#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:25:38 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/85/4348547.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_4348547
loop_
_publ_author_name
'Yan, Wei'
'Han, Li-Juan'
'Jia, Hai-Lang'
'Shen, Kang'
'Wang, Ting'
'Zheng, He-Gen'
_publ_section_title
;
 Three Highly Stable Cobalt MOFs Based on "Y"-Shaped Carboxylic
 Acid: Synthesis and Absorption of Anionic Dyes.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8816
_journal_page_last               8821
_journal_paper_doi               10.1021/acs.inorgchem.6b01328
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C40 H30 Co N4 O8'
_chemical_formula_weight         753.61
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                116.811(2)
_cell_angle_beta                 94.012(2)
_cell_angle_gamma                98.805(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0318(13)
_cell_length_b                   14.344(2)
_cell_length_c                   14.923(2)
_cell_measurement_reflns_used    5097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.31
_cell_volume                     1683.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0664
_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       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15021
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0940P)²+0.1497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                6229
_reflns_number_total             7491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01328_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4348547
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
Co1 Co 0.53799(4) 0.40203(2) 0.08953(2) 0.01911(12) Uani 1 1 d .
O1 O 0.6566(2) 0.33929(13) 0.17297(13) 0.0275(4) Uani 1 1 d .
O2 O 0.4465(2) 0.23693(13) 0.07271(13) 0.0287(4) Uani 1 1 d .
O3 O 0.9380(3) 0.02261(18) 0.85263(16) 0.0552(7) Uani 1 1 d .
O4 O 0.8465(3) -0.15105(18) 0.79333(15) 0.0491(6) Uani 1 1 d .
H4 H 0.8903 -0.1403 0.8482 0.074 Uiso 1 1 d R
O5 O 0.6443(2) -0.44096(12) 0.13985(12) 0.0244(4) Uani 1 1 d .
O6 O 0.6243(2) -0.39084(13) 0.01868(12) 0.0261(4) Uani 1 1 d .
O7 O 0.7227(2) 0.05288(13) 0.42515(14) 0.0340(4) Uani 1 1 d .
N1 N 0.6954(2) 0.34933(16) -0.01357(15) 0.0254(4) Uani 1 1 d .
N2 N 1.4086(2) 0.46293(16) -0.78629(15) 0.0255(4) Uani 1 1 d .
N3 N 1.3060(2) 0.47961(16) -0.65086(16) 0.0260(4) Uani 1 1 d .
N4 N 0.8341(3) 0.33668(17) -0.13320(17) 0.0296(5) Uani 1 1 d .
C1 C 1.4232(3) 0.5692(2) -0.7193(2) 0.0295(6) Uani 1 1 d .
H1 H 1.4689 0.6253 -0.7299 0.035 Uiso 1 1 calc R
C2 C 1.3619(3) 0.5807(2) -0.6362(2) 0.0314(6) Uani 1 1 d .
H2 H 1.3582 0.6446 -0.5799 0.038 Uiso 1 1 calc R
C3 C 1.3364(3) 0.4111(2) -0.74323(19) 0.0289(5) Uani 1 1 d .
H3 H 1.3095 0.3371 -0.7722 0.035 Uiso 1 1 calc R
C4 C 1.2341(3) 0.4541(2) -0.57968(18) 0.0252(5) Uani 1 1 d .
C5 C 1.3029(3) 0.5066(2) -0.4791(2) 0.0328(6) Uani 1 1 d .
H5 H 1.3942 0.5557 -0.4592 0.039 Uiso 1 1 calc R
C6 C 1.0980(3) 0.3827(2) -0.60946(19) 0.0281(5) Uani 1 1 d .
H6 H 1.0517 0.3487 -0.6770 0.034 Uiso 1 1 calc R
C7 C 1.0301(3) 0.3614(2) -0.53857(19) 0.0279(5) Uani 1 1 d .
H7 H 0.9389 0.3120 -0.5592 0.033 Uiso 1 1 calc R
C8 C 1.0969(3) 0.4134(2) -0.43614(18) 0.0256(5) Uani 1 1 d .
C9 C 1.2338(3) 0.4850(2) -0.40799(19) 0.0329(6) Uani 1 1 d .
H9 H 1.2806 0.5193 -0.3405 0.039 Uiso 1 1 calc R
C10 C 1.0248(3) 0.3920(2) -0.35886(19) 0.0252(5) Uani 1 1 d .
