#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:42:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178820 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/74/4107477.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_4107477
loop_
_publ_author_name
'Sankar Subramanian'
'Sung Kyu Park'
'Sean R. Parkin'
'Vitaly Podzorov'
'Thomas N. Jackson'
'John E. Anthony'
_publ_section_title
;
 Chromophore Fluorination Enhances Crystallization and Stability of
 Soluble Anthradithiophene Semiconductors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2706
_journal_page_last               2707
_journal_paper_doi               10.1021/ja073235k
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C40 H48 F2 S2 Si2'
_chemical_formula_sum            'C40 H48 F2 S2 Si2'
_chemical_formula_weight         687.08
_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                100.846(3)
_cell_angle_beta                 92.621(3)
_cell_angle_gamma                98.790(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5766(4)
_cell_length_b                   8.1796(5)
_cell_length_c                   16.1503(10)
_cell_measurement_reflns_used    3290
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     968.60(10)
_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, 1994)'
_computing_publication_material
; 
SHELX97-2 (Sheldrick, 1997) and local procedures 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5339
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.9656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       plate
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3385
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0552P)²+0.7236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                2539
_reflns_number_total             3385
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja073235k-file004.cif
_cod_data_source_block           k05342
_cod_database_code               4107477
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 0.29358(11) 0.26805(12) 0.17600(5) 0.0500(3) Uani 1 1 d D . .
C1 C 0.0602(3) 0.4478(3) 0.41930(15) 0.0293(6) Uani 1 1 d . . .
C2 C 0.1034(3) 0.6188(3) 0.45966(16) 0.0302(6) Uani 1 1 d . B .
C3 C 0.2025(3) 0.7411(3) 0.42098(16) 0.0339(6) Uani 1 1 d D . .
H3 H 0.2438 0.7119 0.3663 0.041 Uiso 1 1 calc R A 1
C4 C 0.2389(5) 0.9170(7) 0.4700(3) 0.0284(8) Uiso 0.529(3) 1 d PDU B 1
S5 S 0.3561(3) 1.0780(3) 0.42668(19) 0.0459(6) Uani 0.529(3) 1 d PDU B 1
C6 C 0.3269(12) 1.2109(8) 0.5213(6) 0.0493(15) Uani 0.529(3) 1 d PDU B 1
C7 C 0.2406(14) 1.1327(13) 0.5771(9) 0.0471(7) Uani 0.529(3) 1 d PDU B 1
H7 H 0.2200 1.1935 0.6310 0.057 Uiso 0.529(3) 1 calc PR B 1
C8 C 0.1811(8) 0.9578(8) 0.5535(3) 0.0279(8) Uiso 0.529(3) 1 d PDU B 1
F1 F 0.3991(6) 1.3730(5) 0.5313(4) 0.0644(12) Uani 0.529(3) 1 d PU B 1
C4' C 0.2454(7) 0.8927(8) 0.4527(3) 0.0284(8) Uiso 0.471(3) 1 d PDU B 2
C5' C 0.3377(15) 1.0408(15) 0.4311(10) 0.0459(6) Uani 0.471(3) 1 d PDU B 2
H5' H 0.3795 1.0384 0.3764 0.055 Uiso 0.471(3) 1 calc PR B 2
C6' C 0.3651(13) 1.1835(9) 0.4889(7) 0.0491(17) Uani 0.471(3) 1 d PDU B 2
S7' S 0.2644(4) 1.1694(3) 0.5831(2) 0.0471(7) Uani 0.471(3) 1 d PDU B 2
C8' C 0.1947(9) 0.9558(8) 0.5354(4) 0.0279(8) Uiso 0.471(3) 1 d PDU B 2
F1' F 0.4450(7) 1.3374(6) 0.4819(4) 0.0639(14) Uani 0.471(3) 1 d PU B 2
C9 C 0.0911(3) 0.8432(3) 0.58415(16) 0.0335(6) Uani 1 1 d D . .
H9 H 0.0518 0.8743 0.6391 0.040 Uiso 1 1 calc R B 1
C10 C 0.0443(3) 0.6717(3) 0.54268(16) 0.0296(6) Uani 1 1 d . . .
C11 C 0.1278(3) 0.3931(3) 0.33886(16) 0.0346(6) Uani 1 1 d . . .
C12 C 0.1887(4) 0.3438(4) 0.27288(17) 0.0434(7) Uani 1 1 d . C .
