#------------------------------------------------------------------------------
#$Date: 2023-12-08 20:09:35 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/09/7010973.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_7010973
loop_
_publ_author_name
'Kitano, Tsuyoshi'
'Sohrin, Yoshiki'
'Hata, Yasuo'
'Kawakami, Hitoshi'
'Hori, Takeyoshi'
'Ueda, Kazumasa'
_publ_section_title
;
 Selectivity of sterically efficient [HB(pz)3]- and crowded [B(pz)4]-
 for first-series transition metals and Cd
;
_journal_coden_ASTM              JCSDAA
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3564
_journal_page_last               3571
_journal_paper_doi               10.1039/b106006f
_journal_year                    2001
_chemical_formula_sum            'C24 H24 B2 N16 Ni'
_chemical_formula_weight         616.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue May 2 15:22:17 2001'
_audit_creation_method           'from TEXRAY. INF file'
_cell_angle_alpha                95.60(1)
_cell_angle_beta                 102.47(1)
_cell_angle_gamma                99.91(1)
_cell_formula_units_Z            2
_cell_length_a                   12.041(2)
_cell_length_b                   12.285(2)
_cell_length_c                   9.723(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      38.5
_cell_volume                     1369.7(4)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR88
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.01298
_diffrn_orient_matrix_UB_12      -0.06521
_diffrn_orient_matrix_UB_13      0.05107
_diffrn_orient_matrix_UB_21      -0.03963
_diffrn_orient_matrix_UB_22      0.02740
_diffrn_orient_matrix_UB_23      0.07302
_diffrn_orient_matrix_UB_31      -0.07611
_diffrn_orient_matrix_UB_32      -0.04430
_diffrn_orient_matrix_UB_33      -0.05810
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  Ni-filtered
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4304
_diffrn_reflns_reduction_process 'Lp correction applied'
_diffrn_reflns_theta_max         60.08
_diffrn_reflns_theta_min         3.69
_diffrn_standards_decay_%        -2.71
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   '\DF '
_exptl_crystal_colour            lilac
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             636.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       0.011(7)
_refine_ls_goodness_of_fit_obs   1.681
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     392
_refine_ls_number_reflns         3580
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0364
_refine_ls_shift/esd_max         0.1120
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00063Fo²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0559
_reflns_number_observed          3580
_reflns_number_total             4079
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b106006f.txt
_cod_data_source_block           '[B(pz)4]2Ni'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[?/fontfamily>s^2^(Fo) +
0.00063Fo^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[?/fontfamily>s^2^(Fo) + 0.00063Fo^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

data name '_atom_type__scat_dispersion_real' was replaced with
'_atom_type_scat_dispersion_real' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

data name '_atom_type__scat_dispersion_imag' was replaced with
'_atom_type_scat_dispersion_imag' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               7010973
_diffrn_reflns_av_sigmai_/neti   0.031
_refine_ls_shift/esd_min         0.0180
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Ni(1) 0.5000 0.0000 0.5000 0.0391(2) Uani d . 0.50 S
Ni(2) 0.0000 0.5000 1.0000 0.0408(2) Uani d . 0.50 S
N(1) 0.5265(2) 0.1341(2) 0.6523(2) 0.0440(6) Unai d . 1.00 .
N(2) 0.4546(2) 0.1321(2) 0.7432(2) 0.0402(6) Unai d . 1.00 .
N(3) 0.3230(2) 0.0017(2) 0.4622(2) 0.0421(6) Unai d . 1.00 .
N(4) 0.2718(2) 0.0214(2) 0.5717(2) 0.0405(6) Unai d . 1.00 .
N(5) 0.4692(2) -0.1000(2) 0.6590(2) 0.0444(6) Unai d . 1.00 .
N(6) 0.3946(2) -0.0750(2) 0.7385(2) 0.0417(6) Unai d . 1.00 .
N(7) 0.1982(2) 0.1184(2) 0.8136(2) 0.0509(7) Unai d . 1.00 .
