#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:08:47 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293869 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716643.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_7716643
loop_
_publ_author_name
'Pankov, Roman O.'
'Tarabrin, Ignatii R.'
'Son, Alexandra G.'
'Minyaev, Mikhail E.'
'Prima, Darya O.'
'Ananikov, Valentine P.'
_publ_section_title
;
 Synthesis and comparative study of (NHCF)PdCl₂Py
 and (NHCF)Ni(Cp)Cl complexes: investigation of the electronic
 properties of NHC ligands and complex characteristics.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12503
_journal_page_last               12518
_journal_paper_doi               10.1039/d4dt01304b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C20 H15 Cl F2 N2 Ni'
_chemical_formula_sum            'C20 H15 Cl F2 N2 Ni'
_chemical_formula_weight         415.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-04-13
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-04-13 deposited with the CCDC.	2024-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3896(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.82250(6)
_cell_length_b                   7.90636(4)
_cell_length_c                   20.14341(12)
_cell_measurement_reflns_used    22372
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.5740
_cell_measurement_theta_min      2.1920
_cell_volume                     1715.983(17)
_computing_cell_refinement       'CrysAlisPro 1.171.43.117a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.117a 64-bit (release 26-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.117a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 105.00   0.50    0.32    --  117.50 -77.00  90.00  122
  2  ω     44.00 105.00   0.50    0.32    --  117.50 -77.00 120.00  122
  3  ω     44.00 105.00   0.50    0.32    --  117.50 -77.00   0.00  122
  4  ω     44.00 105.00   0.50    0.32    --  117.50 -77.00  30.00  122
  5  ω     44.00  71.00   0.50    0.32    --  117.50 -61.00   0.00   54
  6  ω     44.00 105.00   0.50    0.32    --  117.50 -77.00 -60.00  122
  7  ω     44.00 105.00   0.50    0.32    --  117.50 -77.00-120.00  122
  8  ω     44.00 105.00   0.50    0.32    --  117.50 -77.00-180.00  122
  9  ω     44.00  69.00   0.50    0.32    --  117.50 -61.00-180.00   50
 10  ω    -34.00  43.00   0.50    0.09    --   42.78 -38.00-150.00  154
 11  ω     34.00  95.00   0.50    0.09    --   42.78-125.00-180.00  122
 12  ω     46.00 111.00   0.50    0.32    --  117.50-125.00 -30.00  130
 13  ω     49.00 104.00   0.50    0.32    --  117.50 -95.00   0.00  110
 14  ω     48.00  74.00   0.50    0.32    --  117.50 -95.00-120.00   52
 15  ω     44.00 105.00   0.50    0.32    --  117.50 -95.00-180.00  122
 16  ω     44.00 105.00   0.50    0.32    --  117.50 -95.00-150.00  122
 17  ω    115.00 151.00   0.50    0.32    --  117.50 -86.00 -98.77   72
 18  ω     44.00 149.00   0.50    0.32    --  117.50 -83.00 -42.45  210
 19  ω     44.00 149.00   0.50    0.32    --  117.50 -83.00 -42.45  210
 20  ω    121.00 147.00   0.50    0.32    --  117.50 -88.00  83.46   52
 21  ω     49.00 115.00   0.50    0.32    --  117.50 -88.00  83.46  132
 22  ω     44.00 150.00   0.50    0.32    --  117.50 -85.00 102.24  212
 23  ω     67.00 177.00   0.50    0.32    --  117.50  15.00 120.00  220
 24  ω     89.00 178.00   0.50    0.32    --  117.50  77.00 150.00  178
 25  ω     95.00 178.00   0.50    0.32    --  117.50  45.00 150.00  166
 26  ω     94.00 178.00   0.50    0.32    --  117.50  30.00 150.00  168
 27  ω    113.00 138.00   0.50    0.32    --  117.50  61.00  60.00   50
 28  ω    141.00 170.00   0.50    0.32    --  117.50  61.00  60.00   58
 29  ω     94.00 178.00   0.50    0.32    --  117.50  30.00  30.00  168
 30  ω     94.00 178.00   0.50    0.32    --  117.50  30.00  30.00  168
