#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/82/1508297.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_1508297
loop_
_publ_author_name
'Lehnherr, Dan'
'Waterloo, Andreas R.'
'Goetz, Katelyn P.'
'Payne, Marcia M.'
'Hampel, Frank'
'Anthony, John E.'
'Jurchescu, Oana D.'
'Tykwinski, Rik R.'
_publ_section_title
;
 Isomerically pure syn-anthradithiophenes: synthesis, properties, and FET
 performance.
;
_journal_issue                   14
_journal_name_full               'Organic letters'
_journal_page_first              3660
_journal_page_last               3663
_journal_paper_doi               10.1021/ol301503k
_journal_volume                  14
_journal_year                    2012
_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_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2012-06-20
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                100.990(7)
_cell_angle_beta                 92.320(7)
_cell_angle_gamma                98.594(8)
_cell_formula_units_Z            1
_cell_length_a                   7.5855(7)
_cell_length_b                   8.1701(8)
_cell_length_c                   16.2295(12)
_cell_measurement_reflns_used    2718
_cell_measurement_temperature    172.9
_cell_measurement_theta_max      73.2068
_cell_measurement_theta_min      5.5631
_cell_volume                     973.81(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      172.9
_diffrn_detector_area_resol_mean 10.6144
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
  1 omega  -50.00   23.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.1678   38.0000   90.0000 73

  2 omega  -78.00   -3.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.1678  125.0000   60.0000 75

  3 omega  -43.00   25.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.1678   38.0000 -120.0000 68

  4 omega  -47.00    9.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.1678   38.0000  -30.0000 56

  5 omega  -22.00   29.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.1678   38.0000    0.0000 51

  6 omega   48.00   92.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.1678 -125.0000  -30.0000 44

  7 omega  101.00  177.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6436  125.0000  150.0000 76

  8 omega   61.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6436   15.0000  -90.0000 117

  9 omega   29.00   68.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6436  -77.0000 -120.0000 39

 10 omega   67.00  141.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6436  -77.0000   90.0000 74

 11 omega   57.00   98.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6436  -45.0000 -150.0000 41

 12 omega   35.00   84.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6436  -45.0000   90.0000 49

 13 omega   93.00  172.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6436   45.0000  -30.0000 79

 14 omega   67.00   97.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6436  -45.0000  -90.0000 30

 15 omega   47.00   93.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6436  -45.0000   30.0000 46

 16 omega   88.00  120.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6436  -77.0000 -120.0000 32

 17 omega   71.00  119.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6436 -125.0000  126.0000 48

 18 omega  101.00  150.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6436  125.0000 -180.0000 49

 19 omega   91.00  116.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6436 -114.0000 -163.0000 25

