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#$Date: 2025-08-18 18:33:07 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/03/1540398.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_1540398
loop_
_publ_author_name
'Mlateček, Martin'
'Dostál, Libor'
'R°užičková, Zdeňka'
'Honzíček, Jan'
'Holubová, Jana'
'Erben, Milan'
_publ_section_title
;
 The first scorpionate ligand based on diazaphosphole.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20242
_journal_page_last               20253
_journal_paper_doi               10.1039/c5dt03589a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H22 B2 N12 Ni P6, 2(C7 H8)'
_chemical_formula_sum            'C38 H38 B2 N12 Ni P6'
_chemical_formula_weight         928.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-15 deposited with the CCDC.
2015-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.977(6)
_cell_angle_beta                 99.368(4)
_cell_angle_gamma                112.091(5)
_cell_formula_units_Z            2
_cell_length_a                   11.0910(5)
_cell_length_b                   13.6971(10)
_cell_length_c                   15.7350(9)
_cell_measurement_reflns_used    36813
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2177.3(2)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36709
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.197
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         9891
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0237P)²+3.4153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7606
_reflns_number_total             9891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03589a1.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 1540394--1540403.cif.'
_cod_database_code               1540398
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.0000 0.0000 0.0000 0.01924(11) Uani 1 2 d S . P
Ni2 Ni 0.0000 0.5000 0.5000 0.01578(11) Uani 1 2 d S . P
P1 P -0.02639(8) 0.00648(7) 0.29062(5) 0.02846(17) Uani 1 1 d . . .
P5 P 0.03178(8) 0.37384(6) 0.23353(5) 0.02800(17) Uani 1 1 d . . .
P4 P -0.24096(7) 0.15562(6) 0.55158(5) 0.02459(16) Uani 1 1 d . . .
P6 P 0.40548(8) 0.55594(6) 0.66955(5) 0.02903(18) Uani 1 1 d . . .
P3 P 0.29231(9) -0.16406(8) -0.01265(6) 0.0387(2) Uani 1 1 d . . .
P2 P 0.26254(9) 0.35349(6) 0.06059(6) 0.0360(2) Uani 1 1 d . . .
C7 C 0.4028(3) 0.0975(2) 0.20671(17) 0.0215(6) Uani 1 1 d . . .
N9 N 0.0503(2) 0.44505(17) 0.39233(14) 0.0196(5) Uani 1 1 d . . .
N2 N 0.1391(2) 0.03046(17) 0.18692(14) 0.0188(5) Uani 1 1 d . . .
N7 N -0.0734(2) 0.34402(17) 0.53194(14) 0.0198(5) Uani 1 1 d . . .
N8 N -0.0133(2) 0.27630(17) 0.51837(14) 0.0181(4) Uani 1 1 d . . .
N11 N 0.1793(2) 0.50836(17) 0.56555(14) 0.0205(5) Uani 1 1 d . . .
N12 N 0.2154(2) 0.42516(17) 0.55510(14) 0.0179(4) Uani 1 1 d . . .
N10 N 0.0932(2) 0.36363(17) 0.39835(14) 0.0182(4) Uani 1 1 d . . .
N3 N 0.1524(2) 0.14852(18) 0.02643(14) 0.0222(5) Uani 1 1 d . . .
C2 C 0.1324(3) 0.0454(2) 0.27007(17) 0.0234(6) Uani 1 1 d . . .
H2 H 0.2070 0.0742 0.3132 0.028 Uiso 1 1 d R U .
N6 N 0.2501(2) -0.01970(18) 0.07254(14) 0.0217(5) Uani 1 1 d . . .
N4 N 0.2524(2) 0.16668(18) 0.09561(14) 0.0219(5) Uani 1 1 d . . .
C14 C -0.0899(3) 0.1748(2) 0.52402(17) 0.0214(6) Uani 1 1 d . . .
H14 H -0.0635 0.1194 0.5139 0.026 Uiso 1 1 d R U .
C8 C 0.4156(3) 0.0419(2) 0.27903(18) 0.0242(6) Uani 1 1 d . . .
H8 H 0.3400 -0.0076 0.2944 0.029 Uiso 1 1 d R U .
