#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:36:45 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178787 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/41/4104166.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_4104166
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 H47 F5 S Si2'
_chemical_formula_sum            'C42 H47 F5 S Si2'
_chemical_formula_weight         735.04
_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                102.104(4)
_cell_angle_beta                 90.770(4)
_cell_angle_gamma                96.343(4)
_cell_formula_units_Z            1
_cell_length_a                   7.4762(5)
_cell_length_b                   8.0450(6)
_cell_length_c                   16.4300(11)
_cell_measurement_reflns_used    5779
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.80
_cell_measurement_theta_min      2.75
_cell_volume                     959.63(12)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2006)'
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'graded multilayer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0395
_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       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13340
_diffrn_reflns_theta_full        68.80
_diffrn_reflns_theta_max         68.80
_diffrn_reflns_theta_min         2.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs in APEX2 (BrukerAXS, 2006)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         3490
_refine_ls_number_restraints     1081
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0634
_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)+(0.0655P)²+1.4156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                2675
_reflns_number_total             3490
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja809659b_si_002.cif
_cod_data_source_block           x08063x
_cod_database_code               4104166
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 0.78908(12) 0.25665(15) 0.17205(6) 0.0527(3) Uani 1 1 d DU . .
C1 C 0.5602(3) 0.4441(4) 0.41884(16) 0.0288(6) Uani 1 1 d U . .
C2 C 0.6037(3) 0.6162(4) 0.46033(16) 0.0290(6) Uani 1 1 d U A .
C3 C 0.7033(3) 0.7349(3) 0.42146(14) 0.0329(6) Uani 1 1 d DU . .
H3 H 0.7439 0.7017 0.3665 0.040 Uiso 1 1 calc R A 1
C4 C 0.7388(3) 0.8976(3) 0.46524(14) 0.0315(8) Uani 0.50 1 d PRDU A 1
C5 C 0.8357(3) 1.0147(3) 0.42647(14) 0.0373(16) Uani 0.50 1 d PRDU A 1
C6 C 0.8773(3) 1.1838(3) 0.46861(14) 0.0347(13) Uani 0.50 1 d PRU A 1
C7 C 0.8221(3) 1.2357(3) 0.54952(14) 0.0353(13) Uani 0.50 1 d PRU A 1
C8 C 0.7252(3) 1.1185(3) 0.58829(14) 0.0376(16) Uani 0.50 1 d PRDU A 1
C9 C 0.6835(3) 0.9495(3) 0.54615(14) 0.0319(8) Uani 0.50 1 d PRDU A 1
F1 F 0.8927(4) 0.9657(5) 0.3502(2) 0.0422(8) Uani 0.50 1 d PU A 1
F2 F 0.9740(6) 1.2952(6) 0.4340(3) 0.0491(11) Uani 0.50 1 d PU A 1
F3 F 0.8598(5) 1.3983(4) 0.5867(3) 0.0497(10) Uani 0.50 1 d PU A 1
F4 F 0.6705(5) 1.1743(4) 0.6652(2) 0.0425(8) Uani 0.50 1 d PU A 1
C4' C 0.7409(12) 0.9049(12) 0.4643(8) 0.0315(8) Uani 0.276(3) 1 d PDU A 2
S5' S 0.8567(6) 1.0792(5) 0.4271(3) 0.0411(10) Uani 0.276(3) 1 d PDU A 2
C6' C 0.8305(17) 1.2126(13) 0.5188(7) 0.0357(18) Uani 0.276(3) 1 d PDU A 2
F6' F 0.9013(12) 1.3758(9) 0.5260(8) 0.0505(19) Uani 0.276(3) 1 d PDU A 2
C8' C 0.746(3) 1.162(2) 0.5899(11) 0.037(2) Uani 0.276(3) 1 d PDU A 2
H8' H 0.7315 1.2255 0.6446 0.044 Uiso 0.276(3) 1 calc PR A 2
C9' C 0.688(4) 0.972(2) 0.5496(11) 0.0319(8) Uani 0.276(3) 1 d PDU A 2
C4'' C 0.7548(17) 0.9094(15) 0.4541(12) 0.0315(8) Uani 0.224(3) 1 d PDU A 3
C5'' C 0.858(3) 1.043(2) 0.4130(12) 0.035(2) Uani 0.224(3) 1 d PDU A 3
H5'' H 0.9044 1.0350 0.3589 0.043 Uiso 0.224(3) 1 calc PR A 3
F6'' F 0.9429(15) 1.3422(13) 0.4812(9) 0.048(3) Uani 0.224(3) 1 d PDU A 3
C6'' C 0.8626(19) 1.1819(16) 0.4831(8) 0.036(2) Uani 0.224(3) 1 d PDU A 3
S8'' S 0.7677(9) 1.1760(8) 0.5766(4) 0.0418(13) Uani 0.224(3) 1 d PDU A 3
C9'' C 0.691(4) 0.953(2) 0.5394(13) 0.0319(8) Uani 0.224(3) 1 d PDU A 3
C10 C 0.5894(3) 0.8435(4) 0.58452(17) 0.0327(6) Uani 1 1 d DU . .
