#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:13:32 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178462 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/83/4028340.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_4028340
loop_
_publ_author_name
'Xinming Liu'
'Panpan Yu'
'Li Xu'
'Juanjuan Yang'
'Jianwu Shi'
'Zhihua Wang'
'Yanxiang Cheng'
'Hua Wang'
_publ_section_title
;
 Synthesis for the Mesomer and Racemate of Thiophene-Based Double Helicene
 under Irradiation
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6316
_journal_page_last               6321
_journal_paper_doi               10.1021/jo400691s
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C46 H40 S12 Si4'
_chemical_formula_weight         1089.86
_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                98.69(3)
_cell_angle_beta                 100.69(3)
_cell_angle_gamma                99.92(3)
_cell_formula_units_Z            2
_cell_length_a                   10.348(9)
_cell_length_b                   14.739(7)
_cell_length_c                   18.510(7)
_cell_measurement_reflns_used    1170
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.67
_cell_measurement_theta_min      2.43
_cell_volume                     2683(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.1909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14660
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.9088
_exptl_absorpt_correction_T_min  0.8725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10354
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1988
_refine_ls_R_factor_gt           0.0825
_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)+(0.0161P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1985
_reflns_number_gt                4257
_reflns_number_total             10354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo400691s_si_001.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4028340
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
S8 S -0.0003(2) 0.59401(13) 0.32833(10) 0.0512(5) Uani 1 1 d .
S3 S 1.0719(2) 0.77668(13) 0.49924(10) 0.0526(5) Uani 1 1 d .
S4 S 1.0487(2) 0.84128(13) 0.35325(10) 0.0520(5) Uani 1 1 d .
S10 S 0.33236(19) 0.54997(14) -0.01711(10) 0.0525(5) Uani 1 1 d .
S9 S -0.13338(19) 0.54429(14) 0.15758(10) 0.0518(5) Uani 1 1 d .
S2 S 1.0136(2) 0.62560(14) 0.59946(12) 0.0667(7) Uani 1 1 d .
S5 S 0.9938(2) 0.83075(14) 0.17956(10) 0.0613(6) Uani 1 1 d .
S7 S 0.2937(2) 0.63198(16) 0.42643(10) 0.0628(6) Uani 1 1 d .
S11 S 0.5831(2) 0.70207(15) 0.07418(11) 0.0669(6) Uani 1 1 d .
S12 S 0.6379(2) 0.87704(15) 0.20728(12) 0.0679(7) Uani 1 1 d .
S6 S 0.8848(3) 0.95535(16) 0.06672(11) 0.0750(7) Uani 1 1 d .
S1 S 0.8468(3) 0.60548(15) 0.72598(14) 0.0853(8) Uani 1 1 d .
Si4 Si 0.5246(2) 0.99311(16) 0.32916(13) 0.0674(7) Uani 1 1 d .
Si3 Si 0.6032(3) 0.6554(2) 0.42388(14) 0.0820(8) Uani 1 1 d .
Si1 Si 0.6668(4) 0.7031(2) 0.8216(2) 0.1197(13) Uani 1 1 d U
Si2 Si 0.7860(4) 1.1468(2) 0.05119(16) 0.1152(12) Uani 1 1 d U
C6 C 0.9247(7) 0.7583(5) 0.6773(4) 0.0447(18) Uani 1 1 d .
C17 C 0.9519(7) 1.0039(5) 0.2118(4) 0.0446(18) Uani 1 1 d .
C33 C 0.1100(7) 0.5916(5) 0.1356(4) 0.0428(18) Uani 1 1 d .
C8 C 0.9888(7) 0.8041(5) 0.6256(4) 0.0440(18) Uani 1 1 d .
C38 C 0.3468(7) 0.6588(5) 0.1125(4) 0.0446(18) Uani 1 1 d .
C36 C 0.2139(7) 0.6017(4) 0.0922(4) 0.0395(17) Uani 1 1 d .
C14 C 1.0109(7) 1.0155(5) 0.3623(4) 0.0405(17) Uani 1 1 d .
C40 C 0.4231(7) 0.7440(5) 0.1654(4) 0.0475(19) Uani 1 1 d .
