# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_5a'
_database_code_depnum_ccdc_archive 'CCDC 2255820'
loop_
_audit_author_name
_audit_author_address
'Sien Liu'
;Fujian Institute of Research on the Stucture of Matter, Chinese Academy of Sciences 
China
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2024-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 O2 Si'
_chemical_formula_sum            'C22 H26 O2 Si'
_chemical_formula_weight         350.52
_chemical_absolute_configuration unk

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.80280(10)
_cell_length_b                   10.05640(10)
_cell_length_c                   35.0886(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2047.61(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24781
_cell_measurement_theta_min      2.4900
_cell_measurement_theta_max      75.8510

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7220
_exptl_absorpt_correction_T_max  0.8117
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, Hy'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51911
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         71.99
_reflns_number_total             3991
_reflns_number_gt                3689
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0992P)²+0.4067P] 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     SHELXL
_refine_ls_extinction_coef       0.0023(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         3991
_refine_ls_number_parameters     227
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1646
_refine_ls_wR_factor_gt          0.1610
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.072
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.43398(14) 0.81541(8) 0.09513(2) 0.0662(3) Uani 1 1 d U . .
O1 O 1.0017(5) 0.4273(3) 0.23854(8) 0.0981(9) Uani 1 1 d . . .
O2 O 0.7219(4) 0.49832(19) 0.27679(6) 0.0690(5) Uani 1 1 d . . .
C1 C 0.5077(5) 0.5749(3) 0.27352(8) 0.0604(6) Uani 1 1 d . . .
H1A H 0.3780 0.5135 0.2703 0.072 Uiso 1 1 calc R . .
C2 C 0.5405(5) 0.6537(3) 0.23697(8) 0.0683(7) Uani 1 1 d . . .
H2A H 0.6222 0.7362 0.2417 0.082 Uiso 1 1 calc R . .
H2B H 0.3939 0.6733 0.2249 0.082 Uiso 1 1 calc R . .
C3 C 0.6844(5) 0.5585(3) 0.21268(8) 0.0699(8) Uani 1 1 d . . .
H3A H 0.5792 0.4939 0.2011 0.084 Uiso 1 1 calc R . .
C4 C 0.8241(6) 0.4871(3) 0.24248(9) 0.0697(8) Uani 1 1 d . . .
C5 C 0.8285(7) 0.6181(5) 0.18133(10) 0.0973(13) Uani 1 1 d . . .
H5A H 0.9099 0.6954 0.1909 0.117 Uiso 1 1 calc R . .
H5B H 0.9418 0.5537 0.1728 0.117 Uiso 1 1 calc R . .
C6 C 0.6807(10) 0.6572(5) 0.14910(11) 0.1132(16) Uani 1 1 d DU . .
H6A H 0.6164 0.5848 0.1365 0.136 Uiso 1 1 calc R . .
C7 C 0.6252(8) 0.7618(5) 0.13558(13) 0.1079(14) Uani 1 1 d DU . .
H7A H 0.6928 0.8336 0.1480 0.129 Uiso 1 1 calc R . .
C8 C 0.2583(8) 0.6801(4) 0.07500(18) 0.133(2) Uani 1 1 d . . .
H8A H 0.1648 0.7143 0.0547 0.200 Uiso 1 1 calc R . .
H8B H 0.1609 0.6438 0.0945 0.200 Uiso 1 1 calc R . .
H8C H 0.3576 0.6116 0.0653 0.200 Uiso 1 1 calc R . .
C9 C 0.6214(8) 0.8898(7) 0.05835(13) 0.127(2) Uani 1 1 d . . .
H9A H 0.5288 0.9194 0.0373 0.191 Uiso 1 1 calc R . .
H9B H 0.7299 0.8245 0.0496 0.191 Uiso 1 1 calc R . .
H9C H 0.7029 0.9641 0.0690 0.191 Uiso 1 1 calc R . .
C10 C 0.2379(6) 0.9451(3) 0.11369(12) 0.0833(10) Uani 1 1 d . . .
H10A H 0.1385 0.9752 0.0936 0.125 Uiso 1 1 calc R . .
H10B H 0.3268 1.0186 0.1231 0.125 Uiso 1 1 calc R . .
H10C H 0.1466 0.9089 0.1340 0.125 Uiso 1 1 calc R . .
C11 C 0.4752(4) 0.6533(3) 0.30991(7) 0.0546(6) Uani 1 1 d . . .
