#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:21:45 +0200 (mar 06 de oct de 2020) $
#$Revision: 257805 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/93/7059352.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_7059352
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         'C45 H34 Si'
_chemical_formula_sum            'C45 H34 Si'
_chemical_formula_weight         602.81
_chemical_name_systematic
(E)-1-(2-(anthracen-9-yl)vinyl)-1-methyl-2,3,4,5-tetraphenyl-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
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2019-08-09 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.0750(10)
_cell_angle_beta                 103.729(3)
_cell_angle_gamma                108.671(3)
_cell_formula_units_Z            2
_cell_length_a                   10.685(3)
_cell_length_b                   13.039(3)
_cell_length_c                   13.504(3)
_cell_measurement_reflns_used    5014
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4832
_cell_measurement_theta_min      1.7577
_cell_volume                     1624.0(7)
_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  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution
;
'SHELXT (Sheldrick, 2014)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 40.1018
	          2theta: -19.8081
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 40.1018
	          2theta: -19.8081
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 40.1018
	          2theta: -19.8081
;
_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      -0.0108
_diffrn_orient_matrix_UB_12      0.1039
_diffrn_orient_matrix_UB_13      -0.0124
_diffrn_orient_matrix_UB_21      0.0656
_diffrn_orient_matrix_UB_22      0.0457
_diffrn_orient_matrix_UB_23      0.0324
_diffrn_orient_matrix_UB_31      0.0484
_diffrn_orient_matrix_UB_32      0.0261
_diffrn_orient_matrix_UB_33      -0.0598
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20820
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.655
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8854
_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    1.233
_exptl_crystal_description       Plate
_exptl_crystal_F_000             636
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0582
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6778
_reflns_number_total             7397
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00341g2.cif
_cod_data_source_block           sa4046
_cod_depositor_comments
;Adding full bibliography for 7059352--7059354.cif.

 Adding full bibliography for 7059352--7059354.cif.
;
_cod_original_cell_volume        1623.9(7)
_cod_database_code               7059352
_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             7403
_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), C34(H34),
 C35(H35), C36(H36), C37(H37), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
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 0.87896(5) 0.63327(4) 0.73439(3) 0.02420(15) Uani 1 1 d . . . . .
C1 C 0.75239(17) 0.49285(14) 0.73043(13) 0.0252(3) Uani 1 1 d . . . . .
C2 C 0.68220(17) 0.42422(14) 0.62394(13) 0.0243(3) Uani 1 1 d . . . . .
C3 C 0.72836(17) 0.47278(14) 0.54167(13) 0.0244(3) Uani 1 1 d . . . . .
C4 C 0.82986(17) 0.58225(14) 0.58310(13) 0.0248(3) Uani 1 1 d . . . . .
C5 C 0.72456(18) 0.47055(14) 0.82742(13) 0.0274(4) Uani 1 1 d . . . . .
C6 C 0.8376(2) 0.51438(17) 0.92471(15) 0.0347(4) Uani 1 1 d . . . . .
H6 H 0.9276 0.5549 0.9262 0.042 Uiso 1 1 calc R . . . .
C7 C 0.8190(2) 0.49910(18) 1.01912(15) 0.0402(5) Uani 1 1 d . . . . .
H7 H 0.8964 0.5281 1.0825 0.048 Uiso 1 1 calc R . . . .
C8 C 0.6867(2) 0.44132(19) 1.01939(17) 0.0425(5) Uani 1 1 d . . . . .
H8 H 0.6741 0.4309 1.0826 0.051 Uiso 1 1 calc R . . . .
C9 C 0.5728(2) 0.39896(18) 0.92492(17) 0.0416(5) Uani 1 1 d . . . . .
H9 H 0.4829 0.3608 0.9250 0.050 Uiso 1 1 calc R . . . .
C10 C 0.5909(2) 0.41265(16) 0.82956(15) 0.0336(4) Uani 1 1 d . . . . .
H10 H 0.5130 0.3829 0.7665 0.040 Uiso 1 1 calc R . . . .
C11 C 0.57180(17) 0.30592(14) 0.58703(13) 0.0264(3) Uani 1 1 d . . . . .
C12 C 0.6021(2) 0.22487(15) 0.62809(14) 0.0313(4) Uani 1 1 d . . . . .
H12 H 0.6908 0.2455 0.6775 0.038 Uiso 1 1 calc R . . . .
