#------------------------------------------------------------------------------
#$Date: 2023-12-12 17:35:32 +0200 (Tue, 12 Dec 2023) $
#$Revision: 288255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/58/4345899.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_4345899
loop_
_publ_author_name
'Zou, Kang-Yu'
'Liu, Yi-Chen'
'Jiang, Yi-Fan'
'Yu, Cheng-Yan'
'Yue, Man-Li'
'Li, Zuo-Xi'
_publ_section_title
;
 Benzoate Acid-Dependent Lattice Dimension of Co-MOFs and MOF-Derived
 CoS2@CNTs with Tunable Pore Diameters for Supercapacitors.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6184
_journal_page_last               6196
_journal_paper_doi               10.1021/acs.inorgchem.7b00200
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C40 H28 Co2 N8 O8'
_chemical_formula_weight         866.56
_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                102.985(12)
_cell_angle_beta                 92.832(13)
_cell_angle_gamma                111.390(13)
_cell_formula_units_Z            2
_cell_length_a                   11.030(9)
_cell_length_b                   12.028(9)
_cell_length_c                   16.110(12)
_cell_measurement_reflns_used    7949
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.4
_cell_volume                     1919(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17750
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.077
_refine_diff_density_min         -1.556
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.1044
_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)+(0.1460P)²+17.4365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2715
_refine_ls_wR_factor_ref         0.2953
_reflns_number_gt                5168
_reflns_number_total             6528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00200_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4345899
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 0.34810(10) 1.18555(9) 0.55597(6) 0.0303(3) Uani 1 1 d .
Co2 Co 0.37371(9) 0.69915(8) 0.05504(6) 0.0270(3) Uani 1 1 d .
N1 N 0.2950(7) 1.0382(6) 0.6121(4) 0.0413(17) Uani 1 1 d .
N2 N 0.1751(7) 0.8587(7) 0.6347(5) 0.0428(17) Uani 1 1 d .
N3 N -0.2439(6) 0.3923(6) 0.5875(5) 0.0381(16) Uani 1 1 d .
N4 N -0.4468(6) 0.2526(6) 0.5765(4) 0.0372(15) Uani 1 1 d .
N5 N 0.3263(6) 0.5538(6) 0.1146(4) 0.0379(16) Uani 1 1 d .
N6 N 0.2048(6) 0.3744(6) 0.1405(4) 0.0379(16) Uani 1 1 d .
N7 N -0.2145(7) -0.0900(6) 0.0961(5) 0.0425(17) Uani 1 1 d .
N8 N -0.4202(6) -0.2284(6) 0.0740(4) 0.0332(14) Uani 1 1 d .
O1 O 0.3884(8) 1.2960(7) 0.4461(4) 0.066(2) Uani 1 1 d .
O2 O 0.3185(7) 1.0911(6) 0.4294(4) 0.0504(16) Uani 1 1 d .
O3 O 0.3557(6) 0.8255(5) 0.1595(4) 0.0403(13) Uani 1 1 d .
O4 O 0.3837(6) 0.8889(6) 0.0431(4) 0.0489(15) Uani 1 1 d .
O5 O 0.3438(5) 0.5904(6) -0.0699(4) 0.0459(15) Uani 1 1 d .
O6 O 0.1619(7) 0.6004(6) -0.0228(4) 0.0504(16) Uani 1 1 d .
O7 O 0.3237(6) 0.3179(6) -0.3503(4) 0.0519(17) Uani 1 1 d .
O8 O 0.1265(8) 0.1747(6) -0.4258(4) 0.064(2) Uani 1 1 d .
C1 C 0.1839(9) 0.9417(8) 0.5892(6) 0.0413(19) Uani 1 1 d .
H1 H 0.1183 0.9316 0.5463 0.050 Uiso 1 1 calc R
C2 C 0.3635(9) 1.0183(9) 0.6776(6) 0.051(2) Uani 1 1 d .
