#------------------------------------------------------------------------------
#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/82/4308278.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_4308278
loop_
_publ_author_name
'Nicoleta Muresan'
'Krzysztof Chlopek'
'Thomas Weyhermüller'
'Frank Neese'
'Karl Wieghardt'
_publ_section_title
;
Bis(α-diimine)nickel Complexes: Molecular and Electronic Structure of
Three Members of the Electron-Transfer Series [Ni(L)2]z (z= 0, 1+, 2+) (L =
2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A Combined Experimental
and Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5327
_journal_page_last               5337
_journal_paper_doi               10.1021/ic700407m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C28 H40 N4 Ni'
_chemical_formula_weight         491.35
_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                91.161(5)
_cell_angle_beta                 90.020(5)
_cell_angle_gamma                99.519(5)
_cell_formula_units_Z            4
_cell_length_a                   10.1190(4)
_cell_length_b                   9.9954(3)
_cell_length_c                   26.5990(8)
_cell_measurement_temperature    100(2)
_cell_volume                     2652.71(16)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'959 images at 0.8 deg. stepwise rotation in omega and phi, 192 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41996
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10392
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0145P)²+4.3918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                7730
_reflns_number_total             10392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700407m-file002_1.cif
_cod_data_source_block           1
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2652.71(15)
_cod_database_code               4308278
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.39072(3) 0.83242(4) 0.846409(13) 0.01263(9) Uani 1 1 d . A .
N1 N 0.2605(2) 0.7208(2) 0.88788(8) 0.0124(5) Uani 1 1 d . . .
C2 C 0.1336(3) 0.7302(3) 0.87656(10) 0.0137(6) Uani 1 1 d . . .
C3 C 0.1208(3) 0.8126(3) 0.83504(11) 0.0171(6) Uani 1 1 d . A .
H3 H 0.0357 0.8283 0.8239 0.021 Uiso 1 1 calc R . .
N4 N 0.2324(2) 0.8671(2) 0.81233(8) 0.0178(5) Uani 1 1 d D . .
C5 C 0.2351(6) 0.9511(6) 0.76666(17) 0.0232(11) Uani 0.557(4) 1 d PD A 1
H5 H 0.2851 1.0432 0.7758 0.028 Uiso 0.557(4) 1 calc PR A 1
C6 C 0.3130(5) 0.8939(7) 0.7245(2) 0.0325(12) Uani 0.557(4) 1 d PD A 1
H6A H 0.4017 0.8832 0.7369 0.049 Uiso 0.557(4) 1 calc PR A 1
H6B H 0.3230 0.9564 0.6963 0.049 Uiso 0.557(4) 1 calc PR A 1
H6C H 0.2642 0.8055 0.7132 0.049 Uiso 0.557(4) 1 calc PR A 1
C7 C 0.0965(5) 0.9699(7) 0.7490(2) 0.0383(12) Uani 0.557(4) 1 d PD A 1
H7A H 0.0489 1.0065 0.7768 0.057 Uiso 0.557(4) 1 calc PR A 1
H7B H 0.0461 0.8822 0.7377 0.057 Uiso 0.557(4) 1 calc PR A 1
H7C H 0.1053 1.0331 0.7210 0.057 Uiso 0.557(4) 1 calc PR A 1
C5X C 0.2098(7) 0.9643(7) 0.7727(2) 0.0232(11) Uani 0.443(4) 1 d PD A 2
H5X H 0.1527 1.0297 0.7860 0.028 Uiso 0.443(4) 1 calc PR A 2
C6X C 0.3469(6) 1.0394(8) 0.7573(3) 0.0325(12) Uani 0.443(4) 1 d PD A 2
H6X1 H 0.3904 1.0906 0.7863 0.049 Uiso 0.443(4) 1 calc PR A 2
H6X2 H 0.3361 1.1021 0.7304 0.049 Uiso 0.443(4) 1 calc PR A 2
H6X3 H 0.4025 0.9738 0.7454 0.049 Uiso 0.443(4) 1 calc PR A 2
C7X C 0.1416(8) 0.8827(8) 0.7281(3) 0.0383(12) Uani 0.443(4) 1 d PD A 2
H7X1 H 0.0540 0.8341 0.7385 0.057 Uiso 0.443(4) 1 calc PR A 2
H7X2 H 0.1974 0.8173 0.7163 0.057 Uiso 0.443(4) 1 calc PR A 2
H7X3 H 0.1294 0.9443 0.7009 0.057 Uiso 0.443(4) 1 calc PR A 2
C8 C 0.2923(3) 0.6421(3) 0.93107(10) 0.0149(6) Uani 1 1 d . . .
