#------------------------------------------------------------------------------
#$Date: 2023-12-01 18:11:06 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287938 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/16/7221656.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_7221656
loop_
_publ_author_name
'Zhang, Zhong'
'Feng, Yan-Fang'
'Wei, Qiu-Yu'
'Hu, Kun'
'Chen, Zi-Lu'
'Liang, Fu-Pei'
_publ_section_title
;
 Metal-controlled structural variations of coordination architectures
 constructed from flexible 1H-benzimidazole-1-propionic acid
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6724
_journal_paper_doi               10.1039/C5CE01250C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C40 H36 Co2 N8 O8'
_chemical_formula_sum            'C40 H36 Co2 N8 O8'
_chemical_formula_weight         874.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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
_audit_update_record
;
2015-06-13 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                115.13(3)
_cell_angle_beta                 92.57(3)
_cell_angle_gamma                99.02(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2206(18)
_cell_length_b                   14.881(3)
_cell_length_c                   15.697(3)
_cell_measurement_reflns_used    4286
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      2.82
_cell_volume                     1910.8(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23409
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+0.3400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                5060
_reflns_number_total             7488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01250c2.cif
_cod_data_source_block           555
_cod_depositor_comments
'Adding full bibliography for 7221656--7221661.cif.'
_cod_original_cell_volume        1910.7(7)
_cod_database_code               7221656
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
C1 C 0.6982(4) 0.4996(2) 0.4298(2) 0.0386(8) Uani 1 1 d .
C2 C 0.8072(4) 0.5303(3) 0.5060(3) 0.0496(9) Uani 1 1 d .
H2 H 0.8793 0.4925 0.5043 0.060 Uiso 1 1 calc R
C3 C 0.8036(4) 0.6188(3) 0.5836(3) 0.0560(10) Uani 1 1 d .
H3 H 0.8745 0.6416 0.6360 0.067 Uiso 1 1 calc R
C4 C 0.6955(4) 0.6756(3) 0.5857(2) 0.0534(10) Uani 1 1 d .
H4 H 0.6987 0.7366 0.6386 0.064 Uiso 1 1 calc R
C5 C 0.5845(4) 0.6439(2) 0.5119(2) 0.0471(9) Uani 1 1 d .
H5 H 0.5109 0.6809 0.5146 0.057 Uiso 1 1 calc R
C6 C 0.5873(3) 0.5541(2) 0.4331(2) 0.0380(8) Uani 1 1 d .
C7 C 0.5479(4) 0.4243(2) 0.2971(2) 0.0425(9) Uani 1 1 d .
H7 H 0.5064 0.3771 0.2362 0.051 Uiso 1 1 calc R
C8 C 0.7606(4) 0.3397(2) 0.3024(3) 0.0475(9) Uani 1 1 d .
H8A H 0.8633 0.3697 0.3284 0.057 Uiso 1 1 calc R
H8B H 0.7535 0.3163 0.2343 0.057 Uiso 1 1 calc R
C9 C 0.7142(4) 0.2502(2) 0.3235(2) 0.0441(9) Uani 1 1 d .
H9A H 0.7037 0.2745 0.3905 0.053 Uiso 1 1 calc R
H9B H 0.7915 0.2105 0.3105 0.053 Uiso 1 1 calc R
C10 C 0.5696(4) 0.1824(2) 0.2658(3) 0.0432(9) Uani 1 1 d .
C11 C 0.5569(4) 0.6280(2) 0.1036(2) 0.0432(9) Uani 1 1 d .
C12 C 0.6835(5) 0.6398(3) 0.0628(3) 0.0623(11) Uani 1 1 d .
H12 H 0.6807 0.6492 0.0079 0.075 Uiso 1 1 calc R
C13 C 0.8147(5) 0.6371(4) 0.1070(3) 0.0796(14) Uani 1 1 d .
H13 H 0.9021 0.6447 0.0813 0.095 Uiso 1 1 calc R
C14 C 0.8183(5) 0.6233(3) 0.1896(3) 0.0700(13) Uani 1 1 d .
H14 H 0.9084 0.6221 0.2179 0.084 Uiso 1 1 calc R
C15 C 0.6926(4) 0.6113(3) 0.2299(3) 0.0517(10) Uani 1 1 d .
H15 H 0.6963 0.6027 0.2852 0.062 Uiso 1 1 calc R
C16 C 0.5596(4) 0.6124(2) 0.1858(2) 0.0393(8) Uani 1 1 d .
