12 C7 C8 120.1(4) . . ?
C12 C7 N2 109.2(4) . . ?
C8 C7 N2 130.7(4) . . ?
C9 C8 C7 117.5(6) . . ?
C9 C8 H8 123(3) . . ?
C7 C8 H8 119(3) . . ?
C8 C9 C10 121.9(6) . . ?
C8 C9 H9 122(3) . . ?
C10 C9 H9 116(3) . . ?
C11 C10 C9 121.9(6) . . ?
C11 C10 H10 119(3) . . ?
C9 C10 H10 119(3) . . ?
C10 C11 C12 116.3(6) . . ?
C10 C11 H11 122(4) . . ?
C12 C11 H11 121(4) . . ?
N7 C12 C7 106.4(4) . . ?
N7 C12 C11 131.3(5) . . ?
C7 C12 C11 122.3(5) . . ?
N1 C13 N8 112.8(4) . . ?
N1 C13 C14 118.4(4) . . ?
N8 C13 C14 128.8(4) . . ?
N2 C14 N7 113.8(4) . . ?
N2 C14 C13 118.7(4) . . ?
N7 C14 C13 127.4(4) . . ?
C16 C15 N3 130.3(4) . . ?
C16 C15 C20 120.3(5) . . ?
N3 C15 C20 109.4(4) . . ?
C17 C16 C15 117.4(5) . . ?
C17 C16 H16 124(3) . . ?
C15 C16 H16 119(3) . . ?
C16 C17 C18 121.8(5) . . ?
C16 C17 H17 121(3) . . ?
C18 C17 H17 117(3) . . ?
C19 C18 C17 122.0(5) . . ?
C19 C18 H18 115(3) . . ?
C17 C18 H18 123(3) . . ?
C18 C19 C20 116.1(5) . . ?
C18 C19 H19 125(3) . . ?
C20 C19 H19 119(3) . . ?
C19 C20 N5 132.4(4) . . ?
C19 C20 C15 122.4(5) . . ?
N5 C20 C15 105.3(4) . . ?
C22 C21 N4 131.0(4) . . ?
C22 C21 C26 120.0(4) . . ?
N4 C21 C26 109.0(4) . . ?
C23 C22 C21 118.1(5) . . ?
C23 C22 H22 120(3) . . ?
C21 C22 H22 121(3) . . ?
C22 C23 C24 121.2(5) . . ?
C22 C23 H23 121(3) . . ?
C24 C23 H23 118(3) . . ?
C25 C24 C23 121.8(5) . . ?
C25 C24 H24 120(3) . . ?
C23 C24 H24 119(3) . . ?
C24 C25 C26 116.9(4) . . ?
C24 C25 H25 122(3) . . ?
C26 C25 H25 121(3) . . ?
N6 C26 C25 131.9(4) . . ?
N6 C26 C21 106.1(4) . . ?
C25 C26 C21 122.0(4) . . ?
N3 C27 N5 114.1(4) . . ?
N3 C27 C28 117.0(4) . . ?
N5 C27 C28 129.0(4) . . ?
N4 C28 N6 113.7(4) . . ?
N4 C28 C27 118.5(4) . . ?
N6 C28 C27 127.7(4) . . ?
O2 C29 O1 122.1(4) . . ?
O2 C29 C30 120.5(4) . . ?
O1 C29 C30 117.3(4) . . ?
C35 C30 C31 119.3(4) . . ?
C35 C30 C29 121.7(4) . . ?
C31 C30 C29 119.0(4) . . ?
C32 C31 C30 120.5(4) . . ?
C32 C31 H31 121(3) . . ?
C30 C31 H31 119(3) . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32 122(3) . . ?
C33 C32 H32 118(3) . . ?
C32 C33 C34 120.4(5) . . ?
C32 C33 H33 120(3) . . ?
C34 C33 H33 119(3) . . ?
C33 C34 C35 118.9(4) . . ?
C33 C34 C36 120.3(4) . . ?
C35 C34 C36 120.8(4) . . ?
C30 C35 C34 120.5(4) . . ?
C30 C35 H35 122(3) . . ?
C34 C35 H35 117(3) . . ?
O4 C36 O4 0.0(3) 1 . ?
O4 C36 O3 124.9(4) 1 . ?
O4 C36 O3 124.9(4) . . ?
O4 C36 C34 118.5(4) 1 . ?
O4 C36 C34 118.5(4) . . ?
O3 C36 C34 116.5(4) . . ?
C13 N1 C1 105.3(4) . . ?
