#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:54:30 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568178.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_1568178
loop_
_publ_author_name
'Thangavadivale, Vargini G.'
'Tendera, Lukas'
'Bertermann, Rüdiger'
'Radius, Udo'
'Beweries, Torsten'
'Perutz, Robin N.'
_publ_section_title
;
 Solution and solid-state studies of hydrogen and halogen bonding with
 N-heterocyclic carbene supported nickel(II) fluoride complexes.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              62
_journal_page_last               76
_journal_paper_doi               10.1039/d2fd00171c
_journal_volume                  244
_journal_year                    2023
_chemical_formula_moiety         'C28 H40 F6 N4 Ni, 0.5(C6 H14)'
_chemical_formula_sum            'C31 H47 F6 N4 Ni'
_chemical_formula_weight         648.43
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-21 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                102.524(2)
_cell_angle_beta                 91.226(2)
_cell_angle_gamma                93.168(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3574(3)
_cell_length_b                   11.4628(3)
_cell_length_c                   12.8226(3)
_cell_measurement_reflns_used    12879
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.6480
_cell_measurement_theta_min      2.1360
_cell_volume                     1626.18(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21609
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.163
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.124
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0497P)²+1.0326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5862
_reflns_number_total             6645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2fd00171c2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 1568178--1568180.cif.'
_cod_database_code               1568178
_shelx_shelxl_version_number     2018/3
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.29780(2) 0.37021(2) 0.71452(2) 0.01591(8) Uani 1 1 d . . . . .
C1 C 0.15435(17) 0.27189(17) 0.70510(14) 0.0186(4) Uani 1 1 d . . . . .
N1 N 0.44120(14) 0.21211(14) 0.80923(12) 0.0188(3) Uani 1 1 d . . . . .
F1 F 0.43904(10) 0.46716(10) 0.72896(9) 0.0243(3) Uani 1 1 d . . . . .
F3 F 0.03874(12) -0.03902(11) 0.59822(11) 0.0337(3) Uani 1 1 d . . . . .
C3 C 0.04285(19) 0.07639(18) 0.65214(17) 0.0257(4) Uani 1 1 d . . . . .
N3 N 0.19738(14) 0.55116(14) 0.61104(12) 0.0188(3) Uani 1 1 d . . . . .
F2 F 0.22908(11) 0.10331(10) 0.58784(9) 0.0277(3) Uani 1 1 d . . . . .
C2 C 0.14040(17) 0.15286(18) 0.64914(15) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.34905(14) 0.32935(14) 0.93048(12) 0.0180(3) Uani 1 1 d . . . . .
F5 F -0.13438(11) 0.27680(12) 0.83108(12) 0.0388(3) Uani 1 1 d . . . . .
C5 C -0.04404(18) 0.23461(19) 0.76986(17) 0.0263(4) Uani 1 1 d . . . . .
F4 F -0.14557(12) 0.04394(13) 0.72184(13) 0.0442(4) Uani 1 1 d . . . . .
C4 C -0.05046(19) 0.1173(2) 0.71434(18) 0.0290(5) Uani 1 1 d . . . . .
N4 N 0.27595(14) 0.41222(14) 0.49847(12) 0.0177(3) Uani 1 1 d . . . . .
F6 F 0.05114(10) 0.42324(10) 0.81957(9) 0.0254(3) Uani 1 1 d . . . . .
C6 C 0.05495(17) 0.30796(17) 0.76256(15) 0.0213(4) Uani 1 1 d . . . . .
C9 C 0.42228(17) 0.26537(18) 0.98377(15) 0.0213(4) Uani 1 1 d . . . . .
C8 C 0.48094(18) 0.19211(18) 0.90781(16) 0.0217(4) Uani 1 1 d . . . . .
C7 C 0.36106(16) 0.29753(16) 0.82329(14) 0.0169(4) Uani 1 1 d . . . . .
C10 C 0.48032(18) 0.15743(18) 0.70109(15) 0.0230(4) Uani 1 1 d . . . . .
H10 H 0.427291 0.183553 0.650515 0.028 Uiso 1 1 calc R U . . .
C11 C 0.6033(2) 0.2058(2) 0.68258(19) 0.0371(5) Uani 1 1 d . . . . .
H11A H 0.622647 0.176234 0.609470 0.056 Uiso 1 1 calc R U . . .
H11B H 0.659197 0.180217 0.728839 0.056 Uiso 1 1 calc R U . . .