H8 H 0.2110 0.6212 0.9527 0.018 Uiso 1 1 calc R . .
C9 C 0.4055(3) 0.7248(3) 0.96189(11) 0.0209(7) Uani 1 1 d . . .
H9A H 0.3781 0.8094 0.9738 0.031 Uiso 1 1 calc R . .
H9B H 0.4855 0.7457 0.9409 0.031 Uiso 1 1 calc R . .
H9C H 0.4257 0.6722 0.9908 0.031 Uiso 1 1 calc R . .
C10 C 0.3339(3) 0.5097(3) 0.91309(12) 0.0253(7) Uani 1 1 d . . .
H10A H 0.2609 0.4568 0.8933 0.038 Uiso 1 1 calc R . .
H10B H 0.3534 0.4576 0.9422 0.038 Uiso 1 1 calc R . .
H10C H 0.4141 0.5295 0.8921 0.038 Uiso 1 1 calc R . .
C11 C 0.0091(3) 0.6666(3) 0.90284(10) 0.0141(6) Uani 1 1 d . . .
C12 C -0.0841(3) 0.7490(3) 0.91695(10) 0.0159(6) Uani 1 1 d . . .
H12 H -0.0639 0.8440 0.9120 0.019 Uiso 1 1 calc R . .
C13 C -0.2056(3) 0.6938(3) 0.93803(11) 0.0191(7) Uani 1 1 d . . .
H13 H -0.2680 0.7512 0.9473 0.023 Uiso 1 1 calc R . .
C14 C -0.2368(3) 0.5561(3) 0.94571(11) 0.0216(7) Uani 1 1 d . . .
H14 H -0.3203 0.5185 0.9601 0.026 Uiso 1 1 calc R . .
C15 C -0.1449(3) 0.4729(3) 0.93223(12) 0.0235(7) Uani 1 1 d . . .
H15 H -0.1653 0.3780 0.9376 0.028 Uiso 1 1 calc R . .
C16 C -0.0233(3) 0.5279(3) 0.91094(11) 0.0204(7) Uani 1 1 d . . .
H16 H 0.0387 0.4700 0.9018 0.024 Uiso 1 1 calc R . .
N21 N 0.5159(2) 0.9765(2) 0.87859(8) 0.0114(5) Uani 1 1 d . . .
C22 C 0.6443(3) 0.9657(3) 0.87090(10) 0.0111(6) Uani 1 1 d . A .
C23 C 0.6618(3) 0.8610(3) 0.83601(10) 0.0124(6) Uani 1 1 d . . .
H23 H 0.7485 0.8475 0.8256 0.015 Uiso 1 1 calc R A .
N24 N 0.5532(2) 0.7834(2) 0.81867(8) 0.0153(5) Uani 1 1 d D A .
