#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/96/4329620.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_4329620
loop_
_publ_author_name
'Tapash Deb'
'Gregory T. Rohde'
'Victor G. Young'
'Michael P. Jensen'
_publ_section_title
;
 Aerobic and Hydrolytic Decomposition of Pseudotetrahedral Nickel
 Phenolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7257
_journal_page_last               7270
_journal_paper_doi               10.1021/ic300551z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C60 H54 B2 N12 Ni2 O2'
_chemical_formula_sum            'C60 H54 B2 N12 Ni2 O2'
_chemical_formula_weight         1114.19
_chemical_name_common            11088a
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6818(18)
_cell_length_b                   19.6818(18)
_cell_length_c                   13.5412(12)
_cell_measurement_reflns_used    2794
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      2.56
_cell_volume                     5245.5(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            60638
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.9264
_exptl_absorpt_correction_T_min  0.7215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008/1)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0389
_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)+(0.0496P)²+4.9092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                4145
_reflns_number_total             5365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300551z_si_001_3.cif
_cod_data_source_block           11088a_2
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4329620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'
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
Ni1 Ni 0.577271(15) 0.511101(15) 0.52010(2) 0.02981(11) Uani 1 1 d .
B1 B 0.72151(14) 0.55055(15) 0.5821(2) 0.0334(6) Uani 1 1 d .
H1A H 0.7740 0.5658 0.6051 0.040 Uiso 1 1 calc R
N1 N 0.69845(10) 0.59389(11) 0.49421(15) 0.0340(5) Uani 1 1 d .
N2 N 0.63312(10) 0.58616(11) 0.46239(15) 0.0351(5) Uani 1 1 d .
N3 N 0.67173(10) 0.56161(10) 0.66798(15) 0.0335(5) Uani 1 1 d .
N4 N 0.60518(10) 0.54157(10) 0.65940(15) 0.0331(4) Uani 1 1 d .
N5 N 0.72122(10) 0.47547(10) 0.54978(15) 0.0327(4) Uani 1 1 d .
N6 N 0.66330(10) 0.44538(11) 0.51116(15) 0.0333(5) Uani 1 1 d .
C1 C 0.73002(13) 0.64159(13) 0.4399(2) 0.0363(6) Uani 1 1 d .
C2 C 0.68386(13) 0.66501(13) 0.3718(2) 0.0397(6) Uani 1 1 d .
H2A H 0.6916 0.6986 0.3226 0.048 Uiso 1 1 calc R
C3 C 0.62341(12) 0.62999(12) 0.38871(18) 0.0338(5) Uani 1 1 d .
C4 C 0.80230(14) 0.66014(16) 0.4574(2) 0.0502(7) Uani 1 1 d .
H4A H 0.8069 0.6807 0.5230 0.075 Uiso 1 1 calc R
H4B H 0.8171 0.6927 0.4070 0.075 Uiso 1 1 calc R
H4C H 0.8306 0.6192 0.4536 0.075 Uiso 1 1 calc R
C5 C 0.55730(13) 0.63722(13) 0.33996(18) 0.0358(6) Uani 1 1 d .
C6 C 0.55278(14) 0.68298(14) 0.2626(2) 0.0415(6) Uani 1 1 d .
H6A H 0.5923 0.7075 0.2441 0.050 Uiso 1 1 calc R
C7 C 0.49323(15) 0.69458(14) 0.2113(2) 0.0430(6) Uani 1 1 d .
H7A H 0.4919 0.7259 0.1580 0.052 Uiso 1 1 calc R
C8 C 0.43614(15) 0.65959(14) 0.2395(2) 0.0434(6) Uani 1 1 d .
H8A H 0.3945 0.6672 0.2057 0.052 Uiso 1 1 calc R
C9 C 0.43819(14) 0.61330(14) 0.3165(2) 0.0420(6) Uani 1 1 d .