H11C H 0.605806 0.291738 0.697722 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4658(2) 0.0210(2) 0.67633(19) 0.0361(5) Uani 1 1 d . . . . .
H12A H 0.473112 -0.009486 0.601023 0.054 Uiso 1 1 calc R U . . .
H12B H 0.389406 -0.003657 0.697420 0.054 Uiso 1 1 calc R U . . .
H12C H 0.525748 -0.009835 0.714969 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4328(2) 0.2806(2) 1.10281(16) 0.0294(5) Uani 1 1 d . . . . .
H14A H 0.479860 0.219776 1.119863 0.044 Uiso 1 1 calc R U . . .
H14B H 0.355604 0.273501 1.130832 0.044 Uiso 1 1 calc R U . . .
H14C H 0.469503 0.358093 1.133948 0.044 Uiso 1 1 calc R U . . .
C13 C 0.5732(2) 0.1082(2) 0.92143(18) 0.0322(5) Uani 1 1 d . . . . .
H13A H 0.596931 0.121455 0.995577 0.048 Uiso 1 1 calc R U . . .
H13B H 0.640247 0.122044 0.880417 0.048 Uiso 1 1 calc R U . . .
H13C H 0.541726 0.027119 0.897035 0.048 Uiso 1 1 calc R U . . .
C15 C 0.27144(17) 0.42570(17) 0.97715(15) 0.0199(4) Uani 1 1 d . . . . .
H15 H 0.237574 0.454187 0.916978 0.024 Uiso 1 1 calc R U . . .
C16 C 0.34149(19) 0.53267(19) 1.04688(17) 0.0276(5) Uani 1 1 d . . . . .
H16A H 0.290175 0.596496 1.069544 0.041 Uiso 1 1 calc R U . . .
H16B H 0.403890 0.559240 1.006614 0.041 Uiso 1 1 calc R U . . .
H16C H 0.374544 0.509660 1.108419 0.041 Uiso 1 1 calc R U . . .
C17 C 0.16784(18) 0.3786(2) 1.03308(16) 0.0267(4) Uani 1 1 d . . . . .
H17A H 0.116105 0.441834 1.056779 0.040 Uiso 1 1 calc R U . . .
H17B H 0.196734 0.350521 1.093529 0.040 Uiso 1 1 calc R U . . .
H17C H 0.125443 0.313926 0.984141 0.040 Uiso 1 1 calc R U . . .
C18 C 0.24924(16) 0.44590(16) 0.60273(14) 0.0168(4) Uani 1 1 d . . . . .
C19 C 0.19313(17) 0.58473(18) 0.51214(15) 0.0207(4) Uani 1 1 d . . . . .
C20 C 0.24298(17) 0.49737(18) 0.44155(15) 0.0204(4) Uani 1 1 d . . . . .
C21 C 0.17170(18) 0.62381(17) 0.71715(15) 0.0214(4) Uani 1 1 d . . . . .
H21 H 0.176488 0.570915 0.767553 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2674(2) 0.7237(2) 0.75271(18) 0.0339(5) Uani 1 1 d . . . . .
H22A H 0.254686 0.764635 0.824832 0.051 Uiso 1 1 calc R U . . .
H22B H 0.264731 0.779171 0.706510 0.051 Uiso 1 1 calc R U . . .
H22C H 0.343244 0.690182 0.749225 0.051 Uiso 1 1 calc R U . . .
C23 C 0.0468(2) 0.6672(2) 0.72252(19) 0.0326(5) Uani 1 1 d . . . . .
H23A H 0.026681 0.693088 0.795920 0.049 Uiso 1 1 calc R U . . .
H23B H -0.007823 0.603030 0.687632 0.049 Uiso 1 1 calc R U . . .
H23C H 0.043020 0.732924 0.687370 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1399(2) 0.6949(2) 0.49279(18) 0.0335(5) Uani 1 1 d . . . . .
H24A H 0.156703 0.704163 0.421880 0.050 Uiso 1 1 calc R U . . .
H24B H 0.172729 0.763523 0.543929 0.050 Uiso 1 1 calc R U . . .
H24C H 0.056001 0.687697 0.500121 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2632(2) 0.4886(2) 0.32536(15) 0.0269(4) Uani 1 1 d . . . . .
H25A H 0.229006 0.554205 0.302875 0.040 Uiso 1 1 calc R U . . .
H25B H 0.227227 0.414395 0.284796 0.040 Uiso 1 1 calc R U . . .
H25C H 0.346477 0.491514 0.313792 0.040 Uiso 1 1 calc R U . . .