 20 omega   73.00  110.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      107.6436 -115.0000  -70.0000 37
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1430173000
_diffrn_orient_matrix_UB_12      0.1165400000
_diffrn_orient_matrix_UB_13      0.0081163000
_diffrn_orient_matrix_UB_21      -0.1452894000
_diffrn_orient_matrix_UB_22      -0.1526297000
_diffrn_orient_matrix_UB_23      0.0015092000
_diffrn_orient_matrix_UB_31      0.0289746000
_diffrn_orient_matrix_UB_32      0.0314765000
_diffrn_orient_matrix_UB_33      0.0965897000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6377
_diffrn_reflns_theta_full        73.37
_diffrn_reflns_theta_max         73.37
_diffrn_reflns_theta_min         5.57
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.105
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             366
_exptl_crystal_recrystallization_method 'crystallized from DCM and Acetone'
_exptl_crystal_size_max          0.2756
_exptl_crystal_size_mid          0.1834
_exptl_crystal_size_min          0.1503
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0712
_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)+(0.1039P)²+0.6812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1944
_refine_ls_wR_factor_ref         0.2083
_reflns_number_gt                3126
_reflns_number_total             3776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol301503k_si_002.cif
_cod_data_source_block           syn-2b
_cod_depositor_comments
'Adding full bibliography for 1508296--1508298.cif.'
_cod_database_code               1508297
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C40 H48 F2 S2 Si2'
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
C1 C -0.1278(3) -0.3925(3) 1.16078(16) 0.0401(6) Uani 1 1 d . . .
C2 C -0.1894(4) -0.3426(4) 1.22638(18) 0.0477(7) Uani 1 1 d . A .
C3 C -0.190(2) -0.372(2) 1.4082(10) 0.0792(7) Uani 0.424(13) 1 d P A 1
H3 H -0.2395 -0.4909 1.3870 0.095 Uiso 0.424(13) 1 calc PR A 1
C3' C -0.1746(16) -0.3184(14) 1.4141(7) 0.0792(7) Uani 0.576(13) 1 d P A 2
H3' H -0.1959 -0.4421 1.3995 0.095 Uiso 0.576(13) 1 calc PR A 2
C3A C -0.0128(16) -0.377(2) 1.4057(7) 0.0792(7) Uani 0.424(13) 1 d P A 1
H3AA H 0.0063 -0.4669 1.3609 0.119 Uiso 0.424(13) 1 calc PR A 1
H3AB H 0.0327 -0.3977 1.4583 0.119 Uiso 0.424(13) 1 calc PR A 1
H3AC H 0.0483 -0.2717 1.3962 0.119 Uiso 0.424(13) 1 calc PR A 1
