#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:36:45 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178787 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/41/4104165.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_4104165
loop_
_publ_author_name
'Ming L. Tang'
'Anna D. Reichardt'
'Peng Wei'
'Zhenan Bao'
_publ_section_title
;
 Correlating Carrier Type with Frontier Molecular Orbital Energy Levels in
 Organic Thin Film Transistors of Functionalized Acene Derivatives
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5264
_journal_page_last               5273
_journal_paper_doi               10.1021/ja809659b
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C42 H51 F S Si2'
_chemical_formula_sum            'C42 H51 F S Si2'
_chemical_formula_weight         663.07
_chemical_name_systematic
; 
 ? 
;
_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                101.5220(11)
_cell_angle_beta                 90.9684(11)
_cell_angle_gamma                97.7622(11)
_cell_formula_units_Z            1
_cell_length_a                   7.6254(2)
_cell_length_b                   7.8637(2)
_cell_length_c                   16.4311(4)
_cell_measurement_reflns_used    4262
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     955.59(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
; 
SHELX97-2 (Sheldrick, 2008) and local procedures 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'ω scans at fixed χ = 55°'
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19757
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.061
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4352
_refine_ls_number_restraints     367
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0832P)²+0.9390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1877
_reflns_number_gt                3204
_reflns_number_total             4352
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja809659b_si_001.cif
_cod_data_source_block           k08142
_cod_database_code               4104165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.78753(9) 0.25403(10) 0.17350(4) 0.0360(2) Uani 1 1 d . . .
C1 C 0.5600(3) 0.4453(4) 0.41905(14) 0.0322(6) Uani 1 1 d . . .
C2 C 0.6054(3) 0.6225(4) 0.46084(14) 0.0330(6) Uani 1 1 d . B .
C3 C 0.7069(3) 0.7472(4) 0.42292(15) 0.0360(6) Uani 1 1 d D . .
H3 H 0.7462 0.7140 0.3682 0.043 Uiso 1 1 calc R A 1
C4 C 0.7447(11) 0.9035(8) 0.4628(4) 0.0335(6) Uani 0.25 1 d PDU B 1
S5 S 0.8595(6) 1.0800(6) 0.4276(3) 0.0397(10) Uani 0.25 1 d PDU B 1
C6 C 0.8325(14) 1.2169(11) 0.5195(6) 0.034(2) Uiso 0.25 1 d PDU B 1
F1 F 0.8993(10) 1.3834(9) 0.5301(5) 0.0567(18) Uiso 0.25 1 d PDU B 1
C7 C 0.749(4) 1.1463(19) 0.5796(11) 0.037(2) Uiso 0.25 1 d PDU B 1
H7 H 0.7331 1.2084 0.6342 0.044 Uiso 0.25 1 calc PR B 1
C8 C 0.6879(7) 0.9622(7) 0.5483(3) 0.0351(6) Uani 0.25 1 d PDU B 1
C4' C 0.7447(11) 0.9035(8) 0.4628(4) 0.0335(6) Uani 0.25 1 d PDU B 2
C5' C 0.846(3) 1.0483(19) 0.4310(11) 0.037(2) Uiso 0.25 1 d PDU B 2
H5' H 0.8927 1.0403 0.3773 0.044 Uiso 0.25 1 calc PR B 2
F1' F 0.9443(9) 1.3525(8) 0.4870(4) 0.0437(14) Uiso 0.25 1 d PDU B 2
C6' C 0.8620(17) 1.1940(13) 0.4916(7) 0.045(2) Uiso 0.25 1 d PDU B 2
S7' S 0.7626(7) 1.1831(6) 0.5853(3) 0.0381(9) Uani 0.25 1 d PDU B 2
C8' C 0.6879(7) 0.9622(7) 0.5483(3) 0.0351(6) Uani 0.25 1 d PDU B 2
C4'' C 0.7530(9) 0.9356(5) 0.4654(2) 0.0335(6) Uani 0.50 1 d PGU B 3
C5'' C 0.8526(11) 1.0592(6) 0.4290(3) 0.038(2) Uiso 0.50 1 d PGU B 3
H5'' H 0.8909 1.0266 0.3741 0.046 Uiso 0.50 1 calc PR B 3
C16 C 0.8962(6) 1.2312(5) 0.4732(3) 0.0396(12) Uiso 0.50 1 d PGU B 3
H16 H 0.9643 1.3157 0.4482 0.047 Uiso 0.50 1 calc PR B 3
C17 C 0.8403(6) 1.2796(4) 0.5537(2) 0.0399(12) Uiso 0.50 1 d PGU B 3
H17 H 0.8702 1.3969 0.5837 0.048 Uiso 0.50 1 calc PR B 3
C7'' C 0.7408(6) 1.1560(3) 0.59017(19) 0.040(2) Uiso 0.50 1 d PGU B 3
H7'' H 0.7024 1.1885 0.6451 0.047 Uiso 0.50 1 calc PR B 3
C8'' C 0.6971(3) 0.9840(3) 0.54602(13) 0.0351(6) Uani 0.50 1 d PGU B 3
C9 C 0.5935(3) 0.8556(3) 0.58516(15) 0.0354(6) Uani 1 1 d GD . .
