#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303590.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_4303590
loop_
_publ_author_name
'Daniel L. Reger'
'Elizabeth A. Foley'
'Russell P. Watson'
'Perry J. Pellechia'
'Mark D. Smith'
'Fernande Grandjean'
'Gary J. Long'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, South Carolina 29208
USA
;
_publ_contact_author_email       reger@mail.chem.sc.edu
_publ_contact_author_fax         '1 803 777 9521'
_publ_contact_author_name        'Professor Daniel L. Reger'
_publ_contact_author_phone       '1 803 777 2587'
_publ_section_title
;
Monofluoride Bridged, Binuclear Metallacycles of First Row Transition
Metals Supported by Third Generation Bis(1-pyrazolyl)methane Ligands:
Unusual Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10658
_journal_page_last               10669
_journal_paper_doi               10.1021/ic901352p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H36 F2 Ni2 N16, C2 H3 N, 2(B F4)'
_chemical_formula_sum            'C42 H39 B2 F10 N17 Ni2'
_chemical_formula_weight         1110.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 93.2020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1107(5)
_cell_length_b                   14.4480(8)
_cell_length_c                   17.0858(9)
_cell_measurement_reflns_used    2567
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      22.608
_cell_measurement_theta_min      2.239
_cell_volume                     2245.5(2)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0855
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20684
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         3584
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0526P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                2582
_reflns_number_total             3584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901352p_si_001_3.cif
_cod_data_source_block           ni
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4303590
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.49500(6) 0.40890(4) 0.45005(3) 0.01883(19) Uani 1 1 d . . .
F1 F 0.6367(2) 0.50551(16) 0.49266(14) 0.0201(6) Uani 1 1 d . . .
C1 C 0.7482(5) 0.2613(3) 0.5376(3) 0.0222(11) Uani 1 1 d . . .
H1 H 0.8043 0.2055 0.5569 0.027 Uiso 1 1 calc R . .
C2 C 0.7700(5) 0.5555(3) 0.6972(3) 0.0227(11) Uani 1 1 d . . .
H2 H 0.8306 0.5579 0.7478 0.027 Uiso 1 1 calc R . .
C3 C 0.8318(5) 0.3450(3) 0.5687(3) 0.0212(11) Uani 1 1 d . . .
C4 C 0.7702(5) 0.4052(3) 0.6206(3) 0.0220(11) Uani 1 1 d . . .
H4 H 0.6768 0.3914 0.6398 0.026 Uiso 1 1 calc R . .
C5 C 0.8430(5) 0.4859(3) 0.6450(3) 0.0214(11) Uani 1 1 d . . .
C6 C 0.9826(5) 0.5023(3) 0.6210(3) 0.0260(12) Uani 1 1 d . . .
H6 H 1.0346 0.5560 0.6387 0.031 Uiso 1 1 calc R . .
C7 C 1.0472(5) 0.4407(3) 0.5712(3) 0.0277(12) Uani 1 1 d . . .
H7 H 1.1437 0.4521 0.5552 0.033 Uiso 1 1 calc R . .
C8 C 0.9716(5) 0.3627(3) 0.5448(3) 0.0263(12) Uani 1 1 d . . .
H8 H 1.0159 0.3211 0.5101 0.032 Uiso 1 1 calc R . .
C11 C 0.8051(5) 0.1947(3) 0.4076(3) 0.0267(12) Uani 1 1 d . . .
H11 H 0.8665 0.1451 0.4257 0.032 Uiso 1 1 calc R . .
C12 C 0.7689(5) 0.2164(3) 0.3313(3) 0.0280(12) Uani 1 1 d . . .
H12 H 0.7993 0.1857 0.2858 0.034 Uiso 1 1 calc R . .
C13 C 0.6789(5) 0.2925(3) 0.3346(3) 0.0256(11) Uani 1 1 d . . .
H13 H 0.6361 0.3230 0.2896 0.031 Uiso 1 1 calc R . .
C21 C 0.5574(5) 0.1973(3) 0.6226(3) 0.0297(12) Uani 1 1 d . . .
