#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:34:34 +0200 (mar 06 de oct de 2020) $
#$Revision: 257865 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/95/7059532.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_7059532
loop_
_publ_author_name
'Yekke-ghasemi, Zahra'
'Ramezani, Mohammad'
'Mague, Joel T.'
'Takjoo, Reza'
_publ_section_title
;
 Synthesis, characterization and bioactivity studies of new
 dithiocarbazate complexes
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8878
_journal_page_last               8889
_journal_paper_doi               10.1039/D0NJ01187H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C22 H20 Co N6 O2 S4'
_chemical_formula_sum            'C22 H20 Co N6 O2 S4'
_chemical_formula_weight         587.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc22grgs
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-04 deposited with the CCDC.	2020-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.978(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.820(4)
_cell_length_b                   15.920(4)
_cell_length_c                   10.324(2)
_cell_measurement_reflns_used    6145
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0080
_cell_measurement_theta_min      2.4472
_cell_volume                     2458.8(10)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2012)'
_computing_publication_material  'SHELXTL (Bruker, 2016)'
_computing_structure_refinement
'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23075
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.879
_diffrn_reflns_theta_min         1.361
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   0.928
_exptl_transmission_factor_min   0.758
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0405
_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)+(0.0525P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4490
_reflns_number_total             6183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01187h2.cif
_cod_data_source_block           JTM773_0ma
_cod_depositor_comments
;Adding full bibliography for 7059526--7059532.cif.

 Adding full bibliography for 7059526--7059532.cif.
;
_cod_original_cell_volume        2459.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059532
_shelx_shelxl_version_number     2014/7
_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   0.850
_shelx_estimated_absorpt_t_max   0.924
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.74322(2) 0.55427(2) 0.72081(3) 0.01636(9) Uani 1 1 d . . . . .
S1 S 0.70172(4) 0.46787(4) 0.87576(6) 0.02076(14) Uani 1 1 d . . . . .
S2 S 0.52348(4) 0.42324(4) 0.87199(6) 0.02162(14) Uani 1 1 d . . . . .
S3 S 0.79687(4) 0.45554(4) 0.59424(6) 0.02043(14) Uani 1 1 d . . . . .
S4 S 0.97987(4) 0.39787(4) 0.65119(6) 0.02341(14) Uani 1 1 d . . . . .
O1 O 0.73250(10) 0.65448(9) 0.56376(16) 0.0208(3) Uani 1 1 d . . . . .
O2 O 0.74645(9) 0.67333(9) 0.84915(16) 0.0202(3) Uani 1 1 d . . . . .
N1 N 0.61385(12) 0.73712(11) 0.43112(19) 0.0181(4) Uani 1 1 d . . . . .
H1 H 0.6442 0.7725 0.3927 0.022 Uiso 1 1 d R U . . .
N2 N 0.60665(12) 0.57182(11) 0.64529(18) 0.0160(4) Uani 1 1 d . . . . .
N3 N 0.54670(12) 0.53162(11) 0.69303(19) 0.0155(4) Uani 1 1 d . . . . .
N4 N 0.86397(12) 0.74898(11) 1.00036(19) 0.0182(4) Uani 1 1 d . . . . .
H4A H 0.8289 0.7852 1.0284 0.022 Uiso 1 1 d R U . . .
N5 N 0.87837(12) 0.57396(11) 0.80890(18) 0.0153(4) Uani 1 1 d . . . . .
N6 N 0.94300(12) 0.52544(11) 0.78655(19) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.65206(15) 0.67451(13) 0.5183(2) 0.0173(5) Uani 1 1 d . . . . .
C2 C 0.52055(14) 0.74009(13) 0.4085(2) 0.0165(5) Uani 1 1 d . . . . .
C3 C 0.45916(15) 0.79569(14) 0.3285(2) 0.0203(5) Uani 1 1 d . . . . .
H3 H 0.4761 0.8392 0.2789 0.024 Uiso 1 1 calc R U . . .
C4 C 0.37035(15) 0.78511(14) 0.3236(2) 0.0229(5) Uani 1 1 d . . . . .
H4 H 0.3262 0.8228 0.2701 0.028 Uiso 1 1 calc R U . . .
C5 C 0.34483(15) 0.72151(14) 0.3943(2) 0.0228(5) Uani 1 1 d . . . . .
H5 H 0.2837 0.7160 0.3875 0.027 Uiso 1 1 calc R U . . .
C6 C 0.40791(14) 0.66499(14) 0.4759(2) 0.0182(5) Uani 1 1 d . . . . .