 31  ω      6.00 124.00   0.50    0.09    --   42.78  18.00 128.00  236
 32  ω     81.00 178.00   0.50    0.32    --  117.50  18.00 128.00  194
 33  ω     81.00 178.00   0.50    0.32    --  117.50  18.00 128.00  194
 34  ω    115.00 151.00   0.50    0.32    --  117.50  30.00 -90.00   72
 35  ω    118.00 144.00   0.50    0.32    --  117.50  45.00-180.00   52
 36  ω    130.00 156.00   0.50    0.32    --  117.50 125.00 -60.00   52
 37  ω     95.00 178.00   0.50    0.32    --  117.50 125.00   0.00  166
 38  ω     95.00 178.00   0.50    0.32    --  117.50 125.00   0.00  166
 39  ω   -123.00  -9.00   0.50    0.09    --  -42.78 -18.00 -39.00  228
 40  ω   -177.00 -62.00   0.50    0.32    --  -96.00 -18.00 -39.00  230
 41  ω    -71.00 -22.00   0.50    0.32    --  -96.00  61.00 -90.00   98
 42  ω    -27.00  38.00   0.50    0.09    --  -42.78  19.00-180.00  130
 43  ω    -51.00 -20.00   0.50    0.32    --  -96.00  45.00 -30.00   62
 44  ω    -26.00  38.00   0.50    0.09    --  -42.78  18.00 128.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1394813000
_diffrn_orient_matrix_UB_12      -0.0332961000
_diffrn_orient_matrix_UB_13      -0.0174970000
_diffrn_orient_matrix_UB_21      -0.0154353000
_diffrn_orient_matrix_UB_22      -0.0328231000
_diffrn_orient_matrix_UB_23      0.0741444000
_diffrn_orient_matrix_UB_31      -0.0272689000
_diffrn_orient_matrix_UB_32      0.1892272000
_diffrn_orient_matrix_UB_33      0.0097651000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.065
_diffrn_reflns_theta_min         4.103
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.298
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.117a (Rigaku Oxford Diffraction, 2024)
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            red
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0263
_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)+(0.0257P)²+1.5319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3699
_reflns_number_total             3728
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01304b2.cif
_cod_data_source_block           4b
_cod_depositor_comments
'Adding full bibliography for 7716642--7716648.cif.'
_cod_original_cell_volume        1715.982(17)
_cod_database_code               7716643
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ni Cl F2 N2 C20 H15'
_chemical_oxdiff_usercomment     TAR-96
_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_max   0.558
_shelx_estimated_absorpt_t_min   0.391
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.176
_oxdiff_exptl_absorpt_empirical_full_min 0.901
loop_
_space_group_symop_operation_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_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 0.34124(2) 0.21857(3) 0.63689(2) 0.01222(7) Uani 1 1 d . . . . .
Cl1 Cl 0.30511(3) 0.12020(4) 0.53526(2) 0.01936(9) Uani 1 1 d . . . . .
N1 N 0.53733(10) 0.44559(15) 0.60147(6) 0.0123(2) Uani 1 1 d . . . . .
C1 C 0.41552(12) 0.42041(17) 0.61016(6) 0.0125(2) Uani 1 1 d . . . . .
N2 N 0.35979(11) 0.56706(15) 0.58804(6) 0.0130(2) Uani 1 1 d . . . . .
C2 C 0.44505(13) 0.68053(18) 0.56518(7) 0.0149(3) Uani 1 1 d . . . . .
H2 H 0.4199(18) 0.790(3) 0.5481(9) 0.019(5) Uiso 1 1 d . . . . .
C3 C 0.55661(13) 0.60410(18) 0.57383(7) 0.0146(3) Uani 1 1 d . . . . .
H3 H 0.6322(18) 0.640(2) 0.5620(9) 0.018(4) Uiso 1 1 d . . . . .
C4 C 0.63616(12) 0.33003(18) 0.62111(7) 0.0127(3) Uani 1 1 d . . . . .
C5 C 0.62823(13) 0.16096(18) 0.60215(7) 0.0149(3) Uani 1 1 d . . . . .
H5 H 0.5579(18) 0.122(2) 0.5744(9) 0.019(5) Uiso 1 1 d . . . . .
C6 C 0.72468(14) 0.05107(19) 0.62321(7) 0.0168(3) Uani 1 1 d . . . . .
H6 H 0.7226(17) -0.064(2) 0.6106(9) 0.016(4) Uiso 1 1 d . . . . .
C7 C 0.82566(13) 0.11519(19) 0.66222(7) 0.0176(3) Uani 1 1 d . . . . .
F7 F 0.91954(8) 0.00776(12) 0.68407(5) 0.0252(2) Uani 1 1 d . . . . .