H10 H 0.5520 0.8823 0.6396 0.039 Uiso 1 1 calc R A 1
C11 C 0.5447(3) 0.6719(3) 0.54318(16) 0.0287(6) Uani 1 1 d U . .
C12 C 0.6269(4) 0.3872(4) 0.33802(17) 0.0340(6) Uani 1 1 d U . .
C13 C 0.6879(4) 0.3367(4) 0.27148(19) 0.0429(8) Uani 1 1 d U B .
C14 C 0.744(2) 0.0122(11) 0.1547(12) 0.104(2) Uani 0.708(6) 1 d PDU B 1
H14 H 0.8146 -0.0137 0.2017 0.125 Uiso 0.708(6) 1 calc PR B 1
C15 C 0.5653(14) -0.0585(12) 0.1667(6) 0.114(3) Uani 0.708(6) 1 d PDU B 1
H15A H 0.5545 -0.1833 0.1483 0.172 Uiso 0.708(6) 1 calc PR B 1
H15B H 0.4796 -0.0123 0.1342 0.172 Uiso 0.708(6) 1 calc PR B 1
H15C H 0.5389 -0.0285 0.2259 0.172 Uiso 0.708(6) 1 calc PR B 1
C16 C 0.8296(14) -0.0845(11) 0.0777(6) 0.109(3) Uani 0.708(6) 1 d PDU B 1
H16A H 0.8080 -0.2078 0.0755 0.163 Uiso 0.708(6) 1 calc PR B 1
H16B H 0.9595 -0.0486 0.0807 0.163 Uiso 0.708(6) 1 calc PR B 1
H16C H 0.7762 -0.0591 0.0275 0.163 Uiso 0.708(6) 1 calc PR B 1
C14' C 0.741(5) 0.0131(19) 0.144(3) 0.104(2) Uani 0.292(6) 1 d PDU B 2
H14' H 0.6629 -0.0192 0.0923 0.125 Uiso 0.292(6) 1 calc PR B 2
C15' C 0.663(3) -0.077(3) 0.2036(15) 0.107(5) Uani 0.292(6) 1 d PDU B 2
H15D H 0.5700 -0.0131 0.2328 0.161 Uiso 0.292(6) 1 calc PR B 2
H15E H 0.7565 -0.0876 0.2439 0.161 Uiso 0.292(6) 1 calc PR B 2
H15F H 0.6089 -0.1907 0.1749 0.161 Uiso 0.292(6) 1 calc PR B 2
C16' C 0.931(3) -0.042(3) 0.1220(15) 0.109(5) Uani 0.292(6) 1 d PDU B 2
H16D H 0.9668 -0.0097 0.0699 0.163 Uiso 0.292(6) 1 calc PR B 2
H16E H 0.9259 -0.1668 0.1152 0.163 Uiso 0.292(6) 1 calc PR B 2
H16F H 1.0181 0.0143 0.1668 0.163 Uiso 0.292(6) 1 calc PR B 2
C17 C 0.6868(9) 0.3639(9) 0.0925(4) 0.0631(17) Uani 0.708(6) 1 d PDU B 1
H17 H 0.7120 0.4914 0.1094 4.000 Uiso 0.708(6) 1 calc PR B 1
C18 C 0.4842(8) 0.3074(11) 0.0810(4) 0.081(2) Uani 0.708(6) 1 d PDU B 1
H18A H 0.4363 0.3477 0.0338 0.121 Uiso 0.708(6) 1 calc PR B 1
H18B H 0.4241 0.3560 0.1317 0.121 Uiso 0.708(6) 1 calc PR B 1
H18C H 0.4625 0.1822 0.0703 0.121 Uiso 0.708(6) 1 calc PR B 1
C19 C 0.7627(11) 0.2956(12) 0.0045(5) 0.071(2) Uani 0.708(6) 1 d PDU B 1
H19A H 0.7448 0.1702 -0.0087 0.107 Uiso 0.708(6) 1 calc PR B 1
H19B H 0.8916 0.3351 0.0050 0.107 Uiso 0.708(6) 1 calc PR B 1