C13 N1 Co1 112.2(3) . . ?
C1 N1 Co1 142.1(3) . . ?
C14 N2 C7 104.4(4) . . ?
C14 N2 Co1 110.6(3) . . ?
C7 N2 Co1 141.8(3) . . ?
C27 N3 C15 104.6(3) . . ?
C27 N3 Co1 113.3(3) . . ?
C15 N3 Co1 141.3(3) . . ?
C28 N4 C21 104.7(3) . . ?
C28 N4 Co1 112.0(3) . . ?
C21 N4 Co1 142.7(3) . . ?
C27 N5 C20 106.7(4) . . ?
C27 N5 O3 133.1(3) . 4_475 ?
C20 N5 O3 120.2(3) . 4_475 ?
C27 N5 H5A 128(3) . . ?
C20 N5 H5A 125(3) . . ?
O3 N5 H5A 7(3) 4_475 . ?
C28 N6 C26 106.4(4) . . ?
C28 N6 O4 126.0(3) . 4_475 ?
C26 N6 O4 125.9(3) . 4_475 ?
C28 N6 H6A 125(3) . . ?
C26 N6 H6A 128(3) . . ?
O4 N6 H6A 9(3) 4_475 . ?
C14 N7 C12 106.2(4) . . ?
C14 N7 O1W 115.9(3) . 2_656 ?
C12 N7 O1W 120.1(3) . 2_656 ?
C14 N7 H7A 122(4) . . ?
C12 N7 H7A 125(4) . . ?
O1W N7 H7A 16(4) 2_656 . ?
C13 N8 C6 107.0(4) . . ?
C13 N8 O2 110.0(3) . 3_676 ?
C6 N8 O2 126.1(3) . 3_676 ?
C13 N8 H8A 121(4) . . ?
C6 N8 H8A 129(5) . . ?
O2 N8 H8A 23(4) 3_676 . ?
C29 O1 Co1 101.0(3) . . ?
O4 O1W O3 101.75(16) 1 4_576 ?
O4 O1W H1C 8(5) 1 . ?
O3 O1W H1C 104(5) 4_576 . ?
O4 O1W H1B 108(6) 1 . ?
O3 O1W H1B 9(6) 4_576 . ?
H1C O1W H1B 111(7) . . ?
O4 O4 C36 0(10) 1 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.048(3) . ?
Co1 N3 2.111(3) . ?
Co1 N4 2.129(3) . ?
Co1 N1 2.135(4) . ?
Co1 N2 2.165(3) . ?
C1 N1 1.390(5) . ?
C1 C6 1.391(6) . ?
C1 C2 1.393(7) . ?
C2 C3 1.379(8) . ?
C2 H2 0.95(5) . ?
C3 C4 1.387(9) . ?
C3 H3 0.97(5) . ?
C4 C5 1.364(10) . ?
C4 H4 0.96(7) . ?
C5 C6 1.391(7) . ?
C5 H5 0.90(5) . ?
C6 N8 1.382(7) . ?
C7 C12 1.389(6) . ?
C7 C8 1.398(7) . ?
C7 N2 1.402(5) . ?
C8 C9 1.369(7) . ?
C8 H8 0.91(4) . ?
C9 C10 1.391(9) . ?
C9 H9 0.97(5) . ?
C10 C11 1.368(9) . ?
C10 H10 0.95(5) . ?
C11 C12 1.400(7) . ?
C11 H11 0.93(6) . ?
C12 N7 1.384(6) . ?
C13 N1 1.321(5) . ?
C13 N8 1.345(6) . ?
C13 C14 1.448(6) . ?
C14 N2 1.321(5) . ?
C14 N7 1.352(6) . ?
C15 C16 1.385(6) . ?
C15 N3 1.395(5) . ?
C15 C20 1.400(6) . ?
C16 C17 1.375(7) . ?
C16 H16 0.90(5) . ?
C17 C18 1.390(8) . ?
C17 H17 0.94(4) . ?
C18 C19 1.376(7) . ?
C18 H18 1.03(5) . ?
C19 C20 1.391(6) . ?
C19 H19 1.00(5) . ?
C20 N5 1.394(6) . ?
C21 C22 1.388(6) . ?
C21 N4 1.390(5) . ?
C21 C26 1.404(6) . ?
C22 C23 1.374(7) . ?
C22 H22 0.88(4) . ?
C23 C24 1.398(7) . ?
C23 H23 0.96(5) . ?
C24 C25 1.371(7) . ?
C24 H24 0.98(5) . ?
C25 C26 1.389(6) . ?