C8 C 0.83628(14) 0.28278(19) 0.68050(7) 0.0179(3) Uani 1 1 d . . . . .
H8 H 0.9053(18) 0.322(2) 0.7066(9) 0.019(5) Uiso 1 1 d . . . . .
C9 C 0.73935(13) 0.39179(18) 0.65956(7) 0.0147(3) Uani 1 1 d . . . . .
H9 H 0.7435(18) 0.507(3) 0.6719(9) 0.020(5) Uiso 1 1 d . . . . .
C10 C 0.23013(13) 0.60459(17) 0.58859(7) 0.0143(3) Uani 1 1 d . . . . .
C11 C 0.17540(13) 0.58990(18) 0.64795(7) 0.0155(3) Uani 1 1 d . . . . .
H11 H 0.2238(17) 0.560(2) 0.6891(9) 0.016(4) Uiso 1 1 d . . . . .
C12 C 0.04943(14) 0.62452(18) 0.64896(8) 0.0173(3) Uani 1 1 d . . . . .
H12 H 0.0071(18) 0.615(2) 0.6894(10) 0.021(5) Uiso 1 1 d . . . . .
C13 C -0.01618(13) 0.67515(19) 0.59040(8) 0.0179(3) Uani 1 1 d . . . . .
F13 F -0.13946(8) 0.70468(12) 0.59146(5) 0.0246(2) Uani 1 1 d . . . . .
C14 C 0.03686(14) 0.6968(2) 0.53138(8) 0.0221(3) Uani 1 1 d . . . . .
H14 H -0.011(2) 0.732(3) 0.4924(12) 0.035(6) Uiso 1 1 d . . . . .
C15 C 0.16257(14) 0.6599(2) 0.53053(7) 0.0194(3) Uani 1 1 d . . . . .
H15 H 0.2027(19) 0.669(3) 0.4906(10) 0.027(5) Uiso 1 1 d . . . . .
C16 C 0.33863(14) 0.25394(19) 0.73840(7) 0.0165(3) Uani 1 1 d . . . . .
H16 H 0.3551(18) 0.358(3) 0.7604(9) 0.020(5) Uiso 1 1 d . . . . .
C17 C 0.21880(14) 0.1924(2) 0.71462(7) 0.0182(3) Uani 1 1 d . . . . .
H17 H 0.142(2) 0.254(3) 0.7168(11) 0.030(5) Uiso 1 1 d . . . . .
C18 C 0.23713(14) 0.03527(19) 0.68456(7) 0.0179(3) Uani 1 1 d . . . . .
H18 H 0.1741(19) -0.031(3) 0.6607(10) 0.027(5) Uiso 1 1 d . . . . .
C19 C 0.36683(14) -0.01101(18) 0.69698(7) 0.0171(3) Uani 1 1 d . . . . .
H19 H 0.4023(19) -0.111(3) 0.6817(10) 0.025(5) Uiso 1 1 d . . . . .
C20 C 0.42875(13) 0.12181(19) 0.73064(7) 0.0166(3) Uani 1 1 d . . . . .
H20 H 0.5150(19) 0.130(2) 0.7438(9) 0.019(5) Uiso 1 1 d . . . . .
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -2 0.1236
0 -1 2 0.1156
0 0 -1 0.0990
0 0 1 0.1028
-1 2 -2 0.1323
1 -2 2 0.1350
-1 2 0 0.1650
0 -1 -1 0.1694
-1 2 1 0.1751
-1 0 2 0.1178
1 0 -2 0.1178
2 0 -1 0.1266
-2 0 1 0.1190
2 2 -1 0.1868
0 1 5 0.1241
1 -1 5 0.1021
-3 0 -5 0.1305
1 3 5 0.1597
3 -1 5 0.1124
-5 1 -1 0.1293
5 -1 1 0.1165
1 5 3 0.1640
-1 0 5 0.0972
1 -5 1 0.1562
-3 1 -11 0.1122
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
C1 Ni1 Cl1 94.42(4) . . ?
C1 Ni1 C16 102.33(6) . . ?
C1 Ni1 C17 126.58(6) . . ?
C1 Ni1 C18 164.93(6) . . ?
C1 Ni1 C19 145.60(6) . . ?
C1 Ni1 C20 112.54(6) . . ?
C16 Ni1 Cl1 162.73(4) . . ?
C16 Ni1 C17 39.40(6) . . ?
C16 Ni1 C18 65.62(6) . . ?
C16 Ni1 C19 64.98(6) . . ?