C12 C 0.6470(4) 0.7367(3) 0.32351(8) 0.0546(6) Uani 1 1 d . . .
H12A H 0.7782 0.7517 0.3089 0.065 Uiso 1 1 calc R . .
C13 C 0.6246(4) 0.7976(2) 0.35861(7) 0.0539(6) Uani 1 1 d . . .
H13A H 0.7426 0.8520 0.3675 0.065 Uiso 1 1 calc R . .
C14 C 0.4285(4) 0.7792(2) 0.38087(7) 0.0509(5) Uani 1 1 d . . .
C15 C 0.2529(4) 0.7003(3) 0.36591(8) 0.0593(6) Uani 1 1 d . . .
H15A H 0.1171 0.6893 0.3796 0.071 Uiso 1 1 calc R . .
C16 C 0.2774(4) 0.6383(3) 0.33102(8) 0.0589(6) Uani 1 1 d . . .
H16A H 0.1583 0.5857 0.3217 0.071 Uiso 1 1 calc R . .
C17 C 0.4126(4) 0.8358(2) 0.41983(7) 0.0520(5) Uani 1 1 d . . .
C18 C 0.2219(5) 0.9074(3) 0.43165(8) 0.0626(7) Uani 1 1 d . . .
H18A H 0.0996 0.9197 0.4149 0.075 Uiso 1 1 calc R . .
C19 C 0.2096(6) 0.9612(4) 0.46806(9) 0.0731(8) Uani 1 1 d . . .
H19A H 0.0817 1.0109 0.4753 0.088 Uiso 1 1 calc R . .
C20 C 0.3873(6) 0.9408(3) 0.49331(9) 0.0708(8) Uani 1 1 d . . .
H20A H 0.3794 0.9761 0.5178 0.085 Uiso 1 1 calc R . .
C21 C 0.5777(6) 0.8676(3) 0.48235(8) 0.0673(7) Uani 1 1 d . . .
H21A H 0.6974 0.8530 0.4995 0.081 Uiso 1 1 calc R . .
C22 C 0.5896(5) 0.8166(3) 0.44607(8) 0.0595(6) Uani 1 1 d . . .
H22A H 0.7190 0.7681 0.4389 0.071 Uiso 1 1 calc R . .


_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
Si1 C8 1.841(4) . ?
Si1 C10 1.850(3) . ?
Si1 C9 1.846(5) . ?
Si1 C7 1.880(4) . ?
O1 C4 1.201(4) . ?
O2 C4 1.347(4) . ?
O2 C1 1.467(3) . ?
C1 C11 1.512(4) . ?
C1 C2 1.519(4) . ?
C1 H1A 0.9800 . ?
C2 C3 1.529(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C5 1.506(5) . ?
C3 C4 1.506(4) . ?
C3 H3A 0.9800 . ?
C5 C6 1.473(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.199(5) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.375(4) . ?
C11 C12 1.388(4) . ?
C12 C13 1.382(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.393(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.394(4) . ?
C14 C17 1.484(4) . ?
C15 C16 1.381(4) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.384(4) . ?
C17 C22 1.393(4) . ?
C18 C19 1.390(5) . ?
C18 H18A 0.9300 . ?
C19 C20 1.375(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.382(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.374(4) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?

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
C8 Si1 C10 108.41(18) . . ?
C8 Si1 C9 110.9(3) . . ?
C10 Si1 C9 108.8(2) . . ?
C8 Si1 C7 113.9(3) . . ?
C10 Si1 C7 107.4(2) . . ?
C9 Si1 C7 107.2(2) . . ?
C4 O2 C1 110.3(2) . . ?
O2 C1 C11 108.2(2) . . ?
O2 C1 C2 103.5(2) . . ?
C11 C1 C2 117.2(2) . . ?
O2 C1 H1A 109.2 . . ?
C11 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
C1 C2 C3 102.3(2) . . ?
C1 C2 H2A 111.3 . . ?
C3 C2 H2A 111.3 . . ?
C1 C2 H2B 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C5 C3 C4 113.5(3) . . ?
C5 C3 C2 117.5(3) . . ?
C4 C3 C2 101.9(2) . . ?
C5 C3 H3A 107.9 . . ?
C4 C3 H3A 107.9 . . ?
C2 C3 H3A 107.9 . . ?
O1 C4 O2 121.5(3) . . ?
