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#$Date: 2023-05-10 01:48:56 +0300 (Wed, 10 May 2023) $
#$Revision: 283633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712985.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_7712985
loop_
_publ_author_name
'Lin, Yilong'
'Zeng , Panyu'
'Wang , Die'
'Li, Tian-Tian'
'Wu, Liang-Hua'
'Zheng, Sheng-Run'
_publ_section_title
;
 A mixed-ligand Co(II) MOF synthesized from a single organic ligand to
 capture iodine and methyl iodide vapour
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01104F
_journal_year                    2023
_chemical_formula_sum            'C20 H16 Co2 N8 O4'
_chemical_formula_weight         550.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-26 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.418(13)
_cell_length_b                   32.433(16)
_cell_length_c                   6.875(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5668(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17034
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.952
_diffrn_reflns_theta_min         1.602
_exptl_absorpt_coefficient_mu    1.206
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       0.00013(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6373
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0491P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                4331
_reflns_number_total             6373
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01104f2.cif
_cod_data_source_block           1
_cod_original_cell_volume        5667(5)
_cod_database_code               7712985
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.889
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.74267(3) 0.25329(3) 0.12239(16) 0.0225(2) Uani 1 1 d . . . . .
Co2 Co 0.78227(3) 0.34156(2) -0.11455(18) 0.0265(2) Uani 1 1 d . . . . .
O3 O 0.74294(15) 0.28592(11) -0.1386(8) 0.0245(10) Uani 1 1 d . . . . .
N3 N 0.7861(2) 0.66106(17) 0.0462(9) 0.0281(15) Uani 1 1 d . . . . .
N6 N 0.7727(2) 0.65600(16) -0.2678(10) 0.0241(14) Uani 1 1 d . . . . .
N1 N 0.8208(2) 0.39765(15) -0.1008(10) 0.0274(13) Uani 1 1 d . . . . .
N5 N 0.7620(2) 0.69445(18) -0.2109(8) 0.0237(13) Uani 1 1 d . . . . .
C10 C 0.7864(2) 0.63593(18) -0.1081(13) 0.0263(14) Uani 1 1 d . . . . .
N4 N 0.7695(2) 0.69739(18) -0.0260(9) 0.0261(14) Uani 1 1 d . . . . .
N7 N 1.0737(2) 0.23026(18) 0.1011(10) 0.0336(15) Uani 1 1 d . . . . .
O2 O 0.82544(17) 0.24934(14) 0.0861(8) 0.0320(12) Uani 1 1 d . . . . .
C18 C 1.1175(2) 0.2540(2) 0.0979(11) 0.0306(16) Uani 1 1 d . . . . .
H18 H 1.116945 0.282368 0.076876 0.037 Uiso 1 1 calc R U . . .
N8 N 1.1607(2) 0.23289(15) 0.1276(10) 0.0277(12) Uani 1 1 d . . . . .
N2 N 0.8341(2) 0.46490(15) -0.0912(9) 0.0258(13) Uani 1 1 d . . . . .
O1 O 0.84887(16) 0.31059(14) -0.0522(6) 0.0288(12) Uani 1 1 d . . . . .
C1 C 0.7988(3) 0.43362(19) -0.1038(14) 0.0325(16) Uani 1 1 d . . . . .
H1 H 0.762712 0.437606 -0.113610 0.039 Uiso 1 1 calc R U . . .
C17 C 0.9293(3) 0.2248(2) 0.1109(13) 0.0342(17) Uani 1 1 d . . . . .
H17 H 0.903491 0.205773 0.144647 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8002(2) 0.59129(18) -0.1038(11) 0.0240(14) Uani 1 1 d . . . . .
C4 C 0.8236(2) 0.50789(18) -0.0930(10) 0.0228(15) Uani 1 1 d . . . . .
C16 C 0.9809(2) 0.2142(2) 0.1218(13) 0.0351(17) Uani 1 1 d . . . . .
H16 H 0.990017 0.187427 0.156363 0.042 Uiso 1 1 calc R U . . .