H9A H 0.3978 0.5900 0.3345 0.050 Uiso 1 1 calc R
C10 C 0.49820(13) 0.59989(13) 0.36859(19) 0.0375(6) Uani 1 1 d .
O1 O 0.49796(9) 0.55367(9) 0.44493(13) 0.0376(4) Uani 1 1 d .
C11 C 0.68435(13) 0.58237(13) 0.76128(19) 0.0360(6) Uani 1 1 d .
C12 C 0.62512(13) 0.57491(13) 0.8143(2) 0.0384(6) Uani 1 1 d .
H12A H 0.6185 0.5852 0.8822 0.046 Uiso 1 1 calc R
C13 C 0.57672(12) 0.54925(12) 0.74855(18) 0.0333(5) Uani 1 1 d .
C14 C 0.75194(14) 0.60848(16) 0.7938(2) 0.0491(7) Uani 1 1 d .
H14A H 0.7863 0.5729 0.7853 0.074 Uiso 1 1 calc R
H14B H 0.7496 0.6216 0.8635 0.074 Uiso 1 1 calc R
H14C H 0.7643 0.6481 0.7539 0.074 Uiso 1 1 calc R
C15 C 0.50632(13) 0.52994(13) 0.77218(18) 0.0341(5) Uani 1 1 d .
C16 C 0.49392(14) 0.49349(13) 0.85834(19) 0.0376(6) Uani 1 1 d .
H16A H 0.5307 0.4811 0.9000 0.045 Uiso 1 1 calc R
C17 C 0.42849(15) 0.47520(14) 0.8838(2) 0.0437(7) Uani 1 1 d .
H17A H 0.4206 0.4505 0.9430 0.052 Uiso 1 1 calc R
C18 C 0.37453(15) 0.49257(14) 0.8238(2) 0.0442(6) Uani 1 1 d .
H18A H 0.3297 0.4794 0.8411 0.053 Uiso 1 1 calc R
C19 C 0.38605(14) 0.52911(14) 0.7388(2) 0.0442(6) Uani 1 1 d .
H19A H 0.3489 0.5413 0.6976 0.053 Uiso 1 1 calc R
C20 C 0.45159(13) 0.54830(13) 0.7130(2) 0.0386(6) Uani 1 1 d .
H20A H 0.4591 0.5741 0.6546 0.046 Uiso 1 1 calc R
C21 C 0.77492(13) 0.43379(13) 0.53940(19) 0.0372(6) Uani 1 1 d .
C22 C 0.75315(14) 0.37555(14) 0.4936(2) 0.0406(6) Uani 1 1 d .
H22A H 0.7799 0.3371 0.4766 0.049 Uiso 1 1 calc R
C23 C 0.68376(13) 0.38428(13) 0.47723(18) 0.0347(5) Uani 1 1 d .
C24 C 0.84491(14) 0.45165(16) 0.5717(3) 0.0523(8) Uani 1 1 d .
H24A H 0.8622 0.4890 0.5310 0.079 Uiso 1 1 calc R
H24B H 0.8746 0.4120 0.5643 0.079 Uiso 1 1 calc R
H24C H 0.8441 0.4657 0.6411 0.079 Uiso 1 1 calc R
C25 C 0.64225(13) 0.33277(13) 0.4246(2) 0.0393(6) Uani 1 1 d .
C26 C 0.66721(16) 0.30857(15) 0.3343(2) 0.0497(7) Uani 1 1 d .
H26A H 0.7070 0.3282 0.3068 0.060 Uiso 1 1 calc R
C27 C 0.63477(17) 0.25657(16) 0.2848(2) 0.0546(8) Uani 1 1 d .
H27A H 0.6516 0.2414 0.2228 0.066 Uiso 1 1 calc R
C28 C 0.57853(17) 0.22703(17) 0.3248(3) 0.0625(9) Uani 1 1 d .
