#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:54:30 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568179.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_1568179
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 F4 I2), C7 H8'
_chemical_formula_sum            'C38 H48 F8 I N4 Ni'
_chemical_formula_weight         898.41
_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                105.371(2)
_cell_angle_beta                 98.187(2)
_cell_angle_gamma                103.797(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5397(2)
_cell_length_b                   10.7172(2)
_cell_length_c                   19.4459(5)
_cell_measurement_reflns_used    27798
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3750
_cell_measurement_theta_min      2.4260
_cell_volume                     2006.65(8)
_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    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_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  0.0480
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40222
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_min         2.415
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.334
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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    1.487
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0471P)²+0.9186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7720
_reflns_number_total             8175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2fd00171c2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 1568178--1568180.cif.'
_cod_database_code               1568179
_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.
;
_shelx_estimated_absorpt_t_min   0.308
_shelx_estimated_absorpt_t_max   0.810
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
I001 I 0.75212(2) 0.11347(2) 0.41569(2) 0.01864(6) Uani 1 1 d . . . . .
Ni02 Ni 0.53329(4) 0.26370(4) 0.27777(2) 0.01574(9) Uani 1 1 d . . . . .
F003 F 0.87733(14) -0.13321(14) 0.35782(8) 0.0220(3) Uani 1 1 d . . . . .
F004 F 0.61109(15) 0.47433(16) 0.19234(8) 0.0276(3) Uani 1 1 d . . . . .
F005 F 0.92068(14) 0.20446(13) 0.58002(8) 0.0221(3) Uani 1 1 d . . . . .
F006 F 0.61239(14) 0.24598(15) 0.36589(8) 0.0239(3) Uani 1 1 d . . . . .
F007 F 0.26522(15) 0.08199(14) 0.17153(8) 0.0251(3) Uani 1 1 d . . . . .
F008 F 0.13710(16) 0.09908(16) 0.04692(9) 0.0322(3) Uani 1 1 d . . . . .
F009 F 0.47965(17) 0.49012(17) 0.06896(9) 0.0313(3) Uani 1 1 d . . . . .
F00A F 0.24463(18) 0.29969(16) -0.00770(8) 0.0333(4) Uani 1 1 d . . . . .
N00B N 0.39784(19) 0.44517(19) 0.35852(11) 0.0178(4) Uani 1 1 d . . . . .
N00C N 0.8054(2) 0.29843(19) 0.25323(11) 0.0176(4) Uani 1 1 d . . . . .
N00D N 0.3151(2) 0.23960(19) 0.35573(11) 0.0179(4) Uani 1 1 d . . . . .
N00E N 0.6830(2) 0.0936(2) 0.19912(11) 0.0190(4) Uani 1 1 d . . . . .
C00F C 0.4459(2) 0.2764(2) 0.18845(13) 0.0192(4) Uani 1 1 d . . . . .
C00G C 0.4282(3) 0.3876(3) 0.09402(14) 0.0237(5) Uani 1 1 d . . . . .
C00H C 0.8906(2) 0.2265(2) 0.22443(13) 0.0193(4) Uani 1 1 d . . . . .
C00I C 0.3247(2) 0.1857(2) 0.14773(13) 0.0205(5) Uani 1 1 d . . . . .
C00J C 0.4020(2) 0.3172(2) 0.32860(12) 0.0167(4) Uani 1 1 d . . . . .
C00K C 0.9583(2) 0.1026(2) 0.53917(13) 0.0183(4) Uani 1 1 d . . . . .
C00L C 0.3004(2) 0.0931(2) 0.34010(14) 0.0205(5) Uani 1 1 d . . . . .
H00L H 0.355199 0.069545 0.303332 0.025 Uiso 1 1 calc R U . . .
C00M C 0.2567(2) 0.3184(2) 0.40348(13) 0.0195(4) Uani 1 1 d . . . . .
C00N C 0.2549(3) 0.1908(3) 0.08317(14) 0.0237(5) Uani 1 1 d . . . . .
C00O C 0.9365(2) -0.0663(2) 0.42834(13) 0.0180(4) Uani 1 1 d . . . . .
C00P C 0.4935(2) 0.3767(3) 0.15781(14) 0.0221(5) Uani 1 1 d . . . . .
