#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/64/2206417.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206417
loop_
_publ_author_name
'Desrochers, Patrick J.'
'Brown, Josh R.'
'Arvin, Michael E.'
'Jones, Gavin D.'
'Vicic,  David A.'
_publ_section_title
;
 Bis[hydrotris(4-chloro-3,5-dimethylpyrazolyl)borato]nickel(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1455
_journal_page_last               m1458
_journal_paper_doi               10.1107/S160053680502012X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ni (C15 H19 B Cl3 N6)2]'
_chemical_formula_moiety         'C30 H38 B2 Cl6 N12 Ni'
_chemical_formula_structural     '[H B (C5 H6 Cl N2)3 -]2 , Ni 2+'
_chemical_formula_sum            'C30 H38 B2 Cl6 N12 Ni'
_chemical_formula_weight         859.84
_chemical_melting_point          250
_chemical_name_systematic
;
Bis[hydrotris(4-chloro-3,5-dimethylpyrazolyl)borato]nickel(II)
;
_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
_cell_angle_alpha                90.08(5)
_cell_angle_beta                 102.24(5)
_cell_angle_gamma                113.59(6)
_cell_formula_units_Z            2
_cell_length_a                   11.10(4)
_cell_length_b                   12.38(3)
_cell_length_c                   15.88(4)
_cell_measurement_reflns_used    360
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.9698
_cell_measurement_theta_min      1.8037
_cell_volume                     1945(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'Please provide missing details'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF99 (Beurskens et al., 1999), CRYSTALS (Watkin et al.,
1996) and SHELXS97 (Sheldrick, 1997)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku AFC-8 Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26891
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.354
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0481P)²+1.2406P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                7698
_reflns_number_total             9313
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fl6170.cif
_cod_data_source_block           I
_cod_database_code               2206417
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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Ni1 1.0000 0.5000 0.5000 0.02102(11) Uani d S 1 Ni
Ni2 0.0000 0.0000 0.0000 0.02246(11) Uani d S 1 Ni
