#------------------------------------------------------------------------------
#$Date: 2026-06-18 23:14:10 +0100 (Thu, 18 Jun 2026) $
#$Revision: 306593 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577418.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1577418
loop_
_publ_author_name
'Liu, Lichuan'
'Chen, Xingliang'
'Guan, Guiyu'
'Su, Xinyue'
'Liu, Mengqing'
'Hu, Yuefei'
'He, Wei'
'Zhang, Linxing'
'Ma, Wenpeng'
'An, Kun'
_publ_section_title
;
 Rhodium-Catalyzed Enantioselective Intermolecular C--H Silylation of
 Simple Arenes: Synergistic Substituent Effects Overcome Silane
 Redistribution to Enable Synthesis of Si-Stereogenic Arylsilanes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D6SC01404F
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_sum            'C16 H18 F2 O Si'
_chemical_formula_weight         292.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-06 deposited with the CCDC.	2026-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.21200(10)
_cell_length_b                   9.48880(10)
_cell_length_c                   22.3464(2)
_cell_measurement_reflns_used    17509
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      73.1270
_cell_measurement_theta_min      3.9520
_cell_volume                     1529.24(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31476
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.224
_diffrn_reflns_theta_min         3.956
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Flack x determined using 1136 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0225
_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/[\s^2^(Fo^2^)+(0.0420P)^2^+0.0725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                2815
_reflns_number_total             2984
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01404f2.cif
_cod_data_source_block           3_CCDC1
_cod_database_code               1577418
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_res_file
;

    3.res created by SHELXL-2014/7


TITL 3_a.res in P2(1)2(1)2(1)
REM Old TITL 3 in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1)
REM R1 0.092, Rweak 0.025, Alpha 0.000, Orientation as input
REM Flack x = 0.039 ( 0.009 ) from Parsons' quotients
REM Formula found by SHELXT: C16 O F2 Si
CELL 1.54178 7.212 9.4888 22.3464 90 90 90
ZERR 4 0.0001 0.0001 0.0002 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H O F Si
UNIT 64 72 4 8 4

L.S. 10
PLAN  20
BOND $H
LIST 6
CONF
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\3.hkl">
REM </olex2.extras>

WGHT    0.042000    0.072500
FVAR       0.41487
SI1   5    0.372780    0.405015    0.684127    11.00000    0.03640    0.03734 =
         0.02536   -0.00326    0.00140   -0.00622
H1    2    0.275069    0.412729    0.737514    11.00000   -1.20000
F1    4    0.043974    0.212755    0.662419    11.00000    0.03312    0.04721 =
         0.05555    0.00478   -0.00113   -0.00009
F2    4    0.681231   -0.079233    0.630234    11.00000    0.05648    0.05493 =
         0.05492    0.00076    0.00818    0.01938
O1    3    0.484328    0.423791    0.562191    11.00000    0.03841    0.03727 =
         0.02865    0.00269    0.00733    0.00694
C1    1    0.256195    0.514176    0.625105    11.00000    0.03122    0.02586 =
         0.03396   -0.00427    0.00274   -0.00447
C2    1    0.100658    0.600906    0.634497    11.00000    0.03320    0.02975 =
         0.05017   -0.01112    0.00760   -0.00627
C3    1    0.015347    0.665197    0.585638    11.00000    0.03443    0.02942 =
         0.06603   -0.00692   -0.00147    0.00249
AFIX  43
H3    2   -0.090335    0.719522    0.591685    11.00000   -1.20000
AFIX   0
C4    1    0.084751    0.649759    0.528452    11.00000    0.04504    0.03038 =
         0.05378    0.00201   -0.01044    0.00167
AFIX  43
H4    2    0.024238    0.692219    0.496428    11.00000   -1.20000
AFIX   0
C5    1    0.244100    0.571377    0.518389    11.00000    0.04420    0.03073 =
         0.03656    0.00251   -0.00084   -0.00004
AFIX  43
H5    2    0.294058    0.563687    0.480161    11.00000   -1.20000
AFIX   0