C25 C 0.5721(5) 0.6720(4) 0.78301(16) 0.0213(8) Uani 0.734(5) 1 d PD A 1
H25 H 0.6299 0.7130 0.7549 0.026 Uiso 0.734(5) 1 calc PR A 1
C26 C 0.4385(4) 0.6070(6) 0.76050(19) 0.0403(16) Uani 0.734(5) 1 d PD A 1
H26A H 0.3955 0.6768 0.7449 0.060 Uiso 0.734(5) 1 calc PR A 1
H26B H 0.3806 0.5635 0.7871 0.060 Uiso 0.734(5) 1 calc PR A 1
H26C H 0.4530 0.5387 0.7350 0.060 Uiso 0.734(5) 1 calc PR A 1
C27 C 0.6439(5) 0.5680(5) 0.80774(18) 0.0403(13) Uani 0.734(5) 1 d PD A 1
H27A H 0.7297 0.6136 0.8217 0.060 Uiso 0.734(5) 1 calc PR A 1
H27B H 0.6600 0.4994 0.7827 0.060 Uiso 0.734(5) 1 calc PR A 1
H27C H 0.5882 0.5242 0.8348 0.060 Uiso 0.734(5) 1 calc PR A 1
C25X C 0.5721(12) 0.6842(11) 0.7779(4) 0.0213(8) Uani 0.266(5) 1 d PD A 2
H25X H 0.5536 0.7261 0.7453 0.026 Uiso 0.266(5) 1 calc PR A 2
C26X C 0.4644(13) 0.5600(17) 0.7841(6) 0.0403(16) Uani 0.266(5) 1 d PD A 2
H26D H 0.3766 0.5884 0.7869 0.060 Uiso 0.266(5) 1 calc PR A 2
H26E H 0.4826 0.5125 0.8146 0.060 Uiso 0.266(5) 1 calc PR A 2
H26F H 0.4648 0.4989 0.7548 0.060 Uiso 0.266(5) 1 calc PR A 2
C27X C 0.7100(11) 0.6426(13) 0.7734(5) 0.0403(13) Uani 0.266(5) 1 d PD A 2
H27D H 0.7779 0.7236 0.7690 0.060 Uiso 0.266(5) 1 calc PR A 2
H27E H 0.7111 0.5810 0.7443 0.060 Uiso 0.266(5) 1 calc PR A 2
H27F H 0.7298 0.5966 0.8040 0.060 Uiso 0.266(5) 1 calc PR A 2
C28 C 0.4817(3) 1.0900(3) 0.91015(10) 0.0134(6) Uani 1 1 d . A .
H28 H 0.5254 1.0885 0.9438 0.016 Uiso 1 1 calc R . .
C29 C 0.3304(3) 1.0733(3) 0.91744(11) 0.0198(7) Uani 1 1 d . . .
H29A H 0.2984 0.9864 0.9333 0.030 Uiso 1 1 calc R A .
H29B H 0.2864 1.0753 0.8847 0.030 Uiso 1 1 calc R . .
H29C H 0.3091 1.1476 0.9390 0.030 Uiso 1 1 calc R . .
C30 C 0.5318(3) 1.2264(3) 0.88616(12) 0.0212(7) Uani 1 1 d . . .
H30A H 0.6291 1.2376 0.8818 0.032 Uiso 1 1 calc R A .
H30B H 0.5097 1.2997 0.9080 0.032 Uiso 1 1 calc R . .
H30C H 0.4886 1.2295 0.8533 0.032 Uiso 1 1 calc R . .
C31 C 0.7643(3) 1.0427(3) 0.89679(10) 0.0116(6) Uani 1 1 d . . .
C32 C 0.8764(3) 1.1000(3) 0.86946(11) 0.0153(6) Uani 1 1 d . A .
H32 H 0.8729 1.0969 0.8338 0.018 Uiso 1 1 calc R . .
C33 C 0.9931(3) 1.1615(3) 0.89366(11) 0.0179(6) Uani 1 1 d . . .
H33 H 1.0687 1.1995 0.8745 0.022 Uiso 1 1 calc R A .
C34 C 0.9995(3) 1.1677(3) 0.94559(11) 0.0180(6) Uani 1 1 d . A .
H34 H 1.0789 1.2108 0.9622 0.022 Uiso 1 1 calc R . .
C35 C 0.8891(3) 1.1105(3) 0.97334(11) 0.0169(6) Uani 1 1 d . . .
H35 H 0.8932 1.1140 1.0090 0.020 Uiso 1 1 calc R A .
C36 C 0.7734(3) 1.0484(3) 0.94931(10) 0.0140(6) Uani 1 1 d . A .
H36 H 0.6988 1.0090 0.9688 0.017 Uiso 1 1 calc R . .
Ni2 Ni -0.10578(4) 0.33484(4) 0.651548(14) 0.02110(11) Uani 1 1 d . . .
N41 N -0.1864(3) 0.4863(2) 0.62991(9) 0.0211(6) Uani 1 1 d . . .
C42 C -0.3172(3) 0.4729(3) 0.63960(11) 0.0213(7) Uani 1 1 d . . .
C43 C -0.3693(3) 0.3515(3) 0.66464(11) 0.0235(7) Uani 1 1 d . . .
