#------------------------------------------------------------------------------
#$Date: 2022-02-08 00:54:25 +0200 (Tue, 08 Feb 2022) $
#$Revision: 272841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129670.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_7129670
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 Ge N Ni P3 Si, 0.55(C6 F H5), 0.45(C5 H12)'
_chemical_formula_sum            'C112.54 H103.19 B F24.55 Ge N Ni P3 Si'
_chemical_formula_weight         2199.14
_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
;
2022-01-20 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                94.774(10)
_cell_angle_beta                 103.543(11)
_cell_angle_gamma                92.404(12)
_cell_formula_units_Z            2
_cell_length_a                   13.186(3)
_cell_length_b                   18.874(5)
_cell_length_c                   22.343(6)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      1.92
_cell_volume                     5376(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 0.999
_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  0.0346
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            48303
_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         26.000
_diffrn_reflns_theta_min         1.884
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       rod
_exptl_crystal_F_000             2261
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1409
_refine_ls_number_reflns         21106
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0956P)²+3.1248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14000
_reflns_number_total             21106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00422d2.cif
_cod_data_source_block           compound_4
_cod_database_code               7129670
_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
Ge1 Ge 0.55968(3) 0.74777(2) 0.74997(2) 0.02790(12) Uani 1 1 d . . . . .
Ni1 Ni 0.42113(3) 0.72558(2) 0.67576(2) 0.02225(12) Uani 1 1 d . . . . .
P2 P 0.45544(7) 0.63792(5) 0.60744(4) 0.0249(2) Uani 1 1 d . . . . .
P3 P 0.38547(7) 0.82909(5) 0.62883(4) 0.0239(2) Uani 1 1 d . . . . .
P1 P 0.28911(8) 0.67778(5) 0.71518(4) 0.0274(2) Uani 1 1 d . . . . .
Si1 Si 0.73821(10) 0.72143(6) 0.87313(5) 0.0405(3) Uani 1 1 d . . . . .
F18 F -0.1075(2) -0.05132(16) 0.64133(13) 0.0679(9) Uani 1 1 d . . . . .
F3 F 0.2387(2) -0.04631(14) 0.94826(12) 0.0603(8) Uani 1 1 d . . . . .
F1 F 0.1016(2) -0.06132(14) 0.87529(12) 0.0628(8) Uani 1 1 d . . . . .
F11 F -0.1159(4) 0.3833(3) 0.6377(3) 0.0546(13) Uani 0.805(6) 1 d . . P A 1
F23 F -0.1423(4) 0.2307(2) 0.96119(16) 0.0638(12) Uani 0.805(6) 1 d . . P A 1
F16 F 0.0298(2) -0.08816(15) 0.62152(17) 0.0790(10) Uani 1 1 d . . . . .
F17 F -0.0780(3) -0.03990(18) 0.55374(12) 0.0888(12) Uani 1 1 d . . . . .
F20 F -0.3432(3) 0.1412(4) 0.64240(19) 0.0819(18) Uani 0.805(6) 1 d . . P A 1
F2 F 0.0997(3) 0.00116(16) 0.95960(16) 0.0832(11) Uani 1 1 d . . . . .
N1 N 0.6796(2) 0.77313(16) 0.81160(13) 0.0304(7) Uani 1 1 d . . . . .
C76 C 0.1301(3) 0.14984(19) 0.82872(15) 0.0247(8) Uani 1 1 d . . . . .
C52 C 0.4992(3) 0.66464(19) 0.54023(16) 0.0251(8) Uani 1 1 d . . . . .
C92 C 0.0534(3) 0.1424(2) 0.71171(15) 0.0261(8) Uani 1 1 d . . . . .
C81 C 0.2363(3) 0.1741(2) 0.84226(16) 0.0295(8) Uani 1 1 d . . . . .
H81 H 0.255589 0.215921 0.825688 0.035 Uiso 1 1 calc R U . . .
F22 F -0.1789(7) 0.1208(3) 0.9488(2) 0.114(3) Uani 0.805(6) 1 d . . P A 1
C84 C 0.0599(3) 0.2705(2) 0.77698(17) 0.0311(9) Uani 1 1 d . . . . .
C70 C 0.3383(3) 0.90109(19) 0.67448(15) 0.0242(8) Uani 1 1 d . . . . .
C40 C 0.3432(3) 0.5763(2) 0.56923(15) 0.0265(8) Uani 1 1 d . . . . .
C77 C 0.1083(3) 0.08844(19) 0.85527(15) 0.0258(8) Uani 1 1 d . . . . .
H77 H 0.037843 0.070016 0.847589 0.031 Uiso 1 1 calc R U . . .
C78 C 0.1866(3) 0.0528(2) 0.89291(15) 0.0292(9) Uani 1 1 d . . . . .
F14 F 0.3059(3) 0.1848(2) 0.63263(17) 0.1073(14) Uani 1 1 d . . . . .
C51 C 0.6338(3) 0.5572(2) 0.60897(17) 0.0324(9) Uani 1 1 d . . . . .
H51 H 0.640655 0.578955 0.573154 0.039 Uiso 1 1 calc R U . . .
C97 C 0.0039(3) 0.0755(2) 0.68897(15) 0.0279(8) Uani 1 1 d . . . . .
H97 H -0.043895 0.055465 0.709774 0.033 Uiso 1 1 calc R U . . .
C53 C 0.4591(3) 0.6321(2) 0.48031(16) 0.0303(9) Uani 1 1 d . . . . .
H53 H 0.407817 0.593556 0.473416 0.036 Uiso 1 1 calc R U . . .
C100 C -0.0770(3) 0.17437(19) 0.78813(15) 0.0253(8) Uani 1 1 d . . . . .
C64 C 0.4928(3) 0.8766(2) 0.60694(17) 0.0287(8) Uani 1 1 d . . . . .
C105 C -0.0944(3) 0.17907(19) 0.84802(16) 0.0267(8) Uani 1 1 d . . . . .
H105 H -0.035785 0.184275 0.882527 0.032 Uiso 1 1 calc R U . . .
C75 C 0.3693(3) 0.9727(2) 0.67504(17) 0.0316(9) Uani 1 1 d . . . . .
H75 H 0.417321 0.985937 0.651573 0.038 Uiso 1 1 calc R U . . .
F7 F 0.1294(4) 0.4242(2) 0.93371(16) 0.1148(16) Uani 1 1 d . . . . .
C80 C 0.3141(3) 0.1380(2) 0.87953(17) 0.0357(10) Uani 1 1 d . . . . .
C96 C 0.0219(3) 0.0369(2) 0.63700(15) 0.0290(9) Uani 1 1 d . . . . .
C93 C 0.1239(3) 0.1673(2) 0.67929(16) 0.0317(9) Uani 1 1 d . . . . .
H93 H 0.160688 0.212223 0.693151 0.038 Uiso 1 1 calc R U . . .
C63 C 0.2904(3) 0.7753(2) 0.50617(16) 0.0321(9) Uani 1 1 d . . . . .
H63 H 0.345416 0.743747 0.511022 0.038 Uiso 1 1 calc R U . . .
C45 C 0.3489(3) 0.5032(2) 0.56070(17) 0.0330(9) Uani 1 1 d . . . . .
H45 H 0.413823 0.482632 0.574585 0.040 Uiso 1 1 calc R U . . .
C95 C 0.0919(3) 0.0630(2) 0.60583(16) 0.0347(10) Uani 1 1 d . . . . .
H95 H 0.104889 0.036330 0.570693 0.042 Uiso 1 1 calc R U . . .