C16 Ni1 C20 39.86(5) . . ?
C17 Ni1 Cl1 125.25(4) . . ?
C17 Ni1 C19 64.67(6) . . ?
C17 Ni1 C20 65.28(6) . . ?
C18 Ni1 Cl1 97.16(4) . . ?
C18 Ni1 C17 38.35(6) . . ?
C18 Ni1 C19 39.31(6) . . ?
C18 Ni1 C20 64.67(6) . . ?
C19 Ni1 Cl1 103.00(4) . . ?
C20 Ni1 Cl1 135.47(4) . . ?
C20 Ni1 C19 37.16(6) . . ?
C1 N1 C3 111.46(11) . . ?
C1 N1 C4 125.30(12) . . ?
C3 N1 C4 123.16(11) . . ?
N1 C1 Ni1 127.15(10) . . ?
N1 C1 N2 103.77(11) . . ?
N2 C1 Ni1 128.71(10) . . ?
C1 N2 C2 111.64(11) . . ?
C1 N2 C10 125.21(12) . . ?
C2 N2 C10 123.14(12) . . ?
N2 C2 H2 121.5(12) . . ?
C3 C2 N2 106.34(12) . . ?
C3 C2 H2 132.2(12) . . ?
N1 C3 H3 123.3(12) . . ?
C2 C3 N1 106.79(12) . . ?
C2 C3 H3 129.7(12) . . ?
C5 C4 N1 120.76(12) . . ?
C9 C4 N1 118.07(12) . . ?
C9 C4 C5 121.17(13) . . ?
C4 C5 H5 119.8(12) . . ?
C4 C5 C6 119.38(13) . . ?
C6 C5 H5 120.8(12) . . ?
C5 C6 H6 121.4(11) . . ?
C7 C6 C5 118.32(14) . . ?
C7 C6 H6 120.3(11) . . ?
F7 C7 C6 118.70(13) . . ?
F7 C7 C8 118.14(13) . . ?
C8 C7 C6 123.17(14) . . ?
C7 C8 H8 121.0(12) . . ?
C7 C8 C9 118.23(13) . . ?
C9 C8 H8 120.8(12) . . ?
C4 C9 C8 119.71(13) . . ?
C4 C9 H9 120.2(12) . . ?
C8 C9 H9 120.1(12) . . ?
C11 C10 N2 119.07(12) . . ?
C11 C10 C15 121.17(13) . . ?
C15 C10 N2 119.72(13) . . ?
C10 C11 H11 121.2(11) . . ?
C10 C11 C12 119.59(13) . . ?
C12 C11 H11 119.2(11) . . ?
C11 C12 H12 122.3(11) . . ?
C13 C12 C11 118.10(14) . . ?
C13 C12 H12 119.6(11) . . ?
C12 C13 C14 123.47(14) . . ?
F13 C13 C12 117.71(13) . . ?
F13 C13 C14 118.82(13) . . ?
C13 C14 H14 121.2(15) . . ?
C13 C14 C15 118.09(14) . . ?
C15 C14 H14 120.7(15) . . ?
C10 C15 C14 119.51(14) . . ?
C10 C15 H15 119.2(13) . . ?
C14 C15 H15 121.3(13) . . ?
Ni1 C16 H16 124.3(12) . . ?
C17 C16 Ni1 73.60(8) . . ?
C17 C16 H16 125.5(12) . . ?
C17 C16 C20 108.56(13) . . ?
C20 C16 Ni1 73.95(8) . . ?
C20 C16 H16 125.5(12) . . ?
Ni1 C17 H17 125.0(13) . . ?
C16 C17 Ni1 66.99(8) . . ?
C16 C17 H17 124.8(13) . . ?
C18 C17 Ni1 69.52(8) . . ?
C18 C17 C16 106.62(13) . . ?
C18 C17 H17 128.5(13) . . ?
Ni1 C18 H18 122.3(12) . . ?
C17 C18 Ni1 72.13(8) . . ?
C17 C18 H18 125.5(13) . . ?
C17 C18 C19 108.82(13) . . ?
C19 C18 Ni1 72.75(8) . . ?
C19 C18 H18 125.7(13) . . ?
Ni1 C19 H19 123.3(12) . . ?
C18 C19 Ni1 67.93(8) . . ?
C18 C19 H19 124.9(13) . . ?
C20 C19 Ni1 70.87(8) . . ?
C20 C19 C18 107.98(13) . . ?
