# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

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

data_las_471bis_0ma
_database_code_depnum_ccdc_archive 'CCDC 2394041'
loop_
_audit_author_name
_audit_author_address
'Lise-Marie Chamoreau'
;Sorbonne Universite, CNRS, IPCM 
France
;
_audit_update_record             
;
2024-10-26 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_audit_creation_date             2024-10-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H22 N2 Si'
_chemical_formula_sum            'C20 H22 N2 Si'
_chemical_formula_weight         318.48
_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'
N N 0.0061 0.0033 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.145(3)
_cell_length_b                   15.0646(13)
_cell_length_c                   21.593(3)
_cell_angle_alpha                90
_cell_angle_beta                 132.881(2)
_cell_angle_gamma                90
_cell_volume                     7185.6(14)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.3
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0486 before and 0.0445 after correction.
The Ratio of minimum to maximum transmission is 0.9382.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34880
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.369
_diffrn_reflns_theta_min         2.439
_diffrn_ambient_temperature      200
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'curved graphite monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Mo sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4986
_reflns_number_total             8964
_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       'SAINT Bruker'
_computing_data_collection       'APEX 4 bruker'
_computing_data_reduction        'SAINT Bruker'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+4.5556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1440
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C33(H33),
  C35(H35), C36(H36), C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C31(H31A,H31B,H31C), C40(H40A,H40B,
 H40C)
;
_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 0.40499(3) 0.58883(4) 0.79860(4) 0.04096(17) Uani 1 1 d . . . . .
N1 N 0.27429(8) 0.59742(11) 0.69321(11) 0.0381(4) Uani 1 1 d . . . . .
N2 N 0.40898(8) 0.40799(11) 0.75649(11) 0.0361(4) Uani 1 1 d . . . . .
C1 C 0.45213(11) 0.64050(17) 0.78181(18) 0.0618(8) Uani 1 1 d . . . . .
H1A H 0.438221 0.620955 0.728750 0.093 Uiso 1 1 calc R U . . .
H1B H 0.493626 0.623278 0.826723 0.093 Uiso 1 1 calc R U . . .
H1C H 0.448877 0.703938 0.781302 0.093 Uiso 1 1 calc R U . . .
C2 C 0.42679(13) 0.63539(17) 0.89571(16) 0.0652(8) Uani 1 1 d . . . . .
H2A H 0.420234 0.698391 0.889434 0.098 Uiso 1 1 calc R U . . .
H2B H 0.468786 0.623314 0.943331 0.098 Uiso 1 1 calc R U . . .
H2C H 0.402614 0.608558 0.904603 0.098 Uiso 1 1 calc R U . . .
C3 C 0.32417(10) 0.61106(14) 0.70186(13) 0.0364(5) Uani 1 1 d . . . . .
C4 C 0.30276(10) 0.64122(14) 0.62561(13) 0.0374(5) Uani 1 1 d . . . . .
H4 H 0.326334 0.654793 0.613604 0.045 Uiso 1 1 calc R U . . .
C5 C 0.23870(9) 0.64829(13) 0.56811(13) 0.0344(5) Uani 1 1 d . . . . .
C6 C 0.19301(10) 0.67549(15) 0.48367(14) 0.0434(5) Uani 1 1 d . . . . .
H6 H 0.202459 0.692054 0.452301 0.052 Uiso 1 1 calc R U . . .
C7 C 0.13424(11) 0.67722(16) 0.44821(15) 0.0502(6) Uani 1 1 d . . . . .
H7 H 0.103847 0.696420 0.392710 0.060 Uiso 1 1 calc R U . . .
C8 C 0.11922(11) 0.65068(17) 0.49396(17) 0.0540(7) Uani 1 1 d . . . . .
H8 H 0.078992 0.652786 0.468357 0.065 Uiso 1 1 calc R U . . .
C9 C 0.16249(11) 0.62158(16) 0.57580(17) 0.0504(6) Uani 1 1 d . . . . .
H9 H 0.152161 0.602764 0.605619 0.060 Uiso 1 1 calc R U . . .
