# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_pbca_final_a
_database_code_depnum_ccdc_archive 'CCDC 2233795'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;Universitaet Stuttgart
Germany
;
_audit_update_record             
;
2023-01-01 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C27 H39 B Si2'
_chemical_formula_moiety         ?
_chemical_formula_weight         430.57
_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                   20.340(5)
_cell_length_b                   11.791(3)
_cell_length_c                   22.744(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5455(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9709
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      29.01
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.667
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.196
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.912
_shelx_estimated_absorpt_T_max   0.973
_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 600'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_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            152308
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_theta_min         1.791
_diffrn_reflns_theta_max         29.264
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_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             7412
_reflns_number_gt                6302
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0562P)²+2.2800P] 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         7412
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.049
_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'

_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
Si1 Si 0.74430(2) 0.20519(3) 0.28339(2) 0.01870(8) Uani 1 1 d . . . . .
C1 C 0.65513(7) 0.34214(13) 0.16090(5) 0.0317(3) Uani 1 1 d . . . . .
H1A H 0.633417 0.399100 0.136255 0.047 Uiso 1 1 calc R U . . .
H1B H 0.638198 0.266672 0.151072 0.047 Uiso 1 1 calc R U . . .
H1C H 0.702651 0.344324 0.153886 0.047 Uiso 1 1 calc R U . . .
B1 B 0.64101(6) 0.36811(11) 0.22693(5) 0.0180(2) Uani 1 1 d . . . . .
Si2 Si 0.52939(2) 0.54084(3) 0.20778(2) 0.01961(9) Uani 1 1 d . . . . .
C2 C 0.67597(5) 0.31074(9) 0.28217(5) 0.0159(2) Uani 1 1 d . . . . .
C3 C 0.64131(5) 0.34869(9) 0.32920(5) 0.01462(19) Uani 1 1 d . . . . .
C4 C 0.58629(5) 0.43101(9) 0.31129(5) 0.0157(2) Uani 1 1 d . . . . .
C5 C 0.58513(5) 0.44904(9) 0.25233(5) 0.0171(2) Uani 1 1 d . . . . .
C8 C 0.74222(8) 0.11601(13) 0.21537(6) 0.0359(3) Uani 1 1 d . . . . .
H8A H 0.752756 0.163116 0.181146 0.054 Uiso 1 1 calc R U . . .
H8B H 0.698231 0.083406 0.210568 0.054 Uiso 1 1 calc R U . . .
H8C H 0.774591 0.054799 0.218784 0.054 Uiso 1 1 calc R U . . .
C7 C 0.82430(7) 0.28110(13) 0.28795(8) 0.0391(4) Uani 1 1 d . . . . .
H7A H 0.860218 0.225748 0.289150 0.059 Uiso 1 1 calc R U . . .
H7B H 0.825309 0.327525 0.323681 0.059 Uiso 1 1 calc R U . . .
H7C H 0.829524 0.330011 0.253430 0.059 Uiso 1 1 calc R U . . .
C6 C 0.73898(8) 0.10091(12) 0.34517(6) 0.0353(3) Uani 1 1 d . . . . .
H6A H 0.695274 0.065937 0.345415 0.053 Uiso 1 1 calc R U . . .
H6B H 0.746401 0.140113 0.382585 0.053 Uiso 1 1 calc R U . . .
H6C H 0.772477 0.042046 0.339894 0.053 Uiso 1 1 calc R U . . .
C9 C 0.57961(7) 0.62619(12) 0.15441(6) 0.0293(3) Uani 1 1 d . . . . .
H9A H 0.605402 0.574913 0.129549 0.044 Uiso 1 1 calc R U . . .
H9B H 0.609339 0.676408 0.176134 0.044 Uiso 1 1 calc R U . . .
H9C H 0.550287 0.671774 0.129698 0.044 Uiso 1 1 calc R U . . .
C10 C 0.47332(7) 0.44632(12) 0.16468(7) 0.0342(3) Uani 1 1 d . . . . .
H10A H 0.445926 0.492505 0.138534 0.051 Uiso 1 1 calc R U . . .
H10B H 0.445119 0.403672 0.191729 0.051 Uiso 1 1 calc R U . . .
H10C H 0.499546 0.393312 0.141202 0.051 Uiso 1 1 calc R U . . .
C11 C 0.47995(8) 0.64373(12) 0.25189(7) 0.0346(3) Uani 1 1 d . . . . .
H11A H 0.460936 0.700988 0.225693 0.052 Uiso 1 1 calc R U . . .
H11B H 0.508400 0.680898 0.280836 0.052 Uiso 1 1 calc R U . . .
H11C H 0.444574 0.603269 0.272282 0.052 Uiso 1 1 calc R U . . .
C12 C 0.65044(5) 0.31152(9) 0.39129(5) 0.0157(2) Uani 1 1 d . . . . .
C13 C 0.70335(6) 0.34995(10) 0.42489(5) 0.0198(2) Uani 1 1 d . . . . .
H13 H 0.731622 0.406738 0.409441 0.024 Uiso 1 1 calc R U . . .
C14 C 0.71533(6) 0.30596(11) 0.48107(5) 0.0231(2) Uani 1 1 d . . . . .
C15 C 0.77250(7) 0.34993(14) 0.51715(6) 0.0359(3) Uani 1 1 d . . . . .
H15A H 0.813797 0.334022 0.496547 0.054 Uiso 1 1 calc R U . . .
H15B H 0.772850 0.312260 0.555562 0.054 Uiso 1 1 calc R U . . .
H15C H 0.767844 0.431964 0.522699 0.054 Uiso 1 1 calc R U . . .
C16 C 0.67457(6) 0.22079(11) 0.50221(5) 0.0246(3) Uani 1 1 d . . . . .
H16 H 0.683545 0.188228 0.539568 0.030 Uiso 1 1 calc R U . . .
C17 C 0.62082(6) 0.18186(10) 0.47002(5) 0.0229(2) Uani 1 1 d . . . . .
C18 C 0.57767(7) 0.08779(13) 0.49353(7) 0.0358(3) Uani 1 1 d . . . . .
H18A H 0.536934 0.084294 0.470587 0.054 Uiso 1 1 calc R U . . .
H18B H 0.567134 0.102810 0.534849 0.054 Uiso 1 1 calc R U . . .
H18C H 0.600965 0.015286 0.490386 0.054 Uiso 1 1 calc R U . . .
C19 C 0.60847(5) 0.22966(10) 0.41506(5) 0.0192(2) Uani 1 1 d . . . . .
H19 H 0.570916 0.206190 0.393417 0.023 Uiso 1 1 calc R U . . .
C20 C 0.54177(6) 0.47943(10) 0.35651(5) 0.0198(2) Uani 1 1 d . . . . .
C21 C 0.56553(7) 0.55921(11) 0.39666(5) 0.0253(3) Uani 1 1 d . . . . .
H21 H 0.610700 0.579620 0.395881 0.030 Uiso 1 1 calc R U . . .
C22 C 0.52385(8) 0.60931(12) 0.43786(6) 0.0348(3) Uani 1 1 d . . . . .
C23 C 0.54982(11) 0.69913(15) 0.47904(7) 0.0522(5) Uani 1 1 d . . . . .
H23A H 0.596044 0.683437 0.488065 0.078 Uiso 1 1 calc R U . . .
H23B H 0.524116 0.698551 0.515482 0.078 Uiso 1 1 calc R U . . .
H23C H 0.546159 0.773711 0.460307 0.078 Uiso 1 1 calc R U . . .
C24 C 0.45848(8) 0.57492(14) 0.43974(7) 0.0407(4) Uani 1 1 d . . . . .
H24 H 0.429920 0.607859 0.468040 0.049 Uiso 1 1 calc R U . . .
C25 C 0.43387(7) 0.49398(14) 0.40149(7) 0.0370(3) Uani 1 1 d . . . . .
C26 C 0.36266(8) 0.45622(19) 0.40463(9) 0.0584(6) Uani 1 1 d . . . . .
H26A H 0.335663 0.505632 0.379779 0.088 Uiso 1 1 calc R U . . .
H26B H 0.347263 0.460846 0.445387 0.088 Uiso 1 1 calc R U . . .
H26C H 0.359053 0.377779 0.390747 0.088 Uiso 1 1 calc R U . . .
C27 C 0.47596(6) 0.44663(11) 0.35917(6) 0.0270(3) Uani 1 1 d . . . . .
H27 H 0.459533 0.391986 0.332224 0.032 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
Si1 C7 1.8600(15) . ?
Si1 C2 1.8657(12) . ?
Si1 C6 1.8703(14) . ?
Si1 C8 1.8710(14) . ?
C1 B1 1.5592(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
B1 C5 1.5926(17) . ?
B1 C2 1.5942(16) . ?
Si2 C5 1.8665(11) . ?
Si2 C11 1.8680(14) . ?
Si2 C10 1.8718(14) . ?
Si2 C9 1.8788(14) . ?
C2 C3 1.3571(15) . ?
C3 C12 1.4902(15) . ?
C3 C4 1.5363(15) . ?
C4 C5 1.3580(16) . ?
C4 C20 1.4844(15) . ?
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 . ?
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 C13 1.3956(15) . ?
C12 C19 1.3974(15) . ?
C13 C14 1.4004(16) . ?
C13 H13 0.9500 . ?
C14 C16 1.3881(18) . ?
C14 C15 1.5148(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.3935(18) . ?
C16 H16 0.9500 . ?
C17 C19 1.3940(16) . ?
C17 C18 1.5122(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C20 C27 1.3947(17) . ?
C20 C21 1.3972(18) . ?
C21 C22 1.3949(17) . ?
C21 H21 0.9500 . ?
C22 C24 1.391(2) . ?
C22 C23 1.509(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C27 1.4038(19) . ?
C25 C26 1.517(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 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
C7 Si1 C2 109.36(6) . . ?
C7 Si1 C6 108.97(8) . . ?
C2 Si1 C6 113.99(6) . . ?
C7 Si1 C8 109.65(8) . . ?
C2 Si1 C8 110.22(6) . . ?
C6 Si1 C8 104.50(7) . . ?
B1 C1 H1A 109.5 . . ?
B1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
B1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 B1 C5 126.76(10) . . ?
C1 B1 C2 126.40(10) . . ?
C5 B1 C2 106.66(9) . . ?
C5 Si2 C11 114.34(6) . . ?
C5 Si2 C10 108.01(6) . . ?
C11 Si2 C10 109.87(8) . . ?
C5 Si2 C9 109.34(6) . . ?
C11 Si2 C9 106.97(7) . . ?
C10 Si2 C9 108.17(7) . . ?
C3 C2 B1 104.45(9) . . ?
C3 C2 Si1 126.53(8) . . ?
B1 C2 Si1 128.83(8) . . ?
C2 C3 C12 125.82(10) . . ?
C2 C3 C4 112.20(9) . . ?
C12 C3 C4 121.85(9) . . ?
C5 C4 C20 127.83(10) . . ?
C5 C4 C3 111.92(9) . . ?
C20 C4 C3 120.25(9) . . ?
C4 C5 B1 104.60(9) . . ?
C4 C5 Si2 129.60(9) . . ?
B1 C5 Si2 125.74(8) . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 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 . . ?
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 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C19 118.91(10) . . ?
C13 C12 C3 121.30(10) . . ?
C19 C12 C3 119.59(10) . . ?
C12 C13 C14 120.90(11) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C16 C14 C13 118.69(11) . . ?
C16 C14 C15 121.22(11) . . ?
C13 C14 C15 120.08(12) . . ?
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 C17 121.66(11) . . ?
C14 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C19 118.64(11) . . ?
C16 C17 C18 120.75(11) . . ?
C19 C17 C18 120.59(12) . . ?
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 C12 121.08(11) . . ?
C17 C19 H19 119.5 . . ?
C12 C19 H19 119.5 . . ?
C27 C20 C21 119.35(11) . . ?
C27 C20 C4 120.60(11) . . ?
C21 C20 C4 120.05(11) . . ?
C22 C21 C20 120.93(13) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C24 C22 C21 118.57(14) . . ?
C24 C22 C23 121.34(14) . . ?
C21 C22 C23 120.10(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C22 121.81(13) . . ?
C25 C24 H24 119.1 . . ?
C22 C24 H24 119.1 . . ?
C24 C25 C27 118.96(14) . . ?
C24 C25 C26 121.18(15) . . ?
C27 C25 C26 119.86(17) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 C25 120.33(14) . . ?
C20 C27 H27 119.8 . . ?
C25 C27 H27 119.8 . . ?

####################################################################### 
# 
# 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_XylEmma_a
_database_code_depnum_ccdc_archive 'CCDC 2233797'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;Universitaet Stuttgart
Germany
;
_audit_update_record             
;
2023-01-01 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C104 H166 B2 Si4'
_chemical_formula_moiety         ?
_chemical_formula_weight         1550.34
_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                   11.975(2)
_cell_length_b                   14.700(3)
_cell_length_c                   14.916(3)
_cell_angle_alpha                90.820(3)
_cell_angle_beta                 103.725(3)
_cell_angle_gamma                90.717(3)
_cell_volume                     2550.1(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.215
_cell_measurement_theta_max      29.4805
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.010
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6691
_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   0.959
_shelx_estimated_absorpt_T_max   0.991
_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 600'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           0.99
_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            83217
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_theta_min         1.386
_diffrn_reflns_theta_max         29.704
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14387
_reflns_number_gt                11974
_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 (Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          
;the boron bound p-Xyl miety was found disordered over three positions and
modelled accordingly using. A lattice hexane molecule was equally found
disordered over three positions and modelled accordingly using the DSR tool. A
disordered tBu group was modelled over two 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)+(0.0808P)²+1.0302P] 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         14387
_refine_ls_number_parameters     816
_refine_ls_number_restraints     1786
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1520
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.056
_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'

_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
B1 B 0.75157(13) 0.72886(10) 0.25399(11) 0.0236(3) Uani 1 1 d D . . . .
C2 C 0.79182(11) 0.66535(9) 0.18123(9) 0.0221(2) Uani 1 1 d D . . . .