H19C H 0.6990 0.3390 -0.0378 0.107 Uiso 0.708(6) 1 calc PR B 1
C17' C 0.659(2) 0.300(2) 0.0832(9) 0.0631(17) Uani 0.292(6) 1 d PDU B 2
H17' H 0.5743 0.1988 0.0555 4.000 Uiso 0.292(6) 1 calc PR B 2
C18' C 0.563(2) 0.452(2) 0.1173(10) 0.082(4) Uani 0.292(6) 1 d PDU B 2
H18D H 0.4969 0.4324 0.1662 0.123 Uiso 0.292(6) 1 calc PR B 2
H18E H 0.4776 0.4687 0.0746 0.123 Uiso 0.292(6) 1 calc PR B 2
H18F H 0.6502 0.5543 0.1332 0.123 Uiso 0.292(6) 1 calc PR B 2
C19' C 0.796(3) 0.364(2) 0.0192(13) 0.062(4) Uani 0.292(6) 1 d PDU B 2
H19D H 0.8852 0.2835 0.0050 0.093 Uiso 0.292(6) 1 calc PR B 2
H19E H 0.8575 0.4777 0.0450 0.093 Uiso 0.292(6) 1 calc PR B 2
H19F H 0.7292 0.3716 -0.0314 0.093 Uiso 0.292(6) 1 calc PR B 2
C20 C 1.0337(8) 0.3107(9) 0.1799(4) 0.0543(15) Uani 0.708(6) 1 d PDU B 1
H20 H 1.0858 0.2643 0.1252 4.000 Uiso 0.708(6) 1 calc PR B 1
C21 C 1.0674(9) 0.5093(11) 0.1991(4) 0.0672(17) Uani 0.708(6) 1 d PDU B 1
H21A H 1.0058 0.5556 0.2497 0.101 Uiso 0.708(6) 1 calc PR B 1
H21B H 1.0208 0.5519 0.1523 0.101 Uiso 0.708(6) 1 calc PR B 1
H21C H 1.1970 0.5458 0.2075 0.101 Uiso 0.708(6) 1 calc PR B 1
C22 C 1.1230(8) 0.2446(11) 0.2473(4) 0.0751(19) Uani 0.708(6) 1 d PDU B 1
H22A H 1.2505 0.2906 0.2535 0.113 Uiso 0.708(6) 1 calc PR B 1
H22B H 1.1124 0.1193 0.2324 0.113 Uiso 0.708(6) 1 calc PR B 1
H22C H 1.0642 0.2808 0.3000 0.113 Uiso 0.708(6) 1 calc PR B 1
C20' C 1.0284(17) 0.388(2) 0.1870(10) 0.056(3) Uani 0.292(6) 1 d PDU B 2
H20' H 1.0964 0.3460 0.1361 4.000 Uiso 0.292(6) 1 calc PR B 2
C21' C 1.029(3) 0.595(2) 0.1969(12) 0.071(4) Uani 0.292(6) 1 d PDU B 2
H21D H 0.9642 0.6180 0.1488 0.107 Uiso 0.292(6) 1 calc PR B 2
H21E H 1.1532 0.6498 0.1997 0.107 Uiso 0.292(6) 1 calc PR B 2
H21F H 0.9689 0.6418 0.2480 0.107 Uiso 0.292(6) 1 calc PR B 2
C22' C 1.143(2) 0.373(3) 0.2621(10) 0.078(4) Uani 0.292(6) 1 d PDU B 2
H22D H 1.1613 0.2534 0.2587 0.117 Uiso 0.292(6) 1 calc PR B 2
H22E H 1.0817 0.4157 0.3133 0.117 Uiso 0.292(6) 1 calc PR B 2
H22F H 1.2601 0.4419 0.2625 0.117 Uiso 0.292(6) 1 calc PR 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_
_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
C20 Si1 C13 110.8(2) .
