#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:21:45 +0200 (mar 06 de oct de 2020) $
#$Revision: 257805 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/93/7059354.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_7059354
loop_
_publ_author_name
'Cao, Ruiqi'
'Ai, Liqing'
'Yang, Hongxia'
'Li, Shuhong'
'Xu, Caihong'
_publ_section_title
;
 Aggregation-tuned dual emission of silole derivatives: synthesis, crystal
 structure, and photophysical properties
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5049
_journal_page_last               5055
_journal_paper_doi               10.1039/D0NJ00341G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C47 H34 Si'
_chemical_formula_sum            'C47 H34 Si'
_chemical_formula_weight         626.83
_chemical_name_systematic
(E)-1-methyl-2,3,4,5-tetraphenyl-1-(2-(pyren-1-yl)vinyl-1H-silole
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2019-08-09 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                97.171(2)
_cell_angle_beta                 103.230(3)
_cell_angle_gamma                111.096(3)
_cell_formula_units_Z            2
_cell_length_a                   10.390(3)
_cell_length_b                   11.261(3)
_cell_length_c                   16.275(4)
_cell_measurement_reflns_used    5480
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4823
_cell_measurement_theta_min      1.3202
_cell_volume                     1683.8(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution
;
'SHELXS (Sheldrick, 2013)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0323
_diffrn_orient_matrix_UB_12      -0.0193
_diffrn_orient_matrix_UB_13      -0.1012
_diffrn_orient_matrix_UB_21      -0.0937
_diffrn_orient_matrix_UB_22      0.0225
_diffrn_orient_matrix_UB_23      -0.0163
_diffrn_orient_matrix_UB_31      0.0036
_diffrn_orient_matrix_UB_32      0.0561
_diffrn_orient_matrix_UB_33      -0.0323
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22311
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.550
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0376P)²+0.6731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6894
_reflns_number_total             7700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00341g2.cif
_cod_data_source_block           sa3526
_cod_depositor_comments
;Adding full bibliography for 7059352--7059354.cif.

 Adding full bibliography for 7059352--7059354.cif.
;
_cod_original_cell_volume        1683.8(7)
_cod_database_code               7059354
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_diffrn_number_total             7709
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33),
 C34(H34), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.37118(5) 0.46105(4) 0.20562(3) 0.02616(11) Uani 1 1 d . . . . .
C1 C 0.30102(18) 0.47685(16) 0.09285(10) 0.0299(3) Uani 1 1 d . . . . .
C2 C 0.32246(17) 0.60399(16) 0.09681(10) 0.0283(3) Uani 1 1 d . . . . .
C3 C 0.37851(17) 0.69034(15) 0.18691(10) 0.0265(3) Uani 1 1 d . . . . .
C4 C 0.41195(17) 0.63464(15) 0.25391(10) 0.0261(3) Uani 1 1 d . . . . .
C5 C 0.25761(19) 0.37070(16) 0.01586(10) 0.0333(4) Uani 1 1 d . . . . .
C6 C 0.1772(3) 0.2432(2) 0.01868(14) 0.0637(7) Uani 1 1 d . . . . .
H6 H 0.1455 0.2281 0.0669 0.076 Uiso 1 1 calc R . . . .
C7 C 0.1432(3) 0.1379(2) -0.04861(16) 0.0811(10) Uani 1 1 d . . . . .
H7 H 0.0894 0.0535 -0.0451 0.097 Uiso 1 1 calc R . . . .
C8 C 0.1889(3) 0.1582(2) -0.12040(13) 0.0576(6) Uani 1 1 d . . . . .
H8 H 0.1665 0.0878 -0.1655 0.069 Uiso 1 1 calc R . . . .
C9 C 0.2678(2) 0.28310(19) -0.12490(12) 0.0435(5) Uani 1 1 d . . . . .
H9 H 0.2984 0.2973 -0.1736 0.052 Uiso 1 1 calc R . . . .
C10 C 0.3024(2) 0.38822(18) -0.05788(11) 0.0361(4) Uani 1 1 d . . . . .
H10 H 0.3566 0.4721 -0.0621 0.043 Uiso 1 1 calc R . . . .
C11 C 0.29750(18) 0.66366(16) 0.02088(10) 0.0305(4) Uani 1 1 d . . . . .
