#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:37:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180346 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/15/7201589.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_7201589
loop_
_publ_author_name
'Du, Miao'
'Zhang, Zhi-Hui'
'You, Yan-Ping'
'Zhao, Xiao-Jun'
_publ_section_title
;
 R-Isophthalate (R = --H, --NO2, and --COOH) as modular building blocks
 for mixed-ligand coordination polymers incorporated with a versatile
 connector 4-amino-3,5-bis(3-pyridyl)-1,2,4-triazole
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              306
_journal_paper_doi               10.1039/b711447h
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C20 H19 Co N7 O9'
_chemical_formula_weight         560.35
_chemical_name_systematic
;
?
;
_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                102.845(5)
_cell_angle_beta                 99.713(5)
_cell_angle_gamma                92.635(6)
_cell_formula_units_Z            2
_cell_length_a                   8.335(4)
_cell_length_b                   10.926(5)
_cell_length_c                   13.175(6)
_cell_measurement_reflns_used    3282
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.20
_cell_volume                     1148.7(9)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'APEX II 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  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6174
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.813717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0270
_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)+(0.0395P)²+0.4319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                3417
_reflns_number_total             3966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711447h.txt
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201589
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 0.5000 1.0000 0.0000 0.02127(10) Uani 1 2 d S . .
Co2 Co 0.5000 0.5000 0.5000 0.02207(10) Uani 1 2 d S . .
O1 O 0.41495(17) 0.50472(12) 0.34697(10) 0.0300(3) Uani 1 1 d . . .
O2 O 0.3483(2) 0.30592(13) 0.25766(11) 0.0444(4) Uani 1 1 d . . .
O3 O 0.3661(2) 0.85480(13) 0.17387(11) 0.0439(4) Uani 1 1 d . . .
O4 O 0.44247(16) 0.81632(12) 0.01584(10) 0.0297(3) Uani 1 1 d . . .
O5 O 0.0514(2) 0.27183(17) -0.11454(13) 0.0605(5) Uani 1 1 d . . .
O6 O 0.1499(4) 0.3914(2) -0.20186(14) 0.1013(9) Uani 1 1 d . . .
O7 O 0.41560(16) 0.30491(12) 0.46849(10) 0.0312(3) Uani 1 1 d . . .
H7A H 0.3521 0.2683 0.4988 0.047 Uiso 1 1 d R . .
H7B H 0.3989 0.2848 0.4012 0.047 Uiso 1 1 d R . .
O8 O 0.39557(17) 1.07726(13) 0.12892(11) 0.0336(3) Uani 1 1 d . . .
H8A H 0.4073 1.1487 0.1725 0.050 Uiso 1 1 d R . .
H8B H 0.3872 1.0125 0.1541 0.050 Uiso 1 1 d R . .
N1 N 0.28129(19) 0.57309(15) 0.54462(12) 0.0275(4) Uani 1 1 d . . .
N2 N -0.1647(2) 0.82269(17) 0.46370(14) 0.0355(4) Uani 1 1 d . . .
N3 N -0.2106(2) 0.89924(18) 0.39476(14) 0.0375(4) Uani 1 1 d . . .
N4 N 0.03834(18) 0.84993(15) 0.38371(12) 0.0239(3) Uani 1 1 d . . .
N5 N 0.1902(2) 0.83496(19) 0.35150(16) 0.0418(5) Uani 1 1 d . . .
H5A H 0.1651 0.8143 0.2803 0.063 Uiso 1 1 d R . .
H5B H 0.2513 0.9090 0.3773 0.063 Uiso 1 1 d R . .
N6 N -0.26392(19) 1.01824(15) 0.10606(12) 0.0283(4) Uani 1 1 d . . .
N7 N 0.1377(3) 0.36273(18) -0.11917(14) 0.0500(5) Uani 1 1 d . . .
C1 C 0.0707(2) 0.71064(17) 0.51656(14) 0.0249(4) Uani 1 1 d . . .
C2 C 0.2090(2) 0.65388(18) 0.49228(14) 0.0272(4) Uani 1 1 d . . .
H2 H 0.2539 0.6727 0.4370 0.033 Uiso 1 1 calc R . .