H21 H 0.6124 0.1475 0.6458 0.036 Uiso 1 1 calc R . .
C22 C 0.4189(5) 0.2234(3) 0.6402(3) 0.0334(13) Uani 1 1 d . . .
H22 H 0.3583 0.1964 0.6775 0.040 Uiso 1 1 calc R . .
C23 C 0.3866(5) 0.2978(3) 0.5915(3) 0.0237(11) Uani 1 1 d . . .
H23 H 0.2958 0.3302 0.5901 0.028 Uiso 1 1 calc R . .
C31 C 0.8527(5) 0.7200(3) 0.6904(3) 0.0295(12) Uani 1 1 d . . .
H31 H 0.9233 0.7190 0.7335 0.035 Uiso 1 1 calc R . .
C32 C 0.8192(5) 0.7936(3) 0.6434(3) 0.0337(13) Uani 1 1 d . . .
H32 H 0.8608 0.8539 0.6466 0.040 Uiso 1 1 calc R . .
C33 C 0.7106(5) 0.7617(3) 0.5894(3) 0.0284(12) Uani 1 1 d . . .
H33 H 0.6648 0.7986 0.5490 0.034 Uiso 1 1 calc R . .
C41 C 0.5828(5) 0.4932(3) 0.7850(3) 0.0241(11) Uani 1 1 d . . .
H41 H 0.6434 0.4873 0.8319 0.029 Uiso 1 1 calc R . .
C42 C 0.4386(5) 0.4681(3) 0.7744(3) 0.0303(12) Uani 1 1 d . . .
H42 H 0.3780 0.4423 0.8122 0.036 Uiso 1 1 calc R . .
C43 C 0.3991(5) 0.4882(3) 0.6971(3) 0.0249(12) Uani 1 1 d . . .
H43 H 0.3040 0.4774 0.6732 0.030 Uiso 1 1 calc R . .
N11 N 0.6584(4) 0.3186(3) 0.4077(2) 0.0221(9) Uani 1 1 d . . .
N12 N 0.7379(4) 0.2564(3) 0.4526(2) 0.0212(9) Uani 1 1 d . . .
N21 N 0.4957(4) 0.3189(2) 0.5473(2) 0.0216(9) Uani 1 1 d . . .
N22 N 0.6016(4) 0.2544(2) 0.5670(2) 0.0201(9) Uani 1 1 d . . .
N31 N 0.6790(4) 0.6734(3) 0.6013(2) 0.0224(9) Uani 1 1 d . . .
N32 N 0.7679(4) 0.6487(3) 0.6649(2) 0.0235(9) Uani 1 1 d . . .
N41 N 0.5100(4) 0.5246(2) 0.6598(2) 0.0203(9) Uani 1 1 d . . .
N42 N 0.6225(4) 0.5278(2) 0.7160(2) 0.0194(9) Uani 1 1 d . . .
B1A B 0.9604(11) 0.0663(6) 0.6331(5) 0.044(2) Uani 0.775(12) 1 d PD A 1
F11A F 1.0278(8) -0.0147(4) 0.6539(4) 0.0487(18) Uani 0.775(12) 1 d PD A 1
F12A F 0.8894(7) 0.1024(5) 0.6940(3) 0.079(2) Uani 0.775(12) 1 d PD A 1
F13A F 1.0597(7) 0.1321(4) 0.6163(5) 0.107(3) Uani 0.775(12) 1 d PDU A 1
F14A F 0.8636(11) 0.0530(5) 0.5707(5) 0.111(4) Uani 0.775(12) 1 d PDU A 1
B1B B 0.966(2) 0.0631(16) 0.6192(14) 0.044(2) Uani 0.225(12) 1 d PD A 2
F11B F 1.069(2) 0.0004(14) 0.6435(14) 0.032(6) Uiso 0.225(12) 1 d PD A 2
F12B F 0.957(3) 0.1314(15) 0.6730(14) 0.084(8) Uiso 0.225(12) 1 d PD A 2
F13B F 1.0082(19) 0.1028(12) 0.5526(11) 0.064(7) Uiso 0.225(12) 1 d PD A 2
F14B F 0.8288(19) 0.0300(13) 0.6040(12) 0.042(6) Uiso 0.225(12) 1 d PD A 2
N51 N 0.7044(14) -0.0458(10) 0.4743(8) 0.094(3) Uiso 0.50 1 d PD B -3
C52 C 0.5925(16) -0.0381(13) 0.5007(10) 0.094(3) Uiso 0.50 1 d PD B -3
C53 C 0.4384(15) -0.0300(12) 0.5258(10) 0.094(3) Uiso 0.50 1 d PD B -3
H53A H 0.3700 -0.0534 0.4841 0.141 Uiso 0.50 1 calc PR B -3
H53B H 0.4162 0.0351 0.5361 0.141 Uiso 0.50 1 calc PR B -3
H53C H 0.4279 -0.0663 0.5735 0.141 Uiso 0.50 1 calc PR B -3
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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
F1 Ni1 F1 77.64(10) . 3_666 ?