C15 C 1.0202(3) 0.2426(2) 0.0823(11) 0.0313(18) Uani 1 1 d . . . . .
C9 C 0.7715(3) 0.5206(2) -0.1179(18) 0.0464(19) Uani 1 1 d . . . . .
H9 H 0.744676 0.501243 -0.128005 0.056 Uiso 1 1 calc R U . . .
C2 C 0.8728(3) 0.4058(2) -0.0791(14) 0.049(2) Uani 1 1 d . . . . .
H2 H 0.898735 0.385693 -0.069361 0.059 Uiso 1 1 calc R U . . .
C8 C 0.7602(3) 0.5629(2) -0.1277(18) 0.050(2) Uani 1 1 d . . . . .
H8 H 0.725990 0.571748 -0.150131 0.060 Uiso 1 1 calc R U . . .
C19 C 1.0921(3) 0.1893(2) 0.1342(16) 0.054(2) Uani 1 1 d . . . . .
H19 H 1.071790 0.165475 0.143988 0.065 Uiso 1 1 calc R U . . .
C5 C 0.8619(3) 0.5359(2) -0.0716(13) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.896461 0.527494 -0.050329 0.054 Uiso 1 1 calc R U . . .
C11 C 0.8585(3) 0.2757(2) 0.0293(10) 0.0274(16) Uani 1 1 d . . . . .
C3 C 0.8818(3) 0.4456(2) -0.0736(14) 0.051(3) Uani 1 1 d . . . . .
H3 H 0.914430 0.458330 -0.060229 0.061 Uiso 1 1 calc R U . . .
C20 C 1.1431(3) 0.1920(2) 0.1478(14) 0.050(2) Uani 1 1 d . . . . .
H20 H 1.165233 0.169643 0.168445 0.060 Uiso 1 1 calc R U . . .
C12 C 0.9150(3) 0.2643(2) 0.0490(10) 0.0287(16) Uani 1 1 d . . . . .
C13 C 0.9547(3) 0.2930(2) 0.0163(11) 0.0335(18) Uani 1 1 d . . . . .
H13 H 0.945870 0.320063 -0.015199 0.040 Uiso 1 1 calc R U . . .
C14 C 1.0078(3) 0.2818(2) 0.0303(11) 0.0370(19) Uani 1 1 d . . . . .
H14 H 1.034164 0.300939 0.004364 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8494(3) 0.5782(2) -0.0819(14) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.876292 0.597526 -0.073211 0.053 Uiso 1 1 calc R U . . .
O1W O 0.7095(2) 0.37220(15) -0.1573(9) 0.0486(16) Uani 1 1 d . . . . .
H1WA H 0.688122 0.389923 -0.058915 0.073 Uiso 1 1 d R U . . .
H1WB H 0.685564 0.373594 -0.280386 0.073 Uiso 1 1 d R U . . .
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
O3 Co1 N4 91.2(2) . 4_645 ?
O3 Co1 N5 93.4(2) . 7_455 ?
N4 Co1 N5 173.2(3) 4_645 7_455 ?
O3 Co1 O3 167.56(13) . 6_655 ?
N4 Co1 O3 83.3(2) 4_645 6_655 ?
N5 Co1 O3 91.2(2) 7_455 6_655 ?
O3 Co1 O2 85.77(17) . . ?
N4 Co1 O2 92.1(2) 4_645 . ?
N5 Co1 O2 83.2(2) 7_455 . ?
O3 Co1 O2 83.30(17) 6_655 . ?
O3 Co1 N8 84.9(2) . 3_455 ?
N4 Co1 N8 92.6(2) 4_645 3_455 ?
N5 Co1 N8 92.9(2) 7_455 3_455 ?
O3 Co1 N8 106.4(2) 6_655 3_455 ?
O2 Co1 N8 169.6(2) . 3_455 ?
O1 Co2 N1 91.76(19) . . ?
O1 Co2 O3 89.32(17) . . ?
N1 Co2 O3 177.9(3) . . ?
O1 Co2 O1W 175.1(2) . . ?