Cl1 0.85712(9) -0.00421(6) 0.40043(5) 0.04350(19) Uani d . 1 Cl
Cl2 0.61532(8) 0.57664(7) 0.20939(5) 0.04357(19) Uani d . 1 Cl
Cl3 1.24899(8) 0.50114(7) 0.20469(4) 0.03983(18) Uani d . 1 Cl
Cl4 -0.41455(10) 0.01266(9) 0.17578(7) 0.0641(3) Uani d . 1 Cl
Cl5 0.23246(8) 0.05197(7) 0.37988(4) 0.03793(17) Uani d . 1 Cl
Cl6 -0.35141(7) -0.51250(6) -0.01132(5) 0.03754(17) Uani d . 1 Cl
N1 0.7787(2) 0.25918(18) 0.46102(13) 0.0241(4) Uani d . 1 N
N2 0.9169(2) 0.31606(17) 0.47517(13) 0.0238(4) Uani d . 1 N
N3 0.8375(2) 0.50502(18) 0.40566(13) 0.0238(4) Uani d . 1 N
N4 0.7111(2) 0.42075(18) 0.40595(13) 0.0240(4) Uani d . 1 N
N5 1.1183(2) 0.52472(18) 0.40935(13) 0.0245(4) Uani d . 1 N
N6 1.2508(2) 0.60339(18) 0.43511(14) 0.0236(4) Uani d . 1 N
N7 -0.2021(2) 0.09992(18) 0.00371(14) 0.0254(4) Uani d . 1 N
N8 -0.1612(2) 0.01546(18) 0.03958(14) 0.0268(5) Uani d . 1 N
N9 0.1056(2) 0.00393(18) 0.12889(13) 0.0251(4) Uani d . 1 N
N10 0.1611(2) -0.07756(18) 0.14459(13) 0.0241(4) Uani d . 1 N
N11 -0.0904(2) -0.18757(18) -0.00570(14) 0.0249(4) Uani d . 1 N
N12 -0.0092(2) -0.24025(17) 0.03593(13) 0.0235(4) Uani d . 1 N
B1 1.3051(3) 0.6706(3) 0.52648(19) 0.0251(6) Uani d . 1 B
B2 -0.1433(3) 0.1663(3) -0.06977(19) 0.0254(6) Uani d . 1 B
C1 0.9625(3) 0.2354(2) 0.45752(16) 0.0264(5) Uani d . 1 C
C2 0.8519(3) 0.1273(2) 0.43111(17) 0.0287(6) Uani d . 1 C
C3 0.7369(3) 0.1435(2) 0.43321(16) 0.0272(5) Uani d . 1 C
C4 1.1086(3) 0.2624(2) 0.46578(19) 0.0333(6) Uani d . 1 C
H4B 1.1622 0.3479 0.4795 0.050 Uiso calc R 1 H
H4C 1.1212 0.2369 0.4111 0.050 Uiso calc R 1 H
H4D 1.1383 0.2203 0.5122 0.050 Uiso calc R 1 H
C5 0.5933(3) 0.0578(3) 0.4083(2) 0.0401(7) Uani d . 1 C
H5A 0.5477 0.0623 0.4539 0.060 Uiso calc R 1 H
H5B 0.5885 -0.0225 0.4005 0.060 Uiso calc R 1 H
H5C 0.5488 0.0771 0.3539 0.060 Uiso calc R 1 H
C6 0.6167(3) 0.4320(2) 0.34172(17) 0.0280(5) Uani d . 1 C
C7 0.6852(3) 0.5257(2) 0.29936(17) 0.0285(5) Uani d . 1 C
C8 0.8222(2) 0.5704(2) 0.34070(16) 0.0236(5) Uani d . 1 C
C9 0.4693(3) 0.3544(3) 0.3246(2) 0.0435(8) Uani d . 1 C
H9A 0.4370 0.3553 0.3773 0.065 Uiso calc R 1 H
H9B 0.4541 0.2733 0.3068 0.065 Uiso calc R 1 H
H9C 0.4200 0.3837 0.2783 0.065 Uiso calc R 1 H
C10 0.9345(3) 0.6742(2) 0.31920(18) 0.0319(6) Uani d . 1 C
H10B 1.0206 0.6683 0.3426 0.048 Uiso calc R 1 H
H10C 0.9369 0.7473 0.3447 0.048 Uiso calc R 1 H
H10D 0.9200 0.6751 0.2562 0.048 Uiso calc R 1 H