F1 Ni1 N41 89.27(12) . 3_666 ?
F1 Ni1 N41 99.74(12) 3_666 3_666 ?
F1 Ni1 N21 99.74(12) . . ?
F1 Ni1 N21 88.35(12) 3_666 . ?
N41 Ni1 N21 169.04(14) 3_666 . ?
F1 Ni1 N31 169.93(12) . 3_666 ?
F1 Ni1 N31 95.32(12) 3_666 3_666 ?
N41 Ni1 N31 84.80(14) 3_666 3_666 ?
N21 Ni1 N31 87.12(14) . 3_666 ?
F1 Ni1 N11 95.79(12) . . ?
F1 Ni1 N11 170.01(12) 3_666 . ?
N41 Ni1 N11 87.57(14) 3_666 . ?
N21 Ni1 N11 85.34(14) . . ?
N31 Ni1 N11 92.09(14) 3_666 . ?
F1 Ni1 Ni1 38.87(7) . 3_666 ?
F1 Ni1 Ni1 38.77(7) 3_666 3_666 ?
N41 Ni1 Ni1 95.77(10) 3_666 3_666 ?
N21 Ni1 Ni1 95.16(11) . 3_666 ?
N31 Ni1 Ni1 133.69(10) 3_666 3_666 ?
N11 Ni1 Ni1 134.22(10) . 3_666 ?
Ni1 F1 Ni1 102.36(10) . 3_666 ?
N12 C1 N22 109.4(4) . . ?
N12 C1 C3 113.2(4) . . ?
N22 C1 C3 112.9(4) . . ?
N12 C1 H1 107.0 . . ?
N22 C1 H1 107.0 . . ?
C3 C1 H1 107.0 . . ?
N42 C2 N32 110.2(4) . . ?
N42 C2 C5 112.8(4) . . ?
N32 C2 C5 112.7(4) . . ?
N42 C2 H2 106.9 . . ?
N32 C2 H2 106.9 . . ?
C5 C2 H2 106.9 . . ?
C8 C3 C4 119.1(4) . . ?
C8 C3 C1 119.9(4) . . ?
C4 C3 C1 120.9(4) . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 C2 120.1(4) . . ?
C4 C5 C2 120.8(4) . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C3 C8 C7 120.3(5) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
N12 C11 C12 107.5(4) . . ?
N12 C11 H11 126.3 . . ?
C12 C11 H11 126.3 . . ?
C11 C12 C13 105.0(4) . . ?
C11 C12 H12 127.5 . . ?
C13 C12 H12 127.5 . . ?
N11 C13 C12 112.4(4) . . ?
N11 C13 H13 123.8 . . ?
C12 C13 H13 123.8 . . ?
N22 C21 C22 107.7(4) . . ?
N22 C21 H21 126.2 . . ?
C22 C21 H21 126.2 . . ?
C21 C22 C23 104.6(4) . . ?
C21 C22 H22 127.7 . . ?
C23 C22 H22 127.7 . . ?
N21 C23 C22 112.5(4) . . ?
N21 C23 H23 123.7 . . ?