C12 C 0.1619(2) 0.6199(2) -0.03854(12) 0.0447(5) Uani 1 1 d . . . . .
H12 H 0.0854 0.5498 -0.0328 0.054 Uiso 1 1 calc R . . . .
C13 C 0.1394(3) 0.6804(3) -0.10684(13) 0.0562(6) Uani 1 1 d . . . . .
H13 H 0.0475 0.6517 -0.1456 0.067 Uiso 1 1 calc R . . . .
C14 C 0.2516(3) 0.7820(2) -0.11741(13) 0.0535(6) Uani 1 1 d . . . . .
H14 H 0.2360 0.8219 -0.1632 0.064 Uiso 1 1 calc R . . . .
C15 C 0.3866(3) 0.82453(19) -0.06041(12) 0.0464(5) Uani 1 1 d . . . . .
H15 H 0.4632 0.8924 -0.0681 0.056 Uiso 1 1 calc R . . . .
C16 C 0.4098(2) 0.76692(17) 0.00894(11) 0.0360(4) Uani 1 1 d . . . . .
H16 H 0.5017 0.7978 0.0480 0.043 Uiso 1 1 calc R . . . .
C17 C 0.3919(2) 0.82816(16) 0.19863(11) 0.0322(4) Uani 1 1 d . . . . .
C18 C 0.2746(2) 0.8575(2) 0.16407(12) 0.0438(5) Uani 1 1 d . . . . .
H18 H 0.1874 0.7913 0.1300 0.053 Uiso 1 1 calc R . . . .
C19 C 0.2884(3) 0.9866(3) 0.18077(15) 0.0616(7) Uani 1 1 d . . . . .
H19 H 0.2099 1.0063 0.1580 0.074 Uiso 1 1 calc R . . . .
C20 C 0.4167(4) 1.0849(2) 0.23043(17) 0.0702(8) Uani 1 1 d . . . . .
H20 H 0.4243 1.1705 0.2420 0.084 Uiso 1 1 calc R . . . .
C21 C 0.5340(3) 1.0575(2) 0.26314(15) 0.0605(7) Uani 1 1 d . . . . .
H21 H 0.6215 1.1246 0.2959 0.073 Uiso 1 1 calc R . . . .
C22 C 0.5217(2) 0.92949(17) 0.24731(13) 0.0435(5) Uani 1 1 d . . . . .
H22 H 0.6015 0.9113 0.2696 0.052 Uiso 1 1 calc R . . . .
C23 C 0.45516(17) 0.68960(15) 0.34819(10) 0.0261(3) Uani 1 1 d . . . . .
C24 C 0.40255(19) 0.77433(17) 0.38541(11) 0.0331(4) Uani 1 1 d . . . . .
H24 H 0.3436 0.8044 0.3496 0.040 Uiso 1 1 calc R . . . .
C25 C 0.4366(2) 0.81423(17) 0.47440(12) 0.0387(4) Uani 1 1 d . . . . .
H25 H 0.4004 0.8706 0.4977 0.046 Uiso 1 1 calc R . . . .
C26 C 0.5236(2) 0.77107(18) 0.52875(11) 0.0400(4) Uani 1 1 d . . . . .
H26 H 0.5466 0.7984 0.5886 0.048 Uiso 1 1 calc R . . . .
C27 C 0.5762(2) 0.6870(2) 0.49387(11) 0.0423(4) Uani 1 1 d . . . . .
H27 H 0.6347 0.6572 0.5303 0.051 Uiso 1 1 calc R . . . .
C28 C 0.5423(2) 0.64671(18) 0.40471(11) 0.0366(4) Uani 1 1 d . . . . .
H28 H 0.5785 0.5898 0.3821 0.044 Uiso 1 1 calc R . . . .
C29 C 0.5312(2) 0.42037(17) 0.21271(12) 0.0367(4) Uani 1 1 d . . . . .
H29A H 0.5060 0.3445 0.1682 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.5618 0.4029 0.2685 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.6083 0.4927 0.2051 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.24325(18) 0.34655(16) 0.25136(10) 0.0303(3) Uani 1 1 d . . . . .