H2 H 0.4467 1.0714 0.7066 0.061 Uiso 1 1 calc R
C3 C 0.2912(9) 0.9106(9) 0.6926(7) 0.062(3) Uani 1 1 d .
H3 H 0.3141 0.8764 0.7342 0.075 Uiso 1 1 calc R
C4 C 0.0677(8) 0.7403(8) 0.6243(6) 0.0409(19) Uani 1 1 d .
C5 C -0.0564(10) 0.7184(9) 0.5847(7) 0.055(3) Uani 1 1 d .
H5 H -0.0717 0.7814 0.5673 0.066 Uiso 1 1 calc R
C6 C -0.1579(8) 0.6032(9) 0.5708(7) 0.052(2) Uani 1 1 d .
H6 H -0.2402 0.5889 0.5431 0.062 Uiso 1 1 calc R
C7 C -0.1371(8) 0.5096(7) 0.5979(6) 0.0387(18) Uani 1 1 d .
C8 C -0.0133(9) 0.5334(10) 0.6406(8) 0.065(3) Uani 1 1 d .
H8 H 0.0003 0.4730 0.6624 0.078 Uiso 1 1 calc R
C9 C 0.0901(9) 0.6475(9) 0.6506(8) 0.059(3) Uani 1 1 d .
H9 H 0.1740 0.6606 0.6751 0.071 Uiso 1 1 calc R
C10 C -0.3751(9) 0.3692(9) 0.5858(6) 0.046(2) Uani 1 1 d .
H10 H -0.4095 0.4301 0.5908 0.055 Uiso 1 1 calc R
C11 C -0.2351(8) 0.2772(8) 0.5770(6) 0.047(2) Uani 1 1 d .
H11 H -0.1588 0.2610 0.5750 0.057 Uiso 1 1 calc R
C12 C -0.3586(8) 0.1943(9) 0.5703(6) 0.047(2) Uani 1 1 d .
H12 H -0.3816 0.1098 0.5626 0.056 Uiso 1 1 calc R
C13 C 0.4014(8) 1.1727(8) 0.3118(5) 0.0373(18) Uani 1 1 d .
C14 C 0.3683(8) 1.0548(7) 0.2571(5) 0.0350(17) Uani 1 1 d .
H14 H 0.3209 0.9858 0.2759 0.042 Uiso 1 1 calc R
C15 C 0.4047(8) 1.0385(7) 0.1754(5) 0.0342(17) Uani 1 1 d .
C16 C 0.4720(10) 1.1410(8) 0.1466(6) 0.052(2) Uani 1 1 d .
H16 H 0.4940 1.1309 0.0912 0.062 Uiso 1 1 calc R
C17 C 0.5064(13) 1.2572(10) 0.1995(8) 0.071(3) Uani 1 1 d .
H17 H 0.5531 1.3256 0.1799 0.085 Uiso 1 1 calc R
C18 C 0.4723(10) 1.2751(8) 0.2831(7) 0.056(3) Uani 1 1 d .
H18 H 0.4970 1.3545 0.3188 0.068 Uiso 1 1 calc R
C19 C 0.3660(9) 1.1882(9) 0.3991(6) 0.047(2) Uani 1 1 d .
C20 C 0.3774(8) 0.9087(8) 0.1221(5) 0.0386(19) Uani 1 1 d .
C21 C 0.2204(9) 0.4502(8) 0.0885(6) 0.049(2) Uani 1 1 d .
H21 H 0.1623 0.4316 0.0389 0.059 Uiso 1 1 calc R
C22 C 0.3819(9) 0.5486(8) 0.1894(6) 0.048(2) Uani 1 1 d .
H22 H 0.4581 0.6089 0.2234 0.058 Uiso 1 1 calc R
C23 C 0.3093(10) 0.4424(9) 0.2065(6) 0.058(3) Uani 1 1 d .
