#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:00:50 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716146.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_7716146
loop_
_publ_author_name
'Goswami, Bappaditya'
'Khatua, Manas'
'Devi, Ambika'
'Hans, Shivali'
'Chatterjee, Robindo'
'Samanta, Subhas'
_publ_section_title
;
 Ligand redox controlled amine dehydrogenation and imine hemilability in
 singlet diradical azo-aromatic Ni(II) complexes: characterization of the
 electron transfer series of azo-imine complexes of Ni(II).
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10250
_journal_page_last               10260
_journal_paper_doi               10.1039/d3dt03414c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H28 N8 Ni'
_chemical_formula_sum            'C36 H28 N8 Ni'
_chemical_formula_weight         631.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-09-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-09-24 deposited with the CCDC.	2024-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                103.656(2)
_cell_angle_beta                 103.321(2)
_cell_angle_gamma                98.778(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5648(3)
_cell_length_b                   11.4031(3)
_cell_length_c                   13.4514(3)
_cell_measurement_reflns_used    16769
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      66.0730
_cell_measurement_theta_min      3.4980
_cell_volume                     1495.16(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00 102.00   1.00    2.00    --   26.33  57.00 -60.00  114
  2  ω      1.00  81.00   1.00    2.00    --   26.33 -99.00  30.00   80
  3  ω    -12.00 102.00   1.00    2.00    --   26.33  57.00  30.00  114
  4  ω    -12.00 102.00   1.00    2.00    --   26.33  57.00-180.00  114
  5  ω    -12.00 102.00   1.00    2.00    --   26.33  57.00-120.00  114
  6  ω     20.00 147.00   1.00    2.00    --   67.17  45.00 150.00  127
  7  ω     30.00 144.00   1.00    2.00    --   67.17  61.00-150.00  114
  8  ω    -19.00 155.00   1.00    2.00    --   67.17  15.00 -30.00  174
  9  ω     -4.00 109.00   1.00    2.00    --   67.17 -94.00 120.00  113
 10  ω    100.00 153.00   1.00    2.00    --   67.17 111.00  60.00   53
 11  ω     12.00 116.00   1.00    2.00    --   67.17-111.00 -90.00  104
 12  ω    100.00 153.00   1.00    2.00    --   67.17 111.00 -90.00   53
 13  ω     -9.00 104.00   1.00    2.00    --   67.17 -61.00   0.00  113
 14  ω    100.00 153.00   1.00    2.00    --   67.17 111.00  90.00   53
 15  ω    100.00 153.00   1.00    2.00    --   67.17 111.00-180.00   53
 16  ω     86.00 178.00   1.00    2.00    --  108.00 138.00 150.00   92
 17  ω     71.00 178.00   1.00    2.00    --  108.00  65.00-180.00  107
 18  ω     29.00 145.00   1.00    2.00    --  108.00 -65.00  90.00  116
 19  ω     58.00 178.00   1.00    2.00    --  108.00  43.00 -30.00  120
 20  ω     31.00 147.00   1.00    2.00    --  108.00 -54.00-150.00  116
 21  ω     21.00 178.00   1.00    2.00    --  108.00 -21.00  60.00  157
 22  ω     86.00 178.00   1.00    2.00    --  108.00 138.00   0.00   92
 23  ω     86.00 178.00   1.00    2.00    --  108.00 138.00  30.00   92
 24  ω     21.00 113.00   1.00    2.00    --  108.00-104.00 -90.00   92
 25  ω     23.00 151.00   1.00    2.00    --  108.00 -77.00-150.00  128
 26  ω     21.00 113.00   1.00    2.00    --  108.00-104.00  90.00   92
 27  ω     28.00 158.00   1.00    2.00    --  108.00 -43.00  60.00  130
 28  ω     19.00 158.00   1.00    2.00    --  108.00 -89.00 -90.00  139
 29  ω     31.00 147.00   1.00    2.00    --  108.00 -54.00 -30.00  116
 30  ω     86.00 178.00   1.00    2.00    --  108.00 138.00 120.00   92
 31  ω     21.00 113.00   1.00    2.00    --  108.00-104.00  60.00   92
