#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201837.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_7201837
loop_
_publ_author_name
'Chen, Jihua'
'Subramanian, Sankar'
'Parkin, Sean R.'
'Siegler, Maxime'
'Gallup, Kaitlin'
'Haughn, Chelsea'
'Martin, David C.'
'Anthony, John E.'
_publ_section_title
;
 The influence of side chains on the structures and properties of
 functionalized pentacenes
;
_journal_issue                   17
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1961
_journal_paper_doi               10.1039/b717082c
_journal_volume                  18
_journal_year                    2008
_chemical_formula_moiety         'C54 H74 Si2'
_chemical_formula_sum            'C54 H74 Si2'
_chemical_formula_weight         779.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.9194(4)
_cell_angle_beta                 93.8211(4)
_cell_angle_gamma                101.2905(4)
_cell_formula_units_Z            1
_cell_length_a                   8.8577(1)
_cell_length_b                   11.1290(1)
_cell_length_c                   12.5975(1)
_cell_measurement_reflns_used    5344
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1184.10(2)
_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, 1990)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10620
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.9733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         .323
_refine_diff_density_min         -.256
_refine_diff_density_rms         .042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5412
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0597P)²+0.3274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                4728
_reflns_number_total             5412
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b717082c.txt
_cod_data_source_block           k04197
_cod_original_cell_volume        1184.09(2)
_cod_database_code               7201837
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 1.05787(3) 0.73079(3) 0.35243(2) 0.01457(9) Uani 1 1 d . . .
C1 C 1.02247(12) 0.93825(10) 0.08603(8) 0.0166(2) Uani 1 1 d . . .
C2 C 0.91145(12) 0.87634(10) -0.00495(8) 0.0161(2) Uani 1 1 d . . .
C3 C 0.82294(12) 0.75415(10) -0.01343(9) 0.0181(2) Uani 1 1 d . . .
H3 H 0.8381 0.7120 0.0435 0.022 Uiso 1 1 calc R . .
C4 C 0.71457(12) 0.69373(10) -0.10214(9) 0.0180(2) Uani 1 1 d . . .
C5 C 0.62582(13) 0.56839(11) -0.11197(10) 0.0213(2) Uani 1 1 d . . .
H5 H 0.6406 0.5250 -0.0559 0.026 Uiso 1 1 calc R . .
C6 C 0.52098(13) 0.51110(11) -0.20048(10) 0.0231(2) Uani 1 1 d . . .
H6 H 0.4636 0.4281 -0.2057 0.028 Uiso 1 1 calc R . .
C7 C 0.49634(13) 0.57462(11) -0.28563(10) 0.0227(2) Uani 1 1 d . . .
H7 H 0.4223 0.5335 -0.3468 0.027 Uiso 1 1 calc R . .
C8 C 0.57751(13) 0.69301(11) -0.28005(9) 0.0204(2) Uani 1 1 d . . .
H8 H 0.5596 0.7339 -0.3374 0.024 Uiso 1 1 calc R . .
C9 C 0.69001(12) 0.75718(10) -0.18859(9) 0.0174(2) Uani 1 1 d . . .
C10 C 0.77589(12) 0.87766(10) -0.18124(9) 0.0170(2) Uani 1 1 d . . .
H10 H 0.7587 0.9196 -0.2380 0.020 Uiso 1 1 calc R . .
C11 C 0.88798(12) 0.93968(10) -0.09193(8) 0.0158(2) Uani 1 1 d . . .
C12 C 1.04269(12) 0.87636(10) 0.17309(9) 0.0183(2) Uani 1 1 d . . .
C13 C 1.05569(13) 0.82331(11) 0.24674(9) 0.0198(2) Uani 1 1 d . A .
C14 C 1.26577(12) 0.72463(10) 0.38799(9) 0.0186(2) Uani 1 1 d . A .
H14 H 1.3101 0.7038 0.3172 0.022 Uiso 1 1 calc R . .
C15 C 1.36086(14) 0.85369(12) 0.44964(11) 0.0291(3) Uani 1 1 d . . .
H15A H 1.3251 0.8762 0.5216 0.044 Uiso 1 1 calc R A .