C25 H25 0.93(4) . ?
C26 N6 1.380(5) . ?
C27 N3 1.322(5) . ?
C27 N5 1.336(5) . ?
C27 C28 1.452(6) . ?
C28 N4 1.327(5) . ?
C28 N6 1.349(5) . ?
C29 O2 1.249(5) . ?
C29 O1 1.262(5) . ?
C29 C30 1.509(6) . ?
C30 C35 1.384(6) . ?
C30 C31 1.389(6) . ?
C31 C32 1.371(7) . ?
C31 H31 0.90(4) . ?
C32 C33 1.375(7) . ?
C32 H32 0.92(5) . ?
C33 C34 1.392(6) . ?
C33 H33 0.97(4) . ?
C34 C35 1.397(6) . ?
C34 C36 1.506(6) . ?
C35 H35 0.92(4) . ?
C36 O4 1.257(5) 1 ?
C36 O4 1.257(5) . ?
C36 O3 1.268(5) . ?
N5 O3 2.695(5) 4_475 ?
N5 H5A 0.86(5) . ?
N6 O4 2.725(5) 4_475 ?
N6 H6A 0.89(5) . ?
N7 O1W 2.848(6) 2_656 ?
N7 H7A 0.83(5) . ?
N8 O2 2.776(6) 3_676 ?
N8 H8A 0.79(6) . ?
O1W O4 2.870(6) 1 ?
O1W O3 2.973(6) 4_576 ?
O1W H1C 0.89(8) . ?
O1W H1B 0.82(9) . ?
O4 O4 0.000(7) 1 ?
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
N5 H5A O3 0.86(5) 1.85(5) 2.695(5) 170(5) 4_475
N6 H6A O4 0.89(5) 1.85(5) 2.725(5) 167(5) 4_475
N7 H7A O1W 0.83(5) 2.06(6) 2.848(6) 158(5) 2_656
N8 H8A O2 0.79(6) 2.07(6) 2.776(6) 149(6) 3_676
O1W H1B O3 0.82(9) 2.17(9) 2.973(6) 168(8) 4_576
O1W H1C O4 0.89(8) 2.00(8) 2.870(6) 169(7) 1
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
_geom_torsion_publ_flag
N1 C1 C2 C3 178.6(5) . . . . ?
C6 C1 C2 C3 -0.4(7) . . . . ?
C1 C2 C3 C4 1.0(8) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
N1 C1 C6 N8 0.1(5) . . . . ?
C2 C1 C6 N8 179.3(4) . . . . ?
N1 C1 C6 C5 -179.8(5) . . . . ?
C2 C1 C6 C5 -0.6(8) . . . . ?
C4 C5 C6 N8 -178.8(6) . . . . ?
C4 C5 C6 C1 1.1(9) . . . . ?
C12 C7 C8 C9 -0.4(7) . . . . ?
N2 C7 C8 C9 178.1(5) . . . . ?
C7 C8 C9 C10 1.2(9) . . . . ?
C8 C9 C10 C11 -1.1(10) . . . . ?
C9 C10 C11 C12 0.2(10) . . . . ?
C8 C7 C12 N7 179.6(4) . . . . ?
N2 C7 C12 N7 0.7(5) . . . . ?
C8 C7 C12 C11 -0.4(7) . . . . ?
N2 C7 C12 C11 -179.3(4) . . . . ?
C10 C11 C12 N7 -179.5(5) . . . . ?
C10 C11 C12 C7 0.5(8) . . . . ?
N1 C13 C14 N2 -5.1(6) . . . . ?
N8 C13 C14 N2 176.4(4) . . . . ?
N1 C13 C14 N7 173.1(4) . . . . ?
N8 C13 C14 N7 -5.4(7) . . . . ?
N3 C15 C16 C17 -177.3(4) . . . . ?
C20 C15 C16 C17 0.6(7) . . . . ?
C15 C16 C17 C18 -1.7(8) . . . . ?
C16 C17 C18 C19 1.9(9) . . . . ?
C17 C18 C19 C20 -0.7(8) . . . . ?
C18 C19 C20 N5 178.7(5) . . . . ?
C18 C19 C20 C15 -0.4(7) . . . . ?
C16 C15 C20 C19 0.5(7) . . . . ?
N3 C15 C20 C19 178.8(4) . . . . ?
C16 C15 C20 N5 -178.8(4) . . . . ?
N3 C15 C20 N5 -0.6(5) . . . . ?
N4 C21 C22 C23 -179.1(4) . . . . ?
C26 C21 C22 C23 0.7(7) . . . . ?
