#------------------------------------------------------------------------------
#$Date: 2020-04-04 07:30:04 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/80/4038098.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_4038098
loop_
_publ_author_name
'Kim, Jae Hyun'
'Song, Yeonghun'
'Kim, Min Jung'
'Kim, Sanghee'
_publ_section_title
;
 Asymmetric Total Synthesis of Inthomycins A, B, and C.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4795
_journal_page_last               4806
_journal_paper_doi               10.1021/acs.joc.0c00017
_journal_volume                  85
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C25 H35 F3 O6 Si'
_chemical_formula_sum            'C25 H35 F3 O6 Si'
_chemical_formula_weight         516.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-31
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:19:11 for OlexSys, GUI svn.r6003)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.859(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1127(7)
_cell_length_b                   7.7038(4)
_cell_length_c                   14.0568(7)
_cell_measurement_reflns_used    4219
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      25.4390
_cell_measurement_theta_min      3.0120
_cell_volume                     1406.65(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -87.00 -62.00   1.00    6.00    --  -11.20 155.00 -79.00   25
  2  ω      7.00  32.00   1.00    6.00    --   11.83-120.00  39.00   25
  3  ω     27.00  54.00   1.00    6.00    --   11.83-155.00-117.00   27
  4  ω    -83.00  15.00   1.00    6.00    --  -11.20 -57.00 120.00   98
  5  ω      3.00  30.00   1.00    6.00    --  -11.20 -99.00 -90.00   27
  6  ω    -84.00   3.00   1.00    6.00    --  -11.20 -38.00   0.00   87
  7  ω    -33.00  -4.00   1.00    6.00    --   11.83 -38.00  60.00   29
  8  ω    -20.00  25.00   1.00    6.00    --   11.83 -99.00  30.00   45
  9  ω    -56.00  33.00   1.00    6.00    --   11.83 -38.00-120.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0369272000
_diffrn_orient_matrix_UB_12      0.0641895000
_diffrn_orient_matrix_UB_13      -0.0072827000
_diffrn_orient_matrix_UB_21      -0.0171866000
_diffrn_orient_matrix_UB_22      -0.0017023000
_diffrn_orient_matrix_UB_23      -0.0500764000
_diffrn_orient_matrix_UB_31      -0.0363808000
_diffrn_orient_matrix_UB_32      0.0659814000
_diffrn_orient_matrix_UB_33      0.0057943000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            13590
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.286
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.323
_exptl_crystal_size_min          0.193
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 1337 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.13(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4948
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0484
_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)+(0.0386P)²+0.1360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3977
_reflns_number_total             4948
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00017_si_002.cif
_cod_data_source_block           exp_1421-1
_cod_depositor_comments          'Adding full bibliography for 4038098.cif.'
_cod_database_code               4038098
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C25H35F3O6Si
_chemical_oxdiff_usercomment     JH2-IV-63
_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_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.924
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.a Ternary CH refined with riding coordinates:
 C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C21(H21), C23(H23), C22(H22)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C8(H8A,H8B,H8C), C1(H1A,H1B,H1C),
 C14(H14A,H14B,H14C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C11(H11A,H11B,
 H11C), C13(H13A,H13B,H13C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2019-12-26
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.562
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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 0.74703(9) 0.82675(17) 0.48523(8) 0.0398(3) Uani 1 1 d . . . . .
F1 F 0.97151(19) 0.0989(3) 0.12254(18) 0.0455(7) Uani 1 1 d . . . . .
F3 F 0.83658(19) -0.0111(3) 0.16857(18) 0.0459(7) Uani 1 1 d . . . . .
F2 F 0.9492(2) 0.1177(3) 0.27057(18) 0.0464(7) Uani 1 1 d . . . . .
O6 O 0.80691(18) 0.3049(4) 0.05943(16) 0.0306(6) Uani 1 1 d . . . . .
O4 O 0.70196(19) 0.4607(3) 0.19232(17) 0.0282(6) Uani 1 1 d . . . . .
O2 O 0.2904(2) 0.2992(4) 0.08322(19) 0.0387(7) Uani 1 1 d . . . . .
O5 O 0.7462(2) 0.2293(4) 0.2871(2) 0.0458(8) Uani 1 1 d . . . . .
O3 O 0.7043(2) 0.7157(4) 0.3876(2) 0.0443(8) Uani 1 1 d . . . . .
O1 O 0.3673(3) 0.0456(4) 0.1195(3) 0.0709(12) Uani 1 1 d . . . . .
C19 C 0.7598(3) 0.3210(5) 0.2214(3) 0.0282(9) Uani 1 1 d . . . . .
C17 C 0.9007(3) 0.1248(6) 0.1812(3) 0.0354(10) Uani 1 1 d . . . . .
