# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_JS102
_database_code_depnum_ccdc_archive 'CCDC 2119903'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V86 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C60 H92 B2 Cl2 Li4 O2 Si4'
_chemical_formula_moiety         ?
_chemical_formula_weight         1077.97
_chemical_melting_point          ?
_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                   14.109(2)
_cell_length_b                   14.636(2)
_cell_length_c                   15.670(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.751(3)
_cell_angle_gamma                90
_cell_volume                     3235.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5987
_cell_measurement_theta_min      2.3795
_cell_measurement_theta_max      26.039
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.413
_exptl_crystal_size_min          0.329
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.632831
_exptl_absorpt_correction_T_max  0.745317
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.934
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           0.98
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            6409
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_theta_min         1.904
_diffrn_reflns_theta_max         26.076
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6409
_reflns_number_gt                5227
_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       "'Bruker Apex II'"
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP (L. J. Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+2.5300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6409
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1045
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.00052
_twin_individual_twin_matrix_12  0.89382
_twin_individual_twin_matrix_13  -0.10818
_twin_individual_twin_matrix_21  -1.0
_twin_individual_twin_matrix_22  0.00062
_twin_individual_twin_matrix_23  0.00102
_twin_individual_twin_matrix_31  0.00111
_twin_individual_twin_matrix_32  0.10818
_twin_individual_twin_matrix_33  1.1057

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'
Li Li -0.0003 0.0001 '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'
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'

_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_
_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
Cl1 Cl 0.41294(3) 0.33978(3) 0.51086(3) 0.01943(11) Uani 1 1 d . . . . .
C1 C 0.49353(12) 0.40058(12) 0.34218(11) 0.0162(4) Uani 1 1 d . . . . .
Si1 Si 0.39355(4) 0.37216(4) 0.26795(3) 0.01984(13) Uani 1 1 d . . . . .
Li1 Li 0.5906(2) 0.2814(2) 0.3575(2) 0.0228(7) Uani 1 1 d . . . . .
O1 O 0.56673(10) 0.15374(9) 0.35497(9) 0.0275(3) Uani 1 1 d . . . . .
B1 B 0.50725(14) 0.37725(13) 0.43595(12) 0.0155(4) Uani 1 1 d . . . . .
Li2 Li 0.5533(2) 0.5223(2) 0.4151(2) 0.0218(7) Uani 1 1 d . . . . .
Si2 Si 0.67585(3) 0.34258(3) 0.55578(3) 0.01778(12) Uani 1 1 d . . . . .
C2 C 0.58951(12) 0.42349(12) 0.31324(11) 0.0167(4) Uani 1 1 d . . . . .
C4 C 0.61144(12) 0.38703(12) 0.46000(11) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.65736(12) 0.41532(12) 0.38095(11) 0.0173(4) Uani 1 1 d . . . . .
C8 C 0.59781(15) 0.34100(16) 0.65172(12) 0.0301(5) Uani 1 1 d . . . . .
H8A H 0.575373 0.403052 0.663451 0.045 Uiso 1 1 calc R U . . .
H8B H 0.633900 0.318181 0.701149 0.045 Uiso 1 1 calc R U . . .
H8C H 0.543357 0.300926 0.640704 0.045 Uiso 1 1 calc R U . . .
C7 C 0.44034(14) 0.29306(15) 0.18388(13) 0.0288(5) Uani 1 1 d . . . . .
H7A H 0.388581 0.275316 0.144989 0.043 Uiso 1 1 calc R U . . .
H7B H 0.466968 0.238372 0.211175 0.043 Uiso 1 1 calc R U . . .
H7C H 0.489847 0.324241 0.151668 0.043 Uiso 1 1 calc R U . . .
C6 C 0.29638(14) 0.31039(15) 0.32461(13) 0.0299(5) Uani 1 1 d . . . . .
H6A H 0.246898 0.292760 0.283335 0.045 Uiso 1 1 calc R U . . .
H6B H 0.269206 0.350605 0.367906 0.045 Uiso 1 1 calc R U . . .
H6C H 0.322245 0.255546 0.352198 0.045 Uiso 1 1 calc R U . . .
C5 C 0.33137(14) 0.46844(14) 0.21057(13) 0.0284(4) Uani 1 1 d . . . . .
H5A H 0.376386 0.500073 0.173737 0.043 Uiso 1 1 calc R U . . .
H5B H 0.306175 0.511555 0.252403 0.043 Uiso 1 1 calc R U . . .
H5C H 0.279168 0.443828 0.175682 0.043 Uiso 1 1 calc R U . . .
C9 C 0.71001(17) 0.22056(14) 0.53558(15) 0.0374(6) Uani 1 1 d . . . . .
H9A H 0.653860 0.185881 0.517408 0.056 Uiso 1 1 calc R U . . .
H9B H 0.736332 0.193838 0.588110 0.056 Uiso 1 1 calc R U . . .
H9C H 0.757661 0.218284 0.490688 0.056 Uiso 1 1 calc R U . . .
C10 C 0.78544(13) 0.40633(14) 0.58793(13) 0.0261(4) Uani 1 1 d . . . . .
H10A H 0.833709 0.398582 0.544103 0.039 Uiso 1 1 calc R U . . .
H10B H 0.809546 0.382446 0.642458 0.039 Uiso 1 1 calc R U . . .
H10C H 0.770523 0.471372 0.594070 0.039 Uiso 1 1 calc R U . . .
C11 C 0.61156(12) 0.45261(12) 0.22399(11) 0.0191(4) Uani 1 1 d . . . . .
C12 C 0.56614(13) 0.52794(13) 0.18725(12) 0.0211(4) Uani 1 1 d . . . . .
H12 H 0.523663 0.562766 0.220733 0.025 Uiso 1 1 calc R U . . .
C13 C 0.58133(14) 0.55363(13) 0.10257(12) 0.0245(4) Uani 1 1 d . . . . .
C14 C 0.64441(14) 0.50247(14) 0.05458(12) 0.0272(4) Uani 1 1 d . . . . .
H14 H 0.655703 0.519365 -0.002933 0.033 Uiso 1 1 calc R U . . .
C15 C 0.69129(14) 0.42713(14) 0.08897(12) 0.0264(4) Uani 1 1 d . . . . .
C16 C 0.67439(13) 0.40354(13) 0.17359(12) 0.0222(4) Uani 1 1 d . . . . .
H16 H 0.706647 0.352500 0.197636 0.027 Uiso 1 1 calc R U . . .
C17 C 0.53113(17) 0.63556(15) 0.06494(14) 0.0343(5) Uani 1 1 d . . . . .
H17A H 0.571290 0.689779 0.071726 0.051 Uiso 1 1 calc R U . . .
H17B H 0.471181 0.645214 0.094509 0.051 Uiso 1 1 calc R U . . .
H17C H 0.518318 0.624917 0.004126 0.051 Uiso 1 1 calc R U . . .
C18 C 0.75901(17) 0.37165(17) 0.03619(15) 0.0411(6) Uani 1 1 d . . . . .
H18A H 0.739489 0.374402 -0.024001 0.062 Uiso 1 1 calc R U . . .
H18B H 0.758350 0.307984 0.055553 0.062 Uiso 1 1 calc R U . . .
H18C H 0.823185 0.396523 0.042754 0.062 Uiso 1 1 calc R U . . .
C19 C 0.76017(12) 0.44207(12) 0.37658(11) 0.0184(4) Uani 1 1 d . . . . .
C20 C 0.78986(13) 0.52441(13) 0.41278(12) 0.0216(4) Uani 1 1 d . . . . .
H20 H 0.743910 0.563822 0.436914 0.026 Uiso 1 1 calc R U . . .
C21 C 0.88506(13) 0.55085(13) 0.41470(12) 0.0240(4) Uani 1 1 d . . . . .
C22 C 0.95156(13) 0.49317(14) 0.37853(12) 0.0261(4) Uani 1 1 d . . . . .
H22 H 1.016557 0.510132 0.379596 0.031 Uiso 1 1 calc R U . . .
C23 C 0.92466(14) 0.41089(14) 0.34072(13) 0.0258(4) Uani 1 1 d . . . . .
C24 C 0.82904(13) 0.38626(13) 0.34070(12) 0.0224(4) Uani 1 1 d . . . . .
H24 H 0.810418 0.329895 0.315522 0.027 Uiso 1 1 calc R U . . .
C25 C 0.91340(15) 0.64014(15) 0.45626(14) 0.0323(5) Uani 1 1 d . . . . .
H25A H 0.980894 0.638278 0.471744 0.048 Uiso 1 1 calc R U . . .
H25B H 0.875907 0.649534 0.507729 0.048 Uiso 1 1 calc R U . . .
H25C H 0.901766 0.690487 0.416246 0.048 Uiso 1 1 calc R U . . .
C26 C 0.99729(16) 0.34929(16) 0.29972(16) 0.0391(5) Uani 1 1 d . . . . .
H26A H 0.982906 0.343521 0.238604 0.059 Uiso 0.52(3) 1 calc R U P A 1
H26B H 0.995333 0.288808 0.326463 0.059 Uiso 0.52(3) 1 calc R U P A 1
H26C H 1.060648 0.375688 0.307556 0.059 Uiso 0.52(3) 1 calc R U P A 1
H26D H 1.027913 0.382025 0.252999 0.059 Uiso 0.48(3) 1 calc R U P A 2
H26E H 0.965783 0.294528 0.277214 0.059 Uiso 0.48(3) 1 calc R U P A 2
H26F H 1.045191 0.331463 0.342409 0.059 Uiso 0.48(3) 1 calc R U P A 2
C27 C 0.49327(17) 0.11115(15) 0.40390(15) 0.0382(5) Uani 1 1 d . . . . .
H27A H 0.455652 0.159224 0.432244 0.046 Uiso 1 1 calc R U . . .
H27B H 0.522883 0.072899 0.449017 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4280(2) 0.0528(2) 0.3506(2) 0.0646(9) Uani 1 1 d . . . . .
H28A H 0.399487 0.089851 0.304958 0.097 Uiso 1 1 calc R U . . .
H28B H 0.377857 0.027911 0.386580 0.097 Uiso 1 1 calc R U . . .
H28C H 0.463974 0.002431 0.325526 0.097 Uiso 1 1 calc R U . . .
C29 C 0.63833(15) 0.09133(14) 0.32653(15) 0.0344(5) Uani 1 1 d . . . . .
H29A H 0.610552 0.046469 0.286073 0.041 Uiso 1 1 calc R U . . .
H29B H 0.666014 0.057730 0.375696 0.041 Uiso 1 1 calc R U . . .
C30 C 0.71304(16) 0.14671(16) 0.28354(16) 0.0404(6) Uani 1 1 d . . . . .
H30A H 0.761877 0.105901 0.261195 0.061 Uiso 1 1 calc R U . . .
H30B H 0.741866 0.188997 0.324847 0.061 Uiso 1 1 calc R U . . .
H30C H 0.684307 0.181491 0.236442 0.061 Uiso 1 1 calc R U . . .


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
Cl1 B1 1.868(2) . ?
Cl1 Li2 2.374(3) 3_666 ?
C1 C2 1.472(2) . ?
C1 B1 1.518(3) . ?
C1 Si1 1.8636(18) . ?
C1 Li1 2.229(4) . ?
C1 Li2 2.272(3) . ?
Si1 C6 1.875(2) . ?
Si1 C7 1.880(2) . ?
Si1 C5 1.882(2) . ?
Li1 O1 1.899(3) . ?
Li1 C2 2.192(4) . ?
Li1 C3 2.204(4) . ?
Li1 B1 2.214(4) . ?
Li1 C4 2.246(4) . ?
O1 C29 1.437(2) . ?
O1 C27 1.439(3) . ?
B1 C4 1.520(3) . ?
B1 Li2 2.245(4) . ?
Li2 C3 2.217(4) . ?
Li2 C2 2.218(4) . ?
Li2 C4 2.252(4) . ?
Li2 Li2 3.143(6) 3_666 ?
Si2 C4 1.8616(18) . ?
Si2 C10 1.8694(19) . ?
Si2 C8 1.875(2) . ?
Si2 C9 1.878(2) . ?
C2 C3 1.425(2) . ?
C2 C11 1.499(2) . ?
C4 C3 1.465(2) . ?
C3 C19 1.505(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.394(3) . ?
C11 C12 1.396(3) . ?
C12 C13 1.398(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(3) . ?
C13 C17 1.509(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 C18 1.509(3) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.393(3) . ?
C19 C20 1.394(3) . ?
C20 C21 1.398(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(3) . ?
C21 C25 1.512(3) . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(3) . ?
C23 C26 1.514(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 C28 1.502(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.497(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
B1 Cl1 Li2 85.28(10) . 3_666 ?
C2 C1 B1 104.07(14) . . ?
C2 C1 Si1 123.39(13) . . ?
B1 C1 Si1 129.77(13) . . ?
C2 C1 Li1 69.22(12) . . ?
B1 C1 Li1 69.48(13) . . ?
Si1 C1 Li1 110.57(11) . . ?
C2 C1 Li2 68.87(12) . . ?
B1 C1 Li2 69.40(13) . . ?
Si1 C1 Li2 139.60(12) . . ?
Li1 C1 Li2 109.65(13) . . ?
C1 Si1 C6 111.36(9) . . ?
C1 Si1 C7 107.75(8) . . ?
C6 Si1 C7 107.49(10) . . ?
C1 Si1 C5 118.38(9) . . ?
C6 Si1 C5 104.36(10) . . ?
C7 Si1 C5 106.98(10) . . ?
O1 Li1 C2 157.89(19) . . ?
O1 Li1 C3 162.55(19) . . ?
C2 Li1 C3 37.82(8) . . ?
O1 Li1 B1 122.69(17) . . ?
C2 Li1 B1 64.71(11) . . ?
C3 Li1 B1 64.69(11) . . ?
O1 Li1 C1 131.27(17) . . ?
C2 Li1 C1 38.89(8) . . ?
C3 Li1 C1 65.32(11) . . ?
B1 Li1 C1 39.97(9) . . ?
O1 Li1 C4 135.55(18) . . ?
C2 Li1 C4 64.75(11) . . ?
C3 Li1 C4 38.43(8) . . ?
B1 Li1 C4 39.83(9) . . ?
C1 Li1 C4 67.22(11) . . ?
C29 O1 C27 113.83(16) . . ?
C29 O1 Li1 120.45(16) . . ?
C27 O1 Li1 122.94(16) . . ?
C1 B1 C4 109.23(15) . . ?
C1 B1 Cl1 126.24(14) . . ?
C4 B1 Cl1 124.51(14) . . ?
C1 B1 Li1 70.55(13) . . ?
C4 B1 Li1 71.24(13) . . ?
Cl1 B1 Li1 123.41(13) . . ?
C1 B1 Li2 71.32(13) . . ?
C4 B1 Li2 70.51(13) . . ?
Cl1 B1 Li2 125.38(13) . . ?
Li1 B1 Li2 111.20(14) . . ?
C3 Li2 C2 37.48(8) . . ?
C3 Li2 B1 63.97(11) . . ?
C2 Li2 B1 63.78(11) . . ?
C3 Li2 C4 38.26(8) . . ?
C2 Li2 C4 64.24(11) . . ?
B1 Li2 C4 39.49(8) . . ?
C3 Li2 C1 64.38(10) . . ?
C2 Li2 C1 38.26(8) . . ?
B1 Li2 C1 39.28(8) . . ?
C4 Li2 C1 66.38(10) . . ?
C3 Li2 Cl1 126.10(14) . 3_666 ?
C2 Li2 Cl1 149.27(16) . 3_666 ?
B1 Li2 Cl1 142.12(15) . 3_666 ?
C4 Li2 Cl1 121.64(14) . 3_666 ?
C1 Li2 Cl1 169.49(16) . 3_666 ?
C3 Li2 Li2 112.54(17) . 3_666 ?
C2 Li2 Li2 126.24(18) . 3_666 ?
B1 Li2 Li2 62.46(11) . 3_666 ?
C4 Li2 Li2 74.28(13) . 3_666 ?
C1 Li2 Li2 94.84(15) . 3_666 ?
Cl1 Li2 Li2 81.81(13) 3_666 3_666 ?
C4 Si2 C10 115.86(9) . . ?
C4 Si2 C8 111.41(9) . . ?
C10 Si2 C8 106.40(9) . . ?
C4 Si2 C9 108.67(9) . . ?
C10 Si2 C9 107.87(10) . . ?
C8 Si2 C9 106.14(11) . . ?
C3 C2 C1 111.30(15) . . ?
C3 C2 C11 124.97(15) . . ?
C1 C2 C11 123.73(15) . . ?
C3 C2 Li1 71.53(13) . . ?
C1 C2 Li1 71.88(13) . . ?
C11 C2 Li1 124.36(14) . . ?
C3 C2 Li2 71.21(13) . . ?
C1 C2 Li2 72.87(12) . . ?
C11 C2 Li2 122.58(15) . . ?
Li1 C2 Li2 113.06(14) . . ?
C3 C4 B1 104.71(14) . . ?
C3 C4 Si2 124.32(13) . . ?
B1 C4 Si2 128.86(13) . . ?
C3 C4 Li1 69.22(13) . . ?
B1 C4 Li1 68.93(13) . . ?
Si2 C4 Li1 113.20(12) . . ?
C3 C4 Li2 69.55(12) . . ?
B1 C4 Li2 70.00(13) . . ?
Si2 C4 Li2 136.99(12) . . ?
Li1 C4 Li2 109.73(13) . . ?
C2 C3 C4 110.68(15) . . ?
C2 C3 C19 125.65(16) . . ?
C4 C3 C19 123.31(15) . . ?
C2 C3 Li1 70.66(13) . . ?
C4 C3 Li1 72.35(13) . . ?
C19 C3 Li1 129.36(15) . . ?
C2 C3 Li2 71.31(13) . . ?
C4 C3 Li2 72.19(12) . . ?
C19 C3 Li2 117.98(14) . . ?
Li1 C3 Li2 112.67(14) . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 117.72(17) . . ?
C16 C11 C2 121.56(16) . . ?
C12 C11 C2 120.66(16) . . ?
C11 C12 C13 121.91(18) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 118.38(18) . . ?
C14 C13 C17 121.11(18) . . ?
C12 C13 C17 120.50(18) . . ?
C15 C14 C13 121.44(18) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 118.60(18) . . ?
C14 C15 C18 121.04(19) . . ?
C16 C15 C18 120.36(19) . . ?
C15 C16 C11 121.95(18) . . ?
C15 C16 H16 119.0 . . ?
C11 C16 H16 119.0 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 117.62(17) . . ?
C24 C19 C3 122.92(16) . . ?
C20 C19 C3 119.41(16) . . ?
C19 C20 C21 122.12(18) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 118.50(18) . . ?
C22 C21 C25 121.68(17) . . ?
C20 C21 C25 119.82(18) . . ?
C21 C22 C23 121.17(17) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 118.77(18) . . ?
C22 C23 C26 120.88(18) . . ?
C24 C23 C26 120.35(19) . . ?
C19 C24 C23 121.82(18) . . ?
C19 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C26 H26D 109.5 . . ?
C23 C26 H26E 109.5 . . ?
H26D C26 H26E 109.5 . . ?
C23 C26 H26F 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
O1 C27 C28 113.0(2) . . ?
O1 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
O1 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 C30 107.30(17) . . ?
O1 C29 H29A 110.3 . . ?
C30 C29 H29A 110.3 . . ?
O1 C29 H29B 110.3 . . ?
C30 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_sad_iba2_a
_database_code_depnum_ccdc_archive 'CCDC 2119909'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C73 H104 B2 Cl2 N4 Si4 Sn2'
_chemical_formula_moiety         ?
_chemical_formula_weight         1479.86
_chemical_melting_point          ?
_chemical_absolute_configuration unk
_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'
_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'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'

_cell_length_a                   25.802(3)
_cell_length_b                   25.796(3)
_cell_length_c                   23.532(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15662(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      2.233
_cell_measurement_theta_max      26.5065
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 'from saturated toluene solutions'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             6160
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.959
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           0.98
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            111471
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_theta_min         1.116
_diffrn_reflns_theta_max         26.758
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16679
_reflns_number_gt                16260
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       "'Bruker Apex II'"
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP (L. J. Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0239P)²+2.0473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16679
_refine_ls_number_parameters     818
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0216
_refine_ls_wR_factor_ref         0.0503
_refine_ls_wR_factor_gt          0.0494
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.022(5)
_refine_ls_abs_structure_details 
;
 Flack x determined using 7706 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
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'

