#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:35:02 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715219.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_7715219
loop_
_publ_author_name
'Luff, Martin S.'
'Walther, Luis'
'Finze, Maik'
'Radius, Udo'
_publ_section_title
;
 NHC-ligated nickel(II) cyanoborate complexes and salts.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5391
_journal_page_last               5400
_journal_paper_doi               10.1039/d4dt00231h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2 (C43 H50 B2 N10 Ni), C2 H3 N'
_chemical_formula_sum            'C98 H103 B4 N21 Ni2'
_chemical_formula_weight         1735.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-24 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.6480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.8025(3)
_cell_length_b                   11.91890(10)
_cell_length_c                   23.7047(2)
_cell_measurement_reflns_used    33948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.8330
_cell_measurement_theta_min      2.6300
_cell_volume                     9513.30(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            50869
_diffrn_reflns_point_group_measured_fraction_full 0.783
_diffrn_reflns_point_group_measured_fraction_max 0.748
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         80.327
_diffrn_reflns_theta_min         2.625
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.92a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       plate
_exptl_crystal_F_000             3656
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.'
;
_refine_ls_abs_structure_Flack   0.47(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         15582
_refine_ls_number_restraints     791
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+2.1365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1439
_reflns_Friedel_coverage         0.469
_reflns_Friedel_fraction_full    0.547
_reflns_Friedel_fraction_max     0.502
_reflns_number_gt                13900
_reflns_number_total             15582
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00231h2.cif
_cod_data_source_block           Compound_trans_5c
_cod_depositor_comments
'Adding full bibliography for 7715213--7715230.cif.'
_cod_original_cell_volume        9513.29(15)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7715219
_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   0.628
_shelx_estimated_absorpt_t_max   0.807
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_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
Ni01 Ni 0.63145(2) 0.24280(5) 0.32530(3) 0.02752(18) Uani 1 1 d . . . . .
N1 N 0.54667(9) 0.2983(4) 0.31667(15) 0.0336(8) Uani 1 1 d . . . . .
B1 B 0.64941(15) 0.5903(5) 0.2553(2) 0.0375(12) Uani 1 1 d D . . . .
Ni02 Ni 0.36850(2) 0.80073(5) 0.17475(3) 0.02737(18) Uani 1 1 d . . . . .
N2 N 0.55500(10) 0.2308(3) 0.23669(16) 0.0322(8) Uani 1 1 d . . . . .
B2 B 0.62724(15) -0.1164(4) 0.3918(2) 0.0365(11) Uani 1 1 d D . . . .
H2B H 0.6297(15) -0.180(3) 0.3557(16) 0.059(14) Uiso 1 1 d D . . . .
N003 N 0.62731(10) 0.0956(3) 0.34677(17) 0.0319(8) Uani 1 1 d . . . . .
B3 B 0.35002(16) 0.4545(5) 0.2454(3) 0.0409(13) Uani 1 1 d D . . . .
H3B H 0.3280(15) 0.396(5) 0.215(2) 0.074(19) Uiso 1 1 d D . . . .
N004 N 0.36281(10) 0.6543(4) 0.19701(15) 0.0310(8) Uani 1 1 d . . . . .
B4 B 0.37126(14) 1.1577(6) 0.1090(2) 0.0425(13) Uani 1 1 d D . . . .
H4B H 0.3582(10) 1.218(3) 0.1336(13) 0.025(8) Uiso 1 1 d D . . . .
N005 N 0.28505(10) 0.8796(4) 0.15625(15) 0.0309(8) Uani 1 1 d . . . . .
N006 N 0.29047(9) 0.7499(4) 0.09739(14) 0.0309(8) Uani 1 1 d . . . . .
C007 C 0.37352(13) 1.0398(4) 0.1361(2) 0.0345(10) Uani 1 1 d . . . . .
N009 N 0.45320(9) 0.7453(4) 0.18398(14) 0.0308(7) Uani 1 1 d . . . . .
N00A N 0.44516(9) 0.8126(4) 0.26348(14) 0.0301(8) Uani 1 1 d . . . . .
N00C N 0.70972(9) 0.2960(4) 0.40356(14) 0.0309(7) Uani 1 1 d . . . . .
N00D N 0.71490(9) 0.1642(4) 0.34298(15) 0.0310(8) Uani 1 1 d . . . . .
C00F C 0.35866(13) 0.5707(4) 0.2159(2) 0.0346(10) Uani 1 1 d . . . . .
N00G N 0.37274(10) 0.9468(4) 0.15370(16) 0.0350(9) Uani 1 1 d . . . . .
N00I N 0.44602(15) 1.2190(5) 0.0994(2) 0.0525(12) Uani 1 1 d . . . . .
N00J N 0.63724(10) 0.3879(4) 0.30355(16) 0.0320(9) Uani 1 1 d . . . . .
C00K C 0.68779(11) 0.2345(4) 0.35812(17) 0.0299(8) Uani 1 1 d . . . . .
N00M N 0.68572(14) 0.5314(5) 0.1687(2) 0.0590(14) Uani 1 1 d . . . . .
N00Q N 0.41975(13) 0.3456(5) 0.2924(2) 0.0563(13) Uani 1 1 d . . . . .
N00Y N 0.55473(12) -0.1777(4) 0.4019(2) 0.0466(11) Uani 1 1 d . . . . .
C012 C 0.41478(15) 1.1919(4) 0.1028(2) 0.0406(11) Uani 1 1 d . . . . .
N017 N 0.58007(14) 0.6996(4) 0.2067(2) 0.0546(13) Uani 1 1 d . . . . .
C018 C 0.31127(10) 0.8113(4) 0.14180(16) 0.0291(9) Uani 1 1 d . . . . .
C01D C 0.67113(14) 0.5569(5) 0.2055(2) 0.0432(11) Uani 1 1 d . . . . .
C01G C 0.42553(11) 0.7873(4) 0.20831(18) 0.0297(8) Uani 1 1 d . . . . .
N01I N 0.68046(12) -0.0943(5) 0.4987(2) 0.0536(13) Uani 1 1 d . . . . .
N01P N 0.31982(14) 1.1392(5) 0.0021(2) 0.0620(16) Uani 1 1 d . . . . .
C01U C 0.60913(13) 0.6521(5) 0.2274(2) 0.0415(11) Uani 1 1 d . . . . .
C01Z C 0.65813(14) -0.1058(5) 0.4540(2) 0.0471(13) Uani 1 1 d . . . . .
N022 N 0.31337(15) 0.5123(5) 0.3291(2) 0.0595(14) Uani 1 1 d . . . . .
C26 C 0.57486(12) 0.2542(4) 0.29207(16) 0.0302(8) Uani 1 1 d . . . . .
C02B C 0.39114(14) 0.3916(5) 0.2726(2) 0.0405(11) Uani 1 1 d . . . . .
C02C C 0.64171(13) 0.4759(4) 0.2846(2) 0.0337(10) Uani 1 1 d . . . . .
C02R C 0.32889(13) 0.4855(5) 0.2943(2) 0.0448(12) Uani 1 1 d . . . . .
