# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2143459'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2022-01-20 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.186(3)
_cell_length_b                   18.874(5)
_cell_length_c                   22.343(6)
_cell_angle_alpha                94.774(10)
_cell_angle_beta                 103.543(11)
_cell_angle_gamma                92.404(12)
_cell_volume                     5376(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       rod
_exptl_crystal_colour            red-purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             2261
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            48303
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.884
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21106
_reflns_number_gt                14000
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0956P)²+3.1248P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21106
_refine_ls_number_parameters     1409
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1733
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         1.199
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.082


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2143456'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H38 Cl Ge N Si'
_chemical_formula_sum            'C21 H38 Cl Ge N Si'
_chemical_formula_weight         440.65

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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'

_cell_length_a                   15.832(3)
_cell_length_b                   9.619(2)
_cell_length_c                   16.603(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.86(3)
_cell_angle_gamma                90
_cell_volume                     2329.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            13412
_diffrn_reflns_av_unetI/netI     0.1750
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.501
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             4014
_reflns_number_gt                2071
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4014
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_restrained_S_all      0.863
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.13136(4) 0.91102(6) 0.07210(4) 0.0269(2) Uani 1 1 d . . . . .
Si1 Si 0.23884(10) 0.69095(14) 0.01639(9) 0.0225(4) Uani 1 1 d . . . . .
Cl1 Cl 0.10492(10) 1.13504(13) 0.03787(8) 0.0341(4) Uani 1 1 d . . . . .
N1 N 0.2100(3) 0.8704(4) 0.0176(2) 0.0192(10) Uani 1 1 d . . . . .
C19 C 0.1485(3) 0.6046(5) -0.0817(3) 0.0278(14) Uani 1 1 d . . . . .
H19 H 0.140482 0.664574 -0.133346 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3539(4) 0.7121(5) -0.0807(3) 0.0337(15) Uani 1 1 d . . . . .
H14A H 0.415522 0.699242 -0.080049 0.051 Uiso 1 1 calc R U . . .
H14B H 0.334491 0.808695 -0.095845 0.051 Uiso 1 1 calc R U . . .
H14C H 0.310916 0.649755 -0.124116 0.051 Uiso 1 1 calc R U . . .
C5 C 0.3708(4) 1.1317(5) -0.0062(3) 0.0277(14) Uani 1 1 d . . . . .
H5 H 0.428271 1.172352 0.028323 0.033 Uiso 1 1 calc R U . . .
C1 C 0.2481(4) 0.9747(5) -0.0205(3) 0.0206(13) Uani 1 1 d . . . . .
C13 C 0.3548(4) 0.6790(5) 0.0092(3) 0.0283(14) Uani 1 1 d . . . . .
H13 H 0.393460 0.752651 0.049214 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1122(4) 0.8845(5) -0.2456(3) 0.0329(15) Uani 1 1 d . . . . .
H9A H 0.127866 0.949692 -0.283018 0.049 Uiso 1 1 calc R U . . .
H9B H 0.052366 0.842385 -0.278971 0.049 Uiso 1 1 calc R U . . .
H9C H 0.158998 0.811493 -0.225293 0.049 Uiso 1 1 calc R U . . .
C2 C 0.2017(3) 1.0160(5) -0.1076(3) 0.0194(13) Uani 1 1 d . . . . .
C4 C 0.3271(4) 1.1720(5) -0.0929(4) 0.0321(15) Uani 1 1 d . . . . .
H4 H 0.354516 1.237695 -0.118061 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4041(4) 0.5415(6) 0.0437(3) 0.0397(17) Uani 1 1 d . . . . .
H15A H 0.370870 0.465671 0.004913 0.060 Uiso 1 1 calc R U . . .
H15B H 0.406176 0.524483 0.102693 0.060 Uiso 1 1 calc R U . . .
H15C H 0.466674 0.546307 0.045707 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1083(4) 0.9624(5) -0.1667(3) 0.0256(14) Uani 1 1 d . . . . .
H7 H 0.086715 0.896109 -0.132312 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0383(3) 1.0803(5) -0.1991(3) 0.0334(15) Uani 1 1 d . . . . .
H8A H 0.034649 1.129608 -0.148885 0.050 Uiso 1 1 calc R U . . .
H8B H -0.022036 1.041661 -0.234856 0.050 Uiso 1 1 calc R U . . .
H8C H 0.057290 1.145186 -0.234381 0.050 Uiso 1 1 calc R U . . .
C3 C 0.2431(4) 1.1145(5) -0.1415(3) 0.0282(14) Uani 1 1 d . . . . .
H3 H 0.212210 1.143182 -0.200497 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2384(4) 0.6152(5) 0.1206(3) 0.0320(15) Uani 1 1 d . . . . .
H16 H 0.179144 0.647019 0.122640 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3336(4) 1.0351(5) 0.0310(3) 0.0233(13) Uani 1 1 d . . . . .
C21 C 0.0558(4) 0.5991(6) -0.0740(4) 0.0463(17) Uani 1 1 d . . . . .
H21A H 0.009068 0.566273 -0.129310 0.069 Uiso 1 1 calc R U . . .
H21B H 0.039394 0.692187 -0.060962 0.069 Uiso 1 1 calc R U . . .
H21C H 0.059170 0.535209 -0.026857 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3833(4) 1.0019(5) 0.1273(3) 0.0262(14) Uani 1 1 d . . . . .
H10 H 0.359101 0.911244 0.138768 0.031 Uiso 1 1 calc R U . . .
C17 C 0.3128(4) 0.6761(6) 0.2039(3) 0.0410(16) Uani 1 1 d . . . . .
H17A H 0.312216 0.626677 0.255285 0.062 Uiso 1 1 calc R U . . .
H17B H 0.300452 0.775014 0.208523 0.062 Uiso 1 1 calc R U . . .
H17C H 0.373076 0.665517 0.200868 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1732(4) 0.4592(5) -0.1032(3) 0.0374(16) Uani 1 1 d . . . . .
H20A H 0.182556 0.396837 -0.053811 0.056 Uiso 1 1 calc R U . . .
H20B H 0.229601 0.464126 -0.114234 0.056 Uiso 1 1 calc R U . . .