H9 H 0.5555 0.8949 0.6396 0.042 Uiso 1 1 calc R B 1
C10 C 0.5461(3) 0.6777(4) 0.54375(14) 0.0327(6) Uani 1 1 d . . .
C22 C 0.6260(3) 0.3871(4) 0.33823(15) 0.0348(6) Uani 1 1 d . . .
C23 C 0.6861(3) 0.3363(4) 0.27158(15) 0.0374(6) Uani 1 1 d . C .
C24 C 0.7210(7) 0.0003(6) 0.1403(3) 0.0541(11) Uani 0.75 1 d PDU C 1
H24 H 0.6176 -0.0159 0.0999 0.065 Uiso 0.75 1 calc PR C 1
C25 C 0.6598(10) -0.0971(9) 0.2027(4) 0.0938(18) Uiso 0.75 1 d PDU C 1
H25A H 0.5636 -0.0439 0.2321 0.141 Uiso 0.75 1 calc PR C 1
H25B H 0.7579 -0.0946 0.2424 0.141 Uiso 0.75 1 calc PR C 1
H25C H 0.6165 -0.2188 0.1759 0.141 Uiso 0.75 1 calc PR C 1
C26 C 0.8655(11) -0.0878(10) 0.0901(6) 0.075(2) Uani 0.75 1 d PDU C 1
H26A H 0.8357 -0.2154 0.0815 0.112 Uiso 0.75 1 calc PR C 1
H26B H 0.9801 -0.0509 0.1209 0.112 Uiso 0.75 1 calc PR C 1
H26C H 0.8725 -0.0528 0.0361 0.112 Uiso 0.75 1 calc PR C 1
C24' C 0.7830(14) 0.0268(14) 0.1781(7) 0.032(2) Uiso 0.25 1 d PDU C 2
H24' H 0.8541 0.0102 0.2269 0.038 Uiso 0.25 1 calc PR C 2
C25' C 0.840(4) -0.074(4) 0.0953(12) 0.071(5) Uiso 0.25 1 d PDU C 2
H25D H 0.9124 0.0076 0.0673 0.106 Uiso 0.25 1 calc PR C 2
H25E H 0.7341 -0.1286 0.0600 0.106 Uiso 0.25 1 calc PR C 2
H25F H 0.9083 -0.1645 0.1057 0.106 Uiso 0.25 1 calc PR C 2
C26' C 0.5810(11) -0.0662(11) 0.1747(5) 0.0234(17) Uiso 0.25 1 d PDU C 2
H26D H 0.5567 -0.1057 0.2268 0.035 Uiso 0.25 1 calc PR C 2
H26E H 0.5621 -0.1673 0.1281 0.035 Uiso 0.25 1 calc PR C 2
H26F H 0.5011 0.0176 0.1671 0.035 Uiso 0.25 1 calc PR C 2
C27 C 0.6881(3) 0.3524(4) 0.09133(15) 0.0360(6) Uani 1 1 d . C .
H27 H 0.7169 0.4825 0.1098 0.043 Uiso 1 1 calc R . .