C10 C 0.22225(10) 0.62114(13) 0.61266(14) 0.0364(5) Uani 1 1 d . . . . .
C11 C 0.27515(13) 0.56144(18) 0.75664(17) 0.0582(7) Uani 1 1 d . . . . .
H11A H 0.308336 0.520708 0.792263 0.087 Uiso 1 1 calc R U . . .
H11B H 0.237810 0.530905 0.729130 0.087 Uiso 1 1 calc R U . . .
H11C H 0.279880 0.608989 0.790333 0.087 Uiso 1 1 calc R U . . .
C12 C 0.41365(9) 0.46556(14) 0.81103(13) 0.0356(5) Uani 1 1 d . . . . .
C13 C 0.41809(10) 0.41460(15) 0.86789(14) 0.0404(5) Uani 1 1 d . . . . .
H13 H 0.421604 0.436176 0.911425 0.049 Uiso 1 1 calc R U . . .
C14 C 0.41642(9) 0.32354(14) 0.84917(14) 0.0380(5) Uani 1 1 d . . . . .
C15 C 0.42008(11) 0.24302(16) 0.88513(17) 0.0528(6) Uani 1 1 d . . . . .
H15 H 0.423841 0.242350 0.931600 0.063 Uiso 1 1 calc R U . . .
C16 C 0.41797(12) 0.16509(17) 0.84994(19) 0.0616(7) Uani 1 1 d . . . . .
H16 H 0.420757 0.111318 0.873552 0.074 Uiso 1 1 calc R U . . .
C17 C 0.41180(12) 0.16472(16) 0.78017(18) 0.0582(7) Uani 1 1 d . . . . .
H17 H 0.410108 0.110696 0.757798 0.070 Uiso 1 1 calc R U . . .
C18 C 0.40811(11) 0.24234(16) 0.74316(16) 0.0498(6) Uani 1 1 d . . . . .
H18 H 0.404138 0.241966 0.696516 0.060 Uiso 1 1 calc R U . . .
C19 C 0.41060(9) 0.32157(14) 0.77893(13) 0.0359(5) Uani 1 1 d . . . . .
C20 C 0.40236(11) 0.43245(17) 0.68551(14) 0.0486(6) Uani 1 1 d . . . . .
H20A H 0.441523 0.444305 0.705296 0.073 Uiso 1 1 calc R U . . .
H20B H 0.377597 0.484617 0.658825 0.073 Uiso 1 1 calc R U . . .
H20C H 0.383593 0.384584 0.645473 0.073 Uiso 1 1 calc R U . . .
Si2 Si 0.32426(3) 0.15707(4) 0.46492(4) 0.04208(17) Uani 1 1 d . . . . .
N3 N 0.37792(7) 0.33318(11) 0.51464(11) 0.0349(4) Uani 1 1 d . . . . .
N4 N 0.32498(8) 0.15183(11) 0.33013(11) 0.0410(4) Uani 1 1 d . . . . .
C21 C 0.37455(13) 0.09805(17) 0.56817(17) 0.0580(7) Uani 1 1 d . . . . .
H21A H 0.415267 0.119349 0.602258 0.087 Uiso 1 1 calc R U . . .
H21B H 0.373419 0.035472 0.558770 0.087 Uiso 1 1 calc R U . . .
H21C H 0.360931 0.108863 0.596765 0.087 Uiso 1 1 calc R U . . .
C22 C 0.24518(12) 0.12062(17) 0.40358(19) 0.0615(7) Uani 1 1 d . . . . .
H22A H 0.232508 0.139395 0.431998 0.092 Uiso 1 1 calc R U . . .
H22B H 0.242971 0.057094 0.398816 0.092 Uiso 1 1 calc R U . . .
H22C H 0.219138 0.146517 0.348170 0.092 Uiso 1 1 calc R U . . .
C23 C 0.32643(9) 0.28091(14) 0.47452(14) 0.0368(5) Uani 1 1 d . . . . .