C3 C 0.2173(2) 0.5464(2) 0.62450(16) 0.0330(5) Uani 1 1 d . . .
H3 H 0.2669 0.4906 0.6613 0.040 Uiso 1 1 calc R . .
C4 C 0.0802(3) 0.5989(2) 0.65416(17) 0.0381(5) Uani 1 1 d . . .
H4 H 0.0384 0.5787 0.7101 0.046 Uiso 1 1 calc R . .
C5 C 0.0059(2) 0.6815(2) 0.60013(16) 0.0333(5) Uani 1 1 d . . .
H5 H -0.0868 0.7175 0.6192 0.040 Uiso 1 1 calc R . .
C6 C -0.0156(2) 0.79362(18) 0.45587(14) 0.0254(4) Uani 1 1 d . . .
C7 C -0.0880(2) 0.91341(18) 0.34678(15) 0.0261(4) Uani 1 1 d . . .
C8 C -0.0940(2) 0.97818(17) 0.25954(14) 0.0254(4) Uani 1 1 d . . .
C9 C -0.2429(2) 0.96892(19) 0.19110(15) 0.0282(4) Uani 1 1 d . . .
H9 H -0.3325 0.9262 0.2052 0.034 Uiso 1 1 calc R . .
C10 C -0.1338(2) 1.0796(2) 0.08731(16) 0.0342(5) Uani 1 1 d . . .
H10 H -0.1459 1.1133 0.0279 0.041 Uiso 1 1 calc R . .
C11 C 0.0169(2) 1.0951(2) 0.15178(17) 0.0375(5) Uani 1 1 d . . .
H11 H 0.1037 1.1401 0.1366 0.045 Uiso 1 1 calc R . .
C12 C 0.0389(2) 1.04346(19) 0.23921(16) 0.0325(5) Uani 1 1 d . . .
H12 H 0.1403 1.0523 0.2834 0.039 Uiso 1 1 calc R . .
C13 C 0.3686(2) 0.42111(18) 0.26324(14) 0.0262(4) Uani 1 1 d . . .
C14 C 0.3339(2) 0.46974(18) 0.16396(14) 0.0273(4) Uani 1 1 d . . .
C15 C 0.3736(2) 0.59569(18) 0.16893(15) 0.0280(4) Uani 1 1 d . . .
H15 H 0.4184 0.6490 0.2341 0.034 Uiso 1 1 calc R . .
C16 C 0.3483(2) 0.64459(18) 0.07918(14) 0.0270(4) Uani 1 1 d . . .
C17 C 0.3887(2) 0.78366(18) 0.09073(15) 0.0272(4) Uani 1 1 d . . .
C18 C 0.2785(3) 0.56596(19) -0.01749(15) 0.0334(5) Uani 1 1 d . . .
H18 H 0.2648 0.5952 -0.0792 0.040 Uiso 1 1 calc R . .
C19 C 0.2298(3) 0.44293(19) -0.01953(15) 0.0348(5) Uani 1 1 d . . .
C20 C 0.2581(3) 0.39147(19) 0.06788(15) 0.0330(5) Uani 1 1 d . . .
H20 H 0.2273 0.3071 0.0626 0.040 Uiso 1 1 calc R . .
O9 O 0.4720(2) 0.0355(2) 0.38831(18) 0.0795(6) Uani 1 1 d . . .
H9A H 0.5148 0.1084 0.4224 0.119 Uiso 1 1 d R . .
H9B H 0.5367 -0.0211 0.3739 0.119 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'
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
O8 Co1 O8 180.00(7) 2_675 . ?
O8 Co1 O4 91.28(6) 2_675 2_675 ?
O8 Co1 O4 88.72(6) . 2_675 ?
O8 Co1 O4 88.72(6) 2_675 . ?
O8 Co1 O4 91.28(6) . . ?
O4 Co1 O4 180.00(7) 2_675 . ?
O8 Co1 N6 89.19(6) 2_675 2_575 ?
O8 Co1 N6 90.81(6) . 2_575 ?
O4 Co1 N6 92.59(6) 2_675 2_575 ?
O4 Co1 N6 87.41(6) . 2_575 ?
