#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301863 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/32/7203283.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_7203283
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            'C66 H42 Co2 N16 O8'
_chemical_formula_weight         1305.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.568(6)
_cell_angle_beta                 97.853(2)
_cell_angle_gamma                108.063(6)
_cell_formula_units_Z            1
_cell_length_a                   11.3758(18)
_cell_length_b                   11.982(2)
_cell_length_c                   12.6203(19)
_cell_measurement_reflns_used    3103
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0494
_cell_volume                     1539.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12042
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8035
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.3800
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0559
_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)+(0.0527P)²+0.6248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                5151
_reflns_number_total             6982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600741d.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1539.2(5)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7203283
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.76239(4) 0.75475(3) 0.71302(3) 0.02986(13) Uani 1 1 d . . .
C1 C 0.4723(3) 0.7417(3) 0.7397(2) 0.0326(6) Uani 1 1 d . . .
C2 C 0.4780(4) 0.8609(3) 0.7923(3) 0.0499(8) Uani 1 1 d . . .
H2A H 0.5536 0.9285 0.8123 0.060 Uiso 1 1 calc R . .
C3 C 0.3661(4) 0.8745(4) 0.8136(3) 0.0626(10) Uani 1 1 d . . .
H3A H 0.3668 0.9529 0.8487 0.075 Uiso 1 1 calc R . .
C4 C 0.2517(4) 0.7730(4) 0.7836(3) 0.0564(10) Uani 1 1 d . . .
H4A H 0.1785 0.7859 0.7989 0.068 Uiso 1 1 calc R . .
C5 C 0.2453(3) 0.6558(3) 0.7325(3) 0.0443(8) Uani 1 1 d . . .
H5A H 0.1696 0.5885 0.7130 0.053 Uiso 1 1 calc R . .
C6 C 0.3570(3) 0.6417(3) 0.7109(2) 0.0321(6) Uani 1 1 d . . .
C7 C 0.7462(3) 0.4646(3) 0.5902(2) 0.0324(6) Uani 1 1 d . . .
C8 C 0.8691(3) 0.4677(3) 0.5836(3) 0.0415(8) Uani 1 1 d . . .
H8A H 0.9381 0.5420 0.6077 0.050 Uiso 1 1 calc R . .
C9 C 0.8837(4) 0.3569(4) 0.5400(3) 0.0514(9) Uani 1 1 d . . .
H9A H 0.9645 0.3565 0.5352 0.062 Uiso 1 1 calc R . .
C10 C 0.7809(4) 0.2447(3) 0.5028(3) 0.0522(9) Uani 1 1 d . . .
H10A H 0.7949 0.1718 0.4732 0.063 Uiso 1 1 calc R . .
C11 C 0.6592(3) 0.2393(3) 0.5087(3) 0.0445(8) Uani 1 1 d . . .
H11A H 0.5907 0.1647 0.4843 0.053 Uiso 1 1 calc R . .
C12 C 0.6440(3) 0.3509(3) 0.5530(2) 0.0328(6) Uani 1 1 d . . .
C13 C 0.5068(3) 0.5779(3) 0.6602(2) 0.0282(6) Uani 1 1 d . . .
C14 C 0.5783(3) 0.5031(2) 0.6182(2) 0.0276(6) Uani 1 1 d . . .
C15 C 0.7460(3) 0.6260(3) 0.9225(2) 0.0426(8) Uani 1 1 d . . .
C16 C 0.7076(4) 0.4988(3) 0.8751(3) 0.0587(10) Uani 1 1 d . . .
H16A H 0.7050 0.4636 0.7998 0.070 Uiso 1 1 calc R . .
C17 C 0.6736(5) 0.4267(4) 0.9426(3) 0.0801(15) Uani 1 1 d . . .
H17A H 0.6455 0.3412 0.9120 0.096 Uiso 1 1 calc R . .
C18 C 0.6803(6) 0.4787(4) 1.0565(4) 0.0915(17) Uani 1 1 d . . .
H18A H 0.6568 0.4268 1.0999 0.110 Uiso 1 1 calc R . .
C19 C 0.7208(5) 0.6048(4) 1.1067(3) 0.0774(14) Uani 1 1 d . . .