O1 C4 C3 128.4(3) . . ?
O2 C4 C3 110.1(3) . . ?
C6 C5 C3 110.1(4) . . ?
C6 C5 H5A 109.6 . . ?
C3 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C3 C5 H5B 109.6 . . ?
H5A C5 H5B 108.2 . . ?
C7 C6 C5 134.0(5) . . ?
C7 C6 H6A 113.0 . . ?
C5 C6 H6A 113.0 . . ?
C6 C7 Si1 135.1(5) . . ?
C6 C7 H7A 112.4 . . ?
Si1 C7 H7A 112.4 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 118.8(3) . . ?
C16 C11 C1 120.1(2) . . ?
C12 C11 C1 121.1(2) . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 121.2(2) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C15 C14 C13 117.5(2) . . ?
C15 C14 C17 121.3(2) . . ?
C13 C14 C17 121.1(2) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C11 C16 C15 120.9(2) . . ?
C11 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C18 C17 C22 117.6(2) . . ?
C18 C17 C14 121.7(2) . . ?
C22 C17 C14 120.7(2) . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C17 121.6(3) . . ?
C21 C22 H22A 119.2 . . ?
C17 C22 H22A 119.2 . . ?

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
C4 O2 C1 C11 -146.7(2) . . . . ?
C4 O2 C1 C2 -21.7(3) . . . . ?
O2 C1 C2 C3 33.0(3) . . . . ?
C11 C1 C2 C3 152.0(2) . . . . ?
C1 C2 C3 C5 -156.6(3) . . . . ?
C1 C2 C3 C4 -32.0(3) . . . . ?
C1 O2 C4 O1 -179.6(3) . . . . ?
C1 O2 C4 C3 0.7(3) . . . . ?
C5 C3 C4 O1 -32.2(5) . . . . ?
C2 C3 C4 O1 -159.4(4) . . . . ?
C5 C3 C4 O2 147.6(3) . . . . ?
C2 C3 C4 O2 20.4(3) . . . . ?
C4 C3 C5 C6 166.4(3) . . . . ?
C2 C3 C5 C6 -75.0(5) . . . . ?
C3 C5 C6 C7 111.8(7) . . . . ?
C5 C6 C7 Si1 -178.8(4) . . . . ?
C8 Si1 C7 C6 10.0(7) . . . . ?
C10 Si1 C7 C6 130.1(6) . . . . ?
C9 Si1 C7 C6 -113.1(6) . . . . ?
O2 C1 C11 C16 -123.3(3) . . . . ?
C2 C1 C11 C16 120.2(3) . . . . ?
O2 C1 C11 C12 53.9(3) . . . . ?
C2 C1 C11 C12 -62.6(3) . . . . ?
C16 C11 C12 C13 3.6(4) . . . . ?
C1 C11 C12 C13 -173.7(2) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C12 C13 C14 C15 -1.9(4) . . . . ?
C12 C13 C14 C17 175.0(2) . . . . ?
C13 C14 C15 C16 2.7(4) . . . . ?
C17 C14 C15 C16 -174.2(2) . . . . ?
C12 C11 C16 C15 -2.7(4) . . . . ?
C1 C11 C16 C15 174.5(2) . . . . ?
C14 C15 C16 C11 -0.4(4) . . . . ?
C15 C14 C17 C18 -51.9(3) . . . . ?
C13 C14 C17 C18 131.3(3) . . . . ?
C15 C14 C17 C22 127.2(3) . . . . ?
C13 C14 C17 C22 -49.6(3) . . . . ?
C22 C17 C18 C19 1.6(4) . . . . ?
C14 C17 C18 C19 -179.3(3) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C20 C21 C22 C17 -0.5(4) . . . . ?
C18 C17 C22 C21 -0.6(4) . . . . ?
C14 C17 C22 C21 -179.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        71.99
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_5a
_database_code_depnum_ccdc_archive 'CCDC 2264697'
loop_
_audit_author_name
_audit_author_address
'Sien Liu'
;Fujian Institute of Research on the Stucture of Matter, Chinese Academy of Sciences 
China
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2024-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 O2 Si'
_chemical_formula_sum            'C22 H26 O2 Si'
_chemical_formula_weight         350.52
_chemical_absolute_configuration unk

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.2304(2)
_cell_length_b                   24.1124(10)
_cell_length_c                   27.5082(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4132.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5995
_cell_measurement_theta_min      2.4100
_cell_measurement_theta_max      68.6100

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_T_max  0.9480
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, Hy'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14882
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         70.00
_reflns_number_total             7364
_reflns_number_gt                5653
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0999P)²+0.2870P] 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_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         7364
_refine_ls_number_parameters     451
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1652
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.090
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.97114(17) 0.29932(4) 0.58061(4) 0.0814(3) Uani 1 1 d . . .