C13 C 0.2264(13) 0.0310(8) 0.1425(5) 0.075(2) Uani 0.50 1 d PDU C 1
H13 H 0.1179 0.0218 0.1032 0.090 Uiso 0.50 1 calc PR C 1
C14 C 0.154(2) -0.0728(19) 0.2051(8) 0.104(4) Uani 0.50 1 d PDU C 1
H14A H 0.0653 -0.0171 0.2369 0.156 Uiso 0.50 1 calc PR C 1
H14B H 0.2524 -0.0834 0.2443 0.156 Uiso 0.50 1 calc PR C 1
H14C H 0.0974 -0.1852 0.1748 0.156 Uiso 0.50 1 calc PR C 1
C15 C 0.3485(15) -0.0599(16) 0.0849(7) 0.101(4) Uani 0.50 1 d PDU C 1
H15A H 0.4666 0.0109 0.0895 0.152 Uiso 0.50 1 calc PR C 1
H15B H 0.2969 -0.0824 0.0264 0.152 Uiso 0.50 1 calc PR C 1
H15C H 0.3610 -0.1668 0.1018 0.152 Uiso 0.50 1 calc PR C 1
C13' C 0.3128(13) 0.0412(8) 0.1805(5) 0.079(2) Uani 0.50 1 d PDU C 2
H13' H 0.3690 0.0423 0.2378 0.095 Uiso 0.50 1 calc PR C 2
C14' C 0.4308(15) -0.0350(17) 0.1177(7) 0.107(4) Uani 0.50 1 d PDU C 2
H14D H 0.4695 0.0445 0.0811 0.161 Uiso 0.50 1 calc PR C 2
H14E H 0.3644 -0.1397 0.0832 0.161 Uiso 0.50 1 calc PR C 2
H14F H 0.5360 -0.0597 0.1477 0.161 Uiso 0.50 1 calc PR C 2
C15' C 0.1177(15) -0.0511(18) 0.1766(8) 0.099(3) Uani 0.50 1 d PDU C 2
H15D H 0.0456 0.0237 0.2095 0.149 Uiso 0.50 1 calc PR C 2
H15E H 0.1160 -0.1531 0.2003 0.149 Uiso 0.50 1 calc PR C 2
H15F H 0.0678 -0.0822 0.1177 0.149 Uiso 0.50 1 calc PR C 2
C16 C 0.1733(17) 0.355(2) 0.0933(7) 0.076(3) Uani 0.50 1 d PDU C 1
H16 H 0.1822 0.4803 0.1115 0.091 Uiso 0.50 1 calc PR C 1
C17 C -0.0207(15) 0.2737(14) 0.0770(8) 0.073(3) Uani 0.50 1 d PDU C 1
H17A H -0.0858 0.3112 0.1263 0.109 Uiso 0.50 1 calc PR C 1
H17B H -0.0291 0.1507 0.0670 0.109 Uiso 0.50 1 calc PR C 1
H17C H -0.0733 0.3062 0.0272 0.109 Uiso 0.50 1 calc PR C 1
C18 C 0.275(2) 0.315(4) 0.0136(10) 0.069(3) Uani 0.50 1 d PDU C 1
H18A H 0.4008 0.3678 0.0257 0.104 Uiso 0.50 1 calc PR C 1
H18B H 0.2211 0.3580 -0.0324 0.104 Uiso 0.50 1 calc PR C 1
H18C H 0.2678 0.1921 -0.0032 0.104 Uiso 0.50 1 calc PR C 1
C16' C 0.184(2) 0.320(3) 0.0803(7) 0.081(3) Uani 0.50 1 d PDU C 2
H16' H 0.2416 0.4414 0.0954 0.098 Uiso 0.50 1 calc PR C 2
C17' C 0.253(3) 0.298(4) -0.0060(10) 0.075(4) Uani 0.50 1 d PDU C 2
H17D H 0.3557 0.2382 -0.0065 0.113 Uiso 0.50 1 calc PR C 2
H17E H 0.2898 0.4086 -0.0203 0.113 Uiso 0.50 1 calc PR C 2
H17F H 0.1580 0.2318 -0.0477 0.113 Uiso 0.50 1 calc PR C 2
C18' C -0.0026(17) 0.3638(15) 0.0868(10) 0.086(4) Uani 0.50 1 d PDU C 2
H18D H -0.0567 0.3219 0.1343 0.130 Uiso 0.50 1 calc PR C 2
H18E H -0.0760 0.3111 0.0343 0.130 Uiso 0.50 1 calc PR C 2