H19A H 0.7260 0.6395 1.1827 0.093 Uiso 1 1 calc R . .
C20 C 0.7535(4) 0.6772(3) 1.0368(3) 0.0482(9) Uani 1 1 d . . .
C21 C 0.8498(3) 1.0649(3) 0.8377(2) 0.0334(6) Uani 1 1 d . . .
C22 C 0.8507(4) 1.1208(3) 0.7537(3) 0.0520(9) Uani 1 1 d . . .
H22A H 0.8252 1.0745 0.6779 0.062 Uiso 1 1 calc R . .
C23 C 0.8911(5) 1.2476(4) 0.7877(3) 0.0706(13) Uani 1 1 d . . .
H23A H 0.8937 1.2877 0.7334 0.085 Uiso 1 1 calc R . .
C24 C 0.9279(5) 1.3174(3) 0.9005(3) 0.0680(12) Uani 1 1 d . . .
H24A H 0.9542 1.4030 0.9195 0.082 Uiso 1 1 calc R . .
C25 C 0.9266(4) 1.2639(3) 0.9853(3) 0.0522(9) Uani 1 1 d . . .
H25A H 0.9515 1.3108 1.0609 0.063 Uiso 1 1 calc R . .
C26 C 0.8862(3) 1.1366(3) 0.9514(2) 0.0362(7) Uani 1 1 d . . .
C27 C 0.8339(3) 0.9401(3) 0.9362(2) 0.0310(6) Uani 1 1 d . . .
C28 C 0.8065(3) 0.8235(3) 0.9585(2) 0.0342(7) Uani 1 1 d . . .
C29 C 1.0172(3) 0.9025(3) 0.6901(2) 0.0279(6) Uani 1 1 d . . .
C30 C 0.7887(3) 0.7804(3) 0.4841(2) 0.0381(7) Uani 1 1 d . . .
C31 C 1.0053(3) 0.9512(2) 0.5906(2) 0.0272(6) Uani 1 1 d . . .
C32 C 0.9017(3) 0.8943(2) 0.4980(2) 0.0276(6) Uani 1 1 d . . .
C33 C 0.8981(3) 0.9439(3) 0.4089(2) 0.0292(6) Uani 1 1 d . . .
H33A H 0.8287 0.9053 0.3474 0.035 Uiso 1 1 calc R . .
N1 N 0.5650(2) 0.6989(2) 0.70598(19) 0.0297(5) Uani 1 1 d . . .
N2 N 0.7025(2) 0.5590(2) 0.62994(18) 0.0283(5) Uani 1 1 d . . .
N3 N 0.5382(2) 0.3791(2) 0.57250(19) 0.0325(5) Uani 1 1 d . . .
H3B H 0.4616 0.3276 0.5583 0.039 Uiso 1 1 calc R . .
N4 N 0.3824(2) 0.5386(2) 0.66097(19) 0.0314(5) Uani 1 1 d . . .
H4B H 0.3294 0.4637 0.6352 0.038 Uiso 1 1 calc R . .
N5 N 0.7807(2) 0.7215(2) 0.87545(18) 0.0348(6) Uani 1 1 d . . .
N6 N 0.8173(2) 0.9406(2) 0.83004(18) 0.0317(5) Uani 1 1 d . . .
N7 N 0.8741(2) 1.0534(2) 1.01169(19) 0.0351(6) Uani 1 1 d . . .
H7A H 0.8895 1.0709 1.0838 0.042 Uiso 1 1 calc R . .
N8 N 0.7930(3) 0.8031(2) 1.0576(2) 0.0450(7) Uani 1 1 d . . .
H8B H 0.8065 0.8581 1.1212 0.054 Uiso 1 1 calc R . .
O1 O 0.94205(18) 0.79625(18) 0.68138(16) 0.0326(5) Uani 1 1 d . . .
O2 O 1.10428(19) 0.97040(19) 0.77589(15) 0.0369(5) Uani 1 1 d . . .
O3 O 0.71557(18) 0.7838(2) 0.55011(17) 0.0407(5) Uani 1 1 d . . .
O4 O 0.7730(3) 0.6900(2) 0.4015(2) 0.0759(10) 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 N1 167.26(8) . . ?
