#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/34/7203400.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_7203400
loop_
_publ_author_name
'Kamtekar, Kiran T.'
'Wang, Changsheng'
'Bettington, Sylvia'
'Batsanov, Andrei S.'
'Perepichka, Igor F.'
'Bryce, Martin R.'
'Ahn, Jin H.'
'Rabinal, Mohammad'
'Petty, Michael C.'
_publ_section_title
;
 New electroluminescent bipolar compounds for balanced charge-transport
 and tuneable colour in organic light emitting diodes:
 triphenylamine?oxadiazole?fluorene triad molecules
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3823
_journal_paper_doi               10.1039/b604543j
_journal_volume                  16
_journal_year                    2006
_chemical_formula_moiety         'C46 H58 N2 O Si'
_chemical_formula_sum            'C46 H58 N2 O Si'
_chemical_formula_weight         683.03
_chemical_melting_point          417.6(4)
_chemical_name_common
;
2-(4-tert-Butylphenyl)-5-(4-(9,9-dihexyl-2-(trimethylsilyl)-
fluoren-7-yl)phenyl)-1,3,4-oxadiazole
;
_chemical_name_systematic
; 2-(4-tert-Butylphenyl)-5-{4-[9,9-dihexyl-2-(trimethylsilyl)-fluoren-7-
yl]phenyl}-1,3,4-oxadiazole
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.32(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.695(2)
_cell_length_b                   13.3300(14)
_cell_length_c                   41.182(5)
_cell_measurement_reflns_used    848
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      19.24
_cell_measurement_theta_min      10.25
_cell_volume                     8044.0(17)
_computing_cell_refinement       'SMART version 5.625 (Bruker, 2001)'
_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL version 6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 6K CCD area detector'
_diffrn_measurement_method       '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  0.0778
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            34477
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0447
_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)+(0.0566P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                4312
_reflns_number_total             7093
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b604543j.txt
_cod_data_source_block           (12)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8044(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7203400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Si Si -0.08774(5) 0.27706(5) 0.532489(16) 0.03373(19) Uani 1 1 d . . .
O O 0.74757(10) 0.55596(10) 0.75457(3) 0.0278(4) Uani 1 1 d . . .
N1 N 0.71142(13) 0.71245(14) 0.74123(4) 0.0332(5) Uani 1 1 d . . .
N2 N 0.79884(13) 0.71200(14) 0.75792(4) 0.0336(5) Uani 1 1 d . . .
C1 C 0.05794(15) 0.38443(17) 0.56743(5) 0.0302(5) Uani 1 1 d . . .
H1 H 0.0508 0.4325 0.5504 0.036 Uiso 1 1 d R . .
C2 C 0.00149(15) 0.29937(16) 0.56657(5) 0.0298(5) Uani 1 1 d . . .
C3 C 0.01473(15) 0.23046(17) 0.59211(5) 0.0315(6) Uani 1 1 d . . .
H3 H -0.0228 0.1724 0.5919 0.038 Uiso 1 1 d R . .
C4 C 0.08005(15) 0.24347(16) 0.61760(5) 0.0294(5) Uani 1 1 d . . .
H4 H 0.0874 0.1953 0.6346 0.035 Uiso 1 1 d R . .
C5 C 0.24846(15) 0.31975(16) 0.66934(5) 0.0288(5) Uani 1 1 d . . .
H5 H 0.2241 0.2597 0.6776 0.035 Uiso 1 1 d R . .
C6 C 0.32198(15) 0.36677(16) 0.68573(5) 0.0290(5) Uani 1 1 d . . .
H6 H 0.3479 0.3383 0.7055 0.035 Uiso 1 1 d R . .
C7 C 0.35939(15) 0.45469(16) 0.67418(5) 0.0259(5) Uani 1 1 d . . .
C8 C 0.31935(15) 0.49774(16) 0.64564(5) 0.0273(5) Uani 1 1 d . . .
H8 H 0.3426 0.5588 0.6378 0.033 Uiso 1 1 d R . .
C9 C 0.19484(15) 0.48245(15) 0.59692(5) 0.0258(5) Uani 1 1 d . . .
C10 C 0.12384(15) 0.39913(16) 0.59276(5) 0.0267(5) Uani 1 1 d . . .
