# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sa4046
_database_code_depnum_ccdc_archive 'CCDC 1946268'
loop_
_audit_author_name
_audit_author_address
'Shuhong Li'
;Beijing Technology and Business University
China
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2015-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
(E)-1-(2-(anthracen-9-yl)vinyl)-1-methyl-2,3,4,5-tetraphenyl-1H-Silole
_chemical_formula_moiety         'C45 H34 Si'
_chemical_formula_sum            'C45 H34 Si'
_chemical_formula_weight         602.81
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.685(3)
_cell_length_b                   13.039(3)
_cell_length_c                   13.504(3)
_cell_angle_alpha                104.0750(10)
_cell_angle_beta                 103.729(3)
_cell_angle_gamma                108.671(3)
_cell_volume                     1623.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5014
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4832
_cell_measurement_theta_min      1.7577
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_number_total             7403
_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_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6778
_reflns_number_total             7397
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
;
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.300
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mx5777
_database_code_depnum_ccdc_archive 'CCDC 1946269'
loop_
_audit_author_name
_audit_author_address
'Shuhong Li'
;Beijing Technology and Business University
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2020-02-11
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2019.12.03 svn.r3bd4ad22 for OlexSys, GUI svn.r6014)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'(E)-1-methyl-2, 3, 4, 5-tetraphenyl-1-(4-(1, 2, 2-triphenylvinyl)styryl)-1H-silole'
_chemical_formula_moiety         'C57 H44 Si, 1[C4H8O]'
_chemical_formula_sum            'C61 H52 O Si'
_chemical_formula_weight         829.11
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.170(2)
_cell_length_b                   12.894(3)
_cell_length_c                   17.928(4)
_cell_angle_alpha                73.46(3)
_cell_angle_beta                 73.56(3)
_cell_angle_gamma                76.03(3)
_cell_volume                     2337.3(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6741
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4801
_cell_measurement_theta_min      1.2176
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             880
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32715
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.673
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9178
_reflns_number_total             10680
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         10680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0765
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0376P)²+1.2150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1536
_refine_special_details          ?
_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:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33),
 C34(H34), C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
  C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C53(H53), C54(H54),
 C55(H55), C56(H56), C57(H57)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.41758(5) 0.34242(5) 0.45269(3) 0.02898(14) Uani 1 1 d . . . . .
C1 C 0.33034(19) 0.26228(17) 0.54868(12) 0.0298(4) Uani 1 1 d . . . . .
C2 C 0.19050(19) 0.27632(17) 0.57756(12) 0.0300(4) Uani 1 1 d . . . . .
C3 C 0.1193(2) 0.38239(18) 0.57391(13) 0.0349(5) Uani 1 1 d . . . . .
H3 H 0.160707 0.442544 0.554112 0.042 Uiso 1 1 calc R U . . .
C4 C -0.0117(2) 0.3994(2) 0.59923(13) 0.0401(5) Uani 1 1 d . . . . .
H4 H -0.057113 0.470484 0.597172 0.048 Uiso 1 1 calc R U . . .
C5 C -0.0748(2) 0.3114(2) 0.62747(14) 0.0439(6) Uani 1 1 d . . . . .
H5 H -0.162718 0.322734 0.644234 0.053 Uiso 1 1 calc R U . . .
C6 C -0.0065(2) 0.2061(2) 0.63070(15) 0.0437(6) Uani 1 1 d . . . . .
H6 H -0.048622 0.146382 0.649340 0.052 Uiso 1 1 calc R U . . .
C7 C 0.1241(2) 0.18905(19) 0.60637(14) 0.0373(5) Uani 1 1 d . . . . .
H7 H 0.168802 0.117635 0.609291 0.045 Uiso 1 1 calc R U . . .
C8 C 0.41653(19) 0.18075(16) 0.58066(12) 0.0279(4) Uani 1 1 d . . . . .
C9 C 0.38523(18) 0.09335(17) 0.65467(12) 0.0301(4) Uani 1 1 d . . . . .