C11 C 0.9458(3) 0.2913(2) -0.3811(2) 0.0290(5) Uani 1 1 d .
H11 H 0.9349 0.2353 -0.4466 0.035 Uiso 1 1 calc R
C12 C 1.0383(3) 0.4750(2) -0.25996(19) 0.0297(6) Uani 1 1 d .
H12 H 1.0906 0.5431 -0.2437 0.036 Uiso 1 1 calc R
C13 C 0.9740(3) 0.4568(2) -0.18522(19) 0.0312(6) Uani 1 1 d .
H13 H 0.9828 0.5125 -0.1197 0.037 Uiso 1 1 calc R
C14 C 0.8980(3) 0.3562(2) -0.2093(2) 0.0281(5) Uani 1 1 d .
C15 C 0.8829(3) 0.2730(2) -0.3069(2) 0.0316(6) Uani 1 1 d .
H15 H 0.8308 0.2050 -0.3226 0.038 Uiso 1 1 calc R
C16 C 0.7346(3) 0.3885(2) -0.07497(19) 0.0266(5) Uani 1 1 d .
H16 H 0.6988 0.4445 -0.0781 0.032 Uiso 1 1 calc R
C17 C 0.8585(4) 0.2597(2) -0.1058(2) 0.0412(7) Uani 1 1 d .
H17 H 0.9208 0.2110 -0.1326 0.049 Uiso 1 1 calc R
C18 C 0.7739(4) 0.2692(2) -0.0323(2) 0.0353(6) Uani 1 1 d .
H18 H 0.7693 0.2276 0.0009 0.042 Uiso 1 1 calc R
C19 C 0.5614(3) 0.25215(18) 0.13435(17) 0.0221(5) Uani 1 1 d .
C20 C 0.5881(3) 0.16801(18) 0.16297(18) 0.0249(5) Uani 1 1 d .
C21 C 0.7192(3) 0.1854(2) 0.2274(2) 0.0322(6) Uani 1 1 d .
H21 H 0.7903 0.2490 0.2520 0.039 Uiso 1 1 calc R
C22 C 0.7450(3) 0.1086(2) 0.2555(2) 0.0335(6) Uani 1 1 d .
H22 H 0.8326 0.1214 0.2995 0.040 Uiso 1 1 calc R
C23 C 0.4838(3) 0.0723(2) 0.1256(2) 0.0308(6) Uani 1 1 d .
H23 H 0.3963 0.0594 0.0816 0.037 Uiso 1 1 calc R
C24 C 0.5102(3) -0.0043(2) 0.1540(2) 0.0334(6) Uani 1 1 d .
H24 H 0.4391 -0.0679 0.1294 0.040 Uiso 1 1 calc R
C25 C 0.6411(3) 0.01282(18) 0.21851(19) 0.0263(5) Uani 1 1 d .
C26 C 0.6690(3) -0.07171(18) 0.24644(19) 0.0256(5) Uani 1 1 d .
C27 C 0.6523(3) -0.17640(18) 0.16931(19) 0.0256(5) Uani 1 1 d .
H27 H 0.6250 -0.1922 0.1020 0.031 Uiso 1 1 calc R
C28 C 0.7081(3) -0.04955(18) 0.34728(18) 0.0248(5) Uani 1 1 d .
C29 C 0.7342(3) -0.12980(18) 0.37247(18) 0.0221(5) Uani 1 1 d .
C30 C 0.7206(3) -0.23262(18) 0.29290(18) 0.0227(5) Uani 1 1 d .
H30 H 0.7418 -0.2862 0.3075 0.027 Uiso 1 1 calc R
C31 C 0.6760(3) -0.25709(17) 0.19240(17) 0.0220(5) Uani 1 1 d .
C32 C 0.6465(3) -0.37200(17) 0.10997(17) 0.0197(5) Uani 1 1 d .
C33 C 0.5867(4) 0.0909(3) 0.4437(3) 0.0538(9) Uani 1 1 d .
H33A H 0.5737 0.1318 0.4086 0.081 Uiso 1 1 calc R
H33B H 0.5916 0.1352 0.5154 0.081 Uiso 1 1 calc R
H33C H 0.5024 0.0315 0.4196 0.081 Uiso 1 1 calc R
C34 C 0.7704(3) -0.11028(18) 0.47944(18) 0.0238(5) Uani 1 1 d .