H28A H 0.5566 0.1908 0.2911 0.075 Uiso 1 1 calc R
C29 C 0.55320(18) 0.24948(19) 0.4141(3) 0.0706(11) Uani 1 1 d .
H29A H 0.5141 0.2286 0.4418 0.085 Uiso 1 1 calc R
C30 C 0.58503(16) 0.30277(17) 0.4635(3) 0.0565(8) Uani 1 1 d .
H30A H 0.5671 0.3185 0.5245 0.068 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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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
N2 Ni1 O1 164.81(8) . 5_666
N2 Ni1 O1 85.55(8) . .
O1 Ni1 O1 79.32(8) 5_666 .
N2 Ni1 N4 89.78(8) . .
O1 Ni1 N4 99.54(8) 5_666 .
O1 Ni1 N4 122.82(8) . .
N2 Ni1 N6 89.40(8) . .
O1 Ni1 N6 102.32(7) 5_666 .
O1 Ni1 N6 145.73(8) . .
N4 Ni1 N6 90.97(8) . .
N1 B1 N3 108.7(2) . .
N1 B1 N5 108.2(2) . .
N3 B1 N5 110.4(2) . .
N1 B1 H1A 109.9 . .
N3 B1 H1A 109.9 . .
N5 B1 H1A 109.9 . .
C1 N1 N2 109.9(2) . .
C1 N1 B1 132.5(2) . .
N2 N1 B1 117.52(19) . .
C3 N2 N1 107.4(2) . .
C3 N2 Ni1 133.76(17) . .
N1 N2 Ni1 118.48(15) . .
C11 N3 N4 110.0(2) . .
C11 N3 B1 129.3(2) . .
N4 N3 B1 120.25(19) . .
C13 N4 N3 106.88(19) . .
C13 N4 Ni1 138.48(17) . .
N3 N4 Ni1 114.63(15) . .
C21 N5 N6 110.2(2) . .
C21 N5 B1 127.7(2) . .
N6 N5 B1 121.30(19) . .
C23 N6 N5 105.3(2) . .
C23 N6 Ni1 142.80(17) . .
N5 N6 Ni1 111.83(15) . .
N1 C1 C2 107.2(2) . .
N1 C1 C4 121.8(2) . .
C2 C1 C4 131.0(2) . .
C1 C2 C3 106.7(2) . .
C1 C2 H2A 126.6 . .
C3 C2 H2A 126.6 . .
N2 C3 C2 108.7(2) . .
N2 C3 C5 121.8(2) . .
C2 C3 C5 129.4(2) . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 C10 119.2(2) . .
C6 C5 C3 117.5(2) . .
C10 C5 C3 123.4(2) . .
C7 C6 C5 122.9(3) . .
C7 C6 H6A 118.6 . .
C5 C6 H6A 118.6 . .
C8 C7 C6 118.1(3) . .
C8 C7 H7A 120.9 . .
C6 C7 H7A 120.9 . .
C7 C8 C9 121.1(3) . .
C7 C8 H8A 119.5 . .
C9 C8 H8A 119.5 . .
C8 C9 C10 121.8(3) . .
C8 C9 H9A 119.1 . .
C10 C9 H9A 119.1 . .
O1 C10 C9 120.0(2) . .
O1 C10 C5 123.1(2) . .
C9 C10 C5 116.9(2) . .
C10 O1 Ni1 126.75(15) . 5_666
C10 O1 Ni1 129.96(15) . .
Ni1 O1 Ni1 100.68(8) 5_666 .
N3 C11 C12 107.5(2) . .
N3 C11 C14 122.9(2) . .
C12 C11 C14 129.6(2) . .
C11 C12 C13 106.4(2) . .
C11 C12 H12A 126.8 . .
C13 C12 H12A 126.8 . .
N4 C13 C12 109.3(2) . .
N4 C13 C15 124.1(2) . .
C12 C13 C15 126.6(2) . .
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 . .
C20 C15 C16 118.8(2) . .
C20 C15 C13 122.5(2) . .