 32  ω     19.00 178.00   1.00    2.00    --  108.00 -11.00-180.00  159
 33  ω     19.00 158.00   1.00    2.00    --  108.00 -89.00  90.00  139
 34  ω     69.00 178.00   1.00    2.00    --  108.00  54.00  90.00  109
 35  ω     71.00 178.00   1.00    2.00    --  108.00  65.00 -60.00  107
 36  ω     23.00 151.00   1.00    2.00    --  108.00 -77.00 -30.00  128
 37  ω     25.00 178.00   1.00    2.00    --  108.00 -32.00 -90.00  153
 38  ω     28.00 125.00   1.00    2.00    --  108.00-132.00 -99.57   97
 39  ω    -17.00 111.00   1.00    2.00    --   26.33  77.00  30.00  128
 40  ω    -50.00  64.00   1.00    2.00    --   26.33 -57.00-120.00  114
 41  ω    -17.00 111.00   1.00    2.00    --   26.33  77.00  90.00  128
 42  ω     57.00 121.00   1.00    2.00    --   26.33 178.00 -60.00   64
 43  ω    -50.00  64.00   1.00    2.00    --   26.33 -57.00 150.00  114
 44  ω     24.00 152.00   1.00    2.00    --   67.17  77.00 -30.00  128
 45  ω     24.00 152.00   1.00    2.00    --   67.17  77.00  30.00  128
 46  ω     30.00 144.00   1.00    2.00    --   67.17  61.00  30.00  114
 47  ω     24.00 152.00   1.00    2.00    --   67.17  77.00-120.00  128
 48  ω     24.00 152.00   1.00    2.00    --   67.17  77.00 150.00  128
 49  ω     24.00 152.00   1.00    2.00    --   67.17  77.00 -90.00  128
 50  ω     24.00 152.00   1.00    2.00    --   67.17  77.00 108.02  128
 51  ω     24.00 152.00   1.00    2.00    --   67.17  77.00 -60.00  128
 52  ω     24.00 152.00   1.00    2.00    --   67.17  77.00-150.00  128
 53  ω     30.00 144.00   1.00    2.00    --   67.17  61.00  90.00  114
 54  ω     65.00 149.00   1.00    2.00    --  108.00  77.00 120.00   84
 55  ω     58.00 178.00   1.00    2.00    --  108.00  43.00 -90.00  120
 56  ω     58.00 178.00   1.00    2.00    --  108.00  43.00  30.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0170078000
_diffrn_orient_matrix_UB_12      0.1412743000
_diffrn_orient_matrix_UB_13      0.0231974000
_diffrn_orient_matrix_UB_21      -0.1525910000
_diffrn_orient_matrix_UB_22      -0.0158747000
_diffrn_orient_matrix_UB_23      -0.0343927000
_diffrn_orient_matrix_UB_31      -0.0035986000
_diffrn_orient_matrix_UB_32      0.0095891000
_diffrn_orient_matrix_UB_33      0.1154485000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26354
_diffrn_reflns_theta_full        66.25
_diffrn_reflns_theta_max         66.25
_diffrn_reflns_theta_min         3.52
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brownish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0312
_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)+(0.0431P)²+0.9499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                4929
_reflns_number_total             5224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt03414c2.cif
_cod_data_source_block           '[2]'
_cod_depositor_comments
'Adding full bibliography for 7716146--7716150.cif.'
_cod_database_code               7716146
_chemical_oxdiff_formula         'C H N Ni'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C9A(H9A), C8A(H8A), C1A(H1A), C10(H10), C18A(H18A), C1(H1),
 C17A(H17A), C10A(H10A), C12(H12), C14A(H14A), C5A(H5A), C15A(H15A), C4A(H4A),
 C18(H18), C8(H8), C16A(H16A), C5(H5), C3A(H3A), C9(H9), C14(H14), C2A(H2A),
 C3(H3), C4(H4), C15(H15), C2(H2), C17(H17), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.319
_oxdiff_exptl_absorpt_empirical_full_min 0.762
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.55719(2) 0.38489(2) 0.23886(2) 0.01584(9) Uani 1 1 d . . .
N3A N 0.63064(12) 0.50396(12) 0.37881(10) 0.0160(3) Uani 1 1 d . . .
N1 N 0.41101(12) 0.24958(12) 0.18763(10) 0.0182(3) Uani 1 1 d . . .
N2 N 0.30838(13) 0.24823(13) 0.10884(10) 0.0205(3) Uani 1 1 d . . .
N1A N 0.73588(12) 0.37146(12) 0.26422(10) 0.0170(3) Uani 1 1 d . . .