H20C H 0.123162 0.423713 -0.155407 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3634(4) 1.1128(6) 0.1841(3) 0.0477(18) Uani 1 1 d . . . . .
H11A H 0.388592 1.202279 0.175838 0.071 Uiso 1 1 calc R U . . .
H11B H 0.392013 1.085564 0.245737 0.071 Uiso 1 1 calc R U . . .
H11C H 0.297022 1.121419 0.166910 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4878(4) 0.9862(6) 0.1550(3) 0.0405(16) Uani 1 1 d . . . . .
H12A H 0.500122 0.926664 0.112938 0.061 Uiso 1 1 calc R U . . .
H12B H 0.514306 0.943935 0.213273 0.061 Uiso 1 1 calc R U . . .
H12C H 0.515230 1.077891 0.156457 0.061 Uiso 1 1 calc R U . . .
C18 C 0.2356(5) 0.4573(5) 0.1264(4) 0.057(2) Uani 1 1 d . . . . .
H18A H 0.283102 0.416804 0.109506 0.086 Uiso 1 1 calc R U . . .
H18B H 0.175247 0.423497 0.086867 0.086 Uiso 1 1 calc R U . . .
H18C H 0.246543 0.430027 0.186515 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.843(4) . ?
Ge1 Cl1 2.2266(15) . ?
Si1 N1 1.788(4) . ?
Si1 C16 1.879(5) . ?
Si1 C13 1.889(5) . ?
Si1 C19 1.890(5) . ?
N1 C1 1.438(6) . ?
C19 C21 1.524(7) . ?
C19 C20 1.531(6) . ?
C14 C13 1.520(6) . ?
C5 C6 1.369(7) . ?
C5 C4 1.387(7) . ?
C1 C2 1.400(6) . ?
C1 C6 1.416(7) . ?
C13 C15 1.529(7) . ?
C9 C7 1.532(6) . ?
C2 C3 1.390(6) . ?
C2 C7 1.513(7) . ?
C4 C3 1.374(7) . ?
C7 C8 1.530(6) . ?
C16 C18 1.524(7) . ?
C16 C17 1.542(6) . ?
C6 C10 1.516(6) . ?
C10 C11 1.535(7) . ?
C10 C12 1.541(7) . ?

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 Cl1 100.12(13) . . ?
N1 Si1 C16 105.8(2) . . ?
N1 Si1 C13 108.5(2) . . ?
C16 Si1 C13 112.7(2) . . ?
N1 Si1 C19 108.9(2) . . ?
C16 Si1 C19 110.5(2) . . ?
C13 Si1 C19 110.3(2) . . ?
C1 N1 Si1 121.1(3) . . ?
C1 N1 Ge1 123.2(3) . . ?
Si1 N1 Ge1 115.7(2) . . ?
C21 C19 C20 109.2(4) . . ?
C21 C19 Si1 111.9(4) . . ?
C20 C19 Si1 115.3(4) . . ?
C6 C5 C4 122.0(5) . . ?
C2 C1 C6 120.1(5) . . ?
C2 C1 N1 120.8(5) . . ?
C6 C1 N1 119.1(4) . . ?
C14 C13 C15 111.0(4) . . ?
C14 C13 Si1 114.2(4) . . ?
C15 C13 Si1 113.3(4) . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 C7 117.8(4) . . ?
C1 C2 C7 124.1(5) . . ?
C3 C4 C5 118.3(5) . . ?
C2 C7 C8 111.6(4) . . ?
C2 C7 C9 111.5(4) . . ?
C8 C7 C9 109.1(4) . . ?
C4 C3 C2 122.5(5) . . ?
C18 C16 C17 110.7(4) . . ?
C18 C16 Si1 117.1(4) . . ?
C17 C16 Si1 113.8(4) . . ?
C5 C6 C1 119.0(5) . . ?
C5 C6 C10 118.8(5) . . ?
C1 C6 C10 122.2(5) . . ?
C6 C10 C11 110.7(4) . . ?
C6 C10 C12 113.0(5) . . ?
C11 C10 C12 109.7(4) . . ?

_refine_diff_density_max         0.816
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.097


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2143457'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H76 Cl2 N2 Si2 Sn2'
_chemical_formula_sum            'C42 H76 Cl2 N2 Si2 Sn2'
_chemical_formula_weight         973.50

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.148(2)
_cell_length_b                   9.655(2)
_cell_length_c                   15.011(3)
_cell_angle_alpha                101.80(3)
_cell_angle_beta                 96.15(3)
_cell_angle_gamma                109.26(3)
_cell_volume                     1203.1(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            16820
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.663
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4727
_reflns_number_gt                4323
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+0.2471P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4727
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0439
_refine_ls_wR_factor_gt          0.0432
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.93406(2) 0.32806(2) 0.88197(2) 0.02858(4) Uani 1 1 d . . . . .
Si1 Si 0.74515(4) 0.53570(4) 0.77101(3) 0.01903(8) Uani 1 1 d . . . . .
Cl1 Cl 1.15756(5) 0.59410(5) 0.95383(3) 0.04102(11) Uani 1 1 d . . . . .
N1 N 0.78333(13) 0.37393(12) 0.78776(8) 0.0184(2) Uani 1 1 d . . . . .
C1 C 0.70104(15) 0.22425(15) 0.72446(9) 0.0171(3) Uani 1 1 d . . . . .
C6 C 0.56306(16) 0.12273(15) 0.74376(10) 0.0189(3) Uani 1 1 d . . . . .
C2 C 0.76170(16) 0.17450(15) 0.64565(10) 0.0192(3) Uani 1 1 d . . . . .
C5 C 0.48705(17) -0.02183(16) 0.68272(10) 0.0237(3) Uani 1 1 d . . . . .
H5 H 0.394330 -0.089718 0.695254 0.028 Uiso 1 1 calc R U . . .
C3 C 0.68080(18) 0.02947(16) 0.58718(10) 0.0235(3) Uani 1 1 d . . . . .
H3 H 0.720603 -0.003233 0.534117 0.028 Uiso 1 1 calc R U . . .
C10 C 0.49355(17) 0.16064(16) 0.82904(10) 0.0226(3) Uani 1 1 d . . . . .
H10 H 0.550974 0.270464 0.860901 0.027 Uiso 1 1 calc R U . . .