H15B H 1.3476 0.9170 0.4081 0.044 Uiso 1 1 calc R . .
H15C H 1.4706 0.8503 0.4586 0.044 Uiso 1 1 calc R . .
C16 C 1.28656(16) 0.62225(13) 0.44898(11) 0.0322(3) Uani 1 1 d . . .
H16A H 1.3968 0.6209 0.4597 0.048 Uiso 1 1 calc R A .
H16B H 1.2291 0.5403 0.4062 0.048 Uiso 1 1 calc R . .
H16C H 1.2471 0.6400 0.5201 0.048 Uiso 1 1 calc R . .
C17 C 0.96968(13) 0.81251(11) 0.47108(9) 0.0202(2) Uani 1 1 d . A .
H17 H 1.0365 0.8986 0.4976 0.024 Uiso 1 1 calc R . .
C18 C 0.9686(2) 0.74804(19) 0.56651(13) 0.0549(5) Uani 1 1 d . . .
H18A H 0.9221 0.7942 0.6260 0.082 Uiso 1 1 calc R A .
H18B H 1.0751 0.7468 0.5921 0.082 Uiso 1 1 calc R . .
H18C H 0.9079 0.6616 0.5429 0.082 Uiso 1 1 calc R . .
C19 C 0.80731(15) 0.82927(14) 0.43807(12) 0.0339(3) Uani 1 1 d . . .
H19A H 0.7375 0.7466 0.4127 0.051 Uiso 1 1 calc R A .
H19B H 0.8110 0.8748 0.3792 0.051 Uiso 1 1 calc R . .
H19C H 0.7692 0.8772 0.5011 0.051 Uiso 1 1 calc R . .
C20 C 0.93478(13) 0.57219(11) 0.28971(9) 0.0212(2) Uani 0.8836(18) 1 d PD A 1
H20A H 0.9376 0.5177 0.3425 0.025 Uiso 0.8836(18) 1 calc PR A 1
H20B H 0.8263 0.5808 0.2768 0.025 Uiso 0.8836(18) 1 calc PR A 1
C21 C 0.98356(15) 0.50614(12) 0.18072(11) 0.0208(3) Uani 0.8836(18) 1 d PD A 1
H21A H 1.0009 0.5666 0.1328 0.025 Uiso 0.8836(18) 1 calc PR A 1
H21B H 1.0830 0.4816 0.1958 0.025 Uiso 0.8836(18) 1 calc PR A 1
C22 C 0.86327(16) 0.38897(12) 0.12023(11) 0.0204(3) Uani 0.8836(18) 1 d PD A 1
H22A H 0.7639 0.4137 0.1052 0.024 Uiso 0.8836(18) 1 calc PR A 1
H22B H 0.8982 0.3556 0.0491 0.024 Uiso 0.8836(18) 1 calc PR A 1
C23 C 0.83576(15) 0.28493(12) 0.18304(10) 0.0192(3) Uani 0.8836(18) 1 d PD A 1
H23A H 0.8020 0.3184 0.2545 0.023 Uiso 0.8836(18) 1 calc PR A 1
H23B H 0.9347 0.2592 0.1971 0.023 Uiso 0.8836(18) 1 calc PR A 1
C24 C 0.71452(14) 0.16982(11) 0.12284(10) 0.0192(3) Uani 0.8836(18) 1 d PD A 1
H24A H 0.7486 0.1365 0.0514 0.023 Uiso 0.8836(18) 1 calc PR A 1
H24B H 0.6159 0.1959 0.1085 0.023 Uiso 0.8836(18) 1 calc PR A 1
C25 C 0.68515(15) 0.06486(12) 0.18481(10) 0.0208(3) Uani 0.8836(18) 1 d PD A 1
H25A H 0.6481 0.0970 0.2554 0.025 Uiso 0.8836(18) 1 calc PR A 1
H25B H 0.7839 0.0396 0.2006 0.025 Uiso 0.8836(18) 1 calc PR A 1
C26 C 0.5657(2) -0.05063(19) 0.12100(14) 0.0219(3) Uani 0.8836(18) 1 d PD A 1
H26A H 0.4646 -0.0267 0.1109 0.026 Uiso 0.8836(18) 1 calc PR A 1