H6 H 0.3905 0.6212 0.5245 0.022 Uiso 1 1 calc R U . . .
C7 C 0.49685(14) 0.67510(13) 0.4834(2) 0.0163(4) Uani 1 1 d . . . . .
C8 C 0.57934(14) 0.63181(13) 0.5558(2) 0.0164(4) Uani 1 1 d . . . . .
C9 C 0.58838(14) 0.48195(13) 0.7981(2) 0.0168(4) Uani 1 1 d . . . . .
C10 C 0.40925(15) 0.45260(14) 0.7750(3) 0.0230(5) Uani 1 1 d . . . . .
H10A H 0.3977 0.5115 0.7951 0.028 Uiso 1 1 calc R U . . .
H10B H 0.3991 0.4474 0.6756 0.028 Uiso 1 1 calc R U . . .
C11 C 0.34720(16) 0.39343(15) 0.8177(3) 0.0292(6) Uani 1 1 d . . . . .
H11A H 0.2858 0.4007 0.7559 0.044 Uiso 1 1 calc R U . . .
H11B H 0.3498 0.4063 0.9118 0.044 Uiso 1 1 calc R U . . .
H11C H 0.3661 0.3352 0.8129 0.044 Uiso 1 1 calc R U . . .
C12 C 0.82705(14) 0.68733(13) 0.9093(2) 0.0177(5) Uani 1 1 d . . . . .
C13 C 0.95821(14) 0.74220(13) 1.0466(2) 0.0162(4) Uani 1 1 d . . . . .
C14 C 1.01940(14) 0.79122(13) 1.1429(2) 0.0177(5) Uani 1 1 d . . . . .
H14 H 1.0012 0.8365 1.1876 0.021 Uiso 1 1 calc R U . . .
C15 C 1.10970(15) 0.77071(14) 1.1713(2) 0.0202(5) Uani 1 1 d . . . . .
H15 H 1.1536 0.8031 1.2369 0.024 Uiso 1 1 calc R U . . .
C16 C 1.13724(15) 0.70502(14) 1.1072(2) 0.0204(5) Uani 1 1 d . . . . .
H16 H 1.1993 0.6937 1.1287 0.024 Uiso 1 1 calc R U . . .
C17 C 1.07485(14) 0.65503(14) 1.0108(2) 0.0179(5) Uani 1 1 d . . . . .
H17 H 1.0935 0.6095 0.9672 0.022 Uiso 1 1 calc R U . . .
C18 C 0.98466(14) 0.67400(13) 0.9808(2) 0.0151(4) Uani 1 1 d . . . . .
C19 C 0.90237(14) 0.63751(13) 0.8925(2) 0.0159(4) Uani 1 1 d . . . . .
C20 C 0.90744(15) 0.46836(13) 0.6894(2) 0.0172(5) Uani 1 1 d . . . . .
C21 C 1.08899(15) 0.42649(15) 0.7686(2) 0.0236(5) Uani 1 1 d . . . . .
H21A H 1.0829 0.4404 0.8587 0.028 Uiso 1 1 calc R U . . .
H21B H 1.1292 0.3773 0.7817 0.028 Uiso 1 1 calc R U . . .
C22 C 1.13166(17) 0.50001(16) 0.7211(3) 0.0324(6) Uani 1 1 d . . . . .
H22A H 1.1436 0.4848 0.6367 0.049 Uiso 1 1 calc R U . . .
H22B H 1.1880 0.5146 0.7922 0.049 Uiso 1 1 calc R U . . .
H22C H 1.0911 0.5483 0.7037 0.049 Uiso 1 1 calc 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'
S S 0.1246 0.1234 '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
N5 Co1 N2 163.01(7) . . ?
N5 Co1 O1 91.98(6) . . ?
N2 Co1 O1 78.85(6) . . ?
N5 Co1 O2 78.16(6) . . ?
N2 Co1 O2 86.02(6) . . ?
O1 Co1 O2 79.21(6) . . ?
N5 Co1 S1 105.52(5) . . ?
N2 Co1 S1 81.21(5) . . ?
O1 Co1 S1 158.95(4) . . ?
O2 Co1 S1 92.79(5) . . ?
N5 Co1 S3 80.66(5) . . ?
N2 Co1 S3 113.58(5) . . ?
O1 Co1 S3 91.69(5) . . ?
O2 Co1 S3 156.58(4) . . ?
S1 Co1 S3 102.46(3) . . ?
C9 S1 Co1 94.91(8) . . ?
C9 S2 C10 104.08(11) . . ?
C20 S3 Co1 94.96(8) . . ?