C3 C 0.77340(11) 0.57950(9) 0.20761(8) 0.0194(2) Uani 1 1 d . . . . .
C4 C 0.73107(11) 0.57939(9) 0.29756(8) 0.0193(2) Uani 1 1 d . . . . .
C5 C 0.71518(11) 0.66498(9) 0.32716(9) 0.0218(2) Uani 1 1 d D . . . .
C11A C 0.7595(5) 0.8357(3) 0.2661(4) 0.0252(9) Uani 0.503(2) 1 d D U P A 1
C12A C 0.6796(3) 0.8901(2) 0.2081(3) 0.0321(7) Uani 0.503(2) 1 d D U P A 1
C13A C 0.6889(4) 0.9846(3) 0.2181(4) 0.0442(10) Uani 0.503(2) 1 d D U P A 1
H13A H 0.634466 1.021745 0.178755 0.053 Uiso 0.503(2) 1 calc R U P A 1
C14A C 0.7767(4) 1.0247(3) 0.2848(4) 0.0529(10) Uani 0.503(2) 1 d D U P A 1
H14A H 0.782999 1.089137 0.289836 0.063 Uiso 0.503(2) 1 calc R U P A 1
C15A C 0.8555(4) 0.9720(3) 0.3442(4) 0.0504(9) Uani 0.503(2) 1 d D U P A 1
C16A C 0.8440(4) 0.8778(3) 0.3344(4) 0.0357(9) Uani 0.503(2) 1 d D U P A 1
H16A H 0.896054 0.840893 0.376027 0.043 Uiso 0.503(2) 1 calc R U P A 1
C17A C 0.9499(5) 1.0138(4) 0.4215(5) 0.091(2) Uani 0.503(2) 1 d D U P A 1
H17A H 0.982413 0.966649 0.465414 0.136 Uiso 0.503(2) 1 calc R U P A 1
H17B H 0.917451 1.061783 0.453434 0.136 Uiso 0.503(2) 1 calc R U P A 1
H17C H 1.010607 1.039949 0.395250 0.136 Uiso 0.503(2) 1 calc R U P A 1
C18A C 0.5784(5) 0.8494(3) 0.1386(4) 0.0498(12) Uani 0.503(2) 1 d D U P A 1
H18A H 0.569238 0.880657 0.079809 0.075 Uiso 0.503(2) 1 calc R U P A 1
H18B H 0.508569 0.856344 0.161373 0.075 Uiso 0.503(2) 1 calc R U P A 1
H18C H 0.591503 0.784574 0.129509 0.075 Uiso 0.503(2) 1 calc R U P A 1
C11B C 0.7428(15) 0.8341(7) 0.2439(12) 0.036(3) Uani 0.237(3) 1 d D U P A 2
C12B C 0.8259(10) 0.8919(6) 0.2955(7) 0.0412(18) Uani 0.237(3) 1 d D U P A 2
C13B C 0.8131(10) 0.9854(6) 0.2853(8) 0.0524(17) Uani 0.237(3) 1 d D U P A 2
H13B H 0.866805 1.026071 0.323489 0.063 Uiso 0.237(3) 1 calc R U P A 2
C14B C 0.7219(11) 1.0190(7) 0.2196(9) 0.058(2) Uani 0.237(3) 1 d D U P A 2
H14B H 0.713708 1.082977 0.213315 0.070 Uiso 0.237(3) 1 calc R U P A 2
C15B C 0.6425(9) 0.9614(7) 0.1628(9) 0.0575(19) Uani 0.237(3) 1 d D U P A 2
C16B C 0.6557(10) 0.8692(7) 0.1748(9) 0.042(2) Uani 0.237(3) 1 d D U P A 2
H16B H 0.604089 0.828433 0.134750 0.051 Uiso 0.237(3) 1 calc R U P A 2
C17B C 0.5467(12) 1.0009(9) 0.0925(11) 0.092(3) Uani 0.237(3) 1 d D U P A 2
H17D H 0.577871 1.031885 0.045798 0.138 Uiso 0.237(3) 1 calc R U P A 2
H17E H 0.505504 1.044593 0.122446 0.138 Uiso 0.237(3) 1 calc R U P A 2
H17F H 0.493573 0.952064 0.062842 0.138 Uiso 0.237(3) 1 calc R U P A 2
C18B C 0.9250(10) 0.8560(8) 0.3677(7) 0.058(2) Uani 0.237(3) 1 d D U P A 2
H18D H 0.953937 0.903745 0.414240 0.087 Uiso 0.237(3) 1 calc R U P A 2
H18E H 0.986574 0.837659 0.338480 0.087 Uiso 0.237(3) 1 calc R U P A 2
H18F H 0.898877 0.803383 0.397239 0.087 Uiso 0.237(3) 1 calc R U P A 2
C11C C 0.7182(9) 0.8315(4) 0.2249(7) 0.0260(15) Uani 0.260(2) 1 d D U P A 3
C12C C 0.7739(7) 0.9061(4) 0.2755(5) 0.0376(13) Uani 0.260(2) 1 d D U P A 3
C13C C 0.7443(11) 0.9945(6) 0.2494(7) 0.0497(18) Uani 0.260(2) 1 d D U P A 3
H13C H 0.785688 1.044676 0.282974 0.060 Uiso 0.260(2) 1 calc R U P A 3
C14C C 0.6534(9) 1.0090(6) 0.1736(7) 0.0586(18) Uani 0.260(2) 1 d D U P A 3
H14C H 0.631607 1.069561 0.157035 0.070 Uiso 0.260(2) 1 calc R U P A 3
C15C C 0.5941(8) 0.9368(5) 0.1219(5) 0.0476(15) Uani 0.260(2) 1 d D U P A 3
C16C C 0.6290(9) 0.8496(6) 0.1487(6) 0.0340(16) Uani 0.260(2) 1 d D U P A 3
H16C H 0.589968 0.799547 0.113183 0.041 Uiso 0.260(2) 1 calc R U P A 3
C17C C 0.5004(9) 0.9516(8) 0.0363(7) 0.074(3) Uani 0.260(2) 1 d D U P A 3
H17G H 0.433887 0.912627 0.037581 0.089 Uiso 0.260(2) 1 calc R U P A 3
H17H H 0.528805 0.936319 -0.018452 0.089 Uiso 0.260(2) 1 calc R U P A 3
H17I H 0.477710 1.015511 0.034021 0.089 Uiso 0.260(2) 1 calc R U P A 3
C18C C 0.8747(11) 0.8930(9) 0.3541(8) 0.053(2) Uani 0.260(2) 1 d D U P A 3
H18G H 0.929933 0.853418 0.334473 0.080 Uiso 0.260(2) 1 calc R U P A 3
H18H H 0.849144 0.864943 0.405202 0.080 Uiso 0.260(2) 1 calc R U P A 3
H18I H 0.911359 0.952160 0.374611 0.080 Uiso 0.260(2) 1 calc R U P A 3
Si21 Si 0.86277(3) 0.70064(3) 0.08789(3) 0.02432(9) Uani 1 1 d . . . . .
C22 C 0.95568(15) 0.60992(12) 0.05714(12) 0.0368(4) Uani 1 1 d . . . . .
H22A H 0.907212 0.562394 0.019793 0.055 Uiso 1 1 calc R U . . .
H22B H 1.001566 0.583372 0.113682 0.055 Uiso 1 1 calc R U . . .
H22C H 1.007000 0.636378 0.021804 0.055 Uiso 1 1 calc R U . . .
C23 C 0.75234(15) 0.73501(12) -0.01686(10) 0.0352(3) Uani 1 1 d . . . . .
H23A H 0.790699 0.754135 -0.064827 0.053 Uiso 1 1 calc R U . . .
H23B H 0.707912 0.785617 -0.000691 0.053 Uiso 1 1 calc R U . . .
H23C H 0.700599 0.683256 -0.039909 0.053 Uiso 1 1 calc R U . . .
C24 C 0.95874(15) 0.80164(12) 0.13126(12) 0.0374(4) Uani 1 1 d . . . . .
H24A H 0.996892 0.821150 0.083307 0.056 Uiso 1 1 calc R U . . .
H24B H 1.016802 0.784999 0.186503 0.056 Uiso 1 1 calc R U . . .
H24C H 0.912638 0.851526 0.146634 0.056 Uiso 1 1 calc R U . . .
Si51 Si 0.64648(3) 0.69906(3) 0.42261(3) 0.02402(9) Uani 1 1 d . . . . .
C49 C 0.41384(13) 0.31235(12) 0.26847(11) 0.0338(3) Uani 1 1 d D . . . .
H49A H 0.408646 0.367903 0.232255 0.051 Uiso 1 1 calc R U . . .
H49B H 0.398988 0.326700 0.328909 0.051 Uiso 1 1 calc R U . . .
H49C H 0.356726 0.267536 0.235830 0.051 Uiso 1 1 calc R U . . .
C48 C 0.55907(15) 0.25389(12) 0.18657(11) 0.0346(3) Uani 1 1 d D . . . .
H48A H 0.502936 0.209051 0.152644 0.052 Uiso 1 1 calc R U . . .
H48B H 0.636778 0.229994 0.194545 0.052 Uiso 1 1 calc R U . . .
H48C H 0.552887 0.310450 0.151859 0.052 Uiso 1 1 calc R U . . .
C47 C 0.53493(12) 0.27300(9) 0.28169(9) 0.0248(3) Uani 1 1 d D . . . .
C46 C 0.77673(11) 0.47560(9) 0.43161(9) 0.0224(2) Uani 1 1 d . . . . .
H46 H 0.828381 0.521088 0.464080 0.027 Uiso 1 1 calc R U . . .
C45 C 0.76506(11) 0.39331(10) 0.47445(9) 0.0233(3) Uani 1 1 d D . . . .
C44 C 0.68752(11) 0.32805(9) 0.42478(9) 0.0228(2) Uani 1 1 d . . . . .
H44 H 0.678769 0.271676 0.452920 0.027 Uiso 1 1 calc R U . . .
C43 C 0.62268(11) 0.34285(9) 0.33545(9) 0.0202(2) Uani 1 1 d D . . . .
C42 C 0.63781(11) 0.42561(9) 0.29432(8) 0.0199(2) Uani 1 1 d . . . . .
H42 H 0.595643 0.436546 0.233083 0.024 Uiso 1 1 calc R U . . .
C41 C 0.71389(11) 0.49228(9) 0.34192(8) 0.0194(2) Uani 1 1 d . . . . .
C39 C 0.94566(18) 0.18220(12) 0.15683(12) 0.0439(4) Uani 1 1 d . . . . .
H39A H 0.964808 0.191417 0.097237 0.066 Uiso 1 1 calc R U . . .
H39B H 0.866659 0.158586 0.146532 0.066 Uiso 1 1 calc R U . . .
H39C H 0.998672 0.138502 0.192660 0.066 Uiso 1 1 calc R U . . .
C38 C 0.93459(15) 0.25570(12) 0.30584(11) 0.0355(3) Uani 1 1 d . . . . .
H38A H 0.855782 0.232735 0.298985 0.053 Uiso 1 1 calc R U . . .
H38B H 0.945231 0.312698 0.341967 0.053 Uiso 1 1 calc R U . . .
H38C H 0.988888 0.210635 0.337668 0.053 Uiso 1 1 calc R U . . .
C37 C 0.95634(12) 0.27301(10) 0.21005(10) 0.0268(3) Uani 1 1 d . . . . .
C36 C 0.72644(11) 0.47833(9) 0.06842(9) 0.0223(2) Uani 1 1 d . . . . .
H36 H 0.677482 0.524359 0.037737 0.027 Uiso 1 1 calc R U . . .
C35 C 0.73637(11) 0.39698(10) 0.02126(9) 0.0231(3) Uani 1 1 d . . . . .
C34 C 0.80932(11) 0.33095(9) 0.06834(9) 0.0228(3) Uani 1 1 d . . . . .
H34 H 0.816561 0.275270 0.037236 0.027 Uiso 1 1 calc R U . . .
C33 C 0.87210(11) 0.34362(9) 0.15948(9) 0.0205(2) Uani 1 1 d . . . . .
C32 C 0.85916(11) 0.42537(9) 0.20472(8) 0.0200(2) Uani 1 1 d . . . . .
H32 H 0.899980 0.435064 0.267057 0.024 Uiso 1 1 calc R U . . .
C31 C 0.78706(11) 0.49304(9) 0.15960(8) 0.0192(2) Uani 1 1 d . . . . .
C52 C 0.55409(15) 0.60656(12) 0.45319(13) 0.0397(4) Uani 1 1 d . . . . .
H52A H 0.504616 0.632207 0.490573 0.059 Uiso 1 1 calc R U . . .
H52B H 0.602974 0.560065 0.488429 0.059 Uiso 1 1 calc R U . . .
H52C H 0.506279 0.578955 0.396579 0.059 Uiso 1 1 calc R U . . .
C53 C 0.75933(14) 0.73527(12) 0.52714(10) 0.0346(3) Uani 1 1 d . . . . .
H53A H 0.808599 0.683632 0.549475 0.052 Uiso 1 1 calc R U . . .
H53B H 0.722459 0.756238 0.575582 0.052 Uiso 1 1 calc R U . . .
H53C H 0.806041 0.784898 0.511133 0.052 Uiso 1 1 calc R U . . .
C54 C 0.55118(15) 0.79797(12) 0.38388(11) 0.0368(3) Uani 1 1 d . . . . .
H54A H 0.492861 0.780662 0.328010 0.055 Uiso 1 1 calc R U . . .
H54B H 0.597453 0.849245 0.370587 0.055 Uiso 1 1 calc R U . . .
H54C H 0.513332 0.815804 0.432779 0.055 Uiso 1 1 calc R U . . .
C310 C 1.07951(14) 0.31080(13) 0.22170(12) 0.0386(4) Uani 1 1 d . . . . .
H31A H 1.093310 0.323536 0.160882 0.058 Uiso 1 1 calc R U . . .
H31B H 1.134594 0.265839 0.252679 0.058 Uiso 1 1 calc R U . . .
H31C H 1.089055 0.367073 0.258945 0.058 Uiso 1 1 calc R U . . .