C11 C 1.0296(7) 0.8864(5) 0.5286(4) 0.0432(18) Uani 1 1 d .
C16 C 1.0185(7) 0.8862(5) 0.2725(3) 0.0393(17) Uani 1 1 d .
C15 C 0.9977(7) 0.9786(5) 0.2838(4) 0.0452(18) Uani 1 1 d .
C31 C 0.1226(7) 0.6121(4) 0.2164(4) 0.0431(18) Uani 1 1 d .
C34 C -0.0194(7) 0.5487(5) 0.0974(4) 0.0429(18) Uani 1 1 d .
C35 C -0.0545(6) 0.5023(4) 0.0198(4) 0.0412(18) Uani 1 1 d .
C37 C 0.1862(7) 0.5470(5) 0.0197(3) 0.0408(17) Uani 1 1 d .
C12 C 1.0184(6) 0.9582(4) 0.4837(4) 0.0378(17) Uani 1 1 d .
C13 C 1.0304(7) 0.9457(4) 0.4069(3) 0.0373(17) Uani 1 1 d .
C43 C 0.5055(8) 0.8883(5) 0.2526(4) 0.056(2) Uani 1 1 d .
C10 C 0.9995(6) 0.8937(5) 0.6006(4) 0.0390(17) Uani 1 1 d .
C9 C 1.0317(7) 0.7390(5) 0.5779(4) 0.0470(19) Uani 1 1 d .
C42 C 0.4004(8) 0.8139(5) 0.2245(4) 0.053(2) Uani 1 1 d .
H42 H 0.3208 0.8079 0.2415 0.063 Uiso 1 1 calc R
C27 C 0.4217(7) 0.6404(5) 0.3768(4) 0.053(2) Uani 1 1 d .
C7 C 0.9352(8) 0.6633(5) 0.6699(4) 0.055(2) Uani 1 1 d .
C29 C 0.3717(7) 0.6370(5) 0.3016(4) 0.0498(19) Uani 1 1 d .
H29 H 0.4258 0.6404 0.2667 0.060 Uiso 1 1 calc R
C20 C 0.9488(7) 0.9325(5) 0.1524(4) 0.051(2) Uani 1 1 d .
C28 C 0.1746(7) 0.6235(5) 0.3465(4) 0.0489(19) Uani 1 1 d .
C30 C 0.2310(7) 0.6278(4) 0.2827(3) 0.0383(17) Uani 1 1 d .
C5 C 0.8430(8) 0.7813(5) 0.7286(4) 0.058(2) Uani 1 1 d .
H5 H 0.8270 0.8414 0.7406 0.070 Uiso 1 1 calc R
C18 C 0.8960(7) 1.0787(5) 0.1839(4) 0.050(2) Uani 1 1 d .
H18 H 0.8870 1.1319 0.2151 0.060 Uiso 1 1 calc R
C32 C -0.0028(8) 0.5912(5) 0.2331(3) 0.0439(18) Uani 1 1 d .
C4 C 0.7888(9) 0.7065(5) 0.7593(4) 0.065(2) Uani 1 1 d .
C19 C 0.8575(8) 1.0637(5) 0.1072(4) 0.061(2) Uani 1 1 d .
C41 C 0.5510(8) 0.7724(5) 0.1514(4) 0.055(2) Uani 1 1 d .
C39 C 0.4217(7) 0.6341(5) 0.0600(4) 0.051(2) Uani 1 1 d .
C24 C 0.6297(11) 0.7300(10) 0.5192(5) 0.160(5) Uani 1 1 d .
H24A H 0.6094 0.6909 0.5543 0.240 Uiso 1 1 calc R
H24B H 0.5716 0.7743 0.5171 0.240 Uiso 1 1 calc R
H24C H 0.7216 0.7632 0.5348 0.240 Uiso 1 1 calc R
C3 C 0.6729(11) 0.8225(7) 0.8679(5) 0.112(4) Uani 1 1 d .