N(8) 0.2857(2) 0.0596(2) 0.8385(2) 0.0422(6) Unai d . 1.00 .
N(9) 0.0560(2) 0.5747(2) 1.2098(2) 0.0480(6) Unai d . 1.00 .
N(10) 0.1282(2) 0.5257(2) 1.3012(2) 0.0451(6) Unai d . 1.00 .
N(11) -0.0283(2) 0.3484(2) 1.0795(2) 0.0472(6) Unai d . 1.00 .
N(12) 0.0558(2) 0.3252(2) 1.1846(2) 0.0447(6) Unai d . 1.00 .
N(13) 0.1689(2) 0.4750(2) 1.0137(2) 0.0448(6) Unai d . 1.00 .
N(14) 0.2285(2) 0.4385(2) 1.1307(2) 0.0420(6) Unai d . 1.00 .
N(15) 0.3552(2) 0.4217(3) 1.4190(3) 0.0725(9) Unai d . 1.00 .
N(16) 0.2389(2) 0.3809(2) 1.3781(2) 0.0523(7) Unai d . 1.00 .
C(1) 0.6081(2) 0.2259(2) 0.6977(3) 0.0487(7) Unai d . 1.00 .
C(2) 0.5909(2) 0.2836(2) 0.8187(3) 0.0513(8) Unai d . 1.00 .
C(3) 0.4930(2) 0.2224(2) 0.8436(3) 0.0467(7) Unai d . 1.00 .
C(4) 0.2392(2) -0.0231(2) 0.3445(3) 0.0475(7) Unai d . 1.00 .
C(5) 0.1318(2) -0.0206(2) 0.3744(3) 0.0526(8) Unai d . 1.00 .
C(6) 0.1565(2) 0.0075(2) 0.5197(3) 0.0507(8) Unai d . 1.00 .
C(7) 0.4792(2) -0.2045(2) 0.6714(3) 0.0509(8) Unai d . 1.00 .
C(8) 0.4109(3) -0.2491(2) 0.7582(3) 0.0576(9) Unai d . 1.00 .
C(9) 0.3580(2) -0.1656(2) 0.7982(3) 0.0523(8) Unai d . 1.00 .
C(10) 0.1830(3) 0.1515(2) 0.9406(3) 0.0559(9) Unai d . 1.00 .
C(11) 0.2600(3) 0.1185(2) 1.0490(3) 0.0529(8) Unai d . 1.00 .
C(12) 0.3237(2) 0.0605(2) 0.9807(3) 0.0485(8) Unai d . 1.00 .
C(13) 0.0431(3) 0.6655(2) 1.2855(3) 0.0571(9) Unai d . 1.00 .
C(14) 0.1063(3) 0.6768(3) 1.4253(3) 0.0625(9) Unai d . 1.00 .
C(15) 0.1586(3) 0.5864(3) 1.4307(3) 0.0559(8) Unai d . 1.00 .
C(16) -0.1045(2) 0.2537(2) 1.0313(3) 0.0538(8) Unai d . 1.00 .
C(17) -0.0714(3) 0.1674(2) 1.1017(4) 0.0594(9) Unai d . 1.00 .
C(18) 0.0303(2) 0.2155(2) 1.1971(3) 0.0518(8) Unai d . 1.00 .
C(19) 0.2343(2) 0.4769(2) 0.9201(3) 0.0494(8) Unai d . 1.00 .
C(20) 0.3361(2) 0.4415(2) 0.9736(3) 0.0529(8) Unai d . 1.00 .
C(21) 0.3300(2) 0.4174(2) 1.1064(3) 0.0481(7) Unai d . 1.00 .
C(22) 0.3884(3) 0.3939(4) 1.5491(4) 0.080(1) Unai d . 1.00 .
C(23) 0.2946(4) 0.3356(3) 1.5922(3) 0.077(1) Unai d . 1.00 .