C46 C 0.5549(3) 0.57629(19) 0.63824(16) 0.0274(8) Uani 1 1 d . . . . .
C7 C 0.5922(3) 0.9016(2) 0.86584(16) 0.0354(10) Uani 1 1 d . . . . .
H7 H 0.570225 0.850475 0.867000 0.042 Uiso 1 1 calc R U . . .
C41 C 0.2474(3) 0.6052(2) 0.54713(15) 0.0291(8) Uani 1 1 d . . . . .
H41 H 0.242574 0.655335 0.552292 0.035 Uiso 1 1 calc R U . . .
C94 C 0.1424(3) 0.1285(2) 0.62703(17) 0.0365(10) Uani 1 1 d . . . . .
C34 C 0.3055(3) 0.5848(2) 0.73236(17) 0.0321(9) Uani 1 1 d . . . . .
C50 C 0.7025(3) 0.5066(2) 0.63192(19) 0.0387(10) Uani 1 1 d . . . . .
H50 H 0.756787 0.494725 0.612183 0.046 Uiso 1 1 calc R U . . .
C2 C 0.6847(3) 0.9048(2) 0.83604(16) 0.0329(9) Uani 1 1 d . . . . .
C89 C 0.0192(3) 0.3042(2) 0.7242(2) 0.0382(10) Uani 1 1 d . . . . .
H89 H -0.015095 0.275514 0.687529 0.046 Uiso 1 1 calc R U . . .
C47 C 0.5461(3) 0.5433(2) 0.69069(17) 0.0345(9) Uani 1 1 d . . . . .
H47 H 0.493802 0.556173 0.711694 0.041 Uiso 1 1 calc R U . . .
C99 C -0.0323(3) -0.0341(2) 0.61388(17) 0.0382(10) Uani 1 1 d . . . . .
F21 F -0.4371(4) 0.1154(4) 0.7024(2) 0.105(2) Uani 0.805(6) 1 d . . P A 1
C101 C -0.1674(3) 0.1680(2) 0.73955(16) 0.0298(9) Uani 1 1 d . . . . .
H101 H -0.159765 0.165133 0.698184 0.036 Uiso 1 1 calc R U . . .
C62 C 0.2169(4) 0.7722(2) 0.45020(17) 0.0425(11) Uani 1 1 d . . . . .
H62 H 0.222619 0.739277 0.416775 0.051 Uiso 1 1 calc R U . . .
C57 C 0.5751(3) 0.7205(2) 0.54882(17) 0.0328(9) Uani 1 1 d . . . . .
H57 H 0.602778 0.743668 0.589112 0.039 Uiso 1 1 calc R U . . .
C42 C 0.1590(3) 0.5619(2) 0.51768(17) 0.0379(10) Uani 1 1 d . . . . .
H42 H 0.094473 0.582307 0.502359 0.045 Uiso 1 1 calc R U . . .
F15 F 0.2526(3) 0.1120(2) 0.5585(2) 0.1241(17) Uani 1 1 d . . . . .
C69 C 0.4898(3) 0.8921(2) 0.54655(18) 0.0384(10) Uani 1 1 d . . . . .
H69 H 0.431820 0.874261 0.514086 0.046 Uiso 1 1 calc R U . . .
C79 C 0.2901(3) 0.0775(2) 0.90471(16) 0.0354(10) Uani 1 1 d . . . . .
H79 H 0.343437 0.053115 0.929651 0.042 Uiso 1 1 calc R U . . .
C58 C 0.2847(3) 0.8244(2) 0.55566(15) 0.0277(8) Uani 1 1 d . . . . .
C3 C 0.7329(4) 0.9720(2) 0.83453(19) 0.0428(11) Uani 1 1 d . . . . .
H3 H 0.707322 1.012955 0.852256 0.051 Uiso 1 1 calc R U . . .
C71 C 0.2660(3) 0.8838(2) 0.70827(16) 0.0299(9) Uani 1 1 d . . . . .
H71 H 0.243150 0.835311 0.707991 0.036 Uiso 1 1 calc R U . . .
C35 C 0.3682(3) 0.5710(2) 0.78942(19) 0.0418(10) Uani 1 1 d . . . . .
H35 H 0.396437 0.609570 0.819691 0.050 Uiso 1 1 calc R U . . .
F8 F 0.1735(4) 0.50383(17) 0.88031(17) 0.1261(18) Uani 1 1 d . . . . .
C72 C 0.2268(3) 0.9357(2) 0.74209(16) 0.0328(9) Uani 1 1 d . . . . .
H72 H 0.177309 0.922821 0.764695 0.039 Uiso 1 1 calc R U . . .
C104 C -0.1944(3) 0.1764(2) 0.85853(16) 0.0308(9) Uani 1 1 d . . . . .
C39 C 0.2650(3) 0.5267(2) 0.68896(18) 0.0330(9) Uani 1 1 d . . . . .
H39 H 0.222152 0.534605 0.649842 0.040 Uiso 1 1 calc R U . . .
C26 C 0.0289(3) 0.7257(2) 0.58641(17) 0.0383(10) Uani 1 1 d . . . . .
H26 H 0.014668 0.759686 0.556941 0.046 Uiso 1 1 calc R U . . .
C43 C 0.1656(3) 0.4891(2) 0.51085(18) 0.0420(11) Uani 1 1 d . . . . .
H43 H 0.105130 0.459058 0.491654 0.050 Uiso 1 1 calc R U . . .
C28 C 0.2726(3) 0.7177(2) 0.79057(16) 0.0323(9) Uani 1 1 d . . . . .
C85 C 0.1071(4) 0.3169(2) 0.82965(19) 0.0433(11) Uani 1 1 d . . . . .
H85 H 0.134873 0.297062 0.867333 0.052 Uiso 1 1 calc R U . . .
C54 C 0.4935(3) 0.6555(2) 0.43076(18) 0.0385(10) Uani 1 1 d . . . . .
H54 H 0.464941 0.633573 0.390110 0.046 Uiso 1 1 calc R U . . .
B1 B 0.0413(3) 0.1850(2) 0.77715(18) 0.0263(9) Uani 1 1 d . . . . .
C65 C 0.5799(3) 0.9041(2) 0.65341(19) 0.0400(10) Uani 1 1 d . . . . .
H65 H 0.585530 0.893300 0.694792 0.048 Uiso 1 1 calc R U . . .
C33 C 0.3276(3) 0.7797(2) 0.81889(17) 0.0381(10) Uani 1 1 d . . . . .
H33 H 0.375126 0.802433 0.799426 0.046 Uiso 1 1 calc R U . . .
F9 F 0.2701(5) 0.4195(2) 0.90782(18) 0.1257(17) Uani 1 1 d . . . . .
C8 C 0.5004(3) 0.9376(2) 0.82743(19) 0.0447(11) Uani 1 1 d . . . . .
H8A H 0.521123 0.987716 0.825612 0.067 Uiso 1 1 calc R U . . .
H8B H 0.440911 0.934747 0.846642 0.067 Uiso 1 1 calc R U . . .
H8C H 0.480373 0.913434 0.785449 0.067 Uiso 1 1 calc R U . . .
C36 C 0.3899(4) 0.5015(3) 0.8025(2) 0.0533(13) Uani 1 1 d . . . . .
H36 H 0.432472 0.492805 0.841472 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1534(3) 0.6748(2) 0.66724(16) 0.0296(8) Uani 1 1 d . . . . .