_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_
_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 0.50637(2) 0.20051(2) 0.35904(2) 0.01457(13) Uani 1 1 d . . . . .
N1 N 0.49399(17) 0.3173(3) 0.1946(3) 0.0175(12) Uani 1 1 d . . . . .
B1 B 0.4966(2) 0.2719(4) 0.2914(5) 0.0124(19) Uani 1 1 d . . . . .
Si1 Si 0.61383(8) 0.28859(9) 0.30517(9) 0.0167(4) Uani 1 1 d . . . . .
Cl1 Cl 0.57971(5) 0.13759(5) 0.32096(8) 0.0251(4) Uani 1 1 d . . . . .
Sn2 Sn 0.70028(3) 0.49554(3) 0.62481(2) 0.01583(15) Uani 1 1 d . . . . .
N2 N 0.49796(14) 0.2343(3) 0.1864(4) 0.0156(13) Uani 1 1 d . . . . .
C1 C 0.5458(3) 0.2804(3) 0.3286(3) 0.0133(14) Uani 1 1 d . U . . .
C2 C 0.5257(3) 0.2921(3) 0.3854(3) 0.0140(14) Uani 1 1 d . U . . .
C3 C 0.4712(3) 0.2954(3) 0.3855(3) 0.0150(15) Uani 1 1 d . U . . .
C4 C 0.4489(3) 0.2848(3) 0.3307(3) 0.0105(13) Uani 1 1 d . U . . .
B2 B 0.7757(4) 0.4973(2) 0.6909(5) 0.0122(19) Uani 1 1 d . . . . .
Si2 Si 0.37931(8) 0.28994(9) 0.31246(9) 0.0174(4) Uani 1 1 d . . . . .
Cl2 Cl 0.63433(5) 0.42330(5) 0.66047(8) 0.0245(4) Uani 1 1 d . . . . .
Si3 Si 0.78671(8) 0.38134(8) 0.66656(8) 0.0144(4) Uani 1 1 d . . . . .
Si4 Si 0.79244(9) 0.61476(8) 0.68346(9) 0.0191(4) Uani 1 1 d . . . . .
C5 C 0.49546(19) 0.2723(4) 0.2237(4) 0.0156(15) Uani 1 1 d . . . . .
C6 C 0.4953(2) 0.3065(3) 0.1369(3) 0.0198(14) Uani 1 1 d . . . . .
C7 C 0.49766(18) 0.2537(3) 0.1316(4) 0.0205(15) Uani 1 1 d . . . . .
C8 C 0.4910(2) 0.3693(3) 0.2190(4) 0.0221(14) Uani 1 1 d . . . . .
H8A H 0.521727 0.389214 0.207931 0.033 Uiso 1 1 calc R U . . .
H8B H 0.489333 0.366844 0.260487 0.033 Uiso 1 1 calc R U . . .
H8C H 0.459814 0.386827 0.204831 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4941(2) 0.3501(3) 0.0932(3) 0.0333(19) Uani 1 1 d . . . . .
H9A H 0.493582 0.335224 0.054899 0.050 Uiso 1 1 calc R U . . .
H9B H 0.524906 0.371844 0.097724 0.050 Uiso 1 1 calc R U . . .
H9C H 0.462898 0.371130 0.098987 0.050 Uiso 1 1 calc R U . . .
C10 C 0.4998(2) 0.2178(4) 0.0799(4) 0.034(2) Uani 1 1 d . . . . .
H10A H 0.501053 0.238687 0.045149 0.052 Uiso 1 1 calc R U . . .
H10B H 0.468876 0.195793 0.079342 0.052 Uiso 1 1 calc R U . . .
H10C H 0.530843 0.196049 0.082209 0.052 Uiso 1 1 calc R U . . .
C11 C 0.50002(18) 0.1792(4) 0.1996(5) 0.022(2) Uani 1 1 d . . . . .
H11A H 0.470613 0.161597 0.181721 0.033 Uiso 1 1 calc R U . . .
H11B H 0.498361 0.174417 0.240897 0.033 Uiso 1 1 calc R U . . .
H11C H 0.532485 0.164592 0.185138 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3563(2) 0.3570(3) 0.3324(3) 0.0283(14) Uani 1 1 d . . . . .
H12A H 0.319932 0.361072 0.321205 0.042 Uiso 1 1 calc R U . . .
H12B H 0.377477 0.382935 0.312877 0.042 Uiso 1 1 calc R U . . .
H12C H 0.359444 0.361656 0.373622 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3364(3) 0.2402(3) 0.3485(3) 0.0380(19) Uani 1 1 d . . . . .
H13A H 0.300290 0.245617 0.336852 0.057 Uiso 1 1 calc R U . . .
H13B H 0.339168 0.243935 0.389808 0.057 Uiso 1 1 calc R U . . .
H13C H 0.347393 0.205260 0.337403 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3701(2) 0.2828(2) 0.2341(3) 0.0213(14) Uani 1 1 d . . . . .
H14A H 0.333014 0.280171 0.225567 0.032 Uiso 1 1 calc R U . . .
H14B H 0.387845 0.251484 0.220929 0.032 Uiso 1 1 calc R U . . .
H14C H 0.384586 0.313175 0.214683 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6647(3) 0.2557(3) 0.3501(3) 0.0310(16) Uani 1 1 d . . . . .
H15A H 0.699228 0.264424 0.335531 0.046 Uiso 1 1 calc R U . . .
H15B H 0.659753 0.218066 0.348531 0.046 Uiso 1 1 calc R U . . .
H15C H 0.661628 0.267543 0.389508 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6276(3) 0.3604(2) 0.3044(3) 0.0314(15) Uani 1 1 d . . . . .
H16A H 0.662308 0.366506 0.288826 0.047 Uiso 1 1 calc R U . . .
H16B H 0.625889 0.373983 0.343261 0.047 Uiso 1 1 calc R U . . .
H16C H 0.601817 0.378054 0.280744 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6215(3) 0.2642(3) 0.2312(3) 0.0295(15) Uani 1 1 d . . . . .
H17A H 0.657436 0.269127 0.218863 0.044 Uiso 1 1 calc R U . . .
H17B H 0.598276 0.283472 0.205833 0.044 Uiso 1 1 calc R U . . .
H17C H 0.612765 0.227274 0.229861 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5606(3) 0.3081(3) 0.4355(3) 0.0133(12) Uani 1 1 d . U . . .
C19 C 0.5669(3) 0.3609(3) 0.4432(3) 0.0168(12) Uani 1 1 d . U . . .
H19 H 0.550207 0.384631 0.418350 0.020 Uiso 1 1 calc R U . . .
C20 C 0.5979(3) 0.3791(3) 0.4878(3) 0.0190(13) Uani 1 1 d . U . . .
C21 C 0.6224(2) 0.3432(3) 0.5226(3) 0.0198(13) Uani 1 1 d . U . . .
H21 H 0.643763 0.355241 0.552703 0.024 Uiso 1 1 calc R U . . .
C22 C 0.6164(3) 0.2897(3) 0.5147(3) 0.0199(13) Uani 1 1 d . U . . .
C23 C 0.5842(3) 0.2740(3) 0.4705(3) 0.0167(13) Uani 1 1 d . U . . .
H23 H 0.578636 0.237977 0.464642 0.020 Uiso 1 1 calc R U . . .
C25 C 0.6426(3) 0.2516(3) 0.5540(3) 0.0342(17) Uani 1 1 d . . . . .
H25A H 0.629263 0.216652 0.546576 0.051 Uiso 1 1 calc R U . . .
H25B H 0.635387 0.261141 0.593496 0.051 Uiso 1 1 calc R U . . .
H25C H 0.680055 0.252250 0.547333 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6049(3) 0.4371(2) 0.4976(3) 0.0251(14) Uani 1 1 d . . . . .
H24A H 0.596945 0.445430 0.537298 0.038 Uiso 1 1 calc R U . . .
H24B H 0.581527 0.456410 0.472534 0.038 Uiso 1 1 calc R U . . .
H24C H 0.640871 0.446867 0.489311 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4383(3) 0.3083(3) 0.4384(3) 0.0146(13) Uani 1 1 d . . . . .
C29 C 0.3774(3) 0.3357(3) 0.5295(3) 0.0272(16) Uani 1 1 d . . . . .
H29 H 0.356112 0.345179 0.560771 0.033 Uiso 1 1 calc R U . . .
C28 C 0.3806(3) 0.2839(3) 0.5143(3) 0.0257(16) Uani 1 1 d . . . . .
C27 C 0.4128(3) 0.2716(3) 0.4680(3) 0.0212(15) Uani 1 1 d . . . . .
H27 H 0.416675 0.236352 0.457235 0.025 Uiso 1 1 calc R U . . .
C30 C 0.4042(3) 0.3740(3) 0.5008(3) 0.0217(14) Uani 1 1 d . . . . .
C31 C 0.4350(3) 0.3599(3) 0.4543(3) 0.0174(14) Uani 1 1 d . . . . .
H31 H 0.453614 0.385563 0.433829 0.021 Uiso 1 1 calc R U . . .
C32 C 0.3510(4) 0.2426(3) 0.5463(3) 0.047(2) Uani 1 1 d . . . . .
H32A H 0.367054 0.208735 0.539493 0.071 Uiso 1 1 calc R U . . .
H32B H 0.314986 0.241942 0.533137 0.071 Uiso 1 1 calc R U . . .
H32C H 0.351823 0.250370 0.587065 0.071 Uiso 1 1 calc R U . . .
C33 C 0.3987(3) 0.4313(3) 0.5176(3) 0.0352(18) Uani 1 1 d . . . . .
H33A H 0.424291 0.452005 0.496764 0.053 Uiso 1 1 calc R U . . .
H33B H 0.404560 0.435081 0.558512 0.053 Uiso 1 1 calc R U . . .
H33C H 0.363746 0.443413 0.508124 0.053 Uiso 1 1 calc R U . . .
C34 C 0.7851(3) 0.5462(3) 0.6571(3) 0.0162(15) Uani 1 1 d . . . . .
C35 C 0.7960(3) 0.5307(3) 0.6007(3) 0.0116(15) Uani 1 1 d . . . . .
C36 C 0.7912(3) 0.4746(3) 0.5951(3) 0.0134(14) Uani 1 1 d . . . . .
C37 C 0.7776(3) 0.4522(3) 0.6500(3) 0.0126(13) Uani 1 1 d . . . . .
N3 N 0.7342(3) 0.4921(2) 0.7969(3) 0.0175(12) Uani 1 1 d . U . . .
N4 N 0.8166(3) 0.49004(18) 0.7893(3) 0.0154(10) Uani 1 1 d . U . . .
C38 C 0.7735(3) 0.49331(19) 0.7574(4) 0.0119(12) Uani 1 1 d . U . . .
C39 C 0.8061(3) 0.4871(2) 0.8474(3) 0.0181(10) Uani 1 1 d . U . . .
C40 C 0.7546(3) 0.4887(2) 0.8522(4) 0.0175(10) Uani 1 1 d . U . . .
C41 C 0.8685(3) 0.4892(2) 0.7654(4) 0.0192(14) Uani 1 1 d . . . . .
H41A H 0.887670 0.519842 0.778292 0.029 Uiso 1 1 calc R U . . .
H41B H 0.866309 0.489498 0.723794 0.029 Uiso 1 1 calc R U . . .
H41C H 0.886548 0.457815 0.777889 0.029 Uiso 1 1 calc R U . . .
C42 C 0.8480(2) 0.4832(3) 0.8899(3) 0.0254(13) Uani 1 1 d . . . . .
H42A H 0.833185 0.484884 0.928211 0.038 Uiso 1 1 calc R U . . .
H42B H 0.872435 0.511922 0.884687 0.038 Uiso 1 1 calc R U . . .
H42C H 0.866309 0.450188 0.885091 0.038 Uiso 1 1 calc R U . . .
C43 C 0.7216(4) 0.4865(3) 0.9028(3) 0.0283(15) Uani 1 1 d . . . . .
H43A H 0.743366 0.485685 0.936870 0.042 Uiso 1 1 calc R U . . .
H43B H 0.700174 0.455145 0.901355 0.042 Uiso 1 1 calc R U . . .
H43C H 0.699168 0.517133 0.903886 0.042 Uiso 1 1 calc R U . . .
C44 C 0.6789(4) 0.4964(2) 0.7835(4) 0.020(2) Uani 1 1 d . . . . .
H44A H 0.658923 0.497894 0.818903 0.031 Uiso 1 1 calc R U . . .
H44B H 0.668047 0.466201 0.761302 0.031 Uiso 1 1 calc R U . . .
H44C H 0.672848 0.528054 0.761468 0.031 Uiso 1 1 calc R U . . .
C45 C 0.8570(2) 0.3673(2) 0.6575(3) 0.0213(13) Uani 1 1 d . . . . .
H45A H 0.862949 0.329948 0.661777 0.032 Uiso 1 1 calc R U . . .
H45B H 0.876821 0.386077 0.686431 0.032 Uiso 1 1 calc R U . . .
H45C H 0.868134 0.378357 0.619628 0.032 Uiso 1 1 calc R U . . .
C46 C 0.7682(3) 0.3687(2) 0.7421(3) 0.0265(14) Uani 1 1 d . . . . .
H46A H 0.768990 0.331268 0.749439 0.040 Uiso 1 1 calc R U . . .
H46B H 0.733126 0.381883 0.749064 0.040 Uiso 1 1 calc R U . . .
H46C H 0.792673 0.386190 0.767495 0.040 Uiso 1 1 calc R U . . .
C47 C 0.7486(3) 0.3364(2) 0.6224(3) 0.0231(13) Uani 1 1 d . . . . .
H47A H 0.754478 0.300775 0.635342 0.035 Uiso 1 1 calc R U . . .
H47B H 0.759448 0.339668 0.582639 0.035 Uiso 1 1 calc R U . . .
H47C H 0.711741 0.344870 0.625721 0.035 Uiso 1 1 calc R U . . .
C48 C 0.7786(3) 0.6170(2) 0.7616(2) 0.0259(15) Uani 1 1 d . . . . .
H48A H 0.782166 0.652709 0.775225 0.039 Uiso 1 1 calc R U . . .
H48B H 0.803206 0.594649 0.781710 0.039 Uiso 1 1 calc R U . . .
H48C H 0.743206 0.604820 0.768579 0.039 Uiso 1 1 calc R U . . .
C49 C 0.8607(3) 0.6349(3) 0.6734(3) 0.042(2) Uani 1 1 d . . . . .
H49A H 0.866401 0.668400 0.692147 0.062 Uiso 1 1 calc R U . . .
H49B H 0.868053 0.638251 0.632738 0.062 Uiso 1 1 calc R U . . .
H49C H 0.883749 0.608867 0.690108 0.062 Uiso 1 1 calc R U . . .
C50 C 0.7481(3) 0.6620(3) 0.6480(3) 0.0391(19) Uani 1 1 d . . . . .
H50A H 0.754734 0.696875 0.662827 0.059 Uiso 1 1 calc R U . . .
H50B H 0.712038 0.652342 0.655741 0.059 Uiso 1 1 calc R U . . .
H50C H 0.754248 0.661529 0.606939 0.059 Uiso 1 1 calc R U . . .
C51 C 0.8116(3) 0.5639(3) 0.5544(3) 0.0160(14) Uani 1 1 d . . . . .
C52 C 0.8641(3) 0.5708(3) 0.5407(3) 0.0165(13) Uani 1 1 d . . . . .
H52 H 0.889277 0.552197 0.561856 0.020 Uiso 1 1 calc R U . . .
C53 C 0.8809(2) 0.6035(2) 0.4978(2) 0.0173(13) Uani 1 1 d . . . . .
C54 C 0.8440(2) 0.6310(2) 0.4667(3) 0.0200(13) Uani 1 1 d . . . . .
H54 H 0.854993 0.653585 0.437203 0.024 Uiso 1 1 calc R U . . .
C55 C 0.7923(3) 0.6260(3) 0.4779(3) 0.0224(14) Uani 1 1 d . . . . .
C56 C 0.7749(3) 0.5931(3) 0.5211(3) 0.0177(14) Uani 1 1 d . . . . .
H56 H 0.738812 0.589999 0.528583 0.021 Uiso 1 1 calc R U . . .
C57 C 0.9370(3) 0.6074(3) 0.4850(3) 0.0299(16) Uani 1 1 d . . . . .
H57A H 0.946429 0.643843 0.479417 0.045 Uiso 1 1 calc R U . . .
H57B H 0.944795 0.587776 0.450361 0.045 Uiso 1 1 calc R U . . .
H57C H 0.957002 0.593097 0.516783 0.045 Uiso 1 1 calc R U . . .
C58 C 0.7529(3) 0.6559(3) 0.4434(3) 0.0375(18) Uani 1 1 d . . . . .
H58A H 0.718420 0.651252 0.460055 0.056 Uiso 1 1 calc R U . . .
H58B H 0.752893 0.643151 0.404222 0.056 Uiso 1 1 calc R U . . .
H58C H 0.761960 0.692842 0.443707 0.056 Uiso 1 1 calc R U . . .
C59 C 0.8042(3) 0.4469(3) 0.5442(3) 0.0140(14) Uani 1 1 d . . . . .
C60 C 0.8565(3) 0.4403(2) 0.5280(3) 0.0169(14) Uani 1 1 d . . . . .
H60 H 0.882618 0.456530 0.550136 0.020 Uiso 1 1 calc R U . . .
C61 C 0.8715(3) 0.4111(3) 0.4812(3) 0.0232(14) Uani 1 1 d . . . . .
C62 C 0.8332(2) 0.3870(2) 0.4487(3) 0.0224(14) Uani 1 1 d . . . . .
H62 H 0.842998 0.366658 0.416868 0.027 Uiso 1 1 calc R U . . .
C63 C 0.7814(3) 0.3923(3) 0.4620(3) 0.0224(14) Uani 1 1 d . . . . .
C64 C 0.7667(3) 0.4212(3) 0.5093(3) 0.0179(14) Uani 1 1 d . . . . .
H64 H 0.730969 0.423913 0.518683 0.021 Uiso 1 1 calc R U . . .
C65 C 0.9269(3) 0.4058(3) 0.4670(3) 0.0351(17) Uani 1 1 d . . . . .
H65A H 0.930542 0.387570 0.430691 0.053 Uiso 1 1 calc R U . . .
H65B H 0.944471 0.386055 0.496940 0.053 Uiso 1 1 calc R U . . .
H65C H 0.942621 0.440295 0.463993 0.053 Uiso 1 1 calc R U . . .
C66 C 0.7415(3) 0.3656(3) 0.4257(3) 0.0358(17) Uani 1 1 d . . . . .
H66A H 0.710301 0.359021 0.448250 0.054 Uiso 1 1 calc R U . . .
H66B H 0.755571 0.332641 0.411852 0.054 Uiso 1 1 calc R U . . .
H66C H 0.732758 0.387779 0.393251 0.054 Uiso 1 1 calc R U . . .
C67 C 0.500000 0.500000 0.1770(9) 0.036(4) Uani 1 2 d S T P . .
H67A H 0.532004 0.516066 0.163088 0.054 Uiso 0.5 1 calc R U P . .
H67B H 0.470087 0.519691 0.163088 0.054 Uiso 0.5 1 calc R U P . .
H67C H 0.497908 0.464243 0.163088 0.054 Uiso 0.5 1 calc R U P . .
C68 C 0.500000 0.500000 0.2432(9) 0.028(4) Uani 1 2 d S T P . .
C69 C 0.4571(2) 0.4829(3) 0.2753(3) 0.0329(14) Uani 1 1 d . . . . .
H69 H 0.427164 0.470942 0.255813 0.039 Uiso 1 1 calc R U . . .
C70 C 0.4570(3) 0.4830(3) 0.3343(4) 0.0426(18) Uani 1 1 d . . . . .
H70 H 0.427016 0.471203 0.353977 0.051 Uiso 1 1 calc R U . . .
C71 C 0.500000 0.500000 0.3657(10) 0.033(4) Uani 1 2 d S T P . .
H71 H 0.500001 0.499999 0.406045 0.040 Uiso 1 2 calc R U P . .
C72 C 1.000000 0.500000 0.8008(9) 0.041(5) Uani 1 2 d S T P . .
H72A H 1.031686 0.516687 0.814688 0.062 Uiso 0.5 1 calc R U P . .
H72B H 0.998604 0.464209 0.814688 0.062 Uiso 0.5 1 calc R U P . .
H72C H 0.969710 0.519104 0.814688 0.062 Uiso 0.5 1 calc R U P . .
C73 C 1.000000 0.500000 0.7392(9) 0.026(4) Uani 1 2 d S T P . .
C74 C 0.9844(3) 0.4565(2) 0.7104(3) 0.0333(15) Uani 1 1 d . . . . .
H74 H 0.973970 0.426327 0.730556 0.040 Uiso 1 1 calc R U . . .
C75 C 0.9842(3) 0.4569(2) 0.6513(3) 0.0367(16) Uani 1 1 d . . . . .
H75 H 0.972961 0.427206 0.630807 0.044 Uiso 1 1 calc R U . . .
C76 C 1.000000 0.500000 0.6229(10) 0.037(4) Uani 1 2 d S T P . .
H76 H 0.999999 0.500001 0.582484 0.045 Uiso 1 2 calc R U P . .


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 C1 2.407(7) . ?
Sn1 B1 2.446(11) . ?
Sn1 C2 2.493(7) . ?
Sn1 Cl1 2.6493(15) . ?
N1 C5 1.348(12) . ?
N1 C6 1.386(10) . ?
N1 C8 1.463(11) . ?
B1 C1 1.558(11) . ?
B1 C4 1.576(11) . ?
B1 C5 1.594(14) . ?
Si1 C1 1.852(8) . ?
Si1 C17 1.862(7) . ?
Si1 C16 1.887(7) . ?
Si1 C15 1.887(7) . ?
Sn2 C37 2.363(7) . ?
Sn2 B2 2.492(11) . ?
Sn2 C36 2.507(8) . ?
Sn2 Cl2 2.6593(15) . ?
Sn2 C34 2.660(8) . ?
N2 C5 1.315(13) . ?
N2 C7 1.384(12) . ?
N2 C11 1.456(12) . ?
C1 C2 1.465(10) . ?
C2 C3 1.407(14) . ?
C2 C18 1.541(10) . ?
C3 C4 1.439(10) . ?
C3 C26 1.542(10) . ?
C4 Si2 1.850(8) . ?
B2 C37 1.512(11) . ?
B2 C34 1.512(11) . ?
B2 C38 1.568(14) . ?
Si2 C14 1.868(6) . ?
Si2 C12 1.888(7) . ?
Si2 C13 1.896(7) . ?
Si3 C47 1.840(7) . ?
Si3 C45 1.861(6) . ?
Si3 C46 1.870(6) . ?
Si3 C37 1.883(8) . ?
Si4 C49 1.852(8) . ?
Si4 C50 1.868(7) . ?
Si4 C48 1.873(6) . ?
Si4 C34 1.884(8) . ?
C6 C7 1.369(12) . ?
C6 C9 1.522(11) . ?
C7 C10 1.529(13) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.348(10) . ?
C18 C19 1.383(10) . ?
C19 C20 1.402(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(10) . ?
C20 C24 1.525(9) . ?
C21 C22 1.402(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(10) . ?
C22 C25 1.508(10) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.348(11) . ?
C26 C31 1.384(10) . ?
C29 C30 1.383(10) . ?
C29 C28 1.386(11) . ?
C29 H29 0.9500 . ?
C28 C27 1.407(11) . ?
C28 C32 1.511(11) . ?
C27 H27 0.9500 . ?
C30 C31 1.401(10) . ?
C30 C33 1.536(9) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.413(11) . ?
C35 C51 1.444(10) . ?
C35 C36 1.458(12) . ?
C36 C59 1.434(10) . ?
C36 C37 1.458(10) . ?
N3 C38 1.376(12) . ?
N3 C40 1.406(11) . ?
N3 C44 1.465(13) . ?
N4 C38 1.345(11) . ?
N4 C39 1.395(9) . ?
N4 C41 1.454(10) . ?
C39 C40 1.334(10) . ?
C39 C42 1.479(9) . ?
C40 C43 1.464(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.404(10) . ?
C51 C56 1.441(9) . ?
C52 C53 1.385(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(9) . ?
C53 C57 1.483(9) . ?
C54 C55 1.366(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.400(10) . ?
C55 C58 1.511(9) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.413(10) . ?
C59 C64 1.431(10) . ?
C60 C61 1.389(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.393(9) . ?
C61 C65 1.476(9) . ?
C62 C63 1.380(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.393(10) . ?
C63 C66 1.504(9) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.56(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 H67A 0.9800 2_665 ?
C67 H67B 0.9801 2_665 ?
C67 H67C 0.9801 2_665 ?
C68 C69 1.411(13) 2_665 ?
C68 C69 1.411(13) . ?
C69 C70 1.389(11) . ?
C69 H69 0.9500 . ?
C70 C71 1.403(14) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C73 1.45(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 H72A 0.9800 2_765 ?
C72 H72B 0.9800(13) 2_765 ?
C72 H72C 0.9800 2_765 ?
C73 C74 1.372(12) 2_765 ?
C73 C74 1.372(12) . ?
C74 C75 1.391(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.360(13) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?

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
C1 Sn1 B1 37.4(3) . . ?
C1 Sn1 C2 34.7(2) . . ?
B1 Sn1 C2 57.9(3) . . ?
C1 Sn1 Cl1 97.01(18) . . ?
B1 Sn1 Cl1 108.3(2) . . ?
C2 Sn1 Cl1 121.48(18) . . ?
C5 N1 C6 109.0(7) . . ?
C5 N1 C8 126.3(8) . . ?
C6 N1 C8 124.7(7) . . ?
C1 B1 C4 106.1(8) . . ?
C1 B1 C5 125.2(6) . . ?
C4 B1 C5 124.8(6) . . ?
C1 B1 Sn1 69.9(5) . . ?
C4 B1 Sn1 81.8(5) . . ?
C5 B1 Sn1 131.1(7) . . ?
C1 Si1 C17 109.9(3) . . ?
C1 Si1 C16 107.1(3) . . ?
C17 Si1 C16 107.6(3) . . ?
C1 Si1 C15 116.2(3) . . ?
C17 Si1 C15 107.4(3) . . ?
C16 Si1 C15 108.4(3) . . ?
C37 Sn2 B2 36.2(2) . . ?
C37 Sn2 C36 34.7(2) . . ?
B2 Sn2 C36 56.4(3) . . ?
C37 Sn2 Cl2 97.43(18) . . ?
B2 Sn2 Cl2 108.4(2) . . ?
C36 Sn2 Cl2 122.39(17) . . ?
C37 Sn2 C34 57.8(3) . . ?
B2 Sn2 C34 33.9(2) . . ?
C36 Sn2 C34 54.2(2) . . ?
Cl2 Sn2 C34 141.33(18) . . ?
C5 N2 C7 110.6(8) . . ?
C5 N2 C11 125.9(9) . . ?
C7 N2 C11 123.5(8) . . ?
C2 C1 B1 104.6(6) . . ?
C2 C1 Si1 125.8(6) . . ?
B1 C1 Si1 128.4(6) . . ?
C2 C1 Sn1 75.8(4) . . ?
B1 C1 Sn1 72.6(5) . . ?
Si1 C1 Sn1 125.9(4) . . ?
C3 C2 C1 111.6(5) . . ?
C3 C2 C18 124.5(5) . . ?
C1 C2 C18 123.1(7) . . ?
C3 C2 Sn1 81.8(3) . . ?
C1 C2 Sn1 69.4(4) . . ?
C18 C2 Sn1 124.1(5) . . ?
C2 C3 C4 112.8(5) . . ?
C2 C3 C26 124.3(5) . . ?
C4 C3 C26 122.9(7) . . ?
C3 C4 B1 104.7(6) . . ?
C3 C4 Si2 125.7(6) . . ?
B1 C4 Si2 129.6(6) . . ?
C37 B2 C34 107.6(8) . . ?
C37 B2 C38 125.9(6) . . ?
C34 B2 C38 125.8(6) . . ?
C37 B2 Sn2 67.2(5) . . ?
C34 B2 Sn2 79.1(5) . . ?
C38 B2 Sn2 126.3(7) . . ?
C4 Si2 C14 110.2(3) . . ?
C4 Si2 C12 108.2(3) . . ?
C14 Si2 C12 107.2(3) . . ?
C4 Si2 C13 114.5(4) . . ?
C14 Si2 C13 107.5(3) . . ?
C12 Si2 C13 108.9(3) . . ?
C47 Si3 C45 109.4(3) . . ?
C47 Si3 C46 106.9(3) . . ?
C45 Si3 C46 108.9(3) . . ?
C47 Si3 C37 115.3(3) . . ?
C45 Si3 C37 106.7(3) . . ?
C46 Si3 C37 109.6(3) . . ?
C49 Si4 C50 110.0(4) . . ?
C49 Si4 C48 107.3(3) . . ?
C50 Si4 C48 107.5(3) . . ?
C49 Si4 C34 108.5(3) . . ?
C50 Si4 C34 113.8(4) . . ?
C48 Si4 C34 109.5(3) . . ?
N2 C5 N1 107.7(8) . . ?
N2 C5 B1 131.3(9) . . ?
N1 C5 B1 121.0(9) . . ?
C7 C6 N1 106.8(7) . . ?
C7 C6 C9 132.4(8) . . ?
N1 C6 C9 120.9(7) . . ?
C6 C7 N2 106.0(8) . . ?
C6 C7 C10 132.5(9) . . ?
N2 C7 C10 121.5(8) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.7(7) . . ?
C23 C18 C2 123.8(7) . . ?
C19 C18 C2 115.5(7) . . ?
C18 C19 C20 119.7(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 118.5(6) . . ?
C21 C20 C24 120.8(6) . . ?
C19 C20 C24 120.7(6) . . ?
C20 C21 C22 121.9(6) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C23 C22 C21 116.8(6) . . ?
C23 C22 C25 122.5(7) . . ?
C21 C22 C25 120.7(6) . . ?
C18 C23 C22 122.4(7) . . ?
C18 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C26 C31 120.2(7) . . ?
C27 C26 C3 122.3(7) . . ?
C31 C26 C3 117.4(6) . . ?
C30 C29 C28 122.3(7) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C28 C27 116.8(7) . . ?
C29 C28 C32 121.4(7) . . ?
C27 C28 C32 121.8(7) . . ?
C26 C27 C28 122.2(7) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C30 C31 118.6(7) . . ?
C29 C30 C33 121.1(6) . . ?
C31 C30 C33 120.3(6) . . ?
C26 C31 C30 119.9(7) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 B2 106.8(7) . . ?
C35 C34 Si4 123.7(6) . . ?
B2 C34 Si4 128.8(6) . . ?
C35 C34 Sn2 75.9(4) . . ?
B2 C34 Sn2 66.9(5) . . ?
Si4 C34 Sn2 129.7(4) . . ?
C34 C35 C51 126.6(7) . . ?
C34 C35 C36 110.5(5) . . ?
C51 C35 C36 122.9(5) . . ?
C59 C36 C37 126.8(7) . . ?
C59 C36 C35 123.4(5) . . ?
C37 C36 C35 109.5(5) . . ?
C59 C36 Sn2 123.9(5) . . ?
C37 C36 Sn2 67.2(4) . . ?
C35 C36 Sn2 80.8(3) . . ?
C36 C37 B2 105.5(6) . . ?
C36 C37 Si3 122.6(6) . . ?
B2 C37 Si3 128.2(6) . . ?
C36 C37 Sn2 78.1(4) . . ?
B2 C37 Sn2 76.6(5) . . ?
Si3 C37 Sn2 128.1(4) . . ?
C38 N3 C40 110.6(8) . . ?
C38 N3 C44 124.7(8) . . ?
C40 N3 C44 124.6(8) . . ?
C38 N4 C39 113.0(7) . . ?
C38 N4 C41 123.1(7) . . ?
C39 N4 C41 123.9(6) . . ?
N4 C38 N3 103.3(8) . . ?
N4 C38 B2 122.0(8) . . ?
N3 C38 B2 134.7(8) . . ?
C40 C39 N4 106.0(7) . . ?
C40 C39 C42 132.3(7) . . ?
N4 C39 C42 121.7(6) . . ?
C39 C40 N3 107.2(7) . . ?
C39 C40 C43 130.3(8) . . ?
N3 C40 C43 122.5(7) . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si4 C48 H48A 109.5 . . ?
Si4 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si4 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si4 C49 H49A 109.5 . . ?
Si4 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si4 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si4 C50 H50A 109.5 . . ?
Si4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 116.3(6) . . ?
C52 C51 C35 121.1(6) . . ?
C56 C51 C35 122.5(7) . . ?
C53 C52 C51 123.2(7) . . ?
C53 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
C52 C53 C54 118.5(6) . . ?
C52 C53 C57 119.7(6) . . ?
C54 C53 C57 121.8(6) . . ?
C55 C54 C53 121.2(6) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C56 120.7(6) . . ?
C54 C55 C58 120.3(6) . . ?
C56 C55 C58 119.0(6) . . ?
C55 C56 C51 120.1(6) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C53 C57 H57A 109.5 . . ?
C53 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C53 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C64 115.7(7) . . ?
C60 C59 C36 120.5(7) . . ?
C64 C59 C36 123.6(7) . . ?
C61 C60 C59 123.1(7) . . ?
C61 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
C60 C61 C62 118.6(6) . . ?
C60 C61 C65 119.9(6) . . ?
C62 C61 C65 121.5(6) . . ?
C63 C62 C61 121.3(6) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C64 119.8(6) . . ?
C62 C63 C66 119.3(6) . . ?
C64 C63 C66 120.9(6) . . ?
C63 C64 C59 121.5(7) . . ?
C63 C64 H64 119.2 . . ?
C59 C64 H64 119.2 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 C67 H67A 109.473(4) . 2_665 ?
H67A C67 H67A 141.1 . 2_665 ?
H67B C67 H67A 56.2 . 2_665 ?
H67C C67 H67A 56.3 . 2_665 ?
C68 C67 H67B 109.472(15) . 2_665 ?
H67A C67 H67B 56.3 . 2_665 ?
H67B C67 H67B 141.1 . 2_665 ?
H67C C67 H67B 56.3 . 2_665 ?
H67A C67 H67B 109.5 2_665 2_665 ?
C68 C67 H67C 109.47(2) . 2_665 ?
H67A C67 H67C 56.3 . 2_665 ?
H67B C67 H67C 56.2 . 2_665 ?
H67C C67 H67C 141.1 . 2_665 ?
H67A C67 H67C 109.5 2_665 2_665 ?
H67B C67 H67C 109.5 2_665 2_665 ?
C69 C68 C69 115.2(16) 2_665 . ?
C69 C68 C67 122.4(8) 2_665 . ?
C69 C68 C67 122.4(8) . . ?
C70 C69 C68 122.5(9) . . ?
C70 C69 H69 118.7 . . ?
C68 C69 H69 118.7 . . ?
C69 C70 C71 121.6(10) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 H70 119.2 . . ?
C70 C71 C70 116.6(17) . 2_665 ?
C70 C71 H71 121.7 . . ?
C70 C71 H71 121.7 2_665 . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.474(14) . 2_765 ?
H72A C72 H72A 141.1 . 2_765 ?
H72B C72 H72A 56.3 . 2_765 ?
H72C C72 H72A 56.2 . 2_765 ?
C73 C72 H72B 109.47(5) . 2_765 ?
H72A C72 H72B 56.2 . 2_765 ?
H72B C72 H72B 141.1 . 2_765 ?
H72C C72 H72B 56.3 . 2_765 ?
H72A C72 H72B 109.5 2_765 2_765 ?
C73 C72 H72C 109.474(19) . 2_765 ?
H72A C72 H72C 56.3 . 2_765 ?
H72B C72 H72C 56.2 . 2_765 ?
H72C C72 H72C 141.1 . 2_765 ?
H72A C72 H72C 109.5 2_765 2_765 ?
H72B C72 H72C 109.5 2_765 2_765 ?
C74 C73 C74 120.7(16) 2_765 . ?
C74 C73 C72 119.6(8) 2_765 . ?
C74 C73 C72 119.6(8) . . ?
C73 C74 C75 119.3(9) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C76 C75 C74 119.8(10) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C75 121.1(18) 2_765 . ?
C75 C76 H76 119.4 2_765 . ?
C75 C76 H76 119.4 . . ?