O1 Co1 N2 95.13(8) . . ?
N1 Co1 N2 79.13(9) . . ?
O1 Co1 N5 105.80(9) . . ?
N1 Co1 N5 85.66(9) . . ?
N2 Co1 N5 89.57(9) . . ?
O1 Co1 N6 90.66(8) . . ?
N1 Co1 N6 97.28(9) . . ?
N2 Co1 N6 167.35(8) . . ?
N5 Co1 N6 78.02(9) . . ?
O1 Co1 O3 82.34(7) . . ?
N1 Co1 O3 86.27(8) . . ?
N2 Co1 O3 90.01(8) . . ?
N5 Co1 O3 171.85(9) . . ?
N6 Co1 O3 101.92(9) . . ?
N1 C1 C2 130.9(3) . . ?
N1 C1 C6 109.0(2) . . ?
C2 C1 C6 120.1(3) . . ?
C3 C2 C1 117.1(3) . . ?
C3 C2 H2A 121.5 . . ?
C1 C2 H2A 121.5 . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 C5 C6 116.9(3) . . ?
C4 C5 H5A 121.6 . . ?
C6 C5 H5A 121.6 . . ?
N4 C6 C5 131.3(3) . . ?
N4 C6 C1 106.1(2) . . ?
C5 C6 C1 122.6(3) . . ?
N2 C7 C8 130.6(3) . . ?
N2 C7 C12 109.4(2) . . ?
C8 C7 C12 119.9(3) . . ?
C9 C8 C7 117.4(3) . . ?
C9 C8 H8A 121.3 . . ?
C7 C8 H8A 121.3 . . ?
C8 C9 C10 122.0(3) . . ?
C8 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C10 C11 C12 116.6(3) . . ?
C10 C11 H11A 121.7 . . ?
C12 C11 H11A 121.7 . . ?
N3 C12 C11 131.9(3) . . ?
N3 C12 C7 105.6(3) . . ?
C11 C12 C7 122.5(3) . . ?
N1 C13 N4 113.3(3) . . ?
N1 C13 C14 119.6(2) . . ?
N4 C13 C14 127.1(3) . . ?
N2 C14 N3 113.2(3) . . ?
N2 C14 C13 118.0(2) . . ?
N3 C14 C13 128.7(2) . . ?
C16 C15 N5 131.4(3) . . ?
C16 C15 C20 120.1(3) . . ?
N5 C15 C20 108.5(3) . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 H16A 121.0 . . ?
C15 C16 H16A 121.0 . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C19 C18 C17 122.0(3) . . ?
C19 C18 H18A 119.0 . . ?
C17 C18 H18A 119.0 . . ?
C18 C19 C20 116.1(3) . . ?
C18 C19 H19A 122.0 . . ?
C20 C19 H19A 122.0 . . ?
N8 C20 C19 131.4(3) . . ?
N8 C20 C15 106.2(3) . . ?
C19 C20 C15 122.4(3) . . ?
C22 C21 N6 130.3(3) . . ?
C22 C21 C26 120.4(3) . . ?
N6 C21 C26 109.3(2) . . ?
C23 C22 C21 117.0(3) . . ?
C23 C22 H22A 121.5 . . ?
C21 C22 H22A 121.5 . . ?
C22 C23 C24 122.0(3) . . ?
C22 C23 H23A 119.0 . . ?
C24 C23 H23A 119.0 . . ?
C25 C24 C23 122.0(3) . . ?
C25 C24 H24A 119.0 . . ?
C23 C24 H24A 119.0 . . ?
C26 C25 C24 116.1(3) . . ?
C26 C25 H25A 122.0 . . ?
C24 C25 H25A 122.0 . . ?
C25 C26 N7 131.9(3) . . ?
C25 C26 C21 122.5(3) . . ?
N7 C26 C21 105.6(3) . . ?
N6 C27 N7 113.5(2) . . ?
N6 C27 C28 119.0(3) . . ?
N7 C27 C28 127.6(2) . . ?
N5 C28 N8 113.2(3) . . ?
N5 C28 C27 119.9(2) . . ?
N8 C28 C27 126.7(3) . . ?
O2 C29 O1 123.9(2) . . ?