C13 C 0.5008(2) 0.11351(16) 0.59571(16) 0.0397(5) Uani 1 1 d . . . . .
H13 H 0.5220 0.0600 0.6233 0.048 Uiso 1 1 calc R . . . .
C14 C 0.3700(2) 0.08252(17) 0.52339(17) 0.0465(5) Uani 1 1 d . . . . .
H14 H 0.3021 0.0082 0.5026 0.056 Uiso 1 1 calc R . . . .
C15 C 0.3381(2) 0.16072(18) 0.48122(17) 0.0436(5) Uani 1 1 d . . . . .
H15 H 0.2492 0.1387 0.4314 0.052 Uiso 1 1 calc R . . . .
C16 C 0.43830(19) 0.27274(16) 0.51273(14) 0.0334(4) Uani 1 1 d . . . . .
H16 H 0.4161 0.3254 0.4842 0.040 Uiso 1 1 calc R . . . .
C17 C 0.66365(17) 0.40016(14) 0.42417(13) 0.0256(3) Uani 1 1 d . . . . .
C18 C 0.66653(19) 0.29128(15) 0.38822(14) 0.0313(4) Uani 1 1 d . . . . .
H18 H 0.7096 0.2638 0.4378 0.038 Uiso 1 1 calc R . . . .
C19 C 0.6052(2) 0.22408(16) 0.27866(15) 0.0366(4) Uani 1 1 d . . . . .
H19 H 0.6069 0.1514 0.2556 0.044 Uiso 1 1 calc R . . . .
C20 C 0.54175(19) 0.26342(17) 0.20347(15) 0.0364(4) Uani 1 1 d . . . . .
H20 H 0.5021 0.2181 0.1301 0.044 Uiso 1 1 calc R . . . .
C21 C 0.53774(19) 0.37066(18) 0.23815(14) 0.0348(4) Uani 1 1 d . . . . .
H21 H 0.4944 0.3976 0.1881 0.042 Uiso 1 1 calc R . . . .
C22 C 0.59846(18) 0.43859(16) 0.34796(14) 0.0297(4) Uani 1 1 d . . . . .
H22 H 0.5953 0.5107 0.3706 0.036 Uiso 1 1 calc R . . . .
C23 C 0.90719(18) 0.64601(14) 0.52460(13) 0.0261(3) Uani 1 1 d . . . . .
C24 C 0.93469(18) 0.59263(16) 0.43349(14) 0.0297(4) Uani 1 1 d . . . . .
H24 H 0.9019 0.5126 0.4063 0.036 Uiso 1 1 calc R . . . .
C25 C 1.0098(2) 0.65747(17) 0.38379(15) 0.0354(4) Uani 1 1 d . . . . .
H25 H 1.0269 0.6206 0.3234 0.042 Uiso 1 1 calc R . . . .
C26 C 1.0601(2) 0.77692(18) 0.42290(16) 0.0400(5) Uani 1 1 d . . . . .
H26 H 1.1081 0.8200 0.3877 0.048 Uiso 1 1 calc R . . . .
C27 C 1.0382(2) 0.83147(17) 0.51466(17) 0.0396(4) Uani 1 1 d . . . . .
H27 H 1.0733 0.9116 0.5423 0.047 Uiso 1 1 calc R . . . .
C28 C 0.9638(2) 0.76661(16) 0.56578(15) 0.0345(4) Uani 1 1 d . . . . .
H28 H 0.9515 0.8042 0.6284 0.041 Uiso 1 1 calc R . . . .
C29 C 1.06935(19) 0.67146(16) 0.80090(15) 0.0340(4) Uani 1 1 d . . . . .
H29A H 1.0928 0.6980 0.8784 0.051 Uiso 1 1 calc GR . . . .
H29B H 1.1239 0.7314 0.7802 0.051 Uiso 1 1 calc GR . . . .
H29C H 1.0897 0.6046 0.7785 0.051 Uiso 1 1 calc GR . . . .
C30 C 0.82255(18) 0.74720(14) 0.79530(13) 0.0276(4) Uani 1 1 d . . . . .
H30 H 0.7494 0.7567 0.7507 0.033 Uiso 1 1 calc R . . . .
C31 C 0.88109(19) 0.81588(15) 0.89916(14) 0.0305(4) Uani 1 1 d . . . . .
H31 H 0.9675 0.8189 0.9378 0.037 Uiso 1 1 calc R . . . .