C17 C 0.3348(4) 0.6129(2) 0.1444(2) 0.0465(9) Uani 1 1 d .
H17 H 0.2332 0.6102 0.1435 0.056 Uiso 1 1 calc R
C18 C 0.3521(5) 0.6402(2) -0.0026(2) 0.0562(11) Uani 1 1 d .
H18A H 0.2454 0.6182 -0.0137 0.067 Uiso 1 1 calc R
H18B H 0.3925 0.5982 -0.0587 0.067 Uiso 1 1 calc R
H19A H 0.3615 0.7527 -0.0448 0.067 Uiso 1 1 d R
H19B H 0.4966 0.7717 0.0289 0.067 Uiso 1 1 d R
C19 C 0.3903(4) 0.7488(3) 0.0137(2) 0.0552(10) Uani 1 1 d .
C20 C 0.3159(4) 0.8204(2) 0.0928(2) 0.0414(8) Uani 1 1 d .
C21 C -0.0421(4) 0.0820(2) 0.1141(2) 0.0385(8) Uani 1 1 d .
C22 C -0.1922(4) 0.0631(3) 0.0843(2) 0.0484(9) Uani 1 1 d .
H22 H -0.2291 0.0914 0.0474 0.058 Uiso 1 1 calc R
C23 C -0.2832(4) 0.0013(3) 0.1112(3) 0.0541(10) Uani 1 1 d .
H23 H -0.3845 -0.0134 0.0922 0.065 Uiso 1 1 calc R
C24 C -0.2266(5) -0.0404(3) 0.1671(3) 0.0618(11) Uani 1 1 d .
H24 H -0.2913 -0.0825 0.1845 0.074 Uiso 1 1 calc R
C25 C -0.0789(4) -0.0211(3) 0.1969(2) 0.0523(10) Uani 1 1 d .
H25 H -0.0430 -0.0485 0.2350 0.063 Uiso 1 1 calc R
C26 C 0.0150(4) 0.0395(2) 0.1692(2) 0.0422(8) Uani 1 1 d .
C27 C 0.1991(4) 0.1273(2) 0.1399(2) 0.0422(9) Uani 1 1 d .
H27 H 0.2945 0.1578 0.1385 0.051 Uiso 1 1 calc R
C28 C 0.0705(4) 0.1949(2) 0.0415(2) 0.0459(9) Uani 1 1 d .
H28A H -0.0057 0.1578 -0.0123 0.055 Uiso 1 1 calc R
H28B H 0.1644 0.2023 0.0173 0.055 Uiso 1 1 calc R
C29 C 0.0374(4) 0.2982(2) 0.1002(2) 0.0449(9) Uani 1 1 d .
H29A H -0.0408 0.2917 0.1377 0.054 Uiso 1 1 calc R
H29B H 0.0011 0.3243 0.0579 0.054 Uiso 1 1 calc R
C30 C 0.1702(4) 0.3738(3) 0.1659(2) 0.0448(9) Uani 1 1 d .
C31 C 0.2333(4) -0.0126(2) 0.4881(2) 0.0467(9) Uani 1 1 d .
C32 C 0.2540(5) 0.0234(3) 0.5865(3) 0.0588(11) Uani 1 1 d .
H32 H 0.1972 -0.0073 0.6178 0.071 Uiso 1 1 calc R
C33 C 0.3645(5) 0.1077(3) 0.6341(3) 0.0719(13) Uani 1 1 d .
H33 H 0.3830 0.1343 0.6998 0.086 Uiso 1 1 calc R
C34 C 0.4489(5) 0.1539(3) 0.5879(3) 0.0699(13) Uani 1 1 d .
H34 H 0.5224 0.2103 0.6234 0.084 Uiso 1 1 calc R
C35 C 0.4269(4) 0.1186(3) 0.4903(3) 0.0553(10) Uani 1 1 d .
H35 H 0.4837 0.1498 0.4593 0.066 Uiso 1 1 calc R
C36 C 0.3157(4) 0.0344(2) 0.4413(2) 0.0437(9) Uani 1 1 d .
C37 C 0.1665(4) -0.0960(3) 0.3352(2) 0.0473(9) Uani 1 1 d .
H37 H 0.1185 -0.1460 0.2771 0.057 Uiso 1 1 calc R
C38 C 0.0271(4) -0.1667(3) 0.4340(3) 0.0505(9) Uani 1 1 d .