O2 C29 C31 117.3(2) . . ?
O1 C29 C31 118.8(2) . . ?
O4 C30 O3 125.1(3) . . ?
O4 C30 C32 114.9(3) . . ?
O3 C30 C32 119.9(3) . . ?
C33 C31 C32 118.4(2) 2_776 . ?
C33 C31 C29 118.9(2) 2_776 . ?
C32 C31 C29 122.8(2) . . ?
C31 C32 C33 119.5(2) . . ?
C31 C32 C30 125.3(2) . . ?
C33 C32 C30 115.2(2) . . ?
C31 C33 C32 122.1(2) 2_776 . ?
C31 C33 H33A 118.9 2_776 . ?
C32 C33 H33A 118.9 . . ?
C13 N1 C1 105.1(2) . . ?
C13 N1 Co1 111.90(19) . . ?
C1 N1 Co1 142.78(19) . . ?
C14 N2 C7 105.0(2) . . ?
C14 N2 Co1 111.28(19) . . ?
C7 N2 Co1 143.47(19) . . ?
C14 N3 C12 106.8(2) . . ?
C14 N3 O3 126.56(19) . 2_666 ?
C12 N3 O3 121.82(19) . 2_666 ?
C14 N3 H3B 126.6 . . ?
C12 N3 H3B 126.6 . . ?
O3 N3 H3B 19.7 2_666 . ?
C13 N4 C6 106.5(2) . . ?
C13 N4 O4 126.5(2) . 2_666 ?
C6 N4 O4 126.71(19) . 2_666 ?
C13 N4 H4B 126.7 . . ?
C6 N4 H4B 126.7 . . ?
O4 N4 H4B 4.5 2_666 . ?
C28 N5 C15 105.4(2) . . ?
C28 N5 Co1 111.35(18) . . ?
C15 N5 Co1 140.9(2) . . ?
C27 N6 C21 104.6(2) . . ?
C27 N6 Co1 111.30(19) . . ?
C21 N6 Co1 143.92(18) . . ?
C27 N7 C26 107.0(2) . . ?
C27 N7 O2 108.42(17) . 2_777 ?
C26 N7 O2 144.59(19) . 2_777 ?
C27 N7 H7A 126.5 . . ?
C26 N7 H7A 126.5 . . ?
O2 N7 H7A 18.1 2_777 . ?
C28 N8 C20 106.6(3) . . ?
C28 N8 O2 107.50(19) . 2_777 ?
C20 N8 O2 144.51(19) . 2_777 ?
C28 N8 H8B 126.7 . . ?
C20 N8 H8B 126.7 . . ?
O2 N8 H8B 21.1 2_777 . ?
C29 O1 Co1 125.82(19) . . ?
C30 O3 Co1 120.09(19) . . ?
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 2.0680(19) . ?
Co1 N1 2.117(2) . ?
Co1 N2 2.154(2) . ?
Co1 N5 2.179(2) . ?
Co1 N6 2.182(2) . ?
Co1 O3 2.1927(19) . ?
C1 N1 1.379(4) . ?
C1 C2 1.393(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.385(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.403(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.364(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.386(4) . ?
C5 H5A 0.9300 . ?
C6 N4 1.374(4) . ?
C7 N2 1.383(4) . ?
C7 C8 1.401(4) . ?
C7 C12 1.406(4) . ?
C8 C9 1.375(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.397(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.380(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.387(4) . ?
C11 H11A 0.9300 . ?
C12 N3 1.384(4) . ?
C13 N1 1.324(3) . ?
C13 N4 1.348(3) . ?
C13 C14 1.441(4) . ?
C14 N2 1.331(3) . ?
C14 N3 1.351(4) . ?
C15 C16 1.389(5) . ?
C15 N5 1.394(4) . ?
C15 C20 1.398(4) . ?
C16 C17 1.370(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.397(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.380(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.395(4) . ?
C19 H19A 0.9300 . ?
C20 N8 1.376(4) . ?
C21 C22 1.389(4) . ?
C21 N6 1.393(4) . ?
C21 C26 1.401(4) . ?
C22 C23 1.374(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.387(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.379(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.380(4) . ?
C25 H25A 0.9300 . ?