C16 C 0.53346(17) 0.47064(16) 0.70669(11) 0.0236(3) Uani 1 1 d . . . . .
H16 H 0.468607 0.394091 0.736411 0.028 Uiso 1 1 calc R U . . .
C7 C 0.91518(17) 0.27084(17) 0.62284(11) 0.0258(3) Uani 1 1 d . . . . .
H7 H 0.953892 0.373087 0.667733 0.031 Uiso 1 1 calc R U . . .
C19 C 0.88322(17) 0.63378(16) 0.69769(11) 0.0252(3) Uani 1 1 d . . . . .
H19 H 0.868172 0.553830 0.639793 0.030 Uiso 1 1 calc R U . . .
C13 C 0.77585(19) 0.66230(17) 0.89149(11) 0.0296(3) Uani 1 1 d . . . . .
H13 H 0.869019 0.653963 0.928269 0.035 Uiso 1 1 calc R U . . .
C4 C 0.54409(18) -0.06750(16) 0.60487(10) 0.0255(3) Uani 1 1 d . . . . .
H4 H 0.489715 -0.164998 0.563678 0.031 Uiso 1 1 calc R U . . .
C21 C 1.05862(19) 0.68847(18) 0.74196(12) 0.0329(4) Uani 1 1 d . . . . .
H21A H 1.123406 0.724626 0.697596 0.049 Uiso 1 1 calc R U . . .
H21B H 1.082168 0.604274 0.758838 0.049 Uiso 1 1 calc R U . . .
H21C H 1.082123 0.771375 0.797675 0.049 Uiso 1 1 calc R U . . .
C18 C 0.5087(2) 0.3889(2) 0.60416(11) 0.0323(4) Uani 1 1 d . . . . .
H18A H 0.397530 0.357136 0.575447 0.048 Uiso 1 1 calc R U . . .
H18B H 0.538554 0.299409 0.599232 0.048 Uiso 1 1 calc R U . . .
H18C H 0.574377 0.457771 0.572304 0.048 Uiso 1 1 calc R U . . .
C12 C 0.31769(18) 0.13436(19) 0.80357(13) 0.0328(4) Uani 1 1 d . . . . .
H12A H 0.303403 0.194078 0.760127 0.049 Uiso 1 1 calc R U . . .
H12B H 0.278983 0.165798 0.859783 0.049 Uiso 1 1 calc R U . . .
H12C H 0.258428 0.026425 0.774545 0.049 Uiso 1 1 calc R U . . .
C20 C 0.8467(2) 0.76275(19) 0.66526(14) 0.0392(4) Uani 1 1 d . . . . .
H20A H 0.855427 0.843382 0.719442 0.059 Uiso 1 1 calc R U . . .
H20B H 0.739412 0.722721 0.628701 0.059 Uiso 1 1 calc R U . . .
H20C H 0.922139 0.803909 0.627065 0.059 Uiso 1 1 calc R U . . .
C14 C 0.6378(2) 0.6050(2) 0.94147(13) 0.0417(4) Uani 1 1 d . . . . .
H14A H 0.669881 0.657480 1.007559 0.063 Uiso 1 1 calc R U . . .
H14B H 0.608622 0.495524 0.934000 0.063 Uiso 1 1 calc R U . . .
H14C H 0.547029 0.625517 0.914610 0.063 Uiso 1 1 calc R U . . .
C15 C 0.8178(3) 0.83345(18) 0.89930(14) 0.0465(5) Uani 1 1 d . . . . .
H15A H 0.730599 0.848974 0.863938 0.070 Uiso 1 1 calc R U . . .
H15B H 0.913628 0.872068 0.874372 0.070 Uiso 1 1 calc R U . . .
H15C H 0.835628 0.887887 0.964550 0.070 Uiso 1 1 calc R U . . .
C8 C 0.8938(2) 0.2930(2) 0.52474(12) 0.0360(4) Uani 1 1 d . . . . .
H8A H 0.860152 0.194537 0.479327 0.054 Uiso 1 1 calc R U . . .
H8B H 0.994109 0.360210 0.514837 0.054 Uiso 1 1 calc R U . . .
H8C H 0.813595 0.338530 0.517304 0.054 Uiso 1 1 calc R U . . .
C11 C 0.5156(2) 0.06715(19) 0.89751(11) 0.0339(4) Uani 1 1 d . . . . .
H11A H 0.457500 -0.040920 0.868299 0.051 Uiso 1 1 calc R U . . .
H11B H 0.475500 0.097900 0.953265 0.051 Uiso 1 1 calc R U . . .
H11C H 0.628001 0.084933 0.914565 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4625(2) 0.5966(2) 0.71508(14) 0.0396(4) Uani 1 1 d . . . . .
H17A H 0.522796 0.675484 0.687349 0.059 Uiso 1 1 calc R U . . .
H17B H 0.467365 0.641116 0.780652 0.059 Uiso 1 1 calc R U . . .
H17C H 0.352336 0.552835 0.682567 0.059 Uiso 1 1 calc R U . . .
C9 C 1.0404(2) 0.1994(2) 0.63570(15) 0.0448(5) Uani 1 1 d . . . . .
H9A H 1.054824 0.188005 0.699092 0.067 Uiso 1 1 calc R U . . .
H9B H 1.140454 0.265063 0.624630 0.067 Uiso 1 1 calc R U . . .
H9C H 1.005794 0.099591 0.591592 0.067 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.0826(13) . ?
Sn1 Cl1 2.6203(13) . ?
Sn1 Cl1 2.7291(8) 2_767 ?
Si1 N1 1.7692(12) . ?
Si1 C13 1.8983(17) . ?
Si1 C16 1.9032(17) . ?
Si1 C19 1.9079(16) . ?
N1 C1 1.4575(18) . ?
C1 C6 1.420(2) . ?
C1 C2 1.423(2) . ?
C6 C5 1.404(2) . ?
C6 C10 1.522(2) . ?
C2 C3 1.397(2) . ?
C2 C7 1.525(2) . ?
C5 C4 1.380(2) . ?
C3 C4 1.383(2) . ?
C10 C12 1.535(2) . ?
C10 C11 1.539(2) . ?
C16 C18 1.534(2) . ?
C16 C17 1.547(2) . ?
C7 C8 1.532(2) . ?