H38A H -0.0380 -0.2083 0.3753 0.061 Uiso 1 1 calc R
H38B H -0.0324 -0.1298 0.4813 0.061 Uiso 1 1 calc R
H39A H 0.1668 -0.1932 0.5222 0.061 Uiso 1 1 d R
H39B H 0.0198 -0.2744 0.4833 0.061 Uiso 1 1 d R
C39 C 0.0966(4) -0.2348(3) 0.4663(2) 0.0496(9) Uani 1 1 d .
C40 C 0.1746(4) -0.3058(2) 0.3915(3) 0.0418(8) Uani 1 1 d .
Co1 Co 0.32345(5) 0.55155(3) 0.30056(3) 0.04045(14) Uani 1 1 d .
Co2 Co 0.32922(5) 0.01930(3) 0.23756(3) 0.04358(15) Uani 1 1 d .
N1 N 0.6705(3) 0.41719(19) 0.34160(19) 0.0406(7) Uani 1 1 d .
N2 N 0.4922(3) 0.50414(19) 0.34732(19) 0.0408(7) Uani 1 1 d .
N3 N 0.4109(3) 0.6267(2) 0.07899(19) 0.0450(7) Uani 1 1 d .
N4 N 0.4166(3) 0.60352(19) 0.21057(18) 0.0408(7) Uani 1 1 d .
N5 N 0.0772(3) 0.13735(19) 0.09694(18) 0.0393(7) Uani 1 1 d .
N6 N 0.1692(3) 0.0693(2) 0.18463(18) 0.0441(7) Uani 1 1 d .
N7 N 0.1369(3) -0.09493(19) 0.4189(2) 0.0435(7) Uani 1 1 d .
N8 N 0.2697(3) -0.0197(2) 0.34315(19) 0.0458(7) Uani 1 1 d .
O1 O 0.5051(3) 0.12506(17) 0.30027(17) 0.0541(7) Uani 1 1 d .
O2 O 0.5253(3) 0.18533(18) 0.19245(17) 0.0548(7) Uani 1 1 d .
O3 O 0.3908(3) 0.90985(17) 0.13428(17) 0.0604(7) Uani 1 1 d .
O4 O 0.1963(3) 0.7915(2) 0.11151(18) 0.0637(8) Uani 1 1 d .
O5 O 0.1414(3) 0.44936(17) 0.23596(17) 0.0572(7) Uani 1 1 d .
O6 O 0.2965(3) 0.36114(19) 0.14708(17) 0.0593(7) Uani 1 1 d .
O7 O 0.2652(3) -0.34774(16) 0.41892(15) 0.0464(6) Uani 1 1 d .
O8 O 0.1488(3) -0.32337(18) 0.30716(17) 0.0565(7) 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
N1 C1 C2 132.3(3) . .
N1 C1 C6 105.9(3) . .
C2 C1 C6 121.8(3) . .
C3 C2 C1 116.9(3) . .
C3 C2 H2 121.6 . .
C1 C2 H2 121.6 . .
C2 C3 C4 121.4(3) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C3 122.0(3) . .
C5 C4 H4 119.0 . .
C3 C4 H4 119.0 . .
C4 C5 C6 116.9(3) . .
C4 C5 H5 121.5 . .
C6 C5 H5 121.5 . .
C5 C6 C1 120.9(3) . .
C5 C6 N2 130.1(3) . .
C1 C6 N2 109.0(3) . .
N2 C7 N1 113.9(3) . .
N2 C7 H7 123.1 . .
N1 C7 H7 123.1 . .
N1 C8 C9 113.0(3) . .
N1 C8 H8A 109.0 . .
C9 C8 H8A 109.0 . .
N1 C8 H8B 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C8 C9 C10 113.1(3) . .
C8 C9 H9A 109.0 . .
C10 C9 H9A 109.0 . .
C8 C9 H9B 109.0 . .
C10 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
O2 C10 O1 125.8(3) . .
O2 C10 C9 119.9(4) . .
O1 C10 C9 114.4(3) . .
N3 C11 C12 132.4(4) . .
N3 C11 C16 105.8(3) . .
C12 C11 C16 121.9(4) . .
C11 C12 C13 117.2(4) . .
C11 C12 H12 121.4 . .
C13 C12 H12 121.4 . .