H26B H 0.5981 -0.0777 0.0477 0.026 Uiso 0.8836(18) 1 calc PR A 1
C27 C 0.54476(18) -0.16097(14) 0.17662(13) 0.0318(3) Uani 0.8836(18) 1 d PD A 1
H27A H 0.6427 -0.1887 0.1830 0.048 Uiso 0.8836(18) 1 calc PR A 1
H27B H 0.4645 -0.2304 0.1331 0.048 Uiso 0.8836(18) 1 calc PR A 1
H27C H 0.5136 -0.1348 0.2496 0.048 Uiso 0.8836(18) 1 calc PR A 1
C20' C 0.93478(13) 0.57219(11) 0.28971(9) 0.0212(2) Uani 0.1164(18) 1 d PD A 2
H20C H 0.8847 0.5383 0.3485 0.025 Uiso 0.1164(18) 1 calc PR A 2
H20D H 0.8513 0.5831 0.2386 0.025 Uiso 0.1164(18) 1 calc PR A 2
C21' C 1.0159(10) 0.4715(8) 0.2269(8) 0.016(2) Uiso 0.1164(18) 1 d PD A 2
H21C H 1.0970 0.4565 0.2775 0.020 Uiso 0.1164(18) 1 calc PR A 2
H21D H 1.0671 0.5038 0.1678 0.020 Uiso 0.1164(18) 1 calc PR A 2
C22' C 0.8999(12) 0.3450(10) 0.1766(8) 0.021(2) Uiso 0.1164(18) 1 d PD A 2
H22C H 0.9588 0.2779 0.1590 0.025 Uiso 0.1164(18) 1 calc PR A 2
H22D H 0.8314 0.3238 0.2321 0.025 Uiso 0.1164(18) 1 calc PR A 2
C23' C 0.8005(11) 0.3461(9) 0.0747(8) 0.019(2) Uiso 0.1164(18) 1 d PD A 2
H23C H 0.8672 0.3591 0.0162 0.023 Uiso 0.1164(18) 1 calc PR A 2
H23D H 0.7465 0.4167 0.0899 0.023 Uiso 0.1164(18) 1 calc PR A 2
C24' C 0.6801(10) 0.2211(8) 0.0359(7) 0.018(2) Uiso 0.1164(18) 1 d PD A 2
H24C H 0.7344 0.1505 0.0269 0.021 Uiso 0.1164(18) 1 calc PR A 2
H24D H 0.6095 0.2116 0.0928 0.021 Uiso 0.1164(18) 1 calc PR A 2
C25' C 0.5848(10) 0.2131(8) -0.0710(7) 0.018(2) Uiso 0.1164(18) 1 d PD A 2
H25C H 0.6557 0.2255 -0.1272 0.022 Uiso 0.1164(18) 1 calc PR A 2
H25D H 0.5280 0.2822 -0.0612 0.022 Uiso 0.1164(18) 1 calc PR A 2
C26' C 0.4666(19) 0.0857(15) -0.1127(14) 0.035(5) Uiso 0.1164(18) 1 d PD A 2
H26C H 0.5246 0.0175 -0.1250 0.042 Uiso 0.1164(18) 1 calc PR A 2
H26D H 0.3997 0.0718 -0.0545 0.042 Uiso 0.1164(18) 1 calc PR A 2
C27' C 0.3664(14) 0.0757(12) -0.2141(10) 0.038(3) Uiso 0.1164(18) 1 d PD A 2
H27D H 0.3041 0.1400 -0.2021 0.057 Uiso 0.1164(18) 1 calc PR A 2
H27E H 0.2976 -0.0079 -0.2347 0.057 Uiso 0.1164(18) 1 calc PR A 2
H27F H 0.4309 0.0882 -0.2728 0.057 Uiso 0.1164(18) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si .0817 .0704 '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
_geom_angle_publ_flag
C13 Si1 C20 105.95(5) . . ?
C13 Si1 C17 106.95(5) . . ?
C20 Si1 C17 110.83(5) . . ?