C26 N7 1.385(4) . ?
C27 N6 1.329(3) . ?
C27 N7 1.344(4) . ?
C27 C28 1.441(4) . ?
C28 N5 1.314(4) . ?
C28 N8 1.353(3) . ?
C29 O2 1.257(3) . ?
C29 O1 1.262(3) . ?
C29 C31 1.518(3) . ?
C30 O4 1.246(4) . ?
C30 O3 1.257(4) . ?
C30 C32 1.509(4) . ?
C31 C33 1.388(4) 2_776 ?
C31 C32 1.395(4) . ?
C32 C33 1.399(3) . ?
C33 C31 1.388(4) 2_776 ?
C33 H33A 0.9300 . ?
N3 O3 2.881(3) 2_666 ?
N3 H3B 0.8600 . ?
N4 O4 2.604(3) 2_666 ?
N4 H4B 0.8600 . ?
N7 O2 2.753(3) 2_777 ?
N7 H7A 0.8600 . ?
N8 O2 2.764(3) 2_777 ?
N8 H8B 0.8600 . ?
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
N3 H3B O3 0.86 2.09 2.881(3) 152.4 2_666
N4 H4B O4 0.86 1.75 2.604(3) 173.3 2_666
N7 H7A O2 0.86 1.95 2.753(3) 154.0 2_777
N8 H8B O2 0.86 1.99 2.764(3) 150.0 2_777
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 178.7(3) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 N4 -179.5(3) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
N1 C1 C6 N4 0.7(3) . . . . ?
C2 C1 C6 N4 179.9(3) . . . . ?
N1 C1 C6 C5 -179.0(3) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
N2 C7 C8 C9 179.5(3) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 N3 -178.9(3) . . . . ?
C10 C11 C12 C7 0.1(4) . . . . ?
N2 C7 C12 N3 -0.6(3) . . . . ?
C8 C7 C12 N3 179.0(2) . . . . ?
N2 C7 C12 C11 -179.9(3) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
N1 C13 C14 N2 1.7(4) . . . . ?
N4 C13 C14 N2 -176.8(2) . . . . ?
N1 C13 C14 N3 177.6(2) . . . . ?
N4 C13 C14 N3 -1.0(4) . . . . ?
N5 C15 C16 C17 -177.1(4) . . . . ?
C20 C15 C16 C17 2.2(6) . . . . ?
C15 C16 C17 C18 -1.7(8) . . . . ?
C16 C17 C18 C19 0.2(9) . . . . ?
C17 C18 C19 C20 0.6(8) . . . . ?
C18 C19 C20 N8 177.7(5) . . . . ?
C18 C19 C20 C15 0.0(7) . . . . ?
C16 C15 C20 N8 -179.7(3) . . . . ?
N5 C15 C20 N8 -0.2(4) . . . . ?
C16 C15 C20 C19 -1.5(6) . . . . ?
N5 C15 C20 C19 178.1(4) . . . . ?
N6 C21 C22 C23 -178.4(4) . . . . ?
C26 C21 C22 C23 1.3(5) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C22 C23 C24 C25 0.2(8) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C24 C25 C26 N7 179.2(4) . . . . ?
C24 C25 C26 C21 0.7(5) . . . . ?
C22 C21 C26 C25 -1.4(5) . . . . ?
N6 C21 C26 C25 178.4(3) . . . . ?
C22 C21 C26 N7 179.8(3) . . . . ?
N6 C21 C26 N7 -0.4(3) . . . . ?
N6 C27 C28 N5 8.2(4) . . . . ?
N7 C27 C28 N5 -172.8(3) . . . . ?
N6 C27 C28 N8 -165.7(3) . . . . ?
N7 C27 C28 N8 13.4(5) . . . . ?
O2 C29 C31 C33 10.8(4) . . . 2_776 ?
O1 C29 C31 C33 -167.5(3) . . . 2_776 ?
O2 C29 C31 C32 -169.7(3) . . . . ?
O1 C29 C31 C32 11.9(4) . . . . ?
C33 C31 C32 C33 0.1(5) 2_776 . . . ?
C29 C31 C32 C33 -179.3(3) . . . . ?
C33 C31 C32 C30 -179.7(3) 2_776 . . . ?