H23 H 0.3261 0.4177 0.2551 0.069 Uiso 1 1 calc R
C24 C 0.0992(8) 0.2566(7) 0.1300(5) 0.0382(18) Uani 1 1 d .
C25 C -0.0235(9) 0.2324(8) 0.0863(7) 0.055(3) Uani 1 1 d .
H25 H -0.0374 0.2934 0.0652 0.066 Uiso 1 1 calc R
C26 C -0.1255(9) 0.1175(9) 0.0739(7) 0.059(3) Uani 1 1 d .
H26 H -0.2067 0.1016 0.0438 0.071 Uiso 1 1 calc R
C27 C -0.1066(8) 0.0257(8) 0.1065(6) 0.043(2) Uani 1 1 d .
C28 C 0.0143(9) 0.0512(9) 0.1505(8) 0.063(3) Uani 1 1 d .
H28 H 0.0270 -0.0085 0.1738 0.075 Uiso 1 1 calc R
C29 C 0.1192(10) 0.1653(9) 0.1610(7) 0.063(3) Uani 1 1 d .
H29 H 0.2016 0.1795 0.1885 0.076 Uiso 1 1 calc R
C30 C -0.3424(7) -0.1122(7) 0.0784(6) 0.041(2) Uani 1 1 d .
H30 H -0.3735 -0.0528 0.0701 0.049 Uiso 1 1 calc R
C31 C -0.2074(10) -0.1995(9) 0.1035(9) 0.067(3) Uani 1 1 d .
H31 H -0.1318 -0.2136 0.1155 0.080 Uiso 1 1 calc R
C32 C -0.3345(9) -0.2829(9) 0.0896(8) 0.058(3) Uani 1 1 d .
H32 H -0.3596 -0.3653 0.0905 0.069 Uiso 1 1 calc R
C33 C 0.1366(8) 0.4510(7) -0.1558(5) 0.0352(17) Uani 1 1 d .
C34 C 0.1961(8) 0.4104(7) -0.2232(5) 0.0338(17) Uani 1 1 d .
H34 H 0.2855 0.4529 -0.2231 0.041 Uiso 1 1 calc R
C35 C 0.1255(9) 0.3071(7) -0.2916(5) 0.0381(18) Uani 1 1 d .
C36 C -0.0032(11) 0.2428(8) -0.2889(6) 0.054(3) Uani 1 1 d .
H36 H -0.0503 0.1722 -0.3328 0.065 Uiso 1 1 calc R
C37 C -0.0669(11) 0.2802(10) -0.2216(6) 0.070(3) Uani 1 1 d .
H37 H -0.1552 0.2345 -0.2209 0.084 Uiso 1 1 calc R
C38 C 0.0025(9) 0.3861(9) -0.1558(6) 0.052(2) Uani 1 1 d .
H38 H -0.0400 0.4135 -0.1121 0.063 Uiso 1 1 calc R
C39 C 0.2171(9) 0.5533(7) -0.0797(5) 0.0407(19) Uani 1 1 d .
C40 C 0.1951(11) 0.2654(8) -0.3618(5) 0.050(2) 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'
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'
H H 0.0000 0.0000 '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
O7 Co1 O2 150.0(3) 1_566 .
O7 Co1 N1 100.9(3) 1_566 .
O2 Co1 N1 99.7(3) . .
O7 Co1 N4 98.3(3) 1_566 1_665
O2 Co1 N4 98.2(3) . 1_665
N1 Co1 N4 102.6(3) . 1_665
O7 Co1 O1 97.9(3) 1_566 .
O2 Co1 O1 59.9(3) . .
N1 Co1 O1 159.6(2) . .
N4 Co1 O1 82.3(3) 1_665 .
O3 Co2 O5 159.8(3) . .
O3 Co2 N8 95.7(2) . 1_665
O5 Co2 N8 98.0(2) . 1_665
O3 Co2 N5 95.1(2) . .
O5 Co2 N5 96.3(3) . .
N8 Co2 N5 102.8(2) 1_665 .
