#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/80/2228032.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_2228032
loop_
_publ_author_name
'Iovkova-Berends, Ljuba'
'Dietz, Christina'
'Jurkschat, Klaus'
_publ_section_title
;
 [4-(Di-tert-butylfluorosilanyl)phenyl]methanol
;
_journal_coeditor_code           TK2698
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2281
_journal_paper_doi               10.1107/S160053681003148X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H25 F O Si'
_chemical_formula_moiety         'C15 H25 F O Si'
_chemical_formula_sum            'C15 H25 F O Si'
_chemical_formula_weight         268.44
_chemical_melting_point          355
_chemical_name_systematic
;
[4-(Di-tert-butylfluorosilanyl)phenyl]methanol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.581(5)
_cell_angle_beta                 101.553(5)
_cell_angle_gamma                107.487(5)
_cell_formula_units_Z            4
_cell_length_a                   8.3213(5)
_cell_length_b                   12.4011(7)
_cell_length_c                   17.1036(9)
_cell_measurement_reflns_used    5698
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.53
_cell_volume                     1564.96(18)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Xcalibur2 CCD diffractometer'
_diffrn_measurement_method
;
489 frames via ω-rotation (Δω = 1°) and two times 40 s
per frame (8 sets at different κ-angles)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.1194
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5698
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0317P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                3074
_reflns_number_total             5698
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2698.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2228032
_cod_database_fobs_code          2228032
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1 0.21087(9) 0.53468(5) 0.86407(4) 0.02174(17) Uani d . 1 . .
Si Si2 0.14914(9) -0.00184(5) 0.27572(4) 0.02178(17) Uani d . 1 . .
F F1 0.20462(15) 0.44023(10) 0.91521(7) 0.0292(3) Uani d . 1 . .
F F2 0.05148(16) -0.13240(9) 0.28033(7) 0.0329(3) Uani d . 1 . .
O O7 0.5783(3) 0.43277(19) 0.53749(11) 0.0423(6) Uani d . 1 . .
O O27 -0.1288(3) 0.40525(16) 0.50475(12) 0.0451(6) Uani d . 1 . .
H H7A 0.660(6) 0.441(4) 0.525(3) 0.026 Uiso d P 0.50 A 1
H H27A -0.074(5) 0.456(3) 0.492(3) 0.025 Uiso d P 0.50 B 1
H H7B 0.519(6) 0.447(4) 0.510(3) 0.017 Uiso d P 0.50 C 2
H H27B -0.213(6) 0.408(3) 0.520(2) 0.015 Uiso d P 0.50 D 2
C C1 0.2944(3) 0.48053(18) 0.77482(12) 0.0195(5) Uani d . 1 . .
C C2 0.3008(3) 0.36675(18) 0.75402(12) 0.0233(5) Uani d . 1 . .
H H2A 0.2634 0.3177 0.7855 0.028 Uiso calc R 1 . .
C C3 0.3610(3) 0.32447(18) 0.68797(13) 0.0259(6) Uani d . 1 . .
H H3A 0.3619 0.2475 0.6755 0.031 Uiso calc R 1 . .
C C4 0.4204(3) 0.39537(19) 0.64003(12) 0.0215(5) Uani d . 1 . .
C C5 0.4156(3) 0.50816(19) 0.65974(13) 0.0296(6) Uani d . 1 . .
H H5A 0.4551 0.5573 0.6286 0.035 Uiso calc R 1 . .
C C6 0.3529(3) 0.54993(18) 0.72536(13) 0.0280(6) Uani d . 1 . .
H H6A 0.3498 0.6263 0.7367 0.034 Uiso calc R 1 . .
C C7 0.4856(3) 0.3454(2) 0.56882(13) 0.0325(6) Uani d . 1 . .
H H7D 0.5621 0.3055 0.5882 0.039 Uiso calc R 1 . .
H H7C 0.3856 0.2862 0.5234 0.039 Uiso calc R 1 . .
C C11 -0.0251(3) 0.51978(18) 0.82264(13) 0.0239(5) Uani d . 1 . .
C C12 -0.1355(3) 0.38556(19) 0.78331(14) 0.0375(6) Uani d . 1 . .
H H12A -0.2566 0.3745 0.7601 0.056 Uiso calc R 1 . .
H H12B -0.1266 0.3472 0.8258 0.056 Uiso calc R 1 . .
H H12C -0.0923 0.3513 0.7395 0.056 Uiso calc R 1 . .
C C13 -0.0466(3) 0.5789(2) 0.75359(14) 0.0400(7) Uani d . 1 . .
