# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Si-CHy
_database_code_depnum_ccdc_archive 'CCDC 2327771'
loop_
_audit_author_name
_audit_author_address
'Maxime Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-04-04 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 H30 Si3'
_chemical_formula_sum            'C30 H30 Si3'
_chemical_formula_weight         474.81

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                   9.9325(4)
_cell_length_b                   18.2411(6)
_cell_length_c                   15.0008(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.356(4)
_cell_angle_gamma                90
_cell_volume                     2654.89(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9345
_cell_measurement_theta_min      2.4070
_cell_measurement_theta_max      27.6670

_exptl_crystal_description       'irregular rod'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.195
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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 0.684
_oxdiff_exptl_absorpt_empirical_full_max 1.785
_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            28222
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.099
_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             6096
_reflns_number_gt                4805
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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)+(0.0263P)²+2.0372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6096
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0968
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
C1 C 0.77004(18) 0.61053(10) 0.73442(13) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.8810(2) 0.61720(11) 0.80920(15) 0.0287(5) Uani 1 1 d . . . . .
H2 H 0.883999 0.657404 0.849828 0.034 Uiso 1 1 calc R U . . .
C3 C 0.9872(2) 0.56573(12) 0.82499(16) 0.0350(5) Uani 1 1 d . . . . .
H3 H 1.061762 0.571006 0.876121 0.042 Uiso 1 1 calc R U . . .
C4 C 0.9842(2) 0.50705(12) 0.76635(16) 0.0340(5) Uani 1 1 d . . . . .
H4 H 1.057264 0.472356 0.776822 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8753(2) 0.49876(12) 0.69254(15) 0.0312(5) Uani 1 1 d . . . . .
H5 H 0.872713 0.458190 0.652501 0.037 Uiso 1 1 calc R U . . .
C6 C 0.7694(2) 0.55020(11) 0.67716(14) 0.0260(4) Uani 1 1 d . . . . .
H6 H 0.694649 0.544066 0.626331 0.031 Uiso 1 1 calc R U . . .
C7 C 0.69588(18) 0.76303(10) 0.65771(12) 0.0183(4) Uani 1 1 d . . . . .
C8 C 0.79772(19) 0.75401(10) 0.60704(13) 0.0227(4) Uani 1 1 d . . . . .
H8 H 0.831779 0.706255 0.599499 0.027 Uiso 1 1 calc R U . . .
C9 C 0.8501(2) 0.81356(11) 0.56745(14) 0.0261(4) Uani 1 1 d . . . . .
H9 H 0.919488 0.806329 0.533440 0.031 Uiso 1 1 calc R U . . .
C10 C 0.80106(19) 0.88331(11) 0.57775(14) 0.0253(4) Uani 1 1 d . . . . .
H10 H 0.837067 0.924145 0.551189 0.030 Uiso 1 1 calc R U . . .
C11 C 0.69952(19) 0.89347(10) 0.62676(14) 0.0236(4) Uani 1 1 d . . . . .
H11 H 0.665369 0.941349 0.633445 0.028 Uiso 1 1 calc R U . . .
C12 C 0.64716(18) 0.83412(10) 0.66627(13) 0.0210(4) Uani 1 1 d . . . . .
H12 H 0.577173 0.841863 0.699631 0.025 Uiso 1 1 calc R U . . .
C13 C 0.4543(2) 0.61734(12) 0.49942(14) 0.0314(5) Uani 1 1 d . . . . .
H13A H 0.520158 0.577034 0.501743 0.047 Uiso 1 1 calc R U . . .
H13B H 0.490860 0.661510 0.475914 0.047 Uiso 1 1 calc R U . . .
H13C H 0.366482 0.603892 0.459115 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3781(2) 0.54765(11) 0.66959(16) 0.0331(5) Uani 1 1 d . . . . .
H14A H 0.292383 0.528390 0.631992 0.050 Uiso 1 1 calc R U . . .
H14B H 0.364964 0.557127 0.731474 0.050 Uiso 1 1 calc R U . . .
H14C H 0.452049 0.511672 0.672026 0.050 Uiso 1 1 calc R U . . .
C15 C 0.27539(17) 0.81172(9) 0.57883(12) 0.0172(4) Uani 1 1 d . . . . .
C16 C 0.33331(18) 0.82692(10) 0.50405(12) 0.0198(4) Uani 1 1 d . . . . .
H16 H 0.349258 0.787833 0.465750 0.024 Uiso 1 1 calc R U . . .
C17 C 0.36833(19) 0.89806(10) 0.48417(13) 0.0246(4) Uani 1 1 d . . . . .
H17 H 0.406200 0.907243 0.432213 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3480(2) 0.95516(10) 0.54004(15) 0.0267(4) Uani 1 1 d . . . . .
H18 H 0.373456 1.003613 0.527299 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2905(2) 0.94187(11) 0.61449(15) 0.0312(5) Uani 1 1 d . . . . .
H19 H 0.275866 0.981291 0.652718 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2539(2) 0.87103(10) 0.63369(14) 0.0261(4) Uani 1 1 d . . . . .
H20 H 0.213617 0.862602 0.684803 0.031 Uiso 1 1 calc R U . . .
C21 C 0.09049(17) 0.67691(9) 0.51359(12) 0.0168(4) Uani 1 1 d . . . . .
C22 C 0.05472(18) 0.70522(10) 0.42498(13) 0.0197(4) Uani 1 1 d . . . . .
H22 H 0.105121 0.745454 0.408586 0.024 Uiso 1 1 calc R U . . .
C23 C -0.05302(19) 0.67564(10) 0.36055(13) 0.0217(4) Uani 1 1 d . . . . .
H23 H -0.075449 0.695612 0.300706 0.026 Uiso 1 1 calc R U . . .
C24 C -0.12777(18) 0.61718(10) 0.38326(13) 0.0227(4) Uani 1 1 d . . . . .
H24 H -0.202782 0.597712 0.339518 0.027 Uiso 1 1 calc R U . . .
C25 C -0.09309(19) 0.58709(10) 0.46984(13) 0.0223(4) Uani 1 1 d . . . . .
H25 H -0.143250 0.546418 0.485364 0.027 Uiso 1 1 calc R U . . .
C26 C 0.01509(18) 0.61648(10) 0.53388(13) 0.0208(4) Uani 1 1 d . . . . .
H26 H 0.038702 0.595151 0.592945 0.025 Uiso 1 1 calc R U . . .
C27 C 0.18541(19) 0.71514(11) 0.72024(13) 0.0234(4) Uani 1 1 d . . . . .
H27A H 0.123689 0.756640 0.726147 0.028 Uiso 1 1 calc R U . . .
H27B H 0.140980 0.668552 0.731853 0.028 Uiso 1 1 calc R U . . .
C28 C 0.3217(2) 0.72374(11) 0.78090(13) 0.0236(4) Uani 1 1 d . . . . .
C29 C 0.4436(2) 0.72338(11) 0.80991(12) 0.0231(4) Uani 1 1 d . . . . .
C30 C 0.5925(2) 0.71262(11) 0.82683(13) 0.0259(4) Uani 1 1 d . . . . .
H30A H 0.622054 0.674644 0.874115 0.031 Uiso 1 1 calc R U . . .
H30B H 0.641584 0.758861 0.847446 0.031 Uiso 1 1 calc R U . . .
Si1 Si 0.62979(5) 0.68193(3) 0.71262(4) 0.01843(12) Uani 1 1 d . . . . .
Si2 Si 0.42591(5) 0.63585(3) 0.61806(3) 0.01800(12) Uani 1 1 d . . . . .
Si3 Si 0.23442(5) 0.71480(3) 0.60482(3) 0.01600(12) 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 C6 1.395(3) . ?
C1 C2 1.400(3) . ?
C1 Si1 1.8838(19) . ?
C2 C3 1.394(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.399(3) . ?
C7 C12 1.400(3) . ?
C7 Si1 1.8786(19) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 Si2 1.891(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si2 1.889(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.394(3) . ?
C15 C20 1.403(3) . ?
C15 Si3 1.8737(18) . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.399(2) . ?
C21 C26 1.402(2) . ?
C21 Si3 1.8860(18) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.469(3) . ?
C27 Si3 1.8962(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.196(3) . ?
C29 C30 1.459(3) . ?
C30 Si1 1.912(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
Si1 Si2 2.3644(7) . ?
Si2 Si3 2.3599(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
C6 C1 C2 117.46(17) . . ?
C6 C1 Si1 122.18(14) . . ?
C2 C1 Si1 120.36(15) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.12(19) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 121.73(19) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C8 C7 C12 117.59(17) . . ?
C8 C7 Si1 120.45(14) . . ?
C12 C7 Si1 121.96(14) . . ?
C9 C8 C7 121.35(17) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 119.83(19) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 119.85(18) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.37(18) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 121.00(18) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 117.36(17) . . ?
C16 C15 Si3 120.04(13) . . ?
C20 C15 Si3 122.57(14) . . ?
C17 C16 C15 121.53(17) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C16 119.87(19) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.94(18) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.20(19) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 121.08(19) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C22 C21 C26 117.23(16) . . ?
C22 C21 Si3 123.57(13) . . ?
C26 C21 Si3 119.19(13) . . ?
C23 C22 C21 121.28(17) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.16(17) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.87(17) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 119.81(17) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 121.62(17) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C28 C27 Si3 100.57(12) . . ?
C28 C27 H27A 111.7 . . ?
Si3 C27 H27A 111.7 . . ?
C28 C27 H27B 111.7 . . ?
Si3 C27 H27B 111.7 . . ?