C24 C 0.27824(10) 0.33740(15) 0.43559(15) 0.0431(5) Uani 1 1 d . . . . .
H24 H 0.238297 0.320239 0.404111 0.052 Uiso 1 1 calc R U . . .
C25 C 0.29915(10) 0.42647(14) 0.45106(13) 0.0379(5) Uani 1 1 d . . . . .
C26 C 0.27187(11) 0.51044(16) 0.42882(15) 0.0507(6) Uani 1 1 d . . . . .
H26 H 0.230416 0.515718 0.395978 0.061 Uiso 1 1 calc R U . . .
C27 C 0.30740(12) 0.58466(16) 0.45636(16) 0.0543(7) Uani 1 1 d . . . . .
H27 H 0.289707 0.640545 0.442216 0.065 Uiso 1 1 calc R U . . .
C28 C 0.36938(12) 0.57778(16) 0.50503(16) 0.0514(6) Uani 1 1 d . . . . .
H28 H 0.392157 0.629343 0.522444 0.062 Uiso 1 1 calc R U . . .
C29 C 0.39793(10) 0.49690(15) 0.52811(14) 0.0420(5) Uani 1 1 d . . . . .
H29 H 0.439379 0.492694 0.560561 0.050 Uiso 1 1 calc R U . . .
C30 C 0.36194(9) 0.42138(14) 0.50070(13) 0.0341(5) Uani 1 1 d . . . . .
C31 C 0.43994(10) 0.30228(16) 0.56962(15) 0.0465(6) Uani 1 1 d . . . . .
H31A H 0.465016 0.348668 0.576993 0.070 Uiso 1 1 calc R U . . .
H31B H 0.441857 0.251405 0.544745 0.070 Uiso 1 1 calc R U . . .
H31C H 0.454014 0.286291 0.623552 0.070 Uiso 1 1 calc R U . . .
C32 C 0.35323(10) 0.13206(14) 0.41325(13) 0.0382(5) Uani 1 1 d . . . . .
C33 C 0.40933(10) 0.09856(14) 0.45280(14) 0.0397(5) Uani 1 1 d . . . . .
H33 H 0.437828 0.079872 0.508767 0.048 Uiso 1 1 calc R U . . .
C34 C 0.41714(10) 0.09686(14) 0.39477(14) 0.0380(5) Uani 1 1 d . . . . .
C35 C 0.46408(11) 0.07183(15) 0.39957(16) 0.0460(6) Uani 1 1 d . . . . .
H35 H 0.500614 0.051246 0.450144 0.055 Uiso 1 1 calc R U . . .
C36 C 0.45544(13) 0.07810(17) 0.32846(17) 0.0558(7) Uani 1 1 d . . . . .
H36 H 0.486163 0.060517 0.330877 0.067 Uiso 1 1 calc R U . . .
C37 C 0.40170(13) 0.11019(18) 0.25340(17) 0.0600(7) Uani 1 1 d . . . . .
H37 H 0.397037 0.113476 0.206231 0.072 Uiso 1 1 calc R U . . .
C38 C 0.35510(12) 0.13729(17) 0.24654(15) 0.0541(7) Uani 1 1 d . . . . .
H38 H 0.319353 0.159568 0.195966 0.065 Uiso 1 1 calc R U . . .
C39 C 0.36323(10) 0.13024(14) 0.31829(14) 0.0399(5) Uani 1 1 d . . . . .
C40 C 0.26498(11) 0.18983(17) 0.26503(16) 0.0590(7) Uani 1 1 d . . . . .
H40A H 0.264753 0.227294 0.228852 0.089 Uiso 1 1 calc R U . . .
H40B H 0.254607 0.224291 0.291037 0.089 Uiso 1 1 calc R U . . .
H40C H 0.235963 0.142985 0.232222 0.089 Uiso 1 1 calc R U . . .


_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 1.860(3) . ?
Si1 C2 1.856(3) . ?
Si1 C3 1.867(2) . ?
Si1 C12 1.869(2) . ?
N1 C3 1.398(3) . ?
N1 C10 1.379(3) . ?