C3B C -0.280(2) -0.337(2) 1.4891(10) 0.0792(7) Uani 0.424(13) 1 d P A 1
H3BA H -0.2475 -0.2201 1.5150 0.119 Uiso 0.424(13) 1 calc PR A 1
H3BB H -0.2419 -0.4056 1.5263 0.119 Uiso 0.424(13) 1 calc PR A 1
H3BC H -0.4068 -0.3640 1.4775 0.119 Uiso 0.424(13) 1 calc PR A 1
C3C C 0.0213(12) -0.2836(16) 1.4244(5) 0.0792(7) Uani 0.576(13) 1 d P A 2
H3CA H 0.0695 -0.3332 1.3735 0.119 Uiso 0.576(13) 1 calc PR A 2
H3CB H 0.0619 -0.3311 1.4700 0.119 Uiso 0.576(13) 1 calc PR A 2
H3CC H 0.0608 -0.1637 1.4364 0.119 Uiso 0.576(13) 1 calc PR A 2
C3D C -0.2595(17) -0.2883(15) 1.4967(7) 0.0792(7) Uani 0.576(13) 1 d P A 2
H3DA H -0.2630 -0.1699 1.5144 0.119 Uiso 0.576(13) 1 calc PR A 2
H3DB H -0.1906 -0.3258 1.5384 0.119 Uiso 0.576(13) 1 calc PR A 2
H3DC H -0.3789 -0.3500 1.4902 0.119 Uiso 0.576(13) 1 calc PR A 2
C4 C -0.5356(12) -0.3381(13) 1.3094(6) 0.0792(7) Uani 0.507(9) 1 d PD A 1
H4 H -0.5867 -0.2919 1.3616 0.095 Uiso 0.507(9) 1 calc PR A 1
C4' C -0.5326(12) -0.3901(13) 1.3082(7) 0.0792(7) Uani 0.493(9) 1 d PD A 2
H4' H -0.5960 -0.3491 1.3575 0.095 Uiso 0.493(9) 1 calc PR A 2
C4A C -0.6201(13) -0.2689(16) 1.2387(5) 0.0792(7) Uani 0.507(9) 1 d PD A 1
H4AA H -0.5969 -0.1477 1.2519 0.119 Uiso 0.507(9) 1 calc PR A 1
H4AB H -0.7468 -0.3070 1.2331 0.119 Uiso 0.507(9) 1 calc PR A 1
H4AC H -0.5695 -0.3086 1.1868 0.119 Uiso 0.507(9) 1 calc PR A 1
C4B C -0.5810(13) -0.5240(14) 1.2953(6) 0.0792(7) Uani 0.507(9) 1 d PD A 1
H4BA H -0.5164 -0.5739 1.2499 0.119 Uiso 0.507(9) 1 calc PR A 1
H4BB H -0.7071 -0.5572 1.2811 0.119 Uiso 0.507(9) 1 calc PR A 1
H4BC H -0.5490 -0.5616 1.3455 0.119 Uiso 0.507(9) 1 calc PR A 1
C4C C -0.6419(13) -0.3745(16) 1.2301(5) 0.0792(7) Uani 0.493(9) 1 d PD A 2
H4CA H -0.6591 -0.2593 1.2341 0.119 Uiso 0.493(9) 1 calc PR A 2
H4CB H -0.7560 -0.4456 1.2260 0.119 Uiso 0.493(9) 1 calc PR A 2
H4CC H -0.5795 -0.4086 1.1811 0.119 Uiso 0.493(9) 1 calc PR A 2
C4D C -0.5334(14) -0.5834(14) 1.3024(6) 0.0792(7) Uani 0.493(9) 1 d PD A 2
H4DA H -0.4757 -0.6275 1.2533 0.119 Uiso 0.493(9) 1 calc PR A 2
H4DB H -0.6545 -0.6405 1.2986 0.119 Uiso 0.493(9) 1 calc PR A 2
H4DC H -0.4704 -0.6009 1.3517 0.119 Uiso 0.493(9) 1 calc PR A 2
C5 C -0.3105(13) -0.0389(13) 1.3205(6) 0.0792(7) Uani 0.502(5) 1 d P A 1
H5 H -0.3925 -0.0553 1.2704 0.095 Uiso 0.502(5) 1 calc PR A 1
C5' C -0.2236(13) -0.0245(13) 1.3548(6) 0.0792(7) Uani 0.498(5) 1 d P A 2