C10 C 0.4063(2) -0.01665(18) 0.65247(14) 0.0378(5) Uani 1 1 d . . . . .
H10 H 0.442186 -0.036981 0.604045 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3746(2) -0.0963(2) 0.72162(17) 0.0474(6) Uani 1 1 d . . . . .
H11 H 0.387022 -0.169357 0.719285 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3245(2) -0.0670(2) 0.79395(17) 0.0530(7) Uani 1 1 d . . . . .
H12 H 0.305086 -0.120586 0.840641 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3032(2) 0.0413(2) 0.79687(15) 0.0486(6) Uani 1 1 d . . . . .
H13 H 0.268407 0.060970 0.845606 0.058 Uiso 1 1 calc R U . . .
C14 C 0.3332(2) 0.12165(19) 0.72781(13) 0.0380(5) Uani 1 1 d . . . . .
H14 H 0.318391 0.194801 0.730446 0.046 Uiso 1 1 calc R U . . .
C15 C 0.55381(19) 0.18282(16) 0.53825(12) 0.0281(4) Uani 1 1 d . . . . .
C16 C 0.65492(19) 0.09826(16) 0.57178(12) 0.0295(4) Uani 1 1 d . . . . .
C17 C 0.6692(2) 0.08967(18) 0.64803(13) 0.0337(5) Uani 1 1 d . . . . .
H17 H 0.613160 0.134819 0.679750 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7668(2) 0.01383(19) 0.67694(14) 0.0395(5) Uani 1 1 d . . . . .
H18 H 0.776092 0.008935 0.727840 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8498(2) -0.05395(19) 0.63107(16) 0.0447(6) Uani 1 1 d . . . . .
H19 H 0.914849 -0.104570 0.650813 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8360(2) -0.0466(2) 0.55572(16) 0.0480(6) Uani 1 1 d . . . . .
H20 H 0.891631 -0.092738 0.524646 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7393(2) 0.02974(19) 0.52584(14) 0.0389(5) Uani 1 1 d . . . . .
H21 H 0.731167 0.034778 0.474650 0.047 Uiso 1 1 calc R U . . .
C22 C 0.57586(19) 0.26442(17) 0.47118(12) 0.0292(4) Uani 1 1 d . . . . .
C23 C 0.70069(19) 0.29346(16) 0.42569(12) 0.0297(4) Uani 1 1 d . . . . .
C24 C 0.7212(2) 0.34066(19) 0.34339(13) 0.0400(5) Uani 1 1 d . . . . .
H24 H 0.656791 0.350825 0.317242 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8355(3) 0.3723(2) 0.30058(15) 0.0510(6) Uani 1 1 d . . . . .
H25 H 0.847450 0.402857 0.245917 0.061 Uiso 1 1 calc R U . . .
C26 C 0.9326(2) 0.3591(2) 0.33799(15) 0.0467(6) Uani 1 1 d . . . . .
H26 H 1.009689 0.379952 0.308742 0.056 Uiso 1 1 calc R U . . .
C27 C 0.9138(2) 0.31472(18) 0.41891(14) 0.0394(5) Uani 1 1 d . . . . .
H27 H 0.978236 0.306356 0.444649 0.047 Uiso 1 1 calc R U . . .
C28 C 0.79979(19) 0.28246(17) 0.46232(13) 0.0329(5) Uani 1 1 d . . . . .
H28 H 0.788694 0.252803 0.517054 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3964(2) 0.49343(18) 0.43808(15) 0.0407(5) Uani 1 1 d . . . . .
H29A H 0.317138 0.527327 0.423567 0.061 Uiso 1 1 calc R U . . .
H29B H 0.464533 0.520816 0.396261 0.061 Uiso 1 1 calc R U . . .
H29C H 0.396630 0.510346 0.486833 0.061 Uiso 1 1 calc R U . . .
C30 C 0.37647(19) 0.30818(18) 0.36996(12) 0.0330(5) Uani 1 1 d . . . . .