C13 Si1 C14 107.14(5) . . ?
C20 Si1 C14 112.36(5) . . ?
C17 Si1 C14 113.12(5) . . ?
C11 C1 C2 120.97(10) 2_775 . ?
C11 C1 C12 119.87(10) 2_775 . ?
C2 C1 C12 119.16(10) . . ?
C3 C2 C1 121.96(10) . . ?
C3 C2 C11 118.66(10) . . ?
C1 C2 C11 119.38(10) . . ?
C4 C3 C2 121.99(10) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 122.19(10) . . ?
C3 C4 C9 119.44(10) . . ?
C5 C4 C9 118.37(10) . . ?
C6 C5 C4 120.86(11) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.59(11) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 120.71(11) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.79(11) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 122.07(10) . . ?
C10 C9 C4 119.24(10) . . ?
C8 C9 C4 118.69(10) . . ?
C9 C10 C11 121.88(10) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C1 121.58(10) . 2_775 ?
C10 C11 C2 118.78(10) . . ?
C1 C11 C2 119.64(10) 2_775 . ?
C13 C12 C1 178.31(12) . . ?
C12 C13 Si1 174.26(10) . . ?
C16 C14 C15 111.10(10) . . ?
C16 C14 Si1 114.38(8) . . ?
C15 C14 Si1 111.34(8) . . ?
C16 C14 H14 106.5 . . ?
C15 C14 H14 106.5 . . ?
Si1 C14 H14 106.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 110.51(11) . . ?
C18 C17 Si1 112.66(9) . . ?
C19 C17 Si1 112.45(8) . . ?
C18 C17 H17 106.9 . . ?
C19 C17 H17 106.9 . . ?
Si1 C17 H17 106.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 Si1 114.65(8) . . ?
C21 C20 H20A 108.6 . . ?
Si1 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
Si1 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 113.31(10) . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C20 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 113.65(11) . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C24 113.16(11) . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 113.84(10) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 112.56(11) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C25 113.55(13) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C22' C21' H21C 109.2 . . ?
C22' C21' H21D 109.2 . . ?
H21C C21' H21D 107.9 . . ?
C23' C22' C21' 114.2(9) . . ?
C23' C22' H22C 108.7 . . ?
C21' C22' H22C 108.7 . . ?
C23' C22' H22D 108.7 . . ?
C21' C22' H22D 108.7 . . ?
H22C C22' H22D 107.6 . . ?
C22' C23' C24' 110.7(8) . . ?
C22' C23' H23C 109.5 . . ?
C24' C23' H23C 109.5 . . ?
C22' C23' H23D 109.5 . . ?
C24' C23' H23D 109.5 . . ?
H23C C23' H23D 108.1 . . ?
C25' C24' C23' 113.0(7) . . ?
C25' C24' H24C 109.0 . . ?
C23' C24' H24C 109.0 . . ?
C25' C24' H24D 109.0 . . ?
C23' C24' H24D 109.0 . . ?
H24C C24' H24D 107.8 . . ?
C24' C25' C26' 113.4(9) . . ?
C24' C25' H25C 108.9 . . ?
C26' C25' H25C 108.9 . . ?
C24' C25' H25D 108.9 . . ?
C26' C25' H25D 108.9 . . ?
H25C C25' H25D 107.7 . . ?
C27' C26' C25' 115.3(12) . . ?
C27' C26' H26C 108.4 . . ?
C25' C26' H26C 108.4 . . ?
C27' C26' H26D 108.4 . . ?
C25' C26' H26D 108.4 . . ?
H26C C26' H26D 107.5 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C13 1.8450(12) . ?
Si1 C20 1.8666(11) . ?
Si1 C17 1.8826(11) . ?
Si1 C14 1.8838(11) . ?
C1 C11 1.4174(15) 2_775 ?
C1 C2 1.4190(15) . ?
C1 C12 1.4295(14) . ?
C2 C3 1.4095(15) . ?
C2 C11 1.4446(14) . ?
C3 C4 1.3843(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.4372(15) . ?
C4 C9 1.4417(15) . ?