N1 Co2 O1W 90.4(2) . . ?
O3 Co2 O1W 88.64(17) . . ?
O1 Co2 N3 99.16(19) . 7_454 ?
N1 Co2 N3 93.3(2) . 7_454 ?
O3 Co2 N3 84.8(2) . 7_454 ?
O1W Co2 N3 85.1(2) . 7_454 ?
O1 Co2 N6 83.71(19) . 7_455 ?
N1 Co2 N6 88.5(2) . 7_455 ?
O3 Co2 N6 93.4(2) . 7_455 ?
O1W Co2 N6 91.9(2) . 7_455 ?
N3 Co2 N6 176.55(19) 7_454 7_455 ?
Co2 O3 Co1 112.1(2) . . ?
Co2 O3 Co1 120.3(2) . 6_654 ?
Co1 O3 Co1 111.42(17) . 6_654 ?
C10 N3 N4 104.1(6) . . ?
C10 N3 Co2 140.3(5) . 7_455 ?
N4 N3 Co2 112.7(4) . 7_455 ?
C10 N6 N5 105.7(6) . . ?
C10 N6 Co2 144.5(5) . 7_454 ?
N5 N6 Co2 106.3(4) . 7_454 ?
C1 N1 C2 104.3(6) . . ?
C1 N1 Co2 126.0(5) . . ?
C2 N1 Co2 129.6(4) . . ?
N4 N5 N6 109.2(6) . . ?
N4 N5 Co1 120.8(5) . 7_454 ?
N6 N5 Co1 129.8(5) . 7_454 ?
N6 C10 N3 110.9(5) . . ?
N6 C10 C7 123.8(8) . . ?
N3 C10 C7 125.3(7) . . ?
N5 N4 N3 110.2(6) . . ?
N5 N4 Co1 121.4(5) . 4_655 ?
N3 N4 Co1 128.5(5) . 4_655 ?
C18 N7 C15 128.6(6) . . ?
C18 N7 C19 105.3(6) . . ?
C15 N7 C19 126.0(6) . . ?
C11 O2 Co1 131.0(4) . . ?
N8 C18 N7 112.8(6) . . ?
N8 C18 H18 123.6 . . ?
N7 C18 H18 123.6 . . ?
C18 N8 C20 104.0(6) . . ?
C18 N8 Co1 134.9(5) . 3 ?
C20 N8 Co1 120.7(4) . 3 ?
C1 N2 C3 104.4(5) . . ?
C1 N2 C4 127.6(5) . . ?
C3 N2 C4 128.0(6) . . ?
C11 O1 Co2 133.7(4) . . ?
N1 C1 N2 112.9(6) . . ?
N1 C1 H1 123.6 . . ?
N2 C1 H1 123.6 . . ?
C16 C17 C12 120.0(6) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C6 C7 C8 119.5(6) . . ?
C6 C7 C10 122.2(6) . . ?
C8 C7 C10 118.3(6) . . ?
C5 C4 C9 120.2(6) . . ?
C5 C4 N2 121.8(6) . . ?
C9 C4 N2 118.0(5) . . ?
C17 C16 C15 121.2(6) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C14 C15 C16 120.5(6) . . ?
C14 C15 N7 120.5(6) . . ?
C16 C15 N7 119.1(6) . . ?
C4 C9 C8 119.2(6) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C3 C2 N1 111.5(7) . . ?
C3 C2 H2 124.3 . . ?
N1 C2 H2 124.3 . . ?
C7 C8 C9 119.8(7) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C20 C19 N7 105.8(6) . . ?
C20 C19 H19 127.1 . . ?
N7 C19 H19 127.1 . . ?
C4 C5 C6 119.2(7) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
O2 C11 O1 127.2(6) . . ?
O2 C11 C12 116.6(6) . . ?
O1 C11 C12 116.1(6) . . ?
C2 C3 N2 106.9(7) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C19 C20 N8 112.0(6) . . ?
C19 C20 H20 124.0 . . ?
