# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_sa3122
_audit_block_doi                 10.5517/cc1kv7xk
_database_code_depnum_ccdc_archive 'CCDC 1455199'
_audit_update_record             
;
2016-02-23 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;
_audit_creation_date             2013-12-31
_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        
;
 ?
;
_chemical_formula_moiety         'C46 H52 S2 Si2'
_chemical_formula_sum            'C46 H52 S2 Si2'
_chemical_formula_weight         725.17
_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'
S S 0.1246 0.1234 '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                   8.07(5)
_cell_length_b                   11.393(7)
_cell_length_c                   12.568(7)
_cell_angle_alpha                106.171(10)
_cell_angle_beta                 106.915(8)
_cell_angle_gamma                99.301(3)
_cell_volume                     1025(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4685
_cell_measurement_theta_min      1.8042
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9184
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         2.690
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_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             4652
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0400
_diffrn_orient_matrix_UB_12      0.1159
_diffrn_orient_matrix_UB_13      0.0547
_diffrn_orient_matrix_UB_21      -0.0617
_diffrn_orient_matrix_UB_22      0.0368
_diffrn_orient_matrix_UB_23      -0.0617
_diffrn_orient_matrix_UB_31      -0.0825
_diffrn_orient_matrix_UB_32      -0.0070
_diffrn_orient_matrix_UB_33      0.0315
_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                3175
_reflns_number_total             4649
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
'XS (Sheldrick, 2008)'
;
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.1151
_refine_ls_restrained_S_all      1.150
_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)+(0.0298P)²+2.1947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2133
_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 Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C21(H21)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_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
S1 S 0.43810(16) 0.42144(12) -0.21309(11) 0.0371(3) Uani 1 1 d . . . . .
Si1 Si 0.72377(18) 0.18596(13) 0.33130(12) 0.0354(3) Uani 1 1 d . . . . .
C1 C 1.1131(6) 0.5749(4) -0.0351(4) 0.0312(10) Uani 1 1 d . . . . .
C2 C 0.9257(6) 0.5404(4) -0.0987(4) 0.0332(10) Uani 1 1 d . . . . .
H2 H 0.8788 0.5666 -0.1623 0.040 Uiso 1 1 calc R . . . .
C3 C 0.8162(6) 0.4669(4) -0.0633(4) 0.0321(10) Uani 1 1 d . . . . .
C4 C 0.6232(6) 0.4166(4) -0.1051(4) 0.0306(10) Uani 1 1 d . . . . .
C5 C 0.5789(6) 0.3475(4) -0.0368(4) 0.0319(10) Uani 1 1 d . . . . .
C6 C 0.3889(6) 0.2958(4) -0.0722(4) 0.0331(10) Uani 1 1 d . . . . .
C7 C 0.2896(6) 0.2225(5) -0.0270(5) 0.0412(12) Uani 1 1 d . . . . .
H7 H 0.3486 0.1995 0.0364 0.049 Uiso 1 1 calc R . . . .
C8 C 0.1038(6) 0.1844(5) -0.0770(5) 0.0427(12) Uani 1 1 d . . . . .
H8 H 0.0385 0.1353 -0.0474 0.051 Uiso 1 1 calc R . . . .
C9 C 0.0149(6) 0.2191(5) -0.1708(4) 0.0414(12) Uani 1 1 d . . . . .
H9 H -0.1098 0.1934 -0.2031 0.050 Uiso 1 1 calc R . . . .
C10 C 0.1083(6) 0.2914(5) -0.2174(4) 0.0398(12) Uani 1 1 d . . . . .
H10 H 0.0479 0.3148 -0.2801 0.048 Uiso 1 1 calc R . . . .
C11 C 0.2946(6) 0.3281(4) -0.1681(4) 0.0348(10) Uani 1 1 d . . . . .
C12 C 0.7421(6) 0.3529(4) 0.0515(4) 0.0319(10) Uani 1 1 d . . . . .
C13 C 0.7524(6) 0.2965(4) 0.1407(4) 0.0329(10) Uani 1 1 d . . . . .
C14 C 0.7507(6) 0.2481(4) 0.2148(4) 0.0354(11) Uani 1 1 d . . . . .
C15 C 0.9516(7) 0.1955(5) 0.4305(4) 0.0447(13) Uani 1 1 d . . . . .
H15 H 0.9372 0.1728 0.4976 0.054 Uiso 1 1 calc R . . . .
C16 C 1.0770(7) 0.3307(5) 0.4812(5) 0.0541(15) Uani 1 1 d . . . . .
H16A H 1.0854 0.3588 0.4172 0.081 Uiso 1 1 calc GR . . . .
H16B H 1.1941 0.3305 0.5285 0.081 Uiso 1 1 calc GR . . . .
H16C H 1.0295 0.3869 0.5294 0.081 Uiso 1 1 calc GR . . . .