C(24) 0.2024(3) 0.3306(3) 1.4831(3) 0.072(1) Unai d . 1.00 .
B(1) 0.3491(2) 0.0351(2) 0.7246(3) 0.0396(7) Unai d . 1.00 .
B(2) 0.1653(3) 0.4164(2) 1.2509(3) 0.0436(8) Unai d . 1.00 .
H(1) 0.6714 0.2480 0.6520 0.0586 Uiso calc . 1.00 .
H(2) 0.6384 0.3532 0.8737 0.0612 Uiso calc . 1.00 .
H(3) 0.4561 0.2401 0.9209 0.0553 Uiso calc . 1.00 .
H(4) 0.2509 -0.0409 0.2498 0.0558 Uiso calc . 1.00 .
H(5) 0.0567 -0.0358 0.3084 0.0605 Uiso calc . 1.00 .
H(6) 0.0998 0.0158 0.5744 0.0571 Uiso calc . 1.00 .
H(7) 0.5267 -0.2444 0.6241 0.0610 Uiso calc . 1.00 .
H(8) 0.4044 -0.3236 0.7870 0.0674 Uiso calc . 1.00 .
H(9) 0.3020 -0.1699 0.8575 0.0623 Uiso calc . 1.00 .
H(10) 0.1258 0.1951 0.9575 0.0650 Uiso calc . 1.00 .
H(11) 0.2649 0.1314 1.1499 0.0632 Uiso calc . 1.00 .
H(12) 0.3882 0.0263 1.0259 0.0587 Uiso calc . 1.00 .
H(13) -0.0048 0.7172 1.2472 0.0671 Uiso calc . 1.00 .
H(14) 0.1134 0.7369 1.5026 0.0751 Uiso calc . 1.00 .
H(15) 0.2086 0.5675 1.5150 0.0681 Uiso calc . 1.00 .
H(16) -0.1740 0.2456 0.9552 0.0641 Uiso calc . 1.00 .
H(17) -0.1115 0.0896 1.0869 0.0704 Uiso calc . 1.00 .
H(18) 0.0774 0.1777 1.2648 0.0611 Uiso calc . 1.00 .
H(19) 0.2130 0.4992 0.8265 0.0600 Uiso calc . 1.00 .
H(20) 0.3993 0.4365 0.9272 0.0617 Uiso calc . 1.00 .
H(21) 0.3875 0.3887 1.1719 0.0580 Uiso calc . 1.00 .
H(22) 0.4680 0.4119 1.6060 0.0951 Uiso calc . 1.00 .
H(23) 0.2932 0.3045 1.6806 0.0900 Uiso calc . 1.00 .
H(24) 0.1215 0.2975 1.4802 0.0850 Uiso calc . 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 48 0.018 0.009
; International Tables for Crystallography
(1992, Vol. C, Tables 4. 2. 6. 8 and 6. 1. 1. 1)
;
H 0 48 0.000 0.000
; International Tables for Crystallography
(1992, Vol. C, Tables 6. 1. 1. 2)
;
N 0 32 0.031 0.018
; International Tables for Crystallography
(1992, Vol. C, Tables 4. 2. 6. 8 and 6. 1. 1. 1)
;
B 0 4 0.009 0.004
; International Tables for Crystallography
(1992, Vol. C, Tables 4. 2. 6. 8 and 6. 1. 1. 1)
;
Ni 0 2 3.003 0.509
; International Tables for Crystallography
(1992, Vol. C, Tables 4. 2. 6. 8 and 6. 1. 1. 1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Ni(1) N(1) 180.0 1_555 1_555 2_656 yes
N(1) Ni(1) N(3) 87.62(8) 1_555 1_555 1_555 yes
