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#$Date: 2024-10-06 11:12:02 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295278 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717026.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_7717026
loop_
_publ_author_name
'Schulz, Annika'
'Hadlington, Terrance J.'
_publ_section_title
;
 Analogous carbene-stabilised
 [MI-(η⁶-tol)]⁺ cations (M = Fe,
 Co, Ni): synthetic access and [carbene·MI]⁺
 transfer.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15795
_journal_page_last               15800
_journal_paper_doi               10.1039/d4dt02372b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C32 H12 B F24, C54 H72 N4 Ni'
_chemical_formula_sum            'C86 H84 B F24 N4 Ni'
_chemical_formula_weight         1699.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-14 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.40(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.690(3)
_cell_length_b                   28.580(6)
_cell_length_c                   17.900(4)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      1.92
_cell_volume                     8538(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            93781
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.876
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             3508
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         16783
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0718
_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)+(0.1193P)²+1.2525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.2316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8626
_reflns_number_total             16783
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02372b2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7717023--7717028.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717026
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.75143(3) 0.55153(2) 0.75211(3) 0.04552(17) Uani 1 1 d . . . . .
N1 N 0.6850(2) 0.64780(11) 0.7393(2) 0.0484(8) Uani 1 1 d . . . . .
N2 N 0.7981(2) 0.64921(11) 0.79642(19) 0.0460(8) Uani 1 1 d . . . . .
F15 F 0.2110(3) 0.22183(12) 1.03135(16) 0.0998(11) Uani 1 1 d . . . . .
F18 F 0.2008(2) 0.05530(11) 0.7928(2) 0.1091(13) Uani 1 1 d . . . . .
F14 F 0.1785(2) 0.15124(14) 1.03581(18) 0.1046(12) Uani 1 1 d . . . . .
F13 F 0.2996(2) 0.16891(17) 1.04360(18) 0.1191(15) Uani 1 1 d . . . . .
C60 C 0.3803(2) 0.26236(13) 0.6578(2) 0.0409(9) Uani 1 1 d . . . . .
H60 H 0.407551 0.281218 0.693517 0.049 Uiso 1 1 calc R U . . .
F17 F 0.2810(3) 0.08150(11) 0.7118(2) 0.1291(17) Uani 1 1 d . . . . .
F16 F 0.3228(2) 0.05553(12) 0.8147(3) 0.1238(14) Uani 1 1 d . . . . .
C16 C 0.8763(2) 0.63792(13) 0.8291(2) 0.0417(9) Uani 1 1 d . . . . .
F3 F 0.51160(19) 0.30919(11) 0.5773(3) 0.1288(17) Uani 1 1 d . . . . .
F2 F 0.55425(19) 0.25027(17) 0.6321(2) 0.1385(19) Uani 1 1 d . . . . .
C63 C 0.2999(2) 0.30463(14) 0.7920(2) 0.0431(9) Uani 1 1 d . . . . .
C1 C 0.7462(2) 0.61921(14) 0.7614(2) 0.0422(9) Uani 1 1 d . . . . .
C58 C 0.3843(3) 0.22080(14) 0.5412(2) 0.0489(10) Uani 1 1 d . . . . .
H58 H 0.412510 0.210959 0.498009 0.059 Uiso 1 1 calc R U . . .
C55 C 0.3012(2) 0.24929(13) 0.6717(2) 0.0413(9) Uani 1 1 d . . . . .
C57 C 0.3052(2) 0.20704(12) 0.55250(19) 0.0482(10) Uani 1 1 d D . . . .
C59 C 0.4208(2) 0.24880(13) 0.5935(2) 0.0429(9) Uani 1 1 d . . . . .
F6 F 0.3136(2) 0.14945(14) 0.4576(2) 0.0945(14) Uani 0.826(4) 1 d D . P A 1
F1 F 0.5363(2) 0.24981(17) 0.5199(2) 0.1392(18) Uani 1 1 d . . . . .
C71 C 0.2528(2) 0.21365(14) 0.8020(2) 0.0435(9) Uani 1 1 d . . . . .
C19 C 1.0238(3) 0.62257(14) 0.8934(2) 0.0488(10) Uani 1 1 d . . . . .
H19 H 1.074682 0.616952 0.915729 0.059 Uiso 1 1 calc R U . . .
N4 N 0.7765(3) 0.45256(12) 0.7999(2) 0.0674(12) Uani 1 1 d . . . . .
C4 C 0.6157(2) 0.63519(13) 0.6947(2) 0.0456(10) Uani 1 1 d . . . . .
N3 N 0.7419(3) 0.45550(12) 0.6849(2) 0.0706(12) Uani 1 1 d . . . . .
C21 C 0.9436(2) 0.63828(13) 0.7831(2) 0.0444(9) Uani 1 1 d . . . . .
C83 C 0.0226(2) 0.29303(15) 0.7685(2) 0.0490(10) Uani 1 1 d . . . . .
C17 C 0.8798(2) 0.63177(13) 0.9068(2) 0.0435(9) Uani 1 1 d . . . . .
C75 C 0.2577(3) 0.12857(14) 0.8172(3) 0.0510(10) Uani 1 1 d . . . . .
C76 C 0.2598(2) 0.16858(15) 0.7727(2) 0.0473(10) Uani 1 1 d . . . . .
H76 H 0.266201 0.165034 0.720277 0.057 Uiso 1 1 calc R U . . .
C68 C 0.2808(3) 0.35161(15) 0.7768(2) 0.0508(10) Uani 1 1 d . . . . .
H68 H 0.238841 0.358353 0.742271 0.061 Uiso 1 1 calc R U . . .
C18 C 0.9560(3) 0.62328(14) 0.9372(2) 0.0495(10) Uani 1 1 d . . . . .
H18 H 0.961215 0.617851 0.989356 0.059 Uiso 1 1 calc R U . . .
C20 C 1.0179(3) 0.62996(14) 0.8176(2) 0.0479(10) Uani 1 1 d . . . . .
H20 H 1.064978 0.629420 0.788146 0.057 Uiso 1 1 calc R U . . .
C56 C 0.2647(2) 0.22147(14) 0.6160(2) 0.0470(10) Uani 1 1 d . . . . .