H H13A -0.1687 0.5664 0.7317 0.060 Uiso calc R 1 . .
H H13B -0.0053 0.5444 0.7091 0.060 Uiso calc R 1 . .
H H13C 0.0207 0.6629 0.7769 0.060 Uiso calc R 1 . .
C C14 -0.0985(3) 0.5731(2) 0.89152(14) 0.0403(7) Uani d . 1 . .
H H14A -0.2219 0.5556 0.8681 0.060 Uiso calc R 1 . .
H H14B -0.0373 0.6579 0.9133 0.060 Uiso calc R 1 . .
H H14C -0.0823 0.5391 0.9361 0.060 Uiso calc R 1 . .
C C15 0.3711(3) 0.68180(18) 0.94140(13) 0.0271(6) Uani d . 1 . .
C C16 0.5595(3) 0.6837(2) 0.94900(14) 0.0395(6) Uani d . 1 . .
H H16A 0.6419 0.7539 0.9930 0.059 Uiso calc R 1 . .
H H16B 0.5850 0.6840 0.8967 0.059 Uiso calc R 1 . .
H H16C 0.5691 0.6142 0.9620 0.059 Uiso calc R 1 . .
C C17 0.3552(3) 0.78949(19) 0.91528(14) 0.0437(7) Uani d . 1 . .
H H17A 0.4439 0.8614 0.9551 0.066 Uiso calc R 1 . .
H H17B 0.2407 0.7923 0.9140 0.066 Uiso calc R 1 . .
H H17C 0.3710 0.7820 0.8604 0.066 Uiso calc R 1 . .
C C18 0.3433(3) 0.6950(2) 1.02885(13) 0.0445(7) Uani d . 1 . .
H H18A 0.4252 0.7703 1.0676 0.067 Uiso calc R 1 . .
H H18B 0.3620 0.6317 1.0479 0.067 Uiso calc R 1 . .
H H18C 0.2251 0.6914 1.0256 0.067 Uiso calc R 1 . .
C C21 0.0847(3) 0.09866(18) 0.35247(12) 0.0212(5) Uani d . 1 . .
C C22 -0.0082(3) 0.05502(19) 0.40438(13) 0.0285(6) Uani d . 1 . .
H H22 -0.0377 -0.0251 0.4002 0.034 Uiso calc R 1 . .
C C23 -0.0583(3) 0.1263(2) 0.46184(13) 0.0319(6) Uani d . 1 . .
H H23 -0.1194 0.0935 0.4957 0.038 Uiso calc R 1 . .
C C24 -0.0194(3) 0.24503(19) 0.47002(13) 0.0251(6) Uani d . 1 . .
C C25 0.0705(3) 0.29039(19) 0.41831(13) 0.0320(6) Uani d . 1 . .
H H25 0.0965 0.3700 0.4218 0.038 Uiso calc R 1 . .
C C26 0.1225(3) 0.21910(18) 0.36147(12) 0.0276(6) Uani d . 1 . .
H H26 0.1846 0.2525 0.3281 0.033 Uiso calc R 1 . .
C C27 -0.0724(3) 0.3224(2) 0.53407(14) 0.0399(7) Uani d . 1 . .
H H27C -0.1666 0.2721 0.5495 0.048 Uiso calc R 1 . .
H H27D 0.0272 0.3648 0.5843 0.048 Uiso calc R 1 . .
C C31 0.0532(3) -0.00873(18) 0.16479(12) 0.0264(5) Uani d . 1 . .
C C32 0.1582(3) 0.0998(2) 0.14295(13) 0.0487(7) Uani d . 1 . .
H H32A 0.2772 0.1034 0.1497 0.073 Uiso calc R 1 . .
H H32B 0.1581 0.1713 0.1798 0.073 Uiso calc R 1 . .
H H32C 0.1046 0.0922 0.0858 0.073 Uiso calc R 1 . .
C C33 -0.1372(3) -0.0130(2) 0.15359(14) 0.0466(7) Uani d . 1 . .
H H33A -0.2040 -0.0803 0.1671 0.070 Uiso calc R 1 . .
H H33B -0.1898 -0.0203 0.0963 0.070 Uiso calc R 1 . .
H H33C -0.1363 0.0589 0.1904 0.070 Uiso calc R 1 . .
C C34 0.0475(3) -0.1222(2) 0.10223(13) 0.0426(7) Uani d . 1 . .
H H34A -0.0180 -0.1908 0.1149 0.064 Uiso calc R 1 . .
H H34B 0.1654 -0.1200 0.1067 0.064 Uiso calc R 1 . .