H43 H -0.4616 0.3292 0.6729 0.028 Uiso 1 1 calc R . .
N44 N -0.2825(3) 0.2712(2) 0.67588(9) 0.0234(6) Uani 1 1 d . . .
C45 C -0.3340(4) 0.1498(3) 0.70507(11) 0.0280(8) Uani 1 1 d . . .
H45 H -0.4202 0.1042 0.6895 0.034 Uiso 1 1 calc R . .
C46 C -0.2353(3) 0.0509(3) 0.70380(13) 0.0317(8) Uani 1 1 d . . .
H46A H -0.2198 0.0249 0.6688 0.048 Uiso 1 1 calc R . .
H46B H -0.2720 -0.0301 0.7226 0.048 Uiso 1 1 calc R . .
H46C H -0.1505 0.0940 0.7192 0.048 Uiso 1 1 calc R . .
C47 C -0.3615(6) 0.1905(4) 0.75913(14) 0.0785(19) Uani 1 1 d . . .
H47A H -0.4263 0.2533 0.7593 0.118 Uiso 1 1 calc R . .
H47B H -0.2778 0.2349 0.7750 0.118 Uiso 1 1 calc R . .
H47C H -0.3980 0.1093 0.7779 0.118 Uiso 1 1 calc R . .
C48 C -0.1154(3) 0.6032(3) 0.60283(11) 0.0260(7) Uani 1 1 d . . .
H48 H -0.1823 0.6586 0.5907 0.031 Uiso 1 1 calc R . .
C49 C -0.0431(4) 0.5535(4) 0.55764(13) 0.0388(9) Uani 1 1 d . . .
H49A H -0.1083 0.4979 0.5354 0.058 Uiso 1 1 calc R . .
H49B H 0.0227 0.4992 0.5692 0.058 Uiso 1 1 calc R . .
H49C H 0.0028 0.6317 0.5393 0.058 Uiso 1 1 calc R . .
C50 C -0.0160(4) 0.6911(3) 0.63767(14) 0.0384(9) Uani 1 1 d . . .
H50A H -0.0639 0.7226 0.6664 0.058 Uiso 1 1 calc R . .
H50B H 0.0295 0.7695 0.6193 0.058 Uiso 1 1 calc R . .
H50C H 0.0503 0.6378 0.6496 0.058 Uiso 1 1 calc R . .
C51 C -0.4087(3) 0.5694(3) 0.62709(11) 0.0209(7) Uani 1 1 d . . .
C52 C -0.5285(3) 0.5214(3) 0.60194(12) 0.0298(8) Uani 1 1 d . . .
H52 H -0.5473 0.4289 0.5913 0.036 Uiso 1 1 calc R . .
C53 C -0.6207(4) 0.6059(4) 0.59213(14) 0.0365(9) Uani 1 1 d . . .
H53 H -0.7019 0.5711 0.5750 0.044 Uiso 1 1 calc R . .
C54 C -0.5945(4) 0.7410(4) 0.60730(14) 0.0366(9) Uani 1 1 d . . .
H54 H -0.6576 0.7992 0.6008 0.044 Uiso 1 1 calc R . .
C55 C -0.4757(3) 0.7905(3) 0.63206(12) 0.0290(8) Uani 1 1 d . . .
H55 H -0.4571 0.8833 0.6424 0.035 Uiso 1 1 calc R . .
C56 C -0.3839(3) 0.7062(3) 0.64190(11) 0.0225(7) Uani 1 1 d . . .
H56 H -0.3028 0.7417 0.6590 0.027 Uiso 1 1 calc R . .
N61 N -0.0070(3) 0.2406(2) 0.60400(9) 0.0204(6) Uani 1 1 d . . .
C62 C 0.1240(3) 0.2572(3) 0.61463(11) 0.0199(7) Uani 1 1 d . . .
C63 C 0.1597(3) 0.3255(3) 0.66084(11) 0.0229(7) Uani 1 1 d . . .
H63 H 0.2496 0.3411 0.6727 0.027 Uiso 1 1 calc R . .
N64 N 0.0621(3) 0.3666(2) 0.68674(9) 0.0227(6) Uani 1 1 d . . .
C65 C 0.0970(4) 0.4383(3) 0.73523(11) 0.0322(8) Uani 1 1 d . . .