C6    1    0.327439    0.504510    0.566874    11.00000    0.03423    0.02305 =
         0.03358   -0.00178    0.00207   -0.00222
C7    1    0.030241    0.631725    0.696908    11.00000    0.04078    0.05144 =
         0.06161   -0.02026    0.01554   -0.00332
AFIX 137
H7A   2   -0.000725    0.544863    0.716536    11.00000   -1.50000
H7B   2   -0.078046    0.690288    0.694501    11.00000   -1.50000
H7C   2    0.124809    0.679583    0.719293    11.00000   -1.50000
AFIX   0
C8    1    0.590708    0.430534    0.508079    11.00000    0.04120    0.03512 =
         0.03346   -0.00004    0.01057   -0.00129
AFIX  23
H8A   2    0.627838    0.526920    0.499985    11.00000   -1.20000
H8B   2    0.517895    0.396615    0.474545    11.00000   -1.20000
AFIX   0
C9    1    0.758335    0.339155    0.517015    11.00000    0.04496    0.04514 =
         0.04777   -0.00187    0.01530    0.00455
AFIX 137
H9A   2    0.833323    0.340992    0.481529    11.00000   -1.50000
H9B   2    0.719717    0.244161    0.524964    11.00000   -1.50000
H9C   2    0.829168    0.373870    0.550267    11.00000   -1.50000
AFIX   0
C10   1    0.614479    0.461658    0.698950    11.00000    0.04658    0.06111 =
         0.04230   -0.00939   -0.00681   -0.01359
AFIX 137
H10A  2    0.686216    0.453427    0.662931    11.00000   -1.50000
H10B  2    0.667533    0.402933    0.729455    11.00000   -1.50000
H10C  2    0.614845    0.557944    0.712138    11.00000   -1.50000
AFIX   0
C11   1    0.370174    0.213624    0.661738    11.00000    0.03526    0.03594 =
         0.02377    0.00512   -0.00019   -0.00285
C12   1    0.205605    0.140375    0.654874    11.00000    0.03524    0.03794 =
         0.02853    0.00615   -0.00172   -0.00101
C13   1    0.192509   -0.000653    0.640570    11.00000    0.04626    0.03843 =
         0.03707    0.00475   -0.00402   -0.01015
AFIX  43
H13   2    0.077596   -0.044272    0.636891    11.00000   -1.20000
AFIX   0
C14   1    0.355126   -0.075616    0.631829    11.00000    0.05970    0.03461 =
         0.03405    0.00227   -0.00142   -0.00290
AFIX  43
H14   2    0.352574   -0.170751    0.621856    11.00000   -1.20000
AFIX   0
C15   1    0.519591   -0.005378    0.638321    11.00000    0.04494    0.04267 =
         0.03024    0.00471    0.00354    0.00927
C16   1    0.532025    0.134980    0.652846    11.00000    0.03592    0.04218 =
         0.02874    0.00514   -0.00082   -0.00244
AFIX  43
H16   2    0.647530    0.177574    0.656754    11.00000   -1.20000
AFIX   0
HKLF 4

REM  3_a.res in P2(1)2(1)2(1)
REM R1 =  0.0225 for    2815 Fo > 4sig(Fo)  and  0.0246 for all    2984 data
REM    187 parameters refined using      0 restraints

END

WGHT      0.0392      0.0955

REM Highest difference peak  0.170,  deepest hole -0.160,  1-sigma level  0.031
Q1    1   0.3723  0.2880  0.6650  11.00000  0.05    0.17
Q2    1   0.2630  0.4869  0.5936  11.00000  0.05    0.12
Q3    1   0.2726  0.4490  0.6443  11.00000  0.05    0.12
Q4    1   0.4366  0.1771  0.6605  11.00000  0.05    0.10
Q5    1   0.3024  0.1791  0.6606  11.00000  0.05    0.10
Q6    1   0.6257  0.5186  0.7438  11.00000  0.05    0.10
Q7    1   0.3662  0.3911  0.7390  11.00000  0.05    0.10
Q8    1   0.2971  0.5190  0.7699  11.00000  0.05    0.09
Q9    1   0.1979  0.5553  0.6302  11.00000  0.05    0.09
Q10   1   0.3344  0.5541  0.7606  11.00000  0.05    0.09
Q11   1   0.3376  0.4822  0.7314  11.00000  0.05    0.09
Q12   1   0.2687  0.5166  0.5391  11.00000  0.05    0.08
Q13   1   0.0323  0.5613  0.7242  11.00000  0.05    0.08
Q14   1   0.3107  0.5474  0.5439  11.00000  0.05    0.08
Q15   1   0.5305  0.0559  0.6593  11.00000  0.05    0.08
Q16   1   0.0238 -0.0417  0.6533  11.00000  0.05    0.08
Q17   1   0.5462  0.6541  0.5396  11.00000  0.05    0.08
Q18   1   0.2417  0.5252  0.4689  11.00000  0.05    0.08
Q19   1   0.7993  0.3002  0.5554  11.00000  0.05    0.08
Q20   1   0.6073  0.4275  0.7585  11.00000  0.05    0.08
;
_shelx_res_checksum              18963
loop_
_space_group_symop_operation_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'
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 0.37278(6) 0.40502(5) 0.68413(2) 0.03303(12) Uani 1 1 d . . . . .