C35 C 0.8595(3) -0.0151(2) 0.55641(19) 0.0283(5) Uani 1 1 d .
H35 H 0.8963 0.0400 0.5419 0.034 Uiso 1 1 calc R
C36 C 0.7165(3) -0.19060(19) 0.50432(19) 0.0276(5) Uani 1 1 d .
H36 H 0.6570 -0.2547 0.4542 0.033 Uiso 1 1 calc R
C37 C 0.7495(3) -0.1771(2) 0.6020(2) 0.0314(6) Uani 1 1 d .
H37 H 0.7118 -0.2317 0.6168 0.038 Uiso 1 1 calc R
C38 C 0.8383(3) -0.0827(2) 0.67744(19) 0.0295(6) Uani 1 1 d .
C39 C 0.8937(3) -0.0016(2) 0.65412(19) 0.0309(6) Uani 1 1 d .
H39 H 0.9540 0.0621 0.7043 0.037 Uiso 1 1 calc R
C40 C 0.8792(3) -0.0648(2) 0.7834(2) 0.0353(6) Uani 1 1 d .
O8 O 0.8657(4) 0.8585(3) 0.9671(2) 0.0968(13) Uani 1 1 d .
H8A H 0.9195 0.9051 1.0232 0.145 Uiso 1 1 d R
H8C H 0.7740 0.8654 0.9679 0.145 Uiso 1 1 d R
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
O6 Co1 O5 97.83(7) 2_655 1_565
O6 Co1 N1 93.58(8) 2_655 .
O5 Co1 N1 90.31(7) 1_565 .
O6 Co1 O1 153.78(7) 2_655 .
O5 Co1 O1 108.35(7) 1_565 .
N1 Co1 O1 85.01(8) . .
O6 Co1 N2 95.51(8) 2_655 1_456
O5 Co1 N2 86.56(7) 1_565 1_456
N1 Co1 N2 170.71(8) . 1_456
O1 Co1 N2 87.68(8) . 1_456
O6 Co1 O2 95.16(7) 2_655 .
O5 Co1 O2 165.89(7) 1_565 .
N1 Co1 O2 94.39(7) . .
O1 Co1 O2 58.97(7) . .
N2 Co1 O2 86.71(7) 1_456 .
C19 O1 Co1 93.35(15) . .
C19 O2 Co1 87.54(14) . .
C40 O4 H4 109.4 . .
C32 O5 Co1 137.41(16) . 1_545
C32 O6 Co1 141.88(16) . 2_655
C28 O7 C33 116.0(2) . .
C16 N1 C18 105.7(2) . .
C16 N1 Co1 125.16(17) . .
C18 N1 Co1 129.11(17) . .
C3 N2 C1 105.3(2) . .
C3 N2 Co1 128.08(17) . 1_654
C1 N2 Co1 124.32(16) . 1_654
C3 N3 C2 106.5(2) . .
C3 N3 C4 128.1(2) . .
C2 N3 C4 125.4(2) . .
C16 N4 C17 106.5(2) . .
C16 N4 C14 126.8(2) . .
C17 N4 C14 126.7(2) . .
C2 C1 N2 110.4(2) . .
C2 C1 H1 124.8 . .
N2 C1 H1 124.8 . .
C1 C2 N3 106.5(2) . .
C1 C2 H2 126.8 . .
N3 C2 H2 126.8 . .
N2 C3 N3 111.4(2) . .
N2 C3 H3 124.3 . .
N3 C3 H3 124.3 . .
C6 C4 C5 120.7(2) . .
C6 C4 N3 121.1(2) . .
C5 C4 N3 118.1(2) . .
C4 C5 C9 119.3(2) . .
C4 C5 H5 120.4 . .
C9 C5 H5 120.4 . .
C4 C6 C7 119.7(2) . .
C4 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C6 C7 C8 120.9(2) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C9 C8 C7 118.3(2) . .
C9 C8 C10 120.2(2) . .
C7 C8 C10 121.5(2) . .
C8 C9 C5 121.0(2) . .
C8 C9 H9 119.5 . .
C5 C9 H9 119.5 . .
C11 C10 C12 118.4(2) . .
C11 C10 C8 122.1(2) . .
C12 C10 C8 119.5(2) . .
C15 C11 C10 120.9(2) . .
C15 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C10 C12 C13 120.8(2) . .
C10 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 119.4(2) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C15 120.7(2) . .