C00Q C 0.3085(3) 0.2933(3) 0.05555(13) 0.0245(5) Uani 1 1 d . . . . .
C00R C 0.8928(2) 0.0383(2) 0.46691(13) 0.0177(4) Uani 1 1 d . . . . .
C00S C 0.6789(2) 0.2170(2) 0.23797(12) 0.0173(4) Uani 1 1 d . . . . .
C00T C 0.8133(2) 0.0973(2) 0.19012(13) 0.0200(4) Uani 1 1 d . . . . .
C00U C 0.3100(2) 0.4485(2) 0.40575(13) 0.0197(4) Uani 1 1 d . . . . .
C00V C 0.3595(3) 0.0618(3) 0.40787(15) 0.0263(5) Uani 1 1 d . . . . .
H00A H 0.362908 -0.031928 0.393974 0.039 Uiso 1 1 calc R U . . .
H00B H 0.303197 0.074460 0.443662 0.039 Uiso 1 1 calc R U . . .
H00C H 0.450185 0.122949 0.429430 0.039 Uiso 1 1 calc R U . . .
C00W C 0.5595(3) -0.0201(2) 0.16758(14) 0.0239(5) Uani 1 1 d . . . . .
H00W H 0.487266 0.010104 0.189376 0.029 Uiso 1 1 calc R U . . .
C00X C 0.9189(3) 0.4591(3) 0.37591(13) 0.0247(5) Uani 1 1 d . . . . .
H00D H 0.940257 0.553615 0.406092 0.037 Uiso 1 1 calc R U . . .
H00E H 1.002061 0.434348 0.372467 0.037 Uiso 1 1 calc R U . . .
H00F H 0.863684 0.400719 0.398229 0.037 Uiso 1 1 calc R U . . .
C00Y C 0.9151(3) 0.5392(2) 0.26375(14) 0.0243(5) Uani 1 1 d . . . . .
H00G H 0.912513 0.630766 0.288283 0.036 Uiso 1 1 calc R U . . .
H00H H 0.871105 0.512027 0.211981 0.036 Uiso 1 1 calc R U . . .
H00I H 1.008451 0.537605 0.268015 0.036 Uiso 1 1 calc R U . . .
C00Z C 0.1565(3) 0.0069(3) 0.30473(15) 0.0290(5) Uani 1 1 d . . . . .
H00J H 0.152507 -0.089009 0.291697 0.044 Uiso 1 1 calc R U . . .
H00K H 0.125514 0.028529 0.260546 0.044 Uiso 1 1 calc R U . . .
H00M H 0.098935 0.025706 0.339196 0.044 Uiso 1 1 calc R U . . .
C010 C 0.8423(2) 0.4411(2) 0.29952(13) 0.0194(4) Uani 1 1 d . . . . .
H010 H 0.756490 0.462811 0.305445 0.023 Uiso 1 1 calc R U . . .
C011 C 0.1488(3) 0.7864(3) -0.03116(16) 0.0321(6) Uani 1 1 d . . . . .
H011 H 0.130850 0.850391 -0.053954 0.039 Uiso 1 1 calc R U . . .
C012 C 0.8539(3) -0.0214(3) 0.15020(16) 0.0286(5) Uani 1 1 d . . . . .
H01A H 0.944881 0.009614 0.142976 0.043 Uiso 1 1 calc R U . . .
H01B H 0.791828 -0.067456 0.102584 0.043 Uiso 1 1 calc R U . . .
H01C H 0.851684 -0.084270 0.178880 0.043 Uiso 1 1 calc R U . . .
C013 C 0.2236(3) 0.7027(3) -0.05968(15) 0.0293(5) Uani 1 1 d . . . . .
H013 H 0.257288 0.709337 -0.101770 0.035 Uiso 1 1 calc R U . . .
C014 C 0.5168(3) -0.0492(3) 0.08553(15) 0.0321(6) Uani 1 1 d . . . . .
H01D H 0.427589 -0.114690 0.067416 0.048 Uiso 1 1 calc R U . . .
H01E H 0.580990 -0.086422 0.061248 0.048 Uiso 1 1 calc R U . . .
H01F H 0.514214 0.034828 0.075033 0.048 Uiso 1 1 calc R U . . .