H56 H 0.210434 0.212268 0.622085 0.056 Uiso 1 1 calc R U . . .
C7 C 0.4813(3) 0.62060(17) 0.6083(3) 0.0615(12) Uani 1 1 d . . . . .
H7 H 0.434803 0.616067 0.578229 0.074 Uiso 1 1 calc R U . . .
C6 C 0.5554(3) 0.62297(15) 0.5757(3) 0.0553(11) Uani 1 1 d . . . . .
H6 H 0.559428 0.618912 0.523203 0.066 Uiso 1 1 calc R U . . .
F10 F 0.4843(3) 0.35842(13) 0.9781(2) 0.1139(17) Uani 0.826(4) 1 d D . P A 1
C62 C 0.5047(3) 0.26458(16) 0.5822(2) 0.0506(10) Uani 1 1 d . . . . .
F5 F 0.2136(3) 0.14592(17) 0.5282(2) 0.121(2) Uani 0.826(4) 1 d D . P A 1
C9 C 0.5409(3) 0.63208(14) 0.7303(2) 0.0510(10) Uani 1 1 d . . . . .
F8 F 0.2965(4) 0.44607(12) 0.7211(3) 0.167(2) Uani 1 1 d . . . . .
C5 C 0.6252(2) 0.63122(14) 0.6176(2) 0.0486(10) Uani 1 1 d . . . . .
C73 C 0.2409(3) 0.17640(16) 0.9249(2) 0.0516(11) Uani 1 1 d . . . . .
C72 C 0.2423(2) 0.21614(15) 0.8800(2) 0.0482(10) Uani 1 1 d . . . . .
H72 H 0.236027 0.245959 0.902660 0.058 Uiso 1 1 calc R U . . .
C25 C 0.9388(3) 0.64943(16) 0.7003(2) 0.0570(11) Uani 1 1 d . . . . .
H25 H 0.883411 0.642122 0.682049 0.068 Uiso 1 1 calc R U . . .
C28 C 0.7556(3) 0.48396(15) 0.7451(3) 0.0577(12) Uani 1 1 d . . . . .
F7 F 0.2289(3) 0.44932(13) 0.8180(4) 0.164(2) Uani 1 1 d . . . . .
F9 F 0.3475(3) 0.46942(12) 0.8199(3) 0.154(2) Uani 1 1 d . . . . .
C74 C 0.2483(3) 0.13199(15) 0.8931(3) 0.0558(12) Uani 1 1 d . . . . .
H74 H 0.246819 0.104711 0.923389 0.067 Uiso 1 1 calc R U . . .
C78 C 0.2639(3) 0.08101(17) 0.7819(3) 0.0685(14) Uani 1 1 d . . . . .
C31 C 0.8003(3) 0.46270(14) 0.8761(3) 0.0573(12) Uani 1 1 d . . . . .
C77 C 0.2335(3) 0.18018(18) 1.0076(3) 0.0615(12) Uani 1 1 d . . . . .
C36 C 0.8821(3) 0.46380(14) 0.8925(3) 0.0556(12) Uani 1 1 d . . . . .
C67 C 0.3214(3) 0.38843(15) 0.8106(3) 0.0554(11) Uani 1 1 d . . . . .
C8 C 0.4742(3) 0.62475(16) 0.6843(3) 0.0567(11) Uani 1 1 d . . . . .
H8 H 0.422668 0.622590 0.706176 0.068 Uiso 1 1 calc R U . . .
C43 C 0.7121(3) 0.46910(15) 0.6117(3) 0.0627(13) Uani 1 1 d . . . . .
B1 B 0.2527(3) 0.26120(15) 0.7489(3) 0.0409(10) Uani 1 1 d . . . . .
C22 C 0.8063(3) 0.63455(15) 0.9556(2) 0.0526(11) Uani 1 1 d . . . . .
H22 H 0.765709 0.653922 0.928291 0.063 Uiso 1 1 calc R U . . .
C48 C 0.7657(3) 0.47866(17) 0.5558(4) 0.0727(15) Uani 1 1 d . . . . .
C64 C 0.3624(3) 0.29758(15) 0.8424(3) 0.0528(11) Uani 1 1 d . . . . .
H64 H 0.378808 0.266436 0.853030 0.063 Uiso 1 1 calc R U . . .
C3 C 0.7700(3) 0.69445(15) 0.7969(3) 0.0578(12) Uani 1 1 d . . . . .
H3 H 0.795476 0.721055 0.818233 0.069 Uiso 1 1 calc R U . . .
C13 C 0.5301(3) 0.63680(16) 0.8142(3) 0.0608(12) Uani 1 1 d . . . . .
H13 H 0.583065 0.645499 0.836759 0.073 Uiso 1 1 calc R U . . .
C35 C 0.9038(3) 0.46770(16) 0.9676(3) 0.0661(13) Uani 1 1 d . . . . .
H35 H 0.958926 0.468440 0.981179 0.079 Uiso 1 1 calc R U . . .
C10 C 0.7053(3) 0.63703(16) 0.5800(3) 0.0555(11) Uani 1 1 d . . . . .
H10 H 0.747932 0.624387 0.614000 0.067 Uiso 1 1 calc R U . . .
C2 C 0.6983(3) 0.69327(15) 0.7608(3) 0.0598(12) Uani 1 1 d . . . . .
H2 H 0.663696 0.719115 0.752002 0.072 Uiso 1 1 calc R U . . .
C66 C 0.3818(3) 0.38022(17) 0.8611(3) 0.0652(13) Uani 1 1 d . . . . .
H66 H 0.409562 0.405399 0.884316 0.078 Uiso 1 1 calc R U . . .
C32 C 0.7409(3) 0.46676(15) 0.9304(4) 0.0690(14) Uani 1 1 d D . . . .
C45 C 0.6014(4) 0.47408(18) 0.5275(3) 0.0766(16) Uani 1 1 d . . . . .
H45 H 0.545664 0.472662 0.516707 0.092 Uiso 1 1 calc R U . . .
C44 C 0.6281(3) 0.46607(16) 0.6003(3) 0.0641(13) Uani 1 1 d . . . . .