C38 C 0.2868(4) 0.4581(2) 0.7025(2) 0.0437(11) Uani 1 1 d . . . . .
H38 H 0.258312 0.419222 0.672690 0.052 Uiso 1 1 calc R U . . .
C74 C 0.3304(3) 1.0248(2) 0.70970(17) 0.0340(9) Uani 1 1 d . . . . .
H74 H 0.352792 1.073379 0.710334 0.041 Uiso 1 1 calc R U . . .
C49 C 0.6923(3) 0.4732(2) 0.68332(19) 0.0413(10) Uani 1 1 d . . . . .
H49 H 0.738737 0.438148 0.698548 0.050 Uiso 1 1 calc R U . . .
C48 C 0.6141(4) 0.4915(2) 0.71218(19) 0.0419(10) Uani 1 1 d . . . . .
H48 H 0.606413 0.468405 0.747203 0.050 Uiso 1 1 calc R U . . .
C56 C 0.6108(3) 0.7427(2) 0.4996(2) 0.0430(11) Uani 1 1 d . . . . .
H56 H 0.663991 0.779988 0.506251 0.052 Uiso 1 1 calc R U . . .
C73 C 0.2593(3) 1.0062(2) 0.74324(17) 0.0367(10) Uani 1 1 d . . . . .
H73 H 0.232942 1.041890 0.766981 0.044 Uiso 1 1 calc R U . . .
C1 C 0.7238(3) 0.8449(2) 0.80857(16) 0.0314(9) Uani 1 1 d . . . . .
C27 C 0.1285(3) 0.7236(2) 0.62354(17) 0.0332(9) Uani 1 1 d . . . . .
H27 H 0.181875 0.756623 0.618993 0.040 Uiso 1 1 calc R U . . .
C103 C -0.2817(3) 0.1692(2) 0.80984(18) 0.0358(9) Uani 1 1 d . . . . .
H103 H -0.349891 0.166696 0.817091 0.043 Uiso 1 1 calc R U . . .
C55 C 0.5687(4) 0.7103(2) 0.4405(2) 0.0458(11) Uani 1 1 d . . . . .
H55 H 0.592214 0.726195 0.406548 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8162(3) 0.9801(2) 0.8081(2) 0.0451(11) Uani 1 1 d . . . . .
H4 H 0.848602 1.026097 0.808592 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3151(4) 0.8099(3) 0.87546(19) 0.0509(12) Uani 1 1 d . . . . .
H32 H 0.353058 0.853228 0.893884 0.061 Uiso 1 1 calc R U . . .
C25 C -0.0495(3) 0.6782(2) 0.5925(2) 0.0434(11) Uani 1 1 d . . . . .
H25 H -0.118243 0.678895 0.567210 0.052 Uiso 1 1 calc R U . . .
C107 C -0.2058(4) 0.1799(3) 0.9237(2) 0.0480(12) Uani 1 1 d D . . . .
C6 C 0.8079(3) 0.8530(2) 0.77970(17) 0.0342(9) Uani 1 1 d . . . . .
C44 C 0.2609(3) 0.4598(2) 0.53213(18) 0.0404(10) Uani 1 1 d . . . . .
H44 H 0.265488 0.409709 0.526988 0.048 Uiso 1 1 calc R U . . .
F13 F 0.1806(3) 0.2070(3) 0.5606(3) 0.164(3) Uani 1 1 d . . . . .
C82 C 0.1559(4) -0.0127(2) 0.91928(18) 0.0416(10) Uani 1 1 d . . . . .
F24 F -0.2998(3) 0.1967(5) 0.92910(17) 0.112(3) Uani 0.805(6) 1 d . . P A 1
C5 C 0.8530(3) 0.9214(2) 0.78080(19) 0.0424(11) Uani 1 1 d . . . . .
H5 H 0.910375 0.927743 0.762351 0.051 Uiso 1 1 calc R U . . .
C102 C -0.2677(3) 0.1658(2) 0.74970(17) 0.0356(9) Uani 1 1 d . . . . .
C9 C 0.6188(4) 0.9382(3) 0.93225(18) 0.0492(12) Uani 1 1 d . . . . .
H9A H 0.680362 0.917841 0.956785 0.074 Uiso 1 1 calc R U . . .
H9B H 0.559380 0.930753 0.950896 0.074 Uiso 1 1 calc R U . . .
H9C H 0.633541 0.989401 0.931372 0.074 Uiso 1 1 calc R U . . .
F10 F 0.0347(4) 0.3851(5) 0.6167(3) 0.120(3) Uani 0.805(6) 1 d . . P A 1
C37 C 0.3495(4) 0.4455(3) 0.7588(2) 0.0527(12) Uani 1 1 d . . . . .
H37 H 0.364790 0.398110 0.767451 0.063 Uiso 1 1 calc R U . . .
C68 C 0.5694(4) 0.9329(3) 0.5331(2) 0.0500(12) Uani 1 1 d . . . . .
H68 H 0.566332 0.942000 0.491574 0.060 Uiso 1 1 calc R U . . .
C59 C 0.2031(3) 0.8697(2) 0.54709(17) 0.0407(11) Uani 1 1 d . . . . .
H59 H 0.198015 0.903811 0.579842 0.049 Uiso 1 1 calc R U . . .
C61 C 0.1355(4) 0.8169(3) 0.44292(18) 0.0501(12) Uani 1 1 d . . . . .
H61 H 0.084250 0.814080 0.404875 0.060 Uiso 1 1 calc R U . . .
C83 C 0.4261(4) 0.1653(3) 0.8909(2) 0.0523(13) Uani 1 1 d . . . . .
C24 C -0.0270(3) 0.6298(2) 0.6356(2) 0.0445(11) Uani 1 1 d . . . . .
H24 H -0.080813 0.597037 0.640174 0.053 Uiso 1 1 calc R U . . .
F19 F -0.4043(7) 0.2236(4) 0.6909(4) 0.155(4) Uani 0.805(6) 1 d . . P A 1
C23 C 0.0735(3) 0.6279(2) 0.67278(19) 0.0392(10) Uani 1 1 d . . . . .
H23 H 0.087310 0.593910 0.702275 0.047 Uiso 1 1 calc R U . . .
C88 C 0.0260(3) 0.3775(2) 0.7225(2) 0.0462(11) Uani 1 1 d . . . . .
C30 C 0.1919(4) 0.7151(3) 0.8771(2) 0.0620(14) Uani 1 1 d . . . . .
H30 H 0.144810 0.692485 0.896965 0.074 Uiso 1 1 calc R U . . .
C66 C 0.6579(3) 0.9467(3) 0.6397(2) 0.0563(13) Uani 1 1 d . . . . .
H66 H 0.714984 0.966555 0.671845 0.068 Uiso 1 1 calc R U . . .
C86 C 0.1149(4) 0.3902(2) 0.8289(2) 0.0542(13) Uani 1 1 d . . . . .
C98 C 0.2170(4) 0.1600(3) 0.5942(2) 0.0555(13) Uani 1 1 d . . . . .
C60 C 0.1290(4) 0.8656(3) 0.49136(18) 0.0539(13) Uani 1 1 d . . . . .
H60 H 0.073316 0.896586 0.486388 0.065 Uiso 1 1 calc R U . . .
C106 C -0.3622(4) 0.1618(3) 0.6964(2) 0.0561(13) Uani 1 1 d . . . . .
F12 F -0.0168(7) 0.4738(3) 0.6625(3) 0.141(4) Uani 0.805(6) 1 d . . P A 1
C67 C 0.6529(4) 0.9604(3) 0.5794(3) 0.0575(14) Uani 1 1 d . . . . .