N1 C11 1.457(3) . ?
N2 C12 1.390(3) . ?
N2 C19 1.378(3) . ?
N2 C20 1.452(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.374(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.421(3) . ?
C5 C6 1.404(3) . ?
C5 C10 1.410(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.396(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.388(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.375(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.421(3) . ?
C14 C15 1.404(3) . ?
C14 C19 1.403(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
Si2 C21 1.860(3) . ?
Si2 C22 1.855(3) . ?
Si2 C23 1.873(2) . ?
Si2 C32 1.864(2) . ?
N3 C23 1.396(3) . ?
N3 C30 1.375(3) . ?
N3 C31 1.449(3) . ?
N4 C32 1.398(3) . ?
N4 C39 1.379(3) . ?
N4 C40 1.454(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.371(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.422(3) . ?
C25 C26 1.403(3) . ?
C25 C30 1.406(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.391(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.396(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.371(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.424(3) . ?
C34 C35 1.398(3) . ?
C34 C39 1.403(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.375(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.371(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.398(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
C1 Si1 C3 107.18(11) . . ?
C1 Si1 C12 113.16(11) . . ?
C2 Si1 C1 109.39(14) . . ?
C2 Si1 C3 112.68(12) . . ?
C2 Si1 C12 107.81(11) . . ?
C3 Si1 C12 106.69(9) . . ?
C3 N1 C11 126.83(19) . . ?
C10 N1 C3 109.12(17) . . ?
C10 N1 C11 124.02(19) . . ?
C12 N2 C20 126.71(18) . . ?
C19 N2 C12 109.42(17) . . ?
C19 N2 C20 123.86(18) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 Si1 126.09(16) . . ?
C4 C3 Si1 126.25(17) . . ?
C4 C3 N1 107.63(19) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 C5 108.83(19) . . ?
C5 C4 H4 125.6 . . ?
C6 C5 C4 134.9(2) . . ?
C6 C5 C10 118.7(2) . . ?
C10 C5 C4 106.37(18) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 118.9(2) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 121.1 . . ?
C8 C9 C10 117.8(2) . . ?
C10 C9 H9 121.1 . . ?
N1 C10 C5 108.02(18) . . ?
N1 C10 C9 130.0(2) . . ?
C9 C10 C5 121.9(2) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 Si1 125.06(15) . . ?
C13 C12 Si1 127.01(17) . . ?
C13 C12 N2 107.47(18) . . ?
C12 C13 H13 125.6 . . ?
C12 C13 C14 108.76(19) . . ?
C14 C13 H13 125.6 . . ?
C15 C14 C13 134.6(2) . . ?
C15 C14 C19 119.0(2) . . ?
C19 C14 C13 106.38(19) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(2) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.7(2) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 121.6 . . ?
C17 C18 C19 116.9(2) . . ?
C19 C18 H18 121.6 . . ?
N2 C19 C14 107.96(19) . . ?
N2 C19 C18 129.6(2) . . ?
C18 C19 C14 122.4(2) . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 Si2 C23 113.88(11) . . ?
C21 Si2 C32 106.80(11) . . ?
C22 Si2 C21 108.52(13) . . ?
C22 Si2 C23 107.75(11) . . ?
C22 Si2 C32 114.24(11) . . ?
C32 Si2 C23 105.80(10) . . ?
C23 N3 C31 126.64(18) . . ?
C30 N3 C23 109.45(16) . . ?
C30 N3 C31 123.66(18) . . ?
C32 N4 C40 126.5(2) . . ?
C39 N4 C32 109.40(17) . . ?
C39 N4 C40 124.1(2) . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 Si2 124.79(15) . . ?
C24 C23 Si2 127.43(17) . . ?
C24 C23 N3 107.29(18) . . ?
C23 C24 H24 125.5 . . ?
C23 C24 C25 109.05(19) . . ?
C25 C24 H24 125.5 . . ?
C26 C25 C24 135.0(2) . . ?
C26 C25 C30 118.8(2) . . ?