O8 Co1 N6 90.81(6) 2_675 1_655 ?
O8 Co1 N6 89.19(6) . 1_655 ?
O4 Co1 N6 87.41(6) 2_675 1_655 ?
O4 Co1 N6 92.59(6) . 1_655 ?
N6 Co1 N6 180.00(9) 2_575 1_655 ?
O1 Co2 O1 180.0 . 2_666 ?
O1 Co2 O7 91.07(5) . . ?
O1 Co2 O7 88.93(5) 2_666 . ?
O1 Co2 O7 88.93(5) . 2_666 ?
O1 Co2 O7 91.07(5) 2_666 2_666 ?
O7 Co2 O7 180.0 . 2_666 ?
O1 Co2 N1 89.74(6) . 2_666 ?
O1 Co2 N1 90.26(6) 2_666 2_666 ?
O7 Co2 N1 83.46(6) . 2_666 ?
O7 Co2 N1 96.54(6) 2_666 2_666 ?
O1 Co2 N1 90.26(6) . . ?
O1 Co2 N1 89.74(6) 2_666 . ?
O7 Co2 N1 96.54(6) . . ?
O7 Co2 N1 83.46(6) 2_666 . ?
N1 Co2 N1 180.0 2_666 . ?
C13 O1 Co2 133.62(12) . . ?
C17 O4 Co1 128.12(12) . . ?
Co2 O7 H7A 129.5 . . ?
Co2 O7 H7B 101.3 . . ?
H7A O7 H7B 117.2 . . ?
Co1 O8 H8A 134.3 . . ?
Co1 O8 H8B 99.0 . . ?
H8A O8 H8B 117.1 . . ?
C3 N1 C2 118.44(17) . . ?
C3 N1 Co2 123.50(13) . . ?
C2 N1 Co2 118.00(12) . . ?
C6 N2 N3 107.98(16) . . ?
C7 N3 N2 107.36(15) . . ?
C6 N4 C7 105.94(15) . . ?
C6 N4 N5 124.88(15) . . ?
C7 N4 N5 129.04(15) . . ?
N4 N5 H5A 104.2 . . ?
N4 N5 H5B 107.3 . . ?
H5A N5 H5B 113.0 . . ?
C10 N6 C9 117.35(16) . . ?
C10 N6 Co1 120.50(13) . 1_455 ?
C9 N6 Co1 122.15(13) . 1_455 ?
O6 N7 O5 123.3(2) . . ?
O6 N7 C19 118.4(2) . . ?
O5 N7 C19 118.26(18) . . ?
C2 C1 C5 117.41(17) . . ?
C2 C1 C6 123.76(17) . . ?
C5 C1 C6 118.74(17) . . ?
N1 C2 C1 123.19(17) . . ?
N1 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
N1 C3 C4 122.23(18) . . ?
N1 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 119.25(19) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C1 119.49(18) . . ?
C4 C5 H5 120.3 . . ?
C1 C5 H5 120.3 . . ?
N2 C6 N4 109.13(16) . . ?
N2 C6 C1 122.65(17) . . ?
N4 C6 C1 128.21(16) . . ?
N3 C7 N4 109.57(16) . . ?
N3 C7 C8 124.19(16) . . ?
N4 C7 C8 126.00(16) . . ?
C12 C8 C9 118.18(17) . . ?
C12 C8 C7 124.62(17) . . ?
C9 C8 C7 117.16(17) . . ?
N6 C9 C8 123.46(18) . . ?
N6 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
N6 C10 C11 123.01(18) . . ?
N6 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C10 C11 C12 119.61(19) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C8 118.37(18) . . ?
C11 C12 H12 120.8 . . ?
C8 C12 H12 120.8 . . ?
O2 C13 O1 125.42(17) . . ?
O2 C13 C14 119.83(16) . . ?
O1 C13 C14 114.74(16) . . ?
C15 C14 C20 119.18(17) . . ?
C15 C14 C13 119.52(16) . . ?
C20 C14 C13 121.28(17) . . ?
C14 C15 C16 121.81(17) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C18 C16 C15 119.21(18) . . ?
C18 C16 C17 121.60(17) . . ?
