#------------------------------------------------------------------------------
#$Date: 2022-04-23 04:47:39 +0300 (Sat, 23 Apr 2022) $
#$Revision: 274653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/40/2244073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2244073
loop_
_publ_author_name
'Hirotsu, Masakazu'
'Sanou, Junhei'
'Nakae, Toyotaka'
'Matsunaga, Takumi'
'Kinoshita, Isamu'
_publ_section_title
;
 Crystal structures and electrochemical properties of nickel(II) complexes
 with N,N',N'',S-tetradentate Schiff base
 ligands
;
_journal_coeditor_code           DJ2045
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022003954
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Ni (C12 H18 N3 S)] Cl'
_chemical_formula_moiety         'C12 H18 N3 Ni S +, Cl -'
_chemical_formula_sum            'C12 H18 Cl N3 Ni S'
_chemical_formula_weight         330.51
_chemical_name_systematic
'{2-[({2-[(2-Aminoethyl-κN)(methyl)amino-κN]ethyl}imino-κN)methyl]benzenethiolato-κS}nickel(II) chloride'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.677(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8601(14)
_cell_length_b                   9.8884(17)
_cell_length_c                   18.190(3)
_cell_measurement_reflns_used    4130
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      3.0623
_cell_volume                     1397.6(4)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012), Mercury (Macrae et al.,
2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare et al.,  1999)
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku AFC11 with Saturn 724+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11199
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         3.062
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    1.714
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(REQAB; Rigaku, 1998)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       Prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0241
_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)+(0.0319P)²+0.1838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                2665
_reflns_number_total             3129
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dj2045sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2244073
_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   0.834
_shelx_estimated_absorpt_t_max   0.935
_shelxl_version_number           .2013
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.48400(3) 0.13970(2) 0.38534(2) 0.01822(7) Uani d 1 . .
Cl Cl1 0.40893(5) 0.34256(4) 0.18937(2) 0.02646(10) Uani d 1 . .
S S1 0.26456(5) 0.23714(4) 0.41873(2) 0.02246(10) Uani d 1 . .
N N1 0.64016(17) 0.17644(15) 0.47031(8) 0.0235(3) Uani d 1 . .
N N2 0.66981(17) 0.04423(14) 0.34932(8) 0.0215(3) Uani d 1 . .
N N3 0.34538(19) 0.08851(16) 0.29300(8) 0.0225(3) Uani d 1 . .
C C1 0.3229(2) 0.33075(16) 0.49958(9) 0.0217(3) Uani d 1 . .
C C2 0.1926(2) 0.4054(2) 0.52601(10) 0.0288(4) Uani d 1 . .
C C3 0.2272(3) 0.4853(2) 0.58865(11) 0.0329(4) Uani d 1 . .
C C4 0.3922(3) 0.4947(2) 0.62816(10) 0.0330(4) Uani d 1 . .
C C5 0.5199(2) 0.4198(2) 0.60486(10) 0.0293(4) Uani d 1 . .
C C6 0.4898(2) 0.33615(17) 0.54095(9) 0.0236(4) Uani d 1 . .
C C7 0.6332(2) 0.25697(19) 0.52548(9) 0.0270(4) Uani d 1 . .
C C8 0.8076(2) 0.1028(2) 0.47227(11) 0.0344(5) Uani d 1 . .
C C9A 0.7758(3) -0.0122(2) 0.41595(12) 0.0309(5) Uani d 0.864(3) A 1
C C9B 0.8355(14) 0.1034(12) 0.3869(7) 0.019(3) Uani d 0.136(3) A 2
C C10A 0.5894(3) -0.0624(2) 0.29769(13) 0.0287(5) Uani d 0.864(3) A 1
C C11 0.4437(2) 0.0035(2) 0.24619(10) 0.0279(4) Uani d 1 . .