C30 C25 C24 106.21(18) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 C25 118.9(2) . . ?
C27 C26 H26 120.6 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(2) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.9(2) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 121.5 . . ?
C28 C29 C30 117.0(2) . . ?
C30 C29 H29 121.5 . . ?
N3 C30 C25 108.00(18) . . ?
N3 C30 C29 129.7(2) . . ?
C29 C30 C25 122.3(2) . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 Si2 126.95(16) . . ?
C33 C32 Si2 125.69(17) . . ?
C33 C32 N4 107.1(2) . . ?
C32 C33 H33 125.3 . . ?
C32 C33 C34 109.34(19) . . ?
C34 C33 H33 125.3 . . ?
C35 C34 C33 134.8(2) . . ?
C35 C34 C39 119.2(2) . . ?
C39 C34 C33 106.0(2) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(2) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.9(3) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.9(2) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 H38 121.2 . . ?
C37 C38 C39 117.6(2) . . ?
C39 C38 H38 121.2 . . ?
N4 C39 C34 108.14(19) . . ?
N4 C39 C38 130.5(2) . . ?
C38 C39 C34 121.4(2) . . ?
N4 C40 H40A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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
Si1 C3 C4 C5 179.18(15) . . . . ?
Si1 C12 C13 C14 172.76(15) . . . . ?
N1 C3 C4 C5 0.9(2) . . . . ?
N2 C12 C13 C14 0.2(2) . . . . ?
C1 Si1 C3 N1 -168.41(19) . . . . ?
C1 Si1 C3 C4 13.7(2) . . . . ?
C1 Si1 C12 N2 -50.4(2) . . . . ?
C1 Si1 C12 C13 138.3(2) . . . . ?
C2 Si1 C3 N1 -48.0(2) . . . . ?
C2 Si1 C3 C4 134.0(2) . . . . ?
C2 Si1 C12 N2 -171.53(19) . . . . ?
C2 Si1 C12 C13 17.2(2) . . . . ?
C3 Si1 C12 N2 67.2(2) . . . . ?
C3 Si1 C12 C13 -104.1(2) . . . . ?
C3 N1 C10 C5 1.5(2) . . . . ?
C3 N1 C10 C9 -177.9(2) . . . . ?
C3 C4 C5 C6 179.2(2) . . . . ?
C3 C4 C5 C10 0.0(2) . . . . ?
C4 C5 C6 C7 -177.2(2) . . . . ?
C4 C5 C10 N1 -0.9(2) . . . . ?
C4 C5 C10 C9 178.6(2) . . . . ?
C5 C6 C7 C8 -1.4(3) . . . . ?
C6 C5 C10 N1 179.73(18) . . . . ?
C6 C5 C10 C9 -0.8(3) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C8 C9 C10 N1 178.5(2) . . . . ?
C8 C9 C10 C5 -0.9(3) . . . . ?
C10 N1 C3 Si1 -179.77(15) . . . . ?
C10 N1 C3 C4 -1.5(2) . . . . ?
C10 C5 C6 C7 1.9(3) . . . . ?
C11 N1 C3 Si1 -1.6(3) . . . . ?
C11 N1 C3 C4 176.7(2) . . . . ?
C11 N1 C10 C5 -176.7(2) . . . . ?
C11 N1 C10 C9 3.8(4) . . . . ?
C12 Si1 C3 N1 70.1(2) . . . . ?
C12 Si1 C3 C4 -107.8(2) . . . . ?
C12 N2 C19 C14 0.0(2) . . . . ?
C12 N2 C19 C18 -179.1(2) . . . . ?
C12 C13 C14 C15 178.7(2) . . . . ?
C12 C13 C14 C19 -0.2(2) . . . . ?
C13 C14 C15 C16 -178.6(2) . . . . ?
C13 C14 C19 N2 0.1(2) . . . . ?
C13 C14 C19 C18 179.3(2) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C14 C19 N2 -178.99(19) . . . . ?
C15 C14 C19 C18 0.2(3) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 N2 178.8(2) . . . . ?