H30 H 0.384681 0.234050 0.371764 0.040 Uiso 1 1 calc R U . . .
C31 C 0.33644(19) 0.37987(17) 0.30852(12) 0.0313(4) Uani 1 1 d . . . . .
H31 H 0.330740 0.453781 0.306367 0.038 Uiso 1 1 calc R U . . .
C32 C 0.30010(18) 0.35504(17) 0.24341(12) 0.0280(4) Uani 1 1 d . . . . .
C33 C 0.32985(19) 0.24997(17) 0.22872(12) 0.0309(4) Uani 1 1 d . . . . .
H33 H 0.375550 0.193015 0.260227 0.037 Uiso 1 1 calc R U . . .
C34 C 0.29219(19) 0.22971(17) 0.16797(12) 0.0310(4) Uani 1 1 d . . . . .
H34 H 0.313638 0.159192 0.159116 0.037 Uiso 1 1 calc R U . . .
C35 C 0.22265(19) 0.31252(17) 0.11944(12) 0.0285(4) Uani 1 1 d . . . . .
C36 C 0.19341(19) 0.41720(17) 0.13415(12) 0.0298(4) Uani 1 1 d . . . . .
H36 H 0.146723 0.473989 0.103151 0.036 Uiso 1 1 calc R U . . .
C37 C 0.23271(19) 0.43792(17) 0.19410(12) 0.0308(4) Uani 1 1 d . . . . .
H37 H 0.213705 0.508996 0.201752 0.037 Uiso 1 1 calc R U . . .
C38 C 0.1735(2) 0.28417(17) 0.05933(13) 0.0329(5) Uani 1 1 d . . . . .
C39 C 0.1202(2) 0.18061(17) 0.08975(13) 0.0335(5) Uani 1 1 d . . . . .
C40 C 0.0392(2) 0.1604(2) 0.16518(14) 0.0407(5) Uani 1 1 d . . . . .
H40 H 0.018505 0.211861 0.196186 0.049 Uiso 1 1 calc R U . . .
C41 C -0.0114(2) 0.0632(2) 0.19484(18) 0.0535(7) Uani 1 1 d . . . . .
H41 H -0.066202 0.050485 0.245084 0.064 Uiso 1 1 calc R U . . .
C42 C 0.0203(3) -0.0130(2) 0.1493(2) 0.0639(9) Uani 1 1 d . . . . .
H42 H -0.013599 -0.077298 0.168746 0.077 Uiso 1 1 calc R U . . .
C43 C 0.1012(3) 0.0047(2) 0.0756(2) 0.0611(8) Uani 1 1 d . . . . .
H43 H 0.122623 -0.047721 0.045348 0.073 Uiso 1 1 calc R U . . .
C44 C 0.1512(2) 0.10006(19) 0.04613(16) 0.0464(6) Uani 1 1 d . . . . .
H44 H 0.206708 0.110994 -0.003919 0.056 Uiso 1 1 calc R U . . .
C45 C 0.1760(2) 0.34759(18) -0.01529(13) 0.0359(5) Uani 1 1 d . . . . .
C46 C 0.1074(2) 0.33029(18) -0.07010(13) 0.0394(5) Uani 1 1 d . . . . .
C47 C -0.0123(3) 0.30109(18) -0.04328(16) 0.0458(6) Uani 1 1 d . . . . .
H47 H -0.050410 0.289315 0.011029 0.055 Uiso 1 1 calc R U . . .
C48 C -0.0756(3) 0.2892(2) -0.0951(2) 0.0651(9) Uani 1 1 d . . . . .
H48 H -0.155333 0.269232 -0.075499 0.078 Uiso 1 1 calc R U . . .
C49 C -0.0221(4) 0.3066(2) -0.1752(2) 0.0810(12) Uani 1 1 d . . . . .
H49 H -0.064918 0.297487 -0.209839 0.097 Uiso 1 1 calc R U . . .
