#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/92/2209281.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2209281
loop_
_publ_author_name
'Agnew, Caroline'
'Dillon, Keith B.'
'Goeta, Andrés E.'
'Thompson, Amber L.'
_publ_section_title
;
 Tetrakis[3,5-bis(trifluoromethyl)phenyl]silane
;
_journal_coeditor_code           RN2003
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2344
_journal_page_last               o2346
_journal_paper_doi               10.1107/S1600536806017417
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C32 H12 F24 Si'
_chemical_formula_moiety         'C32 H12 F24 Si'
_chemical_formula_sum            'C32 H12 F24 Si'
_chemical_formula_weight         880.51
_chemical_name_common
;
Si(Ar''')4
;
_chemical_name_systematic
;
Tetrakis[3,5-bis(trifluoromethyl)phenyl]silane
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.3880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3760(4)
_cell_length_b                   9.5325(2)
_cell_length_c                   18.7776(4)
_cell_measurement_reflns_used    5856
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.804
_cell_measurement_theta_min      2.405
_cell_volume                     3235.34(12)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 2000)'
_computing_data_reduction        'SAINT-NT  (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART-6000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28959
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_T_max  0.97727
_exptl_absorpt_correction_T_min  0.95662
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 1997b)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0779P)²+2.8011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                5078
_reflns_number_total             7404
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rn2003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2209281
_cod_database_fobs_code          2209281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Si Si1 0.5000 0.51518(10) 0.2500 0.0226(2) Uani d S 1
C C11 0.50382(15) 0.3973(3) 0.33037(14) 0.0265(5) Uani d . 1
C C12 0.55556(16) 0.2873(3) 0.33934(15) 0.0306(6) Uani d . 1
H H12 0.5873 0.2748 0.3051 0.037 Uiso calc R 1
C C13 0.56073(16) 0.1963(3) 0.39802(15) 0.0324(6) Uani d . 1
C C14 0.51587(17) 0.2136(3) 0.44805(15) 0.0328(6) Uani d . 1
H H14 0.5202 0.1519 0.4883 0.039 Uiso calc R 1
C C15 0.46426(17) 0.3205(3) 0.44026(15) 0.0332(6) Uani d . 1
C C16 0.45809(16) 0.4127(3) 0.38142(15) 0.0307(6) Uani d . 1
H H16 0.4225 0.4860 0.3763 0.037 Uiso calc R 1
C C17 0.61350(19) 0.0747(3) 0.40342(16) 0.0399(7) Uani d . 1
F F11 0.67404(11) 0.1038(2) 0.37646(12) 0.0562(5) Uani d . 1
F F12 0.58198(12) -0.03549(18) 0.36466(11) 0.0524(5) Uani d . 1
F F13 0.63480(14) 0.0299(2) 0.47074(11) 0.0641(6) Uani d . 1
C C18 0.4136(2) 0.3379(3) 0.49352(18) 0.0446(7) Uani d . 1
F F14 0.44268(14) 0.2839(2) 0.55899(11) 0.0691(7) Uani d . 1
F F15 0.34864(13) 0.2778(3) 0.47187(14) 0.0729(7) Uani d . 1
F F16 0.40028(11) 0.4729(2) 0.50652(10) 0.0485(5) Uani d . 1
C C31 0.41640(14) 0.6318(3) 0.23931(13) 0.0242(5) Uani d . 1
C C32 0.41887(14) 0.7540(3) 0.28073(14) 0.0269(5) Uani d . 1
