#------------------------------------------------------------------------------
#$Date: 2024-09-06 04:47:16 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/33/7063382.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_7063382
loop_
_publ_author_name
'Guchhait, Tapas'
'Giri, Monalisa'
'Mishra, Soumya'
'Roy, Satabdi'
_publ_section_title
;
 Steric influence and controlled dynamic process in a chiral square planar
 nickel(ii) complex supported by a dipyrromethane-based NNNN tetradentate
 ligand
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15240
_journal_page_last               15247
_journal_paper_doi               10.1039/D4NJ03166K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C27 H30 N4 Ni'
_chemical_formula_sum            'C27 H30 N4 Ni'
_chemical_formula_weight         469.26
_chemical_name_systematic        'Nickel complex'
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-06-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2024-07-09 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.069(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4714(5)
_cell_length_b                   15.7034(8)
_cell_length_c                   15.8686(9)
_cell_measurement_reflns_used    5281
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      27.252
_cell_measurement_theta_min      2.503
_cell_volume                     2360.2(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEX3 D8 QUEST PHOTON-II diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39605
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.252
_diffrn_reflns_theta_min         2.503
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_preparation       'Slow evaporation'
_exptl_crystal_recrystallization_method
'Slow evaporation from dichlormethane and pet ether'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0348
_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)+(0.0474P)²+0.3980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4000
_reflns_number_total             5281
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj03166k2.cif
_cod_data_source_block           tg1
_cod_depositor_comments
'Adding full bibliography for 7063382--7063383.cif.'
_cod_database_code               7063382
_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_max   0.967
_shelx_estimated_absorpt_t_min   0.877
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C7(H7), C3(H3), C17(H17), C2(H2), C8(H8), C13(H13), C20(H20),
 C16(H16), C15(H15), C23(H23), C14(H14), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C)
;
_olex2_date_sample_completion    2021-06-18
_olex2_date_sample_data_collection 2021-06-18
_olex2_date_sample_submission    2021-06-18
_olex2_submission_special_instructions 'No special instructions were received'
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 0.15758(2) 0.42763(2) 0.37931(2) 0.04574(10) Uani 1 1 d . . . . .
N2 N 0.21433(16) 0.39489(10) 0.48480(10) 0.0459(4) Uani 1 1 d . . . . .
N1 N 0.11952(17) 0.31543(10) 0.35657(10) 0.0462(4) Uani 1 1 d . . . . .
N4 N 0.0948(2) 0.44435(12) 0.25806(11) 0.0599(5) Uani 1 1 d . . . . .
N3 N 0.21339(19) 0.54437(11) 0.42036(14) 0.0628(5) Uani 1 1 d . . . . .
C6 C 0.24376(19) 0.31802(12) 0.52155(11) 0.0441(4) Uani 1 1 d . . . . .
C12 C 0.4148(2) 0.23796(11) 0.43499(12) 0.0461(4) Uani 1 1 d . . . . .
C5 C 0.2603(2) 0.23856(11) 0.46752(11) 0.0422(4) Uani 1 1 d . . . . .
C4 C 0.15827(19) 0.24058(12) 0.39395(11) 0.0449(4) Uani 1 1 d . . . . .
C18 C 0.2293(2) 0.15635(12) 0.51783(13) 0.0491(4) Uani 1 1 d . . . . .
C19 C 0.3028(3) 0.08165(13) 0.50297(14) 0.0576(5) Uani 1 1 d . . . . .
H19 H 0.376917 0.081974 0.464600 0.069 Uiso 1 1 calc R U . . .
C1 C 0.0447(2) 0.29643(14) 0.28520(12) 0.0524(5) Uani 1 1 d . . . . .
C9 C 0.2287(2) 0.45685(14) 0.54527(14) 0.0552(5) Uani 1 1 d . . . . .
C7 C 0.2753(2) 0.33186(14) 0.60530(12) 0.0546(5) Uani 1 1 d . . . . .