H5' H -0.1437 -0.0366 1.4015 0.095 Uiso 0.498(5) 1 calc PR A 2
C5A C -0.4240(14) 0.0417(14) 1.3866(6) 0.0792(7) Uani 0.502(5) 1 d P A 1
H5AA H -0.5464 -0.0113 1.3744 0.119 Uiso 0.502(5) 1 calc PR A 1
H5AB H -0.4147 0.1600 1.3861 0.119 Uiso 0.502(5) 1 calc PR A 1
H5AC H -0.3826 0.0274 1.4411 0.119 Uiso 0.502(5) 1 calc PR A 1
C5B C -0.1717(13) 0.0740(13) 1.2994(5) 0.0792(7) Uani 0.502(5) 1 d P A 1
H5BA H -0.0852 0.1131 1.3465 0.119 Uiso 0.502(5) 1 calc PR A 1
H5BB H -0.2184 0.1684 1.2847 0.119 Uiso 0.502(5) 1 calc PR A 1
H5BC H -0.1158 0.0183 1.2523 0.119 Uiso 0.502(5) 1 calc PR A 1
C5C C -0.3355(14) 0.0661(14) 1.4136(6) 0.0792(7) Uani 0.498(5) 1 d P A 2
H5CA H -0.4557 0.0060 1.4061 0.119 Uiso 0.498(5) 1 calc PR A 2
H5CB H -0.3348 0.1776 1.4028 0.119 Uiso 0.498(5) 1 calc PR A 2
H5CC H -0.2889 0.0737 1.4703 0.119 Uiso 0.498(5) 1 calc PR A 2
C5D C -0.0872(13) 0.0554(14) 1.3202(6) 0.0792(7) Uani 0.498(5) 1 d P A 2
H5DA H 0.0238 0.0398 1.3458 0.119 Uiso 0.498(5) 1 calc PR A 2
H5DB H -0.0942 0.1737 1.3291 0.119 Uiso 0.498(5) 1 calc PR A 2
H5DC H -0.0935 0.0098 1.2609 0.119 Uiso 0.498(5) 1 calc PR A 2
C21 C -0.0605(3) -0.4477(3) 1.08059(15) 0.0351(5) Uani 1 1 d . . .
C22 C 0.0440(3) -0.3281(3) 1.04257(16) 0.0350(5) Uani 1 1 d . . .
C23 C 0.0897(3) -0.1572(3) 1.08387(17) 0.0401(6) Uani 1 1 d . B .
H23 H 0.0538 -0.1221 1.1376 0.048 Uiso 1 1 calc R . .
C24 C 0.1871(4) -0.0433(3) 1.04449(19) 0.0431(6) Uani 1 1 d D . .
C26 C 0.3623(19) 0.1830(13) 0.9901(12) 0.059(3) Uani 0.495(3) 1 d PD B 1
C26' C 0.3267(19) 0.2094(12) 1.0190(12) 0.059(3) Uani 0.505(3) 1 d PD B 2
C27 C 0.3517(17) 0.0383(14) 0.9164(9) 0.0365(14) Uani 0.495(3) 1 d PD B 1
H27 H 0.3944 0.0300 0.8631 0.044 Uiso 0.495(3) 1 calc PR B 1
C27' C 0.2381(10) 0.146(2) 1.0934(8) 0.0365(14) Uani 0.505(3) 1 d PD B 2
H27' H 0.2208 0.2000 1.1477 0.044 Uiso 0.505(3) 1 calc PR B 2
C28 C 0.2422(3) -0.0949(3) 0.96171(19) 0.0425(6) Uani 1 1 d D B .
C29 C 0.2035(3) -0.2591(3) 0.92096(17) 0.0399(6) Uani 1 1 d . . .
H29 H 0.2421 -0.2916 0.8675 0.048 Uiso 1 1 calc R B .
C30 C 0.1040(3) -0.3813(3) 0.96028(15) 0.0346(5) Uani 1 1 d . . .
F1 F 0.4430(8) 0.3386(7) 0.9838(4) 0.0719(13) Uani 0.495(3) 1 d PD B 1
F1' F 0.4004(8) 0.3728(7) 1.0287(4) 0.0719(13) Uani 0.505(3) 1 d PD B 2
Si1 Si -0.29416(12) -0.26625(12) 1.32329(5) 0.0540(3) Uani 1 1 d D . .
S1 S 0.2637(3) 0.1675(7) 1.0799(3) 0.0534(5) Uani 0.495(3) 1 d PD B 1