C C10B 0.6424(15) 0.0424(13) 0.2701(7) 0.022(3) Uani d 0.136(3) A 2
C C12A 0.7731(3) 0.1392(2) 0.30855(12) 0.0277(5) Uani d 0.864(3) A 1
C C12B 0.6622(19) -0.1036(12) 0.3796(8) 0.026(3) Uani d 0.136(3) A 2
H HN3A 0.321(3) 0.170(2) 0.2682(12) 0.041(6) Uiso d 1 . .
H HN3B 0.259(2) 0.044(2) 0.3013(10) 0.025(5) Uiso d 1 . .
H H2 0.077(2) 0.3969(18) 0.5015(10) 0.021(5) Uiso d 1 . .
H H3 0.140(3) 0.530(2) 0.6037(11) 0.035(6) Uiso d 1 . .
H H4 0.415(3) 0.551(2) 0.6699(11) 0.038(6) Uiso d 1 . .
H H5 0.633(3) 0.417(2) 0.6294(11) 0.033(5) Uiso d 1 . .
H H7 0.733(2) 0.2637(19) 0.5632(10) 0.028(5) Uiso d 1 . .
H H8A 0.895(3) 0.165(2) 0.4615(12) 0.022(6) Uiso d 0.864(3) A 1
H H8B 0.840(3) 0.069(2) 0.5207(12) 0.027(6) Uiso d 0.864(3) A 1
H H8C 0.7997 0.0094 0.4910 0.041 Uiso calc 0.136(3) A 2
H H8D 0.9022 0.1507 0.5039 0.041 Uiso calc 0.136(3) A 2
H H9A 0.887(3) -0.053(3) 0.4044(13) 0.041(7) Uiso d 0.864(3) A 1
H H9B 0.698(4) -0.092(3) 0.4307(15) 0.045(7) Uiso d 0.864(3) A 1
H H9C 0.8526 0.1963 0.3691 0.023 Uiso calc 0.136(3) A 2
H H9D 0.9350 0.0467 0.3791 0.023 Uiso calc 0.136(3) A 2
H H10A 0.675(3) -0.105(2) 0.2715(13) 0.032(6) Uiso d 0.864(3) A 1
H H10B 0.547(3) -0.133(2) 0.3318(14) 0.030(6) Uiso d 0.864(3) A 1
H H10C 0.7177 -0.0255 0.2512 0.027 Uiso calc 0.136(3) A 2
H H10D 0.6670 0.1323 0.2501 0.027 Uiso calc 0.136(3) A 2
H H11A 0.485(3) 0.063(2) 0.2104(12) 0.022(5) Uiso d 0.864(3) A 1
H H11B 0.371(3) -0.063(2) 0.2180(12) 0.024(5) Uiso d 0.864(3) A 1
H H11C 0.4066 0.0228 0.1928 0.033 Uiso calc 0.136(3) A 2
H H11D 0.4251 -0.0937 0.2552 0.033 Uiso calc 0.136(3) A 2
H H12A 0.818(3) 0.216(2) 0.3439(13) 0.036(6) Uiso d 0.864(3) A 1
H H12B 0.696(3) 0.181(2) 0.2665(13) 0.029(6) Uiso d 0.864(3) A 1
H H12C 0.868(3) 0.089(2) 0.2898(13) 0.037(7) Uiso d 0.864(3) A 1
H H12D 0.6808 -0.1020 0.4341 0.039 Uiso calc 0.136(3) A 2
H H12E 0.7519 -0.1583 0.3620 0.039 Uiso calc 0.136(3) A 2
H H12F 0.5491 -0.1428 0.3616 0.039 Uiso calc 0.136(3) A 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ni1 N3 . . 172.68(6) y
N1 Ni1 N2 . . 86.53(6) y
N3 Ni1 N2 . . 86.16(6) y
N1 Ni1 S1 . . 97.77(5) y
N3 Ni1 S1 . . 89.53(5) y
N2 Ni1 S1 . . 175.49(4) y
C1 S1 Ni1 . . 111.00(6) ?