C28 C 0.4863(4) 0.3109(5) 0.08311(19) 0.0579(9) Uani 1 1 d . . .
H28A H 0.4414 0.3690 0.0412 0.087 Uiso 1 1 calc R C .
H28B H 0.4364 0.3533 0.1367 0.087 Uiso 1 1 calc R . .
H28C H 0.4515 0.1839 0.0662 0.087 Uiso 1 1 calc R . .
C29 C 0.7693(4) 0.3048(5) 0.00644(16) 0.0487(7) Uani 1 1 d . . .
H29A H 0.7406 0.1784 -0.0153 0.073 Uiso 1 1 calc R C .
H29B H 0.8983 0.3371 0.0126 0.073 Uiso 1 1 calc R . .
H29C H 0.7210 0.3686 -0.0323 0.073 Uiso 1 1 calc R . .
C30 C 1.0291(5) 0.3178(7) 0.1859(2) 0.0346(9) Uani 0.75 1 d PDU C 1
H30 H 1.0817 0.2676 0.1326 0.042 Uiso 0.75 1 calc PR C 1
C31 C 1.0742(6) 0.5176(8) 0.2009(3) 0.0466(11) Uani 0.75 1 d PDU C 1
H31A H 1.0121 0.5709 0.2491 0.070 Uiso 0.75 1 calc PR C 1
H31B H 1.0370 0.5588 0.1517 0.070 Uiso 0.75 1 calc PR C 1
H31C H 1.2023 0.5511 0.2116 0.070 Uiso 0.75 1 calc PR C 1
C32 C 1.1143(5) 0.2478(8) 0.2560(3) 0.0522(11) Uani 0.75 1 d PDU C 1
H32A H 1.2420 0.2886 0.2607 0.078 Uiso 0.75 1 calc PR C 1
H32B H 1.0938 0.1193 0.2432 0.078 Uiso 0.75 1 calc PR C 1
H32C H 1.0611 0.2909 0.3087 0.078 Uiso 0.75 1 calc PR C 1
C30' C 1.0417(19) 0.3869(19) 0.1910(8) 0.031(3) Uiso 0.25 1 d PDU C 2
H30' H 1.1067 0.3410 0.1408 0.037 Uiso 0.25 1 calc PR C 2
C31' C 1.055(2) 0.5855(19) 0.1976(10) 0.044(4) Uiso 0.25 1 d PDU C 2
H31D H 0.9852 0.6094 0.1516 0.066 Uiso 0.25 1 calc PR C 2
H31E H 1.1792 0.6352 0.1949 0.066 Uiso 0.25 1 calc PR C 2
H31F H 1.0092 0.6389 0.2506 0.066 Uiso 0.25 1 calc PR C 2
C32' C 1.1399(19) 0.3451(18) 0.2667(8) 0.046(3) Uiso 0.25 1 d PDU C 2
H32D H 1.1279 0.2178 0.2620 0.069 Uiso 0.25 1 calc PR C 2
H32E H 1.0880 0.3983 0.3182 0.069 Uiso 0.25 1 calc PR C 2
H32F H 1.2656 0.3929 0.2678 0.069 Uiso 0.25 1 calc PR C 2
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'
S S 0.1246 0.1234 '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
C24' Si1 C23 100.9(3) .
C24' Si1 C30 97.5(4) .
C23 Si1 C30 109.28(15) .
C24' Si1 C27 129.0(4) .
C23 Si1 C27 107.06(11) .
C30 Si1 C27 111.66(15) .
C23 Si1 C24 109.90(16) .
C30 Si1 C24 112.3(2) .
C27 Si1 C24 106.5(2) .
C24' Si1 C30' 111.4(5) .
C23 Si1 C30' 102.9(4) .
C27 Si1 C30' 102.8(4) .
C24 Si1 C30' 126.3(4) .
C10 C1 C2 121.2(2) 2_666
C10 C1 C22 118.9(2) 2_666
C2 C1 C22 119.8(2) .
C3 C2 C1 121.5(2) .
C3 C2 C10 119.1(3) .
C1 C2 C10 119.5(2) .
C4 C3 C2 119.1(3) .
C2 C3 C4'' 122.2(2) .
C4 C3 H3 120.4 .