H27A C27 H27B 109.4 . . ?
C29 C28 C27 162.1(2) . . ?
C28 C29 C30 166.8(2) . . ?
C29 C30 Si1 105.48(13) . . ?
C29 C30 H30A 110.6 . . ?
Si1 C30 H30A 110.6 . . ?
C29 C30 H30B 110.6 . . ?
Si1 C30 H30B 110.6 . . ?
H30A C30 H30B 108.8 . . ?
C7 Si1 C1 107.80(8) . . ?
C7 Si1 C30 108.37(9) . . ?
C1 Si1 C30 108.94(9) . . ?
C7 Si1 Si2 110.59(6) . . ?
C1 Si1 Si2 111.40(6) . . ?
C30 Si1 Si2 109.66(6) . . ?
C14 Si2 C13 109.53(10) . . ?
C14 Si2 Si3 106.59(7) . . ?
C13 Si2 Si3 108.02(7) . . ?
C14 Si2 Si1 108.39(7) . . ?
C13 Si2 Si1 110.32(7) . . ?
Si3 Si2 Si1 113.89(3) . . ?
C15 Si3 C21 111.07(8) . . ?
C15 Si3 C27 107.25(9) . . ?
C21 Si3 C27 111.15(8) . . ?
C15 Si3 Si2 112.73(6) . . ?
C21 Si3 Si2 108.03(6) . . ?
C27 Si3 Si2 106.55(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
C6 C1 C2 C3 0.6(3) . . . . ?
Si1 C1 C2 C3 -178.46(16) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
Si1 C1 C6 C5 178.31(15) . . . . ?
C12 C7 C8 C9 0.8(3) . . . . ?
Si1 C7 C8 C9 -178.61(14) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C10 C11 C12 C7 0.2(3) . . . . ?
C8 C7 C12 C11 -0.8(3) . . . . ?
Si1 C7 C12 C11 178.61(14) . . . . ?
C20 C15 C16 C17 -0.1(3) . . . . ?
Si3 C15 C16 C17 -178.30(14) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 C15 0.6(3) . . . . ?
C16 C15 C20 C19 -0.7(3) . . . . ?
Si3 C15 C20 C19 177.42(15) . . . . ?
C26 C21 C22 C23 1.4(3) . . . . ?
Si3 C21 C22 C23 -179.45(14) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C24 C25 C26 C21 0.6(3) . . . . ?
C22 C21 C26 C25 -1.8(3) . . . . ?
Si3 C21 C26 C25 179.02(14) . . . . ?
Si3 C27 C28 C29 -21.5(7) . . . . ?
C27 C28 C29 C30 -13.0(14) . . . . ?
C28 C29 C30 Si1 18.1(10) . . . . ?
C8 C7 Si1 C1 26.32(17) . . . . ?
C12 C7 Si1 C1 -153.06(15) . . . . ?
C8 C7 Si1 C30 144.08(15) . . . . ?
C12 C7 Si1 C30 -35.30(17) . . . . ?
C8 C7 Si1 Si2 -95.69(15) . . . . ?
C12 C7 Si1 Si2 84.93(15) . . . . ?
C6 C1 Si1 C7 -100.32(16) . . . . ?
C2 C1 Si1 C7 78.73(17) . . . . ?
C6 C1 Si1 C30 142.28(16) . . . . ?
C2 C1 Si1 C30 -38.67(18) . . . . ?
C6 C1 Si1 Si2 21.18(18) . . . . ?
C2 C1 Si1 Si2 -159.76(14) . . . . ?
C16 C15 Si3 C21 -67.30(16) . . . . ?
C20 C15 Si3 C21 114.63(16) . . . . ?
C16 C15 Si3 C27 171.06(14) . . . . ?
C20 C15 Si3 C27 -7.01(18) . . . . ?
C16 C15 Si3 Si2 54.10(15) . . . . ?
C20 C15 Si3 Si2 -123.97(14) . . . . ?
C22 C21 Si3 C15 21.70(17) . . . . ?
C26 C21 Si3 C15 -159.17(14) . . . . ?
C22 C21 Si3 C27 141.02(15) . . . . ?
C26 C21 Si3 C27 -39.85(17) . . . . ?
C22 C21 Si3 Si2 -102.41(15) . . . . ?
C26 C21 Si3 Si2 76.72(14) . . . . ?
C28 C27 Si3 C15 -75.28(14) . . . . ?
C28 C27 Si3 C21 163.14(12) . . . . ?
C28 C27 Si3 Si2 45.67(13) . . . . ?

_refine_diff_density_max         0.412
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2327773'
loop_
_audit_author_name
_audit_author_address
'Maxime Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H37 N3 Si3'
_chemical_formula_sum            'C37 H37 N3 Si3'
_chemical_formula_weight         607.96

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'
N N 0.0311 0.0180 '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                   12.98096(8)
_cell_length_b                   26.6317(2)
_cell_length_c                   10.50266(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.5598(6)
_cell_angle_gamma                90
_cell_volume                     3629.48(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    110.00(10)
_cell_measurement_reflns_used    30340
_cell_measurement_theta_min      3.2900
_cell_measurement_theta_max      71.9720

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.408
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
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 0.574
_oxdiff_exptl_absorpt_empirical_full_max 1.584
_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      110.00(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            42916
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.319
_diffrn_reflns_theta_max         71.893
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7099
_reflns_number_gt                6727
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+1.3927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7099
_refine_ls_number_parameters     439
_refine_ls_number_restraints     205
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.081
_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 0.82044(10) 0.30121(5) 0.22321(13) 0.0341(3) Uani 1 1 d . . . . .
H1 H 0.757210 0.316705 0.197970 0.041 Uiso 1 1 calc R U . . .
C2 C 0.88765(11) 0.32579(6) 0.30691(15) 0.0396(3) Uani 1 1 d . . . . .
H2 H 0.870623 0.358123 0.338251 0.047 Uiso 1 1 calc R U . . .
C3 C 0.98015(11) 0.30314(6) 0.34514(15) 0.0408(3) Uani 1 1 d . . . . .
H3 H 1.026164 0.319890 0.402764 0.049 Uiso 1 1 calc R U . . .
C4 C 1.00464(11) 0.25622(6) 0.29888(15) 0.0401(3) Uani 1 1 d . . . . .
H4 H 1.067575 0.240637 0.324977 0.048 Uiso 1 1 calc R U . . .
C5 C 0.93758(10) 0.23171(5) 0.21434(14) 0.0356(3) Uani 1 1 d . . . . .
H5 H 0.955115 0.199517 0.182557 0.043 Uiso 1 1 calc R U . . .
C6 C 0.84484(10) 0.25402(5) 0.17585(12) 0.0300(3) Uani 1 1 d . . . . .
C7 C 0.77221(10) 0.22699(5) 0.08411(12) 0.0312(3) Uani 1 1 d . . . . .
H7A H 0.778231 0.241761 -0.001862 0.037 Uiso 1 1 calc R U . . .
H7B H 0.792537 0.191228 0.079229 0.037 Uiso 1 1 calc R U . . .
C8 C 0.51969(9) 0.22574(4) 0.21621(11) 0.0219(2) Uani 1 1 d . . . . .
C9 C 0.62027(9) 0.20851(4) 0.22381(10) 0.0211(2) Uani 1 1 d . . . . .
C10 C 0.42950(9) 0.21544(4) 0.29743(11) 0.0224(2) Uani 1 1 d . . . . .
H10A H 0.377175 0.241822 0.280486 0.027 Uiso 1 1 calc R U . . .
H10B H 0.452423 0.218645 0.387742 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3254(3) 0.1410(2) 0.1053(3) 0.0261(3) Uani 0.676(7) 1 d D U P A 1
C12 C 0.3292(4) 0.09396(19) 0.0506(5) 0.0515(12) Uani 0.676(7) 1 d D U P A 1
H12 H 0.351967 0.066076 0.100255 0.062 Uiso 0.676(7) 1 calc R U P A 1
C13 C 0.3000(4) 0.08692(18) -0.0769(5) 0.0712(13) Uani 0.676(7) 1 d D U P A 1
H13 H 0.302869 0.054375 -0.113665 0.085 Uiso 0.676(7) 1 calc R U P A 1
C14 C 0.2668(3) 0.12754(18) -0.1502(5) 0.0586(11) Uani 0.676(7) 1 d D U P A 1
H14 H 0.247019 0.122803 -0.237082 0.070 Uiso 0.676(7) 1 calc R U P A 1
C15 C 0.2626(2) 0.17393(12) -0.0975(3) 0.0341(7) Uani 0.676(7) 1 d D U P A 1
H15 H 0.239940 0.201650 -0.147773 0.041 Uiso 0.676(7) 1 calc R U P A 1
C16 C 0.2913(2) 0.18125(12) 0.0295(3) 0.0291(6) Uani 0.676(7) 1 d D U P A 1
H16 H 0.287704 0.213936 0.065319 0.035 Uiso 0.676(7) 1 calc R U P A 1
C11' C 0.3265(5) 0.1387(5) 0.1053(6) 0.0261(3) Uani 0.324(7) 1 d D U P A 2
C12' C 0.3010(6) 0.0891(4) 0.0693(9) 0.0277(12) Uani 0.324(7) 1 d D U P A 2
H12' H 0.298877 0.064102 0.133758 0.033 Uiso 0.324(7) 1 calc R U P A 2
C13' C 0.2789(6) 0.0751(3) -0.0558(8) 0.0473(15) Uani 0.324(7) 1 d D U P A 2
H13' H 0.261677 0.041325 -0.076253 0.057 Uiso 0.324(7) 1 calc R U P A 2
C14' C 0.2823(7) 0.1112(3) -0.1500(9) 0.0535(18) Uani 0.324(7) 1 d D U P A 2
H14' H 0.268109 0.102037 -0.236108 0.064 Uiso 0.324(7) 1 calc R U P A 2
C15' C 0.3055(8) 0.1592(3) -0.1209(6) 0.0552(15) Uani 0.324(7) 1 d D U P A 2
H15' H 0.306782 0.183792 -0.186362 0.066 Uiso 0.324(7) 1 calc R U P A 2
C16' C 0.3278(7) 0.1731(3) 0.0062(7) 0.0397(14) Uani 0.324(7) 1 d D U P A 2
H16' H 0.344379 0.207106 0.024714 0.048 Uiso 0.324(7) 1 calc R U P A 2
C17 C 0.24551(9) 0.15375(4) 0.37374(12) 0.0244(2) Uani 1 1 d . . . . .