C12 C13 C14 121.2(4) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C15 C14 C13 121.6(4) . .
C15 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
C14 C15 C16 118.1(4) . .
C14 C15 H15 121.0 . .
C16 C15 H15 121.0 . .
C15 C16 N4 130.8(3) . .
C15 C16 C11 120.1(3) . .
N4 C16 C11 109.0(3) . .
N4 C17 N3 114.1(3) . .
N4 C17 H17 123.0 . .
N3 C17 H17 123.0 . .
N3 C18 C19 111.7(3) . .
N3 C18 H18A 109.3 . .
C19 C18 H18A 109.3 . .
N3 C18 H18B 109.3 . .
C19 C18 H18B 109.3 . .
H18A C18 H18B 107.9 . .
C18 C19 C20 113.9(3) . .
C18 C19 H19A 108.8 . .
C20 C19 H19A 108.7 . .
C18 C19 H19B 108.9 . .
C20 C19 H19B 108.7 . .
H19A C19 H19B 107.6 . .
O4 C20 O3 125.3(3) . .
O4 C20 C19 121.4(3) . .
O3 C20 C19 113.3(3) . .
N5 C21 C22 131.5(3) . .
N5 C21 C26 106.5(3) . .
C22 C21 C26 122.0(3) . .
C23 C22 C21 117.2(4) . .
C23 C22 H22 121.4 . .
C21 C22 H22 121.4 . .
C22 C23 C24 120.9(4) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C25 C24 C23 121.8(4) . .
C25 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
C24 C25 C26 118.3(4) . .
C24 C25 H25 120.8 . .
C26 C25 H25 120.8 . .
C25 C26 C21 119.8(3) . .
C25 C26 N6 131.7(3) . .
C21 C26 N6 108.5(3) . .
N6 C27 N5 113.1(3) . .
N6 C27 H27 123.5 . .
N5 C27 H27 123.5 . .
N5 C28 C29 111.7(3) . .
N5 C28 H28A 109.3 . .
C29 C28 H28A 109.3 . .
N5 C28 H28B 109.3 . .
C29 C28 H28B 109.3 . .
H28A C28 H28B 107.9 . .
C28 C29 C30 113.5(3) . .
C28 C29 H29A 108.9 . .
C30 C29 H29A 108.9 . .
C28 C29 H29B 108.9 . .
C30 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
O6 C30 O5 124.5(3) . .
O6 C30 C29 119.6(3) . .
O5 C30 C29 115.8(3) . .
N7 C31 C36 106.5(3) . .
N7 C31 C32 131.2(4) . .
C36 C31 C32 122.4(3) . .
C33 C32 C31 115.5(4) . .
C33 C32 H32 122.2 . .
C31 C32 H32 122.2 . .
C32 C33 C34 122.5(4) . .
C32 C33 H33 118.8 . .
C34 C33 H33 118.8 . .
C33 C34 C35 121.8(4) . .
C33 C34 H34 119.1 . .
C35 C34 H34 119.1 . .
C34 C35 C36 116.5(4) . .
C34 C35 H35 121.8 . .
C36 C35 H35 121.8 . .
C35 C36 C31 121.3(3) . .
C35 C36 N8 129.7(3) . .
C31 C36 N8 109.0(3) . .
N8 C37 N7 113.9(3) . .
N8 C37 H37 123.1 . .
N7 C37 H37 123.1 . .
N7 C38 C39 112.6(3) . .
N7 C38 H38A 109.1 . .
C39 C38 H38A 109.1 . .
N7 C38 H38B 109.1 . .
C39 C38 H38B 109.1 . .
H38A C38 H38B 107.8 . .
C40 C39 C38 113.0(3) . .
C40 C39 H39A 109.0 . .
C38 C39 H39A 109.0 . .
C40 C39 H39B 108.8 . .
C38 C39 H39B 108.8 . .
H39A C39 H39B 108.1 . .
O8 C40 O7 122.2(3) . .
O8 C40 C39 120.8(3) . .
O7 C40 C39 117.0(3) . .
O5 Co1 O7 105.26(11) . 1_565
O5 Co1 N2 116.65(11) . .
O7 Co1 N2 103.96(10) 1_565 .
O5 Co1 N4 110.71(11) . .
O7 Co1 N4 117.58(10) 1_565 .
N2 Co1 N4 103.01(11) . .
O3 Co2 O1 107.06(11) 1_545 .