C015 C 1.0358(3) 0.2866(3) 0.22783(15) 0.0259(5) Uani 1 1 d . . . . .
H01G H 1.076562 0.213993 0.211072 0.039 Uiso 1 1 calc R U . . .
H01H H 1.081253 0.340553 0.278308 0.039 Uiso 1 1 calc R U . . .
H01I H 1.044793 0.344548 0.196317 0.039 Uiso 1 1 calc R U . . .
C016 C 0.1004(3) 0.7767(3) 0.03031(16) 0.0308(6) Uani 1 1 d . . . . .
H016 H 0.049704 0.834608 0.049568 0.037 Uiso 1 1 calc R U . . .
C017 C 0.4768(3) 0.5591(2) 0.33939(14) 0.0237(5) Uani 1 1 d . . . . .
H017 H 0.531008 0.520936 0.305683 0.028 Uiso 1 1 calc R U . . .
C018 C 0.1503(3) 0.2650(3) 0.44002(15) 0.0253(5) Uani 1 1 d . . . . .
H01J H 0.136854 0.340272 0.476822 0.038 Uiso 1 1 calc R U . . .
H01K H 0.177708 0.202640 0.463744 0.038 Uiso 1 1 calc R U . . .
H01L H 0.066465 0.217003 0.403506 0.038 Uiso 1 1 calc R U . . .
C019 C 0.2483(3) 0.6103(3) -0.02623(17) 0.0348(6) Uani 1 1 d . . . . .
H019 H 0.299125 0.552477 -0.045363 0.042 Uiso 1 1 calc R U . . .
C01A C 0.2878(3) 0.5736(3) 0.45179(15) 0.0263(5) Uani 1 1 d . . . . .
H01M H 0.214205 0.548743 0.475762 0.039 Uiso 1 1 calc R U . . .
H01N H 0.265051 0.627397 0.420880 0.039 Uiso 1 1 calc R U . . .
H01O H 0.369620 0.626738 0.488973 0.039 Uiso 1 1 calc R U . . .
C01B C 0.1249(3) 0.6835(3) 0.06408(15) 0.0300(6) Uani 1 1 d . . . . .
C01C C 0.1995(3) 0.6010(3) 0.03510(18) 0.0359(6) Uani 1 1 d . . . . .
H01P H 0.217533 0.536755 0.057736 0.043 Uiso 1 1 calc R U . . .
C01D C 0.5686(3) -0.1457(3) 0.18862(19) 0.0378(7) Uani 1 1 d . . . . .
H01Q H 0.478987 -0.209811 0.176518 0.057 Uiso 1 1 calc R U . . .
H01R H 0.605689 -0.119772 0.241231 0.057 Uiso 1 1 calc R U . . .
H01S H 0.626920 -0.188253 0.161601 0.057 Uiso 1 1 calc R U . . .
C01E C 0.3846(4) 0.6150(4) 0.2958(2) 0.0519(10) Uani 1 1 d . . . . .
H01T H 0.438631 0.682247 0.277748 0.078 Uiso 1 1 calc R U . . .
H01U H 0.332076 0.657673 0.327305 0.078 Uiso 1 1 calc R U . . .
H01V H 0.324016 0.541098 0.254233 0.078 Uiso 1 1 calc R U . . .
C01F C 0.5749(4) 0.6642(4) 0.4042(2) 0.0647(13) Uani 1 1 d . . . . .
H01W H 0.634343 0.730014 0.387675 0.097 Uiso 1 1 calc R U . . .
H01X H 0.628195 0.620720 0.430390 0.097 Uiso 1 1 calc R U . . .
H01Y H 0.526374 0.710534 0.436974 0.097 Uiso 1 1 calc R U . . .
C01G C 0.0704(4) 0.6711(4) 0.1304(2) 0.0475(8) Uani 1 1 d . . . . .
H01Z H 0.025276 0.575938 0.123183 0.071 Uiso 1 1 calc R U . . .
H012 H 0.006356 0.723792 0.137451 0.071 Uiso 1 1 calc R U . . .
H014 H 0.144215 0.705596 0.173637 0.071 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 0.0181 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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
F006 Ni02 C00F 177.49(9) . . ?
F006 Ni02 C00J 85.79(8) . . ?