H H32 0.4625 0.7763 0.3143 0.032 Uiso calc R 1
C C33 0.35807(15) 0.8435(3) 0.27335(14) 0.0281(5) Uani d . 1
C C34 0.29410(15) 0.8129(3) 0.22503(15) 0.0295(6) Uani d . 1
H H34 0.2528 0.8743 0.2200 0.035 Uiso calc R 1
C C35 0.29090(14) 0.6912(3) 0.18393(14) 0.0289(6) Uani d . 1
C C36 0.35160(14) 0.6021(3) 0.19073(14) 0.0267(5) Uani d . 1
H H36 0.3488 0.5198 0.1618 0.032 Uiso calc R 1
C C37 0.36451(17) 0.9769(3) 0.31688(16) 0.0369(6) Uani d . 1
F F31 0.40129(10) 0.95860(18) 0.38421(9) 0.0418(4) Uani d . 1
F F32 0.40239(13) 1.07538(18) 0.28782(11) 0.0561(6) Uani d . 1
F F33 0.29914(11) 1.0315(2) 0.32191(12) 0.0571(5) Uani d . 1
C C38 0.22219(17) 0.6590(3) 0.13071(18) 0.0421(7) Uani d . 1
F F34 0.21457(13) 0.7411(3) 0.07311(13) 0.0871(9) Uani d . 1
F F35 0.16130(10) 0.6791(2) 0.15935(13) 0.0622(6) Uani d . 1
F F36 0.21858(11) 0.5268(2) 0.10818(13) 0.0665(7) Uani d . 1
Si Si2 0.0000 0.85198(10) 0.2500 0.0226(2) Uani d S 1
C C21 0.06268(14) 0.9701(3) 0.20832(14) 0.0263(5) Uani d . 1
C C22 0.06995(15) 0.9610(3) 0.13596(14) 0.0274(5) Uani d . 1
H H22 0.0441 0.8899 0.1062 0.033 Uiso calc R 1
C C23 0.11462(15) 1.0547(3) 0.10653(14) 0.0292(6) Uani d . 1
C C24 0.15327(15) 1.1580(3) 0.14924(15) 0.0314(6) Uani d . 1
H H24 0.1842 1.2209 0.1291 0.038 Uiso calc R 1
C C25 0.14687(15) 1.1696(3) 0.22082(15) 0.0306(6) Uani d . 1
C C26 0.10142(15) 1.0782(3) 0.25045(15) 0.0294(6) Uani d . 1
H H26 0.0964 1.0887 0.2996 0.035 Uiso calc R 1
C C27 0.11787(18) 1.0511(3) 0.02752(16) 0.0382(7) Uani d . 1
F F21 0.08780(13) 0.9363(2) -0.00568(10) 0.0557(5) Uani d . 1
F F22 0.07939(13) 1.1592(2) -0.00753(10) 0.0579(5) Uani d . 1
F F23 0.18555(11) 1.0634(3) 0.01409(11) 0.0633(6) Uani d . 1
C C28 0.18495(18) 1.2886(3) 0.26534(17) 0.0392(7) Uani d . 1
F F24 0.14555(13) 1.40746(18) 0.25369(11) 0.0576(6) Uani d . 1
F F25 0.25153(11) 1.3164(2) 0.24927(12) 0.0593(6) Uani d . 1
F F26 0.19520(11) 1.26399(19) 0.33628(9) 0.0465(4) Uani d . 1
C C41 0.05500(15) 0.7325(3) 0.31883(13) 0.0257(5) Uani d . 1
C C42 0.13058(14) 0.7488(3) 0.34453(13) 0.0281(5) Uani d . 1
H H42 0.1561 0.8258 0.3284 0.034 Uiso calc R 1
C C43 0.16907(15) 0.6534(3) 0.39354(14) 0.0305(6) Uani d . 1
C C44 0.13299(16) 0.5395(3) 0.41750(14) 0.0312(6) Uani d . 1
H H44 0.1594 0.4748 0.4511 0.037 Uiso calc R 1
C C45 0.05818(15) 0.5215(3) 0.39184(14) 0.0284(5) Uani d . 1
C C46 0.01943(15) 0.6164(3) 0.34351(14) 0.0273(5) Uani d . 1
H H46 -0.0320 0.6029 0.3268 0.033 Uiso calc R 1
C C47 0.25038(17) 0.6700(4) 0.41920(16) 0.0394(7) Uani d . 1
F F41 0.27414(10) 0.7993(2) 0.41015(11) 0.0542(5) Uani d . 1
F F42 0.28932(11) 0.5855(2) 0.38304(12) 0.0609(6) Uani d . 1
F F43 0.27010(10) 0.6407(2) 0.49010(10) 0.0556(5) Uani d . 1
C C48 0.01947(17) 0.3948(3) 0.41478(16) 0.0373(7) Uani d . 1
F F44 0.04750(12) 0.3538(2) 0.48211(11) 0.0567(6) Uani d . 1
F F45 -0.05241(11) 0.41571(19) 0.41221(11) 0.0502(5) Uani d . 1
F F46 0.02479(12) 0.28522(19) 0.37153(12) 0.0571(5) Uani d . 1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 Si1 C11 2_655 . 106.27(16) y
C11 Si1 C31 2_655 2_655 110.63(11) y
C11 Si1 C31 . 2_655 110.97(11) y
C11 Si1 C31 2_655 . 110.97(11) y
C11 Si1 C31 . . 110.63(11) y
C31 Si1 C31 2_655 . 107.40(16) y
C16 C11 C12 . . 118.4(2) ?