H H34C -0.0084 -0.1268 0.0461 0.064 Uiso calc R 1 . .
C C35 0.3920(3) 0.02815(18) 0.31370(12) 0.0226(5) Uani d . 1 . .
C C36 0.4563(3) -0.0465(2) 0.25128(14) 0.0396(7) Uani d . 1 . .
H H36A 0.3878 -0.1295 0.2381 0.059 Uiso calc R 1 . .
H H36B 0.5781 -0.0321 0.2758 0.059 Uiso calc R 1 . .
H H36C 0.4432 -0.0247 0.2007 0.059 Uiso calc R 1 . .
C C37 0.5025(3) 0.15982(19) 0.33339(14) 0.0395(6) Uani d . 1 . .
H H37A 0.4636 0.2078 0.3725 0.059 Uiso calc R 1 . .
H H37B 0.4888 0.1806 0.2825 0.059 Uiso calc R 1 . .
H H37C 0.6243 0.1736 0.3575 0.059 Uiso calc R 1 . .
C C38 0.4238(3) -0.0041(2) 0.39535(14) 0.0447(7) Uani d . 1 . .
H H38A 0.3555 -0.0865 0.3842 0.067 Uiso calc R 1 . .
H H38B 0.3894 0.0445 0.4363 0.067 Uiso calc R 1 . .
H H38C 0.5466 0.0098 0.4166 0.067 Uiso calc R 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'
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'
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
F1 Si1 C1 . . 104.81(8) ?
F1 Si1 C15 . . 104.91(8) ?
C1 Si1 C15 . . 112.43(9) ?
F1 Si1 C11 . . 105.55(8) ?
C1 Si1 C11 . . 109.86(9) ?
C15 Si1 C11 . . 118.05(10) ?
F2 Si2 C21 . . 104.23(8) ?
F2 Si2 C31 . . 105.14(8) ?
C21 Si2 C31 . . 111.74(9) ?
F2 Si2 C35 . . 105.42(8) ?
C21 Si2 C35 . . 110.49(10) ?
C31 Si2 C35 . . 118.46(9) ?
C7 O7 H7A . . 131(3) ?
C7 O7 H7B . . 111(4) ?
H7A O7 H7B . . 109(5) ?
C27 O27 H27A . . 127(4) ?
C27 O27 H27B . . 108(3) ?
H27A O27 H27B . . 122(5) ?
C2 C1 C6 . . 116.25(17) ?
C2 C1 Si1 . . 120.95(14) ?
C6 C1 Si1 . . 122.80(15) ?
C3 C2 C1 . . 122.00(17) ?
C3 C2 H2A . . 119.0 ?
C1 C2 H2A . . 119.0 ?
C2 C3 C4 . . 120.86(19) ?
C2 C3 H3A . . 119.6 ?
C4 C3 H3A . . 119.6 ?
C5 C4 C3 . . 118.02(17) ?
C5 C4 C7 . . 123.09(17) ?
C3 C4 C7 . . 118.89(18) ?
C4 C5 C6 . . 121.05(18) ?
C4 C5 H5A . . 119.5 ?
C6 C5 H5A . . 119.5 ?
C5 C6 C1 . . 121.81(19) ?
C5 C6 H6A . . 119.1 ?
C1 C6 H6A . . 119.1 ?
O7 C7 C4 . . 113.41(18) ?
O7 C7 H7D . . 108.9 ?
C4 C7 H7D . . 108.9 ?
O7 C7 H7C . . 108.9 ?
C4 C7 H7C . . 108.9 ?
H7D C7 H7C . . 107.7 ?
C14 C11 C13 . . 108.45(17) ?
C14 C11 C12 . . 108.59(17) ?
C13 C11 C12 . . 108.09(18) ?
C14 C11 Si1 . . 113.09(15) ?
C13 C11 Si1 . . 111.37(14) ?
C12 C11 Si1 . . 107.10(14) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C17 C15 C18 . . 108.54(17) ?
C17 C15 C16 . . 108.67(18) ?
C18 C15 C16 . . 107.65(19) ?
C17 C15 Si1 . . 113.11(16) ?
C18 C15 Si1 . . 110.18(14) ?
C16 C15 Si1 . . 108.54(15) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C15 C18 H18A . . 109.5 ?
C15 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C15 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C22 C21 C26 . . 115.72(18) ?
C22 C21 Si2 . . 120.48(15) ?
C26 C21 Si2 . . 123.79(14) ?
C23 C22 C21 . . 122.27(19) ?
C23 C22 H22 . . 118.9 ?
C21 C22 H22 . . 118.9 ?
C24 C23 C22 . . 121.22(18) ?