H3A H 0.6211 0.8209 0.9059 0.167 Uiso 1 1 calc R
H3B H 0.6362 0.8568 0.8317 0.167 Uiso 1 1 calc R
H3C H 0.7644 0.8526 0.8904 0.167 Uiso 1 1 calc R
C26 C 0.6483(12) 0.5395(9) 0.4316(7) 0.156(5) Uani 1 1 d .
H26A H 0.6783 0.5161 0.3877 0.235 Uiso 1 1 calc R
H26B H 0.5709 0.4961 0.4361 0.235 Uiso 1 1 calc R
H26C H 0.7189 0.5467 0.4751 0.235 Uiso 1 1 calc R
C45 C 0.6105(12) 0.9695(8) 0.4183(5) 0.132(4) Uani 1 1 d .
H45A H 0.6477 1.0277 0.4529 0.198 Uiso 1 1 calc R
H45B H 0.6814 0.9376 0.4100 0.198 Uiso 1 1 calc R
H45C H 0.5474 0.9309 0.4387 0.198 Uiso 1 1 calc R
C23 C 0.7542(17) 1.1032(11) -0.0450(8) 0.211(7) Uani 1 1 d U
H23A H 0.6743 1.0548 -0.0592 0.317 Uiso 1 1 calc R
H23B H 0.8289 1.0779 -0.0568 0.317 Uiso 1 1 calc R
H23C H 0.7421 1.1531 -0.0719 0.317 Uiso 1 1 calc R
C46 C 0.6366(10) 1.0951(7) 0.3082(6) 0.123(4) Uani 1 1 d .
H46A H 0.5952 1.1102 0.2619 0.184 Uiso 1 1 calc R
H46B H 0.7214 1.0792 0.3041 0.184 Uiso 1 1 calc R
H46C H 0.6506 1.1482 0.3479 0.184 Uiso 1 1 calc R
C2 C 0.6670(16) 0.6098(10) 0.8685(8) 0.199(6) Uani 1 1 d U
H2A H 0.7512 0.6194 0.9037 0.239 Uiso 1 1 calc R
H2B H 0.6550 0.5526 0.8331 0.239 Uiso 1 1 calc R
H2C H 0.5950 0.6057 0.8947 0.239 Uiso 1 1 calc R
C25 C 0.7014(10) 0.7115(8) 0.3639(6) 0.132(4) Uani 1 1 d .
H25A H 0.6996 0.6665 0.3203 0.198 Uiso 1 1 calc R
H25B H 0.7926 0.7349 0.3910 0.198 Uiso 1 1 calc R
H25C H 0.6634 0.7626 0.3490 0.198 Uiso 1 1 calc R
C44 C 0.3561(10) 1.0175(8) 0.3327(6) 0.130(4) Uani 1 1 d U
H44A H 0.3011 1.0036 0.2830 0.195 Uiso 1 1 calc R
H44B H 0.3646 1.0825 0.3538 0.195 Uiso 1 1 calc R
H44C H 0.3150 0.9791 0.3632 0.195 Uiso 1 1 calc R
C21 C 0.7233(15) 1.2286(10) 0.1093(7) 0.178(6) Uani 1 1 d U
H21A H 0.6555 1.2519 0.0789 0.267 Uiso 1 1 calc R
H21B H 0.7954 1.2798 0.1352 0.267 Uiso 1 1 calc R
H21C H 0.6850 1.1981 0.1450 0.267 Uiso 1 1 calc R
C1 C 0.4781(17) 0.6577(12) 0.7552(9) 0.232(8) Uani 1 1 d U
H1A H 0.4501 0.5914 0.7520 0.348 Uiso 1 1 calc R
H1B H 0.4790 0.6707 0.7060 0.348 Uiso 1 1 calc R
H1C H 0.4166 0.6897 0.7764 0.348 Uiso 1 1 calc R
C22 C 0.9411(17) 1.2350(12) 0.0331(10) 0.224(7) Uani 1 1 d U
H22D H 0.9082 1.2786 0.0045 0.337 Uiso 1 1 calc R
H22A H 0.9929 1.2001 0.0059 0.337 Uiso 1 1 calc R
H22B H 0.9967 1.2686 0.0802 0.337 Uiso 1 1 calc R
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'
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
C28 S8 C32 88.7(3) . .