C50 C 0.0948(4) 0.3374(3) -0.20455(18) 0.0751(11) Uani 1 1 d . . . . .
H50 H 0.130417 0.350238 -0.259223 0.090 Uiso 1 1 calc R U . . .
C51 C 0.1608(3) 0.3496(2) -0.15282(15) 0.0579(7) Uani 1 1 d . . . . .
H51 H 0.239960 0.370555 -0.173119 0.069 Uiso 1 1 calc R U . . .
C52 C 0.2488(2) 0.44053(19) -0.04886(13) 0.0364(5) Uani 1 1 d . . . . .
C53 C 0.1934(2) 0.54257(19) -0.08732(14) 0.0411(5) Uani 1 1 d . . . . .
H53 H 0.108803 0.554229 -0.089439 0.049 Uiso 1 1 calc R U . . .
C54 C 0.2611(3) 0.6266(2) -0.12228(16) 0.0542(7) Uani 1 1 d . . . . .
H54 H 0.221861 0.694561 -0.147477 0.065 Uiso 1 1 calc R U . . .
C55 C 0.3866(3) 0.6112(3) -0.12040(17) 0.0618(8) Uani 1 1 d . . . . .
H55 H 0.432247 0.668408 -0.144312 0.074 Uiso 1 1 calc R U . . .
C56 C 0.4440(3) 0.5107(3) -0.08291(16) 0.0575(7) Uani 1 1 d . . . . .
H56 H 0.528873 0.499624 -0.081659 0.069 Uiso 1 1 calc R U . . .
C57 C 0.3755(2) 0.4259(2) -0.04698(14) 0.0476(6) Uani 1 1 d . . . . .
H57 H 0.414708 0.358370 -0.021265 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.872(2) . ?
Si1 C22 1.879(2) . ?
Si1 C29 1.854(2) . ?
Si1 C30 1.861(2) . ?
C1 C2 1.483(3) . ?
C1 C8 1.357(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.392(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.381(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.493(3) . ?
C8 C15 1.509(3) . ?
C9 C10 1.391(3) . ?
C9 C14 1.389(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.373(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.497(3) . ?
C15 C22 1.360(3) . ?
C16 C17 1.391(3) . ?
C16 C21 1.385(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.392(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.478(3) . ?
C23 C24 1.402(3) . ?
C23 C28 1.400(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.329(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.474(3) . ?
C32 C33 1.397(3) . ?
C32 C37 1.393(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.398(3) . ?
C35 C36 1.393(3) . ?
C35 C38 1.501(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.381(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.490(3) . ?
C38 C45 1.352(3) . ?
C39 C40 1.391(3) . ?
C39 C44 1.395(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.402(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.373(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.366(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.378(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.495(3) . ?
C45 C52 1.498(3) . ?
C46 C47 1.392(3) . ?
C46 C51 1.406(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.376(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.365(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.372(5) . ?
C50 H50 0.9300 . ?
C50 C51 1.398(4) . ?
C51 H51 0.9300 . ?
C52 C53 1.386(3) . ?
C52 C57 1.390(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.371(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.377(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.374(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.386(4) . ?
C57 H57 0.9300 . ?

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
C1 Si1 C22 92.25(10) . . ?
C29 Si1 C1 118.27(11) . . ?
C29 Si1 C22 114.94(10) . . ?
C29 Si1 C30 110.52(11) . . ?
C30 Si1 C1 107.11(9) . . ?
C30 Si1 C22 112.51(10) . . ?
C2 C1 Si1 125.34(15) . . ?
C8 C1 Si1 107.62(15) . . ?
C8 C1 C2 126.5(2) . . ?
C3 C2 C1 119.3(2) . . ?
C7 C2 C1 123.42(19) . . ?
C7 C2 C3 117.26(19) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(2) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.2 . . ?
C6 C7 C2 121.5(2) . . ?
C6 C7 H7 119.2 . . ?
C1 C8 C9 124.91(19) . . ?
C1 C8 C15 116.15(18) . . ?
C9 C8 C15 118.91(17) . . ?
