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#$Date: 2022-03-11 02:11:05 +0200 (Fri, 11 Mar 2022) $
#$Revision: 273630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709732.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_7709732
loop_
_publ_author_name
'Dobrov, Anatolie'
'Darvasiová, Denisa'
'Zalibera, Michal'
'Bučinský, Lukáš'
'Jelemenská, Ingrid'
'Rapta, Peter'
'Shova, Sergiu'
'Dumitrescu, Dan G.'
'Andrade, Marta A.'
'Martins, Luísa M. D. R. S.'
'Pombeiro, Armando J. L.'
'Arion, Vladimir B.'
_publ_section_title
;
 Diastereomeric dinickel(ii) complexes with non-innocent
 bis(octaazamacrocyclic) ligands: isomerization, spectroelectrochemistry,
 DFT calculations and use in catalytic oxidation of cyclohexane
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00154C
_journal_year                    2022
_chemical_formula_moiety         'C46 H46 N16 Ni2 S4'
_chemical_formula_sum            'C46 H46 N16 Ni2 S4'
_chemical_formula_weight         1068.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-11 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.771(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6789(7)
_cell_length_b                   18.7474(12)
_cell_length_c                   11.7267(7)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.218
_cell_measurement_theta_min      2.172
_cell_volume                     2346.6(3)
_computing_cell_refinement       'Saint v8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Saint v8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8138
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.049
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0599P)²+12.2398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1660
_refine_ls_wR_factor_ref         0.1803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3291
_reflns_number_total             4143
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00154c2.cif
_cod_data_source_block           mo_ad192k2_hkl4_p21n
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709732
_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   0.913
_shelx_estimated_absorpt_t_max   0.960
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ni1 Ni 0.20927(7) 0.02803(4) 0.90356(6) 0.0234(2) Uani 1 1 d . . . . .
S2 S 0.18230(17) -0.00028(9) 0.53797(12) 0.0340(4) Uani 1 1 d . . . . .
S1 S 0.15824(17) 0.04722(10) 1.26773(12) 0.0364(4) Uani 1 1 d . . . . .
N5 N 0.2357(5) 0.0145(3) 1.0617(4) 0.0254(11) Uani 1 1 d . . . . .
N10 N 0.3299(5) -0.0325(3) 0.8410(4) 0.0227(10) Uani 1 1 d . . . . .
N3 N 0.0796(5) 0.0986(3) 1.0668(4) 0.0269(11) Uani 1 1 d . . . . .
N13 N 0.1625(5) 0.0416(3) 0.7548(4) 0.0234(11) Uani 1 1 d . . . . .
N14 N 0.0804(5) 0.0851(3) 0.7035(4) 0.0274(11) Uani 1 1 d . . . . .
N2 N 0.0896(5) 0.0919(3) 0.9505(4) 0.0250(11) Uani 1 1 d . . . . .
C9 C 0.4312(6) -0.0621(3) 0.8828(4) 0.0255(13) Uani 1 1 d . . . . .
C4 C 0.1583(6) 0.0533(3) 1.1181(5) 0.0274(14) Uani 1 1 d . . . . .
C15 C 0.0136(6) 0.1302(3) 0.7626(5) 0.0260(13) Uani 1 1 d . . . . .
C8 C 0.4833(5) -0.0408(3) 0.9992(4) 0.0219(12) Uani 1 1 d . . . . .
H8 H 0.564926 -0.066524 1.009060 0.026 Uiso 1 1 calc R U . . .
N11 N 0.3090(5) -0.0474(3) 0.7223(4) 0.0278(12) Uani 1 1 d . . . . .
C17 C 0.2961(8) -0.0618(4) 0.4854(5) 0.0447(19) Uani 1 1 d . . . . .
H17A H 0.275669 -0.072976 0.405381 0.067 Uiso 1 1 calc R U . . .
H17B H 0.294985 -0.105666 0.530759 0.067 Uiso 1 1 calc R U . . .