C21 C22 C23 C24 -0.5(8) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C23 C24 C25 C26 0.5(7) . . . . ?
C24 C25 C26 N6 179.6(5) . . . . ?
C24 C25 C26 C21 -0.3(7) . . . . ?
C22 C21 C26 N6 179.8(4) . . . . ?
N4 C21 C26 N6 -0.4(4) . . . . ?
C22 C21 C26 C25 -0.3(6) . . . . ?
N4 C21 C26 C25 179.5(4) . . . . ?
N3 C27 C28 N4 7.8(6) . . . . ?
N5 C27 C28 N4 -173.8(4) . . . . ?
N3 C27 C28 N6 -168.2(4) . . . . ?
N5 C27 C28 N6 10.1(7) . . . . ?
O2 C29 C30 C35 -10.7(7) . . . . ?
O1 C29 C30 C35 169.2(4) . . . . ?
O2 C29 C30 C31 170.5(4) . . . . ?
O1 C29 C30 C31 -9.6(6) . . . . ?
C35 C30 C31 C32 -0.2(7) . . . . ?
C29 C30 C31 C32 178.6(5) . . . . ?
C30 C31 C32 C33 -0.5(8) . . . . ?
C31 C32 C33 C34 0.7(8) . . . . ?
C32 C33 C34 C35 -0.3(7) . . . . ?
C32 C33 C34 C36 178.1(5) . . . . ?
C31 C30 C35 C34 0.6(7) . . . . ?
C29 C30 C35 C34 -178.2(4) . . . . ?
C33 C34 C35 C30 -0.4(7) . . . . ?
C36 C34 C35 C30 -178.8(4) . . . . ?
C33 C34 C36 O4 31.0(7) . . . 1 ?
C35 C34 C36 O4 -150.6(5) . . . 1 ?
C33 C34 C36 O4 31.0(7) . . . . ?
C35 C34 C36 O4 -150.6(5) . . . . ?
C33 C34 C36 O3 -146.8(5) . . . . ?
C35 C34 C36 O3 31.6(7) . . . . ?
N8 C13 N1 C1 -1.7(5) . . . . ?
C14 C13 N1 C1 179.6(4) . . . . ?
N8 C13 N1 Co1 172.5(3) . . . . ?
C14 C13 N1 Co1 -6.2(5) . . . . ?
C6 C1 N1 C13 0.9(5) . . . . ?
C2 C1 N1 C13 -178.2(5) . . . . ?
C6 C1 N1 Co1 -170.2(4) . . . . ?
C2 C1 N1 Co1 10.7(8) . . . . ?
O1 Co1 N1 C13 173.0(3) . . . . ?
N3 Co1 N1 C13 -23.5(8) . . . . ?
N4 Co1 N1 C13 -91.2(3) . . . . ?
N2 Co1 N1 C13 9.8(3) . . . . ?
O1 Co1 N1 C1 -16.2(5) . . . . ?
N3 Co1 N1 C1 147.2(6) . . . . ?
N4 Co1 N1 C1 79.6(5) . . . . ?
N2 Co1 N1 C1 -179.4(5) . . . . ?
N7 C14 N2 C7 -0.6(5) . . . . ?
C13 C14 N2 C7 177.8(4) . . . . ?
N7 C14 N2 Co1 -165.2(3) . . . . ?
C13 C14 N2 Co1 13.3(5) . . . . ?
C12 C7 N2 C14 -0.1(5) . . . . ?
C8 C7 N2 C14 -178.8(5) . . . . ?
C12 C7 N2 Co1 156.1(4) . . . . ?
C8 C7 N2 Co1 -22.6(8) . . . . ?
O1 Co1 N2 C14 -71.5(5) . . . . ?
N3 Co1 N2 C14 161.6(3) . . . . ?
N4 Co1 N2 C14 82.7(3) . . . . ?
N1 Co1 N2 C14 -12.3(3) . . . . ?
O1 Co1 N2 C7 133.2(5) . . . . ?
N3 Co1 N2 C7 6.3(4) . . . . ?
N4 Co1 N2 C7 -72.6(4) . . . . ?
N1 Co1 N2 C7 -167.6(5) . . . . ?
N5 C27 N3 C15 0.3(5) . . . . ?
C28 C27 N3 C15 178.9(4) . . . . ?
N5 C27 N3 Co1 172.2(3) . . . . ?
C28 C27 N3 Co1 -9.2(5) . . . . ?
C16 C15 N3 C27 178.2(5) . . . . ?