####################################################################### 
# 
# 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_JS106
_database_code_depnum_ccdc_archive 'CCDC 2119906'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V86 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C52 H72 B2 Cl2 Ge2 Si4'
_chemical_formula_moiety         ?
_chemical_formula_weight         1047.15
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.048(2)
_cell_length_b                   11.2539(12)
_cell_length_c                   25.727(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5514.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9176
_cell_measurement_theta_min      2.632
_cell_measurement_theta_max      29.6635
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.185
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.794
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           0.98
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            119874
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_theta_min         1.583
_diffrn_reflns_theta_max         30.179
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8142
_reflns_number_gt                6961
_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       "'Bruker Apex II'"
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP (L. J. Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          
;
Some residual electron density was observed on the side of the borole opposit to
the Ge atom. This electron density was modelled as a minor disorder (ca. 2-3%) of the Ge
vertex positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+2.2825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8142
_refine_ls_number_parameters     300
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.54692(2) 0.70101(2) 0.69395(2) 0.01429(5) Uani 0.9725(8) 1 d D . P A 1
Ge1B Ge 0.4514(3) 0.5096(4) 0.5999(2) 0.039(2) Uani 0.0275(8) 1 d D . P A 2
Cl1 Cl 0.53694(2) 0.37693(3) 0.71045(2) 0.02100(8) Uani 1 1 d . . . . .
Si1 Si 0.65538(2) 0.53218(3) 0.61058(2) 0.01836(8) Uani 1 1 d . . . . .
C1 C 0.45262(6) 0.58823(12) 0.68117(5) 0.0146(2) Uani 1 1 d . . . . .
B1 B 0.51721(8) 0.50875(13) 0.67355(5) 0.0153(3) Uani 1 1 d D . . . .
Si2 Si 0.37985(2) 0.56495(3) 0.72943(2) 0.01480(8) Uani 1 1 d . . . . .
C2 C 0.45750(6) 0.67802(11) 0.64054(5) 0.0143(2) Uani 1 1 d D . . . .
C3 C 0.52138(7) 0.66576(11) 0.61154(5) 0.0145(2) Uani 1 1 d D . . . .
C4 C 0.56318(7) 0.56672(11) 0.63164(5) 0.0148(2) Uani 1 1 d . . . . .
C5 C 0.65522(9) 0.44559(16) 0.54857(7) 0.0336(4) Uani 1 1 d . . . . .
H5A H 0.633227 0.492960 0.521063 0.050 Uiso 1 1 calc R U . . .
H5B H 0.628717 0.371787 0.553446 0.050 Uiso 1 1 calc R U . . .
H5C H 0.703626 0.426628 0.538688 0.050 Uiso 1 1 calc R U . . .
C7 C 0.70668(8) 0.67191(15) 0.60259(7) 0.0299(3) Uani 1 1 d . . . . .
H7A H 0.755435 0.652422 0.593922 0.045 Uiso 1 1 calc R U . . .
H7B H 0.705449 0.717304 0.635083 0.045 Uiso 1 1 calc R U . . .
H7C H 0.686135 0.719520 0.574552 0.045 Uiso 1 1 calc R U . . .
C6 C 0.70021(8) 0.44268(16) 0.66186(7) 0.0311(3) Uani 1 1 d . . . . .
H6A H 0.678765 0.363637 0.663701 0.047 Uiso 1 1 calc R U . . .
H6B H 0.695288 0.482592 0.695515 0.047 Uiso 1 1 calc R U . . .
H6C H 0.750121 0.434816 0.653272 0.047 Uiso 1 1 calc R U . . .
C9 C 0.41746(8) 0.55100(13) 0.79649(5) 0.0207(3) Uani 1 1 d . . . . .
H9A H 0.452859 0.487815 0.796888 0.031 Uiso 1 1 calc R U . . .
H9B H 0.379878 0.531502 0.821064 0.031 Uiso 1 1 calc R U . . .
H9C H 0.439308 0.626399 0.806569 0.031 Uiso 1 1 calc R U . . .
C8 C 0.33676(8) 0.42170(13) 0.71123(6) 0.0239(3) Uani 1 1 d . . . . .
H8A H 0.315976 0.429008 0.676527 0.036 Uiso 1 1 calc R U . . .
H8B H 0.299892 0.403038 0.736515 0.036 Uiso 1 1 calc R U . . .
H8C H 0.371794 0.357940 0.711096 0.036 Uiso 1 1 calc R U . . .
C10 C 0.31419(7) 0.68792(13) 0.73100(6) 0.0205(3) Uani 1 1 d . . . . .
H10A H 0.292630 0.696372 0.696611 0.031 Uiso 1 1 calc R U . . .
H10B H 0.337647 0.762312 0.740503 0.031 Uiso 1 1 calc R U . . .
H10C H 0.277792 0.669658 0.756713 0.031 Uiso 1 1 calc R U . . .
C11 C 0.40338(7) 0.76920(12) 0.62795(5) 0.0156(2) Uani 1 1 d . . . . .
C12 C 0.35023(7) 0.74026(13) 0.59296(5) 0.0195(3) Uani 1 1 d . . . . .
H12 H 0.349951 0.664219 0.576922 0.023 Uiso 1 1 calc R U . . .
C13 C 0.29738(7) 0.82194(14) 0.58123(6) 0.0229(3) Uani 1 1 d . . . . .
C14 C 0.24025(9) 0.78928(17) 0.54327(7) 0.0356(4) Uani 1 1 d . . . . .
H14A H 0.259729 0.786644 0.508033 0.053 Uiso 1 1 calc R U . . .
H14B H 0.202770 0.848837 0.544786 0.053 Uiso 1 1 calc R U . . .
H14C H 0.221117 0.711139 0.552319 0.053 Uiso 1 1 calc R U . . .
C15 C 0.29901(8) 0.93265(14) 0.60513(6) 0.0240(3) Uani 1 1 d . . . . .
H15 H 0.263261 0.988692 0.597252 0.029 Uiso 1 1 calc R U . . .
C16 C 0.35143(8) 0.96396(13) 0.64028(6) 0.0216(3) Uani 1 1 d . . . . .
C17 C 0.35161(10) 1.08244(14) 0.66753(7) 0.0326(4) Uani 1 1 d . . . . .
H17A H 0.399992 1.111059 0.670829 0.049 Uiso 1 1 calc R U . . .
H17B H 0.330871 1.073673 0.702179 0.049 Uiso 1 1 calc R U . . .
H17C H 0.324072 1.139662 0.647308 0.049 Uiso 1 1 calc R U . . .
C18 C 0.40374(7) 0.88097(12) 0.65111(5) 0.0180(3) Uani 1 1 d . . . . .
H18 H 0.440253 0.901038 0.674684 0.022 Uiso 1 1 calc R U . . .
C19 C 0.53942(6) 0.74102(12) 0.56601(5) 0.0151(2) Uani 1 1 d . . . . .
C20 C 0.56193(7) 0.85861(12) 0.57049(5) 0.0179(3) Uani 1 1 d . . . . .
H20 H 0.565621 0.893945 0.603915 0.022 Uiso 1 1 calc R U . . .
C21 C 0.57909(7) 0.92496(13) 0.52637(5) 0.0199(3) Uani 1 1 d . . . . .
C22 C 0.60613(9) 1.05005(14) 0.53138(6) 0.0287(3) Uani 1 1 d . . . . .
H22A H 0.657463 1.049816 0.528825 0.043 Uiso 1 1 calc R U . . .
H22B H 0.592055 1.082725 0.565115 0.043 Uiso 1 1 calc R U . . .
H22C H 0.586486 1.099077 0.503460 0.043 Uiso 1 1 calc R U . . .
C23 C 0.57171(8) 0.87214(14) 0.47773(5) 0.0234(3) Uani 1 1 d . . . . .
H23 H 0.582824 0.916950 0.447534 0.028 Uiso 1 1 calc R U . . .
C24 C 0.54853(8) 0.75560(15) 0.47208(5) 0.0239(3) Uani 1 1 d . . . . .
C25 C 0.53968(11) 0.69968(18) 0.41919(7) 0.0402(5) Uani 1 1 d . . . . .
H25A H 0.522806 0.617931 0.423204 0.060 Uiso 1 1 calc R U . . .
H25B H 0.584923 0.699201 0.401060 0.060 Uiso 1 1 calc R U . . .
H25C H 0.505555 0.745590 0.398959 0.060 Uiso 1 1 calc R U . . .
C26 C 0.53276(7) 0.69045(13) 0.51675(5) 0.0198(3) Uani 1 1 d . . . . .
H26 H 0.517270 0.610544 0.513565 0.024 Uiso 1 1 calc R U . . .


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 C2 2.2037(12) . ?
Ge1 C3 2.2112(12) . ?
Ge1 C1 2.2240(13) . ?
Ge1 C4 2.2247(13) . ?
Ge1 B1 2.2973(15) . ?
Ge1B C2 2.167(4) . ?
Ge1B C3 2.225(4) . ?
Ge1B C1 2.270(5) . ?
Ge1B B1 2.270(4) . ?
Ge1B C4 2.368(5) . ?
Ge1B C25 2.412(5) 5_666 ?
Cl1 B1 1.8010(15) . ?
Si1 C7 1.8628(17) . ?
Si1 C6 1.8665(16) . ?
Si1 C5 1.8695(16) . ?
Si1 C4 1.8785(14) . ?
C1 C2 1.4568(18) . ?
C1 B1 1.5338(19) . ?
C1 Si2 1.8791(13) . ?
B1 C4 1.5345(19) . ?
Si2 C10 1.8659(14) . ?
Si2 C8 1.8687(15) . ?
Si2 C9 1.8746(14) . ?
C2 C3 1.4340(18) . ?
C2 C11 1.4902(18) . ?
C3 C4 1.4642(18) . ?
C3 C19 1.4857(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C18 1.3918(19) . ?
C11 C12 1.3934(18) . ?
C12 C13 1.396(2) . ?
C12 H12 0.9500 . ?
C13 C15 1.390(2) . ?
C13 C14 1.508(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.392(2) . ?
C15 H15 0.9500 . ?
C16 C18 1.3939(19) . ?
C16 C17 1.506(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C19 C26 1.3949(18) . ?
C19 C20 1.3959(19) . ?
C20 C21 1.3974(19) . ?
C20 H20 0.9500 . ?
C21 C23 1.393(2) . ?
C21 C22 1.504(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.391(2) . ?
C23 H23 0.9500 . ?
C24 C26 1.396(2) . ?
C24 C25 1.508(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?

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
C2 Ge1 C3 37.91(5) . . ?
C2 Ge1 C1 38.42(5) . . ?
C3 Ge1 C1 65.05(5) . . ?
C2 Ge1 C4 65.08(5) . . ?
C3 Ge1 C4 38.55(5) . . ?
C1 Ge1 C4 67.56(5) . . ?
C2 Ge1 B1 63.67(5) . . ?
C3 Ge1 B1 63.75(5) . . ?
C1 Ge1 B1 39.62(5) . . ?
C4 Ge1 B1 39.63(5) . . ?
C2 Ge1B C3 38.07(7) . . ?
C2 Ge1B C1 38.25(9) . . ?
C3 Ge1B C1 64.07(10) . . ?
C2 Ge1B B1 64.68(11) . . ?
C3 Ge1B B1 63.97(10) . . ?
C1 Ge1B B1 39.49(9) . . ?
C2 Ge1B C4 63.18(10) . . ?
C3 Ge1B C4 37.01(8) . . ?
C1 Ge1B C4 64.42(11) . . ?
B1 Ge1B C4 38.56(8) . . ?
C2 Ge1B C25 161.6(2) . 5_666 ?
C3 Ge1B C25 139.2(3) . 5_666 ?
C1 Ge1B C25 124.6(2) . 5_666 ?
B1 Ge1B C25 97.3(2) . 5_666 ?
C4 Ge1B C25 105.8(2) . 5_666 ?
C7 Si1 C6 107.07(8) . . ?
C7 Si1 C5 110.28(8) . . ?
C6 Si1 C5 108.82(8) . . ?
C7 Si1 C4 110.34(7) . . ?
C6 Si1 C4 109.61(7) . . ?
C5 Si1 C4 110.64(7) . . ?
C2 C1 B1 105.16(11) . . ?
C2 C1 Si2 128.16(9) . . ?
B1 C1 Si2 126.50(10) . . ?
C2 C1 Ge1 70.04(7) . . ?
B1 C1 Ge1 72.77(7) . . ?
Si2 C1 Ge1 125.29(7) . . ?
C2 C1 Ge1B 67.08(14) . . ?
B1 C1 Ge1B 70.28(16) . . ?
Si2 C1 Ge1B 123.14(15) . . ?
C1 B1 C4 107.44(11) . . ?
C1 B1 Cl1 125.47(10) . . ?
C4 B1 Cl1 126.98(10) . . ?
C1 B1 Ge1B 70.23(17) . . ?
C4 B1 Ge1B 74.17(16) . . ?
Cl1 B1 Ge1B 123.93(14) . . ?
C1 B1 Ge1 67.61(7) . . ?
C4 B1 Ge1 67.63(7) . . ?
Cl1 B1 Ge1 127.15(7) . . ?
C10 Si2 C8 110.53(7) . . ?
C10 Si2 C9 107.36(7) . . ?
C8 Si2 C9 109.04(7) . . ?
C10 Si2 C1 113.91(6) . . ?
C8 Si2 C1 106.19(6) . . ?
C9 Si2 C1 109.75(6) . . ?
C3 C2 C1 111.15(11) . . ?
C3 C2 C11 122.69(11) . . ?
C1 C2 C11 126.12(11) . . ?
C3 C2 Ge1B 73.15(17) . . ?
C1 C2 Ge1B 74.67(16) . . ?
C11 C2 Ge1B 117.43(17) . . ?
C3 C2 Ge1 71.33(7) . . ?
C1 C2 Ge1 71.55(7) . . ?
C11 C2 Ge1 126.12(9) . . ?
C2 C3 C4 110.54(11) . . ?
C2 C3 C19 123.48(12) . . ?
C4 C3 C19 125.91(11) . . ?
C2 C3 Ge1 70.76(7) . . ?
C4 C3 Ge1 71.23(7) . . ?
C19 C3 Ge1 127.06(9) . . ?
C2 C3 Ge1B 68.77(17) . . ?
C4 C3 Ge1B 76.80(16) . . ?
C19 C3 Ge1B 118.89(16) . . ?
C3 C4 B1 105.16(11) . . ?
C3 C4 Si1 124.34(10) . . ?
B1 C4 Si1 130.40(10) . . ?
C3 C4 Ge1 70.23(7) . . ?
B1 C4 Ge1 72.73(7) . . ?
Si1 C4 Ge1 118.59(6) . . ?
C3 C4 Ge1B 66.19(13) . . ?
B1 C4 Ge1B 67.27(15) . . ?
Si1 C4 Ge1B 133.21(15) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 C11 C12 119.43(12) . . ?
C18 C11 C2 121.73(12) . . ?
C12 C11 C2 118.82(12) . . ?
C11 C12 C13 120.63(14) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C15 C13 C12 118.59(13) . . ?
C15 C13 C14 121.42(14) . . ?
C12 C13 C14 119.99(15) . . ?
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 . . ?
C13 C15 C16 122.02(13) . . ?
C13 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C18 118.23(14) . . ?
C15 C16 C17 121.86(13) . . ?
C18 C16 C17 119.89(14) . . ?
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 . . ?
C11 C18 C16 121.09(13) . . ?
C11 C18 H18 119.5 . . ?
C16 C18 H18 119.5 . . ?
C26 C19 C20 119.32(12) . . ?
C26 C19 C3 117.55(12) . . ?
C20 C19 C3 123.13(11) . . ?
C19 C20 C21 120.76(12) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C23 C21 C20 118.57(13) . . ?
C23 C21 C22 120.73(13) . . ?
C20 C21 C22 120.70(13) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 121.89(13) . . ?
C24 C23 H23 119.1 . . ?
C21 C23 H23 119.1 . . ?
C23 C24 C26 118.51(13) . . ?
C23 C24 C25 121.53(14) . . ?
C26 C24 C25 119.96(15) . . ?
C24 C25 Ge1B 125.71(18) . 5_666 ?
C24 C25 H25A 109.5 . . ?
Ge1B C25 H25A 29.3 5_666 . ?
C24 C25 H25B 109.5 . . ?
Ge1B C25 H25B 80.5 5_666 . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
Ge1B C25 H25C 116.9 5_666 . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C19 C26 C24 120.94(14) . . ?
C19 C26 H26 119.5 . . ?
C24 C26 H26 119.5 . . ?

####################################################################### 
# 
# 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_JS175
_database_code_depnum_ccdc_archive 'CCDC 2119910'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V86 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C26 H36 B Cl Si2 Sn'
_chemical_formula_moiety         ?
_chemical_formula_weight         569.68
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.8007(8)
_cell_length_b                   11.4507(5)
_cell_length_c                   25.8667(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5568.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9231
_cell_measurement_theta_min      2.2265
_cell_measurement_theta_max      53.6405
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.152
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3863
_exptl_absorpt_correction_T_max  0.4553
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.849
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           0.98
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            207042
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_theta_min         1.574
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8515
_reflns_number_gt                7940
_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       "'Bruker Apex II'"
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP (L. J. Farrugia, 2012)'
_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)+(0.0225P)²+2.7234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8515
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0503
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 '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'