C18 C 0.24503(10) 0.17861(5) 0.49090(12) 0.0311(3) Uani 1 1 d . . . . .
H18 H 0.306033 0.194638 0.522096 0.037 Uiso 1 1 calc R U . . .
C19 C 0.15666(11) 0.18022(6) 0.56233(14) 0.0378(3) Uani 1 1 d . . . . .
H19 H 0.157503 0.197765 0.641108 0.045 Uiso 1 1 calc R U . . .
C20 C 0.06728(11) 0.15645(6) 0.51972(15) 0.0389(3) Uani 1 1 d . . . . .
H20 H 0.007035 0.157572 0.569018 0.047 Uiso 1 1 calc R U . . .
C21 C 0.06647(10) 0.13115(5) 0.40510(15) 0.0369(3) Uani 1 1 d . . . . .
H21 H 0.005669 0.114456 0.375731 0.044 Uiso 1 1 calc R U . . .
C22 C 0.15446(10) 0.12999(5) 0.33237(13) 0.0309(3) Uani 1 1 d . . . . .
H22 H 0.152682 0.112753 0.253148 0.037 Uiso 1 1 calc R U . . .
C23 C 0.49244(10) 0.10527(5) 0.53312(11) 0.0262(2) Uani 1 1 d . . . . .
H23A H 0.428144 0.096442 0.574500 0.039 Uiso 1 1 calc R U . . .
H23B H 0.506722 0.141080 0.545821 0.039 Uiso 1 1 calc R U . . .
H23C H 0.549197 0.085410 0.570427 0.039 Uiso 1 1 calc R U . . .
C24 C 0.43878(10) 0.02446(5) 0.33132(13) 0.0298(3) Uani 1 1 d . . . . .
H24A H 0.484445 0.002224 0.381289 0.045 Uiso 1 1 calc R U . . .
H24B H 0.443016 0.016090 0.240749 0.045 Uiso 1 1 calc R U . . .
H24C H 0.367695 0.020094 0.358443 0.045 Uiso 1 1 calc R U . . .
C25 C 0.73404(9) 0.06421(4) 0.37466(11) 0.0230(2) Uani 1 1 d . . . . .
C26 C 0.73107(10) 0.01173(5) 0.36373(12) 0.0301(3) Uani 1 1 d . . . . .
H26 H 0.686093 -0.003190 0.301708 0.036 Uiso 1 1 calc R U . . .
C27 C 0.79230(11) -0.01894(5) 0.44140(14) 0.0354(3) Uani 1 1 d . . . . .
H27 H 0.789529 -0.054373 0.431510 0.043 Uiso 1 1 calc R U . . .
C28 C 0.85741(10) 0.00220(6) 0.53329(14) 0.0376(3) Uani 1 1 d . . . . .
H28 H 0.899519 -0.018695 0.586360 0.045 Uiso 1 1 calc R U . . .
C29 C 0.86098(11) 0.05370(6) 0.54757(15) 0.0390(3) Uani 1 1 d . . . . .
H29 H 0.905009 0.068253 0.611188 0.047 Uiso 1 1 calc R U . . .
C30 C 0.80011(10) 0.08436(5) 0.46882(13) 0.0304(3) Uani 1 1 d . . . . .
H30 H 0.803545 0.119753 0.479315 0.037 Uiso 1 1 calc R U . . .
C31 C 0.65718(9) 0.09303(4) 0.10155(11) 0.0242(2) Uani 1 1 d . . . . .
C32 C 0.59272(11) 0.11746(6) 0.01181(12) 0.0352(3) Uani 1 1 d . . . . .
H32 H 0.539760 0.138922 0.040684 0.042 Uiso 1 1 calc R U . . .
C33 C 0.60451(11) 0.11101(6) -0.11841(13) 0.0392(3) Uani 1 1 d . . . . .
H33 H 0.560812 0.128456 -0.177407 0.047 Uiso 1 1 calc R U . . .
C34 C 0.68007(11) 0.07911(5) -0.16182(12) 0.0345(3) Uani 1 1 d . . . . .
H34 H 0.687820 0.074198 -0.250638 0.041 Uiso 1 1 calc R U . . .
C35 C 0.74344(13) 0.05472(6) -0.07620(14) 0.0428(4) Uani 1 1 d . . . . .
H35 H 0.795203 0.032749 -0.105874 0.051 Uiso 1 1 calc R U . . .
C36 C 0.73284(12) 0.06178(5) 0.05421(13) 0.0366(3) Uani 1 1 d . . . . .
H36 H 0.778359 0.044842 0.112092 0.044 Uiso 1 1 calc R U . . .
C37 C 0.67612(9) 0.17326(4) 0.31163(10) 0.0205(2) Uani 1 1 d . . . . .
H37A H 0.658296 0.181144 0.400473 0.025 Uiso 1 1 calc R U . . .
H37B H 0.751256 0.178251 0.303740 0.025 Uiso 1 1 calc R U . . .
N1 N 0.66533(8) 0.23025(4) 0.12263(10) 0.0260(2) Uani 1 1 d . . . . .
N2 N 0.59826(9) 0.25962(4) 0.05613(11) 0.0329(2) Uani 1 1 d . . . . .
N3 N 0.50965(8) 0.25675(4) 0.11341(10) 0.0287(2) Uani 1 1 d . . . . .
Si1 Si 0.36502(2) 0.15211(2) 0.27587(3) 0.01995(8) Uani 1 1 d D . . . .
Si2 Si 0.47944(2) 0.09155(2) 0.35720(3) 0.01958(8) Uani 1 1 d . . . . .
Si3 Si 0.64354(2) 0.10506(2) 0.27693(3) 0.01971(8) 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 1.386(2) . ?
C1 C6 1.391(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3926(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.5120(19) . ?
C7 N1 1.4582(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N3 1.3627(15) . ?
C8 C9 1.3843(16) . ?
C8 C10 1.4926(16) . ?
C9 N1 1.3567(15) . ?
C9 C37 1.4904(15) . ?
C10 Si1 1.8938(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.381(5) . ?
C11 C16 1.399(6) . ?
C11 Si1 1.873(3) . ?
C12 C13 1.394(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.356(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C11' C16' 1.387(10) . ?
C11' C12' 1.410(11) . ?
C11' Si1 1.882(7) . ?
C12' C13' 1.389(10) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.380(9) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.348(8) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.407(8) . ?
C15' H15' 0.9500 . ?
C16' H16' 0.9500 . ?
C17 C18 1.3974(18) . ?
C17 C22 1.3993(17) . ?
C17 Si1 1.8847(12) . ?
C18 C19 1.3883(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.3916(19) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 Si2 1.8864(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si2 1.8808(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.3983(18) . ?
C25 C26 1.4027(17) . ?
C25 Si3 1.8845(12) . ?
C26 C27 1.3889(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3925(18) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.3897(18) . ?
C31 C32 1.4031(18) . ?
C31 Si3 1.8827(12) . ?
C32 C33 1.3910(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.366(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.3930(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 Si3 1.8980(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
N1 N2 1.3508(14) . ?
N2 N3 1.3147(16) . ?
Si1 Si2 2.3382(4) . ?
Si2 Si3 2.3400(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.53(13) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
C1 C2 C3 120.06(14) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 119.70(14) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.24(13) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.45(14) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.02(13) . . ?
C1 C6 C7 120.92(12) . . ?
C5 C6 C7 120.06(13) . . ?
N1 C7 C6 112.11(10) . . ?
N1 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N3 C8 C9 108.44(10) . . ?
N3 C8 C10 120.31(10) . . ?
C9 C8 C10 131.25(10) . . ?
N1 C9 C8 103.85(10) . . ?
N1 C9 C37 122.73(10) . . ?
C8 C9 C37 133.37(10) . . ?
C8 C10 Si1 116.51(8) . . ?
C8 C10 H10A 108.2 . . ?
Si1 C10 H10A 108.2 . . ?
C8 C10 H10B 108.2 . . ?
Si1 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C12 C11 C16 118.2(3) . . ?
C12 C11 Si1 122.0(4) . . ?
C16 C11 Si1 119.9(4) . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C16' C11' C12' 115.2(6) . . ?
C16' C11' Si1 125.5(8) . . ?
C12' C11' Si1 119.1(8) . . ?
C13' C12' C11' 123.0(7) . . ?
C13' C12' H12' 118.5 . . ?
C11' C12' H12' 118.5 . . ?
C14' C13' C12' 118.8(7) . . ?
C14' C13' H13' 120.6 . . ?
C12' C13' H13' 120.6 . . ?
C15' C14' C13' 120.6(8) . . ?
C15' C14' H14' 119.7 . . ?
