# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_dp-200a
_database_code_depnum_ccdc_archive 'CCDC 2080243'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_audit_creation_date             2021-02-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H18 O2 Si'
_chemical_formula_sum            'C14 H18 O2 Si'
_chemical_formula_weight         246.37
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.9100(14)
_cell_length_b                   16.060(3)
_cell_length_c                   12.250(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.67(3)
_cell_angle_gamma                90
_cell_volume                     1358.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             528
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31600
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.701
_diffrn_reflns_theta_min         1.663
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2173
_reflns_number_total             3127
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.603
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1550
_refine_ls_R_factor_gt           0.1174
_refine_ls_restrained_S_all      1.603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3122
_refine_ls_wR_factor_ref         0.3947
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.0015(6)
 -0.0015(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C11(H11), C9(H9), C8(H8)
3.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C12(H12A,H12B,
 H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.71643(16) 0.26770(7) 0.62124(9) 0.0531(5) Uani 1 1 d . . . . .
O2 O 0.7531(4) 0.56142(17) 0.1997(2) 0.0564(8) Uani 1 1 d . . . . .
O1 O 0.7599(5) 0.5135(2) 0.8343(2) 0.0640(9) Uani 1 1 d . . . . .
C4 C 0.7511(5) 0.5039(2) 0.4831(3) 0.0490(9) Uani 1 1 d . . . . .
C3 C 0.7418(5) 0.4158(2) 0.4789(3) 0.0490(9) Uani 1 1 d . . . . .
C1 C 0.7467(6) 0.4497(3) 0.6603(3) 0.0506(9) Uani 1 1 d . . . . .
C6 C 0.7563(5) 0.5501(3) 0.3894(3) 0.0500(9) Uani 1 1 d . . . . .
H6 H 0.762664 0.607899 0.393131 0.060 Uiso 1 1 calc R . . . .
C7 C 0.7520(6) 0.5102(3) 0.2885(3) 0.0505(9) Uani 1 1 d . . . . .
C5 C 0.7567(6) 0.5314(2) 0.5999(3) 0.0514(10) Uani 1 1 d . . . . .
H5A H 0.647027 0.566716 0.615599 0.062 Uiso 1 1 calc R . . . .
H5B H 0.875602 0.561045 0.618157 0.062 Uiso 1 1 calc R . . . .
C2 C 0.7360(5) 0.3823(2) 0.5920(3) 0.0499(9) Uani 1 1 d . . . . .
C11 C 0.7508(6) 0.4498(3) 0.7797(3) 0.0568(10) Uani 1 1 d . . . . .
H11 H 0.746335 0.398923 0.815799 0.068 Uiso 1 1 calc R . . . .
C9 C 0.7415(6) 0.3762(3) 0.3788(3) 0.0528(10) Uani 1 1 d . . . . .
H9 H 0.737937 0.318397 0.375324 0.063 Uiso 1 1 calc R . . . .
C8 C 0.7466(6) 0.4228(3) 0.2828(3) 0.0503(9) Uani 1 1 d . . . . .
H8 H 0.746309 0.396213 0.215325 0.060 Uiso 1 1 calc R . . . .
C10 C 0.7469(7) 0.5233(3) 0.0938(3) 0.0603(11) Uani 1 1 d . . . . .
H10A H 0.747896 0.565670 0.038594 0.090 Uiso 1 1 calc GR . . . .
H10B H 0.630851 0.490730 0.085348 0.090 Uiso 1 1 calc GR . . . .
H10C H 0.857676 0.487841 0.086597 0.090 Uiso 1 1 calc GR . . . .
C14 C 0.5216(7) 0.2224(3) 0.5304(4) 0.0611(11) Uani 1 1 d . . . . .
H14A H 0.410301 0.258157 0.529937 0.092 Uiso 1 1 calc GR . . . .
H14B H 0.486600 0.168373 0.557094 0.092 Uiso 1 1 calc GR . . . .
H14C H 0.567776 0.217265 0.457562 0.092 Uiso 1 1 calc GR . . . .
C13 C 0.9543(7) 0.2192(3) 0.5926(4) 0.0659(12) Uani 1 1 d . . . . .
H13A H 0.984119 0.228161 0.517421 0.099 Uiso 1 1 calc GR . . . .
H13B H 0.948238 0.160473 0.606792 0.099 Uiso 1 1 calc GR . . . .
H13C H 1.053225 0.243898 0.638695 0.099 Uiso 1 1 calc GR . . . .
C12 C 0.6481(9) 0.2445(3) 0.7646(4) 0.0745(14) Uani 1 1 d . . . . .