C02S C 0.34161(13) 1.1488(5) 0.0460(2) 0.0414(11) Uani 1 1 d . . . . .
C02U C 0.58514(12) -0.1516(5) 0.3971(2) 0.0401(11) Uani 1 1 d . . . . .
C02Y C 0.500000 0.1581(11) 0.000000 0.067(3) Uani 1 2 d S T P . .
H103 H 0.523617 0.130692 -0.011079 0.07(3) Uiso 0.5 1 calc R . P . .
H104 H 0.476091 0.130692 -0.028005 1.9(17) Uiso 0.5 1 calc R . P . .
H105 H 0.500292 0.130692 0.039084 0.09(4) Uiso 0.5 1 calc R . P . .
C036 C 0.500000 0.2694(8) 0.000000 0.054(2) Uani 1 2 d S T P . .
C037 C 0.500000 -0.2317(11) 0.500000 0.072(3) Uani 1 2 d S T P . .
H100 H 0.527036 -0.259135 0.503373 0.12(5) Uiso 0.5 1 calc R . P . .
H101 H 0.482419 -0.259135 0.463546 0.4(3) Uiso 0.5 1 calc R . P . .
H102 H 0.490545 -0.259135 0.533081 0.16(7) Uiso 0.5 1 calc R . P . .
C03A C 0.62659(12) 0.0103(5) 0.3633(2) 0.0355(11) Uani 1 1 d . . . . .
C03G C 0.500000 -0.1037(7) 0.500000 0.0484(18) Uani 1 2 d S T P . .
N03J N 0.500000 -0.0024(8) 0.500000 0.091(2) Uani 1 2 d S T P . .
N03K N 0.500000 0.3739(5) 0.000000 0.090(2) Uani 1 2 d S T P . .
C1 C 0.75275(12) 0.1806(5) 0.3793(2) 0.0370(10) Uani 1 1 d . . . . .
H1 H 0.776176 0.140601 0.378241 0.044 Uiso 1 1 calc R U . . .
C2 C 0.74969(12) 0.2634(5) 0.41591(18) 0.0363(11) Uani 1 1 d . . . . .
H2 H 0.770842 0.294702 0.445122 0.044 Uiso 1 1 calc R U . . .
C3 C 0.51530(12) 0.2591(5) 0.22683(19) 0.0377(11) Uani 1 1 d . . . . .
H3 H 0.495604 0.250104 0.191187 0.045 Uiso 1 1 calc R U . . .
C4 C 0.50964(11) 0.3006(5) 0.2753(2) 0.0396(10) Uani 1 1 d . . . . .
H4 H 0.485253 0.327128 0.281319 0.047 Uiso 1 1 calc R U . . .
C5 C 0.49001(12) 0.7427(5) 0.22293(19) 0.0362(9) Uani 1 1 d . . . . .
H5 H 0.514067 0.716631 0.215519 0.043 Uiso 1 1 calc R U . . .
C6 C 0.48518(11) 0.7848(5) 0.27436(19) 0.0352(10) Uani 1 1 d . . . . .
H6 H 0.504963 0.793326 0.309962 0.042 Uiso 1 1 calc R U . . .
C7 C 0.25061(11) 0.7785(4) 0.0830(2) 0.0353(11) Uani 1 1 d . . . . .
H7 H 0.230058 0.747569 0.052788 0.042 Uiso 1 1 calc R U . . .
C8 C 0.24717(12) 0.8595(4) 0.12107(19) 0.0343(10) Uani 1 1 d . . . . .
H8 H 0.223363 0.896074 0.123415 0.041 Uiso 1 1 calc R U . . .
C1_1 C 0.70758(12) 0.0828(4) 0.29737(19) 0.0315(9) Uani 1 1 d . . . . .
C2_1 C 0.69730(13) 0.1189(4) 0.2398(2) 0.0347(10) Uani 1 1 d . . . . .
C3_1 C 0.69215(14) 0.0393(5) 0.1957(2) 0.0391(11) Uani 1 1 d . . . . .
H3_1 H 0.685140 0.063788 0.156318 0.047 Uiso 1 1 calc R U . . .
C4_1 C 0.69694(14) -0.0755(4) 0.2074(2) 0.0376(10) Uani 1 1 d . . . . .
C5_1 C 0.70827(14) -0.1081(4) 0.2676(2) 0.0381(10) Uani 1 1 d . . . . .
H5_1 H 0.712274 -0.185346 0.277109 0.046 Uiso 1 1 calc R U . . .
C6_1 C 0.71346(13) -0.0314(4) 0.3114(2) 0.0321(9) Uani 1 1 d . . . . .
C7_1 C 0.69285(14) 0.2418(5) 0.2231(2) 0.0389(10) Uani 1 1 d . . . . .
H7A_1 H 0.666831 0.268799 0.226011 0.058 Uiso 1 1 calc R U . . .
H7B_1 H 0.695027 0.250868 0.182885 0.058 Uiso 1 1 calc R U . . .
H7C_1 H 0.713813 0.285273 0.249412 0.058 Uiso 1 1 calc R U . . .
C8_1 C 0.69054(17) -0.1613(5) 0.1594(2) 0.0494(13) Uani 1 1 d . . . . .
H8A_1 H 0.695527 -0.126948 0.124387 0.074 Uiso 1 1 calc R U . . .
H8B_1 H 0.663097 -0.188500 0.150792 0.074 Uiso 1 1 calc R U . . .
H8C_1 H 0.708817 -0.224284 0.171820 0.074 Uiso 1 1 calc R U . . .
C9_1 C 0.72763(14) -0.0693(4) 0.3742(2) 0.0374(10) Uani 1 1 d . . . . .
H9A_1 H 0.714421 -0.024924 0.398553 0.056 Uiso 1 1 calc R U . . .
H9B_1 H 0.756434 -0.058831 0.387586 0.056 Uiso 1 1 calc R U . . .
H9C_1 H 0.721221 -0.148876 0.376989 0.056 Uiso 1 1 calc R U . . .
C1_2 C 0.69397(12) 0.3805(4) 0.43480(19) 0.0307(8) Uani 1 1 d . U . . .
C2_2 C 0.70315(12) 0.4916(5) 0.42828(19) 0.0340(9) Uani 1 1 d . U . . .
C3_2 C 0.68723(12) 0.5719(4) 0.45892(19) 0.0362(9) Uani 1 1 d . U . . .
H3_2 H 0.692442 0.648885 0.453596 0.043 Uiso 1 1 calc R U . . .
C4_2 C 0.66465(13) 0.5447(5) 0.4959(2) 0.0377(10) Uani 1 1 d . U . . .
C7_2 C 0.73051(13) 0.5248(5) 0.3901(2) 0.0395(11) Uani 1 1 d . U . . .
H7A_2 H 0.725548 0.475879 0.355771 0.059 Uiso 1 1 calc R U . . .
H7B_2 H 0.758225 0.517045 0.412343 0.059 Uiso 1 1 calc R U . . .
H7C_2 H 0.725346 0.602937 0.377520 0.059 Uiso 1 1 calc R U . . .