H30 H 0.2237 0.2581 0.2356 0.036 Uiso 1 1 calc R . . . .
C31 C 0.17760(17) 0.38172(16) 0.30490(10) 0.0299(3) Uani 1 1 d . . . . .
H31 H 0.1908 0.4690 0.3163 0.036 Uiso 1 1 calc R . . . .
C32 C 0.08555(17) 0.29418(16) 0.34779(10) 0.0296(3) Uani 1 1 d . . . . .
C33 C 0.00435(19) 0.16236(18) 0.30680(11) 0.0367(4) Uani 1 1 d . . . . .
H33 H 0.0044 0.1324 0.2509 0.044 Uiso 1 1 calc R . . . .
C34 C -0.0760(2) 0.07540(19) 0.34706(12) 0.0410(4) Uani 1 1 d . . . . .
H34 H -0.1301 -0.0113 0.3175 0.049 Uiso 1 1 calc R . . . .
C35 C -0.07707(19) 0.11578(18) 0.43119(12) 0.0372(4) Uani 1 1 d . . . . .
C36 C -0.1548(2) 0.0263(2) 0.47606(14) 0.0470(5) Uani 1 1 d . . . . .
H36 H -0.2113 -0.0604 0.4472 0.056 Uiso 1 1 calc R . . . .
C37 C -0.1471(2) 0.0661(2) 0.55916(14) 0.0491(5) Uani 1 1 d . . . . .
H37 H -0.1976 0.0059 0.5868 0.059 Uiso 1 1 calc R . . . .
C38 C -0.0636(2) 0.1981(2) 0.60580(12) 0.0432(5) Uani 1 1 d . . . . .
C39 C -0.0533(2) 0.2412(3) 0.69246(13) 0.0541(6) Uani 1 1 d . . . . .
H39 H -0.0985 0.1814 0.7221 0.065 Uiso 1 1 calc R . . . .
C40 C 0.0228(2) 0.3711(3) 0.73451(13) 0.0569(6) Uani 1 1 d . . . . .
H40 H 0.0263 0.3980 0.7917 0.068 Uiso 1 1 calc R . . . .
C41 C 0.0939(2) 0.4618(2) 0.69278(12) 0.0479(5) Uani 1 1 d . . . . .
H41 H 0.1439 0.5491 0.7219 0.058 Uiso 1 1 calc R . . . .
C42 C 0.09117(18) 0.42314(19) 0.60710(11) 0.0370(4) Uani 1 1 d . . . . .
C43 C 0.16857(19) 0.51225(19) 0.56233(11) 0.0372(4) Uani 1 1 d . . . . .
H43 H 0.2214 0.5996 0.5908 0.045 Uiso 1 1 calc R . . . .
C44 C 0.16700(18) 0.47316(17) 0.48017(11) 0.0326(4) Uani 1 1 d . . . . .
H44 H 0.2201 0.5337 0.4537 0.039 Uiso 1 1 calc R . . . .
C45 C 0.08486(17) 0.33976(17) 0.43260(10) 0.0295(3) Uani 1 1 d . . . . .
C46 C 0.01074(18) 0.29080(19) 0.56252(11) 0.0344(4) Uani 1 1 d . . . . .
C47 C 0.00492(17) 0.24868(17) 0.47470(11) 0.0314(4) Uani 1 1 d . . . . .
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'
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
C4 Si1 C1 92.92(7) . . ?
C29 Si1 C1 108.82(8) . . ?
C29 Si1 C4 115.47(8) . . ?
C30 Si1 C1 117.96(8) . . ?
C30 Si1 C4 111.25(7) . . ?
C30 Si1 C29 109.77(8) . . ?
C2 C1 Si1 107.57(12) . . ?
C2 C1 C5 128.92(15) . . ?
C5 C1 Si1 122.58(12) . . ?
C1 C2 C3 115.57(14) . . ?
C1 C2 C11 125.80(15) . . ?
C11 C2 C3 118.63(14) . . ?
C4 C3 C2 116.60(14) . . ?
C4 C3 C17 123.66(14) . . ?
C17 C3 C2 119.73(13) . . ?
C3 C4 Si1 107.00(11) . . ?
C3 C4 C23 128.94(14) . . ?
C23 C4 Si1 123.67(11) . . ?