C7 N1 C8 . . 114.95(14) ?
C7 N1 Ni1 . . 131.91(12) ?
C8 N1 Ni1 . . 113.07(11) ?
C9A N2 C10A . . 112.64(15) ?
C10B N2 C9B . . 117.1(7) ?
C9A N2 C12A . . 111.16(15) ?
C10A N2 C12A . . 109.86(15) ?
C10B N2 C12B . . 109.6(7) ?
C9B N2 C12B . . 106.3(7) ?
C10B N2 Ni1 . . 110.0(5) ?
C9A N2 Ni1 . . 105.56(11) ?
C10A N2 Ni1 . . 106.80(12) ?
C9B N2 Ni1 . . 107.7(4) ?
C12A N2 Ni1 . . 110.66(12) ?
C12B N2 Ni1 . . 105.4(5) ?
C11 N3 Ni1 . . 111.83(11) ?
C11 N3 HN3A . . 107.1(13) ?
Ni1 N3 HN3A . . 104.2(14) ?
C11 N3 HN3B . . 107.7(13) ?
Ni1 N3 HN3B . . 110.2(13) ?
HN3A N3 HN3B . . 115.9(19) ?
C2 C1 C6 . . 117.68(15) ?
C2 C1 S1 . . 117.14(13) ?
C6 C1 S1 . . 125.17(13) ?
C3 C2 C1 . . 121.38(18) ?
C3 C2 H2 . . 119.5(11) ?
C1 C2 H2 . . 119.1(11) ?
C2 C3 C4 . . 121.23(18) ?
C2 C3 H3 . . 118.2(13) ?
C4 C3 H3 . . 120.6(13) ?
C5 C4 C3 . . 118.43(17) ?
C5 C4 H4 . . 120.9(13) ?
C3 C4 H4 . . 120.7(13) ?
C4 C5 C6 . . 122.11(17) ?
C4 C5 H5 . . 124.1(13) ?
C6 C5 H5 . . 113.8(12) ?
C1 C6 C5 . . 119.10(16) ?
C1 C6 C7 . . 124.70(15) ?
C5 C6 C7 . . 116.12(15) ?
N1 C7 C6 . . 128.09(16) ?
N1 C7 H7 . . 118.1(11) ?
C6 C7 H7 . . 113.8(11) ?
N1 C8 C9A . . 106.96(15) ?
N1 C8 C9B . . 102.9(4) ?
N1 C8 H8C . . 111.2 ?
C9B C8 H8C . . 111.2 ?
N1 C8 H8D . . 111.2 ?
C9B C8 H8D . . 111.2 ?
H8C C8 H8D . . 109.1 ?
N1 C8 H8A . . 109.7(13) ?
C9A C8 H8A . . 112.8(13) ?
N1 C8 H8B . . 107.9(13) ?
C9A C8 H8B . . 110.8(14) ?
H8A C8 H8B . . 108.6(18) ?
N3 C11 C10A . . 107.33(15) ?
N3 C11 C10B . . 106.1(5) ?
N3 C11 H11C . . 110.5 ?
C10B C11 H11C . . 110.5 ?
N3 C11 H11D . . 110.5 ?
C10B C11 H11D . . 110.5 ?
H11C C11 H11D . . 108.7 ?
N3 C11 H11A . . 107.3(12) ?
C10A C11 H11A . . 112.3(12) ?
N3 C11 H11B . . 111.8(12) ?
C10A C11 H11B . . 111.6(13) ?
H11A C11 H11B . . 106.5(17) ?
N2 C9A C8 . . 106.59(16) ?
N2 C9A H9A . . 112.3(13) ?
C8 C9A H9A . . 112.1(14) ?
N2 C9A H9B . . 102.4(15) ?
C8 C9A H9B . . 115.4(14) ?
H9A C9A H9B . . 108(2) ?
N2 C10A C11 . . 107.20(15) ?
N2 C10A H10A . . 110.9(14) ?