C16 C15 C13 118.7(2) . .
C17 C16 C15 120.5(2) . .
C17 C16 H16A 119.7 . .
C15 C16 H16A 119.7 . .
C18 C17 C16 120.4(3) . .
C18 C17 H17A 119.8 . .
C16 C17 H17A 119.8 . .
C19 C18 C17 119.7(3) . .
C19 C18 H18A 120.2 . .
C17 C18 H18A 120.2 . .
C18 C19 C20 120.4(3) . .
C18 C19 H19A 119.8 . .
C20 C19 H19A 119.8 . .
C19 C20 C15 120.2(3) . .
C19 C20 H20A 119.9 . .
C15 C20 H20A 119.9 . .
N5 C21 C22 108.1(2) . .
N5 C21 C24 123.5(2) . .
C22 C21 C24 128.3(3) . .
C21 C22 C23 106.0(2) . .
C21 C22 H22A 127.0 . .
C23 C22 H22A 127.0 . .
N6 C23 C22 110.4(2) . .
N6 C23 C25 127.5(2) . .
C22 C23 C25 122.1(2) . .
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 . .
C30 C25 C26 118.4(3) . .
C30 C25 C23 124.0(3) . .
C26 C25 C23 117.3(2) . .
C27 C26 C25 120.9(3) . .
C27 C26 H26A 119.5 . .
C25 C26 H26A 119.5 . .
C28 C27 C26 119.9(3) . .
C28 C27 H27A 120.1 . .
C26 C27 H27A 120.1 . .
C27 C28 C29 120.4(3) . .
C27 C28 H28A 119.8 . .
C29 C28 H28A 119.8 . .
C28 C29 C30 119.9(3) . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C25 C30 C29 120.5(3) . .
C25 C30 H30A 119.8 . .
C29 C30 H30A 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N2 2.000(2) .
Ni1 O1 2.0104(17) 5_666
Ni1 O1 2.0432(17) .
Ni1 N4 2.054(2) .
Ni1 N6 2.134(2) .
B1 N1 1.533(3) .
B1 N3 1.536(3) .
B1 N5 1.541(3) .
B1 H1A 1.1200 .
N1 C1 1.345(3) .
N1 N2 1.364(3) .
N2 C3 1.333(3) .
N3 C11 1.351(3) .
N3 N4 1.373(3) .
N4 C13 1.339(3) .
N5 C21 1.345(3) .
N5 N6 1.387(3) .
N6 C23 1.349(3) .
C1 C2 1.375(4) .
C1 C4 1.488(4) .
C2 C3 1.394(4) .
C2 H2A 0.9500 .
C3 C5 1.466(3) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.384(4) .
C5 C10 1.429(4) .
C6 C7 1.382(4) .
C6 H6A 0.9500 .
C7 C8 1.372(4) .
C7 H7A 0.9500 .
C8 C9 1.385(4) .
C8 H8A 0.9500 .
C9 C10 1.401(4) .
C9 H9A 0.9500 .
C10 O1 1.377(3) .
O1 Ni1 2.0104(17) 5_666
C11 C12 1.377(4) .
C11 C14 1.493(4) .
C12 C13 1.399(3) .
C12 H12A 0.9500 .
C13 C15 1.472(3) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C20 1.391(4) .
C15 C16 1.391(4) .
C16 C17 1.381(4) .
C16 H16A 0.9500 .
C17 C18 1.380(4) .
C17 H17A 0.9500 .
C18 C19 1.376(4) .
C18 H18A 0.9500 .
C19 C20 1.389(4) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C22 1.372(4) .
C21 C24 1.488(4) .
C22 C23 1.394(4) .
C22 H22A 0.9500 .
C23 C25 1.484(3) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C30 1.377(4) .
C25 C26 1.401(4) .
C26 C27 1.380(4) .
C26 H26A 0.9500 .
C27 C28 1.363(5) .
C27 H27A 0.9500 .