C13' C14' H14' 119.7 . . ?
C14' C15' C16' 120.2(6) . . ?
C14' C15' H15' 119.9 . . ?
C16' C15' H15' 119.9 . . ?
C11' C16' C15' 122.1(6) . . ?
C11' C16' H16' 119.0 . . ?
C15' C16' H16' 119.0 . . ?
C18 C17 C22 117.63(12) . . ?
C18 C17 Si1 120.98(9) . . ?
C22 C17 Si1 121.40(10) . . ?
C19 C18 C17 120.93(13) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 120.56(13) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.44(13) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.20(13) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 121.23(13) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 117.07(11) . . ?
C30 C25 Si3 121.67(9) . . ?
C26 C25 Si3 121.01(9) . . ?
C27 C26 C25 121.59(13) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C28 C27 C26 119.92(13) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.84(12) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.08(13) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 121.49(12) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C36 C31 C32 116.86(11) . . ?
C36 C31 Si3 122.56(10) . . ?
C32 C31 Si3 120.53(9) . . ?
C33 C32 C31 121.57(13) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 119.84(13) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.62(12) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.61(13) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 121.48(13) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C9 C37 Si3 112.45(8) . . ?
C9 C37 H37A 109.1 . . ?
Si3 C37 H37A 109.1 . . ?
C9 C37 H37B 109.1 . . ?
Si3 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
N2 N1 C9 111.50(10) . . ?
N2 N1 C7 119.72(10) . . ?
C9 N1 C7 128.72(10) . . ?
N3 N2 N1 106.82(9) . . ?
N2 N3 C8 109.38(10) . . ?
C11 Si1 C17 108.47(11) . . ?
C11' Si1 C17 108.8(2) . . ?
C11 Si1 C10 111.31(18) . . ?
C11' Si1 C10 112.9(4) . . ?
C17 Si1 C10 106.37(5) . . ?
C11 Si1 Si2 113.31(17) . . ?
C11' Si1 Si2 111.5(3) . . ?
C17 Si1 Si2 109.93(4) . . ?
C10 Si1 Si2 107.24(4) . . ?
C24 Si2 C23 110.05(6) . . ?
C24 Si2 Si1 115.44(4) . . ?
C23 Si2 Si1 105.26(4) . . ?
C24 Si2 Si3 110.40(4) . . ?
C23 Si2 Si3 105.37(4) . . ?
Si1 Si2 Si3 109.741(16) . . ?
C31 Si3 C25 111.15(5) . . ?
C31 Si3 C37 108.92(5) . . ?
C25 Si3 C37 108.39(5) . . ?
C31 Si3 Si2 115.92(4) . . ?
C25 Si3 Si2 105.97(4) . . ?
C37 Si3 Si2 106.16(4) . . ?

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
C6 C1 C2 C3 -0.5(2) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 C6 -0.3(2) . . . . ?
C2 C1 C6 C5 0.35(19) . . . . ?
C2 C1 C6 C7 -179.77(12) . . . . ?
C4 C5 C6 C1 0.07(19) . . . . ?
C4 C5 C6 C7 -179.81(12) . . . . ?
C1 C6 C7 N1 -43.77(16) . . . . ?
C5 C6 C7 N1 136.11(12) . . . . ?
N3 C8 C9 N1 -0.50(13) . . . . ?
C10 C8 C9 N1 178.98(12) . . . . ?
N3 C8 C9 C37 -178.15(12) . . . . ?
C10 C8 C9 C37 1.3(2) . . . . ?
N3 C8 C10 Si1 104.03(11) . . . . ?
C9 C8 C10 Si1 -75.40(15) . . . . ?
C16 C11 C12 C13 0.18(13) . . . . ?
Si1 C11 C12 C13 -179.5(3) . . . . ?
C11 C12 C13 C14 0.06(13) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 C11 0.3(3) . . . . ?
C12 C11 C16 C15 -0.4(3) . . . . ?
Si1 C11 C16 C15 179.3(2) . . . . ?
C16' C11' C12' C13' 0.11(14) . . . . ?
Si1 C11' C12' C13' -175.3(5) . . . . ?
C11' C12' C13' C14' 0.31(15) . . . . ?
C12' C13' C14' C15' -0.8(3) . . . . ?
C13' C14' C15' C16' 0.8(4) . . . . ?
C12' C11' C16' C15' -0.1(3) . . . . ?
Si1 C11' C16' C15' 174.9(6) . . . . ?
C14' C15' C16' C11' -0.3(4) . . . . ?
C22 C17 C18 C19 -0.98(19) . . . . ?
Si1 C17 C18 C19 179.36(10) . . . . ?
C17 C18 C19 C20 1.0(2) . . . . ?
C18 C19 C20 C21 -0.2(2) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C20 C21 C22 C17 0.7(2) . . . . ?
C18 C17 C22 C21 0.13(19) . . . . ?
Si1 C17 C22 C21 179.79(10) . . . . ?
C30 C25 C26 C27 -1.10(19) . . . . ?
Si3 C25 C26 C27 -175.47(10) . . . . ?
C25 C26 C27 C28 0.7(2) . . . . ?
C26 C27 C28 C29 0.2(2) . . . . ?
C27 C28 C29 C30 -0.7(2) . . . . ?
C28 C29 C30 C25 0.3(2) . . . . ?
C26 C25 C30 C29 0.55(19) . . . . ?
Si3 C25 C30 C29 174.88(11) . . . . ?
C36 C31 C32 C33 -0.5(2) . . . . ?
Si3 C31 C32 C33 176.92(12) . . . . ?
C31 C32 C33 C34 1.2(2) . . . . ?
C32 C33 C34 C35 -0.9(2) . . . . ?
C33 C34 C35 C36 -0.2(2) . . . . ?
C32 C31 C36 C35 -0.6(2) . . . . ?
Si3 C31 C36 C35 -177.94(12) . . . . ?
C34 C35 C36 C31 0.9(2) . . . . ?
N1 C9 C37 Si3 -101.14(11) . . . . ?
C8 C9 C37 Si3 76.14(15) . . . . ?
C8 C9 N1 N2 0.54(13) . . . . ?
C37 C9 N1 N2 178.51(10) . . . . ?
C8 C9 N1 C7 177.97(12) . . . . ?
C37 C9 N1 C7 -4.06(19) . . . . ?
C6 C7 N1 N2 108.04(13) . . . . ?
C6 C7 N1 C9 -69.21(16) . . . . ?
C9 N1 N2 N3 -0.38(14) . . . . ?
C7 N1 N2 N3 -178.07(11) . . . . ?
N1 N2 N3 C8 0.04(14) . . . . ?
C9 C8 N3 N2 0.29(14) . . . . ?
C10 C8 N3 N2 -179.25(10) . . . . ?
C12 C11 Si1 C17 -98.6(2) . . . . ?
C16 C11 Si1 C17 81.8(3) . . . . ?
C12 C11 Si1 C10 144.8(2) . . . . ?
C16 C11 Si1 C10 -34.9(3) . . . . ?
C12 C11 Si1 Si2 23.8(2) . . . . ?
C16 C11 Si1 Si2 -155.9(2) . . . . ?
C16' C11' Si1 C17 107.7(5) . . . . ?
C12' C11' Si1 C17 -77.4(4) . . . . ?
C16' C11' Si1 C10 -10.1(6) . . . . ?
C12' C11' Si1 C10 164.8(3) . . . . ?
C16' C11' Si1 Si2 -130.9(5) . . . . ?
C12' C11' Si1 Si2 44.0(4) . . . . ?
C18 C17 Si1 C11 -156.5(2) . . . . ?
C22 C17 Si1 C11 23.8(2) . . . . ?
C18 C17 Si1 C11' -158.5(4) . . . . ?
C22 C17 Si1 C11' 21.8(4) . . . . ?
C18 C17 Si1 C10 -36.67(11) . . . . ?
C22 C17 Si1 C10 143.68(10) . . . . ?
C18 C17 Si1 Si2 79.11(10) . . . . ?
C22 C17 Si1 Si2 -100.54(10) . . . . ?
C8 C10 Si1 C11 -54.78(16) . . . . ?
C8 C10 Si1 C11' -53.5(3) . . . . ?
C8 C10 Si1 C17 -172.75(8) . . . . ?
C8 C10 Si1 Si2 69.67(9) . . . . ?
C36 C31 Si3 C25 -6.36(13) . . . . ?
C32 C31 Si3 C25 176.38(10) . . . . ?
C36 C31 Si3 C37 112.99(12) . . . . ?
C32 C31 Si3 C37 -64.27(12) . . . . ?
C36 C31 Si3 Si2 -127.43(11) . . . . ?
C32 C31 Si3 Si2 55.31(11) . . . . ?
C30 C25 Si3 C31 128.63(10) . . . . ?
C26 C25 Si3 C31 -57.26(11) . . . . ?
C30 C25 Si3 C37 8.97(11) . . . . ?
C26 C25 Si3 C37 -176.92(10) . . . . ?
C30 C25 Si3 Si2 -104.62(10) . . . . ?
C26 C25 Si3 Si2 69.49(10) . . . . ?
C9 C37 Si3 C31 49.75(9) . . . . ?
C9 C37 Si3 C25 170.80(8) . . . . ?
C9 C37 Si3 Si2 -75.73(8) . . . . ?