C40 C 0.9441(3) 0.46095(16) 0.8318(3) 0.0659(13) Uani 1 1 d . . . . .
H40 H 0.918836 0.444781 0.788050 0.079 Uiso 1 1 calc R U . . .
C47 C 0.7342(4) 0.48674(18) 0.4851(3) 0.0785(16) Uani 1 1 d . . . . .
H47 H 0.769141 0.494401 0.445318 0.094 Uiso 1 1 calc R U . . .
C65 C 0.4016(3) 0.33385(16) 0.8774(2) 0.0705(14) Uani 1 1 d D . . . .
C33 C 0.7660(4) 0.47058(18) 1.0048(4) 0.0797(16) Uani 1 1 d . . . . .
H33 H 0.727443 0.473240 1.043357 0.096 Uiso 1 1 calc R U . . .
F4 F 0.2207(4) 0.20108(13) 0.4474(3) 0.178(4) Uani 0.826(4) 1 d D . P A 1
C70 C 0.2983(4) 0.43752(18) 0.7921(4) 0.0829(18) Uani 1 1 d . . . . .
C46 C 0.6535(4) 0.48387(19) 0.4718(3) 0.0838(18) Uani 1 1 d . . . . .
H46 H 0.633580 0.488824 0.422595 0.101 Uiso 1 1 calc R U . . .
C34 C 0.8464(4) 0.47050(18) 1.0225(3) 0.0768(16) Uani 1 1 d . . . . .
H34 H 0.862580 0.472418 1.073380 0.092 Uiso 1 1 calc R U . . .
F11 F 0.5339(3) 0.3095(3) 0.9004(4) 0.200(4) Uani 0.826(4) 1 d D . P A 1
C41 C 0.9683(4) 0.50983(18) 0.8065(4) 0.0870(18) Uani 1 1 d . . . . .
H41A H 0.921171 0.526367 0.787081 0.130 Uiso 1 1 calc R U . . .
H41B H 1.008686 0.507390 0.767233 0.130 Uiso 1 1 calc R U . . .
H41C H 0.990718 0.527155 0.849070 0.130 Uiso 1 1 calc R U . . .
C49 C 0.5703(3) 0.45596(18) 0.6617(3) 0.0769(16) Uani 1 1 d . . . . .
H49 H 0.601466 0.442007 0.704150 0.092 Uiso 1 1 calc R U . . .
C24 C 0.8221(3) 0.65825(19) 1.0302(3) 0.0749(15) Uani 1 1 d . . . . .
H24A H 0.857804 0.638606 1.060535 0.112 Uiso 1 1 calc R U . . .
H24B H 0.771351 0.662724 1.056385 0.112 Uiso 1 1 calc R U . . .
H24C H 0.847464 0.688709 1.021729 0.112 Uiso 1 1 calc R U . . .
C42 C 1.0201(4) 0.4331(2) 0.8538(4) 0.0913(19) Uani 1 1 d . . . . .
H42A H 1.049242 0.449934 0.893271 0.137 Uiso 1 1 calc R U . . .
H42B H 1.054625 0.429700 0.810094 0.137 Uiso 1 1 calc R U . . .
H42C H 1.004714 0.402098 0.872102 0.137 Uiso 1 1 calc R U . . .
C29 C 0.7773(4) 0.40711(17) 0.7735(4) 0.096(2) Uani 1 1 d . . . . .
H29 H 0.791213 0.379878 0.801113 0.116 Uiso 1 1 calc R U . . .
C30 C 0.7548(4) 0.40878(18) 0.7012(4) 0.101(2) Uani 1 1 d . . . . .
H30 H 0.748881 0.383038 0.668053 0.121 Uiso 1 1 calc R U . . .
C27 C 0.9986(4) 0.6215(2) 0.6539(3) 0.104(2) Uani 1 1 d . . . . .
H27A H 1.052280 0.634809 0.660190 0.156 Uiso 1 1 calc R U . . .
H27B H 0.982938 0.622813 0.601035 0.156 Uiso 1 1 calc R U . . .
H27C H 0.998850 0.588803 0.670595 0.156 Uiso 1 1 calc R U . . .
C37 C 0.6524(3) 0.46676(19) 0.9020(4) 0.075(2) Uani 0.826(4) 1 d D . P A 1
H37 H 0.650807 0.484692 0.854030 0.090 Uiso 0.826(4) 1 calc R U P A 1
C52 C 0.8577(7) 0.4801(4) 0.5745(7) 0.114(5) Uani 0.826(4) 1 d D . P A 1
H52 H 0.865927 0.471390 0.628127 0.136 Uiso 0.826(4) 1 calc R U P A 1
C50 C 0.5309(4) 0.5006(2) 0.6905(4) 0.0926(19) Uani 1 1 d . . . . .
H50A H 0.572262 0.522264 0.708321 0.139 Uiso 1 1 calc R U . . .
H50B H 0.494771 0.492835 0.731587 0.139 Uiso 1 1 calc R U . . .
H50C H 0.500235 0.515304 0.649890 0.139 Uiso 1 1 calc R U . . .
C23 C 0.7704(4) 0.5875(2) 0.9672(4) 0.108(2) Uani 1 1 d . . . . .
H23A H 0.757231 0.573496 0.918631 0.161 Uiso 1 1 calc R U . . .
H23B H 0.721434 0.590528 0.996753 0.161 Uiso 1 1 calc R U . . .
H23C H 0.808712 0.567445 0.993771 0.161 Uiso 1 1 calc R U . . .
C12 C 0.7230(4) 0.68841(18) 0.5651(4) 0.093(2) Uani 1 1 d . . . . .
H12A H 0.682059 0.701226 0.531380 0.140 Uiso 1 1 calc R U . . .
H12B H 0.775836 0.691353 0.541971 0.140 Uiso 1 1 calc R U . . .
H12C H 0.722592 0.705729 0.612348 0.140 Uiso 1 1 calc R U . . .
F12 F 0.4446(5) 0.2874(2) 0.9788(4) 0.245(6) Uani 0.826(4) 1 d D . P A 1
C11 C 0.7103(4) 0.6114(2) 0.5052(4) 0.106(2) Uani 1 1 d . . . . .