H65 H 0.1722 0.5149 0.7296 0.039 Uiso 1 1 calc R . .
C66 C -0.0223(4) 0.4963(4) 0.75591(13) 0.0480(11) Uani 1 1 d . . .
H66A H -0.0502 0.5585 0.7316 0.072 Uiso 1 1 calc R . .
H66B H 0.0032 0.5456 0.7876 0.072 Uiso 1 1 calc R . .
H66C H -0.0966 0.4222 0.7619 0.072 Uiso 1 1 calc R . .
C67 C 0.1427(4) 0.3434(4) 0.77299(12) 0.0332(8) Uani 1 1 d . . .
H67A H 0.2210 0.3084 0.7598 0.050 Uiso 1 1 calc R . .
H67B H 0.0700 0.2676 0.7788 0.050 Uiso 1 1 calc R . .
H67C H 0.1667 0.3930 0.8047 0.050 Uiso 1 1 calc R . .
C68 C -0.0611(3) 0.1576(3) 0.55978(11) 0.0220(7) Uani 1 1 d . . .
H68 H -0.0064 0.1896 0.5297 0.026 Uiso 1 1 calc R . .
C69 C -0.2052(3) 0.1737(4) 0.55013(13) 0.0341(8) Uani 1 1 d . . .
H69A H -0.2096 0.2695 0.5446 0.051 Uiso 1 1 calc R . .
H69B H -0.2600 0.1424 0.5793 0.051 Uiso 1 1 calc R . .
H69C H -0.2391 0.1197 0.5203 0.051 Uiso 1 1 calc R . .
C70 C -0.0511(3) 0.0083(3) 0.56790(12) 0.0263(7) Uani 1 1 d . . .
H70A H 0.0425 -0.0003 0.5741 0.039 Uiso 1 1 calc R . .
H70B H -0.0839 -0.0454 0.5379 0.039 Uiso 1 1 calc R . .
H70C H -0.1056 -0.0249 0.5969 0.039 Uiso 1 1 calc R . .
C71 C 0.2297(3) 0.2179(3) 0.58123(11) 0.0214(7) Uani 1 1 d . . .
C72 C 0.3204(3) 0.1383(3) 0.59874(12) 0.0260(7) Uani 1 1 d . . .
H72 H 0.3101 0.1024 0.6316 0.031 Uiso 1 1 calc R . .
C73 C 0.4258(3) 0.1107(3) 0.56882(12) 0.0292(8) Uani 1 1 d . . .
H73 H 0.4863 0.0558 0.5812 0.035 Uiso 1 1 calc R . .
C74 C 0.4425(3) 0.1630(3) 0.52115(12) 0.0256(7) Uani 1 1 d . . .
H74 H 0.5146 0.1442 0.5008 0.031 Uiso 1 1 calc R . .
C75 C 0.3541(3) 0.2426(3) 0.50303(11) 0.0242(7) Uani 1 1 d . . .
H75 H 0.3654 0.2784 0.4702 0.029 Uiso 1 1 calc R . .
C76 C 0.2491(3) 0.2700(3) 0.53292(11) 0.0206(7) Uani 1 1 d . . .
H76 H 0.1892 0.3253 0.5203 0.025 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 0.0033 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
N4 Ni1 N24 129.41(10) . . ?
N4 Ni1 N21 121.98(10) . . ?
N24 Ni1 N21 82.53(9) . . ?
N4 Ni1 N1 82.67(10) . . ?
N24 Ni1 N1 126.74(10) . . ?
N21 Ni1 N1 118.55(9) . . ?
C2 N1 C8 120.9(2) . . ?
C2 N1 Ni1 113.38(18) . . ?
C8 N1 Ni1 125.43(17) . . ?
N1 C2 C3 113.8(2) . . ?
N1 C2 C11 127.9(2) . . ?
C3 C2 C11 118.4(2) . . ?
N4 C3 C2 117.2(2) . . ?
C3 N4 C5 123.5(3) . . ?
C3 N4 C5X 113.0(3) . . ?
C5 N4 C5X 13.3(4) . . ?
C3 N4 Ni1 112.63(18) . . ?
C5 N4 Ni1 123.8(3) . . ?