C32 C 0.82151(17) 0.88805(15) 0.95915(13) 0.0285(4) Uani 1 1 d . . . . .
C33 C 0.79860(18) 0.86906(15) 1.05376(14) 0.0306(4) Uani 1 1 d . . . . .
C34 C 0.8327(2) 0.78652(17) 1.09363(15) 0.0375(4) Uani 1 1 d . . . . .
H34 H 0.8695 0.7412 1.0556 0.045 Uiso 1 1 calc R . . . .
C35 C 0.8129(2) 0.7723(2) 1.18605(17) 0.0455(5) Uani 1 1 d . . . . .
H35 H 0.8378 0.7184 1.2107 0.055 Uiso 1 1 calc R . . . .
C36 C 0.7545(2) 0.8388(2) 1.24581(17) 0.0463(5) Uani 1 1 d . . . . .
H36 H 0.7439 0.8303 1.3101 0.056 Uiso 1 1 calc R . . . .
C37 C 0.7149(2) 0.91426(19) 1.20769(16) 0.0438(5) Uani 1 1 d . . . . .
H37 H 0.6732 0.9552 1.2451 0.053 Uiso 1 1 calc R . . . .
C38 C 0.7349(2) 0.93325(16) 1.11175(14) 0.0342(4) Uani 1 1 d . . . . .
C39 C 0.6924(2) 1.01020(16) 1.07154(15) 0.0352(4) Uani 1 1 d . . . . .
H39 H 0.6456 1.0477 1.1062 0.042 Uiso 1 1 calc R . . . .
C40 C 0.71818(18) 1.03212(15) 0.98136(14) 0.0308(4) Uani 1 1 d . . . . .
C41 C 0.6802(2) 1.11555(17) 0.94485(16) 0.0388(4) Uani 1 1 d . . . . .
H41 H 0.6326 1.1521 0.9795 0.047 Uiso 1 1 calc R . . . .
C42 C 0.7123(3) 1.1424(2) 0.86079(17) 0.0469(5) Uani 1 1 d . . . . .
H42 H 0.6893 1.1986 0.8393 0.056 Uiso 1 1 calc R . . . .
C43 C 0.7816(3) 1.0840(2) 0.80538(17) 0.0475(5) Uani 1 1 d . . . . .
H43 H 0.8039 1.1028 0.7478 0.057 Uiso 1 1 calc R . . . .
C44 C 0.8156(2) 1.00160(17) 0.83522(15) 0.0365(4) Uani 1 1 d . . . . .
H44 H 0.8598 0.9643 0.7971 0.044 Uiso 1 1 calc R . . . .
C45 C 0.78508(18) 0.97105(15) 0.92398(13) 0.0293(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 92.28(7) . . ?
C29 Si1 C1 116.98(8) . . ?
C29 Si1 C4 110.63(8) . . ?
C29 Si1 C30 112.28(8) . . ?
C30 Si1 C1 106.95(8) . . ?
C30 Si1 C4 116.46(7) . . ?
C2 C1 Si1 107.73(11) . . ?
C2 C1 C5 127.74(15) . . ?
C5 C1 Si1 124.09(12) . . ?
C1 C2 C3 116.03(14) . . ?
C1 C2 C11 124.06(14) . . ?
C11 C2 C3 119.84(14) . . ?
C4 C3 C2 115.67(14) . . ?
C4 C3 C17 124.96(14) . . ?
C17 C3 C2 119.37(14) . . ?
C3 C4 Si1 108.18(12) . . ?
C3 C4 C23 127.56(15) . . ?
C23 C4 Si1 123.59(12) . . ?
C6 C5 C1 118.54(16) . . ?
C10 C5 C1 124.22(16) . . ?
C10 C5 C6 117.18(16) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.70(19) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.21(19) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.34(18) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.73(19) . . ?
C10 C9 H9 119.6 . . ?
C5 C10 H10 119.6 . . ?
C9 C10 C5 120.82(18) . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C2 119.07(15) . . ?
C16 C11 C2 122.26(16) . . ?
C16 C11 C12 118.67(16) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.52(18) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.12(19) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.36(18) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.33(19) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 119.99(19) . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C3 120.62(15) . . ?
C22 C17 C3 120.96(15) . . ?
C22 C17 C18 118.42(15) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.14(17) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.01(17) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.35(17) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.10(17) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.98(16) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C4 123.75(15) . . ?
C28 C23 C4 118.45(15) . . ?