O3 Co2 O4 59.4(2) . .
O5 Co2 O4 106.2(2) . .
N8 Co2 O4 88.2(2) 1_665 .
N5 Co2 O4 153.5(2) . .
O3 Co2 O6 104.1(2) . .
O5 Co2 O6 59.9(2) . .
N8 Co2 O6 156.8(2) 1_665 .
N5 Co2 O6 87.4(2) . .
O4 Co2 O6 91.7(2) . .
O3 Co2 C20 29.6(2) . .
O5 Co2 C20 135.4(3) . .
N8 Co2 C20 89.9(3) 1_665 .
N5 Co2 C20 124.7(3) . .
O4 Co2 C20 29.9(2) . .
O6 Co2 C20 101.4(2) . .
C1 N1 C2 105.7(7) . .
C1 N1 Co1 124.4(6) . .
C2 N1 Co1 129.8(6) . .
C1 N2 C3 105.2(8) . .
C1 N2 C4 127.0(7) . .
C3 N2 C4 127.9(7) . .
C10 N3 C11 105.3(7) . .
C10 N3 C7 127.7(7) . .
C11 N3 C7 127.0(7) . .
C10 N4 C12 105.2(7) . .
C10 N4 Co1 121.4(5) . 1_445
C12 N4 Co1 132.6(6) . 1_445
C21 N5 C22 105.6(7) . .
C21 N5 Co2 124.1(5) . .
C22 N5 Co2 129.9(5) . .
C21 N6 C23 102.6(7) . .
C21 N6 C24 126.7(6) . .
C23 N6 C24 130.6(7) . .
C30 N7 C31 106.7(7) . .
C30 N7 C27 126.4(7) . .
C31 N7 C27 126.9(7) . .
C30 N8 C32 104.1(7) . .
C30 N8 Co2 125.8(5) . 1_445
C32 N8 Co2 130.0(6) . 1_445
C19 O1 Co1 81.5(6) . .
C19 O2 Co1 96.7(5) . .
C20 O3 Co2 94.5(5) . .
C20 O4 Co2 83.8(5) . .
C39 O5 Co2 95.4(5) . .
C39 O6 Co2 84.3(5) . .
C40 O7 Co1 95.2(5) . 1_544
N1 C1 N2 112.5(7) . .
N1 C1 H1 123.8 . .
N2 C1 H1 123.8 . .
C3 C2 N1 109.1(8) . .
C3 C2 H2 125.4 . .
N1 C2 H2 125.4 . .
C2 C3 N2 107.5(8) . .
C2 C3 H3 126.3 . .
N2 C3 H3 126.3 . .
C9 C4 C5 119.8(8) . .
C9 C4 N2 119.9(7) . .
C5 C4 N2 120.3(8) . .
C4 C5 C6 120.5(8) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C7 C6 C5 120.3(8) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C8 119.0(8) . .
C6 C7 N3 120.3(7) . .
C8 C7 N3 120.5(8) . .
C9 C8 C7 120.4(9) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C4 C9 C8 119.8(8) . .
C4 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
N4 C10 N3 112.7(7) . .
N4 C10 H10 123.7 . .
N3 C10 H10 123.7 . .
C12 C11 N3 106.5(7) . .
C12 C11 H11 126.8 . .
N3 C11 H11 126.8 . .
C11 C12 N4 110.4(8) . .
C11 C12 H12 124.8 . .
N4 C12 H12 124.8 . .
C18 C13 C14 118.8(8) . .
C18 C13 C19 120.5(8) . .
C14 C13 C19 120.6(8) . .
C15 C14 C13 121.3(8) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C16 C15 C14 119.4(7) . .
C16 C15 C20 121.4(7) . .
C14 C15 C20 119.0(7) . .
C17 C16 C15 120.1(9) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C18 121.1(11) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C13 C18 C17 119.2(8) . .
C13 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
O1 C19 O2 120.6(8) . .