N8 C20 H20 124.0 . . ?
C13 C12 C17 118.2(6) . . ?
C13 C12 C11 121.4(6) . . ?
C17 C12 C11 120.3(6) . . ?
C12 C13 C14 121.0(7) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 118.9(7) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C7 C6 C5 122.0(6) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
Co2 O1W H1WA 128.6 . . ?
Co2 O1W H1WB 129.9 . . ?
H1WA O1W H1WB 101.5 . . ?
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 O3 2.083(6) . ?
Co1 N4 2.103(6) 4_645 ?
Co1 N5 2.104(6) 7_455 ?
Co1 O3 2.110(5) 6_655 ?
Co1 O2 2.122(5) . ?
Co1 N8 2.132(5) 3_455 ?
Co2 O1 2.015(4) . ?
Co2 N1 2.068(5) . ?
Co2 O3 2.070(4) . ?
Co2 O1W 2.120(5) . ?
Co2 N3 2.336(7) 7_454 ?
Co2 N6 2.398(7) 7_455 ?
N3 C10 1.337(10) . ?
N3 N4 1.346(8) . ?
N6 C10 1.323(10) . ?
N6 N5 1.335(7) . ?
N1 C1 1.294(7) . ?
N1 C2 1.355(8) . ?
N5 N4 1.289(7) . ?
C10 C7 1.490(8) . ?
N7 C18 1.354(8) . ?
N7 C15 1.423(8) . ?
N7 C19 1.428(9) . ?
O2 C11 1.260(8) . ?
C18 N8 1.311(8) . ?
C18 H18 0.9300 . ?
N8 C20 1.405(8) . ?
N2 C1 1.356(8) . ?
N2 C3 1.371(8) . ?
N2 C4 1.420(7) . ?
O1 C11 1.287(8) . ?
C1 H1 0.9300 . ?
C17 C16 1.358(8) . ?
C17 C12 1.400(9) . ?
C17 H17 0.9300 . ?
C7 C6 1.329(9) . ?
C7 C8 1.380(9) . ?
C4 C5 1.340(9) . ?
C4 C9 1.396(9) . ?
C16 C15 1.384(9) . ?
C16 H16 0.9300 . ?
C15 C14 1.360(9) . ?
C9 C8 1.403(9) . ?
C9 H9 0.9300 . ?
C2 C3 1.313(10) . ?
C2 H2 0.9300 . ?
C8 H8 0.9300 . ?
C19 C20 1.304(9) . ?
C19 H19 0.9300 . ?
C5 C6 1.412(9) . ?
C5 H5 0.9300 . ?
C11 C12 1.488(9) . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
C12 C13 1.392(10) . ?
C13 C14 1.401(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C6 H6 0.9300 . ?
O1W H1WA 1.0406 . ?
O1W H1WB 1.0433 . ?
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
C10 N6 N5 N4 0.5(8) . . . . ?
Co2 N6 N5 N4 -163.9(5) 7_454 . . . ?
C10 N6 N5 Co1 175.1(5) . . . 7_454 ?
Co2 N6 N5 Co1 10.6(6) 7_454 . . 7_454 ?
N5 N6 C10 N3 -1.7(7) . . . . ?
Co2 N6 C10 N3 151.9(6) 7_454 . . . ?
N5 N6 C10 C7 178.1(6) . . . . ?
Co2 N6 C10 C7 -28.3(11) 7_454 . . . ?
N4 N3 C10 N6 2.2(7) . . . . ?
Co2 N3 C10 N6 160.1(5) 7_455 . . . ?
N4 N3 C10 C7 -177.6(6) . . . . ?
Co2 N3 C10 C7 -19.7(11) 7_455 . . . ?
N6 N5 N4 N3 0.8(9) . . . . ?
Co1 N5 N4 N3 -174.3(4) 7_454 . . . ?
N6 N5 N4 Co1 179.8(4) . . . 4_655 ?
Co1 N5 N4 Co1 4.7(8) 7_454 . . 4_655 ?
C10 N3 N4 N5 -1.8(8) . . . . ?