C16 C11 Si1 . . 123.5(2) ?
C12 C11 Si1 . . 118.1(2) ?
C13 C12 C11 . . 120.5(3) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C14 C13 C12 . . 120.4(3) ?
C14 C13 C17 . . 120.6(3) ?
C12 C13 C17 . . 119.0(3) ?
C13 C14 C15 . . 120.2(3) ?
C13 C14 H14 . . 119.9 ?
C15 C14 H14 . . 119.9 ?
C14 C15 C16 . . 120.2(3) ?
C14 C15 C18 . . 120.6(3) ?
C16 C15 C18 . . 119.2(3) ?
C11 C16 C15 . . 120.3(3) ?
C11 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
F13 C17 F11 . . 107.8(3) ?
F13 C17 F12 . . 106.7(3) ?
F11 C17 F12 . . 105.3(3) ?
F13 C17 C13 . . 112.9(3) ?
F11 C17 C13 . . 112.8(2) ?
F12 C17 C13 . . 110.8(3) ?
F15 C18 F16 . . 106.7(3) ?
F15 C18 F14 . . 107.6(3) ?
F16 C18 F14 . . 104.8(3) ?
F15 C18 C15 . . 112.6(3) ?
F16 C18 C15 . . 112.7(3) ?
F14 C18 C15 . . 112.1(3) ?
C36 C31 C32 . . 118.2(2) ?
C36 C31 Si1 . . 122.45(19) ?
C32 C31 Si1 . . 119.36(19) ?
C33 C32 C31 . . 120.7(2) ?
C33 C32 H32 . . 119.6 ?
C31 C32 H32 . . 119.6 ?
C34 C33 C32 . . 120.6(2) ?
C34 C33 C37 . . 120.7(2) ?
C32 C33 C37 . . 118.7(2) ?
C33 C34 C35 . . 119.2(2) ?
C33 C34 H34 . . 120.4 ?
C35 C34 H34 . . 120.4 ?
C34 C35 C36 . . 120.5(2) ?
C34 C35 C38 . . 119.3(2) ?
C36 C35 C38 . . 120.2(2) ?
C35 C36 C31 . . 120.9(2) ?
C35 C36 H36 . . 119.6 ?
C31 C36 H36 . . 119.6 ?
F33 C37 F31 . . 107.1(2) ?
F33 C37 F32 . . 107.3(2) ?
F31 C37 F32 . . 105.4(2) ?
F33 C37 C33 . . 112.7(3) ?
F31 C37 C33 . . 112.4(2) ?
F32 C37 C33 . . 111.5(2) ?
F34 C38 F36 . . 108.0(3) ?
F34 C38 F35 . . 105.7(3) ?
F36 C38 F35 . . 105.4(3) ?
F34 C38 C35 . . 112.2(3) ?
F36 C38 C35 . . 113.3(2) ?
F35 C38 C35 . . 111.6(3) ?
C41 Si2 C41 2 . 105.22(16) y
C41 Si2 C21 2 . 111.80(11) y
C41 Si2 C21 . . 110.87(11) y
C41 Si2 C21 2 2 110.87(11) y
C41 Si2 C21 . 2 111.80(11) y
C21 Si2 C21 . 2 106.39(16) y
C22 C21 C26 . . 117.7(2) ?
C22 C21 Si2 . . 122.9(2) ?
C26 C21 Si2 . . 119.28(19) ?