C20 C15 N3 C27 0.2(5) . . . . ?
C16 C15 N3 Co1 10.2(8) . . . . ?
C20 C15 N3 Co1 -167.9(3) . . . . ?
O1 Co1 N3 C27 100.1(3) . . . . ?
N4 Co1 N3 C27 6.2(3) . . . . ?
N1 Co1 N3 C27 -63.2(8) . . . . ?
N2 Co1 N3 C27 -95.8(3) . . . . ?
O1 Co1 N3 C15 -92.5(5) . . . . ?
N4 Co1 N3 C15 173.6(5) . . . . ?
N1 Co1 N3 C15 104.2(8) . . . . ?
N2 Co1 N3 C15 71.6(5) . . . . ?
N6 C28 N4 C21 1.2(4) . . . . ?
C27 C28 N4 C21 -175.4(3) . . . . ?
N6 C28 N4 Co1 174.5(3) . . . . ?
C27 C28 N4 Co1 -2.1(4) . . . . ?
C22 C21 N4 C28 179.3(5) . . . . ?
C26 C21 N4 C28 -0.5(4) . . . . ?
C22 C21 N4 Co1 9.6(8) . . . . ?
C26 C21 N4 Co1 -170.1(3) . . . . ?
O1 Co1 N4 C28 -100.4(3) . . . . ?
N3 Co1 N4 C28 -2.0(3) . . . . ?
N1 Co1 N4 C28 167.5(3) . . . . ?
N2 Co1 N4 C28 88.1(3) . . . . ?
O1 Co1 N4 C21 68.8(4) . . . . ?
N3 Co1 N4 C21 167.2(4) . . . . ?
N1 Co1 N4 C21 -23.3(4) . . . . ?
N2 Co1 N4 C21 -102.7(4) . . . . ?
N3 C27 N5 C20 -0.6(5) . . . . ?
C28 C27 N5 C20 -179.0(4) . . . . ?
N3 C27 N5 O3 178.7(3) . . . 4_475 ?
C28 C27 N5 O3 0.3(7) . . . 4_475 ?
C19 C20 N5 C27 -178.6(5) . . . . ?
C15 C20 N5 C27 0.7(5) . . . . ?
C19 C20 N5 O3 2.0(7) . . . 4_475 ?
C15 C20 N5 O3 -178.8(3) . . . 4_475 ?
N4 C28 N6 C26 -1.5(5) . . . . ?
C27 C28 N6 C26 174.7(4) . . . . ?
N4 C28 N6 O4 -167.5(3) . . . 4_475 ?
C27 C28 N6 O4 8.8(6) . . . 4_475 ?
C25 C26 N6 C28 -178.8(5) . . . . ?
C21 C26 N6 C28 1.1(4) . . . . ?
C25 C26 N6 O4 -12.8(7) . . . 4_475 ?
C21 C26 N6 O4 167.1(3) . . . 4_475 ?
N2 C14 N7 C12 1.1(5) . . . . ?
C13 C14 N7 C12 -177.2(4) . . . . ?
N2 C14 N7 O1W 137.3(3) . . . 2_656 ?
C13 C14 N7 O1W -41.0(6) . . . 2_656 ?
C7 C12 N7 C14 -1.1(5) . . . . ?
C11 C12 N7 C14 178.9(5) . . . . ?
C7 C12 N7 O1W -135.0(3) . . . 2_656 ?
C11 C12 N7 O1W 45.0(7) . . . 2_656 ?
N1 C13 N8 C6 1.7(5) . . . . ?
C14 C13 N8 C6 -179.7(4) . . . . ?
N1 C13 N8 O2 141.8(3) . . . 3_676 ?
C14 C13 N8 O2 -39.6(6) . . . 3_676 ?
C1 C6 N8 C13 -1.0(5) . . . . ?
C5 C6 N8 C13 178.8(6) . . . . ?
C1 C6 N8 O2 -132.8(4) . . . 3_676 ?
C5 C6 N8 O2 47.1(8) . . . 3_676 ?
O2 C29 O1 Co1 1.5(5) . . . . ?
C30 C29 O1 Co1 -178.4(3) . . . . ?
N3 Co1 O1 C29 83.5(3) . . . . ?
N4 Co1 O1 C29 162.9(3) . . . . ?
N1 Co1 O1 C29 -99.7(3) . . . . ?
N2 Co1 O1 C29 -42.4(6) . . . . ?
O3 C36 O4 O4 0.0(9) . . . 1 ?
C34 C36 O4 O4 0.0(7) . . . 1 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139195074