Co2 N3 N4 N5 -166.7(5) 7_455 . . . ?
C10 N3 N4 Co1 179.4(5) . . . 4_655 ?
Co2 N3 N4 Co1 14.4(7) 7_455 . . 4_655 ?
C15 N7 C18 N8 177.3(7) . . . . ?
C19 N7 C18 N8 -0.9(10) . . . . ?
N7 C18 N8 C20 1.2(10) . . . . ?
N7 C18 N8 Co1 174.4(6) . . . 3 ?
C2 N1 C1 N2 1.9(11) . . . . ?
Co2 N1 C1 N2 179.5(5) . . . . ?
C3 N2 C1 N1 -1.7(10) . . . . ?
C4 N2 C1 N1 179.1(7) . . . . ?
N6 C10 C7 C6 106.8(9) . . . . ?
N3 C10 C7 C6 -73.4(11) . . . . ?
N6 C10 C7 C8 -71.8(11) . . . . ?
N3 C10 C7 C8 108.0(10) . . . . ?
C1 N2 C4 C5 177.3(9) . . . . ?
C3 N2 C4 C5 -1.7(12) . . . . ?
C1 N2 C4 C9 -2.7(13) . . . . ?
C3 N2 C4 C9 178.3(9) . . . . ?
C12 C17 C16 C15 3.4(14) . . . . ?
C17 C16 C15 C14 -0.4(13) . . . . ?
C17 C16 C15 N7 178.2(8) . . . . ?
C18 N7 C15 C14 9.3(13) . . . . ?
C19 N7 C15 C14 -172.9(8) . . . . ?
C18 N7 C15 C16 -169.3(8) . . . . ?
C19 N7 C15 C16 8.4(13) . . . . ?
C5 C4 C9 C8 2.3(15) . . . . ?
N2 C4 C9 C8 -177.6(9) . . . . ?
C1 N1 C2 C3 -1.4(12) . . . . ?
Co2 N1 C2 C3 -178.9(7) . . . . ?
C6 C7 C8 C9 3.5(16) . . . . ?
C10 C7 C8 C9 -177.9(10) . . . . ?
C4 C9 C8 C7 -2.9(17) . . . . ?
C18 N7 C19 C20 0.1(11) . . . . ?
C15 N7 C19 C20 -178.1(8) . . . . ?
C9 C4 C5 C6 -2.3(13) . . . . ?
N2 C4 C5 C6 177.6(8) . . . . ?
Co1 O2 C11 O1 -12.2(11) . . . . ?
Co1 O2 C11 C12 171.2(4) . . . . ?
Co2 O1 C11 O2 4.0(11) . . . . ?
Co2 O1 C11 C12 -179.3(4) . . . . ?
N1 C2 C3 N2 0.3(12) . . . . ?
C1 N2 C3 C2 0.8(10) . . . . ?
C4 N2 C3 C2 180.0(8) . . . . ?
N7 C19 C20 N8 0.6(12) . . . . ?
C18 N8 C20 C19 -1.1(11) . . . . ?
Co1 N8 C20 C19 -175.5(7) 3 . . . ?
C16 C17 C12 C13 -5.6(12) . . . . ?
C16 C17 C12 C11 177.6(8) . . . . ?
O2 C11 C12 C13 -171.0(7) . . . . ?
O1 C11 C12 C13 12.0(10) . . . . ?
O2 C11 C12 C17 5.8(10) . . . . ?
O1 C11 C12 C17 -171.2(7) . . . . ?
C17 C12 C13 C14 4.9(11) . . . . ?
C11 C12 C13 C14 -178.3(6) . . . . ?
C16 C15 C14 C13 -0.3(12) . . . . ?
N7 C15 C14 C13 -178.9(7) . . . . ?
C12 C13 C14 C15 -2.0(11) . . . . ?
C8 C7 C6 C5 -3.6(14) . . . . ?
C10 C7 C6 C5 177.9(8) . . . . ?
C4 C5 C6 C7 3.0(14) . . . . ?