C11 1.0993(3) 0.4789(2) 0.32901(16) 0.0260(5) Uani d . 1 C
C12 1.2216(3) 0.5292(2) 0.30360(16) 0.0280(6) Uani d . 1 C
C13 1.3164(3) 0.6068(2) 0.37169(17) 0.0274(5) Uani d . 1 C
C14 0.9672(3) 0.3880(2) 0.27807(17) 0.0327(6) Uani d . 1 C
H14A 0.8982 0.4198 0.2713 0.049 Uiso calc R 1 H
H14B 0.9400 0.3166 0.3087 0.049 Uiso calc R 1 H
H14C 0.9771 0.3683 0.2209 0.049 Uiso calc R 1 H
C15 1.4632(3) 0.6813(3) 0.3788(2) 0.0386(7) Uani d . 1 C
H15A 1.4855 0.7620 0.4022 0.058 Uiso calc R 1 H
H15B 1.4829 0.6830 0.3214 0.058 Uiso calc R 1 H
H15C 1.5175 0.6476 0.4176 0.058 Uiso calc R 1 H
C16 -0.2926(3) 0.1121(2) 0.04381(19) 0.0316(6) Uani d . 1 C
C17 -0.3104(3) 0.0335(3) 0.10535(19) 0.0359(6) Uani d . 1 C
C18 -0.2274(3) -0.0261(2) 0.10143(17) 0.0296(6) Uani d . 1 C
C19 -0.3561(3) 0.1977(3) 0.0225(2) 0.0484(8) Uani d . 1 C
H19A -0.4048 0.1816 -0.0384 0.073 Uiso calc R 1 H
H19B -0.2857 0.2787 0.0328 0.073 Uiso calc R 1 H
H19C -0.4195 0.1890 0.0593 0.073 Uiso calc R 1 H
C20 -0.2141(3) -0.1211(3) 0.1554(2) 0.0406(7) Uani d . 1 C
H20A -0.1471 -0.1452 0.1398 0.061 Uiso calc R 1 H
H20B -0.3016 -0.1895 0.1452 0.061 Uiso calc R 1 H
H20C -0.1849 -0.0911 0.2167 0.061 Uiso calc R 1 H
C21 0.2117(2) -0.0744(2) 0.22987(16) 0.0239(5) Uani d . 1 C
C22 0.1901(3) 0.0124(2) 0.26992(16) 0.0257(5) Uani d . 1 C
C23 0.1242(3) 0.0601(2) 0.20587(16) 0.0259(5) Uani d . 1 C
C24 0.2752(3) -0.1548(2) 0.26858(18) 0.0298(6) Uani d . 1 C
H24A 0.2118 -0.2374 0.2506 0.045 Uiso calc R 1 H
H24B 0.2975 -0.1409 0.3318 0.045 Uiso calc R 1 H
H24C 0.3579 -0.1387 0.2486 0.045 Uiso calc R 1 H
C25 0.0804(3) 0.1572(2) 0.21751(18) 0.0324(6) Uani d . 1 C
H25A 0.0478 0.1793 0.1607 0.049 Uiso calc R 1 H
H25B 0.1570 0.2261 0.2510 0.049 Uiso calc R 1 H
H25C 0.0075 0.1301 0.2484 0.049 Uiso calc R 1 H
C26 -0.2162(3) -0.2714(2) -0.02746(16) 0.0256(5) Uani d . 1 C
C27 -0.2151(3) -0.3776(2) 0.00124(17) 0.0269(5) Uani d . 1 C
C28 -0.0837(3) -0.3555(2) 0.04167(16) 0.0248(5) Uani d . 1 C
C29 -0.3359(3) -0.2507(3) -0.0735(2) 0.0373(7) Uani d . 1 C
H29A -0.3064 -0.1828 -0.1075 0.056 Uiso calc R 1 H
H29B -0.3805 -0.2344 -0.0311 0.056 Uiso calc R 1 H
H29C -0.3995 -0.3213 -0.1122 0.056 Uiso calc R 1 H
C30 -0.0283(3) -0.4362(2) 0.08815(18) 0.0346(6) Uani d . 1 C
H30A 0.0530 -0.4293 0.0695 0.052 Uiso calc R 1 H
H30B -0.0962 -0.5180 0.0749 0.052 Uiso calc R 1 H
H30C -0.0052 -0.4143 0.1506 0.052 Uiso calc R 1 H