H12A H 0.753591 0.258756 0.813779 0.112 Uiso 1 1 calc GR . . . .
H12B H 0.619553 0.186203 0.771354 0.112 Uiso 1 1 calc GR . . . .
H12C H 0.535921 0.276456 0.782355 0.112 Uiso 1 1 calc GR . . . .


_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 C2 1.880(4) . ?
Si1 C14 1.869(5) . ?
Si1 C13 1.862(5) . ?
Si1 C12 1.870(5) . ?
O2 C7 1.365(4) . ?
O2 C10 1.434(5) . ?
O1 C11 1.224(5) . ?
C4 C3 1.417(5) . ?
C4 C6 1.368(5) . ?
C4 C5 1.497(5) . ?
C3 C2 1.487(5) . ?
C3 C9 1.381(5) . ?
C1 C5 1.508(5) . ?
C1 C2 1.370(6) . ?
C1 C11 1.462(5) . ?
C6 C7 1.392(5) . ?
C7 C8 1.405(6) . ?
C9 C8 1.395(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Si1 C2 108.80(19) . . ?
C14 Si1 C12 106.5(2) . . ?
C13 Si1 C2 107.75(19) . . ?
C13 Si1 C14 110.4(2) . . ?
C13 Si1 C12 110.0(3) . . ?
C12 Si1 C2 113.3(2) . . ?
C7 O2 C10 117.6(3) . . ?
C3 C4 C5 109.2(3) . . ?
C6 C4 C3 120.9(3) . . ?
C6 C4 C5 129.8(3) . . ?
C4 C3 C2 109.3(3) . . ?
C9 C3 C4 119.3(3) . . ?
C9 C3 C2 131.4(4) . . ?
C2 C1 C5 113.0(3) . . ?
C2 C1 C11 127.6(4) . . ?
C11 C1 C5 119.4(4) . . ?
C4 C6 C7 119.6(4) . . ?
O2 C7 C6 115.4(3) . . ?
O2 C7 C8 124.2(3) . . ?
C6 C7 C8 120.3(3) . . ?
C4 C5 C1 102.2(3) . . ?
C3 C2 Si1 122.4(3) . . ?
C1 C2 Si1 131.4(3) . . ?
C1 C2 C3 106.3(3) . . ?
O1 C11 C1 123.1(4) . . ?
C3 C9 C8 120.2(4) . . ?
C9 C8 C7 119.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.0015(6)
2 -0.0015(6)

####################################################################### 
# 
# 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_dp_18x
_database_code_depnum_ccdc_archive 'CCDC 2080244'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;University of Melbourne
Australia
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_audit_creation_date             2021-02-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H20 O2 Si'
_chemical_formula_sum            'C15 H20 O2 Si'
_chemical_formula_weight         260.40
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   16.140(3)
_cell_length_b                   7.0200(14)
_cell_length_c                   12.550(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1422.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33258
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.628
_diffrn_reflns_theta_min         2.056
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  Synchrotron
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1680
_reflns_number_total             1869
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1869
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          4.250
_refine_ls_shift/su_mean         0.091
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1536P)²+0.2957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.2006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H11A(0.5) H11B(0.5) H11C(0.5) H14A(0.5)
 H14B(0.5) H14C(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C3(H3)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C12(H12A,H12B,
 H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.50103(3) 0.750000 0.19475(5) 0.0241(3) Uani 1 2 d S T P . .
O2 O 0.80209(10) 0.750000 0.60523(13) 0.0321(4) Uani 1 2 d S T P . .
O1 O 0.33885(10) 0.750000 0.31332(12) 0.0340(5) Uani 1 2 d S T P . .
C7 C 0.58661(13) 0.750000 0.51068(16) 0.0238(5) Uani 1 2 d S T P . .
C6 C 0.65163(13) 0.750000 0.58358(17) 0.0248(5) Uani 1 2 d S T P . .
H6 H 0.641506 0.750000 0.658146 0.030 Uiso 1 2 calc RS T P . .
C8 C 0.49574(12) 0.750000 0.53212(18) 0.0243(5) Uani 1 2 d S T P . .
H8A H 0.478910 0.864912 0.572408 0.029 Uiso 0.5 1 calc R . . . .
H8B H 0.478910 0.635088 0.572408 0.029 Uiso 0.5 1 calc R . . . .
C5 C 0.73209(13) 0.750000 0.54331(17) 0.0266(5) Uani 1 2 d S T P . .
C2 C 0.60001(13) 0.750000 0.39977(17) 0.0238(5) Uani 1 2 d S T P . .
C9 C 0.45888(13) 0.750000 0.42106(16) 0.0244(5) Uani 1 2 d S T P . .