_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_
_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 0.44089(2) 0.28616(2) 0.29988(2) 0.01457(3) Uani 1 1 d . . . . .
C1 C 0.43429(6) 0.43052(9) 0.36835(4) 0.01395(18) Uani 1 1 d . . . . .
Cl1 Cl 0.46372(2) 0.61762(2) 0.29045(2) 0.01917(5) Uani 1 1 d . . . . .
B1 B 0.48117(6) 0.48448(10) 0.32590(5) 0.01422(19) Uani 1 1 d . . . . .
Si1 Si 0.34269(2) 0.47031(3) 0.39103(2) 0.01711(6) Uani 1 1 d . . . . .
Si2 Si 0.62051(2) 0.42536(3) 0.27068(2) 0.01426(6) Uani 1 1 d . . . . .
C2 C 0.47511(6) 0.33078(9) 0.38734(4) 0.01358(17) Uani 1 1 d . . . . .
C5 C 0.29757(7) 0.56233(13) 0.34111(6) 0.0298(3) Uani 1 1 d . . . . .
H5A H 0.300904 0.523903 0.307343 0.045 Uiso 1 1 calc R U . . .
H5B H 0.320739 0.638899 0.339411 0.045 Uiso 1 1 calc R U . . .
H5C H 0.247411 0.572417 0.350410 0.045 Uiso 1 1 calc R U . . .
C4 C 0.54530(6) 0.40297(9) 0.31738(4) 0.01404(17) Uani 1 1 d . . . . .
C3 C 0.53926(6) 0.31507(9) 0.35786(4) 0.01348(17) Uani 1 1 d . . . . .
C6 C 0.34456(8) 0.55369(14) 0.45323(6) 0.0316(3) Uani 1 1 d . . . . .
H6A H 0.372335 0.625372 0.448643 0.047 Uiso 1 1 calc R U . . .
H6B H 0.366464 0.505561 0.480210 0.047 Uiso 1 1 calc R U . . .
H6C H 0.295871 0.573808 0.463406 0.047 Uiso 1 1 calc R U . . .
C7 C 0.28753(7) 0.33562(12) 0.39884(6) 0.0273(3) Uani 1 1 d . . . . .
H7A H 0.284196 0.294888 0.365610 0.041 Uiso 1 1 calc R U . . .
H7B H 0.239751 0.357263 0.410573 0.041 Uiso 1 1 calc R U . . .
H7C H 0.309728 0.284113 0.424437 0.041 Uiso 1 1 calc R U . . .
C9 C 0.58429(7) 0.44083(11) 0.20352(4) 0.0195(2) Uani 1 1 d . . . . .
H9A H 0.622410 0.465739 0.180160 0.029 Uiso 1 1 calc R U . . .
H9B H 0.546204 0.499267 0.203388 0.029 Uiso 1 1 calc R U . . .
H9C H 0.565301 0.365561 0.191913 0.029 Uiso 1 1 calc R U . . .
C8 C 0.66538(7) 0.56437(11) 0.29035(5) 0.0217(2) Uani 1 1 d . . . . .
H8A H 0.701685 0.584828 0.264715 0.033 Uiso 1 1 calc R U . . .
H8B H 0.687871 0.553901 0.324208 0.033 Uiso 1 1 calc R U . . .
H8C H 0.630067 0.627152 0.292411 0.033 Uiso 1 1 calc R U . . .
C10 C 0.68664(6) 0.30344(11) 0.26897(5) 0.0198(2) Uani 1 1 d . . . . .
H10A H 0.662940 0.231349 0.258008 0.030 Uiso 1 1 calc R U . . .
H10B H 0.706973 0.292476 0.303519 0.030 Uiso 1 1 calc R U . . .
H10C H 0.724678 0.322590 0.244490 0.030 Uiso 1 1 calc R U . . .
C11 C 0.59435(6) 0.22651(9) 0.37135(4) 0.01410(18) Uani 1 1 d . . . . .
C12 C 0.59524(6) 0.11526(10) 0.34948(4) 0.01667(19) Uani 1 1 d . . . . .
H12 H 0.558887 0.093545 0.325851 0.020 Uiso 1 1 calc R U . . .
C13 C 0.64864(6) 0.03525(10) 0.36171(5) 0.0189(2) Uani 1 1 d . . . . .
C14 C 0.70102(6) 0.06841(11) 0.39692(5) 0.0206(2) Uani 1 1 d . . . . .
H14 H 0.737341 0.014315 0.405767 0.025 Uiso 1 1 calc R U . . .
C15 C 0.70142(6) 0.17913(11) 0.41948(5) 0.0200(2) Uani 1 1 d . . . . .
C16 C 0.64743(6) 0.25766(11) 0.40645(4) 0.01760(19) Uani 1 1 d . . . . .
H16 H 0.646859 0.333166 0.421661 0.021 Uiso 1 1 calc R U . . .
C17 C 0.64969(8) -0.08281(12) 0.33601(6) 0.0284(3) Uani 1 1 d . . . . .
H17A H 0.600946 -0.112280 0.332867 0.043 Uiso 1 1 calc R U . . .
H17B H 0.677903 -0.137138 0.356908 0.043 Uiso 1 1 calc R U . . .
H17C H 0.670913 -0.075806 0.301548 0.043 Uiso 1 1 calc R U . . .
C18 C 0.75828(8) 0.21329(13) 0.45751(6) 0.0304(3) Uani 1 1 d . . . . .
H18A H 0.795118 0.152776 0.458382 0.046 Uiso 1 1 calc R U . . .
H18B H 0.737238 0.221633 0.491979 0.046 Uiso 1 1 calc R U . . .
H18C H 0.779517 0.287718 0.446951 0.046 Uiso 1 1 calc R U . . .
C19 C 0.45812(6) 0.25969(10) 0.43388(4) 0.01428(17) Uani 1 1 d . . . . .
C20 C 0.43589(6) 0.14339(10) 0.43122(4) 0.01626(19) Uani 1 1 d . . . . .
H20 H 0.431137 0.106889 0.398419 0.020 Uiso 1 1 calc R U . . .
C21 C 0.42053(6) 0.07987(10) 0.47599(4) 0.01763(19) Uani 1 1 d . . . . .
C22 C 0.42914(6) 0.13422(11) 0.52377(5) 0.0208(2) Uani 1 1 d . . . . .
H22 H 0.419104 0.091584 0.554427 0.025 Uiso 1 1 calc R U . . .
C23 C 0.45211(7) 0.24966(12) 0.52770(5) 0.0212(2) Uani 1 1 d . . . . .
C24 C 0.46630(6) 0.31169(11) 0.48245(4) 0.0181(2) Uani 1 1 d . . . . .
H24 H 0.481761 0.390523 0.484654 0.022 Uiso 1 1 calc R U . . .
C25 C 0.39364(7) -0.04395(11) 0.47269(5) 0.0249(2) Uani 1 1 d . . . . .
H25A H 0.341809 -0.044491 0.476692 0.037 Uiso 1 1 calc R U . . .
H25B H 0.415324 -0.090722 0.500225 0.037 Uiso 1 1 calc R U . . .
H25C H 0.406316 -0.077126 0.438999 0.037 Uiso 1 1 calc R U . . .
C26 C 0.46211(10) 0.30646(15) 0.57983(5) 0.0362(3) Uani 1 1 d . . . . .
H26A H 0.478152 0.387183 0.575094 0.054 Uiso 1 1 calc R U . . .
H26B H 0.497809 0.263003 0.599622 0.054 Uiso 1 1 calc R U . . .
H26C H 0.416846 0.306089 0.598619 0.054 Uiso 1 1 calc R U . . .


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 C3 2.4039(10) . ?
Sn1 C2 2.4067(10) . ?
Sn1 C4 2.4181(11) . ?
Sn1 C1 2.4259(11) . ?
Sn1 B1 2.4866(12) . ?
C1 C2 1.4610(15) . ?
C1 B1 1.5376(16) . ?
C1 Si1 1.8755(11) . ?
Cl1 B1 1.8091(12) . ?
B1 C4 1.5406(16) . ?
Si1 C7 1.8695(14) . ?
Si1 C5 1.8701(14) . ?
Si1 C6 1.8712(14) . ?
Si2 C10 1.8701(12) . ?
Si2 C8 1.8719(13) . ?
Si2 C9 1.8742(12) . ?
Si2 C4 1.8772(11) . ?
C2 C3 1.4381(14) . ?
C2 C19 1.4881(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 C3 1.4569(15) . ?
C3 C11 1.4909(15) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.3939(15) . ?
C11 C16 1.3955(15) . ?
C12 C13 1.3955(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.3939(17) . ?
C13 C17 1.5066(18) . ?
C14 C15 1.3958(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.3973(16) . ?
C15 C18 1.5045(18) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.3974(15) . ?
C19 C24 1.3988(15) . ?
C20 C21 1.3976(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.3934(17) . ?
C21 C25 1.5077(17) . ?
C22 C23 1.3944(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.3949(16) . ?
C23 C26 1.5088(18) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C3 Sn1 C2 34.79(3) . . ?
C3 Sn1 C4 35.17(3) . . ?
C2 Sn1 C4 59.31(4) . . ?
C3 Sn1 C1 59.34(4) . . ?
C2 Sn1 C1 35.19(3) . . ?
C4 Sn1 C1 61.83(4) . . ?
C3 Sn1 B1 58.07(4) . . ?
C2 Sn1 B1 58.02(4) . . ?
C4 Sn1 B1 36.58(4) . . ?
C1 Sn1 B1 36.45(4) . . ?
C2 C1 B1 104.66(9) . . ?
C2 C1 Si1 124.55(8) . . ?
B1 C1 Si1 130.70(8) . . ?
C2 C1 Sn1 71.69(6) . . ?
B1 C1 Sn1 73.92(6) . . ?
Si1 C1 Sn1 116.16(5) . . ?
C1 B1 C4 107.90(9) . . ?
C1 B1 Cl1 126.63(8) . . ?
C4 B1 Cl1 125.44(8) . . ?
C1 B1 Sn1 69.62(6) . . ?
C4 B1 Sn1 69.29(6) . . ?
Cl1 B1 Sn1 125.25(6) . . ?
C7 Si1 C5 106.73(7) . . ?
C7 Si1 C6 109.78(7) . . ?
C5 Si1 C6 108.35(7) . . ?
C7 Si1 C1 110.04(6) . . ?
C5 Si1 C1 109.72(6) . . ?
C6 Si1 C1 112.06(6) . . ?
C10 Si2 C8 109.98(6) . . ?
C10 Si2 C9 106.87(6) . . ?
C8 Si2 C9 109.59(6) . . ?
C10 Si2 C4 114.46(5) . . ?
C8 Si2 C4 106.31(5) . . ?
C9 Si2 C4 109.61(5) . . ?
C3 C2 C1 111.11(9) . . ?
C3 C2 C19 122.72(9) . . ?
C1 C2 C19 125.94(9) . . ?
C3 C2 Sn1 72.50(6) . . ?
C1 C2 Sn1 73.12(6) . . ?
C19 C2 Sn1 125.94(7) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C4 B1 104.75(9) . . ?
C3 C4 Si2 128.00(8) . . ?
B1 C4 Si2 126.79(8) . . ?
C3 C4 Sn1 71.88(6) . . ?
B1 C4 Sn1 74.13(6) . . ?
Si2 C4 Sn1 124.52(5) . . ?
C2 C3 C4 111.10(9) . . ?
C2 C3 C11 122.93(9) . . ?
C4 C3 C11 125.73(9) . . ?
C2 C3 Sn1 72.71(6) . . ?
C4 C3 Sn1 72.95(6) . . ?
C11 C3 Sn1 125.92(7) . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.27(10) . . ?
C12 C11 C3 122.34(10) . . ?
C16 C11 C3 118.37(10) . . ?
C11 C12 C13 121.11(11) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 118.52(11) . . ?
C14 C13 C17 121.56(11) . . ?
C12 C13 C17 119.90(11) . . ?
C13 C14 C15 121.63(11) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 118.67(11) . . ?
C14 C15 C18 120.89(11) . . ?
C16 C15 C18 120.44(12) . . ?
C11 C16 C15 120.80(11) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.88(10) . . ?
C20 C19 C2 123.07(10) . . ?
C24 C19 C2 118.04(10) . . ?
C19 C20 C21 121.12(10) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 118.60(11) . . ?
C22 C21 C25 120.61(11) . . ?
C20 C21 C25 120.78(11) . . ?
C21 C22 C23 121.60(11) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 118.75(11) . . ?
C22 C23 C26 120.82(11) . . ?
C24 C23 C26 120.43(12) . . ?
C23 C24 C19 121.05(11) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

####################################################################### 
# 
# 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_JS056
_database_code_depnum_ccdc_archive 'CCDC 2119904'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V86 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C26 H36 B Cl Si2'
_chemical_formula_moiety         ?
_chemical_formula_weight         450.99
_chemical_melting_point          ?
_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                   9.2086(10)
_cell_length_b                   11.0462(12)
_cell_length_c                   14.4968(16)
_cell_angle_alpha                111.740(2)
_cell_angle_beta                 94.288(2)
_cell_angle_gamma                96.866(2)
_cell_volume                     1348.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9823
_cell_measurement_theta_min      2.2465
_cell_measurement_theta_max      29.8925
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.646
_exptl_crystal_size_mid          0.495
_exptl_crystal_size_min          0.444
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            54731
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_theta_min         1.525
_diffrn_reflns_theta_max         29.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7795
_reflns_number_gt                6998
_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       "'Bruker Apex II'"
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_reduction        'SAINT V8.30C'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP (L. J. Farrugia, 2012)'
_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)+(0.0493P)²+0.4504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7795
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'

_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_
_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
Cl1 Cl 0.54116(3) 1.04470(2) 0.13877(2) 0.02102(6) Uani 1 1 d . . . . .
Si1 Si 0.22363(3) 0.75091(3) 0.04686(2) 0.01746(7) Uani 1 1 d . . . . .
C1 C 0.39132(11) 0.79366(9) 0.14179(7) 0.01676(17) Uani 1 1 d . . . . .
B1 B 0.52183(12) 0.91373(10) 0.18031(8) 0.01652(19) Uani 1 1 d . . . . .
C2 C 0.42146(10) 0.72690(9) 0.20131(7) 0.01592(17) Uani 1 1 d . . . . .
Si2 Si 0.81195(3) 1.00301(3) 0.33136(2) 0.01927(7) Uani 1 1 d . . . . .
C3 C 0.55974(11) 0.79442(9) 0.27787(7) 0.01616(17) Uani 1 1 d . . . . .
C4 C 0.62901(11) 0.90283(9) 0.26595(7) 0.01720(17) Uani 1 1 d . . . . .
C7 C 0.26861(11) 0.36378(9) 0.10876(8) 0.01975(19) Uani 1 1 d . . . . .
C6 C 0.34518(11) 0.48449(9) 0.11577(7) 0.01812(18) Uani 1 1 d . . . . .
H6 H 0.403331 0.487388 0.064971 0.022 Uiso 1 1 calc R U . . .
C5 C 0.33740(11) 0.60104(9) 0.19651(7) 0.01679(17) Uani 1 1 d . . . . .
C9 C 0.16896(11) 0.47839(10) 0.26316(8) 0.02120(19) Uani 1 1 d . . . . .
C8 C 0.17998(12) 0.36299(10) 0.18271(8) 0.0223(2) Uani 1 1 d . . . . .
H8 H 0.125822 0.281699 0.178048 0.027 Uiso 1 1 calc R U . . .
C12 C 0.61916(11) 0.61160(10) 0.33112(8) 0.01963(18) Uani 1 1 d . . . . .
H12 H 0.609347 0.553916 0.262701 0.024 Uiso 1 1 calc R U . . .
C11 C 0.59962(10) 0.74353(9) 0.35612(7) 0.01671(17) Uani 1 1 d . . . . .
C10 C 0.25125(11) 0.59716(10) 0.27079(8) 0.01969(18) Uani 1 1 d . . . . .
H10 H 0.248524 0.675826 0.326933 0.024 Uiso 1 1 calc R U . . .
C15 C 0.64730(11) 0.78194(11) 0.53260(8) 0.0225(2) Uani 1 1 d . . . . .
C14 C 0.66651(12) 0.65049(12) 0.50582(9) 0.0255(2) Uani 1 1 d . . . . .
H14 H 0.689441 0.618801 0.556934 0.031 Uiso 1 1 calc R U . . .
C13 C 0.65285(12) 0.56430(11) 0.40566(9) 0.0235(2) Uani 1 1 d . . . . .
C18 C 0.06628(14) 0.47732(12) 0.33950(9) 0.0304(2) Uani 1 1 d . . . . .
H18A H -0.023310 0.510644 0.325489 0.046 Uiso 1 1 calc R U . . .
H18B H 0.115539 0.533756 0.406729 0.046 Uiso 1 1 calc R U . . .
H18C H 0.040017 0.386862 0.335805 0.046 Uiso 1 1 calc R U . . .
C19 C 0.67021(15) 0.42140(12) 0.37854(11) 0.0337(3) Uani 1 1 d . . . . .
H19A H 0.653593 0.375178 0.305562 0.051 Uiso 1 1 calc R U . . .
H19B H 0.598154 0.379890 0.408685 0.051 Uiso 1 1 calc R U . . .
H19C H 0.770132 0.416414 0.403791 0.051 Uiso 1 1 calc R U . . .
C20 C 0.65928(14) 0.87328(14) 0.64114(8) 0.0321(3) Uani 1 1 d . . . . .
H20A H 0.738200 0.948017 0.655318 0.048 Uiso 1 1 calc R U . . .
H20B H 0.681855 0.825231 0.683913 0.048 Uiso 1 1 calc R U . . .
H20C H 0.565573 0.905920 0.654664 0.048 Uiso 1 1 calc R U . . .
C21 C 0.90191(14) 1.07160(14) 0.24551(10) 0.0346(3) Uani 1 1 d . . . . .
H21A H 0.906023 0.999560 0.181546 0.052 Uiso 1 1 calc R U . . .
H21B H 1.002199 1.116108 0.276175 0.052 Uiso 1 1 calc R U . . .
H21C H 0.844539 1.135016 0.233913 0.052 Uiso 1 1 calc R U . . .
C22 C 0.79031(14) 1.14529(11) 0.44775(9) 0.0286(2) Uani 1 1 d . . . . .
H22A H 0.713416 1.191678 0.432466 0.043 Uiso 1 1 calc R U . . .
H22B H 0.883883 1.206222 0.472490 0.043 Uiso 1 1 calc R U . . .
H22C H 0.762328 1.112326 0.499105 0.043 Uiso 1 1 calc R U . . .
C23 C 0.93662(12) 0.89785(11) 0.36297(9) 0.0254(2) Uani 1 1 d . . . . .
H23A H 0.936332 0.817432 0.303748 0.038 Uiso 1 1 calc R U . . .
H23B H 0.901593 0.874073 0.417152 0.038 Uiso 1 1 calc R U . . .
H23C H 1.037127 0.947062 0.384548 0.038 Uiso 1 1 calc R U . . .
C24 C 0.17794(13) 0.90523(11) 0.03443(9) 0.0263(2) Uani 1 1 d . . . . .
H24A H 0.257180 0.941925 0.006231 0.039 Uiso 1 1 calc R U . . .
H24B H 0.167637 0.969892 0.100538 0.039 Uiso 1 1 calc R U . . .
H24C H 0.085084 0.884683 -0.009999 0.039 Uiso 1 1 calc R U . . .
C25 C 0.25994(14) 0.63527(13) -0.07826(8) 0.0292(2) Uani 1 1 d . . . . .
H25A H 0.174165 0.618682 -0.128038 0.044 Uiso 1 1 calc R U . . .
H25B H 0.277859 0.551751 -0.073895 0.044 Uiso 1 1 calc R U . . .
H25C H 0.346774 0.674879 -0.098286 0.044 Uiso 1 1 calc R U . . .
C26 C 0.05926(12) 0.67600(12) 0.08658(9) 0.0258(2) Uani 1 1 d . . . . .
H26A H -0.027533 0.660286 0.037797 0.039 Uiso 1 1 calc R U . . .
H26B H 0.042034 0.736359 0.152571 0.039 Uiso 1 1 calc R U . . .
H26C H 0.077073 0.592068 0.090202 0.039 Uiso 1 1 calc R U . . .
C17 C 0.28349(13) 0.23819(10) 0.02320(9) 0.0272(2) Uani 1 1 d . . . . .
H17A H 0.192813 0.174397 0.008415 0.041 Uiso 1 1 calc R U . . .
H17B H 0.367054 0.201025 0.041836 0.041 Uiso 1 1 calc R U . . .
H17C H 0.300249 0.257618 -0.036207 0.041 Uiso 1 1 calc R U . . .
C16 C 0.61311(11) 0.82711(10) 0.45686(7) 0.01925(18) Uani 1 1 d . . . . .
H16 H 0.598770 0.916226 0.474141 0.023 Uiso 1 1 calc R U . . .


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
Cl1 B1 1.7570(11) . ?
Si1 C26 1.8684(11) . ?
Si1 C24 1.8717(11) . ?
Si1 C25 1.8734(11) . ?
Si1 C1 1.8783(10) . ?
C1 C2 1.3600(13) . ?
C1 B1 1.5765(14) . ?
B1 C4 1.5767(14) . ?
C2 C5 1.4833(13) . ?
C2 C3 1.5356(13) . ?
Si2 C4 1.8708(10) . ?
Si2 C23 1.8740(11) . ?
Si2 C21 1.8741(13) . ?
Si2 C22 1.8755(12) . ?
C3 C4 1.3630(13) . ?
C3 C11 1.4822(13) . ?
C7 C6 1.3963(13) . ?
C7 C8 1.3970(15) . ?
C7 C17 1.5092(14) . ?
C6 C5 1.3967(13) . ?
C6 H6 0.9500 . ?
C5 C10 1.3944(14) . ?
C9 C8 1.3938(15) . ?
C9 C10 1.3965(14) . ?
C9 C18 1.5108(15) . ?
C8 H8 0.9500 . ?
C12 C13 1.3942(14) . ?
C12 C11 1.4031(13) . ?
C12 H12 0.9500 . ?
C11 C16 1.3956(14) . ?
C10 H10 0.9500 . ?
C15 C14 1.3944(16) . ?
C15 C16 1.3948(14) . ?
C15 C20 1.5090(16) . ?
C14 C13 1.3966(16) . ?
C14 H14 0.9500 . ?
C13 C19 1.5107(16) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16 0.9500 . ?