C6_2 C 0.67231(13) 0.3458(4) 0.4733(2) 0.0361(9) Uani 1 1 d . U . . .
C5_2 C 0.65756(13) 0.4292(5) 0.5037(2) 0.0374(9) Uani 1 1 d . U . . .
H5_2 H 0.642459 0.407926 0.530256 0.045 Uiso 1 1 calc R U . . .
C8_2 C 0.64657(14) 0.6293(5) 0.5283(2) 0.0452(12) Uani 1 1 d . U . . .
H8A_2 H 0.619571 0.646963 0.505618 0.068 Uiso 1 1 calc R U . . .
H8B_2 H 0.662685 0.697756 0.534072 0.068 Uiso 1 1 calc R U . . .
H8C_2 H 0.645639 0.598483 0.566212 0.068 Uiso 1 1 calc R U . . .
C9_2 C 0.66394(14) 0.2254(5) 0.4837(2) 0.0408(11) Uani 1 1 d . U . . .
H9A_2 H 0.642314 0.198152 0.451590 0.061 Uiso 1 1 calc R U . . .
H9B_2 H 0.656171 0.218677 0.520483 0.061 Uiso 1 1 calc R U . . .
H9C_2 H 0.687845 0.180508 0.485710 0.061 Uiso 1 1 calc R U . . .
C1_3 C 0.55097(13) 0.3298(5) 0.3772(2) 0.0379(10) Uani 1 1 d . U . . .
C2_3 C 0.54546(13) 0.2441(6) 0.4158(2) 0.0411(10) Uani 1 1 d . U . . .
C3_3 C 0.54750(14) 0.2784(7) 0.4725(2) 0.0515(12) Uani 1 1 d . U . . .
H3_3 H 0.544978 0.222525 0.499907 0.062 Uiso 1 1 calc R U . . .
C4_3 C 0.55271(14) 0.3837(7) 0.4910(2) 0.0567(13) Uani 1 1 d . U . . .
C5_3 C 0.55702(14) 0.4669(6) 0.4506(3) 0.0584(13) Uani 1 1 d . U . . .
H5_3 H 0.560418 0.542532 0.463523 0.070 Uiso 1 1 calc R U . . .
C6_3 C 0.55654(15) 0.4438(5) 0.3925(3) 0.0481(11) Uani 1 1 d . U . . .
C7_3 C 0.53713(16) 0.1266(5) 0.3963(2) 0.0478(12) Uani 1 1 d . U . . .
H7A_3 H 0.509064 0.109780 0.392806 0.072 Uiso 1 1 calc R U . . .
H7B_3 H 0.553742 0.075941 0.424909 0.072 Uiso 1 1 calc R U . . .
H7C_3 H 0.543071 0.116420 0.358387 0.072 Uiso 1 1 calc R U . . .
C8_3 C 0.55372(17) 0.4218(9) 0.5524(2) 0.078(2) Uani 1 1 d . U . . .
H8A_3 H 0.543411 0.498473 0.551296 0.118 Uiso 1 1 calc R U . . .
H8B_3 H 0.581137 0.419860 0.576426 0.118 Uiso 1 1 calc R U . . .
H8C_3 H 0.537256 0.371537 0.569204 0.118 Uiso 1 1 calc R U . . .
C9_3 C 0.56149(18) 0.5315(5) 0.3518(3) 0.0653(15) Uani 1 1 d . U . . .
H9A_3 H 0.557220 0.499646 0.312613 0.098 Uiso 1 1 calc R U . . .
H9B_3 H 0.588423 0.562304 0.364206 0.098 Uiso 1 1 calc R U . . .
H9C_3 H 0.542130 0.591451 0.351367 0.098 Uiso 1 1 calc R U . . .
C1_4 C 0.30561(12) 0.6650(5) 0.06479(18) 0.0322(9) Uani 1 1 d . U . . .
C2_4 C 0.29646(12) 0.5516(5) 0.07223(19) 0.0341(9) Uani 1 1 d . U . . .
C3_4 C 0.31193(13) 0.4706(5) 0.0415(2) 0.0390(10) Uani 1 1 d . U . . .
H3_4 H 0.306589 0.393369 0.045848 0.047 Uiso 1 1 calc R U . . .
C4_4 C 0.33586(13) 0.5041(5) 0.0033(2) 0.0388(10) Uani 1 1 d . U . . .
C5_4 C 0.34244(13) 0.6138(5) -0.0041(2) 0.0380(9) Uani 1 1 d . U . . .
H5_4 H 0.357421 0.634520 -0.030820 0.046 Uiso 1 1 calc R U . . .
C6_4 C 0.32817(13) 0.6983(4) 0.02602(19) 0.0319(9) Uani 1 1 d . U . . .
C7_4 C 0.26987(13) 0.5154(5) 0.1096(2) 0.0401(11) Uani 1 1 d . U . . .
H7A_4 H 0.242538 0.538639 0.091392 0.060 Uiso 1 1 calc R U . . .
H7B_4 H 0.278739 0.550407 0.148175 0.060 Uiso 1 1 calc R U . . .
H7C_4 H 0.270938 0.433623 0.113863 0.060 Uiso 1 1 calc R U . . .
C8_4 C 0.35338(15) 0.4126(5) -0.0277(2) 0.0502(13) Uani 1 1 d . U . . .
H8A_4 H 0.375085 0.374975 0.000340 0.075 Uiso 1 1 calc R U . . .
H8B_4 H 0.363608 0.446336 -0.058735 0.075 Uiso 1 1 calc R U . . .
H8C_4 H 0.332713 0.357780 -0.044724 0.075 Uiso 1 1 calc R U . . .
C9_4 C 0.33562(16) 0.8202(5) 0.0161(2) 0.0427(12) Uani 1 1 d . U . . .
H9A_4 H 0.361987 0.841399 0.039787 0.064 Uiso 1 1 calc R U . . .
H9B_4 H 0.315398 0.866129 0.027357 0.064 Uiso 1 1 calc R U . . .
H9C_4 H 0.334316 0.832434 -0.025190 0.064 Uiso 1 1 calc R U . . .
C1_5 C 0.29281(12) 0.9618(4) 0.2036(2) 0.0328(9) Uani 1 1 d . U . . .
C2_5 C 0.30296(12) 0.9229(4) 0.26176(19) 0.0325(9) Uani 1 1 d . U . . .
C3_5 C 0.30805(13) 1.0059(5) 0.3049(2) 0.0350(9) Uani 1 1 d . U . . .
H3_5 H 0.315068 0.983961 0.344707 0.042 Uiso 1 1 calc R U . . .
C4_5 C 0.30322(15) 1.1181(5) 0.2915(2) 0.0410(10) Uani 1 1 d . U . . .
C5_5 C 0.29287(12) 1.1521(5) 0.2353(2) 0.0394(10) Uani 1 1 d . U . . .
H5_5 H 0.289894 1.230010 0.226811 0.047 Uiso 1 1 calc R U . . .
C6_5 C 0.28633(13) 1.0735(5) 0.1885(2) 0.0388(10) Uani 1 1 d . U . . .