C7 C9 1.534(2) . ?
C19 C21 1.537(2) . ?
C19 C20 1.546(2) . ?
C13 C14 1.542(2) . ?
C13 C15 1.545(2) . ?

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 Cl1 102.88(4) . . ?
N1 Sn1 Cl1 103.19(4) . 2_767 ?
Cl1 Sn1 Cl1 80.56(4) . 2_767 ?
N1 Si1 C13 105.81(7) . . ?
N1 Si1 C16 108.21(7) . . ?
C13 Si1 C16 111.70(8) . . ?
N1 Si1 C19 110.21(6) . . ?
C13 Si1 C19 112.12(8) . . ?
C16 Si1 C19 108.70(7) . . ?
Sn1 Cl1 Sn1 99.44(4) . 2_767 ?
C1 N1 Si1 121.90(9) . . ?
C1 N1 Sn1 101.47(8) . . ?
Si1 N1 Sn1 136.61(7) . . ?
C6 C1 C2 119.02(12) . . ?
C6 C1 N1 120.01(12) . . ?
C2 C1 N1 120.88(12) . . ?
C5 C6 C1 119.11(13) . . ?
C5 C6 C10 117.43(13) . . ?
C1 C6 C10 123.44(13) . . ?
C3 C2 C1 119.30(13) . . ?
C3 C2 C7 117.70(13) . . ?
C1 C2 C7 122.98(13) . . ?
C4 C5 C6 121.44(14) . . ?
C4 C3 C2 121.43(14) . . ?
C6 C10 C12 111.96(13) . . ?
C6 C10 C11 111.13(12) . . ?
C12 C10 C11 109.34(13) . . ?
C18 C16 C17 109.40(13) . . ?
C18 C16 Si1 113.59(11) . . ?
C17 C16 Si1 114.70(12) . . ?
C2 C7 C8 112.69(13) . . ?
C2 C7 C9 109.90(13) . . ?
C8 C7 C9 110.19(14) . . ?
C21 C19 C20 110.00(13) . . ?
C21 C19 Si1 113.39(11) . . ?
C20 C19 Si1 115.72(11) . . ?
C14 C13 C15 109.80(14) . . ?
C14 C13 Si1 112.66(11) . . ?
C15 C13 Si1 116.62(12) . . ?
C5 C4 C3 119.62(14) . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.043




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2_KCl
_database_code_depnum_ccdc_archive 'CCDC 2143458'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H76 Cl3 K N2 Si2 Sn2'
_chemical_formula_sum            'C42 H76 Cl3 K N2 Si2 Sn2'
_chemical_formula_weight         1048.05

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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.130(2)
_cell_length_b                   14.968(3)
_cell_length_c                   16.561(3)
_cell_angle_alpha                72.19(3)
_cell_angle_beta                 77.40(3)
_cell_angle_gamma                79.94(3)
_cell_volume                     2546.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            27458
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.481
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9943
_reflns_number_gt                6339
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9943
_refine_ls_number_parameters     489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_restrained_S_all      0.883
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Sn2 Sn 0.22839(2) 0.73838(2) 0.84543(2) 0.02205(8) Uani 1 1 d . . . . .
Sn1 Sn 0.51986(2) 0.54718(2) 0.86106(2) 0.02172(8) Uani 1 1 d . . . . .
K1 K 0.91437(8) 0.65834(6) 0.71917(6) 0.0350(2) Uani 1 1 d . . . . .
Cl3 Cl 0.40503(9) 0.66929(7) 0.73917(7) 0.0359(3) Uani 1 1 d . . . . .
Si1 Si 0.55492(8) 0.36016(7) 0.79014(7) 0.0187(2) Uani 1 1 d . . . . .
Cl2 Cl 0.10257(9) 0.62603(7) 0.82934(7) 0.0370(3) Uani 1 1 d . . . . .
Cl1 Cl 0.66810(9) 0.66346(8) 0.82966(8) 0.0426(3) Uani 1 1 d . . . . .
Si2 Si 0.22674(10) 0.96661(8) 0.73814(7) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.6219(2) 0.46128(19) 0.78305(18) 0.0169(7) Uani 1 1 d . . . . .
N2 N 0.1613(2) 0.8620(2) 0.75555(18) 0.0186(7) Uani 1 1 d . . . . .
C7 C 0.6605(3) 0.5824(3) 0.6016(2) 0.0251(9) Uani 1 1 d . . . . .
H7 H 0.580804 0.565283 0.640674 0.030 Uiso 1 1 calc R U . . .
C22 C 0.0599(3) 0.8612(2) 0.7160(2) 0.0183(8) Uani 1 1 d . . . . .
C6 C 0.8508(3) 0.4361(3) 0.7772(2) 0.0210(9) Uani 1 1 d . . . . .
C1 C 0.7455(3) 0.4756(2) 0.7365(2) 0.0186(8) Uani 1 1 d . . . . .
C27 C 0.0782(3) 0.8443(2) 0.6343(2) 0.0184(8) Uani 1 1 d . . . . .
C16 C 0.5851(3) 0.2617(2) 0.8901(2) 0.0222(9) Uani 1 1 d . . . . .
H16 H 0.677011 0.252353 0.886803 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8411(3) 0.3869(3) 0.8727(2) 0.0229(9) Uani 1 1 d . . . . .
H10 H 0.751577 0.381015 0.897536 0.027 Uiso 1 1 calc R U . . .
C5 C 0.9699(3) 0.4436(3) 0.7276(2) 0.0254(9) Uani 1 1 d . . . . .
H5 H 1.040030 0.416681 0.754524 0.030 Uiso 1 1 calc R U . . .
C31 C 0.2068(3) 0.8178(3) 0.5863(2) 0.0235(9) Uani 1 1 d . . . . .
H31 H 0.269302 0.820664 0.620358 0.028 Uiso 1 1 calc R U . . .
C2 C 0.7649(3) 0.5273(3) 0.6481(2) 0.0200(8) Uani 1 1 d . . . . .
C19 C 0.6217(3) 0.3192(3) 0.6907(2) 0.0272(9) Uani 1 1 d . . . . .
H19 H 0.621808 0.377391 0.640928 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5309(3) 0.2873(3) 0.9752(2) 0.0324(10) Uani 1 1 d . . . . .