C20 S4 C21 103.89(11) . . ?
C1 O1 Co1 106.42(13) . . ?
C12 O2 Co1 105.20(13) . . ?
C1 N1 C2 110.60(17) . . ?
C1 N1 H1 124.2 . . ?
C2 N1 H1 125.2 . . ?
C8 N2 N3 119.49(18) . . ?
C8 N2 Co1 115.65(14) . . ?
N3 N2 Co1 124.48(14) . . ?
C9 N3 N2 110.82(17) . . ?
C12 N4 C13 110.41(17) . . ?
C12 N4 H4A 120.7 . . ?
C13 N4 H4A 128.7 . . ?
C19 N5 N6 118.69(18) . . ?
C19 N5 Co1 116.61(14) . . ?
N6 N5 Co1 124.69(14) . . ?
C20 N6 N5 110.97(18) . . ?
O1 C1 N1 128.5(2) . . ?
O1 C1 C8 124.4(2) . . ?
N1 C1 C8 107.11(18) . . ?
C3 C2 C7 122.6(2) . . ?
C3 C2 N1 128.0(2) . . ?
C7 C2 N1 109.41(18) . . ?
C2 C3 C4 116.7(2) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C5 C4 C3 122.1(2) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 117.9(2) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C6 C7 C2 119.8(2) . . ?
C6 C7 C8 134.2(2) . . ?
C2 C7 C8 106.01(18) . . ?
N2 C8 C7 138.6(2) . . ?
N2 C8 C1 114.39(19) . . ?
C7 C8 C1 106.85(18) . . ?
N3 C9 S1 128.37(17) . . ?
N3 C9 S2 118.07(16) . . ?
S1 C9 S2 113.55(13) . . ?
C11 C10 S2 107.44(17) . . ?
C11 C10 H10A 110.2 . . ?
S2 C10 H10A 110.2 . . ?
C11 C10 H10B 110.2 . . ?
S2 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 N4 128.16(19) . . ?
O2 C12 C19 125.18(19) . . ?
N4 C12 C19 106.65(18) . . ?
C14 C13 N4 127.95(19) . . ?
C14 C13 C18 122.1(2) . . ?
N4 C13 C18 109.92(18) . . ?
C13 C14 C15 116.6(2) . . ?
C13 C14 H14 121.7 . . ?
C15 C14 H14 121.7 . . ?
C16 C15 C14 122.4(2) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 118.0(2) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C13 120.14(19) . . ?
C17 C18 C19 134.5(2) . . ?
C13 C18 C19 105.36(18) . . ?
N5 C19 C18 137.5(2) . . ?
N5 C19 C12 114.78(18) . . ?
C18 C19 C12 107.65(18) . . ?
N6 C20 S3 127.80(17) . . ?
N6 C20 S4 117.53(17) . . ?
S3 C20 S4 114.66(13) . . ?
C22 C21 S4 113.95(17) . . ?
C22 C21 H21A 108.8 . . ?
S4 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
S4 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 N5 2.0573(18) . ?
Co1 N2 2.0635(19) . ?
Co1 O1 2.2414(16) . ?
Co1 O2 2.3037(15) . ?
Co1 S1 2.3591(7) . ?
Co1 S3 2.3707(7) . ?
S1 C9 1.724(2) . ?
S2 C9 1.737(2) . ?
S2 C10 1.819(2) . ?
S3 C20 1.717(2) . ?
S4 C20 1.739(2) . ?
S4 C21 1.816(2) . ?
O1 C1 1.246(3) . ?
O2 C12 1.244(3) . ?
N1 C1 1.347(3) . ?
N1 C2 1.418(3) . ?
N1 H1 0.9099 . ?
N2 C8 1.301(3) . ?
N2 N3 1.362(2) . ?
N3 C9 1.331(3) . ?
N4 C12 1.353(3) . ?
N4 C13 1.414(3) . ?
N4 H4A 0.9098 . ?
N5 C19 1.304(3) . ?
N5 N6 1.360(2) . ?
N6 C20 1.334(3) . ?
C1 C8 1.492(3) . ?
C2 C3 1.374(3) . ?
C2 C7 1.413(3) . ?
C3 C4 1.400(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.450(3) . ?
C10 C11 1.525(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C19 1.488(3) . ?
C13 C14 1.381(3) . ?
C13 C18 1.414(3) . ?
C14 C15 1.400(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.446(3) . ?
C21 C22 1.511(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.91 2.01 2.882(2) 160 4_575
N4 H4A O1 0.91 1.94 2.829(2) 167 4_576
C3 H3 N3 0.95 2.63 3.563(3) 168 4_575
C10 H10B Cg5 0.99 2.85 3.571(3) 130 3_666
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
C8 N2 N3 C9 -170.29(19) . . . . ?