N(1) Ni(1) N(3) 92.38(8) 1_555 1_555 2_656 yes
N(1) Ni(1) N(5) 86.55(8) 1_555 1_555 1_555 yes
N(1) Ni(1) N(5) 93.45(8) 1_555 1_555 2_656 yes
N(1) Ni(1) N(3) 92.38(8) 2_656 1_555 1_555 yes
N(1) Ni(1) N(3) 87.62(8) 2_656 1_555 2_656 yes
N(1) Ni(1) N(5) 93.45(8) 2_656 1_555 1_555 yes
N(1) Ni(1) N(5) 86.55(8) 2_656 1_555 2_656 yes
N(3) Ni(1) N(3) 180.0 1_555 1_555 2_656 yes
N(3) Ni(1) N(5) 85.05(8) 1_555 1_555 1_555 yes
N(3) Ni(1) N(5) 94.95(8) 1_555 1_555 2_656 yes
N(3) Ni(1) N(5) 94.95(8) 2_656 1_555 1_555 yes
N(3) Ni(1) N(5) 85.05(8) 2_656 1_555 2_656 yes
N(5) Ni(1) N(5) 180.0 1_555 1_555 2_656 yes
N(9) Ni(2) N(9) 180.0 1_555 1_555 2_567 yes
N(9) Ni(2) N(11) 86.73(9) 1_555 1_555 1_555 yes
N(9) Ni(2) N(11) 93.27(9) 1_555 1_555 2_567 yes
N(9) Ni(2) N(13) 87.21(8) 1_555 1_555 1_555 yes
N(9) Ni(2) N(13) 92.79(8) 1_555 1_555 2_567 yes
N(9) Ni(2) N(11) 93.27(9) 2_567 1_555 1_555 yes
N(9) Ni(2) N(11) 86.73(9) 2_567 1_555 2_567 yes
N(9) Ni(2) N(13) 92.79(8) 2_567 1_555 1_555 yes
N(9) Ni(2) N(13) 87.21(8) 2_567 1_555 2_567 yes
N(11) Ni(2) N(11) 180.0 1_555 1_555 2_567 yes
N(11) Ni(2) N(13) 85.60(8) 1_555 1_555 1_555 yes
N(11) Ni(2) N(13) 94.40(8) 1_555 1_555 2_567 yes
N(11) Ni(2) N(13) 94.40(8) 2_567 1_555 1_555 yes
N(11) Ni(2) N(13) 85.60(8) 2_567 1_555 2_567 yes
N(13) Ni(2) N(13) 180.0 1_555 1_555 2_567 yes
Ni(1) N(1) N(2) 118.3(1) 1_555 1_555 1_555 yes
Ni(1) N(1) C(1) 134.8(2) 1_555 1_555 1_555 yes
N(2) N(1) C(1) 106.6(2) 1_555 1_555 1_555 yes
N(1) N(2) C(3) 109.2(2) 1_555 1_555 1_555 yes
N(1) N(2) B(1) 121.3(2) 1_555 1_555 1_555 yes
C(3) N(2) B(1) 129.5(2) 1_555 1_555 1_555 yes
Ni(1) N(3) N(4) 121.0(1) 1_555 1_555 1_555 yes
Ni(1) N(3) C(4) 131.9(2) 1_555 1_555 1_555 yes
N(4) N(3) C(4) 106.8(2) 1_555 1_555 1_555 yes
N(3) N(4) C(6) 109.0(2) 1_555 1_555 1_555 yes
N(3) N(4) B(1) 117.0(2) 1_555 1_555 1_555 yes
C(6) N(4) B(1) 133.1(2) 1_555 1_555 1_555 yes
Ni(1) N(5) N(6) 118.8(1) 1_555 1_555 1_555 yes
Ni(1) N(5) C(7) 130.9(2) 1_555 1_555 1_555 yes
N(6) N(5) C(7) 106.7(2) 1_555 1_555 1_555 yes
N(5) N(6) C(9) 109.2(2) 1_555 1_555 1_555 yes
N(5) N(6) B(1) 118.6(2) 1_555 1_555 1_555 yes
C(9) N(6) B(1) 131.0(2) 1_555 1_555 1_555 yes
N(8) N(7) C(10) 105.3(2) 1_555 1_555 1_555 yes
