#------------------------------------------------------------------------------
#$Date: 2022-02-08 00:54:25 +0200 (Tue, 08 Feb 2022) $
#$Revision: 272841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129674.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_7129674
loop_
_publ_author_name
'Hadlington, Terrance J.'
'Keil, Philip Maximilian'
_publ_section_title
;
 Accessing cationic tetrylene-nickel(0) systems featuring donor-acceptor
 E-Ni triple bonds (E = Ge, Sn)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00422D
_journal_year                    2022
_chemical_formula_moiety         'C107 H95 B F24 N Ni P3 Si Sn, C6 H6'
_chemical_formula_sum            'C113 H101 B F24 N Ni P3 Si Sn'
_chemical_formula_weight         2238.15
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-03 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                94.60(3)
_cell_angle_beta                 103.40(3)
_cell_angle_gamma                91.59(3)
_cell_formula_units_Z            2
_cell_length_a                   13.245(3)
_cell_length_b                   18.891(4)
_cell_length_c                   22.423(5)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      1.92
_cell_volume                     5434(2)
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_collection       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1473
_diffrn_reflns_av_unetI/netI     0.2006
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            71208
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.436
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       rod
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1323
_refine_ls_number_reflns         21204
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.2219
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1258P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9427
_reflns_number_total             21204
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00422d2.cif
_cod_data_source_block           compound_5
_cod_original_cell_volume        5434.2(2)
_cod_database_code               7129674
_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
Sn1 Sn 0.56191(5) 0.74251(4) 0.74911(3) 0.0366(2) Uani 1 1 d . . . . .
Ni1 Ni 0.41038(8) 0.72285(6) 0.66949(5) 0.0314(3) Uani 1 1 d . . . . .
P2 P 0.45107(17) 0.63644(13) 0.60405(11) 0.0344(6) Uani 1 1 d . . . . .
P1 P 0.28604(17) 0.67612(13) 0.71339(11) 0.0349(6) Uani 1 1 d . . . . .
P3 P 0.38255(17) 0.82852(13) 0.62721(10) 0.0336(5) Uani 1 1 d . . . . .
Si1 Si 0.7501(2) 0.72039(15) 0.87733(12) 0.0435(7) Uani 1 1 d . . . . .
F19 F 0.1039(5) -0.0618(3) 0.8749(3) 0.0683(18) Uani 1 1 d . . . . .
F12 F -0.1101(5) -0.0505(3) 0.6408(3) 0.0716(19) Uani 1 1 d . . . . .
F18 F -0.1467(6) 0.2333(4) 0.9588(3) 0.084(2) Uani 1 1 d . . . . .
F21 F 0.2435(5) -0.0473(3) 0.9475(3) 0.0704(18) Uani 1 1 d . . . . .
F6 F -0.1144(6) 0.3813(6) 0.6290(6) 0.070(3) Uani 0.862(12) 1 d . . P A 1
F11 F -0.0723(6) -0.0427(4) 0.5537(3) 0.088(2) Uani 1 1 d . . . . .
F10 F 0.0293(5) -0.0907(3) 0.6248(4) 0.081(2) Uani 1 1 d . . . . .
F16 F -0.1701(8) 0.1250(4) 0.9518(3) 0.115(3) Uani 1 1 d . . . . .
F20 F 0.1037(6) 0.0001(4) 0.9599(3) 0.095(3) Uani 1 1 d . . . . .
F13 F -0.3422(6) 0.1352(8) 0.6432(4) 0.093(4) Uani 0.862(12) 1 d . . P A 1
N1 N 0.6942(5) 0.7715(4) 0.8171(3) 0.0371(18) Uani 1 1 d . . . . .
C2 C 0.6921(6) 0.9042(5) 0.8367(4) 0.037(2) Uani 1 1 d . . . . .
F8 F 0.3069(6) 0.1821(5) 0.6311(4) 0.109(3) Uani 1 1 d . . . . .
C69 C 0.3712(7) 0.9720(5) 0.6754(4) 0.036(2) Uani 1 1 d . . . . .
H69 H 0.419460 0.984731 0.652179 0.043 Uiso 1 1 calc R U . . .
C1 C 0.7355(6) 0.8442(5) 0.8105(4) 0.037(2) Uani 1 1 d . . . . .
C81 C 0.0194(7) 0.3028(5) 0.7203(5) 0.043(2) Uani 1 1 d . . . . .
H81 H -0.013087 0.273851 0.683896 0.052 Uiso 1 1 calc R U . . .
C65 C 0.2651(6) 0.8848(5) 0.7071(4) 0.034(2) Uani 1 1 d . . . . .
H65 H 0.240379 0.836817 0.705671 0.041 Uiso 1 1 calc R U . . .
C46 C 0.3406(6) 0.5729(5) 0.5676(4) 0.034(2) Uani 1 1 d . . . . .
C40 C 0.4931(7) 0.6629(5) 0.5363(4) 0.035(2) Uani 1 1 d . . . . .
C28 C 0.2715(7) 0.7159(5) 0.7892(4) 0.041(2) Uani 1 1 d . . . . .
C76 C 0.0584(7) 0.2686(5) 0.7741(4) 0.043(2) Uani 1 1 d . . . . .
C64 C 0.3387(6) 0.9013(5) 0.6733(4) 0.032(2) Uani 1 1 d . . . . .
C22 C 0.3050(7) 0.5839(5) 0.7314(4) 0.041(2) Uani 1 1 d . . . . .
C57 C 0.5491(7) 0.5457(5) 0.6895(4) 0.041(2) Uani 1 1 d . . . . .
H57 H 0.497039 0.559224 0.710460 0.049 Uiso 1 1 calc R U . . .
C59 C 0.5784(7) 0.9004(5) 0.6507(5) 0.046(2) Uani 1 1 d . . . . .
H59 H 0.582922 0.889481 0.691853 0.055 Uiso 1 1 calc R U . . .
C52 C 0.5521(6) 0.5766(5) 0.6350(4) 0.035(2) Uani 1 1 d . . . . .
C41 C 0.5721(7) 0.7192(5) 0.5452(4) 0.038(2) Uani 1 1 d . . . . .
H41 H 0.600382 0.742160 0.585101 0.045 Uiso 1 1 calc R U . . .
C92 C -0.0765(7) 0.1736(5) 0.7880(4) 0.035(2) Uani 1 1 d . . . . .
C34 C 0.1515(6) 0.6735(5) 0.6664(4) 0.035(2) Uani 1 1 d . . . . .
C88 C 0.0230(7) 0.0345(5) 0.6365(4) 0.040(2) Uani 1 1 d . . . . .
C102 C 0.1877(7) 0.0520(5) 0.8926(4) 0.041(2) Uani 1 1 d . . . . .
C58 C 0.4910(7) 0.8755(5) 0.6046(4) 0.038(2) Uani 1 1 d . . . . .
C100 C 0.1298(6) 0.1498(5) 0.8279(4) 0.031(2) Uani 1 1 d . . . . .