C17 C18 C19 C14 -0.2(3) . . . . ?
C19 N2 C12 Si1 -172.86(15) . . . . ?
C19 N2 C12 C13 -0.1(2) . . . . ?
C19 C14 C15 C16 0.2(3) . . . . ?
C20 N2 C12 Si1 6.2(3) . . . . ?
C20 N2 C12 C13 178.9(2) . . . . ?
C20 N2 C19 C14 -179.09(19) . . . . ?
C20 N2 C19 C18 1.8(3) . . . . ?
Si2 C23 C24 C25 -172.23(16) . . . . ?
Si2 C32 C33 C34 -174.16(15) . . . . ?
N3 C23 C24 C25 -0.1(3) . . . . ?
N4 C32 C33 C34 0.0(2) . . . . ?
C21 Si2 C23 N3 61.3(2) . . . . ?
C21 Si2 C23 C24 -127.8(2) . . . . ?
C21 Si2 C32 N4 170.40(19) . . . . ?
C21 Si2 C32 C33 -16.6(2) . . . . ?
C22 Si2 C23 N3 -178.25(19) . . . . ?
C22 Si2 C23 C24 -7.4(3) . . . . ?
C22 Si2 C32 N4 50.4(2) . . . . ?
C22 Si2 C32 C33 -136.6(2) . . . . ?
C23 Si2 C32 N4 -67.9(2) . . . . ?
C23 Si2 C32 C33 105.1(2) . . . . ?
C23 N3 C30 C25 0.2(2) . . . . ?
C23 N3 C30 C29 -179.9(2) . . . . ?
C23 C24 C25 C26 -179.4(3) . . . . ?
C23 C24 C25 C30 0.2(3) . . . . ?
C24 C25 C26 C27 179.5(3) . . . . ?
C24 C25 C30 N3 -0.3(2) . . . . ?
C24 C25 C30 C29 179.9(2) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C26 C25 C30 N3 179.4(2) . . . . ?
C26 C25 C30 C29 -0.4(3) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C28 C29 C30 N3 -179.3(2) . . . . ?
C28 C29 C30 C25 0.5(3) . . . . ?
C30 N3 C23 Si2 172.32(15) . . . . ?
C30 N3 C23 C24 -0.1(2) . . . . ?
C30 C25 C26 C27 -0.1(3) . . . . ?
C31 N3 C23 Si2 -13.3(3) . . . . ?
C31 N3 C23 C24 174.3(2) . . . . ?
C31 N3 C30 C25 -174.35(19) . . . . ?
C31 N3 C30 C29 5.5(3) . . . . ?
C32 Si2 C23 N3 -55.7(2) . . . . ?
C32 Si2 C23 C24 115.2(2) . . . . ?
C32 N4 C39 C34 -0.6(2) . . . . ?
C32 N4 C39 C38 179.5(2) . . . . ?
C32 C33 C34 C35 178.7(2) . . . . ?
C32 C33 C34 C39 -0.4(2) . . . . ?
C33 C34 C35 C36 179.1(2) . . . . ?
C33 C34 C39 N4 0.6(2) . . . . ?
C33 C34 C39 C38 -179.5(2) . . . . ?
C34 C35 C36 C37 1.2(4) . . . . ?
C35 C34 C39 N4 -178.64(19) . . . . ?
C35 C34 C39 C38 1.3(3) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C36 C37 C38 C39 -0.9(4) . . . . ?
C37 C38 C39 N4 -179.9(2) . . . . ?
C37 C38 C39 C34 0.2(3) . . . . ?
C39 N4 C32 Si2 174.42(15) . . . . ?
C39 N4 C32 C33 0.3(2) . . . . ?
C39 C34 C35 C36 -1.9(3) . . . . ?
C40 N4 C32 Si2 -5.2(3) . . . . ?
C40 N4 C32 C33 -179.2(2) . . . . ?
C40 N4 C39 C34 179.0(2) . . . . ?