C20 C19 H19 127.0(13) . . ?
Ni1 C20 H20 123.7(12) . . ?
C16 C20 Ni1 66.19(8) . . ?
C16 C20 H20 125.1(12) . . ?
C19 C20 Ni1 71.97(8) . . ?
C19 C20 C16 107.43(13) . . ?
C19 C20 H20 127.4(12) . . ?
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 Cl1 2.1905(4) . ?
Ni1 C1 1.8879(14) . ?
Ni1 C16 2.0666(14) . ?
Ni1 C17 2.1539(14) . ?
Ni1 C18 2.1201(14) . ?
Ni1 C19 2.1848(14) . ?
Ni1 C20 2.1708(14) . ?
N1 C1 1.3608(17) . ?
N1 C3 1.3949(18) . ?
N1 C4 1.4338(17) . ?
C1 N2 1.3624(18) . ?
N2 C2 1.3959(18) . ?
N2 C10 1.4353(17) . ?
C2 H2 0.96(2) . ?
C2 C3 1.347(2) . ?
C3 H3 0.92(2) . ?
C4 C5 1.391(2) . ?
C4 C9 1.3867(19) . ?
C5 H5 0.95(2) . ?
C5 C6 1.393(2) . ?
C6 H6 0.95(2) . ?
C6 C7 1.381(2) . ?
C7 F7 1.3651(16) . ?
C7 C8 1.377(2) . ?
C8 H8 0.92(2) . ?
C8 C9 1.392(2) . ?
C9 H9 0.94(2) . ?
C10 C11 1.388(2) . ?
C10 C15 1.390(2) . ?
C11 H11 0.966(18) . ?
C11 C12 1.392(2) . ?
C12 H12 0.98(2) . ?
C12 C13 1.378(2) . ?
C13 F13 1.3566(16) . ?
C13 C14 1.379(2) . ?
C14 H14 0.94(2) . ?
C14 C15 1.393(2) . ?
C15 H15 0.95(2) . ?
C16 H16 0.94(2) . ?
C16 C17 1.425(2) . ?
C16 C20 1.448(2) . ?
C17 H17 0.96(2) . ?
C17 C18 1.404(2) . ?
C18 H18 0.95(2) . ?
C18 C19 1.449(2) . ?
C19 H19 0.94(2) . ?
C19 C20 1.388(2) . ?
C20 H20 0.95(2) . ?
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
Ni1 C1 N2 C2 -172.53(10) . . . . ?
Ni1 C1 N2 C10 8.4(2) . . . . ?
Ni1 C16 C17 C18 58.43(10) . . . . ?
Ni1 C16 C20 C19 -60.45(10) . . . . ?
Ni1 C17 C18 C19 63.96(10) . . . . ?
Ni1 C18 C19 C20 59.78(10) . . . . ?
Ni1 C19 C20 C16 56.83(10) . . . . ?
Cl1 Ni1 C1 N1 -88.22(12) . . . . ?
Cl1 Ni1 C1 N2 83.64(12) . . . . ?
N1 C1 N2 C2 0.79(15) . . . . ?
N1 C1 N2 C10 -178.29(12) . . . . ?
N1 C4 C5 C6 -178.66(12) . . . . ?
N1 C4 C9 C8 178.95(12) . . . . ?
C1 N1 C3 C2 0.24(16) . . . . ?
C1 N1 C4 C5 51.51(19) . . . . ?
C1 N1 C4 C9 -128.36(14) . . . . ?
C1 N2 C2 C3 -0.67(16) . . . . ?
C1 N2 C10 C11 53.84(19) . . . . ?
C1 N2 C10 C15 -128.18(15) . . . . ?
N2 C2 C3 N1 0.25(15) . . . . ?
N2 C10 C11 C12 -179.43(13) . . . . ?
N2 C10 C15 C14 -179.77(14) . . . . ?
C2 N2 C10 C11 -125.14(15) . . . . ?
C2 N2 C10 C15 52.84(19) . . . . ?
C3 N1 C1 Ni1 172.84(10) . . . . ?
C3 N1 C1 N2 -0.62(14) . . . . ?
C3 N1 C4 C5 -132.06(14) . . . . ?
C3 N1 C4 C9 48.07(18) . . . . ?
C4 N1 C1 Ni1 -10.38(19) . . . . ?
C4 N1 C1 N2 176.16(12) . . . . ?
C4 N1 C3 C2 -176.63(12) . . . . ?
C4 C5 C6 C7 -0.3(2) . . . . ?
