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

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

data_1j
_database_code_depnum_ccdc_archive 'CCDC 2158546'
loop_
_audit_author_name
_audit_author_address
'Maxime Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H34 Br2 S2 Si6'
_chemical_formula_sum            'C20 H34 Br2 S2 Si6'
_chemical_formula_weight         666.95

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.2430(8)
_cell_length_b                   8.33206(19)
_cell_length_c                   18.2305(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.890(4)
_cell_angle_gamma                90
_cell_volume                     3089.19(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    11148
_cell_measurement_theta_min      2.7210
_cell_measurement_theta_max      27.6640

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    3.001
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.604
_oxdiff_exptl_absorpt_empirical_full_max 1.505
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_reflns_number            22208
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.003
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3551
_reflns_number_gt                3249
_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       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0209P)²+2.7304P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3551
_refine_ls_number_parameters     144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0471
_refine_ls_wR_factor_gt          0.0458
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.47001(7) -0.46990(17) 0.84862(8) 0.0185(3) Uani 1 1 d . . . . .
C2 C 0.50495(7) -0.35205(18) 0.89866(8) 0.0203(3) Uani 1 1 d . . . . .
H2 H 0.536805 -0.369286 0.951693 0.024 Uiso 1 1 calc R U . . .
C3 C 0.48791(7) -0.19958(17) 0.86176(8) 0.0198(3) Uani 1 1 d . . . . .
H3 H 0.507792 -0.102789 0.887920 0.024 Uiso 1 1 calc R U . . .
C4 C 0.44041(7) -0.20352(16) 0.78527(8) 0.0163(3) Uani 1 1 d . . . . .
C5 C 0.41255(7) -0.06665(16) 0.73298(8) 0.0170(3) Uani 1 1 d . . . . .
H5 H 0.431856 0.034722 0.752775 0.020 Uiso 1 1 calc R U . . .
C6 C 0.36311(7) -0.06669(16) 0.66049(8) 0.0156(3) Uani 1 1 d . . . . .
H6 H 0.343991 -0.167212 0.638797 0.019 Uiso 1 1 calc R U . . .
C7 C 0.25347(8) 0.2340(2) 0.71962(9) 0.0254(3) Uani 1 1 d . . . . .
H7A H 0.213901 0.264804 0.727333 0.038 Uiso 1 1 calc R U . . .
H7B H 0.285364 0.322083 0.736855 0.038 Uiso 1 1 calc R U . . .
H7C H 0.272852 0.138037 0.751543 0.038 Uiso 1 1 calc R U . . .
C8 C 0.16733(7) 0.02553(19) 0.57604(10) 0.0249(3) Uani 1 1 d . . . . .
H8A H 0.185575 -0.072307 0.606872 0.037 Uiso 1 1 calc R U . . .
H8B H 0.154903 0.004373 0.518868 0.037 Uiso 1 1 calc R U . . .
H8C H 0.128418 0.059061 0.584573 0.037 Uiso 1 1 calc R U . . .
C9 C 0.25188(7) 0.58693(17) 0.57790(9) 0.0214(3) Uani 1 1 d . . . . .
H9A H 0.234647 0.687011 0.548704 0.032 Uiso 1 1 calc R U . . .
H9B H 0.292265 0.556694 0.571985 0.032 Uiso 1 1 calc R U . . .
H9C H 0.261524 0.602376 0.634859 0.032 Uiso 1 1 calc R U . . .
C10 C 0.11223(7) 0.4888(2) 0.54760(9) 0.0239(3) Uani 1 1 d . . . . .
H10A H 0.121504 0.498521 0.604745 0.036 Uiso 1 1 calc R U . . .
H10B H 0.077430 0.409211 0.522782 0.036 Uiso 1 1 calc R U . . .
H10C H 0.097851 0.592969 0.521320 0.036 Uiso 1 1 calc R U . . .
Si1 Si 0.32862(2) 0.11660(4) 0.59839(2) 0.01304(8) Uani 1 1 d . . . . .
H1 H 0.3727(8) 0.243(2) 0.6316(10) 0.031(5) Uiso 1 1 d . . . . .
Si2 Si 0.23093(2) 0.18978(4) 0.61026(2) 0.01405(8) Uani 1 1 d . . . . .
Si3 Si 0.18893(2) 0.42315(4) 0.53596(2) 0.01341(8) Uani 1 1 d . . . . .
S1 S 0.41590(2) -0.40004(4) 0.75668(2) 0.01747(8) Uani 1 1 d . . . . .
Br1 Br 0.47393(2) -0.68979(2) 0.87146(2) 0.02981(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.351(2) . ?
C1 S1 1.7212(14) . ?
C1 Br1 1.8730(14) . ?
C2 C3 1.415(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.3670(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.4543(19) . ?
C4 S1 1.7377(14) . ?
C5 C6 1.3337(19) . ?
C5 H5 0.9500 . ?
C6 Si1 1.8705(14) . ?
C6 H6 0.9500 . ?
C7 Si2 1.8848(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.8838(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si3 1.8816(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si3 1.8836(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Si1 Si3 2.3424(5) 7_556 ?
Si1 Si2 2.3497(5) . ?
Si1 H1 1.402(18) . ?
Si2 Si3 2.3374(5) . ?

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 S1 113.32(11) . . ?
C2 C1 Br1 126.76(11) . . ?
S1 C1 Br1 119.90(8) . . ?
C1 C2 C3 111.18(13) . . ?
C1 C2 H2 124.4 . . ?
C3 C2 H2 124.4 . . ?
C4 C3 C2 114.26(13) . . ?
C4 C3 H3 122.9 . . ?
C2 C3 H3 122.9 . . ?
C3 C4 C5 126.73(13) . . ?
C3 C4 S1 110.34(11) . . ?
C5 C4 S1 122.93(10) . . ?
C6 C5 C4 127.65(13) . . ?
C6 C5 H5 116.2 . . ?
C4 C5 H5 116.2 . . ?
C5 C6 Si1 124.82(11) . . ?
C5 C6 H6 117.6 . . ?
Si1 C6 H6 117.6 . . ?
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 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 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 . . ?
C6 Si1 Si3 111.79(5) . 7_556 ?
C6 Si1 Si2 108.91(5) . . ?
Si3 Si1 Si2 111.362(19) 7_556 . ?
C6 Si1 H1 108.1(7) . . ?
Si3 Si1 H1 110.5(7) 7_556 . ?
Si2 Si1 H1 106.0(7) . . ?
C8 Si2 C7 109.55(7) . . ?
C8 Si2 Si3 110.01(5) . . ?
C7 Si2 Si3 108.85(5) . . ?
C8 Si2 Si1 112.30(5) . . ?
C7 Si2 Si1 106.76(5) . . ?
Si3 Si2 Si1 109.273(19) . . ?
C9 Si3 C10 107.60(7) . . ?
C9 Si3 Si2 108.11(5) . . ?
C10 Si3 Si2 110.13(5) . . ?
C9 Si3 Si1 107.99(5) . 7_556 ?
C10 Si3 Si1 112.58(5) . 7_556 ?
Si2 Si3 Si1 110.28(2) . 7_556 ?
C1 S1 C4 90.91(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 -0.26(16) . . . . ?
Br1 C1 C2 C3 -178.38(11) . . . . ?
C1 C2 C3 C4 0.49(19) . . . . ?
C2 C3 C4 C5 179.31(13) . . . . ?
C2 C3 C4 S1 -0.49(17) . . . . ?
C3 C4 C5 C6 -174.88(15) . . . . ?
S1 C4 C5 C6 4.9(2) . . . . ?
C4 C5 C6 Si1 178.06(11) . . . . ?
C5 C6 Si1 Si3 135.69(12) . . . 7_556 ?
C5 C6 Si1 Si2 -100.84(12) . . . . ?
C2 C1 S1 C4 -0.01(12) . . . . ?
Br1 C1 S1 C4 178.25(9) . . . . ?
C3 C4 S1 C1 0.28(12) . . . . ?
C5 C4 S1 C1 -179.52(12) . . . . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_1e
_database_code_depnum_ccdc_archive 'CCDC 2158548'
loop_
_audit_author_name
_audit_author_address
'Maxime Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H44 O2 Si6'
_chemical_formula_sum            'C26 H44 O2 Si6'
_chemical_formula_weight         557.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   10.3662(5)
_cell_length_b                   11.2796(6)
_cell_length_c                   14.0764(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.466(4)
_cell_angle_gamma                90
_cell_volume                     1645.37(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    2479
_cell_measurement_theta_min      5.0120
_cell_measurement_theta_max      67.7400

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    2.528
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.822
_oxdiff_exptl_absorpt_empirical_full_max 1.312
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_reflns_number            9929
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.266
_diffrn_reflns_theta_max         67.224
_diffrn_reflns_theta_full        67.224
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2958
_reflns_number_gt                2235
_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       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0695P)²+0.6746P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2958
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3194(3) 0.5083(3) 1.0347(2) 0.0358(7) Uani 1 1 d . . . . .
H1A H -0.262066 0.560371 1.072125 0.054 Uiso 1 1 calc R U . . .
H1B H -0.381701 0.471041 1.076544 0.054 Uiso 1 1 calc R U . . .
H1C H -0.365646 0.554990 0.985960 0.054 Uiso 1 1 calc R U . . .
C2 C -0.1521(3) 0.4567(3) 0.9300(2) 0.0302(6) Uani 1 1 d . . . . .
C3 C -0.0810(3) 0.3681(3) 0.8872(2) 0.0341(7) Uani 1 1 d . . . . .
H3 H -0.098909 0.287265 0.900501 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0149(3) 0.3963(3) 0.8257(2) 0.0318(7) Uani 1 1 d . . . . .
H4 H 0.062182 0.334457 0.796765 0.038 Uiso 1 1 calc R U . . .
C5 C 0.0447(3) 0.5148(3) 0.8047(2) 0.0306(7) Uani 1 1 d . . . . .
C6 C -0.0288(3) 0.6028(3) 0.8489(2) 0.0310(6) Uani 1 1 d . . . . .
H6 H -0.011283 0.683839 0.836353 0.037 Uiso 1 1 calc R U . . .
C7 C -0.1262(3) 0.5740(3) 0.9103(2) 0.0327(7) Uani 1 1 d . . . . .
H7 H -0.175120 0.634987 0.938872 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1475(3) 0.5494(3) 0.7403(2) 0.0334(7) Uani 1 1 d . . . . .
H8 H 0.169791 0.631080 0.739964 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2134(3) 0.4794(3) 0.6820(2) 0.0329(7) Uani 1 1 d . . . . .
H9 H 0.190505 0.397939 0.679467 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2450(4) 0.3582(3) 0.4098(3) 0.0471(9) Uani 1 1 d . . . . .
H10A H 0.172225 0.332328 0.447789 0.071 Uiso 1 1 calc R U . . .