C4 C 0.5271(3) 0.3883(6) 0.1982(3) 0.0354(11) Uani 1 1 d . . . . .
C9 C 0.6850(3) 0.7831(6) 0.2928(3) 0.0369(10) Uani 1 1 d . . . . .
H9A H 0.746236 0.765419 0.259860 0.044 Uiso 1 1 calc R U . . .
H9B H 0.671436 0.909336 0.295230 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8453(3) 0.3001(5) 0.1582(2) 0.0276(9) Uani 1 1 d . . . . .
C6 C 0.5920(3) 0.6915(5) 0.2370(3) 0.0311(10) Uani 1 1 d . . . . .
C5 C 0.6131(3) 0.4935(5) 0.2425(3) 0.0285(9) Uani 1 1 d . . . . .
H5 H 0.630672 0.458831 0.311386 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3687(3) 0.2000(6) 0.1200(3) 0.0377(11) Uani 1 1 d . . . . .
C20 C 0.9240(3) 0.4460(5) 0.1775(3) 0.0284(9) Uani 1 1 d . . . . .
C25 C 0.9825(3) 0.4939(6) 0.1063(3) 0.0326(10) Uani 1 1 d . . . . .
H25 H 0.971759 0.436992 0.045842 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5773(3) 0.7556(6) 0.1333(3) 0.0452(12) Uani 1 1 d . . . . .
H7A H 0.560149 0.879480 0.131932 0.068 Uiso 1 1 calc R U . . .
H7B H 0.521157 0.690664 0.096060 0.068 Uiso 1 1 calc R U . . .
H7C H 0.640969 0.737827 0.105407 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4552(3) 0.3046(7) 0.1621(3) 0.0387(10) Uani 1 1 d . . . . .
C24 C 1.0559(3) 0.6227(6) 0.1223(3) 0.0393(11) Uani 1 1 d . . . . .
H24 H 1.095480 0.653970 0.073191 0.047 Uiso 1 1 calc R U . . .
C16 C 0.7151(3) 0.2083(6) 0.0264(3) 0.0400(11) Uani 1 1 d . . . . .
H16A H 0.679861 0.261439 -0.032437 0.060 Uiso 1 1 calc R U . . .
H16B H 0.669297 0.209369 0.075996 0.060 Uiso 1 1 calc R U . . .
H16C H 0.733402 0.088227 0.013149 0.060 Uiso 1 1 calc R U . . .
C21 C 0.9414(3) 0.5299(5) 0.2658(3) 0.0332(10) Uani 1 1 d . . . . .
H21 H 0.902930 0.497894 0.315626 0.040 Uiso 1 1 calc R U . . .
C23 C 1.0715(3) 0.7065(6) 0.2105(3) 0.0407(11) Uani 1 1 d . . . . .
H23 H 1.121621 0.795905 0.221820 0.049 Uiso 1 1 calc R U . . .
C8 C 0.4956(3) 0.7264(7) 0.2841(3) 0.0468(12) Uani 1 1 d . . . . .
H8A H 0.505749 0.681495 0.349920 0.070 Uiso 1 1 calc R U . . .
H8B H 0.436395 0.668333 0.247255 0.070 Uiso 1 1 calc R U . . .
H8C H 0.482834 0.851648 0.285215 0.070 Uiso 1 1 calc R U . . .
C1 C 0.2001(3) 0.2081(6) 0.0383(3) 0.0445(11) Uani 1 1 d . . . . .
H1A H 0.219699 0.127462 -0.010008 0.067 Uiso 1 1 calc R U . . .
H1B H 0.149984 0.291955 0.007253 0.067 Uiso 1 1 calc R U . . .
H1C H 0.169289 0.143090 0.087090 0.067 Uiso 1 1 calc R U . . .
C22 C 1.0144(3) 0.6598(6) 0.2812(3) 0.0422(11) Uani 1 1 d . . . . .
H22 H 1.025222 0.717450 0.341473 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7471(4) 0.6620(7) 0.5835(3) 0.0521(13) Uani 1 1 d . . . . .
C14 C 0.7880(4) 0.7441(9) 0.6814(3) 0.0712(18) Uani 1 1 d . . . . .
H14A H 0.857947 0.787610 0.679927 0.107 Uiso 1 1 calc R U . . .
H14B H 0.788836 0.656392 0.732030 0.107 Uiso 1 1 calc R U . . .
H14C H 0.743050 0.840360 0.694474 0.107 Uiso 1 1 calc R U . . .
C10 C 0.8787(4) 0.9096(9) 0.4785(4) 0.085(2) Uani 1 1 d . . . . .
H10A H 0.926832 0.811878 0.480767 0.127 Uiso 1 1 calc R U . . .
H10B H 0.899645 0.987278 0.532883 0.127 Uiso 1 1 calc R U . . .