H17A H 0.440211 0.293013 0.984361 0.049 Uiso 1 1 calc R U . . .
H17B H 0.557269 0.347483 0.972241 0.049 Uiso 1 1 calc R U . . .
H17C H 0.560835 0.237598 1.023062 0.049 Uiso 1 1 calc R U . . .
C23 C -0.0659(3) 0.8770(2) 0.7591(2) 0.0214(9) Uani 1 1 d . . . . .
C25 C -0.1438(3) 0.8700(3) 0.6352(3) 0.0288(10) Uani 1 1 d . . . . .
H25 H -0.211727 0.875158 0.607160 0.035 Uiso 1 1 calc R U . . .
C26 C -0.0223(3) 0.8510(3) 0.5955(2) 0.0261(9) Uani 1 1 d . . . . .
H26 H -0.007856 0.842375 0.539501 0.031 Uiso 1 1 calc R U . . .
C13 C 0.3816(3) 0.4009(3) 0.7953(2) 0.0261(9) Uani 1 1 d . . . . .
H13 H 0.362007 0.446171 0.831237 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6615(4) 0.6886(3) 0.5842(3) 0.0375(11) Uani 1 1 d . . . . .
H8A H 0.660673 0.702973 0.638228 0.056 Uiso 1 1 calc R U . . .
H8B H 0.588077 0.722610 0.559933 0.056 Uiso 1 1 calc R U . . .
H8C H 0.736414 0.708445 0.543185 0.056 Uiso 1 1 calc R U . . .
C3 C 0.8862(3) 0.5321(3) 0.6020(2) 0.0282(10) Uani 1 1 d . . . . .
H3 H 0.898758 0.565870 0.542612 0.034 Uiso 1 1 calc R U . . .
C11 C 0.8878(4) 0.4448(3) 0.9192(3) 0.0380(11) Uani 1 1 d . . . . .
H11A H 0.975005 0.453127 0.894882 0.057 Uiso 1 1 calc R U . . .
H11B H 0.880031 0.411424 0.980720 0.057 Uiso 1 1 calc R U . . .
H11C H 0.838300 0.506780 0.911710 0.057 Uiso 1 1 calc R U . . .
C28 C -0.0956(3) 0.8901(3) 0.8492(3) 0.0328(11) Uani 1 1 d . . . . .
H28 H -0.018199 0.903874 0.862022 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3464(3) 0.4578(3) 0.7077(3) 0.0327(10) Uani 1 1 d . . . . .
H15A H 0.354877 0.415542 0.671275 0.049 Uiso 1 1 calc R U . . .
H15B H 0.401441 0.507065 0.679627 0.049 Uiso 1 1 calc R U . . .
H15C H 0.260381 0.487082 0.716335 0.049 Uiso 1 1 calc R U . . .
C33 C 0.2345(4) 0.8876(3) 0.4971(2) 0.0354(11) Uani 1 1 d . . . . .
H33A H 0.321309 0.874242 0.471280 0.053 Uiso 1 1 calc R U . . .
H33B H 0.219486 0.952180 0.502439 0.053 Uiso 1 1 calc R U . . .
H33C H 0.180390 0.881039 0.460268 0.053 Uiso 1 1 calc R U . . .
C4 C 0.9877(3) 0.4895(3) 0.6401(3) 0.0304(10) Uani 1 1 d . . . . .
H4 H 1.068862 0.491480 0.606911 0.036 Uiso 1 1 calc R U . . .
C12 C 0.9118(3) 0.2872(3) 0.8903(3) 0.0342(11) Uani 1 1 d . . . . .
H12A H 0.885731 0.251539 0.857677 0.051 Uiso 1 1 calc R U . . .
H12B H 0.893645 0.254874 0.952034 0.051 Uiso 1 1 calc R U . . .
H12C H 1.000997 0.291441 0.872600 0.051 Uiso 1 1 calc R U . . .
C24 C -0.1619(3) 0.8810(3) 0.7176(3) 0.0289(10) Uani 1 1 d . . . . .
H24 H -0.244450 0.891861 0.746520 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5497(4) 0.1649(3) 0.8966(3) 0.0355(10) Uani 1 1 d . . . . .
H18A H 0.573354 0.118650 0.948522 0.053 Uiso 1 1 calc R U . . .
H18B H 0.593100 0.144834 0.845682 0.053 Uiso 1 1 calc R U . . .
H18C H 0.459971 0.169502 0.899577 0.053 Uiso 1 1 calc R U . . .
C32 C 0.2197(4) 0.7172(3) 0.5797(3) 0.0358(11) Uani 1 1 d . . . . .
H32A H 0.158322 0.712323 0.547403 0.054 Uiso 1 1 calc R U . . .
H32B H 0.205987 0.673470 0.637683 0.054 Uiso 1 1 calc R U . . .
H32C H 0.303247 0.701128 0.549846 0.054 Uiso 1 1 calc R U . . .
C34 C 0.1052(4) 1.0712(3) 0.7173(3) 0.0401(11) Uani 1 1 d . . . . .
H34 H 0.029709 1.051704 0.760598 0.048 Uiso 1 1 calc R U . . .
C21 C 0.7568(3) 0.2732(3) 0.6861(3) 0.0392(12) Uani 1 1 d . . . . .
H21A H 0.762267 0.215698 0.734019 0.059 Uiso 1 1 calc R U . . .
H21B H 0.809060 0.317553 0.689958 0.059 Uiso 1 1 calc R U . . .
H21C H 0.785176 0.257191 0.631375 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5425(4) 0.2530(3) 0.6730(3) 0.0384(11) Uani 1 1 d . . . . .
H20A H 0.574737 0.244263 0.615580 0.058 Uiso 1 1 calc R U . . .
H20B H 0.456055 0.281615 0.675865 0.058 Uiso 1 1 calc R U . . .
H20C H 0.547207 0.191587 0.716428 0.058 Uiso 1 1 calc R U . . .
C37 C 0.3606(4) 0.9831(3) 0.6400(3) 0.0428(12) Uani 1 1 d . . . . .
H37 H 0.328339 0.970273 0.593288 0.051 Uiso 1 1 calc R U . . .
C35 C 0.0655(4) 1.0974(3) 0.6305(3) 0.0473(12) Uani 1 1 d . . . . .