H7 H 0.297885 0.290422 0.644953 0.066 Uiso 1 1 calc R U . . .
C3 C 0.1065(2) 0.17432(13) 0.34543(14) 0.0562(5) Uani 1 1 d . . . . .
H3 H 0.117034 0.116540 0.356690 0.067 Uiso 1 1 calc R U . . .
C17 C 0.5257(2) 0.22805(13) 0.49141(15) 0.0590(5) Uani 1 1 d . . . . .
H17 H 0.506798 0.223611 0.548731 0.071 Uiso 1 1 calc R U . . .
C2 C 0.0354(2) 0.20981(14) 0.27624(14) 0.0613(6) Uani 1 1 d . . . . .
H2 H -0.009247 0.180384 0.232884 0.074 Uiso 1 1 calc R U . . .
C8 C 0.2670(2) 0.42031(15) 0.61986(14) 0.0608(6) Uani 1 1 d . . . . .
H8 H 0.284331 0.448298 0.670485 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4474(3) 0.24610(14) 0.35069(16) 0.0680(6) Uani 1 1 d . . . . .
H13 H 0.375321 0.252523 0.311365 0.082 Uiso 1 1 calc R U . . .
C11 C 0.1934(3) 0.54322(14) 0.51373(17) 0.0690(6) Uani 1 1 d . . . . .
H11A H 0.254287 0.585196 0.540019 0.083 Uiso 1 1 calc R U . . .
H11B H 0.096257 0.557021 0.527490 0.083 Uiso 1 1 calc R U . . .
C20 C 0.2689(3) 0.00683(15) 0.54352(17) 0.0744(7) Uani 1 1 d . . . . .
H20 H 0.318603 -0.042760 0.531417 0.089 Uiso 1 1 calc R U . . .
C10 C -0.0094(3) 0.37359(15) 0.24191(14) 0.0641(6) Uani 1 1 d . . . . .
H10A H -0.101551 0.388837 0.263798 0.077 Uiso 1 1 calc R U . . .
H10B H -0.018104 0.363181 0.181873 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6638(3) 0.22469(15) 0.4637(2) 0.0780(8) Uani 1 1 d . . . . .
H16 H 0.736274 0.216713 0.502470 0.094 Uiso 1 1 calc R U . . .
C15 C 0.6953(3) 0.23293(17) 0.3800(2) 0.0927(10) Uani 1 1 d . . . . .
H15 H 0.788469 0.230512 0.361645 0.111 Uiso 1 1 calc R U . . .
C23 C 0.1209(3) 0.15381(17) 0.57562(18) 0.0812(8) Uani 1 1 d . . . . .
H23 H 0.067973 0.202556 0.586011 0.097 Uiso 1 1 calc R U . . .
C24 C 0.2234(3) 0.42877(18) 0.20620(17) 0.0810(8) Uani 1 1 d . . . . .
H24A H 0.292816 0.471560 0.218453 0.122 Uiso 1 1 calc R U . . .
H24B H 0.198999 0.431131 0.147509 0.122 Uiso 1 1 calc R U . . .
H24C H 0.261125 0.373580 0.219256 0.122 Uiso 1 1 calc R U . . .
C26 C 0.3680(3) 0.55057(17) 0.40221(19) 0.0798(8) Uani 1 1 d . . . . .
H26A H 0.416409 0.504062 0.428803 0.120 Uiso 1 1 calc R U . . .
H26B H 0.403765 0.603470 0.423741 0.120 Uiso 1 1 calc R U . . .
H26C H 0.382902 0.548157 0.342433 0.120 Uiso 1 1 calc R U . . .
C25 C 0.0286(3) 0.52444(17) 0.22796(17) 0.0817(8) Uani 1 1 d . . . . .
H25A H -0.044872 0.541082 0.266216 0.123 Uiso 1 1 calc R U . . .
H25B H -0.010916 0.515537 0.172914 0.123 Uiso 1 1 calc R U . . .
