# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_tpet
_database_code_depnum_ccdc_archive 'CCDC 1555003'
_audit_update_record             
;
2017-06-08 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,1,2,2-tetrakis(4-((trimethylsilyl)ethynyl)phenyl)ethene
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C46H52Si4
_chemical_formula_sum            'C46 H52 Si4'
_chemical_formula_weight         717.24

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'

_cell_length_a                   15.856(4)
_cell_length_b                   28.435(7)
_cell_length_c                   10.3986(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4688.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1772
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      20.04

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.154
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15687
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.504
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4109
_reflns_number_gt                2283
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.870
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.987

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 752 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.01(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4109
_refine_ls_number_parameters     232
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.0939
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.9419(3) 0.0780(2) 0.9344(7) 0.0783(16) Uani 1 1 d . . . . .
C2 C 0.8688(3) 0.0677(2) 0.9293(6) 0.0682(15) Uani 1 1 d . . . . .
C3 C 0.7800(3) 0.05538(18) 0.9282(5) 0.0557(13) Uani 1 1 d . . . . .
C4 C 0.7264(3) 0.07391(19) 1.0186(5) 0.0592(14) Uani 1 1 d . . . . .
H4 H 0.7477 0.0939 1.0814 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6412(3) 0.06335(18) 1.0178(5) 0.0530(13) Uani 1 1 d . . . . .
H5 H 0.6058 0.0771 1.0784 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6082(2) 0.03262(15) 0.9280(4) 0.0405(11) Uani 1 1 d . . . . .
C7 C 0.6620(3) 0.01405(17) 0.8358(5) 0.0511(13) Uani 1 1 d . . . . .
H7 H 0.6409 -0.0062 0.7734 0.061 Uiso 1 1 calc R U . . .
C8 C 0.7470(3) 0.02546(19) 0.8361(5) 0.0577(14) Uani 1 1 d . . . . .
H8 H 0.7823 0.0128 0.7736 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5153(2) 0.02213(14) 0.9304(4) 0.0401(11) Uani 1 1 d . . . . .
C10 C 0.4602(2) 0.06480(15) 0.9306(5) 0.0400(11) Uani 1 1 d . . . . .
C11 C 0.4749(3) 0.09980(17) 0.8414(5) 0.0531(13) Uani 1 1 d . . . . .
H11 H 0.5202 0.0970 0.7853 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4233(3) 0.13910(18) 0.8338(5) 0.0593(14) Uani 1 1 d . . . . .
H12 H 0.4336 0.1618 0.7713 0.071 Uiso 1 1 calc R U . . .
C13 C 0.3566(3) 0.14492(18) 0.9183(5) 0.0564(13) Uani 1 1 d . . . . .
C14 C 0.3436(3) 0.1109(2) 1.0105(5) 0.0597(14) Uani 1 1 d . . . . .
H14 H 0.2999 0.1145 1.0694 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3944(3) 0.07141(18) 1.0172(5) 0.0519(13) Uani 1 1 d . . . . .
H15 H 0.3845 0.0490 1.0805 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3009(3) 0.1859(2) 0.9061(5) 0.0668(16) Uani 1 1 d . . . . .
C17 C 0.2564(3) 0.2194(2) 0.8944(6) 0.0766(18) Uani 1 1 d . . . . .
C18 C 1.1030(4) 0.0556(3) 1.0686(6) 0.114(3) Uani 1 1 d . . . . .
H18A H 1.0789 0.0603 1.1523 0.171 Uiso 1 1 calc R U . . .
H18B H 1.1625 0.0617 1.0719 0.171 Uiso 1 1 calc R U . . .
H18C H 1.0936 0.0238 1.0415 0.171 Uiso 1 1 calc R U . . .
C19 C 1.1079(4) 0.0940(3) 0.7969(6) 0.133(3) Uani 1 1 d . . . . .
H19A H 1.1006 0.0635 0.7593 0.199 Uiso 1 1 calc R U . . .
H19B H 1.1669 0.1000 0.8097 0.199 Uiso 1 1 calc R U . . .
H19C H 1.0848 0.1174 0.7405 0.199 Uiso 1 1 calc R U . . .
C20 C 1.0515(5) 0.1569(3) 1.0195(10) 0.157(4) Uani 1 1 d . . . . .
H20A H 1.0161 0.1765 0.9671 0.235 Uiso 1 1 calc R U . . .
H20B H 1.1078 0.1694 1.0201 0.235 Uiso 1 1 calc R U . . .
H20C H 1.0299 0.1563 1.1058 0.235 Uiso 1 1 calc R U . . .
C21 C 0.2672(6) 0.3176(2) 0.8071(8) 0.143(3) Uani 1 1 d . . . . .
H21A H 0.2941 0.3067 0.7300 0.214 Uiso 1 1 calc R U . . .
H21B H 0.3091 0.3236 0.8717 0.214 Uiso 1 1 calc R U . . .
H21C H 0.2368 0.3460 0.7892 0.214 Uiso 1 1 calc R U . . .
C22 C 0.1138(5) 0.2600(3) 0.7414(9) 0.151(3) Uani 1 1 d . . . . .
H22A H 0.1386 0.2412 0.6747 0.227 Uiso 1 1 calc R U . . .
H22B H 0.0937 0.2890 0.7056 0.227 Uiso 1 1 calc R U . . .
H22C H 0.0676 0.2432 0.7795 0.227 Uiso 1 1 calc R U . . .
C23 C 0.1414(5) 0.2900(3) 1.0178(7) 0.127(3) Uani 1 1 d . . . . .
H23A H 0.1069 0.3172 1.0031 0.191 Uiso 1 1 calc R U . . .
H23B H 0.1834 0.2972 1.0813 0.191 Uiso 1 1 calc R U . . .
H23C H 0.1068 0.2646 1.0479 0.191 Uiso 1 1 calc R U . . .
Si1 Si 1.05289(8) 0.09630(7) 0.95300(18) 0.0818(6) Uani 1 1 d . . . . .
Si2 Si 0.19376(12) 0.27259(7) 0.8655(2) 0.0936(7) 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
C1 C2 1.197(6) . ?
C1 Si1 1.845(5) . ?
C2 C3 1.451(6) . ?
C3 C4 1.372(7) . ?
C3 C8 1.383(7) . ?
C4 C5 1.384(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(6) . ?
C6 C9 1.502(5) . ?
C7 C8 1.387(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C9 1.349(8) 2_655 ?
C9 C10 1.496(6) . ?
C10 C11 1.380(6) . ?
C10 C15 1.390(6) . ?
C11 C12 1.387(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(7) . ?
C13 C16 1.467(7) . ?
C14 C15 1.383(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.192(6) . ?
C17 Si2 1.834(6) . ?
C18 Si1 1.847(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 Si1 1.844(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 Si1 1.858(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 Si2 1.833(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 Si2 1.843(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 Si2 1.856(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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
C2 C1 Si1 175.9(7) . . ?
C1 C2 C3 177.9(7) . . ?
C4 C3 C8 118.4(4) . . ?
C4 C3 C2 120.2(5) . . ?
C8 C3 C2 121.3(5) . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 118.3(4) . . ?
C5 C6 C9 119.0(4) . . ?
C7 C6 C9 122.6(4) . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C3 C8 C7 120.8(5) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C9 C9 C10 123.1(4) 2_655 . ?
C9 C9 C6 122.6(4) 2_655 . ?
C10 C9 C6 114.4(3) . . ?
C11 C10 C15 117.7(4) . . ?
C11 C10 C9 119.0(4) . . ?
C15 C10 C9 123.3(4) . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 118.1(5) . . ?
C14 C13 C16 121.9(5) . . ?
C12 C13 C16 120.0(5) . . ?
C13 C14 C15 121.2(5) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 120.9(5) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C17 C16 C13 178.9(6) . . ?
C16 C17 Si2 175.2(5) . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 Si1 C1 110.4(3) . . ?
C19 Si1 C18 110.3(3) . . ?
C1 Si1 C18 107.6(3) . . ?
C19 Si1 C20 111.4(4) . . ?
C1 Si1 C20 106.8(3) . . ?
C18 Si1 C20 110.1(4) . . ?
C21 Si2 C17 106.6(3) . . ?
C21 Si2 C22 109.9(4) . . ?
C17 Si2 C22 109.1(3) . . ?
C21 Si2 C23 112.4(4) . . ?
C17 Si2 C23 108.8(3) . . ?
C22 Si2 C23 110.0(4) . . ?