H67 H 0.707199 0.988884 0.570030 0.069 Uiso 1 1 calc R U . . .
C31 C 0.2483(4) 0.7772(3) 0.9046(2) 0.0571(14) Uani 1 1 d . . . . .
H31 H 0.240783 0.797202 0.943618 0.069 Uiso 1 1 calc R U . . .
C29 C 0.2041(4) 0.6856(3) 0.8204(2) 0.0527(13) Uani 1 1 d . . . . .
H29 H 0.164935 0.642787 0.801663 0.063 Uiso 1 1 calc R U . . .
F6 F 0.4696(4) 0.1422(5) 0.8474(3) 0.139(3) Uani 0.805(6) 1 d . . P A 1
C12 C 0.9665(4) 0.7957(3) 0.7533(2) 0.0555(13) Uani 1 1 d . . . . .
H12A H 0.986408 0.835456 0.731971 0.083 Uiso 1 1 calc R U . . .
H12B H 0.987566 0.751112 0.735308 0.083 Uiso 1 1 calc R U . . .
H12C H 1.001521 0.803287 0.797312 0.083 Uiso 1 1 calc R U . . .
C18 C 0.5538(10) 0.7020(7) 0.9118(7) 0.053(3) Uani 0.785(5) 1 d . . P B 1
H18A H 0.489990 0.672173 0.909010 0.080 Uiso 0.785(5) 1 calc R U P B 1
H18B H 0.535803 0.745379 0.891379 0.080 Uiso 0.785(5) 1 calc R U P B 1
H18C H 0.588734 0.714993 0.955339 0.080 Uiso 0.785(5) 1 calc R U P B 1
C10 C 0.8475(3) 0.7912(2) 0.7457(2) 0.0425(10) Uani 1 1 d . . . . .
H10 H 0.829379 0.746935 0.763733 0.051 Uiso 1 1 calc R U . . .
C87 C 0.0742(4) 0.4211(3) 0.7755(3) 0.0565(13) Uani 1 1 d . . . . .
H87 H 0.079038 0.471421 0.774877 0.068 Uiso 1 1 calc R U . . .
C15 C 0.8910(12) 0.8263(8) 0.9428(6) 0.062(5) Uani 0.785(5) 1 d . . P B 1
H15A H 0.907994 0.862025 0.978641 0.093 Uiso 0.785(5) 1 calc R U P B 1
H15B H 0.880468 0.850220 0.904711 0.093 Uiso 0.785(5) 1 calc R U P B 1
H15C H 0.948589 0.794732 0.944712 0.093 Uiso 0.785(5) 1 calc R U P B 1
F4 F 0.4831(4) 0.1520(6) 0.9429(3) 0.162(4) Uani 0.805(6) 1 d . . P A 1
C91A C -0.040(2) 0.4188(10) 0.6675(15) 0.056(14) Uiso 0.195(6) 1 d D . P A 2
F5 F 0.4370(4) 0.2347(3) 0.8919(6) 0.167(4) Uani 0.805(6) 1 d . . P A 1
C90 C 0.1685(7) 0.4349(3) 0.8868(3) 0.084(2) Uani 1 1 d . . . . .
C11 C 0.7901(4) 0.7832(3) 0.6776(2) 0.0655(16) Uani 1 1 d . . . . .
H11A H 0.714529 0.779662 0.674088 0.098 Uiso 1 1 calc R U . . .
H11B H 0.810477 0.739999 0.657136 0.098 Uiso 1 1 calc R U . . .
H11C H 0.808426 0.824787 0.657914 0.098 Uiso 1 1 calc R U . . .
C13 C 0.7959(5) 0.7846(3) 0.9432(2) 0.0432(15) Uani 0.785(5) 1 d . . P B 1
H13 H 0.742175 0.820019 0.945192 0.052 Uiso 0.785(5) 1 calc R U P B 1
C20 C 0.8124(9) 0.6149(5) 0.7927(4) 0.057(2) Uani 0.785(5) 1 d . . P B 1
H20A H 0.872885 0.598216 0.778434 0.085 Uiso 0.785(5) 1 calc R U P B 1
H20B H 0.767051 0.638278 0.759821 0.085 Uiso 0.785(5) 1 calc R U P B 1
H20C H 0.773191 0.574240 0.802942 0.085 Uiso 0.785(5) 1 calc R U P B 1
C19 C 0.8504(5) 0.6689(3) 0.8511(3) 0.0470(15) Uani 0.785(5) 1 d . . P B 1
H19 H 0.898854 0.705094 0.840044 0.056 Uiso 0.785(5) 1 calc R U P B 1
C17 C 0.6563(6) 0.5916(4) 0.9087(3) 0.062(2) Uani 0.785(5) 1 d . . P B 1
H17A H 0.700420 0.602881 0.950584 0.093 Uiso 0.785(5) 1 calc R U P B 1
H17B H 0.694500 0.563104 0.883630 0.093 Uiso 0.785(5) 1 calc R U P B 1
H17C H 0.592377 0.564449 0.910692 0.093 Uiso 0.785(5) 1 calc R U P B 1
C16 C 0.6279(5) 0.6604(3) 0.8795(3) 0.0498(16) Uani 0.785(5) 1 d . . P B 1
H16 H 0.587126 0.645859 0.836237 0.060 Uiso 0.785(5) 1 calc R U P B 1
C21 C 0.9173(5) 0.6311(4) 0.9040(3) 0.0627(19) Uani 0.785(5) 1 d . . P B 1
H21A H 0.872257 0.597747 0.919047 0.094 Uiso 0.785(5) 1 calc R U P B 1
H21B H 0.951922 0.666692 0.937945 0.094 Uiso 0.785(5) 1 calc R U P B 1
H21C H 0.970214 0.605039 0.888625 0.094 Uiso 0.785(5) 1 calc R U P B 1
C14 C 0.8130(5) 0.7493(4) 1.0048(2) 0.0563(18) Uani 0.785(5) 1 d . . P B 1
H14A H 0.868554 0.716040 1.006744 0.085 Uiso 0.785(5) 1 calc R U P B 1
H14B H 0.748108 0.723421 1.006802 0.085 Uiso 0.785(5) 1 calc R U P B 1
H14C H 0.833256 0.786200 1.039667 0.085 Uiso 0.785(5) 1 calc R U P B 1
C16A C 0.6440(17) 0.7337(12) 0.9365(9) 0.042(5) Uiso 0.215(5) 1 d . . P B 2
H16A H 0.639426 0.786304 0.944223 0.051 Uiso 0.215(5) 1 calc R U P B 2
C19A C 0.7141(16) 0.6311(10) 0.8405(8) 0.039(5) Uiso 0.215(5) 1 d . . P B 2
H19A H 0.642892 0.626668 0.811854 0.047 Uiso 0.215(5) 1 calc R U P B 2
C13A C 0.8626(18) 0.7574(12) 0.9130(10) 0.050(6) Uiso 0.215(5) 1 d . . P B 2
H13A H 0.896382 0.759456 0.877449 0.060 Uiso 0.215(5) 1 calc R U P B 2
C14A C 0.6940(18) 0.7085(12) 1.0009(9) 0.047(5) Uiso 0.215(5) 1 d . . P B 2
H14D H 0.646575 0.716118 1.028378 0.071 Uiso 0.215(5) 1 calc R U P B 2
H14E H 0.760597 0.735903 1.018852 0.071 Uiso 0.215(5) 1 calc R U P B 2
H14F H 0.706356 0.657768 0.996101 0.071 Uiso 0.215(5) 1 calc R U P B 2
C21A C 0.9325(19) 0.7032(13) 0.9502(10) 0.056(6) Uiso 0.215(5) 1 d . . P B 2
H21D H 1.004629 0.723689 0.963967 0.084 Uiso 0.215(5) 1 calc R U P B 2
H21E H 0.930779 0.658949 0.923561 0.084 Uiso 0.215(5) 1 calc R U P B 2
H21F H 0.905983 0.693012 0.986199 0.084 Uiso 0.215(5) 1 calc R U P B 2