H25C H 0.098656 0.568513 0.225282 0.123 Uiso 1 1 calc R U . . .
C14 C 0.5876(4) 0.24479(18) 0.3239(2) 0.0929(10) Uani 1 1 d . . . . .
H14 H 0.608069 0.252084 0.267029 0.111 Uiso 1 1 calc R U . . .
C21 C 0.1626(3) 0.00545(19) 0.6014(2) 0.0978(10) Uani 1 1 d . . . . .
H21 H 0.139674 -0.044986 0.628912 0.117 Uiso 1 1 calc R U . . .
C27 C 0.1432(3) 0.62245(16) 0.3879(2) 0.1027(11) Uani 1 1 d . . . . .
H27A H 0.168901 0.631013 0.329982 0.154 Uiso 1 1 calc R U . . .
H27B H 0.172650 0.670697 0.420607 0.154 Uiso 1 1 calc R U . . .
H27C H 0.042613 0.616061 0.392012 0.154 Uiso 1 1 calc R U . . .
C22 C 0.0900(4) 0.0784(2) 0.6188(2) 0.1115(13) Uani 1 1 d . . . . .
H22 H 0.019564 0.078016 0.659560 0.134 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'
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
N2 Ni1 N1 88.15(7) . . ?
N2 Ni1 N4 171.11(7) . . ?
N2 Ni1 N3 83.30(8) . . ?
N1 Ni1 N4 83.13(7) . . ?
N1 Ni1 N3 171.32(7) . . ?
N3 Ni1 N4 105.37(8) . . ?
C6 N2 Ni1 134.13(13) . . ?
C6 N2 C9 107.87(17) . . ?
C9 N2 Ni1 117.95(15) . . ?
C4 N1 Ni1 133.48(13) . . ?
C4 N1 C1 108.08(16) . . ?
C1 N1 Ni1 118.28(14) . . ?
C10 N4 Ni1 104.88(12) . . ?
C24 N4 Ni1 105.25(15) . . ?
C24 N4 C10 108.66(19) . . ?
C25 N4 Ni1 122.53(16) . . ?
C25 N4 C10 107.09(19) . . ?
C25 N4 C24 107.85(18) . . ?
C11 N3 Ni1 106.02(13) . . ?
C11 N3 C26 108.5(2) . . ?
C26 N3 Ni1 104.68(15) . . ?
C27 N3 Ni1 121.39(16) . . ?
C27 N3 C11 107.3(2) . . ?
C27 N3 C26 108.5(2) . . ?
N2 C6 C5 120.25(16) . . ?
N2 C6 C7 108.38(17) . . ?
C7 C6 C5 130.53(18) . . ?
C17 C12 C5 119.96(18) . . ?
C13 C12 C5 122.30(19) . . ?
C13 C12 C17 117.7(2) . . ?
C6 C5 C12 106.84(14) . . ?
C6 C5 C18 111.97(15) . . ?
C4 C5 C6 110.56(15) . . ?
C4 C5 C12 110.14(15) . . ?
C4 C5 C18 107.13(15) . . ?
C18 C5 C12 110.24(15) . . ?
N1 C4 C5 121.55(16) . . ?
N1 C4 C3 108.09(17) . . ?
C3 C4 C5 129.65(18) . . ?
C19 C18 C5 121.61(18) . . ?
C23 C18 C5 120.64(19) . . ?
C23 C18 C19 117.6(2) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.7(2) . . ?
C20 C19 H19 119.1 . . ?
N1 C1 C2 109.61(18) . . ?
N1 C1 C10 112.55(18) . . ?
C2 C1 C10 137.8(2) . . ?
N2 C9 C11 112.9(2) . . ?
C8 C9 N2 109.54(19) . . ?
C8 C9 C11 137.5(2) . . ?
C6 C7 H7 126.2 . . ?
C6 C7 C8 107.53(19) . . ?
C8 C7 H7 126.2 . . ?