C26 C 0.33815(18) 0.30256(17) 0.45954(15) 0.0211(4) Uani 1 1 d . . . . .
H26 H 0.343689 0.263375 0.520077 0.025 Uiso 1 1 calc R U . . .
C27 C 0.2679(2) 0.2137(2) 0.37147(17) 0.0322(5) Uani 1 1 d . . . . .
H27A H 0.300699 0.136763 0.361742 0.048 Uiso 1 1 calc R U . . .
H27B H 0.271659 0.241184 0.305974 0.048 Uiso 1 1 calc R U . . .
H27C H 0.187166 0.207018 0.391205 0.048 Uiso 1 1 calc R U . . .
C28 C 0.46527(19) 0.3311(2) 0.43184(19) 0.0313(5) Uani 1 1 d . . . . .
H28A H 0.504579 0.258034 0.411127 0.047 Uiso 1 1 calc R U . . .
H28B H 0.505910 0.381389 0.493141 0.047 Uiso 1 1 calc R U . . .
H28C H 0.465135 0.371866 0.373856 0.047 Uiso 1 1 calc R U . . .
C1_1 C 0.7973(3) -0.0292(2) 1.1128(2) 0.0486(7) Uani 1 1 d . . . . .
H1A_1 H 0.715768 -0.013218 1.122965 0.073 Uiso 1 1 calc R U . . .
H1B_1 H 0.845716 0.029199 1.162945 0.073 Uiso 1 1 calc R U . . .
H1C_1 H 0.810157 -0.107740 1.124047 0.073 Uiso 1 1 calc R U . . .
C2_1 C 0.8288(2) -0.0229(3) 1.0015(3) 0.0547(8) Uani 1 1 d . . . . .
H2A_1 H 0.813431 0.056291 0.991291 0.066 Uiso 1 1 calc R U . . .
H2AB_1 H 0.776489 -0.079872 0.952242 0.066 Uiso 1 1 calc R U . . .
C3_1 C 0.9566(2) -0.0478(3) 0.9709(3) 0.0504(7) Uani 1 1 d . . . . .
H3A_1 H 0.975474 -0.123827 0.986715 0.060 Uiso 1 1 calc R U . . .
H3AB_1 H 0.963301 -0.054464 0.894617 0.060 Uiso 1 1 calc 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'
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 C1 178.00(6) . . ?
F1 Ni1 C18 87.88(7) . . ?
C1 Ni1 C18 93.77(8) . . ?
F1 Ni1 C7 87.44(7) . . ?
C1 Ni1 C7 90.95(8) . . ?
C18 Ni1 C7 174.75(8) . . ?
C6 C1 C2 111.97(18) . . ?
C6 C1 Ni1 123.27(14) . . ?
C2 C1 Ni1 124.47(14) . . ?
C7 N1 C8 110.89(15) . . ?
C7 N1 C10 120.88(16) . . ?
C8 N1 C10 128.15(16) . . ?
F3 C3 C2 121.14(19) . . ?
F3 C3 C4 119.32(19) . . ?
C2 C3 C4 119.49(19) . . ?
C18 N3 C19 110.94(15) . . ?
C18 N3 C21 120.29(15) . . ?
C19 N3 C21 127.90(16) . . ?
F2 C2 C3 115.10(17) . . ?
F2 C2 C1 119.68(17) . . ?
C3 C2 C1 125.20(18) . . ?
C7 N2 C9 110.95(16) . . ?
C7 N2 C15 120.60(16) . . ?
C9 N2 C15 128.35(16) . . ?
F5 C5 C4 119.63(19) . . ?
F5 C5 C6 120.78(19) . . ?
C4 C5 C6 119.59(19) . . ?
F4 C4 C5 120.4(2) . . ?
F4 C4 C3 121.1(2) . . ?
C5 C4 C3 118.53(19) . . ?
C18 N4 C20 110.89(16) . . ?
C18 N4 C26 120.76(15) . . ?
C20 N4 C26 128.24(15) . . ?
F6 C6 C5 114.66(17) . . ?
F6 C6 C1 120.19(17) . . ?
C5 C6 C1 125.13(18) . . ?
C8 C9 N2 106.80(16) . . ?
C8 C9 C14 128.32(19) . . ?
N2 C9 C14 124.87(18) . . ?
C9 C8 N1 106.38(17) . . ?
C9 C8 C13 128.84(19) . . ?
N1 C8 C13 124.75(18) . . ?