C13 C14 N4 119.7(2) . .
C15 C14 N4 119.5(2) . .
C14 C15 C11 119.8(2) . .
C14 C15 H15 120.1 . .
C11 C15 H15 120.1 . .
N1 C16 N4 111.4(2) . .
N1 C16 H16 124.3 . .
N4 C16 H16 124.3 . .
C18 C17 N4 106.3(2) . .
C18 C17 H17 126.8 . .
N4 C17 H17 126.8 . .
C17 C18 N1 110.1(2) . .
C17 C18 H18 125.0 . .
N1 C18 H18 125.0 . .
O2 C19 O1 120.1(2) . .
O2 C19 C20 121.2(2) . .
O1 C19 C20 118.7(2) . .
C21 C20 C23 119.3(2) . .
C21 C20 C19 119.7(2) . .
C23 C20 C19 121.0(2) . .
C20 C21 C22 120.4(2) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C25 C22 C21 120.5(3) . .
C25 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C20 C23 C24 120.0(3) . .
C20 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.9(2) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C22 C25 C24 118.9(2) . .
C22 C25 C26 121.1(2) . .
C24 C25 C26 120.1(2) . .
C28 C26 C27 119.0(2) . .
C28 C26 C25 122.1(2) . .
C27 C26 C25 118.9(2) . .
C31 C27 C26 120.5(2) . .
C31 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
O7 C28 C26 120.2(2) . .
O7 C28 C29 118.3(2) . .
C26 C28 C29 121.5(2) . .
C30 C29 C28 117.6(2) . .
C30 C29 C34 119.2(2) . .
C28 C29 C34 123.1(2) . .
C31 C30 C29 121.7(2) . .
C31 C30 H30 119.1 . .
C29 C30 H30 119.1 . .
C27 C31 C30 119.6(2) . .
C27 C31 C32 120.7(2) . .
C30 C31 C32 119.7(2) . .
O5 C32 O6 125.5(2) . .
O5 C32 C31 115.98(19) . .
O6 C32 C31 118.5(2) . .
O7 C33 H33A 109.5 . .
O7 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O7 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C36 C34 C35 117.8(2) . .
C36 C34 C29 119.3(2) . .
C35 C34 C29 122.9(2) . .
C39 C35 C34 120.9(2) . .
C39 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C37 C36 C34 121.4(2) . .
C37 C36 H36 119.3 . .
C34 C36 H36 119.3 . .
C38 C37 C36 120.2(2) . .
C38 C37 H37 119.9 . .
C36 C37 H37 119.9 . .
C37 C38 C39 119.3(2) . .
C37 C38 C40 122.3(2) . .
C39 C38 C40 118.4(2) . .
C35 C39 C38 120.4(2) . .
C35 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
O3 C40 O4 124.2(3) . .
O3 C40 C38 122.0(3) . .
O4 C40 C38 113.8(2) . .
H8A O8 H8C 109.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O6 2.0358(18) 2_655
Co1 O5 2.0662(16) 1_565
Co1 N1 2.132(2) .
Co1 O1 2.1512(18) .
Co1 N2 2.172(2) 1_456
Co1 O2 2.2783(17) .
O1 C19 1.260(3) .
O2 C19 1.260(3) .
O3 C40 1.214(4) .
O4 C40 1.304(4) .
O4 H4 0.8201 .
O5 C32 1.253(3) .
O5 Co1 2.0662(16) 1_545
O6 C32 1.258(3) .
O6 Co1 2.0358(18) 2_655
O7 C28 1.380(3) .
O7 C33 1.414(4) .
N1 C16 1.315(3) .
N1 C18 1.375(3) .
N2 C3 1.316(3) .
N2 C1 1.374(3) .
N2 Co1 2.1720(19) 1_654
N3 C3 1.362(3) .
N3 C2 1.371(3) .
N3 C4 1.435(3) .
N4 C16 1.359(3) .
N4 C17 1.380(3) .
N4 C14 1.425(3) .
C1 C2 1.346(4) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C6 1.373(4) .
C4 C5 1.382(4) .
C5 C9 1.394(4) .
C5 H5 0.9300 .
C6 C7 1.383(3) .
C6 H6 0.9300 .
C7 C8 1.401(4) .
C7 H7 0.9300 .
C8 C9 1.382(4) .
C8 C10 1.487(3) .
C9 H9 0.9300 .