H10B H 0.318963 0.305819 0.422194 0.071 Uiso 1 1 calc R U . . .
H10C H 0.220371 0.355013 0.342214 0.071 Uiso 1 1 calc R U . . .
C11 C 0.1475(3) 0.6144(3) 0.4182(3) 0.0421(8) Uani 1 1 d . . . . .
H11A H 0.122433 0.609252 0.350685 0.063 Uiso 1 1 calc R U . . .
H11B H 0.170949 0.696333 0.433943 0.063 Uiso 1 1 calc R U . . .
H11C H 0.075111 0.589438 0.456842 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4308(4) 0.5685(3) 0.2235(2) 0.0410(8) Uani 1 1 d . . . . .
H12A H 0.354657 0.616574 0.207144 0.062 Uiso 1 1 calc R U . . .
H12B H 0.414267 0.485729 0.205727 0.062 Uiso 1 1 calc R U . . .
H12C H 0.505096 0.598136 0.188975 0.062 Uiso 1 1 calc R U . . .
C13 C 0.4967(4) 0.7395(3) 0.3830(3) 0.0454(9) Uani 1 1 d . . . . .
H13A H 0.579090 0.763637 0.356394 0.068 Uiso 1 1 calc R U . . .
H13B H 0.500038 0.750782 0.452024 0.068 Uiso 1 1 calc R U . . .
H13C H 0.426920 0.787750 0.354990 0.068 Uiso 1 1 calc R U . . .
O1 O -0.2452(2) 0.4190(2) 0.99025(15) 0.0352(5) Uani 1 1 d . . . . .
Si1 Si 0.34756(8) 0.53008(8) 0.60490(6) 0.0307(2) Uani 1 1 d . . . . .
H1 H 0.374(4) 0.653(4) 0.622(3) 0.050(11) Uiso 1 1 d . . . . .
Si2 Si 0.29003(8) 0.51456(8) 0.44311(6) 0.0300(2) Uani 1 1 d . . . . .
Si3 Si 0.46590(8) 0.57802(7) 0.35509(6) 0.0293(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.422(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.368(4) . ?
C2 C7 1.380(4) . ?
C2 C3 1.389(5) . ?
C3 C4 1.372(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(4) . ?
C5 C8 1.469(4) . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.339(5) . ?
C8 H8 0.9500 . ?
C9 Si1 1.874(3) . ?
C9 H9 0.9500 . ?
C10 Si2 1.880(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si2 1.883(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si3 1.882(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si3 1.888(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Si1 Si3 2.3425(12) 3_666 ?
Si1 Si2 2.3459(12) . ?
Si1 H1 1.44(4) . ?
Si2 Si3 2.3423(12) . ?

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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 124.5(3) . . ?
O1 C2 C3 115.9(3) . . ?
C7 C2 C3 119.7(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 117.0(3) . . ?
C4 C5 C8 123.3(3) . . ?
C6 C5 C8 119.7(3) . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C2 C7 C6 119.9(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C5 127.7(3) . . ?
C9 C8 H8 116.2 . . ?
C5 C8 H8 116.2 . . ?
C8 C9 Si1 125.0(3) . . ?
C8 C9 H9 117.5 . . ?
Si1 C9 H9 117.5 . . ?
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 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 O1 C1 116.8(3) . . ?
C9 Si1 Si3 108.80(11) . 3_666 ?
C9 Si1 Si2 111.42(10) . . ?
Si3 Si1 Si2 112.48(4) 3_666 . ?
C9 Si1 H1 109.8(15) . . ?
Si3 Si1 H1 107.9(16) 3_666 . ?
Si2 Si1 H1 106.3(16) . . ?
C10 Si2 C11 109.01(17) . . ?
C10 Si2 Si3 110.27(13) . . ?
C11 Si2 Si3 109.63(12) . . ?
C10 Si2 Si1 111.54(13) . . ?
C11 Si2 Si1 108.37(12) . . ?
Si3 Si2 Si1 107.98(4) . . ?
C12 Si3 C13 106.69(17) . . ?
C12 Si3 Si2 111.69(12) . . ?
C13 Si3 Si2 108.33(13) . . ?
C12 Si3 Si1 110.15(12) . 3_666 ?
C13 Si3 Si1 108.53(12) . 3_666 ?
Si2 Si3 Si1 111.26(4) . 3_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -179.8(3) . . . . ?
C7 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C5 C8 179.2(3) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C8 C5 C6 C7 -179.8(3) . . . . ?
O1 C2 C7 C6 179.4(3) . . . . ?
C3 C2 C7 C6 -0.7(4) . . . . ?
C5 C6 C7 C2 0.6(5) . . . . ?
C4 C5 C8 C9 11.0(5) . . . . ?
C6 C5 C8 C9 -169.3(3) . . . . ?
C5 C8 C9 Si1 -177.8(2) . . . . ?
C7 C2 O1 C1 0.1(4) . . . . ?
C3 C2 O1 C1 -179.8(3) . . . . ?
C8 C9 Si1 Si3 121.6(3) . . . 3_666 ?
C8 C9 Si1 Si2 -113.9(3) . . . . ?

_refine_diff_density_max         0.918
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2158547'
loop_
_audit_author_name
_audit_author_address
'Maxime Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H40 Si6'
_chemical_formula_sum            'C24 H40 Si6'
_chemical_formula_weight         497.10

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   36.3350(8)
_cell_length_b                   6.64881(13)
_cell_length_c                   18.7594(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.565(2)
_cell_angle_gamma                90
_cell_volume                     4510.62(16)
_cell_formula_units_Z            6
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    24285
_cell_measurement_theta_min      2.9690
_cell_measurement_theta_max      27.9420

_exptl_crystal_description       'thick plate'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.544
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    0.287
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.668
_oxdiff_exptl_absorpt_empirical_full_max 2.189
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_reflns_number            44126
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10362
_reflns_number_gt                8191
_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       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0272P)²+2.5144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10362
_refine_ls_number_parameters     427
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.46339(5) 1.1622(3) 0.33176(10) 0.0280(4) Uani 1 1 d . . . . .
H1A H 0.453030 1.293444 0.328967 0.034 Uiso 1 1 calc R U . . .
C2A C 0.48956(5) 1.1139(3) 0.38807(11) 0.0315(4) Uani 1 1 d . . . . .
H2A H 0.497019 1.212031 0.423359 0.038 Uiso 1 1 calc R U . . .
C3A C 0.50474(5) 0.9236(3) 0.39282(10) 0.0305(4) Uani 1 1 d . . . . .
H3A H 0.522292 0.890065 0.431874 0.037 Uiso 1 1 calc R U . . .
C4A C 0.49440(5) 0.7811(3) 0.34063(10) 0.0294(4) Uani 1 1 d . . . . .
H4A H 0.505126 0.650717 0.343532 0.035 Uiso 1 1 calc R U . . .
C5A C 0.46829(5) 0.8298(3) 0.28403(10) 0.0276(4) Uani 1 1 d . . . . .
H5A H 0.461375 0.732173 0.248226 0.033 Uiso 1 1 calc R U . . .
C6A C 0.45211(4) 1.0208(3) 0.27931(10) 0.0238(4) Uani 1 1 d . . . . .
C7A C 0.42379(5) 1.0782(3) 0.22033(10) 0.0235(4) Uani 1 1 d . . . . .
H7A H 0.418565 1.217543 0.214557 0.028 Uiso 1 1 calc R U . . .
C8A C 0.40504(5) 0.9534(3) 0.17487(10) 0.0229(4) Uani 1 1 d . . . . .
H8A H 0.409300 0.813540 0.181997 0.028 Uiso 1 1 calc R U . . .
C9A C 0.44170(5) 1.0186(3) -0.01085(11) 0.0282(4) Uani 1 1 d . . . . .
H9A1 H 0.457145 0.998848 0.034395 0.042 Uiso 1 1 calc R U . . .
H9A2 H 0.438771 1.162870 -0.020470 0.042 Uiso 1 1 calc R U . . .
H9A3 H 0.453513 0.954861 -0.049866 0.042 Uiso 1 1 calc R U . . .
C10A C 0.40143(5) 0.6219(3) 0.00666(11) 0.0324(5) Uani 1 1 d . . . . .
H10A H 0.414139 0.569105 -0.033128 0.049 Uiso 1 1 calc R U . . .
H10B H 0.377242 0.556794 0.006835 0.049 Uiso 1 1 calc R U . . .
H10C H 0.416299 0.594219 0.052018 0.049 Uiso 1 1 calc R U . . .
C11A C 0.37580(5) 0.8417(4) -0.18606(11) 0.0372(5) Uani 1 1 d . . . . .
H11A H 0.360949 0.877345 -0.230677 0.056 Uiso 1 1 calc R U . . .
H11B H 0.375165 0.695620 -0.179241 0.056 Uiso 1 1 calc R U . . .
H11C H 0.401404 0.885189 -0.188615 0.056 Uiso 1 1 calc R U . . .
C12A C 0.35436(5) 1.2472(3) -0.12725(12) 0.0332(5) Uani 1 1 d . . . . .
H12A H 0.379290 1.297155 -0.132900 0.050 Uiso 1 1 calc R U . . .
H12B H 0.344487 1.317061 -0.087222 0.050 Uiso 1 1 calc R U . . .
H12C H 0.338265 1.272269 -0.171346 0.050 Uiso 1 1 calc R U . . .
C13A C 0.26463(4) 0.9329(3) -0.17630(10) 0.0223(4) Uani 1 1 d . . . . .
H13A H 0.266561 1.067245 -0.192784 0.027 Uiso 1 1 calc R U . . .
C14A C 0.23944(4) 0.8142(3) -0.21164(9) 0.0211(4) Uani 1 1 d . . . . .
H14A H 0.238208 0.679685 -0.194925 0.025 Uiso 1 1 calc R U . . .
C15A C 0.21334(4) 0.8687(3) -0.27370(9) 0.0218(4) Uani 1 1 d . . . . .
C16A C 0.18545(5) 0.7327(3) -0.29732(10) 0.0264(4) Uani 1 1 d . . . . .
H16A H 0.184127 0.606210 -0.274145 0.032 Uiso 1 1 calc R U . . .
C17A C 0.15964(5) 0.7805(3) -0.35435(11) 0.0318(5) Uani 1 1 d . . . . .
H17A H 0.140616 0.687370 -0.369292 0.038 Uiso 1 1 calc R U . . .
C18A C 0.16137(5) 0.9620(3) -0.38946(11) 0.0330(5) Uani 1 1 d . . . . .
H18A H 0.143733 0.993581 -0.428584 0.040 Uiso 1 1 calc R U . . .
C19A C 0.18906(5) 1.0979(3) -0.36722(11) 0.0317(5) Uani 1 1 d . . . . .
H19A H 0.190401 1.223110 -0.391210 0.038 Uiso 1 1 calc R U . . .
C20A C 0.21485(5) 1.0517(3) -0.31002(10) 0.0265(4) Uani 1 1 d . . . . .