F9 F 0.2537(7) 0.1099(5) 0.5577(4) 0.126(4) Uani 1 1 d . . . . .
C66 C 0.2279(7) 0.9371(5) 0.7425(4) 0.041(2) Uani 1 1 d . . . . .
H66 H 0.178816 0.924843 0.765290 0.049 Uiso 1 1 calc R U . . .
C105 C 0.2361(7) 0.1745(5) 0.8418(4) 0.041(2) Uani 1 1 d . . . . .
H105 H 0.254381 0.216479 0.825305 0.049 Uiso 1 1 calc R U . . .
C97 C -0.0930(6) 0.1798(5) 0.8470(4) 0.035(2) Uani 1 1 d . . . . .
H97 H -0.034849 0.186423 0.881214 0.042 Uiso 1 1 calc R U . . .
C33 C 0.3264(7) 0.7779(5) 0.8175(4) 0.045(2) Uani 1 1 d . . . . .
H33 H 0.372304 0.800968 0.797590 0.054 Uiso 1 1 calc R U . . .
C84 C 0.0540(6) 0.1408(5) 0.7102(4) 0.036(2) Uani 1 1 d . . . . .
F7 F 0.1833(7) 0.2069(6) 0.5605(5) 0.157(5) Uani 1 1 d . . . . .
C51 C 0.3493(7) 0.5001(5) 0.5612(4) 0.038(2) Uani 1 1 d . . . . .
H51 H 0.414967 0.480526 0.575233 0.046 Uiso 1 1 calc R U . . .
C75 C 0.2855(7) 0.7766(5) 0.5057(4) 0.039(2) Uani 1 1 d . . . . .
H75 H 0.340346 0.744701 0.510356 0.047 Uiso 1 1 calc R U . . .
C36 C 0.0265(7) 0.7241(6) 0.5854(4) 0.051(3) Uani 1 1 d . . . . .
H36 H 0.011650 0.757995 0.555824 0.061 Uiso 1 1 calc R U . . .
C27 C 0.3694(8) 0.5695(6) 0.7874(5) 0.049(3) Uani 1 1 d . . . . .
H27 H 0.398122 0.608214 0.816707 0.059 Uiso 1 1 calc R U . . .
F17 F -0.2991(5) 0.1909(7) 0.9284(3) 0.154(5) Uani 1 1 d . . . . .
C42 C 0.6065(7) 0.7394(5) 0.4953(4) 0.045(2) Uani 1 1 d . . . . .
H42 H 0.661575 0.774568 0.501988 0.055 Uiso 1 1 calc R U . . .
C86 C 0.1431(7) 0.1249(6) 0.6275(4) 0.044(2) Uani 1 1 d . . . . .
C89 C 0.0049(7) 0.0744(5) 0.6878(4) 0.036(2) Uani 1 1 d . . . . .
H89 H -0.043216 0.055470 0.708505 0.043 Uiso 1 1 calc R U . . .
C99 C -0.2033(8) 0.1814(7) 0.9239(5) 0.054(3) Uani 1 1 d . . . . .
C87 C 0.0927(7) 0.0593(6) 0.6054(4) 0.042(2) Uani 1 1 d . . . . .
H87 H 0.105853 0.032851 0.570363 0.050 Uiso 1 1 calc R U . . .
C101 C 0.1105(7) 0.0873(5) 0.8546(4) 0.038(2) Uani 1 1 d . . . . .
H101 H 0.041105 0.068087 0.846166 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1269(7) 0.7219(5) 0.6229(4) 0.043(2) Uani 1 1 d . . . . .
H35 H 0.179511 0.754789 0.618302 0.052 Uiso 1 1 calc R U . . .
C85 C 0.1248(7) 0.1653(6) 0.6783(4) 0.043(2) Uani 1 1 d . . . . .
H85 H 0.160814 0.210134 0.691322 0.052 Uiso 1 1 calc R U . . .
C77 C 0.1025(8) 0.3171(6) 0.8257(5) 0.053(3) Uani 1 1 d . . . . .
H77 H 0.129207 0.298430 0.864052 0.064 Uiso 1 1 calc R U . . .
C37 C -0.0490(7) 0.6774(6) 0.5917(5) 0.052(3) Uani 1 1 d . . . . .
H37 H -0.116781 0.678572 0.566002 0.062 Uiso 1 1 calc R U . . .
F1 F 0.1169(10) 0.4268(5) 0.9271(4) 0.142(4) Uani 1 1 d . . . . .
C53 C 0.6317(7) 0.5586(5) 0.6056(4) 0.043(2) Uani 1 1 d . . . . .
H53 H 0.636608 0.578907 0.568940 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2657(7) 0.5255(5) 0.6886(5) 0.042(2) Uani 1 1 d . . . . .
H23 H 0.223223 0.532908 0.649402 0.051 Uiso 1 1 calc R U . . .
C70 C 0.2813(6) 0.8249(5) 0.5550(4) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.8168(6) 0.8532(5) 0.7800(4) 0.041(2) Uani 1 1 d . . . . .
C47 C 0.2431(6) 0.6011(5) 0.5450(4) 0.038(2) Uani 1 1 d . . . . .
H47 H 0.236042 0.651056 0.548410 0.046 Uiso 1 1 calc R U . . .
C45 C 0.4521(7) 0.6321(5) 0.4770(4) 0.038(2) Uani 1 1 d . . . . .
H45 H 0.401865 0.593661 0.470263 0.045 Uiso 1 1 calc R U . . .
C44 C 0.4843(7) 0.6572(5) 0.4269(4) 0.044(2) Uani 1 1 d . . . . .
H44 H 0.452071 0.637991 0.386198 0.053 Uiso 1 1 calc R U . . .
C96 C -0.1940(7) 0.1766(5) 0.8578(4) 0.038(2) Uani 1 1 d . . . . .
C67 C 0.2625(8) 1.0065(6) 0.7442(4) 0.051(3) Uani 1 1 d . . . . .
H67 H 0.237150 1.042464 0.768235 0.061 Uiso 1 1 calc R U . . .
C91 C -0.0311(7) -0.0350(5) 0.6138(4) 0.041(2) Uani 1 1 d . . . . .
C9 C 0.6244(8) 0.9397(6) 0.9312(4) 0.056(3) Uani 1 1 d . . . . .
H9A H 0.691525 0.925576 0.954812 0.083 Uiso 1 1 calc R U . . .
H9B H 0.569873 0.927373 0.952104 0.083 Uiso 1 1 calc R U . . .
H9C H 0.627208 0.991157 0.928095 0.083 Uiso 1 1 calc R U . . .
C5 C 0.8591(7) 0.9210(5) 0.7801(5) 0.049(3) Uani 1 1 d . . . . .
H5 H 0.915348 0.927305 0.761059 0.059 Uiso 1 1 calc R U . . .
C63 C 0.4877(8) 0.8907(5) 0.5448(5) 0.050(3) Uani 1 1 d . . . . .