H35A H -0.004845 1.147180 0.628406 0.071 Uiso 1 1 calc R U . . .
H35B H 0.040971 1.041758 0.621831 0.071 Uiso 1 1 calc R U . . .
H35C H 0.134725 1.120402 0.585000 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2936(3) 0.3251(3) 0.8398(3) 0.0425(12) Uani 1 1 d . . . . .
H14A H 0.207609 0.354719 0.841624 0.064 Uiso 1 1 calc R U . . .
H14B H 0.308709 0.294269 0.898657 0.064 Uiso 1 1 calc R U . . .
H14C H 0.308332 0.278032 0.807581 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6611(4) 0.5605(3) 0.5167(2) 0.0415(12) Uani 1 1 d . . . . .
H9A H 0.730020 0.587521 0.473284 0.062 Uiso 1 1 calc R U . . .
H9B H 0.582624 0.588121 0.496607 0.062 Uiso 1 1 calc R U . . .
H9C H 0.670877 0.491934 0.526222 0.062 Uiso 1 1 calc R U . . .
C41 C 0.1882(5) 0.9483(3) 0.9210(3) 0.0604(15) Uani 1 1 d . . . . .
H41A H 0.226770 0.936288 0.971724 0.091 Uiso 1 1 calc R U . . .
H41B H 0.137493 0.897781 0.929443 0.091 Uiso 1 1 calc R U . . .
H41C H 0.135761 1.009057 0.912734 0.091 Uiso 1 1 calc R U . . .
C30 C -0.1356(4) 0.8004(3) 0.9172(3) 0.0467(12) Uani 1 1 d . . . . .
H30A H -0.213777 0.786918 0.907952 0.070 Uiso 1 1 calc R U . . .
H30B H -0.147087 0.809453 0.974716 0.070 Uiso 1 1 calc R U . . .
H30C H -0.071538 0.747267 0.912715 0.070 Uiso 1 1 calc R U . . .
C38 C 0.3997(4) 1.0838(3) 0.6022(3) 0.0546(13) Uani 1 1 d . . . . .
H38A H 0.439753 1.098241 0.643220 0.082 Uiso 1 1 calc R U . . .
H38B H 0.326305 1.129552 0.591664 0.082 Uiso 1 1 calc R U . . .
H38C H 0.458002 1.087523 0.547922 0.082 Uiso 1 1 calc R U . . .
C40 C 0.2933(5) 0.9510(3) 0.8382(3) 0.0513(13) Uani 1 1 d . . . . .
H40 H 0.341238 0.886669 0.849593 0.062 Uiso 1 1 calc R U . . .
C36 C 0.1344(5) 1.1618(3) 0.7342(3) 0.0580(14) Uani 1 1 d . . . . .
H36A H 0.207490 1.185221 0.693090 0.087 Uiso 1 1 calc R U . . .
H36B H 0.150717 1.146373 0.793038 0.087 Uiso 1 1 calc R U . . .
H36C H 0.063254 1.210676 0.727039 0.087 Uiso 1 1 calc R U . . .
C39 C 0.4727(4) 0.9127(3) 0.6546(3) 0.0630(16) Uani 1 1 d . . . . .
H39A H 0.536797 0.925181 0.602900 0.095 Uiso 1 1 calc R U . . .
H39B H 0.450268 0.848823 0.667114 0.095 Uiso 1 1 calc R U . . .
H39C H 0.504404 0.918071 0.703527 0.095 Uiso 1 1 calc R U . . .
C29 C -0.1960(4) 0.9740(3) 0.8564(3) 0.0589(15) Uani 1 1 d . . . . .
H29A H -0.175797 1.029329 0.808002 0.088 Uiso 1 1 calc R U . . .
H29B H -0.199286 0.988518 0.910707 0.088 Uiso 1 1 calc R U . . .
H29C H -0.276772 0.957340 0.855075 0.088 Uiso 1 1 calc R U . . .
C42 C 0.3878(5) 1.0205(4) 0.8308(3) 0.0816(19) Uani 1 1 d . . . . .
H42A H 0.345886 1.085253 0.819906 0.122 Uiso 1 1 calc R U . . .
H42B H 0.456393 1.016295 0.783151 0.122 Uiso 1 1 calc R U . . .
H42C H 0.420147 1.003506 0.884689 0.122 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Sn2 N2 2.124(3) . ?
Sn2 Cl2 2.4747(12) . ?
Sn2 Cl3 2.6309(13) . ?
Sn1 N1 2.116(3) . ?
Sn1 Cl1 2.4703(13) . ?
Sn1 Cl3 2.6645(15) . ?
K1 Cl1 2.9480(16) . ?
K1 Cl2 2.9534(16) 1_655 ?
K1 C25 3.061(4) 1_655 ?
K1 C26 3.080(4) 1_655 ?
K1 C4 3.099(4) . ?
K1 C5 3.130(4) . ?
K1 C3 3.186(4) . ?
K1 C24 3.286(4) 1_655 ?
K1 C6 3.327(4) . ?
K1 C27 3.365(4) 1_655 ?
K1 C2 3.378(4) . ?
K1 C1 3.491(4) . ?
Si1 N1 1.764(3) . ?
Si1 C19 1.888(3) . ?
Si1 C16 1.898(4) . ?
Si1 C13 1.910(3) . ?
Si2 N2 1.761(3) . ?
Si2 C34 1.879(4) . ?
Si2 C40 1.894(4) . ?
Si2 C37 1.936(4) . ?
N1 C1 1.439(4) . ?
N2 C22 1.427(4) . ?
C7 C2 1.513(5) . ?
C7 C8 1.528(5) . ?
C7 C9 1.536(5) . ?
C7 H7 1.0000 . ?
C22 C27 1.417(5) . ?
C22 C23 1.440(4) . ?
C6 C5 1.402(5) . ?
C6 C1 1.427(5) . ?
C6 C10 1.515(5) . ?
C1 C2 1.420(5) . ?
C27 C26 1.382(5) . ?
C27 C31 1.528(4) . ?
C16 C18 1.534(5) . ?
C16 C17 1.540(5) . ?
C16 H16 1.0000 . ?
C10 C11 1.534(5) . ?
C10 C12 1.535(5) . ?