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.037



####################################################################### 
# 
# 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_Si-COy
_database_code_depnum_ccdc_archive 'CCDC 2327772'
loop_
_audit_author_name
_audit_author_address
'Maxime Siegler'
;Johns Hopkins University
United States of America
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2024-04-04 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         'C32 H36 Si4'
_chemical_formula_sum            'C32 H36 Si4'
_chemical_formula_weight         532.97

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      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                   24.3501(13)
_cell_length_b                   11.0409(4)
_cell_length_c                   25.4353(11)
_cell_angle_alpha                90
_cell_angle_beta                 115.708(6)
_cell_angle_gamma                90
_cell_volume                     6161.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    4123
_cell_measurement_theta_min      3.8020
_cell_measurement_theta_max      67.1520

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    1.919
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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 0.587
_oxdiff_exptl_absorpt_empirical_full_max 1.526
_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     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            44958
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.014
_diffrn_reflns_theta_max         67.247
_diffrn_reflns_theta_full        67.247
_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             11030
_reflns_number_gt                6468
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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)+(0.0964P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11030
_refine_ls_number_parameters     657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1891
_refine_ls_wR_factor_gt          0.1550
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_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
C1A C 0.1277(2) 0.1411(3) 0.08223(17) 0.0228(9) Uani 1 1 d . . . . .
C2A C 0.1727(2) 0.0537(4) 0.09253(19) 0.0285(9) Uani 1 1 d . . . . .
H2A H 0.210589 0.060210 0.126115 0.034 Uiso 1 1 calc R U . . .
C3A C 0.1628(2) -0.0428(4) 0.0543(2) 0.0317(10) Uani 1 1 d . . . . .
H3A H 0.193548 -0.102407 0.062330 0.038 Uiso 1 1 calc R U . . .
C4A C 0.1086(2) -0.0522(4) 0.0048(2) 0.0313(10) Uani 1 1 d . . . . .
H4A H 0.102315 -0.117338 -0.021602 0.038 Uiso 1 1 calc R U . . .
C5A C 0.0637(2) 0.0325(4) -0.00634(19) 0.0306(10) Uani 1 1 d . . . . .
H5A H 0.026291 0.025966 -0.040448 0.037 Uiso 1 1 calc R U . . .
C6A C 0.0729(2) 0.1276(4) 0.03205(19) 0.0266(9) Uani 1 1 d . . . . .
H6A H 0.041170 0.184927 0.024117 0.032 Uiso 1 1 calc R U . . .
C7A C 0.1145(2) 0.4148(4) 0.09081(18) 0.0248(9) Uani 1 1 d . . . . .
C8A C 0.1036(2) 0.4206(4) 0.03244(19) 0.0317(10) Uani 1 1 d . . . . .
H8A H 0.108884 0.350066 0.013770 0.038 Uiso 1 1 calc R U . . .
C9A C 0.0849(3) 0.5286(4) 0.0007(2) 0.0395(12) Uani 1 1 d . . . . .
H9A H 0.078176 0.531133 -0.038952 0.047 Uiso 1 1 calc R U . . .
C10A C 0.0763(3) 0.6306(4) 0.0270(2) 0.0418(12) Uani 1 1 d . . . . .
H10A H 0.062177 0.703063 0.005114 0.050 Uiso 1 1 calc R U . . .
C11A C 0.0882(3) 0.6280(4) 0.0852(2) 0.0417(12) Uani 1 1 d . . . . .
H11A H 0.083688 0.699634 0.103717 0.050 Uiso 1 1 calc R U . . .
C12A C 0.1069(2) 0.5206(4) 0.1171(2) 0.0363(11) Uani 1 1 d . . . . .
H12A H 0.114457 0.519429 0.157000 0.044 Uiso 1 1 calc R U . . .
C13A C 0.0005(2) 0.2697(4) 0.1386(2) 0.0342(10) Uani 1 1 d . . . . .
H13A H -0.024523 0.253280 0.159325 0.051 Uiso 1 1 calc R U . . .
H13B H -0.012411 0.216796 0.104366 0.051 Uiso 1 1 calc R U . . .
H13C H -0.004636 0.354559 0.125970 0.051 Uiso 1 1 calc R U . . .
C14A C 0.1091(2) 0.3527(4) 0.25059(19) 0.0287(10) Uani 1 1 d . . . . .
H14A H 0.096723 0.434464 0.234839 0.043 Uiso 1 1 calc R U . . .
H14B H 0.153526 0.349348 0.272317 0.043 Uiso 1 1 calc R U . . .
H14C H 0.090375 0.332903 0.276758 0.043 Uiso 1 1 calc R U . . .
C15A C 0.0916(3) -0.0750(4) 0.1721(2) 0.0403(12) Uani 1 1 d . . . . .
H15A H 0.084117 -0.155370 0.183980 0.060 Uiso 1 1 calc R U . . .
H15B H 0.131830 -0.073817 0.171989 0.060 Uiso 1 1 calc R U . . .
H15C H 0.060230 -0.056846 0.132768 0.060 Uiso 1 1 calc R U . . .
C16A C 0.0169(2) 0.0140(5) 0.2335(3) 0.0488(14) Uani 1 1 d . . . . .
H16A H -0.018007 0.011266 0.194988 0.073 Uiso 1 1 calc R U . . .
H16B H 0.010988 0.079640 0.256549 0.073 Uiso 1 1 calc R U . . .
H16C H 0.020163 -0.063304 0.253581 0.073 Uiso 1 1 calc R U . . .
C17A C 0.1773(2) 0.1413(4) 0.36752(18) 0.0272(10) Uani 1 1 d . . . . .
C18A C 0.2284(2) 0.2129(4) 0.39520(19) 0.0318(10) Uani 1 1 d . . . . .
H18A H 0.262750 0.200947 0.387255 0.038 Uiso 1 1 calc R U . . .
C19A C 0.2303(3) 0.3029(4) 0.4349(2) 0.0414(13) Uani 1 1 d . . . . .
H19A H 0.265578 0.352030 0.453394 0.050 Uiso 1 1 calc R U . . .
C20A C 0.1811(3) 0.3197(4) 0.4469(2) 0.0458(15) Uani 1 1 d . . . . .
H20A H 0.182872 0.378363 0.474965 0.055 Uiso 1 1 calc R U . . .
C21A C 0.1288(3) 0.2515(5) 0.4183(2) 0.0481(15) Uani 1 1 d . . . . .
H21A H 0.094107 0.265578 0.425380 0.058 Uiso 1 1 calc R U . . .
C22A C 0.1273(3) 0.1629(4) 0.3795(2) 0.0380(12) Uani 1 1 d . . . . .
H22A H 0.091455 0.115462 0.360458 0.046 Uiso 1 1 calc R U . . .
C23A C 0.16785(19) -0.1316(4) 0.35099(18) 0.0233(9) Uani 1 1 d . . . . .
C24A C 0.1786(2) -0.1371(4) 0.4094(2) 0.0300(10) Uani 1 1 d . . . . .
H24A H 0.186687 -0.064716 0.431723 0.036 Uiso 1 1 calc R U . . .
C25A C 0.1775(2) -0.2471(4) 0.4355(2) 0.0395(12) Uani 1 1 d . . . . .
H25A H 0.185333 -0.249091 0.475499 0.047 Uiso 1 1 calc R U . . .
C26A C 0.1652(2) -0.3529(4) 0.4041(2) 0.0395(12) Uani 1 1 d . . . . .
H26A H 0.164737 -0.427842 0.422285 0.047 Uiso 1 1 calc R U . . .
C27A C 0.1537(2) -0.3498(4) 0.3461(2) 0.0349(11) Uani 1 1 d . . . . .
H27A H 0.144928 -0.422651 0.324124 0.042 Uiso 1 1 calc R U . . .
C28A C 0.1549(2) -0.2403(4) 0.3197(2) 0.0309(10) Uani 1 1 d . . . . .
H28A H 0.146667 -0.239206 0.279643 0.037 Uiso 1 1 calc R U . . .
C29A C 0.2458(2) 0.0117(4) 0.30575(18) 0.0242(9) Uani 1 1 d . . . . .
H29A H 0.281431 0.023409 0.343915 0.029 Uiso 1 1 calc R U . . .
H29B H 0.249875 -0.068301 0.290228 0.029 Uiso 1 1 calc R U . . .
C30A C 0.24487(19) 0.1070(4) 0.26535(18) 0.0242(9) Uani 1 1 d . . . . .
C31A C 0.23871(19) 0.1858(4) 0.23048(17) 0.0233(9) Uani 1 1 d . . . . .
C32A C 0.2234(2) 0.2802(4) 0.18549(17) 0.0256(9) Uani 1 1 d . . . . .
H32A H 0.247912 0.268842 0.163405 0.031 Uiso 1 1 calc R U . . .
H32B H 0.232743 0.361104 0.204068 0.031 Uiso 1 1 calc R U . . .
Si1 Si 0.13916(5) 0.26981(9) 0.13413(5) 0.0213(2) Uani 1 1 d . . . . .
Si2 Si 0.08312(5) 0.24014(10) 0.18871(5) 0.0222(3) Uani 1 1 d . . . . .
Si3 Si 0.08908(5) 0.04211(10) 0.22475(5) 0.0251(3) Uani 1 1 d . . . . .
Si4 Si 0.17288(5) 0.01582(10) 0.31592(5) 0.0219(2) Uani 1 1 d . . . . .
C1B C 0.38241(19) 0.3416(4) 0.41395(18) 0.0241(9) Uani 1 1 d . . . . .
C2B C 0.3821(2) 0.2314(4) 0.38655(19) 0.0296(10) Uani 1 1 d . . . . .
H2B H 0.369896 0.230448 0.345637 0.035 Uiso 1 1 calc R U . . .