C10 C9 C8 121.62(19) . . ?
C14 C9 C8 119.73(19) . . ?
C14 C9 C10 118.6(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(2) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.3(2) . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C8 119.34(18) . . ?
C22 C15 C8 115.98(18) . . ?
C22 C15 C16 124.68(18) . . ?
C17 C16 C15 120.94(19) . . ?
C21 C16 C15 120.24(19) . . ?
C21 C16 C17 118.8(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.5(2) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C15 C22 Si1 107.47(15) . . ?
C15 C22 C23 126.32(18) . . ?
C23 C22 Si1 125.97(15) . . ?
C24 C23 C22 120.22(19) . . ?
C28 C23 C22 122.57(19) . . ?
C28 C23 C24 117.1(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(2) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(2) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.3 . . ?
C27 C28 C23 121.4(2) . . ?
C27 C28 H28 119.3 . . ?
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 117.0 . . ?
C31 C30 Si1 126.04(17) . . ?
C31 C30 H30 117.0 . . ?
C30 C31 H31 116.4 . . ?
C30 C31 C32 127.1(2) . . ?
C32 C31 H31 116.4 . . ?
C33 C32 C31 122.55(18) . . ?
C37 C32 C31 119.93(19) . . ?
C37 C32 C33 117.52(18) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.76(19) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.7(2) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C38 119.59(19) . . ?
C36 C35 C34 117.41(18) . . ?
C36 C35 C38 122.79(18) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.97(19) . . ?
C37 C36 H36 119.5 . . ?
C32 C37 H37 119.2 . . ?
C36 C37 C32 121.66(19) . . ?
C36 C37 H37 119.2 . . ?
C39 C38 C35 113.92(18) . . ?
C45 C38 C35 123.0(2) . . ?
C45 C38 C39 123.1(2) . . ?
C40 C39 C38 119.8(2) . . ?
C40 C39 C44 117.8(2) . . ?
C44 C39 C38 122.4(2) . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.5(2) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(3) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.7(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 119.3 . . ?
C43 C44 C39 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C38 C45 C46 122.9(2) . . ?
C38 C45 C52 121.8(2) . . ?
C46 C45 C52 115.31(19) . . ?
C47 C46 C45 122.6(2) . . ?
C47 C46 C51 117.5(2) . . ?
C51 C46 C45 119.9(2) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.6(3) . . ?
C48 C47 H47 119.2 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(3) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.4(3) . . ?
C51 C50 H50 119.8 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0(3) . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C45 120.5(2) . . ?
C53 C52 C57 117.9(2) . . ?
C57 C52 C45 121.5(2) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.1(2) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 119.7 . . ?
C53 C54 C55 120.5(3) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.5(2) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.1(3) . . ?
C57 C56 H56 120.0 . . ?
C52 C57 H57 119.6 . . ?
C56 C57 C52 120.9(2) . . ?
C56 C57 H57 119.6 . . ?

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 -46.0(3) . . . . ?
Si1 C1 C2 C7 132.0(2) . . . . ?
Si1 C1 C8 C9 -175.74(16) . . . . ?
Si1 C1 C8 C15 6.2(2) . . . . ?
Si1 C22 C23 C24 -35.1(3) . . . . ?
Si1 C22 C23 C28 140.66(18) . . . . ?
Si1 C30 C31 C32 -178.27(16) . . . . ?
C1 Si1 C22 C15 5.78(15) . . . . ?
C1 Si1 C22 C23 -168.74(18) . . . . ?
C1 Si1 C30 C31 129.7(2) . . . . ?
C1 C2 C3 C4 179.14(19) . . . . ?
C1 C2 C7 C6 -178.3(2) . . . . ?
C1 C8 C9 C10 114.5(2) . . . . ?
C1 C8 C9 C14 -65.2(3) . . . . ?
C1 C8 C15 C16 177.56(18) . . . . ?
C1 C8 C15 C22 -1.9(3) . . . . ?