H1 H 0.275(3) 0.413(2) 0.7375(9) 0.040 Uiso 1 1 d . U . . .
F1 F 0.04397(14) 0.21276(12) 0.66242(5) 0.0453(3) Uani 1 1 d . . . . .
F2 F 0.68123(17) -0.07923(15) 0.63023(6) 0.0554(3) Uani 1 1 d . . . . .
O1 O 0.48433(16) 0.42379(13) 0.56219(5) 0.0348(3) Uani 1 1 d . . . . .
C1 C 0.2562(2) 0.51418(17) 0.62511(7) 0.0303(3) Uani 1 1 d . . . . .
C2 C 0.1007(2) 0.60091(19) 0.63450(8) 0.0377(4) Uani 1 1 d . . . . .
C3 C 0.0153(3) 0.6652(2) 0.58564(10) 0.0433(4) Uani 1 1 d . . . . .
H3 H -0.0903 0.7195 0.5917 0.052 Uiso 1 1 calc R U . . .
C4 C 0.0848(3) 0.6498(2) 0.52845(9) 0.0431(4) Uani 1 1 d . . . . .
H4 H 0.0242 0.6922 0.4964 0.052 Uiso 1 1 calc R U . . .
C5 C 0.2441(3) 0.57138(19) 0.51839(8) 0.0372(4) Uani 1 1 d . . . . .
H5 H 0.2941 0.5637 0.4802 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3274(2) 0.50451(17) 0.56687(7) 0.0303(3) Uani 1 1 d . . . . .
C7 C 0.0302(3) 0.6317(2) 0.69691(10) 0.0513(5) Uani 1 1 d . . . . .
H7A H -0.0007 0.5449 0.7165 0.077 Uiso 1 1 calc R U . . .
H7B H -0.0780 0.6903 0.6945 0.077 Uiso 1 1 calc R U . . .
H7C H 0.1248 0.6796 0.7193 0.077 Uiso 1 1 calc R U . . .
C8 C 0.5907(2) 0.4305(2) 0.50808(8) 0.0366(4) Uani 1 1 d . . . . .
H8A H 0.6278 0.5269 0.5000 0.044 Uiso 1 1 calc R U . . .
H8B H 0.5179 0.3966 0.4745 0.044 Uiso 1 1 calc R U . . .
C9 C 0.7583(3) 0.3392(2) 0.51702(9) 0.0460(5) Uani 1 1 d . . . . .
H9A H 0.8333 0.3410 0.4815 0.069 Uiso 1 1 calc R U . . .
H9B H 0.7197 0.2442 0.5250 0.069 Uiso 1 1 calc R U . . .
H9C H 0.8292 0.3739 0.5503 0.069 Uiso 1 1 calc R U . . .
C10 C 0.6145(3) 0.4617(2) 0.69895(9) 0.0500(5) Uani 1 1 d . . . . .
H10A H 0.6862 0.4534 0.6629 0.075 Uiso 1 1 calc R U . . .