Si2 Si 0.0082(2) -0.02185(6) 0.48284(4) 0.0949(4) Uani 1 1 d U . .
O1 O 0.6300(4) 0.49796(13) 0.75424(14) 0.1030(9) Uani 1 1 d . . .
O2 O 0.9412(4) 0.54065(10) 0.74838(9) 0.0786(7) Uani 1 1 d . . .
O3 O 0.8454(5) 0.06971(14) 0.63929(13) 0.1075(10) Uani 1 1 d . . .
O4 O 0.6010(4) 0.11378(12) 0.68227(10) 0.0801(7) Uani 1 1 d . . .
C1 C 1.1437(5) 0.53598(15) 0.72262(14) 0.0728(9) Uani 1 1 d . . .
H1A H 1.2599 0.5333 0.7465 0.087 Uiso 1 1 calc R . .
C2 C 1.1272(7) 0.48112(16) 0.69577(18) 0.0901(11) Uani 1 1 d . . .
H2A H 1.2034 0.4522 0.7131 0.108 Uiso 1 1 calc R . .
H2B H 1.1865 0.4842 0.6633 0.108 Uiso 1 1 calc R . .
C3 C 0.8909(7) 0.46872(16) 0.69376(15) 0.0792(9) Uani 1 1 d . . .
H3A H 0.8339 0.4837 0.6633 0.095 Uiso 1 1 calc R . .
C4 C 0.8011(5) 0.50221(15) 0.73496(14) 0.0719(9) Uani 1 1 d . . .
C5 C 0.8212(9) 0.40782(18) 0.69775(19) 0.1076(14) Uani 1 1 d DU . .
H5A H 0.8651 0.3932 0.7291 0.129 Uiso 1 1 calc R . .
H5B H 0.6660 0.4056 0.6958 0.129 Uiso 1 1 calc R . .
C6 C 0.9177(12) 0.3736(2) 0.6583(2) 0.149(2) Uani 1 1 d DU . .
H6A H 1.0623 0.3820 0.6543 0.179 Uiso 1 1 calc R . .
C7 C 0.8644(11) 0.3392(2) 0.6309(2) 0.1275(18) Uani 1 1 d DU . .
H7A H 0.7226 0.3291 0.6367 0.153 Uiso 1 1 calc R . .
C8 C 0.8775(10) 0.3313(3) 0.5231(2) 0.1224(17) Uani 1 1 d . . .
H8A H 0.9332 0.3683 0.5206 0.184 Uiso 1 1 calc R . .
H8B H 0.7235 0.3324 0.5228 0.184 Uiso 1 1 calc R . .
H8C H 0.9273 0.3096 0.4961 0.184 Uiso 1 1 calc R . .
C9 C 1.2693(7) 0.2973(2) 0.5821(3) 0.131(2) Uani 1 1 d . . .
H9A H 1.3246 0.3343 0.5796 0.196 Uiso 1 1 calc R . .
H9B H 1.3211 0.2755 0.5554 0.196 Uiso 1 1 calc R . .
H9C H 1.3160 0.2810 0.6122 0.196 Uiso 1 1 calc R . .
C10 C 0.8629(8) 0.22717(19) 0.5854(2) 0.1060(14) Uani 1 1 d . . .
H10A H 0.7089 0.2283 0.5848 0.159 Uiso 1 1 calc R . .
H10B H 0.9104 0.2107 0.6153 0.159 Uiso 1 1 calc R . .
H10C H 0.9140 0.2055 0.5585 0.159 Uiso 1 1 calc R . .
C11 C 1.1816(5) 0.58638(15) 0.69151(13) 0.0673(8) Uani 1 1 d . . .
C12 C 1.0254(6) 0.60922(17) 0.66235(16) 0.0861(11) Uani 1 1 d . . .
H12A H 0.8887 0.5937 0.6621 0.103 Uiso 1 1 calc R . .
C13 C 1.0680(6) 0.65495(18) 0.63340(16) 0.0862(11) Uani 1 1 d . . .