C2 C1 C8 C9 -3.9(3) . . . . ?
C2 C1 C8 C15 177.99(18) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C2 C7 C6 -0.3(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C2 -0.5(4) . . . . ?
C7 C2 C3 C4 1.1(3) . . . . ?
C8 C1 C2 C3 143.6(2) . . . . ?
C8 C1 C2 C7 -38.4(3) . . . . ?
C8 C9 C10 C11 -178.86(19) . . . . ?
C8 C9 C14 C13 179.7(2) . . . . ?
C8 C15 C16 C17 -60.5(3) . . . . ?
C8 C15 C16 C21 122.0(2) . . . . ?
C8 C15 C22 Si1 -3.5(2) . . . . ?
C8 C15 C22 C23 170.98(18) . . . . ?
C9 C8 C15 C16 -0.7(3) . . . . ?
C9 C8 C15 C22 179.93(18) . . . . ?
C9 C10 C11 C12 -1.7(3) . . . . ?
C10 C9 C14 C13 0.0(3) . . . . ?
C10 C11 C12 C13 1.7(4) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C9 0.0(4) . . . . ?
C14 C9 C10 C11 0.9(3) . . . . ?
C15 C8 C9 C10 -67.4(3) . . . . ?
C15 C8 C9 C14 112.9(2) . . . . ?
C15 C16 C17 C18 -177.29(19) . . . . ?
C15 C16 C21 C20 177.9(2) . . . . ?
C15 C22 C23 C24 151.4(2) . . . . ?
C15 C22 C23 C28 -32.8(3) . . . . ?
C16 C15 C22 Si1 177.10(16) . . . . ?
C16 C15 C22 C23 -8.4(3) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C17 C16 C21 C20 0.3(3) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C20 C21 C16 -0.7(4) . . . . ?
C21 C16 C17 C18 0.3(3) . . . . ?
C22 Si1 C1 C2 -178.71(18) . . . . ?
C22 Si1 C1 C8 -6.76(15) . . . . ?
C22 Si1 C30 C31 -130.4(2) . . . . ?
C22 C15 C16 C17 118.9(2) . . . . ?
C22 C15 C16 C21 -58.6(3) . . . . ?
C22 C23 C24 C25 177.4(2) . . . . ?
C22 C23 C28 C27 -177.1(2) . . . . ?
C23 C24 C25 C26 -0.6(4) . . . . ?
C24 C23 C28 C27 -1.3(3) . . . . ?
C24 C25 C26 C27 -0.6(4) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C26 C27 C28 C23 0.2(3) . . . . ?
C28 C23 C24 C25 1.5(3) . . . . ?
C29 Si1 C1 C2 61.3(2) . . . . ?
C29 Si1 C1 C8 -126.78(15) . . . . ?
C29 Si1 C22 C15 128.53(15) . . . . ?
C29 Si1 C22 C23 -46.0(2) . . . . ?
C29 Si1 C30 C31 -0.4(2) . . . . ?
C30 Si1 C1 C2 -64.31(19) . . . . ?
C30 Si1 C1 C8 107.63(15) . . . . ?
C30 Si1 C22 C15 -103.79(15) . . . . ?
C30 Si1 C22 C23 81.69(19) . . . . ?
C30 C31 C32 C33 -14.6(3) . . . . ?
C30 C31 C32 C37 165.0(2) . . . . ?
C31 C32 C33 C34 178.89(19) . . . . ?
C31 C32 C37 C36 -177.88(19) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C33 C32 C37 C36 1.7(3) . . . . ?
C33 C34 C35 C36 0.6(3) . . . . ?
C33 C34 C35 C38 -174.29(19) . . . . ?
C34 C35 C36 C37 0.5(3) . . . . ?
C34 C35 C38 C39 41.8(3) . . . . ?
C34 C35 C38 C45 -139.0(2) . . . . ?
C35 C36 C37 C32 -1.6(3) . . . . ?
C35 C38 C39 C40 45.2(3) . . . . ?