Co1 N2 N3 C9 2.3(2) . . . . ?
C19 N5 N6 C20 -174.22(19) . . . . ?
Co1 N5 N6 C20 6.3(2) . . . . ?
Co1 O1 C1 N1 173.46(19) . . . . ?
Co1 O1 C1 C8 -5.2(2) . . . . ?
C2 N1 C1 O1 -178.2(2) . . . . ?
C2 N1 C1 C8 0.6(2) . . . . ?
C1 N1 C2 C3 178.8(2) . . . . ?
C1 N1 C2 C7 -0.9(2) . . . . ?
C7 C2 C3 C4 -0.2(3) . . . . ?
N1 C2 C3 C4 -179.8(2) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C6 C7 C2 -0.8(3) . . . . ?
C5 C6 C7 C8 178.9(2) . . . . ?
C3 C2 C7 C6 1.0(3) . . . . ?
N1 C2 C7 C6 -179.34(19) . . . . ?
C3 C2 C7 C8 -178.9(2) . . . . ?
N1 C2 C7 C8 0.8(2) . . . . ?
N3 N2 C8 C7 0.8(4) . . . . ?
Co1 N2 C8 C7 -172.4(2) . . . . ?
N3 N2 C8 C1 176.31(17) . . . . ?
Co1 N2 C8 C1 3.1(2) . . . . ?
C6 C7 C8 N2 -4.6(5) . . . . ?
C2 C7 C8 N2 175.2(3) . . . . ?
C6 C7 C8 C1 179.7(2) . . . . ?
C2 C7 C8 C1 -0.5(2) . . . . ?
O1 C1 C8 N2 1.9(3) . . . . ?
N1 C1 C8 N2 -176.93(18) . . . . ?
O1 C1 C8 C7 178.8(2) . . . . ?
N1 C1 C8 C7 0.0(2) . . . . ?
N2 N3 C9 S1 2.1(3) . . . . ?
N2 N3 C9 S2 -178.77(14) . . . . ?
Co1 S1 C9 N3 -4.4(2) . . . . ?
Co1 S1 C9 S2 176.51(10) . . . . ?
C10 S2 C9 N3 -1.0(2) . . . . ?
C10 S2 C9 S1 178.20(12) . . . . ?
C9 S2 C10 C11 170.95(16) . . . . ?
Co1 O2 C12 N4 -177.83(19) . . . . ?
Co1 O2 C12 C19 2.5(3) . . . . ?
C13 N4 C12 O2 179.1(2) . . . . ?
C13 N4 C12 C19 -1.2(2) . . . . ?
C12 N4 C13 C14 -177.5(2) . . . . ?
C12 N4 C13 C18 1.3(2) . . . . ?
N4 C13 C14 C15 179.5(2) . . . . ?
C18 C13 C14 C15 0.8(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 C13 0.2(3) . . . . ?
C16 C17 C18 C19 -178.4(2) . . . . ?
C14 C13 C18 C17 -0.9(3) . . . . ?
N4 C13 C18 C17 -179.79(19) . . . . ?
C14 C13 C18 C19 178.1(2) . . . . ?
N4 C13 C18 C19 -0.8(2) . . . . ?
N6 N5 C19 C18 -3.0(4) . . . . ?
Co1 N5 C19 C18 176.6(2) . . . . ?
N6 N5 C19 C12 179.43(17) . . . . ?
Co1 N5 C19 C12 -1.0(2) . . . . ?
C17 C18 C19 N5 1.2(5) . . . . ?
C13 C18 C19 N5 -177.6(3) . . . . ?
C17 C18 C19 C12 178.9(2) . . . . ?
C13 C18 C19 C12 0.1(2) . . . . ?
O2 C12 C19 N5 -1.3(3) . . . . ?
N4 C12 C19 N5 178.94(19) . . . . ?
O2 C12 C19 C18 -179.6(2) . . . . ?
N4 C12 C19 C18 0.6(2) . . . . ?
N5 N6 C20 S3 2.7(3) . . . . ?
N5 N6 C20 S4 -177.71(14) . . . . ?
Co1 S3 C20 N6 -7.9(2) . . . . ?
Co1 S3 C20 S4 172.51(11) . . . . ?
C21 S4 C20 N6 1.2(2) . . . . ?
C21 S4 C20 S3 -179.19(12) . . . . ?
C20 S4 C21 C22 -81.79(19) . . . . ?