O3 Co2 N6 109.11(11) 1_545 .
O1 Co2 N6 111.97(11) . .
O3 Co2 N8 111.95(11) 1_545 .
O1 Co2 N8 102.29(11) . .
N6 Co2 N8 114.13(12) . .
C7 N1 C1 106.7(3) . .
C7 N1 C8 126.5(3) . .
C1 N1 C8 126.8(3) . .
C7 N2 C6 104.5(3) . .
C7 N2 Co1 126.1(2) . .
C6 N2 Co1 128.8(2) . .
C17 N3 C11 106.8(3) . .
C17 N3 C18 127.0(3) . .
C11 N3 C18 126.2(3) . .
C17 N4 C16 104.3(3) . .
C17 N4 Co1 121.7(3) . .
C16 N4 Co1 132.3(2) . .
C27 N5 C21 106.9(3) . .
C27 N5 C28 127.2(3) . .
C21 N5 C28 125.8(3) . .
C27 N6 C26 104.9(3) . .
C27 N6 Co2 122.9(2) . .
C26 N6 Co2 131.2(2) . .
C37 N7 C31 106.3(3) . .
C37 N7 C38 127.1(3) . .
C31 N7 C38 126.6(3) . .
C37 N8 C36 104.4(3) . .
C37 N8 Co2 127.0(2) . .
C36 N8 Co2 128.2(2) . .
C10 O1 Co2 124.9(2) . .
C20 O3 Co2 124.1(2) . 1_565
C30 O5 Co1 110.6(2) . .
C40 O7 Co1 105.4(2) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.383(4) .
C1 C2 1.390(4) .
C1 C6 1.392(4) .
C2 C3 1.370(5) .
C2 H2 0.9300 .
C3 C4 1.396(5) .
C3 H3 0.9300 .
C4 C5 1.375(5) .
C4 H4 0.9300 .
C5 C6 1.387(4) .
C5 H5 0.9300 .
C6 N2 1.405(4) .
C7 N2 1.315(4) .
C7 N1 1.344(4) .
C7 H7 0.9300 .
C8 N1 1.463(4) .
C8 C9 1.509(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.520(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O2 1.225(4) .
C10 O1 1.279(4) .
C11 N3 1.378(4) .
C11 C12 1.379(5) .
C11 C16 1.405(5) .
C12 C13 1.382(6) .
C12 H12 0.9300 .
C13 C14 1.397(6) .
C13 H13 0.9300 .
C14 C15 1.368(5) .
C14 H14 0.9300 .
C15 C16 1.387(5) .
C15 H15 0.9300 .
C16 N4 1.394(4) .
C17 N4 1.325(4) .
C17 N3 1.337(4) .
C17 H17 0.9300 .
C18 N3 1.471(4) .
C18 C19 1.505(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.526(5) .
C19 H19A 0.9706 .
C19 H19B 0.9698 .
C20 O4 1.214(4) .
C20 O3 1.268(4) .
C21 N5 1.375(4) .
C21 C22 1.386(5) .
C21 C26 1.398(5) .
C22 C23 1.360(5) .
C22 H22 0.9300 .
C23 C24 1.396(5) .
C23 H23 0.9300 .
C24 C25 1.364(5) .
C24 H24 0.9300 .
C25 C26 1.369(5) .
C25 H25 0.9300 .
C26 N6 1.399(4) .
C27 N6 1.331(4) .
C27 N5 1.346(4) .
C27 H27 0.9300 .
C28 N5 1.462(4) .
C28 C29 1.509(4) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.516(4) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 O6 1.237(4) .
C30 O5 1.270(4) .
C31 N7 1.383(4) .
C31 C36 1.387(5) .
C31 C32 1.395(5) .
C32 C33 1.379(5) .
C32 H32 0.9300 .
C33 C34 1.383(5) .
C33 H33 0.9300 .
C34 C35 1.385(5) .
C34 H34 0.9300 .
C35 C36 1.386(5) .
C35 H35 0.9300 .
C36 N8 1.408(4) .
C37 N8 1.319(4) .
C37 N7 1.349(4) .
C37 H37 0.9300 .
C38 N7 1.455(4) .
C38 C39 1.519(5) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C40 1.508(5) .
C39 H39A 0.9663 .
C39 H39B 0.9695 .
C40 O8 1.239(4) .
C40 O7 1.277(4) .
Co1 O5 1.974(2) .