H10C H 0.879256 0.973472 0.418260 0.127 Uiso 1 1 calc R U . . .
C15 C 0.6597(5) 1.0137(8) 0.4992(4) 0.087(2) Uani 1 1 d . . . . .
H15A H 0.658438 1.091711 0.443991 0.130 Uiso 1 1 calc R U . . .
H15B H 0.684730 1.077000 0.558277 0.130 Uiso 1 1 calc R U . . .
H15C H 0.589966 0.970567 0.502710 0.130 Uiso 1 1 calc R U . . .
C11 C 0.8189(6) 0.5113(8) 0.5638(4) 0.097(2) Uani 1 1 d . . . . .
H11A H 0.795022 0.460754 0.500743 0.146 Uiso 1 1 calc R U . . .
H11B H 0.818185 0.422171 0.613497 0.146 Uiso 1 1 calc R U . . .
H11C H 0.889206 0.555213 0.564782 0.146 Uiso 1 1 calc R U . . .
C13 C 0.6385(5) 0.5980(12) 0.5861(5) 0.117(3) Uani 1 1 d . . . . .
H13A H 0.594961 0.695273 0.600600 0.176 Uiso 1 1 calc R U . . .
H13B H 0.638843 0.508901 0.635933 0.176 Uiso 1 1 calc R U . . .
H13C H 0.611323 0.548436 0.523588 0.176 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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'
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
O3 Si1 C12 103.16(19) . . ?
O3 Si1 C10 110.4(2) . . ?
O3 Si1 C15 110.1(2) . . ?
C10 Si1 C12 111.3(3) . . ?
C10 Si1 C15 109.2(3) . . ?
C15 Si1 C12 112.5(3) . . ?
C18 O6 C16 118.3(3) . . ?
C19 O4 C5 116.4(3) . . ?
C2 O2 C1 115.8(3) . . ?
C9 O3 Si1 126.0(3) . . ?
O4 C19 C18 109.6(3) . . ?
O5 C19 O4 124.6(3) . . ?
O5 C19 C18 125.8(4) . . ?
F1 C17 F3 106.1(3) . . ?
F1 C17 C18 110.3(3) . . ?
F3 C17 C18 112.7(3) . . ?
F2 C17 F1 107.1(3) . . ?
F2 C17 F3 107.7(3) . . ?
F2 C17 C18 112.6(3) . . ?
C3 C4 C5 178.6(4) . . ?
O3 C9 H9A 109.7 . . ?
O3 C9 H9B 109.7 . . ?
O3 C9 C6 109.9(3) . . ?
H9A C9 H9B 108.2 . . ?
C6 C9 H9A 109.7 . . ?
C6 C9 H9B 109.7 . . ?
O6 C18 C19 112.1(3) . . ?
O6 C18 C17 108.8(3) . . ?
O6 C18 C20 107.3(3) . . ?
C19 C18 C17 109.3(3) . . ?
C20 C18 C19 110.6(3) . . ?
C20 C18 C17 108.6(3) . . ?
C9 C6 C5 107.7(3) . . ?
C9 C6 C8 110.2(3) . . ?
C7 C6 C9 109.2(3) . . ?
C7 C6 C5 111.4(3) . . ?
C7 C6 C8 110.6(3) . . ?
C8 C6 C5 107.7(3) . . ?
O4 C5 C6 107.1(3) . . ?
O4 C5 H5 109.1 . . ?
C4 C5 O4 108.5(3) . . ?
C4 C5 C6 113.8(3) . . ?
C4 C5 H5 109.1 . . ?
C6 C5 H5 109.1 . . ?
O2 C2 C3 111.1(4) . . ?
O1 C2 O2 124.2(4) . . ?
O1 C2 C3 124.7(5) . . ?
C25 C20 C18 119.6(4) . . ?
C25 C20 C21 118.7(4) . . ?
C21 C20 C18 121.7(4) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C3 C2 178.7(5) . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.7(4) . . ?
C23 C24 H24 120.2 . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C14 C12 Si1 110.2(4) . . ?
C14 C12 C11 108.8(4) . . ?
C11 C12 Si1 108.4(4) . . ?
C13 C12 Si1 109.4(4) . . ?
C13 C12 C14 109.0(5) . . ?
C13 C12 C11 111.0(6) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 O3 1.649(3) . ?
Si1 C12 1.876(5) . ?
Si1 C10 1.856(5) . ?
Si1 C15 1.867(6) . ?
F1 C17 1.339(5) . ?
F3 C17 1.339(5) . ?
F2 C17 1.329(5) . ?
O6 C18 1.411(4) . ?
O6 C16 1.438(5) . ?
O4 C19 1.347(5) . ?
O4 C5 1.464(4) . ?