C28 C29 1.380(5) .
C28 H28A 0.9500 .
C29 C30 1.393(4) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 B1 N1 C1 124.3(3) . .
N5 B1 N1 C1 -115.8(3) . .
N3 B1 N1 N2 -54.0(3) . .
N5 B1 N1 N2 65.9(3) . .
C1 N1 N2 C3 -0.9(3) . .
B1 N1 N2 C3 177.7(2) . .
C1 N1 N2 Ni1 173.27(17) . .
B1 N1 N2 Ni1 -8.1(3) . .
O1 Ni1 N2 C3 -10.1(5) 5_666 .
O1 Ni1 N2 C3 -15.4(2) . .
N4 Ni1 N2 C3 -138.3(2) . .
N6 Ni1 N2 C3 130.7(2) . .
O1 Ni1 N2 N1 177.5(2) 5_666 .
O1 Ni1 N2 N1 172.31(18) . .
N4 Ni1 N2 N1 49.35(18) . .
N6 Ni1 N2 N1 -41.62(18) . .
N1 B1 N3 C11 -124.0(3) . .
N5 B1 N3 C11 117.6(3) . .
N1 B1 N3 N4 64.7(3) . .
N5 B1 N3 N4 -53.8(3) . .
C11 N3 N4 C13 -0.8(3) . .
B1 N3 N4 C13 172.1(2) . .
C11 N3 N4 Ni1 178.29(16) . .
B1 N3 N4 Ni1 -8.9(3) . .
N2 Ni1 N4 C13 139.2(3) . .
O1 Ni1 N4 C13 -28.8(3) 5_666 .
O1 Ni1 N4 C13 54.6(3) . .
N6 Ni1 N4 C13 -131.4(3) . .
N2 Ni1 N4 N3 -39.46(17) . .
O1 Ni1 N4 N3 152.59(15) 5_666 .
O1 Ni1 N4 N3 -124.02(15) . .
N6 Ni1 N4 N3 49.93(16) . .
N1 B1 N5 C21 113.5(3) . .
N3 B1 N5 C21 -127.7(3) . .
N1 B1 N5 N6 -55.5(3) . .
N3 B1 N5 N6 63.3(3) . .
C21 N5 N6 C23 0.0(3) . .
B1 N5 N6 C23 170.7(2) . .
C21 N5 N6 Ni1 -177.56(16) . .
B1 N5 N6 Ni1 -6.8(3) . .
N2 Ni1 N6 C23 -127.7(3) . .
O1 Ni1 N6 C23 42.6(3) 5_666 .
O1 Ni1 N6 C23 -46.5(3) . .
N4 Ni1 N6 C23 142.5(3) . .
N2 Ni1 N6 N5 48.43(16) . .
O1 Ni1 N6 N5 -141.32(15) 5_666 .
O1 Ni1 N6 N5 129.62(15) . .
N4 Ni1 N6 N5 -41.33(16) . .
N2 N1 C1 C2 0.0(3) . .
B1 N1 C1 C2 -178.3(3) . .
N2 N1 C1 C4 -179.3(2) . .
B1 N1 C1 C4 2.4(4) . .
N1 C1 C2 C3 0.8(3) . .
C4 C1 C2 C3 180.0(3) . .
N1 N2 C3 C2 1.4(3) . .
Ni1 N2 C3 C2 -171.51(19) . .
N1 N2 C3 C5 -177.3(2) . .
Ni1 N2 C3 C5 9.8(4) . .
C1 C2 C3 N2 -1.4(3) . .
C1 C2 C3 C5 177.2(2) . .
N2 C3 C5 C6 -178.5(2) . .
C2 C3 C5 C6 3.0(4) . .
N2 C3 C5 C10 1.7(4) . .
C2 C3 C5 C10 -176.7(3) . .
C10 C5 C6 C7 0.1(4) . .
C3 C5 C6 C7 -179.6(2) . .