H63 H 0.429034 0.874171 0.513028 0.060 Uiso 1 1 calc R U . . .
C54 C 0.7044(7) 0.5097(5) 0.6315(5) 0.047(2) Uani 1 1 d . . . . .
H54 H 0.758293 0.497343 0.611628 0.056 Uiso 1 1 calc R U . . .
C3 C 0.7369(7) 0.9704(5) 0.8330(4) 0.047(2) Uani 1 1 d . . . . .
H3 H 0.708585 1.011496 0.848863 0.056 Uiso 1 1 calc R U . . .
C104 C 0.3133(7) 0.1389(6) 0.8785(4) 0.044(2) Uani 1 1 d . . . . .
C12 C 0.7949(7) 0.7791(6) 0.6794(4) 0.056(3) Uani 1 1 d . . . . .
H12A H 0.720161 0.777789 0.677125 0.084 Uiso 1 1 calc R U . . .
H12B H 0.813300 0.734143 0.660549 0.084 Uiso 1 1 calc R U . . .
H12C H 0.813056 0.818450 0.657215 0.084 Uiso 1 1 calc R U . . .
C24 C 0.2892(8) 0.4568(6) 0.7037(5) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.259978 0.417783 0.674878 0.065 Uiso 1 1 calc R U . . .
C68 C 0.3348(7) 1.0247(5) 0.7107(4) 0.045(2) Uani 1 1 d . . . . .
H68 H 0.358900 1.072755 0.712175 0.054 Uiso 1 1 calc R U . . .
C72 C 0.1271(8) 0.8695(7) 0.4917(5) 0.062(3) Uani 1 1 d . . . . .
H72 H 0.071916 0.901166 0.487452 0.074 Uiso 1 1 calc R U . . .
C8 C 0.5073(7) 0.9332(6) 0.8264(5) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.522118 0.984189 0.825399 0.083 Uiso 1 1 calc R U . . .
H8B H 0.445973 0.926386 0.843095 0.083 Uiso 1 1 calc R U . . .
H8C H 0.494136 0.909724 0.784570 0.083 Uiso 1 1 calc R U . . .
C50 C 0.2625(8) 0.4548(6) 0.5341(4) 0.049(3) Uani 1 1 d . . . . .
H50 H 0.269604 0.404850 0.530582 0.058 Uiso 1 1 calc R U . . .
C93 C -0.1664(6) 0.1661(5) 0.7390(4) 0.039(2) Uani 1 1 d . . . . .
H93 H -0.159446 0.162374 0.697648 0.047 Uiso 1 1 calc R U . . .
C43 C 0.5642(9) 0.7107(6) 0.4364(5) 0.057(3) Uani 1 1 d . . . . .
H43 H 0.588128 0.726557 0.402665 0.068 Uiso 1 1 calc R U . . .
C103 C 0.2904(7) 0.0775(5) 0.9050(4) 0.045(2) Uani 1 1 d . . . . .
H103 H 0.343772 0.054004 0.930833 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6005(7) 0.9011(6) 0.8672(4) 0.047(3) Uani 1 1 d . . . . .
H7 H 0.582003 0.850108 0.870434 0.056 Uiso 1 1 calc R U . . .
F3 F 0.1673(8) 0.5048(4) 0.8725(4) 0.119(3) Uani 1 1 d . . . . .
C56 C 0.6198(8) 0.4955(6) 0.7144(5) 0.056(3) Uani 1 1 d . . . . .
H56 H 0.613751 0.473310 0.750039 0.067 Uiso 1 1 calc R U . . .
C25 C 0.3543(9) 0.4432(7) 0.7599(6) 0.063(3) Uani 1 1 d . . . . .
H25 H 0.371415 0.396152 0.769066 0.075 Uiso 1 1 calc R U . . .
C74 C 0.2120(8) 0.7732(6) 0.4493(4) 0.050(3) Uani 1 1 d . . . . .
H74 H 0.215862 0.739308 0.416306 0.060 Uiso 1 1 calc R U . . .
C62 C 0.5676(8) 0.9295(5) 0.5298(5) 0.052(3) Uani 1 1 d . . . . .
H62 H 0.564285 0.938418 0.488271 0.062 Uiso 1 1 calc R U . . .
C71 C 0.2013(8) 0.8730(6) 0.5474(4) 0.052(3) Uani 1 1 d . . . . .
H71 H 0.197782 0.907588 0.579923 0.063 Uiso 1 1 calc R U . . .
C26 C 0.3930(8) 0.5014(6) 0.8019(5) 0.055(3) Uani 1 1 d . . . . .
H26 H 0.436038 0.494081 0.840892 0.066 Uiso 1 1 calc R U . . .
C95 C -0.2791(7) 0.1691(5) 0.8097(4) 0.044(2) Uani 1 1 d . . . . .
H95 H -0.346948 0.167357 0.816898 0.053 Uiso 1 1 calc R U . . .
C10 C 0.8555(6) 0.7902(5) 0.7476(4) 0.039(2) Uani 1 1 d . . . . .
H10 H 0.840833 0.747035 0.767922 0.047 Uiso 1 1 calc R U . . .
C48 C 0.1566(7) 0.5556(6) 0.5175(4) 0.048(3) Uani 1 1 d . . . . .
H48 H 0.091060 0.574759 0.502116 0.057 Uiso 1 1 calc R U . . .
C38 C -0.0295(8) 0.6287(5) 0.6342(6) 0.058(3) Uani 1 1 d . . . . .
H38 H -0.083281 0.596479 0.638341 0.069 Uiso 1 1 calc R U . . .
C32 C 0.3154(8) 0.8073(6) 0.8751(5) 0.056(3) Uani 1 1 d . . . . .
H32 H 0.351995 0.850521 0.893600 0.067 Uiso 1 1 calc R U . . .
F2 F 0.2605(11) 0.4192(5) 0.9057(4) 0.139(4) Uani 1 1 d . . . . .
C49 C 0.1667(8) 0.4823(6) 0.5126(5) 0.053(3) Uani 1 1 d . . . . .
H49 H 0.107996 0.451290 0.494527 0.063 Uiso 1 1 calc R U . . .
C80 C 0.0252(8) 0.3755(6) 0.7168(5) 0.056(3) Uani 1 1 d . . . . .
C39 C 0.0711(7) 0.6270(5) 0.6719(5) 0.051(3) Uani 1 1 d . . . . .
H39 H 0.084741 0.593296 0.701725 0.061 Uiso 1 1 calc R U . . .
C29 C 0.2054(8) 0.6832(6) 0.8203(5) 0.060(3) Uani 1 1 d . . . . .
H29 H 0.168144 0.640101 0.802308 0.072 Uiso 1 1 calc R U . . .