C22 C23 H23 123.7 . . ?
N32 C31 C32 107.6(4) . . ?
N32 C31 H31 126.2 . . ?
C32 C31 H31 126.2 . . ?
C31 C32 C33 105.1(4) . . ?
C31 C32 H32 127.5 . . ?
C33 C32 H32 127.5 . . ?
N31 C33 C32 111.7(4) . . ?
N31 C33 H33 124.1 . . ?
C32 C33 H33 124.1 . . ?
N42 C41 C42 106.5(4) . . ?
N42 C41 H41 126.7 . . ?
C42 C41 H41 126.7 . . ?
C41 C42 C43 105.6(4) . . ?
C41 C42 H42 127.2 . . ?
C43 C42 H42 127.2 . . ?
N41 C43 C42 112.1(4) . . ?
N41 C43 H43 124.0 . . ?
C42 C43 H43 124.0 . . ?
C13 N11 N12 104.1(4) . . ?
C13 N11 Ni1 129.0(3) . . ?
N12 N11 Ni1 124.8(3) . . ?
C11 N12 N11 111.1(4) . . ?
C11 N12 C1 126.7(4) . . ?
N11 N12 C1 122.2(4) . . ?
C23 N21 N22 104.2(4) . . ?
C23 N21 Ni1 128.7(3) . . ?
N22 N21 Ni1 125.7(3) . . ?
C21 N22 N21 111.0(4) . . ?
C21 N22 C1 127.3(4) . . ?
N21 N22 C1 121.0(4) . . ?
C33 N31 N32 104.4(4) . . ?
C33 N31 Ni1 129.6(3) . 3_666 ?
N32 N31 Ni1 125.2(3) . 3_666 ?
C31 N32 N31 111.3(4) . . ?
C31 N32 C2 126.2(4) . . ?
N31 N32 C2 122.5(4) . . ?
C43 N41 N42 103.7(4) . . ?
C43 N41 Ni1 128.8(3) . 3_666 ?
N42 N41 Ni1 126.1(3) . 3_666 ?
C41 N42 N41 112.0(4) . . ?
C41 N42 C2 126.3(4) . . ?
N41 N42 C2 121.3(4) . . ?
F13A B1A F14A 110.1(9) . . ?
F13A B1A F12A 104.2(7) . . ?
F14A B1A F12A 109.8(8) . . ?
F13A B1A F11A 111.3(8) . . ?
F14A B1A F11A 110.3(7) . . ?
F12A B1A F11A 110.9(8) . . ?
F13B B1B F11B 108.6(18) . . ?
F13B B1B F14B 106.9(18) . . ?
F11B B1B F14B 116.2(19) . . ?
F13B B1B F12B 107.0(19) . . ?
F11B B1B F12B 110(2) . . ?
F14B B1B F12B 107.4(19) . . ?
N51 C52 C53 173.3(19) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
Ni1 F1 2.010(2) . ?
Ni1 F1 2.015(2) 3_666 ?
Ni1 N41 2.108(4) 3_666 ?
Ni1 N21 2.110(4) . ?
Ni1 N31 2.130(4) 3_666 ?
Ni1 N11 2.136(4) . ?
Ni1 Ni1 3.1359(12) 3_666 ?
F1 Ni1 2.015(2) 3_666 ?
C1 N12 1.453(6) . ?
C1 N22 1.457(5) . ?
C1 C3 1.509(6) . ?
C1 H1 1.0000 . ?
C2 N42 1.456(5) . ?
C2 N32 1.456(6) . ?
C2 C5 1.522(6) . ?
C2 H2 1.0000 . ?
C3 C8 1.383(6) . ?
C3 C4 1.383(6) . ?
C4 C5 1.393(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(6) . ?
C6 C7 1.385(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C11 N12 1.347(6) . ?
C11 C12 1.363(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(6) . ?
C12 H12 0.9500 . ?
C13 N11 1.328(6) . ?
C13 H13 0.9500 . ?
C21 N22 1.337(6) . ?
C21 C22 1.367(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(6) . ?
C22 H22 0.9500 . ?