C10 H10 1.0000 . ?
C5 C4 1.388(5) . ?
C5 H5 0.9500 . ?
C31 C32 1.522(5) . ?
C31 C33 1.530(5) . ?
C31 H31 1.0000 . ?
C2 C3 1.400(5) . ?
C19 C21 1.536(5) . ?
C19 C20 1.561(5) . ?
C19 H19 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C23 C24 1.375(5) . ?
C23 C28 1.521(5) . ?
C25 C26 1.390(5) . ?
C25 C24 1.392(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C13 C14 1.533(5) . ?
C13 C15 1.536(5) . ?
C13 H13 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C28 C30 1.529(6) . ?
C28 C29 1.543(5) . ?
C28 H28 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C4 H4 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C24 H24 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C35 1.513(6) . ?
C34 C36 1.565(5) . ?
C34 H34 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C37 C39 1.497(5) . ?
C37 C38 1.546(6) . ?
C37 H37 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C41 C40 1.591(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 C42 1.566(6) . ?
C40 H40 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
N2 Sn2 Cl2 98.65(8) . . ?
N2 Sn2 Cl3 98.91(8) . . ?
Cl2 Sn2 Cl3 85.23(4) . . ?
N1 Sn1 Cl1 98.74(8) . . ?
N1 Sn1 Cl3 96.22(8) . . ?
Cl1 Sn1 Cl3 87.25(5) . . ?
Cl1 K1 Cl2 107.80(5) . 1_655 ?
Cl1 K1 C25 88.39(8) . 1_655 ?
Cl2 K1 C25 110.25(8) 1_655 1_655 ?
Cl1 K1 C26 114.49(8) . 1_655 ?
Cl2 K1 C26 98.86(8) 1_655 1_655 ?
C25 K1 C26 26.17(9) 1_655 1_655 ?
Cl1 K1 C4 115.52(8) . . ?
Cl2 K1 C4 102.27(8) 1_655 . ?
C25 K1 C4 131.05(11) 1_655 . ?
C26 K1 C4 115.25(11) 1_655 . ?
Cl1 K1 C5 101.01(8) . . ?
Cl2 K1 C5 87.72(8) 1_655 . ?
C25 K1 C5 156.30(11) 1_655 . ?
C26 K1 C5 139.46(10) 1_655 . ?
C4 K1 C5 25.73(9) . . ?
Cl1 K1 C3 102.29(8) . . ?
Cl2 K1 C3 127.52(8) 1_655 . ?
C25 K1 C3 112.61(11) 1_655 . ?
C26 K1 C3 106.42(11) 1_655 . ?
C4 K1 C3 25.25(9) . . ?
C5 K1 C3 44.32(10) . . ?
Cl1 K1 C24 75.28(8) . 1_655 ?
Cl2 K1 C24 93.71(8) 1_655 1_655 ?
C25 K1 C24 25.02(9) 1_655 1_655 ?
C26 K1 C24 43.68(10) 1_655 1_655 ?
C4 K1 C24 156.07(11) . 1_655 ?
C5 K1 C24 176.27(10) . 1_655 ?
C3 K1 C24 135.64(11) . 1_655 ?
Cl1 K1 C6 76.21(7) . . ?
Cl2 K1 C6 96.55(8) 1_655 . ?
C25 K1 C6 152.22(10) 1_655 . ?
C26 K1 C6 157.12(10) 1_655 . ?
C4 K1 C6 44.34(10) . . ?
C5 K1 C6 24.84(8) . . ?
C3 K1 C6 50.71(10) . . ?
C24 K1 C6 151.43(9) 1_655 . ?
Cl1 K1 C27 124.22(7) . 1_655 ?
Cl2 K1 C27 74.71(7) 1_655 1_655 ?
C25 K1 C27 44.15(9) 1_655 1_655 ?
C26 K1 C27 24.25(9) 1_655 1_655 ?
C4 K1 C27 118.14(10) . 1_655 ?
C5 K1 C27 134.46(9) . 1_655 ?
C3 K1 C27 120.10(10) . 1_655 ?
C24 K1 C27 49.27(9) 1_655 1_655 ?
C6 K1 C27 159.23(8) . 1_655 ?
Cl1 K1 C2 77.88(7) . . ?
Cl2 K1 C2 137.73(7) 1_655 . ?
C25 K1 C2 111.77(10) 1_655 . ?
C26 K1 C2 117.17(10) 1_655 . ?
C4 K1 C2 43.76(9) . . ?
C5 K1 C2 50.67(9) . . ?
C3 K1 C2 24.41(8) . . ?
C24 K1 C2 127.34(9) 1_655 . ?
C6 K1 C2 42.85(9) . . ?
C27 K1 C2 137.62(9) 1_655 . ?
Cl1 K1 C1 65.23(6) . . ?
Cl2 K1 C1 119.78(7) 1_655 . ?
C25 K1 C1 128.21(10) 1_655 . ?
C26 K1 C1 140.05(10) 1_655 . ?
C4 K1 C1 50.32(9) . . ?
C5 K1 C1 42.81(8) . . ?
C3 K1 C1 42.44(9) . . ?
C24 K1 C1 133.87(9) 1_655 . ?
C6 K1 C1 24.01(8) . . ?
C27 K1 C1 161.34(9) 1_655 . ?
C2 K1 C1 23.79(8) . . ?
Sn2 Cl3 Sn1 95.81(4) . . ?
N1 Si1 C19 109.14(16) . . ?
N1 Si1 C16 110.99(15) . . ?
C19 Si1 C16 109.94(16) . . ?
N1 Si1 C13 105.11(15) . . ?
C19 Si1 C13 110.73(17) . . ?
C16 Si1 C13 110.83(17) . . ?
Sn2 Cl2 K1 129.85(5) . 1_455 ?
Sn1 Cl1 K1 125.45(5) . . ?
N2 Si2 C34 109.83(17) . . ?
N2 Si2 C40 105.66(18) . . ?
C34 Si2 C40 113.3(2) . . ?
N2 Si2 C37 111.14(16) . . ?
C34 Si2 C37 108.5(2) . . ?
C40 Si2 C37 108.4(2) . . ?
C1 N1 Si1 121.0(2) . . ?
C1 N1 Sn1 122.9(2) . . ?