H18F H 0.0042 0.4865 0.0959 0.130 Uiso 0.50 1 calc PR C 2
C19 C 0.5421(9) 0.3412(13) 0.1886(8) 0.059(3) Uani 0.50 1 d PDU C 1
H19 H 0.5966 0.2944 0.1358 0.071 Uiso 0.50 1 calc PR C 1
C20 C 0.578(2) 0.5315(14) 0.2040(10) 0.078(3) Uani 0.50 1 d PDU C 1
H20A H 0.5220 0.5698 0.1568 0.117 Uiso 0.50 1 calc PR C 1
H20B H 0.7074 0.5711 0.2087 0.117 Uiso 0.50 1 calc PR C 1
H20C H 0.5276 0.5772 0.2566 0.117 Uiso 0.50 1 calc PR C 1
C21 C 0.6174(19) 0.2735(15) 0.2632(9) 0.088(4) Uani 0.50 1 d PDU C 1
H21A H 0.5886 0.1500 0.2514 0.132 Uiso 0.50 1 calc PR C 1
H21B H 0.5638 0.3191 0.3148 0.132 Uiso 0.50 1 calc PR C 1
H21C H 0.7477 0.3082 0.2707 0.132 Uiso 0.50 1 calc PR C 1
C19' C 0.5254(9) 0.3991(12) 0.1936(8) 0.061(3) Uani 0.50 1 d PDU C 2
H19' H 0.5873 0.3586 0.1421 0.073 Uiso 0.50 1 calc PR C 2
C20' C 0.5298(19) 0.5869(15) 0.1964(11) 0.079(3) Uani 0.50 1 d PDU C 2
H20D H 0.4635 0.6026 0.1457 0.119 Uiso 0.50 1 calc PR C 2
H20E H 0.6543 0.6430 0.1985 0.119 Uiso 0.50 1 calc PR C 2
H20F H 0.4743 0.6361 0.2468 0.119 Uiso 0.50 1 calc PR C 2
C21' C 0.6470(18) 0.3769(15) 0.2687(9) 0.086(4) Uani 0.50 1 d PDU C 2
H21D H 0.6535 0.2569 0.2646 0.129 Uiso 0.50 1 calc PR C 2
H21E H 0.5972 0.4199 0.3219 0.129 Uiso 0.50 1 calc PR C 2
H21F H 0.7674 0.4398 0.2673 0.129 Uiso 0.50 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'
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'
F F 0.0171 0.0103 '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
C12 Si1 C16' 112.4(4) . .
C12 Si1 C19 111.1(4) . .
C16' Si1 C19 113.0(7) . .
C12 Si1 C16 103.1(4) . .
C19 Si1 C16 113.9(6) . .
C12 Si1 C19' 103.1(4) . .
C16' Si1 C19' 106.3(7) . .
C16 Si1 C19' 104.7(6) . .
C12 Si1 C13 109.8(3) . .
C16' Si1 C13 95.8(7) . .
C19 Si1 C13 113.8(4) . .
C16 Si1 C13 104.3(6) . .
C19' Si1 C13 129.1(4) . .
C12 Si1 C13' 104.3(3) . .
C16' Si1 C13' 120.5(7) . .
C19 Si1 C13' 93.9(4) . .
C16 Si1 C13' 129.7(6) . .
C19' Si1 C13' 108.9(4) . .
C2 C1 C10 121.3(2) . 2_566
C2 C1 C11 119.3(2) . .
C10 C1 C11 119.3(2) 2_566 .
C1 C2 C3 122.0(2) . .
C1 C2 C10 119.3(2) . .
C3 C2 C10 118.8(2) . .
C4' C3 C2 125.4(4) . .
C2 C3 C4 116.8(3) . .
C4' C3 H3 113.0 . .
C2 C3 H3 121.6 . .
C4 C3 H3 121.6 . .
C8 C4 C3 120.9(5) . .
C8 C4 S5 118.8(5) . .
C3 C4 S5 120.2(3) . .
C6 S5 C4 85.5(3) . .
F1 C6 C7 128.0(8) . .
F1 C6 S5 117.4(5) . .
C7 C6 S5 114.5(7) . .
C6 C7 C8 118.0(11) . .
C6 C7 H7 121.0 . .
C8 C7 H7 121.0 . .
C9 C8 C7 137.5(8) . .
C9 C8 C4 119.2(6) . .
C7 C8 C4 103.2(8) . .