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
C26 Si1 C24 107.16(5) . . ?
C26 Si1 C25 109.96(6) . . ?
C24 Si1 C25 108.56(6) . . ?
C26 Si1 C1 111.51(5) . . ?
C24 Si1 C1 109.22(5) . . ?
C25 Si1 C1 110.33(5) . . ?
C2 C1 B1 102.42(8) . . ?
C2 C1 Si1 125.55(7) . . ?
B1 C1 Si1 131.86(7) . . ?
C1 B1 C4 109.82(8) . . ?
C1 B1 Cl1 125.38(8) . . ?
C4 B1 Cl1 124.74(8) . . ?
C1 C2 C5 126.68(9) . . ?
C1 C2 C3 112.77(8) . . ?
C5 C2 C3 120.54(8) . . ?
C4 Si2 C23 110.82(5) . . ?
C4 Si2 C21 108.87(5) . . ?
C23 Si2 C21 107.81(6) . . ?
C4 Si2 C22 111.25(5) . . ?
C23 Si2 C22 110.02(5) . . ?
C21 Si2 C22 107.96(6) . . ?
C4 C3 C11 127.61(9) . . ?
C4 C3 C2 112.27(8) . . ?
C11 C3 C2 120.04(8) . . ?
C3 C4 B1 102.53(8) . . ?
C3 C4 Si2 127.07(8) . . ?
B1 C4 Si2 130.29(7) . . ?
C6 C7 C8 118.37(9) . . ?
C6 C7 C17 120.04(10) . . ?
C8 C7 C17 121.59(9) . . ?
C7 C6 C5 120.86(9) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C10 C5 C6 119.67(9) . . ?
C10 C5 C2 121.30(9) . . ?
C6 C5 C2 119.03(9) . . ?
C8 C9 C10 118.90(9) . . ?
C8 C9 C18 121.14(10) . . ?
C10 C9 C18 119.93(10) . . ?
C9 C8 C7 121.70(9) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C13 C12 C11 120.67(10) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C16 C11 C12 119.18(9) . . ?
C16 C11 C3 119.44(9) . . ?
C12 C11 C3 121.34(9) . . ?
C5 C10 C9 120.42(9) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C14 C15 C16 118.65(10) . . ?
C14 C15 C20 121.04(10) . . ?
C16 C15 C20 120.29(10) . . ?
C15 C14 C13 121.58(10) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C12 C13 C14 118.85(10) . . ?
C12 C13 C19 120.53(11) . . ?
C14 C13 C19 120.60(10) . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 C11 121.07(9) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_sad_a
_database_code_depnum_ccdc_archive 'CCDC 2119908'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V89 by Daniel Kratzert, Freiburg 2021,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C73 H104 B2 Cl2 Ge2 N4 Si4'
_chemical_formula_moiety         ?
_chemical_formula_weight         1387.66
_chemical_melting_point          ?
_chemical_absolute_configuration unk
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'
_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'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   18.172(3)
_cell_length_b                   18.172(3)
_cell_length_c                   11.769(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3886.4(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.2415
_cell_measurement_theta_max      26.9315
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6816
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.694
_shelx_estimated_absorpt_T_max   0.928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           0.97
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEX II'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            103383
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_theta_min         1.585
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4667
_reflns_number_gt                4446
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.803
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999
_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       'Bruker APEX II'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP (Farrugia, 2012), ShelXle (Hub̈schle, 2011)'
_computing_publication_material  ?
_refine_special_details          
;
The main molecule is intersected by a mirrorplane. The NHC-plane attached to
B-atom is located on this mirrorplane and slightly
disordered and thus refined in part-1. The GeCl fragment is disordered and
refined  in part -1. An entire Xylyl-group within the
asymmetric unit is slightly disordered over two positions and modeled
accordingly using SAME SIMU RIGU and FLAT restraints. A lattice toluene molecule
occupies a special position and  is found disordered and thus refined in part
-1.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+1.4723P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4667
_refine_ls_number_parameters     380
_refine_ls_number_restraints     631
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.010(3)
_refine_ls_abs_structure_details 
;
 Flack x determined using 1884 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.29783(7) 0.78292(7) 0.26821(4) 0.0181(3) Uani 0.5 1 d . . P A -1
Cl1 Cl 0.43139(6) 0.78216(7) 0.33272(9) 0.0260(2) Uani 0.5 1 d . . P A -1
Si1 Si 0.32731(4) 0.59196(4) 0.36429(7) 0.03141(18) Uani 1 1 d . . . . .
C1 C 0.26377(12) 0.66811(13) 0.32188(19) 0.0203(4) Uani 1 1 d . . . . .
B1 B 0.22429(13) 0.72429(13) 0.3978(3) 0.0191(7) Uani 1 2 d S T P A .
C2 C 0.23216(11) 0.67661(12) 0.21075(17) 0.0171(4) Uani 1 1 d . . . . .
N1 N 0.2596(4) 0.7714(3) 0.6073(2) 0.0172(12) Uani 0.5 1 d . U P A -1
N2 N 0.17266(19) 0.69261(18) 0.5949(3) 0.0167(12) Uani 0.5 1 d . U P A -1
C3 C 0.2192(3) 0.7333(3) 0.5321(3) 0.0128(13) Uani 0.5 1 d . U P A -1
C4 C 0.2383(3) 0.7548(3) 0.7173(3) 0.0224(19) Uani 0.5 1 d . U P A -1
C5 C 0.1841(2) 0.7050(3) 0.7098(3) 0.0235(15) Uani 0.5 1 d . U P A -1
C6 C 0.3182(6) 0.8232(6) 0.5777(3) 0.0225(10) Uani 0.5 1 d . U P A -1
H6A H 0.299252 0.873614 0.581874 0.034 Uiso 0.5 1 calc R U P A -1
H6B H 0.335390 0.813154 0.500256 0.034 Uiso 0.5 1 calc R U P A -1
H6C H 0.359271 0.817556 0.630963 0.034 Uiso 0.5 1 calc R U P A -1
C7 C 0.2747(6) 0.7897(6) 0.8183(4) 0.045(3) Uani 0.5 1 d . U P A -1
H7A H 0.327564 0.778922 0.816812 0.067 Uiso 0.5 1 calc R U P A -1
H7B H 0.253152 0.769941 0.888202 0.067 Uiso 0.5 1 calc R U P A -1
H7C H 0.267273 0.843109 0.815736 0.067 Uiso 0.5 1 calc R U P A -1
C8 C 0.1387(3) 0.6660(3) 0.7977(4) 0.038(2) Uani 0.5 1 d . U P A -1
H8A H 0.087037 0.680592 0.789739 0.057 Uiso 0.5 1 calc R U P A -1
H8B H 0.156302 0.679236 0.873689 0.057 Uiso 0.5 1 calc R U P A -1
H8C H 0.143108 0.612708 0.786953 0.057 Uiso 0.5 1 calc R U P A -1
C9 C 0.1173(2) 0.6421(2) 0.5487(4) 0.0247(15) Uani 0.5 1 d . U P A -1
H9A H 0.119143 0.643222 0.465543 0.037 Uiso 0.5 1 calc R U P A -1
H9B H 0.068291 0.657170 0.574452 0.037 Uiso 0.5 1 calc R U P A -1
H9C H 0.127504 0.591986 0.575383 0.037 Uiso 0.5 1 calc R U P A -1
C10 C 0.3513(2) 0.6002(3) 0.5174(3) 0.0733(13) Uani 1 1 d . . . . .
H10A H 0.385800 0.560947 0.538166 0.110 Uiso 1 1 calc R U . . .
H10B H 0.306575 0.595775 0.563347 0.110 Uiso 1 1 calc R U . . .
H10C H 0.374273 0.648142 0.531324 0.110 Uiso 1 1 calc R U . . .
C11 C 0.41424(18) 0.5866(2) 0.2817(4) 0.0617(10) Uani 1 1 d . . . . .
H11A H 0.402805 0.580302 0.200938 0.092 Uiso 1 1 calc R U . . .
H11B H 0.443340 0.544542 0.308288 0.092 Uiso 1 1 calc R U . . .
H11C H 0.442454 0.632001 0.292425 0.092 Uiso 1 1 calc R U . . .
C12 C 0.2750(2) 0.50418(18) 0.3442(4) 0.0723(13) Uani 1 1 d . . . . .
H12A H 0.259614 0.499892 0.264711 0.108 Uiso 1 1 calc R U . . .
H12B H 0.231516 0.504288 0.393403 0.108 Uiso 1 1 calc R U . . .
H12C H 0.306608 0.462387 0.364066 0.108 Uiso 1 1 calc R U . . .
C21 C -0.0001(19) 0.4922(16) 0.2733(7) 0.035(3) Uani 0.25 1 d D U P B -1
H21 H 0.001774 0.489151 0.192766 0.041 Uiso 0.25 1 calc R U P B -1
C22 C 0.0568(17) 0.4632(14) 0.3392(14) 0.035(4) Uani 0.25 1 d D U P B -1
H22 H 0.097569 0.440203 0.303259 0.041 Uiso 0.25 1 calc R U P B -1
C23 C 0.0543(15) 0.4678(15) 0.4571(14) 0.031(4) Uani 0.25 1 d D U P B -1
H23 H 0.093346 0.447766 0.501056 0.037 Uiso 0.25 1 calc R U P B -1
C24 C -0.0053(16) 0.5017(18) 0.5114(6) 0.027(2) Uani 0.25 1 d D U P B -1
C25 C -0.0616(16) 0.5303(16) 0.4451(15) 0.032(3) Uani 0.25 1 d D U P B -1
H25 H -0.102408 0.553528 0.480603 0.039 Uiso 0.25 1 calc R U P B -1
C26 C -0.0590(17) 0.5254(15) 0.3262(14) 0.035(3) Uani 0.25 1 d D U P B -1
H26 H -0.098103 0.544976 0.281938 0.042 Uiso 0.25 1 calc R U P B -1
C27 C -0.006(2) 0.505(2) 0.6390(6) 0.033(3) Uani 0.25 1 d D U P B -1
H27A H -0.056948 0.511422 0.665514 0.050 Uiso 0.25 1 calc R U P B -1
H27B H 0.023429 0.547401 0.664270 0.050 Uiso 0.25 1 calc R U P B -1
H27C H 0.014397 0.459886 0.670267 0.050 Uiso 0.25 1 calc R U P B -1
C1A C 0.2499(8) 0.6360(7) 0.1002(10) 0.0152(17) Uani 0.489(15) 1 d D U P A 1
C2A C 0.2045(7) 0.5773(6) 0.0679(7) 0.0193(16) Uani 0.489(15) 1 d D U P A 1
H2A H 0.161322 0.567080 0.110501 0.023 Uiso 0.489(15) 1 calc R U P A 1
C3A C 0.2217(5) 0.5336(5) -0.0255(7) 0.0254(14) Uani 0.489(15) 1 d D U P A 1
C4A C 0.2847(5) 0.5500(5) -0.0871(7) 0.0298(15) Uani 0.489(15) 1 d D U P A 1
H4A H 0.296666 0.520641 -0.151282 0.036 Uiso 0.489(15) 1 calc R U P A 1
C5A C 0.3303(5) 0.6074(6) -0.0581(8) 0.0301(16) Uani 0.489(15) 1 d D U P A 1
C6A C 0.3110(7) 0.6505(6) 0.0346(9) 0.0206(18) Uani 0.489(15) 1 d D U P A 1
H60A H 0.341081 0.691464 0.053481 0.025 Uiso 0.489(15) 1 calc R U P A 1
C7A C 0.1731(5) 0.4701(5) -0.0593(9) 0.0377(18) Uani 0.489(15) 1 d D U P A 1
H70A H 0.189402 0.450487 -0.132638 0.057 Uiso 0.489(15) 1 calc R U P A 1
H70B H 0.122063 0.487105 -0.065689 0.057 Uiso 0.489(15) 1 calc R U P A 1
H70C H 0.176113 0.431377 -0.001495 0.057 Uiso 0.489(15) 1 calc R U P A 1
C8A C 0.3958(6) 0.6227(7) -0.1299(8) 0.046(2) Uani 0.489(15) 1 d D U P A 1
H80A H 0.379810 0.639368 -0.205139 0.069 Uiso 0.489(15) 1 calc R U P A 1
H80B H 0.425152 0.577756 -0.137772 0.069 Uiso 0.489(15) 1 calc R U P A 1
H80C H 0.425748 0.661156 -0.094111 0.069 Uiso 0.489(15) 1 calc R U P A 1
C1B C 0.2526(8) 0.6259(7) 0.1198(10) 0.0174(18) Uani 0.511(15) 1 d D U P A 2
C2B C 0.2057(6) 0.5673(5) 0.0954(7) 0.0180(14) Uani 0.511(15) 1 d D U P A 2
H2B H 0.162275 0.560864 0.139129 0.022 Uiso 0.511(15) 1 calc R U P A 2
C3B C 0.2213(4) 0.5179(4) 0.0081(7) 0.0230(13) Uani 0.511(15) 1 d D U P A 2
C4B C 0.2848(4) 0.5286(5) -0.0562(7) 0.0275(14) Uani 0.511(15) 1 d D U P A 2
H4B H 0.295770 0.495266 -0.116134 0.033 Uiso 0.511(15) 1 calc R U P A 2
C5B C 0.3328(5) 0.5869(5) -0.0348(8) 0.0320(17) Uani 0.511(15) 1 d D U P A 2
C6B C 0.3161(7) 0.6357(6) 0.0550(9) 0.0211(18) Uani 0.511(15) 1 d D U P A 2
H60B H 0.348329 0.675483 0.071365 0.025 Uiso 0.511(15) 1 calc R U P A 2
C7B C 0.1691(4) 0.4554(4) -0.0170(7) 0.0279(15) Uani 0.511(15) 1 d D U P A 2
H70D H 0.131064 0.453420 0.041899 0.042 Uiso 0.511(15) 1 calc R U P A 2
H70E H 0.196435 0.408939 -0.017974 0.042 Uiso 0.511(15) 1 calc R U P A 2
H70F H 0.146029 0.463389 -0.091215 0.042 Uiso 0.511(15) 1 calc R U P A 2
C8B C 0.4036(6) 0.5972(6) -0.1020(10) 0.051(2) Uani 0.511(15) 1 d D U P A 2
H80D H 0.393693 0.589659 -0.183037 0.076 Uiso 0.511(15) 1 calc R U P A 2
H80E H 0.440313 0.561384 -0.076255 0.076 Uiso 0.511(15) 1 calc R U P A 2
H80F H 0.422377 0.647141 -0.090025 0.076 Uiso 0.511(15) 1 calc R U P A 2


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 C1 2.266(2) . ?
Ge1 B1 2.291(3) . ?
Ge1 C2 2.369(2) . ?
Ge1 Cl1 2.5431(17) . ?
Si1 C11 1.857(4) . ?
Si1 C10 1.860(4) . ?
Si1 C1 1.870(2) . ?
Si1 C12 1.872(3) . ?
C1 C2 1.437(3) . ?
C1 B1 1.535(3) . ?
B1 C3 1.591(5) . ?
C2 C2 1.428(4) 8_455 ?
C2 C1B 1.460(13) . ?
C2 C1A 1.529(13) . ?
N1 C3 1.343(5) . ?
N1 C4 1.384(5) . ?
N1 C6 1.464(5) . ?
N2 C3 1.345(5) . ?
N2 C5 1.387(5) . ?
N2 C9 1.467(5) . ?
C4 C5 1.340(6) . ?
C4 C7 1.501(6) . ?
C5 C8 1.501(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C26 1.377(14) . ?
C21 C22 1.397(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(14) . ?
C24 C27 1.503(9) . ?
C25 C26 1.403(15) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C1A C6A 1.379(9) . ?
C1A C2A 1.401(10) . ?
C2A C3A 1.391(8) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.387(8) . ?
C3A C7A 1.507(8) . ?
C4A C5A 1.376(9) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.387(9) . ?
C5A C8A 1.487(9) . ?
C6A H60A 0.9500 . ?
C7A H70A 0.9800 . ?
C7A H70B 0.9800 . ?
C7A H70C 0.9800 . ?
C8A H80A 0.9800 . ?
C8A H80B 0.9800 . ?
C8A H80C 0.9800 . ?
C1B C2B 1.394(10) . ?
C1B C6B 1.395(9) . ?
C2B C3B 1.393(8) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.395(8) . ?
C3B C7B 1.507(8) . ?
C4B C5B 1.396(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.413(9) . ?
C5B C8B 1.521(9) . ?
C6B H60B 0.9500 . ?
C7B H70D 0.9800 . ?
C7B H70E 0.9800 . ?
C7B H70F 0.9800 . ?
C8B H80D 0.9800 . ?
C8B H80E 0.9800 . ?
C8B H80F 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
C1 Ge1 B1 39.36(8) . . ?
C1 Ge1 C2 36.03(7) . . ?
B1 Ge1 C2 61.12(9) . . ?
C1 Ge1 Cl1 99.93(8) . . ?
B1 Ge1 Cl1 110.82(8) . . ?
C2 Ge1 Cl1 124.16(9) . . ?
C11 Si1 C10 108.1(2) . . ?
C11 Si1 C1 115.13(14) . . ?
C10 Si1 C1 110.13(16) . . ?
C11 Si1 C12 108.7(2) . . ?
C10 Si1 C12 108.0(2) . . ?
C1 Si1 C12 106.48(13) . . ?
C2 C1 B1 105.76(19) . . ?
C2 C1 Si1 124.70(17) . . ?
B1 C1 Si1 128.71(17) . . ?
C2 C1 Ge1 75.91(13) . . ?
B1 C1 Ge1 71.19(15) . . ?
Si1 C1 Ge1 125.94(12) . . ?
C1 B1 C1 106.4(3) . 8_455 ?
C1 B1 C3 132.4(3) . . ?
C1 B1 C3 119.4(3) 8_455 . ?
C1 B1 Ge1 69.45(15) . . ?
C1 B1 Ge1 77.46(16) 8_455 . ?
C3 B1 Ge1 130.3(2) . . ?
C2 C2 C1 111.02(12) 8_455 . ?
C2 C2 C1B 128.8(6) 8_455 . ?
C1 C2 C1B 119.8(6) . . ?
C2 C2 C1A 119.3(5) 8_455 . ?
C1 C2 C1A 129.7(6) . . ?
C2 C2 Ge1 77.27(6) 8_455 . ?
C1 C2 Ge1 68.06(12) . . ?
C1A C2 Ge1 122.0(5) . . ?
C3 N1 C4 110.6(3) . . ?
C3 N1 C6 124.9(3) . . ?
C4 N1 C6 124.5(3) . . ?
C3 N2 C5 110.6(3) . . ?
C3 N2 C9 124.9(3) . . ?
C5 N2 C9 124.5(3) . . ?
N1 C3 N2 105.3(3) . . ?
N1 C3 B1 132.6(3) . . ?
N2 C3 B1 121.7(3) . . ?
C5 C4 N1 106.9(3) . . ?
C5 C4 C7 131.4(4) . . ?
N1 C4 C7 121.7(4) . . ?
C4 C5 N2 106.5(4) . . ?
C4 C5 C8 132.7(4) . . ?
N2 C5 C8 120.8(4) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C26 C21 C22 119.3(7) . . ?
C26 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 120.5(15) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.4(16) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 118.6(6) . . ?
C25 C24 C27 122.5(14) . . ?
C23 C24 C27 118.9(14) . . ?
C24 C25 C26 120.8(16) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.3(16) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6A C1A C2A 117.8(9) . . ?
C6A C1A C2 123.7(9) . . ?
C2A C1A C2 118.3(8) . . ?
C3A C2A C1A 121.2(8) . . ?
C3A C2A H2A 119.4 . . ?
C1A C2A H2A 119.4 . . ?
C4A C3A C2A 118.4(7) . . ?
C4A C3A C7A 120.7(6) . . ?
C2A C3A C7A 120.9(7) . . ?
C5A C4A C3A 122.0(6) . . ?
C5A C4A H4A 119.0 . . ?
C3A C4A H4A 119.0 . . ?
C4A C5A C6A 118.1(8) . . ?
C4A C5A C8A 118.9(7) . . ?
C6A C5A C8A 122.9(8) . . ?
C1A C6A C5A 122.5(9) . . ?
C1A C6A H60A 118.8 . . ?
C5A C6A H60A 118.8 . . ?
C3A C7A H70A 109.5 . . ?
C3A C7A H70B 109.5 . . ?
H70A C7A H70B 109.5 . . ?
C3A C7A H70C 109.5 . . ?
H70A C7A H70C 109.5 . . ?
H70B C7A H70C 109.5 . . ?
C5A C8A H80A 109.5 . . ?
C5A C8A H80B 109.5 . . ?
H80A C8A H80B 109.5 . . ?
C5A C8A H80C 109.5 . . ?
H80A C8A H80C 109.5 . . ?
H80B C8A H80C 109.5 . . ?
C2B C1B C6B 119.4(9) . . ?
C2B C1B C2 118.6(9) . . ?
C6B C1B C2 122.0(9) . . ?
C3B C2B C1B 121.4(8) . . ?
C3B C2B H2B 119.3 . . ?
C1B C2B H2B 119.3 . . ?
C2B C3B C4B 118.6(6) . . ?
C2B C3B C7B 120.2(6) . . ?
C4B C3B C7B 121.3(6) . . ?
C3B C4B C5B 121.7(6) . . ?
C3B C4B H4B 119.2 . . ?
C5B C4B H4B 119.2 . . ?
C4B C5B C6B 118.5(7) . . ?
C4B C5B C8B 121.8(7) . . ?
C6B C5B C8B 119.6(7) . . ?
C1B C6B C5B 120.4(8) . . ?
C1B C6B H60B 119.8 . . ?
C5B C6B H60B 119.8 . . ?
C3B C7B H70D 109.5 . . ?
C3B C7B H70E 109.5 . . ?
H70D C7B H70E 109.5 . . ?
C3B C7B H70F 109.5 . . ?
H70D C7B H70F 109.5 . . ?
H70E C7B H70F 109.5 . . ?
C5B C8B H80D 109.5 . . ?
C5B C8B H80E 109.5 . . ?
H80D C8B H80E 109.5 . . ?
C5B C8B H80F 109.5 . . ?
H80D C8B H80F 109.5 . . ?
H80E C8B H80F 109.5 . . ?

####################################################################### 
# 
# 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_TH392
_database_code_depnum_ccdc_archive 'CCDC 2119905'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V86 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C52 H81 B Si2 Sn'
_chemical_formula_moiety         ?
_chemical_formula_weight         891.84
_chemical_melting_point          ?
_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                   15.8126(13)
_cell_length_b                   16.2239(14)
_cell_length_c                   22.9218(19)
_cell_angle_alpha                87.921(2)
_cell_angle_beta                 74.394(2)
_cell_angle_gamma                68.826(2)
_cell_volume                     5269.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9441
_cell_measurement_theta_min      2.552
_cell_measurement_theta_max      29.6635
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.323
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6914
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.917
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      110(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           24.0
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            115246
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_theta_min         1.849
_diffrn_reflns_theta_max         29.712
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             29875
_reflns_number_gt                24646
_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       "'Bruker Apex II'"
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP (L. J. Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          
;
A number of inner reflections were likelyy affected by the beamstop and ommitted
during refinement. 1 0 0,
 0 0 1, 1 0 1,  0 1 0, 1 1 0,  0 1 1, 1 1 1

Some tert-Butyl groups were found to be disordered and modelled accordingly over
two positions using SADI, SIMU and RIGU restraints
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+2.3895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         29875
_refine_ls_number_parameters     1181
_refine_ls_number_restraints     588
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Si Si 0.0817 0.0704 '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'