H17C H 0.379577 -0.040168 0.491539 0.067 Uiso 1 1 calc R U . . .
C12 C 0.2240(6) -0.0036(3) 0.6818(5) 0.0293(14) Uani 1 1 d . . . . .
C1 C 0.0189(6) 0.1351(3) 0.8870(5) 0.0264(13) Uani 1 1 d . . . . .
N6 N 0.3013(5) -0.0350(3) 1.1302(4) 0.0263(11) Uani 1 1 d . . . . .
C18 C -0.0545(6) 0.1917(3) 0.9463(5) 0.0298(14) Uani 1 1 d . . . . .
C22 C -0.0912(7) 0.3172(4) 0.9828(6) 0.0385(16) Uani 1 1 d . . . . .
H22 H -0.069949 0.365709 0.969941 0.046 Uiso 1 1 calc R U . . .
C16 C 0.0441(7) 0.1136(4) 1.3009(5) 0.0381(16) Uani 1 1 d . . . . .
H16A H -0.030831 0.107002 1.251638 0.057 Uiso 1 1 calc R U . . .
H16B H 0.079121 0.161136 1.288170 0.057 Uiso 1 1 calc R U . . .
H16C H 0.021649 0.108867 1.380916 0.057 Uiso 1 1 calc R U . . .
C34 C -0.2189(7) 0.2552(4) 0.5349(6) 0.0419(17) Uani 1 1 d . . . . .
H34 H -0.269866 0.282409 0.483350 0.050 Uiso 1 1 calc R U . . .
C23 C -0.0267(6) 0.2630(3) 0.9254(5) 0.0324(14) Uani 1 1 d . . . . .
H23 H 0.035548 0.275095 0.872563 0.039 Uiso 1 1 calc R U . . .
C25 C 0.5084(6) -0.1123(3) 0.8153(5) 0.0305(14) Uani 1 1 d . . . . .
H25A H 0.453514 -0.139875 0.763338 0.046 Uiso 1 1 calc R U . . .
H25B H 0.553842 -0.144791 0.867271 0.046 Uiso 1 1 calc R U . . .
H25C H 0.568338 -0.085057 0.771085 0.046 Uiso 1 1 calc R U . . .
C31 C -0.0689(6) 0.1756(3) 0.6883(5) 0.0293(14) Uani 1 1 d . . . . .
C24 C 0.4674(7) -0.1150(4) 1.1818(5) 0.0359(15) Uani 1 1 d . . . . .
H24A H 0.477995 -0.160289 1.141595 0.054 Uiso 1 1 calc R U . . .
H24B H 0.413808 -0.122299 1.247128 0.054 Uiso 1 1 calc R U . . .
H24C H 0.549404 -0.097231 1.208694 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4073(6) -0.0613(3) 1.1018(5) 0.0258(13) Uani 1 1 d . . . . .
C33 C -0.2623(6) 0.2388(4) 0.6417(5) 0.0332(15) Uani 1 1 d . . . . .
H33 H -0.342191 0.255169 0.663615 0.040 Uiso 1 1 calc R U . . .
C32 C -0.1884(6) 0.1983(4) 0.7167(5) 0.0377(16) Uani 1 1 d . . . . .
H32 H -0.219893 0.185765 0.788902 0.045 Uiso 1 1 calc R U . . .
C19 C -0.1472(6) 0.1753(4) 1.0219(5) 0.0333(15) Uani 1 1 d . . . . .
H19 H -0.168118 0.126883 1.035827 0.040 Uiso 1 1 calc R U . . .
C36 C -0.0271(6) 0.1929(4) 0.5799(5) 0.0340(15) Uani 1 1 d . . . . .
H36 H 0.053694 0.177783 0.558319 0.041 Uiso 1 1 calc R U . . .
C35 C -0.1024(7) 0.2324(4) 0.5024(5) 0.0382(16) Uani 1 1 d . . . . .