C3 C4' C5' 138.6(8) . .
C3 C4' C8' 119.6(6) . .
C5' C4' C8' 101.8(8) . .
C6' C5' C4' 118.8(11) . .
C6' C5' H5' 120.6 . .
C4' C5' H5' 120.6 . .
C5' C6' F1' 129.0(8) . .
C5' C6' S7' 114.6(7) . .
F1' C6' S7' 116.1(6) . .
C6' S7' C8' 84.7(3) . .
C4' C8' C9 121.4(6) . .
C4' C8' S7' 119.9(5) . .
C9 C8' S7' 118.7(4) . .
C8 C9 C10 124.9(3) . .
C10 C9 C8' 115.5(3) . .
C8 C9 H9 117.5 . .
C10 C9 H9 117.5 . .
C8' C9 H9 126.9 . .
C1 C10 C9 121.4(2) 2_566 .
C1 C10 C2 119.3(2) 2_566 .
C9 C10 C2 119.3(2) . .
C12 C11 C1 177.5(3) . .
C11 C12 Si1 176.6(3) . .
C14 C13 C15 111.3(8) . .
C14 C13 Si1 120.3(8) . .
C15 C13 Si1 116.3(7) . .
C14 C13 H13 101.7 . .
C15 C13 H13 101.7 . .
Si1 C13 H13 101.7 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14' C13' C15' 116.9(8) . .
C14' C13' Si1 113.7(7) . .
C15' C13' Si1 105.3(7) . .
C14' C13' H13' 106.8 . .
C15' C13' H13' 106.8 . .
Si1 C13' H13' 106.8 . .
C13' C14' H14D 109.5 . .
C13' C14' H14E 109.5 . .
H14D C14' H14E 109.5 . .
C13' C14' H14F 109.5 . .
H14D C14' H14F 109.5 . .
H14E C14' H14F 109.5 . .
C13' C15' H15D 109.5 . .
C13' C15' H15E 109.5 . .
H15D C15' H15E 109.5 . .
C13' C15' H15F 109.5 . .
H15D C15' H15F 109.5 . .
H15E C15' H15F 109.5 . .
C17 C16 C18 110.8(10) . .
C17 C16 Si1 111.6(9) . .
C18 C16 Si1 104.6(12) . .
C17 C16 H16 109.9 . .
C18 C16 H16 109.9 . .
Si1 C16 H16 109.9 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17' C16' C18' 116.6(9) . .
C17' C16' Si1 125.4(12) . .
C18' C16' Si1 117.4(9) . .
C17' C16' H16' 92.7 . .
C18' C16' H16' 92.7 . .
Si1 C16' H16' 92.7 . .
C16' C17' H17D 109.5 . .
C16' C17' H17E 109.5 . .
H17D C17' H17E 109.5 . .
C16' C17' H17F 109.5 . .
H17D C17' H17F 109.5 . .
H17E C17' H17F 109.5 . .
C16' C18' H18D 109.5 . .
C16' C18' H18E 109.5 . .
H18D C18' H18E 109.5 . .
C16' C18' H18F 109.5 . .
H18D C18' H18F 109.5 . .
H18E C18' H18F 109.5 . .
C20 C19 C21 111.9(8) . .
C20 C19 Si1 108.7(8) . .
C21 C19 Si1 107.6(8) . .
C20 C19 H19 109.5 . .
C21 C19 H19 109.5 . .
Si1 C19 H19 109.5 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20' C19' C21' 108.9(7) . .
C20' C19' Si1 114.7(8) . .
C21' C19' Si1 116.9(8) . .
C20' C19' H19' 105.0 . .
C21' C19' H19' 105.0 . .
Si1 C19' H19' 105.0 . .
C19' C20' H20D 109.5 . .
C19' C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
C19' C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
C19' C21' H21D 109.5 . .
C19' C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C19' C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C12 1.834(3) .
Si1 C16' 1.872(6) .
Si1 C19 1.876(6) .
Si1 C16 1.889(7) .
Si1 C19' 1.892(7) .
Si1 C13 1.895(6) .
Si1 C13' 1.898(6) .
C1 C2 1.409(4) .
C1 C10 1.412(3) 2_566
C1 C11 1.436(3) .
C2 C3 1.416(4) .
C2 C10 1.443(3) .
C3 C4' 1.237(7) .
C3 C4 1.484(6) .
C3 H3 0.9500 .
C4 C8 1.433(6) .
C4 S5 1.749(6) .
S5 C6 1.746(7) .