H13A H 0.9587 0.6697 0.6144 0.103 Uiso 1 1 calc R . .
C14 C 1.2677(5) 0.67898(14) 0.63212(12) 0.0653(8) Uani 1 1 d . . .
C15 C 1.4210(6) 0.65665(17) 0.66262(15) 0.0794(10) Uani 1 1 d . . .
H15A H 1.5570 0.6725 0.6635 0.095 Uiso 1 1 calc R . .
C16 C 1.3787(5) 0.61174(16) 0.69174(14) 0.0755(9) Uani 1 1 d . . .
H16A H 1.4859 0.5982 0.7121 0.091 Uiso 1 1 calc R . .
C17 C 1.3150(6) 0.72846(15) 0.60098(13) 0.0709(9) Uani 1 1 d . . .
C18 C 1.1914(8) 0.7397(2) 0.56028(19) 0.1005(13) Uani 1 1 d . . .
H18A H 1.0778 0.7163 0.5526 0.121 Uiso 1 1 calc R . .
C19 C 1.2332(10) 0.7848(2) 0.5310(2) 0.1148(16) Uani 1 1 d . . .
H19A H 1.1503 0.7910 0.5034 0.138 Uiso 1 1 calc R . .
C20 C 1.3955(9) 0.8202(2) 0.5424(2) 0.1100(15) Uani 1 1 d . . .
H20A H 1.4208 0.8513 0.5232 0.132 Uiso 1 1 calc R . .
C21 C 1.5219(9) 0.8099(2) 0.5822(2) 0.1115(15) Uani 1 1 d . . .
H21A H 1.6349 0.8336 0.5898 0.134 Uiso 1 1 calc R . .
C22 C 1.4803(8) 0.76428(18) 0.61087(16) 0.0943(12) Uani 1 1 d . . .
H22A H 1.5671 0.7576 0.6377 0.113 Uiso 1 1 calc R . .
C23 C 0.3731(5) 0.12767(15) 0.67801(14) 0.0724(9) Uani 1 1 d . . .
H23A H 0.2868 0.0975 0.6917 0.087 Uiso 1 1 calc R . .
C24 C 0.3376(6) 0.13031(16) 0.62350(14) 0.0765(9) Uani 1 1 d . . .
H24A H 0.1903 0.1214 0.6151 0.092 Uiso 1 1 calc R . .
H24B H 0.3729 0.1667 0.6107 0.092 Uiso 1 1 calc R . .
C25 C 0.4910(6) 0.08664(15) 0.60485(13) 0.0760(9) Uani 1 1 d . . .
H25A H 0.5466 0.0974 0.5729 0.091 Uiso 1 1 calc R . .
C26 C 0.6697(6) 0.08792(16) 0.64226(14) 0.0748(9) Uani 1 1 d . . .
C27 C 0.3955(8) 0.02769(18) 0.60254(16) 0.0908(11) Uani 1 1 d . . .
H27A H 0.5105 0.0011 0.5977 0.109 Uiso 1 1 calc R . .
H27B H 0.3262 0.0192 0.6332 0.109 Uiso 1 1 calc R . .
C28 C 0.2347(9) 0.0220(2) 0.5619(2) 0.1085(15) Uani 1 1 d . . .
H28A H 0.1391 0.0514 0.5592 0.130 Uiso 1 1 calc R . .
C29 C 0.2092(10) -0.0143(2) 0.5325(2) 0.1176(17) Uani 1 1 d U . .
H29A H 0.3062 -0.0435 0.5349 0.141 Uiso 1 1 calc R . .
C30 C 0.1619(15) -0.0378(5) 0.4284(3) 0.217(4) Uani 1 1 d U . .
H30A H 0.0661 -0.0417 0.4013 0.325 Uiso 1 1 calc R . .
H30B H 0.2392 -0.0718 0.4331 0.325 Uiso 1 1 calc R . .
H30C H 0.2615 -0.0083 0.4221 0.325 Uiso 1 1 calc R . .
C31 C -0.1543(14) 0.0407(3) 0.4742(3) 0.181(3) Uani 1 1 d U . .
H31A H -0.2564 0.0345 0.4487 0.272 Uiso 1 1 calc R . .
H31B H -0.0627 0.0712 0.4657 0.272 Uiso 1 1 calc R . .
H31C H -0.2290 0.0492 0.5039 0.272 Uiso 1 1 calc R . .