H20A H 0.233773 1.145761 -0.295362 0.032 Uiso 1 1 calc R U . . .
C21A C 0.22556(5) 0.8644(3) 0.01253(11) 0.0318(5) Uani 1 1 d . . . . .
H21A H 0.214343 0.923518 0.053115 0.048 Uiso 1 1 calc R U . . .
H21B H 0.228329 0.718984 0.019749 0.048 Uiso 1 1 calc R U . . .
H21C H 0.209660 0.890093 -0.031762 0.048 Uiso 1 1 calc R U . . .
C22A C 0.26666(5) 1.2602(3) -0.00683(11) 0.0279(4) Uani 1 1 d . . . . .
H22A H 0.252010 1.286833 -0.052503 0.042 Uiso 1 1 calc R U . . .
H22B H 0.291013 1.323490 -0.007025 0.042 Uiso 1 1 calc R U . . .
H22C H 0.253924 1.315826 0.032464 0.042 Uiso 1 1 calc R U . . .
C23A C 0.31106(5) 0.6311(3) 0.12611(11) 0.0294(4) Uani 1 1 d . . . . .
H23A H 0.327417 0.599280 0.169274 0.044 Uiso 1 1 calc R U . . .
H23B H 0.319875 0.562268 0.084827 0.044 Uiso 1 1 calc R U . . .
H23C H 0.285883 0.586307 0.132394 0.044 Uiso 1 1 calc R U . . .
C24A C 0.29287(5) 1.0407(3) 0.18929(10) 0.0283(4) Uani 1 1 d . . . . .
H24A H 0.266784 1.005704 0.191176 0.042 Uiso 1 1 calc R U . . .
H24B H 0.295231 1.186709 0.184080 0.042 Uiso 1 1 calc R U . . .
H24C H 0.307146 0.997146 0.233603 0.042 Uiso 1 1 calc R U . . .
Si1 Si 0.37099(2) 1.02814(7) 0.09799(3) 0.01954(11) Uani 1 1 d . . . . .
H1 H 0.3705(5) 1.236(3) 0.0961(10) 0.023 Uiso 1 1 d . U . . .
Si2 Si 0.39492(2) 0.90171(7) -0.00436(3) 0.01893(11) Uani 1 1 d . . . . .
Si3 Si 0.35637(2) 0.96993(7) -0.10862(3) 0.01952(11) Uani 1 1 d . . . . .
Si4 Si 0.29643(2) 0.85428(7) -0.09669(3) 0.02040(11) Uani 1 1 d . . . . .
H4 H 0.2956(5) 0.644(3) -0.0936(10) 0.024 Uiso 1 1 d . U . . .
Si5 Si 0.27250(2) 0.98113(7) 0.00579(3) 0.01951(11) Uani 1 1 d . . . . .
Si6 Si 0.31106(2) 0.91118(7) 0.11043(3) 0.01900(11) Uani 1 1 d . . . . .
C1B C 0.14513(5) 0.2857(3) 0.29422(10) 0.0267(4) Uani 1 1 d . . . . .
H1B H 0.144605 0.408895 0.268478 0.032 Uiso 1 1 calc R U . . .
C2B C 0.17189(5) 0.2558(3) 0.35140(11) 0.0332(5) Uani 1 1 d . . . . .
H2B H 0.189689 0.357559 0.364005 0.040 Uiso 1 1 calc R U . . .
C3B C 0.17268(5) 0.0783(3) 0.38998(11) 0.0346(5) Uani 1 1 d . . . . .
H3B H 0.190969 0.057651 0.429015 0.042 Uiso 1 1 calc R U . . .
C4B C 0.14662(5) -0.0687(3) 0.37124(11) 0.0337(5) Uani 1 1 d . . . . .
H4B H 0.146889 -0.190237 0.397935 0.040 Uiso 1 1 calc R U . . .
C5B C 0.12014(5) -0.0405(3) 0.31392(10) 0.0283(4) Uani 1 1 d . . . . .
H5B H 0.102512 -0.143275 0.301513 0.034 Uiso 1 1 calc R U . . .
C6B C 0.11901(4) 0.1371(3) 0.27416(9) 0.0213(4) Uani 1 1 d . . . . .
C7B C 0.09185(4) 0.1721(3) 0.21148(9) 0.0219(4) Uani 1 1 d . . . . .
H7B H 0.090475 0.305285 0.193038 0.026 Uiso 1 1 calc R U . . .
C8B C 0.06907(4) 0.0379(3) 0.17793(9) 0.0212(4) Uani 1 1 d . . . . .
H8B H 0.069388 -0.095155 0.196479 0.025 Uiso 1 1 calc R U . . .
C9B C 0.10807(5) 0.0931(3) -0.01147(11) 0.0297(4) Uani 1 1 d . . . . .
H9B1 H 0.123826 0.074284 0.033458 0.045 Uiso 1 1 calc R U . . .
H9B2 H 0.104351 0.237172 -0.020551 0.045 Uiso 1 1 calc R U . . .
H9B3 H 0.119996 0.032618 -0.050957 0.045 Uiso 1 1 calc R U . . .
C10B C 0.06876(5) -0.3107(3) 0.00761(11) 0.0269(4) Uani 1 1 d . . . . .
H10D H 0.082013 -0.363610 -0.031426 0.040 Uiso 1 1 calc R U . . .
H10E H 0.044648 -0.377014 0.007012 0.040 Uiso 1 1 calc R U . . .
H10F H 0.083221 -0.336611 0.053539 0.040 Uiso 1 1 calc R U . . .
C11B C 0.04138(5) -0.0780(3) -0.18930(11) 0.0320(4) Uani 1 1 d . . . . .
H11D H 0.026842 -0.030476 -0.232772 0.048 Uiso 1 1 calc R U . . .
H11E H 0.039775 -0.224854 -0.186643 0.048 Uiso 1 1 calc R U . . .
H11F H 0.067271 -0.038022 -0.190595 0.048 Uiso 1 1 calc R U . . .
C12B C 0.02013(5) 0.3165(3) -0.12183(11) 0.0320(4) Uani 1 1 d . . . . .
H12D H 0.044735 0.368046 -0.129285 0.048 Uiso 1 1 calc R U . . .
H12E H 0.011471 0.380359 -0.079440 0.048 Uiso 1 1 calc R U . . .
H12F H 0.002894 0.346998 -0.163902 0.048 Uiso 1 1 calc R U . . .
Si7 Si 0.03649(2) 0.09346(7) 0.09673(3) 0.01929(11) Uani 1 1 d . . . . .
H7 H 0.0348(5) 0.305(3) 0.0925(10) 0.023 Uiso 1 1 d . U . . .
Si8 Si 0.06185(2) -0.03182(7) -0.00448(3) 0.01853(11) Uani 1 1 d . . . . .
Si9 Si 0.02262(2) 0.03662(7) -0.10817(3) 0.01884(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.388(3) . ?
C1A C6A 1.393(3) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.380(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.388(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.392(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.399(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.486(2) . ?
C7A C8A 1.329(2) . ?
C7A H7A 0.9500 . ?
C8A Si1 1.8740(18) . ?
C8A H8A 0.9500 . ?
C9A Si2 1.8834(18) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A Si2 1.8843(19) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A Si3 1.880(2) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A Si3 1.877(2) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.335(2) . ?
C13A Si4 1.8719(18) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.474(2) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.398(2) . ?
C15A C20A 1.399(3) . ?
C16A C17A 1.390(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.379(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.386(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.389(3) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A Si5 1.8891(18) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A Si5 1.8800(19) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A Si6 1.8850(19) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A Si6 1.8859(19) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
Si1 Si2 2.3396(7) . ?
Si1 Si6 2.3451(6) . ?
Si1 H1 1.385(19) . ?
Si2 Si3 2.3372(7) . ?
Si3 Si4 2.3406(6) . ?
Si4 Si5 2.3427(7) . ?
Si4 H4 1.400(19) . ?
Si5 Si6 2.3451(7) . ?
C1B C2B 1.390(3) . ?
C1B C6B 1.396(2) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.383(3) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.383(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.385(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.395(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.478(2) . ?
C7B C8B 1.333(2) . ?
C7B H7B 0.9500 . ?
C8B Si7 1.8732(18) . ?
C8B H8B 0.9500 . ?
C9B Si8 1.8895(18) . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B Si8 1.8817(18) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B Si9 1.8875(19) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B Si9 1.879(2) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
Si7 Si8 2.3425(7) . ?
Si7 Si9 2.3444(6) 3 ?
Si7 H7 1.413(19) . ?
Si8 Si9 2.3418(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A C1A C6A 120.95(19) . . ?
C2A C1A H1A 119.5 . . ?
C6A C1A H1A 119.5 . . ?
C3A C2A C1A 120.07(19) . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 120.08(18) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C5A 119.84(19) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A C6A 120.69(18) . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A H5A 119.7 . . ?
C1A C6A C5A 118.34(17) . . ?
C1A C6A C7A 119.21(17) . . ?
C5A C6A C7A 122.45(17) . . ?
C8A C7A C6A 126.33(18) . . ?
C8A C7A H7A 116.8 . . ?
C6A C7A H7A 116.8 . . ?
C7A C8A Si1 125.97(15) . . ?
C7A C8A H8A 117.0 . . ?
Si1 C8A H8A 117.0 . . ?
Si2 C9A H9A1 109.5 . . ?
Si2 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
Si2 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
Si2 C10A H10A 109.5 . . ?
Si2 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
Si2 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
Si3 C11A H11A 109.5 . . ?
Si3 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
Si3 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
Si3 C12A H12A 109.5 . . ?
Si3 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
Si3 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C14A C13A Si4 124.85(15) . . ?
C14A C13A H13A 117.6 . . ?
Si4 C13A H13A 117.6 . . ?
C13A C14A C15A 127.19(17) . . ?
C13A C14A H14A 116.4 . . ?
C15A C14A H14A 116.4 . . ?
C16A C15A C20A 118.04(16) . . ?
C16A C15A C14A 118.86(17) . . ?
C20A C15A C14A 123.09(16) . . ?
C17A C16A C15A 120.69(18) . . ?
C17A C16A H16A 119.7 . . ?
C15A C16A H16A 119.7 . . ?
C18A C17A C16A 120.63(18) . . ?
C18A C17A H17A 119.7 . . ?
C16A C17A H17A 119.7 . . ?
C17A C18A C19A 119.48(18) . . ?
C17A C18A H18A 120.3 . . ?
C19A C18A H18A 120.3 . . ?
C18A C19A C20A 120.28(19) . . ?
C18A C19A H19A 119.9 . . ?
C20A C19A H19A 119.9 . . ?
C19A C20A C15A 120.87(17) . . ?
C19A C20A H20A 119.6 . . ?
C15A C20A H20A 119.6 . . ?
Si5 C21A H21A 109.5 . . ?