O1 C19 C13 120.0(9) . .
O2 C19 C13 119.3(8) . .
O3 C20 O4 121.5(7) . .
O3 C20 C15 118.3(7) . .
O4 C20 C15 120.1(8) . .
O3 C20 Co2 55.8(4) . .
O4 C20 Co2 66.2(4) . .
C15 C20 Co2 167.8(6) . .
N5 C21 N6 113.6(7) . .
N5 C21 H21 123.2 . .
N6 C21 H21 123.2 . .
C23 C22 N5 108.7(7) . .
C23 C22 H22 125.6 . .
N5 C22 H22 125.6 . .
C22 C23 N6 109.4(8) . .
C22 C23 H23 125.3 . .
N6 C23 H23 125.3 . .
C29 C24 C25 119.5(8) . .
C29 C24 N6 120.5(7) . .
C25 C24 N6 120.0(7) . .
C26 C25 C24 120.4(8) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C27 120.4(8) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C28 C27 C26 118.8(8) . .
C28 C27 N7 121.8(8) . .
C26 C27 N7 119.4(7) . .
C27 C28 C29 121.4(8) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
C24 C29 C28 119.6(8) . .
C24 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
N8 C30 N7 112.8(7) . .
N8 C30 H30 123.6 . .
N7 C30 H30 123.6 . .
C32 C31 N7 105.8(8) . .
C32 C31 H31 127.1 . .
N7 C31 H31 127.1 . .
C31 C32 N8 110.6(8) . .
C31 C32 H32 124.7 . .
N8 C32 H32 124.7 . .
C34 C33 C38 118.9(7) . .
C34 C33 C39 120.4(7) . .
C38 C33 C39 120.3(7) . .
C33 C34 C35 121.8(8) . .
C33 C34 H34 119.1 . .
C35 C34 H34 119.1 . .
C36 C35 C34 118.4(8) . .
C36 C35 C40 121.8(8) . .
C34 C35 C40 119.6(8) . .
C35 C36 C37 121.6(8) . .
C35 C36 H36 119.2 . .
C37 C36 H36 119.2 . .
C38 C37 C36 119.7(10) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C37 C38 C33 119.5(9) . .
C37 C38 H38 120.3 . .
C33 C38 H38 120.3 . .
O6 C39 O5 119.8(7) . .
O6 C39 C33 120.4(8) . .
O5 C39 C33 119.7(7) . .
O8 C40 O7 124.2(8) . .
O8 C40 C35 118.1(10) . .
O7 C40 C35 117.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O7 2.039(5) 1_566
Co1 O2 2.043(6) .
Co1 N1 2.077(7) .
Co1 N4 2.086(7) 1_665
Co1 O1 2.408(8) .
Co2 O3 2.070(5) .
Co2 O5 2.075(6) .
Co2 N8 2.094(7) 1_665
Co2 N5 2.095(7) .
Co2 O4 2.296(7) .
Co2 O6 2.337(7) .
Co2 C20 2.494(8) .
N1 C1 1.308(11) .
N1 C2 1.382(11) .
N2 C1 1.344(11) .
N2 C3 1.392(11) .
N2 C4 1.450(11) .
N3 C10 1.369(10) .
N3 C11 1.397(10) .
N3 C7 1.438(10) .
N4 C10 1.304(12) .
N4 C12 1.388(10) .
N4 Co1 2.086(7) 1_445
N5 C21 1.322(11) .
N5 C22 1.349(11) .
N6 C21 1.344(11) .
N6 C23 1.388(10) .
N6 C24 1.436(10) .
N7 C30 1.339(10) .
N7 C31 1.378(11) .
N7 C27 1.432(11) .
N8 C30 1.330(10) .
N8 C32 1.375(11) .
N8 Co2 2.094(7) 1_445
O1 C19 1.274(11) .
O2 C19 1.309(12) .
O3 C20 1.237(10) .
O4 C20 1.251(10) .
O5 C39 1.292(11) .