C21 C22 C23 . . 121.0(2) ?
C21 C22 H22 . . 119.5 ?
C23 C22 H22 . . 119.5 ?
C24 C23 C22 . . 120.3(2) ?
C24 C23 C27 . . 118.9(2) ?
C22 C23 C27 . . 120.7(2) ?
C25 C24 C23 . . 119.9(3) ?
C25 C24 H24 . . 120.0 ?
C23 C24 H24 . . 120.0 ?
C24 C25 C26 . . 120.3(3) ?
C24 C25 C28 . . 119.4(3) ?
C26 C25 C28 . . 120.2(3) ?
C25 C26 C21 . . 120.8(2) ?
C25 C26 H26 . . 119.6 ?
C21 C26 H26 . . 119.6 ?
F23 C27 F21 . . 108.1(3) ?
F23 C27 F22 . . 105.5(2) ?
F21 C27 F22 . . 105.2(3) ?
F23 C27 C23 . . 113.3(3) ?
F21 C27 C23 . . 113.3(2) ?
F22 C27 C23 . . 110.8(2) ?
F26 C28 F25 . . 106.9(3) ?
F26 C28 F24 . . 106.7(2) ?
F25 C28 F24 . . 106.5(3) ?
F26 C28 C25 . . 113.0(2) ?
F25 C28 C25 . . 112.1(2) ?
F24 C28 C25 . . 111.3(3) ?
C42 C41 C46 . . 117.8(2) ?
C42 C41 Si2 . . 123.4(2) ?
C46 C41 Si2 . . 118.7(2) ?
C43 C42 C41 . . 120.8(2) ?
C43 C42 H42 . . 119.6 ?
C41 C42 H42 . . 119.6 ?
C44 C43 C42 . . 120.6(3) ?
C44 C43 C47 . . 119.1(3) ?
C42 C43 C47 . . 120.2(3) ?
C45 C44 C43 . . 119.2(2) ?
C45 C44 H44 . . 120.4 ?
C43 C44 H44 . . 120.4 ?
C44 C45 C46 . . 120.6(2) ?
C44 C45 C48 . . 119.5(2) ?
C46 C45 C48 . . 119.9(2) ?
C45 C46 C41 . . 121.1(2) ?
C45 C46 H46 . . 119.5 ?
C41 C46 H46 . . 119.5 ?
F41 C47 F42 . . 106.0(3) ?
F41 C47 F43 . . 106.4(3) ?
F42 C47 F43 . . 107.7(2) ?
F41 C47 C43 . . 112.9(3) ?
F42 C47 C43 . . 111.6(3) ?
F43 C47 C43 . . 111.9(2) ?
F45 C48 F44 . . 106.8(3) ?
F45 C48 F46 . . 106.0(2) ?
F44 C48 F46 . . 106.8(2) ?
F45 C48 C45 . . 112.8(2) ?
F44 C48 C45 . . 112.6(2) ?
F46 C48 C45 . . 111.3(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C11 2_655 1.873(3) y
Si1 C11 . 1.873(3) y
Si1 C31 2_655 1.877(3) y
Si1 C31 . 1.877(3) y
C11 C16 . 1.392(4) ?
C11 C12 . 1.406(4) ?
C12 C13 . 1.392(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.367(4) ?
C13 C17 . 1.503(4) ?
C14 C15 . 1.382(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.400(4) ?
C15 C18 . 1.493(4) ?
C16 H16 . 0.9500 ?
C17 F13 . 1.325(3) ?
C17 F11 . 1.332(4) ?
C17 F12 . 1.348(4) ?
C18 F15 . 1.321(4) ?
C18 F16 . 1.340(4) ?
C18 F14 . 1.351(4) ?
C31 C36 . 1.392(4) ?
C31 C32 . 1.397(4) ?
C32 C33 . 1.393(4) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.381(4) ?
C33 C37 . 1.505(4) ?
C34 C35 . 1.388(4) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.390(4) ?
C35 C38 . 1.494(4) ?
C36 H36 . 0.9500 ?
C37 F33 . 1.328(4) ?
C37 F31 . 1.333(3) ?
C37 F32 . 1.342(4) ?
C38 F34 . 1.322(4) ?