C29 C31 C32 C30 0.8(5) . . . . ?
O4 C30 C32 C31 -118.7(3) . . . . ?
O3 C30 C32 C31 64.8(4) . . . . ?
O4 C30 C32 C33 61.4(4) . . . . ?
O3 C30 C32 C33 -115.1(3) . . . . ?
C31 C32 C33 C31 -0.1(5) . . . 2_776 ?
C30 C32 C33 C31 179.7(3) . . . 2_776 ?
N4 C13 N1 C1 0.3(3) . . . . ?
C14 C13 N1 C1 -178.4(2) . . . . ?
N4 C13 N1 Co1 176.07(17) . . . . ?
C14 C13 N1 Co1 -2.7(3) . . . . ?
C2 C1 N1 C13 -179.7(3) . . . . ?
C6 C1 N1 C13 -0.6(3) . . . . ?
C2 C1 N1 Co1 6.9(5) . . . . ?
C6 C1 N1 Co1 -174.1(2) . . . . ?
O1 Co1 N1 C13 66.2(4) . . . . ?
N2 Co1 N1 C13 2.04(17) . . . . ?
N5 Co1 N1 C13 -88.36(18) . . . . ?
N6 Co1 N1 C13 -165.67(18) . . . . ?
O3 Co1 N1 C13 92.76(18) . . . . ?
O1 Co1 N1 C1 -120.7(4) . . . . ?
N2 Co1 N1 C1 175.2(3) . . . . ?
N5 Co1 N1 C1 84.8(3) . . . . ?
N6 Co1 N1 C1 7.5(3) . . . . ?
O3 Co1 N1 C1 -94.1(3) . . . . ?
N3 C14 N2 C7 -0.6(3) . . . . ?
C13 C14 N2 C7 175.8(2) . . . . ?
N3 C14 N2 Co1 -176.27(17) . . . . ?
C13 C14 N2 Co1 0.2(3) . . . . ?
C8 C7 N2 C14 -178.8(3) . . . . ?
C12 C7 N2 C14 0.8(3) . . . . ?
C8 C7 N2 Co1 -5.6(5) . . . . ?
C12 C7 N2 Co1 173.9(2) . . . . ?
O1 Co1 N2 C14 -169.68(17) . . . . ?
N1 Co1 N2 C14 -1.17(17) . . . . ?
N5 Co1 N2 C14 84.49(18) . . . . ?
N6 Co1 N2 C14 73.4(5) . . . . ?
O3 Co1 N2 C14 -87.37(17) . . . . ?
O1 Co1 N2 C7 17.4(3) . . . . ?
N1 Co1 N2 C7 -174.1(3) . . . . ?
N5 Co1 N2 C7 -88.4(3) . . . . ?
N6 Co1 N2 C7 -99.5(5) . . . . ?
O3 Co1 N2 C7 99.7(3) . . . . ?
N2 C14 N3 C12 0.3(3) . . . . ?
C13 C14 N3 C12 -175.7(3) . . . . ?
N2 C14 N3 O3 -155.18(17) . . . 2_666 ?
C13 C14 N3 O3 28.8(4) . . . 2_666 ?
C11 C12 N3 C14 179.4(3) . . . . ?
C7 C12 N3 C14 0.2(3) . . . . ?
C11 C12 N3 O3 -23.7(4) . . . 2_666 ?
C7 C12 N3 O3 157.09(16) . . . 2_666 ?
N1 C13 N4 C6 0.1(3) . . . . ?
C14 C13 N4 C6 178.7(2) . . . . ?
N1 C13 N4 O4 -174.33(18) . . . 2_666 ?
C14 C13 N4 O4 4.3(4) . . . 2_666 ?
C5 C6 N4 C13 179.1(3) . . . . ?
C1 C6 N4 C13 -0.5(3) . . . . ?
C5 C6 N4 O4 -6.4(4) . . . 2_666 ?
C1 C6 N4 O4 173.92(18) . . . 2_666 ?
N8 C28 N5 C15 0.8(4) . . . . ?
C27 C28 N5 C15 -173.9(3) . . . . ?
N8 C28 N5 Co1 167.2(2) . . . . ?