C7_5 C 0.30828(14) 0.8020(5) 0.27723(19) 0.0365(9) Uani 1 1 d . U . . .
H7A_5 H 0.335015 0.778225 0.276014 0.055 Uiso 1 1 calc R U . . .
H7B_5 H 0.288519 0.757704 0.249297 0.055 Uiso 1 1 calc R U . . .
H7C_5 H 0.304827 0.790478 0.316586 0.055 Uiso 1 1 calc R U . . .
C8_5 C 0.31020(17) 1.2050(5) 0.3400(2) 0.0499(13) Uani 1 1 d . U . . .
H8A_5 H 0.291756 1.267802 0.328051 0.075 Uiso 1 1 calc R U . . .
H8B_5 H 0.337575 1.232563 0.347879 0.075 Uiso 1 1 calc R U . . .
H8C_5 H 0.305763 1.170692 0.375415 0.075 Uiso 1 1 calc R U . . .
C9_5 C 0.27284(15) 1.1139(5) 0.1263(2) 0.0445(12) Uani 1 1 d . U . . .
H9A_5 H 0.282985 1.189784 0.123439 0.067 Uiso 1 1 calc R U . . .
H9B_5 H 0.243753 1.114731 0.114176 0.067 Uiso 1 1 calc R U . . .
H9C_5 H 0.283017 1.063240 0.100881 0.067 Uiso 1 1 calc R U . . .
C1_6 C 0.42909(13) 0.8680(5) 0.3073(2) 0.0359(9) Uani 1 1 d . U . . .
C3_6 C 0.41763(15) 0.8045(6) 0.3481(2) 0.0421(10) Uani 1 1 d . U . . .
C4_6 C 0.40462(14) 0.9749(7) 0.3946(2) 0.0507(13) Uani 1 1 d . U . . .
C5_6 C 0.41639(13) 1.0374(6) 0.3532(2) 0.0454(11) Uani 1 1 d . U . . .
H5_6 H 0.415782 1.117038 0.354856 0.055 Uiso 1 1 calc R U . . .
C6_6 C 0.42935(14) 0.9838(5) 0.3086(2) 0.0395(10) Uani 1 1 d . U . . .
C7_6 C 0.41928(19) 0.6810(6) 0.3492(3) 0.0517(13) Uani 1 1 d . U . . .
H7A_6 H 0.440093 0.656194 0.382971 0.078 Uiso 1 1 calc R U . . .
H7B_6 H 0.425236 0.653582 0.313341 0.078 Uiso 1 1 calc R U . . .
H7C_6 H 0.393597 0.651025 0.351956 0.078 Uiso 1 1 calc R U . . .
C8_6 C 0.39170(14) 1.0321(8) 0.4437(2) 0.068(2) Uani 1 1 d . U . . .
H8A_6 H 0.404981 0.996655 0.480870 0.102 Uiso 1 1 calc R U . . .
H8B_6 H 0.362868 1.024886 0.437344 0.102 Uiso 1 1 calc R U . . .
H8C_6 H 0.398895 1.111688 0.444882 0.102 Uiso 1 1 calc R U . . .
C9_6 C 0.44529(15) 1.0537(5) 0.2664(2) 0.0423(11) Uani 1 1 d . U . . .
H9A_6 H 0.447045 1.007495 0.232937 0.063 Uiso 1 1 calc R U . . .
H9B_6 H 0.471750 1.081935 0.285989 0.063 Uiso 1 1 calc R U . . .
H9C_6 H 0.427419 1.117176 0.252839 0.063 Uiso 1 1 calc R U . . .
C2_6 C 0.40435(15) 0.8600(6) 0.3918(2) 0.0492(13) Uani 1 1 d . . . . .
H2_6 H 0.395109 0.817658 0.419704 0.059 Uiso 1 1 calc R U . . .
C1_7 C 0.44853(12) 0.7150(4) 0.1236(2) 0.0351(9) Uani 1 1 d . U . . .
C2_7 C 0.45365(13) 0.7961(5) 0.0850(2) 0.0396(9) Uani 1 1 d . U . . .
C3_7 C 0.45296(13) 0.7660(6) 0.0273(2) 0.0478(11) Uani 1 1 d . U . . .
H3_7 H 0.456482 0.821337 0.000169 0.057 Uiso 1 1 calc R U . . .
C4_7 C 0.44688(14) 0.6512(6) 0.0101(2) 0.0543(12) Uani 1 1 d . U . . .
C5_7 C 0.44264(14) 0.5727(6) 0.0496(3) 0.0539(12) Uani 1 1 d . U . . .
H5_7 H 0.439022 0.496253 0.038188 0.065 Uiso 1 1 calc R U . . .
C6_7 C 0.44354(15) 0.6030(5) 0.1069(3) 0.0462(11) Uani 1 1 d . U . . .
C7_7 C 0.46290(16) 0.9179(5) 0.1025(2) 0.0466(12) Uani 1 1 d . U . . .
H7A_7 H 0.489198 0.922631 0.129828 0.070 Uiso 1 1 calc R U . . .
H7B_7 H 0.442843 0.946771 0.121273 0.070 Uiso 1 1 calc R U . . .
H7C_7 H 0.462610 0.962628 0.067736 0.070 Uiso 1 1 calc R U . . .
C8_7 C 0.44548(17) 0.6250(8) -0.0533(3) 0.076(2) Uani 1 1 d . U . . .
H8A_7 H 0.446544 0.695200 -0.074366 0.113 Uiso 1 1 calc R U . . .
H8B_7 H 0.420774 0.585253 -0.071218 0.113 Uiso 1 1 calc R U . . .
H8C_7 H 0.468220 0.577863 -0.054962 0.113 Uiso 1 1 calc R U . . .
C9_7 C 0.44041(17) 0.5104(5) 0.1507(3) 0.0636(15) Uani 1 1 d . U . . .
H9A_7 H 0.415066 0.517485 0.161253 0.095 Uiso 1 1 calc R U . . .
H9B_7 H 0.462344 0.517966 0.185706 0.095 Uiso 1 1 calc R U . . .
H9C_7 H 0.441828 0.436799 0.132890 0.095 Uiso 1 1 calc R U . . .
C1_8 C 0.57083(13) 0.1758(4) 0.19364(19) 0.0322(9) Uani 1 1 d . U . . .
C2_8 C 0.58276(14) 0.2427(5) 0.1512(2) 0.0393(10) Uani 1 1 d . U . . .
C3_8 C 0.59499(14) 0.1840(6) 0.1079(2) 0.0463(12) Uani 1 1 d . U . . .
H3_8 H 0.602926 0.225836 0.078670 0.056 Uiso 1 1 calc R U . . .
C4_8 C 0.59619(14) 0.0668(6) 0.1051(2) 0.0455(11) Uani 1 1 d . U . . .
C5_8 C 0.58353(13) 0.0063(5) 0.1478(2) 0.0419(10) Uani 1 1 d . U . . .
H5_8 H 0.583754 -0.073307 0.146339 0.050 Uiso 1 1 calc R U . . .