Co1 O7 1.991(2) 1_565
Co1 N2 2.034(3) .
Co1 N4 2.039(3) .
Co2 O3 1.932(2) 1_545
Co2 O1 1.954(3) .
Co2 N6 2.045(3) .
Co2 N8 2.045(3) .
O3 Co2 1.932(2) 1_565
O7 Co1 1.991(2) 1_545
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_4
N1 C1 C2 C3 178.8(4) . .
C6 C1 C2 C3 -2.1(5) . .
C1 C2 C3 C4 -0.2(6) . .
C2 C3 C4 C5 2.5(6) . .
C3 C4 C5 C6 -2.2(6) . .
C4 C5 C6 C1 -0.1(5) . .
C4 C5 C6 N2 -178.7(3) . .
N1 C1 C6 C5 -178.3(3) . .
C2 C1 C6 C5 2.4(5) . .
N1 C1 C6 N2 0.5(4) . .
C2 C1 C6 N2 -178.8(3) . .
N1 C8 C9 C10 73.0(4) . .
C8 C9 C10 O2 20.5(4) . .
C8 C9 C10 O1 -160.3(3) . .
N3 C11 C12 C13 -180.0(4) . .
C16 C11 C12 C13 -0.8(5) . .
C11 C12 C13 C14 -0.2(6) . .
C12 C13 C14 C15 0.3(7) . .
C13 C14 C15 C16 0.6(6) . .
C14 C15 C16 N4 -179.1(3) . .
C14 C15 C16 C11 -1.6(5) . .
N3 C11 C16 C15 -178.9(3) . .
C12 C11 C16 C15 1.7(5) . .
N3 C11 C16 N4 -0.9(3) . .
C12 C11 C16 N4 179.8(3) . .
N3 C18 C19 C20 -66.3(4) . .
C18 C19 C20 O4 -29.7(5) . .
C18 C19 C20 O3 150.7(3) . .
N5 C21 C22 C23 177.7(3) . .
C26 C21 C22 C23 0.3(5) . .
C21 C22 C23 C24 0.4(5) . .
C22 C23 C24 C25 0.0(6) . .
C23 C24 C25 C26 -1.1(5) . .
C24 C25 C26 C21 1.7(5) . .
C24 C25 C26 N6 -177.1(3) . .
N5 C21 C26 C25 -179.4(3) . .
C22 C21 C26 C25 -1.4(5) . .
N5 C21 C26 N6 -0.3(3) . .
C22 C21 C26 N6 177.7(3) . .
N5 C28 C29 C30 77.7(4) . .
C28 C29 C30 O6 23.9(5) . .
C28 C29 C30 O5 -158.9(3) . .
N7 C31 C32 C33 178.4(4) . .
C36 C31 C32 C33 -1.4(6) . .
C31 C32 C33 C34 0.3(6) . .
C32 C33 C34 C35 0.4(7) . .
C33 C34 C35 C36 0.0(6) . .
C34 C35 C36 C31 -1.1(6) . .
C34 C35 C36 N8 -178.4(4) . .
N7 C31 C36 C35 -178.0(3) . .
C32 C31 C36 C35 1.9(6) . .
N7 C31 C36 N8 -0.2(4) . .
C32 C31 C36 N8 179.7(3) . .
N7 C38 C39 C40 -66.6(4) . .
C38 C39 C40 O8 -17.7(5) . .
C38 C39 C40 O7 163.5(3) . .
N2 C7 N1 C1 0.3(4) . .
N2 C7 N1 C8 -177.1(3) . .
C2 C1 N1 C7 178.7(4) . .
C6 C1 N1 C7 -0.5(4) . .
C2 C1 N1 C8 -3.9(6) . .
C6 C1 N1 C8 176.9(3) . .
C9 C8 N1 C7 -92.1(4) . .
C9 C8 N1 C1 91.0(4) . .
N1 C7 N2 C6 0.0(4) . .
N1 C7 N2 Co1 172.2(2) . .
C5 C6 N2 C7 178.4(4) . .
C1 C6 N2 C7 -0.3(4) . .
C5 C6 N2 Co1 6.4(5) . .
C1 C6 N2 Co1 -172.3(2) . .
O5 Co1 N2 C7 50.9(3) . .
O7 Co1 N2 C7 166.2(3) 1_565 .
N4 Co1 N2 C7 -70.6(3) . .