C28 C23 C24 117.68(16) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.82(17) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.72(18) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.43(17) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.09(18) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.16(17) . . ?
C27 C28 H28 119.4 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30 118.1 . . ?
C31 C30 Si1 123.71(14) . . ?
C31 C30 H30 118.1 . . ?
C30 C31 H31 116.9 . . ?
C30 C31 C32 126.24(16) . . ?
C32 C31 H31 116.9 . . ?
C33 C32 C31 117.62(16) . . ?
C45 C32 C31 122.34(16) . . ?
C45 C32 C33 120.02(16) . . ?
C32 C33 C34 122.91(16) . . ?
C32 C33 C38 119.59(17) . . ?
C34 C33 C38 117.48(16) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.61(18) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(2) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.09(19) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 122.05(19) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C33 118.73(18) . . ?
C39 C38 C33 119.18(17) . . ?
C39 C38 C37 122.08(17) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.67(17) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 120.78(17) . . ?
C39 C40 C45 119.87(17) . . ?
C41 C40 C45 119.35(17) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.22(19) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.52(19) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.19(19) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C45 121.31(18) . . ?
C45 C44 H44 119.3 . . ?
C32 C45 C40 119.51(16) . . ?
C32 C45 C44 123.12(16) . . ?
C44 C45 C40 117.34(17) . . ?
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 1.8753(17) . ?
Si1 C4 1.8703(17) . ?
Si1 C29 1.8601(19) . ?
Si1 C30 1.8603(18) . ?
C1 C2 1.365(2) . ?
C1 C5 1.484(2) . ?
C2 C3 1.510(2) . ?
C2 C11 1.484(2) . ?
C3 C4 1.363(2) . ?
C3 C17 1.491(2) . ?
C4 C23 1.479(2) . ?
C5 C6 1.397(3) . ?
C5 C10 1.397(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.396(2) . ?
C11 C16 1.394(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.397(2) . ?
C17 C22 1.389(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.393(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.404(2) . ?
C23 C28 1.398(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.392(3) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.332(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.485(2) . ?
C32 C33 1.420(2) . ?
C32 C45 1.407(3) . ?
C33 C34 1.422(3) . ?
C33 C38 1.441(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.360(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.428(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.350(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.428(3) . ?
C38 C39 1.396(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.385(3) . ?
C40 C41 1.428(3) . ?
C40 C45 1.440(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.353(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.426(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.357(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.427(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 3.74(17) . . . . ?
Si1 C1 C2 C11 -179.49(13) . . . . ?
Si1 C1 C5 C6 -39.7(2) . . . . ?
Si1 C1 C5 C10 137.25(15) . . . . ?
Si1 C4 C23 C24 140.61(15) . . . . ?
Si1 C4 C23 C28 -35.3(2) . . . . ?
Si1 C30 C31 C32 -164.43(14) . . . . ?
C1 Si1 C4 C3 0.88(12) . . . . ?
C1 Si1 C4 C23 -170.38(14) . . . . ?
C1 Si1 C30 C31 98.91(16) . . . . ?
C1 C2 C3 C4 -3.4(2) . . . . ?
C1 C2 C3 C17 175.95(14) . . . . ?
C1 C2 C11 C12 -53.9(2) . . . . ?
C1 C2 C11 C16 125.99(18) . . . . ?
C1 C5 C6 C7 178.57(17) . . . . ?
C1 C5 C10 C9 -177.51(17) . . . . ?
C2 C1 C5 C6 148.87(18) . . . . ?
C2 C1 C5 C10 -34.2(3) . . . . ?
C2 C3 C4 Si1 1.02(18) . . . . ?
C2 C3 C4 C23 171.83(15) . . . . ?
C2 C3 C17 C18 -55.5(2) . . . . ?
C2 C3 C17 C22 124.18(17) . . . . ?
C2 C11 C12 C13 179.60(15) . . . . ?
C2 C11 C16 C15 -179.61(16) . . . . ?
C3 C2 C11 C12 122.78(17) . . . . ?
C3 C2 C11 C16 -57.4(2) . . . . ?
C3 C4 C23 C24 -28.9(3) . . . . ?
C3 C4 C23 C28 155.16(18) . . . . ?
C3 C17 C18 C19 179.62(15) . . . . ?
C3 C17 C22 C21 -179.88(15) . . . . ?
C4 Si1 C1 C2 -2.65(12) . . . . ?