_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_
_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 0.39234(2) 0.41323(2) 0.58764(2) 0.01716(3) Uani 1 1 d . . . . .
C1 C 0.29371(11) 0.32696(10) 0.61044(7) 0.0160(3) Uani 1 1 d . . . . .
Si1 Si 0.31950(3) 0.21314(3) 0.63860(2) 0.01855(9) Uani 1 1 d . . . . .
B1 B 0.23582(13) 0.41761(12) 0.64732(8) 0.0159(3) Uani 1 1 d . . . . .
Sn2 Sn 0.10378(2) 0.95821(2) 0.11490(2) 0.01796(3) Uani 1 1 d . . . . .
C2 C 0.30812(10) 0.34529(10) 0.54647(7) 0.0141(3) Uani 1 1 d . . . . .
Si2 Si 0.17976(3) 0.61136(3) 0.61416(2) 0.01696(9) Uani 1 1 d . . . . .
B2 B 0.22264(12) 0.94416(12) 0.16865(8) 0.0149(3) Uani 1 1 d . . . . .
Si4 Si 0.17535(3) 1.14558(3) 0.15252(2) 0.01692(9) Uani 1 1 d . . . . .
C4 C 0.22736(11) 0.48775(10) 0.59864(7) 0.0144(3) Uani 1 1 d . . . . .
Si3 Si 0.27122(3) 0.74466(3) 0.13983(2) 0.01802(9) Uani 1 1 d . . . . .
C3 C 0.26707(10) 0.43857(10) 0.53949(7) 0.0133(3) Uani 1 1 d . . . . .
C7 C 0.04798(11) 0.48755(11) 0.80294(7) 0.0178(3) Uani 1 1 d . . . . .
C6 C 0.09479(11) 0.46189(10) 0.74153(7) 0.0171(3) Uani 1 1 d . . . . .
H6 H 0.058939 0.459987 0.714688 0.021 Uiso 1 1 calc R U . . .
C5 C 0.19211(11) 0.43899(11) 0.71822(7) 0.0171(3) Uani 1 1 d . . . . .
C9 C -0.08485(14) 0.43188(13) 0.81785(10) 0.0317(4) Uani 1 1 d . . . . .
H9A H -0.057479 0.407007 0.775705 0.048 Uiso 1 1 calc R U . . .
H9B H -0.153592 0.449624 0.828413 0.048 Uiso 1 1 calc R U . . .
H9C H -0.059700 0.387155 0.844891 0.048 Uiso 1 1 calc R U . . .
C8 C -0.05945(12) 0.51309(11) 0.82495(8) 0.0215(3) Uani 1 1 d . . . . .
C10 C -0.09996(14) 0.54787(15) 0.89168(8) 0.0335(4) Uani 1 1 d . . . . .
H10A H -0.085129 0.600211 0.897256 0.050 Uiso 1 1 calc R U . . .
H10B H -0.072145 0.501744 0.917068 0.050 Uiso 1 1 calc R U . . .
H10C H -0.168543 0.563914 0.903441 0.050 Uiso 1 1 calc R U . . .
C11 C -0.10646(12) 0.58526(12) 0.78634(8) 0.0257(4) Uani 1 1 d . . . . .
H11A H -0.087051 0.561502 0.744143 0.039 Uiso 1 1 calc R U . . .
H11B H -0.087161 0.635909 0.788159 0.039 Uiso 1 1 calc R U . . .
H11C H -0.175163 0.604449 0.802089 0.039 Uiso 1 1 calc R U . . .
C12 C 0.10203(12) 0.48934(11) 0.84159(7) 0.0203(3) Uani 1 1 d . . . . .
H12 H 0.071413 0.507156 0.883321 0.024 Uiso 1 1 calc R U . . .
C13 C 0.19976(12) 0.46579(12) 0.82093(7) 0.0208(3) Uani 1 1 d . . . . .
C14 C 0.25893(15) 0.46828(16) 0.86347(8) 0.0336(4) Uani 1 1 d D U . . .
C15 C 0.2007(2) 0.4985(2) 0.92881(11) 0.0464(8) Uani 0.856(3) 1 d D U P A 1
H15A H 0.154328 0.558455 0.930241 0.070 Uiso 0.856(3) 1 calc R U P A 1
H15B H 0.242411 0.498406 0.953653 0.070 Uiso 0.856(3) 1 calc R U P A 1
H15C H 0.167932 0.457920 0.944625 0.070 Uiso 0.856(3) 1 calc R U P A 1
C16 C 0.3320(2) 0.3743(2) 0.86386(14) 0.0552(8) Uani 0.856(3) 1 d D U P A 1
H16A H 0.370182 0.352478 0.822230 0.083 Uiso 0.856(3) 1 calc R U P A 1
H16B H 0.299048 0.334319 0.880979 0.083 Uiso 0.856(3) 1 calc R U P A 1
H16C H 0.373032 0.376391 0.888624 0.083 Uiso 0.856(3) 1 calc R U P A 1
C17 C 0.3114(3) 0.5308(3) 0.83987(14) 0.0678(12) Uani 0.856(3) 1 d D U P A 1
H17A H 0.353448 0.508852 0.799106 0.102 Uiso 0.856(3) 1 calc R U P A 1
H17B H 0.348702 0.533477 0.867187 0.102 Uiso 0.856(3) 1 calc R U P A 1
H17C H 0.265788 0.590186 0.838174 0.102 Uiso 0.856(3) 1 calc R U P A 1
C15B C 0.2399(11) 0.4153(11) 0.9186(6) 0.043(3) Uani 0.144(3) 1 d D U P A 2
H15D H 0.257052 0.353271 0.905160 0.065 Uiso 0.144(3) 1 calc R U P A 2
H15E H 0.172753 0.439966 0.940607 0.065 Uiso 0.144(3) 1 calc R U P A 2
H15F H 0.277565 0.418508 0.945506 0.065 Uiso 0.144(3) 1 calc R U P A 2
C16B C 0.2151(12) 0.5687(8) 0.8909(8) 0.052(3) Uani 0.144(3) 1 d D U P A 2
H16D H 0.226055 0.607643 0.858337 0.078 Uiso 0.144(3) 1 calc R U P A 2
H16E H 0.245157 0.574720 0.921872 0.078 Uiso 0.144(3) 1 calc R U P A 2
H16F H 0.147086 0.585464 0.909259 0.078 Uiso 0.144(3) 1 calc R U P A 2
C17B C 0.3602(8) 0.4493(14) 0.8334(6) 0.050(3) Uani 0.144(3) 1 d D U P A 2
H17D H 0.366145 0.490040 0.801233 0.075 Uiso 0.144(3) 1 calc R U P A 2
H17E H 0.390163 0.388138 0.815653 0.075 Uiso 0.144(3) 1 calc R U P A 2
H17F H 0.391146 0.457223 0.863324 0.075 Uiso 0.144(3) 1 calc R U P A 2
C19 C 0.22958(14) 0.66839(12) 0.54872(8) 0.0255(4) Uani 1 1 d . . . . .
H19A H 0.298444 0.639721 0.535932 0.038 Uiso 1 1 calc R U . . .
H19B H 0.212168 0.730800 0.561223 0.038 Uiso 1 1 calc R U . . .
H19C H 0.204145 0.664453 0.514806 0.038 Uiso 1 1 calc R U . . .
C18 C 0.24297(12) 0.44045(12) 0.75938(7) 0.0202(3) Uani 1 1 d . . . . .
H18 H 0.309499 0.423513 0.744831 0.024 Uiso 1 1 calc R U . . .
C20 C 0.04806(12) 0.65593(12) 0.63382(9) 0.0255(4) Uani 1 1 d . . . . .
H20A H 0.027866 0.641621 0.599901 0.038 Uiso 1 1 calc R U . . .
H20B H 0.024283 0.720372 0.641705 0.038 Uiso 1 1 calc R U . . .
H20C H 0.022967 0.629150 0.670160 0.038 Uiso 1 1 calc R U . . .
C21 C 0.21232(15) 0.64016(12) 0.68130(9) 0.0282(4) Uani 1 1 d . . . . .
H21A H 0.281081 0.615901 0.673510 0.042 Uiso 1 1 calc R U . . .
H21B H 0.183749 0.614945 0.717287 0.042 Uiso 1 1 calc R U . . .
H21C H 0.189180 0.704729 0.688266 0.042 Uiso 1 1 calc R U . . .
C22 C 0.22210(13) 0.17663(13) 0.63319(10) 0.0318(4) Uani 1 1 d . . . . .
H22A H 0.220009 0.176132 0.590865 0.048 Uiso 1 1 calc R U . . .
H22B H 0.161800 0.217729 0.658426 0.048 Uiso 1 1 calc R U . . .
H22C H 0.233520 0.116913 0.647445 0.048 Uiso 1 1 calc R U . . .
C23 C 0.31949(17) 0.21567(14) 0.71966(9) 0.0351(5) Uani 1 1 d . . . . .
H23A H 0.329294 0.156429 0.734493 0.053 Uiso 1 1 calc R U . . .
H23B H 0.258789 0.257672 0.743773 0.053 Uiso 1 1 calc R U . . .
H23C H 0.370377 0.234250 0.723438 0.053 Uiso 1 1 calc R U . . .
C24 C 0.43521(13) 0.12982(12) 0.59472(9) 0.0281(4) Uani 1 1 d . . . . .
H24A H 0.430846 0.115398 0.554742 0.042 Uiso 1 1 calc R U . . .
H24B H 0.450639 0.075951 0.616819 0.042 Uiso 1 1 calc R U . . .
H24C H 0.484687 0.154528 0.589632 0.042 Uiso 1 1 calc R U . . .
C25 C 0.25833(11) 0.47524(10) 0.48004(7) 0.0137(3) Uani 1 1 d . . . . .
C26 C 0.33451(11) 0.45194(10) 0.42826(7) 0.0155(3) Uani 1 1 d . . . . .
H26 H 0.395300 0.415722 0.431526 0.019 Uiso 1 1 calc R U . . .
C27 C 0.32368(11) 0.48048(10) 0.37177(7) 0.0155(3) Uani 1 1 d . . . . .
C28 C 0.40756(12) 0.44676(11) 0.31526(7) 0.0198(3) Uani 1 1 d . . . . .
C29 C 0.49497(13) 0.45776(14) 0.32577(9) 0.0308(4) Uani 1 1 d . . . . .
H29A H 0.548841 0.432781 0.290017 0.046 Uiso 1 1 calc R U . . .
H29B H 0.509303 0.426654 0.361406 0.046 Uiso 1 1 calc R U . . .
H29C H 0.482531 0.520847 0.332578 0.046 Uiso 1 1 calc R U . . .
C30 C 0.42760(14) 0.34804(12) 0.30289(8) 0.0275(4) Uani 1 1 d . . . . .
H30A H 0.372599 0.341456 0.294648 0.041 Uiso 1 1 calc R U . . .
H30B H 0.440442 0.315933 0.338488 0.041 Uiso 1 1 calc R U . . .
H30C H 0.482526 0.323815 0.267645 0.041 Uiso 1 1 calc R U . . .
C31 C 0.38802(14) 0.49599(13) 0.25900(8) 0.0294(4) Uani 1 1 d . . . . .
H31A H 0.444582 0.473841 0.224579 0.044 Uiso 1 1 calc R U . . .
H31B H 0.371292 0.559571 0.267323 0.044 Uiso 1 1 calc R U . . .
H31C H 0.335717 0.485984 0.249205 0.044 Uiso 1 1 calc R U . . .
C32 C 0.23396(11) 0.53492(10) 0.36842(7) 0.0166(3) Uani 1 1 d . . . . .
H32 H 0.225692 0.555081 0.330180 0.020 Uiso 1 1 calc R U . . .
C33 C 0.15573(11) 0.56083(10) 0.41952(7) 0.0160(3) Uani 1 1 d . . . . .
C34 C 0.05791(12) 0.61999(13) 0.41425(8) 0.0239(4) Uani 1 1 d D U . . .
C35 C 0.0243(3) 0.7072(3) 0.45627(19) 0.0398(10) Uani 0.614(6) 1 d D U P B 1
H35A H 0.069063 0.737536 0.442647 0.060 Uiso 0.614(6) 1 calc R U P B 1
H35B H 0.021464 0.691886 0.498324 0.060 Uiso 0.614(6) 1 calc R U P B 1
H35C H -0.038333 0.746432 0.453921 0.060 Uiso 0.614(6) 1 calc R U P B 1
C36 C -0.0127(3) 0.5762(3) 0.4354(2) 0.0450(12) Uani 0.614(6) 1 d D U P B 1
H36A H -0.073995 0.615449 0.430741 0.067 Uiso 0.614(6) 1 calc R U P B 1
H36B H -0.018755 0.564080 0.478209 0.067 Uiso 0.614(6) 1 calc R U P B 1
H36C H 0.008366 0.520407 0.411036 0.067 Uiso 0.614(6) 1 calc R U P B 1
C37 C 0.0600(5) 0.6508(5) 0.3507(2) 0.0524(19) Uani 0.614(6) 1 d D U P B 1
H37A H 0.080238 0.599445 0.322148 0.079 Uiso 0.614(6) 1 calc R U P B 1
H37B H 0.104386 0.681795 0.338823 0.079 Uiso 0.614(6) 1 calc R U P B 1
H37C H -0.003156 0.691143 0.350164 0.079 Uiso 0.614(6) 1 calc R U P B 1
C35B C -0.0095(4) 0.6628(5) 0.4738(3) 0.050(2) Uani 0.386(6) 1 d D U P B 2
H35D H -0.068932 0.703268 0.467191 0.075 Uiso 0.386(6) 1 calc R U P B 2
H35E H 0.017708 0.696086 0.493111 0.075 Uiso 0.386(6) 1 calc R U P B 2
H35F H -0.021623 0.617108 0.500262 0.075 Uiso 0.386(6) 1 calc R U P B 2
C36B C 0.0181(5) 0.5534(5) 0.3920(4) 0.050(2) Uani 0.386(6) 1 d D U P B 2
H36D H 0.055201 0.529557 0.350524 0.074 Uiso 0.386(6) 1 calc R U P B 2
H36E H -0.048000 0.584979 0.392727 0.074 Uiso 0.386(6) 1 calc R U P B 2
H36F H 0.022672 0.504755 0.419026 0.074 Uiso 0.386(6) 1 calc R U P B 2
C37B C 0.0604(8) 0.6867(6) 0.3673(5) 0.059(3) Uani 0.386(6) 1 d D U P B 2
H37D H 0.097093 0.655789 0.327423 0.089 Uiso 0.386(6) 1 calc R U P B 2
H37E H 0.089871 0.725746 0.377725 0.089 Uiso 0.386(6) 1 calc R U P B 2
H37F H -0.004041 0.721955 0.366067 0.089 Uiso 0.386(6) 1 calc R U P B 2
C38 C 0.16947(11) 0.52950(10) 0.47502(7) 0.0148(3) Uani 1 1 d . . . . .
H38 H 0.117174 0.545440 0.510185 0.018 Uiso 1 1 calc R U . . .
C39 C 0.35350(11) 0.27585(10) 0.49474(7) 0.0141(3) Uani 1 1 d . . . . .
C40 C 0.29693(11) 0.24452(10) 0.47176(7) 0.0152(3) Uani 1 1 d . . . . .
H40 H 0.230445 0.268484 0.488545 0.018 Uiso 1 1 calc R U . . .
C41 C 0.33618(11) 0.17850(10) 0.42446(7) 0.0158(3) Uani 1 1 d . . . . .
C42 C 0.27216(11) 0.14360(11) 0.40176(8) 0.0200(3) Uani 1 1 d . . . . .
C43 C 0.22298(14) 0.10011(13) 0.45424(9) 0.0288(4) Uani 1 1 d . . . . .
H43A H 0.184154 0.074634 0.439773 0.043 Uiso 1 1 calc R U . . .
H43B H 0.182852 0.144899 0.487556 0.043 Uiso 1 1 calc R U . . .
H43C H 0.270698 0.053178 0.468704 0.043 Uiso 1 1 calc R U . . .
C44 C 0.19783(13) 0.22033(13) 0.38138(9) 0.0304(4) Uani 1 1 d . . . . .
H44A H 0.229221 0.248260 0.348347 0.046 Uiso 1 1 calc R U . . .
H44B H 0.159999 0.264132 0.415651 0.046 Uiso 1 1 calc R U . . .
H44C H 0.156701 0.197708 0.367106 0.046 Uiso 1 1 calc R U . . .
C45 C 0.32660(13) 0.07397(12) 0.34832(9) 0.0263(4) Uani 1 1 d . . . . .
H45A H 0.358131 0.100274 0.314259 0.040 Uiso 1 1 calc R U . . .
H45B H 0.282636 0.053335 0.335782 0.040 Uiso 1 1 calc R U . . .
H45C H 0.373832 0.023770 0.360739 0.040 Uiso 1 1 calc R U . . .
C46 C 0.43374(11) 0.14576(10) 0.40007(7) 0.0162(3) Uani 1 1 d . . . . .
H46 H 0.461139 0.101062 0.367727 0.019 Uiso 1 1 calc R U . . .
C47 C 0.49269(11) 0.17613(10) 0.42136(7) 0.0157(3) Uani 1 1 d . . . . .
C48 C 0.60020(11) 0.13900(11) 0.39472(8) 0.0186(3) Uani 1 1 d . . . . .
C49 C 0.64438(13) 0.07881(13) 0.44028(9) 0.0275(4) Uani 1 1 d . . . . .
H49A H 0.619373 0.031114 0.448242 0.041 Uiso 1 1 calc R U . . .
H49B H 0.628955 0.113673 0.478289 0.041 Uiso 1 1 calc R U . . .
H49C H 0.713024 0.053215 0.423374 0.041 Uiso 1 1 calc R U . . .
C50 C 0.63085(12) 0.08459(12) 0.33445(8) 0.0248(4) Uani 1 1 d . . . . .
H50A H 0.598508 0.120425 0.306048 0.037 Uiso 1 1 calc R U . . .
H50B H 0.614485 0.031586 0.341423 0.037 Uiso 1 1 calc R U . . .
H50C H 0.699196 0.066895 0.317288 0.037 Uiso 1 1 calc R U . . .
C51 C 0.63757(12) 0.21503(12) 0.38273(10) 0.0288(4) Uani 1 1 d . . . . .
H51A H 0.705493 0.190821 0.362846 0.043 Uiso 1 1 calc R U . . .
H51B H 0.625948 0.246837 0.421342 0.043 Uiso 1 1 calc R U . . .
H51C H 0.605114 0.255910 0.356372 0.043 Uiso 1 1 calc R U . . .
C52 C 0.45089(11) 0.24089(10) 0.46925(7) 0.0164(3) Uani 1 1 d . . . . .
H52 H 0.489765 0.261829 0.484995 0.020 Uiso 1 1 calc R U . . .
C53 C 0.25548(11) 0.86256(10) 0.12292(7) 0.0151(3) Uani 1 1 d . . . . .
C54 C 0.26882(11) 0.89565(10) 0.06256(7) 0.0147(3) Uani 1 1 d . . . . .
C55 C 0.24093(11) 0.99035(10) 0.06604(7) 0.0150(3) Uani 1 1 d . . . . .
C56 C 0.20947(11) 1.02589(10) 0.12906(7) 0.0154(3) Uani 1 1 d . . . . .
C57 C 0.19930(11) 0.94105(10) 0.23994(7) 0.0157(3) Uani 1 1 d . . . . .
C58 C 0.10876(11) 0.98636(11) 0.27779(7) 0.0175(3) Uani 1 1 d . . . . .
H58 H 0.062205 1.025202 0.260395 0.021 Uiso 1 1 calc R U . . .
C59 C 0.08442(11) 0.97655(11) 0.34011(7) 0.0168(3) Uani 1 1 d . . . . .
C60 C -0.01564(11) 1.02365(12) 0.38116(7) 0.0201(3) Uani 1 1 d . . . . .
C61 C -0.08181(13) 1.08434(14) 0.34649(9) 0.0306(4) Uani 1 1 d . . . . .
H61A H -0.056252 1.128654 0.327622 0.046 Uiso 1 1 calc R U . . .
H61B H -0.144189 1.114268 0.374692 0.046 Uiso 1 1 calc R U . . .
H61C H -0.087351 1.048970 0.314940 0.046 Uiso 1 1 calc R U . . .
C62 C -0.01230(13) 1.08079(13) 0.43193(8) 0.0264(4) Uani 1 1 d . . . . .
H62A H 0.011622 1.126570 0.414035 0.040 Uiso 1 1 calc R U . . .
H62B H 0.029509 1.043293 0.454981 0.040 Uiso 1 1 calc R U . . .
H62C H -0.075904 1.108932 0.459141 0.040 Uiso 1 1 calc R U . . .
C63 C -0.05659(13) 0.95400(14) 0.40962(9) 0.0294(4) Uani 1 1 d . . . . .
H63A H -0.059555 0.917917 0.377393 0.044 Uiso 1 1 calc R U . . .
H63B H -0.120173 0.983915 0.436406 0.044 Uiso 1 1 calc R U . . .
H63C H -0.016106 0.915819 0.433181 0.044 Uiso 1 1 calc R U . . .
C64 C 0.15417(11) 0.91967(11) 0.36477(7) 0.0170(3) Uani 1 1 d . . . . .
H64 H 0.138485 0.911823 0.407075 0.020 Uiso 1 1 calc R U . . .
C65 C 0.24602(11) 0.87397(10) 0.32957(7) 0.0148(3) Uani 1 1 d . . . . .
C66 C 0.31803(11) 0.80694(11) 0.35784(7) 0.0172(3) Uani 1 1 d . . . . .
C67 C 0.31284(14) 0.84129(13) 0.42048(8) 0.0289(4) Uani 1 1 d . . . . .
H67A H 0.325163 0.896536 0.416874 0.043 Uiso 1 1 calc R U . . .
H67B H 0.360170 0.796993 0.436846 0.043 Uiso 1 1 calc R U . . .
H67C H 0.249855 0.852338 0.447833 0.043 Uiso 1 1 calc R U . . .
C68 C 0.29602(17) 0.72216(13) 0.36514(12) 0.0393(5) Uani 1 1 d . . . . .
H68A H 0.299187 0.699017 0.325390 0.059 Uiso 1 1 calc R U . . .
H68B H 0.232562 0.735260 0.392380 0.059 Uiso 1 1 calc R U . . .
H68C H 0.342218 0.677861 0.382333 0.059 Uiso 1 1 calc R U . . .
C69 C 0.41936(13) 0.78447(16) 0.31844(9) 0.0367(5) Uani 1 1 d . . . . .
H69A H 0.427578 0.754331 0.279895 0.055 Uiso 1 1 calc R U . . .
H69B H 0.463191 0.745526 0.339718 0.055 Uiso 1 1 calc R U . . .
H69C H 0.432247 0.839137 0.310475 0.055 Uiso 1 1 calc R U . . .
C70 C 0.26698(11) 0.88638(10) 0.26728(7) 0.0155(3) Uani 1 1 d . . . . .
H70 H 0.329439 0.856585 0.242675 0.019 Uiso 1 1 calc R U . . .
C71 C 0.18076(14) 0.74139(13) 0.21108(8) 0.0290(4) Uani 1 1 d . . . . .
H71A H 0.117945 0.765550 0.204377 0.044 Uiso 1 1 calc R U . . .
H71B H 0.182851 0.776936 0.243965 0.044 Uiso 1 1 calc R U . . .
H71C H 0.194157 0.679984 0.222186 0.044 Uiso 1 1 calc R U . . .
C72 C 0.39152(13) 0.68537(12) 0.15040(9) 0.0270(4) Uani 1 1 d . . . . .
H72A H 0.439378 0.689867 0.114334 0.040 Uiso 1 1 calc R U . . .
H72B H 0.401078 0.622849 0.156312 0.040 Uiso 1 1 calc R U . . .
H72C H 0.397008 0.712393 0.186083 0.040 Uiso 1 1 calc R U . . .
C73 C 0.25523(14) 0.68233(12) 0.07873(8) 0.0257(4) Uani 1 1 d . . . . .
H73A H 0.197248 0.717881 0.068109 0.038 Uiso 1 1 calc R U . . .
H73B H 0.250826 0.626139 0.093433 0.038 Uiso 1 1 calc R U . . .
H73C H 0.309260 0.670441 0.042764 0.038 Uiso 1 1 calc R U . . .
C74 C 0.20243(14) 1.15275(12) 0.22605(8) 0.0277(4) Uani 1 1 d . . . . .
H74A H 0.268668 1.116323 0.222131 0.042 Uiso 1 1 calc R U . . .
H74B H 0.161796 1.131191 0.257924 0.042 Uiso 1 1 calc R U . . .
H74C H 0.191069 1.214515 0.236737 0.042 Uiso 1 1 calc R U . . .
C75 C 0.04614(13) 1.20707(13) 0.16294(10) 0.0296(4) Uani 1 1 d . . . . .
H75A H 0.030954 1.203028 0.124673 0.044 Uiso 1 1 calc R U . . .
H75B H 0.029847 1.269410 0.175082 0.044 Uiso 1 1 calc R U . . .
H75C H 0.010024 1.180930 0.194531 0.044 Uiso 1 1 calc R U . . .
C76 C 0.24410(13) 1.19997(12) 0.09581(8) 0.0251(4) Uani 1 1 d . . . . .
H76A H 0.310860 1.161423 0.083995 0.038 Uiso 1 1 calc R U . . .
H76B H 0.237203 1.256684 0.113855 0.038 Uiso 1 1 calc R U . . .
H76C H 0.220254 1.210302 0.059869 0.038 Uiso 1 1 calc R U . . .
C77 C 0.31036(11) 0.84192(10) 0.00367(7) 0.0152(3) Uani 1 1 d . . . . .
C78 C 0.40060(11) 0.77700(11) -0.00758(7) 0.0171(3) Uani 1 1 d . . . . .
H78 H 0.433481 0.767372 0.022660 0.021 Uiso 1 1 calc R U . . .
C79 C 0.44291(11) 0.72636(11) -0.06235(7) 0.0184(3) Uani 1 1 d . . . . .
C84 C 0.39336(11) 0.74338(11) -0.10656(7) 0.0190(3) Uani 1 1 d . . . . .
H84 H 0.421534 0.708875 -0.144150 0.023 Uiso 1 1 calc R U . . .
C85 C 0.30439(11) 0.80907(11) -0.09718(7) 0.0180(3) Uani 1 1 d . . . . .
C86 C 0.24983(13) 0.83192(14) -0.14521(8) 0.0279(4) Uani 1 1 d . . . . .
C87 C 0.15428(16) 0.8215(2) -0.11997(11) 0.0608(9) Uani 1 1 d . . . . .
H87A H 0.118093 0.838858 -0.149961 0.091 Uiso 1 1 calc R U . . .
H87B H 0.119206 0.859468 -0.082480 0.091 Uiso 1 1 calc R U . . .
H87C H 0.164485 0.759585 -0.111342 0.091 Uiso 1 1 calc R U . . .
C88 C 0.2342(2) 0.92836(15) -0.16104(10) 0.0498(7) Uani 1 1 d . . . . .
H88A H 0.295323 0.934434 -0.178113 0.075 Uiso 1 1 calc R U . . .
H88B H 0.199609 0.967878 -0.124206 0.075 Uiso 1 1 calc R U . . .
H88C H 0.197610 0.944172 -0.190867 0.075 Uiso 1 1 calc R U . . .
C89 C 0.30258(14) 0.77242(14) -0.20376(8) 0.0294(4) Uani 1 1 d . . . . .
H89A H 0.263809 0.787887 -0.232329 0.044 Uiso 1 1 calc R U . . .
H89B H 0.315509 0.710324 -0.194535 0.044 Uiso 1 1 calc R U . . .
H89C H 0.362222 0.780910 -0.221950 0.044 Uiso 1 1 calc R U . . .
C90 C 0.26341(11) 0.85740(11) -0.04097(7) 0.0176(3) Uani 1 1 d . . . . .
H90 H 0.202089 0.901787 -0.033228 0.021 Uiso 1 1 calc R U . . .
C91 C 0.25124(11) 1.04109(10) 0.01043(7) 0.0161(3) Uani 1 1 d . . . . .
C92 C 0.34099(11) 1.02595(11) -0.02695(7) 0.0192(3) Uani 1 1 d . . . . .
H92 H 0.393890 0.984471 -0.016348 0.023 Uiso 1 1 calc R U . . .
C93 C 0.35538(12) 1.07029(13) -0.07984(8) 0.0236(4) Uani 1 1 d . . . . .
C94 C 0.45559(14) 1.05335(18) -0.11949(10) 0.0438(5) Uani 1 1 d D U . . .
C95 C 0.5153(3) 0.9550(3) -0.1233(3) 0.1068(19) Uani 0.710(4) 1 d D U P C 1
H95A H 0.491166 0.921560 -0.145143 0.160 Uiso 0.710(4) 1 calc R U P C 1
H95B H 0.512084 0.934723 -0.082281 0.160 Uiso 0.710(4) 1 calc R U P C 1
H95C H 0.580887 0.945432 -0.145068 0.160 Uiso 0.710(4) 1 calc R U P C 1
C96 C 0.4618(2) 1.0835(3) -0.18212(15) 0.0503(10) Uani 0.710(4) 1 d D U P C 1
H96A H 0.528226 1.066280 -0.205173 0.075 Uiso 0.710(4) 1 calc R U P C 1
H96B H 0.431009 1.148101 -0.180140 0.075 Uiso 0.710(4) 1 calc R U P C 1
H96C H 0.430287 1.055982 -0.202253 0.075 Uiso 0.710(4) 1 calc R U P C 1
C97 C 0.4983(3) 1.1047(5) -0.0869(2) 0.0875(13) Uani 0.710(4) 1 d D U P C 1
H97A H 0.565816 1.087772 -0.107068 0.131 Uiso 0.710(4) 1 calc R U P C 1
H97B H 0.489544 1.090075 -0.044351 0.131 Uiso 0.710(4) 1 calc R U P C 1
H97C H 0.466434 1.168572 -0.088751 0.131 Uiso 0.710(4) 1 calc R U P C 1
C95B C 0.5302(5) 1.0119(11) -0.0927(5) 0.076(2) Uani 0.290(4) 1 d D U P C 2
H95D H 0.587442 1.020486 -0.116821 0.114 Uiso 0.290(4) 1 calc R U P C 2
H95E H 0.541964 0.948339 -0.091328 0.114 Uiso 0.290(4) 1 calc R U P C 2
H95F H 0.512925 1.038116 -0.051306 0.114 Uiso 0.290(4) 1 calc R U P C 2
C96B C 0.4646(6) 1.0106(8) -0.1809(4) 0.0633(19) Uani 0.290(4) 1 d D U P C 2
H96D H 0.411550 1.046252 -0.196478 0.095 Uiso 0.290(4) 1 calc R U P C 2
H96E H 0.463980 0.950566 -0.175434 0.095 Uiso 0.290(4) 1 calc R U P C 2
H96F H 0.523952 1.007648 -0.209975 0.095 Uiso 0.290(4) 1 calc R U P C 2
C97B C 0.4622(7) 1.1470(6) -0.1397(5) 0.071(2) Uani 0.290(4) 1 d D U P C 2
H97D H 0.526451 1.137882 -0.164277 0.106 Uiso 0.290(4) 1 calc R U P C 2
H97E H 0.446533 1.185821 -0.103559 0.106 Uiso 0.290(4) 1 calc R U P C 2
H97F H 0.417700 1.174455 -0.163721 0.106 Uiso 0.290(4) 1 calc R U P C 2
C80 C 0.53938(12) 0.65116(13) -0.07490(8) 0.0263(4) Uani 1 1 d D . . . .
C81 C 0.58659(15) 0.64576(18) -0.02396(10) 0.0472(6) Uani 1 1 d D . . . .
H81A H 0.648843 0.598148 -0.034816 0.071 Uiso 1 1 calc R U . . .
H81B H 0.547470 0.633437 0.013792 0.071 Uiso 1 1 calc R U . . .
H81C H 0.593702 0.702240 -0.018252 0.071 Uiso 1 1 calc R U . . .
C82 C 0.52547(16) 0.56307(13) -0.08123(10) 0.0390(5) Uani 1 1 d D . . . .
H82A H 0.498405 0.564203 -0.115152 0.058 Uiso 1 1 calc R U . . .
H82B H 0.482649 0.554972 -0.043637 0.058 Uiso 1 1 calc R U . . .
H82C H 0.586508 0.513967 -0.088931 0.058 Uiso 1 1 calc R U . . .
C83 C 0.60553(13) 0.66478(16) -0.13402(9) 0.0355(5) Uani 1 1 d D . . . .
H83A H 0.577674 0.666573 -0.167638 0.053 Uiso 1 1 calc R U . . .
H83B H 0.666646 0.615692 -0.142368 0.053 Uiso 1 1 calc R U . . .
H83C H 0.614443 0.720748 -0.129749 0.053 Uiso 1 1 calc R U . . .
C98 C 0.27635(13) 1.13026(13) -0.09431(8) 0.0252(4) Uani 1 1 d . . . . .
H98 H 0.285072 1.160956 -0.130193 0.030 Uiso 1 1 calc R U . . .
C99 C 0.18469(12) 1.14688(11) -0.05793(8) 0.0215(3) Uani 1 1 d . . . . .
C100 C 0.09882(13) 1.21313(12) -0.07491(9) 0.0277(4) Uani 1 1 d D U . . .
C101 C 0.0035(3) 1.2188(3) -0.0299(2) 0.0446(13) Uani 0.509(4) 1 d D U P D 1
H10D H -0.048711 1.261274 -0.043263 0.067 Uiso 0.509(4) 1 calc R U P D 1
H10E H 0.000703 1.238329 0.010783 0.067 Uiso 0.509(4) 1 calc R U P D 1
H10F H -0.001673 1.160298 -0.028748 0.067 Uiso 0.509(4) 1 calc R U P D 1
C102 C 0.0944(3) 1.1823(3) -0.1372(2) 0.0392(11) Uani 0.509(4) 1 d D U P D 1
H10G H 0.152097 1.178291 -0.168542 0.059 Uiso 0.509(4) 1 calc R U P D 1
H10H H 0.039632 1.225151 -0.147976 0.059 Uiso 0.509(4) 1 calc R U P D 1
H10I H 0.088568 1.124053 -0.134422 0.059 Uiso 0.509(4) 1 calc R U P D 1
C103 C 0.1053(4) 1.3024(3) -0.0779(3) 0.0496(15) Uani 0.509(4) 1 d D U P D 1
H10J H 0.162923 1.299964 -0.108764 0.074 Uiso 0.509(4) 1 calc R U P D 1
H10K H 0.107054 1.321506 -0.038307 0.074 Uiso 0.509(4) 1 calc R U P D 1
H10L H 0.050268 1.344718 -0.088645 0.074 Uiso 0.509(4) 1 calc R U P D 1
C104 C 0.0547(4) 1.2942(3) -0.0278(3) 0.0517(14) Uani 0.491(4) 1 d D U P D 2
H10M H 0.102524 1.319088 -0.027208 0.078 Uiso 0.491(4) 1 calc R U P D 2
H10N H 0.031894 1.275360 0.012626 0.078 Uiso 0.491(4) 1 calc R U P D 2
H10O H 0.001871 1.339371 -0.038998 0.078 Uiso 0.491(4) 1 calc R U P D 2
C105 C 0.0308(3) 1.1709(3) -0.0747(2) 0.0399(12) Uani 0.491(4) 1 d D U P D 2
H10P H -0.025211 1.214296 -0.083768 0.060 Uiso 0.491(4) 1 calc R U P D 2
H10Q H 0.012442 1.149061 -0.034653 0.060 Uiso 0.491(4) 1 calc R U P D 2
H10R H 0.059701 1.121245 -0.105578 0.060 Uiso 0.491(4) 1 calc R U P D 2
C106 C 0.1272(3) 1.2480(3) -0.1383(2) 0.0432(13) Uani 0.491(4) 1 d D U P D 2
H10S H 0.161676 1.197882 -0.168685 0.065 Uiso 0.491(4) 1 calc R U P D 2
H10T H 0.167575 1.281485 -0.137388 0.065 Uiso 0.491(4) 1 calc R U P D 2
H10U H 0.070363 1.286768 -0.148893 0.065 Uiso 0.491(4) 1 calc R U P D 2
C107 C 0.17347(11) 1.10142(11) -0.00510(7) 0.0187(3) Uani 1 1 d . . . . .
H107 H 0.111896 1.111870 0.020557 0.022 Uiso 1 1 calc R U . . .