S1' S 0.3548(5) 0.0789(4) 0.9290(3) 0.0534(5) Uani 0.505(3) 1 d PD B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -5 6 0.1034 -0.0071 -4.9987 6.0088 -0.5328 0.7730 0.4228
0 5 -6 0.1034 0.0071 4.9987 -6.0088 0.5328 -0.7730 -0.4228
0 0 -10 0.0902 0.0075 -0.0087 -10.0003 -0.0833 -0.0148 -0.9660
0 0 10 0.0739 -0.0075 0.0087 10.0003 0.0833 0.0148 0.9660
-5 0 -3 0.0645 -4.9969 -0.0032 -3.0099 0.6898 0.7219 -0.4356
4 0 5 0.0768 3.9956 0.0048 5.0080 -0.5302 -0.5737 0.5996
4 0 -6 0.0799 4.0038 -0.0048 -5.9923 -0.6218 -0.5900 -0.4629
-5 3 -1 0.0752 -4.9968 3.0009 -1.0151 1.0561 0.2664 -0.1484
-4 0 6 0.0777 -4.0038 0.0048 5.9923 0.6218 0.5900 0.4629
1 3 7 0.0938 0.9962 3.0086 6.9970 0.2649 -0.5934 0.7994
4 -3 4 0.0917 3.9948 -2.9984 4.0132 -0.8882 -0.1167 0.4090
4 2 2 0.0773 3.9989 2.0038 2.0045 -0.3221 -0.8838 0.3725
-4 -2 4 0.0746 -4.0033 -1.9985 3.9957 0.3721 0.8927 0.2070
-4 -1 -4 0.0696 -3.9968 -1.0047 -4.0063 0.4220 0.7280 -0.5344
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
C2 C1 C21 177.1(3) .
C1 C2 Si1 177.0(3) .
C3A C3 C3B 122.9(13) .
C3A C3 Si1 116.0(11) .
C3B C3 Si1 110.7(10) .
C3C C3' C3D 112.5(9) .
C3C C3' Si1 120.3(7) .
C3D C3' Si1 116.5(8) .
C4A C4 Si1 111.0(7) .
C4B C4 C4A 111.3(8) .
C4B C4 Si1 112.1(6) .
C4C C4' C4D 106.0(8) .
C4C C4' Si1 115.3(7) .
C4D C4' Si1 111.7(6) .
C5A C5 Si1 113.9(7) .
C5B C5 C5A 113.9(9) .
C5B C5 Si1 123.5(7) .
C5C C5' Si1 116.2(7) .
C5D C5' C5C 122.6(10) .
C5D C5' Si1 121.1(7) .
C22 C21 C1 119.2(2) .
C30 C21 C1 119.7(2) 2_547
C30 C21 C22 121.1(2) 2_547
C21 C22 C30 119.3(2) .
C23 C22 C21 121.2(2) .
C23 C22 C30 119.5(2) .
C24 C23 C22 119.8(2) .
C23 C24 C27' 118.3(4) .
C23 C24 C28 120.8(2) .
C23 C24 S1 129.7(3) .
C27' C24 S1 11.4(4) .
C28 C24 C27' 120.9(4) .
C28 C24 S1 109.5(2) .
C27 C26 S1 123.6(9) .
F1 C26 C27 119.8(12) .
F1 C26 S1 116.4(9) .
C27' C26' S1' 122.6(8) .
F1' C26' C27' 119.3(11) .
F1' C26' S1' 117.8(9) .
C26 C27 C28 94.7(10) .
C26' C27' C24 94.5(9) .
C24 C28 C27 120.3(4) .
C24 C28 S1' 109.2(2) .
C27 C28 S1' 11.1(4) .
C29 C28 C24 120.8(2) .
C29 C28 C27 118.9(4) .
C29 C28 S1' 130.0(3) .
C28 C29 C30 120.0(2) .
C21 C30 C22 119.5(2) 2_547
C21 C30 C29 121.3(2) 2_547
C29 C30 C22 119.1(2) .
C2 Si1 C3 104.7(4) .
C2 Si1 C3' 109.6(4) .
C2 Si1 C4' 105.0(3) .
C2 Si1 C5 104.6(3) .
C2 Si1 C5' 108.5(3) .
C3' Si1 C3 12.4(6) .
C3' Si1 C4' 109.2(5) .
C3' Si1 C5 120.0(5) .
C3' Si1 C5' 96.4(5) .
C4 Si1 C2 110.0(3) .