Si5 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
Si5 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
Si5 C22A H22A 109.5 . . ?
Si5 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
Si5 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
Si6 C23A H23A 109.5 . . ?
Si6 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
Si6 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
Si6 C24A H24A 109.5 . . ?
Si6 C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
Si6 C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C8A Si1 Si2 105.43(6) . . ?
C8A Si1 Si6 112.69(6) . . ?
Si2 Si1 Si6 112.66(3) . . ?
C8A Si1 H1 106.8(7) . . ?
Si2 Si1 H1 110.0(7) . . ?
Si6 Si1 H1 109.0(7) . . ?
C9A Si2 C10A 108.06(9) . . ?
C9A Si2 Si3 109.71(6) . . ?
C10A Si2 Si3 110.01(7) . . ?
C9A Si2 Si1 108.33(7) . . ?
C10A Si2 Si1 108.50(7) . . ?
Si3 Si2 Si1 112.13(2) . . ?
C12A Si3 C11A 108.21(10) . . ?
C12A Si3 Si2 110.84(7) . . ?
C11A Si3 Si2 108.61(7) . . ?
C12A Si3 Si4 108.71(6) . . ?
C11A Si3 Si4 110.33(7) . . ?
Si2 Si3 Si4 110.12(3) . . ?
C13A Si4 Si3 109.88(6) . . ?
C13A Si4 Si5 107.73(6) . . ?
Si3 Si4 Si5 112.53(3) . . ?
C13A Si4 H4 107.3(7) . . ?
Si3 Si4 H4 110.9(7) . . ?
Si5 Si4 H4 108.3(7) . . ?
C22A Si5 C21A 108.81(9) . . ?
C22A Si5 Si4 107.35(7) . . ?
C21A Si5 Si4 108.45(7) . . ?
C22A Si5 Si6 110.61(6) . . ?
C21A Si5 Si6 109.41(7) . . ?
Si4 Si5 Si6 112.11(2) . . ?
C23A Si6 C24A 108.87(9) . . ?
C23A Si6 Si5 108.51(6) . . ?
C24A Si6 Si5 109.86(6) . . ?
C23A Si6 Si1 110.92(6) . . ?
C24A Si6 Si1 109.02(6) . . ?
Si5 Si6 Si1 109.64(3) . . ?
C2B C1B C6B 120.86(18) . . ?
C2B C1B H1B 119.6 . . ?
C6B C1B H1B 119.6 . . ?
C3B C2B C1B 120.22(18) . . ?
C3B C2B H2B 119.9 . . ?
C1B C2B H2B 119.9 . . ?
C4B C3B C2B 119.43(18) . . ?
C4B C3B H3B 120.3 . . ?
C2B C3B H3B 120.3 . . ?
C3B C4B C5B 120.58(19) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C4B C5B C6B 120.81(18) . . ?
C4B C5B H5B 119.6 . . ?
C6B C5B H5B 119.6 . . ?
C5B C6B C1B 118.10(16) . . ?
C5B C6B C7B 122.75(16) . . ?
C1B C6B C7B 119.14(17) . . ?
C8B C7B C6B 127.30(17) . . ?
C8B C7B H7B 116.3 . . ?
C6B C7B H7B 116.3 . . ?
C7B C8B Si7 124.49(14) . . ?
C7B C8B H8B 117.8 . . ?
Si7 C8B H8B 117.8 . . ?
Si8 C9B H9B1 109.5 . . ?
Si8 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
Si8 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
Si8 C10B H10D 109.5 . . ?
Si8 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
Si8 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
Si9 C11B H11D 109.5 . . ?
Si9 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
Si9 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
Si9 C12B H12D 109.5 . . ?
Si9 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
Si9 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C8B Si7 Si8 108.77(6) . . ?
C8B Si7 Si9 111.42(6) . 3 ?
Si8 Si7 Si9 112.26(2) . 3 ?
C8B Si7 H7 105.3(7) . . ?
Si8 Si7 H7 109.1(7) . . ?
Si9 Si7 H7 109.8(7) 3 . ?
C10B Si8 C9B 109.41(9) . . ?
C10B Si8 Si9 110.79(6) . . ?
C9B Si8 Si9 109.29(7) . . ?
C10B Si8 Si7 108.12(7) . . ?
C9B Si8 Si7 108.79(7) . . ?
Si9 Si8 Si7 110.40(2) . . ?
C12B Si9 C11B 107.82(10) . . ?
C12B Si9 Si8 108.85(7) . . ?
C11B Si9 Si8 110.67(7) . . ?
C12B Si9 Si7 110.20(6) . 3 ?
C11B Si9 Si7 109.31(7) . 3 ?
Si8 Si9 Si7 109.97(3) . 3 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A -0.2(3) . . . . ?
C1A C2A C3A C4A 1.2(3) . . . . ?
C2A C3A C4A C5A -0.9(3) . . . . ?
C3A C4A C5A C6A -0.4(3) . . . . ?
C2A C1A C6A C5A -1.1(3) . . . . ?
C2A C1A C6A C7A 179.45(17) . . . . ?
C4A C5A C6A C1A 1.4(3) . . . . ?
C4A C5A C6A C7A -179.20(17) . . . . ?
C1A C6A C7A C8A -166.03(18) . . . . ?
C5A C6A C7A C8A 14.5(3) . . . . ?
C6A C7A C8A Si1 -176.94(13) . . . . ?
Si4 C13A C14A C15A 178.92(13) . . . . ?
C13A C14A C15A C16A -171.02(18) . . . . ?
C13A C14A C15A C20A 8.4(3) . . . . ?
C20A C15A C16A C17A -1.2(3) . . . . ?
C14A C15A C16A C17A 178.17(17) . . . . ?
C15A C16A C17A C18A 1.0(3) . . . . ?
C16A C17A C18A C19A -0.3(3) . . . . ?
C17A C18A C19A C20A 0.0(3) . . . . ?
C18A C19A C20A C15A -0.3(3) . . . . ?
C16A C15A C20A C19A 0.9(3) . . . . ?
C14A C15A C20A C19A -178.50(17) . . . . ?
C7A C8A Si1 Si2 119.69(16) . . . . ?
C7A C8A Si1 Si6 -117.04(16) . . . . ?
C14A C13A Si4 Si3 135.65(15) . . . . ?
C14A C13A Si4 Si5 -101.44(16) . . . . ?
C6B C1B C2B C3B -0.9(3) . . . . ?
C1B C2B C3B C4B -0.1(3) . . . . ?
C2B C3B C4B C5B 0.7(3) . . . . ?
C3B C4B C5B C6B -0.4(3) . . . . ?
C4B C5B C6B C1B -0.5(3) . . . . ?
C4B C5B C6B C7B 178.47(18) . . . . ?
C2B C1B C6B C5B 1.2(3) . . . . ?
C2B C1B C6B C7B -177.87(17) . . . . ?
C5B C6B C7B C8B -10.5(3) . . . . ?
C1B C6B C7B C8B 168.49(18) . . . . ?
C6B C7B C8B Si7 -177.90(13) . . . . ?
C7B C8B Si7 Si8 102.11(15) . . . . ?
C7B C8B Si7 Si9 -133.63(14) . . . 3 ?

_refine_diff_density_max         0.525
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2158549'
loop_
_audit_author_name
_audit_author_address
'Maxime Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2022-03-15 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H58 Si10'
_chemical_formula_sum            'C30 H58 Si10'
_chemical_formula_weight         699.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8909(3)
_cell_length_b                   13.8639(4)
_cell_length_c                   37.0010(12)
_cell_angle_alpha                86.116(2)
_cell_angle_beta                 83.625(2)
_cell_angle_gamma                81.600(2)
_cell_volume                     4477.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7055
_cell_measurement_theta_min      3.3460
_cell_measurement_theta_max      71.8340

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    2.897
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.694
_oxdiff_exptl_absorpt_empirical_full_max 1.503
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         .
_diffrn_standards_interval_time  .
_diffrn_reflns_number            55290
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.406
_diffrn_reflns_theta_max         67.248
_diffrn_reflns_theta_full        67.248
_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             16062
_reflns_number_gt                13297
_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       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_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)+(0.0894P)²+4.5564P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16062
_refine_ls_number_parameters     834
_refine_ls_number_restraints     261
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.1933
_refine_ls_wR_factor_gt          0.1842
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C -0.0331(8) 1.1039(5) 0.0600(2) 0.0677(15) Uani 0.836(7) 1 d D U P A 1
H1A H -0.047697 1.038874 0.056380 0.081 Uiso 0.836(7) 1 calc R U P A 1
C2A C -0.1517(7) 1.1812(5) 0.0551(2) 0.0688(16) Uani 0.836(7) 1 d D U P A 1
H2A H -0.248531 1.167158 0.050170 0.083 Uiso 0.836(7) 1 calc R U P A 1
C3A C -0.1302(8) 1.2758(5) 0.0575(2) 0.0657(16) Uani 0.836(7) 1 d D U P A 1
H3A H -0.209562 1.327349 0.052666 0.079 Uiso 0.836(7) 1 calc R U P A 1
C4A C 0.0075(8) 1.2966(5) 0.0669(2) 0.0679(15) Uani 0.836(7) 1 d D U P A 1
H4A H 0.023560 1.362270 0.068742 0.081 Uiso 0.836(7) 1 calc R U P A 1
C5A C 0.1227(7) 1.2194(5) 0.07350(19) 0.0623(14) Uani 0.836(7) 1 d D U P A 1
H5A H 0.216107 1.233663 0.080661 0.075 Uiso 0.836(7) 1 calc R U P A 1
C6A C 0.1055(6) 1.1226(5) 0.0700(2) 0.0576(13) Uani 0.836(7) 1 d D U P A 1
C7A C 0.2294(6) 1.0401(4) 0.07511(15) 0.0594(13) Uani 0.836(7) 1 d D U P A 1
H7A H 0.204860 0.976581 0.072696 0.071 Uiso 0.836(7) 1 calc R U P A 1
C8A C 0.3683(6) 1.0450(4) 0.08252(14) 0.0546(13) Uani 0.836(7) 1 d D U P A 1
H8A H 0.393638 1.108069 0.085367 0.065 Uiso 0.836(7) 1 calc R U P A 1
C1C C -0.004(4) 1.109(2) 0.0696(11) 0.066(3) Uani 0.164(7) 1 d D U P A 2
H1C H -0.007422 1.044739 0.080525 0.079 Uiso 0.164(7) 1 calc R U P A 2
C2C C -0.129(4) 1.155(3) 0.0516(13) 0.068(3) Uani 0.164(7) 1 d D U P A 2
H2C H -0.194645 1.118897 0.040844 0.081 Uiso 0.164(7) 1 calc R U P A 2
C3C C -0.149(4) 1.254(3) 0.0508(14) 0.068(3) Uani 0.164(7) 1 d D U P A 2
H3C H -0.240306 1.290387 0.042837 0.081 Uiso 0.164(7) 1 calc R U P A 2
C4C C -0.038(4) 1.304(2) 0.0615(12) 0.066(3) Uani 0.164(7) 1 d D U P A 2
H4C H -0.059683 1.372129 0.063868 0.080 Uiso 0.164(7) 1 calc R U P A 2
C5C C 0.104(4) 1.255(2) 0.0690(11) 0.063(3) Uani 0.164(7) 1 d D U P A 2
H5C H 0.186119 1.289389 0.072025 0.075 Uiso 0.164(7) 1 calc R U P A 2
C6C C 0.123(3) 1.153(2) 0.0720(13) 0.060(2) Uani 0.164(7) 1 d D U P A 2
C7C C 0.270(3) 1.0963(17) 0.0797(7) 0.057(3) Uani 0.164(7) 1 d D U P A 2
H7C H 0.351623 1.133662 0.079772 0.068 Uiso 0.164(7) 1 calc R U P A 2
C8C C 0.306(3) 1.0033(16) 0.0864(7) 0.051(3) Uani 0.164(7) 1 d D U P A 2
H8C H 0.226231 0.963976 0.090754 0.062 Uiso 0.164(7) 1 calc R U P A 2
C9A C 0.3854(5) 0.8190(4) 0.16771(14) 0.0664(12) Uani 1 1 d . . . . .