F4 F 0.0402(10) 0.3937(12) 0.6167(6) 0.193(10) Uani 0.862(12) 1 d . . P A 1
F14 F -0.4326(8) 0.1110(10) 0.7035(5) 0.144(6) Uani 0.862(12) 1 d . . P A 1
C106 C 0.1594(9) -0.0145(6) 0.9176(4) 0.052(3) Uani 1 1 d . . . . .
C14 C 0.9011(9) 0.8253(6) 0.9486(5) 0.066(3) Uani 1 1 d . . . . .
H14A H 0.926391 0.852840 0.988510 0.100 Uiso 1 1 calc R U . . .
H14B H 0.886562 0.857721 0.915969 0.100 Uiso 1 1 calc R U . . .
H14C H 0.954191 0.792837 0.941115 0.100 Uiso 1 1 calc R U . . .
C55 C 0.6997(7) 0.4794(5) 0.6846(4) 0.045(2) Uani 1 1 d . . . . .
H55 H 0.750728 0.447502 0.701216 0.054 Uiso 1 1 calc R U . . .
C73 C 0.1312(8) 0.8224(6) 0.4433(5) 0.065(3) Uani 1 1 d . . . . .
H73 H 0.080461 0.822163 0.405618 0.078 Uiso 1 1 calc R U . . .
C30 C 0.1930(9) 0.7120(7) 0.8765(5) 0.063(3) Uani 1 1 d . . . . .
H30 H 0.144992 0.690448 0.895917 0.075 Uiso 1 1 calc R U . . .
C79 C 0.0712(9) 0.4209(6) 0.7695(6) 0.063(3) Uani 1 1 d . . . . .
H79 H 0.076210 0.471001 0.768112 0.075 Uiso 1 1 calc R U . . .
C78 C 0.1089(9) 0.3894(5) 0.8236(5) 0.057(3) Uani 1 1 d . . . . .
C17 C 0.8249(9) 0.6144(6) 0.8006(6) 0.072(3) Uani 1 1 d . . . . .
H17A H 0.885595 0.594887 0.788392 0.109 Uiso 1 1 calc R U . . .
H17B H 0.784021 0.638912 0.766924 0.109 Uiso 1 1 calc R U . . .
H17C H 0.782000 0.575576 0.810015 0.109 Uiso 1 1 calc R U . . .
C90 C 0.2182(8) 0.1573(7) 0.5925(5) 0.058(3) Uani 1 1 d . . . . .
F23 F 0.4377(8) 0.2324(9) 0.9118(10) 0.182(8) Uani 0.862(12) 1 d . . P A 1
C98 C -0.3588(8) 0.1588(7) 0.6960(6) 0.065(3) Uani 1 1 d . . . . .
C13 C 0.8008(8) 0.7820(6) 0.9489(4) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.746447 0.817337 0.950291 0.065 Uiso 1 1 calc R U . . .
F22 F 0.4888(8) 0.1344(12) 0.9309(11) 0.201(9) Uani 0.862(12) 1 d . . P A 1
C60 C 0.6585(7) 0.9407(6) 0.6374(5) 0.054(3) Uani 1 1 d . . . . .
H60 H 0.716326 0.958363 0.669248 0.065 Uiso 1 1 calc R U . . .
C31 C 0.2513(9) 0.7727(6) 0.9041(5) 0.062(3) Uani 1 1 d . . . . .
H31 H 0.246618 0.790802 0.944063 0.075 Uiso 1 1 calc R U . . .
C61 C 0.6527(8) 0.9551(6) 0.5764(5) 0.061(3) Uani 1 1 d . . . . .
H61 H 0.707169 0.982379 0.566821 0.073 Uiso 1 1 calc R U . . .
C16 C 0.8609(8) 0.6670(6) 0.8578(5) 0.062(3) Uani 1 1 d . . . . .
H16 H 0.908956 0.702575 0.846505 0.074 Uiso 1 1 calc R U . . .
C11 C 0.9736(7) 0.7956(6) 0.7519(5) 0.060(3) Uani 1 1 d . . . . .
H11A H 0.988897 0.832187 0.726291 0.090 Uiso 1 1 calc R U . . .
H11B H 0.996133 0.749671 0.737442 0.090 Uiso 1 1 calc R U . . .
H11C H 1.010664 0.808251 0.794813 0.090 Uiso 1 1 calc R U . . .
F5 F -0.0293(13) 0.4756(6) 0.6642(9) 0.180(9) Uani 0.862(12) 1 d . . P A 1
C4 C 0.8222(8) 0.9792(6) 0.8067(5) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.853888 1.025097 0.807488 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6369(8) 0.6597(6) 0.8824(5) 0.062(3) Uani 1 1 d . . . . .
H19 H 0.599749 0.644631 0.838935 0.074 Uiso 1 1 calc R U . . .
C94 C -0.2658(7) 0.1640(5) 0.7510(4) 0.045(2) Uani 1 1 d . . . . .
C20 C 0.5560(8) 0.6997(6) 0.9120(5) 0.060(3) Uani 1 1 d . . . . .
H20A H 0.497283 0.666882 0.911815 0.089 Uiso 1 1 calc R U . . .
H20B H 0.530973 0.739675 0.888240 0.089 Uiso 1 1 calc R U . . .
H20C H 0.589043 0.717605 0.954515 0.089 Uiso 1 1 calc R U . . .
C15 C 0.8181(9) 0.7467(7) 1.0094(5) 0.067(3) Uani 1 1 d . . . . .
H15A H 0.871571 0.711722 1.010451 0.100 Uiso 1 1 calc R U . . .
H15B H 0.753077 0.722916 1.012432 0.100 Uiso 1 1 calc R U . . .
H15C H 0.840841 0.783040 1.044136 0.100 Uiso 1 1 calc R U . . .
C21 C 0.6648(10) 0.5906(6) 0.9129(6) 0.078(4) Uani 1 1 d . . . . .
H21A H 0.700355 0.602124 0.956256 0.118 Uiso 1 1 calc R U . . .
H21B H 0.710716 0.564133 0.891678 0.118 Uiso 1 1 calc R U . . .
H21C H 0.601260 0.561593 0.910334 0.118 Uiso 1 1 calc R U . . .
C18 C 0.9272(9) 0.6313(7) 0.9118(6) 0.076(4) Uani 1 1 d . . . . .
H18A H 0.883320 0.597530 0.926657 0.114 Uiso 1 1 calc R U . . .
H18B H 0.958351 0.667628 0.945177 0.114 Uiso 1 1 calc R U . . .
H18C H 0.982362 0.605972 0.897880 0.114 Uiso 1 1 calc R U . . .
F24 F 0.4633(9) 0.1664(13) 0.8438(5) 0.176(8) Uani 0.862(12) 1 d . . P A 1
B03S B 0.0423(8) 0.1847(6) 0.7756(5) 0.042(3) Uani 1 1 d . . . . .
F15 F -0.4029(13) 0.2183(8) 0.6899(8) 0.195(9) Uani 0.862(12) 1 d . . P A 1
C82 C 0.1541(15) 0.4353(8) 0.8803(8) 0.101(5) Uani 1 1 d . . . . .