C6_8 C 0.57067(12) 0.0582(5) 0.1922(2) 0.0336(8) Uani 1 1 d . U . . .
C7_8 C 0.57924(19) 0.3703(5) 0.1521(2) 0.0536(15) Uani 1 1 d . U . . .
H7A_8 H 0.551350 0.391946 0.137097 0.080 Uiso 1 1 calc R U . . .
H7B_8 H 0.595065 0.403278 0.127455 0.080 Uiso 1 1 calc R U . . .
H7C_8 H 0.589039 0.397569 0.192122 0.080 Uiso 1 1 calc R U . . .
C8_8 C 0.60942(16) 0.0058(6) 0.0573(2) 0.0577(14) Uani 1 1 d . U . . .
H8A_8 H 0.609015 -0.075291 0.063901 0.087 Uiso 1 1 calc R U . . .
H8B_8 H 0.636436 0.029253 0.057421 0.087 Uiso 1 1 calc R U . . .
H8C_8 H 0.591362 0.023990 0.019438 0.087 Uiso 1 1 calc R U . . .
C9_8 C 0.55448(14) -0.0110(5) 0.2341(2) 0.0434(11) Uani 1 1 d . U . . .
H9A_8 H 0.560949 -0.090222 0.230214 0.065 Uiso 1 1 calc R U . . .
H9B_8 H 0.525584 -0.001982 0.225195 0.065 Uiso 1 1 calc R U . . .
H9C_8 H 0.566374 0.014082 0.274037 0.065 Uiso 1 1 calc R U . . .
H40 H 0.6685(10) 0.641(3) 0.2916(13) 0.028(10) Uiso 1 1 d D . . . .
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'
B B 0.0090 0.0039 '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
N00J Ni01 N003 178.03(16) . . ?
N00J Ni01 C00K 89.35(18) . . ?
N003 Ni01 C00K 88.99(18) . . ?
N00J Ni01 C26 89.56(18) . . ?
N003 Ni01 C26 92.10(19) . . ?
C00K Ni01 C26 178.9(2) . . ?
C26 N1 C4 109.8(4) . . ?
C26 N1 C1_3 127.9(3) . . ?
C4 N1 C1_3 122.0(3) . . ?
C01U B1 C02C 110.8(4) . . ?
C01U B1 C01D 110.0(4) . . ?
C02C B1 C01D 105.8(4) . . ?
C01U B1 H40 111(2) . . ?
C02C B1 H40 105(2) . . ?
C01D B1 H40 114(2) . . ?
N00G Ni02 N004 178.10(17) . . ?
N00G Ni02 C01G 92.60(18) . . ?
N004 Ni02 C01G 88.73(18) . . ?
N00G Ni02 C018 88.50(18) . . ?
N004 Ni02 C018 90.17(18) . . ?
C01G Ni02 C018 178.9(2) . . ?
C26 N2 C3 111.0(4) . . ?
C26 N2 C1_8 126.3(4) . . ?
C3 N2 C1_8 122.5(4) . . ?
C02U B2 C01Z 112.1(4) . . ?
C02U B2 C03A 111.3(4) . . ?
C01Z B2 C03A 104.0(4) . . ?
C02U B2 H2B 97(3) . . ?
C01Z B2 H2B 125(2) . . ?
C03A B2 H2B 107(2) . . ?
C03A N003 Ni01 174.8(4) . . ?
C02R B3 C02B 110.7(4) . . ?
C02R B3 C00F 107.0(4) . . ?
C02B B3 C00F 109.3(4) . . ?
C02R B3 H3B 104(3) . . ?
C02B B3 H3B 111(3) . . ?
C00F B3 H3B 115(3) . . ?
C00F N004 Ni02 172.3(4) . . ?
C007 B4 C02S 106.5(5) . . ?
C007 B4 C012 108.6(4) . . ?
C02S B4 C012 109.5(4) . . ?
C007 B4 H4B 111.2(19) . . ?
C02S B4 H4B 106.6(19) . . ?
C012 B4 H4B 114(2) . . ?
C018 N005 C8 110.4(4) . . ?
C018 N005 C1_5 127.0(3) . . ?
C8 N005 C1_5 122.6(4) . . ?
C018 N006 C7 111.6(4) . . ?
C018 N006 C1_4 127.2(3) . . ?
C7 N006 C1_4 121.1(4) . . ?
N00G C007 B4 174.9(5) . . ?
C01G N009 C5 111.6(4) . . ?
C01G N009 C1_7 127.4(3) . . ?
C5 N009 C1_7 120.7(3) . . ?
C01G N00A C6 111.4(4) . . ?
C01G N00A C1_6 127.0(3) . . ?
C6 N00A C1_6 121.5(4) . . ?
C00K N00C C2 110.1(4) . . ?
C00K N00C C1_2 124.9(3) . . ?
C2 N00C C1_2 125.0(4) . . ?
C00K N00D C1 110.9(4) . . ?
C00K N00D C1_1 127.5(3) . . ?
C1 N00D C1_1 121.5(4) . . ?
N004 C00F B3 175.4(5) . . ?
C007 N00G Ni02 175.0(4) . . ?
C02C N00J Ni01 173.1(4) . . ?
N00C C00K N00D 104.5(3) . . ?
N00C C00K Ni01 127.0(3) . . ?
N00D C00K Ni01 128.5(3) . . ?
N00I C012 B4 178.1(6) . . ?
N005 C018 N006 105.5(3) . . ?
N005 C018 Ni02 129.3(3) . . ?
N006 C018 Ni02 125.1(3) . . ?
N00M C01D B1 177.9(6) . . ?
N009 C01G N00A 105.0(3) . . ?
N009 C01G Ni02 128.6(3) . . ?
N00A C01G Ni02 126.3(3) . . ?
N017 C01U B1 178.4(6) . . ?
N01I C01Z B2 177.7(6) . . ?
N2 C26 N1 104.4(3) . . ?
N2 C26 Ni01 126.9(3) . . ?
N1 C26 Ni01 128.4(3) . . ?
N00Q C02B B3 178.5(6) . . ?
N00J C02C B1 175.4(4) . . ?
N022 C02R B3 177.3(6) . . ?
N01P C02S B4 177.3(6) . . ?
N00Y C02U B2 178.7(5) . . ?
C036 C02Y H103 109.5 . . ?
C036 C02Y H104 109.5 . . ?
H103 C02Y H104 109.5 . . ?
C036 C02Y H105 109.5 . . ?
H103 C02Y H105 109.5 . . ?
H104 C02Y H105 109.5 . . ?
C036 C02Y H103 109.472(8) . 2_655 ?
H103 C02Y H103 141.1 . 2_655 ?
H104 C02Y H103 56.2 . 2_655 ?
H105 C02Y H103 56.3 . 2_655 ?
C036 C02Y H104 109.470(1) . 2_655 ?
H103 C02Y H104 56.2 . 2_655 ?
H104 C02Y H104 141.1 . 2_655 ?
H105 C02Y H104 56.3 . 2_655 ?
H103 C02Y H104 109.5 2_655 2_655 ?
C036 C02Y H105 109.469(5) . 2_655 ?