N2 C7 N1 104.97(16) . . ?
N2 C7 Ni1 128.39(14) . . ?
N1 C7 Ni1 126.12(13) . . ?
N1 C10 C11 111.27(17) . . ?
N1 C10 C12 112.50(17) . . ?
C11 C10 C12 113.72(19) . . ?
N1 C10 H10 106.2 . . ?
C11 C10 H10 106.2 . . ?
C12 C10 H10 106.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C15 C16 111.63(16) . . ?
N2 C15 C17 111.90(16) . . ?
C16 C15 C17 113.57(16) . . ?
N2 C15 H15 106.4 . . ?
C16 C15 H15 106.4 . . ?
C17 C15 H15 106.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 N3 105.10(16) . . ?
N4 C18 Ni1 125.66(14) . . ?
N3 C18 Ni1 128.63(13) . . ?
C20 C19 N3 106.35(17) . . ?
C20 C19 C24 128.84(18) . . ?
N3 C19 C24 124.79(17) . . ?
C19 C20 N4 106.70(16) . . ?
C19 C20 C25 129.02(19) . . ?
N4 C20 C25 124.27(17) . . ?
N3 C21 C22 110.20(16) . . ?
N3 C21 C23 112.89(17) . . ?
C22 C21 C23 113.73(18) . . ?
N3 C21 H21 106.5 . . ?
C22 C21 H21 106.5 . . ?
C23 C21 H21 106.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 112.42(17) . . ?
N4 C26 C28 111.70(16) . . ?
C27 C26 C28 114.27(17) . . ?
N4 C26 H26 105.9 . . ?
C27 C26 H26 105.9 . . ?
C28 C26 H26 105.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C1_1 C2_1 C3_1 116.5(3) . . ?
C1_1 C2_1 H2A_1 108.2 . . ?
C3_1 C2_1 H2A_1 108.2 . . ?
C1_1 C2_1 H2AB_1 108.2 . . ?
C3_1 C2_1 H2AB_1 108.2 . . ?
H2A_1 C2_1 H2AB_1 107.3 . . ?
C3_1 C3_1 C2_1 112.5(3) 2_757 . ?
C3_1 C3_1 H3A_1 109.1 2_757 . ?
C2_1 C3_1 H3A_1 109.1 . . ?
C3_1 C3_1 H3AB_1 109.1 2_757 . ?
C2_1 C3_1 H3AB_1 109.1 . . ?
H3A_1 C3_1 H3AB_1 107.8 . . ?
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 1.8824(11) . ?
Ni1 C1 1.915(2) . ?
Ni1 C18 1.9158(19) . ?
Ni1 C7 1.9190(19) . ?
C1 C6 1.394(3) . ?
C1 C2 1.396(3) . ?
N1 C7 1.360(2) . ?
N1 C8 1.403(2) . ?
N1 C10 1.481(2) . ?
F3 C3 1.351(2) . ?
C3 C2 1.381(3) . ?
C3 C4 1.381(3) . ?
N3 C18 1.356(2) . ?
N3 C19 1.403(2) . ?
N3 C21 1.477(2) . ?
F2 C2 1.363(2) . ?
N2 C7 1.355(2) . ?
N2 C9 1.399(3) . ?
N2 C15 1.483(2) . ?
F5 C5 1.352(2) . ?
C5 C4 1.376(3) . ?
C5 C6 1.383(3) . ?
F4 C4 1.350(3) . ?
N4 C18 1.354(2) . ?
N4 C20 1.401(2) . ?
N4 C26 1.473(2) . ?
F6 C6 1.368(2) . ?
C9 C8 1.354(3) . ?
C9 C14 1.500(3) . ?
C8 C13 1.493(3) . ?
C10 C11 1.517(3) . ?
C10 C12 1.526(3) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 C16 1.524(3) . ?
C15 C17 1.524(3) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C20 1.354(3) . ?
C19 C24 1.495(3) . ?
C20 C25 1.495(3) . ?
C21 C22 1.521(3) . ?
C21 C23 1.527(3) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.524(3) . ?
C26 C28 1.529(3) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C1_1 C2_1 1.494(4) . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9600 . ?
C2_1 C3_1 1.537(4) . ?
C2_1 H2A_1 0.9700 . ?
C2_1 H2AB_1 0.9700 . ?
C3_1 C3_1 1.492(6) 2_757 ?
C3_1 H3A_1 0.9700 . ?
C3_1 H3AB_1 0.9700 . ?
