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#$Date: 2025-07-06 18:23:57 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300751 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/88/7718813.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_7718813
loop_
_publ_author_name
'Butrymowicz-Kubiak, A'
'Topolski, A.'
'Muzioł, T M'
'Szymańska, I B'
_publ_section_title
;
 Nickel complexes based on amidine for applications in gas-assisted
 methods and photocatalysis.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9651
_journal_page_last               9669
_journal_paper_doi               10.1039/d5dt00550g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'(Ni 2+), (C4 H2 N3 F6 1-)2,(C2 H2 N O F3), (C2 H N O F3 1-), (N H4 1+), (H2 O)'
_chemical_formula_sum            'C12 H13 F18 N9 Ni O3'
_chemical_formula_weight         732.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2025-05-12 deposited with the CCDC.	2025-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                70.687(2)
_cell_angle_beta                 79.653(2)
_cell_angle_gamma                81.9191(16)
_cell_formula_units_Z            2
_cell_length_a                   9.04000(18)
_cell_length_b                   11.8822(2)
_cell_length_c                   12.1180(3)
_cell_measurement_reflns_used    8926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.5120
_cell_measurement_theta_min      3.9490
_cell_volume                     1203.80(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (dolomanov, 2009)'
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0045
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.770
_diffrn_reflns_theta_min         3.905
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.871
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8742
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0764P)²+0.8326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8501
_reflns_number_total             8742
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00550g2.cif
_cod_data_source_block           nab5-3D-tw2-newshape_twin1_hklf5
_cod_depositor_comments          'Adding full bibliography for 7718813.cif.'
_cod_database_code               7718813
_shelx_shelxl_version_number     2018/1
_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.
;
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.894
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.20138(4) 0.87719(3) 0.45709(3) 0.01395(12) Uani 1 1 d . . . . .
N1 N 0.1989(2) 1.03488(15) 0.45404(15) 0.0168(3) Uani 1 1 d . . . . .
H1 H 0.191742 1.046369 0.522979 0.020 Uiso 1 1 calc R U . . .
C1 C 0.2063(2) 1.12966(18) 0.36248(19) 0.0170(4) Uani 1 1 d . . . . .
C1A C 0.2209(3) 1.25003(19) 0.37774(19) 0.0215(4) Uani 1 1 d . . . . .
F1 F 0.11462(17) 1.33324(11) 0.33019(13) 0.0278(3) Uani 1 1 d . . . . .
F2 F 0.35385(17) 1.29083(13) 0.32385(15) 0.0331(3) Uani 1 1 d . . . . .
F3 F 0.2088(2) 1.24370(12) 0.49052(12) 0.0381(4) Uani 1 1 d . . . . .
N2 N 0.2067(2) 1.13994(16) 0.24900(16) 0.0181(4) Uani 1 1 d . . . . .
C3 C 0.2011(2) 1.03887(18) 0.22378(18) 0.0157(4) Uani 1 1 d . . . . .
C3A C 0.1969(3) 1.06331(19) 0.09207(19) 0.0190(4) Uani 1 1 d . . . . .
F4 F 0.31943(18) 1.11339(17) 0.02742(13) 0.0393(4) Uani 1 1 d . . . . .
F5 F 0.08013(19) 1.14030(15) 0.05677(13) 0.0378(4) Uani 1 1 d . . . . .
F6 F 0.1863(3) 0.96615(13) 0.06580(13) 0.0443(5) Uani 1 1 d . . . . .
N3 N 0.20105(19) 0.92986(15) 0.29421(15) 0.0155(3) Uani 1 1 d . . . . .
H3 H 0.200794 0.874052 0.261312 0.019 Uiso 1 1 calc R U . . .
F11 F 0.32340(16) 0.61504(12) 0.86303(12) 0.0260(3) Uani 1 1 d . . . . .
F12 F 0.21455(18) 0.79122(12) 0.84833(12) 0.0268(3) Uani 1 1 d . . . . .