C17A C 0.719(2) 0.5732(14) 0.8828(11) 0.060(7) Uiso 0.215(5) 1 d . . P B 2
H17D H 0.675543 0.583980 0.911939 0.090 Uiso 0.215(5) 1 calc R U P B 2
H17E H 0.791671 0.570069 0.905676 0.090 Uiso 0.215(5) 1 calc R U P B 2
H17F H 0.693610 0.527722 0.858348 0.090 Uiso 0.215(5) 1 calc R U P B 2
C18A C 0.529(4) 0.703(3) 0.914(3) 0.049(12) Uiso 0.215(5) 1 d . . P B 2
H18D H 0.527656 0.651048 0.903987 0.073 Uiso 0.215(5) 1 calc R U P B 2
H18E H 0.494645 0.724574 0.876449 0.073 Uiso 0.215(5) 1 calc R U P B 2
H18F H 0.491294 0.713050 0.946132 0.073 Uiso 0.215(5) 1 calc R U P B 2
C15A C 0.900(5) 0.835(3) 0.948(2) 0.055(16) Uiso 0.215(5) 1 d . . P B 2
H15D H 0.875543 0.840924 0.986033 0.082 Uiso 0.215(5) 1 calc R U P B 2
H15E H 0.870945 0.871582 0.920855 0.082 Uiso 0.215(5) 1 calc R U P B 2
H15F H 0.976581 0.841185 0.957926 0.082 Uiso 0.215(5) 1 calc R U P B 2
C20A C 0.788(3) 0.613(2) 0.8045(18) 0.048(11) Uiso 0.215(5) 1 d . . P B 2
H20D H 0.858333 0.629063 0.828106 0.072 Uiso 0.215(5) 1 calc R U P B 2
H20E H 0.771108 0.636171 0.766034 0.072 Uiso 0.215(5) 1 calc R U P B 2
H20F H 0.783579 0.561176 0.794677 0.072 Uiso 0.215(5) 1 calc R U P B 2
F6A F 0.4914(12) 0.1147(8) 0.9061(9) 0.052(5) Uiso 0.195(6) 1 d . . P A 2
F4A F 0.4505(12) 0.2129(9) 0.9312(6) 0.035(4) Uiso 0.195(6) 1 d . . P A 2
F5A F 0.4518(12) 0.1905(10) 0.8483(7) 0.039(4) Uiso 0.195(6) 1 d . . P A 2
F21A F -0.4431(15) 0.1638(11) 0.7108(7) 0.050(5) Uiso 0.195(6) 1 d . . P A 2
F19A F -0.3622(16) 0.2177(12) 0.6648(9) 0.066(6) Uiso 0.195(6) 1 d . . P A 2
F20A F -0.3571(18) 0.1155(12) 0.6558(11) 0.065(7) Uiso 0.195(6) 1 d . . P A 2
F24A F -0.2925(9) 0.1428(7) 0.9270(6) 0.039(4) Uiso 0.195(6) 1 d D . P A 2
F23A F -0.1919(16) 0.2434(6) 0.9528(7) 0.055(5) Uiso 0.195(6) 1 d D . P A 2
F22A F -0.1415(11) 0.1427(8) 0.9611(7) 0.039(4) Uiso 0.195(6) 1 d D . P A 2
F10A F 0.0360(11) 0.4322(9) 0.6391(6) 0.034(4) Uiso 0.195(6) 1 d D . P A 2
F12A F -0.0527(12) 0.4835(8) 0.6917(6) 0.037(4) Uiso 0.195(6) 1 d D . P A 2
F11A F -0.101(3) 0.376(2) 0.6216(15) 0.097(15) Uiso 0.195(6) 1 d D . P A 2
C91 C -0.0147(7) 0.4052(5) 0.6609(5) 0.063(2) Uani 0.805(6) 1 d . . P A 1
C108 C -0.3605(14) 0.3803(10) 0.9046(8) 0.187(11) Uiso 0.545(10) 1 d D . P C 1
H108 H -0.429591 0.377091 0.910387 0.224 Uiso 0.545(10) 1 calc R U P C 1
C112 C -0.2497(11) 0.3664(11) 0.8359(6) 0.146(7) Uiso 0.545(10) 1 d D . P C 1
H112 H -0.241820 0.352191 0.795577 0.176 Uiso 0.545(10) 1 calc R U P C 1
C110 C -0.1733(12) 0.4160(10) 0.9461(6) 0.206(11) Uiso 0.545(10) 1 d D . P C 1
H110 H -0.114441 0.434177 0.977883 0.248 Uiso 0.545(10) 1 calc R U P C 1
C111 C -0.1607(9) 0.3960(7) 0.8857(6) 0.110(5) Uiso 0.545(10) 1 d D . P C 1
H111 H -0.093563 0.401870 0.877403 0.131 Uiso 0.545(10) 1 calc R U P C 1
C113 C -0.3492(10) 0.3600(9) 0.8513(6) 0.132(6) Uiso 0.545(10) 1 d D . P C 1
C109 C -0.2757(12) 0.4089(8) 0.9596(5) 0.134(6) Uiso 0.545(10) 1 d D . P C 1
H109 H -0.287657 0.421108 0.999377 0.161 Uiso 0.545(10) 1 calc R U P C 1
F25 F -0.4242(13) 0.3397(15) 0.8023(9) 0.433(18) Uiso 0.545(10) 1 d D . P C 1
C114 C -0.3993(18) 0.4077(15) 0.9860(10) 0.192(12) Uiso 0.455(10) 1 d D . P C 2
H11D H -0.377733 0.366151 1.008219 0.288 Uiso 0.455(10) 1 calc R U P C 2
H11E H -0.470614 0.417737 0.988456 0.288 Uiso 0.455(10) 1 calc R U P C 2
H11F H -0.351661 0.449047 1.004632 0.288 Uiso 0.455(10) 1 calc R U P C 2
C115 C -0.3962(14) 0.392(3) 0.9182(11) 0.39(4) Uiso 0.455(10) 1 d D . P C 2
H11G H -0.435414 0.427657 0.893263 0.470 Uiso 0.455(10) 1 calc R U P C 2
H11H H -0.429331 0.344298 0.902060 0.470 Uiso 0.455(10) 1 calc R U P C 2
C116 C -0.2798(12) 0.3962(10) 0.9131(6) 0.101(6) Uiso 0.455(10) 1 d D . P C 2
H11I H -0.250020 0.446102 0.920926 0.121 Uiso 0.455(10) 1 calc R U P C 2
H11J H -0.236901 0.367430 0.943390 0.121 Uiso 0.455(10) 1 calc R U P C 2
C118 C -0.1745(15) 0.3777(11) 0.8334(8) 0.129(7) Uiso 0.455(10) 1 d D . P C 2
H11K H -0.160845 0.428419 0.829893 0.193 Uiso 0.455(10) 1 calc R U P C 2
H11L H -0.171696 0.350069 0.794714 0.193 Uiso 0.455(10) 1 calc R U P C 2
H11M H -0.121627 0.362258 0.867584 0.193 Uiso 0.455(10) 1 calc R U P C 2
C117 C -0.283(2) 0.366(5) 0.8457(17) 0.53(6) Uiso 0.455(10) 1 d D . P C 2
H11N H -0.303806 0.314013 0.840188 0.635 Uiso 0.455(10) 1 calc R U P C 2
H11O H -0.335060 0.389711 0.816034 0.635 Uiso 0.455(10) 1 calc R U P C 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'
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'
Si Si 0.0817 0.0704 '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'
Ge Ge 0.1547 1.8001 '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'
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 Ge1 Ni1 175.90(10) . . ?