C15 C16 C17 119.10(16) . . ?
O3 C17 O4 126.43(18) . . ?
O3 C17 C16 116.32(16) . . ?
O4 C17 C16 117.25(16) . . ?
C19 C18 C16 118.05(18) . . ?
C19 C18 H18 121.0 . . ?
C16 C18 H18 121.0 . . ?
C18 C19 C20 123.59(18) . . ?
C18 C19 N7 118.54(17) . . ?
C20 C19 N7 117.83(18) . . ?
C19 C20 C14 117.94(18) . . ?
C19 C20 H20 121.0 . . ?
C14 C20 H20 121.0 . . ?
H9A O9 H9B 117.1 . . ?
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 O8 2.0698(14) 2_675 ?
Co1 O8 2.0698(14) . ?
Co1 O4 2.1054(15) 2_675 ?
Co1 O4 2.1054(15) . ?
Co1 N6 2.1856(17) 2_575 ?
Co1 N6 2.1856(17) 1_655 ?
Co2 O1 2.0340(15) . ?
Co2 O1 2.0340(15) 2_666 ?
Co2 O7 2.1404(16) . ?
Co2 O7 2.1404(16) 2_666 ?
Co2 N1 2.1433(17) 2_666 ?
Co2 N1 2.1433(17) . ?
O1 C13 1.256(2) . ?
O2 C13 1.246(2) . ?
O3 C17 1.243(2) . ?
O4 C17 1.262(2) . ?
O5 N7 1.218(3) . ?
O6 N7 1.217(3) . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8504 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8499 . ?
N1 C3 1.337(2) . ?
N1 C2 1.340(2) . ?
N2 C6 1.312(2) . ?
N2 N3 1.386(2) . ?
N3 C7 1.309(3) . ?
N4 C6 1.365(2) . ?
N4 C7 1.368(2) . ?
N4 N5 1.407(2) . ?
N5 H5A 0.9004 . ?
N5 H5B 0.9001 . ?
N6 C10 1.335(3) . ?
N6 C9 1.337(2) . ?
N6 Co1 2.1856(17) 1_455 ?
N7 C19 1.472(3) . ?
C1 C2 1.385(3) . ?
C1 C5 1.395(3) . ?
C1 C6 1.472(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C7 C8 1.473(3) . ?
C8 C12 1.385(3) . ?
C8 C9 1.391(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.507(3) . ?
C14 C15 1.385(3) . ?
C14 C20 1.390(3) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9300 . ?
C16 C18 1.384(3) . ?
C16 C17 1.509(3) . ?
C18 C19 1.379(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(3) . ?
C20 H20 0.9300 . ?
O9 H9A 0.8507 . ?
O9 H9B 0.8505 . ?
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
O7 Co2 O1 C13 -14.94(18) . . . . ?
O7 Co2 O1 C13 165.06(18) 2_666 . . . ?
N1 Co2 O1 C13 68.51(18) 2_666 . . . ?
N1 Co2 O1 C13 -111.49(18) . . . . ?
O8 Co1 O4 C17 170.54(16) 2_675 . . . ?
O8 Co1 O4 C17 -9.46(16) . . . . ?
N6 Co1 O4 C17 -100.22(16) 2_575 . . . ?
N6 Co1 O4 C17 79.78(16) 1_655 . . . ?
O1 Co2 N1 C3 149.68(16) . . . . ?
O1 Co2 N1 C3 -30.32(16) 2_666 . . . ?
O7 Co2 N1 C3 58.57(17) . . . . ?
O7 Co2 N1 C3 -121.43(17) 2_666 . . . ?
O1 Co2 N1 C2 -33.18(15) . . . . ?
O1 Co2 N1 C2 146.82(15) 2_666 . . . ?
O7 Co2 N1 C2 -124.29(14) . . . . ?
O7 Co2 N1 C2 55.71(14) 2_666 . . . ?
C6 N2 N3 C7 0.4(2) . . . . ?
C3 N1 C2 C1 -0.3(3) . . . . ?
Co2 N1 C2 C1 -177.64(14) . . . . ?
C5 C1 C2 N1 0.3(3) . . . . ?