C32 C -0.1728(12) -0.0805(3) 0.4969(3) 0.167(3) Uani 1 1 d U . .
H32A H -0.2791 -0.0838 0.4718 0.250 Uiso 1 1 calc R . .
H32B H -0.2423 -0.0740 0.5275 0.250 Uiso 1 1 calc R . .
H32C H -0.0910 -0.1142 0.4986 0.250 Uiso 1 1 calc R . .
C33 C 0.3297(5) 0.18004(14) 0.70565(13) 0.0663(8) Uani 1 1 d . . .
C34 C 0.4784(6) 0.22159(17) 0.71222(16) 0.0856(11) Uani 1 1 d . . .
H34A H 0.6137 0.2178 0.6983 0.103 Uiso 1 1 calc R . .
C35 C 0.4328(6) 0.26863(17) 0.73883(17) 0.0857(11) Uani 1 1 d . . .
H35A H 0.5378 0.2957 0.7426 0.103 Uiso 1 1 calc R . .
C36 C 0.2322(5) 0.27629(13) 0.76016(13) 0.0645(7) Uani 1 1 d . . .
C37 C 0.0837(5) 0.23492(16) 0.75305(16) 0.0809(10) Uani 1 1 d . . .
H37A H -0.0527 0.2390 0.7663 0.097 Uiso 1 1 calc R . .
C38 C 0.1306(6) 0.18719(16) 0.72665(16) 0.0826(10) Uani 1 1 d . . .
H38A H 0.0265 0.1598 0.7231 0.099 Uiso 1 1 calc R . .
C39 C 0.1829(5) 0.32684(15) 0.78972(13) 0.0675(8) Uani 1 1 d . . .
C40 C 0.3146(7) 0.37287(16) 0.79005(16) 0.0854(11) Uani 1 1 d . . .
H40A H 0.4404 0.3723 0.7718 0.102 Uiso 1 1 calc R . .
C41 C 0.2657(9) 0.41935(18) 0.81634(18) 0.1005(13) Uani 1 1 d . . .
H41A H 0.3581 0.4496 0.8155 0.121 Uiso 1 1 calc R . .
C42 C 0.0843(8) 0.4219(2) 0.84357(19) 0.1042(14) Uani 1 1 d . . .
H42A H 0.0505 0.4536 0.8611 0.125 Uiso 1 1 calc R . .
C43 C -0.0463(9) 0.3769(2) 0.8445(2) 0.1159(17) Uani 1 1 d . . .
H43A H -0.1706 0.3779 0.8632 0.139 Uiso 1 1 calc R . .
C44 C 0.0014(7) 0.32973(19) 0.81826(17) 0.0965(12) Uani 1 1 d . . .
H44A H -0.0904 0.2994 0.8199 0.116 Uiso 1 1 calc R . .


_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
Si1 C7 1.810(6) . ?
Si1 C8 1.854(5) . ?
Si1 C9 1.858(5) . ?
Si1 C10 1.870(5) . ?
Si2 C30 1.818(7) . ?
Si2 C31 1.832(8) . ?
Si2 C32 1.850(7) . ?
Si2 C29 1.861(6) . ?
O1 C4 1.195(4) . ?
O2 C4 1.326(4) . ?
O2 C1 1.452(4) . ?
O3 C26 1.182(4) . ?
O4 C26 1.336(4) . ?
O4 C23 1.464(4) . ?
C1 C11 1.505(5) . ?
C1 C2 1.519(6) . ?
C2 C3 1.503(6) . ?
C3 C4 1.500(5) . ?
C3 C5 1.535(6) . ?
C5 C6 1.491(6) . ?
C6 C7 1.168(6) . ?
C11 C16 1.372(5) . ?
C11 C12 1.376(5) . ?
C12 C13 1.386(6) . ?
C13 C14 1.373(5) . ?
C14 C15 1.381(5) . ?
C14 C17 1.498(5) . ?
C15 C16 1.373(5) . ?
C17 C22 1.371(6) . ?
C17 C18 1.385(6) . ?
C18 C19 1.378(7) . ?
C19 C20 1.360(8) . ?
C20 C21 1.372(8) . ?
C21 C22 1.379(7) . ?
C23 C33 1.498(5) . ?
C23 C24 1.517(5) . ?
C24 C25 1.512(6) . ?
C25 C26 1.517(5) . ?
C25 C27 1.542(6) . ?
C27 C28 1.506(6) . ?