C5 C4 C9 C8 -0.9(2) . . . . ?
C5 C6 C7 F7 178.83(13) . . . . ?
C5 C6 C7 C8 -0.9(2) . . . . ?
C6 C7 C8 C9 1.2(2) . . . . ?
C7 C8 C9 C4 -0.3(2) . . . . ?
F7 C7 C8 C9 -178.55(13) . . . . ?
C9 C4 C5 C6 1.2(2) . . . . ?
C10 N2 C2 C3 178.43(12) . . . . ?
C10 C11 C12 C13 -1.0(2) . . . . ?
C11 C10 C15 C14 -1.8(2) . . . . ?
C11 C12 C13 F13 178.44(13) . . . . ?
C11 C12 C13 C14 -1.5(2) . . . . ?
C12 C13 C14 C15 2.2(2) . . . . ?
C13 C14 C15 C10 -0.5(2) . . . . ?
F13 C13 C14 C15 -177.67(14) . . . . ?
C15 C10 C11 C12 2.6(2) . . . . ?
C16 Ni1 C1 N1 96.04(12) . . . . ?
C16 Ni1 C1 N2 -92.11(13) . . . . ?
C16 C17 C18 Ni1 -56.84(10) . . . . ?
C16 C17 C18 C19 7.11(16) . . . . ?
C17 Ni1 C1 N1 130.68(11) . . . . ?
C17 Ni1 C1 N2 -57.47(14) . . . . ?
C17 C16 C20 Ni1 66.02(10) . . . . ?
C17 C16 C20 C19 5.56(16) . . . . ?
C17 C18 C19 Ni1 -63.56(10) . . . . ?
C17 C18 C19 C20 -3.77(16) . . . . ?
C18 Ni1 C1 N1 131.6(2) . . . . ?
C18 Ni1 C1 N2 -56.5(3) . . . . ?
C18 C19 C20 Ni1 -57.95(10) . . . . ?
C18 C19 C20 C16 -1.12(16) . . . . ?
C19 Ni1 C1 N1 32.59(18) . . . . ?
C19 Ni1 C1 N2 -155.56(11) . . . . ?
C20 Ni1 C1 N1 55.51(13) . . . . ?
C20 Ni1 C1 N2 -132.64(12) . . . . ?
C20 C16 C17 Ni1 -66.24(10) . . . . ?
C20 C16 C17 C18 -7.81(16) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 1.0000 -2.0000 0.0017 -0.1811 0.1697
-0.0000 -1.0000 2.0000 -0.0017 0.1811 -0.1697
0.0000 -0.0000 -1.0000 0.0175 -0.0741 -0.0098
-0.0000 0.0000 1.0000 -0.0175 0.0741 0.0098
-1.0000 2.0000 -2.0000 0.1079 -0.1985 0.3862
1.0000 -2.0000 2.0000 -0.1079 0.1985 -0.3862
-1.0000 2.0000 0.0000 0.0729 -0.0502 0.4057
0.0000 -1.0000 -1.0000 0.0508 -0.0413 -0.1990
-1.0000 2.0000 1.0000 0.0554 0.0239 0.4155
-1.0000 0.0000 2.0000 0.1045 0.1637 0.0468
1.0000 -0.0000 -2.0000 -0.1045 -0.1637 -0.0468
2.0000 0.0000 -1.0000 -0.2615 -0.1050 -0.0643
-2.0000 -0.0000 1.0000 0.2615 0.1050 0.0643
2.0000 2.0000 -1.0000 -0.3281 -0.1707 0.3142
-0.0000 1.0000 5.0000 -0.1208 0.3379 0.2381
1.0000 -1.0000 5.0000 -0.1937 0.3881 -0.1677
-3.0000 -0.0000 -5.0000 0.5059 -0.3244 0.0330
1.0000 3.0000 5.0000 -0.3269 0.2568 0.5892
3.0000 -1.0000 5.0000 -0.4726 0.3572 -0.2222
-5.0000 1.0000 -1.0000 0.6816 -0.0298 0.3158
5.0000 -1.0000 1.0000 -0.6816 0.0298 -0.3158
1.0000 5.0000 3.0000 -0.3585 0.0429 0.9482
-1.0000 0.0000 5.0000 0.0520 0.3862 0.0761
1.0000 -5.0000 1.0000 0.0095 0.2228 -0.9636
-3.0000 1.0000 -11.0000 0.5776 -0.8021 0.1636