N2A N 0.82214(12) 0.43327(12) 0.35757(10) 0.0181(3) Uani 1 1 d . . .
N3 N 0.44165(12) 0.44289(12) 0.13431(10) 0.0180(3) Uani 1 1 d . . .
N4A N 0.37707(13) 0.66633(13) 0.42727(11) 0.0212(3) Uani 1 1 d . . .
N4 N 0.59012(14) 0.75620(13) 0.16084(12) 0.0257(3) Uani 1 1 d . . .
C6 C 0.39158(16) 0.14928(14) 0.23234(13) 0.0196(3) Uani 1 1 d . . .
C12A C 0.43403(15) 0.58337(15) 0.38759(12) 0.0182(3) Uani 1 1 d . . .
H12A H 0.3851 0.5191 0.3252 0.022 Uiso 1 1 calc R . .
C11A C 0.57438(15) 0.58548(14) 0.43677(12) 0.0175(3) Uani 1 1 d . . .
C6A C 0.79427(15) 0.30282(14) 0.19125(12) 0.0182(3) Uani 1 1 d . . .
C7 C 0.32696(15) 0.35534(15) 0.08045(13) 0.0200(3) Uani 1 1 d . . .
C13A C 0.24699(15) 0.66773(14) 0.37055(13) 0.0195(3) Uani 1 1 d . . .
C9A C 0.77917(16) 0.66552(15) 0.57662(13) 0.0211(3) Uani 1 1 d . . .
H9A H 0.8284 0.7196 0.6445 0.025 Uiso 1 1 calc R . .
C7A C 0.76281(14) 0.50689(14) 0.41877(12) 0.0170(3) Uani 1 1 d . . .
C8A C 0.83872(15) 0.58561(15) 0.51954(13) 0.0202(3) Uani 1 1 d . . .
H8A H 0.9292 0.5833 0.5473 0.024 Uiso 1 1 calc R . .
C1A C 0.71083(16) 0.20730(15) 0.10500(13) 0.0221(3) Uani 1 1 d . . .
H1A H 0.6181 0.1862 0.0983 0.026 Uiso 1 1 calc R . .
C10 C 0.35795(17) 0.57771(17) 0.03479(14) 0.0257(4) Uani 1 1 d . . .
H10 H 0.3697 0.6560 0.0209 0.031 Uiso 1 1 calc R . .
C11 C 0.45406(16) 0.55375(15) 0.11122(13) 0.0208(3) Uani 1 1 d . . .
C18A C 0.16075(17) 0.70910(15) 0.42868(14) 0.0237(4) Uani 1 1 d . . .
H18A H 0.1874 0.7293 0.5042 0.028 Uiso 1 1 calc R . .
C1 C 0.50270(17) 0.12731(16) 0.29789(14) 0.0240(4) Uani 1 1 d . . .
H1 H 0.5893 0.1730 0.3058 0.029 Uiso 1 1 calc R . .
C13 C 0.70058(17) 0.84875(15) 0.22940(14) 0.0248(4) Uani 1 1 d . . .
C17A C 0.03593(16) 0.72063(16) 0.37567(15) 0.0262(4) Uani 1 1 d . . .
H17A H -0.0234 0.7468 0.4154 0.031 Uiso 1 1 calc R . .
C10A C 0.64567(16) 0.66706(15) 0.53437(13) 0.0205(3) Uani 1 1 d . . .
H10A H 0.6043 0.7237 0.5724 0.025 Uiso 1 1 calc R . .
C12 C 0.57344(16) 0.64918(15) 0.17557(13) 0.0216(3) Uani 1 1 d . . .
H12 H 0.6383 0.6311 0.2282 0.026 Uiso 1 1 calc R . .
C14A C 0.20677(16) 0.64083(16) 0.25982(14) 0.0248(4) Uani 1 1 d . . .
H14A H 0.2648 0.6128 0.2195 0.030 Uiso 1 1 calc R . .
C5A C 0.93064(16) 0.33334(16) 0.20094(13) 0.0221(3) Uani 1 1 d . . .
H5A H 0.9878 0.3984 0.2594 0.026 Uiso 1 1 calc R . .
C15A C 0.08309(17) 0.65474(17) 0.20841(14) 0.0278(4) Uani 1 1 d . . .