N(7) N(8) C(12) 109.6(2) 1_555 1_555 1_555 yes
N(7) N(8) B(1) 120.3(2) 1_555 1_555 1_555 yes
C(12) N(8) B(1) 127.2(2) 1_555 1_555 1_555 yes
Ni(2) N(9) N(10) 117.6(2) 1_555 1_555 1_555 yes
Ni(2) N(9) C(13) 136.4(2) 1_555 1_555 1_555 yes
N(10) N(9) C(13) 106.0(2) 1_555 1_555 1_555 yes
N(9) N(10) C(15) 109.7(2) 1_555 1_555 1_555 yes
N(9) N(10) B(2) 121.4(2) 1_555 1_555 1_555 yes
C(15) N(10) B(2) 128.9(2) 1_555 1_555 1_555 yes
Ni(2) N(11) N(12) 119.4(2) 1_555 1_555 1_555 yes
Ni(2) N(11) C(16) 132.7(2) 1_555 1_555 1_555 yes
N(12) N(11) C(16) 106.4(2) 1_555 1_555 1_555 yes
N(11) N(12) C(18) 108.8(2) 1_555 1_555 1_555 yes
N(11) N(12) B(2) 118.9(2) 1_555 1_555 1_555 yes
C(18) N(12) B(2) 131.7(2) 1_555 1_555 1_555 yes
Ni(2) N(13) N(14) 120.9(2) 1_555 1_555 1_555 yes
Ni(2) N(13) C(19) 132.1(2) 1_555 1_555 1_555 yes
N(14) N(13) C(19) 106.6(2) 1_555 1_555 1_555 yes
N(13) N(14) C(21) 109.1(2) 1_555 1_555 1_555 yes
N(13) N(14) B(2) 117.2(2) 1_555 1_555 1_555 yes
C(21) N(14) B(2) 133.2(2) 1_555 1_555 1_555 yes
N(16) N(15) C(22) 105.2(3) 1_555 1_555 1_555 yes
N(15) N(16) C(24) 109.9(2) 1_555 1_555 1_555 yes
N(15) N(16) B(2) 120.9(2) 1_555 1_555 1_555 yes
C(24) N(16) B(2) 127.4(3) 1_555 1_555 1_555 yes
N(1) C(1) C(2) 110.5(2) 1_555 1_555 1_555 yes
N(1) C(1) H(1) 123.9(3) 1_555 1_555 1_555 no
C(2) C(1) H(1) 125.5(3) 1_555 1_555 1_555 no
C(1) C(2) C(3) 105.1(2) 1_555 1_555 1_555 yes
C(1) C(2) H(2) 127.3(3) 1_555 1_555 1_555 no
C(3) C(2) H(2) 127.6(3) 1_555 1_555 1_555 no
N(2) C(3) C(2) 108.6(2) 1_555 1_555 1_555 yes
N(2) C(3) H(3) 124.9(3) 1_555 1_555 1_555 no
C(2) C(3) H(3) 126.5(3) 1_555 1_555 1_555 no
N(3) C(4) C(5) 110.9(2) 1_555 1_555 1_555 yes
N(3) C(4) H(4) 124.6(3) 1_555 1_555 1_555 no
C(5) C(4) H(4) 124.4(3) 1_555 1_555 1_555 no
C(4) C(5) C(6) 104.4(2) 1_555 1_555 1_555 yes
C(4) C(5) H(5) 128.0(3) 1_555 1_555 1_555 no
C(6) C(5) H(5) 127.6(3) 1_555 1_555 1_555 no
N(4) C(6) C(5) 108.9(2) 1_555 1_555 1_555 yes
N(4) C(6) H(6) 126.1(3) 1_555 1_555 1_555 no
C(5) C(6) H(6) 125.1(3) 1_555 1_555 1_555 no
N(5) C(7) C(8) 110.6(2) 1_555 1_555 1_555 yes
N(5) C(7) H(7) 124.2(3) 1_555 1_555 1_555 no
C(8) C(7) H(7) 125.1(3) 1_555 1_555 1_555 no