O6 C39 1.267(10) .
O7 C40 1.309(12) .
O7 Co1 2.039(5) 1_544
O8 C40 1.281(11) .
C1 H1 0.9300 .
C2 C3 1.333(13) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C9 1.376(12) .
C4 C5 1.387(12) .
C5 C6 1.389(13) .
C5 H5 0.9300 .
C6 C7 1.381(12) .
C6 H6 0.9300 .
C7 C8 1.398(11) .
C8 C9 1.396(13) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.344(13) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.390(13) .
C13 C14 1.396(11) .
C13 C19 1.467(12) .
C14 C15 1.388(11) .
C14 H14 0.9300 .
C15 C16 1.382(12) .
C15 C20 1.515(10) .
C16 C17 1.367(13) .
C16 H16 0.9300 .
C17 C18 1.408(16) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C21 H21 0.9300 .
C22 C23 1.336(13) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C29 1.384(12) .
C24 C25 1.393(11) .
C25 C26 1.391(12) .
C25 H25 0.9300 .
C26 C27 1.398(12) .
C26 H26 0.9300 .
C27 C28 1.374(12) .
C28 C29 1.404(14) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.365(13) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.385(11) .
C33 C38 1.399(12) .
C33 C39 1.491(10) .
C34 C35 1.399(10) .
C34 H34 0.9300 .
C35 C36 1.354(13) .
C35 C40 1.494(12) .
C36 C37 1.400(15) .
C36 H36 0.9300 .
C37 C38 1.390(12) .
C37 H37 0.9300 .
C38 H38 0.9300 .
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
O7 Co1 N1 C1 105.6(7) 1_566
O2 Co1 N1 C1 -52.5(7) .
N4 Co1 N1 C1 -153.2(7) 1_665
O1 Co1 N1 C1 -51.4(11) .
O7 Co1 N1 C2 -75.1(8) 1_566
O2 Co1 N1 C2 126.9(8) .
N4 Co1 N1 C2 26.1(8) 1_665
O1 Co1 N1 C2 128.0(9) .
O3 Co2 N5 C21 115.4(7) .
O5 Co2 N5 C21 -47.9(8) .
N8 Co2 N5 C21 -147.6(7) 1_665
O4 Co2 N5 C21 100.0(8) .
O6 Co2 N5 C21 11.4(7) .
C20 Co2 N5 C21 113.5(7) .
O3 Co2 N5 C22 -55.9(8) .
O5 Co2 N5 C22 140.8(8) .
N8 Co2 N5 C22 41.2(8) 1_665
O4 Co2 N5 C22 -71.2(10) .
O6 Co2 N5 C22 -159.8(8) .
C20 Co2 N5 C22 -57.7(9) .
O7 Co1 O1 C19 -165.2(5) 1_566
O2 Co1 O1 C19 -6.8(5) .
N1 Co1 O1 C19 -8.0(10) .
N4 Co1 O1 C19 97.4(5) 1_665
O7 Co1 O2 C19 53.4(8) 1_566
N1 Co1 O2 C19 -173.8(5) .
N4 Co1 O2 C19 -69.5(5) 1_665
O1 Co1 O2 C19 6.6(5) .
O5 Co2 O3 C20 -52.6(9) .
N8 Co2 O3 C20 79.7(5) 1_665
N5 Co2 O3 C20 -176.9(5) .
O4 Co2 O3 C20 -4.8(5) .
O6 Co2 O3 C20 -88.3(5) .
O3 Co2 O4 C20 4.8(5) .
O5 Co2 O4 C20 169.3(5) .
N8 Co2 O4 C20 -92.9(5) 1_665
N5 Co2 O4 C20 22.6(8) .
O6 Co2 O4 C20 110.2(5) .
O3 Co2 O5 C39 -45.0(9) .
N8 Co2 O5 C39 -177.0(5) 1_665
N5 Co2 O5 C39 79.1(5) .