H103 C02Y H105 56.3 . 2_655 ?
H104 C02Y H105 56.2 . 2_655 ?
H105 C02Y H105 141.1 . 2_655 ?
H103 C02Y H105 109.5 2_655 2_655 ?
H104 C02Y H105 109.5 2_655 2_655 ?
N03K C036 C02Y 180.0 . . ?
C03G C037 H100 109.5 . . ?
C03G C037 H101 109.5 . . ?
H100 C037 H101 109.5 . . ?
C03G C037 H102 109.5 . . ?
H100 C037 H102 109.5 . . ?
H101 C037 H102 109.5 . . ?
C03G C037 H100 109.470(14) . 2_656 ?
H100 C037 H100 141.1 . 2_656 ?
H101 C037 H100 56.3 . 2_656 ?
H102 C037 H100 56.2 . 2_656 ?
C03G C037 H101 109.471(16) . 2_656 ?
H100 C037 H101 56.3 . 2_656 ?
H101 C037 H101 141.1 . 2_656 ?
H102 C037 H101 56.2 . 2_656 ?
H100 C037 H101 109.5 2_656 2_656 ?
C03G C037 H102 109.470(17) . 2_656 ?
H100 C037 H102 56.2 . 2_656 ?
H101 C037 H102 56.3 . 2_656 ?
H102 C037 H102 141.1 . 2_656 ?
H100 C037 H102 109.5 2_656 2_656 ?
H101 C037 H102 109.5 2_656 2_656 ?
N003 C03A B2 176.8(5) . . ?
N03J C03G C037 180.0 . . ?
C2 C1 N00D 106.6(4) . . ?
C2 C1 H1 126.7 . . ?
N00D C1 H1 126.7 . . ?
C1 C2 N00C 107.9(4) . . ?
C1 C2 H2 126.1 . . ?
N00C C2 H2 126.1 . . ?
C4 C3 N2 108.0(4) . . ?
C4 C3 H3 126.0 . . ?
N2 C3 H3 126.0 . . ?
C3 C4 N1 106.8(4) . . ?
C3 C4 H4 126.6 . . ?
N1 C4 H4 126.6 . . ?
C6 C5 N009 106.6(4) . . ?
C6 C5 H5 126.7 . . ?
N009 C5 H5 126.7 . . ?
C5 C6 N00A 105.4(3) . . ?
C5 C6 H6 127.3 . . ?
N00A C6 H6 127.3 . . ?
C8 C7 N006 105.4(4) . . ?
C8 C7 H7 127.3 . . ?
N006 C7 H7 127.3 . . ?
C7 C8 N005 107.0(4) . . ?
C7 C8 H8 126.5 . . ?
N005 C8 H8 126.5 . . ?
C2_1 C1_1 C6_1 121.3(4) . . ?
C2_1 C1_1 N00D 119.1(4) . . ?
C6_1 C1_1 N00D 119.5(4) . . ?
C1_1 C2_1 C3_1 118.7(5) . . ?
C1_1 C2_1 C7_1 122.8(4) . . ?
C3_1 C2_1 C7_1 118.5(4) . . ?
C2_1 C3_1 C4_1 122.2(5) . . ?
C2_1 C3_1 H3_1 118.9 . . ?
C4_1 C3_1 H3_1 118.9 . . ?
C3_1 C4_1 C5_1 116.8(5) . . ?
C3_1 C4_1 C8_1 121.9(5) . . ?
C5_1 C4_1 C8_1 121.3(5) . . ?
C6_1 C5_1 C4_1 121.8(4) . . ?
C6_1 C5_1 H5_1 119.1 . . ?
C4_1 C5_1 H5_1 119.1 . . ?
C5_1 C6_1 C1_1 119.1(4) . . ?
C5_1 C6_1 C9_1 119.8(4) . . ?
C1_1 C6_1 C9_1 121.0(4) . . ?
C2_1 C7_1 H7A_1 109.5 . . ?
C2_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
C2_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C4_1 C8_1 H8A_1 109.5 . . ?
C4_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
C4_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C6_1 C9_1 H9A_1 109.5 . . ?
C6_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C6_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C2_2 C1_2 C6_2 122.7(4) . . ?
C2_2 C1_2 N00C 119.0(4) . . ?
C6_2 C1_2 N00C 118.1(5) . . ?
C1_2 C2_2 C3_2 117.7(4) . . ?
C1_2 C2_2 C7_2 120.9(4) . . ?
C3_2 C2_2 C7_2 121.4(5) . . ?
C4_2 C3_2 C2_2 122.9(5) . . ?
C4_2 C3_2 H3_2 118.6 . . ?
C2_2 C3_2 H3_2 118.6 . . ?
C3_2 C4_2 C5_2 117.7(5) . . ?
C3_2 C4_2 C8_2 123.8(5) . . ?
C5_2 C4_2 C8_2 118.5(5) . . ?
C2_2 C7_2 H7A_2 109.5 . . ?
C2_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
C2_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C1_2 C6_2 C5_2 117.3(5) . . ?
C1_2 C6_2 C9_2 123.7(5) . . ?
C5_2 C6_2 C9_2 118.9(5) . . ?
C6_2 C5_2 C4_2 121.5(5) . . ?
C6_2 C5_2 H5_2 119.2 . . ?
C4_2 C5_2 H5_2 119.2 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C6_2 C9_2 H9A_2 109.5 . . ?
C6_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C6_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C6_3 C1_3 C2_3 124.3(5) . . ?
C6_3 C1_3 N1 118.5(5) . . ?
C2_3 C1_3 N1 116.9(5) . . ?
C3_3 C2_3 C1_3 115.4(6) . . ?
C3_3 C2_3 C7_3 122.5(6) . . ?
C1_3 C2_3 C7_3 122.0(4) . . ?
C4_3 C3_3 C2_3 124.6(7) . . ?
C4_3 C3_3 H3_3 117.7 . . ?
C2_3 C3_3 H3_3 117.7 . . ?
C3_3 C4_3 C5_3 118.0(5) . . ?
C3_3 C4_3 C8_3 124.6(7) . . ?
C5_3 C4_3 C8_3 117.4(7) . . ?
C6_3 C5_3 C4_3 123.5(6) . . ?
C6_3 C5_3 H5_3 118.3 . . ?
C4_3 C5_3 H5_3 118.3 . . ?
C5_3 C6_3 C1_3 114.2(6) . . ?
C5_3 C6_3 C9_3 122.3(6) . . ?
C1_3 C6_3 C9_3 123.5(5) . . ?
C2_3 C7_3 H7A_3 109.5 . . ?
C2_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
C2_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C4_3 C8_3 H8A_3 109.5 . . ?
C4_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C4_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C6_3 C9_3 H9A_3 109.5 . . ?
C6_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
C6_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C6_4 C1_4 C2_4 122.2(5) . . ?
C6_4 C1_4 N006 119.3(5) . . ?
C2_4 C1_4 N006 118.6(4) . . ?
C3_4 C2_4 C1_4 117.9(4) . . ?
C3_4 C2_4 C7_4 119.2(5) . . ?