H49 1.408(3) 0.729(2) 0.5344(16) 0.018(6) Uiso d . 1 H
H50 -0.192(3) 0.223(2) -0.0920(16) 0.021(6) Uiso d . 1 H
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N2 Ni1 N2 2_766 . 180.0
N2 Ni1 N5 2_766 . 87.27(11)
N2 Ni1 N5 . . 92.73(11)
N2 Ni1 N5 2_766 2_766 92.73(11)
N2 Ni1 N5 . 2_766 87.27(11)
N5 Ni1 N5 . 2_766 180.0000(10)
N2 Ni1 N3 2_766 . 90.58(13)
N2 Ni1 N3 . . 89.42(13)
N5 Ni1 N3 . . 91.8(3)
N5 Ni1 N3 2_766 . 88.2(3)
N2 Ni1 N3 2_766 2_766 89.42(13)
N2 Ni1 N3 . 2_766 90.58(13)
N5 Ni1 N3 . 2_766 88.2(3)
N5 Ni1 N3 2_766 2_766 91.8(3)
N3 Ni1 N3 . 2_766 180.0000(10)
N8 Ni2 N8 2 . 180.00(10)
N8 Ni2 N11 2 2 92.46(15)
N8 Ni2 N11 . 2 87.54(15)
N8 Ni2 N11 2 . 87.54(15)
N8 Ni2 N11 . . 92.46(15)
N11 Ni2 N11 2 . 180.00(11)
N8 Ni2 N9 2 2 93.1(2)
N8 Ni2 N9 . 2 86.9(2)
N11 Ni2 N9 2 2 88.74(11)
N11 Ni2 N9 . 2 91.26(11)
N8 Ni2 N9 2 . 86.9(2)
N8 Ni2 N9 . . 93.1(2)
N11 Ni2 N9 2 . 91.26(11)
N11 Ni2 N9 . . 88.74(11)
N9 Ni2 N9 2 . 180.00(12)
C3 N1 N2 . . 110.2(2)
C3 N1 B1 . 2_766 129.7(3)
N2 N1 B1 . 2_766 120.0(3)
C1 N2 N1 . . 107.3(3)
C1 N2 Ni1 . . 135.5(2)
N1 N2 Ni1 . . 116.44(15)
C8 N3 N4 . . 107.0(2)
C8 N3 Ni1 . . 136.50(19)
N4 N3 Ni1 . . 116.5(2)
C6 N4 N3 . . 110.7(3)
C6 N4 B1 . 2_766 129.7(2)
N3 N4 B1 . 2_766 119.6(2)
C11 N5 N6 . . 107.5(2)
C11 N5 Ni1 . . 135.8(2)
N6 N5 Ni1 . . 116.6(2)
C13 N6 N5 . . 110.3(3)
C13 N6 B1 . . 129.6(3)
N5 N6 B1 . . 120.1(2)
C16 N7 N8 . . 110.0(2)
C16 N7 B2 . . 129.5(2)
N8 N7 B2 . . 120.5(2)
C18 N8 N7 . . 107.3(2)
C18 N8 Ni2 . . 135.61(19)
N7 N8 Ni2 . . 116.40(19)
C23 N9 N10 . . 106.6(2)
C23 N9 Ni2 . . 136.2(2)
N10 N9 Ni2 . . 116.85(17)
C21 N10 N9 . . 110.8(2)
C21 N10 B2 . 2 129.2(2)
N9 N10 B2 . 2 119.5(2)
C26 N11 N12 . . 107.1(3)
C26 N11 Ni2 . . 135.64(18)
N12 N11 Ni2 . . 116.1(2)
C28 N12 N11 . . 110.3(3)
C28 N12 B2 . 2 129.7(2)
N11 N12 B2 . 2 119.9(3)
N1 B1 N4 2_766 2_766 108.1(2)
N1 B1 N6 2_766 . 109.8(2)
N4 B1 N6 2_766 . 108.6(3)
N1 B1 H49 2_766 . 110.5(13)
N4 B1 H49 2_766 . 110.3(13)
N6 B1 H49 . . 109.5(14)
N7 B2 N12 . 2 109.3(2)
N7 B2 N10 . 2 110.3(3)
N12 B2 N10 2 2 107.4(2)
N7 B2 H50 . . 109.6(14)
N12 B2 H50 2 . 109.6(14)
N10 B2 H50 2 . 110.6(14)
N2 C1 C2 . . 108.2(3)
N2 C1 C4 . . 123.7(3)
C2 C1 C4 . . 128.0(3)
C3 C2 C1 . . 108.1(3)
C3 C2 Cl1 . . 125.7(2)
C1 C2 Cl1 . . 126.2(3)
N1 C3 C2 . . 106.2(3)
N1 C3 C5 . . 124.2(3)
C2 C3 C5 . . 129.5(3)
C1 C4 H4B . . 109.5
C1 C4 H4C . . 109.5
H4B C4 H4C . . 109.5