H11A H 0.694845 0.578626 0.511950 0.159 Uiso 1 1 calc R U . . .
H11B H 0.765308 0.612974 0.486541 0.159 Uiso 1 1 calc R U . . .
H11C H 0.673936 0.626270 0.469079 0.159 Uiso 1 1 calc R U . . .
C15 C 0.4709(4) 0.6723(3) 0.8366(3) 0.119(3) Uani 1 1 d . . . . .
H15A H 0.496416 0.703191 0.837725 0.178 Uiso 1 1 calc R U . . .
H15B H 0.450559 0.664760 0.886415 0.178 Uiso 1 1 calc R U . . .
H15C H 0.426384 0.672582 0.800648 0.178 Uiso 1 1 calc R U . . .
C51 C 0.5054(4) 0.4210(2) 0.6396(4) 0.113(2) Uani 1 1 d . . . . .
H51A H 0.468675 0.435606 0.603564 0.170 Uiso 1 1 calc R U . . .
H51B H 0.475606 0.411598 0.684119 0.170 Uiso 1 1 calc R U . . .
H51C H 0.530211 0.393439 0.616944 0.170 Uiso 1 1 calc R U . . .
C26 C 0.9551(6) 0.7002(2) 0.6866(3) 0.128(3) Uani 1 1 d . . . . .
H26A H 0.919916 0.719208 0.718008 0.192 Uiso 1 1 calc R U . . .
H26B H 0.944953 0.707485 0.633922 0.192 Uiso 1 1 calc R U . . .
H26C H 1.011154 0.707107 0.699027 0.192 Uiso 1 1 calc R U . . .
C38 C 0.5981(5) 0.4917(3) 0.9564(4) 0.109(3) Uani 0.826(4) 1 d D . P A 1
H38A H 0.596973 0.474386 1.003705 0.163 Uiso 0.826(4) 1 calc R U P A 1
H38B H 0.543735 0.493387 0.935471 0.163 Uiso 0.826(4) 1 calc R U P A 1
H38C H 0.618284 0.523387 0.965409 0.163 Uiso 0.826(4) 1 calc R U P A 1
C54 C 0.8895(10) 0.5291(4) 0.5620(10) 0.221(10) Uani 0.826(4) 1 d D . P A 1
H54A H 0.946851 0.530000 0.573936 0.332 Uiso 0.826(4) 1 calc R U P A 1
H54B H 0.860942 0.551099 0.594408 0.332 Uiso 0.826(4) 1 calc R U P A 1
H54C H 0.881144 0.538032 0.509669 0.332 Uiso 0.826(4) 1 calc R U P A 1
C14 C 0.5044(9) 0.5901(3) 0.8473(4) 0.223(7) Uani 1 1 d . . . . .
H14A H 0.505468 0.592199 0.901977 0.335 Uiso 1 1 calc R U . . .
H14B H 0.541306 0.565544 0.831039 0.335 Uiso 1 1 calc R U . . .
H14C H 0.450004 0.582654 0.830296 0.335 Uiso 1 1 calc R U . . .
C53 C 0.8997(8) 0.4445(4) 0.5258(11) 0.325(16) Uani 0.826(4) 1 d D . P A 1
H53A H 0.869950 0.440866 0.478706 0.487 Uiso 0.826(4) 1 calc R U P A 1
H53B H 0.901982 0.414363 0.551787 0.487 Uiso 0.826(4) 1 calc R U P A 1
H53C H 0.954177 0.455271 0.515267 0.487 Uiso 0.826(4) 1 calc R U P A 1
F19 F -0.04913(17) 0.24606(9) 0.85361(16) 0.0726(8) Uani 1 1 d . . . . .
F21 F -0.02158(19) 0.31542(10) 0.88730(16) 0.0811(9) Uani 1 1 d . . . . .
F20 F -0.11245(17) 0.30198(12) 0.80407(17) 0.0861(10) Uani 1 1 d . . . . .
C84 C 0.0991(2) 0.27554(13) 0.7824(2) 0.0433(9) Uani 1 1 d . . . . .
H84 H 0.109707 0.261157 0.829316 0.052 Uiso 1 1 calc R U . . .
C79 C 0.1609(2) 0.27825(14) 0.7304(2) 0.0444(9) Uani 1 1 d . . . . .
C86 C -0.0394(3) 0.28902(16) 0.8275(3) 0.0547(11) Uani 1 1 d . . . . .
F22 F -0.03086(17) 0.3385(2) 0.5545(2) 0.134(3) Uani 0.826(4) 1 d D . P A 1
C80 C 0.1405(3) 0.29936(18) 0.6625(3) 0.0629(13) Uani 1 1 d . . . . .
H80 H 0.180930 0.303211 0.625854 0.076 Uiso 1 1 calc R U . . .
F23 F 0.0747(4) 0.3810(2) 0.5687(4) 0.194(4) Uani 0.826(4) 1 d D . P A 1
C82 C 0.0036(3) 0.31317(18) 0.7006(3) 0.0686(14) Uani 1 1 d . . . . .
H82 H -0.048455 0.325400 0.691113 0.082 Uiso 1 1 calc R U . . .
F24 F 0.0828(3) 0.3138(3) 0.5161(2) 0.180(4) Uani 0.826(4) 1 d D . P A 1
C81 C 0.0630(3) 0.31502(18) 0.6464(2) 0.0764(16) Uani 1 1 d D . . . .
C85 C 0.0466(2) 0.3370(2) 0.5724(3) 0.146(4) Uani 1 1 d D . . . .
F22A F -0.0107(13) 0.3697(7) 0.5754(7) 0.142(13) Uiso 0.174(4) 1 d D . P A 2
F23A F 0.1033(10) 0.3652(8) 0.5482(9) 0.114(10) Uiso 0.174(4) 1 d D . P A 2
F24A F 0.0271(16) 0.3070(4) 0.5189(5) 0.35(5) Uiso 0.174(4) 1 d D . P A 2
C69 C 0.4665(3) 0.32260(16) 0.9335(3) 0.134(4) Uani 1 1 d D . . . .