F13 F 0.08103(16) 0.64372(12) 0.88077(11) 0.0250(3) Uani 1 1 d . . . . .
N5 N 0.2020(2) 0.82562(16) 0.61987(15) 0.0168(3) Uani 1 1 d . . . . .
H5 H 0.193432 0.881843 0.653627 0.020 Uiso 1 1 calc R U . . .
C5 C 0.2138(2) 0.71560(19) 0.68905(18) 0.0164(4) Uani 1 1 d . . . . .
C5A C 0.2087(3) 0.69221(19) 0.82167(19) 0.0192(4) Uani 1 1 d . . . . .
N6 N 0.2269(2) 0.61404(16) 0.66234(16) 0.0184(4) Uani 1 1 d . . . . .
C7 C 0.2222(2) 0.62297(18) 0.54967(19) 0.0176(4) Uani 1 1 d . . . . .
C7A C 0.2295(3) 0.49984(19) 0.53358(19) 0.0211(4) Uani 1 1 d . . . . .
F14 F 0.34932(18) 0.42977(12) 0.57429(13) 0.0306(3) Uani 1 1 d . . . . .
F15 F 0.2360(2) 0.50693(12) 0.42081(12) 0.0315(3) Uani 1 1 d . . . . .
F16 F 0.10704(17) 0.44446(12) 0.59325(12) 0.0277(3) Uani 1 1 d . . . . .
N7 N 0.2097(2) 0.71867(16) 0.45977(15) 0.0176(4) Uani 1 1 d . . . . .
H7 H 0.204583 0.707514 0.392333 0.021 Uiso 1 1 calc R U . . .
N21 N 0.1618(2) 0.18616(16) 0.77784(16) 0.0196(4) Uani 1 1 d . . . . .
H21A H 0.063796 0.205790 0.782671 0.023 Uiso 1 1 calc R U . . .
H21B H 0.219656 0.225598 0.800479 0.023 Uiso 1 1 calc R U . . .
O22 O 0.15382(17) 0.03588(13) 0.70238(13) 0.0196(3) Uani 1 1 d . . . . .
C22 C 0.2215(2) 0.09806(19) 0.73687(18) 0.0169(4) Uani 1 1 d . . . . .
C23 C 0.3935(3) 0.0721(2) 0.7314(2) 0.0269(5) Uani 1 1 d . . . . .
F21 F 0.45880(19) 0.15436(19) 0.7513(2) 0.0587(6) Uani 1 1 d . . . . .
F22 F 0.4535(2) 0.0605(3) 0.6296(2) 0.0820(9) Uani 1 1 d . . . . .
F23 F 0.4281(2) -0.02904(19) 0.8119(2) 0.0731(7) Uani 1 1 d . . . . .
O31A O 0.84976(17) 0.27605(13) 0.77680(14) 0.0152(3) Uani 0.55 1 d . . P A 1
N32A N 0.85969(18) 0.41384(14) 0.86543(14) 0.0154(3) Uani 0.55 1 d . . P A 1
N31B N 0.84976(17) 0.27605(13) 0.77680(14) 0.0152(3) Uani 0.45 1 d . . P A 2
O32B O 0.85969(18) 0.41384(14) 0.86543(14) 0.0154(3) Uani 0.45 1 d . . P A 2
C32 C 0.7945(2) 0.34867(18) 0.82984(17) 0.0165(4) Uani 1 1 d . . . . .
C33 C 0.6205(3) 0.3558(2) 0.8589(2) 0.0219(4) Uani 1 1 d . . . . .
F31 F 0.55419(17) 0.36101(17) 0.76853(14) 0.0411(4) Uani 1 1 d . . . . .
F32 F 0.56259(17) 0.44977(15) 0.89485(17) 0.0419(4) Uani 1 1 d . . . . .
F33 F 0.57648(18) 0.25978(15) 0.94741(16) 0.0442(4) Uani 1 1 d . . . . .