C3B C 0.3994(2) 0.1231(4) 0.4177(2) 0.0337(11) Uani 1 1 d . . . . .
H3B H 0.398310 0.049526 0.397872 0.040 Uiso 1 1 calc R U . . .
C4B C 0.4180(2) 0.1229(4) 0.4773(2) 0.0326(11) Uani 1 1 d . . . . .
H4B H 0.430210 0.049395 0.498650 0.039 Uiso 1 1 calc R U . . .
C5B C 0.4188(2) 0.2310(4) 0.50589(19) 0.0323(11) Uani 1 1 d . . . . .
H5B H 0.431582 0.231394 0.546884 0.039 Uiso 1 1 calc R U . . .
C6B C 0.4008(2) 0.3380(4) 0.47431(19) 0.0255(9) Uani 1 1 d . . . . .
H6B H 0.401059 0.410941 0.494216 0.031 Uiso 1 1 calc R U . . .
C7B C 0.3738(2) 0.6153(4) 0.42323(17) 0.0227(9) Uani 1 1 d . . . . .
C8B C 0.4327(2) 0.6341(4) 0.46611(18) 0.0253(9) Uani 1 1 d . . . . .
H8B H 0.464725 0.583526 0.467100 0.030 Uiso 1 1 calc R U . . .
C9B C 0.4459(2) 0.7253(4) 0.50763(18) 0.0278(10) Uani 1 1 d . . . . .
H9B H 0.486448 0.736774 0.536599 0.033 Uiso 1 1 calc R U . . .
C10B C 0.3992(2) 0.7993(4) 0.5063(2) 0.0316(11) Uani 1 1 d . . . . .
H10B H 0.407597 0.860556 0.534971 0.038 Uiso 1 1 calc R U . . .
C11B C 0.3409(2) 0.7840(4) 0.4635(2) 0.0365(11) Uani 1 1 d . . . . .
H11B H 0.309353 0.836339 0.462215 0.044 Uiso 1 1 calc R U . . .
C12B C 0.3274(2) 0.6929(4) 0.4220(2) 0.0291(9) Uani 1 1 d . . . . .
H12B H 0.286887 0.683084 0.392774 0.035 Uiso 1 1 calc R U . . .
C13B C 0.3913(2) 0.3924(4) 0.2568(2) 0.0303(10) Uani 1 1 d . . . . .
H13D H 0.412290 0.405539 0.232003 0.045 Uiso 1 1 calc R U . . .
H13E H 0.347157 0.397740 0.233075 0.045 Uiso 1 1 calc R U . . .
H13F H 0.401658 0.311990 0.274764 0.045 Uiso 1 1 calc R U . . .
C14B C 0.4993(2) 0.4870(4) 0.3644(2) 0.0350(11) Uani 1 1 d . . . . .
H14D H 0.505574 0.404359 0.379952 0.053 Uiso 1 1 calc R U . . .
H14E H 0.512703 0.545066 0.396708 0.053 Uiso 1 1 calc R U . . .
H14F H 0.522896 0.499080 0.341925 0.053 Uiso 1 1 calc R U . . .
C15B C 0.4791(2) 0.7442(5) 0.2701(2) 0.0394(11) Uani 1 1 d . . . . .
H15D H 0.475691 0.824391 0.252483 0.059 Uiso 1 1 calc R U . . .
H15E H 0.485567 0.683111 0.245398 0.059 Uiso 1 1 calc R U . . .
H15F H 0.513715 0.743468 0.308882 0.059 Uiso 1 1 calc R U . . .
C16B C 0.4000(3) 0.8244(4) 0.3287(2) 0.0375(11) Uani 1 1 d . . . . .
H16D H 0.432183 0.810395 0.368145 0.056 Uiso 1 1 calc R U . . .
H16E H 0.360092 0.817127 0.329084 0.056 Uiso 1 1 calc R U . . .
H16F H 0.404492 0.905853 0.315765 0.056 Uiso 1 1 calc R U . . .
C17B C 0.3297(2) 0.8727(4) 0.14775(19) 0.0268(9) Uani 1 1 d . . . . .
C18B C 0.3386(2) 0.9856(4) 0.1755(2) 0.0323(10) Uani 1 1 d . . . . .
H18B H 0.341428 0.990385 0.213846 0.039 Uiso 1 1 calc R U . . .
C19B C 0.3434(2) 1.0912(4) 0.1474(2) 0.0379(12) Uani 1 1 d . . . . .
H19B H 0.348870 1.167157 0.166558 0.045 Uiso 1 1 calc R U . . .
C20B C 0.3401(2) 1.0851(4) 0.0920(2) 0.0388(12) Uani 1 1 d . . . . .
H20B H 0.343910 1.156750 0.073142 0.047 Uiso 1 1 calc R U . . .
C21B C 0.3311(2) 0.9743(4) 0.0636(2) 0.0377(11) Uani 1 1 d . . . . .
H21B H 0.328086 0.970098 0.025165 0.045 Uiso 1 1 calc R U . . .
C22B C 0.3266(2) 0.8698(4) 0.09169(19) 0.0302(10) Uani 1 1 d . . . . .
H22B H 0.321315 0.794187 0.072245 0.036 Uiso 1 1 calc R U . . .
C23B C 0.3166(2) 0.5999(4) 0.13566(18) 0.0250(9) Uani 1 1 d . . . . .
C24B C 0.3697(2) 0.5613(4) 0.1316(2) 0.0346(11) Uani 1 1 d . . . . .
H24B H 0.407634 0.598474 0.155456 0.042 Uiso 1 1 calc R U . . .
C25B C 0.3678(3) 0.4699(4) 0.0934(2) 0.0384(12) Uani 1 1 d . . . . .
H25B H 0.404469 0.442510 0.092646 0.046 Uiso 1 1 calc R U . . .
C26B C 0.3131(3) 0.4190(4) 0.0568(2) 0.0359(12) Uani 1 1 d . . . . .
H26B H 0.311586 0.359096 0.029354 0.043 Uiso 1 1 calc R U . . .
C27B C 0.2609(3) 0.4547(4) 0.0599(2) 0.0396(12) Uani 1 1 d . . . . .
H27B H 0.223120 0.418197 0.035190 0.048 Uiso 1 1 calc R U . . .
C28B C 0.2628(2) 0.5442(4) 0.0991(2) 0.0344(11) Uani 1 1 d . . . . .
H28B H 0.226033 0.567536 0.100781 0.041 Uiso 1 1 calc R U . . .
C29B C 0.2500(2) 0.7400(4) 0.19605(18) 0.0257(9) Uani 1 1 d . . . . .
H29C H 0.246494 0.821529 0.210534 0.031 Uiso 1 1 calc R U . . .
H29D H 0.214013 0.726532 0.158367 0.031 Uiso 1 1 calc R U . . .
C30B C 0.2522(2) 0.6476(4) 0.23839(18) 0.0261(9) Uani 1 1 d . . . . .
C31B C 0.2599(2) 0.5706(4) 0.27398(18) 0.0251(9) Uani 1 1 d . . . . .
C32B C 0.2754(2) 0.4779(4) 0.31943(18) 0.0272(9) Uani 1 1 d . . . . .
H32C H 0.265485 0.396593 0.301268 0.033 Uiso 1 1 calc R U . . .
H32D H 0.251162 0.490736 0.341736 0.033 Uiso 1 1 calc R U . . .
Si5 Si 0.35981(5) 0.48667(10) 0.37051(5) 0.0215(2) Uani 1 1 d . . . . .
Si6 Si 0.41583(5) 0.51113(10) 0.31547(5) 0.0222(3) Uani 1 1 d . . . . .
Si7 Si 0.40653(5) 0.70850(10) 0.27717(5) 0.0239(3) Uani 1 1 d . . . . .
Si8 Si 0.32259(5) 0.73020(10) 0.18539(5) 0.0230(3) 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 1.397(6) . ?
C1A C6A 1.398(6) . ?
C1A Si1 1.876(4) . ?
C2A C3A 1.391(6) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.376(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.372(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.384(6) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.392(6) . ?
C7A C12A 1.398(6) . ?
C7A Si1 1.888(4) . ?
C8A C9A 1.400(6) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.371(7) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.381(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.396(7) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A Si2 1.886(5) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A Si2 1.887(4) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A Si3 1.883(5) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A Si3 1.892(5) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C18A 1.382(7) . ?
C17A C22A 1.397(6) . ?
C17A Si4 1.880(4) . ?
C18A C19A 1.403(6) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.373(8) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.383(8) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.379(7) . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.395(6) . ?
C23A C28A 1.398(6) . ?
C23A Si4 1.885(4) . ?
C24A C25A 1.389(6) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.373(7) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.377(7) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.389(6) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.464(6) . ?
C29A Si4 1.904(4) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.205(6) . ?
C31A C32A 1.471(6) . ?
C32A Si1 1.897(4) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
Si1 Si2 2.3538(14) . ?
Si2 Si3 2.3509(15) . ?
Si3 Si4 2.3495(16) . ?
C1B C2B 1.400(6) . ?
C1B C6B 1.401(6) . ?
C1B Si5 1.887(4) . ?
C2B C3B 1.394(6) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.381(7) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.393(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.389(6) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.390(6) . ?
C7B C12B 1.408(6) . ?
C7B Si5 1.880(4) . ?
C8B C9B 1.392(6) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.388(6) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.375(7) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.390(6) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B Si6 1.878(4) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B Si6 1.885(5) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B Si7 1.894(5) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B Si7 1.887(4) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C22B 1.396(6) . ?
C17B C18B 1.402(6) . ?