C4 C3 H3 126.1 . . ?
C4 C3 C2 107.82(19) . . ?
C2 C3 H3 126.1 . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C1 C2 C3 106.39(18) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 H2 126.8 . . ?
C9 C8 C7 106.67(18) . . ?
C9 C8 H8 126.7 . . ?
C7 C8 H8 126.7 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
N3 C11 H11A 110.0 . . ?
N3 C11 H11B 110.0 . . ?
C9 C11 N3 108.46(17) . . ?
C9 C11 H11A 110.0 . . ?
C9 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
N4 C10 H10A 110.3 . . ?
N4 C10 H10B 110.3 . . ?
C1 C10 N4 107.32(18) . . ?
C1 C10 H10A 110.3 . . ?
C1 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
C17 C16 H16 119.5 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C16 C15 H15 120.6 . . ?
C14 C15 C16 118.8(3) . . ?
C14 C15 H15 120.6 . . ?
C18 C23 H23 119.8 . . ?
C18 C23 C22 120.5(3) . . ?
C22 C23 H23 119.8 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(2) . . ?
C22 C21 H21 120.2 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
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 N2 1.8311(16) . ?
Ni1 N1 1.8342(16) . ?
Ni1 N4 2.0304(18) . ?
Ni1 N3 2.0158(18) . ?
N2 C6 1.369(2) . ?
N2 C9 1.373(2) . ?
N1 C4 1.367(2) . ?
N1 C1 1.368(2) . ?
N4 C10 1.507(3) . ?
N4 C24 1.491(3) . ?
N4 C25 1.484(3) . ?
N3 C11 1.494(3) . ?
N3 C26 1.496(3) . ?
N3 C27 1.487(3) . ?
C6 C5 1.522(2) . ?
C6 C7 1.379(3) . ?
C12 C5 1.553(3) . ?
C12 C17 1.388(3) . ?
C12 C13 1.379(3) . ?
C5 C4 1.515(3) . ?
C5 C18 1.546(2) . ?
C4 C3 1.384(3) . ?
C18 C19 1.384(3) . ?
C18 C23 1.378(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(3) . ?
C1 C2 1.371(3) . ?
C1 C10 1.484(3) . ?
C9 C8 1.364(3) . ?
C9 C11 1.484(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.410(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.403(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.381(3) . ?
C2 H2 0.9300 . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.395(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C21 1.364(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C15 1.368(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.366(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.399(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C14 H14 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.364(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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
Ni1 N2 C6 C5 12.5(3) . . . . ?
Ni1 N2 C6 C7 -176.96(14) . . . . ?
Ni1 N2 C9 C8 178.05(14) . . . . ?
Ni1 N2 C9 C11 0.5(2) . . . . ?
Ni1 N1 C4 C5 -4.2(3) . . . . ?
Ni1 N1 C4 C3 -175.48(14) . . . . ?
Ni1 N1 C1 C2 175.92(14) . . . . ?
Ni1 N1 C1 C10 -7.0(2) . . . . ?
Ni1 N4 C10 C1 -38.56(19) . . . . ?
Ni1 N3 C11 C9 34.6(2) . . . . ?
N2 Ni1 N1 C4 -16.76(18) . . . . ?
N2 Ni1 N1 C1 168.35(15) . . . . ?
N2 C6 C5 C12 83.7(2) . . . . ?
N2 C6 C5 C4 -36.2(2) . . . . ?
N2 C6 C5 C18 -155.52(16) . . . . ?
N2 C6 C7 C8 -0.9(2) . . . . ?
N2 C9 C8 C7 -0.6(2) . . . . ?
N2 C9 C11 N3 -24.5(3) . . . . ?
N1 Ni1 N2 C6 12.39(18) . . . . ?
N1 Ni1 N2 C9 -164.95(15) . . . . ?
N1 C4 C3 C2 0.5(2) . . . . ?
N1 C1 C2 C3 0.5(2) . . . . ?