C(7) C(8) C(9) 105.2(2) 1_555 1_555 1_555 yes
C(7) C(8) H(8) 127.2(3) 1_555 1_555 1_555 no
C(9) C(8) H(8) 127.6(3) 1_555 1_555 1_555 no
N(6) C(9) C(8) 108.3(2) 1_555 1_555 1_555 yes
N(6) C(9) H(9) 125.3(3) 1_555 1_555 1_555 no
C(8) C(9) H(9) 126.5(3) 1_555 1_555 1_555 no
N(7) C(10) C(11) 112.1(2) 1_555 1_555 1_555 yes
N(7) C(10) H(10) 124.6(3) 1_555 1_555 1_555 no
C(11) C(10) H(10) 123.3(3) 1_555 1_555 1_555 no
C(10) C(11) C(12) 104.5(2) 1_555 1_555 1_555 yes
C(10) C(11) H(11) 127.5(3) 1_555 1_555 1_555 no
C(12) C(11) H(11) 127.9(3) 1_555 1_555 1_555 no
N(8) C(12) C(11) 108.5(2) 1_555 1_555 1_555 yes
N(8) C(12) H(12) 125.2(3) 1_555 1_555 1_555 no
C(11) C(12) H(12) 126.3(3) 1_555 1_555 1_555 no
N(9) C(13) C(14) 111.1(2) 1_555 1_555 1_555 yes
N(9) C(13) H(13) 124.1(3) 1_555 1_555 1_555 no
C(14) C(13) H(13) 124.8(3) 1_555 1_555 1_555 no
C(13) C(14) C(15) 104.7(2) 1_555 1_555 1_555 yes
C(13) C(14) H(14) 127.8(3) 1_555 1_555 1_555 no
C(15) C(14) H(14) 127.5(3) 1_555 1_555 1_555 no
N(10) C(15) C(14) 108.6(2) 1_555 1_555 1_555 yes
N(10) C(15) H(15) 125.1(3) 1_555 1_555 1_555 no
C(14) C(15) H(15) 126.3(3) 1_555 1_555 1_555 no
N(11) C(16) C(17) 111.2(2) 1_555 1_555 1_555 yes
N(11) C(16) H(16) 124.3(3) 1_555 1_555 1_555 no
C(17) C(16) H(16) 124.5(3) 1_555 1_555 1_555 no
C(16) C(17) C(18) 104.6(2) 1_555 1_555 1_555 yes
C(16) C(17) H(17) 128.0(3) 1_555 1_555 1_555 no
C(18) C(17) H(17) 127.4(3) 1_555 1_555 1_555 no
N(12) C(18) C(17) 108.9(2) 1_555 1_555 1_555 yes
N(12) C(18) H(18) 124.9(3) 1_555 1_555 1_555 no
C(17) C(18) H(18) 126.1(3) 1_555 1_555 1_555 no
N(13) C(19) C(20) 110.7(2) 1_555 1_555 1_555 yes
N(13) C(19) H(19) 124.4(3) 1_555 1_555 1_555 no
C(20) C(19) H(19) 124.9(3) 1_555 1_555 1_555 no
C(19) C(20) C(21) 105.5(2) 1_555 1_555 1_555 yes
C(19) C(20) H(20) 127.1(3) 1_555 1_555 1_555 no
C(21) C(20) H(20) 127.3(3) 1_555 1_555 1_555 no
N(14) C(21) C(20) 108.1(2) 1_555 1_555 1_555 yes
N(14) C(21) H(21) 125.6(3) 1_555 1_555 1_555 no
C(20) C(21) H(21) 126.3(3) 1_555 1_555 1_555 no
N(15) C(22) C(23) 111.3(3) 1_555 1_555 1_555 yes
N(15) C(22) H(22) 124.1(4) 1_555 1_555 1_555 no
C(23) C(22) H(22) 124.6(3) 1_555 1_555 1_555 no
C(22) C(23) C(24) 104.6(3) 1_555 1_555 1_555 yes
