#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/25/8102547.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_8102547
loop_
_publ_author_name
'Ya-Ning Guo'
_publ_contact_author
;
Prof. Ya-Ning Guo
Department of Chemistry, 
Baoji University of Arts and Sciences,
Baoji, Shaanxi  721007
People's Republic of China
;
_publ_section_title
;
 Crystal structure of bis(2-pyridin-2-yl-ethanone)cobalt(II)
 dithiocyanate --- 2-nitrophenylamine, Co(C7H7ON)2(SCN)2 ·
 C6H6N2O2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              635
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C22 H20 Co N6 O4 S2'
_chemical_formula_sum            'C22 H20 Co N6 O4 S2'
_chemical_formula_weight         555.49
_chemical_name_systematic
; 
bis(2-Pyridin-2-yl-ethanone)two 
thiocyanation cobalt(II)--2-nitro-phenylamine
Co[(C₇H₇ON)₂(SCN)₂] C₆H₆N₂O₂ 
;
_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                95.3030(10)
_cell_angle_beta                 108.603(2)
_cell_angle_gamma                111.017(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0042(11)
_cell_length_b                   11.7272(13)
_cell_length_c                   13.8346(15)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.91
_cell_volume                     1256.6(2)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6576
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+0.5279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                3422
_reflns_number_total             4365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2760.cff
_cod_data_source_block           global
_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.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102547
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.76808(4) 0.33841(3) 0.70040(3) 0.04586(13) Uani 1 2 i d . . .
N1 N 0.5403(3) 0.20022(18) 0.58449(15) 0.0433(5) Uani 1 2 i d . . .
N2 N 0.9306(3) 0.5124(2) 0.81146(18) 0.0557(6) Uani 1 2 i d . . .
N3 N 0.8611(3) 0.2285(2) 0.78370(18) 0.0599(6) Uani 1 2 i d . . .
N4 N 0.9135(3) 0.3552(2) 0.61077(19) 0.0599(6) Uani 1 2 i d . . .
N5 N 0.2171(4) 0.6463(3) 0.6782(2) 0.0976(10) Uani 1 2 i d . . .
H5A H 0.1523 0.5723 0.6385 0.117 Uiso 1 2 i calc R . .
H5B H 0.1958 0.7095 0.6624 0.117 Uiso 1 2 i calc R . .
N6 N 0.4429(4) 0.8925(3) 0.8186(3) 0.0857(9) Uani 1 2 i d . . .
O1 O 0.5751(2) 0.29655(18) 0.77301(14) 0.0583(5) Uani 1 2 i d . . .
O2 O 0.6694(3) 0.4723(2) 0.63994(18) 0.0731(6) Uani 1 2 i d . . .
O3 O 0.3423(5) 0.8908(3) 0.7343(3) 0.1313(12) Uani 1 2 i d . . .
O4 O 0.5261(4) 0.9876(3) 0.8883(3) 0.1333(12) Uani 1 2 i d . . .
S1 S 0.94568(12) 0.04636(8) 0.87015(7) 0.0731(2) Uani 1 2 i d . . .
S3 S 1.10298(14) 0.29241(11) 0.51150(9) 0.0987(3) Uani 1 2 i d . . .
C1 C 0.2978(4) 0.1677(3) 0.7630(3) 0.0785(10) Uani 1 2 i d . . .
H1A H 0.3425 0.2081 0.8359 0.118 Uiso 1 2 i calc R . .
H1B H 0.2545 0.0783 0.7548 0.118 Uiso 1 2 i calc R . .
H1C H 0.2064 0.1897 0.7249 0.118 Uiso 1 2 i calc R . .
C2 C 0.4366(4) 0.2094(3) 0.7216(2) 0.0533(7) Uani 1 2 i d . . .
C3 C 0.4070(3) 0.1477(2) 0.6136(2) 0.0461(6) Uani 1 2 i d . . .
C4 C 0.2559(3) 0.0494(3) 0.5468(2) 0.0580(7) Uani 1 2 i d . . .
H4 H 0.1668 0.0122 0.5693 0.070 Uiso 1 2 i calc R . .
C5 C 0.2400(4) 0.0077(3) 0.4459(2) 0.0604(8) Uani 1 2 i d . . .
H5 H 0.1392 -0.0579 0.3993 0.073 Uiso 1 2 i calc R . .