C9 S3 C11 90.0(3) . .
C16 S4 C13 90.9(3) . .
C39 S10 C37 89.7(3) . .
C32 S9 C34 90.0(3) . .
C7 S2 C9 88.7(3) . .
C16 S5 C20 88.4(3) . .
C28 S7 C27 91.3(4) . .
C39 S11 C41 88.8(4) . .
C41 S12 C43 92.5(4) . .
C20 S6 C19 91.7(4) . .
C7 S1 C4 92.5(3) . .
C45 Si4 C44 112.3(5) . .
C45 Si4 C46 106.6(5) . .
C44 Si4 C46 111.3(5) . .
C45 Si4 C43 109.4(4) . .
C44 Si4 C43 108.7(4) . .
C46 Si4 C43 108.5(4) . .
C25 Si3 C26 108.8(6) . .
C25 Si3 C24 112.4(6) . .
C26 Si3 C24 110.7(6) . .
C25 Si3 C27 106.3(4) . .
C26 Si3 C27 111.0(5) . .
C24 Si3 C27 107.6(4) . .
C2 Si1 C3 123.1(6) . .
C2 Si1 C4 112.2(5) . .
C3 Si1 C4 108.8(4) . .
C2 Si1 C1 97.5(8) . .
C3 Si1 C1 105.8(6) . .
C4 Si1 C1 107.7(5) . .
C23 Si2 C21 135.0(7) . .
C23 Si2 C19 111.6(6) . .
C21 Si2 C19 110.0(5) . .
C23 Si2 C22 84.9(8) . .
C21 Si2 C22 98.6(7) . .
C19 Si2 C22 107.1(6) . .
C7 C6 C5 111.6(6) . .
C7 C6 C8 111.5(6) . .
C5 C6 C8 136.6(7) . .
C20 C17 C18 110.1(6) . .
C20 C17 C15 111.7(6) . .
C18 C17 C15 137.8(6) . .
C34 C33 C36 117.6(6) . .
C34 C33 C31 112.6(6) . .
C36 C33 C31 129.5(6) . .
C9 C8 C6 110.1(6) . .
C9 C8 C10 111.0(6) . .
C6 C8 C10 137.7(6) . .
C39 C38 C36 110.7(6) . .
C39 C38 C40 109.2(6) . .
C36 C38 C40 139.4(7) . .
C37 C36 C38 112.3(6) . .
C37 C36 C33 118.0(6) . .
C38 C36 C33 129.7(6) . .
C13 C14 C10 118.0(6) . 2_776
C13 C14 C15 111.5(6) . .
C10 C14 C15 130.4(6) 2_776 .
C41 C40 C42 109.6(6) . .
C41 C40 C38 111.7(7) . .
C42 C40 C38 138.4(7) . .
C10 C11 C12 123.0(6) . .
C10 C11 S3 111.7(5) . .
C12 C11 S3 125.1(5) . .
C15 C16 S4 114.2(5) . .
C15 C16 S5 115.9(5) . .
S4 C16 S5 129.6(4) . .
C16 C15 C14 111.3(6) . .
C16 C15 C17 109.5(6) . .
C14 C15 C17 138.5(7) . .
C32 C31 C33 109.8(6) . .
C32 C31 C30 112.0(6) . .
C33 C31 C30 136.4(7) . .
C33 C34 C35 124.1(6) . .
C33 C34 S9 111.9(5) . .
C35 C34 S9 123.5(5) . .
C37 C35 C34 125.1(6) 2_565 .
C37 C35 C35 117.0(7) 2_565 2_565
C34 C35 C35 117.6(7) . 2_565
C36 C37 C35 123.7(6) . 2_565
C36 C37 S10 111.8(5) . .
C35 C37 S10 124.5(5) 2_565 .
C12 C12 C13 119.1(7) 2_776 .
C12 C12 C11 117.4(7) 2_776 .
C13 C12 C11 123.2(6) . .
C14 C13 C12 122.2(6) . .
C14 C13 S4 111.8(5) . .
C12 C13 S4 125.6(5) . .