C1_4 C2_4 C7_4 122.9(4) . . ?
C2_4 C3_4 C4_4 120.0(5) . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C5_4 C4_4 C3_4 119.8(5) . . ?
C5_4 C4_4 C8_4 122.0(5) . . ?
C3_4 C4_4 C8_4 118.2(5) . . ?
C4_4 C5_4 C6_4 122.8(5) . . ?
C4_4 C5_4 H5_4 118.6 . . ?
C6_4 C5_4 H5_4 118.6 . . ?
C5_4 C6_4 C1_4 117.3(5) . . ?
C5_4 C6_4 C9_4 121.3(4) . . ?
C1_4 C6_4 C9_4 121.3(4) . . ?
C2_4 C7_4 H7A_4 109.5 . . ?
C2_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C2_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C6_4 C9_4 H9A_4 109.5 . . ?
C6_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C6_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C6_5 C1_5 C2_5 123.6(4) . . ?
C6_5 C1_5 N005 117.4(4) . . ?
C2_5 C1_5 N005 118.8(4) . . ?
C3_5 C2_5 C1_5 115.8(5) . . ?
C3_5 C2_5 C7_5 121.3(4) . . ?
C1_5 C2_5 C7_5 122.9(4) . . ?
C4_5 C3_5 C2_5 122.2(5) . . ?
C4_5 C3_5 H3_5 118.9 . . ?
C2_5 C3_5 H3_5 118.9 . . ?
C5_5 C4_5 C3_5 120.4(5) . . ?
C5_5 C4_5 C8_5 119.5(5) . . ?
C3_5 C4_5 C8_5 120.1(5) . . ?
C4_5 C5_5 C6_5 121.4(5) . . ?
C4_5 C5_5 H5_5 119.3 . . ?
C6_5 C5_5 H5_5 119.3 . . ?
C1_5 C6_5 C5_5 116.6(5) . . ?
C1_5 C6_5 C9_5 123.4(5) . . ?
C5_5 C6_5 C9_5 120.0(5) . . ?
C2_5 C7_5 H7A_5 109.5 . . ?
C2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_5 C8_5 H8A_5 109.5 . . ?
C4_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C4_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C6_5 C9_5 H9A_5 109.5 . . ?
C6_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C6_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C3_6 C1_6 C6_6 122.8(5) . . ?
C3_6 C1_6 N00A 119.1(5) . . ?
C6_6 C1_6 N00A 117.8(5) . . ?
C1_6 C3_6 C2_6 118.1(6) . . ?
C1_6 C3_6 C7_6 123.4(6) . . ?
C2_6 C3_6 C7_6 118.4(6) . . ?
C2_6 C4_6 C5_6 120.5(6) . . ?
C2_6 C4_6 C8_6 119.1(7) . . ?
C5_6 C4_6 C8_6 120.4(7) . . ?
C4_6 C5_6 C6_6 120.1(6) . . ?
C4_6 C5_6 H5_6 120.0 . . ?
C6_6 C5_6 H5_6 120.0 . . ?
C1_6 C6_6 C5_6 118.0(6) . . ?
C1_6 C6_6 C9_6 122.6(5) . . ?
C5_6 C6_6 C9_6 119.3(6) . . ?
C3_6 C7_6 H7A_6 109.5 . . ?
C3_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
C3_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C4_6 C8_6 H8A_6 109.5 . . ?
C4_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
C4_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C6_6 C9_6 H9A_6 109.5 . . ?
C6_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
C6_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C4_6 C2_6 C3_6 120.4(6) . . ?
C4_6 C2_6 H2_6 119.8 . . ?
C3_6 C2_6 H2_6 119.8 . . ?
C2_7 C1_7 C6_7 121.0(5) . . ?
C2_7 C1_7 N009 118.9(5) . . ?
C6_7 C1_7 N009 119.8(5) . . ?
C1_7 C2_7 C3_7 119.7(6) . . ?
C1_7 C2_7 C7_7 123.0(4) . . ?
C3_7 C2_7 C7_7 117.3(5) . . ?
C2_7 C3_7 C4_7 119.0(6) . . ?
C2_7 C3_7 H3_7 120.5 . . ?
C4_7 C3_7 H3_7 120.5 . . ?
C5_7 C4_7 C3_7 119.9(5) . . ?
C5_7 C4_7 C8_7 123.9(7) . . ?
C3_7 C4_7 C8_7 116.3(7) . . ?
C4_7 C5_7 C6_7 120.8(6) . . ?
C4_7 C5_7 H5_7 119.6 . . ?
C6_7 C5_7 H5_7 119.6 . . ?
C1_7 C6_7 C5_7 119.7(6) . . ?
C1_7 C6_7 C9_7 121.5(5) . . ?
C5_7 C6_7 C9_7 118.8(6) . . ?
C2_7 C7_7 H7A_7 109.5 . . ?
C2_7 C7_7 H7B_7 109.5 . . ?
H7A_7 C7_7 H7B_7 109.5 . . ?
C2_7 C7_7 H7C_7 109.5 . . ?
H7A_7 C7_7 H7C_7 109.5 . . ?
H7B_7 C7_7 H7C_7 109.5 . . ?
C4_7 C8_7 H8A_7 109.5 . . ?
C4_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
C4_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C6_7 C9_7 H9A_7 109.5 . . ?
C6_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
C6_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C6_8 C1_8 C2_8 122.8(5) . . ?
C6_8 C1_8 N2 118.3(5) . . ?
C2_8 C1_8 N2 118.6(5) . . ?
C3_8 C2_8 C1_8 115.9(6) . . ?
C3_8 C2_8 C7_8 123.3(5) . . ?
C1_8 C2_8 C7_8 120.7(5) . . ?
C2_8 C3_8 C4_8 123.6(6) . . ?
C2_8 C3_8 H3_8 118.2 . . ?
C4_8 C3_8 H3_8 118.2 . . ?
C3_8 C4_8 C5_8 117.4(6) . . ?
C3_8 C4_8 C8_8 122.2(6) . . ?
C5_8 C4_8 C8_8 120.4(6) . . ?
C6_8 C5_8 C4_8 122.6(6) . . ?
C6_8 C5_8 H5_8 118.7 . . ?
C4_8 C5_8 H5_8 118.7 . . ?
C5_8 C6_8 C1_8 117.6(5) . . ?
C5_8 C6_8 C9_8 120.1(5) . . ?
C1_8 C6_8 C9_8 122.1(5) . . ?
C2_8 C7_8 H7A_8 109.5 . . ?
C2_8 C7_8 H7B_8 109.5 . . ?
H7A_8 C7_8 H7B_8 109.5 . . ?
C2_8 C7_8 H7C_8 109.5 . . ?
H7A_8 C7_8 H7C_8 109.5 . . ?
H7B_8 C7_8 H7C_8 109.5 . . ?
C4_8 C8_8 H8A_8 109.5 . . ?
C4_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
C4_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
C6_8 C9_8 H9A_8 109.5 . . ?
C6_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
C6_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
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
Ni01 N00J 1.830(5) . ?
Ni01 N003 1.842(4) . ?