C17B Si8 1.888(4) . ?
C18B C19B 1.398(7) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.379(7) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.388(7) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.385(6) . ?
C21B H21B 0.9500 . ?
C22B H22B 0.9500 . ?
C23B C28B 1.380(7) . ?
C23B C24B 1.408(6) . ?
C23B Si8 1.879(4) . ?
C24B C25B 1.387(6) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.371(7) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.367(7) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.390(7) . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
C29B C30B 1.468(6) . ?
C29B Si8 1.904(4) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.195(6) . ?
C31B C32B 1.466(6) . ?
C32B Si5 1.899(5) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
Si5 Si6 2.3559(14) . ?
Si6 Si7 2.3575(15) . ?
Si7 Si8 2.3549(16) . ?

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 117.2(4) . . ?
C2A C1A Si1 121.7(3) . . ?
C6A C1A Si1 121.0(3) . . ?
C3A C2A C1A 120.9(4) . . ?
C3A C2A H2A 119.5 . . ?
C1A C2A H2A 119.5 . . ?
C4A C3A C2A 120.2(4) . . ?
C4A C3A H3A 119.9 . . ?
C2A C3A H3A 119.9 . . ?
C5A C4A C3A 120.0(4) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.1(4) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C1A 121.5(4) . . ?
C5A C6A H6A 119.2 . . ?
C1A C6A H6A 119.2 . . ?
C8A C7A C12A 117.9(4) . . ?
C8A C7A Si1 121.8(3) . . ?
C12A C7A Si1 120.3(3) . . ?
C7A C8A C9A 121.2(4) . . ?
C7A C8A H8A 119.4 . . ?
C9A C8A H8A 119.4 . . ?
C10A C9A C8A 119.9(4) . . ?
C10A C9A H9A 120.1 . . ?
C8A C9A H9A 120.1 . . ?
C9A C10A C11A 120.1(4) . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A C12A 120.2(4) . . ?
C10A C11A H11A 119.9 . . ?
C12A C11A H11A 119.9 . . ?
C11A C12A C7A 120.7(4) . . ?
C11A C12A H12A 119.7 . . ?
C7A C12A H12A 119.7 . . ?
Si2 C13A H13A 109.5 . . ?
Si2 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
Si2 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
Si2 C14A H14A 109.5 . . ?
Si2 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
Si2 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
Si3 C15A H15A 109.5 . . ?
Si3 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
Si3 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
Si3 C16A H16A 109.5 . . ?
Si3 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
Si3 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C17A C22A 118.0(4) . . ?
C18A C17A Si4 122.9(3) . . ?
C22A C17A Si4 119.1(4) . . ?
C17A C18A C19A 120.8(5) . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A H18A 119.6 . . ?
C20A C19A C18A 119.8(5) . . ?
C20A C19A H19A 120.1 . . ?
C18A C19A H19A 120.1 . . ?
C19A C20A C21A 120.1(4) . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A H20A 119.9 . . ?
C22A C21A C20A 119.8(5) . . ?
C22A C21A H21A 120.1 . . ?
C20A C21A H21A 120.1 . . ?
C21A C22A C17A 121.4(5) . . ?
C21A C22A H22A 119.3 . . ?
C17A C22A H22A 119.3 . . ?
C24A C23A C28A 117.4(4) . . ?
C24A C23A Si4 121.4(3) . . ?
C28A C23A Si4 121.1(3) . . ?
C25A C24A C23A 120.9(4) . . ?
C25A C24A H24A 119.5 . . ?
C23A C24A H24A 119.5 . . ?
C26A C25A C24A 120.7(4) . . ?
C26A C25A H25A 119.7 . . ?
C24A C25A H25A 119.7 . . ?
C25A C26A C27A 119.6(4) . . ?
C25A C26A H26A 120.2 . . ?
C27A C26A H26A 120.2 . . ?
C26A C27A C28A 120.2(4) . . ?
C26A C27A H27A 119.9 . . ?
C28A C27A H27A 119.9 . . ?
C27A C28A C23A 121.3(4) . . ?
C27A C28A H28A 119.4 . . ?
C23A C28A H28A 119.4 . . ?
C30A C29A Si4 110.3(3) . . ?
C30A C29A H29A 109.6 . . ?
Si4 C29A H29A 109.6 . . ?
C30A C29A H29B 109.6 . . ?
Si4 C29A H29B 109.6 . . ?
H29A C29A H29B 108.1 . . ?
C31A C30A C29A 174.3(5) . . ?
C30A C31A C32A 173.2(4) . . ?
C31A C32A Si1 109.1(3) . . ?
C31A C32A H32A 109.9 . . ?
Si1 C32A H32A 109.9 . . ?
C31A C32A H32B 109.9 . . ?
Si1 C32A H32B 109.9 . . ?
H32A C32A H32B 108.3 . . ?
C1A Si1 C7A 108.61(18) . . ?
C1A Si1 C32A 108.48(19) . . ?
C7A Si1 C32A 109.02(19) . . ?
C1A Si1 Si2 111.22(13) . . ?
C7A Si1 Si2 110.07(13) . . ?
C32A Si1 Si2 109.40(13) . . ?
C13A Si2 C14A 108.8(2) . . ?
C13A Si2 Si3 106.99(15) . . ?
C14A Si2 Si3 110.23(14) . . ?
C13A Si2 Si1 107.38(15) . . ?
C14A Si2 Si1 109.30(14) . . ?
Si3 Si2 Si1 113.95(6) . . ?
C15A Si3 C16A 106.9(3) . . ?
C15A Si3 Si4 109.58(17) . . ?
C16A Si3 Si4 108.49(18) . . ?
C15A Si3 Si2 112.13(15) . . ?
C16A Si3 Si2 107.16(18) . . ?
Si4 Si3 Si2 112.34(6) . . ?
C17A Si4 C23A 107.58(18) . . ?
C17A Si4 C29A 109.8(2) . . ?
C23A Si4 C29A 107.44(18) . . ?
C17A Si4 Si3 111.11(15) . . ?
C23A Si4 Si3 111.52(14) . . ?
C29A Si4 Si3 109.33(14) . . ?
C2B C1B C6B 116.8(4) . . ?
C2B C1B Si5 120.6(3) . . ?
C6B C1B Si5 122.6(3) . . ?
C3B C2B C1B 121.8(4) . . ?
C3B C2B H2B 119.1 . . ?
C1B C2B H2B 119.1 . . ?
C4B C3B C2B 119.9(4) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C4B C5B 119.7(4) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C6B C5B C4B 119.8(4) . . ?
C6B C5B H5B 120.1 . . ?
C4B C5B H5B 120.1 . . ?
C5B C6B C1B 121.9(4) . . ?
C5B C6B H6B 119.0 . . ?
C1B C6B H6B 119.0 . . ?
C8B C7B C12B 118.1(4) . . ?
C8B C7B Si5 118.6(3) . . ?
C12B C7B Si5 123.3(3) . . ?
C7B C8B C9B 121.5(4) . . ?
C7B C8B H8B 119.2 . . ?
C9B C8B H8B 119.2 . . ?
C10B C9B C8B 119.3(4) . . ?
C10B C9B H9B 120.3 . . ?
C8B C9B H9B 120.3 . . ?
C11B C10B C9B 120.1(4) . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C11B C12B 120.8(4) . . ?
C10B C11B H11B 119.6 . . ?
C12B C11B H11B 119.6 . . ?
C11B C12B C7B 120.1(4) . . ?
C11B C12B H12B 120.0 . . ?
C7B C12B H12B 120.0 . . ?
Si6 C13B H13D 109.5 . . ?
Si6 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
Si6 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
Si6 C14B H14D 109.5 . . ?
Si6 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
Si6 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
Si7 C15B H15D 109.5 . . ?
Si7 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
Si7 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
Si7 C16B H16D 109.5 . . ?
Si7 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
Si7 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C22B C17B C18B 117.5(4) . . ?
C22B C17B Si8 121.5(3) . . ?
C18B C17B Si8 121.0(3) . . ?
C19B C18B C17B 120.9(4) . . ?
C19B C18B H18B 119.5 . . ?
C17B C18B H18B 119.5 . . ?
C20B C19B C18B 120.0(4) . . ?
C20B C19B H19B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C19B C20B C21B 120.0(4) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C22B C21B C20B 119.8(4) . . ?
C22B C21B H21B 120.1 . . ?
C20B C21B H21B 120.1 . . ?
C21B C22B C17B 121.7(4) . . ?
C21B C22B H22B 119.1 . . ?
C17B C22B H22B 119.1 . . ?
C28B C23B C24B 116.7(4) . . ?
C28B C23B Si8 124.7(3) . . ?
C24B C23B Si8 118.4(3) . . ?
C25B C24B C23B 121.3(5) . . ?
C25B C24B H24B 119.4 . . ?
C23B C24B H24B 119.4 . . ?
C26B C25B C24B 120.1(5) . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C27B C26B C25B 119.7(4) . . ?
C27B C26B H26B 120.1 . . ?
C25B C26B H26B 120.1 . . ?
C26B C27B C28B 120.3(5) . . ?
C26B C27B H27B 119.8 . . ?
C28B C27B H27B 119.8 . . ?
C23B C28B C27B 121.8(5) . . ?
C23B C28B H28B 119.1 . . ?
C27B C28B H28B 119.1 . . ?
C30B C29B Si8 109.0(3) . . ?
C30B C29B H29C 109.9 . . ?
Si8 C29B H29C 109.9 . . ?
C30B C29B H29D 109.9 . . ?
Si8 C29B H29D 109.9 . . ?