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 C2 2.3855(15) . ?
Sn1 C4 2.3917(15) . ?
Sn1 C1 2.3978(15) . ?
Sn1 C3 2.4220(15) . ?
Sn1 B1 2.4618(18) . ?
C1 C2 1.459(2) . ?
C1 B1 1.555(2) . ?
C1 Si1 1.8720(16) . ?
Si1 C23 1.860(2) . ?
Si1 C22 1.8722(19) . ?
Si1 C24 1.8731(19) . ?
B1 C4 1.561(2) . ?
B1 C5 1.582(2) . ?
Sn2 C55 2.3868(15) . ?
Sn2 C53 2.3925(16) . ?
Sn2 C56 2.3974(16) . ?
Sn2 C54 2.4021(15) . ?
Sn2 B2 2.4533(18) . ?
C2 C3 1.437(2) . ?
C2 C39 1.499(2) . ?
Si2 C20 1.8693(18) . ?
Si2 C21 1.8720(18) . ?
Si2 C19 1.8753(18) . ?
Si2 C4 1.8794(16) . ?
B2 C53 1.560(2) . ?
B2 C56 1.562(2) . ?
B2 C57 1.579(2) . ?
Si4 C74 1.8644(19) . ?
Si4 C76 1.8707(18) . ?
Si4 C75 1.8732(19) . ?
Si4 C56 1.8746(16) . ?
C4 C3 1.459(2) . ?
Si3 C71 1.8728(18) . ?
Si3 C72 1.8739(19) . ?
Si3 C53 1.8775(16) . ?
Si3 C73 1.8778(18) . ?
C3 C25 1.488(2) . ?
C7 C12 1.394(2) . ?
C7 C6 1.401(2) . ?
C7 C8 1.535(2) . ?
C6 C5 1.397(2) . ?
C6 H6 0.9500 . ?
C5 C18 1.400(2) . ?
C9 C8 1.535(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 C10 1.531(2) . ?
C8 C11 1.535(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.397(2) . ?
C12 H12 0.9500 . ?
C13 C18 1.395(2) . ?
C13 C14 1.532(2) . ?
C14 C17B 1.483(11) . ?
C14 C15 1.522(3) . ?
C14 C15B 1.527(10) . ?
C14 C17 1.529(3) . ?
C14 C16 1.547(4) . ?
C14 C16B 1.599(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.392(2) . ?
C25 C38 1.396(2) . ?
C26 C27 1.392(2) . ?
C26 H26 0.9500 . ?
C27 C32 1.395(2) . ?
C27 C28 1.530(2) . ?
C28 C31 1.535(2) . ?
C28 C29 1.537(3) . ?
C28 C30 1.537(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.400(2) . ?
C32 H32 0.9500 . ?
C33 C38 1.395(2) . ?
C33 C34 1.532(2) . ?
C34 C35B 1.495(6) . ?
C34 C36 1.498(4) . ?
C34 C37B 1.501(8) . ?
C34 C37 1.518(5) . ?
C34 C35 1.579(4) . ?
C34 C36B 1.589(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38 H38 0.9500 . ?
C39 C40 1.392(2) . ?
C39 C52 1.394(2) . ?
C40 C41 1.396(2) . ?
C40 H40 0.9500 . ?
C41 C46 1.393(2) . ?
C41 C42 1.528(2) . ?
C42 C44 1.532(3) . ?
C42 C45 1.532(2) . ?
C42 C43 1.543(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.394(2) . ?
C46 H46 0.9500 . ?
C47 C52 1.392(2) . ?
C47 C48 1.534(2) . ?
C48 C50 1.530(2) . ?
C48 C49 1.536(2) . ?
C48 C51 1.536(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 0.9500 . ?
C53 C54 1.455(2) . ?
C54 C55 1.436(2) . ?
C54 C77 1.486(2) . ?
C55 C56 1.461(2) . ?
C55 C91 1.496(2) . ?
C57 C70 1.400(2) . ?
C57 C58 1.400(2) . ?
C58 C59 1.395(2) . ?
C58 H58 0.9500 . ?
C59 C64 1.396(2) . ?
C59 C60 1.533(2) . ?
C60 C61 1.530(3) . ?
C60 C62 1.537(2) . ?
C60 C63 1.539(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.395(2) . ?
C64 H64 0.9500 . ?
C65 C70 1.401(2) . ?
C65 C66 1.533(2) . ?
C66 C68 1.529(3) . ?
C66 C69 1.529(2) . ?
C66 C67 1.530(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C90 1.384(2) . ?
C77 C78 1.396(2) . ?
C78 C79 1.387(2) . ?
C78 H78 0.9500 . ?
C79 C84 1.403(2) . ?
C79 C80 1.531(2) . ?
C84 C85 1.390(2) . ?
C84 H84 0.9500 . ?
C85 C90 1.397(2) . ?
C85 C86 1.531(2) . ?
C86 C89 1.529(2) . ?
C86 C87 1.534(3) . ?
C86 C88 1.539(3) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90 0.9500 . ?
C91 C92 1.385(2) . ?
C91 C107 1.392(2) . ?
C92 C93 1.395(2) . ?
C92 H92 0.9500 . ?
C93 C98 1.393(3) . ?
C93 C94 1.530(3) . ?
C94 C95B 1.418(7) . ?
C94 C96 1.489(3) . ?
C94 C95 1.524(5) . ?
C94 C96B 1.542(9) . ?
C94 C97 1.560(5) . ?
C94 C97B 1.604(8) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C95B H95D 0.9800 . ?
C95B H95E 0.9800 . ?
C95B H95F 0.9800 . ?
C96B H96D 0.9800 . ?
C96B H96E 0.9800 . ?
C96B H96F 0.9800 . ?
C97B H97D 0.9800 . ?
C97B H97E 0.9800 . ?
C97B H97F 0.9800 . ?
C80 C81 1.531(3) . ?
C80 C83 1.537(3) . ?
C80 C82 1.540(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C98 C99 1.397(2) . ?
C98 H98 0.9500 . ?
C99 C107 1.399(2) . ?
C99 C100 1.533(2) . ?
C100 C105 1.468(5) . ?
C100 C103 1.487(5) . ?
C100 C106 1.551(4) . ?
C100 C101 1.555(4) . ?
C100 C104 1.556(5) . ?
C100 C102 1.558(5) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C105 H10P 0.9800 . ?
C105 H10Q 0.9800 . ?
C105 H10R 0.9800 . ?
C106 H10S 0.9800 . ?
C106 H10T 0.9800 . ?
C106 H10U 0.9800 . ?
C107 H107 0.9500 . ?

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
C2 Sn1 C4 59.67(5) . . ?
C2 Sn1 C1 35.51(5) . . ?
C4 Sn1 C1 62.10(5) . . ?
C2 Sn1 C3 34.78(5) . . ?
C4 Sn1 C3 35.27(5) . . ?
C1 Sn1 C3 59.41(5) . . ?
C2 Sn1 B1 59.75(6) . . ?
C4 Sn1 B1 37.48(6) . . ?
C1 Sn1 B1 37.29(6) . . ?
C3 Sn1 B1 59.49(5) . . ?
C2 C1 B1 106.51(13) . . ?
C2 C1 Si1 124.00(12) . . ?
B1 C1 Si1 128.32(12) . . ?
C2 C1 Sn1 71.79(8) . . ?
B1 C1 Sn1 73.59(9) . . ?
Si1 C1 Sn1 129.23(8) . . ?
C23 Si1 C1 110.33(8) . . ?
C23 Si1 C22 108.20(10) . . ?
C1 Si1 C22 107.25(8) . . ?
C23 Si1 C24 107.98(10) . . ?
C1 Si1 C24 113.83(8) . . ?
C22 Si1 C24 109.12(9) . . ?
C1 B1 C4 104.93(13) . . ?
C1 B1 C5 129.82(14) . . ?
C4 B1 C5 125.25(14) . . ?
C1 B1 Sn1 69.12(8) . . ?
C4 B1 Sn1 68.82(8) . . ?
C5 B1 Sn1 126.48(11) . . ?
C55 Sn2 C53 59.78(5) . . ?
C55 Sn2 C56 35.55(5) . . ?
C53 Sn2 C56 62.36(5) . . ?
C55 Sn2 C54 34.90(5) . . ?
C53 Sn2 C54 35.34(5) . . ?
C56 Sn2 C54 59.67(5) . . ?
C55 Sn2 B2 59.89(5) . . ?
C53 Sn2 B2 37.52(5) . . ?
C56 Sn2 B2 37.55(5) . . ?
C54 Sn2 B2 59.66(5) . . ?
C3 C2 C1 111.13(13) . . ?
C3 C2 C39 124.08(13) . . ?
C1 C2 C39 124.66(13) . . ?
C3 C2 Sn1 74.00(8) . . ?
C1 C2 Sn1 72.70(9) . . ?
C39 C2 Sn1 123.83(10) . . ?
C20 Si2 C21 106.77(9) . . ?
C20 Si2 C19 110.47(9) . . ?
C21 Si2 C19 106.91(9) . . ?
C20 Si2 C4 110.39(8) . . ?
C21 Si2 C4 109.92(8) . . ?
C19 Si2 C4 112.17(8) . . ?
C53 B2 C56 105.21(13) . . ?
C53 B2 C57 125.08(14) . . ?
C56 B2 C57 129.46(14) . . ?
C53 B2 Sn2 69.12(9) . . ?
C56 B2 Sn2 69.29(8) . . ?
C57 B2 Sn2 121.36(11) . . ?
C74 Si4 C76 107.50(9) . . ?
C74 Si4 C75 108.78(9) . . ?
C76 Si4 C75 109.44(9) . . ?
C74 Si4 C56 108.64(8) . . ?
C76 Si4 C56 111.59(8) . . ?
C75 Si4 C56 110.79(8) . . ?
C3 C4 B1 106.71(13) . . ?
C3 C4 Si2 127.20(11) . . ?
B1 C4 Si2 126.05(11) . . ?
C3 C4 Sn1 73.50(8) . . ?
B1 C4 Sn1 73.70(9) . . ?
Si2 C4 Sn1 116.31(7) . . ?
C71 Si3 C72 108.76(9) . . ?
C71 Si3 C53 110.10(8) . . ?
C72 Si3 C53 109.78(8) . . ?
C71 Si3 C73 106.08(8) . . ?
C72 Si3 C73 109.04(9) . . ?
C53 Si3 C73 112.95(8) . . ?
C2 C3 C4 110.30(13) . . ?
C2 C3 C25 122.82(13) . . ?
C4 C3 C25 126.52(13) . . ?
C2 C3 Sn1 71.22(8) . . ?
C4 C3 Sn1 71.23(8) . . ?
C25 C3 Sn1 129.66(10) . . ?
C12 C7 C6 117.76(15) . . ?
C12 C7 C8 122.75(14) . . ?
C6 C7 C8 119.49(15) . . ?
C5 C6 C7 122.57(15) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C5 C18 117.12(14) . . ?
C6 C5 B1 117.84(14) . . ?
C18 C5 B1 124.98(14) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C8 C11 108.50(15) . . ?
C10 C8 C9 107.99(16) . . ?
C11 C8 C9 108.63(15) . . ?
C10 C8 C7 112.49(15) . . ?
C11 C8 C7 109.41(14) . . ?
C9 C8 C7 109.74(14) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 C13 122.11(15) . . ?
C7 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C18 C13 C12 117.84(15) . . ?
C18 C13 C14 120.17(16) . . ?
C12 C13 C14 121.99(15) . . ?
C17B C14 C15B 114.7(9) . . ?
C15 C14 C17 108.9(2) . . ?
C17B C14 C13 115.2(6) . . ?
C15 C14 C13 113.40(18) . . ?
C15B C14 C13 110.8(6) . . ?
C17 C14 C13 108.97(18) . . ?
C15 C14 C16 107.4(2) . . ?
C17 C14 C16 108.8(3) . . ?
C13 C14 C16 109.23(18) . . ?
C17B C14 C16B 106.5(10) . . ?
C15B C14 C16B 104.0(9) . . ?
C13 C14 C16B 104.3(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C15B H15D 109.5 . . ?
C14 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14 C16B H16D 109.5 . . ?
C14 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14 C17B H17D 109.5 . . ?
C14 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C14 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C18 C5 122.58(15) . . ?
C13 C18 H18 118.7 . . ?
C5 C18 H18 118.7 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C38 118.89(14) . . ?
C26 C25 C3 122.07(14) . . ?
C38 C25 C3 118.86(13) . . ?
C25 C26 C27 121.53(15) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C32 118.07(14) . . ?
C26 C27 C28 119.67(14) . . ?
C32 C27 C28 122.12(14) . . ?
C27 C28 C31 112.62(14) . . ?
C27 C28 C29 110.60(14) . . ?
C31 C28 C29 107.69(15) . . ?
C27 C28 C30 107.40(13) . . ?
C31 C28 C30 108.81(15) . . ?
C29 C28 C30 109.69(15) . . ?
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 . . ?
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 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 C33 122.21(14) . . ?
C27 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C38 C33 C32 117.80(14) . . ?
C38 C33 C34 121.23(14) . . ?
C32 C33 C34 120.96(14) . . ?
C35B C34 C37B 111.4(5) . . ?
C36 C34 C37 111.2(4) . . ?
C35B C34 C33 113.3(2) . . ?
C36 C34 C33 111.8(2) . . ?
C37B C34 C33 113.6(5) . . ?
C37 C34 C33 112.4(3) . . ?
C36 C34 C35 108.2(3) . . ?
C37 C34 C35 105.3(3) . . ?
C33 C34 C35 107.61(18) . . ?
C35B C34 C36B 106.3(4) . . ?
C37B C34 C36B 107.2(6) . . ?
C33 C34 C36B 104.3(3) . . ?
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 . . ?
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 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C35B H35D 109.5 . . ?
C34 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C34 C36B H36D 109.5 . . ?
C34 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C34 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C34 C37B H37D 109.5 . . ?
C34 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C34 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C33 C38 C25 121.48(14) . . ?
C33 C38 H38 119.3 . . ?
C25 C38 H38 119.3 . . ?
C40 C39 C52 118.88(14) . . ?
C40 C39 C2 119.11(13) . . ?
C52 C39 C2 122.01(14) . . ?
C39 C40 C41 121.17(14) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C46 C41 C40 118.09(14) . . ?
C46 C41 C42 122.18(14) . . ?
C40 C41 C42 119.73(14) . . ?
C41 C42 C44 109.76(14) . . ?
C41 C42 C45 112.67(14) . . ?
C44 C42 C45 108.28(15) . . ?
C41 C42 C43 108.49(14) . . ?
C44 C42 C43 109.60(15) . . ?
C45 C42 C43 108.00(15) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 C47 122.46(14) . . ?
C41 C46 H46 118.8 . . ?
C47 C46 H46 118.8 . . ?
C52 C47 C46 117.63(14) . . ?
C52 C47 C48 120.21(14) . . ?
C46 C47 C48 122.14(14) . . ?
C50 C48 C47 112.28(13) . . ?
C50 C48 C49 108.45(14) . . ?
C47 C48 C49 108.52(14) . . ?
C50 C48 C51 107.42(14) . . ?
C47 C48 C51 110.20(13) . . ?
C49 C48 C51 109.94(15) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 C39 121.76(14) . . ?
C47 C52 H52 119.1 . . ?
C39 C52 H52 119.1 . . ?
C54 C53 B2 106.43(13) . . ?
C54 C53 Si3 125.21(11) . . ?
B2 C53 Si3 128.32(11) . . ?
C54 C53 Sn2 72.69(9) . . ?
B2 C53 Sn2 73.35(9) . . ?
Si3 C53 Sn2 117.41(7) . . ?
C55 C54 C53 110.92(13) . . ?
C55 C54 C77 122.19(14) . . ?
C53 C54 C77 126.80(14) . . ?
C55 C54 Sn2 71.97(8) . . ?
C53 C54 Sn2 71.97(8) . . ?
C77 C54 Sn2 125.72(10) . . ?
C54 C55 C56 111.03(13) . . ?
C54 C55 C91 121.95(13) . . ?
C56 C55 C91 126.88(14) . . ?
C54 C55 Sn2 73.13(9) . . ?
C56 C55 Sn2 72.62(8) . . ?
C91 C55 Sn2 124.76(10) . . ?
C55 C56 B2 106.12(13) . . ?
C55 C56 Si4 124.09(11) . . ?
B2 C56 Si4 129.40(11) . . ?
C55 C56 Sn2 71.83(8) . . ?
B2 C56 Sn2 73.17(9) . . ?
Si4 C56 Sn2 125.39(8) . . ?
C70 C57 C58 117.35(14) . . ?
C70 C57 B2 120.67(14) . . ?
C58 C57 B2 121.76(14) . . ?
C59 C58 C57 122.39(15) . . ?
C59 C58 H58 118.8 . . ?
C57 C58 H58 118.8 . . ?
C58 C59 C64 117.82(14) . . ?
C58 C59 C60 122.36(15) . . ?
C64 C59 C60 119.80(14) . . ?
C61 C60 C59 112.39(14) . . ?
C61 C60 C62 107.89(15) . . ?
C59 C60 C62 109.49(14) . . ?
C61 C60 C63 108.47(15) . . ?
C59 C60 C63 109.30(14) . . ?
C62 C60 C63 109.25(15) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C59 122.41(14) . . ?
C65 C64 H64 118.8 . . ?
C59 C64 H64 118.8 . . ?
C64 C65 C70 117.55(14) . . ?
C64 C65 C66 120.41(14) . . ?
C70 C65 C66 121.84(14) . . ?
C68 C66 C69 108.90(17) . . ?
C68 C66 C67 108.27(16) . . ?
C69 C66 C67 107.32(15) . . ?
C68 C66 C65 108.16(14) . . ?
C69 C66 C65 112.21(14) . . ?
C67 C66 C65 111.89(14) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C57 C70 C65 122.44(14) . . ?
C57 C70 H70 118.8 . . ?
C65 C70 H70 118.8 . . ?
Si3 C71 H71A 109.5 . . ?
Si3 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si3 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si3 C72 H72A 109.5 . . ?
Si3 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si3 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si3 C73 H73A 109.5 . . ?
Si3 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
Si3 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si4 C74 H74A 109.5 . . ?
Si4 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
Si4 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Si4 C75 H75A 109.5 . . ?
Si4 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Si4 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Si4 C76 H76A 109.5 . . ?
Si4 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Si4 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C90 C77 C78 119.54(14) . . ?
C90 C77 C54 121.56(14) . . ?
C78 C77 C54 118.83(14) . . ?
C79 C78 C77 120.85(15) . . ?
C79 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C78 C79 C84 118.22(15) . . ?
C78 C79 C80 122.27(15) . . ?
C84 C79 C80 119.47(14) . . ?
C85 C84 C79 122.17(15) . . ?
C85 C84 H84 118.9 . . ?
C79 C84 H84 118.9 . . ?
C84 C85 C90 117.85(15) . . ?
C84 C85 C86 123.64(15) . . ?
C90 C85 C86 118.50(15) . . ?
C89 C86 C85 112.54(15) . . ?
C89 C86 C87 108.25(17) . . ?
C85 C86 C87 109.45(17) . . ?
C89 C86 C88 108.02(17) . . ?
C85 C86 C88 108.88(16) . . ?
C87 C86 C88 109.7(2) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C77 C90 C85 121.33(15) . . ?
C77 C90 H90 119.3 . . ?
C85 C90 H90 119.3 . . ?
C92 C91 C107 119.51(15) . . ?
C92 C91 C55 118.56(14) . . ?
C107 C91 C55 121.92(14) . . ?
C91 C92 C93 121.41(15) . . ?
C91 C92 H92 119.3 . . ?
C93 C92 H92 119.3 . . ?
C98 C93 C92 117.89(16) . . ?
C98 C93 C94 122.02(16) . . ?
C92 C93 C94 120.08(16) . . ?
C96 C94 C95 108.9(3) . . ?
C95B C94 C93 117.0(4) . . ?
C96 C94 C93 114.9(2) . . ?
C95 C94 C93 109.9(2) . . ?
C95B C94 C96B 116.2(7) . . ?
C93 C94 C96B 106.9(4) . . ?
C96 C94 C97 108.1(3) . . ?
C95 C94 C97 108.0(4) . . ?
C93 C94 C97 106.8(2) . . ?
C95B C94 C97B 106.5(7) . . ?
C93 C94 C97B 108.0(4) . . ?
C96B C94 C97B 100.7(6) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C95B H95D 109.5 . . ?
C94 C95B H95E 109.5 . . ?
H95D C95B H95E 109.5 . . ?
C94 C95B H95F 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?
C94 C96B H96D 109.5 . . ?
C94 C96B H96E 109.5 . . ?
H96D C96B H96E 109.5 . . ?
C94 C96B H96F 109.5 . . ?
H96D C96B H96F 109.5 . . ?
H96E C96B H96F 109.5 . . ?
C94 C97B H97D 109.5 . . ?
C94 C97B H97E 109.5 . . ?
H97D C97B H97E 109.5 . . ?
C94 C97B H97F 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
C81 C80 C79 112.68(15) . . ?
C81 C80 C83 107.93(17) . . ?
C79 C80 C83 109.81(16) . . ?
C81 C80 C82 108.43(18) . . ?
C79 C80 C82 108.25(15) . . ?
C83 C80 C82 109.71(16) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C93 C98 C99 122.35(16) . . ?
C93 C98 H98 118.8 . . ?
C99 C98 H98 118.8 . . ?
C98 C99 C107 117.90(16) . . ?
C98 C99 C100 121.35(15) . . ?
C107 C99 C100 120.76(15) . . ?
C105 C100 C99 109.8(2) . . ?
C103 C100 C99 109.6(2) . . ?
C105 C100 C106 109.3(3) . . ?
C99 C100 C106 111.7(2) . . ?
C103 C100 C101 109.4(3) . . ?
C99 C100 C101 113.1(2) . . ?
C105 C100 C104 111.2(3) . . ?
C99 C100 C104 107.7(2) . . ?
C106 C100 C104 107.1(3) . . ?
C103 C100 C102 110.2(3) . . ?
C99 C100 C102 109.9(2) . . ?
C101 C100 C102 104.5(3) . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C100 C102 H10G 109.5 . . ?
C100 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C100 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C100 C103 H10J 109.5 . . ?
C100 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C100 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
C100 C104 H10M 109.5 . . ?
C100 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C100 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
C100 C105 H10P 109.5 . . ?
C100 C105 H10Q 109.5 . . ?
H10P C105 H10Q 109.5 . . ?
C100 C105 H10R 109.5 . . ?
H10P C105 H10R 109.5 . . ?
H10Q C105 H10R 109.5 . . ?
C100 C106 H10S 109.5 . . ?
C100 C106 H10T 109.5 . . ?
H10S C106 H10T 109.5 . . ?
C100 C106 H10U 109.5 . . ?
H10S C106 H10U 109.5 . . ?
H10T C106 H10U 109.5 . . ?
C91 C107 C99 120.95(15) . . ?
C91 C107 H107 119.5 . . ?
C99 C107 H107 119.5 . . ?