C38 F36 . 1.327(4) ?
C38 F35 . 1.340(4) ?
Si2 C41 2 1.876(3) y
Si2 C41 . 1.876(3) y
Si2 C21 . 1.879(3) y
Si2 C21 2 1.879(3) y
C21 C22 . 1.392(4) ?
C21 C26 . 1.411(4) ?
C22 C23 . 1.393(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.383(4) ?
C23 C27 . 1.496(4) ?
C24 C25 . 1.375(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.391(4) ?
C25 C28 . 1.505(4) ?
C26 H26 . 0.9500 ?
C27 F23 . 1.318(4) ?
C27 F21 . 1.330(3) ?
C27 F22 . 1.351(4) ?
C28 F26 . 1.332(4) ?
C28 F25 . 1.338(4) ?
C28 F24 . 1.341(4) ?
C41 C42 . 1.394(4) ?
C41 C46 . 1.405(4) ?
C42 C43 . 1.393(4) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.388(4) ?
C43 C47 . 1.493(4) ?
C44 C45 . 1.383(4) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.385(4) ?
C45 C48 . 1.503(4) ?
C46 H46 . 0.9500 ?
C47 F41 . 1.329(4) ?
C47 F42 . 1.340(4) ?
C47 F43 . 1.344(3) ?
C48 F45 . 1.328(4) ?
C48 F44 . 1.335(3) ?
C48 F46 . 1.338(4) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
F12 F14 2.847(3) 3_656 y
F13 F31 2.919(3) 3_666 y
F16 F42 2.997(3) . y
F16 F43 2.848(3) . y
F21 F44 2.861(3) 4_565 y
F31 F41 2.901(3) . y
F33 F26 2.969(3) . y
F33 F41 2.852(3) . y
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_site_symmetry_1
_geom_torsion
C11 Si1 C11 C16 2_655 -130.9(3)
C31 Si1 C11 C16 2_655 108.8(2)
C31 Si1 C11 C16 . -10.4(3)
C11 Si1 C11 C12 2_655 48.89(18)
C31 Si1 C11 C12 2_655 -71.4(2)
C31 Si1 C11 C12 . 169.4(2)
C16 C11 C12 C13 . -0.1(4)
Si1 C11 C12 C13 . -179.9(2)
C11 C12 C13 C14 . -0.5(4)
C11 C12 C13 C17 . 176.4(3)
C12 C13 C14 C15 . 0.9(4)
C17 C13 C14 C15 . -176.0(3)
C13 C14 C15 C16 . -0.6(4)
C13 C14 C15 C18 . 178.3(3)
C12 C11 C16 C15 . 0.3(4)
Si1 C11 C16 C15 . -179.9(2)
C14 C15 C16 C11 . 0.0(4)
C18 C15 C16 C11 . -179.0(3)
C14 C13 C17 F13 . -27.5(4)
C12 C13 C17 F13 . 155.6(3)
C14 C13 C17 F11 . -150.0(3)
C12 C13 C17 F11 . 33.1(4)
C14 C13 C17 F12 . 92.2(3)
C12 C13 C17 F12 . -84.7(3)
C14 C15 C18 F15 . -95.9(4)
C16 C15 C18 F15 . 83.0(3)
C14 C15 C18 F16 . 143.4(3)
C16 C15 C18 F16 . -37.7(4)
C14 C15 C18 F14 . 25.5(4)
C16 C15 C18 F14 . -155.6(3)
C11 Si1 C31 C36 2_655 18.9(2)
C11 Si1 C31 C36 . -98.8(2)
C31 Si1 C31 C36 2_655 140.0(2)
C11 Si1 C31 C32 2_655 -160.32(19)
C11 Si1 C31 C32 . 82.0(2)
C31 Si1 C31 C32 2_655 -39.28(17)
C36 C31 C32 C33 . -0.1(4)
Si1 C31 C32 C33 . 179.19(19)