C17 C 1.0394(8) 0.1002(6) 0.3684(6) 0.0646(17) Uani 1 1 d . . . . .
H17A H 0.9658 0.0156 0.3442 0.097 Uiso 1 1 calc GR . . . .
H17B H 1.1561 0.1081 0.4223 0.097 Uiso 1 1 calc GR . . . .
H17C H 1.0509 0.1177 0.3001 0.097 Uiso 1 1 calc GR . . . .
C18 C 0.6180(9) 0.2966(7) 0.4127(5) 0.0654(18) Uani 1 1 d . . . . .
H18 H 0.7071 0.3774 0.4368 0.078 Uiso 1 1 calc R . . . .
C19 C 0.6254(9) 0.2905(7) 0.5322(6) 0.074(2) Uani 1 1 d . . . . .
H19A H 0.5455 0.2127 0.5218 0.110 Uiso 1 1 calc GR . . . .
H19B H 0.5899 0.3609 0.5732 0.110 Uiso 1 1 calc GR . . . .
H19C H 0.7457 0.2941 0.5775 0.110 Uiso 1 1 calc GR . . . .
C20 C 0.4567(9) 0.3243(7) 0.3438(6) 0.079(2) Uani 1 1 d . . . . .
H20A H 0.4744 0.3403 0.2763 0.119 Uiso 1 1 calc GR . . . .
H20B H 0.4359 0.3975 0.3926 0.119 Uiso 1 1 calc GR . . . .
H20C H 0.3549 0.2530 0.3176 0.119 Uiso 1 1 calc GR . . . .
C21 C 0.5878(7) 0.0158(5) 0.2557(4) 0.0428(12) Uani 1 1 d . . . . .
H21 H 0.6611 -0.0288 0.2178 0.051 Uiso 1 1 calc R . . . .
C22 C 0.5560(9) -0.0493(6) 0.3419(5) 0.0711(19) Uani 1 1 d . . . . .
H22A H 0.6687 -0.0382 0.4017 0.107 Uiso 1 1 calc GR . . . .
H22B H 0.5006 -0.1381 0.2995 0.107 Uiso 1 1 calc GR . . . .
H22C H 0.4786 -0.0124 0.3784 0.107 Uiso 1 1 calc GR . . . .
C23 C 0.4105(7) -0.0062(5) 0.1559(5) 0.0565(15) Uani 1 1 d . . . . .
H23A H 0.3305 0.0319 0.1886 0.085 Uiso 1 1 calc GR . . . .
H23B H 0.3568 -0.0955 0.1163 0.085 Uiso 1 1 calc GR . . . .
H23C H 0.4333 0.0314 0.1002 0.085 Uiso 1 1 calc GR . . . .


_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
S1 C4 1.722(7) . ?
S1 C11 1.763(6) . ?
Si1 C14 1.845(5) . ?
Si1 C15 1.864(10) . ?
Si1 C18 1.872(7) . ?
Si1 C21 1.883(5) . ?
C1 C2 1.418(9) . ?
C1 C3 1.444(6) 2_765 ?
C1 C12 1.418(8) 2_765 ?
C2 C3 1.370(7) . ?
C3 C1 1.444(6) 2_765 ?
C3 C4 1.449(10) . ?
C4 C5 1.395(6) . ?
C5 C6 1.436(10) . ?
C5 C12 1.435(8) . ?
C6 C7 1.407(7) . ?
C6 C11 1.404(6) . ?
C7 C8 1.387(10) . ?
C8 C9 1.387(7) . ?
C9 C10 1.383(7) . ?
C10 C11 1.390(10) . ?
C12 C1 1.418(8) 2_765 ?
C12 C13 1.428(6) . ?
C13 C14 1.210(6) . ?
C15 C16 1.542(7) . ?
C15 C17 1.546(8) . ?
C18 C19 1.506(8) . ?
C18 C20 1.474(10) . ?
C21 C22 1.529(7) . ?
C21 C23 1.532(9) . ?

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 S1 C11 90.7(4) . . ?
C14 Si1 C15 107.9(3) . . ?
C14 Si1 C18 104.3(3) . . ?
C14 Si1 C21 107.4(2) . . ?
C15 Si1 C18 110.5(4) . . ?
C15 Si1 C21 110.2(3) . . ?
C18 Si1 C21 116.0(4) . . ?
C2 C1 C3 120.5(4) . 2_765 ?
C2 C1 C12 130.6(5) . 2_765 ?
C12 C1 C3 108.9(5) 2_765 2_765 ?
C3 C2 C1 117.7(5) . . ?
C1 C3 C4 105.4(4) 2_765 . ?
C2 C3 C1 121.9(5) . 2_765 ?
C2 C3 C4 132.7(4) . . ?
C3 C4 S1 137.2(4) . . ?
C5 C4 S1 113.0(4) . . ?