C108 C -0.1680(15) 0.4075(16) 0.9155(11) 0.261(15) Uiso 1 1 d D . . . .
H108 H -0.104185 0.426772 0.941116 0.313 Uiso 1 1 calc R U . . .
C109 C -0.1727(16) 0.3841(15) 0.8535(12) 0.225(12) Uiso 1 1 d D . . . .
H109 H -0.111949 0.385904 0.837937 0.269 Uiso 1 1 calc R U . . .
C112 C -0.3529(16) 0.3789(16) 0.9001(12) 0.255(15) Uiso 1 1 d D . . . .
H112 H -0.414123 0.378854 0.915256 0.306 Uiso 1 1 calc R U . . .
C110 C -0.269(2) 0.3580(17) 0.8149(8) 0.283(16) Uiso 1 1 d D . . . .
H110 H -0.272165 0.342125 0.773164 0.339 Uiso 1 1 calc R U . . .
C111 C -0.3591(15) 0.3554(14) 0.8380(11) 0.211(11) Uiso 1 1 d D . . . .
H111 H -0.423566 0.337848 0.811875 0.254 Uiso 1 1 calc R U . . .
C113 C -0.257(2) 0.4027(16) 0.9400(7) 0.251(14) Uiso 1 1 d D . . . .
H113 H -0.252242 0.415117 0.982482 0.302 Uiso 1 1 calc R U . . .
C83 C -0.0176(10) 0.4037(7) 0.6553(7) 0.079(4) Uani 1 1 d D . . . .
C107 C 0.4252(8) 0.1677(8) 0.8906(6) 0.069(3) Uani 1 1 d . . . . .
F14A F -0.441(3) 0.168(3) 0.7121(19) 0.033(11) Uiso 0.138(12) 1 d . . P A 2
F15A F -0.354(3) 0.204(2) 0.6558(17) 0.033(11) Uiso 0.138(12) 1 d . . P A 2
F13A F -0.361(6) 0.095(4) 0.665(4) 0.11(3) Uiso 0.138(12) 1 d . . P A 2
F24A F 0.440(2) 0.2208(17) 0.8644(16) 0.009(8) Uiso 0.138(12) 1 d . . P A 2
F22A F 0.482(3) 0.122(2) 0.873(2) 0.031(11) Uiso 0.138(12) 1 d . . P A 2
F23A F 0.472(3) 0.183(2) 0.9499(18) 0.027(11) Uiso 0.138(12) 1 d . . P A 2
F5A F 0.020(4) 0.4662(12) 0.646(2) 0.035(12) Uiso 0.138(12) 1 d D . P A 2
F4A F 0.011(4) 0.364(2) 0.6114(18) 0.037(13) Uiso 0.138(12) 1 d D . P A 2
F6A F -0.1191(13) 0.397(4) 0.649(3) 0.05(2) Uiso 0.138(12) 1 d D . P A 2
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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 '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'
P P 0.1023 0.0942 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 Ni1 173.7(2) . . ?
P2 Ni1 P3 112.87(9) . . ?
P2 Ni1 P1 108.04(10) . . ?
P3 Ni1 P1 118.61(9) . . ?
P2 Ni1 Sn1 104.32(8) . . ?
P3 Ni1 Sn1 105.81(8) . . ?
P1 Ni1 Sn1 106.00(8) . . ?
C52 P2 C40 101.4(4) . . ?
C52 P2 C46 101.7(4) . . ?
C40 P2 C46 101.2(4) . . ?
C52 P2 Ni1 118.1(3) . . ?
C40 P2 Ni1 118.3(3) . . ?
C46 P2 Ni1 113.5(3) . . ?
C22 P1 C34 103.5(4) . . ?
C22 P1 C28 99.3(4) . . ?
C34 P1 C28 102.1(4) . . ?
C22 P1 Ni1 114.0(3) . . ?
C34 P1 Ni1 115.6(3) . . ?
C28 P1 Ni1 119.7(3) . . ?
C64 P3 C70 101.1(4) . . ?
C64 P3 C58 100.3(4) . . ?
C70 P3 C58 100.7(4) . . ?
C64 P3 Ni1 117.3(3) . . ?
C70 P3 Ni1 115.2(3) . . ?
C58 P3 Ni1 119.3(3) . . ?
N1 Si1 C13 108.5(4) . . ?
N1 Si1 C19 102.4(4) . . ?
C13 Si1 C19 113.4(5) . . ?
N1 Si1 C16 111.3(4) . . ?
C13 Si1 C16 109.9(5) . . ?
C19 Si1 C16 111.2(5) . . ?
C1 N1 Si1 123.2(5) . . ?
C1 N1 Sn1 111.2(5) . . ?
Si1 N1 Sn1 125.6(4) . . ?
C3 C2 C1 116.5(8) . . ?
C3 C2 C7 118.0(9) . . ?
C1 C2 C7 125.5(8) . . ?
C64 C69 C68 121.3(8) . . ?
C64 C69 H69 119.3 . . ?
C68 C69 H69 119.3 . . ?
C6 C1 C2 120.9(8) . . ?
C6 C1 N1 120.8(8) . . ?
C2 C1 N1 118.3(7) . . ?
C80 C81 C76 124.6(10) . . ?
C80 C81 H81 117.7 . . ?
C76 C81 H81 117.7 . . ?
C66 C65 C64 121.4(8) . . ?
C66 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
C51 C46 C47 118.8(8) . . ?
C51 C46 P2 123.5(7) . . ?
C47 C46 P2 117.6(7) . . ?
C45 C40 C41 118.3(8) . . ?
C45 C40 P2 123.5(7) . . ?
C41 C40 P2 118.2(7) . . ?
C33 C28 C29 117.6(9) . . ?
C33 C28 P1 121.7(6) . . ?
C29 C28 P1 120.7(8) . . ?
C81 C76 C77 112.7(9) . . ?
C81 C76 B03S 121.7(9) . . ?
C77 C76 B03S 125.3(9) . . ?
C69 C64 C65 117.7(8) . . ?
C69 C64 P3 124.0(6) . . ?
C65 C64 P3 118.3(7) . . ?
C27 C22 C23 117.2(9) . . ?
C27 C22 P1 119.8(8) . . ?
C23 C22 P1 122.7(7) . . ?
C52 C57 C56 122.8(8) . . ?
C52 C57 H57 118.6 . . ?
C56 C57 H57 118.6 . . ?
C60 C59 C58 121.3(9) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C57 C52 C53 118.3(8) . . ?
C57 C52 P2 119.1(6) . . ?
C53 C52 P2 122.5(7) . . ?
C42 C41 C40 119.5(9) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C97 C92 C93 116.3(7) . . ?
C97 C92 B03S 121.4(8) . . ?
C93 C92 B03S 121.9(7) . . ?
C35 C34 C39 116.8(8) . . ?
C35 C34 P1 118.1(6) . . ?