C00F Ni02 C00J 92.80(9) . . ?
F006 Ni02 C00S 88.04(8) . . ?
C00F Ni02 C00S 93.47(9) . . ?
C00J Ni02 C00S 173.25(10) . . ?
C00J N00B C00U 110.79(19) . . ?
C00J N00B C017 121.4(2) . . ?
C00U N00B C017 127.8(2) . . ?
C00S N00C C00H 110.94(19) . . ?
C00S N00C C010 121.26(19) . . ?
C00H N00C C010 127.6(2) . . ?
C00J N00D C00M 110.80(19) . . ?
C00J N00D C00L 121.32(19) . . ?
C00M N00D C00L 127.59(19) . . ?
C00S N00E C00T 110.6(2) . . ?
C00S N00E C00W 120.9(2) . . ?
C00T N00E C00W 128.3(2) . . ?
C00I C00F C00P 112.9(2) . . ?
C00I C00F Ni02 122.39(18) . . ?
C00P C00F Ni02 124.66(19) . . ?
F009 C00G C00Q 119.4(2) . . ?
F009 C00G C00P 120.8(2) . . ?
C00Q C00G C00P 119.8(2) . . ?
C00T C00H N00C 106.4(2) . . ?
C00T C00H C015 128.3(2) . . ?
N00C C00H C015 125.2(2) . . ?
F007 C00I C00N 115.3(2) . . ?
F007 C00I C00F 119.5(2) . . ?
C00N C00I C00F 125.2(2) . . ?
N00D C00J N00B 105.5(2) . . ?
N00D C00J Ni02 126.34(17) . . ?
N00B C00J Ni02 126.67(17) . . ?
F005 C00K C00R 119.9(2) . . ?
F005 C00K C00O 118.1(2) . 2_756 ?
C00R C00K C00O 122.0(2) . 2_756 ?
N00D C00L C00Z 112.1(2) . . ?
N00D C00L C00V 111.4(2) . . ?
C00Z C00L C00V 113.2(2) . . ?
N00D C00L H00L 106.5 . . ?
C00Z C00L H00L 106.5 . . ?
C00V C00L H00L 106.5 . . ?
C00U C00M N00D 106.5(2) . . ?
C00U C00M C018 128.2(2) . . ?
N00D C00M C018 125.2(2) . . ?
F008 C00N C00I 121.7(2) . . ?
F008 C00N C00Q 119.6(2) . . ?
C00I C00N C00Q 118.8(2) . . ?
F003 C00O C00K 118.8(2) . 2_756 ?
F003 C00O C00R 119.9(2) . . ?
C00K C00O C00R 121.3(2) 2_756 . ?
F004 C00P C00G 115.9(2) . . ?
F004 C00P C00F 119.6(2) . . ?
C00G C00P C00F 124.5(2) . . ?
F00A C00Q C00G 121.0(2) . . ?
F00A C00Q C00N 120.3(2) . . ?
C00G C00Q C00N 118.7(2) . . ?
C00K C00R C00O 116.7(2) . . ?
C00K C00R I001 120.70(17) . . ?
C00O C00R I001 122.12(18) . . ?
N00C C00S N00E 105.50(19) . . ?
N00C C00S Ni02 125.81(17) . . ?
N00E C00S Ni02 127.98(17) . . ?
C00H C00T N00E 106.6(2) . . ?
C00H C00T C012 128.6(2) . . ?
N00E C00T C012 124.8(2) . . ?
C00M C00U N00B 106.4(2) . . ?
C00M C00U C01A 128.3(2) . . ?
N00B C00U C01A 125.2(2) . . ?
C00L C00V H00A 109.5 . . ?
C00L C00V H00B 109.5 . . ?
H00A C00V H00B 109.5 . . ?
C00L C00V H00C 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00B C00V H00C 109.5 . . ?
N00E C00W C014 111.3(2) . . ?
N00E C00W C01D 112.8(2) . . ?
C014 C00W C01D 112.8(2) . . ?
N00E C00W H00W 106.5 . . ?
C014 C00W H00W 106.5 . . ?
C01D C00W H00W 106.5 . . ?
C010 C00X H00D 109.5 . . ?
C010 C00X H00E 109.5 . . ?