H15A H 0.0566 0.6370 0.1330 0.033 Uiso 1 1 calc R . .
C4A C 0.98189(17) 0.26806(17) 0.12473(14) 0.0277(4) Uani 1 1 d . . .
H4A H 1.0747 0.2882 0.1315 0.033 Uiso 1 1 calc R . .
C18 C 0.77015(19) 0.92537(16) 0.18390(15) 0.0304(4) Uani 1 1 d . . .
H18 H 0.7452 0.9125 0.1090 0.036 Uiso 1 1 calc R . .
C8 C 0.22774(16) 0.37547(17) 0.00097(13) 0.0256(4) Uani 1 1 d . . .
H8 H 0.1502 0.3124 -0.0367 0.031 Uiso 1 1 calc R . .
C16A C -0.00283(16) 0.69475(16) 0.26710(15) 0.0276(4) Uani 1 1 d . . .
H16A H -0.0880 0.7040 0.2318 0.033 Uiso 1 1 calc R . .
C5 C 0.26393(17) 0.08010(15) 0.21919(14) 0.0254(4) Uani 1 1 d . . .
H5 H 0.1878 0.0936 0.1735 0.031 Uiso 1 1 calc R . .
C3A C 0.89885(19) 0.17329(17) 0.03830(14) 0.0300(4) Uani 1 1 d . . .
H3A H 0.9347 0.1295 -0.0140 0.036 Uiso 1 1 calc R . .
C9 C 0.24347(17) 0.48670(18) -0.02198(14) 0.0277(4) Uani 1 1 d . . .
H9 H 0.1773 0.5016 -0.0758 0.033 Uiso 1 1 calc R . .
C14 C 0.73541(17) 0.87008(16) 0.33960(15) 0.0271(4) Uani 1 1 d . . .
H14 H 0.6883 0.8179 0.3709 0.033 Uiso 1 1 calc R . .
C2A C 0.76382(18) 0.14319(17) 0.02894(14) 0.0278(4) Uani 1 1 d . . .
H2A H 0.7070 0.0783 -0.0299 0.033 Uiso 1 1 calc R . .
C3 C 0.3609(2) -0.02858(17) 0.33981(16) 0.0376(5) Uani 1 1 d . . .
H3 H 0.3502 -0.0889 0.3771 0.045 Uiso 1 1 calc R . .
C4 C 0.2502(2) -0.00783(17) 0.27336(16) 0.0343(4) Uani 1 1 d . . .
H4 H 0.1640 -0.0546 0.2650 0.041 Uiso 1 1 calc R . .
C15 C 0.83909(19) 0.96783(18) 0.40333(16) 0.0327(4) Uani 1 1 d . . .
H15 H 0.8620 0.9838 0.4786 0.039 Uiso 1 1 calc R . .
C2 C 0.4868(2) 0.03848(17) 0.35178(15) 0.0322(4) Uani 1 1 d . . .
H2 H 0.5626 0.0238 0.3969 0.039 Uiso 1 1 calc R . .
C17 C 0.87589(19) 1.02031(17) 0.24863(16) 0.0341(4) Uani 1 1 d . . .
H17 H 0.9257 1.0707 0.2176 0.041 Uiso 1 1 calc R . .
C16 C 0.90943(19) 1.04234(17) 0.35725(16) 0.0349(4) Uani 1 1 d . . .
H16 H 0.9810 1.1088 0.4010 0.042 Uiso 1 1 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
N3A Ni1 N3 114.69(5) . . ?
N1 Ni1 N3A 130.84(6) . . ?
N1 Ni1 N3 80.51(6) . . ?
N1A Ni1 N3A 80.46(5) . . ?
N1A Ni1 N1 124.33(6) . . ?
N1A Ni1 N3 133.14(6) . . ?
C11A N3A Ni1 130.80(10) . . ?
C11A N3A C7A 117.97(13) . . ?
C7A N3A Ni1 111.11(10) . . ?
N2 N1 Ni1 119.69(10) . . ?
N2 N1 C6 114.14(12) . . ?
C6 N1 Ni1 125.88(10) . . ?
N1 N2 C7 110.49(12) . . ?
N2A N1A Ni1 119.58(10) . . ?
N2A N1A C6A 113.64(12) . . ?
C6A N1A Ni1 126.75(10) . . ?
N1A N2A C7A 110.35(12) . . ?
C7 N3 Ni1 111.07(10) . . ?