H29C C29B H29D 108.3 . . ?
C31B C30B C29B 173.4(5) . . ?
C30B C31B C32B 174.7(5) . . ?
C31B C32B Si5 109.6(3) . . ?
C31B C32B H32C 109.7 . . ?
Si5 C32B H32C 109.7 . . ?
C31B C32B H32D 109.7 . . ?
Si5 C32B H32D 109.7 . . ?
H32C C32B H32D 108.2 . . ?
C7B Si5 C1B 107.87(18) . . ?
C7B Si5 C32B 109.53(19) . . ?
C1B Si5 C32B 108.13(19) . . ?
C7B Si5 Si6 111.39(13) . . ?
C1B Si5 Si6 110.37(13) . . ?
C32B Si5 Si6 109.47(13) . . ?
C13B Si6 C14B 107.8(2) . . ?
C13B Si6 Si5 108.99(14) . . ?
C14B Si6 Si5 109.13(15) . . ?
C13B Si6 Si7 112.11(15) . . ?
C14B Si6 Si7 106.62(16) . . ?
Si5 Si6 Si7 112.02(6) . . ?
C16B Si7 C15B 106.7(2) . . ?
C16B Si7 Si8 108.77(17) . . ?
C15B Si7 Si8 109.24(17) . . ?
C16B Si7 Si6 111.19(15) . . ?
C15B Si7 Si6 107.76(17) . . ?
Si8 Si7 Si6 112.96(6) . . ?
C23B Si8 C17B 107.10(18) . . ?
C23B Si8 C29B 109.5(2) . . ?
C17B Si8 C29B 108.63(19) . . ?
C23B Si8 Si7 111.72(15) . . ?
C17B Si8 Si7 110.88(15) . . ?
C29B Si8 Si7 108.95(14) . . ?

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 -0.3(6) . . . . ?
Si1 C1A C2A C3A 178.4(3) . . . . ?
C1A C2A C3A C4A 1.3(6) . . . . ?
C2A C3A C4A C5A -1.2(7) . . . . ?
C3A C4A C5A C6A 0.1(6) . . . . ?
C4A C5A C6A C1A 0.9(6) . . . . ?
C2A C1A C6A C5A -0.8(6) . . . . ?
Si1 C1A C6A C5A -179.5(3) . . . . ?
C12A C7A C8A C9A -0.7(7) . . . . ?
Si1 C7A C8A C9A 179.6(4) . . . . ?
C7A C8A C9A C10A -0.8(8) . . . . ?
C8A C9A C10A C11A 2.4(8) . . . . ?
C9A C10A C11A C12A -2.3(9) . . . . ?
C10A C11A C12A C7A 0.8(8) . . . . ?
C8A C7A C12A C11A 0.7(7) . . . . ?
Si1 C7A C12A C11A -179.5(4) . . . . ?
C22A C17A C18A C19A 1.1(6) . . . . ?
Si4 C17A C18A C19A -177.8(3) . . . . ?
C17A C18A C19A C20A 0.6(7) . . . . ?
C18A C19A C20A C21A -2.6(7) . . . . ?
C19A C20A C21A C22A 2.8(7) . . . . ?
C20A C21A C22A C17A -1.0(8) . . . . ?
C18A C17A C22A C21A -0.9(7) . . . . ?
Si4 C17A C22A C21A 178.1(4) . . . . ?
C28A C23A C24A C25A 1.3(7) . . . . ?
Si4 C23A C24A C25A -177.0(4) . . . . ?
C23A C24A C25A C26A -0.7(8) . . . . ?
C24A C25A C26A C27A -0.2(8) . . . . ?
C25A C26A C27A C28A 0.4(8) . . . . ?
C26A C27A C28A C23A 0.2(7) . . . . ?
C24A C23A C28A C27A -1.1(7) . . . . ?
Si4 C23A C28A C27A 177.2(4) . . . . ?
C2A C1A Si1 C7A 133.3(3) . . . . ?
C6A C1A Si1 C7A -48.1(4) . . . . ?
C2A C1A Si1 C32A 14.9(4) . . . . ?
C6A C1A Si1 C32A -166.4(3) . . . . ?
C2A C1A Si1 Si2 -105.5(3) . . . . ?
C6A C1A Si1 Si2 73.2(3) . . . . ?
C8A C7A Si1 C1A -12.9(4) . . . . ?
C12A C7A Si1 C1A 167.3(4) . . . . ?
C8A C7A Si1 C32A 105.1(4) . . . . ?
C12A C7A Si1 C32A -74.7(4) . . . . ?
C8A C7A Si1 Si2 -134.9(4) . . . . ?
C12A C7A Si1 Si2 45.3(4) . . . . ?
C31A C32A Si1 C1A -78.2(3) . . . . ?
C31A C32A Si1 C7A 163.7(3) . . . . ?
C31A C32A Si1 Si2 43.2(3) . . . . ?
C18A C17A Si4 C23A 113.4(4) . . . . ?
C22A C17A Si4 C23A -65.6(4) . . . . ?
C18A C17A Si4 C29A -3.3(4) . . . . ?
C22A C17A Si4 C29A 177.8(3) . . . . ?
C18A C17A Si4 Si3 -124.3(3) . . . . ?
C22A C17A Si4 Si3 56.8(4) . . . . ?
C24A C23A Si4 C17A -11.5(4) . . . . ?
C28A C23A Si4 C17A 170.3(4) . . . . ?
C24A C23A Si4 C29A 106.7(4) . . . . ?
C28A C23A Si4 C29A -71.6(4) . . . . ?
C24A C23A Si4 Si3 -133.5(3) . . . . ?
C28A C23A Si4 Si3 48.2(4) . . . . ?
C6B C1B C2B C3B 0.0(7) . . . . ?
Si5 C1B C2B C3B 179.2(4) . . . . ?
C1B C2B C3B C4B -0.7(7) . . . . ?
C2B C3B C4B C5B 0.7(7) . . . . ?
C3B C4B C5B C6B 0.0(7) . . . . ?
C4B C5B C6B C1B -0.8(7) . . . . ?
C2B C1B C6B C5B 0.8(6) . . . . ?
Si5 C1B C6B C5B -178.4(3) . . . . ?
C12B C7B C8B C9B 1.2(6) . . . . ?
Si5 C7B C8B C9B -178.0(3) . . . . ?
C7B C8B C9B C10B 0.0(6) . . . . ?
C8B C9B C10B C11B -1.5(6) . . . . ?
C9B C10B C11B C12B 1.6(7) . . . . ?
C10B C11B C12B C7B -0.3(7) . . . . ?
C8B C7B C12B C11B -1.1(6) . . . . ?
Si5 C7B C12B C11B 178.1(3) . . . . ?
C22B C17B C18B C19B 0.8(7) . . . . ?
Si8 C17B C18B C19B -179.5(4) . . . . ?
C17B C18B C19B C20B -0.8(8) . . . . ?
C18B C19B C20B C21B 0.9(8) . . . . ?
C19B C20B C21B C22B -1.2(8) . . . . ?
C20B C21B C22B C17B 1.2(8) . . . . ?
C18B C17B C22B C21B -1.1(7) . . . . ?
Si8 C17B C22B C21B 179.3(4) . . . . ?
C28B C23B C24B C25B -1.2(7) . . . . ?
Si8 C23B C24B C25B -176.6(4) . . . . ?
C23B C24B C25B C26B 2.9(7) . . . . ?
C24B C25B C26B C27B -3.0(7) . . . . ?
C25B C26B C27B C28B 1.4(7) . . . . ?
C24B C23B C28B C27B -0.4(7) . . . . ?
Si8 C23B C28B C27B 174.7(4) . . . . ?
C26B C27B C28B C23B 0.3(8) . . . . ?
C8B C7B Si5 C1B 59.9(4) . . . . ?
C12B C7B Si5 C1B -119.3(3) . . . . ?
C8B C7B Si5 C32B 177.4(3) . . . . ?
C12B C7B Si5 C32B -1.8(4) . . . . ?
C8B C7B Si5 Si6 -61.4(3) . . . . ?
C12B C7B Si5 Si6 119.4(3) . . . . ?
C2B C1B Si5 C7B -174.1(3) . . . . ?
C6B C1B Si5 C7B 5.0(4) . . . . ?
C2B C1B Si5 C32B 67.5(4) . . . . ?
C6B C1B Si5 C32B -113.4(4) . . . . ?
C2B C1B Si5 Si6 -52.2(4) . . . . ?
C6B C1B Si5 Si6 126.9(3) . . . . ?
C31B C32B Si5 C7B 78.8(3) . . . . ?
C31B C32B Si5 C1B -163.9(3) . . . . ?
C31B C32B Si5 Si6 -43.6(3) . . . . ?
C28B C23B Si8 C17B -99.7(4) . . . . ?
C24B C23B Si8 C17B 75.3(4) . . . . ?
C28B C23B Si8 C29B 17.9(4) . . . . ?
C24B C23B Si8 C29B -167.1(3) . . . . ?
C28B C23B Si8 Si7 138.7(3) . . . . ?
C24B C23B Si8 Si7 -46.3(4) . . . . ?
C22B C17B Si8 C23B 3.4(4) . . . . ?
C18B C17B Si8 C23B -176.2(4) . . . . ?
C22B C17B Si8 C29B -114.8(4) . . . . ?
C18B C17B Si8 C29B 65.6(4) . . . . ?
C22B C17B Si8 Si7 125.6(4) . . . . ?
C18B C17B Si8 Si7 -54.1(4) . . . . ?

_refine_diff_density_max         1.549
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.094