C2 C3 H3 120.4 .
C4'' C3 H3 117.3 .
C3 C4 C8 122.7(4) .
C3 C4 S5 127.2(4) .
C8 C4 S5 110.1(4) .
C6 S5 C4 90.7(4) .
F1 C6 C7 123.2(10) .
F1 C6 S5 119.0(7) .
C7 C6 S5 117.8(8) .
C6 C7 C8 109.9(11) .
C6 C7 H7 125.1 .
C8 C7 H7 125.1 .
C9 C8 C7 127.7(8) .
C9 C8 C4 120.9(5) .
C7 C8 C4 111.5(7) .
C6' C5' H5' 126.0 .
F1' C6' C5' 126.4(10) .
F1' C6' S7' 114.6(7) .
C5' C6' S7' 119.0(9) .
C5'' C4'' C8'' 119.8 .
C5'' C4'' C3 122.80(15) .
C8'' C4'' C3 117.34(15) .
C4'' C5'' C16 119.9 .
C4'' C5'' H5'' 120.0 .
C16 C5'' H5'' 120.0 .
C17 C16 C5'' 120.3 .
C17 C16 H16 119.9 .
C5'' C16 H16 119.9 .
C7'' C17 C16 119.8 .
C7'' C17 H17 120.1 .
C16 C17 H17 120.1 .
C17 C7'' C8'' 119.9 .
C17 C7'' H7'' 120.0 .
C8'' C7'' H7'' 120.0 .
C4'' C8'' C7'' 120.3 .
C4'' C8'' C9 120.4 .
C7'' C8'' C9 119.3 .
C8 C9 C10 119.4(4) .
C10 C9 C8'' 122.05(16) .
C8 C9 H9 120.3 .
C10 C9 H9 120.3 .
C8'' C9 H9 117.6 .
C1 C10 C9 121.8(2) 2_666
C1 C10 C2 119.3(2) 2_666
C9 C10 C2 118.9(2) .
C23 C22 C1 177.8(2) .
C22 C23 Si1 176.6(2) .
C25 C24 C26 110.1(5) .
C25 C24 Si1 118.7(4) .
C26 C24 Si1 111.8(4) .
C25 C24 H24 104.9 .
C26 C24 H24 105.0 .
Si1 C24 H24 104.9 .
C25' C24' C26' 98.8(12) .
C25' C24' Si1 109.5(14) .
C26' C24' Si1 109.7(7) .
C25' C24' H24' 112.7 .
C26' C24' H24' 112.7 .
Si1 C24' H24' 112.7 .
C24' C25' H25D 109.5 .
C24' C25' H25E 109.5 .
H25D C25' H25E 109.5 .
C24' C25' H25F 109.5 .
H25D C25' H25F 109.5 .
H25E C25' H25F 109.5 .
C24' C26' H26D 109.5 .
C24' C26' H26E 109.5 .
H26D C26' H26E 109.5 .
C24' C26' H26F 109.5 .
H26D C26' H26F 109.5 .
H26E C26' H26F 109.5 .
C28 C27 C29 110.7(2) .
C28 C27 Si1 112.96(19) .
C29 C27 Si1 113.13(18) .
C28 C27 H27 106.5 .
C29 C27 H27 106.5 .
Si1 C27 H27 106.5 .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C31 C30 C32 110.2(4) .
C31 C30 Si1 109.9(3) .
C32 C30 Si1 113.2(3) .
C31 C30 H30 107.8 .
C32 C30 H30 107.8 .
Si1 C30 H30 107.8 .
C31' C30' C32' 110.6(11) .
C31' C30' Si1 114.7(10) .
C32' C30' Si1 111.2(10) .
C31' C30' H30' 106.6 .
C32' C30' H30' 106.6 .
Si1 C30' H30' 106.6 .
C30' C31' H31D 109.5 .
C30' C31' H31E 109.5 .
H31D C31' H31E 109.5 .
C30' C31' H31F 109.5 .
H31D C31' H31F 109.5 .
H31E C31' H31F 109.5 .
C30' C32' H32D 109.5 .
C30' C32' H32E 109.5 .
H32D C32' H32E 109.5 .
C30' C32' H32F 109.5 .