C6 C5 C1 118.85(15) . . ?
C6 C5 C10 116.93(16) . . ?
C10 C5 C1 123.99(15) . . ?
C7 C6 C5 121.69(19) . . ?
C8 C7 C6 120.1(2) . . ?
C9 C8 C7 119.34(19) . . ?
C8 C9 C10 120.76(18) . . ?
C9 C10 C5 121.20(17) . . ?
C12 C11 C2 121.24(16) . . ?
C12 C11 C16 118.09(16) . . ?
C16 C11 C2 120.65(15) . . ?
C11 C12 C13 120.42(19) . . ?
C14 C13 C12 120.5(2) . . ?
C15 C14 C13 119.81(18) . . ?
C14 C15 C16 120.25(19) . . ?
C15 C16 C11 120.92(18) . . ?
C18 C17 C3 121.13(17) . . ?
C22 C17 C3 120.03(16) . . ?
C22 C17 C18 118.80(17) . . ?
C17 C18 C19 119.7(2) . . ?
C20 C19 C18 120.6(2) . . ?
C19 C20 C21 120.3(2) . . ?
C20 C21 C22 119.8(2) . . ?
C21 C22 C17 120.9(2) . . ?
C24 C23 C4 123.51(15) . . ?
C28 C23 C4 119.16(14) . . ?
C28 C23 C24 117.07(15) . . ?
C25 C24 C23 121.30(16) . . ?
C26 C25 C24 120.45(17) . . ?
C25 C26 C27 119.49(16) . . ?
C26 C27 C28 120.23(17) . . ?
C27 C28 C23 121.47(16) . . ?
C31 C30 Si1 124.70(13) . . ?
C30 C31 C32 125.53(16) . . ?
C33 C32 C31 120.00(15) . . ?
C33 C32 C45 119.09(15) . . ?
C45 C32 C31 120.79(15) . . ?
C34 C33 C32 121.77(16) . . ?
C33 C34 C35 120.91(17) . . ?
C34 C35 C36 122.13(18) . . ?
C34 C35 C47 118.66(16) . . ?
C47 C35 C36 119.18(17) . . ?
C37 C36 C35 121.0(2) . . ?
C36 C37 C38 121.58(18) . . ?
C37 C38 C46 119.05(17) . . ?
C39 C38 C37 122.47(19) . . ?
C39 C38 C46 118.5(2) . . ?
C40 C39 C38 121.0(2) . . ?
C39 C40 C41 120.85(19) . . ?
C40 C41 C42 120.5(2) . . ?
C41 C42 C43 122.59(19) . . ?
C41 C42 C46 119.27(18) . . ?
C46 C42 C43 118.13(16) . . ?
C44 C43 C42 121.96(17) . . ?
C43 C44 C45 121.33(16) . . ?
C32 C45 C44 122.84(15) . . ?
C32 C45 C47 118.83(15) . . ?
C47 C45 C44 118.26(15) . . ?
C38 C46 C47 119.59(18) . . ?
C42 C46 C38 119.87(17) . . ?
C42 C46 C47 120.54(16) . . ?
C35 C47 C45 120.70(15) . . ?
C35 C47 C46 119.53(15) . . ?
C45 C47 C46 119.75(16) . . ?
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 C1 1.8691(17) . ?
Si1 C4 1.8671(16) . ?
Si1 C29 1.8603(18) . ?
Si1 C30 1.8552(17) . ?
C1 C2 1.358(2) . ?
C1 C5 1.477(2) . ?
C2 C3 1.510(2) . ?
C2 C11 1.494(2) . ?
C3 C4 1.363(2) . ?
C3 C17 1.491(2) . ?
C4 C23 1.479(2) . ?
C5 C6 1.390(3) . ?
C5 C10 1.395(2) . ?
C6 C7 1.388(3) . ?
C7 C8 1.373(3) . ?
C8 C9 1.371(3) . ?
C9 C10 1.383(2) . ?
C11 C12 1.386(2) . ?
C11 C16 1.391(2) . ?
C12 C13 1.392(3) . ?
C13 C14 1.371(3) . ?
C14 C15 1.366(3) . ?
C15 C16 1.387(2) . ?
C17 C18 1.390(3) . ?