O4 Co2 O5 C39 -86.6(5) .
O6 Co2 O5 C39 -4.3(5) .
C20 Co2 O5 C39 -79.1(6) .
O3 Co2 O6 C39 170.9(5) .
O5 Co2 O6 C39 4.3(5) .
N8 Co2 O6 C39 22.9(8) 1_665
N5 Co2 O6 C39 -94.4(5) .
O4 Co2 O6 C39 112.1(5) .
C20 Co2 O6 C39 140.6(5) .
C2 N1 C1 N2 -0.7(10) .
Co1 N1 C1 N2 178.8(5) .
C3 N2 C1 N1 1.4(11) .
C4 N2 C1 N1 -178.1(8) .
C1 N1 C2 C3 -0.4(11) .
Co1 N1 C2 C3 -179.8(7) .
N1 C2 C3 N2 1.2(13) .
C1 N2 C3 C2 -1.6(12) .
C4 N2 C3 C2 177.9(9) .
C1 N2 C4 C9 156.0(10) .
C3 N2 C4 C9 -23.4(15) .
C1 N2 C4 C5 -21.3(14) .
C3 N2 C4 C5 159.3(11) .
C9 C4 C5 C6 -0.5(16) .
N2 C4 C5 C6 176.8(9) .
C4 C5 C6 C7 1.3(16) .
C5 C6 C7 C8 1.0(16) .
C5 C6 C7 N3 176.7(9) .
C10 N3 C7 C6 -28.5(14) .
C11 N3 C7 C6 151.5(10) .
C10 N3 C7 C8 147.2(10) .
C11 N3 C7 C8 -32.8(14) .
C6 C7 C8 C9 -4.1(17) .
N3 C7 C8 C9 -179.9(10) .
C5 C4 C9 C8 -2.6(17) .
N2 C4 C9 C8 -179.9(10) .
C7 C8 C9 C4 5.0(18) .
C12 N4 C10 N3 -0.9(10) .
Co1 N4 C10 N3 -172.1(5) 1_445
C11 N3 C10 N4 0.8(10) .
C7 N3 C10 N4 -179.2(8) .
C10 N3 C11 C12 -0.3(10) .
C7 N3 C11 C12 179.7(8) .
N3 C11 C12 N4 -0.2(11) .
C10 N4 C12 C11 0.7(10) .
Co1 N4 C12 C11 170.4(7) 1_445
C18 C13 C14 C15 -0.1(12) .
C19 C13 C14 C15 -177.9(7) .
C13 C14 C15 C16 -1.7(12) .
C13 C14 C15 C20 174.3(7) .
C14 C15 C16 C17 2.3(14) .
C20 C15 C16 C17 -173.6(9) .
C15 C16 C17 C18 -1.1(18) .
C14 C13 C18 C17 1.3(15) .
C19 C13 C18 C17 179.1(10) .
C16 C17 C18 C13 -0.7(18) .
Co1 O1 C19 O2 10.7(8) .
Co1 O1 C19 C13 -165.4(7) .
Co1 O2 C19 O1 -12.6(9) .
Co1 O2 C19 C13 163.6(6) .
C18 C13 C19 O1 7.2(13) .
C14 C13 C19 O1 -175.0(8) .
C18 C13 C19 O2 -168.9(9) .
C14 C13 C19 O2 8.8(12) .
Co2 O3 C20 O4 8.9(8) .
Co2 O3 C20 C15 -167.5(6) .
Co2 O4 C20 O3 -8.1(8) .
Co2 O4 C20 C15 168.3(7) .
C16 C15 C20 O3 157.6(8) .
C14 C15 C20 O3 -18.3(11) .
C16 C15 C20 O4 -18.9(12) .
C14 C15 C20 O4 165.2(7) .
C16 C15 C20 Co2 100(3) .
C14 C15 C20 Co2 -76(3) .
O5 Co2 C20 O3 157.0(4) .