F12A F 0.4429(11) 0.3318(10) 1.0036(3) 0.26(3) Uiso 0.174(4) 1 d D . P A 2
F11A F 0.4896(13) 0.2783(4) 0.9316(12) 0.141(12) Uiso 0.174(4) 1 d D . P A 2
F10A F 0.5321(8) 0.3489(8) 0.9219(13) 0.227(19) Uiso 0.174(4) 1 d D . P A 2
F6A F 0.1833(3) 0.1812(5) 0.4994(7) 0.065(5) Uiso 0.174(4) 1 d D . P A 2
C61 C 0.2633(2) 0.17687(13) 0.4961(2) 0.0674(14) Uani 1 1 d D . . . .
F4A F 0.2832(9) 0.1884(5) 0.4258(3) 0.082(6) Uiso 0.174(4) 1 d D . P A 2
F5A F 0.2798(10) 0.13155(17) 0.5043(8) 0.113(8) Uiso 0.174(4) 1 d D . P A 2
C52A C 0.8535(16) 0.4799(9) 0.5589(15) 0.026(6) Uiso 0.174(4) 1 d D . P A 2
H52A H 0.864795 0.458086 0.601322 0.031 Uiso 0.174(4) 1 calc R U P A 2
C54A C 0.888(2) 0.5255(8) 0.5891(14) 0.039(6) Uiso 0.174(4) 1 d D . P A 2
H54D H 0.939712 0.519504 0.612775 0.058 Uiso 0.174(4) 1 calc R U P A 2
H54E H 0.850823 0.538655 0.625959 0.058 Uiso 0.174(4) 1 calc R U P A 2
H54F H 0.894331 0.547740 0.547902 0.058 Uiso 0.174(4) 1 calc R U P A 2
C53A C 0.9058(15) 0.4593(7) 0.4980(10) 0.022(4) Uiso 0.174(4) 1 d D . P A 2
H53D H 0.882027 0.429976 0.480077 0.032 Uiso 0.174(4) 1 calc R U P A 2
H53E H 0.959455 0.453099 0.518243 0.032 Uiso 0.174(4) 1 calc R U P A 2
H53F H 0.909588 0.481499 0.456477 0.032 Uiso 0.174(4) 1 calc R U P A 2
C37A C 0.6511(5) 0.4628(7) 0.9434(13) 0.053(8) Uiso 0.174(4) 1 d D . P A 2
H37A H 0.635813 0.440075 0.903371 0.064 Uiso 0.174(4) 1 calc R U P A 2
C38A C 0.6121(16) 0.5072(8) 0.9135(14) 0.061(8) Uiso 0.174(4) 1 d D . P A 2
H38D H 0.556219 0.500731 0.899786 0.092 Uiso 0.174(4) 1 calc R U P A 2
H38E H 0.641144 0.518037 0.869358 0.092 Uiso 0.174(4) 1 calc R U P A 2
H38F H 0.613714 0.531564 0.952081 0.092 Uiso 0.174(4) 1 calc R U P A 2
C39A C 0.6054(14) 0.4428(7) 1.0093(11) 0.052(6) Uiso 0.174(4) 1 d D . P A 2
H39A H 0.578722 0.468168 1.036153 0.079 Uiso 0.174(4) 1 calc R U P A 2
H39B H 0.642883 0.426752 1.043012 0.079 Uiso 0.174(4) 1 calc R U P A 2
H39C H 0.565235 0.420442 0.991027 0.079 Uiso 0.174(4) 1 calc R U P A 2
C39 C 0.6231(4) 0.4173(2) 0.8852(5) 0.113(3) Uani 0.826(4) 1 d D . P A 1
H39D H 0.660173 0.402084 0.850520 0.170 Uiso 0.826(4) 1 calc R U P A 1
H39E H 0.569586 0.418681 0.862466 0.170 Uiso 0.826(4) 1 calc R U P A 1
H39F H 0.620870 0.399266 0.931689 0.170 Uiso 0.826(4) 1 calc R U P A 1
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
C28 Ni1 C1 178.69(19) . . ?
C1 N1 C2 111.5(3) . . ?
C1 N1 C4 127.3(3) . . ?
C2 N1 C4 121.2(3) . . ?
C1 N2 C3 112.2(3) . . ?
C1 N2 C16 127.3(3) . . ?
C3 N2 C16 120.6(3) . . ?
C59 C60 C55 122.5(4) . . ?
C59 C60 H60 118.7 . . ?
C55 C60 H60 118.7 . . ?
C21 C16 C17 123.8(4) . . ?
C21 C16 N2 118.8(4) . . ?
C17 C16 N2 117.1(3) . . ?
C64 C63 C68 115.7(4) . . ?
C64 C63 B1 123.1(4) . . ?
C68 C63 B1 121.2(4) . . ?
N1 C1 N2 103.2(3) . . ?
N1 C1 Ni1 127.2(3) . . ?
N2 C1 Ni1 129.4(3) . . ?
C59 C58 C57 118.8(4) . . ?
C59 C58 H58 120.6 . . ?
C57 C58 H58 120.6 . . ?
C60 C55 C56 115.4(4) . . ?
C60 C55 B1 124.5(4) . . ?
C56 C55 B1 120.0(3) . . ?
C56 C57 C58 120.1(3) . . ?
C56 C57 C61 119.7(3) . . ?
C58 C57 C61 120.2(3) . . ?
C58 C59 C60 120.8(4) . . ?
C58 C59 C62 119.8(4) . . ?
C60 C59 C62 119.4(4) . . ?
C76 C71 C72 115.5(4) . . ?
C76 C71 B1 122.7(4) . . ?
C72 C71 B1 121.8(4) . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C28 N4 C29 111.9(4) . . ?
C28 N4 C31 127.5(4) . . ?
C29 N4 C31 120.4(4) . . ?
C5 C4 C9 123.3(4) . . ?
C5 C4 N1 118.0(4) . . ?
C9 C4 N1 118.4(4) . . ?
C28 N3 C30 112.5(4) . . ?
C28 N3 C43 127.3(4) . . ?
C30 N3 C43 120.1(4) . . ?
C16 C21 C20 116.8(4) . . ?
C16 C21 C25 122.6(4) . . ?
C20 C21 C25 120.5(4) . . ?
C82 C83 C84 120.8(4) . . ?