H9A1 H 0.286343 0.858003 0.164299 0.100 Uiso 1 1 calc R U . . .
H9A2 H 0.392141 0.802758 0.193728 0.100 Uiso 1 1 calc R U . . .
H9A3 H 0.395350 0.758665 0.154738 0.100 Uiso 1 1 calc R U . . .
C10A C 0.3348(6) 1.1025(4) 0.18370(14) 0.0711(13) Uani 1 1 d . . . . .
H10A H 0.330858 1.160601 0.197637 0.107 Uiso 1 1 calc R U . . .
H10B H 0.260571 1.061509 0.195475 0.107 Uiso 1 1 calc R U . . .
H10C H 0.310034 1.122418 0.158883 0.107 Uiso 1 1 calc R U . . .
C11A C 0.6737(6) 1.1094(4) 0.15845(15) 0.0734(13) Uani 1 1 d . . . . .
H11A H 0.645956 1.129495 0.133882 0.110 Uiso 1 1 calc R U . . .
H11B H 0.776752 1.072405 0.156860 0.110 Uiso 1 1 calc R U . . .
H11C H 0.671570 1.167421 0.172336 0.110 Uiso 1 1 calc R U . . .
C12A C 0.5878(9) 1.1039(5) 0.26526(19) 0.116(3) Uani 1 1 d . . . . .
H12A H 0.496035 1.149497 0.260661 0.174 Uiso 1 1 calc R U . . .
H12B H 0.678942 1.133490 0.255886 0.174 Uiso 1 1 calc R U . . .
H12C H 0.588657 1.089106 0.291524 0.174 Uiso 1 1 calc R U . . .
C13A C 0.4297(7) 0.9226(6) 0.26573(15) 0.102(2) Uani 1 1 d . . . . .
H13A H 0.446394 0.909580 0.291446 0.153 Uiso 1 1 calc R U . . .
H13B H 0.429744 0.860696 0.254394 0.153 Uiso 1 1 calc R U . . .
H13C H 0.331043 0.963599 0.263835 0.153 Uiso 1 1 calc R U . . .
C14A C 0.8495(7) 0.8426(5) 0.29317(13) 0.0857(16) Uani 1 1 d . . . . .
H14A H 0.956017 0.813326 0.294660 0.129 Uiso 1 1 calc R U . . .
H14B H 0.781825 0.793758 0.301135 0.129 Uiso 1 1 calc R U . . .
H14C H 0.824991 0.897971 0.308933 0.129 Uiso 1 1 calc R U . . .
C15A C 0.9824(6) 0.9597(4) 0.22777(16) 0.0794(15) Uani 1 1 d . . . . .
H15A H 0.974186 1.016888 0.242399 0.119 Uiso 1 1 calc R U . . .
H15B H 0.975395 0.981025 0.202144 0.119 Uiso 1 1 calc R U . . .
H15C H 1.080825 0.918835 0.230234 0.119 Uiso 1 1 calc R U . . .
C16A C 1.0342(7) 0.6776(5) 0.21063(16) 0.0922(19) Uani 1 1 d . . . . .
H16A H 1.071172 0.680815 0.234442 0.138 Uiso 1 1 calc R U . . .
H16B H 1.103030 0.706161 0.191683 0.138 Uiso 1 1 calc R U . . .
H16C H 1.031305 0.609355 0.205771 0.138 Uiso 1 1 calc R U . . .
C17A C 0.6933(8) 0.6683(4) 0.23240(16) 0.0932(19) Uani 1 1 d . . . . .
H17A H 0.702026 0.609327 0.218697 0.140 Uiso 1 1 calc R U . . .
H17B H 0.589538 0.703694 0.232320 0.140 Uiso 1 1 calc R U . . .
H17C H 0.714799 0.649945 0.257548 0.140 Uiso 1 1 calc R U . . .
C18A C 0.9427(5) 0.8644(3) 0.12882(12) 0.0579(10) Uani 1 1 d . . . . .
H18A H 0.951628 0.918323 0.143915 0.087 Uiso 1 1 calc R U . . .
H18B H 0.918901 0.890511 0.104521 0.087 Uiso 1 1 calc R U . . .
H18C H 1.039574 0.820185 0.126768 0.087 Uiso 1 1 calc R U . . .
C19A C 0.9516(5) 0.5669(3) 0.12246(12) 0.0570(10) Uani 1 1 d . . . . .
H19A H 0.953652 0.527679 0.144531 0.068 Uiso 1 1 calc R U . . .
C20A C 1.0712(5) 0.5523(3) 0.09820(13) 0.0585(10) Uani 1 1 d . . . . .
H20A H 1.067058 0.591557 0.076175 0.070 Uiso 1 1 calc R U . . .
C21A C 1.2117(5) 0.4814(3) 0.10132(13) 0.0578(10) Uani 1 1 d . . . . .
C22A C 1.2457(6) 0.4310(4) 0.13350(15) 0.0713(13) Uani 1 1 d . . . . .
H22A H 1.179624 0.442877 0.155205 0.086 Uiso 1 1 calc R U . . .
C23A C 1.3780(6) 0.3621(4) 0.13417(17) 0.0823(16) Uani 1 1 d . . . . .
H23A H 1.400653 0.327188 0.156351 0.099 Uiso 1 1 calc R U . . .
C24A C 1.4745(6) 0.3447(4) 0.10307(18) 0.0806(15) Uani 1 1 d . . . . .
H24A H 1.564477 0.298545 0.103804 0.097 Uiso 1 1 calc R U . . .
C25A C 1.4418(6) 0.3934(4) 0.07129(18) 0.0846(16) Uani 1 1 d . . . . .
H25A H 1.507542 0.379775 0.049651 0.101 Uiso 1 1 calc R U . . .
C26A C 1.3127(6) 0.4631(4) 0.07004(15) 0.0708(12) Uani 1 1 d . . . . .
H26A H 1.293096 0.498515 0.047771 0.085 Uiso 1 1 calc R U . . .
C27A C 0.7469(7) 0.5901(4) 0.03042(16) 0.0842(16) Uani 1 1 d . . . . .
H27A H 0.728012 0.608535 0.005112 0.126 Uiso 1 1 calc R U . . .
H27B H 0.666459 0.553599 0.042037 0.126 Uiso 1 1 calc R U . . .
H27C H 0.846403 0.549082 0.030903 0.126 Uiso 1 1 calc R U . . .
C28A C 0.9046(6) 0.7740(4) 0.03418(13) 0.0737(14) Uani 1 1 d . . . . .
H28A H 1.004089 0.734450 0.036697 0.110 Uiso 1 1 calc R U . . .
H28B H 0.899241 0.835250 0.046292 0.110 Uiso 1 1 calc R U . . .
H28C H 0.892134 0.788263 0.008292 0.110 Uiso 1 1 calc R U . . .
C29A C 0.4965(7) 0.8505(4) 0.00399(13) 0.0816(15) Uani 1 1 d . . . . .
H29A H 0.502963 0.794452 -0.011184 0.122 Uiso 1 1 calc R U . . .
H29B H 0.579524 0.888411 -0.004513 0.122 Uiso 1 1 calc R U . . .
H29C H 0.397949 0.891785 0.002296 0.122 Uiso 1 1 calc R U . . .
C30A C 0.3484(6) 0.7375(4) 0.06932(17) 0.0847(16) Uani 1 1 d . . . . .
H30A H 0.253375 0.783526 0.071222 0.127 Uiso 1 1 calc R U . . .
H30B H 0.364483 0.705422 0.093277 0.127 Uiso 1 1 calc R U . . .
H30C H 0.341299 0.688279 0.052033 0.127 Uiso 1 1 calc R U . . .
Si1 Si 0.52110(13) 0.93931(9) 0.08801(3) 0.0530(3) Uani 1 1 d D . . . .
HI1 H 0.656(4) 0.982(3) 0.0740(11) 0.064 Uiso 1 1 d D U . . .
Si2 Si 0.54489(11) 0.89157(8) 0.14904(3) 0.0444(2) Uani 1 1 d . . . . .
Si3 Si 0.53393(13) 1.03080(8) 0.18194(3) 0.0498(3) Uani 1 1 d . . . . .
Si4 Si 0.58756(14) 0.98777(10) 0.24166(3) 0.0596(3) Uani 1 1 d . . . . .
Si5 Si 0.82188(14) 0.88677(9) 0.24423(3) 0.0554(3) Uani 1 1 d . . . . .
Si6 Si 0.83436(14) 0.74864(9) 0.21061(3) 0.0547(3) Uani 1 1 d . . . . .
Si7 Si 0.78343(11) 0.79474(8) 0.15075(3) 0.0439(2) Uani 1 1 d . . . . .
Si8 Si 0.77745(12) 0.65858(8) 0.11712(3) 0.0500(3) Uani 1 1 d D . . . .
HI8 H 0.649(4) 0.613(3) 0.1316(11) 0.060 Uiso 1 1 d D U . . .
Si9 Si 0.74686(13) 0.70411(9) 0.05593(3) 0.0558(3) Uani 1 1 d . . . . .
Si10 Si 0.51385(13) 0.80567(9) 0.05285(3) 0.0566(3) Uani 1 1 d . . . . .
C1B C -0.0450(6) 0.2794(4) 0.20932(13) 0.0723(13) Uani 1 1 d . . . . .
H1B H 0.041960 0.238183 0.216981 0.087 Uiso 1 1 calc R U . . .
C2B C -0.0643(7) 0.2902(5) 0.17289(14) 0.0866(17) Uani 1 1 d . . . . .
H2B H 0.008695 0.256140 0.155815 0.104 Uiso 1 1 calc R U . . .