C4 Si1 C3 109.5(6) .
C4 Si1 C3' 116.6(5) .
C4 Si1 C4' 12.8(4) .
C4 Si1 C5 94.7(4) .
C4 Si1 C5' 114.8(4) .
C4' Si1 C3 100.4(6) .
C4' Si1 C5' 127.3(4) .
C5 Si1 C3 132.2(6) .
C5 Si1 C4' 107.5(4) .
C5 Si1 C5' 24.9(3) .
C5' Si1 C3 108.8(6) .
C26 S1 C24 91.8(5) .
C26' S1' C28 92.5(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.204(4) .
C1 C21 1.434(3) .
C2 Si1 1.836(3) .
C3 C3A 1.350(19) .
C3 C3B 1.502(19) .
C3 Si1 1.960(17) .
C3' C3C 1.468(14) .
C3' C3D 1.505(14) .
C3' Si1 1.850(12) .
C4 C4A 1.530(10) .
C4 C4B 1.477(11) .
C4 Si1 1.829(9) .
C4' C4C 1.523(10) .
C4' C4D 1.563(11) .
C4' Si1 1.918(10) .
C5 C5A 1.516(11) .
C5 C5B 1.392(13) .
C5 Si1 1.889(10) .
C5' C5C 1.470(11) .
C5' C5D 1.340(13) .
C5' Si1 1.930(10) .
C21 C22 1.415(3) .
C21 C30 1.411(4) 2_547
C22 C23 1.413(4) .
C22 C30 1.438(4) .
C23 C24 1.371(4) .
C24 C27' 1.582(19) .
C24 C28 1.428(4) .
C24 S1 1.713(6) .
C26 C27 1.504(15) .
C26 F1 1.351(10) .
C26 S1 1.682(13) .
C26' C27' 1.542(16) .
C26' F1' 1.345(10) .
C26' S1' 1.677(13) .
C27 C28 1.580(19) .
C28 C29 1.361(4) .
C28 S1' 1.729(6) .
C29 C30 1.425(3) .
C30 C21 1.411(4) 2_547
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
C1 C2 Si1 C3 147(5) . .
C1 C2 Si1 C3' 159(5) . .
C1 C2 Si1 C4 30(5) . .
C1 C2 Si1 C4' 42(5) . .
C1 C2 Si1 C5 -71(5) . .
C1 C2 Si1 C5' -97(5) . .
C1 C21 C22 C23 2.9(4) . .
C1 C21 C22 C30 -176.8(2) . .
C2 C1 C21 C22 71(6) . .
C2 C1 C21 C30 -107(6) . 2_547
C3A C3 Si1 C2 40.8(11) . .
C3A C3 Si1 C3' -74(4) . .
C3A C3 Si1 C4 158.7(10) . .
C3A C3 Si1 C4' 149.5(10) . .
C3A C3 Si1 C5 -85.2(12) . .
C3A C3 Si1 C5' -75.0(11) . .
C3B C3 Si1 C2 -173.2(8) . .
C3B C3 Si1 C3' 72(3) . .
C3B C3 Si1 C4 -55.3(10) . .
C3B C3 Si1 C4' -64.5(10) . .
C3B C3 Si1 C5 60.8(12) . .
C3B C3 Si1 C5' 71.0(10) . .
C3C C3' Si1 C2 47.0(8) . .
C3C C3' Si1 C3 115(4) . .
C3C C3' Si1 C4 172.7(7) . .
C3C C3' Si1 C4' 161.5(7) . .
C3C C3' Si1 C5 -73.9(8) . .
C3C C3' Si1 C5' -65.3(8) . .
C3D C3' Si1 C2 -171.1(6) . .
C3D C3' Si1 C3 -103(4) . .
C3D C3' Si1 C4 -45.4(9) . .
C3D C3' Si1 C4' -56.6(8) . .
C3D C3' Si1 C5 68.0(9) . .
C3D C3' Si1 C5' 76.6(8) . .
C4A C4 Si1 C2 -61.1(7) . .
C4A C4 Si1 C3 -175.7(7) . .
C4A C4 Si1 C3' 173.3(6) . .
C4A C4 Si1 C4' -130(3) . .
C4A C4 Si1 C5 46.3(7) . .
C4A C4 Si1 C5' 61.6(8) . .
C4B C4 Si1 C2 64.1(7) . .
C4B C4 Si1 C3 -50.5(8) . .
C4B C4 Si1 C3' -61.5(8) . .
C4B C4 Si1 C4' -5(2) . .
C4B C4 Si1 C5 171.5(7) . .