C82 C83 C86 120.0(4) . . ?
C84 C83 C86 119.2(4) . . ?
C18 C17 C16 116.0(4) . . ?
C18 C17 C22 121.5(4) . . ?
C16 C17 C22 122.5(4) . . ?
C74 C75 C76 120.7(4) . . ?
C74 C75 C78 119.3(4) . . ?
C76 C75 C78 120.0(4) . . ?
C75 C76 C71 122.7(4) . . ?
C75 C76 H76 118.7 . . ?
C71 C76 H76 118.7 . . ?
C67 C68 C63 122.0(4) . . ?
C67 C68 H68 119.0 . . ?
C63 C68 H68 119.0 . . ?
C19 C18 C17 121.8(4) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C57 C56 C55 122.4(4) . . ?
C57 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 C5 121.9(4) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
F2 C62 F3 107.9(5) . . ?
F2 C62 F1 103.3(4) . . ?
F3 C62 F1 103.1(4) . . ?
F2 C62 C59 114.3(4) . . ?
F3 C62 C59 113.3(4) . . ?
F1 C62 C59 113.9(4) . . ?
C8 C9 C4 116.7(4) . . ?
C8 C9 C13 119.8(4) . . ?
C4 C9 C13 123.5(4) . . ?
C4 C5 C6 116.3(4) . . ?
C4 C5 C10 122.6(4) . . ?
C6 C5 C10 121.0(4) . . ?
C72 C73 C74 120.2(4) . . ?
C72 C73 C77 121.1(4) . . ?
C74 C73 C77 118.6(4) . . ?
C73 C72 C71 122.3(4) . . ?
C73 C72 H72 118.9 . . ?
C71 C72 H72 118.9 . . ?
C26 C25 C21 110.8(4) . . ?
C26 C25 C27 107.3(5) . . ?
C21 C25 C27 113.0(4) . . ?
C26 C25 H25 108.5 . . ?
C21 C25 H25 108.5 . . ?
C27 C25 H25 108.5 . . ?
N3 C28 N4 102.4(4) . . ?
N3 C28 Ni1 129.6(3) . . ?
N4 C28 Ni1 127.9(3) . . ?
C75 C74 C73 118.7(4) . . ?
C75 C74 H74 120.7 . . ?
C73 C74 H74 120.7 . . ?
F17 C78 F18 109.7(5) . . ?
F17 C78 F16 105.3(5) . . ?
F18 C78 F16 102.6(4) . . ?
F17 C78 C75 114.6(4) . . ?
F18 C78 C75 113.0(4) . . ?
F16 C78 C75 110.9(5) . . ?
C36 C31 C32 123.3(5) . . ?
C36 C31 N4 117.8(5) . . ?
C32 C31 N4 118.7(4) . . ?
F13 C77 F15 107.6(5) . . ?
F13 C77 F14 103.8(4) . . ?
F15 C77 F14 103.8(4) . . ?
F13 C77 C73 113.2(4) . . ?
F15 C77 C73 114.3(4) . . ?
F14 C77 C73 113.1(4) . . ?
C35 C36 C31 117.0(5) . . ?
C35 C36 C40 121.6(4) . . ?
C31 C36 C40 121.4(4) . . ?
C66 C67 C68 120.9(4) . . ?
C66 C67 C70 119.7(5) . . ?
C68 C67 C70 119.5(5) . . ?
C7 C8 C9 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C48 C43 C44 123.8(5) . . ?
C48 C43 N3 119.3(5) . . ?
C44 C43 N3 116.5(5) . . ?
C79 B1 C55 110.9(3) . . ?
C79 B1 C63 108.2(3) . . ?
C55 B1 C63 108.2(3) . . ?
C79 B1 C71 110.9(3) . . ?
C55 B1 C71 108.3(3) . . ?
C63 B1 C71 110.4(3) . . ?
C23 C22 C17 111.2(4) . . ?
C23 C22 C24 110.4(4) . . ?
C17 C22 C24 113.2(4) . . ?
C23 C22 H22 107.2 . . ?
C17 C22 H22 107.2 . . ?
C24 C22 H22 107.2 . . ?
C43 C48 C47 116.8(5) . . ?
C43 C48 C52A 129.3(12) . . ?
C47 C48 C52A 113.8(12) . . ?
C43 C48 C52 119.5(6) . . ?
C47 C48 C52 123.7(7) . . ?
C65 C64 C63 122.6(4) . . ?
C65 C64 H64 118.7 . . ?
C63 C64 H64 118.7 . . ?
C2 C3 N2 105.9(4) . . ?
C2 C3 H3 127.1 . . ?
N2 C3 H3 127.1 . . ?
C15 C13 C9 114.5(4) . . ?
C15 C13 C14 107.8(7) . . ?
C9 C13 C14 110.0(4) . . ?
C15 C13 H13 108.1 . . ?
C9 C13 H13 108.1 . . ?
C14 C13 H13 108.1 . . ?
C34 C35 C36 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C5 C10 C12 111.0(4) . . ?
C5 C10 C11 113.1(4) . . ?
C12 C10 C11 107.2(5) . . ?
C5 C10 H10 108.5 . . ?
C12 C10 H10 108.5 . . ?
C11 C10 H10 108.5 . . ?
C3 C2 N1 107.3(4) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C67 C66 C65 118.2(4) . . ?
C67 C66 H66 120.9 . . ?
C65 C66 H66 120.9 . . ?
C33 C32 C31 117.4(5) . . ?
C33 C32 C37A 98.6(10) . . ?
C31 C32 C37A 143.5(10) . . ?
C33 C32 C37 126.1(6) . . ?
C31 C32 C37 116.6(5) . . ?
C46 C45 C44 121.2(5) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C44 C43 115.8(5) . . ?
C45 C44 C49 121.0(5) . . ?
C43 C44 C49 123.2(5) . . ?
C36 C40 C41 110.5(4) . . ?
C36 C40 C42 114.2(4) . . ?
C41 C40 C42 109.1(5) . . ?
C36 C40 H40 107.6 . . ?
C41 C40 H40 107.6 . . ?
C42 C40 H40 107.6 . . ?
C46 C47 C48 121.1(6) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C64 C65 C66 120.6(4) . . ?