C24 C23 H23 . . 119.4 ?
C22 C23 H23 . . 119.4 ?
C23 C24 C25 . . 117.76(19) ?
C23 C24 C27 . . 120.68(18) ?
C25 C24 C27 . . 121.56(19) ?
C24 C25 C26 . . 120.90(19) ?
C24 C25 H25 . . 119.5 ?
C26 C25 H25 . . 119.5 ?
C25 C26 C21 . . 122.12(18) ?
C25 C26 H26 . . 118.9 ?
C21 C26 H26 . . 118.9 ?
O27 C27 C24 . . 112.91(17) ?
O27 C27 H27C . . 109.0 ?
C24 C27 H27C . . 109.0 ?
O27 C27 H27D . . 109.0 ?
C24 C27 H27D . . 109.0 ?
H27C C27 H27D . . 107.8 ?
C34 C31 C32 . . 108.43(17) ?
C34 C31 C33 . . 108.07(19) ?
C32 C31 C33 . . 108.64(18) ?
C34 C31 Si2 . . 110.55(14) ?
C32 C31 Si2 . . 112.49(15) ?
C33 C31 Si2 . . 108.54(14) ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C31 C33 H33A . . 109.5 ?
C31 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C31 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C37 C35 C36 . . 108.51(16) ?
C37 C35 C38 . . 108.29(18) ?
C36 C35 C38 . . 108.12(17) ?
C37 C35 Si2 . . 111.45(15) ?
C36 C35 Si2 . . 113.31(15) ?
C38 C35 Si2 . . 106.99(13) ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C35 C37 H37A . . 109.5 ?
C35 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C35 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
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 F1 . 1.6131(11) ?
Si1 C1 . 1.8677(19) ?
Si1 C15 . 1.885(2) ?
Si1 C11 . 1.886(2) ?
Si2 F2 . 1.6072(11) ?
Si2 C21 . 1.865(2) ?
Si2 C31 . 1.876(2) ?
Si2 C35 . 1.885(2) ?
O7 C7 . 1.412(3) ?
O7 H7A . 0.74(5) ?
O7 H7B . 0.70(4) ?
O27 C27 . 1.402(3) ?
O27 H27A . 0.76(3) ?
O27 H27B . 0.80(4) ?
C1 C2 . 1.392(3) ?
C1 C6 . 1.396(2) ?
C2 C3 . 1.382(2) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.389(2) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.374(3) ?
C4 C7 . 1.508(3) ?
C5 C6 . 1.387(3) ?
C5 H5A . 0.9300 ?
C6 H6A . 0.9300 ?
C7 H7D . 0.9700 ?
C7 H7C . 0.9700 ?
C11 C14 . 1.538(3) ?
C11 C13 . 1.538(3) ?
C11 C12 . 1.541(3) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 C17 . 1.537(3) ?
C15 C18 . 1.538(3) ?
C15 C16 . 1.540(3) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C21 C22 . 1.389(2) ?
C21 C26 . 1.394(3) ?
C22 C23 . 1.377(3) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.376(3) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.380(3) ?
C24 C27 . 1.506(3) ?
C25 C26 . 1.381(3) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 H27C . 0.9700 ?
C27 H27D . 0.9700 ?
C31 C34 . 1.536(3) ?
C31 C32 . 1.540(3) ?
C31 C33 . 1.540(3) ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
C34 H34A . 0.9600 ?
C34 H34B . 0.9600 ?
C34 H34C . 0.9600 ?
C35 C37 . 1.530(3) ?
C35 C36 . 1.531(3) ?
C35 C38 . 1.535(2) ?
C36 H36A . 0.9600 ?
C36 H36B . 0.9600 ?
C36 H36C . 0.9600 ?
C37 H37A . 0.9600 ?
C37 H37B . 0.9600 ?
C37 H37C . 0.9600 ?
C38 H38A . 0.9600 ?
C38 H38B . 0.9600 ?
C38 H38C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O7 H7A O27 1_655 0.74(5) 2.01(5) 2.707(3) 157(5)
O27 H27A O27 2_566 0.76(3) 2.00(3) 2.727(3) 160(5)
O7 H7B O7 2_666 0.70(4) 2.14(3) 2.787(4) 154(5)
O27 H27B O7 1_455 0.80(4) 1.92(5) 2.707(3) 167(4)
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F1 Si1 C1 C2 . . . . 13.58(19) ?
C15 Si1 C1 C2 . . . . 126.97(18) ?
C11 Si1 C1 C2 . . . . -99.40(18) ?
F1 Si1 C1 C6 . . . . -166.59(17) ?