C18 C 0.3314(3) 0.4382(2) 0.60533(18) 0.0243(6) Uani 1 1 d . . .
H18 H 0.3689 0.3879 0.6054 0.029 Uiso 1 1 d R U .
N5 N 0.1440(2) -0.05883(19) 0.00663(15) 0.0245(5) Uani 1 1 d . . .
N1 N 0.0180(2) -0.01045(19) 0.13421(14) 0.0232(5) Uani 1 1 d . . .
C20 C 0.1957(3) 0.1701(2) 0.54490(18) 0.0231(6) Uani 1 1 d . . .
H20 H 0.1327 0.1548 0.5804 0.028 Uiso 1 1 d R U .
C24 C 0.3081(3) 0.2727(2) 0.44090(18) 0.0232(6) Uani 1 1 d . . .
H24 H 0.3214 0.3274 0.4047 0.028 Uiso 1 1 d R U .
C15 C 0.0170(3) 0.4600(2) 0.31054(17) 0.0222(6) Uani 1 1 d . . .
H15 H -0.0129 0.5133 0.2948 0.027 Uiso 1 1 d R U .
C17 C 0.2688(3) 0.5823(2) 0.62273(18) 0.0238(6) Uani 1 1 d . . .
H17 H 0.2594 0.6448 0.6371 0.029 Uiso 1 1 d R U .
C13 C -0.1919(3) 0.2923(2) 0.55071(18) 0.0230(6) Uani 1 1 d . . .
H13 H -0.2456 0.3270 0.5630 0.028 Uiso 1 1 d R U .
C22 C 0.3731(3) 0.1359(2) 0.49859(19) 0.0261(6) Uani 1 1 d . . .
H22 H 0.4266 0.0972 0.5006 0.031 Uiso 1 1 d R U .
C23 C 0.3894(3) 0.2167(2) 0.44554(19) 0.0250(6) Uani 1 1 d . . .
H23 H 0.4553 0.2336 0.4122 0.030 Uiso 1 1 d R U .
C21 C 0.2764(3) 0.1126(2) 0.5488(2) 0.0276(6) Uani 1 1 d . . .
H21 H 0.2653 0.0586 0.5855 0.033 Uiso 1 1 d R U .
C3 C 0.1481(3) 0.2388(2) 0.00036(19) 0.0287(6) Uani 1 1 d . . .
H3 H 0.0875 0.2407 -0.0473 0.034 Uiso 1 1 d R U .
C19 C 0.2061(3) 0.2500(2) 0.48912(17) 0.0193(5) Uani 1 1 d . . .
C11 C 0.6427(3) 0.1831(3) 0.2329(2) 0.0321(7) Uani 1 1 d . . .
H11 H 0.7188 0.2303 0.2164 0.038 Uiso 1 1 d R U .
C28 C 1.0889(4) 0.7191(4) 0.1935(3) 0.0634(13) Uani 1 1 d . . .
H28 H 1.1716 0.7733 0.2107 0.076 Uiso 1 1 d R U .
C4 C 0.3168(3) 0.2700(2) 0.12229(19) 0.0284(6) Uani 1 1 d . . .
H4 H 0.3852 0.2945 0.1700 0.034 Uiso 1 1 d R U .
C16 C 0.0863(3) 0.3170(2) 0.32089(17) 0.0236(6) Uani 1 1 d . . .
H16 H 0.1090 0.2588 0.3148 0.028 Uiso 1 1 d R U .
C9 C 0.5392(3) 0.0589(2) 0.32856(19) 0.0290(6) Uani 1 1 d . . .
H9 H 0.5447 0.0224 0.3774 0.035 Uiso 1 1 d R U .
C12 C 0.5203(3) 0.1674(2) 0.18474(18) 0.0277(6) Uani 1 1 d . . .
H12 H 0.5158 0.2045 0.1362 0.033 Uiso 1 1 d R U .
C5 C 0.1525(3) -0.1340(3) -0.04267(19) 0.0316(7) Uani 1 1 d . . .
H5 H 0.0877 -0.1692 -0.0904 0.038 Uiso 1 1 d R U .