C11 C10A H10A . . 113.2(14) ?
N2 C10A H10B . . 104.3(13) ?
C11 C10A H10B . . 112.4(14) ?
H10A C10A H10B . . 108.4(18) ?
N2 C12A H12A . . 108.2(13) ?
N2 C12A H12B . . 109.1(13) ?
H12A C12A H12B . . 106.5(19) ?
N2 C12A H12C . . 110.2(14) ?
H12A C12A H12C . . 112.4(19) ?
H12B C12A H12C . . 110.2(18) ?
N2 C9B C8 . . 101.8(7) ?
N2 C9B H9C . . 111.4 ?
C8 C9B H9C . . 111.4 ?
N2 C9B H9D . . 111.4 ?
C8 C9B H9D . . 111.4 ?
H9C C9B H9D . . 109.3 ?
N2 C10B C11 . . 105.6(7) ?
N2 C10B H10C . . 110.6 ?
C11 C10B H10C . . 110.6 ?
N2 C10B H10D . . 110.6 ?
C11 C10B H10D . . 110.6 ?
H10C C10B H10D . . 108.7 ?
N2 C12B H12D . . 109.5 ?
N2 C12B H12E . . 109.5 ?
H12D C12B H12E . . 109.5 ?
N2 C12B H12F . . 109.5 ?
H12D C12B H12F . . 109.5 ?
H12E C12B H12F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 N1 . 1.8587(14) y
Ni1 N3 . 1.9268(14) y
Ni1 N2 . 1.9345(13) y
Ni1 S1 . 2.1421(5) y
S1 C1 . 1.7396(17) y
N1 C7 . 1.289(2) y
N1 C8 . 1.499(2) ?
N2 C10B . 1.425(12) ?
N2 C9A . 1.473(2) ?
N2 C10A . 1.488(2) ?
N2 C9B . 1.496(12) ?
N2 C12A . 1.507(2) ?
N2 C12B . 1.566(12) ?
N3 C11 . 1.492(2) ?
N3 HN3A . 0.93(2) ?
N3 HN3B . 0.841(19) ?
C1 C2 . 1.404(2) ?
C1 C6 . 1.411(2) ?
C2 C3 . 1.380(3) ?
C2 H2 . 0.953(19) ?
C3 C4 . 1.388(3) ?
C3 H3 . 0.89(2) ?
C4 C5 . 1.365(3) ?
C4 H4 . 0.94(2) ?
C5 C6 . 1.417(2) ?
C5 H5 . 0.93(2) ?
C6 C7 . 1.435(2) ?
C7 H7 . 0.96(2) ?
C8 C9A . 1.526(3) ?
C8 C9B . 1.601(12) ?
C8 H8C . 0.9900 ?
C8 H8D . 0.9900 ?
C8 H8A . 0.96(2) ?
C8 H8B . 0.94(2) ?
C11 C10A . 1.513(3) ?
C11 C10B . 1.604(12) ?
C11 H11C . 0.9900 ?
C11 H11D . 0.9900 ?
C11 H11A . 0.97(2) ?
C11 H11B . 0.96(2) ?
C9A H9A . 1.02(2) ?
C9A H9B . 1.06(3) ?
C10A H10A . 0.97(2) ?
C10A H10B . 1.02(2) ?
C12A H12A . 1.02(3) ?
C12A H12B . 0.99(2) ?
C12A H12C . 1.00(2) ?
C9B H9C . 0.9900 ?
C9B H9D . 0.9900 ?
C10B H10C . 0.9900 ?
C10B H10D . 0.9900 ?
C12B H12D . 0.9800 ?
C12B H12E . 0.9800 ?
C12B H12F . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3 HN3A Cl1 . 0.93(2) 2.40(2) 3.2245(17) 148.7(18)
N3 HN3B Cl1 2_545 0.841(19) 2.41(2) 3.1948(17) 156.0(17)
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Ni1 N1 C7 . . . . 168.82(17) ?