Si1 N1 Sn1 115.48(14) . . ?
C22 N2 Si2 121.4(2) . . ?
C22 N2 Sn2 120.5(2) . . ?
Si2 N2 Sn2 117.89(15) . . ?
C2 C7 C8 110.9(3) . . ?
C2 C7 C9 114.1(3) . . ?
C8 C7 C9 109.2(3) . . ?
C2 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C27 C22 N2 121.9(3) . . ?
C27 C22 C23 117.7(3) . . ?
N2 C22 C23 120.4(3) . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C10 117.5(3) . . ?
C1 C6 C10 123.3(3) . . ?
C5 C6 K1 69.7(2) . . ?
C1 C6 K1 84.5(2) . . ?
C10 C6 K1 114.7(2) . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 N1 120.4(3) . . ?
C6 C1 N1 120.9(3) . . ?
C2 C1 K1 73.6(2) . . ?
C6 C1 K1 71.5(2) . . ?
N1 C1 K1 127.48(19) . . ?
C26 C27 C22 120.0(3) . . ?
C26 C27 C31 117.7(3) . . ?
C22 C27 C31 122.3(3) . . ?
C26 C27 K1 66.2(2) . 1_455 ?
C22 C27 K1 90.6(2) . 1_455 ?
C31 C27 K1 112.1(2) . 1_455 ?
C18 C16 C17 109.5(3) . . ?
C18 C16 Si1 116.1(3) . . ?
C17 C16 Si1 114.0(2) . . ?
C18 C16 H16 105.4 . . ?
C17 C16 H16 105.4 . . ?
Si1 C16 H16 105.4 . . ?
C6 C10 C11 111.4(3) . . ?
C6 C10 C12 112.2(3) . . ?
C11 C10 C12 109.5(3) . . ?
C6 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 K1 75.9(2) . . ?
C6 C5 K1 85.4(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
K1 C5 H5 109.4 . . ?
C32 C31 C27 110.7(3) . . ?
C32 C31 C33 110.9(3) . . ?
C27 C31 C33 111.4(3) . . ?
C32 C31 H31 107.9 . . ?
C27 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 C7 117.6(3) . . ?
C1 C2 C7 123.0(3) . . ?
C3 C2 K1 70.1(2) . . ?
C1 C2 K1 82.6(2) . . ?
C7 C2 K1 114.5(2) . . ?
C21 C19 C20 108.8(3) . . ?
C21 C19 Si1 114.9(3) . . ?
C20 C19 Si1 114.6(3) . . ?
C21 C19 H19 105.9 . . ?
C20 C19 H19 105.9 . . ?
Si1 C19 H19 105.9 . . ?
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 . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 C28 118.9(3) . . ?
C22 C23 C28 121.9(3) . . ?
C26 C25 C24 117.3(3) . . ?
C26 C25 K1 77.7(2) . 1_455 ?
C24 C25 K1 86.6(2) . 1_455 ?
C26 C25 H25 121.4 . . ?
C24 C25 H25 121.4 . . ?
K1 C25 H25 105.2 1_455 . ?
C27 C26 C25 122.5(3) . . ?
C27 C26 K1 89.5(2) . 1_455 ?
C25 C26 K1 76.2(2) . 1_455 ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
K1 C26 H26 104.9 1_455 . ?
C14 C13 C15 109.3(3) . . ?
C14 C13 Si1 116.8(3) . . ?
C15 C13 Si1 113.6(3) . . ?
C14 C13 H13 105.4 . . ?
C15 C13 H13 105.4 . . ?
Si1 C13 H13 105.4 . . ?
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 . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 K1 73.8(2) . . ?
C2 C3 K1 85.5(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
K1 C3 H3 111.6 . . ?
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 . . ?
C23 C28 C30 111.7(3) . . ?
C23 C28 C29 112.3(4) . . ?
C30 C28 C29 109.6(3) . . ?
C23 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C29 C28 H28 107.7 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 K1 80.9(2) . . ?
C5 C4 K1 78.4(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
K1 C4 H4 110.8 . . ?
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 123.0(3) . . ?
C23 C24 K1 90.9(2) . 1_455 ?
C25 C24 K1 68.4(2) . 1_455 ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
K1 C24 H24 111.6 1_455 . ?
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 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C34 C36 109.4(4) . . ?
C35 C34 Si2 115.4(3) . . ?
C36 C34 Si2 114.9(3) . . ?
C35 C34 H34 105.3 . . ?
C36 C34 H34 105.3 . . ?
Si2 C34 H34 105.3 . . ?
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 . . ?
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 . . ?
C39 C37 C38 109.7(4) . . ?
C39 C37 Si2 113.6(3) . . ?
C38 C37 Si2 115.7(3) . . ?
C39 C37 H37 105.6 . . ?
C38 C37 H37 105.6 . . ?
Si2 C37 H37 105.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 . . ?
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 . . ?
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 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 . . ?
C42 C40 C41 110.6(4) . . ?
C42 C40 Si2 116.4(3) . . ?
C41 C40 Si2 112.2(3) . . ?
C42 C40 H40 105.6 . . ?
C41 C40 H40 105.6 . . ?
Si2 C40 H40 105.6 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.090



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_5
_database_code_depnum_ccdc_archive 'CCDC 2143460'
loop_
_audit_author_name
_audit_author_address
'Terrance Hadlington'
;TU Munich
Germany
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.245(3)
_cell_length_b                   18.891(4)
_cell_length_c                   22.423(5)
_cell_angle_alpha                94.60(3)
_cell_angle_beta                 103.40(3)
_cell_angle_gamma                91.59(3)
_cell_volume                     5434.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2000
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      32.50

_exptl_crystal_description       rod
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'STOE X-AREA 1.76'

_diffrn_ambient_temperature      150(2)
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            71208
_diffrn_reflns_av_unetI/netI     0.2006
_diffrn_reflns_av_R_equivalents  0.1473
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.436
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             21204
_reflns_number_gt                9427
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'STOE X-AREA 1.76'
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1258P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21204
_refine_ls_number_parameters     1323
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.2219
_refine_ls_R_factor_gt           0.0957
_refine_ls_wR_factor_ref         0.2688
_refine_ls_wR_factor_gt          0.2062
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -1.657
_refine_diff_density_rms         0.121