C311 C 0.66830(13) 0.38376(12) -0.07919(10) 0.0347(3) Uani 1 1 d . . . . .
C312 C 0.69195(17) 0.29325(14) -0.12080(12) 0.0470(5) Uani 1 1 d . . . . .
H31D H 0.648558 0.288903 -0.185320 0.070 Uiso 1 1 calc R U . . .
H31E H 0.668226 0.243471 -0.086042 0.070 Uiso 1 1 calc R U . . .
H31F H 0.774327 0.288943 -0.117890 0.070 Uiso 1 1 calc R U . . .
C313 C 0.7049(2) 0.45984(16) -0.13862(12) 0.0537(5) Uani 1 1 d . . . . .
H31G H 0.656841 0.455498 -0.201670 0.081 Uiso 1 1 calc R U . . .
H31H H 0.785724 0.452302 -0.139921 0.081 Uiso 1 1 calc R U . . .
H31I H 0.695233 0.519549 -0.111644 0.081 Uiso 1 1 calc R U . . .
C314 C 0.54018(16) 0.39245(18) -0.08431(14) 0.0559(6) Uani 1 1 d . . . . .
H31J H 0.496625 0.382944 -0.148285 0.084 Uiso 1 1 calc R U . . .
H31K H 0.525116 0.453350 -0.062779 0.084 Uiso 1 1 calc R U . . .
H31L H 0.516478 0.346638 -0.045150 0.084 Uiso 1 1 calc R U . . .
C410 C 0.53742(17) 0.18289(11) 0.33235(12) 0.0405(4) Uani 1 1 d D . . . .
H41A H 0.481955 0.139872 0.294552 0.061 Uiso 1 1 calc R U . . .
H41B H 0.517162 0.193547 0.391498 0.061 Uiso 1 1 calc R U . . .
H41C H 0.614722 0.157592 0.343408 0.061 Uiso 1 1 calc R U . . .
C41A C 0.83598(13) 0.37470(12) 0.57235(10) 0.0330(3) Uani 1 1 d D U . . .
C42A C 0.7982(4) 0.2912(3) 0.6140(3) 0.0491(11) Uani 0.547(4) 1 d D U P B 1
H42A H 0.716426 0.295416 0.613374 0.074 Uiso 0.547(4) 1 calc R U P B 1
H42B H 0.843110 0.286064 0.677802 0.074 Uiso 0.547(4) 1 calc R U P B 1
H42C H 0.810384 0.237405 0.578142 0.074 Uiso 0.547(4) 1 calc R U P B 1
C43A C 0.9586(3) 0.3825(4) 0.5763(3) 0.0668(17) Uani 0.547(4) 1 d D U P B 1
H43A H 0.978659 0.338403 0.532975 0.100 Uiso 0.547(4) 1 calc R U P B 1
H43B H 1.002614 0.370058 0.639019 0.100 Uiso 0.547(4) 1 calc R U P B 1
H43C H 0.976796 0.444162 0.559480 0.100 Uiso 0.547(4) 1 calc R U P B 1
C44A C 0.8048(4) 0.4577(3) 0.6367(2) 0.0617(13) Uani 0.547(4) 1 d D U P B 1
H44A H 0.816142 0.516279 0.609276 0.093 Uiso 0.547(4) 1 calc R U P B 1
H44B H 0.855175 0.455087 0.698844 0.093 Uiso 0.547(4) 1 calc R U P B 1
H44C H 0.724472 0.451345 0.640449 0.093 Uiso 0.547(4) 1 calc R U P B 1
C42B C 0.9240(4) 0.2935(3) 0.5638(2) 0.0462(12) Uani 0.453(4) 1 d D U P B 2
H42D H 0.879948 0.238475 0.538459 0.069 Uiso 0.453(4) 1 calc R U P B 2
H42E H 0.972317 0.280818 0.625053 0.069 Uiso 0.453(4) 1 calc R U P B 2
H42F H 0.972728 0.312122 0.522813 0.069 Uiso 0.453(4) 1 calc R U P B 2
C43B C 0.7624(4) 0.3399(4) 0.6318(2) 0.0385(10) Uani 0.453(4) 1 d D U P B 2
H43D H 0.720100 0.285441 0.602824 0.058 Uiso 0.453(4) 1 calc R U P B 2
H43E H 0.707844 0.386760 0.639612 0.058 Uiso 0.453(4) 1 calc R U P B 2
H43F H 0.810678 0.324479 0.692251 0.058 Uiso 0.453(4) 1 calc R U P B 2
C44B C 0.9111(4) 0.4521(3) 0.6181(3) 0.0480(13) Uani 0.453(4) 1 d D U P B 2
H44D H 0.965592 0.468379 0.581010 0.072 Uiso 0.453(4) 1 calc R U P B 2
H44E H 0.953589 0.434093 0.679691 0.072 Uiso 0.453(4) 1 calc R U P B 2
H44F H 0.863530 0.504662 0.623754 0.072 Uiso 0.453(4) 1 calc R U P B 2
C1_1 C 0.801(3) -0.0040(14) 0.9637(9) 0.092(7) Uani 0.380(3) 1 d D U P C 1
H1AA_1 H 0.884295 -0.006241 0.972768 0.110 Uiso 0.380(3) 1 calc R U P C 1
H1BA_1 H 0.775614 -0.048404 1.003585 0.110 Uiso 0.380(3) 1 calc R U P C 1
H1CA_1 H 0.778771 0.057164 0.979366 0.110 Uiso 0.380(3) 1 calc R U P C 1
C2_1 C 0.7448(9) -0.0260(5) 0.8658(5) 0.071(2) Uani 0.380(3) 1 d D U P C 1
H2AA_1 H 0.764105 -0.089411 0.852947 0.085 Uiso 0.380(3) 1 calc R U P C 1
H2BA_1 H 0.660524 -0.024413 0.858807 0.085 Uiso 0.380(3) 1 calc R U P C 1
C3_1 C 0.7731(14) 0.0318(8) 0.7941(6) 0.052(3) Uani 0.380(3) 1 d D U P C 1
H3AA_1 H 0.857781 0.036033 0.804764 0.063 Uiso 0.380(3) 1 calc R U P C 1
H3BA_1 H 0.745150 0.093914 0.801786 0.063 Uiso 0.380(3) 1 calc R U P C 1
C4_1 C 0.7245(12) 0.0007(8) 0.6957(6) 0.052(2) Uani 0.380(3) 1 d D U P C 1
H4AA_1 H 0.751995 -0.061556 0.688227 0.062 Uiso 0.380(3) 1 calc R U P C 1
H4BA_1 H 0.639756 -0.003152 0.685027 0.062 Uiso 0.380(3) 1 calc R U P C 1
C5_1 C 0.7532(7) 0.0582(5) 0.6235(4) 0.0590(15) Uani 0.380(3) 1 d D U P C 1
H5AA_1 H 0.837921 0.064690 0.636595 0.071 Uiso 0.380(3) 1 calc R U P C 1
H5BA_1 H 0.722231 0.119521 0.629428 0.071 Uiso 0.380(3) 1 calc R U P C 1
C6_1 C 0.711(2) 0.0268(15) 0.5262(8) 0.069(4) Uani 0.380(3) 1 d D U P C 1
H6AA_1 H 0.627357 0.020782 0.511301 0.082 Uiso 0.380(3) 1 calc R U P C 1
H6BA_1 H 0.744746 -0.032366 0.517769 0.082 Uiso 0.380(3) 1 calc R U P C 1
H6CA_1 H 0.734389 0.071114 0.485295 0.082 Uiso 0.380(3) 1 calc R U P C 1
C1_2 C 0.820(3) 0.009(2) 0.9665(10) 0.097(8) Uani 0.333(3) 1 d D U P D 2
H1AB_2 H 0.819941 -0.057106 0.968744 0.116 Uiso 0.333(3) 1 calc R U P D 2
H1BB_2 H 0.781657 0.033854 1.012716 0.116 Uiso 0.333(3) 1 calc R U P D 2
H1CB_2 H 0.899286 0.032692 0.979518 0.116 Uiso 0.333(3) 1 calc R U P D 2
C2_2 C 0.7583(11) 0.0379(6) 0.8745(6) 0.083(2) Uani 0.333(3) 1 d D U P D 2
H2AB_2 H 0.772367 0.104097 0.870623 0.100 Uiso 0.333(3) 1 calc R U P D 2
H2BB_2 H 0.675083 0.029288 0.870336 0.100 Uiso 0.333(3) 1 calc R U P D 2
C3_2 C 0.7836(19) -0.0064(12) 0.7913(7) 0.073(3) Uani 0.333(3) 1 d D U P D 2
H3AB_2 H 0.762074 -0.071646 0.790585 0.088 Uiso 0.333(3) 1 calc R U P D 2
H3BB_2 H 0.867538 -0.002389 0.796598 0.088 Uiso 0.333(3) 1 calc R U P D 2
C4_2 C 0.7232(13) 0.0336(6) 0.7013(7) 0.064(3) Uani 0.333(3) 1 d D U P D 2
H4AB_2 H 0.639483 0.031368 0.697382 0.076 Uiso 0.333(3) 1 calc R U P D 2
H4BB_2 H 0.746385 0.098556 0.701924 0.076 Uiso 0.333(3) 1 calc R U P D 2
C5_2 C 0.7435(11) -0.0096(7) 0.6177(7) 0.089(3) Uani 0.333(3) 1 d D U P D 2
H5AB_2 H 0.726211 -0.075512 0.619021 0.107 Uiso 0.333(3) 1 calc R U P D 2
H5BB_2 H 0.826041 -0.002586 0.618460 0.107 Uiso 0.333(3) 1 calc R U P D 2
C6_2 C 0.674(2) 0.027(2) 0.5294(10) 0.081(6) Uani 0.333(3) 1 d D U P D 2
H6AB_2 H 0.594241 0.033770 0.533299 0.097 Uiso 0.333(3) 1 calc R U P D 2
H6BB_2 H 0.677696 -0.014196 0.478234 0.097 Uiso 0.333(3) 1 calc R U P D 2
H6CB_2 H 0.705660 0.087158 0.518637 0.097 Uiso 0.333(3) 1 calc R U P D 2
C1_3 C 0.798(3) 0.0181(19) 0.9671(11) 0.084(8) Uani 0.286(3) 1 d D U P E 3
H1AC_3 H 0.797206 0.084715 0.970222 0.126 Uiso 0.286(3) 1 calc R U P E 3
H1BC_3 H 0.856368 -0.004488 1.019257 0.126 Uiso 0.286(3) 1 calc R U P E 3
H1CC_3 H 0.722263 -0.006282 0.969708 0.126 Uiso 0.286(3) 1 calc R U P E 3
C2_3 C 0.8252(11) -0.0117(9) 0.8793(7) 0.080(3) Uani 0.286(3) 1 d D U P E 3
H2AC_3 H 0.900831 0.014603 0.876616 0.096 Uiso 0.286(3) 1 calc R U P E 3
H2BC_3 H 0.831820 -0.078756 0.879032 0.096 Uiso 0.286(3) 1 calc R U P E 3
C3_3 C 0.7388(14) 0.015(2) 0.7957(8) 0.076(4) Uani 0.286(3) 1 d D U P E 3
H3AC_3 H 0.726279 0.081094 0.799792 0.091 Uiso 0.286(3) 1 calc R U P E 3
H3BC_3 H 0.665194 -0.016492 0.795764 0.091 Uiso 0.286(3) 1 calc R U P E 3
C4_3 C 0.7684(12) -0.0056(13) 0.7051(8) 0.069(4) Uani 0.286(3) 1 d D U P E 3
H4AC_3 H 0.843168 0.023794 0.705010 0.083 Uiso 0.286(3) 1 calc R U P E 3
H4BC_3 H 0.776780 -0.072112 0.698634 0.083 Uiso 0.286(3) 1 calc R U P E 3
C5_3 C 0.6794(10) 0.0269(9) 0.6247(7) 0.079(3) Uani 0.286(3) 1 d D U P E 3
H5AC_3 H 0.604436 -0.000609 0.627457 0.094 Uiso 0.286(3) 1 calc R U P E 3
H5BC_3 H 0.673135 0.093606 0.631417 0.094 Uiso 0.286(3) 1 calc R U P E 3
C6_3 C 0.699(4) 0.007(3) 0.5321(12) 0.103(10) Uani 0.286(3) 1 d D U P E 3
H6AC_3 H 0.640846 0.037406 0.485211 0.154 Uiso 0.286(3) 1 calc R U P E 3
H6BC_3 H 0.693640 -0.058842 0.520233 0.154 Uiso 0.286(3) 1 calc R U P E 3
H6CC_3 H 0.775722 0.029272 0.529602 0.154 Uiso 0.286(3) 1 calc R U P E 3


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
B1 C11B 1.559(10) . ?
B1 C11A 1.577(4) . ?
B1 C5 1.583(2) . ?
B1 C2 1.585(2) . ?
B1 C11C 1.604(6) . ?
C2 C3 1.3582(18) . ?
C2 Si21 1.8708(14) . ?
C3 C31 1.4797(17) . ?
C3 C4 1.5426(17) . ?
C4 C5 1.3580(18) . ?
C4 C41 1.4840(18) . ?
C5 Si51 1.8710(13) . ?
C11A C16A 1.386(5) . ?
C11A C12A 1.397(5) . ?
C12A C13A 1.395(5) . ?
C12A C18A 1.506(6) . ?
C13A C14A 1.383(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.385(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.393(6) . ?
C15A C17A 1.526(6) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C11B C12B 1.379(10) . ?
C11B C16B 1.391(11) . ?
C12B C13B 1.391(10) . ?
C12B C18B 1.507(11) . ?
C13B C14B 1.385(11) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.384(11) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.377(10) . ?
C15B C17B 1.489(12) . ?
C16B H16B 0.9500 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C11C C12C 1.393(8) . ?
C11C C16C 1.394(9) . ?
C12C C13C 1.388(9) . ?
C12C C18C 1.486(11) . ?
C13C C14C 1.391(11) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.387(10) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.389(8) . ?
C15C C17C 1.507(10) . ?
C16C H16C 0.9500 . ?