O5 Co1 N2 C6 -138.8(3) . .
O7 Co1 N2 C6 -23.4(3) 1_565 .
N4 Co1 N2 C6 99.7(3) . .
N4 C17 N3 C11 -0.8(4) . .
N4 C17 N3 C18 -179.6(3) . .
C12 C11 N3 C17 -179.7(4) . .
C16 C11 N3 C17 1.0(3) . .
C12 C11 N3 C18 -1.0(6) . .
C16 C11 N3 C18 179.8(3) . .
C19 C18 N3 C17 104.3(4) . .
C19 C18 N3 C11 -74.2(4) . .
N3 C17 N4 C16 0.3(4) . .
N3 C17 N4 Co1 -166.3(2) . .
C15 C16 N4 C17 178.2(3) . .
C11 C16 N4 C17 0.4(3) . .
C15 C16 N4 Co1 -17.3(5) . .
C11 C16 N4 Co1 164.9(2) . .
O5 Co1 N4 C17 34.0(3) . .
O7 Co1 N4 C17 -87.0(2) 1_565 .
N2 Co1 N4 C17 159.4(2) . .
O5 Co1 N4 C16 -128.3(3) . .
O7 Co1 N4 C16 110.7(3) 1_565 .
N2 Co1 N4 C16 -2.9(3) . .
N6 C27 N5 C21 -0.1(3) . .
N6 C27 N5 C28 -179.6(3) . .
C22 C21 N5 C27 -177.5(3) . .
C26 C21 N5 C27 0.3(3) . .
C22 C21 N5 C28 2.0(5) . .
C26 C21 N5 C28 179.7(3) . .
C29 C28 N5 C27 -97.5(4) . .
C29 C28 N5 C21 83.2(4) . .
N5 C27 N6 C26 -0.1(3) . .
N5 C27 N6 Co2 169.35(19) . .
C25 C26 N6 C27 179.1(3) . .
C21 C26 N6 C27 0.2(3) . .
C25 C26 N6 Co2 11.0(5) . .
C21 C26 N6 Co2 -167.9(2) . .
O3 Co2 N6 C27 -76.2(3) 1_545 .
O1 Co2 N6 C27 42.1(3) . .
N8 Co2 N6 C27 157.7(2) . .
O3 Co2 N6 C26 90.1(3) 1_545 .
O1 Co2 N6 C26 -151.6(3) . .
N8 Co2 N6 C26 -35.9(3) . .
N8 C37 N7 C31 -2.4(4) . .
N8 C37 N7 C38 178.4(3) . .
C36 C31 N7 C37 1.5(4) . .
C32 C31 N7 C37 -178.4(4) . .
C36 C31 N7 C38 -179.4(3) . .
C32 C31 N7 C38 0.8(6) . .
C39 C38 N7 C37 108.9(4) . .
C39 C38 N7 C31 -70.1(4) . .
N7 C37 N8 C36 2.3(4) . .
N7 C37 N8 Co2 -171.0(2) . .
C35 C36 N8 C37 176.4(4) . .
C31 C36 N8 C37 -1.2(4) . .
C35 C36 N8 Co2 -10.5(5) . .
C31 C36 N8 Co2 172.0(2) . .
O3 Co2 N8 C37 -57.6(3) 1_545 .
O1 Co2 N8 C37 -171.9(3) . .
N6 Co2 N8 C37 66.9(3) . .
O3 Co2 N8 C36 130.6(3) 1_545 .
O1 Co2 N8 C36 16.3(3) . .
N6 Co2 N8 C36 -104.8(3) . .
O2 C10 O1 Co2 5.9(5) . .
C9 C10 O1 Co2 -173.27(19) . .
O3 Co2 O1 C10 72.5(3) 1_545 .
N6 Co2 O1 C10 -47.1(3) . .
N8 Co2 O1 C10 -169.7(3) . .
O4 C20 O3 Co2 0.5(5) . 1_565
C19 C20 O3 Co2 -180.0(2) . 1_565
O6 C30 O5 Co1 7.2(4) . .
C29 C30 O5 Co1 -169.8(2) . .
O7 Co1 O5 C30 -170.9(2) 1_565 .
N2 Co1 O5 C30 -56.3(3) . .
N4 Co1 O5 C30 61.1(2) . .
O8 C40 O7 Co1 -6.3(4) . 1_545
C39 C40 O7 Co1 172.4(2) . 1_545