S1 Ni1 N1 C7 . . . . -12.54(17) ?
N2 Ni1 N1 C8 . . . . -7.83(13) ?
S1 Ni1 N1 C8 . . . . 170.81(12) ?
Ni1 S1 C1 C2 . . . . 177.10(12) ?
Ni1 S1 C1 C6 . . . . -3.70(17) ?
C6 C1 C2 C3 . . . . 2.3(3) ?
S1 C1 C2 C3 . . . . -178.40(15) ?
C1 C2 C3 C4 . . . . -0.2(3) ?
C2 C3 C4 C5 . . . . -1.8(3) ?
C3 C4 C5 C6 . . . . 1.6(3) ?
C2 C1 C6 C5 . . . . -2.5(3) ?
S1 C1 C6 C5 . . . . 178.33(13) ?
C2 C1 C6 C7 . . . . 174.18(17) ?
S1 C1 C6 C7 . . . . -5.0(3) ?
C4 C5 C6 C1 . . . . 0.5(3) ?
C4 C5 C6 C7 . . . . -176.40(18) ?
C8 N1 C7 C6 . . . . -177.03(18) ?
Ni1 N1 C7 C6 . . . . 6.4(3) ?
C1 C6 C7 N1 . . . . 5.2(3) ?
C5 C6 C7 N1 . . . . -178.09(18) ?
C7 N1 C8 C9A . . . . 165.20(17) ?
Ni1 N1 C8 C9A . . . . -17.6(2) ?
C7 N1 C8 C9B . . . . -141.0(5) ?
Ni1 N1 C8 C9B . . . . 36.2(5) ?
Ni1 N3 C11 C10A . . . . 23.43(19) ?
Ni1 N3 C11 C10B . . . . -26.0(5) ?
C10B N2 C9A C8 . . . . 141.6(9) ?
C10A N2 C9A C8 . . . . -164.64(17) ?
C9B N2 C9A C8 . . . . 52.5(5) ?
C12A N2 C9A C8 . . . . 71.6(2) ?
C12B N2 C9A C8 . . . . -146.3(7) ?
Ni1 N2 C9A C8 . . . . -48.46(18) ?
N1 C8 C9A N2 . . . . 42.9(2) y
C9B C8 C9A N2 . . . . -50.5(5) ?
C10B N2 C10A C11 . . . . -55.6(6) ?
C9A N2 C10A C11 . . . . 162.30(16) ?
C9B N2 C10A C11 . . . . -137.0(9) ?
C12A N2 C10A C11 . . . . -73.2(2) ?
C12B N2 C10A C11 . . . . 145.6(6) ?
Ni1 N2 C10A C11 . . . . 46.86(18) ?
N3 C11 C10A N2 . . . . -45.4(2) ?
C10B C11 C10A N2 . . . . 50.7(6) ?
C10B N2 C9B C8 . . . . 173.6(7) ?
C9A N2 C9B C8 . . . . -47.8(4) ?
C10A N2 C9B C8 . . . . -127.0(6) ?
C12A N2 C9B C8 . . . . 153.0(8) ?
C12B N2 C9B C8 . . . . -63.5(8) ?
Ni1 N2 C9B C8 . . . . 49.1(6) ?
N1 C8 C9B N2 . . . . -53.5(6) ?
C9A C8 C9B N2 . . . . 48.0(4) ?
C9A N2 C10B C11 . . . . 124.5(6) ?
C10A N2 C10B C11 . . . . 50.5(5) ?
C9B N2 C10B C11 . . . . -168.6(6) ?
C12A N2 C10B C11 . . . . -148.4(9) ?
C12B N2 C10B C11 . . . . 70.2(9) ?
Ni1 N2 C10B C11 . . . . -45.2(8) ?
N3 C11 C10B N2 . . . . 45.7(8) ?
C10A C11 C10B N2 . . . . -53.3(5) ?

_cod_database_fobs_code 2244073