C1 C4 H4D . . 109.5
H4B C4 H4D . . 109.5
H4C C4 H4D . . 109.5
C3 C5 H5A . . 109.5
C3 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
C3 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
N4 C6 C7 . . 106.0(3)
N4 C6 C9 . . 124.2(3)
C7 C6 C9 . . 129.8(3)
C6 C7 C8 . . 108.0(3)
C6 C7 Cl2 . . 126.1(3)
C8 C7 Cl2 . . 125.9(2)
N3 C8 C7 . . 108.3(2)
N3 C8 C10 . . 124.4(3)
C7 C8 C10 . . 127.2(3)
C6 C9 H9A . . 109.5
C6 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C6 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
C8 C10 H10B . . 109.5
C8 C10 H10C . . 109.5
H10B C10 H10C . . 109.5
C8 C10 H10D . . 109.5
H10B C10 H10D . . 109.5
H10C C10 H10D . . 109.5
N5 C11 C12 . . 108.3(3)
N5 C11 C14 . . 123.9(3)
C12 C11 C14 . . 127.7(3)
C13 C12 C11 . . 107.7(3)
C13 C12 Cl3 . . 126.1(3)
C11 C12 Cl3 . . 126.3(2)
N6 C13 C12 . . 106.2(3)
N6 C13 C15 . . 124.5(3)
C12 C13 C15 . . 129.3(3)
C11 C14 H14A . . 109.5
C11 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
C11 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
C13 C15 H15A . . 109.5
C13 C15 H15B . . 109.5
H15A C15 H15B . . 109.5
C13 C15 H15C . . 109.5
H15A C15 H15C . . 109.5
H15B C15 H15C . . 109.5
N7 C16 C17 . . 106.6(3)
N7 C16 C19 . . 124.5(3)
C17 C16 C19 . . 128.9(3)
C16 C17 C18 . . 107.7(3)
C16 C17 Cl4 . . 126.2(2)
C18 C17 Cl4 . . 126.1(3)
N8 C18 C17 . . 108.3(3)
N8 C18 C20 . . 124.5(3)
C17 C18 C20 . . 127.1(3)
C16 C19 H19A . . 109.5
C16 C19 H19B . . 109.5
H19A C19 H19B . . 109.5
C16 C19 H19C . . 109.5
H19A C19 H19C . . 109.5
H19B C19 H19C . . 109.5
C18 C20 H20A . . 109.5
C18 C20 H20B . . 109.5
H20A C20 H20B . . 109.5
C18 C20 H20C . . 109.5
H20A C20 H20C . . 109.5
H20B C20 H20C . . 109.5
N10 C21 C22 . . 106.4(2)
N10 C21 C24 . . 124.1(2)
C22 C21 C24 . . 129.6(3)
C21 C22 C23 . . 107.7(3)
C21 C22 Cl5 . . 125.9(2)
C23 C22 Cl5 . . 126.4(2)
N9 C23 C22 . . 108.5(3)
N9 C23 C25 . . 123.9(2)
C22 C23 C25 . . 127.6(3)
C21 C24 H24A . . 109.5
C21 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
C21 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
C23 C25 H25A . . 109.5
C23 C25 H25B . . 109.5
H25A C25 H25B . . 109.5
C23 C25 H25C . . 109.5
H25A C25 H25C . . 109.5
H25B C25 H25C . . 109.5
N11 C26 C27 . . 108.6(3)
N11 C26 C29 . . 124.2(3)
C27 C26 C29 . . 127.2(3)
C28 C27 C26 . . 107.4(2)
C28 C27 Cl6 . . 125.6(2)
C26 C27 Cl6 . . 126.9(3)
N12 C28 C27 . . 106.5(2)
N12 C28 C30 . . 124.0(3)