C39 C34 P1 125.2(7) . . ?
C87 C88 C89 120.4(9) . . ?
C87 C88 C91 117.7(9) . . ?
C89 C88 C91 121.8(8) . . ?
C103 C102 C101 119.9(9) . . ?
C103 C102 C106 120.7(9) . . ?
C101 C102 C106 119.3(8) . . ?
C63 C58 C59 118.0(9) . . ?
C63 C58 P3 123.3(8) . . ?
C59 C58 P3 118.6(7) . . ?
C101 C100 C105 114.8(8) . . ?
C101 C100 B03S 123.3(8) . . ?
C105 C100 B03S 121.1(8) . . ?
C67 C66 C65 119.5(9) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C104 C105 C100 121.9(9) . . ?
C104 C105 H105 119.1 . . ?
C100 C105 H105 119.1 . . ?
C92 C97 C96 121.9(8) . . ?
C92 C97 H97 119.0 . . ?
C96 C97 H97 119.0 . . ?
C28 C33 C32 121.3(9) . . ?
C28 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C85 C84 C89 115.6(8) . . ?
C85 C84 B03S 120.6(8) . . ?
C89 C84 B03S 123.4(7) . . ?
C46 C51 C50 120.8(9) . . ?
C46 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C70 C75 C74 122.6(9) . . ?
C70 C75 H75 118.7 . . ?
C74 C75 H75 118.7 . . ?
C37 C36 C35 119.4(10) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C26 C27 C22 122.6(11) . . ?
C26 C27 H27 118.7 . . ?
C22 C27 H27 118.7 . . ?
C43 C42 C41 122.5(9) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C87 C86 C85 123.0(8) . . ?
C87 C86 C90 119.2(9) . . ?
C85 C86 C90 117.7(9) . . ?
C88 C89 C84 123.4(8) . . ?
C88 C89 H89 118.3 . . ?
C84 C89 H89 118.3 . . ?
F18 C99 F17 106.0(10) . . ?
F18 C99 F16 103.1(10) . . ?
F17 C99 F16 108.8(10) . . ?
F18 C99 C96 113.9(8) . . ?
F17 C99 C96 111.9(9) . . ?
F16 C99 C96 112.5(9) . . ?
C88 C87 C86 116.9(9) . . ?
C88 C87 H87 121.5 . . ?
C86 C87 H87 121.5 . . ?
C102 C101 C100 123.6(8) . . ?
C102 C101 H101 118.2 . . ?
C100 C101 H101 118.2 . . ?
C34 C35 C36 122.0(9) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C86 C85 C84 120.7(9) . . ?
C86 C85 H85 119.6 . . ?
C84 C85 H85 119.6 . . ?
C78 C77 C76 123.8(10) . . ?
C78 C77 H77 118.1 . . ?
C76 C77 H77 118.1 . . ?
C36 C37 C38 121.3(9) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C52 C53 C54 118.9(9) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C24 C23 C22 119.9(10) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C75 C70 C71 118.4(8) . . ?
C75 C70 P3 120.5(6) . . ?
C71 C70 P3 121.0(7) . . ?
C5 C6 C1 118.6(9) . . ?
C5 C6 C10 120.9(8) . . ?
C1 C6 C10 120.5(9) . . ?
C48 C47 C46 120.2(9) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C40 C45 C44 120.6(9) . . ?
C40 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C44 C43 120.5(9) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C95 C96 C97 120.3(8) . . ?
C95 C96 C99 122.0(8) . . ?
C97 C96 C99 117.7(8) . . ?
C66 C67 C68 120.4(9) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
F11 C91 F10 104.9(8) . . ?
F11 C91 F12 105.7(8) . . ?
F10 C91 F12 102.6(8) . . ?
F11 C91 C88 114.5(8) . . ?
F10 C91 C88 114.2(8) . . ?
F12 C91 C88 113.9(8) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C5 C6 121.8(9) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C58 C63 C62 122.0(10) . . ?
C58 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C55 C54 C53 122.0(9) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C2 C3 C4 122.6(9) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C105 C104 C103 121.4(9) . . ?
C105 C104 C107 118.9(10) . . ?
C103 C104 C107 119.7(9) . . ?
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 . . ?
C23 C24 C25 122.3(11) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C69 C68 C67 119.6(9) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C73 C72 C71 122.1(10) . . ?
C73 C72 H72 118.9 . . ?
C71 C72 H72 118.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C49 C50 C51 120.5(10) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C94 C93 C92 120.6(8) . . ?
C94 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?
C42 C43 C44 118.5(9) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
C102 C103 C104 118.4(9) . . ?
C102 C103 H103 120.8 . . ?
C104 C103 H103 120.8 . . ?
C9 C7 C2 112.8(8) . . ?
C9 C7 C8 109.7(8) . . ?
C2 C7 C8 109.0(7) . . ?
C9 C7 H7 108.4 . . ?
C2 C7 H7 108.4 . . ?
C8 C7 H7 108.4 . . ?
C55 C56 C57 117.5(9) . . ?
C55 C56 H56 121.2 . . ?
C57 C56 H56 121.2 . . ?
C26 C25 C24 117.3(10) . . ?
C26 C25 H25 121.3 . . ?
C24 C25 H25 121.3 . . ?
C75 C74 C73 117.5(10) . . ?
C75 C74 H74 121.2 . . ?
C73 C74 H74 121.2 . . ?
C63 C62 C61 119.1(10) . . ?
C63 C62 H62 120.5 . . ?
C61 C62 H62 120.5 . . ?
C72 C71 C70 119.5(9) . . ?
C72 C71 H71 120.3 . . ?
C70 C71 H71 120.3 . . ?
C27 C26 C25 120.7(11) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C96 C95 C94 119.3(8) . . ?
C96 C95 H95 120.3 . . ?
C94 C95 H95 120.3 . . ?
C6 C10 C11 113.4(8) . . ?
C6 C10 C12 110.4(8) . . ?
C11 C10 C12 110.2(8) . . ?
C6 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C49 C48 C47 120.0(9) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C37 C38 C39 119.1(9) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C31 C32 C33 118.8(11) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C50 C49 C48 119.7(10) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C81 C80 C79 120.0(10) . . ?
C81 C80 C83 118.2(11) . . ?
C79 C80 C83 121.8(11) . . ?
C34 C39 C38 121.4(9) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C30 C29 C28 121.6(10) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
F19 C106 F20 107.5(9) . . ?
F19 C106 F21 107.2(9) . . ?
F20 C106 F21 105.1(7) . . ?
F19 C106 C102 113.5(7) . . ?
F20 C106 C102 110.4(9) . . ?
F21 C106 C102 112.7(9) . . ?
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 . . ?
C54 C55 C56 120.4(9) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C72 C73 C74 119.8(10) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C29 C30 C31 119.0(9) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C78 C79 C80 117.1(10) . . ?
C78 C79 H79 121.4 . . ?
C80 C79 H79 121.4 . . ?