C17C C17C 1.798(19) 2_675 ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C18C H18G 0.9800 . ?
C18C H18H 0.9800 . ?
C18C H18I 0.9800 . ?
Si21 C22 1.8677(16) . ?
Si21 C23 1.8720(16) . ?
Si21 C24 1.8762(17) . ?
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 . ?
Si51 C53 1.8706(16) . ?
Si51 C52 1.8709(17) . ?
Si51 C54 1.8716(17) . ?
C49 C47 1.538(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 C47 1.536(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47 C410 1.531(2) . ?
C47 C43 1.5333(18) . ?
C46 C45 1.3967(19) . ?
C46 C41 1.3974(17) . ?
C46 H46 0.9500 . ?
C45 C44 1.4008(19) . ?
C45 C41A 1.5355(19) . ?
C44 C43 1.3954(18) . ?
C44 H44 0.9500 . ?
C43 C42 1.3991(18) . ?
C42 C41 1.3948(17) . ?
C42 H42 0.9500 . ?
C39 C37 1.532(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 C37 1.536(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 C33 1.5334(19) . ?
C37 C310 1.539(2) . ?
C36 C31 1.3938(17) . ?
C36 C35 1.3993(18) . ?
C36 H36 0.9500 . ?
C35 C34 1.3957(19) . ?
C35 C311 1.5348(19) . ?
C34 C33 1.3973(18) . ?
C34 H34 0.9500 . ?
C33 C32 1.3981(17) . ?
C32 C31 1.3974(18) . ?
C32 H32 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C311 C312 1.518(2) . ?
C311 C314 1.525(2) . ?
C311 C313 1.559(3) . ?
C312 H31D 0.9800 . ?
C312 H31E 0.9800 . ?
C312 H31F 0.9800 . ?
C313 H31G 0.9800 . ?
C313 H31H 0.9800 . ?
C313 H31I 0.9800 . ?
C314 H31J 0.9800 . ?
C314 H31K 0.9800 . ?
C314 H31L 0.9800 . ?
C410 H41A 0.9800 . ?
C410 H41B 0.9800 . ?
C410 H41C 0.9800 . ?
C41A C43A 1.458(4) . ?
C41A C43B 1.482(4) . ?
C41A C44B 1.494(4) . ?
C41A C42A 1.496(4) . ?
C41A C42B 1.626(4) . ?
C41A C44A 1.643(5) . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C1_1 C2_1 1.484(12) . ?
C1_1 H1AA_1 0.9800 . ?
C1_1 H1BA_1 0.9800 . ?
C1_1 H1CA_1 0.9800 . ?
C2_1 C3_1 1.474(8) . ?
C2_1 H2AA_1 0.9900 . ?
C2_1 H2BA_1 0.9900 . ?
C3_1 C4_1 1.506(10) . ?
C3_1 H3AA_1 0.9900 . ?
C3_1 H3BA_1 0.9900 . ?
C4_1 C5_1 1.479(9) . ?
C4_1 H4AA_1 0.9900 . ?
C4_1 H4BA_1 0.9900 . ?
C5_1 C6_1 1.484(12) . ?
C5_1 H5AA_1 0.9900 . ?
C5_1 H5BA_1 0.9900 . ?
C6_1 H6AA_1 0.9800 . ?
C6_1 H6BA_1 0.9800 . ?
C6_1 H6CA_1 0.9800 . ?
C1_2 C2_2 1.464(13) . ?
C1_2 H1AB_2 0.9800 . ?
C1_2 H1BB_2 0.9800 . ?
C1_2 H1CB_2 0.9800 . ?
C2_2 C3_2 1.489(10) . ?
C2_2 H2AB_2 0.9900 . ?
C2_2 H2BB_2 0.9900 . ?
C3_2 C4_2 1.498(11) . ?
C3_2 H3AB_2 0.9900 . ?
C3_2 H3BB_2 0.9900 . ?
C4_2 C5_2 1.464(10) . ?
C4_2 H4AB_2 0.9900 . ?
C4_2 H4BB_2 0.9900 . ?
C5_2 C6_2 1.494(12) . ?
C5_2 H5AB_2 0.9900 . ?
C5_2 H5BB_2 0.9900 . ?
C6_2 H6AB_2 0.9800 . ?
C6_2 H6BB_2 0.9800 . ?
C6_2 H6CB_2 0.9800 . ?
C1_3 C2_3 1.485(14) . ?
C1_3 H1AC_3 0.9800 . ?
C1_3 H1BC_3 0.9800 . ?
C1_3 H1CC_3 0.9800 . ?
C2_3 C3_3 1.479(12) . ?
C2_3 H2AC_3 0.9900 . ?
C2_3 H2BC_3 0.9900 . ?
C3_3 C4_3 1.503(12) . ?
C3_3 H3AC_3 0.9900 . ?
C3_3 H3BC_3 0.9900 . ?
C4_3 C5_3 1.492(10) . ?
C4_3 H4AC_3 0.9900 . ?
C4_3 H4BC_3 0.9900 . ?
C5_3 C6_3 1.480(14) . ?
C5_3 H5AC_3 0.9900 . ?
C5_3 H5BC_3 0.9900 . ?
C6_3 H6AC_3 0.9800 . ?
C6_3 H6BC_3 0.9800 . ?
C6_3 H6CC_3 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
C11B B1 C5 129.8(9) . . ?
C11A B1 C5 122.3(3) . . ?
C11B B1 C2 122.5(9) . . ?
C11A B1 C2 129.6(3) . . ?
C5 B1 C2 107.49(11) . . ?
C5 B1 C11C 131.5(5) . . ?
C2 B1 C11C 117.6(4) . . ?
C3 C2 B1 104.35(11) . . ?
C3 C2 Si21 127.75(10) . . ?
B1 C2 Si21 127.63(10) . . ?
C2 C3 C31 127.61(11) . . ?
C2 C3 C4 111.73(11) . . ?
C31 C3 C4 120.65(11) . . ?
C5 C4 C41 127.69(11) . . ?
C5 C4 C3 111.99(11) . . ?
C41 C4 C3 120.31(11) . . ?
C4 C5 B1 104.29(11) . . ?
C4 C5 Si51 127.63(10) . . ?
B1 C5 Si51 127.58(10) . . ?
C16A C11A C12A 118.5(4) . . ?
C16A C11A B1 121.4(4) . . ?
C12A C11A B1 120.1(3) . . ?
C13A C12A C11A 119.6(4) . . ?
C13A C12A C18A 118.6(4) . . ?
C11A C12A C18A 121.6(4) . . ?
C14A C13A C12A 120.5(4) . . ?
C14A C13A H13A 119.8 . . ?
C12A C13A H13A 119.8 . . ?
C13A C14A C15A 120.8(4) . . ?
C13A C14A H14A 119.6 . . ?
C15A C14A H14A 119.6 . . ?
C14A C15A C16A 118.0(4) . . ?
C14A C15A C17A 122.2(4) . . ?
C16A C15A C17A 119.8(4) . . ?
C11A C16A C15A 122.5(4) . . ?
C11A C16A H16A 118.7 . . ?
C15A C16A H16A 118.7 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C12A C18A H18A 109.5 . . ?
C12A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C12A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C12B C11B C16B 119.6(9) . . ?
C12B C11B B1 121.2(9) . . ?
C16B C11B B1 118.8(8) . . ?
C11B C12B C13B 119.1(9) . . ?
C11B C12B C18B 121.2(8) . . ?
C13B C12B C18B 119.4(9) . . ?
C14B C13B C12B 119.9(9) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C15B C14B C13B 121.4(9) . . ?
C15B C14B H14B 119.3 . . ?
C13B C14B H14B 119.3 . . ?
C16B C15B C14B 117.9(9) . . ?
C16B C15B C17B 122.8(10) . . ?
C14B C15B C17B 119.4(9) . . ?
C15B C16B C11B 121.7(10) . . ?
C15B C16B H16B 119.2 . . ?
C11B C16B H16B 119.2 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C12B C18B H18D 109.5 . . ?
C12B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C12B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C12C C11C C16C 116.9(7) . . ?
C12C C11C B1 122.0(6) . . ?
C16C C11C B1 121.0(6) . . ?
C13C C12C C11C 121.4(8) . . ?
C13C C12C C18C 118.0(8) . . ?
C11C C12C C18C 120.4(7) . . ?
C12C C13C C14C 119.4(9) . . ?
C12C C13C H13C 120.3 . . ?
C14C C13C H13C 120.3 . . ?
C15C C14C C13C 121.3(8) . . ?
C15C C14C H14C 119.4 . . ?
C13C C14C H14C 119.4 . . ?
C14C C15C C16C 117.4(7) . . ?
C14C C15C C17C 121.8(7) . . ?
C16C C15C C17C 120.7(8) . . ?
C15C C16C C11C 123.5(8) . . ?
C15C C16C H16C 118.2 . . ?
C11C C16C H16C 118.2 . . ?
C15C C17C C17C 122.6(12) . 2_675 ?
C15C C17C H17G 109.5 . . ?
C17C C17C H17G 125.7 2_675 . ?
C15C C17C H17H 109.5 . . ?
C17C C17C H17H 68.3 2_675 . ?
H17G C17C H17H 109.5 . . ?
C15C C17C H17I 109.5 . . ?
C17C C17C H17I 41.2 2_675 . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C12C C18C H18G 109.5 . . ?
C12C C18C H18H 109.5 . . ?
H18G C18C H18H 109.5 . . ?
C12C C18C H18I 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C22 Si21 C2 112.48(7) . . ?
C22 Si21 C23 110.34(8) . . ?
C2 Si21 C23 110.33(7) . . ?
C22 Si21 C24 106.98(8) . . ?
C2 Si21 C24 108.20(7) . . ?
C23 Si21 C24 108.35(8) . . ?
Si21 C22 H22A 109.5 . . ?
Si21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si21 C23 H23A 109.5 . . ?
Si21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si21 C24 H24A 109.5 . . ?
Si21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C53 Si51 C52 109.83(8) . . ?
C53 Si51 C5 110.01(7) . . ?
C52 Si51 C5 112.84(7) . . ?
C53 Si51 C54 108.43(8) . . ?
C52 Si51 C54 107.04(9) . . ?
C5 Si51 C54 108.55(7) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C410 C47 C43 112.42(12) . . ?
C410 C47 C48 108.65(13) . . ?
C43 C47 C48 109.84(11) . . ?
C410 C47 C49 108.09(13) . . ?
C43 C47 C49 108.69(12) . . ?
C48 C47 C49 109.09(12) . . ?
C45 C46 C41 121.26(12) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C46 C45 C44 117.82(12) . . ?
C46 C45 C41A 121.02(12) . . ?
C44 C45 C41A 121.16(12) . . ?
C43 C44 C45 122.37(12) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C44 C43 C42 118.18(12) . . ?
C44 C43 C47 122.73(12) . . ?
C42 C43 C47 119.08(11) . . ?
C41 C42 C43 120.96(11) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C42 C41 C46 119.39(12) . . ?
C42 C41 C4 120.81(11) . . ?
C46 C41 C4 119.78(11) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C37 C33 112.23(12) . . ?
C39 C37 C38 108.52(14) . . ?
C33 C37 C38 110.05(11) . . ?
C39 C37 C310 108.55(14) . . ?
C33 C37 C310 108.42(13) . . ?
C38 C37 C310 109.02(13) . . ?
C31 C36 C35 121.19(12) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C34 C35 C36 117.89(12) . . ?
C34 C35 C311 122.66(12) . . ?
C36 C35 C311 119.46(12) . . ?
C35 C34 C33 122.49(12) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C34 C33 C32 118.04(12) . . ?
C34 C33 C37 122.65(12) . . ?
C32 C33 C37 119.28(11) . . ?
C31 C32 C33 120.97(11) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C36 C31 C32 119.41(12) . . ?
C36 C31 C3 119.69(12) . . ?
C32 C31 C3 120.89(11) . . ?
Si51 C52 H52A 109.5 . . ?
Si51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si51 C53 H53A 109.5 . . ?
Si51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si51 C54 H54A 109.5 . . ?
Si51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C37 C310 H31A 109.5 . . ?
C37 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C37 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C312 C311 C314 110.33(16) . . ?
C312 C311 C35 112.59(13) . . ?
C314 C311 C35 109.47(13) . . ?
C312 C311 C313 107.03(15) . . ?
C314 C311 C313 108.48(17) . . ?
C35 C311 C313 108.82(14) . . ?
C311 C312 H31D 109.5 . . ?
C311 C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
C311 C312 H31F 109.5 . . ?
H31D C312 H31F 109.5 . . ?
H31E C312 H31F 109.5 . . ?
C311 C313 H31G 109.5 . . ?
C311 C313 H31H 109.5 . . ?
H31G C313 H31H 109.5 . . ?
C311 C313 H31I 109.5 . . ?
H31G C313 H31I 109.5 . . ?
H31H C313 H31I 109.5 . . ?
C311 C314 H31J 109.5 . . ?
C311 C314 H31K 109.5 . . ?
H31J C314 H31K 109.5 . . ?
C311 C314 H31L 109.5 . . ?
H31J C314 H31L 109.5 . . ?
H31K C314 H31L 109.5 . . ?
C47 C410 H41A 109.5 . . ?
C47 C410 H41B 109.5 . . ?
H41A C410 H41B 109.5 . . ?
C47 C410 H41C 109.5 . . ?
H41A C410 H41C 109.5 . . ?
H41B C410 H41C 109.5 . . ?
C43B C41A C44B 111.4(3) . . ?
C43A C41A C42A 115.9(3) . . ?
C43A C41A C45 110.45(17) . . ?
C43B C41A C45 111.39(18) . . ?
C44B C41A C45 115.04(18) . . ?
C42A C41A C45 113.89(17) . . ?
C43B C41A C42B 106.2(3) . . ?
C44B C41A C42B 105.0(3) . . ?
C45 C41A C42B 107.17(17) . . ?
C43A C41A C44A 107.1(3) . . ?
C42A C41A C44A 103.3(3) . . ?
C45 C41A C44A 104.96(18) . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41A C43A H43A 109.5 . . ?