C6 C 0.3725(4) 0.0631(2) 0.4151(2) 0.0560(7) Uani 1 2 i d . . .
H6 H 0.3629 0.0372 0.3469 0.067 Uiso 1 2 i calc R . .
C7 C 0.5209(4) 0.1580(2) 0.48637(19) 0.0489(6) Uani 1 2 i d . . .
H7 H 0.6120 0.1945 0.4653 0.059 Uiso 1 2 i calc R . .
C8 C 0.6795(6) 0.6768(4) 0.6592(4) 0.1116(16) Uani 1 2 i d . . .
H8A H 0.7619 0.7377 0.6394 0.167 Uiso 1 2 i calc R . .
H8B H 0.6640 0.7178 0.7162 0.167 Uiso 1 2 i calc R . .
H8C H 0.5718 0.6372 0.6004 0.167 Uiso 1 2 i calc R . .
C9 C 0.7431(5) 0.5798(3) 0.6927(3) 0.0729(10) Uani 1 2 i d . . .
C10 C 0.8952(4) 0.6113(3) 0.7897(3) 0.0611(8) Uani 1 2 i d . . .
C11 C 0.9954(6) 0.7307(3) 0.8546(4) 0.1017(15) Uani 1 2 i d . . .
H11 H 0.9683 0.7982 0.8396 0.122 Uiso 1 2 i calc R . .
C12 C 1.1366(7) 0.7474(4) 0.9424(4) 0.1178(19) Uani 1 2 i d . . .
H12 H 1.2069 0.8267 0.9864 0.141 Uiso 1 2 i calc R . .
C13 C 1.1709(5) 0.6484(4) 0.9631(3) 0.0983(14) Uani 1 2 i d . . .
H13 H 1.2647 0.6580 1.0219 0.118 Uiso 1 2 i calc R . .
C14 C 1.0642(4) 0.5305(3) 0.8954(2) 0.0730(9) Uani 1 2 i d . . .
H14 H 1.0887 0.4620 0.9104 0.088 Uiso 1 2 i calc R . .
C15 C 0.8957(3) 0.1528(2) 0.8193(2) 0.0492(6) Uani 1 2 i d . . .
C16 C 0.9900(4) 0.3284(2) 0.5695(2) 0.0533(7) Uani 1 2 i d . . .
C17 C 0.3525(4) 0.6633(3) 0.7653(2) 0.0639(8) Uani 1 2 i d . . .
C18 C 0.4658(4) 0.7796(3) 0.8360(2) 0.0626(8) Uani 1 2 i d . . .
C19 C 0.6018(5) 0.7897(3) 0.9244(3) 0.0784(10) Uani 1 2 i d . . .
H19 H 0.6741 0.8677 0.9701 0.094 Uiso 1 2 i calc R . .
C20 C 0.6302(5) 0.6870(4) 0.9448(3) 0.0860(11) Uani 1 2 i d . . .
H20 H 0.7222 0.6943 1.0038 0.103 Uiso 1 2 i calc R . .
C21 C 0.5210(5) 0.5716(3) 0.8770(3) 0.0820(10) Uani 1 2 i d . . .
H21 H 0.5398 0.5007 0.8907 0.098 Uiso 1 2 i calc R . .
C22 C 0.3856(5) 0.5597(3) 0.7901(3) 0.0773(9) Uani 1 2 i d . . .
H22 H 0.3135 0.4806 0.7461 0.093 Uiso 1 2 i calc 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'
O O 0.0106 0.0060 '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'
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
N3 Co1 N4 94.94(10) . . ?
N3 Co1 N1 100.43(9) . . ?
N4 Co1 N1 95.42(9) . . ?
N3 Co1 N2 97.36(9) . . ?
N4 Co1 N2 96.69(9) . . ?
N1 Co1 N2 157.49(9) . . ?
N3 Co1 O2 168.90(9) . . ?
N4 Co1 O2 93.86(9) . . ?
N1 Co1 O2 85.45(8) . . ?
N2 Co1 O2 74.87(9) . . ?
N3 Co1 O1 87.17(9) . . ?
N4 Co1 O1 170.16(8) . . ?
N1 Co1 O1 74.73(8) . . ?
N2 Co1 O1 92.56(8) . . ?