N1 C1 C10 N4 31.3(2) . . . . ?
N4 Ni1 N1 C4 161.49(18) . . . . ?
N4 Ni1 N1 C1 -13.39(15) . . . . ?
N3 Ni1 N2 C6 -166.17(19) . . . . ?
N3 Ni1 N2 C9 16.49(15) . . . . ?
C6 N2 C9 C8 0.1(2) . . . . ?
C6 N2 C9 C11 -177.53(18) . . . . ?
C6 C5 C4 N1 32.6(2) . . . . ?
C6 C5 C4 C3 -158.2(2) . . . . ?
C6 C5 C18 C19 -144.95(19) . . . . ?
C6 C5 C18 C23 39.1(3) . . . . ?
C6 C7 C8 C9 1.0(2) . . . . ?
C12 C5 C4 N1 -85.2(2) . . . . ?
C12 C5 C4 C3 84.0(2) . . . . ?
C12 C5 C18 C19 -26.2(2) . . . . ?
C12 C5 C18 C23 157.9(2) . . . . ?
C12 C17 C16 C15 1.5(4) . . . . ?
C12 C13 C14 C15 1.9(4) . . . . ?
C5 C6 C7 C8 168.31(19) . . . . ?
C5 C12 C17 C16 177.99(18) . . . . ?
C5 C12 C13 C14 -179.6(2) . . . . ?
C5 C4 C3 C2 -169.81(19) . . . . ?
C5 C18 C19 C20 -175.4(2) . . . . ?
C5 C18 C23 C22 177.7(3) . . . . ?
C4 N1 C1 C2 -0.2(2) . . . . ?
C4 N1 C1 C10 176.92(17) . . . . ?
C4 C5 C18 C19 93.7(2) . . . . ?
C4 C5 C18 C23 -82.2(2) . . . . ?
C4 C3 C2 C1 -0.6(2) . . . . ?
C18 C5 C4 N1 154.87(17) . . . . ?
C18 C5 C4 C3 -35.9(3) . . . . ?
C18 C19 C20 C21 -1.5(4) . . . . ?
C18 C23 C22 C21 -3.0(5) . . . . ?
C19 C18 C23 C22 1.6(4) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C1 N1 C4 C5 171.06(17) . . . . ?
C1 N1 C4 C3 -0.2(2) . . . . ?
C9 N2 C6 C5 -169.99(17) . . . . ?
C9 N2 C6 C7 0.6(2) . . . . ?
C7 C6 C5 C12 -84.5(2) . . . . ?
C7 C6 C5 C4 155.7(2) . . . . ?
C7 C6 C5 C18 36.3(3) . . . . ?
C17 C12 C5 C6 66.0(2) . . . . ?
C17 C12 C5 C4 -173.92(16) . . . . ?
C17 C12 C5 C18 -55.9(2) . . . . ?
C17 C12 C13 C14 -0.3(3) . . . . ?
C17 C16 C15 C14 0.1(4) . . . . ?
C2 C1 C10 N4 -152.8(3) . . . . ?
C8 C9 C11 N3 158.9(3) . . . . ?
C13 C12 C5 C6 -114.8(2) . . . . ?
C13 C12 C5 C4 5.4(2) . . . . ?
C13 C12 C5 C18 123.4(2) . . . . ?
C13 C12 C17 C16 -1.3(3) . . . . ?
C11 C9 C8 C7 176.1(3) . . . . ?
C20 C21 C22 C23 2.1(6) . . . . ?
C10 C1 C2 C3 -175.5(2) . . . . ?
C16 C15 C14 C13 -1.8(4) . . . . ?
C23 C18 C19 C20 0.6(3) . . . . ?
C24 N4 C10 C1 73.6(2) . . . . ?
C26 N3 C11 C9 -77.4(2) . . . . ?
C25 N4 C10 C1 -170.16(18) . . . . ?
C27 N3 C11 C9 165.63(19) . . . . ?