C41A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C41A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41A C44A H44A 109.5 . . ?
C41A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C41A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C41A C42B H42D 109.5 . . ?
C41A C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41A C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41A C43B H43D 109.5 . . ?
C41A C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41A C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41A C44B H44D 109.5 . . ?
C41A C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41A C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C2_1 C1_1 H1AA_1 109.5 . . ?
C2_1 C1_1 H1BA_1 109.5 . . ?
H1AA_1 C1_1 H1BA_1 109.5 . . ?
C2_1 C1_1 H1CA_1 109.5 . . ?
H1AA_1 C1_1 H1CA_1 109.5 . . ?
H1BA_1 C1_1 H1CA_1 109.5 . . ?
C3_1 C2_1 C1_1 118.1(10) . . ?
C3_1 C2_1 H2AA_1 107.8 . . ?
C1_1 C2_1 H2AA_1 107.8 . . ?
C3_1 C2_1 H2BA_1 107.8 . . ?
C1_1 C2_1 H2BA_1 107.8 . . ?
H2AA_1 C2_1 H2BA_1 107.1 . . ?
C2_1 C3_1 C4_1 116.0(7) . . ?
C2_1 C3_1 H3AA_1 108.3 . . ?
C4_1 C3_1 H3AA_1 108.3 . . ?
C2_1 C3_1 H3BA_1 108.3 . . ?
C4_1 C3_1 H3BA_1 108.3 . . ?
H3AA_1 C3_1 H3BA_1 107.4 . . ?
C5_1 C4_1 C3_1 116.2(8) . . ?
C5_1 C4_1 H4AA_1 108.2 . . ?
C3_1 C4_1 H4AA_1 108.2 . . ?
C5_1 C4_1 H4BA_1 108.2 . . ?
C3_1 C4_1 H4BA_1 108.2 . . ?
H4AA_1 C4_1 H4BA_1 107.4 . . ?
C4_1 C5_1 C6_1 117.4(10) . . ?
C4_1 C5_1 H5AA_1 108.0 . . ?
C6_1 C5_1 H5AA_1 108.0 . . ?
C4_1 C5_1 H5BA_1 108.0 . . ?
C6_1 C5_1 H5BA_1 108.0 . . ?
H5AA_1 C5_1 H5BA_1 107.2 . . ?
C5_1 C6_1 H6AA_1 109.5 . . ?
C5_1 C6_1 H6BA_1 109.5 . . ?
H6AA_1 C6_1 H6BA_1 109.5 . . ?
C5_1 C6_1 H6CA_1 109.5 . . ?
H6AA_1 C6_1 H6CA_1 109.5 . . ?
H6BA_1 C6_1 H6CA_1 109.5 . . ?
C2_2 C1_2 H1AB_2 109.5 . . ?
C2_2 C1_2 H1BB_2 109.5 . . ?
H1AB_2 C1_2 H1BB_2 109.5 . . ?
C2_2 C1_2 H1CB_2 109.5 . . ?
H1AB_2 C1_2 H1CB_2 109.5 . . ?
H1BB_2 C1_2 H1CB_2 109.5 . . ?
C1_2 C2_2 C3_2 119.6(14) . . ?
C1_2 C2_2 H2AB_2 107.4 . . ?
C3_2 C2_2 H2AB_2 107.4 . . ?
C1_2 C2_2 H2BB_2 107.4 . . ?
C3_2 C2_2 H2BB_2 107.4 . . ?
H2AB_2 C2_2 H2BB_2 107.0 . . ?
C2_2 C3_2 C4_2 114.9(8) . . ?
C2_2 C3_2 H3AB_2 108.6 . . ?
C4_2 C3_2 H3AB_2 108.6 . . ?
C2_2 C3_2 H3BB_2 108.6 . . ?
C4_2 C3_2 H3BB_2 108.6 . . ?
H3AB_2 C3_2 H3BB_2 107.5 . . ?
C5_2 C4_2 C3_2 116.5(9) . . ?
C5_2 C4_2 H4AB_2 108.2 . . ?
C3_2 C4_2 H4AB_2 108.2 . . ?
C5_2 C4_2 H4BB_2 108.2 . . ?
C3_2 C4_2 H4BB_2 108.2 . . ?
H4AB_2 C4_2 H4BB_2 107.3 . . ?
C4_2 C5_2 C6_2 114.8(11) . . ?
C4_2 C5_2 H5AB_2 108.6 . . ?
C6_2 C5_2 H5AB_2 108.6 . . ?
C4_2 C5_2 H5BB_2 108.6 . . ?
C6_2 C5_2 H5BB_2 108.6 . . ?
H5AB_2 C5_2 H5BB_2 107.6 . . ?
C5_2 C6_2 H6AB_2 109.5 . . ?
C5_2 C6_2 H6BB_2 109.5 . . ?
H6AB_2 C6_2 H6BB_2 109.5 . . ?
C5_2 C6_2 H6CB_2 109.5 . . ?
H6AB_2 C6_2 H6CB_2 109.5 . . ?
H6BB_2 C6_2 H6CB_2 109.5 . . ?
C2_3 C1_3 H1AC_3 109.5 . . ?
C2_3 C1_3 H1BC_3 109.5 . . ?
H1AC_3 C1_3 H1BC_3 109.5 . . ?
C2_3 C1_3 H1CC_3 109.5 . . ?
H1AC_3 C1_3 H1CC_3 109.5 . . ?
H1BC_3 C1_3 H1CC_3 109.5 . . ?
C3_3 C2_3 C1_3 114.0(15) . . ?
C3_3 C2_3 H2AC_3 108.8 . . ?
C1_3 C2_3 H2AC_3 108.8 . . ?
C3_3 C2_3 H2BC_3 108.8 . . ?
C1_3 C2_3 H2BC_3 108.8 . . ?
H2AC_3 C2_3 H2BC_3 107.7 . . ?
C2_3 C3_3 C4_3 115.9(13) . . ?
C2_3 C3_3 H3AC_3 108.3 . . ?
C4_3 C3_3 H3AC_3 108.3 . . ?
C2_3 C3_3 H3BC_3 108.3 . . ?
C4_3 C3_3 H3BC_3 108.3 . . ?
H3AC_3 C3_3 H3BC_3 107.4 . . ?
C5_3 C4_3 C3_3 112.5(10) . . ?
C5_3 C4_3 H4AC_3 109.1 . . ?
C3_3 C4_3 H4AC_3 109.1 . . ?
C5_3 C4_3 H4BC_3 109.1 . . ?
C3_3 C4_3 H4BC_3 109.1 . . ?
H4AC_3 C4_3 H4BC_3 107.8 . . ?
C6_3 C5_3 C4_3 116.5(17) . . ?
C6_3 C5_3 H5AC_3 108.2 . . ?
C4_3 C5_3 H5AC_3 108.2 . . ?
C6_3 C5_3 H5BC_3 108.2 . . ?
C4_3 C5_3 H5BC_3 108.2 . . ?
H5AC_3 C5_3 H5BC_3 107.3 . . ?
C5_3 C6_3 H6AC_3 109.5 . . ?
C5_3 C6_3 H6BC_3 109.5 . . ?
H6AC_3 C6_3 H6BC_3 109.5 . . ?
C5_3 C6_3 H6CC_3 109.5 . . ?
H6AC_3 C6_3 H6CC_3 109.5 . . ?
H6BC_3 C6_3 H6CC_3 109.5 . . ?

####################################################################### 
# 
# 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. 
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#######################################################################

data_sad_final_a
_database_code_depnum_ccdc_archive 'CCDC 2233798'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;Universitaet Stuttgart
Germany
;
_audit_update_record             
;
2023-01-01 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C34 H45 B Cl2 Si3'
_chemical_formula_moiety         ?
_chemical_formula_weight         619.68
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.592(3)
_cell_length_b                   15.0926(17)
_cell_length_c                   22.907(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.969(2)
_cell_angle_gamma                90
_cell_volume                     7135.6(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      29.15
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.221
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6760
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
;
 Reference: 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   0.865
_shelx_estimated_absorpt_T_max   0.936
_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 600'
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_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            151999
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_theta_min         1.016
_diffrn_reflns_theta_max         29.618
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19995
_reflns_number_gt                18342
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'Bruker APEX2'
_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    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin, the fraction fo the minor component
refining to 0.36. Two reflections, likely affected by the beamstop,
were omitted during refinement: 1 0 0, -1 1 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)+(0.0569P)²+1.7686P] 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         19995
_refine_ls_number_parameters     746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.063
_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 0.96923(2) 0.81515(3) 0.77909(2) 0.02986(11) Uani 1 1 d . . . . .
C1 C 0.87038(7) 0.85491(10) 0.61918(8) 0.0144(3) Uani 1 1 d . . . . .
B1 B 0.82760(8) 0.76259(12) 0.58120(9) 0.0153(3) Uani 1 1 d . . . . .
Si1 Si 0.87989(2) 0.80150(3) 0.69513(2) 0.01616(9) Uani 1 1 d . . . . .
Si2 Si 0.84526(2) 0.97071(3) 0.58771(2) 0.01688(9) Uani 1 1 d . . . . .
Cl2 Cl 0.81336(3) 0.83801(3) 0.72391(3) 0.02982(11) Uani 1 1 d . . . . .
C2 C 0.90975(7) 0.79492(10) 0.60098(8) 0.0135(3) Uani 1 1 d . . . . .
B2 B 0.66915(8) 0.26480(12) 0.75090(9) 0.0146(3) Uani 1 1 d . . . . .
Si3 Si 0.84030(2) 0.58659(3) 0.66915(2) 0.01570(9) Uani 1 1 d . . . . .
Cl3 Cl 0.68468(2) 0.32894(3) 0.91114(2) 0.02685(10) Uani 1 1 d . . . . .
C3 C 0.90431(7) 0.70666(10) 0.61613(8) 0.0137(3) Uani 1 1 d . . . . .
Si4 Si 0.61823(2) 0.29390(3) 0.81571(2) 0.01583(9) Uani 1 1 d . . . . .
C4 C 0.86237(8) 0.69701(10) 0.64844(8) 0.0141(3) Uani 1 1 d . . . . .
Cl4 Cl 0.52917(2) 0.29844(4) 0.81234(3) 0.03041(11) Uani 1 1 d . . . . .
Si5 Si 0.64539(2) 0.47063(3) 0.74183(2) 0.01482(9) Uani 1 1 d . . . . .
C5 C 0.76850(9) 0.99462(13) 0.58951(12) 0.0313(4) Uani 1 1 d . . . . .
H5A H 0.751769 1.052575 0.569131 0.047 Uiso 1 1 calc R U . . .
H5B H 0.777016 0.995099 0.635848 0.047 Uiso 1 1 calc R U . . .
H5C H 0.736426 0.948740 0.564510 0.047 Uiso 1 1 calc R U . . .
Si6 Si 0.66696(2) 0.08255(3) 0.82459(2) 0.01734(9) Uani 1 1 d . . . . .
C6 C 0.90701(9) 1.05455(12) 0.64187(10) 0.0261(4) Uani 1 1 d . . . . .
H6A H 0.942225 1.056505 0.630766 0.039 Uiso 1 1 calc R U . . .
H6B H 0.924510 1.037961 0.688839 0.039 Uiso 1 1 calc R U . . .
H6C H 0.886590 1.113034 0.634331 0.039 Uiso 1 1 calc R U . . .
C9 C 0.91357(9) 0.51503(12) 0.71354(10) 0.0240(4) Uani 1 1 d . . . . .
H9A H 0.929206 0.497770 0.682574 0.036 Uiso 1 1 calc R U . . .
H9B H 0.902385 0.461828 0.730319 0.036 Uiso 1 1 calc R U . . .
H9C H 0.947591 0.547930 0.751025 0.036 Uiso 1 1 calc R U . . .
C8 C 0.80819(9) 0.60771(12) 0.72813(9) 0.0220(3) Uani 1 1 d . . . . .
H8A H 0.768457 0.643033 0.705692 0.033 Uiso 1 1 calc R U . . .
H8B H 0.840633 0.640068 0.767145 0.033 Uiso 1 1 calc R U . . .
H8C H 0.798647 0.551104 0.742482 0.033 Uiso 1 1 calc R U . . .
C7 C 0.82941(10) 0.98127(13) 0.50017(10) 0.0293(4) Uani 1 1 d . . . . .
H7A H 0.793995 0.941455 0.471388 0.044 Uiso 1 1 calc R U . . .
H7B H 0.868594 0.965398 0.497925 0.044 Uiso 1 1 calc R U . . .
H7C H 0.817305 1.042536 0.485070 0.044 Uiso 1 1 calc R U . . .
C10 C 0.77832(9) 0.52612(13) 0.59396(10) 0.0244(4) Uani 1 1 d . . . . .
H10A H 0.745611 0.568111 0.563624 0.037 Uiso 1 1 calc R U . . .
H10B H 0.757435 0.480892 0.607797 0.037 Uiso 1 1 calc R U . . .
H10C H 0.799424 0.497684 0.571061 0.037 Uiso 1 1 calc R U . . .
C11 C 0.94917(7) 0.82393(10) 0.56956(8) 0.0141(3) Uani 1 1 d . . . . .
C12 C 0.99408(7) 0.89109(11) 0.60230(8) 0.0158(3) Uani 1 1 d . . . . .
H12 H 0.996054 0.917765 0.640806 0.019 Uiso 1 1 calc R U . . .
C14 C 1.03122(8) 0.88157(11) 0.52195(9) 0.0186(3) Uani 1 1 d . . . . .
H14 H 1.058562 0.901999 0.505058 0.022 Uiso 1 1 calc R U . . .
C13 C 1.03628(8) 0.91993(11) 0.57958(8) 0.0173(3) Uani 1 1 d . . . . .
C16 C 0.94684(8) 0.78453(11) 0.51330(8) 0.0165(3) Uani 1 1 d . . . . .
H16 H 0.917523 0.737153 0.491752 0.020 Uiso 1 1 calc R U . . .
C15 C 0.98694(8) 0.81377(11) 0.48836(9) 0.0184(3) Uani 1 1 d . . . . .