C42 C43 S12 110.4(6) . .
C42 C43 Si4 130.0(6) . .
S12 C43 Si4 119.6(4) . .
C11 C10 C14 117.8(6) . 2_776
C11 C10 C8 111.4(6) . .
C14 C10 C8 130.8(6) 2_776 .
C8 C9 S3 115.0(5) . .
C8 C9 S2 115.0(5) . .
S3 C9 S2 129.3(4) . .
C43 C42 C40 114.6(7) . .
C43 C42 H42 122.7 . .
C40 C42 H42 122.7 . .
C29 C27 S7 111.5(5) . .
C29 C27 Si3 126.3(6) . .
S7 C27 Si3 122.2(4) . .
C6 C7 S1 111.8(5) . .
C6 C7 S2 114.4(5) . .
S1 C7 S2 133.2(4) . .
C27 C29 C30 113.6(6) . .
C27 C29 H29 123.2 . .
C30 C29 H29 123.2 . .
C17 C20 S6 113.5(5) . .
C17 C20 S5 114.4(5) . .
S6 C20 S5 131.6(4) . .
C30 C28 S7 112.5(5) . .
C30 C28 S8 115.3(5) . .
S7 C28 S8 131.4(5) . .
C29 C30 C28 111.1(6) . .
C29 C30 C31 139.5(7) . .
C28 C30 C31 109.1(6) . .
C4 C5 C6 114.7(7) . .
C4 C5 H5 122.7 . .
C6 C5 H5 122.7 . .
C19 C18 C17 113.8(7) . .
C19 C18 H18 123.1 . .
C17 C18 H18 123.1 . .
C31 C32 S9 115.4(5) . .
C31 C32 S8 114.7(5) . .
S9 C32 S8 128.5(5) . .
C5 C4 S1 109.4(6) . .
C5 C4 Si1 128.7(6) . .
S1 C4 Si1 121.8(4) . .
C18 C19 S6 110.8(6) . .
C18 C19 Si2 125.8(6) . .
S6 C19 Si2 123.4(4) . .
C40 C41 S12 112.9(6) . .
C40 C41 S11 114.1(6) . .
S12 C41 S11 132.5(5) . .
C38 C39 S10 114.6(5) . .
C38 C39 S11 116.1(5) . .
S10 C39 S11 128.7(5) . .
Si3 C24 H24A 109.5 . .
Si3 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
Si3 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
Si1 C3 H3A 109.5 . .
Si1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Si1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si3 C26 H26A 109.5 . .
Si3 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
Si3 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
Si4 C45 H45A 109.5 . .
Si4 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
Si4 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
Si2 C23 H23A 109.5 . .
Si2 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
Si2 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
Si4 C46 H46A 109.5 . .
Si4 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
Si4 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
Si1 C2 H2A 109.5 . .
Si1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Si1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Si3 C25 H25A 109.5 . .
Si3 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
Si3 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
Si4 C44 H44A 109.5 . .
Si4 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
Si4 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
Si2 C21 H21A 109.5 . .
Si2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Si2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Si1 C1 H1A 109.5 . .
Si1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Si1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Si2 C22 H22D 109.5 . .
Si2 C22 H22A 109.5 . .
H22D C22 H22A 109.5 . .
Si2 C22 H22B 109.5 . .
H22D C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S8 C28 1.743(8) .
S8 C32 1.753(6) .
S3 C9 1.729(6) .
S3 C11 1.781(7) .
S4 C16 1.723(6) .
S4 C13 1.761(6) .
S10 C39 1.735(7) .
S10 C37 1.767(7) .
S9 C32 1.715(7) .
S9 C34 1.766(7) .
S2 C7 1.731(7) .
S2 C9 1.763(7) .
S5 C16 1.741(6) .
S5 C20 1.760(7) .
S7 C28 1.714(7) .
S7 C27 1.744(8) .
S11 C39 1.744(7) .
S11 C41 1.754(7) .
S12 C41 1.718(7) .
S12 C43 1.752(8) .
S6 C20 1.707(7) .
S6 C19 1.751(8) .
S1 C7 1.730(7) .
S1 C4 1.769(8) .