C64 C65 C69 118.7(4) . . ?
C66 C65 C69 120.6(4) . . ?
C34 C33 C32 120.3(6) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
F8 C70 F7 106.7(6) . . ?
F8 C70 F9 104.5(5) . . ?
F7 C70 F9 103.9(6) . . ?
F8 C70 C67 113.6(5) . . ?
F7 C70 C67 113.3(5) . . ?
F9 C70 C67 114.0(6) . . ?
C45 C46 C47 121.3(6) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C33 C34 C35 121.2(5) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C49 C51 113.4(5) . . ?
C44 C49 C50 111.6(5) . . ?
C51 C49 C50 109.1(5) . . ?
C44 C49 H49 107.5 . . ?
C51 C49 H49 107.5 . . ?
C50 C49 H49 107.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C30 C29 N4 107.0(4) . . ?
C30 C29 H29 126.5 . . ?
N4 C29 H29 126.5 . . ?
C29 C30 N3 106.2(4) . . ?
C29 C30 H30 126.9 . . ?
N3 C30 H30 126.9 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C38 C37 C39 111.8(4) . . ?
C38 C37 C32 111.1(6) . . ?
C39 C37 C32 111.4(5) . . ?
C38 C37 H37 107.4 . . ?
C39 C37 H37 107.4 . . ?
C32 C37 H37 107.4 . . ?
C53 C52 C54 111.9(5) . . ?
C53 C52 C48 108.4(9) . . ?
C54 C52 C48 109.6(10) . . ?
C53 C52 H52 109.0 . . ?
C54 C52 H52 109.0 . . ?
C48 C52 H52 109.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 . . ?
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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?
C83 C84 C79 122.8(4) . . ?
C83 C84 H84 118.6 . . ?
C79 C84 H84 118.6 . . ?
C80 C79 C84 115.3(4) . . ?
C80 C79 B1 121.7(4) . . ?
C84 C79 B1 122.8(4) . . ?
F19 C86 F20 104.7(4) . . ?
F19 C86 F21 105.5(4) . . ?
F20 C86 F21 106.9(4) . . ?
F19 C86 C83 114.2(4) . . ?
F20 C86 C83 113.1(4) . . ?
F21 C86 C83 111.8(4) . . ?
C79 C80 C81 122.5(4) . . ?
C79 C80 H80 118.8 . . ?
C81 C80 H80 118.8 . . ?
C83 C82 C81 117.9(4) . . ?
C83 C82 H82 121.0 . . ?
C81 C82 H82 121.0 . . ?
C82 C81 C80 120.5(4) . . ?
C82 C81 C85 120.5(4) . . ?
C80 C81 C85 118.8(3) . . ?
F23A C85 F24A 109.3(5) . . ?
F23A C85 F22A 95.8(15) . . ?
F24A C85 F22A 107.9(5) . . ?
F22 C85 F23 107.3(4) . . ?
F22 C85 F24 105.9(4) . . ?
F23 C85 F24 105.3(4) . . ?
F23A C85 C81 115.0(5) . . ?
F24A C85 C81 114.4(5) . . ?
F22 C85 C81 113.5(4) . . ?
F22A C85 C81 112.7(5) . . ?
F23 C85 C81 112.2(4) . . ?
F24 C85 C81 112.0(4) . . ?
F11 C69 F10 107.4(4) . . ?
F11A C69 F12A 107.4(5) . . ?
F11 C69 F12 107.0(4) . . ?
F10 C69 F12 105.9(4) . . ?
F11A C69 F10A 107.0(5) . . ?
F12A C69 F10A 106.2(5) . . ?
F11A C69 C65 113.2(5) . . ?
F11 C69 C65 111.6(4) . . ?
F10 C69 C65 113.1(4) . . ?
F12A C69 C65 111.6(5) . . ?
F12 C69 C65 111.4(4) . . ?
F10A C69 C65 111.1(5) . . ?
F4 C61 F6 107.7(4) . . ?
F5A C61 F4A 106.9(4) . . ?
F5A C61 F6A 106.8(4) . . ?
F4A C61 F6A 105.7(4) . . ?
F4 C61 F5 107.2(4) . . ?
F6 C61 F5 103.0(3) . . ?
F4 C61 C57 113.0(3) . . ?
F5A C61 C57 112.9(4) . . ?
F6 C61 C57 113.0(3) . . ?
F4A C61 C57 111.9(4) . . ?
F6A C61 C57 112.1(4) . . ?
F5 C61 C57 112.1(3) . . ?
C48 C52A C53A 123(2) . . ?
C48 C52A C54A 114(2) . . ?
C53A C52A C54A 111.8(5) . . ?
C48 C52A H52A 101.3 . . ?
C53A C52A H52A 101.3 . . ?
C54A C52A H52A 101.3 . . ?
C52A C54A H54D 109.5 . . ?
C52A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C52A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C52A C53A H53D 109.5 . . ?
C52A C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C52A C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C39A C37A C38A 111.9(5) . . ?
C39A C37A C32 130.2(16) . . ?
C38A C37A C32 107.7(15) . . ?
C39A C37A H37A 100.6 . . ?
C38A C37A H37A 100.6 . . ?
C32 C37A H37A 100.6 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C37A C39A H39A 109.5 . . ?
C37A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C39 H39D 109.5 . . ?
C37 C39 H39E 109.5 . . ?
H39D C39 H39E 109.5 . . ?
C37 C39 H39F 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 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 C28 1.936(4) . ?
Ni1 C1 1.944(4) . ?
N1 C1 1.364(5) . ?
N1 C2 1.373(5) . ?
N1 C4 1.447(5) . ?
N2 C1 1.367(5) . ?
N2 C3 1.376(5) . ?
N2 C16 1.462(5) . ?
F15 C77 1.320(6) . ?
F18 C78 1.300(6) . ?
F14 C77 1.337(6) . ?
F13 C77 1.314(6) . ?
C60 C59 1.393(5) . ?
C60 C55 1.396(5) . ?
C60 H60 0.9500 . ?
F17 C78 1.289(6) . ?
F16 C78 1.354(6) . ?
C16 C21 1.398(6) . ?