C20 Si1 C17' 119.5(6) .
C13 Si1 C17' 111.4(5) .
C20 Si1 C17 110.1(3) .
C13 Si1 C17 106.5(2) .
C20 Si1 C14' 107.4(11) .
C13 Si1 C14' 109.1(9) .
C17' Si1 C14' 97.3(17) .
C17 Si1 C14' 112.9(16) .
C20 Si1 C14 106.7(6) .
C13 Si1 C14 104.8(4) .
C17' Si1 C14 101.9(9) .
C17 Si1 C14 117.7(7) .
C13 Si1 C20' 102.0(5) .
C17' Si1 C20' 111.6(8) .
C17 Si1 C20' 99.0(5) .
C14' Si1 C20' 125.5(11) .
C14 Si1 C20' 124.9(7) .
C11 C1 C2 120.8(2) 2_666
C11 C1 C12 119.9(3) 2_666
C2 C1 C12 119.3(3) .
C3 C2 C1 121.1(2) .
C3 C2 C11 119.4(2) .
C1 C2 C11 119.5(2) .
C4 C3 C2 117.48(15) .
C4' C3 C2 119.2(6) .
C4'' C3 C2 127.7(9) .
C4 C3 H3 121.3 .
C4' C3 H3 119.5 .
C4'' C3 H3 111.1 .
C2 C3 H3 121.3 .
C3 C4 C5 117.4 .
C3 C4 C9 122.6 .
C5 C4 C9 120.0 .
F1 C5 C4 120.49(18) .
F1 C5 C6 119.49(17) .
C4 C5 C6 120.0 .
F2 C6 C7 119.1(3) .
F2 C6 C5 120.9(3) .
C7 C6 C5 120.0 .
F3 C7 C6 118.3(2) .
F3 C7 C8 121.7(2) .
C6 C7 C8 120.0 .
F4 C8 C9 121.74(17) .
F4 C8 C7 118.23(17) .
C9 C8 C7 120.0 .
C10 C9 C8 118.09(16) .
C10 C9 C4 121.90(16) .
C8 C9 C4 120.0 .
C3 C4' C9' 124.9(11) .
C3 C4' S5' 127.5(10) .
C9' C4' S5' 107.5(7) .
C6' S5' C4' 90.4(5) .
F6' C6' C8' 118.8(11) .
F6' C6' S5' 116.2(9) .
C8' C6' S5' 124.9(10) .
C6' C8' C9' 98.1(11) .
C6' C8' H8' 130.9 .
C9' C8' H8' 130.9 .
C10 C9' C4' 112.1(12) .
C10 C9' C8' 129.0(12) .
C4' C9' C8' 118.9(10) .
C3 C4'' C9'' 108.8(15) .
C3 C4'' C5'' 129.1(15) .
C9'' C4'' C5'' 122.2(11) .
C6'' C5'' C4'' 96.2(12) .
C6'' C5'' H5'' 131.9 .
C4'' C5'' H5'' 131.9 .
F6'' C6'' C5'' 122.1(13) .