C17 C 1.08675(9) 0.98886(13) 0.61770(10) 0.0238(4) Uani 1 1 d . . . . .
H17A H 1.098915 1.019127 0.587543 0.036 Uiso 1 1 calc R U . . .
H17B H 1.125042 0.960334 0.653737 0.036 Uiso 1 1 calc R U . . .
H17C H 1.069231 1.032088 0.636710 0.036 Uiso 1 1 calc R U . . .
C19 C 0.93460(7) 0.63089(10) 0.60044(8) 0.0147(3) Uani 1 1 d . . . . .
C18 C 0.98246(10) 0.77354(13) 0.42598(10) 0.0266(4) Uani 1 1 d . . . . .
H18A H 0.940590 0.743650 0.400693 0.040 Uiso 1 1 calc R U . . .
H18B H 1.017520 0.730478 0.438240 0.040 Uiso 1 1 calc R U . . .
H18C H 0.986354 0.820346 0.398481 0.040 Uiso 1 1 calc R U . . .
C20 C 0.89957(8) 0.57109(11) 0.54883(8) 0.0172(3) Uani 1 1 d . . . . .
H20 H 0.854418 0.579636 0.520547 0.021 Uiso 1 1 calc R U . . .
C22 C 0.99716(9) 0.48885(11) 0.58018(9) 0.0211(3) Uani 1 1 d . . . . .
H22 H 1.018650 0.440194 0.573089 0.025 Uiso 1 1 calc R U . . .
C21 C 0.93063(8) 0.49877(11) 0.53861(9) 0.0194(3) Uani 1 1 d . . . . .
C26 C 1.10460(9) 0.53469(13) 0.67663(11) 0.0278(4) Uani 1 1 d . . . . .
H26A H 1.119405 0.483677 0.661153 0.042 Uiso 1 1 calc R U . . .
H26B H 1.113034 0.523974 0.722341 0.042 Uiso 1 1 calc R U . . .
H26C H 1.127943 0.587907 0.675686 0.042 Uiso 1 1 calc R U . . .
C25 C 0.89287(10) 0.43223(14) 0.48466(11) 0.0299(4) Uani 1 1 d . . . . .
H25A H 0.858344 0.462585 0.445934 0.045 Uiso 1 1 calc R U . . .
H25B H 0.873756 0.388153 0.501402 0.045 Uiso 1 1 calc R U . . .
H25C H 0.921913 0.402593 0.471502 0.045 Uiso 1 1 calc R U . . .
C24 C 1.00116(8) 0.61876(11) 0.64148(9) 0.0167(3) Uani 1 1 d . . . . .
H24 H 1.024892 0.659574 0.676553 0.020 Uiso 1 1 calc R U . . .
C23 C 1.03303(8) 0.54777(11) 0.63162(9) 0.0193(3) Uani 1 1 d . . . . .
C27 C 0.76729(8) 0.74964(10) 0.51010(8) 0.0156(3) Uani 1 1 d . . . . .
C28 C 0.70448(8) 0.74220(11) 0.50256(9) 0.0203(4) Uani 1 1 d . . . . .
C29 C 0.65171(8) 0.73192(13) 0.43850(10) 0.0276(4) Uani 1 1 d . . . . .
H29 H 0.609353 0.727034 0.433273 0.033 Uiso 1 1 calc R U . . .
C30 C 0.65973(10) 0.72871(13) 0.38276(10) 0.0311(5) Uani 1 1 d . . . . .
H30 H 0.622978 0.721138 0.339969 0.037 Uiso 1 1 calc R U . . .
C31 C 0.72101(10) 0.73642(13) 0.38841(9) 0.0263(4) Uani 1 1 d . . . . .
C33 C 0.69196(9) 0.74670(13) 0.56091(11) 0.0257(4) Uani 1 1 d . . . . .
H33A H 0.645193 0.750176 0.544605 0.039 Uiso 1 1 calc R U . . .
H33B H 0.713122 0.799356 0.587691 0.039 Uiso 1 1 calc R U . . .
H33C H 0.709406 0.693518 0.588456 0.039 Uiso 1 1 calc R U . . .
C34 C 0.73104(12) 0.73362(16) 0.32812(10) 0.0375(5) Uani 1 1 d . . . . .
H34A H 0.748043 0.675421 0.325402 0.056 Uiso 1 1 calc R U . . .
H34B H 0.761982 0.779727 0.332146 0.056 Uiso 1 1 calc R U . . .
H34C H 0.689602 0.743882 0.287683 0.056 Uiso 1 1 calc R U . . .
C35 C 0.62396(7) 0.35313(10) 0.74894(8) 0.0134(3) Uani 1 1 d . . . . .
C36 C 0.58495(7) 0.29333(10) 0.69110(8) 0.0124(3) Uani 1 1 d . . . . .
C37 C 0.59408(7) 0.20389(11) 0.71033(8) 0.0143(3) Uani 1 1 d . . . . .
C38 C 0.63870(8) 0.19358(10) 0.78412(8) 0.0142(3) Uani 1 1 d . . . . .
C39 C 0.72250(8) 0.49599(12) 0.81899(9) 0.0231(4) Uani 1 1 d . . . . .
H39A H 0.755980 0.453841 0.823464 0.035 Uiso 1 1 calc R U . . .
H39B H 0.715770 0.491122 0.857856 0.035 Uiso 1 1 calc R U . . .
H39C H 0.736358 0.556349 0.816263 0.035 Uiso 1 1 calc R U . . .
C40 C 0.65766(9) 0.48397(12) 0.66760(9) 0.0221(3) Uani 1 1 d . . . . .
H40A H 0.618093 0.466450 0.627224 0.033 Uiso 1 1 calc R U . . .
H40B H 0.693720 0.446402 0.672877 0.033 Uiso 1 1 calc R U . . .
H40C H 0.667590 0.546054 0.663786 0.033 Uiso 1 1 calc R U . . .
C41 C 0.58274(9) 0.55144(12) 0.73685(10) 0.0253(4) Uani 1 1 d . . . . .
H41A H 0.548309 0.556743 0.690424 0.038 Uiso 1 1 calc R U . . .
H41B H 0.602942 0.609468 0.753044 0.038 Uiso 1 1 calc R U . . .
H41C H 0.564244 0.530320 0.764492 0.038 Uiso 1 1 calc R U . . .
C42 C 0.59663(9) 0.00595(12) 0.79926(10) 0.0241(4) Uani 1 1 d . . . . .
H42A H 0.581456 -0.014213 0.753389 0.036 Uiso 1 1 calc R U . . .
H42B H 0.561487 0.037201 0.801820 0.036 Uiso 1 1 calc R U . . .
H42C H 0.610074 -0.045287 0.829283 0.036 Uiso 1 1 calc R U . . .
C43 C 0.70581(9) 0.09868(13) 0.91707(9) 0.0261(4) Uani 1 1 d . . . . .
H43A H 0.743018 0.138563 0.931707 0.039 Uiso 1 1 calc R U . . .
H43B H 0.720443 0.041331 0.939495 0.039 Uiso 1 1 calc R U . . .
H43C H 0.674284 0.124578 0.928410 0.039 Uiso 1 1 calc R U . . .
C44 C 0.72776(9) 0.03043(13) 0.80482(11) 0.0278(4) Uani 1 1 d . . . . .
H44A H 0.705201 0.001710 0.761028 0.042 Uiso 1 1 calc R U . . .
H44B H 0.752953 -0.013847 0.838926 0.042 Uiso 1 1 calc R U . . .
H44C H 0.756933 0.076179 0.804173 0.042 Uiso 1 1 calc R U . . .
C45 C 0.54401(7) 0.32389(10) 0.62121(8) 0.0140(3) Uani 1 1 d . . . . .
C46 C 0.50052(7) 0.39260(11) 0.61113(8) 0.0152(3) Uani 1 1 d . . . . .
H46 H 0.498927 0.417740 0.648331 0.018 Uiso 1 1 calc R U . . .
C47 C 0.45948(8) 0.42474(11) 0.54731(8) 0.0175(3) Uani 1 1 d . . . . .
C48 C 0.46336(8) 0.38805(12) 0.49376(8) 0.0203(3) Uani 1 1 d . . . . .
H48 H 0.436724 0.411151 0.450266 0.024 Uiso 1 1 calc R U . . .
C49 C 0.50536(9) 0.31814(11) 0.50217(9) 0.0195(3) Uani 1 1 d . . . . .
C50 C 0.54504(8) 0.28559(10) 0.56630(8) 0.0165(3) Uani 1 1 d . . . . .
H50 H 0.573001 0.236944 0.572655 0.020 Uiso 1 1 calc R U . . .
C51 C 0.41075(9) 0.49618(13) 0.53667(10) 0.0255(4) Uani 1 1 d . . . . .
H51A H 0.399727 0.528184 0.495301 0.038 Uiso 1 1 calc R U . . .
H51B H 0.429296 0.537574 0.574337 0.038 Uiso 1 1 calc R U . . .
H51C H 0.371548 0.469227 0.533467 0.038 Uiso 1 1 calc R U . . .
C52 C 0.50862(11) 0.27860(13) 0.44324(9) 0.0293(4) Uani 1 1 d . . . . .
H52A H 0.477402 0.229912 0.424562 0.044 Uiso 1 1 calc R U . . .
H52B H 0.552412 0.256017 0.457863 0.044 Uiso 1 1 calc R U . . .
H52C H 0.498175 0.324248 0.409093 0.044 Uiso 1 1 calc R U . . .
C53 C 0.56389(7) 0.12883(10) 0.66416(8) 0.0146(3) Uani 1 1 d . . . . .
C54 C 0.49786(8) 0.11464(11) 0.64090(9) 0.0167(3) Uani 1 1 d . . . . .
H54 H 0.474274 0.154096 0.653478 0.020 Uiso 1 1 calc R U . . .
C55 C 0.46647(8) 0.04314(11) 0.59948(9) 0.0200(3) Uani 1 1 d . . . . .
C56 C 0.50236(9) -0.01431(12) 0.58241(9) 0.0227(4) Uani 1 1 d . . . . .
H56 H 0.481298 -0.063545 0.554366 0.027 Uiso 1 1 calc R U . . .
C57 C 0.56830(9) -0.00147(11) 0.60537(9) 0.0212(3) Uani 1 1 d . . . . .
C58 C 0.59896(8) 0.07161(11) 0.64623(9) 0.0183(3) Uani 1 1 d . . . . .
H58 H 0.643704 0.082044 0.661681 0.022 Uiso 1 1 calc R U . . .
C59 C 0.39498(9) 0.02878(14) 0.57411(11) 0.0289(4) Uani 1 1 d . . . . .
H59A H 0.370893 0.081353 0.549470 0.043 Uiso 1 1 calc R U . . .
H59B H 0.387274 0.018511 0.611943 0.043 Uiso 1 1 calc R U . . .
H59C H 0.380360 -0.022848 0.544466 0.043 Uiso 1 1 calc R U . . .
C60 C 0.60692(11) -0.06664(14) 0.58872(11) 0.0325(5) Uani 1 1 d . . . . .
H60A H 0.578010 -0.097263 0.547005 0.049 Uiso 1 1 calc R U . . .
H60B H 0.627388 -0.110077 0.624834 0.049 Uiso 1 1 calc R U . . .
H60C H 0.640432 -0.034893 0.583499 0.049 Uiso 1 1 calc R U . . .
C61 C 0.72901(8) 0.26231(11) 0.73743(8) 0.0153(3) Uani 1 1 d . . . . .
C62 C 0.72018(8) 0.26180(11) 0.67239(9) 0.0182(3) Uani 1 1 d . . . . .
H62 H 0.677264 0.258567 0.636138 0.022 Uiso 1 1 calc R U . . .
C63 C 0.77143(9) 0.26580(12) 0.65835(10) 0.0232(4) Uani 1 1 d . . . . .
C64 C 0.83397(9) 0.27152(12) 0.71187(11) 0.0267(4) Uani 1 1 d . . . . .
H64 H 0.869864 0.275419 0.703938 0.032 Uiso 1 1 calc R U . . .
C65 C 0.84406(8) 0.27156(12) 0.77647(11) 0.0252(4) Uani 1 1 d . . . . .
H65 H 0.887122 0.275350 0.812369 0.030 Uiso 1 1 calc R U . . .
C66 C 0.79281(8) 0.26618(11) 0.79067(9) 0.0184(3) Uani 1 1 d . . . . .
C67 C 0.75846(12) 0.26595(15) 0.58693(11) 0.0336(5) Uani 1 1 d . . . . .
H67A H 0.714079 0.245702 0.557482 0.050 Uiso 1 1 calc R U . . .
H67B H 0.789070 0.226104 0.582703 0.050 Uiso 1 1 calc R U . . .
H67C H 0.763807 0.326149 0.574301 0.050 Uiso 1 1 calc R U . . .
C68 C 0.80748(8) 0.26498(13) 0.86255(9) 0.0233(4) Uani 1 1 d . . . . .
H68A H 0.787208 0.316377 0.871152 0.035 Uiso 1 1 calc R U . . .
H68B H 0.854472 0.267346 0.891901 0.035 Uiso 1 1 calc R U . . .
H68C H 0.790276 0.210448 0.871265 0.035 Uiso 1 1 calc R U . . .
C32 C 0.77351(9) 0.74683(12) 0.45233(9) 0.0212(4) Uani 1 1 d . . . . .
H32 H 0.815600 0.752276 0.456920 0.025 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 Si1 2.0632(7) . ?
C1 C2 1.494(2) . ?
C1 B1 1.693(2) . ?
C1 Si1 1.8300(17) . ?
C1 Si2 1.8739(17) . ?
B1 C27 1.572(2) . ?
B1 C4 1.674(2) . ?
B1 C3 1.796(2) . ?
B1 C2 1.830(2) . ?
B1 Si1 2.3577(19) . ?
Si1 C4 1.8368(16) . ?
Si1 Cl2 2.0503(7) . ?
Si2 C7 1.860(2) . ?
Si2 C5 1.866(2) . ?
Si2 C6 1.8740(18) . ?
C2 C3 1.398(2) . ?
C2 C11 1.491(2) . ?