H32D C32' H32F 109.5 .
H32E C32' H32F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C24' 1.799(11) .
Si1 C23 1.837(3) .
Si1 C30 1.840(4) .
Si1 C27 1.881(3) .
Si1 C24 1.954(5) .
Si1 C30' 2.060(15) .
C1 C10 1.416(3) 2_666
C1 C2 1.418(4) .
C1 C22 1.438(3) .
C2 C3 1.416(4) .
C2 C10 1.444(3) .
C3 C4 1.265(6) .
C3 C4'' 1.498(4) .
C3 H3 0.9500 .
C4 C8 1.479(7) .
C4 S5 1.743(6) .
S5 C6 1.703(9) .
C6 F1 1.315(9) .
C6 C7 1.354(14) .
C7 C8 1.446(13) .
C7 H7 0.9500 .
C8 C9 1.281(6) .
C5' C6' 1.350(13) .
C5' H5' 0.9500 .
F1' C6' 1.335(10) .
C6' S7' 1.739(10) .
C4'' C5'' 1.3883 .
C4'' C8'' 1.3934 .
C5'' C16 1.3945 .
C5'' H5'' 0.9500 .
C16 C17 1.3933 .
C16 H16 0.9500 .
C17 C7'' 1.3883 .
C17 H17 0.9500 .
C7'' C8'' 1.3945 .
C7'' H7'' 0.9500 .
C8'' C9 1.4558 .
C9 C10 1.423(4) .
C9 H9 0.9500 .
C10 C1 1.416(3) 2_666
C22 C23 1.209(3) .
C24 C25 1.445(7) .
C24 C26 1.544(6) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C24' C25' 1.531(9) .
C24' C26' 1.609(12) .
C24' H24' 1.0000 .
C25' H25D 0.9800 .
C25' H25E 0.9800 .
C25' H25F 0.9800 .
C26' H26D 0.9800 .
C26' H26E 0.9800 .
C26' H26F 0.9800 .
C27 C28 1.528(4) .
C27 C29 1.534(3) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.531(7) .
C30 C32 1.542(5) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C30' C31' 1.533(14) .
C30' C32' 1.554(14) .
C30' H30' 1.0000 .
C31' H31D 0.9800 .
C31' H31E 0.9800 .
C31' H31F 0.9800 .
C32' H32D 0.9800 .
C32' H32E 0.9800 .
C32' H32F 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_4
C10 C1 C2 C3 -178.0(2) 2_666 .
C22 C1 C2 C3 3.5(3) . .
C10 C1 C2 C10 1.6(3) 2_666 .
C22 C1 C2 C10 -176.8(2) . .
C1 C2 C3 C4 -179.7(5) . .
C10 C2 C3 C4 0.7(6) . .
C1 C2 C3 C4'' 178.8(4) . .
C10 C2 C3 C4'' -0.9(5) . .
C2 C3 C4 C8 0.3(9) . .
C4'' C3 C4 C8 157(12) . .
C2 C3 C4 S5 -177.2(5) . .
C4'' C3 C4 S5 -20(11) . .
C3 C4 S5 C6 177.9(9) . .
C8 C4 S5 C6 0.1(6) . .
C4 S5 C6 F1 179.6(9) . .
C4 S5 C6 C7 2.4(16) . .
F1 C6 C7 C8 178.9(13) . .
S5 C6 C7 C8 -4(3) . .
C6 C7 C8 C9 -174.8(11) . .
C6 C7 C8 C4 4(2) . .
C3 C4 C8 C9 -1.4(9) . .
S5 C4 C8 C9 176.5(5) . .
C3 C4 C8 C7 179.8(15) . .
S5 C4 C8 C7 -2.3(13) . .
C4 C3 C4'' C5'' 156(12) . .
C2 C3 C4'' C5'' 179.97(17) . .
C4 C3 C4'' C8'' -22(11) . .
C2 C3 C4'' C8'' 2.2(7) . .
C8'' C4'' C5'' C16 0.0 . .
C3 C4'' C5'' C16 -177.7(6) . .
C4'' C5'' C16 C17 0.0 . .
C5'' C16 C17 C7'' 0.0 . .