C5 C4 C3 109.7(4) . . ?
C4 C5 C6 112.9(4) . . ?
C4 C5 C12 108.0(5) . . ?
C12 C5 C6 139.0(5) . . ?
C7 C6 C5 131.0(5) . . ?
C11 C6 C5 110.9(4) . . ?
C11 C6 C7 118.2(5) . . ?
C8 C7 C6 119.9(5) . . ?
C7 C8 C9 120.4(5) . . ?
C10 C9 C8 121.2(5) . . ?
C9 C10 C11 118.3(5) . . ?
C6 C11 S1 112.5(4) . . ?
C10 C11 S1 125.5(4) . . ?
C10 C11 C6 122.0(5) . . ?
C1 C12 C5 107.9(5) 2_765 . ?
C1 C12 C13 127.2(4) 2_765 . ?
C13 C12 C5 124.9(4) . . ?
C14 C13 C12 176.3(5) . . ?
C13 C14 Si1 171.8(4) . . ?
C16 C15 Si1 112.2(4) . . ?
C16 C15 C17 110.2(5) . . ?
C17 C15 Si1 112.1(4) . . ?
C19 C18 Si1 115.7(4) . . ?
C20 C18 Si1 118.5(5) . . ?
C20 C18 C19 116.3(5) . . ?
C22 C21 Si1 113.4(4) . . ?
C22 C21 C23 110.3(5) . . ?
C23 C21 Si1 114.9(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
S1 C4 C5 C6 0.2(5) . . . . ?
S1 C4 C5 C12 -178.5(3) . . . . ?
C1 C2 C3 C1 -0.2(7) . . . 2_765 ?
C1 C2 C3 C4 178.9(5) . . . . ?
C1 C3 C4 S1 178.5(4) 2_765 . . . ?
C1 C3 C4 C5 -0.3(5) 2_765 . . . ?
C2 C3 C4 S1 -0.7(9) . . . . ?
C2 C3 C4 C5 -179.5(5) . . . . ?
C3 C1 C2 C3 0.2(7) 2_765 . . . ?
C3 C4 C5 C6 179.3(4) . . . . ?
C3 C4 C5 C12 0.6(5) . . . . ?
C4 S1 C11 C6 0.4(4) . . . . ?
C4 S1 C11 C10 178.7(4) . . . . ?
C4 C5 C6 C7 -179.5(5) . . . . ?
C4 C5 C6 C11 0.1(6) . . . . ?
C4 C5 C12 C1 -0.7(5) . . . 2_765 ?
C4 C5 C12 C13 178.2(4) . . . . ?
C5 C6 C7 C8 179.5(5) . . . . ?
C5 C6 C11 S1 -0.3(5) . . . . ?
C5 C6 C11 C10 -178.7(4) . . . . ?
C6 C5 C12 C1 -178.8(5) . . . 2_765 ?
C6 C5 C12 C13 0.1(9) . . . . ?
C6 C7 C8 C9 -0.6(7) . . . . ?
C7 C6 C11 S1 179.3(4) . . . . ?
C7 C6 C11 C10 0.9(7) . . . . ?
C7 C8 C9 C10 0.5(8) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C9 C10 C11 S1 -179.2(4) . . . . ?
C9 C10 C11 C6 -1.0(7) . . . . ?
C11 S1 C4 C3 -179.1(5) . . . . ?
C11 S1 C4 C5 -0.3(4) . . . . ?
C11 C6 C7 C8 -0.1(7) . . . . ?
C12 C1 C2 C3 178.9(5) 2_765 . . . ?
C12 C5 C6 C7 -1.5(10) . . . . ?
C12 C5 C6 C11 178.2(5) . . . . ?
C14 Si1 C15 C16 55.1(4) . . . . ?
C14 Si1 C15 C17 -69.5(4) . . . . ?
C14 Si1 C18 C19 -164.1(5) . . . . ?
C14 Si1 C18 C20 50.7(6) . . . . ?
C14 Si1 C21 C22 179.4(4) . . . . ?
C14 Si1 C21 C23 -52.5(5) . . . . ?
C15 Si1 C18 C19 -48.3(6) . . . . ?
C15 Si1 C18 C20 166.5(5) . . . . ?
C15 Si1 C21 C22 62.1(5) . . . . ?
C15 Si1 C21 C23 -169.8(4) . . . . ?
C18 Si1 C15 C16 -58.4(5) . . . . ?
C18 Si1 C15 C17 177.0(4) . . . . ?
C18 Si1 C21 C22 -64.5(5) . . . . ?
C18 Si1 C21 C23 63.7(5) . . . . ?
C21 Si1 C15 C16 172.1(4) . . . . ?
C21 Si1 C15 C17 47.4(5) . . . . ?
C21 Si1 C18 C19 78.0(6) . . . . ?
C21 Si1 C18 C20 -67.2(6) . . . . ?