C17 C22 1.387(3) . ?
C18 C19 1.394(3) . ?
C19 C20 1.370(4) . ?
C20 C21 1.370(4) . ?
C21 C22 1.385(3) . ?
C23 C24 1.399(2) . ?
C23 C28 1.394(2) . ?
C24 C25 1.383(2) . ?
C25 C26 1.376(3) . ?
C26 C27 1.378(3) . ?
C27 C28 1.386(2) . ?
C30 C31 1.327(2) . ?
C31 C32 1.474(2) . ?
C32 C33 1.398(2) . ?
C32 C45 1.414(2) . ?
C33 C34 1.381(2) . ?
C34 C35 1.392(3) . ?
C35 C36 1.438(2) . ?
C35 C47 1.417(3) . ?
C36 C37 1.345(3) . ?
C37 C38 1.424(3) . ?
C38 C39 1.400(3) . ?
C38 C46 1.427(3) . ?
C39 C40 1.380(3) . ?
C40 C41 1.382(3) . ?
C41 C42 1.399(2) . ?
C42 C43 1.433(3) . ?
C42 C46 1.415(3) . ?
C43 C44 1.349(2) . ?
C44 C45 1.438(2) . ?
C45 C47 1.426(2) . ?
C46 C47 1.429(2) . ?
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
Si1 C1 C2 C3 -6.21(18) . . . . ?
Si1 C1 C2 C11 172.88(13) . . . . ?
Si1 C1 C5 C6 43.0(2) . . . . ?
Si1 C1 C5 C10 -131.32(16) . . . . ?
Si1 C4 C23 C24 -137.98(14) . . . . ?
Si1 C4 C23 C28 35.8(2) . . . . ?
Si1 C30 C31 C32 -174.44(12) . . . . ?
C1 Si1 C4 C3 -2.37(12) . . . . ?
C1 Si1 C4 C23 171.04(13) . . . . ?
C1 Si1 C30 C31 -99.32(16) . . . . ?
C1 C2 C3 C4 4.9(2) . . . . ?
C1 C2 C3 C17 -174.02(15) . . . . ?
C1 C2 C11 C12 60.7(2) . . . . ?
C1 C2 C11 C16 -120.68(19) . . . . ?
C1 C5 C6 C7 -174.6(2) . . . . ?
C1 C5 C10 C9 174.56(18) . . . . ?
C2 C1 C5 C6 -149.5(2) . . . . ?
C2 C1 C5 C10 36.2(3) . . . . ?
C2 C3 C4 Si1 -0.63(17) . . . . ?
C2 C3 C4 C23 -173.58(15) . . . . ?
C2 C3 C17 C18 54.7(2) . . . . ?
C2 C3 C17 C22 -127.66(17) . . . . ?
C2 C11 C12 C13 177.26(18) . . . . ?
C2 C11 C16 C15 -178.63(16) . . . . ?
C3 C2 C11 C12 -120.26(18) . . . . ?
C3 C2 C11 C16 58.4(2) . . . . ?
C3 C4 C23 C24 33.9(3) . . . . ?
C3 C4 C23 C28 -152.27(18) . . . . ?
C3 C17 C18 C19 176.03(16) . . . . ?
C3 C17 C22 C21 -176.25(16) . . . . ?
C4 Si1 C1 C2 4.95(13) . . . . ?
C4 Si1 C1 C5 174.82(14) . . . . ?
C4 Si1 C30 C31 6.25(18) . . . . ?
C4 C3 C17 C18 -124.13(18) . . . . ?
C4 C3 C17 C22 53.5(2) . . . . ?
C4 C23 C24 C25 174.37(16) . . . . ?
C4 C23 C28 C27 -174.69(17) . . . . ?
C5 C1 C2 C3 -175.22(16) . . . . ?
C5 C1 C2 C11 3.9(3) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C6 C5 C10 C9 0.1(3) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C8 C9 C10 C5 -0.4(3) . . . . ?
C10 C5 C6 C7 0.1(4) . . . . ?
C11 C2 C3 C4 -174.30(14) . . . . ?
C11 C2 C3 C17 6.8(2) . . . . ?
C11 C12 C13 C14 1.5(3) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C14 C15 C16 C11 1.3(3) . . . . ?