C11 C 0.13524(15) 0.32869(16) 0.61789(5) 0.0264(5) Uani 1 1 d . . .
C12 C 0.21082(15) 0.36188(16) 0.64056(5) 0.0254(5) Uani 1 1 d . . .
C13 C 0.24605(15) 0.45149(15) 0.62895(5) 0.0252(5) Uani 1 1 d . . .
C14 C 0.15223(15) 0.58803(16) 0.59846(5) 0.0279(5) Uani 1 1 d . . .
H14A H 0.2021 0.6370 0.6033 0.036 Uiso 1 1 d R . .
H14B H 0.1232 0.6045 0.5766 0.036 Uiso 1 1 d R . .
C15 C 0.08148(16) 0.60263(17) 0.62335(6) 0.0336(6) Uani 1 1 d . . .
H15A H 0.0360 0.5478 0.6210 0.044 Uiso 1 1 d R . .
H15B H 0.1121 0.5986 0.6456 0.044 Uiso 1 1 d R . .
C16 C 0.03233(16) 0.70318(17) 0.61924(6) 0.0365(6) Uani 1 1 d . . .
H16A H 0.0114 0.7118 0.5960 0.047 Uiso 1 1 d R . .
H16B H -0.0225 0.7015 0.6318 0.047 Uiso 1 1 d R . .
C17 C 0.08959(17) 0.79330(18) 0.63008(6) 0.0414(6) Uani 1 1 d . . .
H17A H 0.1500 0.7877 0.6211 0.054 Uiso 1 1 d R . .
H17B H 0.0995 0.7925 0.6541 0.054 Uiso 1 1 d R . .
C18 C 0.04635(18) 0.89360(19) 0.61944(6) 0.0459(7) Uani 1 1 d . . .
H18A H -0.0194 0.8920 0.6232 0.060 Uiso 1 1 d R . .
H18B H 0.0750 0.9478 0.6331 0.060 Uiso 1 1 d R . .
C19 C 0.0566(2) 0.9174(2) 0.58419(7) 0.0663(9) Uani 1 1 d . . .
H19A H 0.1212 0.9277 0.5808 0.082(6) Uiso 1 1 d R . .
H19B H 0.0222 0.9784 0.5781 0.082(6) Uiso 1 1 d R . .
H19C H 0.0329 0.8614 0.5706 0.082(6) Uiso 1 1 d R . .
C20 C 0.25755(16) 0.48123(16) 0.56839(5) 0.0305(6) Uani 1 1 d . . .
H20A H 0.2220 0.5060 0.5486 0.040 Uiso 1 1 d R . .
H20B H 0.3082 0.5291 0.5734 0.040 Uiso 1 1 d R . .
C21 C 0.29832(17) 0.38003(17) 0.56060(5) 0.0352(6) Uani 1 1 d . . .
H21A H 0.2503 0.3280 0.5612 0.046 Uiso 1 1 d R . .
H21B H 0.3470 0.3634 0.5777 0.046 Uiso 1 1 d R . .
C22 C 0.33822(17) 0.37678(18) 0.52746(5) 0.0377(6) Uani 1 1 d . . .
H22A H 0.3861 0.4289 0.5270 0.049 Uiso 1 1 d R . .
H22B H 0.3680 0.3109 0.5250 0.049 Uiso 1 1 d R . .
C23 C 0.26960(18) 0.39289(19) 0.49838(5) 0.0423(6) Uani 1 1 d . . .
H23A H 0.2192 0.3441 0.4997 0.055 Uiso 1 1 d R . .
H23B H 0.2433 0.4610 0.4999 0.055 Uiso 1 1 d R . .
C24 C 0.3088(2) 0.3819(2) 0.46550(6) 0.0495(7) Uani 1 1 d . . .
H24A H 0.3585 0.4315 0.4640 0.064 Uiso 1 1 d R . .
H24B H 0.3358 0.3142 0.4641 0.064 Uiso 1 1 d R . .
C25 C 0.2395(2) 0.3967(2) 0.43682(6) 0.0589(9) Uani 1 1 d . . .
H25A H 0.1875 0.3517 0.4389 0.064(5) Uiso 1 1 d R . .
H25B H 0.2678 0.3816 0.4166 0.064(5) Uiso 1 1 d R . .