O2 C2 1.327(5) . ?
O2 C1 1.446(5) . ?
O5 C19 1.196(5) . ?
O3 C9 1.420(5) . ?
O1 C2 1.190(5) . ?
C19 C18 1.531(5) . ?
C17 C18 1.546(6) . ?
C4 C5 1.458(6) . ?
C4 C3 1.197(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C6 1.529(6) . ?
C18 C20 1.525(6) . ?
C6 C5 1.550(6) . ?
C6 C7 1.525(5) . ?
C6 C8 1.529(6) . ?
C5 H5 1.0000 . ?
C2 C3 1.449(6) . ?
C20 C25 1.390(6) . ?
C20 C21 1.391(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.379(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.387(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.381(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.372(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C22 H22 0.9500 . ?
C12 C14 1.542(7) . ?
C12 C11 1.544(8) . ?
C12 C13 1.512(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 O3 C9 C6 -145.0(3) . . . . ?
F1 C17 C18 O6 53.3(4) . . . . ?
F1 C17 C18 C19 176.1(3) . . . . ?
F1 C17 C18 C20 -63.2(4) . . . . ?
F3 C17 C18 O6 -65.1(4) . . . . ?
F3 C17 C18 C19 57.7(4) . . . . ?
F3 C17 C18 C20 178.4(3) . . . . ?
F2 C17 C18 O6 172.9(3) . . . . ?
F2 C17 C18 C19 -64.4(4) . . . . ?
F2 C17 C18 C20 56.3(4) . . . . ?
O6 C18 C20 C25 -32.0(5) . . . . ?
O6 C18 C20 C21 149.9(3) . . . . ?
O4 C19 C18 O6 -50.5(4) . . . . ?
O4 C19 C18 C17 -171.2(3) . . . . ?
O4 C19 C18 C20 69.2(4) . . . . ?
O5 C19 C18 O6 130.1(4) . . . . ?
O5 C19 C18 C17 9.4(5) . . . . ?
O5 C19 C18 C20 -110.2(4) . . . . ?
O3 Si1 C12 C14 178.7(3) . . . . ?
O3 Si1 C12 C11 59.8(4) . . . . ?
O3 Si1 C12 C13 -61.5(5) . . . . ?
O3 C9 C6 C5 -54.6(4) . . . . ?
O3 C9 C6 C7 -175.8(3) . . . . ?
O3 C9 C6 C8 62.5(4) . . . . ?
C19 O4 C5 C4 -84.3(4) . . . . ?
C19 O4 C5 C6 152.5(3) . . . . ?
C19 C18 C20 C25 -154.6(4) . . . . ?
C19 C18 C20 C21 27.3(5) . . . . ?
C17 C18 C20 C25 85.5(4) . . . . ?
C17 C18 C20 C21 -92.6(4) . . . . ?
C9 C6 C5 O4 -64.5(4) . . . . ?
C9 C6 C5 C4 175.7(3) . . . . ?
C18 C20 C25 C24 -178.6(4) . . . . ?
C18 C20 C21 C22 179.0(4) . . . . ?
C5 O4 C19 O5 -3.6(5) . . . . ?
C5 O4 C19 C18 176.9(3) . . . . ?
C20 C25 C24 C23 -0.2(6) . . . . ?
C20 C21 C22 C23 -0.8(7) . . . . ?
C25 C20 C21 C22 0.9(6) . . . . ?
C25 C24 C23 C22 0.4(7) . . . . ?
C7 C6 C5 O4 55.3(4) . . . . ?
C7 C6 C5 C4 -64.6(5) . . . . ?
C24 C23 C22 C21 0.1(7) . . . . ?
C16 O6 C18 C19 -44.2(5) . . . . ?
C16 O6 C18 C17 76.9(4) . . . . ?
C16 O6 C18 C20 -165.7(3) . . . . ?
C21 C20 C25 C24 -0.4(6) . . . . ?
C8 C6 C5 O4 176.8(3) . . . . ?
C8 C6 C5 C4 56.9(4) . . . . ?
C1 O2 C2 O1 -1.6(7) . . . . ?
C1 O2 C2 C3 179.4(4) . . . . ?
C12 Si1 O3 C9 176.8(3) . . . . ?
C10 Si1 O3 C9 -64.1(4) . . . . ?
C10 Si1 C12 C14 60.3(4) . . . . ?
C10 Si1 C12 C11 -58.6(5) . . . . ?
C10 Si1 C12 C13 -179.9(5) . . . . ?
C15 Si1 O3 C9 56.5(4) . . . . ?
C15 Si1 C12 C14 -62.6(4) . . . . ?
C15 Si1 C12 C11 178.4(4) . . . . ?
C15 Si1 C12 C13 57.2(5) . . . . ?