C3B C -0.1882(8) 0.3497(5) 0.16095(16) 0.0886(19) Uani 1 1 d . . . . .
H3B H -0.200760 0.357822 0.135708 0.106 Uiso 1 1 calc R U . . .
C4B C -0.2923(8) 0.3968(4) 0.18558(16) 0.0863(17) Uani 1 1 d . . . . .
H4B H -0.378410 0.437852 0.177397 0.104 Uiso 1 1 calc R U . . .
C5B C -0.2760(7) 0.3863(4) 0.22240(15) 0.0747(14) Uani 1 1 d . . . . .
H5B H -0.351391 0.419468 0.239185 0.090 Uiso 1 1 calc R U . . .
C6B C -0.1490(6) 0.3271(3) 0.23521(12) 0.0599(11) Uani 1 1 d . . . . .
C7B C -0.1341(6) 0.3195(3) 0.27411(12) 0.0625(11) Uani 1 1 d . . . . .
H7B H -0.216752 0.352212 0.289173 0.075 Uiso 1 1 calc R U . . .
C8B C -0.0191(5) 0.2723(3) 0.29104(12) 0.0577(10) Uani 1 1 d . . . . .
H8B H 0.064155 0.237691 0.276735 0.069 Uiso 1 1 calc R U . B 1
C9B C 0.3873(6) 0.2644(4) 0.34261(13) 0.0699(13) Uani 1 1 d . . . . .
H9B1 H 0.399049 0.258430 0.316179 0.105 Uiso 1 1 calc R U . C 1
H9B2 H 0.391247 0.199322 0.354866 0.105 Uiso 1 1 calc R U . C 1
H9B3 H 0.470047 0.296677 0.349522 0.105 Uiso 1 1 calc R U . C 1
C10B C 0.2545(9) 0.4834(5) 0.27855(16) 0.106(2) Uani 1 1 d . . . . .
H10D H 0.185299 0.447773 0.267502 0.160 Uiso 1 1 calc R U . D 1
H10E H 0.358137 0.447369 0.275894 0.160 Uiso 1 1 calc R U . D 1
H10F H 0.254533 0.548330 0.266346 0.160 Uiso 1 1 calc R U . D 1
C11B C -0.0151(6) 0.5587(4) 0.33258(19) 0.0894(19) Uani 1 1 d . . . . .
H11D H -0.018086 0.626077 0.322459 0.134 Uiso 1 1 calc R U . E 1
H11E H -0.055835 0.559033 0.358305 0.134 Uiso 1 1 calc R U . E 1
H11F H -0.077322 0.523758 0.319135 0.134 Uiso 1 1 calc R U . E 1
C12B C 0.2951(11) 0.7230(5) 0.3354(3) 0.152(4) Uani 1 1 d . . . . .
H12D H 0.375992 0.760251 0.339977 0.228 Uiso 1 1 calc R U . F 1
H12E H 0.197195 0.752749 0.347445 0.228 Uiso 1 1 calc R U . F 1
H12F H 0.288553 0.723316 0.309139 0.228 Uiso 1 1 calc R U . F 1
C13B C 0.5486(7) 0.5449(7) 0.3397(2) 0.126(3) Uani 1 1 d . . . . .
H13D H 0.565898 0.547521 0.313032 0.188 Uiso 1 1 calc R U . G 1
H13E H 0.572893 0.477310 0.349141 0.188 Uiso 1 1 calc R U . G 1
H13F H 0.614330 0.585782 0.349318 0.188 Uiso 1 1 calc R U . G 1
C14B C 0.1020(7) 0.6544(4) 0.4312(2) 0.105(2) Uani 1 1 d . . . . .
H14D H 0.080769 0.651455 0.457763 0.158 Uiso 1 1 calc R U . H 1
H14E H 0.026363 0.623419 0.420506 0.158 Uiso 1 1 calc R U . H 1
H14F H 0.096458 0.722816 0.422111 0.158 Uiso 1 1 calc R U . H 1
C15B C 0.4398(8) 0.6545(5) 0.4374(2) 0.108(2) Uani 1 1 d . . . . .
H15D H 0.436285 0.720378 0.425846 0.162 Uiso 1 1 calc R U . I 1
H15E H 0.543140 0.618955 0.432807 0.162 Uiso 1 1 calc R U . I 1
H15F H 0.412690 0.658770 0.463708 0.162 Uiso 1 1 calc R U . I 1
C16B C 0.2649(6) 0.4365(4) 0.49484(14) 0.0733(13) Uani 1 1 d . . . . .
H16D H 0.285199 0.371138 0.506671 0.110 Uiso 1 1 calc R U . J 1
H16E H 0.155968 0.461393 0.499408 0.110 Uiso 1 1 calc R U . J 1
H16F H 0.325248 0.480339 0.504722 0.110 Uiso 1 1 calc R U . J 1
C17B C 0.5205(4) 0.3654(4) 0.43667(15) 0.0663(12) Uani 1 1 d . . . . .
H17D H 0.590502 0.404446 0.445700 0.099 Uiso 1 1 calc R U . K 1
H17E H 0.548214 0.356901 0.410584 0.099 Uiso 1 1 calc R U . K 1
H17F H 0.527747 0.301374 0.449789 0.099 Uiso 1 1 calc R U . K 1
C18B C -0.0516(4) 0.3942(3) 0.43418(13) 0.0571(10) Uani 1 1 d . . . . .
H18D H -0.073561 0.385172 0.460643 0.086 Uiso 1 1 calc R U . L 1
H18E H -0.120272 0.360716 0.422086 0.086 Uiso 1 1 calc R U . L 1
H18F H -0.067312 0.464069 0.427070 0.086 Uiso 1 1 calc R U . L 1
C19B C 0.2213(4) 0.1717(3) 0.49173(10) 0.0434(8) Uani 1 1 d . . . . .
H19B H 0.132692 0.193813 0.507388 0.052 Uiso 1 1 calc R U . M 1
C20B C 0.3482(4) 0.1385(3) 0.50740(10) 0.0434(8) Uani 1 1 d . . . . .
H20B H 0.434818 0.113566 0.491638 0.052 Uiso 1 1 calc R U . . .
C21B C 0.3692(4) 0.1363(3) 0.54611(10) 0.0425(8) Uani 1 1 d . . . . .
C22B C 0.2661(4) 0.1901(3) 0.57112(10) 0.0480(8) Uani 1 1 d . . . . .
H22B H 0.178959 0.229770 0.562820 0.058 Uiso 1 1 calc R U . . .
C23B C 0.2880(5) 0.1871(3) 0.60741(11) 0.0575(10) Uani 1 1 d . . . . .
H23B H 0.216548 0.224315 0.623890 0.069 Uiso 1 1 calc R U . . .
C24B C 0.4147(5) 0.1294(3) 0.61984(11) 0.0566(10) Uani 1 1 d . . . . .
H24B H 0.430576 0.126814 0.644874 0.068 Uiso 1 1 calc R U . . .
C25B C 0.5167(5) 0.0762(3) 0.59575(12) 0.0594(10) Uani 1 1 d . . . . .
H25B H 0.603066 0.036025 0.604243 0.071 Uiso 1 1 calc R U . . .
C26B C 0.4955(4) 0.0802(3) 0.55956(11) 0.0506(9) Uani 1 1 d . . . . .
H26B H 0.568917 0.043800 0.543260 0.061 Uiso 1 1 calc R U . . .
C27B C -0.1783(5) 0.1377(4) 0.45433(15) 0.0720(13) Uani 1 1 d . . . . .
H27D H -0.255222 0.096802 0.450195 0.108 Uiso 1 1 calc R U . N 1
H27E H -0.211815 0.205318 0.446069 0.108 Uiso 1 1 calc R U . N 1
H27F H -0.165677 0.134980 0.480369 0.108 Uiso 1 1 calc R U . N 1
C28B C 0.0555(5) -0.0432(3) 0.44094(13) 0.0610(11) Uani 1 1 d . . . . .
H28D H 0.063604 -0.052320 0.467186 0.091 Uiso 1 1 calc R U . O 1
H28E H 0.152864 -0.069226 0.427630 0.091 Uiso 1 1 calc R U . O 1
H28F H -0.025719 -0.077733 0.434595 0.091 Uiso 1 1 calc R U . O 1
C29B C 0.1339(9) 0.0265(4) 0.34002(16) 0.102(2) Uani 1 1 d . . . . .
H29D H 0.126764 -0.041231 0.348667 0.153 Uiso 1 1 calc R U . P 1
H29E H 0.234413 0.042697 0.343818 0.153 Uiso 1 1 calc R U . P 1
H29F H 0.120256 0.034284 0.314006 0.153 Uiso 1 1 calc R U . P 1
C30B C -0.2137(8) 0.0799(5) 0.35933(19) 0.104(2) Uani 1 1 d . . . . .
H30D H -0.229666 0.089345 0.333478 0.156 Uiso 1 1 calc R U . Q 1
H30E H -0.292405 0.122836 0.373568 0.156 Uiso 1 1 calc R U . Q 1
H30F H -0.220030 0.011769 0.367485 0.156 Uiso 1 1 calc R U . Q 1
Si11 Si -0.01076(14) 0.26988(8) 0.34124(3) 0.0512(3) Uani 1 1 d D . . R 1
HI11 H -0.140(4) 0.332(3) 0.3553(11) 0.061 Uiso 1 1 d D U . S 1
Si12 Si 0.19547(12) 0.34005(7) 0.35677(3) 0.0445(2) Uani 1 1 d . . . R 1
Si13 Si 0.18785(14) 0.49605(9) 0.32846(4) 0.0622(3) Uani 1 1 d . . . R 1
Si14 Si 0.34110(16) 0.59145(11) 0.35429(5) 0.0768(4) Uani 1 1 d . . . R 1
Si15 Si 0.30032(15) 0.58803(8) 0.41796(4) 0.0660(4) Uani 1 1 d . . . R 1
Si16 Si 0.31963(11) 0.42973(7) 0.44420(3) 0.0443(2) Uani 1 1 d . . . R 1
Si17 Si 0.15426(10) 0.34139(6) 0.42014(3) 0.0371(2) Uani 1 1 d . . . R 1
Si18 Si 0.20161(11) 0.17851(7) 0.44191(3) 0.0393(2) Uani 1 1 d D . . R 1
HI18 H 0.346(3) 0.136(3) 0.4271(10) 0.047 Uiso 1 1 d D U . T 1
Si19 Si 0.00865(11) 0.09182(7) 0.42820(3) 0.0438(2) Uani 1 1 d . . . R 1
Si20 Si -0.01922(15) 0.11037(8) 0.36600(3) 0.0554(3) Uani 1 1 d . . . R 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C6A 1.389(8) . ?
C1A C2A 1.406(8) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.363(9) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.384(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.399(8) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.389(8) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.485(7) . ?
C7A C8A 1.306(7) . ?