C1 C -0.0770(3) -0.0284(2) 0.17971(19) 0.0283(6) Uani 1 1 d . . .
H1 H -0.1660 -0.0584 0.1541 0.034 Uiso 1 1 d R U .
C10 C 0.6531(3) 0.1297(3) 0.3056(2) 0.0318(7) Uani 1 1 d . . .
H10 H 0.7356 0.1409 0.3385 0.038 Uiso 1 1 d R U .
B1 B 0.2639(3) 0.0696(2) 0.14215(19) 0.0202(6) Uani 1 1 d . . .
C6 C 0.3361(3) -0.0674(3) 0.07048(19) 0.0306(7) Uani 1 1 d . . .
H6 H 0.4135 -0.0494 0.1112 0.037 Uiso 1 1 d R U .
B2 B 0.1257(3) 0.3257(2) 0.48996(19) 0.0180(6) Uani 1 1 d . . .
C25 C 0.8482(4) 0.5556(3) 0.1392(2) 0.0467(10) Uani 1 1 d . . .
C32 C 0.4519(4) 0.6864(4) 0.2378(3) 0.0569(12) Uani 1 1 d . . .
C33 C 0.5081(4) 0.7952(3) 0.2417(3) 0.0532(11) Uani 1 1 d . . .
H33 H 0.5023 0.8342 0.2888 0.064 Uiso 1 1 d R U .
C27 C 0.9819(5) 0.7196(3) 0.2274(2) 0.0569(12) Uani 1 1 d . . .
H27 H 0.9912 0.7737 0.2676 0.068 Uiso 1 1 d R U .
C35 C 0.5756(4) 0.7884(6) 0.1062(4) 0.089(2) Uani 1 1 d . . .
H35 H 0.6157 0.8219 0.0614 0.107 Uiso 1 1 d R U .
C29 C 1.0751(5) 0.6404(5) 0.1355(3) 0.0672(13) Uani 1 1 d . . .
H29 H 1.1481 0.6410 0.1134 0.081 Uiso 1 1 d R U .
C26 C 0.8581(4) 0.6354(3) 0.1990(2) 0.0505(10) Uani 1 1 d . . .
H26 H 0.7838 0.6332 0.2204 0.061 Uiso 1 1 d R U .
C31 C 0.7183(5) 0.4632(4) 0.1108(3) 0.0763(15) Uani 1 1 d . . .
H31A H 0.7173 0.4318 0.0556 0.092 Uiso 1 1 d R U .
H31B H 0.6469 0.4874 0.1064 0.092 Uiso 1 1 d R U .
H31C H 0.7081 0.4117 0.1525 0.092 Uiso 1 1 d R U .
C30 C 0.9576(5) 0.5614(4) 0.1093(3) 0.0585(12) Uani 1 1 d . . .
H30 H 0.9511 0.5085 0.0688 0.070 Uiso 1 1 d R U .
C37 C 0.4594(4) 0.6290(4) 0.1683(4) 0.0745(16) Uani 1 1 d . . .
H37 H 0.4208 0.5555 0.1644 0.089 Uiso 1 1 d R U .
C34 C 0.5708(4) 0.8474(5) 0.1784(4) 0.0754(15) Uani 1 1 d . . .
H34 H 0.6095 0.9208 0.1834 0.090 Uiso 1 1 d R U .
C38 C 0.3826(4) 0.6309(5) 0.3071(4) 0.0799(16) Uani 1 1 d . . .
H38A H 0.2988 0.6379 0.3023 0.096 Uiso 1 1 d R U .
H38B H 0.4356 0.6618 0.3626 0.096 Uiso 1 1 d R U .
H38C H 0.3684 0.5574 0.3010 0.096 Uiso 1 1 d R U .
C36 C 0.5196(6) 0.6767(5) 0.1053(4) 0.0880(17) Uani 1 1 d . U .
H36 H 0.5247 0.6362 0.0589 0.106 Uiso 1 1 d R U .