H00D C00X H00E 109.5 . . ?
C010 C00X H00F 109.5 . . ?
H00D C00X H00F 109.5 . . ?
H00E C00X H00F 109.5 . . ?
C010 C00Y H00G 109.5 . . ?
C010 C00Y H00H 109.5 . . ?
H00G C00Y H00H 109.5 . . ?
C010 C00Y H00I 109.5 . . ?
H00G C00Y H00I 109.5 . . ?
H00H C00Y H00I 109.5 . . ?
C00L C00Z H00J 109.5 . . ?
C00L C00Z H00K 109.5 . . ?
H00J C00Z H00K 109.5 . . ?
C00L C00Z H00M 109.5 . . ?
H00J C00Z H00M 109.5 . . ?
H00K C00Z H00M 109.5 . . ?
N00C C010 C00X 110.71(19) . . ?
N00C C010 C00Y 112.7(2) . . ?
C00X C010 C00Y 113.0(2) . . ?
N00C C010 H010 106.7 . . ?
C00X C010 H010 106.7 . . ?
C00Y C010 H010 106.7 . . ?
C016 C011 C013 120.2(2) . . ?
C016 C011 H011 119.9 . . ?
C013 C011 H011 119.9 . . ?
C00T C012 H01A 109.5 . . ?
C00T C012 H01B 109.5 . . ?
H01A C012 H01B 109.5 . . ?
C00T C012 H01C 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 109.5 . . ?
C019 C013 C011 119.2(3) . . ?
C019 C013 H013 120.4 . . ?
C011 C013 H013 120.4 . . ?
C00W C014 H01D 109.5 . . ?
C00W C014 H01E 109.5 . . ?
H01D C014 H01E 109.5 . . ?
C00W C014 H01F 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00H C015 H01G 109.5 . . ?
C00H C015 H01H 109.5 . . ?
H01G C015 H01H 109.5 . . ?
C00H C015 H01I 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 109.5 . . ?
C011 C016 C01B 120.7(3) . . ?
C011 C016 H016 119.6 . . ?
C01B C016 H016 119.6 . . ?
N00B C017 C01F 112.7(2) . . ?
N00B C017 C01E 110.5(2) . . ?
C01F C017 C01E 114.1(3) . . ?
N00B C017 H017 106.3 . . ?
C01F C017 H017 106.3 . . ?
C01E C017 H017 106.3 . . ?
C00M C018 H01J 109.5 . . ?
C00M C018 H01K 109.5 . . ?
H01J C018 H01K 109.5 . . ?
C00M C018 H01L 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
C013 C019 C01C 120.4(3) . . ?
C013 C019 H019 119.8 . . ?
C01C C019 H019 119.8 . . ?
C00U C01A H01M 109.5 . . ?
C00U C01A H01N 109.5 . . ?
H01M C01A H01N 109.5 . . ?
C00U C01A H01O 109.5 . . ?
H01M C01A H01O 109.5 . . ?
H01N C01A H01O 109.5 . . ?
C01C C01B C016 118.4(3) . . ?
C01C C01B C01G 120.7(3) . . ?
C016 C01B C01G 120.9(3) . . ?
C019 C01C C01B 121.1(3) . . ?
C019 C01C H01P 119.4 . . ?
C01B C01C H01P 119.4 . . ?
C00W C01D H01Q 109.5 . . ?
C00W C01D H01R 109.5 . . ?
H01Q C01D H01R 109.5 . . ?
C00W C01D H01S 109.5 . . ?
H01Q C01D H01S 109.5 . . ?
H01R C01D H01S 109.5 . . ?
C017 C01E H01T 109.5 . . ?
C017 C01E H01U 109.5 . . ?
H01T C01E H01U 109.5 . . ?
C017 C01E H01V 109.5 . . ?
H01T C01E H01V 109.5 . . ?
H01U C01E H01V 109.5 . . ?
C017 C01F H01W 109.5 . . ?
C017 C01F H01X 109.5 . . ?
H01W C01F H01X 109.5 . . ?
C017 C01F H01Y 109.5 . . ?
H01W C01F H01Y 109.5 . . ?
H01X C01F H01Y 109.5 . . ?
C01B C01G H01Z 109.5 . . ?