F6'' C6'' S8'' 111.6(10) .
C5'' C6'' S8'' 126.3(11) .
C6'' S8'' C9'' 89.8(6) .
C10 C9'' C4'' 128.1(14) .
C10 C9'' S8'' 126.4(12) .
C4'' C9'' S8'' 105.5(8) .
C9 C10 C11 119.3(3) .
C11 C10 C9' 125.0(7) .
C11 C10 C9'' 116.7(8) .
C9 C10 H10 120.4 .
C11 C10 H10 120.4 .
C9' C10 H10 114.6 .
C9'' C10 H10 122.9 .
C1 C11 C10 121.0(2) 2_666
C1 C11 C2 119.7(2) 2_666
C10 C11 C2 119.3(2) .
C13 C12 C1 177.5(3) .
C12 C13 Si1 177.6(3) .
C15 C14 C16 113.9(12) .
C15 C14 Si1 117.1(8) .
C16 C14 Si1 114.4(7) .
C15 C14 H14 102.9 .
C16 C14 H14 102.9 .
Si1 C14 H14 102.9 .
C15' C14' C16' 110(3) .
C15' C14' Si1 120(2) .
C16' C14' Si1 102.5(16) .
C15' C14' H14' 107.9 .
C16' C14' H14' 107.9 .
Si1 C14' H14' 107.9 .
C14' C15' H15D 109.5 .
C14' C15' H15E 109.5 .
H15D C15' H15E 109.5 .
C14' C15' H15F 109.5 .
H15D C15' H15F 109.5 .
H15E C15' H15F 109.5 .
C14' C16' H16D 109.5 .
C14' C16' H16E 109.5 .
H16D C16' H16E 109.5 .
C14' C16' H16F 109.5 .
H16D C16' H16F 109.5 .
H16E C16' H16F 109.5 .
C18 C17 C19 104.1(6) .
C18 C17 Si1 110.0(5) .
C19 C17 Si1 109.3(5) .
C18 C17 H17 111.1 .
C19 C17 H17 111.1 .
Si1 C17 H17 111.1 .
C18' C17' C19' 104.6(14) .
C18' C17' Si1 106.7(11) .
C19' C17' Si1 109.3(13) .
C18' C17' H17' 112.0 .
C19' C17' H17' 112.0 .
Si1 C17' H17' 112.0 .
C17' C18' H18D 109.5 .
C17' C18' H18E 109.5 .
H18D C18' H18E 109.5 .
C17' C18' H18F 109.5 .
H18D C18' H18F 109.5 .
H18E C18' H18F 109.5 .
C17' C19' H19D 109.5 .
C17' C19' H19E 109.5 .
H19D C19' H19E 109.5 .
C17' C19' H19F 109.5 .
H19D C19' H19F 109.5 .
H19E C19' H19F 109.5 .
C22 C20 C21 109.4(6) .
C22 C20 Si1 113.4(5) .
C21 C20 Si1 106.0(4) .
C22 C20 H20 109.3 .
C21 C20 H20 109.3 .
Si1 C20 H20 109.3 .
C22' C20' C21' 103.3(13) .
C22' C20' Si1 116.6(12) .
C21' C20' Si1 114.8(10) .
C22' C20' H20' 107.2 .
C21' C20' H20' 107.2 .
Si1 C20' H20' 107.2 .
C20' C21' H21D 109.5 .
C20' C21' H21E 109.5 .
H21D C21' H21E 109.5 .
C20' C21' H21F 109.5 .
H21D C21' H21F 109.5 .
H21E C21' H21F 109.5 .
C20' C22' H22D 109.5 .
C20' C22' H22E 109.5 .
H22D C22' H22E 109.5 .
C20' C22' H22F 109.5 .
H22D C22' H22F 109.5 .
H22E C22' H22F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C20 1.829(6) .
Si1 C13 1.832(3) .
Si1 C17' 1.857(13) .
Si1 C17 1.905(6) .
Si1 C14' 1.908(15) .
Si1 C14 1.918(8) .
Si1 C20' 1.959(13) .