C27 C28 C30 . . 129.4(3)
C26 C29 H29A . . 109.5
C26 C29 H29B . . 109.5
H29A C29 H29B . . 109.5
C26 C29 H29C . . 109.5
H29A C29 H29C . . 109.5
H29B C29 H29C . . 109.5
C28 C30 H30A . . 109.5
C28 C30 H30B . . 109.5
H30A C30 H30B . . 109.5
C28 C30 H30C . . 109.5
H30A C30 H30C . . 109.5
H30B C30 H30C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 N2 2_766 2.086(5)
Ni1 N2 . 2.086(5)
Ni1 N5 . 2.091(5)
Ni1 N5 2_766 2.091(5)
Ni1 N3 . 2.109(5)
Ni1 N3 2_766 2.109(5)
Ni2 N8 2 2.093(6)
Ni2 N8 . 2.093(6)
Ni2 N11 2 2.122(5)
Ni2 N11 . 2.122(5)
Ni2 N9 2 2.123(5)
Ni2 N9 . 2.123(5)
Cl1 C2 . 1.726(4)
Cl2 C7 . 1.722(4)
Cl3 C12 . 1.722(5)
Cl4 C17 . 1.722(5)
Cl5 C22 . 1.725(5)
Cl6 C27 . 1.722(4)
N1 C3 . 1.357(4)
N1 N2 . 1.374(5)
N1 B1 2_766 1.544(5)
N2 C1 . 1.340(4)
N3 C8 . 1.336(4)
N3 N4 . 1.374(5)
N4 C6 . 1.350(4)
N4 B1 2_766 1.545(4)
N5 C11 . 1.335(4)
N5 N6 . 1.369(5)
N6 C13 . 1.354(4)
N6 B1 . 1.545(5)
N7 C16 . 1.352(4)
N7 N8 . 1.377(4)
N7 B2 . 1.536(5)
N8 C18 . 1.333(4)
N9 C23 . 1.341(4)
N9 N10 . 1.375(4)
N10 C21 . 1.346(5)
N10 B2 2 1.543(5)
N11 C26 . 1.335(5)
N11 N12 . 1.376(4)
N12 C28 . 1.348(4)
N12 B2 2 1.538(6)
B1 N1 2_766 1.544(5)
B1 N4 2_766 1.545(4)
B1 H49 . 1.06(3)
B2 N12 2 1.538(6)
B2 N10 2 1.543(5)
B2 H50 . 1.07(2)
C1 C2 . 1.392(5)
C1 C4 . 1.496(6)
C2 C3 . 1.375(6)
C3 C5 . 1.483(6)
C4 H4B . 0.9800
C4 H4C . 0.9800
C4 H4D . 0.9800
C5 H5A . 0.9800
C5 H5B . 0.9800
C5 H5C . 0.9800
C6 C7 . 1.374(4)
C6 C9 . 1.492(6)
C7 C8 . 1.397(6)
C8 C10 . 1.491(5)
C9 H9A . 0.9800
C9 H9B . 0.9800
C9 H9C . 0.9800
C10 H10B . 0.9800
C10 H10C . 0.9800
C10 H10D . 0.9800
C11 C12 . 1.396(5)
C11 C14 . 1.498(5)
C12 C13 . 1.380(5)
C13 C15 . 1.495(6)
C14 H14A . 0.9800
C14 H14B . 0.9800
C14 H14C . 0.9800
C15 H15A . 0.9800
C15 H15B . 0.9800
C15 H15C . 0.9800
C16 C17 . 1.368(5)
C16 C19 . 1.494(5)
C17 C18 . 1.401(5)
C18 C20 . 1.493(5)
C19 H19A . 0.9800
C19 H19B . 0.9800
C19 H19C . 0.9800
C20 H20A . 0.9800
C20 H20B . 0.9800
C20 H20C . 0.9800
C21 C22 . 1.374(4)
C21 C24 . 1.498(4)
C22 C23 . 1.397(4)
C23 C25 . 1.490(4)
C24 H24A . 0.9800
C24 H24B . 0.9800
C24 H24C . 0.9800
C25 H25A . 0.9800
C25 H25B . 0.9800
C25 H25C . 0.9800
C26 C27 . 1.397(4)
C26 C29 . 1.491(5)
C27 C28 . 1.378(6)
C28 C30 . 1.490(4)
C29 H29A . 0.9800
C29 H29B . 0.9800
C29 H29C . 0.9800
C30 H30A . 0.9800
C30 H30B . 0.9800
C30 H30C . 0.9800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139068115