N8 Co2 C20 O3 -101.8(5) 1_665
N5 Co2 C20 O3 3.8(6) .
O4 Co2 C20 O3 171.7(8) .
O6 Co2 C20 O3 98.6(5) .
O3 Co2 C20 O4 -171.7(8) .
O5 Co2 C20 O4 -14.7(6) .
N8 Co2 C20 O4 86.5(5) 1_665
N5 Co2 C20 O4 -167.9(4) .
O6 Co2 C20 O4 -73.1(5) .
O3 Co2 C20 C15 64(3) .
O5 Co2 C20 C15 -139(3) .
N8 Co2 C20 C15 -37(3) 1_665
N5 Co2 C20 C15 68(3) .
O4 Co2 C20 C15 -124(3) .
O6 Co2 C20 C15 163(3) .
C22 N5 C21 N6 -2.0(11) .
Co2 N5 C21 N6 -175.0(6) .
C23 N6 C21 N5 2.7(11) .
C24 N6 C21 N5 179.2(8) .
C21 N5 C22 C23 0.3(11) .
Co2 N5 C22 C23 172.8(7) .
N5 C22 C23 N6 1.4(12) .
C21 N6 C23 C22 -2.5(12) .
C24 N6 C23 C22 -178.7(9) .
C21 N6 C24 C29 151.2(10) .
C23 N6 C24 C29 -33.4(15) .
C21 N6 C24 C25 -27.1(14) .
C23 N6 C24 C25 148.3(11) .
C29 C24 C25 C26 0.1(17) .
N6 C24 C25 C26 178.4(10) .
C24 C25 C26 C27 1.1(18) .
C25 C26 C27 C28 -0.2(17) .
C25 C26 C27 N7 177.4(10) .
C30 N7 C27 C28 158.7(10) .
C31 N7 C27 C28 -20.3(16) .
C30 N7 C27 C26 -18.8(15) .
C31 N7 C27 C26 162.1(11) .
C26 C27 C28 C29 -1.9(18) .
N7 C27 C28 C29 -179.4(10) .
C25 C24 C29 C28 -2.2(17) .
N6 C24 C29 C28 179.5(10) .
C27 C28 C29 C24 3.1(19) .
C32 N8 C30 N7 -0.4(11) .
Co2 N8 C30 N7 176.2(6) 1_445
C31 N7 C30 N8 0.3(11) .
C27 N7 C30 N8 -178.9(8) .
C30 N7 C31 C32 -0.1(13) .
C27 N7 C31 C32 179.1(9) .
N7 C31 C32 N8 -0.2(14) .
C30 N8 C32 C31 0.4(12) .
Co2 N8 C32 C31 -176.1(8) 1_445
C38 C33 C34 C35 0.7(12) .
C39 C33 C34 C35 173.8(7) .
C33 C34 C35 C36 -3.0(12) .
C33 C34 C35 C40 -178.6(7) .
C34 C35 C36 C37 2.5(14) .
C40 C35 C36 C37 178.0(9) .
C35 C36 C37 C38 0.3(17) .
C36 C37 C38 C33 -2.7(16) .
C34 C33 C38 C37 2.2(14) .
C39 C33 C38 C37 -170.9(9) .
Co2 O6 C39 O5 -7.0(8) .
Co2 O6 C39 C33 170.1(7) .
Co2 O5 C39 O6 7.9(9) .
Co2 O5 C39 C33 -169.2(7) .
C34 C33 C39 O6 171.6(7) .
C38 C33 C39 O6 -15.4(12) .
C34 C33 C39 O5 -11.3(12) .
C38 C33 C39 O5 161.7(8) .
Co1 O7 C40 O8 -11.3(10) 1_544
Co1 O7 C40 C35 163.1(6) 1_544
C36 C35 C40 O8 8.2(12) .
C34 C35 C40 O8 -176.3(7) .
C36 C35 C40 O7 -166.5(9) .
C34 C35 C40 O7 9.0(12) .