H35 H -0.073566 0.243181 0.428518 0.046 Uiso 1 1 calc R U . . .
C21 C -0.1806(7) 0.3017(4) 1.0540(6) 0.0474(19) Uani 1 1 d . . . . .
H21 H -0.225683 0.338873 1.089510 0.057 Uiso 1 1 calc R U . . .
C20 C -0.2092(7) 0.2292(4) 1.0772(6) 0.0432(17) Uani 1 1 d . . . . .
H20 H -0.270947 0.217786 1.130885 0.052 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'
Ni Ni 0.3393 1.1124 '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'
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
N13 Ni1 N2 91.3(2) . . ?
N13 Ni1 N10 83.2(2) . . ?
N2 Ni1 N10 174.1(2) . . ?
N13 Ni1 N5 172.6(2) . . ?
N2 Ni1 N5 83.0(2) . . ?
N10 Ni1 N5 102.7(2) . . ?
C12 S2 C17 98.9(3) . . ?
C4 S1 C16 101.1(3) . . ?
C4 N5 N6 113.2(4) . . ?
C4 N5 Ni1 110.4(4) . . ?
N6 N5 Ni1 135.3(4) . . ?
C9 N10 N11 112.7(5) . . ?
C9 N10 Ni1 133.1(4) . . ?
N11 N10 Ni1 114.2(4) . . ?
C4 N3 N2 108.8(5) . . ?
N14 N13 C12 114.6(4) . . ?
N14 N13 Ni1 132.7(4) . . ?
C12 N13 Ni1 112.7(4) . . ?
C15 N14 N13 121.1(5) . . ?
C1 N2 N3 116.2(5) . . ?
C1 N2 Ni1 128.2(4) . . ?
N3 N2 Ni1 115.4(4) . . ?
N10 C9 C25 122.4(5) . . ?
N10 C9 C8 120.4(5) . . ?
C25 C9 C8 116.8(5) . . ?
N5 C4 N3 122.2(5) . . ?
N5 C4 S1 119.5(5) . . ?
N3 C4 S1 118.3(5) . . ?
N14 C15 C1 124.1(6) . . ?
N14 C15 C31 112.3(5) . . ?
C1 C15 C31 123.6(6) . . ?
C9 C8 C7 117.2(5) . . ?
C9 C8 C8 110.2(5) . 3_657 ?
C7 C8 C8 111.3(6) . 3_657 ?
C9 C8 H8 105.8 . . ?
C7 C8 H8 105.8 . . ?
C8 C8 H8 105.8 3_657 . ?
C12 N11 N10 108.5(5) . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N11 C12 N13 120.0(5) . . ?
N11 C12 S2 122.2(5) . . ?
N13 C12 S2 117.8(4) . . ?
N2 C1 C15 121.9(6) . . ?
N2 C1 C18 118.0(5) . . ?
C15 C1 C18 120.1(5) . . ?
C7 N6 N5 122.2(5) . . ?
C19 C18 C23 119.2(6) . . ?
C19 C18 C1 122.2(6) . . ?
C23 C18 C1 118.6(6) . . ?
C21 C22 C23 121.1(7) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C35 C34 C33 120.8(6) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C18 C23 C22 119.8(6) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C9 C25 H25A 109.5 . . ?
C9 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C9 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C31 C36 117.8(6) . . ?
C32 C31 C15 124.3(6) . . ?
C36 C31 C15 117.7(6) . . ?
C7 C24 H24A 109.5 . . ?
C7 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C7 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C7 C24 117.1(5) . . ?
N6 C7 C8 127.0(5) . . ?
C24 C7 C8 115.7(5) . . ?
C34 C33 C32 119.7(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C32 C31 121.4(6) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C20 C19 C18 120.1(6) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C31 C36 C35 121.2(6) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C34 C35 C36 119.1(6) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C22 C21 C20 119.7(7) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C19 C20 C21 120.1(7) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
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
Ni1 N13 1.818(4) . ?