C16 C17 1.403(5) . ?
F3 C62 1.283(5) . ?
F2 C62 1.280(5) . ?
C63 C64 1.389(6) . ?
C63 C68 1.406(6) . ?
C63 B1 1.658(6) . ?
C58 C59 1.371(6) . ?
C58 C57 1.394(5) . ?
C58 H58 0.9500 . ?
C55 C56 1.411(5) . ?
C55 B1 1.641(6) . ?
C57 C56 1.389(5) . ?
C57 C61 1.498(4) . ?
C59 C62 1.488(6) . ?
F6 C61 1.342(4) . ?
F1 C62 1.306(5) . ?
C71 C76 1.396(6) . ?
C71 C72 1.411(6) . ?
C71 B1 1.658(6) . ?
C19 C20 1.376(6) . ?
C19 C18 1.380(6) . ?
C19 H19 0.9500 . ?
N4 C28 1.372(6) . ?
N4 C29 1.382(6) . ?
N4 C31 1.447(6) . ?
C4 C5 1.395(6) . ?
C4 C9 1.407(6) . ?
N3 C28 1.369(6) . ?
N3 C30 1.383(6) . ?
N3 C43 1.450(6) . ?
C21 C20 1.401(6) . ?
C21 C25 1.517(6) . ?
C83 C82 1.380(6) . ?
C83 C84 1.392(6) . ?
C83 C86 1.488(6) . ?
C17 C18 1.401(6) . ?
C17 C22 1.513(6) . ?
C75 C74 1.373(6) . ?
C75 C76 1.394(6) . ?
C75 C78 1.503(7) . ?
C76 H76 0.9500 . ?
C68 C67 1.388(6) . ?
C68 H68 0.9500 . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C56 H56 0.9500 . ?
C7 C8 1.370(6) . ?
C7 C6 1.373(6) . ?
C7 H7 0.9500 . ?
C6 C5 1.402(6) . ?
C6 H6 0.9500 . ?
F10 C69 1.330(4) . ?
F5 C61 1.345(4) . ?
C9 C8 1.395(6) . ?
C9 C13 1.521(6) . ?
F8 C70 1.295(8) . ?
C5 C10 1.511(6) . ?
C73 C72 1.392(6) . ?
C73 C74 1.397(6) . ?
C73 C77 1.489(7) . ?
C72 H72 0.9500 . ?
C25 C26 1.496(7) . ?
C25 C27 1.529(7) . ?
C25 H25 1.0000 . ?
F7 C70 1.296(7) . ?
F9 C70 1.321(7) . ?
C74 H74 0.9500 . ?
C31 C36 1.394(6) . ?
C31 C32 1.400(7) . ?
C36 C35 1.394(6) . ?
C36 C40 1.508(7) . ?
C67 C66 1.370(7) . ?
C67 C70 1.491(7) . ?
C8 H8 0.9500 . ?
C43 C48 1.375(8) . ?
C43 C44 1.416(7) . ?
B1 C79 1.640(6) . ?
C22 C23 1.488(7) . ?
C22 C24 1.518(6) . ?
C22 H22 1.0000 . ?
C48 C47 1.387(8) . ?
C48 C52A 1.47(3) . ?
C48 C52 1.569(13) . ?
C64 C65 1.374(6) . ?
C64 H64 0.9500 . ?
C3 C2 1.356(6) . ?
C3 H3 0.9500 . ?
C13 C15 1.474(7) . ?
C13 C14 1.522(8) . ?
C13 H13 1.0000 . ?
C35 C34 1.380(8) . ?
C35 H35 0.9500 . ?
C10 C12 1.522(6) . ?
C10 C11 1.529(7) . ?
C10 H10 1.0000 . ?
C2 H2 0.9500 . ?
C66 C65 1.396(6) . ?
C66 H66 0.9500 . ?
C32 C33 1.397(8) . ?
C32 C37A 1.523(5) . ?
C32 C37 1.559(8) . ?
C45 C46 1.357(8) . ?
C45 C44 1.393(7) . ?
C45 H45 0.9500 . ?
C44 C49 1.496(8) . ?
C40 C41 1.524(7) . ?
C40 C42 1.547(7) . ?
C40 H40 1.0000 . ?
C47 C46 1.368(8) . ?
C47 H47 0.9500 . ?
C65 C69 1.507(5) . ?
C33 C34 1.376(8) . ?
C33 H33 0.9500 . ?
F4 C61 1.317(4) . ?
C46 H46 0.9500 . ?
C34 H34 0.9500 . ?
F11 C69 1.330(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C49 C51 1.524(8) . ?
C49 C50 1.526(7) . ?
C49 H49 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C29 C30 1.346(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C37 C38 1.514(4) . ?
C37 C39 1.525(4) . ?
C37 H37 1.0000 . ?
C52 C53 1.514(5) . ?
C52 C54 1.516(5) . ?
C52 H52 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
F12 C69 1.343(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
F19 C86 1.324(5) . ?
F21 C86 1.341(5) . ?
F20 C86 1.338(5) . ?
C84 C79 1.397(5) . ?
C84 H84 0.9500 . ?
C79 C80 1.397(6) . ?
F22 C85 1.331(4) . ?
C80 C81 1.397(6) . ?
C80 H80 0.9500 . ?
F23 C85 1.343(4) . ?
C82 C81 1.394(6) . ?
C82 H82 0.9500 . ?
F24 C85 1.352(4) . ?
C81 C85 1.489(5) . ?
C85 F23A 1.318(5) . ?
C85 F24A 1.325(5) . ?
C85 F22A 1.340(5) . ?
C69 F11A 1.324(5) . ?
C69 F12A 1.342(5) . ?
C69 F10A 1.347(5) . ?
F6A C61 1.343(4) . ?
C61 F5A 1.332(4) . ?
C61 F4A 1.343(4) . ?
C52A C53A 1.520(5) . ?
C52A C54A 1.520(5) . ?
C52A H52A 1.0000 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C37A C39A 1.520(5) . ?
C37A C38A 1.522(5) . ?
C37A H37A 1.0000 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39 H39D 0.9800 . ?
C39 H39E 0.9800 . ?
C39 H39F 0.9800 . ?