Si4 C45 1.836(10) .
Si4 C44 1.851(10) .
Si4 C46 1.870(9) .
Si4 C43 1.888(8) .
Si3 C25 1.831(10) .
Si3 C26 1.865(11) .
Si3 C24 1.878(10) .
Si3 C27 1.879(7) .
Si1 C2 1.734(13) .
Si1 C3 1.822(9) .
Si1 C4 1.859(8) .
Si1 C1 2.046(17) .
Si2 C23 1.749(15) .
Si2 C21 1.780(12) .
Si2 C19 1.879(8) .
Si2 C22 1.997(15) .
C6 C7 1.411(9) .
C6 C5 1.426(9) .
C6 C8 1.444(9) .
C17 C20 1.395(9) .
C17 C18 1.447(9) .
C17 C15 1.455(9) .
C33 C34 1.384(9) .
C33 C36 1.457(9) .
C33 C31 1.457(8) .
C8 C9 1.390(9) .
C8 C10 1.458(8) .
C38 C39 1.396(9) .
C38 C36 1.433(9) .
C38 C40 1.470(9) .
C36 C37 1.409(8) .
C14 C13 1.430(8) .
C14 C10 1.440(9) 2_776
C14 C15 1.445(9) .
C40 C41 1.400(9) .
C40 C42 1.467(9) .
C11 C10 1.417(8) .
C11 C12 1.447(8) .
C16 C15 1.406(9) .
C31 C32 1.384(9) .
C31 C30 1.460(9) .
C34 C35 1.445(8) .
C35 C37 1.431(8) 2_565
C35 C35 1.460(12) 2_565
C37 C35 1.431(8) 2_565
C12 C12 1.432(12) 2_776
C12 C13 1.437(8) .
C43 C42 1.365(9) .
C10 C14 1.440(9) 2_776
C42 H42 0.9300 .
C27 C29 1.383(9) .
C29 C30 1.411(9) .
C29 H29 0.9300 .
C28 C30 1.416(9) .
C5 C4 1.396(9) .
C5 H5 0.9300 .
C18 C19 1.375(9) .
C18 H18 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C22 H22D 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
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
C7 C6 C8 C9 5.7(9) . .
C5 C6 C8 C9 -166.7(8) . .
C7 C6 C8 C10 171.6(8) . .
C5 C6 C8 C10 -0.9(15) . .
C39 C38 C36 C37 -9.7(8) . .
C40 C38 C36 C37 158.8(8) . .
C39 C38 C36 C33 168.7(7) . .
C40 C38 C36 C33 -22.8(13) . .
C34 C33 C36 C37 -16.3(9) . .
C31 C33 C36 C37 157.0(7) . .
C34 C33 C36 C38 165.4(7) . .
C31 C33 C36 C38 -21.3(11) . .
C39 C38 C40 C41 -3.9(8) . .
C36 C38 C40 C41 -172.5(8) . .
C39 C38 C40 C42 168.5(8) . .
C36 C38 C40 C42 -0.1(15) . .
C9 S3 C11 C10 5.9(5) . .
C9 S3 C11 C12 -170.5(6) . .
C13 S4 C16 C15 1.3(5) . .
C13 S4 C16 S5 -171.6(5) . .
C20 S5 C16 C15 -1.6(6) . .
C20 S5 C16 S4 171.2(5) . .
S4 C16 C15 C14 1.8(8) . .
S5 C16 C15 C14 175.7(5) . .
S4 C16 C15 C17 -170.8(5) . .
S5 C16 C15 C17 3.1(8) . .
C13 C14 C15 C16 -4.8(8) . .
C10 C14 C15 C16 178.8(7) 2_776 .
C13 C14 C15 C17 164.5(8) . .
C10 C14 C15 C17 -11.8(14) 2_776 .
C20 C17 C15 C16 -3.4(8) . .
C18 C17 C15 C16 169.0(8) . .
C20 C17 C15 C14 -172.9(8) . .
C18 C17 C15 C14 -0.5(15) . .
C34 C33 C31 C32 -5.9(8) . .
C36 C33 C31 C32 -179.5(6) . .