C35 C38 C39 C44 -133.0(2) . . . . ?
C35 C38 C45 C46 -169.0(2) . . . . ?
C35 C38 C45 C52 11.2(3) . . . . ?
C36 C35 C38 C39 -132.8(2) . . . . ?
C36 C35 C38 C45 46.4(3) . . . . ?
C37 C32 C33 C34 -0.7(3) . . . . ?
C38 C35 C36 C37 175.12(19) . . . . ?
C38 C39 C40 C41 -179.8(2) . . . . ?
C38 C39 C44 C43 179.7(2) . . . . ?
C38 C45 C46 C47 38.7(3) . . . . ?
C38 C45 C46 C51 -144.9(2) . . . . ?
C38 C45 C52 C53 -132.9(2) . . . . ?
C38 C45 C52 C57 51.1(3) . . . . ?
C39 C38 C45 C46 10.1(3) . . . . ?
C39 C38 C45 C52 -169.7(2) . . . . ?
C39 C40 C41 C42 0.6(4) . . . . ?
C40 C39 C44 C43 1.5(3) . . . . ?
C40 C41 C42 C43 0.4(4) . . . . ?
C41 C42 C43 C44 -0.4(4) . . . . ?
C42 C43 C44 C39 -0.5(4) . . . . ?
C44 C39 C40 C41 -1.5(3) . . . . ?
C45 C38 C39 C40 -134.0(2) . . . . ?
C45 C38 C39 C44 47.8(3) . . . . ?
C45 C46 C47 C48 177.7(2) . . . . ?
C45 C46 C51 C50 -177.7(2) . . . . ?
C45 C52 C53 C54 -176.3(2) . . . . ?
C45 C52 C57 C56 175.7(2) . . . . ?
C46 C45 C52 C53 47.3(3) . . . . ?
C46 C45 C52 C57 -128.7(2) . . . . ?
C46 C47 C48 C49 -0.3(4) . . . . ?
C47 C46 C51 C50 -1.1(4) . . . . ?
C47 C48 C49 C50 -0.8(4) . . . . ?
C48 C49 C50 C51 1.0(4) . . . . ?
C49 C50 C51 C46 0.0(4) . . . . ?
C51 C46 C47 C48 1.3(3) . . . . ?
C52 C45 C46 C47 -141.5(2) . . . . ?
C52 C45 C46 C51 34.9(3) . . . . ?
C52 C53 C54 C55 0.4(4) . . . . ?
C53 C52 C57 C56 -0.4(4) . . . . ?
C53 C54 C55 C56 -0.2(5) . . . . ?
C54 C55 C56 C57 -0.4(5) . . . . ?
C55 C56 C57 C52 0.6(4) . . . . ?
C57 C52 C53 C54 -0.1(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 80 electrons were
found in a volume of 391Å^3 in 1 void per unit cell.
This is consistent with the presence of 1[C4H8O] per
Formula Unit which account for 80 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 0.000 391.3 80.2 '2 THF'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sa3526
_database_code_depnum_ccdc_archive 'CCDC 1946270'
loop_
_audit_author_name
_audit_author_address
'Shuhong Li'
;Beijing Technology and Business University
China
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2014-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
(E)-1-methyl-2,3,4,5-tetraphenyl-1-(2-(pyren-1-yl)vinyl-1H-silole
_chemical_formula_moiety         'C47 H34 Si'
_chemical_formula_sum            'C47 H34 Si'
_chemical_formula_weight         626.83
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.390(3)
_cell_length_b                   11.261(3)
_cell_length_c                   16.275(4)
_cell_angle_alpha                97.171(2)
_cell_angle_beta                 103.230(3)
_cell_angle_gamma                111.096(3)
_cell_volume                     1683.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5480
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4823
_cell_measurement_theta_min      1.3202
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_number_total             7709
_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_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6894
_reflns_number_total             7700
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
;
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.134
_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
_refine_special_details          
;
 ?
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_exptl_crystal_preparation       Luminescent