H10B H 0.6675 0.4029 0.7295 0.075 Uiso 1 1 calc R U . . .
H10C H 0.6148 0.5579 0.7121 0.075 Uiso 1 1 calc R U . . .
C11 C 0.3702(2) 0.21362(18) 0.66174(7) 0.0317(3) Uani 1 1 d . . . . .
C12 C 0.2056(3) 0.1404(2) 0.65487(7) 0.0339(4) Uani 1 1 d . . . . .
C13 C 0.1925(3) -0.0007(2) 0.64057(8) 0.0406(4) Uani 1 1 d . . . . .
H13 H 0.0776 -0.0443 0.6369 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3551(3) -0.0756(2) 0.63183(8) 0.0428(4) Uani 1 1 d . . . . .
H14 H 0.3526 -0.1708 0.6219 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5196(3) -0.0054(2) 0.63832(8) 0.0393(4) Uani 1 1 d . . . . .
C16 C 0.5320(3) 0.1350(2) 0.65285(7) 0.0356(4) Uani 1 1 d . . . . .
H16 H 0.6475 0.1776 0.6568 0.043 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si1 0.0364(2) 0.0373(2) 0.02536(19) -0.00326(18) 0.00140(17) -0.0062(2)
F1 0.0331(5) 0.0472(6) 0.0556(7) 0.0048(5) -0.0011(5) -0.0001(5)
F2 0.0565(7) 0.0549(7) 0.0549(7) 0.0008(6) 0.0082(5) 0.0194(6)
O1 0.0384(6) 0.0373(7) 0.0287(5) 0.0027(5) 0.0073(4) 0.0069(5)
C1 0.0312(8) 0.0259(8) 0.0340(8) -0.0043(6) 0.0027(6) -0.0045(6)
C2 0.0332(8) 0.0298(8) 0.0502(9) -0.0111(8) 0.0076(7) -0.0063(7)
C3 0.0344(9) 0.0294(9) 0.0660(12) -0.0069(8) -0.0015(9) 0.0025(7)
C4 0.0450(11) 0.0304(9) 0.0538(11) 0.0020(8) -0.0104(8) 0.0017(7)
C5 0.0442(9) 0.0307(9) 0.0366(8) 0.0025(7) -0.0008(7) 0.0000(7)
C6 0.0342(8) 0.0230(8) 0.0336(8) -0.0018(6) 0.0021(6) -0.0022(6)
C7 0.0408(10) 0.0514(12) 0.0616(13) -0.0203(9) 0.0155(9) -0.0033(9)
C8 0.0412(9) 0.0351(9) 0.0335(8) 0.0000(7) 0.0106(7) -0.0013(7)
C9 0.0450(11) 0.0451(11) 0.0478(10) -0.0019(9) 0.0153(8) 0.0045(9)
C10 0.0466(10) 0.0611(13) 0.0423(10) -0.0094(9) -0.0068(8) -0.0136(10)
C11 0.0353(8) 0.0359(8) 0.0238(6) 0.0051(6) -0.0002(7) -0.0028(8)
C12 0.0352(8) 0.0379(9) 0.0285(8) 0.0061(7) -0.0017(6) -0.0010(7)
C13 0.0463(10) 0.0384(10) 0.0371(9) 0.0047(8) -0.0040(7) -0.0102(8)
C14 0.0597(11) 0.0346(9) 0.0341(8) 0.0023(7) -0.0014(8) -0.0029(9)
C15 0.0449(10) 0.0427(10) 0.0302(8) 0.0047(7) 0.0035(7) 0.0093(8)
C16 0.0359(8) 0.0422(10) 0.0287(8) 0.0051(7) -0.0008(6) -0.0024(8)
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'
F F 0.0727 0.0534 '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'
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
C10 Si1 C1 112.76(9) . . ?
C10 Si1 C11 109.65(9) . . ?
C1 Si1 C11 109.94(7) . . ?
C10 Si1 H1 108.0(9) . . ?
C1 Si1 H1 110.3(9) . . ?
C11 Si1 H1 105.9(10) . . ?
C6 O1 C8 118.78(13) . . ?