C7A H7A 0.9500 . ?
C8A Si1 1.864(5) . ?
C8A H8A 0.9500 . ?
C1C C6C 1.374(18) . ?
C1C C2C 1.412(19) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.370(19) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.384(19) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.396(19) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.395(18) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.470(17) . ?
C7C C8C 1.295(18) . ?
C7C H7C 0.9500 . ?
C8C Si1 1.99(3) . ?
C8C H8C 0.9500 . ?
C9A Si2 1.899(5) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A Si3 1.896(4) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A Si3 1.875(5) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A Si4 1.883(6) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A Si4 1.888(6) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A Si5 1.902(5) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A Si5 1.890(5) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A Si6 1.901(5) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A Si6 1.878(6) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A Si7 1.907(4) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A C20A 1.314(6) . ?
C19A Si8 1.874(4) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.483(6) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.380(7) . ?
C21A C26A 1.397(7) . ?
C22A C23A 1.404(7) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.370(8) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.354(8) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.391(7) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A Si9 1.896(5) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A Si9 1.896(5) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A Si10 1.886(5) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A Si10 1.886(5) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
Si1 Si2 2.3336(15) . ?
Si1 Si10 2.3473(17) . ?
Si1 HI1 1.44(3) . ?
Si2 Si3 2.3353(15) . ?
Si2 Si7 2.3432(14) . ?
Si3 Si4 2.3321(16) . ?
Si4 Si5 2.3418(16) . ?
Si5 Si6 2.3361(17) . ?
Si6 Si7 2.3377(14) . ?
Si7 Si8 2.3403(15) . ?
Si8 Si9 2.3432(16) . ?
Si8 HI8 1.42(3) . ?
Si9 Si10 2.3379(16) . ?
C1B C2B 1.373(7) . ?
C1B C6B 1.386(7) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.373(9) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.352(9) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.382(7) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.403(7) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.455(6) . ?
C7B C8B 1.325(6) . ?
C7B H7B 0.9500 . ?
C8B Si11 1.865(4) . ?
C8B H8B 0.9500 . ?
C9B Si12 1.907(4) . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B Si13 1.887(6) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B Si13 1.880(5) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B Si14 1.911(6) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B Si14 1.895(7) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B Si15 1.895(6) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B Si15 1.878(6) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B Si16 1.888(5) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B Si16 1.876(4) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B Si17 1.899(4) . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B C20B 1.334(5) . ?
C19B Si18 1.866(4) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.462(5) . ?
C20B H20B 0.9500 . ?
C21B C26B 1.389(5) . ?
C21B C22B 1.400(5) . ?
C22B C23B 1.375(6) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.386(6) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.370(6) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.369(6) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B Si19 1.876(5) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B Si19 1.896(4) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B Si20 1.878(6) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B Si20 1.884(5) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
Si11 Si12 2.3387(15) . ?
Si11 Si20 2.3439(15) . ?
Si11 HI11 1.40(3) . ?
Si12 Si17 2.3335(14) . ?
Si12 Si13 2.3336(15) . ?
Si13 Si14 2.346(2) . ?
Si14 Si15 2.342(2) . ?
Si15 Si16 2.3296(15) . ?
Si16 Si17 2.3278(13) . ?
Si17 Si18 2.3402(13) . ?
Si18 Si19 2.3502(13) . ?
Si18 HI18 1.40(2) . ?
Si19 Si20 2.3352(15) . ?

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
C6A C1A C2A 120.1(6) . . ?
C6A C1A H1A 119.9 . . ?
C2A C1A H1A 119.9 . . ?
C3A C2A C1A 121.2(6) . . ?
C3A C2A H2A 119.4 . . ?
C1A C2A H2A 119.4 . . ?
C2A C3A C4A 119.7(6) . . ?
C2A C3A H3A 120.1 . . ?
C4A C3A H3A 120.1 . . ?
C3A C4A C5A 118.9(6) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
C6A C5A C4A 122.4(6) . . ?
C6A C5A H5A 118.8 . . ?
C4A C5A H5A 118.8 . . ?
C1A C6A C5A 117.5(5) . . ?
C1A C6A C7A 119.4(6) . . ?
C5A C6A C7A 123.1(5) . . ?
C8A C7A C6A 127.4(6) . . ?
C8A C7A H7A 116.3 . . ?
C6A C7A H7A 116.3 . . ?
C7A C8A Si1 125.9(5) . . ?
C7A C8A H8A 117.1 . . ?
Si1 C8A H8A 117.1 . . ?
C6C C1C C2C 122(2) . . ?
C6C C1C H1C 118.8 . . ?
C2C C1C H1C 118.8 . . ?
C3C C2C C1C 115(2) . . ?
C3C C2C H2C 122.6 . . ?
C1C C2C H2C 122.6 . . ?
C2C C3C C4C 120(2) . . ?
C2C C3C H3C 119.8 . . ?
C4C C3C H3C 119.8 . . ?
C3C C4C C5C 122(2) . . ?
C3C C4C H4C 119.2 . . ?
C5C C4C H4C 119.2 . . ?
C6C C5C C4C 118(2) . . ?
C6C C5C H5C 121.1 . . ?
C4C C5C H5C 121.1 . . ?
C1C C6C C5C 117.1(18) . . ?
C1C C6C C7C 122(2) . . ?
C5C C6C C7C 121(2) . . ?
C8C C7C C6C 130(2) . . ?
C8C C7C H7C 115.1 . . ?
C6C C7C H7C 115.1 . . ?
C7C C8C Si1 123(2) . . ?
C7C C8C H8C 118.6 . . ?
Si1 C8C H8C 118.6 . . ?
Si2 C9A H9A1 109.5 . . ?
Si2 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
Si2 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
Si3 C10A H10A 109.5 . . ?
Si3 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
Si3 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
Si3 C11A H11A 109.5 . . ?
Si3 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
Si3 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
Si4 C12A H12A 109.5 . . ?
Si4 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
Si4 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
Si4 C13A H13A 109.5 . . ?
Si4 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
Si4 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
Si5 C14A H14A 109.5 . . ?
Si5 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
Si5 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
Si5 C15A H15A 109.5 . . ?
Si5 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
Si5 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
Si6 C16A H16A 109.5 . . ?
Si6 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
Si6 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
Si6 C17A H17A 109.5 . . ?
Si6 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
Si6 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
Si7 C18A H18A 109.5 . . ?
Si7 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
Si7 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C20A C19A Si8 125.4(4) . . ?
C20A C19A H19A 117.3 . . ?
Si8 C19A H19A 117.3 . . ?
C19A C20A C21A 127.3(4) . . ?
C19A C20A H20A 116.3 . . ?
C21A C20A H20A 116.3 . . ?
C22A C21A C26A 118.4(4) . . ?
C22A C21A C20A 123.0(4) . . ?
C26A C21A C20A 118.5(4) . . ?
C21A C22A C23A 120.0(5) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.5(5) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C25A C24A C23A 120.0(5) . . ?
C25A C24A H24A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C24A C25A C26A 120.6(5) . . ?
C24A C25A H25A 119.7 . . ?
C26A C25A H25A 119.7 . . ?
C25A C26A C21A 120.4(5) . . ?
C25A C26A H26A 119.8 . . ?
C21A C26A H26A 119.8 . . ?
Si9 C27A H27A 109.5 . . ?
Si9 C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
Si9 C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
Si9 C28A H28A 109.5 . . ?
Si9 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
Si9 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
Si10 C29A H29A 109.5 . . ?
Si10 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
Si10 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
Si10 C30A H30A 109.5 . . ?
Si10 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
Si10 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C8A Si1 Si2 112.32(17) . . ?
C8C Si1 Si2 105.7(8) . . ?
C8A Si1 Si10 115.95(18) . . ?
C8C Si1 Si10 99.0(7) . . ?
Si2 Si1 Si10 111.96(6) . . ?
C8A Si1 HI1 101.4(18) . . ?
C8C Si1 HI1 125.8(19) . . ?
Si2 Si1 HI1 107.4(17) . . ?
Si10 Si1 HI1 106.8(18) . . ?
C9A Si2 Si1 109.89(16) . . ?
C9A Si2 Si3 110.34(16) . . ?
Si1 Si2 Si3 108.89(6) . . ?
C9A Si2 Si7 110.54(16) . . ?
Si1 Si2 Si7 106.56(5) . . ?
Si3 Si2 Si7 110.54(5) . . ?
C11A Si3 C10A 108.9(2) . . ?
C11A Si3 Si4 110.80(18) . . ?
C10A Si3 Si4 107.84(17) . . ?
C11A Si3 Si2 108.84(17) . . ?
C10A Si3 Si2 109.90(17) . . ?
Si4 Si3 Si2 110.58(6) . . ?
C12A Si4 C13A 108.1(4) . . ?
C12A Si4 Si3 107.7(2) . . ?
C13A Si4 Si3 108.9(2) . . ?
C12A Si4 Si5 110.5(2) . . ?
C13A Si4 Si5 109.3(2) . . ?
Si3 Si4 Si5 112.19(6) . . ?
C15A Si5 C14A 106.9(3) . . ?
C15A Si5 Si6 111.41(19) . . ?
C14A Si5 Si6 107.4(2) . . ?
C15A Si5 Si4 109.18(19) . . ?
C14A Si5 Si4 110.38(19) . . ?
Si6 Si5 Si4 111.53(6) . . ?
C17A Si6 C16A 108.5(3) . . ?
C17A Si6 Si5 109.9(2) . . ?
C16A Si6 Si5 108.5(2) . . ?
C17A Si6 Si7 110.0(2) . . ?
C16A Si6 Si7 109.64(19) . . ?
Si5 Si6 Si7 110.22(6) . . ?
C18A Si7 Si6 107.68(15) . . ?
C18A Si7 Si8 109.04(15) . . ?
Si6 Si7 Si8 111.43(6) . . ?
C18A Si7 Si2 110.63(15) . . ?
Si6 Si7 Si2 111.32(5) . . ?
Si8 Si7 Si2 106.74(5) . . ?
C19A Si8 Si7 110.30(14) . . ?
C19A Si8 Si9 112.35(14) . . ?
Si7 Si8 Si9 111.36(6) . . ?
C19A Si8 HI8 106.9(18) . . ?
Si7 Si8 HI8 108.4(18) . . ?
Si9 Si8 HI8 107.3(17) . . ?
C27A Si9 C28A 109.8(3) . . ?
C27A Si9 Si10 109.81(19) . . ?
C28A Si9 Si10 108.03(18) . . ?
C27A Si9 Si8 108.8(2) . . ?
C28A Si9 Si8 111.55(16) . . ?
Si10 Si9 Si8 108.82(6) . . ?
C30A Si10 C29A 108.8(3) . . ?
C30A Si10 Si9 110.9(2) . . ?
C29A Si10 Si9 108.80(19) . . ?
C30A Si10 Si1 112.21(19) . . ?