C10 C11 1.388(3) .
C10 C12 1.398(3) .
C11 C15 1.386(4) .
C11 H11 0.9300 .
C12 C13 1.399(3) .
C12 H12 0.9300 .
C13 C14 1.370(4) .
C13 H13 0.9300 .
C14 C15 1.385(4) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.349(4) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.496(3) .
C20 C21 1.386(4) .
C20 C23 1.387(3) .
C21 C22 1.389(3) .
C21 H21 0.9300 .
C22 C25 1.386(4) .
C22 H22 0.9300 .
C23 C24 1.388(3) .
C23 H23 0.9300 .
C24 C25 1.387(4) .
C24 H24 0.9300 .
C25 C26 1.497(3) .
C26 C28 1.396(3) .
C26 C27 1.396(3) .
C27 C31 1.389(3) .
C27 H27 0.9300 .
C28 C29 1.408(3) .
C29 C30 1.394(3) .
C29 C34 1.493(3) .
C30 C31 1.390(3) .
C30 H30 0.9300 .
C31 C32 1.514(3) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C36 1.394(3) .
C34 C35 1.397(3) .
C35 C39 1.387(4) .
C35 H35 0.9300 .
C36 C37 1.384(4) .
C36 H36 0.9300 .
C37 C38 1.383(4) .
C37 H37 0.9300 .
C38 C39 1.392(4) .
C38 C40 1.491(3) .
C39 H39 0.9300 .
O8 H8A 0.8501 .
O8 H8C 0.8493 .
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
O6 Co1 O1 C19 -9.2(2) 2_655
O5 Co1 O1 C19 174.19(13) 1_565
N1 Co1 O1 C19 -97.14(14) .
N2 Co1 O1 C19 88.59(14) 1_456
O2 Co1 O1 C19 1.04(13) .
O6 Co1 O2 C19 174.45(14) 2_655
O5 Co1 O2 C19 -28.7(3) 1_565
N1 Co1 O2 C19 80.45(14) .
O1 Co1 O2 C19 -1.04(13) .
N2 Co1 O2 C19 -90.31(14) 1_456
O6 Co1 N1 C16 50.5(2) 2_655
O5 Co1 N1 C16 -47.4(2) 1_565
O1 Co1 N1 C16 -155.8(2) .
N2 Co1 N1 C16 -117.6(5) 1_456
O2 Co1 N1 C16 145.9(2) .
O6 Co1 N1 C18 -128.2(2) 2_655
O5 Co1 N1 C18 133.9(2) 1_565
O1 Co1 N1 C18 25.5(2) .
N2 Co1 N1 C18 63.7(5) 1_456
O2 Co1 N1 C18 -32.7(2) .
C3 N2 C1 C2 0.9(3) .
Co1 N2 C1 C2 -163.1(2) 1_654
N2 C1 C2 N3 -0.5(3) .
C3 N3 C2 C1 0.0(3) .
C4 N3 C2 C1 178.3(2) .
C1 N2 C3 N3 -0.9(3) .
Co1 N2 C3 N3 162.22(18) 1_654
C2 N3 C3 N2 0.6(3) .
C4 N3 C3 N2 -177.7(2) .
C3 N3 C4 C6 -51.1(4) .
C2 N3 C4 C6 131.0(3) .
C3 N3 C4 C5 131.4(3) .
C2 N3 C4 C5 -46.5(4) .
C6 C4 C5 C9 1.1(4) .
N3 C4 C5 C9 178.6(2) .
C5 C4 C6 C7 -1.2(4) .
N3 C4 C6 C7 -178.6(2) .
C4 C6 C7 C8 1.2(4) .
C6 C7 C8 C9 -1.1(4) .
C6 C7 C8 C10 179.5(2) .
C7 C8 C9 C5 1.0(4) .
C10 C8 C9 C5 -179.6(3) .
C4 C5 C9 C8 -1.0(4) .
C9 C8 C10 C11 -143.6(3) .
C7 C8 C10 C11 35.7(4) .
C9 C8 C10 C12 35.2(4) .
C7 C8 C10 C12 -145.4(3) .
C12 C10 C11 C15 -0.5(4) .
C8 C10 C11 C15 178.3(3) .
C11 C10 C12 C13 0.1(4) .
C8 C10 C12 C13 -178.8(3) .
C10 C12 C13 C14 0.5(4) .