####################################################################### 
# 
# 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_TH401std
_database_code_depnum_ccdc_archive 'CCDC 2119907'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;RWTH Aachen University
Germany
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V86 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C55 H88 B Ge Si2'
_chemical_formula_moiety         ?
_chemical_formula_weight         888.83
_chemical_melting_point          ?
_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                   13.6558(16)
_cell_length_b                   15.5207(18)
_cell_length_c                   26.337(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.937(2)
_cell_angle_gamma                90
_cell_volume                     5498.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9746
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      29.08
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.942
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           0.99
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            163225
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_theta_min         1.529
_diffrn_reflns_theta_max         29.578
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15429
_reflns_number_gt                12983
_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       "'Bruker Apex II'"
_computing_cell_refinement       "'Bruker SAINT'"
_computing_data_reduction        "'Bruker SAINT'"
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP (L. J. Farrugia, 2012)'
_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)+(0.0374P)²+2.4825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15429
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Si Si 0.0817 0.0704 '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'

_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_
_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 0.52950(2) 0.45157(2) 0.74836(2) 0.01274(4) Uani 1 1 d . . . . .
Si1 Si 0.68596(3) 0.33571(2) 0.85561(2) 0.01476(7) Uani 1 1 d . . . . .
C1 C 0.59867(9) 0.33899(8) 0.79196(4) 0.0121(2) Uani 1 1 d . . . . .
B1 B 0.48384(10) 0.32481(9) 0.78054(5) 0.0121(2) Uani 1 1 d . . . . .
Si2 Si 0.32805(2) 0.33354(2) 0.67975(2) 0.01296(7) Uani 1 1 d . . . . .
C2 C 0.63138(8) 0.34440(7) 0.74211(4) 0.0112(2) Uani 1 1 d . . . . .
C3 C 0.54807(8) 0.33802(7) 0.70059(4) 0.0108(2) Uani 1 1 d . . . . .
C4 C 0.45527(8) 0.32997(7) 0.72068(5) 0.0116(2) Uani 1 1 d . . . . .
C7 C 0.80251(11) 0.27667(12) 0.84908(6) 0.0303(3) Uani 1 1 d . . . . .
H7A H 0.785460 0.220427 0.833065 0.045 Uiso 1 1 calc R U . . .
H7B H 0.842952 0.268416 0.883268 0.045 Uiso 1 1 calc R U . . .
H7C H 0.840199 0.310237 0.827497 0.045 Uiso 1 1 calc R U . . .
C6 C 0.71828(13) 0.44583(10) 0.88266(6) 0.0309(3) Uani 1 1 d . . . . .
H6A H 0.754103 0.477703 0.859461 0.046 Uiso 1 1 calc R U . . .
H6B H 0.760434 0.440556 0.916619 0.046 Uiso 1 1 calc R U . . .
H6C H 0.657190 0.476799 0.886034 0.046 Uiso 1 1 calc R U . . .
C5 C 0.62617(11) 0.27478(11) 0.90308(6) 0.0276(3) Uani 1 1 d . . . . .
H5A H 0.570662 0.308419 0.911825 0.041 Uiso 1 1 calc R U . . .
H5B H 0.675087 0.264357 0.934346 0.041 Uiso 1 1 calc R U . . .
H5C H 0.601352 0.219555 0.888036 0.041 Uiso 1 1 calc R U . . .
C8 C 0.23791(9) 0.38859(9) 0.71538(5) 0.0186(2) Uani 1 1 d . . . . .
H8A H 0.178923 0.406204 0.690890 0.028 Uiso 1 1 calc R U . . .
H8B H 0.269495 0.439520 0.733156 0.028 Uiso 1 1 calc R U . . .
H8C H 0.218255 0.348768 0.740702 0.028 Uiso 1 1 calc R U . . .
C9 C 0.32469(10) 0.39516(10) 0.61831(5) 0.0228(3) Uani 1 1 d . . . . .
H9A H 0.360304 0.362797 0.595228 0.034 Uiso 1 1 calc R U . . .
H9B H 0.356535 0.451367 0.625942 0.034 Uiso 1 1 calc R U . . .
H9C H 0.255465 0.403549 0.601612 0.034 Uiso 1 1 calc R U . . .
C11 C 0.73464(8) 0.35708(8) 0.73209(4) 0.0114(2) Uani 1 1 d . . . . .
C10 C 0.28683(10) 0.22022(9) 0.66289(5) 0.0195(3) Uani 1 1 d . . . . .
H10A H 0.221656 0.221131 0.640429 0.029 Uiso 1 1 calc R U . . .
H10B H 0.282054 0.188339 0.694488 0.029 Uiso 1 1 calc R U . . .
H10C H 0.335244 0.191994 0.644936 0.029 Uiso 1 1 calc R U . . .
C12 C 0.78858(9) 0.43203(8) 0.74789(5) 0.0130(2) Uani 1 1 d . . . . .
H12 H 0.760376 0.474398 0.767047 0.016 Uiso 1 1 calc R U . . .
C13 C 0.88282(9) 0.44540(8) 0.73597(5) 0.0132(2) Uani 1 1 d . . . . .
C14 C 0.92206(9) 0.38165(8) 0.70744(5) 0.0139(2) Uani 1 1 d . . . . .
H14 H 0.986687 0.389665 0.699451 0.017 Uiso 1 1 calc R U . . .
C16 C 0.77553(8) 0.29544(8) 0.70370(4) 0.0122(2) Uani 1 1 d . . . . .
H16 H 0.739014 0.244532 0.693137 0.015 Uiso 1 1 calc R U . . .
C15 C 0.86974(9) 0.30700(8) 0.69037(5) 0.0126(2) Uani 1 1 d . . . . .
C17 C 0.94364(9) 0.52680(8) 0.75311(5) 0.0175(2) Uani 1 1 d . . . . .
C18 C 0.88144(11) 0.59687(9) 0.77327(7) 0.0273(3) Uani 1 1 d . . . . .
H18A H 0.922147 0.648612 0.781658 0.041 Uiso 1 1 calc R U . . .
H18B H 0.858339 0.576095 0.804303 0.041 Uiso 1 1 calc R U . . .
H18C H 0.823992 0.610774 0.746760 0.041 Uiso 1 1 calc R U . . .
C19 C 1.03011(12) 0.50221(11) 0.79594(7) 0.0362(4) Uani 1 1 d . . . . .
H19A H 1.071530 0.458619 0.782998 0.054 Uiso 1 1 calc R U . . .
H19B H 1.003751 0.478861 0.825428 0.054 Uiso 1 1 calc R U . . .
H19C H 1.070293 0.553431 0.806762 0.054 Uiso 1 1 calc R U . . .
C20 C 0.98574(13) 0.56594(10) 0.70760(7) 0.0321(4) Uani 1 1 d . . . . .
H20A H 1.031817 0.524977 0.695971 0.048 Uiso 1 1 calc R U . . .
H20B H 1.021094 0.619483 0.718685 0.048 Uiso 1 1 calc R U . . .
H20C H 0.931083 0.578237 0.679197 0.048 Uiso 1 1 calc R U . . .
C21 C 0.90855(9) 0.23918(8) 0.65647(5) 0.0154(2) Uani 1 1 d . . . . .
C22 C 1.00861(11) 0.26427(10) 0.64230(7) 0.0288(3) Uani 1 1 d . . . . .
H22A H 1.029925 0.219548 0.620302 0.043 Uiso 1 1 calc R U . . .
H22B H 1.058194 0.270102 0.673785 0.043 Uiso 1 1 calc R U . . .
H22C H 1.001901 0.319249 0.623727 0.043 Uiso 1 1 calc R U . . .
C23 C 0.83342(11) 0.22759(10) 0.60631(5) 0.0250(3) Uani 1 1 d . . . . .
H23A H 0.825107 0.282384 0.587573 0.038 Uiso 1 1 calc R U . . .
H23B H 0.769289 0.209239 0.614539 0.038 Uiso 1 1 calc R U . . .
H23C H 0.857948 0.183750 0.584837 0.038 Uiso 1 1 calc R U . . .
C24 C 0.92107(11) 0.15283(9) 0.68541(6) 0.0247(3) Uani 1 1 d . . . . .
H24A H 0.856558 0.133947 0.692872 0.037 Uiso 1 1 calc R U . . .
H24B H 0.967901 0.159949 0.717793 0.037 Uiso 1 1 calc R U . . .
H24C H 0.946739 0.109521 0.664012 0.037 Uiso 1 1 calc R U . . .
C25 C 0.56075(8) 0.34128(8) 0.64555(4) 0.0120(2) Uani 1 1 d . . . . .
C26 C 0.60513(9) 0.41190(8) 0.62608(5) 0.0132(2) Uani 1 1 d . . . . .
H26 H 0.622551 0.460689 0.647518 0.016 Uiso 1 1 calc R U . . .
C27 C 0.62457(9) 0.41261(8) 0.57581(5) 0.0132(2) Uani 1 1 d . . . . .
C28 C 0.59614(9) 0.34066(8) 0.54483(5) 0.0139(2) Uani 1 1 d . . . . .
H28 H 0.608565 0.340354 0.510434 0.017 Uiso 1 1 calc R U . . .
C29 C 0.54993(9) 0.26897(8) 0.56281(5) 0.0133(2) Uani 1 1 d . . . . .
C30 C 0.53338(9) 0.27035(8) 0.61379(5) 0.0130(2) Uani 1 1 d . . . . .
H30 H 0.502979 0.222135 0.626966 0.016 Uiso 1 1 calc R U . . .
C31 C 0.67714(9) 0.49130(8) 0.55761(5) 0.0163(2) Uani 1 1 d . . . . .
C32 C 0.77579(10) 0.50627(10) 0.59456(5) 0.0237(3) Uani 1 1 d . . . . .
H32A H 0.817728 0.454911 0.595180 0.036 Uiso 1 1 calc R U . . .
H32B H 0.762347 0.517586 0.629315 0.036 Uiso 1 1 calc R U . . .
H32C H 0.810192 0.555857 0.582739 0.036 Uiso 1 1 calc R U . . .
C33 C 0.70059(12) 0.47950(10) 0.50341(5) 0.0273(3) Uani 1 1 d . . . . .
H33A H 0.638418 0.474006 0.478718 0.041 Uiso 1 1 calc R U . . .
H33B H 0.740640 0.427337 0.502366 0.041 Uiso 1 1 calc R U . . .
H33C H 0.737765 0.529573 0.494353 0.041 Uiso 1 1 calc R U . . .
C34 C 0.61110(12) 0.57116(9) 0.55803(7) 0.0294(3) Uani 1 1 d . . . . .
H34A H 0.645893 0.621845 0.547848 0.044 Uiso 1 1 calc R U . . .
H34B H 0.596321 0.579801 0.592782 0.044 Uiso 1 1 calc R U . . .
H34C H 0.548904 0.562847 0.533713 0.044 Uiso 1 1 calc R U . . .
C35 C 0.51536(10) 0.19082(8) 0.52869(5) 0.0178(2) Uani 1 1 d . . . . .
C36 C 0.55641(15) 0.10739(10) 0.55562(6) 0.0353(4) Uani 1 1 d . . . . .
H36A H 0.533878 0.057976 0.533497 0.053 Uiso 1 1 calc R U . . .
H36B H 0.532315 0.101586 0.588413 0.053 Uiso 1 1 calc R U . . .
H36C H 0.629229 0.109346 0.562135 0.053 Uiso 1 1 calc R U . . .
C37 C 0.54914(12) 0.19536(10) 0.47619(5) 0.0258(3) Uani 1 1 d . . . . .
H37A H 0.525544 0.144220 0.455880 0.039 Uiso 1 1 calc R U . . .
H37B H 0.621898 0.197564 0.481304 0.039 Uiso 1 1 calc R U . . .
H37C H 0.521559 0.247198 0.457815 0.039 Uiso 1 1 calc R U . . .
C38 C 0.40111(11) 0.18855(10) 0.51895(6) 0.0270(3) Uani 1 1 d . . . . .
H38A H 0.375166 0.241528 0.501326 0.041 Uiso 1 1 calc R U . . .
H38B H 0.377509 0.183983 0.551942 0.041 Uiso 1 1 calc R U . . .
H38C H 0.377820 0.138689 0.497382 0.041 Uiso 1 1 calc R U . . .
C39 C 0.40711(9) 0.32307(8) 0.81897(4) 0.0125(2) Uani 1 1 d . . . . .
C40 C 0.40469(9) 0.38852(8) 0.85548(5) 0.0139(2) Uani 1 1 d . . . . .
H40 H 0.454884 0.431570 0.859357 0.017 Uiso 1 1 calc R U . . .
C41 C 0.33128(9) 0.39280(8) 0.88634(5) 0.0139(2) Uani 1 1 d . . . . .
C42 C 0.25797(9) 0.32893(8) 0.87951(5) 0.0149(2) Uani 1 1 d . . . . .
H42 H 0.206961 0.331122 0.899865 0.018 Uiso 1 1 calc R U . . .
C43 C 0.25682(9) 0.26202(8) 0.84393(5) 0.0138(2) Uani 1 1 d . . . . .
C44 C 0.33278(9) 0.26002(8) 0.81455(5) 0.0133(2) Uani 1 1 d . . . . .
H44 H 0.334036 0.214246 0.790723 0.016 Uiso 1 1 calc R U . . .
C45 C 0.32877(10) 0.46327(8) 0.92688(5) 0.0182(2) Uani 1 1 d . . . . .
C46 C 0.34912(14) 0.42171(11) 0.98073(6) 0.0350(4) Uani 1 1 d . . . . .
H46A H 0.299086 0.377243 0.982957 0.053 Uiso 1 1 calc R U . . .
H46B H 0.345822 0.465895 1.006965 0.053 Uiso 1 1 calc R U . . .
H46C H 0.415417 0.395522 0.986566 0.053 Uiso 1 1 calc R U . . .
C47 C 0.40551(13) 0.53400(11) 0.92412(7) 0.0384(4) Uani 1 1 d . . . . .
H47A H 0.393340 0.560164 0.889742 0.058 Uiso 1 1 calc R U . . .
H47B H 0.472419 0.509027 0.930773 0.058 Uiso 1 1 calc R U . . .
H47C H 0.400001 0.578158 0.950073 0.058 Uiso 1 1 calc R U . . .
C48 C 0.22598(11) 0.50548(10) 0.91951(7) 0.0301(3) Uani 1 1 d . . . . .
H48A H 0.210605 0.530667 0.884927 0.045 Uiso 1 1 calc R U . . .
H48B H 0.225654 0.550843 0.945365 0.045 Uiso 1 1 calc R U . . .
H48C H 0.175875 0.461966 0.923515 0.045 Uiso 1 1 calc R U . . .
C49 C 0.17189(9) 0.19612(8) 0.83767(5) 0.0163(2) Uani 1 1 d . . . . .
C50 C 0.18097(11) 0.12884(9) 0.79638(6) 0.0247(3) Uani 1 1 d . . . . .
H50A H 0.177851 0.157434 0.762965 0.037 Uiso 1 1 calc R U . . .
H50B H 0.126298 0.087376 0.794331 0.037 Uiso 1 1 calc R U . . .
H50C H 0.244569 0.098552 0.805364 0.037 Uiso 1 1 calc R U . . .
C51 C 0.07170(10) 0.24309(10) 0.82265(6) 0.0248(3) Uani 1 1 d . . . . .
H51A H 0.070798 0.274085 0.790153 0.037 Uiso 1 1 calc R U . . .
H51B H 0.063081 0.284139 0.849808 0.037 Uiso 1 1 calc R U . . .
H51C H 0.017472 0.200933 0.818428 0.037 Uiso 1 1 calc R U . . .
C52 C 0.17240(11) 0.14875(9) 0.88904(6) 0.0237(3) Uani 1 1 d . . . . .
H52A H 0.114850 0.110158 0.885788 0.036 Uiso 1 1 calc R U . . .
H52B H 0.168994 0.190912 0.916378 0.036 Uiso 1 1 calc R U . . .
H52C H 0.233669 0.115007 0.897666 0.036 Uiso 1 1 calc R U . . .
C100 C 0.43547(15) 0.19434(13) 0.97248(8) 0.0471(5) Uani 1 1 d . . . . .
H10D H 0.416638 0.227604 0.940663 0.071 Uiso 1 1 calc R U . . .
H10E H 0.495369 0.219422 0.993009 0.071 Uiso 1 1 calc R U . . .
H10F H 0.381084 0.195802 0.992358 0.071 Uiso 1 1 calc R U . . .
C101 C 0.45604(14) 0.10191(13) 0.95919(8) 0.0421(4) Uani 1 1 d . . . . .
H10G H 0.505979 0.101431 0.936049 0.051 Uiso 1 1 calc R U . . .
H10H H 0.394130 0.076057 0.940203 0.051 Uiso 1 1 calc R U . . .
C102 C 0.49377(13) 0.04701(12) 1.00612(7) 0.0380(4) Uani 1 1 d . . . . .
H10I H 0.558635 0.070060 1.023369 0.046 Uiso 1 1 calc R U . . .
H10J H 0.446690 0.051832 1.030664 0.046 Uiso 1 1 calc R U . . .


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 C2 2.1927(12) . ?
Ge1 C3 2.2052(11) . ?
Ge1 C4 2.2058(12) . ?
Ge1 C1 2.2113(12) . ?
Ge1 B1 2.2717(14) . ?
Si1 C5 1.8646(15) . ?
Si1 C7 1.8700(15) . ?
Si1 C6 1.8748(15) . ?
Si1 C1 1.8825(12) . ?
C1 C2 1.4602(16) . ?
C1 B1 1.5605(17) . ?
B1 C4 1.5594(18) . ?
B1 C39 1.5776(17) . ?
Si2 C9 1.8735(14) . ?
Si2 C10 1.8766(14) . ?
Si2 C8 1.8773(13) . ?
Si2 C4 1.8806(12) . ?
C2 C3 1.4390(16) . ?
C2 C11 1.4917(16) . ?
C3 C4 1.4604(16) . ?
C3 C25 1.4903(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C16 1.3892(16) . ?
C11 C12 1.4011(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C13 1.3918(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.4036(17) . ?
C13 C17 1.5363(17) . ?
C14 C15 1.3944(17) . ?
C14 H14 0.9500 . ?
C16 C15 1.4023(16) . ?
C16 H16 0.9500 . ?
C15 C21 1.5326(17) . ?
C17 C18 1.5302(19) . ?
C17 C19 1.534(2) . ?
C17 C20 1.541(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.5278(18) . ?
C21 C24 1.5366(19) . ?
C21 C23 1.5371(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.3924(16) . ?
C25 C30 1.3941(16) . ?
C26 C27 1.3946(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.3979(17) . ?
C27 C31 1.5347(17) . ?
C28 C29 1.4014(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.3995(16) . ?
C29 C35 1.5347(17) . ?
C30 H30 0.9500 . ?
C31 C33 1.5271(19) . ?
C31 C34 1.534(2) . ?
C31 C32 1.5373(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.5329(18) . ?
C35 C36 1.535(2) . ?
C35 C38 1.537(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C44 1.4003(17) . ?
C39 C40 1.4030(17) . ?
C40 C41 1.3969(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.3982(17) . ?
C41 C45 1.5331(17) . ?
C42 C43 1.3972(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.3974(16) . ?
C43 C49 1.5338(17) . ?
C44 H44 0.9500 . ?
C45 C47 1.528(2) . ?
C45 C48 1.531(2) . ?
C45 C46 1.539(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.5281(18) . ?
C49 C52 1.5386(19) . ?
C49 C51 1.5405(19) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C100 C101 1.514(3) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 C102 1.516(2) . ?
C101 H10G 0.9900 . ?
C101 H10H 0.9900 . ?
C102 C102 1.510(4) 3_657 ?
C102 H10I 0.9900 . ?
C102 H10J 0.9900 . ?

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
C2 Ge1 C3 38.20(4) . . ?
C2 Ge1 C4 65.64(4) . . ?
C3 Ge1 C4 38.67(4) . . ?
C2 Ge1 C1 38.72(4) . . ?
C3 Ge1 C1 65.41(4) . . ?
C4 Ge1 C1 68.05(4) . . ?
C2 Ge1 B1 65.77(5) . . ?
C3 Ge1 B1 65.59(5) . . ?
C4 Ge1 B1 40.73(5) . . ?
C1 Ge1 B1 40.71(4) . . ?
C5 Si1 C7 106.93(7) . . ?
C5 Si1 C6 108.01(8) . . ?
C7 Si1 C6 109.47(8) . . ?
C5 Si1 C1 109.12(6) . . ?
C7 Si1 C1 110.46(6) . . ?
C6 Si1 C1 112.65(6) . . ?
C2 C1 B1 106.74(10) . . ?
C2 C1 Si1 123.86(8) . . ?
B1 C1 Si1 128.95(9) . . ?
C2 C1 Ge1 69.95(6) . . ?
B1 C1 Ge1 71.73(7) . . ?
Si1 C1 Ge1 129.19(6) . . ?
C4 B1 C1 104.79(10) . . ?
C4 B1 C39 124.85(10) . . ?
C1 B1 C39 129.45(11) . . ?
C4 B1 Ge1 67.36(6) . . ?
C1 B1 Ge1 67.56(6) . . ?
C39 B1 Ge1 120.64(8) . . ?
C9 Si2 C10 108.20(7) . . ?
C9 Si2 C8 106.20(6) . . ?
C10 Si2 C8 110.43(6) . . ?
C9 Si2 C4 113.12(6) . . ?
C10 Si2 C4 108.53(6) . . ?
C8 Si2 C4 110.33(6) . . ?
C3 C2 C1 110.78(10) . . ?
C3 C2 C11 121.47(10) . . ?
C1 C2 C11 127.73(10) . . ?
C3 C2 Ge1 71.37(6) . . ?
C1 C2 Ge1 71.33(6) . . ?
C11 C2 Ge1 123.00(8) . . ?
C2 C3 C4 110.63(10) . . ?
C2 C3 C25 121.84(10) . . ?
C4 C3 C25 127.53(10) . . ?
C2 C3 Ge1 70.43(6) . . ?
C4 C3 Ge1 70.69(6) . . ?
C25 C3 Ge1 124.88(8) . . ?
C3 C4 B1 106.82(10) . . ?
C3 C4 Si2 124.29(9) . . ?
B1 C4 Si2 128.77(8) . . ?
C3 C4 Ge1 70.64(6) . . ?
B1 C4 Ge1 71.91(7) . . ?
Si2 C4 Ge1 119.38(6) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C11 C12 119.47(11) . . ?
C16 C11 C2 118.98(10) . . ?
C12 C11 C2 121.43(10) . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C12 C11 121.07(11) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 117.97(11) . . ?
C12 C13 C17 122.03(11) . . ?
C14 C13 C17 120.00(11) . . ?
C15 C14 C13 122.45(11) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C11 C16 C15 121.20(11) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C14 C15 C16 117.83(11) . . ?
C14 C15 C21 123.30(11) . . ?
C16 C15 C21 118.84(11) . . ?
C18 C17 C19 108.95(12) . . ?
C18 C17 C13 112.46(11) . . ?
C19 C17 C13 108.66(11) . . ?
C18 C17 C20 107.08(12) . . ?
C19 C17 C20 109.08(13) . . ?
C13 C17 C20 110.54(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C15 112.40(11) . . ?
C22 C21 C24 108.41(11) . . ?
C15 C21 C24 109.28(11) . . ?
C22 C21 C23 108.20(12) . . ?
C15 C21 C23 109.54(10) . . ?
C24 C21 C23 108.95(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.30(11) . . ?
C26 C25 C3 121.07(11) . . ?
C30 C25 C3 119.52(10) . . ?
C25 C26 C27 121.48(11) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 117.94(11) . . ?
C26 C27 C31 118.60(11) . . ?
C28 C27 C31 123.46(11) . . ?
C27 C28 C29 122.21(11) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 117.95(11) . . ?
C30 C29 C35 119.31(11) . . ?
C28 C29 C35 122.73(11) . . ?
C25 C30 C29 121.11(11) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C33 C31 C34 108.78(12) . . ?
C33 C31 C27 112.41(11) . . ?
C34 C31 C27 109.48(11) . . ?
C33 C31 C32 107.92(11) . . ?
C34 C31 C32 108.99(12) . . ?
C27 C31 C32 109.19(10) . . ?
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 . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C29 112.45(11) . . ?
C37 C35 C36 108.23(12) . . ?
C29 C35 C36 110.20(11) . . ?
C37 C35 C38 107.77(11) . . ?
C29 C35 C38 108.46(11) . . ?
C36 C35 C38 109.69(13) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C44 C39 C40 117.42(11) . . ?
C44 C39 B1 120.71(11) . . ?
C40 C39 B1 121.61(11) . . ?
C41 C40 C39 122.50(11) . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
C40 C41 C42 117.47(11) . . ?
C40 C41 C45 122.94(11) . . ?
C42 C41 C45 119.59(11) . . ?
C43 C42 C41 122.56(11) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C42 C43 C44 117.67(11) . . ?
C42 C43 C49 119.24(10) . . ?
C44 C43 C49 123.06(11) . . ?
C43 C44 C39 122.35(11) . . ?
C43 C44 H44 118.8 . . ?
C39 C44 H44 118.8 . . ?
C47 C45 C48 107.93(13) . . ?
C47 C45 C41 112.42(11) . . ?
C48 C45 C41 110.32(11) . . ?
C47 C45 C46 109.19(13) . . ?
C48 C45 C46 108.19(12) . . ?
C41 C45 C46 108.70(11) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C43 112.30(10) . . ?
C50 C49 C52 108.09(11) . . ?
C43 C49 C52 109.61(11) . . ?
C50 C49 C51 108.55(12) . . ?
C43 C49 C51 109.49(11) . . ?
C52 C49 C51 108.73(11) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C101 C100 H10D 109.5 . . ?
C101 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C101 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C100 C101 C102 113.24(18) . . ?
C100 C101 H10G 108.9 . . ?
C102 C101 H10G 108.9 . . ?
C100 C101 H10H 108.9 . . ?
C102 C101 H10H 108.9 . . ?
H10G C101 H10H 107.7 . . ?
C102 C102 C101 113.8(2) 3_657 . ?
C102 C102 H10I 108.8 3_657 . ?
C101 C102 H10I 108.8 . . ?
C102 C102 H10J 108.8 3_657 . ?
C101 C102 H10J 108.8 . . ?
H10I C102 H10J 107.7 . . ?