C28 C29 1.204(7) . ?
C33 C38 1.380(5) . ?
C33 C34 1.377(5) . ?
C34 C35 1.379(6) . ?
C35 C36 1.393(5) . ?
C36 C37 1.375(5) . ?
C36 C39 1.497(5) . ?
C37 C38 1.392(6) . ?
C39 C40 1.381(5) . ?
C39 C44 1.378(5) . ?
C40 C41 1.368(6) . ?
C41 C42 1.357(7) . ?
C42 C43 1.355(7) . ?
C43 C44 1.381(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
C7 Si1 C8 108.4(3) . . ?
C7 Si1 C9 111.3(3) . . ?
C8 Si1 C9 110.2(3) . . ?
C7 Si1 C10 107.9(2) . . ?
C8 Si1 C10 109.5(3) . . ?
C9 Si1 C10 109.5(2) . . ?
C30 Si2 C31 111.0(5) . . ?
C30 Si2 C32 109.4(5) . . ?
C31 Si2 C32 108.6(4) . . ?
C30 Si2 C29 105.7(4) . . ?
C31 Si2 C29 112.7(3) . . ?
C32 Si2 C29 109.4(3) . . ?
C4 O2 C1 112.5(3) . . ?
C26 O4 C23 110.6(3) . . ?
O2 C1 C11 110.6(3) . . ?
O2 C1 C2 104.2(3) . . ?
C11 C1 C2 115.9(3) . . ?
C1 C2 C3 104.9(3) . . ?
C4 C3 C2 103.3(3) . . ?
C4 C3 C5 110.8(3) . . ?
C2 C3 C5 117.7(4) . . ?
O1 C4 O2 121.6(4) . . ?
O1 C4 C3 128.4(4) . . ?
O2 C4 C3 110.0(3) . . ?
C6 C5 C3 111.3(4) . . ?
C7 C6 C5 138.4(7) . . ?
C6 C7 Si1 139.9(6) . . ?
C16 C11 C12 117.2(3) . . ?
C16 C11 C1 119.8(3) . . ?
C12 C11 C1 122.9(3) . . ?
C11 C12 C13 121.2(3) . . ?
C14 C13 C12 121.6(4) . . ?
C13 C14 C15 116.5(3) . . ?
C13 C14 C17 121.9(3) . . ?
C15 C14 C17 121.5(3) . . ?
C16 C15 C14 122.0(3) . . ?
C11 C16 C15 121.4(3) . . ?
C22 C17 C18 117.0(4) . . ?
C22 C17 C14 122.4(4) . . ?
C18 C17 C14 120.6(3) . . ?
C17 C18 C19 121.4(5) . . ?
C20 C19 C18 120.1(5) . . ?
C19 C20 C21 119.8(5) . . ?
C20 C21 C22 119.5(5) . . ?
C17 C22 C21 122.1(5) . . ?
O4 C23 C33 109.1(3) . . ?
O4 C23 C24 103.3(3) . . ?
C33 C23 C24 116.1(3) . . ?
C25 C24 C23 102.4(3) . . ?
C24 C25 C26 102.7(3) . . ?
C24 C25 C27 114.3(3) . . ?
C26 C25 C27 109.3(3) . . ?
O3 C26 O4 121.8(4) . . ?
O3 C26 C25 128.7(4) . . ?
O4 C26 C25 109.5(3) . . ?
C28 C27 C25 111.8(4) . . ?
C29 C28 C27 130.8(6) . . ?
C28 C29 Si2 130.9(5) . . ?
C38 C33 C34 117.3(3) . . ?
C38 C33 C23 118.7(3) . . ?
C34 C33 C23 124.0(3) . . ?
C35 C34 C33 122.0(3) . . ?
C34 C35 C36 121.2(3) . . ?
C37 C36 C35 116.6(3) . . ?
C37 C36 C39 122.0(3) . . ?
C35 C36 C39 121.4(3) . . ?
C36 C37 C38 122.2(3) . . ?
C33 C38 C37 120.7(3) . . ?
C40 C39 C44 116.3(4) . . ?
C40 C39 C36 122.4(3) . . ?
C44 C39 C36 121.3(3) . . ?
C41 C40 C39 122.0(4) . . ?
C42 C41 C40 120.9(4) . . ?
C43 C42 C41 118.3(4) . . ?
C42 C43 C44 121.3(4) . . ?
C43 C44 C39 121.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.037