C11 N3 Ni1 131.34(11) . . ?
C11 N3 C7 117.52(13) . . ?
C12A N4A C13A 118.71(14) . . ?
C12 N4 C13 118.71(15) . . ?
C1 C6 N1 117.90(14) . . ?
C1 C6 C5 119.97(16) . . ?
C5 C6 N1 121.91(15) . . ?
N4A C12A H12A 119.4 . . ?
N4A C12A C11A 121.11(14) . . ?
C11A C12A H12A 119.4 . . ?
N3A C11A C12A 115.86(13) . . ?
N3A C11A C10A 122.11(14) . . ?
C10A C11A C12A 122.01(14) . . ?
C1A C6A N1A 118.40(14) . . ?
C1A C6A C5A 119.94(15) . . ?
C5A C6A N1A 121.57(14) . . ?
N2 C7 N3 118.13(14) . . ?
N2 C7 C8 120.02(14) . . ?
N3 C7 C8 121.81(15) . . ?
C18A C13A N4A 118.21(15) . . ?
C14A C13A N4A 122.37(14) . . ?
C14A C13A C18A 119.12(15) . . ?
C8A C9A H9A 120.1 . . ?
C8A C9A C10A 119.71(15) . . ?
C10A C9A H9A 120.1 . . ?
N3A C7A C8A 122.01(14) . . ?
N2A C7A N3A 118.27(13) . . ?
N2A C7A C8A 119.70(13) . . ?
C9A C8A C7A 118.67(14) . . ?
C9A C8A H8A 120.7 . . ?
C7A C8A H8A 120.7 . . ?
C6A C1A H1A 120.1 . . ?
C2A C1A C6A 119.78(15) . . ?
C2A C1A H1A 120.1 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.71(16) . . ?
C9 C10 H10 120.1 . . ?
N3 C11 C10 122.36(15) . . ?
N3 C11 C12 116.42(14) . . ?
C10 C11 C12 121.17(15) . . ?
C13A C18A H18A 120.1 . . ?
C17A C18A C13A 119.76(16) . . ?
C17A C18A H18A 120.1 . . ?
C6 C1 H1 120.1 . . ?
C2 C1 C6 119.88(16) . . ?
C2 C1 H1 120.1 . . ?
C18 C13 N4 117.61(16) . . ?
C18 C13 C14 119.97(16) . . ?
C14 C13 N4 122.28(16) . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A C18A 120.91(16) . . ?
C16A C17A H17A 119.5 . . ?
C11A C10A C9A 119.42(15) . . ?
C11A C10A H10A 120.3 . . ?
C9A C10A H10A 120.3 . . ?
N4 C12 C11 120.10(15) . . ?
N4 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A C13A 120.39(16) . . ?
C15A C14A H14A 119.8 . . ?
C6A C5A H5A 120.2 . . ?
C4A C5A C6A 119.53(16) . . ?
C4A C5A H5A 120.2 . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A C16A 120.03(17) . . ?
C16A C15A H15A 120.0 . . ?
C5A C4A H4A 119.7 . . ?
C5A C4A C3A 120.67(16) . . ?
C3A C4A H4A 119.7 . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.53(18) . . ?
C17 C18 H18 120.2 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.54(15) . . ?
C9 C8 H8 120.2 . . ?
C17A C16A C15A 119.78(15) . . ?
C17A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.29(17) . . ?
C4 C5 H5 120.4 . . ?
C4A C3A H3A 120.2 . . ?
C2A C3A C4A 119.68(16) . . ?
C2A C3A H3A 120.2 . . ?
C10 C9 H9 120.5 . . ?
C8 C9 C10 119.00(15) . . ?
C8 C9 H9 120.5 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.65(17) . . ?
C15 C14 H14 120.2 . . ?
C1A C2A H2A 119.8 . . ?
C3A C2A C1A 120.41(16) . . ?
C3A C2A H2A 119.8 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.05(17) . . ?
C5 C4 C3 120.70(17) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.01(18) . . ?
C16 C15 H15 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.10(18) . . ?
C3 C2 H2 120.0 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.57(18) . . ?
C16 C17 H17 119.7 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.23(17) . . ?
C17 C16 H16 119.9 . . ?
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 N3A 1.9462(13) . ?
Ni1 N1 1.8764(13) . ?
Ni1 N1A 1.8762(13) . ?