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'
P P 0.1023 0.0942 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.115
0 0 1 0.163
0 -1 0 0.083
0 1 0 0.046
-1 0 0 0.067
1 0 0 0.102
0 -1 1 0.093
-1 0 1 0.066
1 0 -1 0.086
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
N5 Ni1 N5 180.0 2 .
N5 Ni1 N3 86.48(9) 2 2
N5 Ni1 N3 93.52(9) . 2
N5 Ni1 N3 93.52(9) 2 .
N5 Ni1 N3 86.48(9) . .
N3 Ni1 N3 180.0 2 .
N5 Ni1 N1 93.73(9) 2 .
N5 Ni1 N1 86.27(9) . .
N3 Ni1 N1 92.57(9) 2 .
N3 Ni1 N1 87.43(9) . .
N5 Ni1 N1 86.28(9) 2 2
N5 Ni1 N1 93.73(9) . 2
N3 Ni1 N1 87.43(9) 2 2
N3 Ni1 N1 92.57(9) . 2
N1 Ni1 N1 180.0 . 2
N11 Ni2 N11 180.0 . 2_566
N11 Ni2 N9 86.15(9) . .
N11 Ni2 N9 93.85(9) 2_566 .
N11 Ni2 N9 93.85(9) . 2_566
N11 Ni2 N9 86.16(9) 2_566 2_566
N9 Ni2 N9 180.0 . 2_566
N11 Ni2 N7 94.00(9) . 2_566
N11 Ni2 N7 86.00(9) 2_566 2_566
N9 Ni2 N7 92.57(8) . 2_566
N9 Ni2 N7 87.43(8) 2_566 2_566
N11 Ni2 N7 86.00(9) . .
N11 Ni2 N7 94.00(9) 2_566 .
N9 Ni2 N7 87.43(8) . .
N9 Ni2 N7 92.57(8) 2_566 .
N7 Ni2 N7 180.0 2_566 .
C2 P1 C1 85.52(14) . .
C16 P5 C15 85.50(13) . .
C14 P4 C13 85.59(13) . .
C18 P6 C17 85.44(13) . .
C6 P3 C5 85.42(14) . .
C4 P2 C3 85.72(14) . .
C8 C7 C12 116.5(2) . .
C8 C7 B1 122.3(2) . .
C12 C7 B1 120.4(2) . .
C15 N9 N10 110.7(2) . .
C15 N9 Ni2 127.58(18) . .
N10 N9 Ni2 119.60(16) . .
C2 N2 N1 113.3(2) . .
C2 N2 B1 128.8(2) . .
N1 N2 B1 117.2(2) . .
C13 N7 N8 110.8(2) . .
C13 N7 Ni2 126.08(18) . .
N8 N7 Ni2 121.91(16) . .
C14 N8 N7 113.0(2) . .
C14 N8 B2 130.1(2) . .
N7 N8 B2 116.6(2) . .
C17 N11 N12 111.0(2) . .
C17 N11 Ni2 130.13(19) . .
N12 N11 Ni2 118.76(16) . .
C18 N12 N11 112.7(2) . .
C18 N12 B2 125.9(2) . .
N11 N12 B2 121.4(2) . .
C16 N10 N9 113.0(2) . .
C16 N10 B2 127.5(2) . .
N9 N10 B2 119.0(2) . .
C3 N3 N4 110.8(2) . .
C3 N3 Ni1 126.46(19) . .
N4 N3 Ni1 119.81(17) . .
N2 C2 P1 114.4(2) . .
N2 C2 H2 122.9 . .
P1 C2 H2 122.7 . .
C6 N6 N5 112.1(2) . .
C6 N6 B1 126.0(2) . .
N5 N6 B1 121.9(2) . .
C4 N4 N3 112.8(2) . .
C4 N4 B1 128.0(2) . .
N3 N4 B1 118.4(2) . .
N8 C14 P4 114.5(2) . .
N8 C14 H14 122.7 . .
P4 C14 H14 122.8 . .
C9 C8 C7 121.5(3) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.2 . .
N12 C18 P6 114.7(2) . .
N12 C18 H18 122.7 . .
P6 C18 H18 122.7 . .
C5 N5 N6 111.2(2) . .
C5 N5 Ni1 130.4(2) . .