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
C8 C3 C4 C5 -0.4(8) . . . . ?
C2 C3 C4 C5 178.8(5) . . . . ?
C3 C4 C5 C6 2.0(8) . . . . ?
C4 C5 C6 C7 -2.4(7) . . . . ?
C4 C5 C6 C9 -179.9(4) . . . . ?
C5 C6 C7 C8 1.3(7) . . . . ?
C9 C6 C7 C8 178.8(4) . . . . ?
C4 C3 C8 C7 -0.6(7) . . . . ?
C2 C3 C8 C7 -179.8(5) . . . . ?
C6 C7 C8 C3 0.2(7) . . . . ?
C5 C6 C9 C9 -129.1(3) . . . 2_655 ?
C7 C6 C9 C9 53.4(5) . . . 2_655 ?
C5 C6 C9 C10 51.8(6) . . . . ?
C7 C6 C9 C10 -125.7(5) . . . . ?
C9 C9 C10 C11 -129.8(3) 2_655 . . . ?
C6 C9 C10 C11 49.3(6) . . . . ?
C9 C9 C10 C15 50.7(5) 2_655 . . . ?
C6 C9 C10 C15 -130.3(4) . . . . ?
C15 C10 C11 C12 -3.3(7) . . . . ?
C9 C10 C11 C12 177.1(4) . . . . ?
C10 C11 C12 C13 1.8(8) . . . . ?
C11 C12 C13 C14 0.6(8) . . . . ?
C11 C12 C13 C16 -177.9(5) . . . . ?
C12 C13 C14 C15 -1.4(7) . . . . ?
C16 C13 C14 C15 177.1(5) . . . . ?
C13 C14 C15 C10 -0.2(8) . . . . ?
C11 C10 C15 C14 2.5(7) . . . . ?
C9 C10 C15 C14 -177.9(4) . . . . ?

_refine_diff_density_max         0.146
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.032


_exptl_crystal_preparation       ', Luminescent'