C01B C01G H012 109.5 . . ?
H01Z C01G H012 109.5 . . ?
C01B C01G H014 109.5 . . ?
H01Z C01G H014 109.5 . . ?
H012 C01G H014 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
I001 C00R 2.101(2) . ?
Ni02 F006 1.8731(14) . ?
Ni02 C00F 1.901(2) . ?
Ni02 C00J 1.921(2) . ?
Ni02 C00S 1.924(2) . ?
F003 C00O 1.344(3) . ?
F004 C00P 1.362(3) . ?
F005 C00K 1.348(3) . ?
F007 C00I 1.366(3) . ?
F008 C00N 1.344(3) . ?
F009 C00G 1.347(3) . ?
F00A C00Q 1.342(3) . ?
N00B C00J 1.354(3) . ?
N00B C00U 1.393(3) . ?
N00B C017 1.472(3) . ?
N00C C00S 1.350(3) . ?
N00C C00H 1.399(3) . ?
N00C C010 1.479(3) . ?
N00D C00J 1.347(3) . ?
N00D C00M 1.397(3) . ?
N00D C00L 1.483(3) . ?
N00E C00S 1.352(3) . ?
N00E C00T 1.402(3) . ?
N00E C00W 1.475(3) . ?
C00F C00I 1.384(4) . ?
C00F C00P 1.389(3) . ?
C00G C00Q 1.377(4) . ?
C00G C00P 1.377(4) . ?
C00H C00T 1.358(3) . ?
C00H C015 1.497(3) . ?
C00I C00N 1.384(4) . ?
C00K C00R 1.382(3) . ?
C00K C00O 1.384(3) 2_756 ?
C00L C00Z 1.525(4) . ?
C00L C00V 1.528(3) . ?
C00L H00L 1.0000 . ?
C00M C00U 1.360(3) . ?
C00M C018 1.492(3) . ?
C00N C00Q 1.385(4) . ?
C00O C00R 1.389(3) . ?
C00T C012 1.495(3) . ?
C00U C01A 1.492(3) . ?
C00V H00A 0.9800 . ?
C00V H00B 0.9800 . ?
C00V H00C 0.9800 . ?
C00W C014 1.520(4) . ?
C00W C01D 1.527(4) . ?
C00W H00W 1.0000 . ?
C00X C010 1.526(3) . ?
C00X H00D 0.9800 . ?
C00X H00E 0.9800 . ?
C00X H00F 0.9800 . ?
C00Y C010 1.527(3) . ?
C00Y H00G 0.9800 . ?
C00Y H00H 0.9800 . ?
C00Y H00I 0.9800 . ?
C00Z H00J 0.9800 . ?
C00Z H00K 0.9800 . ?
C00Z H00M 0.9800 . ?
C010 H010 1.0000 . ?
C011 C016 1.384(4) . ?
C011 C013 1.390(4) . ?
C011 H011 0.9500 . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 H01C 0.9800 . ?
C013 C019 1.374(4) . ?
C013 H013 0.9500 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 H01G 0.9800 . ?
C015 H01H 0.9800 . ?
C015 H01I 0.9800 . ?
C016 C01B 1.385(4) . ?
C016 H016 0.9500 . ?
C017 C01F 1.499(4) . ?
C017 C01E 1.528(4) . ?
C017 H017 1.0000 . ?
C018 H01J 0.9800 . ?
C018 H01K 0.9800 . ?
C018 H01L 0.9800 . ?
C019 C01C 1.382(4) . ?
C019 H019 0.9500 . ?
C01A H01M 0.9800 . ?
C01A H01N 0.9800 . ?
C01A H01O 0.9800 . ?
C01B C01C 1.383(4) . ?
C01B C01G 1.509(4) . ?
C01C H01P 0.9500 . ?
C01D H01Q 0.9800 . ?
C01D H01R 0.9800 . ?
C01D H01S 0.9800 . ?
C01E H01T 0.9800 . ?
C01E H01U 0.9800 . ?
C01E H01V 0.9800 . ?
C01F H01W 0.9800 . ?
C01F H01X 0.9800 . ?
C01F H01Y 0.9800 . ?
C01G H01Z 0.9800 . ?
C01G H012 0.9800 . ?
C01G H014 0.9800 . ?