H25C H 0.2182 0.4664 0.4363 0.064(5) Uiso 1 1 d R . .
C26 C 0.44242(15) 0.49946(17) 0.69139(5) 0.0273(5) Uani 1 1 d . . .
C27 C 0.45611(16) 0.60284(17) 0.69388(5) 0.0315(6) Uani 1 1 d . . .
H27 H 0.4111 0.6472 0.6844 0.038 Uiso 1 1 d R . .
C28 C 0.53411(16) 0.64151(17) 0.70995(5) 0.0337(6) Uani 1 1 d . . .
H28 H 0.5419 0.7121 0.7116 0.040 Uiso 1 1 d R . .
C29 C 0.60161(15) 0.57796(17) 0.72381(5) 0.0271(5) Uani 1 1 d . . .
C30 C 0.58923(15) 0.47464(16) 0.72122(5) 0.0289(6) Uani 1 1 d . . .
H30 H 0.6346 0.4302 0.7305 0.035 Uiso 1 1 d R . .
C31 C 0.51109(15) 0.43708(17) 0.70524(5) 0.0310(6) Uani 1 1 d . . .
H31 H 0.5036 0.3664 0.7036 0.037 Uiso 1 1 d R . .
C32 C 0.68464(15) 0.62014(16) 0.73971(5) 0.0268(5) Uani 1 1 d . . .
C33 C 0.81720(15) 0.61935(16) 0.76513(5) 0.0278(5) Uani 1 1 d . . .
C34 C 0.89916(15) 0.57687(16) 0.78184(5) 0.0269(5) Uani 1 1 d . . .
C35 C 0.97420(16) 0.63790(17) 0.78922(5) 0.0316(6) Uani 1 1 d . . .
H35 H 0.9715 0.7068 0.7833 0.038 Uiso 1 1 d R . .
C36 C 1.05261(16) 0.60024(17) 0.80506(5) 0.0309(6) Uani 1 1 d . . .
H36 H 1.1032 0.6437 0.8098 0.037 Uiso 1 1 d R . .
C37 C 1.05973(15) 0.49965(17) 0.81438(5) 0.0270(5) Uani 1 1 d . . .
C38 C 0.98314(15) 0.43923(17) 0.80681(5) 0.0312(6) Uani 1 1 d . . .
H38 H 0.9854 0.3706 0.8130 0.037 Uiso 1 1 d R . .
C39 C 0.90440(16) 0.47614(16) 0.79066(5) 0.0302(6) Uani 1 1 d . . .
H39 H 0.8540 0.4329 0.7856 0.036 Uiso 1 1 d R . .
C40 C 1.14626(15) 0.45373(17) 0.83100(5) 0.0326(6) Uani 1 1 d . . .
C41 C 1.18377(16) 0.37645(18) 0.80782(6) 0.0388(6) Uani 1 1 d . . .
H41A H 1.1384 0.3234 0.8032 0.048(4) Uiso 1 1 d R . .
H41B H 1.2400 0.3470 0.8180 0.048(4) Uiso 1 1 d R . .
H41C H 1.1969 0.4095 0.7874 0.048(4) Uiso 1 1 d R . .
C42 C 1.12520(17) 0.4017(2) 0.86269(6) 0.0505(8) Uani 1 1 d . . .
H42A H 1.1022 0.4511 0.8777 0.059(5) Uiso 1 1 d R . .
H42B H 1.1810 0.3709 0.8727 0.059(5) Uiso 1 1 d R . .
H42C H 1.0789 0.3497 0.8580 0.059(5) Uiso 1 1 d R . .
C43 C 1.22023(16) 0.53328(19) 0.83914(6) 0.0421(7) Uani 1 1 d . . .
H43A H 1.2370 0.5651 0.8190 0.045(4) Uiso 1 1 d R . .
H43B H 1.2741 0.5013 0.8501 0.045(4) Uiso 1 1 d R . .
H43C H 1.1967 0.5842 0.8535 0.045(4) Uiso 1 1 d R . .
C44 C -0.07470(18) 0.14845(19) 0.51604(6) 0.0466(7) Uani 1 1 d . . .
H44A H -0.0186 0.1448 0.5046 0.069(5) Uiso 1 1 d R . .