Ge1 Ni1 P2 107.91(4) . . ?
Ge1 Ni1 P3 107.79(3) . . ?
P2 Ni1 P3 110.71(4) . . ?
Ge1 Ni1 P1 108.76(4) . . ?
P2 Ni1 P1 105.94(4) . . ?
P3 Ni1 P1 115.49(4) . . ?
C52 P2 C40 100.52(16) . . ?
C52 P2 C46 101.47(17) . . ?
C40 P2 C46 101.93(17) . . ?
C52 P2 Ni1 118.08(12) . . ?
C40 P2 Ni1 114.97(12) . . ?
C46 P2 Ni1 117.18(12) . . ?
C64 P3 C58 100.22(17) . . ?
C64 P3 C70 101.05(17) . . ?
C58 P3 C70 100.44(16) . . ?
C64 P3 Ni1 117.61(12) . . ?
C58 P3 Ni1 118.44(13) . . ?
C70 P3 Ni1 116.00(12) . . ?
C34 P1 C28 99.97(18) . . ?
C34 P1 C22 103.09(18) . . ?
C28 P1 C22 101.31(17) . . ?
C34 P1 Ni1 113.50(13) . . ?
C28 P1 Ni1 118.39(14) . . ?
C22 P1 Ni1 117.93(13) . . ?
C13A Si1 C19A 122.7(10) . . ?
C13A Si1 N1 112.0(7) . . ?
C19A Si1 N1 104.9(6) . . ?
N1 Si1 C16 103.2(2) . . ?
N1 Si1 C13 107.8(2) . . ?
C16 Si1 C13 115.6(3) . . ?
N1 Si1 C19 110.3(2) . . ?
C16 Si1 C19 111.4(3) . . ?
C13 Si1 C19 108.3(3) . . ?
C13A Si1 C16A 105.5(9) . . ?
C19A Si1 C16A 105.7(9) . . ?
N1 Si1 C16A 104.4(6) . . ?
C1 N1 Si1 120.1(2) . . ?
C1 N1 Ge1 113.0(2) . . ?
Si1 N1 Ge1 126.84(18) . . ?
C77 C76 C81 115.5(3) . . ?
C77 C76 B1 122.3(3) . . ?
C81 C76 B1 121.6(3) . . ?
C57 C52 C53 118.2(3) . . ?
C57 C52 P2 118.7(3) . . ?
C53 C52 P2 123.1(3) . . ?
C93 C92 C97 115.1(3) . . ?
C93 C92 B1 121.7(3) . . ?
C97 C92 B1 122.7(3) . . ?
C80 C81 C76 121.7(4) . . ?
C89 C84 C85 114.7(4) . . ?
C89 C84 B1 120.7(3) . . ?
C85 C84 B1 124.3(3) . . ?
C71 C70 C75 118.2(3) . . ?
C71 C70 P3 119.0(3) . . ?
C75 C70 P3 122.8(3) . . ?
C45 C40 C41 118.6(3) . . ?
C45 C40 P2 123.6(3) . . ?
C41 C40 P2 117.8(3) . . ?
C76 C77 C78 122.5(3) . . ?
C79 C78 C77 120.6(4) . . ?
C79 C78 C82 120.7(4) . . ?
C77 C78 C82 118.7(4) . . ?
C50 C51 C46 120.4(4) . . ?
C96 C97 C92 122.6(3) . . ?
C54 C53 C52 120.7(4) . . ?
C101 C100 C105 115.6(3) . . ?
C101 C100 B1 122.9(3) . . ?
C105 C100 B1 121.1(3) . . ?
C69 C64 C65 117.4(4) . . ?
C69 C64 P3 123.5(3) . . ?
C65 C64 P3 118.9(3) . . ?
C104 C105 C100 122.3(3) . . ?
C74 C75 C70 120.4(4) . . ?
C79 C80 C81 121.4(4) . . ?
C79 C80 C83 119.4(4) . . ?
C81 C80 C83 119.2(4) . . ?
C95 C96 C97 120.9(4) . . ?
C95 C96 C99 117.8(3) . . ?
C97 C96 C99 121.2(3) . . ?
C92 C93 C94 122.5(4) . . ?
C62 C63 C58 120.8(4) . . ?
C44 C45 C40 120.5(4) . . ?
C94 C95 C96 118.1(4) . . ?
C51 C46 C47 118.7(3) . . ?
C51 C46 P2 122.9(3) . . ?
C47 C46 P2 118.2(3) . . ?
C2 C7 C8 110.0(3) . . ?
C2 C7 C9 112.5(3) . . ?
C8 C7 C9 108.5(3) . . ?
C42 C41 C40 121.1(4) . . ?
C95 C94 C93 120.7(4) . . ?
C95 C94 C98 120.3(4) . . ?
C93 C94 C98 119.0(4) . . ?
C35 C34 C39 118.0(4) . . ?
C35 C34 P1 118.9(3) . . ?
C39 C34 P1 122.9(3) . . ?
C49 C50 C51 120.6(4) . . ?
C3 C2 C1 117.8(4) . . ?
C3 C2 C7 117.6(4) . . ?
C1 C2 C7 124.6(4) . . ?
C88 C89 C84 123.5(4) . . ?
C48 C47 C46 120.0(4) . . ?
F18 C99 F17 105.1(4) . . ?
F18 C99 F16 104.1(4) . . ?
F17 C99 F16 105.2(4) . . ?
F18 C99 C96 113.9(3) . . ?
F17 C99 C96 113.3(4) . . ?
F16 C99 C96 114.3(3) . . ?
C102 C101 C100 122.5(3) . . ?
C61 C62 C63 120.2(4) . . ?
C56 C57 C52 121.0(4) . . ?
C43 C42 C41 119.6(4) . . ?
C68 C69 C64 121.3(4) . . ?
C80 C79 C78 118.4(4) . . ?
C59 C58 C63 118.1(3) . . ?
C59 C58 P3 121.9(3) . . ?
C63 C58 P3 119.9(3) . . ?
C4 C3 C2 121.6(4) . . ?
C72 C71 C70 121.2(4) . . ?
C36 C35 C34 120.9(4) . . ?
C73 C72 C71 120.2(4) . . ?
C103 C104 C105 120.9(3) . . ?
C103 C104 C107 120.4(4) . . ?
C105 C104 C107 118.8(3) . . ?
C38 C39 C34 120.6(4) . . ?
C25 C26 C27 119.5(4) . . ?
C42 C43 C44 119.8(4) . . ?
C33 C28 C29 117.9(4) . . ?
C33 C28 P1 121.2(3) . . ?
C29 C28 P1 120.9(3) . . ?
C86 C85 C84 122.8(4) . . ?
C55 C54 C53 119.9(4) . . ?
C84 B1 C100 104.0(3) . . ?