N6 N5 Ni1 118.32(17) . .
C1 N1 N2 110.5(2) . .
C1 N1 Ni1 126.51(19) . .
N2 N1 Ni1 120.68(17) . .
C21 C20 C19 122.0(3) . .
C21 C20 H20 119.1 . .
C19 C20 H20 118.9 . .
C23 C24 C19 122.2(3) . .
C23 C24 H24 118.9 . .
C19 C24 H24 118.9 . .
N9 C15 P5 116.2(2) . .
N9 C15 H15 121.9 . .
P5 C15 H15 121.8 . .
N11 C17 P6 116.1(2) . .
N11 C17 H17 121.9 . .
P6 C17 H17 121.9 . .
N7 C13 P4 116.1(2) . .
N7 C13 H13 121.9 . .
P4 C13 H13 122.1 . .
C23 C22 C21 119.3(3) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.4 . .
C22 C23 C24 120.5(3) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.7 . .
C22 C21 C20 120.1(3) . .
C22 C21 H21 120.0 . .
C20 C21 H21 119.9 . .
N3 C3 P2 116.1(2) . .
N3 C3 H3 121.9 . .
P2 C3 H3 122.0 . .
C20 C19 C24 115.8(2) . .
C20 C19 B2 123.3(2) . .
C24 C19 B2 120.2(2) . .
C12 C11 C10 120.6(3) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.8 . .
C29 C28 C27 120.5(4) . .
C29 C28 H28 119.4 . .
C27 C28 H28 120.1 . .
N4 C4 P2 114.5(2) . .
N4 C4 H4 122.8 . .
P2 C4 H4 122.7 . .
N10 C16 P5 114.6(2) . .
N10 C16 H16 122.7 . .
P5 C16 H16 122.7 . .
C10 C9 C8 120.4(3) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.7 . .
C11 C12 C7 122.0(3) . .
C11 C12 H12 119.0 . .
C7 C12 H12 119.0 . .
N5 C5 P3 116.0(2) . .
N5 C5 H5 122.1 . .
P3 C5 H5 121.9 . .
N1 C1 P1 116.3(2) . .
N1 C1 H1 121.9 . .
P1 C1 H1 121.8 . .
C9 C10 C11 118.9(3) . .
C9 C10 H10 120.5 . .
C11 C10 H10 120.6 . .
N4 B1 N2 103.1(2) . .
N4 B1 N6 109.4(2) . .
N2 B1 N6 108.8(2) . .
N4 B1 C7 113.4(2) . .
N2 B1 C7 114.7(2) . .
N6 B1 C7 107.4(2) . .
N6 C6 P3 115.2(2) . .
N6 C6 H6 122.4 . .
P3 C6 H6 122.4 . .
N10 B2 N8 103.7(2) . .
N10 B2 N12 109.3(2) . .
N8 B2 N12 108.0(2) . .
N10 B2 C19 112.7(2) . .
N8 B2 C19 116.2(2) . .
N12 B2 C19 106.9(2) . .
C30 C25 C26 118.6(4) . .
C30 C25 C31 121.1(4) . .
C26 C25 C31 120.3(4) . .
C37 C32 C33 118.9(5) . .
C37 C32 C38 119.8(5) . .
C33 C32 C38 121.3(4) . .
C34 C33 C32 122.1(4) . .
C34 C33 H33 119.1 . .
C32 C33 H33 118.8 . .
C28 C27 C26 118.0(4) . .
C28 C27 H27 120.7 . .
C26 C27 H27 121.3 . .
C34 C35 C36 117.4(5) . .
C34 C35 H35 120.8 . .
C36 C35 H35 121.8 . .
C30 C29 C28 120.9(5) . .
C30 C29 H29 119.6 . .
C28 C29 H29 119.5 . .
C25 C26 C27 119.6(4) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.3 . .
C25 C31 H31A 109.5 . .
C25 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C25 C31 H31C 109.4 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C30 C25 122.4(4) . .
C29 C30 H30 118.8 . .
C25 C30 H30 118.7 . .
C36 C37 C32 120.9(5) . .
C36 C37 H37 119.2 . .