C6 F1 1.331(7) .
C6 C7 1.338(14) .
C7 C8 1.406(11) .
C7 H7 0.9500 .
C8 C9 1.264(6) .
C4' C5' 1.414(11) .
C4' C8' 1.430(6) .
C5' C6' 1.332(14) .
C5' H5' 0.9500 .
C6' F1' 1.338(8) .
C6' S7' 1.748(8) .
S7' C8' 1.760(7) .
C8' C9 1.480(7) .
C9 C10 1.420(4) .
C9 H9 0.9500 .
C10 C1 1.412(3) 2_566
C11 C12 1.204(4) .
C13 C14 1.508(8) .
C13 C15 1.517(8) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C13' C14' 1.493(8) .
C13' C15' 1.547(9) .
C13' H13' 1.0000 .
C14' H14D 0.9800 .
C14' H14E 0.9800 .
C14' H14F 0.9800 .
C15' H15D 0.9800 .
C15' H15E 0.9800 .
C15' H15F 0.9800 .
C16 C17 1.508(10) .
C16 C18 1.539(8) .
C16 H16 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C16' C17' 1.500(8) .
C16' C18' 1.512(9) .
C16' H16' 1.0000 .
C17' H17D 0.9800 .
C17' H17E 0.9800 .
C17' H17F 0.9800 .
C18' H18D 0.9800 .
C18' H18E 0.9800 .
C18' H18F 0.9800 .
C19 C20 1.509(8) .
C19 C21 1.539(8) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C19' C20' 1.524(8) .
C19' C21' 1.544(7) .
C19' H19' 1.0000 .
C20' H20D 0.9800 .
C20' H20E 0.9800 .
C20' H20F 0.9800 .
C21' H21D 0.9800 .
C21' H21E 0.9800 .
C21' H21F 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 -177.7(2) 2_566 .
C11 C1 C2 C3 4.0(3) . .
C10 C1 C2 C10 2.0(4) 2_566 .
C11 C1 C2 C10 -176.3(2) . .
C1 C2 C3 C4' -179.8(3) . .
C10 C2 C3 C4' 0.5(4) . .
C1 C2 C3 C4 179.9(2) . .
C10 C2 C3 C4 0.2(3) . .
C4' C3 C4 C8 -176.1(18) . .
C2 C3 C4 C8 2.2(3) . .
C4' C3 C4 S5 3.1(16) . .
C2 C3 C4 S5 -178.58(18) . .
C8 C4 S5 C6 -1.1(4) . .
C3 C4 S5 C6 179.6(4) . .
C4 S5 C6 F1 178.1(8) . .
C4 S5 C6 C7 1.3(8) . .
F1 C6 C7 C8 -177.6(9) . .
S5 C6 C7 C8 -1.3(12) . .
C6 C7 C8 C9 -175.7(8) . .
C6 C7 C8 C4 0.4(10) . .
C3 C4 C8 C9 -3.1(6) . .
S5 C4 C8 C9 177.6(3) . .
C3 C4 C8 C7 179.9(4) . .
S5 C4 C8 C7 0.7(6) . .
C2 C3 C4' C5' -179.0(5) . .
C4 C3 C4' C5' -177.2(16) . .
C2 C3 C4' C8' 0.4(6) . .
C4 C3 C4' C8' 2.3(15) . .
C3 C4' C5' C6' -175.5(9) . .
C8' C4' C5' C6' 5.0(9) . .
C4' C5' C6' F1' -178.5(9) . .
C4' C5' C6' S7' -4.8(13) . .
C5' C6' S7' C8' 2.0(9) . .
F1' C6' S7' C8' 176.5(9) . .
C3 C4' C8' C9 -0.1(7) . .
C5' C4' C8' C9 179.5(6) . .
C3 C4' C8' S7' 177.0(4) . .
C5' C4' C8' S7' -3.4(5) . .
C6' S7' C8' C4' 1.1(6) . .
C6' S7' C8' C9 178.2(6) . .
C7 C8 C9 C10 177.2(7) . .
C4 C8 C9 C10 1.6(6) . .
C7 C8 C9 C8' 171(3) . .
C4 C8 C9 C8' -4(3) . .
C4' C8' C9 C8 174(3) . .
S7' C8' C9 C8 -3(3) . .
C4' C8' C9 C10 -1.0(6) . .
S7' C8' C9 C10 -178.1(3) . .