C29A Si10 Si1 109.18(19) . . ?
Si9 Si10 Si1 106.83(6) . . ?
C2B C1B C6B 121.8(5) . . ?
C2B C1B H1B 119.1 . . ?
C6B C1B H1B 119.1 . . ?
C3B C2B C1B 120.5(6) . . ?
C3B C2B H2B 119.8 . . ?
C1B C2B H2B 119.8 . . ?
C4B C3B C2B 119.2(5) . . ?
C4B C3B H3B 120.4 . . ?
C2B C3B H3B 120.4 . . ?
C3B C4B C5B 121.3(6) . . ?
C3B C4B H4B 119.3 . . ?
C5B C4B H4B 119.3 . . ?
C4B C5B C6B 120.5(6) . . ?
C4B C5B H5B 119.7 . . ?
C6B C5B H5B 119.7 . . ?
C1B C6B C5B 116.7(4) . . ?
C1B C6B C7B 124.3(4) . . ?
C5B C6B C7B 119.0(5) . . ?
C8B C7B C6B 127.8(5) . . ?
C8B C7B H7B 116.1 . . ?
C6B C7B H7B 116.1 . . ?
C7B C8B Si11 124.0(4) . . ?
C7B C8B H8B 118.0 . . ?
Si11 C8B H8B 118.0 . . ?
Si12 C9B H9B1 109.5 . . ?
Si12 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
Si12 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
Si13 C10B H10D 109.5 . . ?
Si13 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
Si13 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
Si13 C11B H11D 109.5 . . ?
Si13 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
Si13 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
Si14 C12B H12D 109.5 . . ?
Si14 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
Si14 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
Si14 C13B H13D 109.5 . . ?
Si14 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
Si14 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
Si15 C14B H14D 109.5 . . ?
Si15 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
Si15 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
Si15 C15B H15D 109.5 . . ?
Si15 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
Si15 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
Si16 C16B H16D 109.5 . . ?
Si16 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
Si16 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
Si16 C17B H17D 109.5 . . ?
Si16 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
Si16 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
Si17 C18B H18D 109.5 . . ?
Si17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
Si17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20B C19B Si18 126.0(3) . . ?
C20B C19B H19B 117.0 . . ?
Si18 C19B H19B 117.0 . . ?
C19B C20B C21B 127.4(4) . . ?
C19B C20B H20B 116.3 . . ?
C21B C20B H20B 116.3 . . ?
C26B C21B C22B 116.9(3) . . ?
C26B C21B C20B 120.6(4) . . ?
C22B C21B C20B 122.5(3) . . ?
C23B C22B C21B 121.6(4) . . ?
C23B C22B H22B 119.2 . . ?
C21B C22B H22B 119.2 . . ?
C22B C23B C24B 119.7(4) . . ?
C22B C23B H23B 120.2 . . ?
C24B C23B H23B 120.1 . . ?
C25B C24B C23B 119.5(4) . . ?
C25B C24B H24B 120.2 . . ?
C23B C24B H24B 120.2 . . ?
C26B C25B C24B 120.6(4) . . ?
C26B C25B H25B 119.7 . . ?
C24B C25B H25B 119.7 . . ?
C25B C26B C21B 121.6(4) . . ?
C25B C26B H26B 119.2 . . ?
C21B C26B H26B 119.2 . . ?
Si19 C27B H27D 109.5 . . ?
Si19 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
Si19 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
Si19 C28B H28D 109.5 . . ?
Si19 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
Si19 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
Si20 C29B H29D 109.5 . . ?
Si20 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
Si20 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
Si20 C30B H30D 109.5 . . ?
Si20 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
Si20 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C8B Si11 Si12 112.59(15) . . ?
C8B Si11 Si20 109.50(14) . . ?
Si12 Si11 Si20 113.78(6) . . ?
C8B Si11 HI11 106.4(18) . . ?
Si12 Si11 HI11 104.2(18) . . ?
Si20 Si11 HI11 110.0(18) . . ?
C9B Si12 Si17 109.89(16) . . ?
C9B Si12 Si13 109.45(17) . . ?
Si17 Si12 Si13 113.15(6) . . ?
C9B Si12 Si11 112.33(18) . . ?
Si17 Si12 Si11 103.30(5) . . ?
Si13 Si12 Si11 108.65(6) . . ?
C11B Si13 C10B 108.3(3) . . ?
C11B Si13 Si12 109.05(18) . . ?
C10B Si13 Si12 108.4(2) . . ?
C11B Si13 Si14 109.0(2) . . ?
C10B Si13 Si14 109.9(2) . . ?
Si12 Si13 Si14 112.15(6) . . ?
C13B Si14 C12B 109.0(4) . . ?
C13B Si14 Si15 109.6(2) . . ?
C12B Si14 Si15 109.1(3) . . ?
C13B Si14 Si13 108.3(3) . . ?
C12B Si14 Si13 107.9(2) . . ?
Si15 Si14 Si13 112.93(6) . . ?
C15B Si15 C14B 107.2(3) . . ?
C15B Si15 Si16 108.4(2) . . ?
C14B Si15 Si16 109.2(2) . . ?
C15B Si15 Si14 111.1(2) . . ?
C14B Si15 Si14 108.1(3) . . ?
Si16 Si15 Si14 112.61(7) . . ?
C17B Si16 C16B 108.3(2) . . ?
C17B Si16 Si17 109.65(15) . . ?
C16B Si16 Si17 108.84(16) . . ?
C17B Si16 Si15 111.01(16) . . ?
C16B Si16 Si15 108.57(18) . . ?
Si17 Si16 Si15 110.37(6) . . ?
C18B Si17 Si16 109.98(14) . . ?
C18B Si17 Si12 109.48(15) . . ?
Si16 Si17 Si12 112.20(5) . . ?
C18B Si17 Si18 110.23(15) . . ?
Si16 Si17 Si18 108.57(5) . . ?
Si12 Si17 Si18 106.31(5) . . ?
C19B Si18 Si17 110.43(12) . . ?
C19B Si18 Si19 111.90(12) . . ?
Si17 Si18 Si19 110.32(5) . . ?
C19B Si18 HI18 102.9(16) . . ?
Si17 Si18 HI18 109.7(16) . . ?
Si19 Si18 HI18 111.4(16) . . ?
C27B Si19 C28B 107.7(2) . . ?
C27B Si19 Si20 108.89(18) . . ?
C28B Si19 Si20 108.51(16) . . ?
C27B Si19 Si18 110.42(18) . . ?
C28B Si19 Si18 111.10(14) . . ?
Si20 Si19 Si18 110.18(5) . . ?
C29B Si20 C30B 110.2(3) . . ?
C29B Si20 Si19 110.18(19) . . ?
C30B Si20 Si19 107.8(2) . . ?
C29B Si20 Si11 108.3(2) . . ?
C30B Si20 Si11 106.3(2) . . ?
Si19 Si20 Si11 114.00(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A C3A 4.9(12) . . . . ?
C1A C2A C3A C4A -3.9(12) . . . . ?
C2A C3A C4A C5A 0.5(11) . . . . ?
C3A C4A C5A C6A 1.9(11) . . . . ?
C2A C1A C6A C5A -2.5(11) . . . . ?
C2A C1A C6A C7A 179.8(7) . . . . ?
C4A C5A C6A C1A -0.8(11) . . . . ?
C4A C5A C6A C7A 176.7(7) . . . . ?
C1A C6A C7A C8A 176.0(6) . . . . ?
C5A C6A C7A C8A -1.5(11) . . . . ?
C6A C7A C8A Si1 -179.1(5) . . . . ?
C6C C1C C2C C3C -27(7) . . . . ?
C1C C2C C3C C4C 10(7) . . . . ?
C2C C3C C4C C5C 8(7) . . . . ?
C3C C4C C5C C6C -12(7) . . . . ?
C2C C1C C6C C5C 24(7) . . . . ?
C2C C1C C6C C7C -160(4) . . . . ?
C4C C5C C6C C1C -4(7) . . . . ?
C4C C5C C6C C7C 180(4) . . . . ?
C1C C6C C7C C8C -2(7) . . . . ?
C5C C6C C7C C8C 173(4) . . . . ?
C6C C7C C8C Si1 169(3) . . . . ?
Si8 C19A C20A C21A 179.4(3) . . . . ?
C19A C20A C21A C22A -10.9(8) . . . . ?
C19A C20A C21A C26A 167.5(5) . . . . ?
C26A C21A C22A C23A -1.0(8) . . . . ?
C20A C21A C22A C23A 177.5(5) . . . . ?
C21A C22A C23A C24A 0.4(9) . . . . ?
C22A C23A C24A C25A -0.8(9) . . . . ?
C23A C24A C25A C26A 1.8(9) . . . . ?
C24A C25A C26A C21A -2.4(9) . . . . ?
C22A C21A C26A C25A 2.0(8) . . . . ?
C20A C21A C26A C25A -176.5(5) . . . . ?
C7A C8A Si1 Si2 -98.9(5) . . . . ?
C7A C8A Si1 Si10 31.6(6) . . . . ?
C20A C19A Si8 Si7 -102.9(4) . . . . ?
C20A C19A Si8 Si9 22.0(5) . . . . ?
C6B C1B C2B C3B 0.4(9) . . . . ?
C1B C2B C3B C4B -0.9(9) . . . . ?
C2B C3B C4B C5B 0.2(9) . . . . ?
C3B C4B C5B C6B 0.8(9) . . . . ?
C2B C1B C6B C5B 0.6(8) . . . . ?
C2B C1B C6B C7B -179.3(5) . . . . ?
C4B C5B C6B C1B -1.2(7) . . . . ?
C4B C5B C6B C7B 178.7(5) . . . . ?
C1B C6B C7B C8B 4.2(8) . . . . ?
C5B C6B C7B C8B -175.7(5) . . . . ?
C6B C7B C8B Si11 178.6(4) . . . . ?
Si18 C19B C20B C21B 177.0(3) . . . . ?
C19B C20B C21B C26B 165.3(4) . . . . ?
C19B C20B C21B C22B -15.3(6) . . . . ?
C26B C21B C22B C23B -0.5(5) . . . . ?
C20B C21B C22B C23B -180.0(4) . . . . ?
C21B C22B C23B C24B -0.1(6) . . . . ?
C22B C23B C24B C25B 0.0(7) . . . . ?
C23B C24B C25B C26B 0.7(7) . . . . ?
C24B C25B C26B C21B -1.4(7) . . . . ?
C22B C21B C26B C25B 1.3(6) . . . . ?
C20B C21B C26B C25B -179.3(4) . . . . ?
C7B C8B Si11 Si12 -118.0(4) . . . . ?
C7B C8B Si11 Si20 114.4(4) . . . . ?
C20B C19B Si18 Si17 -113.7(3) . . . . ?
C20B C19B Si18 Si19 123.0(3) . . . . ?

_refine_diff_density_max         0.856
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.072