C34 C33 C31 C30 156.9(8) . .
C36 C33 C31 C30 -16.7(13) . .
C36 C33 C34 C35 8.7(10) . .
C31 C33 C34 C35 -165.7(6) . .
C36 C33 C34 S9 -178.8(5) . .
C31 C33 C34 S9 6.8(7) . .
C32 S9 C34 C33 -4.6(5) . .
C32 S9 C34 C35 168.0(6) . .
C33 C34 C35 C37 176.3(6) . 2_565
S9 C34 C35 C37 4.7(10) . 2_565
C33 C34 C35 C35 2.3(12) . 2_565
S9 C34 C35 C35 -169.3(6) . 2_565
C38 C36 C37 C35 -167.7(6) . 2_565
C33 C36 C37 C35 13.8(10) . 2_565
C38 C36 C37 S10 10.4(7) . .
C33 C36 C37 S10 -168.1(5) . .
C39 S10 C37 C36 -6.4(5) . .
C39 S10 C37 C35 171.6(6) . 2_565
C10 C11 C12 C12 3.3(11) . 2_776
S3 C11 C12 C12 179.2(6) . 2_776
C10 C11 C12 C13 -171.1(6) . .
S3 C11 C12 C13 4.9(9) . .
C10 C14 C13 C12 10.2(9) 2_776 .
C15 C14 C13 C12 -166.7(6) . .
C10 C14 C13 S4 -177.3(5) 2_776 .
C15 C14 C13 S4 5.8(7) . .
C12 C12 C13 C14 1.9(11) 2_776 .
C11 C12 C13 C14 176.1(6) . .
C12 C12 C13 S4 -169.6(6) 2_776 .
C11 C12 C13 S4 4.7(9) . .
C16 S4 C13 C14 -4.1(5) . .
C16 S4 C13 C12 168.1(6) . .
C41 S12 C43 C42 -0.2(6) . .
C41 S12 C43 Si4 179.1(5) . .
C45 Si4 C43 C42 94.5(8) . .
C44 Si4 C43 C42 -28.5(9) . .
C46 Si4 C43 C42 -149.7(7) . .
C45 Si4 C43 S12 -84.7(6) . .
C44 Si4 C43 S12 152.3(5) . .
C46 Si4 C43 S12 31.1(6) . .
C12 C11 C10 C14 -15.3(9) . 2_776
S3 C11 C10 C14 168.2(5) . 2_776
C12 C11 C10 C8 166.7(6) . .
S3 C11 C10 C8 -9.8(7) . .
C9 C8 C10 C11 9.6(8) . .
C6 C8 C10 C11 -156.2(8) . .
C9 C8 C10 C14 -168.2(7) . 2_776
C6 C8 C10 C14 26.1(14) . 2_776
C6 C8 C9 S3 164.7(5) . .
C10 C8 C9 S3 -5.2(8) . .
C6 C8 C9 S2 -6.5(8) . .
C10 C8 C9 S2 -176.3(5) . .
C11 S3 C9 C8 -0.3(6) . .
C11 S3 C9 S2 169.3(5) . .
C7 S2 C9 C8 4.2(6) . .
C7 S2 C9 S3 -165.4(6) . .
S12 C43 C42 C40 0.4(8) . .
Si4 C43 C42 C40 -178.8(5) . .
C41 C40 C42 C43 -0.5(9) . .
C38 C40 C42 C43 -173.0(7) . .
C28 S7 C27 C29 0.2(6) . .
C28 S7 C27 Si3 178.7(5) . .
C25 Si3 C27 C29 22.9(8) . .
C26 Si3 C27 C29 -95.3(8) . .
C24 Si3 C27 C29 143.5(8) . .
C25 Si3 C27 S7 -155.4(6) . .
C26 Si3 C27 S7 86.4(6) . .
C24 Si3 C27 S7 -34.8(7) . .
C5 C6 C7 S1 -0.5(8) . .
C8 C6 C7 S1 -174.9(5) . .
C5 C6 C7 S2 171.7(5) . .
C8 C6 C7 S2 -2.8(8) . .
C4 S1 C7 C6 1.5(6) . .