C31 C32 C33 C34 . 0.1(4)
C31 C32 C33 C37 . -177.5(2)
C32 C33 C34 C35 . 0.3(4)
C37 C33 C34 C35 . 177.8(2)
C33 C34 C35 C36 . -0.7(4)
C33 C34 C35 C38 . -179.0(3)
C34 C35 C36 C31 . 0.8(4)
C38 C35 C36 C31 . 179.0(3)
C32 C31 C36 C35 . -0.3(4)
Si1 C31 C36 C35 . -179.6(2)
C34 C33 C37 F33 . 20.9(4)
C32 C33 C37 F33 . -161.5(2)
C34 C33 C37 F31 . 142.1(3)
C32 C33 C37 F31 . -40.3(4)
C34 C33 C37 F32 . -99.8(3)
C32 C33 C37 F32 . 77.8(3)
C34 C35 C38 F34 . 72.9(4)
C36 C35 C38 F34 . -105.4(3)
C34 C35 C38 F36 . -164.4(3)
C36 C35 C38 F36 . 17.3(4)
C34 C35 C38 F35 . -45.5(4)
C36 C35 C38 F35 . 136.2(3)
C41 Si2 C21 C22 2 -4.0(3)
C41 Si2 C21 C22 . 113.0(2)
C21 Si2 C21 C22 2 -125.2(2)
C41 Si2 C21 C26 2 172.4(2)
C41 Si2 C21 C26 . -70.5(2)
C21 Si2 C21 C26 2 51.23(18)
C26 C21 C22 C23 . 0.7(4)
Si2 C21 C22 C23 . 177.2(2)
C21 C22 C23 C24 . 0.6(4)
C21 C22 C23 C27 . -175.5(3)
C22 C23 C24 C25 . -0.8(4)
C27 C23 C24 C25 . 175.3(3)
C23 C24 C25 C26 . -0.3(4)
C23 C24 C25 C28 . -175.8(3)
C24 C25 C26 C21 . 1.6(4)
C28 C25 C26 C21 . 177.1(3)
C22 C21 C26 C25 . -1.8(4)
Si2 C21 C26 C25 . -178.4(2)
C24 C23 C27 F23 . 47.1(4)
C22 C23 C27 F23 . -136.7(3)
C24 C23 C27 F21 . 170.7(3)
C22 C23 C27 F21 . -13.1(4)
C24 C23 C27 F22 . -71.3(3)
C22 C23 C27 F22 . 104.9(3)
C24 C25 C28 F26 . -159.3(3)
C26 C25 C28 F26 . 25.2(4)
C24 C25 C28 F25 . -38.4(4)
C26 C25 C28 F25 . 146.1(3)
C24 C25 C28 F24 . 80.7(3)
C26 C25 C28 F24 . -94.7(3)
C41 Si2 C41 C42 2 132.2(2)
C21 Si2 C41 C42 . 11.1(3)
C21 Si2 C41 C42 2 -107.4(2)
C41 Si2 C41 C46 2 -44.69(17)
C21 Si2 C41 C46 . -165.72(19)
C21 Si2 C41 C46 2 75.7(2)
C46 C41 C42 C43 . -0.5(4)
Si2 C41 C42 C43 . -177.4(2)
C41 C42 C43 C44 . 0.4(4)
C41 C42 C43 C47 . 178.4(2)
C42 C43 C44 C45 . 0.3(4)
C47 C43 C44 C45 . -177.8(3)
C43 C44 C45 C46 . -0.7(4)
C43 C44 C45 C48 . 177.1(3)
C44 C45 C46 C41 . 0.6(4)
C48 C45 C46 C41 . -177.3(2)
C42 C41 C46 C45 . 0.1(4)
Si2 C41 C46 C45 . 177.1(2)
C44 C43 C47 F41 . -161.8(3)
C42 C43 C47 F41 . 20.1(4)
C44 C43 C47 F42 . 79.0(3)
C42 C43 C47 F42 . -99.1(3)
C44 C43 C47 F43 . -41.7(4)
C42 C43 C47 F43 . 140.2(3)
C44 C45 C48 F45 . 154.3(3)
C46 C45 C48 F45 . -27.9(4)
C44 C45 C48 F44 . 33.2(4)
C46 C45 C48 F44 . -148.9(3)
C44 C45 C48 F46 . -86.7(3)
C46 C45 C48 F46 . 91.2(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139069696