C40 N4 C39 C38 -0.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_las181
_database_code_depnum_ccdc_archive 'CCDC 2394042'
_audit_update_record             
;
2024-10-26 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_formula_moiety         'C18 H23 F O Si'
_chemical_formula_sum            'C18 H23 F O Si'
_chemical_formula_weight         302.45

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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   6.8159(8)
_cell_length_b                   10.7178(11)
_cell_length_c                   12.2818(13)
_cell_angle_alpha                78.849(4)
_cell_angle_beta                 85.474(4)
_cell_angle_gamma                86.837(4)
_cell_volume                     876.79(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(1)
_cell_measurement_reflns_used    1620
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      23.54

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_F_000             324
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;

_diffrn_ambient_temperature      200(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            5756
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.694
_diffrn_reflns_theta_max         23.252
_diffrn_reflns_theta_full        23.252
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             2429
_reflns_number_gt                1521
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0068P)²+2.7991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2429
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.1436
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.062

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 0.4865(2) 0.78899(14) 0.21488(13) 0.0348(4) Uani 1 1 d . . . . .
F1 F 0.2422(4) 0.5780(2) 0.1767(2) 0.0370(8) Uani 1 1 d . . . . .
O1 O 0.3199(5) 0.8079(3) 0.3135(3) 0.0401(10) Uani 1 1 d . . . . .
C1 C 0.5607(7) 0.6169(5) 0.2184(4) 0.0304(13) Uani 1 1 d . . . . .
C2 C 0.4318(7) 0.5325(5) 0.1939(4) 0.0281(12) Uani 1 1 d . . . . .
C3 C 0.4747(7) 0.4062(5) 0.1864(4) 0.0285(12) Uani 1 1 d . . . . .
C4 C 0.6656(7) 0.3616(5) 0.2077(4) 0.0343(13) Uani 1 1 d . . . . .
H4 H 0.702855 0.275648 0.204431 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8023(8) 0.4395(5) 0.2336(4) 0.0357(14) Uani 1 1 d . . . . .
H5 H 0.931851 0.406835 0.248472 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7510(7) 0.5651(5) 0.2379(4) 0.0345(13) Uani 1 1 d . . . . .
H6 H 0.847498 0.617956 0.254470 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3282(7) 0.3226(4) 0.1580(4) 0.0288(13) Uani 1 1 d . . . . .
C8 C 0.2213(7) 0.3600(5) 0.0640(4) 0.0309(13) Uani 1 1 d . . . . .
H8 H 0.240695 0.441063 0.018094 0.037 Uiso 1 1 calc R U . . .
C9 C 0.0876(7) 0.2806(5) 0.0368(4) 0.0336(13) Uani 1 1 d . . . . .
H9 H 0.016329 0.307129 -0.027658 0.040 Uiso 1 1 calc R U . . .
C10 C 0.0574(8) 0.1630(5) 0.1031(5) 0.0391(14) Uani 1 1 d . . . . .
H10 H -0.034805 0.108692 0.084262 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1607(8) 0.1240(5) 0.1966(5) 0.0426(15) Uani 1 1 d . . . . .
H11 H 0.140142 0.042896 0.242296 0.051 Uiso 1 1 calc R U . . .
C12 C 0.2946(8) 0.2037(5) 0.2234(4) 0.0370(14) Uani 1 1 d . . . . .
H12 H 0.365189 0.176537 0.288113 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3719(8) 0.8529(5) 0.0831(4) 0.0427(15) Uani 1 1 d . . . . .
H13A H 0.466181 0.843971 0.020259 0.064 Uiso 1 1 calc R U . . .
H13B H 0.254501 0.805532 0.079219 0.064 Uiso 1 1 calc R U . . .
H13C H 0.334305 0.943045 0.079779 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7109(8) 0.8780(5) 0.2208(5) 0.0551(17) Uani 1 1 d . . . . .
H14A H 0.807393 0.864218 0.160357 0.083 Uiso 1 1 calc R U . . .
H14B H 0.675664 0.969019 0.212858 0.083 Uiso 1 1 calc R U . . .
H14C H 0.768017 0.847566 0.292466 0.083 Uiso 1 1 calc R U . . .