C1 C11 1.404(4) 2_666
C1 C2 1.410(4) .
C1 C12 1.427(4) .
C2 C3 1.409(4) .
C2 C11 1.433(4) .
C3 C4 1.3506 .
C3 C4' 1.397(11) .
C3 C4'' 1.403(12) .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 C9 1.3900 .
C5 F1 1.323(4) .
C5 C6 1.3900 .
C6 F2 1.315(4) .
C6 C7 1.3900 .
C7 F3 1.320(4) .
C7 C8 1.3900 .
C8 F4 1.336(4) .
C8 C9 1.3900 .
C9 C10 1.313(4) .
C4' C9' 1.470(12) .
C4' S5' 1.787(11) .
S5' C6' 1.683(10) .
C6' F6' 1.340(10) .
C6' C8' 1.447(14) .
C8' C9' 1.541(15) .
C8' H8' 0.9500 .
C9' C10 1.427(11) .
C4'' C9'' 1.471(13) .
C4'' C5'' 1.528(16) .
C5'' C6'' 1.426(14) .
C5'' H5'' 0.9500 .
F6'' C6'' 1.368(12) .
C6'' S8'' 1.708(12) .
S8'' C9'' 1.795(13) .
C9'' C10 1.430(12) .
C10 C11 1.406(4) .
C10 H10 0.9500 .
C11 C1 1.404(4) 2_666
C12 C13 1.198(4) .
C14 C15 1.425(14) .
C14 C16 1.528(12) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C14' C15' 1.43(2) .
C14' C16' 1.55(2) .
C14' H14' 1.0000 .
C15' H15D 0.9800 .
C15' H15E 0.9800 .
C15' H15F 0.9800 .
C16' H16D 0.9800 .
C16' H16E 0.9800 .
C16' H16F 0.9800 .
C17 C18 1.530(9) .
C17 C19 1.573(8) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C17' C18' 1.498(16) .
C17' C19' 1.599(17) .
C17' H17' 1.0000 .
C18' H18D 0.9800 .
C18' H18E 0.9800 .
C18' H18F 0.9800 .
C19' H19D 0.9800 .
C19' H19E 0.9800 .
C19' H19F 0.9800 .
C20 C22 1.504(8) .
C20 C21 1.553(9) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C20' C22' 1.524(16) .
C20' C21' 1.644(17) .
C20' H20' 1.0000 .
C21' H21D 0.9800 .
C21' H21E 0.9800 .
C21' H21F 0.9800 .
C22' H22D 0.9800 .
C22' H22E 0.9800 .
C22' H22F 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
C11 C1 C2 C3 -177.7(2) 2_666 .
C12 C1 C2 C3 3.6(4) . .
C11 C1 C2 C11 1.8(4) 2_666 .
C12 C1 C2 C11 -176.8(2) . .
C1 C2 C3 C4 179.69(17) . .
C11 C2 C3 C4 0.2(3) . .
C1 C2 C3 C4' 178.9(4) . .
C11 C2 C3 C4' -0.6(5) . .
C1 C2 C3 C4'' 179.2(6) . .
C11 C2 C3 C4'' -0.3(6) . .
C4' C3 C4 C5 -21(11) . .
C4'' C3 C4 C5 -2(2) . .
C2 C3 C4 C5 -179.44(15) . .
C4' C3 C4 C9 160(11) . .
C4'' C3 C4 C9 179(2) . .
C2 C3 C4 C9 1.00(15) . .
C3 C4 C5 F1 -1.2(2) . .
C9 C4 C5 F1 178.3(2) . .
C3 C4 C5 C6 -179.6 . .
C9 C4 C5 C6 0.0 . .
F1 C5 C6 F2 -0.7(3) . .
C4 C5 C6 F2 177.7(2) . .
F1 C5 C6 C7 -178.36(19) . .
C4 C5 C6 C7 0.0 . .
F2 C6 C7 F3 4.1(3) . .
C5 C6 C7 F3 -178.2(2) . .
F2 C6 C7 C8 -177.7(2) . .