C27 C28 N5 Co1 -7.4(3) . . . . ?
C16 C15 N5 C28 179.1(4) . . . . ?
C20 C15 N5 C28 -0.4(4) . . . . ?
C16 C15 N5 Co1 19.3(6) . . . . ?
C20 C15 N5 Co1 -160.1(3) . . . . ?
O1 Co1 N5 C28 91.1(2) . . . . ?
N1 Co1 N5 C28 -94.6(2) . . . . ?
N2 Co1 N5 C28 -173.7(2) . . . . ?
N6 Co1 N5 C28 3.8(2) . . . . ?
O3 Co1 N5 C28 -86.6(7) . . . . ?
O1 Co1 N5 C15 -109.9(3) . . . . ?
N1 Co1 N5 C15 64.5(4) . . . . ?
N2 Co1 N5 C15 -14.7(4) . . . . ?
N6 Co1 N5 C15 162.9(4) . . . . ?
O3 Co1 N5 C15 72.4(8) . . . . ?
N7 C27 N6 C21 0.0(3) . . . . ?
C28 C27 N6 C21 179.2(3) . . . . ?
N7 C27 N6 Co1 176.79(19) . . . . ?
C28 C27 N6 Co1 -4.0(3) . . . . ?
C22 C21 N6 C27 180.0(3) . . . . ?
C26 C21 N6 C27 0.3(3) . . . . ?
C22 C21 N6 Co1 5.1(6) . . . . ?
C26 C21 N6 Co1 -174.6(2) . . . . ?
O1 Co1 N6 C27 -105.85(19) . . . . ?
N1 Co1 N6 C27 84.1(2) . . . . ?
N2 Co1 N6 C27 11.5(5) . . . . ?
N5 Co1 N6 C27 0.17(19) . . . . ?
O3 Co1 N6 C27 171.84(19) . . . . ?
O1 Co1 N6 C21 68.8(3) . . . . ?
N1 Co1 N6 C21 -101.2(3) . . . . ?
N2 Co1 N6 C21 -173.8(4) . . . . ?
N5 Co1 N6 C21 174.8(3) . . . . ?
O3 Co1 N6 C21 -13.5(3) . . . . ?
N6 C27 N7 C26 -0.3(3) . . . . ?
C28 C27 N7 C26 -179.4(3) . . . . ?
N6 C27 N7 O2 178.6(2) . . . 2_777 ?
C28 C27 N7 O2 -0.5(4) . . . 2_777 ?
C25 C26 N7 C27 -178.2(4) . . . . ?
C21 C26 N7 C27 0.4(3) . . . . ?
C25 C26 N7 O2 3.6(6) . . . 2_777 ?
C21 C26 N7 O2 -177.7(3) . . . 2_777 ?
N5 C28 N8 C20 -0.9(4) . . . . ?
C27 C28 N8 C20 173.3(3) . . . . ?
N5 C28 N8 O2 169.3(2) . . . 2_777 ?
C27 C28 N8 O2 -16.5(4) . . . 2_777 ?
C19 C20 N8 C28 -177.4(4) . . . . ?
C15 C20 N8 C28 0.6(4) . . . . ?
C19 C20 N8 O2 18.9(8) . . . 2_777 ?
C15 C20 N8 O2 -163.1(3) . . . 2_777 ?
O2 C29 O1 Co1 95.9(3) . . . . ?
C31 C29 O1 Co1 -85.9(3) . . . . ?
N1 Co1 O1 C29 102.2(4) . . . . ?
N2 Co1 O1 C29 164.7(2) . . . . ?
N5 Co1 O1 C29 -104.3(2) . . . . ?
N6 Co1 O1 C29 -26.5(2) . . . . ?
O3 Co1 O1 C29 75.4(2) . . . . ?
O4 C30 O3 Co1 99.5(4) . . . . ?
C32 C30 O3 Co1 -84.3(3) . . . . ?
O1 Co1 O3 C30 18.5(2) . . . . ?
N1 Co1 O3 C30 -155.8(2) . . . . ?
N2 Co1 O3 C30 -76.7(2) . . . . ?
N5 Co1 O3 C30 -163.8(6) . . . . ?
N6 Co1 O3 C30 107.5(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139195075