Ni1 N3 1.9492(13) . ?
N3A C11A 1.366(2) . ?
N3A C7A 1.3679(19) . ?
N1 N2 1.3254(18) . ?
N1 C6 1.422(2) . ?
N2 C7 1.363(2) . ?
N1A N2A 1.3277(18) . ?
N1A C6A 1.421(2) . ?
N2A C7A 1.359(2) . ?
N3 C7 1.369(2) . ?
N3 C11 1.366(2) . ?
N4A C12A 1.275(2) . ?
N4A C13A 1.414(2) . ?
N4 C13 1.412(2) . ?
N4 C12 1.274(2) . ?
C6 C1 1.391(2) . ?
C6 C5 1.404(2) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.472(2) . ?
C11A C10A 1.382(2) . ?
C6A C1A 1.396(2) . ?
C6A C5A 1.397(2) . ?
C7 C8 1.403(2) . ?
C13A C18A 1.396(2) . ?
C13A C14A 1.395(2) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.372(2) . ?
C9A C10A 1.398(2) . ?
C7A C8A 1.411(2) . ?
C8A H8A 0.9500 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.389(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(2) . ?
C10 C9 1.393(3) . ?
C11 C12 1.469(2) . ?
C18A H18A 0.9500 . ?
C18A C17A 1.389(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(2) . ?
C13 C18 1.394(3) . ?
C13 C14 1.394(3) . ?
C17A H17A 0.9500 . ?
C17A C16A 1.368(3) . ?
C10A H10A 0.9500 . ?
C12 H12 0.9500 . ?
C14A H14A 0.9500 . ?
C14A C15A 1.382(2) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.384(2) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.393(3) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.392(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(3) . ?
C16A H16A 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.381(3) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.384(3) . ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C2A H2A 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C3 C2 1.383(3) . ?
C4 H4 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.388(3) . ?
C2 H2 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.373(3) . ?
C16 H16 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
Ni1 N3A C11A C12A 1.1(2) . . . . ?
Ni1 N3A C11A C10A -177.36(11) . . . . ?
Ni1 N3A C7A N2A 1.80(17) . . . . ?
Ni1 N3A C7A C8A -179.74(12) . . . . ?
Ni1 N1 N2 C7 -2.64(17) . . . . ?
Ni1 N1 C6 C1 -20.4(2) . . . . ?
Ni1 N1 C6 C5 154.24(12) . . . . ?
Ni1 N1A N2A C7A -4.75(16) . . . . ?
Ni1 N1A C6A C1A -20.8(2) . . . . ?
Ni1 N1A C6A C5A 155.60(12) . . . . ?
Ni1 N3 C7 N2 2.47(18) . . . . ?
Ni1 N3 C7 C8 179.95(13) . . . . ?
Ni1 N3 C11 C10 -178.29(12) . . . . ?
Ni1 N3 C11 C12 -0.8(2) . . . . ?
N3A Ni1 N1 N2 117.74(11) . . . . ?
N3A Ni1 N1 C6 -55.71(15) . . . . ?
N3A Ni1 N1A N2A 4.64(11) . . . . ?
N3A Ni1 N1A C6A -173.26(13) . . . . ?
N3A Ni1 N3 C7 -133.64(10) . . . . ?
N3A Ni1 N3 C11 43.00(15) . . . . ?
N3A C11A C10A C9A -1.0(2) . . . . ?
N3A C7A C8A C9A -3.1(2) . . . . ?
N1 Ni1 N3A C11A -59.77(15) . . . . ?
N1 Ni1 N3A C7A 124.38(10) . . . . ?
N1 Ni1 N1A N2A -128.85(11) . . . . ?
N1 Ni1 N1A C6A 53.25(14) . . . . ?
N1 Ni1 N3 C7 -2.88(10) . . . . ?
N1 Ni1 N3 C11 173.76(15) . . . . ?
N1 N2 C7 N3 -0.1(2) . . . . ?
N1 N2 C7 C8 -177.60(14) . . . . ?
N1 C6 C1 C2 173.57(15) . . . . ?
N1 C6 C5 C4 -173.40(15) . . . . ?
N2 N1 C6 C1 165.83(14) . . . . ?
N2 N1 C6 C5 -19.5(2) . . . . ?
N2 C7 C8 C9 175.64(15) . . . . ?
N1A Ni1 N3A C11A 172.60(14) . . . . ?