C16 C17 C7'' C8'' 0.0 . .
C5'' C4'' C8'' C7'' 0.0 . .
C3 C4'' C8'' C7'' 177.8(6) . .
C5'' C4'' C8'' C9 -179.7 . .
C3 C4'' C8'' C9 -1.9(6) . .
C17 C7'' C8'' C4'' 0.0 . .
C17 C7'' C8'' C9 179.7 . .
C7 C8 C9 C10 179.9(15) . .
C4 C8 C9 C10 1.3(6) . .
C7 C8 C9 C8'' 23(6) . .
C4 C8 C9 C8'' -156(6) . .
C4'' C8'' C9 C8 24(6) . .
C7'' C8'' C9 C8 -156(6) . .
C4'' C8'' C9 C10 0.3(3) . .
C7'' C8'' C9 C10 -179.4(3) . .
C8 C9 C10 C1 -179.1(3) . 2_666
C8'' C9 C10 C1 -177.72(17) . 2_666
C8 C9 C10 C2 -0.3(5) . .
C8'' C9 C10 C2 1.1(3) . .
C3 C2 C10 C1 178.09(19) . 2_666
C1 C2 C10 C1 -1.6(3) . 2_666
C3 C2 C10 C9 -0.7(3) . .
C1 C2 C10 C9 179.6(2) . .
C24' Si1 C24 C25 49.4(9) . .
C23 Si1 C24 C25 -20.4(5) . .
C30 Si1 C24 C25 101.5(5) . .
C27 Si1 C24 C25 -136.0(5) . .
C30' Si1 C24 C25 103.7(6) . .
C24' Si1 C24 C26 -80.6(11) . .
C23 Si1 C24 C26 -150.3(5) . .
C30 Si1 C24 C26 -28.5(6) . .
C27 Si1 C24 C26 94.0(5) . .
C30' Si1 C24 C26 -26.3(7) . .
C23 Si1 C24' C25' 172.3(12) . .
C30 Si1 C24' C25' -76.4(13) . .
C27 Si1 C24' C25' 49.5(14) . .
C24 Si1 C24' C25' 56.2(13) . .
C30' Si1 C24' C25' -79.1(13) . .
C23 Si1 C24' C26' 64.9(7) . .
C30 Si1 C24' C26' 176.3(6) . .
C27 Si1 C24' C26' -57.8(8) . .
C24 Si1 C24' C26' -51.2(8) . .
C30' Si1 C24' C26' 173.5(6) . .
C24' Si1 C27 C28 63.2(5) . .
C23 Si1 C27 C28 -57.0(2) . .
C30 Si1 C27 C28 -176.6(2) . .
C24 Si1 C27 C28 60.6(3) . .
C30' Si1 C27 C28 -164.9(4) . .
C24' Si1 C27 C29 -63.6(5) . .
C23 Si1 C27 C29 176.2(2) . .
C30 Si1 C27 C29 56.7(3) . .
C24 Si1 C27 C29 -66.2(3) . .
C30' Si1 C27 C29 68.3(5) . .
C24' Si1 C30 C31 -169.3(4) . .
C23 Si1 C30 C31 -65.0(3) . .
C27 Si1 C30 C31 53.3(3) . .
C24 Si1 C30 C31 172.8(3) . .
C30' Si1 C30 C31 0.0(17) . .
C24' Si1 C30 C32 -45.7(5) . .
C23 Si1 C30 C32 58.7(4) . .
C27 Si1 C30 C32 176.9(3) . .
C24 Si1 C30 C32 -63.5(4) . .
C30' Si1 C30 C32 123.6(19) . .
C24' Si1 C30' C31' -173.6(10) . .
C23 Si1 C30' C31' -66.2(10) . .
C30 Si1 C30' C31' 175(3) . .
C27 Si1 C30' C31' 44.9(11) . .
C24 Si1 C30' C31' 166.9(8) . .
C24' Si1 C30' C32' -47.0(11) . .
C23 Si1 C30' C32' 60.3(9) . .
C30 Si1 C30' C32' -58.4(15) . .
C27 Si1 C30' C32' 171.4(8) . .
C24 Si1 C30' C32' -66.6(11) . .