C77 C78 C79 121.7(11) . . ?
C77 C78 C82 119.5(11) . . ?
C79 C78 C82 118.8(11) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F7 C90 F9 108.3(11) . . ?
F7 C90 F8 107.4(11) . . ?
F9 C90 F8 100.2(9) . . ?
F7 C90 C86 115.4(9) . . ?
F9 C90 C86 113.2(10) . . ?
F8 C90 C86 111.2(9) . . ?
F15 C98 F13 108.5(14) . . ?
F14A C98 F15A 107(3) . . ?
F14A C98 F13A 111(4) . . ?
F15A C98 F13A 104(4) . . ?
F15 C98 F14 106.2(13) . . ?
F13 C98 F14 102.2(12) . . ?
F14A C98 C94 112(2) . . ?
F15 C98 C94 111.6(11) . . ?
F13 C98 C94 116.7(9) . . ?
F15A C98 C94 114.3(19) . . ?
F13A C98 C94 108(3) . . ?
F14 C98 C94 110.8(10) . . ?
C15 C13 C14 108.2(9) . . ?
C15 C13 Si1 115.1(8) . . ?
C14 C13 Si1 114.0(7) . . ?
C15 C13 H13 106.3 . . ?
C14 C13 H13 106.3 . . ?
Si1 C13 H13 106.3 . . ?
C59 C60 C61 119.1(10) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C32 C31 C30 121.5(10) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C62 C61 C60 120.4(9) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C17 C16 C18 111.5(10) . . ?
C17 C16 Si1 112.8(8) . . ?
C18 C16 Si1 115.0(8) . . ?
C17 C16 H16 105.5 . . ?
C18 C16 H16 105.5 . . ?
Si1 C16 H16 105.5 . . ?
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 . . ?
C5 C4 C3 119.2(9) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C21 C19 C20 110.3(9) . . ?
C21 C19 Si1 116.1(8) . . ?
C20 C19 Si1 112.4(8) . . ?
C21 C19 H19 105.7 . . ?
C20 C19 H19 105.7 . . ?
Si1 C19 H19 105.7 . . ?
C95 C94 C93 121.5(9) . . ?
C95 C94 C98 120.8(8) . . ?
C93 C94 C98 117.6(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C76 B03S C100 114.4(8) . . ?
C76 B03S C84 111.4(7) . . ?
C100 B03S C84 103.0(8) . . ?
C76 B03S C92 104.5(8) . . ?
C100 B03S C92 111.3(7) . . ?
C84 B03S C92 112.5(8) . . ?
F1 C82 F3 111.6(14) . . ?
F1 C82 F2 99.1(15) . . ?
F3 C82 F2 99.9(13) . . ?
F1 C82 C78 117.1(13) . . ?
F3 C82 C78 115.1(14) . . ?
F2 C82 C78 111.4(14) . . ?
C109 C108 C113 121.0(4) . . ?
C109 C108 H108 119.5 . . ?
C113 C108 H108 119.5 . . ?
C108 C109 C110 119.4(4) . . ?
C108 C109 H109 120.3 . . ?
C110 C109 H109 120.3 . . ?
C111 C112 C113 121.0(4) . . ?
C111 C112 H112 119.5 . . ?
C113 C112 H112 119.5 . . ?
C109 C110 C111 120.5(4) . . ?
C109 C110 H110 119.8 . . ?
C111 C110 H110 119.8 . . ?
C112 C111 C110 119.4(4) . . ?
C112 C111 H111 120.3 . . ?
C110 C111 H111 120.3 . . ?
C112 C113 C108 118.7(4) . . ?
C112 C113 H113 120.7 . . ?
C108 C113 H113 120.7 . . ?
F5A C83 F6A 117(4) . . ?
F5A C83 F4A 100(3) . . ?
F6A C83 F4A 110(4) . . ?
F4 C83 F6 109.8(17) . . ?
F4 C83 F5 107.9(13) . . ?
F6 C83 F5 100.7(12) . . ?
F4 C83 C80 114.0(11) . . ?
F5A C83 C80 117(2) . . ?
F6A C83 C80 103(4) . . ?
F4A C83 C80 110(3) . . ?
F6 C83 C80 114.3(11) . . ?
F5 C83 C80 109.1(14) . . ?
F24A C107 F22A 104(3) . . ?
F24 C107 F23 103.6(16) . . ?
F24 C107 F22 105.9(15) . . ?
F23 C107 F22 104.7(15) . . ?
F24A C107 F23A 106(3) . . ?
F22A C107 F23A 102(3) . . ?
F24A C107 C104 116.0(17) . . ?
F24 C107 C104 115.2(11) . . ?
F22A C107 C104 111(2) . . ?
F23 C107 C104 113.3(11) . . ?
F22 C107 C104 113.0(12) . . ?
F23A C107 C104 115.0(19) . . ?
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
Sn1 N1 2.066(7) . ?
Sn1 Ni1 2.3552(15) . ?
Ni1 P2 2.267(3) . ?
Ni1 P3 2.281(3) . ?
Ni1 P1 2.296(2) . ?
P2 C52 1.825(9) . ?
P2 C40 1.834(8) . ?
P2 C46 1.856(9) . ?
P1 C22 1.830(10) . ?
P1 C34 1.846(9) . ?
P1 C28 1.856(10) . ?
P3 C64 1.842(9) . ?
P3 C70 1.843(9) . ?
P3 C58 1.856(9) . ?
Si1 N1 1.757(8) . ?
Si1 C13 1.881(10) . ?
Si1 C19 1.892(11) . ?
Si1 C16 1.916(11) . ?
F19 C106 1.324(12) . ?
F12 C91 1.362(10) . ?
F18 C99 1.304(12) . ?
F21 C106 1.354(11) . ?
F6 C83 1.323(14) . ?
F11 C91 1.326(11) . ?
F10 C91 1.345(11) . ?
F16 C99 1.312(13) . ?
F20 C106 1.347(11) . ?
F13 C98 1.301(14) . ?
N1 C1 1.494(11) . ?
C2 C3 1.386(13) . ?
C2 C1 1.431(13) . ?
C2 C7 1.526(12) . ?
F8 C90 1.335(13) . ?
C69 C64 1.386(12) . ?
C69 C68 1.388(12) . ?
C69 H69 0.9500 . ?
C1 C6 1.418(12) . ?
C81 C80 1.383(14) . ?
C81 C76 1.413(13) . ?
C81 H81 0.9500 . ?
C65 C66 1.390(12) . ?
C65 C64 1.409(11) . ?
C65 H65 0.9500 . ?
C46 C51 1.382(12) . ?
C46 C47 1.410(12) . ?
C40 C45 1.389(12) . ?
C40 C41 1.440(12) . ?
C28 C33 1.388(13) . ?
C28 C29 1.398(12) . ?
C76 C77 1.417(14) . ?
C76 B03S 1.597(15) . ?
C22 C27 1.396(13) . ?
C22 C23 1.405(13) . ?