C8 C9 C10 C1 -178.6(4) . 2_566
C8' C9 C10 C1 -177.6(3) . 2_566
C8 C9 C10 C2 0.8(5) . .
C8' C9 C10 C2 1.8(4) . .
C1 C2 C10 C1 -1.9(4) . 2_566
C3 C2 C10 C1 177.7(2) . 2_566
C1 C2 C10 C9 178.6(2) . .
C3 C2 C10 C9 -1.7(3) . .
C12 Si1 C13 C14 -19.1(10) . .
C16' Si1 C13 C14 -135.4(10) . .
C19 Si1 C13 C14 106.3(10) . .
C16 Si1 C13 C14 -129.0(10) . .
C19' Si1 C13 C14 108.1(10) . .
C13' Si1 C13 C14 63.0(12) . .
C12 Si1 C13 C15 -158.5(7) . .
C16' Si1 C13 C15 85.2(9) . .
C19 Si1 C13 C15 -33.2(9) . .
C16 Si1 C13 C15 91.5(9) . .
C19' Si1 C13 C15 -31.4(10) . .
C13' Si1 C13 C15 -76.4(11) . .
C12 Si1 C13' C14' -167.2(7) . .
C16' Si1 C13' C14' 65.5(10) . .
C19 Si1 C13' C14' -54.2(8) . .
C16 Si1 C13' C14' 71.6(10) . .
C19' Si1 C13' C14' -57.6(9) . .
C13 Si1 C13' C14' 86.9(11) . .
C12 Si1 C13' C15' 63.7(6) . .
C16' Si1 C13' C15' -63.6(9) . .
C19 Si1 C13' C15' 176.7(7) . .
C16 Si1 C13' C15' -57.5(8) . .
C19' Si1 C13' C15' 173.2(7) . .
C13 Si1 C13' C15' -42.3(8) . .
C12 Si1 C16 C17 -67.6(10) . .
C16' Si1 C16 C17 84(6) . .
C19 Si1 C16 C17 171.9(8) . .
C19' Si1 C16 C17 -175.2(8) . .
C13 Si1 C16 C17 47.2(10) . .
C13' Si1 C16 C17 54.1(11) . .
C12 Si1 C16 C18 172.6(12) . .
C16' Si1 C16 C18 -35(5) . .
C19 Si1 C16 C18 52.1(14) . .
C19' Si1 C16 C18 65.0(14) . .
C13 Si1 C16 C18 -72.6(13) . .
C13' Si1 C16 C18 -65.7(14) . .
C12 Si1 C16' C17' 171.0(18) . .
C19 Si1 C16' C17' 44(2) . .
C16 Si1 C16' C17' 141(7) . .
C19' Si1 C16' C17' 59(2) . .
C13 Si1 C16' C17' -75(2) . .
C13' Si1 C16' C17' -65(2) . .
C12 Si1 C16' C18' -18.7(16) . .
C19 Si1 C16' C18' -145.5(12) . .
C16 Si1 C16' C18' -48(5) . .
C19' Si1 C16' C18' -130.8(13) . .
C13 Si1 C16' C18' 95.5(14) . .
C13' Si1 C16' C18' 104.8(13) . .
C12 Si1 C19 C20 -62.6(9) . .
C16' Si1 C19 C20 64.8(11) . .
C16 Si1 C19 C20 53.4(11) . .
C19' Si1 C19 C20 -2(2) . .
C13 Si1 C19 C20 172.7(8) . .
C13' Si1 C19 C20 -169.6(9) . .
C12 Si1 C19 C21 58.8(8) . .
C16' Si1 C19 C21 -173.8(9) . .
C16 Si1 C19 C21 174.8(9) . .
C19' Si1 C19 C21 119(3) . .
C13 Si1 C19 C21 -65.9(8) . .
C13' Si1 C19 C21 -48.2(8) . .
C12 Si1 C19' C20' -66.5(10) . .
C16' Si1 C19' C20' 51.9(11) . .
C19 Si1 C19' C20' 170(3) . .
C16 Si1 C19' C20' 41.1(11) . .
C13 Si1 C19' C20' 163.9(8) . .
C13' Si1 C19' C20' -176.9(9) . .
C12 Si1 C19' C21' 62.8(8) . .
C16' Si1 C19' C21' -178.8(9) . .
C19 Si1 C19' C21' -61(3) . .
C16 Si1 C19' C21' 170.4(9) . .
C13 Si1 C19' C21' -66.9(10) . .
C13' Si1 C19' C21' -47.6(9) . .