C23 N21 1.317(6) . ?
C23 H23 0.9500 . ?
C31 N32 1.345(6) . ?
C31 C32 1.358(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(7) . ?
C32 H32 0.9500 . ?
C33 N31 1.326(6) . ?
C33 H33 0.9500 . ?
C41 N42 1.348(6) . ?
C41 C42 1.365(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(7) . ?
C42 H42 0.9500 . ?
C43 N41 1.331(6) . ?
C43 H43 0.9500 . ?
N11 N12 1.363(5) . ?
N21 N22 1.370(5) . ?
N31 N32 1.366(5) . ?
N31 Ni1 2.130(4) 3_666 ?
N41 N42 1.366(5) . ?
N41 Ni1 2.108(4) 3_666 ?
B1A F13A 1.354(10) . ?
B1A F14A 1.359(9) . ?
B1A F12A 1.360(10) . ?
B1A F11A 1.360(8) . ?
B1B F13B 1.350(19) . ?
B1B F11B 1.352(17) . ?
B1B F14B 1.352(18) . ?
B1B F12B 1.355(19) . ?
N51 C52 1.142(9) . ?
C52 C53 1.496(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 Ni1 F1 Ni1 0.0 3_666 . . 3_666 ?
N41 Ni1 F1 Ni1 100.14(13) 3_666 . . 3_666 ?
N21 Ni1 F1 Ni1 -86.13(13) . . . 3_666 ?
N31 Ni1 F1 Ni1 46.3(7) 3_666 . . 3_666 ?
N11 Ni1 F1 Ni1 -172.38(13) . . . 3_666 ?
N12 C1 C3 C8 -53.5(6) . . . . ?
N22 C1 C3 C8 -178.4(4) . . . . ?
N12 C1 C3 C4 126.0(4) . . . . ?
N22 C1 C3 C4 1.0(6) . . . . ?
C8 C3 C4 C5 4.0(7) . . . . ?
C1 C3 C4 C5 -175.5(4) . . . . ?
C3 C4 C5 C6 -4.3(7) . . . . ?
C3 C4 C5 C2 175.4(4) . . . . ?
N42 C2 C5 C6 179.3(4) . . . . ?
N32 C2 C5 C6 53.6(6) . . . . ?
N42 C2 C5 C4 -0.4(6) . . . . ?
N32 C2 C5 C4 -126.1(4) . . . . ?
C4 C5 C6 C7 2.1(7) . . . . ?
C2 C5 C6 C7 -177.6(4) . . . . ?
C5 C6 C7 C8 0.5(7) . . . . ?
C4 C3 C8 C7 -1.4(7) . . . . ?
C1 C3 C8 C7 178.1(4) . . . . ?
C6 C7 C8 C3 -0.8(7) . . . . ?
N12 C11 C12 C13 0.0(5) . . . . ?
C11 C12 C13 N11 0.2(5) . . . . ?
N22 C21 C22 C23 0.3(6) . . . . ?
C21 C22 C23 N21 -1.0(6) . . . . ?
N32 C31 C32 C33 0.1(6) . . . . ?
C31 C32 C33 N31 -0.6(6) . . . . ?
N42 C41 C42 C43 1.0(5) . . . . ?
C41 C42 C43 N41 -0.4(6) . . . . ?
C12 C13 N11 N12 -0.3(5) . . . . ?
C12 C13 N11 Ni1 -164.2(3) . . . . ?
F1 Ni1 N11 C13 -117.2(4) . . . . ?
N41 Ni1 N11 C13 -28.2(4) 3_666 . . . ?
N21 Ni1 N11 C13 143.5(4) . . . . ?
N31 Ni1 N11 C13 56.5(4) 3_666 . . . ?
Ni1 Ni1 N11 C13 -123.8(4) 3_666 . . . ?
F1 Ni1 N11 N12 82.0(3) . . . . ?
N41 Ni1 N11 N12 171.0(3) 3_666 . . . ?
N21 Ni1 N11 N12 -17.3(3) . . . . ?
N31 Ni1 N11 N12 -104.3(3) 3_666 . . . ?