C4 S1 C7 S2 -168.7(7) . .
C9 S2 C7 C6 -0.7(6) . .
C9 S2 C7 S1 169.3(7) . .
S7 C27 C29 C30 0.1(8) . .
Si3 C27 C29 C30 -178.3(5) . .
C18 C17 C20 S6 1.2(8) . .
C15 C17 C20 S6 175.8(5) . .
C18 C17 C20 S5 -172.2(5) . .
C15 C17 C20 S5 2.4(8) . .
C19 S6 C20 C17 -0.3(6) . .
C19 S6 C20 S5 171.6(6) . .
C16 S5 C20 C17 -0.5(6) . .
C16 S5 C20 S6 -172.4(6) . .
C27 S7 C28 C30 -0.5(5) . .
C27 S7 C28 S8 168.8(5) . .
C32 S8 C28 C30 -2.3(5) . .
C32 S8 C28 S7 -171.3(5) . .
C27 C29 C30 C28 -0.5(8) . .
C27 C29 C30 C31 -172.6(8) . .
S7 C28 C30 C29 0.6(7) . .
S8 C28 C30 C29 -170.5(5) . .
S7 C28 C30 C31 175.2(5) . .
S8 C28 C30 C31 4.1(7) . .
C32 C31 C30 C29 168.0(8) . .
C33 C31 C30 C29 5.4(15) . .
C32 C31 C30 C28 -4.2(8) . .
C33 C31 C30 C28 -166.8(7) . .
C7 C6 C5 C4 -1.2(10) . .
C8 C6 C5 C4 171.3(8) . .
C20 C17 C18 C19 -1.8(9) . .
C15 C17 C18 C19 -174.2(8) . .
C33 C31 C32 S9 2.4(7) . .
C30 C31 C32 S9 -164.9(5) . .
C33 C31 C32 S8 170.0(5) . .
C30 C31 C32 S8 2.7(8) . .
C34 S9 C32 C31 1.1(6) . .
C34 S9 C32 S8 -164.4(5) . .
C28 S8 C32 C31 -0.3(5) . .
C28 S8 C32 S9 165.3(5) . .
C6 C5 C4 S1 2.3(9) . .
C6 C5 C4 Si1 -174.4(6) . .
C7 S1 C4 C5 -2.1(7) . .
C7 S1 C4 Si1 174.8(6) . .
C2 Si1 C4 C5 -161.5(9) . .
C3 Si1 C4 C5 -21.9(10) . .
C1 Si1 C4 C5 92.3(10) . .
C2 Si1 C4 S1 22.1(9) . .
C3 Si1 C4 S1 161.7(6) . .
C1 Si1 C4 S1 -84.0(7) . .
C17 C18 C19 S6 1.6(8) . .
C17 C18 C19 Si2 -178.1(6) . .
C20 S6 C19 C18 -0.7(6) . .
C20 S6 C19 Si2 178.9(5) . .
C23 Si2 C19 C18 178.4(9) . .
C21 Si2 C19 C18 -19.1(10) . .
C22 Si2 C19 C18 87.2(9) . .
C23 Si2 C19 S6 -1.2(9) . .
C21 Si2 C19 S6 161.3(7) . .
C22 Si2 C19 S6 -92.4(7) . .
C42 C40 C41 S12 0.4(7) . .
C38 C40 C41 S12 175.0(5) . .
C42 C40 C41 S11 -172.8(5) . .
C38 C40 C41 S11 1.9(8) . .
C43 S12 C41 C40 -0.1(6) . .
C43 S12 C41 S11 171.4(6) . .
C39 S11 C41 C40 0.5(6) . .
C39 S11 C41 S12 -171.0(6) . .
C36 C38 C39 S10 4.8(8) . .
C40 C38 C39 S10 -167.3(5) . .
C36 C38 C39 S11 176.5(5) . .
C40 C38 C39 S11 4.4(8) . .
C37 S10 C39 C38 0.9(6) . .
C37 S10 C39 S11 -169.6(5) . .
C41 S11 C39 C38 -2.9(6) . .
C41 S11 C39 S10 167.4(6) . .