C15 C 0.3003(9) 0.7587(6) 0.4320(4) 0.0461(16) Uani 1 1 d . . . . .
C16 C 0.1799(12) 0.6390(7) 0.4468(6) 0.102(3) Uani 1 1 d . . . . .
H16A H 0.162000 0.601371 0.526094 0.154 Uiso 1 1 calc R U . . .
H16B H 0.050941 0.661922 0.416933 0.154 Uiso 1 1 calc R U . . .
H16C H 0.250006 0.577231 0.406887 0.154 Uiso 1 1 calc R U . . .
C17 C 0.1931(15) 0.8567(8) 0.4841(6) 0.140(4) Uani 1 1 d . . . . .
H17A H 0.177170 0.826534 0.564766 0.210 Uiso 1 1 calc R U . . .
H17B H 0.267395 0.934704 0.468178 0.210 Uiso 1 1 calc R U . . .
H17C H 0.063221 0.874510 0.454288 0.210 Uiso 1 1 calc R U . . .
C18 C 0.4934(10) 0.7192(8) 0.4796(5) 0.095(3) Uani 1 1 d . . . . .
H18A H 0.472263 0.686724 0.559709 0.142 Uiso 1 1 calc R U . . .
H18B H 0.557550 0.652252 0.443492 0.142 Uiso 1 1 calc R U . . .
H18C H 0.577574 0.792599 0.466973 0.142 Uiso 1 1 calc R U . . .


_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 O1 1.628(4) . ?
Si1 C13 1.847(5) . ?
Si1 C14 1.860(5) . ?
Si1 C1 1.879(5) . ?
F1 C2 1.373(5) . ?
O1 C15 1.447(6) . ?
C1 C2 1.384(7) . ?
C1 C6 1.402(7) . ?
C2 C3 1.388(6) . ?
C3 C4 1.388(7) . ?
C3 C7 1.481(7) . ?
C4 C5 1.379(7) . ?
C5 C6 1.382(7) . ?
C7 C12 1.389(6) . ?
C7 C8 1.395(7) . ?
C8 C9 1.382(7) . ?
C9 C10 1.378(7) . ?
C10 C11 1.378(7) . ?
C11 C12 1.384(7) . ?
C15 C17 1.466(8) . ?
C15 C18 1.489(8) . ?
C15 C16 1.535(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 C13 105.8(2) . . ?
O1 Si1 C14 111.9(2) . . ?
C13 Si1 C14 109.2(3) . . ?
O1 Si1 C1 112.3(2) . . ?
C13 Si1 C1 108.7(2) . . ?
C14 Si1 C1 108.7(3) . . ?
C15 O1 Si1 133.7(3) . . ?
C2 C1 C6 114.5(5) . . ?
C2 C1 Si1 121.5(4) . . ?
C6 C1 Si1 123.8(4) . . ?
F1 C2 C1 116.7(4) . . ?
F1 C2 C3 116.9(4) . . ?
C1 C2 C3 126.4(4) . . ?
C2 C3 C4 115.7(5) . . ?
C2 C3 C7 123.0(4) . . ?
C4 C3 C7 121.4(5) . . ?
C5 C4 C3 121.4(5) . . ?
C4 C5 C6 120.0(5) . . ?
C5 C6 C1 122.0(5) . . ?
C12 C7 C8 117.8(5) . . ?
C12 C7 C3 121.0(5) . . ?
C8 C7 C3 121.2(4) . . ?
C9 C8 C7 120.9(5) . . ?
C10 C9 C8 120.1(5) . . ?
C9 C10 C11 120.1(5) . . ?
C10 C11 C12 119.5(5) . . ?
C11 C12 C7 121.5(5) . . ?
O1 C15 C17 107.2(5) . . ?
O1 C15 C18 112.7(5) . . ?
C17 C15 C18 112.6(6) . . ?
O1 C15 C16 105.9(5) . . ?
C17 C15 C16 110.9(6) . . ?
C18 C15 C16 107.4(6) . . ?