C12 C13 C14 C15 -0.7(4) .
C12 C13 C14 N4 179.1(3) .
C16 N4 C14 C13 55.3(4) .
C17 N4 C14 C13 -126.3(3) .
C16 N4 C14 C15 -124.9(3) .
C17 N4 C14 C15 53.5(4) .
C13 C14 C15 C11 0.2(4) .
N4 C14 C15 C11 -179.5(3) .
C10 C11 C15 C14 0.4(4) .
C18 N1 C16 N4 0.5(3) .
Co1 N1 C16 N4 -178.45(17) .
C17 N4 C16 N1 -0.1(3) .
C14 N4 C16 N1 178.6(3) .
C16 N4 C17 C18 -0.4(3) .
C14 N4 C17 C18 -179.1(3) .
N4 C17 C18 N1 0.7(4) .
C16 N1 C18 C17 -0.8(3) .
Co1 N1 C18 C17 178.1(2) .
Co1 O2 C19 O1 1.8(2) .
Co1 O2 C19 C20 -178.0(2) .
Co1 O1 C19 O2 -1.9(2) .
Co1 O1 C19 C20 177.94(18) .
O2 C19 C20 C21 177.1(2) .
O1 C19 C20 C21 -2.7(4) .
O2 C19 C20 C23 -2.7(4) .
O1 C19 C20 C23 177.5(2) .
C23 C20 C21 C22 -0.9(4) .
C19 C20 C21 C22 179.4(2) .
C20 C21 C22 C25 0.9(4) .
C21 C20 C23 C24 0.9(4) .
C19 C20 C23 C24 -179.3(2) .
C20 C23 C24 C25 -0.9(4) .
C21 C22 C25 C24 -0.8(4) .
C21 C22 C25 C26 178.7(2) .
C23 C24 C25 C22 0.8(4) .
C23 C24 C25 C26 -178.7(2) .
C22 C25 C26 C28 50.9(4) .
C24 C25 C26 C28 -129.6(3) .
C22 C25 C26 C27 -130.5(3) .
C24 C25 C26 C27 49.0(4) .
C28 C26 C27 C31 -0.8(4) .
C25 C26 C27 C31 -179.5(2) .
C33 O7 C28 C26 69.5(3) .
C33 O7 C28 C29 -110.7(3) .
C27 C26 C28 O7 -178.8(2) .
C25 C26 C28 O7 -0.2(4) .
C27 C26 C28 C29 1.4(4) .
C25 C26 C28 C29 -179.9(2) .
O7 C28 C29 C30 -179.4(2) .
C26 C28 C29 C30 0.4(4) .
O7 C28 C29 C34 2.7(4) .
C26 C28 C29 C34 -177.6(2) .
C28 C29 C30 C31 -2.9(4) .
C34 C29 C30 C31 175.1(2) .
C26 C27 C31 C30 -1.7(4) .
C26 C27 C31 C32 175.3(2) .
C29 C30 C31 C27 3.6(4) .
C29 C30 C31 C32 -173.5(2) .
Co1 O5 C32 O6 -29.1(4) 1_545
Co1 O5 C32 C31 149.77(18) 1_545
Co1 O6 C32 O5 100.4(3) 2_655
Co1 O6 C32 C31 -78.4(3) 2_655
C27 C31 C32 O5 -167.5(2) .
C30 C31 C32 O5 9.5(3) .
C27 C31 C32 O6 11.4(4) .
C30 C31 C32 O6 -171.6(2) .
C30 C29 C34 C36 -32.7(4) .
C28 C29 C34 C36 145.2(3) .
C30 C29 C34 C35 145.9(3) .
C28 C29 C34 C35 -36.2(4) .
C36 C34 C35 C39 0.5(4) .
C29 C34 C35 C39 -178.2(2) .
C35 C34 C36 C37 0.0(4) .
C29 C34 C36 C37 178.7(2) .
C34 C36 C37 C38 -0.3(4) .
C36 C37 C38 C39 0.1(4) .
C36 C37 C38 C40 -179.0(3) .
C34 C35 C39 C38 -0.7(4) .
C37 C38 C39 C35 0.4(4) .
C40 C38 C39 C35 179.5(3) .
C37 C38 C40 O3 -169.1(3) .
C39 C38 C40 O3 11.7(4) .
C37 C38 C40 O4 11.2(4) .
C39 C38 C40 O4 -167.9(3) .