C84 B1 C76 113.9(3) . . ?
C100 B1 C76 113.1(3) . . ?
C84 B1 C92 111.3(3) . . ?
C100 B1 C92 112.8(3) . . ?
C76 B1 C92 102.0(3) . . ?
C66 C65 C64 120.8(4) . . ?
C28 C33 C32 121.4(4) . . ?
C37 C36 C35 119.8(4) . . ?
C23 C22 C27 117.1(4) . . ?
C23 C22 P1 124.2(3) . . ?
C27 C22 P1 118.7(3) . . ?
C39 C38 C37 120.7(4) . . ?
C73 C74 C75 120.3(4) . . ?
C48 C49 C50 119.3(4) . . ?
C49 C48 C47 120.9(4) . . ?
C57 C56 C55 119.7(4) . . ?
C72 C73 C74 119.7(4) . . ?
C2 C1 C6 120.8(4) . . ?
C2 C1 N1 120.0(4) . . ?
C6 C1 N1 119.1(3) . . ?
C26 C27 C22 122.5(4) . . ?
C104 C103 C102 118.6(4) . . ?
C54 C55 C56 120.5(4) . . ?
C3 C4 C5 120.1(4) . . ?
C31 C32 C33 120.0(4) . . ?
C24 C25 C26 119.1(4) . . ?
F23A C107 F22A 103.2(11) . . ?
F22 C107 F24 111.5(5) . . ?
F23A C107 F24A 115.1(11) . . ?
F22A C107 F24A 95.3(10) . . ?
F22 C107 F23 103.9(5) . . ?
F24 C107 F23 103.3(5) . . ?
F23A C107 C104 114.9(9) . . ?
F22A C107 C104 115.9(8) . . ?
F22 C107 C104 111.2(4) . . ?
F24 C107 C104 113.1(4) . . ?
F24A C107 C104 110.7(7) . . ?
F23 C107 C104 113.1(4) . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 C10 119.1(4) . . ?
C1 C6 C10 122.8(4) . . ?
C45 C44 C43 120.5(4) . . ?
F2 C82 F1 108.1(4) . . ?
F2 C82 F3 106.7(3) . . ?
F1 C82 F3 104.6(3) . . ?
F2 C82 C78 112.3(4) . . ?
F1 C82 C78 111.8(3) . . ?
F3 C82 C78 112.8(4) . . ?
C4 C5 C6 121.4(4) . . ?
C101 C102 C103 120.2(3) . . ?
C101 C102 C106 120.7(4) . . ?
C103 C102 C106 119.0(4) . . ?
C36 C37 C38 120.0(4) . . ?
C67 C68 C69 120.4(4) . . ?
C60 C59 C58 120.7(4) . . ?
C62 C61 C60 119.5(4) . . ?
F4A C83 F5A 102.2(11) . . ?
F4 C83 F6 108.7(6) . . ?
F4 C83 F5 104.0(6) . . ?
F6 C83 F5 103.7(7) . . ?
F4A C83 F6A 106.7(10) . . ?
F5A C83 F6A 105.0(11) . . ?
F4A C83 C80 113.6(8) . . ?
F5A C83 C80 116.4(8) . . ?
F4 C83 C80 114.2(5) . . ?
F6 C83 C80 112.5(4) . . ?
F5 C83 C80 112.9(5) . . ?
F6A C83 C80 112.0(8) . . ?
C25 C24 C23 121.0(4) . . ?
C22 C23 C24 120.8(4) . . ?
C89 C88 C87 119.8(4) . . ?
C89 C88 C91 116.9(5) . . ?
C87 C88 C91 123.1(5) . . ?
C89 C88 C91A 124.3(8) . . ?
C87 C88 C91A 114.5(8) . . ?
C31 C30 C29 119.8(5) . . ?
C67 C66 C65 120.2(5) . . ?
C87 C86 C85 120.4(4) . . ?
C87 C86 C90 120.8(5) . . ?
C85 C86 C90 118.9(5) . . ?
F13 C98 F14 109.7(5) . . ?
F13 C98 F15 106.5(5) . . ?
F14 C98 F15 100.0(5) . . ?
F13 C98 C94 114.2(4) . . ?
F14 C98 C94 112.1(4) . . ?
F15 C98 C94 113.3(5) . . ?
C61 C60 C59 120.6(4) . . ?
F21A C106 F20A 116.2(15) . . ?
F21A C106 F19A 102.7(13) . . ?
F20A C106 F19A 98.8(13) . . ?
F19 C106 F20 106.8(6) . . ?
F19 C106 F21 106.5(6) . . ?
F20 C106 F21 104.7(6) . . ?
F21A C106 C102 114.7(9) . . ?
F20A C106 C102 111.7(12) . . ?
F19 C106 C102 111.8(5) . . ?
F19A C106 C102 111.0(10) . . ?
F20 C106 C102 114.0(4) . . ?
F21 C106 C102 112.6(4) . . ?
C68 C67 C66 119.9(5) . . ?
C32 C31 C30 119.8(4) . . ?
C30 C29 C28 121.1(4) . . ?
C6 C10 C11 110.1(4) . . ?
C6 C10 C12 114.0(4) . . ?
C11 C10 C12 111.1(4) . . ?
C86 C87 C88 118.8(4) . . ?
F12A C91A F10A 101.4(15) . . ?
F12A C91A F11A 131(3) . . ?
F10A C91A F11A 97(2) . . ?
F12A C91A C88 107(2) . . ?
F10A C91A C88 98(2) . . ?
F11A C91A C88 114(2) . . ?
F7 C90 F8 109.3(5) . . ?
F7 C90 F9 102.2(6) . . ?
F8 C90 F9 104.3(6) . . ?
F7 C90 C86 113.6(6) . . ?
F8 C90 C86 113.6(5) . . ?
F9 C90 C86 112.8(6) . . ?
C15 C13 C14 108.6(7) . . ?
C15 C13 Si1 116.9(7) . . ?
C14 C13 Si1 113.6(4) . . ?
C21 C19 C20 109.5(6) . . ?
C21 C19 Si1 115.0(4) . . ?
C20 C19 Si1 113.3(5) . . ?
C17 C16 C18 111.5(7) . . ?
C17 C16 Si1 116.7(5) . . ?
C18 C16 Si1 109.5(6) . . ?
C18A C16A C14A 110(3) . . ?
C18A C16A Si1 116(3) . . ?
C14A C16A Si1 113.6(14) . . ?
C20A C19A C17A 104(2) . . ?
C20A C19A Si1 111(2) . . ?
C17A C19A Si1 119.0(15) . . ?
C21A C13A C15A 107(3) . . ?
C21A C13A Si1 114.1(16) . . ?
C15A C13A Si1 131(3) . . ?
F12 C91 F10 106.3(8) . . ?
F12 C91 F11 102.6(8) . . ?
F10 C91 F11 105.7(9) . . ?
F12 C91 C88 114.8(8) . . ?
F10 C91 C88 115.7(7) . . ?
F11 C91 C88 110.7(7) . . ?
C113 C108 C109 126.5(15) . . ?
C113 C112 C111 116.7(8) . . ?
C111 C110 C109 120.4(8) . . ?
C110 C111 C112 121.1(7) . . ?
C108 C113 F25 126.3(13) . . ?
C108 C113 C112 121.8(11) . . ?
F25 C113 C112 111.4(9) . . ?
C110 C109 C108 113.4(8) . . ?
C114 C115 C116 109.2(10) . . ?
C117 C116 C115 105.3(8) . . ?