C15 Si1 C1 C6 . . . . -53.2(2) ?
C11 Si1 C1 C6 . . . . 80.4(2) ?
C6 C1 C2 C3 . . . . -0.2(3) ?
Si1 C1 C2 C3 . . . . 179.61(17) ?
C1 C2 C3 C4 . . . . 0.9(3) ?
C2 C3 C4 C5 . . . . -0.6(3) ?
C2 C3 C4 C7 . . . . 179.7(2) ?
C3 C4 C5 C6 . . . . -0.2(3) ?
C7 C4 C5 C6 . . . . 179.4(2) ?
C4 C5 C6 C1 . . . . 0.9(3) ?
C2 C1 C6 C5 . . . . -0.6(3) ?
Si1 C1 C6 C5 . . . . 179.53(17) ?
C5 C4 C7 O7 . . . . 14.0(3) ?
C3 C4 C7 O7 . . . . -166.4(2) ?
F1 Si1 C11 C14 . . . . 72.77(15) ?
C1 Si1 C11 C14 . . . . -174.73(14) ?
C15 Si1 C11 C14 . . . . -44.03(17) ?
F1 Si1 C11 C13 . . . . -164.80(14) ?
C1 Si1 C11 C13 . . . . -52.30(17) ?
C15 Si1 C11 C13 . . . . 78.40(16) ?
F1 Si1 C11 C12 . . . . -46.82(14) ?
C1 Si1 C11 C12 . . . . 65.68(14) ?
C15 Si1 C11 C12 . . . . -163.61(12) ?
F1 Si1 C15 C17 . . . . -162.48(14) ?
C1 Si1 C15 C17 . . . . 84.19(17) ?
C11 Si1 C15 C17 . . . . -45.33(17) ?
F1 Si1 C15 C18 . . . . -40.80(17) ?
C1 Si1 C15 C18 . . . . -154.13(14) ?
C11 Si1 C15 C18 . . . . 76.35(17) ?
F1 Si1 C15 C16 . . . . 76.84(14) ?
C1 Si1 C15 C16 . . . . -36.49(17) ?
C11 Si1 C15 C16 . . . . -166.01(13) ?
F2 Si2 C21 C22 . . . . 7.40(19) ?
C31 Si2 C21 C22 . . . . 120.43(18) ?
C35 Si2 C21 C22 . . . . -105.41(18) ?
F2 Si2 C21 C26 . . . . -171.79(17) ?
C31 Si2 C21 C26 . . . . -58.8(2) ?
C35 Si2 C21 C26 . . . . 75.4(2) ?
C26 C21 C22 C23 . . . . -0.7(3) ?
Si2 C21 C22 C23 . . . . -179.99(17) ?
C21 C22 C23 C24 . . . . 0.6(3) ?
C22 C23 C24 C25 . . . . 0.4(3) ?
C22 C23 C24 C27 . . . . -179.0(2) ?
C23 C24 C25 C26 . . . . -1.2(3) ?
C27 C24 C25 C26 . . . . 178.2(2) ?
C24 C25 C26 C21 . . . . 1.1(3) ?
C22 C21 C26 C25 . . . . -0.1(3) ?
Si2 C21 C26 C25 . . . . 179.14(18) ?
C23 C24 C27 O27 . . . . -141.9(2) ?
C25 C24 C27 O27 . . . . 38.8(3) ?
F2 Si2 C31 C34 . . . . -46.43(16) ?
C21 Si2 C31 C34 . . . . -158.90(15) ?
C35 Si2 C31 C34 . . . . 70.95(17) ?
F2 Si2 C31 C32 . . . . -167.81(14) ?
C21 Si2 C31 C32 . . . . 79.72(17) ?
C35 Si2 C31 C32 . . . . -50.43(18) ?
F2 Si2 C31 C33 . . . . 71.93(16) ?
C21 Si2 C31 C33 . . . . -40.53(17) ?
C35 Si2 C31 C33 . . . . -170.68(14) ?
F2 Si2 C35 C37 . . . . -166.07(12) ?
C21 Si2 C35 C37 . . . . -54.03(15) ?
C31 Si2 C35 C37 . . . . 76.69(16) ?
F2 Si2 C35 C36 . . . . 71.20(14) ?
C21 Si2 C35 C36 . . . . -176.76(13) ?
C31 Si2 C35 C36 . . . . -46.05(17) ?
F2 Si2 C35 C38 . . . . -47.87(15) ?
C21 Si2 C35 C38 . . . . 64.17(15) ?
C31 Si2 C35 C38 . . . . -165.11(14) ?