C4 Si1 C1 C5 -175.56(14) . . . . ?
C4 Si1 C30 C31 -159.67(14) . . . . ?
C4 C3 C17 C18 123.79(19) . . . . ?
C4 C3 C17 C22 -56.6(2) . . . . ?
C4 C23 C24 C25 -178.81(16) . . . . ?
C4 C23 C28 C27 179.71(17) . . . . ?
C5 C1 C2 C3 176.31(15) . . . . ?
C5 C1 C2 C11 -6.9(3) . . . . ?
C5 C6 C7 C8 -1.1(3) . . . . ?
C6 C5 C10 C9 -0.5(3) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C8 C9 C10 C5 -0.7(3) . . . . ?
C10 C5 C6 C7 1.4(3) . . . . ?
C11 C2 C3 C4 179.73(14) . . . . ?
C11 C2 C3 C17 -1.0(2) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C11 C16 C15 0.3(2) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C15 C16 C11 0.2(3) . . . . ?
C16 C11 C12 C13 -0.3(2) . . . . ?
C17 C3 C4 Si1 -178.25(13) . . . . ?
C17 C3 C4 C23 -7.4(3) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C18 C17 C22 C21 -0.2(3) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C21 C22 C17 0.0(3) . . . . ?
C22 C17 C18 C19 0.0(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C23 C28 C27 3.5(3) . . . . ?
C24 C25 C26 C27 2.0(3) . . . . ?
C25 C26 C27 C28 -1.3(3) . . . . ?
C26 C27 C28 C23 -1.5(3) . . . . ?
C28 C23 C24 C25 -2.8(3) . . . . ?
C29 Si1 C1 C2 -117.22(12) . . . . ?
C29 Si1 C1 C5 69.87(16) . . . . ?
C29 Si1 C4 C3 120.88(13) . . . . ?
C29 Si1 C4 C23 -50.38(16) . . . . ?
C29 Si1 C30 C31 -30.68(17) . . . . ?
C30 Si1 C1 C2 115.92(12) . . . . ?
C30 Si1 C1 C5 -56.99(15) . . . . ?
C30 Si1 C4 C3 -109.35(12) . . . . ?
C30 Si1 C4 C23 79.40(15) . . . . ?
C30 C31 C32 C33 122.0(2) . . . . ?
C30 C31 C32 C45 -56.6(3) . . . . ?
C31 C32 C33 C34 1.3(3) . . . . ?
C31 C32 C33 C38 -177.13(15) . . . . ?
C31 C32 C45 C40 175.43(15) . . . . ?
C31 C32 C45 C44 -6.9(3) . . . . ?
C32 C33 C34 C35 178.30(19) . . . . ?
C32 C33 C38 C37 -178.99(17) . . . . ?
C32 C33 C38 C39 2.2(3) . . . . ?
C33 C32 C45 C40 -3.1(2) . . . . ?
C33 C32 C45 C44 174.63(17) . . . . ?
C33 C34 C35 C36 1.1(3) . . . . ?
C33 C38 C39 C40 -4.3(3) . . . . ?
C34 C33 C38 C37 2.5(3) . . . . ?
C34 C33 C38 C39 -176.30(17) . . . . ?
C34 C35 C36 C37 2.0(4) . . . . ?
C35 C36 C37 C38 -2.7(3) . . . . ?
C36 C37 C38 C33 0.4(3) . . . . ?
C36 C37 C38 C39 179.2(2) . . . . ?
C37 C38 C39 C40 176.92(19) . . . . ?
C38 C33 C34 C35 -3.2(3) . . . . ?
C38 C39 C40 C41 -176.76(18) . . . . ?
C38 C39 C40 C45 2.7(3) . . . . ?
C39 C40 C41 C42 176.1(2) . . . . ?
C39 C40 C45 C32 1.1(3) . . . . ?
C39 C40 C45 C44 -176.78(17) . . . . ?
C40 C41 C42 C43 1.9(3) . . . . ?
C41 C40 C45 C32 -179.45(17) . . . . ?
C41 C40 C45 C44 2.7(2) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C45 -0.8(3) . . . . ?
C43 C44 C45 C32 -178.46(19) . . . . ?
C43 C44 C45 C40 -0.7(3) . . . . ?
C45 C32 C33 C34 179.89(17) . . . . ?
C45 C32 C33 C38 1.5(3) . . . . ?
C45 C40 C41 C42 -3.4(3) . . . . ?