H44B H -0.1272 0.1327 0.5008 0.069(5) Uiso 1 1 d R . .
H44C H -0.0714 0.1000 0.5340 0.069(5) Uiso 1 1 d R . .
C45 C -0.07550(19) 0.3708(2) 0.49986(6) 0.0517(8) Uani 1 1 d . . .
H45A H -0.0808 0.4385 0.5088 0.076(5) Uiso 1 1 d R . .
H45B H -0.1236 0.3605 0.4824 0.076(5) Uiso 1 1 d R . .
H45C H -0.0156 0.3631 0.4911 0.076(5) Uiso 1 1 d R . .
C46 C -0.20238(17) 0.2887(2) 0.54869(6) 0.0485(7) Uani 1 1 d . . .
H46A H -0.2055 0.2446 0.5676 0.081(6) Uiso 1 1 d R . .
H46B H -0.2495 0.2692 0.5318 0.081(6) Uiso 1 1 d R . .
H46C H -0.2123 0.3583 0.5552 0.081(6) Uiso 1 1 d 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 1.00 0.0650
1.00 1.00 -1.00 0.0650
1.00 -1.00 0.00 0.0700
-1.00 1.00 0.00 0.0700
0.00 0.00 1.00 0.0150
0.00 0.00 -1.00 0.0150
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
C45 Si C44 109.84(13) . . ?
C45 Si C46 110.06(13) . . ?
C44 Si C46 109.13(12) . . ?
C45 Si C2 109.62(11) . . ?
C44 Si C2 109.54(11) . . ?
C46 Si C2 108.64(11) . . ?
C32 O C33 102.66(16) . . ?
C32 N1 N2 106.40(17) . . ?
C33 N2 N1 106.41(18) . . ?
C10 C1 C2 120.8(2) . . ?
C3 C2 C1 117.6(2) . . ?
C3 C2 Si 120.63(17) . . ?
C1 C2 Si 121.80(16) . . ?
C4 C3 C2 122.6(2) . . ?
C3 C4 C11 118.7(2) . . ?
C6 C5 C12 118.7(2) . . ?
C5 C6 C7 122.0(2) . . ?
C6 C7 C8 118.7(2) . . ?
C6 C7 C26 120.33(19) . . ?
C8 C7 C26 120.9(2) . . ?
C13 C8 C7 120.0(2) . . ?
C10 C9 C13 100.89(16) . . ?
C10 C9 C14 113.11(18) . . ?
C13 C9 C14 112.73(17) . . ?
C10 C9 C20 110.41(17) . . ?
C13 C9 C20 111.76(18) . . ?
C14 C9 C20 107.90(17) . . ?
C1 C10 C11 120.1(2) . . ?
C1 C10 C9 128.49(19) . . ?
C11 C10 C9 111.30(18) . . ?
C4 C11 C10 120.2(2) . . ?
C4 C11 C12 131.6(2) . . ?
C10 C11 C12 108.16(19) . . ?
C5 C12 C13 120.2(2) . . ?
C5 C12 C11 131.0(2) . . ?
C13 C12 C11 108.80(18) . . ?
C8 C13 C12 120.42(19) . . ?
C8 C13 C9 128.8(2) . . ?
C12 C13 C9 110.79(18) . . ?
C15 C14 C9 116.27(18) . . ?
C16 C15 C14 112.21(19) . . ?
C17 C16 C15 114.6(2) . . ?
C16 C17 C18 113.5(2) . . ?
C19 C18 C17 113.0(2) . . ?
C21 C20 C9 115.87(18) . . ?
C20 C21 C22 113.45(19) . . ?
C23 C22 C21 115.0(2) . . ?
C24 C23 C22 114.5(2) . . ?
C25 C24 C23 113.9(2) . . ?
C27 C26 C31 117.6(2) . . ?
C27 C26 C7 122.63(19) . . ?
C31 C26 C7 119.8(2) . . ?
C28 C27 C26 120.9(2) . . ?
C27 C28 C29 120.6(2) . . ?
C30 C29 C28 119.0(2) . . ?
C30 C29 C32 121.2(2) . . ?
C28 C29 C32 119.8(2) . . ?
C31 C30 C29 119.8(2) . . ?