C118 C117 C116 109.0(10) . . ?
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
Ge1 N1 1.853(3) . ?
Ge1 Ni1 2.1595(7) . ?
Ni1 P2 2.2885(11) . ?
Ni1 P3 2.3075(11) . ?
Ni1 P1 2.3105(12) . ?
P2 C52 1.830(4) . ?
P2 C40 1.836(4) . ?
P2 C46 1.840(4) . ?
P3 C64 1.827(4) . ?
P3 C58 1.843(3) . ?
P3 C70 1.847(4) . ?
P1 C34 1.838(4) . ?
P1 C28 1.851(4) . ?
P1 C22 1.854(4) . ?
Si1 C13A 1.75(2) . ?
Si1 C19A 1.782(19) . ?
Si1 N1 1.797(3) . ?
Si1 C16 1.856(6) . ?
Si1 C13 1.872(5) . ?
Si1 C19 1.948(6) . ?
Si1 C16A 2.10(2) . ?
F18 C99 1.325(5) . ?
F3 C82 1.346(5) . ?
F1 C82 1.337(5) . ?
F11 C91 1.347(8) . ?
F23 C107 1.339(6) . ?
F16 C99 1.331(5) . ?
F17 C99 1.331(4) . ?
F20 C106 1.320(7) . ?
F2 C82 1.311(5) . ?
N1 C1 1.465(5) . ?
C76 C77 1.394(5) . ?
C76 C81 1.409(5) . ?
C76 B1 1.643(5) . ?
C52 C57 1.392(5) . ?
C52 C53 1.397(5) . ?
C92 C93 1.394(5) . ?
C92 C97 1.396(5) . ?
C92 B1 1.654(5) . ?
C81 C80 1.400(5) . ?
F22 C107 1.316(7) . ?
C84 C89 1.392(5) . ?
C84 C85 1.406(6) . ?
C84 B1 1.623(6) . ?
C70 C71 1.393(5) . ?
C70 C75 1.393(5) . ?
C40 C45 1.385(5) . ?
C40 C41 1.396(5) . ?
C77 C78 1.403(5) . ?
C78 C79 1.381(5) . ?
C78 C82 1.493(6) . ?
F14 C98 1.321(6) . ?
C51 C50 1.390(5) . ?
C51 C46 1.397(5) . ?
C97 C96 1.392(5) . ?
C53 C54 1.388(5) . ?
C100 C101 1.404(5) . ?
C100 C105 1.406(5) . ?
C100 B1 1.642(5) . ?
C64 C69 1.396(5) . ?
C64 C65 1.403(5) . ?
C105 C104 1.393(5) . ?
C75 C74 1.390(5) . ?
F7 C90 1.299(7) . ?
C80 C79 1.371(6) . ?
C80 C83 1.500(6) . ?
C96 C95 1.379(5) . ?
C96 C99 1.484(6) . ?
C93 C94 1.402(5) . ?
C63 C62 1.386(5) . ?
C63 C58 1.401(5) . ?
C45 C44 1.382(6) . ?
C95 C94 1.373(6) . ?
C46 C47 1.398(5) . ?
C7 C2 1.521(6) . ?
C7 C8 1.531(6) . ?
C7 C9 1.539(5) . ?
C41 C42 1.390(5) . ?
C94 C98 1.490(6) . ?
C34 C35 1.398(5) . ?
C34 C39 1.399(5) . ?
C50 C49 1.385(6) . ?
C2 C3 1.401(6) . ?
C2 C1 1.415(6) . ?
C89 C88 1.387(6) . ?
C47 C48 1.392(6) . ?
F21 C106 1.329(7) . ?
C101 C102 1.393(5) . ?
C62 C61 1.381(6) . ?
C57 C56 1.382(6) . ?
C42 C43 1.377(6) . ?
F15 C98 1.328(6) . ?
C69 C68 1.379(6) . ?
C58 C59 1.390(5) . ?
C3 C4 1.372(6) . ?
C71 C72 1.378(5) . ?
C35 C36 1.396(6) . ?
F8 C90 1.322(6) . ?
C72 C73 1.377(6) . ?
C104 C103 1.379(5) . ?
C104 C107 1.494(5) . ?
C39 C38 1.381(6) . ?
C26 C25 1.379(6) . ?
C26 C27 1.384(5) . ?
C43 C44 1.390(6) . ?
C28 C33 1.373(6) . ?
C28 C29 1.389(6) . ?
C85 C86 1.386(6) . ?
C54 C55 1.369(6) . ?
C65 C66 1.385(6) . ?
C33 C32 1.391(5) . ?
F9 C90 1.364(9) . ?
C36 C37 1.374(7) . ?
C22 C23 1.383(6) . ?
C22 C27 1.390(5) . ?
C38 C37 1.380(6) . ?
C74 C73 1.381(6) . ?
C49 C48 1.380(6) . ?
C56 C55 1.385(6) . ?
C1 C6 1.417(6) . ?
C103 C102 1.395(5) . ?
C4 C5 1.380(6) . ?
C32 C31 1.368(7) . ?
C25 C24 1.374(6) . ?
C107 F23A 1.299(9) . ?
C107 F22A 1.315(9) . ?
C107 F24 1.323(6) . ?
C107 F24A 1.336(9) . ?
C6 C5 1.394(6) . ?
C6 C10 1.517(6) . ?
F13 C98 1.249(6) . ?
C102 C106 1.503(6) . ?
F10 C91 1.342(14) . ?
C68 C67 1.372(7) . ?
C59 C60 1.385(5) . ?
C61 C60 1.382(6) . ?
C83 F4A 1.194(14) . ?
C83 F5A 1.210(15) . ?
C83 F4 1.278(6) . ?
C83 F6 1.294(7) . ?
C83 F5 1.309(7) . ?
C83 F6A 1.325(16) . ?
C24 C23 1.393(6) . ?
F19 C106 1.316(8) . ?
C88 C87 1.387(7) . ?
C88 C91 1.501(9) . ?
C88 C91A 1.61(4) . ?
C30 C31 1.376(7) . ?
C30 C29 1.389(6) . ?
C66 C67 1.378(7) . ?
C86 C87 1.377(7) . ?
C86 C90 1.490(8) . ?
C106 F21A 1.185(19) . ?
C106 F20A 1.22(2) . ?
C106 F19A 1.32(2) . ?
F12 C91 1.293(10) . ?
C12 C10 1.537(6) . ?
C18 C16 1.547(15) . ?
C10 C11 1.524(6) . ?
C15 C13 1.455(17) . ?
C91A F12A 1.328(10) . ?
C91A F10A 1.330(10) . ?
C91A F11A 1.332(10) . ?
C13 C14 1.552(7) . ?
C20 C19 1.557(11) . ?
C19 C21 1.546(8) . ?
C17 C16 1.523(8) . ?
C16A C18A 1.56(5) . ?
C16A C14A 1.56(3) . ?
C19A C20A 1.43(4) . ?
C19A C17A 1.50(3) . ?
C13A C21A 1.56(3) . ?
C13A C15A 1.61(6) . ?
C108 C113 1.265(19) . ?
C108 C109 1.499(8) . ?
C112 C113 1.434(9) . ?
C112 C111 1.469(8) . ?
C110 C111 1.419(8) . ?
C110 C109 1.454(9) . ?
C113 F25 1.309(8) . ?
C114 C115 1.528(10) . ?
C115 C116 1.564(10) . ?
C116 C117 1.559(10) . ?
C118 C117 1.530(10) . ?