Ni1 N2 1.848(5) . ?
Ni1 N10 1.882(5) . ?
Ni1 N5 1.884(4) . ?
S2 C12 1.733(6) . ?
S2 C17 1.797(7) . ?
S1 C4 1.759(5) . ?
S1 C16 1.793(7) . ?
N5 C4 1.297(8) . ?
N5 N6 1.400(7) . ?
N10 C9 1.299(8) . ?
N10 N11 1.431(6) . ?
N3 C4 1.326(8) . ?
N3 N2 1.378(6) . ?
N13 N14 1.328(7) . ?
N13 C12 1.385(8) . ?
N14 C15 1.317(8) . ?
N2 C1 1.321(8) . ?
C9 C25 1.493(8) . ?
C9 C8 1.512(8) . ?
C15 C1 1.461(8) . ?
C15 C31 1.488(8) . ?
C8 C7 1.521(8) . ?
C8 C8 1.570(11) 3_657 ?
C8 H8 1.0000 . ?
N11 C12 1.302(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1 C18 1.503(9) . ?
N6 C7 1.288(8) . ?
C18 C19 1.384(9) . ?
C18 C23 1.392(9) . ?
C22 C21 1.320(10) . ?
C22 C23 1.410(9) . ?
C22 H22 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C34 C35 1.380(10) . ?
C34 C33 1.383(10) . ?
C34 H34 0.9500 . ?
C23 H23 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.395(9) . ?
C31 C36 1.399(9) . ?
C24 C7 1.505(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 C32 1.390(9) . ?
C33 H33 0.9500 . ?
C32 H32 0.9500 . ?
C19 C20 1.381(9) . ?
C19 H19 0.9500 . ?
C36 C35 1.406(9) . ?
C36 H36 0.9500 . ?
C35 H35 0.9500 . ?
C21 C20 1.422(11) . ?
C21 H21 0.9500 . ?
C20 H20 0.9500 . ?
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
N2 Ni1 N5 C4 1.7(4) . . . . ?
N10 Ni1 N5 C4 -180.0(4) . . . . ?
N2 Ni1 N5 N6 168.1(6) . . . . ?
N10 Ni1 N5 N6 -13.5(6) . . . . ?
N13 Ni1 N10 C9 166.2(6) . . . . ?
N5 Ni1 N10 C9 -18.4(6) . . . . ?
N13 Ni1 N10 N11 -11.4(4) . . . . ?
N5 Ni1 N10 N11 164.0(4) . . . . ?
N2 Ni1 N13 N14 4.5(6) . . . . ?
N10 Ni1 N13 N14 -173.4(6) . . . . ?
N2 Ni1 N13 C12 -174.3(4) . . . . ?
N10 Ni1 N13 C12 7.8(4) . . . . ?
C12 N13 N14 C15 178.9(6) . . . . ?
Ni1 N13 N14 C15 0.1(9) . . . . ?
C4 N3 N2 C1 -178.4(5) . . . . ?
C4 N3 N2 Ni1 -2.8(6) . . . . ?
N13 Ni1 N2 C1 -9.1(5) . . . . ?
N5 Ni1 N2 C1 175.6(6) . . . . ?
N13 Ni1 N2 N3 176.0(4) . . . . ?
N5 Ni1 N2 N3 0.7(4) . . . . ?
N11 N10 C9 C25 -6.0(8) . . . . ?
Ni1 N10 C9 C25 176.4(4) . . . . ?
N11 N10 C9 C8 167.5(5) . . . . ?
Ni1 N10 C9 C8 -10.1(9) . . . . ?
N6 N5 C4 N3 -173.8(5) . . . . ?
Ni1 N5 C4 N3 -4.1(7) . . . . ?
N6 N5 C4 S1 7.3(7) . . . . ?
Ni1 N5 C4 S1 176.9(3) . . . . ?