C6 C1 C2 117.96(16) . . ?
C6 C1 Si1 116.88(13) . . ?
C2 C1 Si1 125.13(13) . . ?
C3 C2 C1 119.41(16) . . ?
C3 C2 C7 119.30(18) . . ?
C1 C2 C7 121.21(17) . . ?
C4 C3 C2 121.25(17) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.49(18) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 118.42(17) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
O1 C6 C5 123.49(15) . . ?
O1 C6 C1 114.21(15) . . ?
C5 C6 C1 122.30(16) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 C9 107.04(14) . . ?
O1 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
O1 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 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 . . ?
C12 C11 C16 115.58(15) . . ?
C12 C11 Si1 121.48(14) . . ?
C16 C11 Si1 122.91(13) . . ?
F1 C12 C13 117.32(17) . . ?
F1 C12 C11 117.81(16) . . ?
C13 C12 C11 124.87(18) . . ?
C12 C13 C14 118.22(18) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C15 C14 C13 117.96(17) . . ?
C15 C14 H14 121.0 . . ?
C13 C14 H14 121.0 . . ?
C14 C15 F2 118.28(17) . . ?
C14 C15 C16 123.63(18) . . ?
F2 C15 C16 118.09(18) . . ?
C15 C16 C11 119.74(17) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
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 C10 1.854(2) . ?
Si1 C1 1.8760(18) . ?
Si1 C11 1.8838(18) . ?
Si1 H1 1.39(2) . ?
F1 C12 1.363(2) . ?
F2 C15 1.372(2) . ?
O1 C6 1.370(2) . ?
O1 C8 1.4335(19) . ?
C1 C6 1.402(2) . ?
C1 C2 1.407(2) . ?
C2 C3 1.394(3) . ?
C2 C7 1.513(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(2) . ?
C5 H5 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.501(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
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 C12 1.384(3) . ?
C11 C16 1.400(3) . ?
C12 C13 1.379(3) . ?
C13 C14 1.385(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(3) . ?
C16 H16 0.9300 . ?
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
C10 Si1 C1 C6 65.98(15) . . . . ?
C11 Si1 C1 C6 -56.72(14) . . . . ?
C10 Si1 C1 C2 -116.01(15) . . . . ?
C11 Si1 C1 C2 121.29(15) . . . . ?
C6 C1 C2 C3 4.7(2) . . . . ?
Si1 C1 C2 C3 -173.33(13) . . . . ?
C6 C1 C2 C7 -172.16(16) . . . . ?
Si1 C1 C2 C7 9.9(2) . . . . ?
C1 C2 C3 C4 -2.5(3) . . . . ?
C7 C2 C3 C4 174.37(18) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C4 C5 C6 2.5(3) . . . . ?
C8 O1 C6 C5 13.3(2) . . . . ?
C8 O1 C6 C1 -166.94(15) . . . . ?
C4 C5 C6 O1 179.60(15) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C2 C1 C6 O1 176.81(14) . . . . ?
Si1 C1 C6 O1 -5.03(19) . . . . ?
C2 C1 C6 C5 -3.4(2) . . . . ?
Si1 C1 C6 C5 174.77(13) . . . . ?
C6 O1 C8 C9 176.69(15) . . . . ?
C10 Si1 C11 C12 172.41(14) . . . . ?
C1 Si1 C11 C12 -63.07(15) . . . . ?
C10 Si1 C11 C16 -5.48(16) . . . . ?
C1 Si1 C11 C16 119.04(14) . . . . ?
C16 C11 C12 F1 -179.28(15) . . . . ?
Si1 C11 C12 F1 2.7(2) . . . . ?
C16 C11 C12 C13 0.3(2) . . . . ?
Si1 C11 C12 C13 -177.73(14) . . . . ?
F1 C12 C13 C14 179.05(15) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 F2 179.45(16) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C14 C15 C16 C11 -0.1(3) . . . . ?
F2 C15 C16 C11 -179.68(15) . . . . ?
C12 C11 C16 C15 0.0(2) . . . . ?
Si1 C11 C16 C15 178.02(12) . . . . ?