C5 C6 1.3596(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.4284(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.3572(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.4349(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.3874(15) . ?
C10 C11 1.4106(15) . ?
C10 H10 0.9500 . ?
C11 C1 1.4173(15) 2_775 ?
C12 C13 1.2088(16) . ?
C14 C16 1.5321(16) . ?
C14 C15 1.5343(16) . ?
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 . ?
C17 C18 1.5216(18) . ?
C17 C19 1.5277(17) . ?
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 . ?
C20 C21 1.5488(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5342(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.5230(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5235(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.5252(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.532(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.522(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C21' C22' 1.555(11) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' C23' 1.511(11) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' C24' 1.543(11) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.518(10) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26' 1.556(13) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' C27' 1.478(15) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C1 C2 C3 178.93(9) 2_775 . . . ?
C12 C1 C2 C3 -1.59(16) . . . . ?
C11 C1 C2 C11 -0.94(17) 2_775 . . . ?
C12 C1 C2 C11 178.54(9) . . . . ?
C1 C2 C3 C4 179.97(10) . . . . ?
C11 C2 C3 C4 -0.17(16) . . . . ?
C2 C3 C4 C5 178.99(10) . . . . ?
C2 C3 C4 C9 -0.36(16) . . . . ?
C3 C4 C5 C6 -179.51(11) . . . . ?
C9 C4 C5 C6 -0.15(16) . . . . ?
C4 C5 C6 C7 -0.23(17) . . . . ?
C5 C6 C7 C8 0.30(18) . . . . ?
C6 C7 C8 C9 0.03(17) . . . . ?
C7 C8 C9 C10 179.28(10) . . . . ?
C7 C8 C9 C4 -0.41(16) . . . . ?
C3 C4 C9 C10 0.14(15) . . . . ?
C5 C4 C9 C10 -179.23(10) . . . . ?
C3 C4 C9 C8 179.84(10) . . . . ?
C5 C4 C9 C8 0.46(15) . . . . ?
C8 C9 C10 C11 -179.06(10) . . . . ?
C4 C9 C10 C11 0.63(16) . . . . ?
C9 C10 C11 C1 178.70(9) . . . 2_775 ?
C9 C10 C11 C2 -1.15(16) . . . . ?
C3 C2 C11 C10 0.91(15) . . . . ?
C1 C2 C11 C10 -179.22(9) . . . . ?
C3 C2 C11 C1 -178.95(9) . . . 2_775 ?
C1 C2 C11 C1 0.92(17) . . . 2_775 ?
C13 Si1 C14 C16 -163.31(9) . . . . ?
C20 Si1 C14 C16 -47.34(10) . . . . ?
C17 Si1 C14 C16 79.08(10) . . . . ?
C13 Si1 C14 C15 69.72(9) . . . . ?
C20 Si1 C14 C15 -174.31(8) . . . . ?
C17 Si1 C14 C15 -47.90(10) . . . . ?
C13 Si1 C17 C18 -178.22(11) . . . . ?
C20 Si1 C17 C18 66.73(12) . . . . ?
C14 Si1 C17 C18 -60.49(12) . . . . ?
C13 Si1 C17 C19 56.10(10) . . . . ?
C20 Si1 C17 C19 -58.95(10) . . . . ?
C14 Si1 C17 C19 173.82(9) . . . . ?
C13 Si1 C20 C21 55.15(10) . . . . ?
C17 Si1 C20 C21 170.82(9) . . . . ?
C14 Si1 C20 C21 -61.54(10) . . . . ?
Si1 C20 C21 C22 -168.74(9) . . . . ?
C20 C21 C22 C23 -62.84(15) . . . . ?
C21 C22 C23 C24 179.21(10) . . . . ?
C22 C23 C24 C25 -179.81(10) . . . . ?
C23 C24 C25 C26 -178.63(12) . . . . ?
C24 C25 C26 C27 174.91(12) . . . . ?
C21' C22' C23' C24' -175.3(8) . . . . ?
C22' C23' C24' C25' -175.7(8) . . . . ?
C23' C24' C25' C26' 178.2(11) . . . . ?
C24' C25' C26' C27' 177.4(12) . . . . ?