C5 C6 C7 C8 0.0 . .
F3 C7 C8 F4 -0.2(3) . .
C6 C7 C8 F4 -178.28(19) . .
F3 C7 C8 C9 178.1(2) . .
C6 C7 C8 C9 0.0 . .
F4 C8 C9 C10 -0.7(2) . .
C7 C8 C9 C10 -178.96(16) . .
F4 C8 C9 C4 178.2(2) . .
C7 C8 C9 C4 0.0 . .
C3 C4 C9 C10 -1.53(17) . .
C5 C4 C9 C10 178.92(17) . .
C3 C4 C9 C8 179.5 . .
C5 C4 C9 C8 0.0 . .
C4 C3 C4' C9' -20(11) . .
C4'' C3 C4' C9' -177(4) . .
C2 C3 C4' C9' 1.5(15) . .
C4 C3 C4' S5' 161(11) . .
C4'' C3 C4' S5' 4(4) . .
C2 C3 C4' S5' -177.6(4) . .
C3 C4' S5' C6' 179.9(7) . .
C9' C4' S5' C6' 0.7(13) . .
C4' S5' C6' F6' 179.2(10) . .
C4' S5' C6' C8' 2.3(16) . .
F6' C6' C8' C9' 179.2(15) . .
S5' C6' C8' C9' -4(2) . .
C3 C4' C9' C10 -1(3) . .
S5' C4' C9' C10 178.4(15) . .
C3 C4' C9' C8' 177.4(15) . .
S5' C4' C9' C8' -3(2) . .
C6' C8' C9' C10 -178(2) . .
C6' C8' C9' C4' 4(3) . .
C4 C3 C4'' C9'' -1(3) . .
C4' C3 C4'' C9'' 3(4) . .
C2 C3 C4'' C9'' 1.3(16) . .
C4 C3 C4'' C5'' 179(3) . .
C4' C3 C4'' C5'' -177(4) . .
C2 C3 C4'' C5'' -178.3(10) . .
C3 C4'' C5'' C6'' -178.4(11) . .
C9'' C4'' C5'' C6'' 2(2) . .
C4'' C5'' C6'' F6'' -179.8(13) . .
C4'' C5'' C6'' S8'' -1.7(19) . .
F6'' C6'' S8'' C9'' 179.1(16) . .
C5'' C6'' S8'' C9'' 1(2) . .
C3 C4'' C9'' C10 -1(3) . .
C5'' C4'' C9'' C10 178(2) . .
C3 C4'' C9'' S8'' 178.6(13) . .
C5'' C4'' C9'' S8'' -2(2) . .
C6'' S8'' C9'' C10 -179(3) . .
C6'' S8'' C9'' C4'' 0.5(19) . .
C8 C9 C10 C11 179.70(17) . .
C4 C9 C10 C11 0.8(3) . .
C8 C9 C10 C9' 10(12) . .
C4 C9 C10 C9' -169(12) . .
C4' C9' C10 C9 10(10) . .
C8' C9' C10 C9 -168(14) . .
C4' C9' C10 C11 -1(3) . .
C8' C9' C10 C11 -178.8(19) . .
C4' C9' C10 C9'' 5(17) . .
C8' C9' C10 C9'' -173(21) . .
C4'' C9'' C10 C11 0(4) . .
S8'' C9'' C10 C11 -179.6(18) . .
C4'' C9'' C10 C9' -175(21) . .
S8'' C9'' C10 C9' 5(16) . .
C9 C10 C11 C1 -178.1(2) . 2_666
C9' C10 C11 C1 -176.9(15) . 2_666
C9'' C10 C11 C1 -177.8(17) . 2_666
C9 C10 C11 C2 0.4(4) . .
C9' C10 C11 C2 1.6(15) . .
C9'' C10 C11 C2 0.8(17) . .
C3 C2 C11 C1 177.7(2) . 2_666
C1 C2 C11 C1 -1.8(4) . 2_666
C3 C2 C11 C10 -0.9(4) . .
C1 C2 C11 C10 179.6(2) . .