C57 C52 1.403(12) . ?
C57 C56 1.408(14) . ?
C57 H57 0.9500 . ?
C59 C60 1.391(12) . ?
C59 C58 1.403(13) . ?
C59 H59 0.9500 . ?
C52 C53 1.404(12) . ?
C41 C42 1.379(12) . ?
C41 H41 0.9500 . ?
C92 C97 1.388(11) . ?
C92 C93 1.417(12) . ?
C92 B03S 1.671(13) . ?
C34 C35 1.380(12) . ?
C34 C39 1.395(12) . ?
C88 C87 1.373(12) . ?
C88 C89 1.395(12) . ?
C88 C91 1.471(13) . ?
C102 C103 1.388(12) . ?
C102 C101 1.394(12) . ?
C102 C106 1.488(14) . ?
C58 C63 1.385(13) . ?
C100 C101 1.409(12) . ?
C100 C105 1.427(12) . ?
C100 B03S 1.639(13) . ?
F9 C90 1.310(13) . ?
C66 C67 1.372(13) . ?
C66 H66 0.9500 . ?
C105 C104 1.383(13) . ?
C105 H105 0.9500 . ?
C97 C96 1.414(11) . ?
C97 H97 0.9500 . ?
C33 C32 1.405(13) . ?
C33 H33 0.9500 . ?
C84 C85 1.395(12) . ?
C84 C89 1.397(12) . ?
C84 B03S 1.667(14) . ?
F7 C90 1.259(13) . ?
C51 C50 1.400(13) . ?
C51 H51 0.9500 . ?
C75 C70 1.387(12) . ?
C75 C74 1.401(13) . ?
C75 H75 0.9500 . ?
C36 C37 1.355(14) . ?
C36 C35 1.403(13) . ?
C36 H36 0.9500 . ?
C27 C26 1.380(13) . ?
C27 H27 0.9500 . ?
F17 C99 1.313(12) . ?
C42 C43 1.370(14) . ?
C42 H42 0.9500 . ?
C86 C87 1.389(13) . ?
C86 C85 1.391(13) . ?
C86 C90 1.545(13) . ?
C89 H89 0.9500 . ?
C99 C96 1.511(13) . ?
C87 H87 0.9500 . ?
C101 H101 0.9500 . ?
C35 H35 0.9500 . ?
C85 H85 0.9500 . ?
C77 C78 1.372(14) . ?
C77 H77 0.9500 . ?
C37 C38 1.364(14) . ?
C37 H37 0.9500 . ?
F1 C82 1.277(17) . ?
C53 C54 1.412(12) . ?
C53 H53 0.9500 . ?
C23 C24 1.394(13) . ?
C23 H23 0.9500 . ?
C70 C71 1.405(12) . ?
C6 C5 1.383(13) . ?
C6 C10 1.509(13) . ?
C47 C48 1.402(13) . ?
C47 H47 0.9500 . ?
C45 C44 1.402(12) . ?
C45 H45 0.9500 . ?
C44 C43 1.411(14) . ?
C44 H44 0.9500 . ?
C96 C95 1.364(12) . ?
C67 C68 1.398(13) . ?
C67 H67 0.9500 . ?
C9 C7 1.517(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 C4 1.365(14) . ?
C5 H5 0.9500 . ?
C63 C62 1.390(13) . ?
C63 H63 0.9500 . ?
C54 C55 1.374(13) . ?
C54 H54 0.9500 . ?
C3 C4 1.402(13) . ?
C3 H3 0.9500 . ?
C104 C103 1.402(13) . ?
C104 C107 1.521(14) . ?
C12 C10 1.549(13) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C24 C25 1.400(15) . ?
C24 H24 0.9500 . ?
C68 H68 0.9500 . ?
C72 C73 1.360(14) . ?
C72 C71 1.394(13) . ?
C72 H72 0.9500 . ?
C8 C7 1.528(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C50 C49 1.380(14) . ?
C50 H50 0.9500 . ?
C93 C94 1.403(11) . ?
C93 H93 0.9500 . ?
C43 H43 0.9500 . ?
C103 H103 0.9500 . ?
C7 H7 1.0000 . ?
F3 C82 1.349(16) . ?
C56 C55 1.404(13) . ?
C56 H56 0.9500 . ?
C25 C26 1.390(15) . ?
C25 H25 0.9500 . ?
C74 C73 1.427(14) . ?
C74 H74 0.9500 . ?
C62 C61 1.393(15) . ?
C62 H62 0.9500 . ?
C71 H71 0.9500 . ?
C26 H26 0.9500 . ?
C95 C94 1.364(12) . ?
C95 H95 0.9500 . ?
C10 C11 1.545(12) . ?
C10 H10 1.0000 . ?
C48 C49 1.393(14) . ?
C48 H48 0.9500 . ?
C38 C39 1.407(14) . ?
C38 H38 0.9500 . ?
C32 C31 1.365(14) . ?
C32 H32 0.9500 . ?
F2 C82 1.443(19) . ?
C49 H49 0.9500 . ?
C80 C79 1.406(16) . ?
C80 C83 1.508(16) . ?
C39 H39 0.9500 . ?
C29 C30 1.378(14) . ?
C29 H29 0.9500 . ?
F4 C83 1.289(19) . ?
F14 C98 1.361(16) . ?
C14 C13 1.542(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C55 H55 0.9500 . ?
C73 H73 0.9500 . ?
C30 C31 1.383(15) . ?
C30 H30 0.9500 . ?
C79 C78 1.388(15) . ?
C79 H79 0.9500 . ?
C78 C82 1.473(19) . ?
C17 C16 1.532(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
F23 C107 1.268(17) . ?
C98 F14A 1.23(4) . ?
C98 F15 1.284(16) . ?
C98 F15A 1.30(4) . ?
C98 F13A 1.34(8) . ?
C98 C94 1.522(14) . ?
C13 C15 1.533(13) . ?
C13 H13 1.0000 . ?
F22 C107 1.302(16) . ?
C60 C61 1.399(14) . ?
C60 H60 0.9500 . ?
C31 H31 0.9500 . ?
C61 H61 0.9500 . ?
C16 C18 1.536(15) . ?
C16 H16 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
F5 C83 1.375(18) . ?
C4 H4 0.9500 . ?
C19 C21 1.536(14) . ?
C19 C20 1.567(15) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
F24 C107 1.263(15) . ?
C108 C109 1.409(4) . ?
C108 C113 1.415(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.411(4) . ?
C109 H109 0.9500 . ?
C112 C111 1.410(4) . ?
C112 C113 1.412(4) . ?
C112 H112 0.9500 . ?
C110 C111 1.414(4) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C113 H113 0.9500 . ?
C83 F5A 1.319(5) . ?
C83 F6A 1.320(5) . ?
C83 F4A 1.323(5) . ?
C107 F24A 1.23(3) . ?
C107 F22A 1.26(4) . ?
C107 F23A 1.34(4) . ?