Ni1 Ni1 N11 N12 75.4(4) 3_666 . . . ?
C12 C11 N12 N11 -0.2(5) . . . . ?
C12 C11 N12 C1 -178.3(4) . . . . ?
C13 N11 N12 C11 0.3(5) . . . . ?
Ni1 N11 N12 C11 165.0(3) . . . . ?
C13 N11 N12 C1 178.5(4) . . . . ?
Ni1 N11 N12 C1 -16.7(5) . . . . ?
N22 C1 N12 C11 -122.6(4) . . . . ?
C3 C1 N12 C11 110.5(5) . . . . ?
N22 C1 N12 N11 59.4(5) . . . . ?
C3 C1 N12 N11 -67.4(5) . . . . ?
C22 C23 N21 N22 1.3(5) . . . . ?
C22 C23 N21 Ni1 168.2(3) . . . . ?
F1 Ni1 N21 C23 116.0(4) . . . . ?
F1 Ni1 N21 C23 38.8(4) 3_666 . . . ?
N41 Ni1 N21 C23 -99.0(8) 3_666 . . . ?
N31 Ni1 N21 C23 -56.6(4) 3_666 . . . ?
N11 Ni1 N21 C23 -148.9(4) . . . . ?
Ni1 Ni1 N21 C23 77.0(4) 3_666 . . . ?
F1 Ni1 N21 N22 -79.6(3) . . . . ?
F1 Ni1 N21 N22 -156.8(3) 3_666 . . . ?
N41 Ni1 N21 N22 65.4(9) 3_666 . . . ?
N31 Ni1 N21 N22 107.8(3) 3_666 . . . ?
N11 Ni1 N21 N22 15.5(3) . . . . ?
Ni1 Ni1 N21 N22 -118.6(3) 3_666 . . . ?
C22 C21 N22 N21 0.5(6) . . . . ?
C22 C21 N22 C1 170.9(4) . . . . ?
C23 N21 N22 C21 -1.1(5) . . . . ?
Ni1 N21 N22 C21 -168.6(3) . . . . ?
C23 N21 N22 C1 -172.2(4) . . . . ?
Ni1 N21 N22 C1 20.4(5) . . . . ?
N12 C1 N22 C21 129.2(5) . . . . ?
C3 C1 N22 C21 -103.8(5) . . . . ?
N12 C1 N22 N21 -61.3(5) . . . . ?
C3 C1 N22 N21 65.7(5) . . . . ?
C32 C33 N31 N32 0.8(5) . . . . ?
C32 C33 N31 Ni1 170.4(3) . . . 3_666 ?
C32 C31 N32 N31 0.4(6) . . . . ?
C32 C31 N32 C2 178.5(4) . . . . ?
C33 N31 N32 C31 -0.8(5) . . . . ?
Ni1 N31 N32 C31 -171.0(3) 3_666 . . . ?
C33 N31 N32 C2 -178.9(4) . . . . ?
Ni1 N31 N32 C2 10.9(6) 3_666 . . . ?
N42 C2 N32 C31 127.0(5) . . . . ?
C5 C2 N32 C31 -106.0(5) . . . . ?
N42 C2 N32 N31 -55.2(5) . . . . ?
C5 C2 N32 N31 71.8(5) . . . . ?
C42 C43 N41 N42 -0.3(5) . . . . ?
C42 C43 N41 Ni1 -167.2(3) . . . 3_666 ?
C42 C41 N42 N41 -1.3(5) . . . . ?
C42 C41 N42 C2 -174.0(4) . . . . ?
C43 N41 N42 C41 1.0(5) . . . . ?
Ni1 N41 N42 C41 168.3(3) 3_666 . . . ?
C43 N41 N42 C2 174.1(4) . . . . ?
Ni1 N41 N42 C2 -18.5(5) 3_666 . . . ?
N32 C2 N42 C41 -128.6(4) . . . . ?
C5 C2 N42 C41 104.4(5) . . . . ?
N32 C2 N42 N41 59.4(5) . . . . ?
C5 C2 N42 N41 -67.6(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127279