C1 C 0.51905(15) 0.750000 0.34437(17) 0.0249(5) Uani 1 2 d S T P . .
C10 C 0.36862(14) 0.750000 0.40357(18) 0.0265(5) Uani 1 2 d S T P . .
C11 C 0.31365(14) 0.750000 0.50120(17) 0.0295(5) Uani 1 2 d S T P . .
H11A H 0.321165 0.869568 0.540331 0.044 Uiso 0.5 1 calc GR . . A -1
H11B H 0.328573 0.642572 0.547228 0.044 Uiso 0.5 1 calc GR . . A -1
H11C H 0.255611 0.737860 0.479294 0.044 Uiso 0.5 1 calc GR . . A -1
C4 C 0.74644(13) 0.750000 0.43360(18) 0.0282(5) Uani 1 2 d S T P . .
H4 H 0.801806 0.750000 0.407924 0.034 Uiso 1 2 calc RS T P . .
C3 C 0.68140(14) 0.750000 0.36143(16) 0.0261(5) Uani 1 2 d S T P . .
H3 H 0.691965 0.750000 0.286964 0.031 Uiso 1 2 calc RS T P . .
C14 C 0.60122(15) 0.750000 0.11966(18) 0.0312(5) Uani 1 2 d S T P . .
H14A H 0.635016 0.641487 0.142549 0.047 Uiso 0.5 1 calc GR . . B -1
H14B H 0.631128 0.868763 0.133970 0.047 Uiso 0.5 1 calc GR . . B -1
H14C H 0.589965 0.739750 0.043138 0.047 Uiso 0.5 1 calc GR . . B -1
C13 C 0.44792(10) 0.5254(3) 0.15409(13) 0.0337(4) Uani 1 1 d . . . . .
H13A H 0.433969 0.531761 0.078171 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.397104 0.509702 0.195902 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.484803 0.416905 0.166823 0.050 Uiso 1 1 calc GR . . . .
C12 C 0.79096(16) 0.750000 0.7179(2) 0.0376(6) Uani 1 2 d S T P . .
H12A H 0.844400 0.772060 0.752877 0.056 Uiso 0.5 1 calc GR . . C -1
H12B H 0.768663 0.626599 0.740504 0.056 Uiso 0.5 1 calc GR . . C -1
H12C H 0.752177 0.851341 0.737811 0.056 Uiso 0.5 1 calc GR . . C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.900(2) . ?
Si1 C14 1.872(2) . ?
Si1 C13 1.8655(17) . ?
Si1 C13 1.8655(17) 7_575 ?
O2 C5 1.371(3) . ?
O2 C12 1.425(3) . ?
O1 C10 1.230(3) . ?
C7 C6 1.392(3) . ?
C7 C8 1.491(3) . ?
C7 C2 1.409(3) . ?
C6 C5 1.393(3) . ?
C8 C9 1.515(3) . ?
C5 C4 1.396(3) . ?
C2 C1 1.480(3) . ?
C2 C3 1.399(3) . ?
C9 C1 1.367(3) . ?
C9 C10 1.473(3) . ?
C10 C11 1.513(3) . ?
C4 C3 1.386(3) . ?

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
C14 Si1 C1 111.43(11) . . ?
C13 Si1 C1 109.92(6) . . ?
C13 Si1 C1 109.92(6) 7_575 . ?
C13 Si1 C14 105.02(7) 7_575 . ?
C13 Si1 C14 105.02(7) . . ?
C13 Si1 C13 115.35(11) 7_575 . ?
C5 O2 C12 117.28(18) . . ?
C6 C7 C8 128.52(19) . . ?
C6 C7 C2 122.2(2) . . ?
C2 C7 C8 109.23(19) . . ?
C5 C6 C7 117.65(19) . . ?
C7 C8 C9 102.72(17) . . ?
O2 C5 C6 124.2(2) . . ?
O2 C5 C4 114.97(19) . . ?
C6 C5 C4 120.81(19) . . ?
C7 C2 C1 109.19(19) . . ?
C3 C2 C7 118.95(19) . . ?
C3 C2 C1 131.87(19) . . ?
C1 C9 C8 111.62(18) . . ?
C1 C9 C10 126.7(2) . . ?
C10 C9 C8 121.69(18) . . ?
C2 C1 Si1 126.83(16) . . ?
C9 C1 Si1 125.93(18) . . ?
C9 C1 C2 107.24(18) . . ?
O1 C10 C9 121.6(2) . . ?
O1 C10 C11 121.1(2) . . ?
C9 C10 C11 117.33(19) . . ?
C3 C4 C5 121.2(2) . . ?
C4 C3 C2 119.1(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