C4B C4 Si1 C5' -173.2(6) . .
C4C C4' Si1 C2 -56.5(7) . .
C4C C4' Si1 C3 -164.9(8) . .
C4C C4' Si1 C3' -173.9(7) . .
C4C C4' Si1 C4 58(2) . .
C4C C4' Si1 C5 54.5(8) . .
C4C C4' Si1 C5' 71.6(9) . .
C4D C4' Si1 C2 64.5(7) . .
C4D C4' Si1 C3 -43.9(8) . .
C4D C4' Si1 C3' -52.9(8) . .
C4D C4' Si1 C4 179(3) . .
C4D C4' Si1 C5 175.5(6) . .
C4D C4' Si1 C5' -167.4(6) . .
C5A C5 Si1 C2 169.4(7) . .
C5A C5 Si1 C3 -64.6(11) . .
C5A C5 Si1 C3' -67.3(9) . .
C5A C5 Si1 C4 57.3(8) . .
C5A C5 Si1 C4' 58.1(8) . .
C5A C5 Si1 C5' -88.0(11) . .
C5B C5 Si1 C2 -44.9(9) . .
C5B C5 Si1 C3 81.2(11) . .
C5B C5 Si1 C3' 78.5(9) . .
C5B C5 Si1 C4 -157.0(9) . .
C5B C5 Si1 C4' -156.1(8) . .
C5B C5 Si1 C5' 57.7(10) . .
C5C C5' Si1 C2 161.3(7) . .
C5C C5' Si1 C3 -85.4(9) . .
C5C C5' Si1 C3' -85.6(8) . .
C5C C5' Si1 C4 37.8(9) . .
C5C C5' Si1 C4' 34.5(10) . .
C5C C5' Si1 C5 76.4(10) . .
C5D C5' Si1 C2 -14.6(9) . .
C5D C5' Si1 C3 98.8(10) . .
C5D C5' Si1 C3' 98.6(9) . .
C5D C5' Si1 C4 -138.1(9) . .
C5D C5' Si1 C4' -141.3(8) . .
C5D C5' Si1 C5 -99.4(12) . .
C21 C1 C2 Si1 26(11) . .
C21 C22 C23 C24 -178.3(2) . .
C21 C22 C30 C21 -1.2(4) . 2_547
C21 C22 C30 C29 177.7(2) . .
C22 C23 C24 C27' -179.1(4) . .
C22 C23 C24 C28 0.5(4) . .
C22 C23 C24 S1 -178.7(2) . .
C23 C22 C30 C21 179.1(2) . 2_547
C23 C22 C30 C29 -2.0(4) . .
C23 C24 C27' C26' -175.9(7) . .
C23 C24 C28 C27 179.0(4) . .
C23 C24 C28 C29 -1.9(4) . .
C23 C24 C28 S1' 177.9(2) . .
C23 C24 S1 C26 179.0(7) . .
C24 C28 C29 C30 1.3(4) . .
C24 C28 S1' C26' -0.7(7) . .
C26 C27 C28 C24 2.8(9) . .
C26 C27 C28 C29 -176.4(8) . .
C26 C27 C28 S1' 8.1(17) . .
C27 C26 S1 C24 2.4(14) . .
C27 C28 C29 C30 -179.6(4) . .
C27 C28 S1' C26' -176(2) . .
C27' C24 C28 C27 -1.5(6) . .
C27' C24 C28 C29 177.7(4) . .
C27' C24 C28 S1' -2.6(5) . .
C27' C24 S1 C26 -179(2) . .
C27' C26' S1' C28 4.1(13) . .
C28 C24 C27' C26' 4.6(9) . .
C28 C24 S1 C26 -0.3(7) . .
C28 C29 C30 C21 179.5(2) . 2_547
C28 C29 C30 C22 0.7(4) . .
C29 C28 S1' C26' 179.0(7) . .
C30 C21 C22 C23 -179.1(2) 2_547 .
C30 C21 C22 C30 1.2(4) 2_547 .
C30 C22 C23 C24 1.4(4) . .
F1 C26 C27 C28 -178.0(13) . .
F1 C26 S1 C24 177.4(12) . .
F1' C26' C27' C24 -178.6(12) . .
F1' C26' S1' C28 177.6(12) . .
S1 C24 C27' C26' 5.6(16) . .
S1 C24 C28 C27 -1.7(5) . .
S1 C24 C28 C29 177.5(2) . .
S1 C24 C28 S1' -2.8(3) . .
S1 C26 C27 C28 -3.1(14) . .
S1' C26' C27' C24 -5.3(13) . .
S1' C28 C29 C30 -178.5(2) . .