N1A Ni1 N3A C7A -3.25(10) . . . . ?
N1A Ni1 N1 N2 -133.29(11) . . . . ?
N1A Ni1 N1 C6 53.27(14) . . . . ?
N1A Ni1 N3 C7 125.94(11) . . . . ?
N1A Ni1 N3 C11 -57.42(17) . . . . ?
N1A N2A C7A N3A 1.67(19) . . . . ?
N1A N2A C7A C8A -176.84(13) . . . . ?
N1A C6A C1A C2A 176.29(15) . . . . ?
N1A C6A C5A C4A -176.54(15) . . . . ?
N2A N1A C6A C1A 161.17(14) . . . . ?
N2A N1A C6A C5A -22.4(2) . . . . ?
N2A C7A C8A C9A 175.36(14) . . . . ?
N3 Ni1 N3A C11A 39.29(15) . . . . ?
N3 Ni1 N3A C7A -136.56(10) . . . . ?
N3 Ni1 N1 N2 3.20(11) . . . . ?
N3 Ni1 N1 C6 -170.24(13) . . . . ?
N3 Ni1 N1A N2A 119.67(11) . . . . ?
N3 Ni1 N1A C6A -58.23(15) . . . . ?
N3 C7 C8 C9 -1.8(3) . . . . ?
N3 C11 C12 N4 -177.96(15) . . . . ?
N4A C12A C11A N3A -170.23(14) . . . . ?
N4A C12A C11A C10A 8.2(2) . . . . ?
N4A C13A C18A C17A 175.12(15) . . . . ?
N4A C13A C14A C15A -173.80(16) . . . . ?
N4 C13 C18 C17 177.54(16) . . . . ?
N4 C13 C14 C15 -175.47(16) . . . . ?
C6 N1 N2 C7 171.54(13) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C12A N4A C13A C18A 148.18(16) . . . . ?
C12A N4A C13A C14A -38.1(2) . . . . ?
C12A C11A C10A C9A -179.39(15) . . . . ?
C11A N3A C7A N2A -174.65(13) . . . . ?
C11A N3A C7A C8A 3.8(2) . . . . ?
C6A N1A N2A C7A 173.42(12) . . . . ?
C6A C1A C2A C3A 0.1(3) . . . . ?
C6A C5A C4A C3A 0.6(3) . . . . ?
C7 N3 C11 C10 -1.8(2) . . . . ?
C7 N3 C11 C12 175.65(14) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C13A N4A C12A C11A 173.14(14) . . . . ?
C13A C18A C17A C16A -1.5(3) . . . . ?
C13A C14A C15A C16A -0.6(3) . . . . ?
C7A N3A C11A C12A 176.72(13) . . . . ?
C7A N3A C11A C10A -1.7(2) . . . . ?
C8A C9A C10A C11A 1.8(2) . . . . ?
C1A C6A C5A C4A -0.2(2) . . . . ?
C10 C11 C12 N4 -0.4(2) . . . . ?
C11 N3 C7 N2 -174.69(14) . . . . ?
C11 N3 C7 C8 2.8(2) . . . . ?
C11 C10 C9 C8 1.2(3) . . . . ?
C18A C13A C14A C15A -0.1(2) . . . . ?
C18A C17A C16A C15A 0.8(3) . . . . ?
C1 C6 C5 C4 1.1(2) . . . . ?
C13 N4 C12 C11 175.18(15) . . . . ?
C13 C18 C17 C16 -2.4(3) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
C10A C9A C8A C7A 0.2(2) . . . . ?
C12 N4 C13 C18 138.69(17) . . . . ?
C12 N4 C13 C14 -45.6(2) . . . . ?
C14A C13A C18A C17A 1.2(2) . . . . ?
C14A C15A C16A C17A 0.3(3) . . . . ?
C5A C6A C1A C2A -0.2(2) . . . . ?
C5A C4A C3A C2A -0.6(3) . . . . ?
C4A C3A C2A C1A 0.2(3) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C18 C17 C16 C15 1.3(3) . . . . ?
C5 C6 C1 C2 -1.2(2) . . . . ?
C9 C10 C11 N3 -0.1(3) . . . . ?
C9 C10 C11 C12 -177.51(15) . . . . ?
C14 C13 C18 C17 1.7(3) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C4 C3 C2 C1 0.4(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