C32 C37 H37 119.8 . .
C33 C34 C35 118.9(5) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.9 . .
C32 C38 H38A 109.3 . .
C32 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C32 C38 H38C 109.6 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C36 C35 121.6(5) . .
C37 C36 H36 119.6 . .
C35 C36 H36 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N5 2.032(2) 2
Ni1 N5 2.032(2) .
Ni1 N3 2.079(2) 2
Ni1 N3 2.079(2) .
Ni1 N1 2.101(2) .
Ni1 N1 2.101(2) 2
Ni2 N11 2.046(2) .
Ni2 N11 2.046(2) 2_566
Ni2 N9 2.080(2) .
Ni2 N9 2.080(2) 2_566
Ni2 N7 2.084(2) 2_566
Ni2 N7 2.084(2) .
P1 C2 1.725(3) .
P1 C1 1.744(3) .
P5 C16 1.727(3) .
P5 C15 1.747(3) .
P4 C14 1.724(3) .
P4 C13 1.743(3) .
P6 C18 1.724(3) .
P6 C17 1.740(3) .
P3 C6 1.717(3) .
P3 C5 1.745(3) .
P2 C4 1.726(3) .
P2 C3 1.742(3) .
C7 C8 1.398(4) .
C7 C12 1.398(4) .
C7 B1 1.608(4) .
N9 C15 1.321(3) .
N9 N10 1.366(3) .
N2 C2 1.339(3) .
N2 N1 1.364(3) .
N2 B1 1.573(4) .
N7 C13 1.322(3) .
N7 N8 1.362(3) .
N8 C14 1.343(3) .
N8 B2 1.576(4) .
N11 C17 1.320(3) .
N11 N12 1.358(3) .
N12 C18 1.343(3) .
N12 B2 1.580(4) .
N10 C16 1.344(3) .
N10 B2 1.573(4) .
N3 C3 1.324(4) .
N3 N4 1.367(3) .
C2 H2 0.9300 .
N6 C6 1.348(4) .
N6 N5 1.362(3) .
N6 B1 1.574(4) .
N4 C4 1.346(4) .
N4 B1 1.566(4) .
C14 H14 0.9301 .
C8 C9 1.395(4) .
C8 H8 0.9300 .
C18 H18 0.9300 .
N5 C5 1.319(4) .
N1 C1 1.318(4) .
C20 C21 1.393(4) .
C20 C19 1.397(4) .
C20 H20 0.9301 .
C24 C23 1.382(4) .
C24 C19 1.405(4) .
C24 H24 0.9301 .
C15 H15 0.9299 .
C17 H17 0.9300 .
C13 H13 0.9299 .
C22 C23 1.373(4) .
C22 C21 1.379(4) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C21 H21 0.9300 .
C3 H3 0.9300 .
C19 B2 1.604(4) .
C11 C12 1.380(4) .
C11 C10 1.381(4) .
C11 H11 0.9300 .
C28 C29 1.347(7) .
C28 C27 1.381(7) .
C28 H28 0.9301 .
C4 H4 0.9300 .
C16 H16 0.9299 .
C9 C10 1.381(5) .
C9 H9 0.9300 .
C12 H12 0.9300 .
C5 H5 0.9301 .
C1 H1 0.9300 .
C10 H10 0.9300 .
C6 H6 0.9300 .
C25 C30 1.347(6) .
C25 C26 1.391(6) .
C25 C31 1.509(6) .
C32 C37 1.368(6) .
C32 C33 1.378(6) .
C32 C38 1.490(7) .
C33 C34 1.365(7) .
C33 H33 0.9301 .
C27 C26 1.416(6) .
C27 H27 0.9300 .
C35 C34 1.402(8) .
C35 C36 1.418(9) .
C35 H35 0.9300 .
C29 C30 1.337(7) .
C29 H29 0.9299 .
C26 H26 0.9301 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C30 H30 0.9301 .
C37 C36 1.328(8) .
C37 H37 0.9299 .
C34 H34 0.9299 .
C38 H38A 0.9600 .
C38 H38B 0.9599 .
C38 H38C 0.9599 .
C36 H36 0.9301 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139047544