C16 C11 C12 C13 -1.4(3) . . . . ?
C17 C3 C4 Si1 178.20(13) . . . . ?
C17 C3 C4 C23 5.3(3) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C17 C22 C21 1.5(3) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C19 C20 C21 C22 -1.3(3) . . . . ?
C20 C21 C22 C17 0.0(3) . . . . ?
C22 C17 C18 C19 -1.7(3) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C24 C23 C28 C27 -0.5(3) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C27 C28 C23 0.1(3) . . . . ?
C28 C23 C24 C25 0.4(3) . . . . ?
C29 Si1 C1 C2 -113.24(13) . . . . ?
C29 Si1 C1 C5 56.63(16) . . . . ?
C29 Si1 C4 C3 110.10(12) . . . . ?
C29 Si1 C4 C23 -76.50(15) . . . . ?
C29 Si1 C30 C31 135.31(15) . . . . ?
C30 Si1 C1 C2 120.93(12) . . . . ?
C30 Si1 C1 C5 -69.21(16) . . . . ?
C30 Si1 C4 C3 -123.94(12) . . . . ?
C30 Si1 C4 C23 49.47(15) . . . . ?
C30 C31 C32 C33 -31.2(3) . . . . ?
C30 C31 C32 C45 144.84(17) . . . . ?
C31 C32 C33 C34 175.81(17) . . . . ?
C31 C32 C45 C44 2.9(2) . . . . ?
C31 C32 C45 C47 -174.05(14) . . . . ?
C32 C33 C34 C35 -1.1(3) . . . . ?
C32 C45 C47 C35 -2.5(2) . . . . ?
C32 C45 C47 C46 175.71(14) . . . . ?
C33 C32 C45 C44 178.95(16) . . . . ?
C33 C32 C45 C47 2.0(2) . . . . ?
C33 C34 C35 C36 -177.33(18) . . . . ?
C33 C34 C35 C47 0.7(3) . . . . ?
C34 C35 C36 C37 175.91(19) . . . . ?
C34 C35 C47 C45 1.1(3) . . . . ?
C34 C35 C47 C46 -177.05(16) . . . . ?
C35 C36 C37 C38 0.8(3) . . . . ?
C36 C35 C47 C45 179.17(16) . . . . ?
C36 C35 C47 C46 1.0(3) . . . . ?
C36 C37 C38 C39 -179.5(2) . . . . ?
C36 C37 C38 C46 1.6(3) . . . . ?
C37 C38 C39 C40 -176.8(2) . . . . ?
C37 C38 C46 C42 178.32(17) . . . . ?
C37 C38 C46 C47 -2.6(3) . . . . ?
C38 C39 C40 C41 -1.5(3) . . . . ?
C38 C46 C47 C35 1.3(2) . . . . ?
C38 C46 C47 C45 -176.90(15) . . . . ?
C39 C38 C46 C42 -0.6(3) . . . . ?
C39 C38 C46 C47 178.48(17) . . . . ?
C39 C40 C41 C42 -0.6(3) . . . . ?
C40 C41 C42 C43 -177.06(18) . . . . ?
C40 C41 C42 C46 2.1(3) . . . . ?
C41 C42 C43 C44 178.83(17) . . . . ?
C41 C42 C46 C38 -1.5(2) . . . . ?
C41 C42 C46 C47 179.45(16) . . . . ?
C42 C43 C44 C45 1.2(3) . . . . ?
C42 C46 C47 C35 -179.62(16) . . . . ?
C42 C46 C47 C45 2.2(2) . . . . ?
C43 C42 C46 C38 177.75(16) . . . . ?
C43 C42 C46 C47 -1.3(2) . . . . ?
C43 C44 C45 C32 -177.26(16) . . . . ?
C43 C44 C45 C47 -0.3(2) . . . . ?
C44 C45 C47 C35 -179.53(15) . . . . ?
C44 C45 C47 C46 -1.4(2) . . . . ?
C45 C32 C33 C34 -0.3(3) . . . . ?
C46 C38 C39 C40 2.1(3) . . . . ?
C46 C42 C43 C44 -0.4(3) . . . . ?
C47 C35 C36 C37 -2.1(3) . . . . ?