N2 N3 C4 N5 4.6(8) . . . . ?
N2 N3 C4 S1 -176.5(4) . . . . ?
C16 S1 C4 N5 176.8(5) . . . . ?
C16 S1 C4 N3 -2.2(6) . . . . ?
N13 N14 C15 C1 -2.4(9) . . . . ?
N13 N14 C15 C31 177.9(5) . . . . ?
N10 C9 C8 C7 68.3(7) . . . . ?
C25 C9 C8 C7 -117.8(6) . . . . ?
N10 C9 C8 C8 -60.3(8) . . . 3_657 ?
C25 C9 C8 C8 113.5(7) . . . 3_657 ?
C9 N10 N11 C12 -165.7(5) . . . . ?
Ni1 N10 N11 C12 12.4(6) . . . . ?
N10 N11 C12 N13 -6.3(8) . . . . ?
N10 N11 C12 S2 174.6(4) . . . . ?
N14 N13 C12 N11 178.2(6) . . . . ?
Ni1 N13 C12 N11 -2.7(8) . . . . ?
N14 N13 C12 S2 -2.7(7) . . . . ?
Ni1 N13 C12 S2 176.4(3) . . . . ?
C17 S2 C12 N11 -5.3(7) . . . . ?
C17 S2 C12 N13 175.6(5) . . . . ?
N3 N2 C1 C15 -175.6(5) . . . . ?
Ni1 N2 C1 C15 9.5(9) . . . . ?
N3 N2 C1 C18 6.1(8) . . . . ?
Ni1 N2 C1 C18 -168.8(4) . . . . ?
N14 C15 C1 N2 -2.5(10) . . . . ?
C31 C15 C1 N2 177.2(6) . . . . ?
N14 C15 C1 C18 175.8(6) . . . . ?
C31 C15 C1 C18 -4.5(9) . . . . ?
C4 N5 N6 C7 -156.9(6) . . . . ?
Ni1 N5 N6 C7 36.9(8) . . . . ?
N2 C1 C18 C19 -62.9(8) . . . . ?
C15 C1 C18 C19 118.8(7) . . . . ?
N2 C1 C18 C23 116.1(6) . . . . ?
C15 C1 C18 C23 -62.2(8) . . . . ?
C19 C18 C23 C22 1.2(9) . . . . ?
C1 C18 C23 C22 -177.9(6) . . . . ?
C21 C22 C23 C18 -2.0(10) . . . . ?
N14 C15 C31 C32 144.4(6) . . . . ?
C1 C15 C31 C32 -35.3(10) . . . . ?
N14 C15 C31 C36 -31.3(8) . . . . ?
C1 C15 C31 C36 149.0(6) . . . . ?
N5 N6 C7 C24 -179.0(5) . . . . ?
N5 N6 C7 C8 5.1(9) . . . . ?
C9 C8 C7 N6 -70.1(8) . . . . ?
C8 C8 C7 N6 58.0(9) 3_657 . . . ?
C9 C8 C7 C24 113.9(6) . . . . ?
C8 C8 C7 C24 -118.0(7) 3_657 . . . ?
C35 C34 C33 C32 -0.7(10) . . . . ?
C34 C33 C32 C31 2.2(10) . . . . ?
C36 C31 C32 C33 -2.1(10) . . . . ?
C15 C31 C32 C33 -177.9(6) . . . . ?
C23 C18 C19 C20 -1.2(9) . . . . ?
C1 C18 C19 C20 177.8(6) . . . . ?
C32 C31 C36 C35 0.5(10) . . . . ?
C15 C31 C36 C35 176.5(6) . . . . ?
C33 C34 C35 C36 -0.9(11) . . . . ?
C31 C36 C35 C34 1.0(10) . . . . ?
C23 C22 C21 C20 2.7(11) . . . . ?
C18 C19 C20 C21 1.9(10) . . . . ?
C22 C21 C20 C19 -2.7(11) . . . . ?