C30 C31 C26 122.1(2) . . ?
N1 C32 O 112.34(19) . . ?
N1 C32 C29 129.2(2) . . ?
O C32 C29 118.38(19) . . ?
N2 C33 O 112.18(19) . . ?
N2 C33 C34 129.1(2) . . ?
O C33 C34 118.73(19) . . ?
C35 C34 C39 118.8(2) . . ?
C35 C34 C33 119.4(2) . . ?
C39 C34 C33 121.8(2) . . ?
C36 C35 C34 120.9(2) . . ?
C35 C36 C37 121.6(2) . . ?
C36 C37 C38 116.7(2) . . ?
C36 C37 C40 123.4(2) . . ?
C38 C37 C40 119.9(2) . . ?
C39 C38 C37 122.2(2) . . ?
C38 C39 C34 119.8(2) . . ?
C37 C40 C42 110.44(19) . . ?
C37 C40 C41 108.44(18) . . ?
C42 C40 C41 109.3(2) . . ?
C37 C40 C43 111.88(19) . . ?
C42 C40 C43 108.19(19) . . ?
C41 C40 C43 108.50(19) . . ?
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
Si C45 1.854(3) . ?
Si C44 1.859(3) . ?
Si C46 1.865(3) . ?
Si C2 1.871(2) . ?
O C32 1.370(2) . ?
O C33 1.372(3) . ?
N1 C32 1.292(3) . ?
N1 N2 1.411(2) . ?
N2 C33 1.294(3) . ?
C1 C10 1.383(3) . ?
C1 C2 1.404(3) . ?
C2 C3 1.399(3) . ?
C3 C4 1.379(3) . ?
C4 C11 1.395(3) . ?
C5 C6 1.381(3) . ?
C5 C12 1.388(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.398(3) . ?
C7 C26 1.489(3) . ?
C8 C13 1.379(3) . ?
C9 C10 1.525(3) . ?
C9 C13 1.525(3) . ?
C9 C14 1.544(3) . ?
C9 C20 1.547(3) . ?
C10 C11 1.398(3) . ?
C11 C12 1.465(3) . ?
C12 C13 1.400(3) . ?
C14 C15 1.526(3) . ?
C15 C16 1.526(3) . ?
C16 C17 1.515(3) . ?
C17 C18 1.530(3) . ?
C18 C19 1.504(4) . ?
C20 C21 1.520(3) . ?
C21 C22 1.526(3) . ?
C22 C23 1.522(3) . ?
C23 C24 1.518(3) . ?
C24 C25 1.513(3) . ?
C26 C27 1.395(3) . ?
C26 C31 1.396(3) . ?
C27 C28 1.380(3) . ?
C28 C29 1.393(3) . ?
C29 C30 1.392(3) . ?
C29 C32 1.454(3) . ?
C30 C31 1.374(3) . ?
C33 C34 1.456(3) . ?
C34 C35 1.386(3) . ?
C34 C39 1.392(3) . ?
C35 C36 1.375(3) . ?
C36 C37 1.396(3) . ?
C37 C38 1.400(3) . ?
C37 C40 1.526(3) . ?
C38 C39 1.381(3) . ?
C40 C42 1.530(3) . ?
C40 C41 1.535(3) . ?
C40 C43 1.537(3) . ?
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
C45 Si C2 C1 8.2(2) . . . . ?
C8 C7 C26 C27 37.7(3) . . . . ?
C28 C29 C32 N1 -6.1(4) . . . . ?
N2 C33 C34 C35 -6.7(4) . . . . ?
C36 C37 C40 C43 5.6(3) . . . . ?
C19 C18 C17 C16 -77.7(3) . . . . ?
C18 C17 C16 C15 168.2(2) . . . . ?
C17 C16 C15 C14 -72.7(3) . . . . ?
C16 C15 C14 C9 -170.61(19) . . . . ?
C15 C14 C9 C20 175.08(18) . . . . ?
C14 C9 C20 C21 -173.81(19) . . . . ?
C9 C20 C21 C22 164.89(19) . . . . ?
C20 C21 C22 C23 -63.1(3) . . . . ?
C21 C22 C23 C24 -175.7(2) . . . . ?
C22 C23 C24 C25 179.2(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21143222