B2 C61 1.585(2) . ?
B2 C38 1.667(2) . ?
B2 C35 1.694(2) . ?
B2 C37 1.803(2) . ?
B2 C36 1.836(2) . ?
B2 Si4 2.360(2) . ?
Si3 C9 1.8671(18) . ?
Si3 C8 1.8686(19) . ?
Si3 C10 1.8703(19) . ?
Si3 C4 1.8742(17) . ?
Cl3 Si4 2.0484(7) . ?
C3 C19 1.482(2) . ?
C3 C4 1.502(2) . ?
Si4 C35 1.8321(16) . ?
Si4 C38 1.8405(17) . ?
Si4 Cl4 2.0660(7) . ?
Si5 C39 1.8615(18) . ?
Si5 C40 1.8685(19) . ?
Si5 C35 1.8727(16) . ?
Si5 C41 1.8768(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
Si6 C42 1.8691(18) . ?
Si6 C43 1.872(2) . ?
Si6 C44 1.874(2) . ?
Si6 C38 1.8743(16) . ?
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 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.394(2) . ?
C11 C16 1.396(2) . ?
C12 C13 1.398(2) . ?
C12 H12 0.9500 . ?
C14 C13 1.393(2) . ?
C14 C15 1.397(2) . ?
C14 H14 0.9500 . ?
C13 C17 1.502(2) . ?
C16 C15 1.393(2) . ?
C16 H16 0.9500 . ?
C15 C18 1.508(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C20 1.396(2) . ?
C19 C24 1.397(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.396(2) . ?
C20 H20 0.9500 . ?
C22 C23 1.389(3) . ?
C22 C21 1.395(2) . ?
C22 H22 0.9500 . ?
C21 C25 1.504(3) . ?
C26 C23 1.505(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 C23 1.389(2) . ?
C24 H24 0.9500 . ?
C27 C32 1.401(3) . ?
C27 C28 1.411(2) . ?
C28 C29 1.399(2) . ?
C28 C33 1.504(3) . ?
C29 C30 1.379(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(2) . ?
C31 C34 1.511(3) . ?
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 C36 1.495(2) . ?
C36 C37 1.404(2) . ?
C36 C45 1.487(2) . ?
C37 C53 1.476(2) . ?
C37 C38 1.505(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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 C50 1.395(2) . ?
C45 C46 1.397(2) . ?
C46 C47 1.392(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(3) . ?
C47 C51 1.507(2) . ?
C48 C49 1.395(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(2) . ?
C49 C52 1.512(3) . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.388(2) . ?
C53 C54 1.397(2) . ?
C54 C55 1.390(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.394(3) . ?
C55 C59 1.510(2) . ?
C56 C57 1.394(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.400(2) . ?
C57 C60 1.510(3) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.401(2) . ?
C61 C66 1.406(2) . ?
C62 C63 1.395(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(3) . ?
C63 C67 1.512(3) . ?
C64 C65 1.380(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.398(3) . ?
C65 H65 0.9500 . ?
C66 C68 1.510(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C32 H32 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 C1 B1 69.77(11) . . ?
C2 C1 Si1 101.06(11) . . ?
B1 C1 Si1 83.92(9) . . ?
C2 C1 Si2 125.55(12) . . ?
B1 C1 Si2 124.83(11) . . ?
Si1 C1 Si2 130.31(9) . . ?
C27 B1 C4 132.39(14) . . ?
C27 B1 C1 130.54(14) . . ?
C4 B1 C1 96.28(12) . . ?
C27 B1 C3 127.91(14) . . ?
C4 B1 C3 51.17(9) . . ?
C1 B1 C3 86.37(11) . . ?
C27 B1 C2 127.47(14) . . ?
C4 B1 C2 86.66(11) . . ?
C1 B1 C2 49.99(9) . . ?
C3 B1 C2 45.35(8) . . ?
C27 B1 Si1 154.64(13) . . ?
C4 B1 Si1 50.82(7) . . ?
C1 B1 Si1 50.52(7) . . ?
C3 B1 Si1 75.51(8) . . ?
C2 B1 Si1 74.69(8) . . ?
C1 Si1 C4 86.29(7) . . ?
C1 Si1 Cl2 115.27(6) . . ?
C4 Si1 Cl2 115.25(6) . . ?
C1 Si1 Cl1 116.21(6) . . ?
C4 Si1 Cl1 117.95(6) . . ?
Cl2 Si1 Cl1 105.60(3) . . ?
C1 Si1 B1 45.56(7) . . ?
C4 Si1 B1 44.93(7) . . ?
Cl2 Si1 B1 110.56(5) . . ?
Cl1 Si1 B1 143.83(5) . . ?
C7 Si2 C5 108.46(10) . . ?
C7 Si2 C1 110.83(8) . . ?
C5 Si2 C1 107.53(8) . . ?
C7 Si2 C6 109.98(10) . . ?
C5 Si2 C6 107.83(10) . . ?
C1 Si2 C6 112.06(8) . . ?
C3 C2 C11 123.60(15) . . ?
C3 C2 C1 111.35(14) . . ?
C11 C2 C1 125.04(14) . . ?
C3 C2 B1 66.04(11) . . ?
C11 C2 B1 142.39(13) . . ?
C1 C2 B1 60.24(10) . . ?
C61 B2 C38 134.03(14) . . ?
C61 B2 C35 128.46(14) . . ?
C38 B2 C35 96.58(12) . . ?
C61 B2 C37 129.26(14) . . ?
C38 B2 C37 51.23(9) . . ?
C35 B2 C37 86.51(11) . . ?
C61 B2 C36 127.16(13) . . ?
C38 B2 C36 86.68(11) . . ?
C35 B2 C36 49.92(9) . . ?
C37 B2 C36 45.37(8) . . ?
C61 B2 Si4 154.14(12) . . ?
C38 B2 Si4 50.92(8) . . ?
C35 B2 Si4 50.54(7) . . ?
C37 B2 Si4 75.34(8) . . ?
C36 B2 Si4 74.29(8) . . ?
C9 Si3 C8 107.31(9) . . ?
C9 Si3 C10 108.90(9) . . ?
C8 Si3 C10 109.83(9) . . ?
C9 Si3 C4 110.78(8) . . ?
C8 Si3 C4 106.92(8) . . ?
C10 Si3 C4 112.95(8) . . ?
C2 C3 C19 124.19(15) . . ?
C2 C3 C4 112.10(14) . . ?
C19 C3 C4 123.69(14) . . ?
C2 C3 B1 68.61(11) . . ?
C19 C3 B1 139.01(13) . . ?
C4 C3 B1 60.20(10) . . ?
C35 Si4 C38 86.20(7) . . ?
C35 Si4 Cl3 115.92(6) . . ?
C38 Si4 Cl3 114.90(6) . . ?
C35 Si4 Cl4 115.94(5) . . ?
C38 Si4 Cl4 117.93(6) . . ?
Cl3 Si4 Cl4 105.67(3) . . ?
C35 Si4 B2 45.55(7) . . ?
C38 Si4 B2 44.69(7) . . ?
Cl3 Si4 B2 111.09(5) . . ?
Cl4 Si4 B2 143.24(5) . . ?
C3 C4 B1 68.63(11) . . ?
C3 C4 Si1 100.80(10) . . ?
B1 C4 Si1 84.25(10) . . ?
C3 C4 Si3 122.75(11) . . ?
B1 C4 Si3 133.35(11) . . ?
Si1 C4 Si3 128.88(9) . . ?
C39 Si5 C40 109.33(9) . . ?
C39 Si5 C35 107.03(8) . . ?
C40 Si5 C35 110.40(8) . . ?
C39 Si5 C41 107.63(9) . . ?
C40 Si5 C41 109.83(9) . . ?
C35 Si5 C41 112.51(8) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C42 Si6 C43 107.82(9) . . ?
C42 Si6 C44 109.49(9) . . ?
C43 Si6 C44 108.39(9) . . ?
C42 Si6 C38 110.47(8) . . ?
C43 Si6 C38 107.77(8) . . ?
C44 Si6 C38 112.73(8) . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.10(15) . . ?
C12 C11 C2 116.31(14) . . ?
C16 C11 C2 124.44(14) . . ?
C11 C12 C13 121.27(16) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C13 C14 C15 121.63(16) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C13 C12 118.30(15) . . ?
C14 C13 C17 121.27(15) . . ?
C12 C13 C17 120.42(16) . . ?
C15 C16 C11 120.85(15) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C16 C15 C14 118.79(16) . . ?
C16 C15 C18 120.74(16) . . ?
C14 C15 C18 120.47(16) . . ?
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 . . ?
C20 C19 C24 119.77(15) . . ?
C20 C19 C3 123.17(14) . . ?
C24 C19 C3 117.03(15) . . ?
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 . . ?
C19 C20 C21 120.26(15) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C23 C22 C21 122.17(16) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C21 C20 118.55(16) . . ?
C22 C21 C25 120.80(17) . . ?
C20 C21 C25 120.64(16) . . ?
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 . . ?
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 C24 C19 120.80(16) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C24 C23 C22 118.45(15) . . ?
C24 C23 C26 120.38(17) . . ?
C22 C23 C26 121.16(16) . . ?
C32 C27 C28 117.79(16) . . ?
C32 C27 B1 121.74(16) . . ?
C28 C27 B1 120.46(15) . . ?
C29 C28 C27 119.06(18) . . ?
C29 C28 C33 118.63(17) . . ?
C27 C28 C33 122.30(16) . . ?
C30 C29 C28 121.56(18) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 120.86(17) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 117.45(19) . . ?
C30 C31 C34 121.88(18) . . ?
C32 C31 C34 120.7(2) . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 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 . . ?
C36 C35 B2 69.99(11) . . ?
C36 C35 Si4 100.53(10) . . ?
B2 C35 Si4 83.91(9) . . ?
C36 C35 Si5 124.80(11) . . ?
B2 C35 Si5 123.68(11) . . ?
Si4 C35 Si5 131.83(9) . . ?
C37 C36 C45 123.85(14) . . ?
C37 C36 C35 111.55(14) . . ?
C45 C36 C35 124.54(13) . . ?
C37 C36 B2 66.07(11) . . ?
C45 C36 B2 141.25(13) . . ?
C35 C36 B2 60.09(10) . . ?
C36 C37 C53 124.44(14) . . ?
C36 C37 C38 111.67(14) . . ?
C53 C37 C38 123.88(14) . . ?
C36 C37 B2 68.56(11) . . ?
C53 C37 B2 140.63(14) . . ?
C38 C37 B2 59.72(10) . . ?
C37 C38 B2 69.05(11) . . ?
C37 C38 Si4 100.52(10) . . ?
B2 C38 Si4 84.39(10) . . ?
C37 C38 Si6 122.38(11) . . ?
B2 C38 Si6 132.32(12) . . ?
Si4 C38 Si6 129.74(9) . . ?
Si5 C39 H39A 109.5 . . ?
Si5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si5 C40 H40A 109.5 . . ?
Si5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si5 C41 H41A 109.5 . . ?
Si5 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si5 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si6 C42 H42A 109.5 . . ?
Si6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si6 C43 H43A 109.5 . . ?
Si6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si6 C44 H44A 109.5 . . ?
Si6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 119.37(15) . . ?
C50 C45 C36 123.81(14) . . ?
C46 C45 C36 116.77(15) . . ?
C47 C46 C45 120.91(16) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 C46 118.60(15) . . ?
C48 C47 C51 120.92(15) . . ?
C46 C47 C51 120.47(16) . . ?
C47 C48 C49 121.72(15) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C50 C49 C48 118.78(16) . . ?
C50 C49 C52 120.21(17) . . ?
C48 C49 C52 121.01(16) . . ?
C49 C50 C45 120.53(15) . . ?
C49 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 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 . . ?
C58 C53 C54 120.39(15) . . ?
C58 C53 C37 122.64(14) . . ?
C54 C53 C37 116.91(15) . . ?
C55 C54 C53 120.41(16) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 118.63(16) . . ?
C54 C55 C59 120.04(17) . . ?
C56 C55 C59 121.33(16) . . ?
C57 C56 C55 121.77(16) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C56 C57 C58 118.86(17) . . ?
C56 C57 C60 120.93(17) . . ?
C58 C57 C60 120.18(17) . . ?
C53 C58 C57 119.93(15) . . ?
C53 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 117.91(16) . . ?
C62 C61 B2 121.30(14) . . ?
C66 C61 B2 120.67(15) . . ?
C63 C62 C61 123.08(17) . . ?
C63 C62 H62 118.5 . . ?
C61 C62 H62 118.5 . . ?
C64 C63 C62 117.86(18) . . ?
C64 C63 C67 121.75(18) . . ?
C62 C63 C67 120.38(19) . . ?
C65 C64 C63 120.22(17) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 122.00(18) . . ?
C64 C65 H65 119.0 . . ?
C66 C65 H65 119.0 . . ?
C65 C66 C61 118.90(17) . . ?
C65 C66 C68 119.15(16) . . ?
C61 C66 C68 121.95(16) . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C63 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 . . ?
C31 C32 C27 123.29(18) . . ?
C31 C32 H32 118.4 . . ?
C27 C32 H32 118.4 . . ?

####################################################################### 
# 
# 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_JS168
_database_code_depnum_ccdc_archive 'CCDC 2233796'
loop_
_audit_author_name
_audit_author_address
'Christian Sindlinger'
;Universitaet Stuttgart
Germany
;
_audit_update_record             
;
2023-01-01 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C34 H45 B Si2'
_chemical_formula_moiety         ?
_chemical_formula_weight         520.69
_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                   8.7268(4)
_cell_length_b                   11.9752(5)
_cell_length_c                   16.8842(8)
_cell_angle_alpha                72.238(2)
_cell_angle_beta                 79.568(2)
_cell_angle_gamma                73.411(2)
_cell_volume                     1601.88(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9680
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      36.11
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7001
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   
;
Reference: 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   ?
_shelx_estimated_absorpt_T_max   ?