C(22) C(23) H(23) 129.3(4) 1_555 1_555 1_555 no
C(24) C(23) H(23) 126.1(4) 1_555 1_555 1_555 no
N(16) C(24) C(23) 109.0(3) 1_555 1_555 1_555 yes
N(16) C(24) H(24) 125.2(3) 1_555 1_555 1_555 no
C(23) C(24) H(24) 125.9(3) 1_555 1_555 1_555 no
N(2) B(1) N(4) 109.5(2) 1_555 1_555 1_555 yes
N(2) B(1) N(6) 108.4(2) 1_555 1_555 1_555 yes
N(2) B(1) N(8) 108.1(2) 1_555 1_555 1_555 yes
N(4) B(1) N(6) 106.3(2) 1_555 1_555 1_555 yes
N(4) B(1) N(8) 113.2(2) 1_555 1_555 1_555 yes
N(6) B(1) N(8) 111.3(2) 1_555 1_555 1_555 yes
N(8) B(2) N(12) 109.4(2) 1_555 1_555 1_555 yes
N(8) B(2) N(14) 108.3(2) 1_555 1_555 1_555 yes
N(8) B(2) N(16) 108.2(2) 1_555 1_555 1_555 yes
N(10) B(2) N(14) 106.5(2) 1_555 1_555 1_555 yes
N(10) B(2) N(16) 110.7(2) 1_555 1_555 1_555 yes
N(12) B(2) N(16) 113.6(2) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni(1) N(1) 2.037(2) 1_555 1_555 yes
Ni(1) N(1) 2.037(2) 1_555 2_656 yes
Ni(1) N(3) 2.087(2) 1_555 1_555 yes
Ni(1) N(3) 2.087(2) 1_555 2_656 yes
Ni(1) N(5) 2.121(2) 1_555 1_555 yes
Ni(1) N(5) 2.121(2) 1_555 2_656 yes
Ni(2) N(9) 2.070(2) 1_555 1_555 yes
Ni(2) N(9) 2.070(2) 1_555 2_567 yes
Ni(2) N(11) 2.088(2) 1_555 1_555 yes
Ni(2) N(11) 2.088(2) 1_555 2_567 yes
Ni(2) N(13) 2.087(2) 1_555 1_555 yes
Ni(2) N(13) 2.087(2) 1_555 2_567 yes
N(1) N(2) 1.363(3) 1_555 1_555 yes
N(1) C(1) 1.329(3) 1_555 1_555 yes
N(2) C(3) 1.347(3) 1_555 1_555 yes
N(2) B(1) 1.551(3) 1_555 1_555 yes
N(3) N(4) 1.363(3) 1_555 1_555 yes
N(3) C(4) 1.323(3) 1_555 1_555 yes
N(4) C(6) 1.346(3) 1_555 1_555 yes
N(4) B(1) 1.550(3) 1_555 1_555 yes
N(5) N(6) 1.359(3) 1_555 1_555 yes
N(5) C(7) 1.325(3) 1_555 1_555 yes
N(6) C(9) 1.355(3) 1_555 1_555 yes
N(6) B(1) 1.551(3) 1_555 1_555 yes
N(7) N(8) 1.369(3) 1_555 1_555 yes
N(7) C(10) 1.323(3) 1_555 1_555 yes
N(8) C(12) 1.357(3) 1_555 1_555 yes
N(8) B(1) 1.510(3) 1_555 1_555 yes
N(9) N(10) 1.364(3) 1_555 1_555 yes
N(9) C(13) 1.326(4) 1_555 1_555 yes
N(10) C(15) 1.342(3) 1_555 1_555 yes
N(10) B(2) 1.553(4) 1_555 1_555 yes
N(11) N(12) 1.364(3) 1_555 1_555 yes
N(11) C(16) 1.325(4) 1_555 1_555 yes
N(12) C(18) 1.354(3) 1_555 1_555 yes
N(12) B(2) 1.546(4) 1_555 1_555 yes
N(13) N(14) 1.367(3) 1_555 1_555 yes