O11 O 1.17357(19) 0.39104(14) 0.85286(14) 0.0201(3) Uani 1 1 d D . . . .
H11A H 1.198(3) 0.450(2) 0.796(2) 0.030 Uiso 1 1 d D U . . .
H11B H 1.080(3) 0.397(3) 0.856(3) 0.030 Uiso 1 1 d D U . . .
N16 N 1.2565(2) 0.37555(17) 1.06633(18) 0.0184(4) Uani 1 1 d . . . . .
H16A H 1.350(4) 0.372(3) 1.058(3) 0.028 Uiso 1 1 d . U . . .
H16B H 1.234(3) 0.309(3) 1.126(3) 0.028 Uiso 1 1 d . U . . .
H16C H 1.218(3) 0.443(3) 1.093(3) 0.028 Uiso 1 1 d . U . . .
H16D H 1.230(4) 0.384(3) 1.008(3) 0.028 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
N1 Ni1 N5 89.93(8) . . ?
N1 Ni1 N7 178.42(8) . . ?
N5 Ni1 N7 89.97(8) . . ?
N1 Ni1 N3 89.66(8) . . ?
N5 Ni1 N3 179.59(8) . . ?
N7 Ni1 N3 90.43(8) . . ?
C1 N1 Ni1 127.61(15) . . ?
C1 N1 H1 116.2 . . ?
Ni1 N1 H1 116.2 . . ?
N1 C1 N2 129.04(19) . . ?
N1 C1 C1A 119.38(19) . . ?
N2 C1 C1A 111.56(18) . . ?
F3 C1A F2 107.6(2) . . ?
F3 C1A F1 107.19(19) . . ?
F2 C1A F1 106.79(18) . . ?
F3 C1A C1 112.53(17) . . ?
F2 C1A C1 110.89(18) . . ?
F1 C1A C1 111.51(18) . . ?
C1 N2 C3 117.06(18) . . ?
N3 C3 N2 128.76(19) . . ?
N3 C3 C3A 119.35(18) . . ?
N2 C3 C3A 111.88(18) . . ?
F6 C3A F4 108.21(19) . . ?
F6 C3A F5 107.5(2) . . ?
F4 C3A F5 106.25(18) . . ?
F6 C3A C3 113.02(18) . . ?
F4 C3A C3 110.78(18) . . ?
F5 C3A C3 110.80(17) . . ?
C3 N3 Ni1 127.65(15) . . ?
C3 N3 H3 116.2 . . ?
Ni1 N3 H3 116.2 . . ?
C5 N5 Ni1 127.09(15) . . ?
C5 N5 H5 116.5 . . ?
Ni1 N5 H5 116.5 . . ?
N5 C5 N6 129.17(19) . . ?
N5 C5 C5A 118.90(18) . . ?
N6 C5 C5A 111.91(18) . . ?
F12 C5A F11 107.57(18) . . ?
F12 C5A F13 107.85(17) . . ?
F11 C5A F13 107.16(17) . . ?
F12 C5A C5 112.80(17) . . ?
F11 C5A C5 111.21(17) . . ?
F13 C5A C5 110.02(17) . . ?
C5 N6 C7 117.44(18) . . ?
N7 C7 N6 128.73(19) . . ?
N7 C7 C7A 119.61(19) . . ?
N6 C7 C7A 111.64(18) . . ?
F15 C7A F14 107.89(18) . . ?
F15 C7A F16 107.36(19) . . ?
F14 C7A F16 107.29(17) . . ?
F15 C7A C7 112.30(17) . . ?
F14 C7A C7 111.45(18) . . ?
F16 C7A C7 110.34(18) . . ?
C7 N7 Ni1 127.40(15) . . ?
C7 N7 H7 116.3 . . ?
Ni1 N7 H7 116.3 . . ?
C22 N21 H21A 120.0 . . ?
C22 N21 H21B 120.0 . . ?
H21A N21 H21B 120.0 . . ?
O22 C22 N21 126.6(2) . . ?