C5X N4 Ni1 132.9(3) . . ?
N4 C5 C7 113.4(4) . . ?
N4 C5 C6 110.7(4) . . ?
C7 C5 C6 111.3(4) . . ?
N4 C5X C7X 108.0(5) . . ?
N4 C5X C6X 107.2(5) . . ?
C7X C5X C6X 110.1(5) . . ?
N1 C8 C10 110.3(2) . . ?
N1 C8 C9 109.8(2) . . ?
C10 C8 C9 109.6(2) . . ?
C16 C11 C12 118.1(3) . . ?
C16 C11 C2 123.4(2) . . ?
C12 C11 C2 118.4(2) . . ?
C13 C12 C11 120.8(3) . . ?
C14 C13 C12 120.5(3) . . ?
C13 C14 C15 119.4(3) . . ?
C16 C15 C14 120.2(3) . . ?
C15 C16 C11 121.0(3) . . ?
C22 N21 C28 119.9(2) . . ?
C22 N21 Ni1 113.56(17) . . ?
C28 N21 Ni1 126.55(17) . . ?
N21 C22 C23 113.5(2) . . ?
N21 C22 C31 127.7(2) . . ?
C23 C22 C31 118.7(2) . . ?
N24 C23 C22 117.3(2) . . ?
C23 N24 C25 117.1(3) . . ?
C23 N24 C25X 116.7(5) . . ?
C25 N24 C25X 7.1(7) . . ?
C23 N24 Ni1 112.71(17) . . ?
C25 N24 Ni1 130.2(2) . . ?
C25X N24 Ni1 130.2(5) . . ?
N24 C25 C26 110.2(3) . . ?
N24 C25 C27 111.6(3) . . ?
C26 C25 C27 111.8(4) . . ?
N24 C25X C26X 107.4(9) . . ?
N24 C25X C27X 117.3(8) . . ?
C26X C25X C27X 110.5(6) . . ?
N21 C28 C29 110.2(2) . . ?
N21 C28 C30 110.9(2) . . ?
C29 C28 C30 109.5(2) . . ?
C32 C31 C36 117.9(2) . . ?
C32 C31 C22 120.8(2) . . ?
C36 C31 C22 121.0(2) . . ?
C33 C32 C31 121.0(3) . . ?
C34 C33 C32 120.2(3) . . ?
C33 C34 C35 119.5(3) . . ?
C36 C35 C34 120.3(3) . . ?
C35 C36 C31 121.1(3) . . ?
N44 Ni2 N64 129.93(11) . . ?
N44 Ni2 N41 82.88(11) . . ?
N64 Ni2 N41 120.03(11) . . ?
N44 Ni2 N61 126.13(10) . . ?
N64 Ni2 N61 82.96(11) . . ?
N41 Ni2 N61 119.87(10) . . ?
C42 N41 C48 121.7(3) . . ?
C42 N41 Ni2 113.6(2) . . ?
C48 N41 Ni2 124.6(2) . . ?
N41 C42 C43 113.8(3) . . ?
N41 C42 C51 127.1(3) . . ?
C43 C42 C51 119.1(3) . . ?
N44 C43 C42 116.4(3) . . ?
C43 N44 C45 116.7(3) . . ?
C43 N44 Ni2 113.2(2) . . ?
C45 N44 Ni2 130.1(2) . . ?
N44 C45 C46 110.5(3) . . ?
N44 C45 C47 110.2(3) . . ?
C46 C45 C47 110.5(3) . . ?
N41 C48 C50 110.3(3) . . ?
N41 C48 C49 109.6(3) . . ?
C50 C48 C49 110.3(3) . . ?
C52 C51 C56 117.8(3) . . ?
C52 C51 C42 119.3(3) . . ?
C56 C51 C42 122.9(3) . . ?
C53 C52 C51 121.3(3) . . ?
C54 C53 C52 120.0(3) . . ?
C55 C54 C53 119.4(3) . . ?
C56 C55 C54 120.6(3) . . ?
C55 C56 C51 120.9(3) . . ?
C62 N61 C68 120.1(2) . . ?
C62 N61 Ni2 112.71(19) . . ?
C68 N61 Ni2 127.2(2) . . ?
N61 C62 C63 114.1(3) . . ?