O2 Co1 O1 85.30(8) . . ?
C7 N1 C3 117.9(2) . . ?
C7 N1 Co1 125.12(18) . . ?
C3 N1 Co1 116.92(16) . . ?
C14 N2 C10 118.8(3) . . ?
C14 N2 Co1 125.2(2) . . ?
C10 N2 Co1 116.0(2) . . ?
C15 N3 Co1 170.3(2) . . ?
C16 N4 Co1 157.5(2) . . ?
C17 N5 H5A 120.0 . . ?
C17 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
O4 N6 O3 121.7(4) . . ?
O4 N6 C18 118.8(4) . . ?
O3 N6 C18 119.5(3) . . ?
C2 O1 Co1 115.66(17) . . ?
C9 O2 Co1 116.5(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 121.3(3) . . ?
O1 C2 C3 118.4(2) . . ?
C1 C2 C3 120.2(3) . . ?
N1 C3 C4 122.0(2) . . ?
N1 C3 C2 113.5(2) . . ?
C4 C3 C2 124.4(3) . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 118.8(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
N1 C7 C6 123.0(3) . . ?
N1 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 C10 118.6(3) . . ?
O2 C9 C8 120.1(4) . . ?
C10 C9 C8 121.3(4) . . ?
N2 C10 C11 121.4(4) . . ?
N2 C10 C9 113.9(3) . . ?
C11 C10 C9 124.7(3) . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
N2 C14 C13 122.5(4) . . ?
N2 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
N3 C15 S1 179.7(3) . . ?
N4 C16 S3 178.9(3) . . ?
N5 C17 C22 119.4(3) . . ?
N5 C17 C18 124.8(3) . . ?
C22 C17 C18 115.8(3) . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 N6 117.9(3) . . ?
C17 C18 N6 120.5(3) . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.1(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 121.0(4) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C17 121.8(3) . . ?
C21 C22 H22 119.1 . . ?
C17 C22 H22 119.1 . . ?
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 N3 2.031(2) . ?
Co1 N4 2.046(3) . ?
Co1 N1 2.107(2) . ?
Co1 N2 2.123(2) . ?
Co1 O2 2.173(2) . ?
Co1 O1 2.2054(19) . ?
N1 C7 1.334(3) . ?
N1 C3 1.344(3) . ?
N2 C14 1.312(4) . ?
N2 C10 1.344(4) . ?
N3 C15 1.144(3) . ?
N4 C16 1.128(3) . ?
N5 C17 1.350(4) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 O4 1.215(4) . ?
N6 O3 1.221(4) . ?
N6 C18 1.441(4) . ?
O1 C2 1.221(3) . ?
O2 C9 1.218(4) . ?
S1 C15 1.619(3) . ?
S3 C16 1.620(3) . ?
C1 C2 1.483(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.496(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.359(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.494(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.479(5) . ?
C10 C11 1.388(5) . ?
C11 C12 1.386(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.337(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C17 C22 1.398(4) . ?
C17 C18 1.406(4) . ?
C18 C19 1.386(5) . ?
C19 C20 1.354(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.365(5) . ?
C21 H21 0.9300 . ?
C22 H22 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Co1 N1 C7 -100.7(2) . . . . ?
N4 Co1 N1 C7 -4.6(2) . . . . ?
N2 Co1 N1 C7 117.7(3) . . . . ?
O2 Co1 N1 C7 88.83(19) . . . . ?
O1 Co1 N1 C7 175.2(2) . . . . ?
N3 Co1 N1 C3 76.65(18) . . . . ?
N4 Co1 N1 C3 172.70(17) . . . . ?
N2 Co1 N1 C3 -65.0(3) . . . . ?
O2 Co1 N1 C3 -93.85(17) . . . . ?
O1 Co1 N1 C3 -7.49(16) . . . . ?
N3 Co1 N2 C14 10.2(2) . . . . ?
N4 Co1 N2 C14 -85.6(2) . . . . ?
N1 Co1 N2 C14 152.3(2) . . . . ?
O2 Co1 N2 C14 -177.8(3) . . . . ?
O1 Co1 N2 C14 97.7(2) . . . . ?
N3 Co1 N2 C10 -172.70(19) . . . . ?
N4 Co1 N2 C10 91.4(2) . . . . ?