Ni01 C00K 1.920(4) . ?
Ni01 C26 1.932(4) . ?
N1 C26 1.367(5) . ?
N1 C4 1.409(5) . ?
N1 C1_3 1.455(6) . ?
B1 C01U 1.573(7) . ?
B1 C02C 1.584(8) . ?
B1 C01D 1.604(7) . ?
B1 H40 1.12(2) . ?
Ni02 N00G 1.827(5) . ?
Ni02 N004 1.848(4) . ?
Ni02 C01G 1.949(4) . ?
Ni02 C018 1.951(3) . ?
N2 C26 1.349(5) . ?
N2 C3 1.384(5) . ?
N2 C1_8 1.435(6) . ?
B2 C02U 1.559(7) . ?
B2 C01Z 1.595(7) . ?
B2 C03A 1.653(7) . ?
B2 H2B 1.16(2) . ?
N003 C03A 1.092(7) . ?
B3 C02R 1.566(8) . ?
B3 C02B 1.599(7) . ?
B3 C00F 1.614(7) . ?
B3 H3B 1.14(2) . ?
N004 C00F 1.117(6) . ?
B4 C007 1.540(8) . ?
B4 C02S 1.589(7) . ?
B4 C012 1.610(7) . ?
B4 H4B 1.10(2) . ?
N005 C018 1.330(6) . ?
N005 C8 1.391(5) . ?
N005 C1_5 1.463(6) . ?
N006 C018 1.335(5) . ?
N006 C7 1.385(5) . ?
N006 C1_4 1.450(6) . ?
C007 N00G 1.187(7) . ?
N009 C01G 1.339(5) . ?
N009 C5 1.377(5) . ?
N009 C1_7 1.445(6) . ?
N00A C01G 1.347(5) . ?
N00A C6 1.391(5) . ?
N00A C1_6 1.458(6) . ?
N00C C00K 1.365(5) . ?
N00C C2 1.402(5) . ?
N00C C1_2 1.438(6) . ?
N00D C00K 1.376(5) . ?
N00D C1 1.393(5) . ?
N00D C1_1 1.427(6) . ?
N00I C012 1.157(7) . ?
N00J C02C 1.167(7) . ?
N00M C01D 1.157(7) . ?
N00Q C02B 1.129(6) . ?
N00Y C02U 1.137(6) . ?
N017 C01U 1.155(7) . ?
N01I C01Z 1.152(7) . ?
N01P C02S 1.129(7) . ?
N022 C02R 1.139(7) . ?
C02Y C036 1.326(17) . ?
C02Y H103 0.9800 . ?
C02Y H104 0.9800 . ?
C02Y H105 0.9800 . ?
C02Y H103 0.9799 2_655 ?
C02Y H104 0.9800 2_655 ?
C02Y H105 0.9800 2_655 ?
C036 N03K 1.246(12) . ?
C037 C03G 1.526(16) . ?
C037 H100 0.9800 . ?
C037 H101 0.9800 . ?
C037 H102 0.9800 . ?
C037 H100 0.9800 2_656 ?
C037 H101 0.9799 2_656 ?
C037 H102 0.9800 2_656 ?
C03G N03J 1.208(13) . ?
C1 C2 1.337(7) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C4 1.310(7) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.368(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.347(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C1_1 C2_1 1.388(6) . ?
C1_1 C6_1 1.403(7) . ?
C2_1 C3_1 1.389(7) . ?
C2_1 C7_1 1.516(7) . ?
C3_1 C4_1 1.398(7) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.434(7) . ?
C4_1 C8_1 1.503(7) . ?
C5_1 C6_1 1.362(7) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C9_1 1.513(6) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C1_2 C2_2 1.380(8) . ?
C1_2 C6_2 1.386(7) . ?
C2_2 C3_2 1.398(6) . ?
C2_2 C7_2 1.523(6) . ?
C3_2 C4_2 1.357(7) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.419(8) . ?
C4_2 C8_2 1.498(7) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C6_2 C5_2 1.399(7) . ?
C6_2 C9_2 1.497(8) . ?
C5_2 H5_2 0.9500 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C1_3 C6_3 1.406(8) . ?
C1_3 C2_3 1.416(8) . ?
C2_3 C3_3 1.390(7) . ?
C2_3 C7_3 1.479(9) . ?
C3_3 C4_3 1.327(11) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.412(10) . ?
C4_3 C8_3 1.517(7) . ?
C5_3 C6_3 1.400(8) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C9_3 1.462(9) . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C1_4 C6_4 1.408(6) . ?
C1_4 C2_4 1.410(8) . ?
C2_4 C3_4 1.397(7) . ?
C2_4 C7_4 1.498(6) . ?
C3_4 C4_4 1.433(6) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.346(8) . ?
C4_4 C8_4 1.525(7) . ?
C5_4 C6_4 1.397(7) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C9_4 1.504(7) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C1_5 C6_5 1.383(7) . ?
C1_5 C2_5 1.412(6) . ?
C2_5 C3_5 1.401(7) . ?
C2_5 C7_5 1.487(7) . ?
C3_5 C4_5 1.374(8) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.351(7) . ?
C4_5 C8_5 1.522(7) . ?
C5_5 C6_5 1.426(7) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C9_5 1.508(7) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C1_6 C3_6 1.364(8) . ?
C1_6 C6_6 1.380(8) . ?
C3_6 C2_6 1.403(8) . ?
C3_6 C7_6 1.473(8) . ?
C4_6 C2_6 1.372(11) . ?
C4_6 C5_6 1.373(8) . ?
C4_6 C8_6 1.513(7) . ?
C5_6 C6_6 1.405(7) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C9_6 1.511(7) . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C2_6 H2_6 0.9500 . ?
C1_7 C2_7 1.373(8) . ?
C1_7 C6_7 1.390(8) . ?
C2_7 C3_7 1.409(7) . ?
C2_7 C7_7 1.522(9) . ?
C3_7 C4_7 1.429(10) . ?
C3_7 H3_7 0.9500 . ?
C4_7 C5_7 1.357(10) . ?
C4_7 C8_7 1.523(7) . ?
C5_7 C6_7 1.398(8) . ?
C5_7 H5_7 0.9500 . ?
C6_7 C9_7 1.537(8) . ?
C7_7 H7A_7 0.9800 . ?
C7_7 H7B_7 0.9800 . ?
C7_7 H7C_7 0.9800 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
C1_8 C6_8 1.402(7) . ?
C1_8 C2_8 1.424(7) . ?
C2_8 C3_8 1.396(8) . ?
C2_8 C7_8 1.527(8) . ?
C3_8 C4_8 1.399(10) . ?
C3_8 H3_8 0.9500 . ?
C4_8 C5_8 1.401(7) . ?
C4_8 C8_8 1.514(8) . ?
C5_8 C6_8 1.388(7) . ?
C5_8 H5_8 0.9500 . ?
C6_8 C9_8 1.505(7) . ?
C7_8 H7A_8 0.9800 . ?
C7_8 H7B_8 0.9800 . ?
C7_8 H7C_8 0.9800 . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