N(13) C(19) 1.326(3) 1_555 1_555 yes
N(14) C(21) 1.356(3) 1_555 1_555 yes
N(14) B(2) 1.547(4) 1_555 1_555 yes
N(15) N(16) 1.359(3) 1_555 1_555 yes
N(15) C(22) 1.338(4) 1_555 1_555 yes
N(16) C(24) 1.357(4) 1_555 1_555 yes
N(16) B(2) 1.507(4) 1_555 1_555 yes
C(1) C(2) 1.386(4) 1_555 1_555 yes
C(1) H(1) 0.98 1_555 1_555 no
C(2) C(3) 1.367(4) 1_555 1_555 yes
C(2) H(2) 0.98 1_555 1_555 no
C(3) H(3) 0.98 1_555 1_555 no
C(4) C(5) 1.389(4) 1_555 1_555 yes
C(4) H(4) 0.97 1_555 1_555 no
C(5) C(6) 1.375(4) 1_555 1_555 yes
C(5) H(5) 0.97 1_555 1_555 no
C(6) H(6) 0.96 1_555 1_555 no
C(7) C(8) 1.387(4) 1_555 1_555 yes
C(7) H(7) 0.97 1_555 1_555 no
C(8) C(9) 1.365(4) 1_555 1_555 yes
C(8) H(8) 0.98 1_555 1_555 no
C(9) H(9) 0.98 1_555 1_555 no
C(10) C(11) 1.388(4) 1_555 1_555 yes
C(10) H(10) 0.97 1_555 1_555 no
C(11) C(12) 1.361(4) 1_555 1_555 yes
C(11) H(11) 0.97 1_555 1_555 no
C(12) H(12) 0.99 1_555 1_555 no
C(13) C(14) 1.388(4) 1_555 1_555 yes
C(13) H(13) 0.98 1_555 1_555 no
C(14) C(15) 1.367(4) 1_555 1_555 yes
C(14) H(14) 0.98 1_555 1_555 no
C(15) H(15) 0.98 1_555 1_555 no
C(16) C(17) 1.385(4) 1_555 1_555 yes
C(16) H(16) 0.97 1_555 1_555 no
C(17) C(18) 1.365(4) 1_555 1_555 yes
C(17) H(17) 0.98 1_555 1_555 no
C(18) H(18) 0.98 1_555 1_555 no
C(19) C(20) 1.383(4) 1_555 1_555 yes
C(19) H(19) 0.97 1_555 1_555 no
C(20) C(21) 1.367(4) 1_555 1_555 yes
C(20) H(20) 0.97 1_555 1_555 no
C(21) H(21) 0.97 1_555 1_555 no
C(22) C(23) 1.397(5) 1_555 1_555 yes
C(22) H(22) 0.97 1_555 1_555 no
C(23) C(24) 1.347(5) 1_555 1_555 yes
C(23) H(23) 0.98 1_555 1_555 no
C(24) H(24) 0.98 1_555 1_555 no
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-09T01:35:00+03:00
'Updated bibliographic information.'
2 'Vaitkus, Antanas' 2022-05-09T06:00:00+03:00
;
 Replaced the '?/fontfamily>' sequence with a backslash symbol ('\')
 in multiple data values.
;
3 'Vaitkus, Antanas' 2022-05-10T12:45:00+03:00
;
 Changed the '_cell_formula_unit_z' data name to '_cell_formula_units_Z'.
;
#BEGIN Loops that were not found in dictionaries:
loop_
_diffrn_standards_refln_index_h
_diffrn_standards_refln_index_k
_diffrn_standards_refln_index_l
-2 -2 0
0 -3 -1
-1 -3 1
#END Loops that were not found in dictionaries