O22 C22 C23 117.74(19) . . ?
N21 C22 C23 115.65(19) . . ?
F22 C23 F23 106.9(3) . . ?
F22 C23 F21 109.3(2) . . ?
F23 C23 F21 105.9(2) . . ?
F22 C23 C22 110.4(2) . . ?
F23 C23 C22 110.7(2) . . ?
F21 C23 C22 113.40(19) . . ?
N31B C32 O32B 129.3(2) . . ?
O31A C32 N32A 129.3(2) . . ?
N31B C32 C33 114.47(19) . . ?
O31A C32 C33 114.47(19) . . ?
O32B C32 C33 116.21(18) . . ?
N32A C32 C33 116.21(18) . . ?
F31 C33 F33 107.1(2) . . ?
F31 C33 F32 107.5(2) . . ?
F33 C33 F32 105.56(19) . . ?
F31 C33 C32 112.75(18) . . ?
F33 C33 C32 110.60(19) . . ?
F32 C33 C32 112.91(18) . . ?
H11A O11 H11B 102(3) . . ?
H16A N16 H16B 104(3) . . ?
H16A N16 H16C 107(3) . . ?
H16B N16 H16C 108(3) . . ?
H16A N16 H16D 110(3) . . ?
H16B N16 H16D 117(3) . . ?
H16C N16 H16D 110(3) . . ?
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 N1 1.8587(17) . ?
Ni1 N5 1.8628(18) . ?
Ni1 N7 1.8642(18) . ?
Ni1 N3 1.8633(18) . ?
N1 C1 1.293(3) . ?
N1 H1 0.8800 . ?
C1 N2 1.339(3) . ?
C1 C1A 1.528(3) . ?
C1A F3 1.329(3) . ?
C1A F2 1.334(3) . ?
C1A F1 1.337(3) . ?
N2 C3 1.343(3) . ?
C3 N3 1.294(3) . ?
C3 C3A 1.531(3) . ?
C3A F6 1.315(3) . ?
C3A F4 1.327(3) . ?
C3A F5 1.329(3) . ?
N3 H3 0.8800 . ?
F11 C5A 1.335(3) . ?
F12 C5A 1.329(3) . ?
F13 C5A 1.340(3) . ?
N5 C5 1.300(3) . ?
N5 H5 0.8800 . ?
C5 N6 1.334(3) . ?
C5 C5A 1.531(3) . ?
N6 C7 1.342(3) . ?
C7 N7 1.297(3) . ?
C7 C7A 1.530(3) . ?
C7A F15 1.332(3) . ?
C7A F14 1.333(3) . ?
C7A F16 1.335(3) . ?
N7 H7 0.8800 . ?
N21 C22 1.312(3) . ?
N21 H21A 0.8800 . ?
N21 H21B 0.8800 . ?
O22 C22 1.232(3) . ?
C22 C23 1.535(3) . ?
C23 F22 1.298(3) . ?
C23 F23 1.312(3) . ?
C23 F21 1.316(3) . ?
O31A C32 1.240(3) . ?
N32A C32 1.254(3) . ?
N31B C32 1.240(3) . ?
O32B C32 1.254(3) . ?
C32 C33 1.545(3) . ?
C33 F31 1.321(3) . ?
C33 F33 1.332(3) . ?
C33 F32 1.337(3) . ?
O11 H11A 0.83(2) . ?
O11 H11B 0.83(2) . ?
N16 H16A 0.83(3) . ?
N16 H16B 0.90(3) . ?
N16 H16C 0.96(3) . ?
N16 H16D 0.75(4) . ?
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
N5 Ni1 N1 C1 175.6(2) . . . . ?
N3 Ni1 N1 C1 -4.3(2) . . . . ?
Ni1 N1 C1 N2 5.4(3) . . . . ?
Ni1 N1 C1 C1A -172.96(15) . . . . ?
N1 C1 C1A F3 -6.4(3) . . . . ?
N2 C1 C1A F3 175.0(2) . . . . ?