C20 Si1 C14 C15 165.1(13) . .
C13 Si1 C14 C15 47.5(16) . .
C17' Si1 C14 C15 -68.8(16) . .
C17 Si1 C14 C15 -70.6(15) . .
C14' Si1 C14 C15 -97(16) . .
C20' Si1 C14 C15 164.0(13) . .
C20 Si1 C14 C16 -57.9(15) . .
C13 Si1 C14 C16 -175.5(12) . .
C17' Si1 C14 C16 68.3(15) . .
C17 Si1 C14 C16 66.4(14) . .
C14' Si1 C14 C16 40(13) . .
C20' Si1 C14 C16 -59.0(18) . .
C20 Si1 C14' C15' 111(3) . .
C13 Si1 C14' C15' -9(3) . .
C17' Si1 C14' C15' -124(3) . .
C17 Si1 C14' C15' -127(3) . .
C14 Si1 C14' C15' 28(12) . .
C20' Si1 C14' C15' 112(2) . .
C20 Si1 C14' C16' -11(3) . .
C13 Si1 C14' C16' -130.9(19) . .
C17' Si1 C14' C16' 113(2) . .
C17 Si1 C14' C16' 111(2) . .
C14 Si1 C14' C16' -95(16) . .
C20' Si1 C14' C16' -10(3) . .
C20 Si1 C17 C18 175.6(5) . .
C13 Si1 C17 C18 -64.2(5) . .
C17' Si1 C17 C18 46(2) . .
C14' Si1 C17 C18 55.5(9) . .
C14 Si1 C17 C18 53.0(6) . .
C20' Si1 C17 C18 -169.6(7) . .
C20 Si1 C17 C19 61.8(6) . .
C13 Si1 C17 C19 -177.9(5) . .
C17' Si1 C17 C19 -67(2) . .
C14' Si1 C17 C19 -58.2(9) . .
C14 Si1 C17 C19 -60.7(7) . .
C20' Si1 C17 C19 76.7(7) . .
C20 Si1 C17' C18' -106.2(12) . .
C13 Si1 C17' C18' 25.1(14) . .
C17 Si1 C17' C18' -49(2) . .
C14' Si1 C17' C18' 139.0(14) . .
C14 Si1 C17' C18' 136.5(12) . .
C20' Si1 C17' C18' -88.1(14) . .
C20 Si1 C17' C19' 6.3(14) . .
C13 Si1 C17' C19' 137.7(10) . .
C17 Si1 C17' C19' 63(2) . .
C14' Si1 C17' C19' -108.5(13) . .
C14 Si1 C17' C19' -111.0(12) . .
C20' Si1 C17' C19' 24.4(14) . .
C13 Si1 C20 C22 57.0(6) . .
C17' Si1 C20 C22 -171.4(8) . .
C17 Si1 C20 C22 174.5(5) . .
C14' Si1 C20 C22 -62.1(15) . .
C14 Si1 C20 C22 -56.7(8) . .
C20' Si1 C20 C22 120(2) . .
C13 Si1 C20 C21 -63.1(5) . .
C17' Si1 C20 C21 68.5(8) . .
C17 Si1 C20 C21 54.4(5) . .
C14' Si1 C20 C21 177.8(14) . .
C14 Si1 C20 C21 -176.7(7) . .
C20' Si1 C20 C21 0.3(18) . .
C20 Si1 C20' C22' -64.8(19) . .
C13 Si1 C20' C22' 56.4(13) . .
C17' Si1 C20' C22' 175.5(12) . .
C17 Si1 C20' C22' 165.5(12) . .
C14' Si1 C20' C22' -68(2) . .
C14 Si1 C20' C22' -61.4(16) . .
C20 Si1 C20' C21' 174(3) . .
C13 Si1 C20' C21' -64.6(12) . .
C17' Si1 C20' C21' 54.5(14) . .
C17 Si1 C20' C21' 44.5(12) . .
C14' Si1 C20' C21' 171.2(19) . .
C14 Si1 C20' C21' 177.6(11) . .