N1 Co1 N2 C10 -30.7(3) . . . . ?
O2 Co1 N2 C10 -0.79(18) . . . . ?
O1 Co1 N2 C10 -85.22(19) . . . . ?
N4 Co1 N3 C15 -86.5(14) . . . . ?
N1 Co1 N3 C15 10.0(14) . . . . ?
N2 Co1 N3 C15 176.1(14) . . . . ?
O2 Co1 N3 C15 131.2(13) . . . . ?
O1 Co1 N3 C15 83.9(14) . . . . ?
N3 Co1 N4 C16 26.0(6) . . . . ?
N1 Co1 N4 C16 -75.0(6) . . . . ?
N2 Co1 N4 C16 124.0(6) . . . . ?
O2 Co1 N4 C16 -160.8(6) . . . . ?
O1 Co1 N4 C16 -76.0(9) . . . . ?
N3 Co1 O1 C2 -95.1(2) . . . . ?
N4 Co1 O1 C2 7.6(6) . . . . ?
N1 Co1 O1 C2 6.54(19) . . . . ?
N2 Co1 O1 C2 167.7(2) . . . . ?
O2 Co1 O1 C2 93.1(2) . . . . ?
N3 Co1 O2 C9 45.6(6) . . . . ?
N4 Co1 O2 C9 -96.8(2) . . . . ?
N1 Co1 O2 C9 168.1(2) . . . . ?
N2 Co1 O2 C9 -0.9(2) . . . . ?
O1 Co1 O2 C9 93.1(2) . . . . ?
Co1 O1 C2 C1 177.4(2) . . . . ?
Co1 O1 C2 C3 -4.7(3) . . . . ?
C7 N1 C3 C4 2.7(3) . . . . ?
Co1 N1 C3 C4 -174.85(19) . . . . ?
C7 N1 C3 C2 -174.9(2) . . . . ?
Co1 N1 C3 C2 7.6(3) . . . . ?
O1 C2 C3 N1 -1.7(3) . . . . ?
C1 C2 C3 N1 176.2(2) . . . . ?
O1 C2 C3 C4 -179.2(2) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
N1 C3 C4 C5 -2.5(4) . . . . ?
C2 C3 C4 C5 174.7(2) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C3 N1 C7 C6 -0.8(4) . . . . ?
Co1 N1 C7 C6 176.54(18) . . . . ?
C5 C6 C7 N1 -1.2(4) . . . . ?
Co1 O2 C9 C10 2.3(4) . . . . ?
Co1 O2 C9 C8 -177.5(2) . . . . ?
C14 N2 C10 C11 -0.8(4) . . . . ?
Co1 N2 C10 C11 -178.0(2) . . . . ?
C14 N2 C10 C9 179.3(3) . . . . ?
Co1 N2 C10 C9 2.1(3) . . . . ?
O2 C9 C10 N2 -3.0(4) . . . . ?
C8 C9 C10 N2 176.9(3) . . . . ?
O2 C9 C10 C11 177.1(3) . . . . ?
C8 C9 C10 C11 -3.0(5) . . . . ?
N2 C10 C11 C12 1.3(5) . . . . ?
C9 C10 C11 C12 -178.8(3) . . . . ?
C10 C11 C12 C13 -1.1(6) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C10 N2 C14 C13 0.1(4) . . . . ?
Co1 N2 C14 C13 177.0(2) . . . . ?
C12 C13 C14 N2 0.1(6) . . . . ?
Co1 N3 C15 S1 176(100) . . . . ?
Co1 N4 C16 S3 -125(15) . . . . ?
N5 C17 C18 C19 179.6(3) . . . . ?
C22 C17 C18 C19 0.2(4) . . . . ?
N5 C17 C18 N6 -0.1(5) . . . . ?
C22 C17 C18 N6 -179.6(3) . . . . ?
O4 N6 C18 C19 -10.6(5) . . . . ?
O3 N6 C18 C19 168.7(3) . . . . ?
O4 N6 C18 C17 169.1(3) . . . . ?
O3 N6 C18 C17 -11.5(5) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
N6 C18 C19 C20 -179.8(3) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C20 C21 C22 C17 0.6(6) . . . . ?
N5 C17 C22 C21 179.8(3) . . . . ?
C18 C17 C22 C21 -0.7(5) . . . . ?