N1 C1 C1A F2 114.2(2) . . . . ?
N2 C1 C1A F2 -64.4(2) . . . . ?
N1 C1 C1A F1 -126.9(2) . . . . ?
N2 C1 C1A F1 54.5(2) . . . . ?
N1 C1 N2 C3 -1.3(3) . . . . ?
C1A C1 N2 C3 177.16(19) . . . . ?
C1 N2 C3 N3 -2.8(3) . . . . ?
C1 N2 C3 C3A 178.10(18) . . . . ?
N3 C3 C3A F6 3.0(3) . . . . ?
N2 C3 C3A F6 -177.8(2) . . . . ?
N3 C3 C3A F4 -118.6(2) . . . . ?
N2 C3 C3A F4 60.5(2) . . . . ?
N3 C3 C3A F5 123.7(2) . . . . ?
N2 C3 C3A F5 -57.1(2) . . . . ?
N2 C3 N3 Ni1 2.5(3) . . . . ?
C3A C3 N3 Ni1 -178.50(14) . . . . ?
N1 Ni1 N3 C3 0.81(19) . . . . ?
N7 Ni1 N3 C3 -177.61(19) . . . . ?
N1 Ni1 N5 C5 -175.05(19) . . . . ?
N7 Ni1 N5 C5 3.38(19) . . . . ?
Ni1 N5 C5 N6 -0.6(3) . . . . ?
Ni1 N5 C5 C5A -178.77(15) . . . . ?
N5 C5 C5A F12 -9.3(3) . . . . ?
N6 C5 C5A F12 172.20(19) . . . . ?
N5 C5 C5A F11 -130.3(2) . . . . ?
N6 C5 C5A F11 51.2(2) . . . . ?
N5 C5 C5A F13 111.1(2) . . . . ?
N6 C5 C5A F13 -67.3(2) . . . . ?
N5 C5 N6 C7 -2.7(3) . . . . ?
C5A C5 N6 C7 175.58(18) . . . . ?
C5 N6 C7 N7 1.7(3) . . . . ?
C5 N6 C7 C7A -176.79(19) . . . . ?
N7 C7 C7A F15 5.9(3) . . . . ?
N6 C7 C7A F15 -175.44(19) . . . . ?
N7 C7 C7A F14 127.1(2) . . . . ?
N6 C7 C7A F14 -54.3(2) . . . . ?
N7 C7 C7A F16 -113.8(2) . . . . ?
N6 C7 C7A F16 64.8(2) . . . . ?
N6 C7 N7 Ni1 2.5(4) . . . . ?
C7A C7 N7 Ni1 -179.11(15) . . . . ?
N5 Ni1 N7 C7 -4.2(2) . . . . ?
N3 Ni1 N7 C7 175.6(2) . . . . ?
O22 C22 C23 F22 46.5(3) . . . . ?
N21 C22 C23 F22 -133.1(2) . . . . ?
O22 C22 C23 F23 -71.6(3) . . . . ?
N21 C22 C23 F23 108.8(3) . . . . ?
O22 C22 C23 F21 169.5(2) . . . . ?
N21 C22 C23 F21 -10.1(3) . . . . ?
N31B C32 C33 F31 -45.7(3) . . . . ?
O31A C32 C33 F31 -45.7(3) . . . . ?
O32B C32 C33 F31 136.2(2) . . . . ?
N32A C32 C33 F31 136.2(2) . . . . ?
N31B C32 C33 F33 74.2(2) . . . . ?
O31A C32 C33 F33 74.2(2) . . . . ?
O32B C32 C33 F33 -104.0(2) . . . . ?
N32A C32 C33 F33 -104.0(2) . . . . ?
N31B C32 C33 F32 -167.79(19) . . . . ?
O31A C32 C33 F32 -167.79(19) . . . . ?
O32B C32 C33 F32 14.1(3) . . . . ?
N32A C32 C33 F32 14.1(3) . . . . ?