N61 C62 C71 125.8(3) . . ?
C63 C62 C71 120.0(3) . . ?
N64 C63 C62 116.8(3) . . ?
C63 N64 C65 117.8(3) . . ?
C63 N64 Ni2 112.7(2) . . ?
C65 N64 Ni2 129.3(2) . . ?
N64 C65 C67 110.6(3) . . ?
N64 C65 C66 110.5(3) . . ?
C67 C65 C66 110.0(3) . . ?
N61 C68 C69 110.4(2) . . ?
N61 C68 C70 110.1(2) . . ?
C69 C68 C70 110.5(3) . . ?
C72 C71 C76 117.8(3) . . ?
C72 C71 C62 121.0(3) . . ?
C76 C71 C62 120.9(3) . . ?
C73 C72 C71 121.0(3) . . ?
C74 C73 C72 120.1(3) . . ?
C73 C74 C75 120.0(3) . . ?
C74 C75 C76 119.8(3) . . ?
C75 C76 C71 121.3(3) . . ?
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 N4 1.924(2) . ?
Ni1 N24 1.934(2) . ?
Ni1 N21 1.938(2) . ?
Ni1 N1 1.940(2) . ?
N1 C2 1.338(3) . ?
N1 C8 1.470(3) . ?
C2 C3 1.409(4) . ?
C2 C11 1.495(4) . ?
C3 N4 1.322(4) . ?
N4 C5 1.489(4) . ?
N4 C5X 1.490(4) . ?
C5 C7 1.520(4) . ?
C5 C6 1.527(4) . ?
C5X C7X 1.525(4) . ?
C5X C6X 1.525(4) . ?
C8 C10 1.522(4) . ?
C8 C9 1.525(4) . ?
C11 C16 1.392(4) . ?
C11 C12 1.398(4) . ?
C12 C13 1.385(4) . ?
C13 C14 1.380(4) . ?
C14 C15 1.389(4) . ?
C15 C16 1.388(4) . ?
N21 C22 1.336(3) . ?
N21 C28 1.484(3) . ?
C22 C23 1.418(4) . ?
C22 C31 1.487(4) . ?
C23 N24 1.313(3) . ?
N24 C25 1.485(3) . ?
N24 C25X 1.489(4) . ?
C25 C26 1.517(4) . ?
C25 C27 1.523(4) . ?
C25X C26X 1.523(5) . ?
C25X C27X 1.525(5) . ?
C28 C29 1.525(4) . ?
C28 C30 1.527(4) . ?
C31 C32 1.395(4) . ?
C31 C36 1.399(4) . ?
C32 C33 1.389(4) . ?
C33 C34 1.383(4) . ?
C34 C35 1.388(4) . ?
C35 C36 1.381(4) . ?
Ni2 N44 1.914(3) . ?
Ni2 N64 1.917(3) . ?
Ni2 N41 1.932(2) . ?
Ni2 N61 1.936(2) . ?
N41 C42 1.333(4) . ?
N41 C48 1.469(4) . ?
C42 C43 1.420(4) . ?
C42 C51 1.486(4) . ?
C43 N44 1.322(4) . ?
N44 C45 1.475(4) . ?
C45 C46 1.517(4) . ?
C45 C47 1.524(4) . ?
C48 C50 1.522(5) . ?
C48 C49 1.524(4) . ?
C51 C52 1.393(4) . ?
C51 C56 1.397(4) . ?
C52 C53 1.386(5) . ?
C53 C54 1.384(5) . ?
C54 C55 1.383(5) . ?
C55 C56 1.382(4) . ?
N61 C62 1.338(4) . ?
N61 C68 1.477(4) . ?
C62 C63 1.411(4) . ?
C62 C71 1.488(4) . ?
C63 N64 1.319(4) . ?
N64 C65 1.477(4) . ?
C65 C67 1.519(5) . ?
C65 C66 1.521(5) . ?
C68 C69 1.516(4) . ?
C68 C70 1.531(4) . ?
C71 C72 1.396(4) . ?
C71 C76 1.398(4) . ?
C72 C73 1.391(4) . ?
C73 C74 1.381(4) . ?
C74 C75 1.384(4) . ?
C75 C76 1.387(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139129200