_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 600'
_diffrn_radiation_probe          x-ray
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  CMOS-PHOTONIII
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            130940
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_theta_min         1.273
_diffrn_reflns_theta_max         28.279
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7951
_reflns_number_gt                7504
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A number of inner reflections were likely affected by the beamstop
and omitted for the refinement: -1-13,1-12,011,100,002
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+0.8635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7951
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.329
_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'

_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
Si1 Si 0.45058(4) 0.63414(3) 0.12734(2) 0.02046(9) Uani 1 1 d . . . . .
C1 C 0.49378(14) 0.71581(11) 0.19593(7) 0.0175(2) Uani 1 1 d . . . . .
B1 B 0.39899(16) 0.84314(12) 0.21142(8) 0.0180(2) Uani 1 1 d . . . . .
Si2 Si 0.43059(4) 0.99546(3) 0.32528(2) 0.02008(9) Uani 1 1 d . . . . .
C2 C 0.60619(14) 0.67161(10) 0.25133(7) 0.0163(2) Uani 1 1 d . . . . .
C3 C 0.59181(14) 0.75560(10) 0.30625(7) 0.0165(2) Uani 1 1 d . . . . .
C4 C 0.47042(14) 0.85709(11) 0.28732(7) 0.0180(2) Uani 1 1 d . . . . .
C5 C 0.5547(2) 0.67557(17) 0.01950(9) 0.0416(4) Uani 1 1 d . . . . .
H5A H 0.528714 0.632282 -0.015056 0.062 Uiso 1 1 calc R U . . .
H5B H 0.671175 0.653205 0.022192 0.062 Uiso 1 1 calc R U . . .
H5C H 0.518887 0.762938 -0.005159 0.062 Uiso 1 1 calc R U . . .
C6 C 0.22859(18) 0.67517(14) 0.12220(11) 0.0347(3) Uani 1 1 d . . . . .
H6A H 0.188501 0.763376 0.107902 0.052 Uiso 1 1 calc R U . . .
H6B H 0.175682 0.639347 0.176616 0.052 Uiso 1 1 calc R U . . .
H6C H 0.205201 0.644306 0.079385 0.052 Uiso 1 1 calc R U . . .
C7 C 0.51015(18) 0.46546(12) 0.16901(9) 0.0284(3) Uani 1 1 d . . . . .
H7A H 0.467246 0.428247 0.136447 0.043 Uiso 1 1 calc R U . . .
H7B H 0.466714 0.442337 0.227758 0.043 Uiso 1 1 calc R U . . .
H7C H 0.627643 0.437578 0.164625 0.043 Uiso 1 1 calc R U . . .
C8 C 0.24368(18) 1.01010(13) 0.39989(9) 0.0304(3) Uani 1 1 d . . . . .
H8A H 0.223108 1.085122 0.416436 0.046 Uiso 1 1 calc R U . . .
H8B H 0.257607 0.940899 0.449568 0.046 Uiso 1 1 calc R U . . .
H8C H 0.152502 1.011928 0.372706 0.046 Uiso 1 1 calc R U . . .
C9 C 0.40331(16) 1.13038(12) 0.23220(8) 0.0241(3) Uani 1 1 d . . . . .
H9A H 0.498073 1.121539 0.191271 0.036 Uiso 1 1 calc R U . . .
H9B H 0.389863 1.203680 0.249811 0.036 Uiso 1 1 calc R U . . .
H9C H 0.307718 1.136560 0.206799 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5974(2) 0.99982(13) 0.37952(10) 0.0325(3) Uani 1 1 d . . . . .
H10A H 0.700843 0.974414 0.347916 0.049 Uiso 1 1 calc R U . . .
H10B H 0.594801 0.944938 0.436010 0.049 Uiso 1 1 calc R U . . .
H10C H 0.583634 1.082382 0.382982 0.049 Uiso 1 1 calc R U . . .
C11 C 0.27072(14) 0.93871(11) 0.15654(8) 0.0197(2) Uani 1 1 d . . . . .
C12 C 0.30394(15) 0.96818(11) 0.06924(8) 0.0208(2) Uani 1 1 d . . . . .
H12 H 0.403482 0.928109 0.045221 0.025 Uiso 1 1 calc R U . . .
C13 C 0.19515(16) 1.05456(12) 0.01670(8) 0.0228(2) Uani 1 1 d . . . . .
C14 C 0.04809(16) 1.10918(12) 0.05299(9) 0.0266(3) Uani 1 1 d . . . . .
H14 H -0.027585 1.167616 0.017856 0.032 Uiso 1 1 calc R U . . .
C15 C 0.00821(15) 1.08107(12) 0.13896(9) 0.0263(3) Uani 1 1 d . . . . .
C16 C 0.12148(15) 0.99735(12) 0.19024(8) 0.0229(2) Uani 1 1 d . . . . .
H16 H 0.097002 0.979711 0.249227 0.028 Uiso 1 1 calc R U . . .
C17 C 0.23477(19) 1.08643(14) -0.07689(9) 0.0313(3) Uani 1 1 d . . . . .
H17A H 0.138592 1.098189 -0.103701 0.047 Uiso 1 1 calc R U . . .
H17B H 0.319757 1.020668 -0.092367 0.047 Uiso 1 1 calc R U . . .
H17C H 0.271730 1.161175 -0.095468 0.047 Uiso 1 1 calc R U . . .
C18 C -0.15516(18) 1.13894(17) 0.17569(12) 0.0418(4) Uani 1 1 d . . . . .
H18A H -0.207631 1.208529 0.132915 0.063 Uiso 1 1 calc R U . . .
H18B H -0.142980 1.166017 0.222914 0.063 Uiso 1 1 calc R U . . .
H18C H -0.220996 1.079867 0.195093 0.063 Uiso 1 1 calc R U . . .
C19 C 0.70507(14) 0.72203(11) 0.37032(8) 0.0186(2) Uani 1 1 d . . . . .
C20 C 0.64820(15) 0.69992(11) 0.45442(8) 0.0216(2) Uani 1 1 d . . . . .
H20 H 0.536407 0.707527 0.470558 0.026 Uiso 1 1 calc R U . . .
C21 C 0.75317(17) 0.66658(12) 0.51578(8) 0.0246(3) Uani 1 1 d . . . . .
C22 C 0.91597(17) 0.65648(12) 0.49059(9) 0.0260(3) Uani 1 1 d . . . . .
H22 H 0.988435 0.632958 0.531846 0.031 Uiso 1 1 calc R U . . .
C23 C 0.97603(16) 0.67991(12) 0.40638(9) 0.0244(3) Uani 1 1 d . . . . .
C24 C 0.86952(15) 0.71056(12) 0.34657(8) 0.0215(2) Uani 1 1 d . . . . .
H24 H 0.909004 0.723811 0.289070 0.026 Uiso 1 1 calc R U . . .
C25 C 0.6901(2) 0.64486(16) 0.60716(9) 0.0347(3) Uani 1 1 d . . . . .
H25A H 0.632236 0.722205 0.618867 0.052 Uiso 1 1 calc R U . . .
H25B H 0.780205 0.606773 0.641441 0.052 Uiso 1 1 calc R U . . .
H25C H 0.616883 0.591497 0.620484 0.052 Uiso 1 1 calc R U . . .
C26 C 1.15233(17) 0.67477(16) 0.38090(10) 0.0350(3) Uani 1 1 d . . . . .
H26A H 1.182768 0.658435 0.325985 0.053 Uiso 1 1 calc R U . . .
H26B H 1.216071 0.610138 0.422226 0.053 Uiso 1 1 calc R U . . .
H26C H 1.172628 0.752384 0.377959 0.053 Uiso 1 1 calc R U . . .
C27 C 0.73124(13) 0.55604(11) 0.26059(7) 0.0170(2) Uani 1 1 d . . . . .
C28 C 0.73004(14) 0.46207(11) 0.33374(7) 0.0192(2) Uani 1 1 d . . . . .
H28 H 0.655459 0.475281 0.380466 0.023 Uiso 1 1 calc R U . . .
C29 C 0.83673(15) 0.34911(11) 0.33919(8) 0.0208(2) Uani 1 1 d . . . . .
C30 C 0.95131(15) 0.33365(11) 0.27165(8) 0.0223(2) Uani 1 1 d . . . . .
H30 H 1.026640 0.257632 0.275573 0.027 Uiso 1 1 calc R U . . .
C31 C 0.95824(14) 0.42678(11) 0.19854(8) 0.0211(2) Uani 1 1 d . . . . .
C32 C 0.84644(14) 0.53758(11) 0.19365(8) 0.0193(2) Uani 1 1 d . . . . .
H32 H 0.848622 0.601629 0.143962 0.023 Uiso 1 1 calc R U . . .
C33 C 0.82364(17) 0.24398(12) 0.41474(9) 0.0272(3) Uani 1 1 d . . . . .
H33A H 0.776448 0.188349 0.400559 0.041 Uiso 1 1 calc R U . . .
H33B H 0.755079 0.273949 0.460402 0.041 Uiso 1 1 calc R U . . .
H33C H 0.930890 0.201320 0.432345 0.041 Uiso 1 1 calc R U . . .
C34 C 1.07963(17) 0.40611(13) 0.12547(9) 0.0289(3) Uani 1 1 d . . . . .
H34A H 1.070537 0.335470 0.110582 0.043 Uiso 1 1 calc R U . . .
H34B H 1.188101 0.391862 0.140692 0.043 Uiso 1 1 calc R U . . .
H34C H 1.059222 0.477562 0.077590 0.043 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
Si1 C6 1.8690(15) . ?
Si1 C5 1.8693(16) . ?
Si1 C1 1.8708(12) . ?
Si1 C7 1.8738(14) . ?
C1 C2 1.3604(16) . ?
C1 B1 1.5883(17) . ?
B1 C11 1.5552(17) . ?
B1 C4 1.5931(17) . ?
Si2 C9 1.8717(13) . ?
Si2 C8 1.8723(15) . ?
Si2 C10 1.8747(15) . ?
Si2 C4 1.8750(12) . ?
C2 C27 1.4826(16) . ?
C2 C3 1.5305(16) . ?
C3 C4 1.3609(16) . ?
C3 C19 1.4845(16) . ?
C11 C16 1.4023(17) . ?
C11 C12 1.4027(17) . ?
C12 C13 1.3937(17) . ?
C13 C14 1.390(2) . ?
C13 C17 1.5073(19) . ?
C14 C15 1.388(2) . ?
C15 C16 1.3951(18) . ?
C15 C18 1.5084(19) . ?
C19 C20 1.3868(17) . ?
C19 C24 1.3971(17) . ?
C20 C21 1.3980(17) . ?
C21 C22 1.389(2) . ?
C21 C25 1.5102(19) . ?
C22 C23 1.3949(19) . ?
C23 C24 1.3920(17) . ?
C23 C26 1.5094(19) . ?
C27 C28 1.3949(17) . ?
C27 C32 1.3967(16) . ?
C28 C29 1.3933(17) . ?
C29 C30 1.3945(18) . ?
C29 C33 1.5082(18) . ?
C30 C31 1.3938(18) . ?
C31 C32 1.3937(17) . ?
C31 C34 1.5063(17) . ?

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
C6 Si1 C5 109.52(9) . . ?
C6 Si1 C1 108.38(6) . . ?
C5 Si1 C1 111.39(7) . . ?
C6 Si1 C7 106.02(7) . . ?
C5 Si1 C7 108.10(8) . . ?
C1 Si1 C7 113.25(6) . . ?
C2 C1 B1 104.00(10) . . ?
C2 C1 Si1 126.50(9) . . ?
B1 C1 Si1 129.17(9) . . ?
C11 B1 C1 125.01(11) . . ?
C11 B1 C4 127.49(11) . . ?
C1 B1 C4 107.32(10) . . ?
C9 Si2 C8 108.74(6) . . ?
C9 Si2 C10 107.60(7) . . ?
C8 Si2 C10 107.10(7) . . ?
C9 Si2 C4 107.79(6) . . ?
C8 Si2 C4 111.35(6) . . ?
C10 Si2 C4 114.10(6) . . ?
C1 C2 C27 126.13(10) . . ?
C1 C2 C3 112.40(10) . . ?
C27 C2 C3 121.48(10) . . ?
C4 C3 C19 127.91(11) . . ?
C4 C3 C2 112.18(10) . . ?
C19 C3 C2 119.90(10) . . ?
C3 C4 B1 103.99(10) . . ?
C3 C4 Si2 126.81(9) . . ?
B1 C4 Si2 127.83(9) . . ?
C16 C11 C12 117.84(11) . . ?
C16 C11 B1 122.99(11) . . ?
C12 C11 B1 119.17(11) . . ?
C13 C12 C11 121.92(12) . . ?
C14 C13 C12 118.10(12) . . ?
C14 C13 C17 120.92(12) . . ?
C12 C13 C17 120.97(12) . . ?
C15 C14 C13 122.10(12) . . ?
C14 C15 C16 118.61(12) . . ?
C14 C15 C18 120.43(13) . . ?
C16 C15 C18 120.96(14) . . ?
C15 C16 C11 121.38(12) . . ?
C20 C19 C24 119.58(11) . . ?
C20 C19 C3 120.01(11) . . ?
C24 C19 C3 120.40(11) . . ?
C19 C20 C21 120.89(12) . . ?
C22 C21 C20 118.46(12) . . ?
C22 C21 C25 120.91(12) . . ?
C20 C21 C25 120.62(13) . . ?
C21 C22 C23 121.81(12) . . ?
C24 C23 C22 118.62(12) . . ?
C24 C23 C26 120.90(13) . . ?
C22 C23 C26 120.47(12) . . ?
C23 C24 C19 120.60(12) . . ?
C28 C27 C32 119.13(11) . . ?
C28 C27 C2 120.87(10) . . ?
C32 C27 C2 119.89(11) . . ?
C29 C28 C27 120.89(11) . . ?
C28 C29 C30 118.63(11) . . ?
C28 C29 C33 120.77(12) . . ?
C30 C29 C33 120.54(12) . . ?
C31 C30 C29 121.74(11) . . ?
C32 C31 C30 118.41(11) . . ?
C32 C31 C34 120.99(12) . . ?
C30 C31 C34 120.55(11) . . ?
C31 C32 C27 121.11(11) . . ?