C5 C6 C7 C8 0.8(4) . .
C6 C7 C8 C9 -0.8(4) . .
C7 C8 C9 C10 -0.3(4) . .
C8 C9 C10 O1 179.7(2) . .
C8 C9 C10 C5 1.2(4) . .
C6 C5 C10 O1 -179.6(2) . .
C3 C5 C10 O1 0.1(4) . .
C6 C5 C10 C9 -1.1(4) . .
C3 C5 C10 C9 178.6(2) . .
C9 C10 O1 Ni1 10.8(3) . 5_666
C5 C10 O1 Ni1 -170.71(18) . 5_666
C9 C10 O1 Ni1 168.84(18) . .
C5 C10 O1 Ni1 -12.7(4) . .
N2 Ni1 O1 C10 16.4(2) . .
O1 Ni1 O1 C10 -162.2(2) 5_666 .
N4 Ni1 O1 C10 103.2(2) . .
N6 Ni1 O1 C10 -66.0(2) . .
N2 Ni1 O1 Ni1 178.61(9) . 5_666
O1 Ni1 O1 Ni1 0.0 5_666 5_666
N4 Ni1 O1 Ni1 -94.54(10) . 5_666
N6 Ni1 O1 Ni1 96.24(13) . 5_666
N4 N3 C11 C12 0.7(3) . .
B1 N3 C11 C12 -171.3(2) . .
N4 N3 C11 C14 -178.9(2) . .
B1 N3 C11 C14 9.1(4) . .
N3 C11 C12 C13 -0.3(3) . .
C14 C11 C12 C13 179.2(3) . .
N3 N4 C13 C12 0.5(3) . .
Ni1 N4 C13 C12 -178.16(19) . .
N3 N4 C13 C15 -176.7(2) . .
Ni1 N4 C13 C15 4.6(4) . .
C11 C12 C13 N4 -0.1(3) . .
C11 C12 C13 C15 177.0(2) . .
N4 C13 C15 C20 -48.0(4) . .
C12 C13 C15 C20 135.2(3) . .
N4 C13 C15 C16 133.7(3) . .
C12 C13 C15 C16 -43.0(4) . .
C20 C15 C16 C17 0.8(4) . .
C13 C15 C16 C17 179.1(2) . .
C15 C16 C17 C18 0.3(4) . .
C16 C17 C18 C19 -0.9(4) . .
C17 C18 C19 C20 0.3(4) . .
C18 C19 C20 C15 0.9(4) . .
C16 C15 C20 C19 -1.4(4) . .
C13 C15 C20 C19 -179.7(2) . .
N6 N5 C21 C22 0.1(3) . .
B1 N5 C21 C22 -169.9(2) . .
N6 N5 C21 C24 178.9(2) . .
B1 N5 C21 C24 8.9(4) . .
N5 C21 C22 C23 -0.1(3) . .
C24 C21 C22 C23 -178.8(3) . .
N5 N6 C23 C22 -0.1(3) . .
Ni1 N6 C23 C22 176.2(2) . .
N5 N6 C23 C25 -177.0(2) . .
Ni1 N6 C23 C25 -0.7(5) . .
C21 C22 C23 N6 0.1(3) . .
C21 C22 C23 C25 177.2(2) . .
N6 C23 C25 C30 -59.6(4) . .
C22 C23 C25 C30 123.8(3) . .
N6 C23 C25 C26 127.2(3) . .
C22 C23 C25 C26 -49.4(4) . .
C30 C25 C26 C27 0.9(4) . .
C23 C25 C26 C27 174.5(3) . .
C25 C26 C27 C28 -1.5(5) . .
C26 C27 C28 C29 0.9(5) . .
C27 C28 C29 C30 0.2(6) . .
C26 C25 C30 C29 0.3(5) . .
C23 C25 C30 C29 -172.8(3) . .
C28 C29 C30 C25 -0.9(6) . .
loop_
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1 PubChem 139137456