C6 C1 C2 N1 -176.25(18) . . . . ?
C2 N1 C3 C4 0.2(3) . . . . ?
Co2 N1 C3 C4 177.28(16) . . . . ?
N1 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C1 -0.1(3) . . . . ?
C2 C1 C5 C4 -0.1(3) . . . . ?
C6 C1 C5 C4 176.6(2) . . . . ?
N3 N2 C6 N4 0.3(2) . . . . ?
N3 N2 C6 C1 -178.58(17) . . . . ?
C7 N4 C6 N2 -1.0(2) . . . . ?
N5 N4 C6 N2 -176.96(18) . . . . ?
C7 N4 C6 C1 177.89(18) . . . . ?
N5 N4 C6 C1 1.9(3) . . . . ?
C2 C1 C6 N2 163.69(19) . . . . ?
C5 C1 C6 N2 -12.8(3) . . . . ?
C2 C1 C6 N4 -15.0(3) . . . . ?
C5 C1 C6 N4 168.47(19) . . . . ?
N2 N3 C7 N4 -1.0(2) . . . . ?
N2 N3 C7 C8 173.69(18) . . . . ?
C6 N4 C7 N3 1.2(2) . . . . ?
N5 N4 C7 N3 177.01(19) . . . . ?
C6 N4 C7 C8 -173.38(18) . . . . ?
N5 N4 C7 C8 2.4(3) . . . . ?
N3 C7 C8 C12 149.6(2) . . . . ?
N4 C7 C8 C12 -36.6(3) . . . . ?
N3 C7 C8 C9 -32.7(3) . . . . ?
N4 C7 C8 C9 141.11(19) . . . . ?
C10 N6 C9 C8 -0.2(3) . . . . ?
Co1 N6 C9 C8 179.51(14) 1_455 . . . ?
C12 C8 C9 N6 0.9(3) . . . . ?
C7 C8 C9 N6 -176.95(17) . . . . ?
C9 N6 C10 C11 -1.0(3) . . . . ?
Co1 N6 C10 C11 179.29(17) 1_455 . . . ?
N6 C10 C11 C12 1.4(3) . . . . ?
C10 C11 C12 C8 -0.6(3) . . . . ?
C9 C8 C12 C11 -0.5(3) . . . . ?
C7 C8 C12 C11 177.22(19) . . . . ?
Co2 O1 C13 O2 8.1(3) . . . . ?
Co2 O1 C13 C14 -172.92(12) . . . . ?
O2 C13 C14 C15 -172.92(18) . . . . ?
O1 C13 C14 C15 8.0(3) . . . . ?
O2 C13 C14 C20 9.1(3) . . . . ?
O1 C13 C14 C20 -169.94(18) . . . . ?
C20 C14 C15 C16 -3.8(3) . . . . ?
C13 C14 C15 C16 178.20(17) . . . . ?
C14 C15 C16 C18 1.4(3) . . . . ?
C14 C15 C16 C17 177.87(17) . . . . ?
Co1 O4 C17 O3 -3.8(3) . . . . ?
Co1 O4 C17 C16 176.55(12) . . . . ?
C18 C16 C17 O3 142.6(2) . . . . ?
C15 C16 C17 O3 -33.8(3) . . . . ?
C18 C16 C17 O4 -37.6(3) . . . . ?
C15 C16 C17 O4 145.94(18) . . . . ?
C15 C16 C18 C19 3.0(3) . . . . ?
C17 C16 C18 C19 -173.44(19) . . . . ?
C16 C18 C19 C20 -5.1(3) . . . . ?
C16 C18 C19 N7 172.7(2) . . . . ?
O6 N7 C19 C18 22.2(4) . . . . ?
O5 N7 C19 C18 -156.9(2) . . . . ?
O6 N7 C19 C20 -159.8(3) . . . . ?
O5 N7 C19 C20 21.1(3) . . . . ?
C18 C19 C20 C14 2.7(3) . . . . ?
N7 C19 C20 C14 -175.2(2) . . . . ?
C15 C14 C20 C19 1.8(3) . . . . ?
C13 C14 C20 C19 179.74(18) . . . . ?
