# 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_ST-tBu
_database_code_depnum_ccdc_archive 'CCDC 1445019'
_audit_update_record             
;
2016-01-02 deposited with the CCDC.
2016-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ST_tBu
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H50 N6 Si'
_chemical_formula_weight         763.05

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'
N N 0.0061 0.0033 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.126(5)
_cell_length_b                   11.533(2)
_cell_length_c                   18.308(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.595(4)
_cell_angle_gamma                90
_cell_volume                     4401.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4832
_cell_measurement_theta_min      2.357
_cell_measurement_theta_max      12.997

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29637
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.954
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5498
_reflns_number_gt                2941
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'SMART (Bruker, 1999)'
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_structure_solution    'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/5 (Sheldrick, 2014)'
_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)+(0.0692P)²+4.0721P] 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_number_reflns         5498
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1807
_refine_ls_wR_factor_gt          0.1352
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Si1 Si 0.5000 0.25338(8) 0.2500 0.0550(3) Uani 1 2 d S T P . .
N1 N 0.21573(8) -0.07375(16) 0.06459(9) 0.0443(4) Uani 1 1 d . . . . .
N2 N 0.19088(10) -0.1814(2) 0.14915(12) 0.0665(6) Uani 1 1 d . . . . .
N3 N 0.24764(10) -0.1239(2) 0.18710(11) 0.0668(6) Uani 1 1 d . . . . .
C1 C 0.42695(9) 0.15930(19) 0.21228(12) 0.0442(5) Uani 1 1 d . . . . .
C2 C 0.41635(11) 0.0878(2) 0.14808(14) 0.0588(6) Uani 1 1 d . . . . .
H2 H 0.4466 0.0863 0.1230 0.071 Uiso 1 1 calc R U . . .
C3 C 0.36260(11) 0.0189(2) 0.12030(13) 0.0570(6) Uani 1 1 d . . . . .
H3 H 0.3568 -0.0273 0.0769 0.068 Uiso 1 1 calc R U . . .
C4 C 0.31731(9) 0.0189(2) 0.15721(12) 0.0450(5) Uani 1 1 d . . . . .
C5 C 0.32616(10) 0.0913(2) 0.21991(12) 0.0507(5) Uani 1 1 d . . . . .
H5 H 0.2954 0.0937 0.2442 0.061 Uiso 1 1 calc R U . . .
C6 C 0.38005(10) 0.1600(2) 0.24690(12) 0.0498(5) Uani 1 1 d . . . . .
H6 H 0.3851 0.2080 0.2893 0.060 Uiso 1 1 calc R U . . .
C7 C 0.26169(10) -0.0592(2) 0.13620(12) 0.0488(5) Uani 1 1 d . . . . .
C8 C 0.17236(10) -0.1499(2) 0.07636(13) 0.0500(5) Uani 1 1 d . . . . .
C9 C 0.21435(9) -0.0239(2) -0.00800(12) 0.0442(5) Uani 1 1 d . . . . .
C10 C 0.20790(11) 0.0937(2) -0.01925(14) 0.0552(6) Uani 1 1 d . . . . .
H10 H 0.2058 0.1419 0.0205 0.066 Uiso 1 1 calc R U . . .
C11 C 0.20452(13) 0.1398(3) -0.08999(16) 0.0724(8) Uani 1 1 d . . . . .
H11 H 0.1996 0.2193 -0.0982 0.087 Uiso 1 1 calc R U . . .
C12 C 0.20834(14) 0.0691(3) -0.14807(16) 0.0817(9) Uani 1 1 d . . . . .
H12 H 0.2065 0.1008 -0.1955 0.098 Uiso 1 1 calc R U . . .
C13 C 0.21491(16) -0.0479(3) -0.13681(16) 0.0822(9) Uani 1 1 d . . . . .
H13 H 0.2173 -0.0957 -0.1767 0.099 Uiso 1 1 calc R U . . .
C14 C 0.21809(13) -0.0956(2) -0.06633(14) 0.0644(7) Uani 1 1 d . . . . .
H14 H 0.2227 -0.1752 -0.0585 0.077 Uiso 1 1 calc R U . . .
C15 C 0.11081(11) -0.1843(2) 0.01889(13) 0.0512(6) Uani 1 1 d . . . . .
C16 C 0.07097(13) -0.1060(3) -0.02997(19) 0.0853(10) Uani 1 1 d . . . . .
H16 H 0.0848 -0.0300 -0.0311 0.102 Uiso 1 1 calc R U . . .
C17 C 0.01061(13) -0.1379(3) -0.07758(19) 0.0895(11) Uani 1 1 d . . . . .
H17 H -0.0156 -0.0824 -0.1099 0.107 Uiso 1 1 calc R U . . .
C18 C -0.01230(11) -0.2491(2) -0.07902(15) 0.0588(6) Uani 1 1 d . . . . .
C19 C 0.02814(13) -0.3268(2) -0.02970(17) 0.0680(7) Uani 1 1 d . . . . .
H19 H 0.0143 -0.4027 -0.0287 0.082 Uiso 1 1 calc R U . . .
C20 C 0.08902(12) -0.2961(2) 0.01890(16) 0.0625(7) Uani 1 1 d . . . . .
H20 H 0.1152 -0.3512 0.0516 0.075 Uiso 1 1 calc R U . . .
C21 C -0.07928(12) -0.2813(3) -0.13356(17) 0.0711(8) Uani 1 1 d . . . . .
C22 C -0.07754(19) -0.2940(5) -0.2154(2) 0.1356(18) Uani 1 1 d . . . . .
H22A H -0.0475 -0.3536 -0.2163 0.203 Uiso 1 1 calc R U . . .
H22B H -0.1195 -0.3145 -0.2498 0.203 Uiso 1 1 calc R U . . .
H22C H -0.0645 -0.2219 -0.2317 0.203 Uiso 1 1 calc R U . . .
C23 C -0.12699(16) -0.1868(4) -0.1352(3) 0.1411(19) Uani 1 1 d . . . . .
H23A H -0.1292 -0.1766 -0.0841 0.212 Uiso 1 1 calc R U . . .
H23B H -0.1136 -0.1156 -0.1522 0.212 Uiso 1 1 calc R U . . .
H23C H -0.1685 -0.2082 -0.1703 0.212 Uiso 1 1 calc R U . . .
C24 C -0.10283(19) -0.3957(4) -0.1118(3) 0.149(2) Uani 1 1 d . . . . .
H24A H -0.0725 -0.4558 -0.1107 0.223 Uiso 1 1 calc R U . . .
H24B H -0.1071 -0.3889 -0.0615 0.223 Uiso 1 1 calc R U . . .
H24C H -0.1437 -0.4147 -0.1494 0.223 Uiso 1 1 calc R U . . .
C25 C 0.50637(15) 0.3449(3) 0.1692(2) 0.1025(12) Uani 1 1 d . . . . .
H25A H 0.5096 0.2960 0.1283 0.154 Uiso 1 1 calc R U . . .
H25B H 0.4689 0.3930 0.1500 0.154 Uiso 1 1 calc R U . . .
H25C H 0.5439 0.3930 0.1878 0.154 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 C25 1.860(3) 2_655 ?
Si1 C25 1.860(3) . ?
Si1 C1 1.876(2) 2_655 ?
Si1 C1 1.876(2) . ?
N1 C8 1.370(3) . ?
N1 C7 1.374(3) . ?
N1 C9 1.439(3) . ?
N2 C8 1.308(3) . ?
N2 N3 1.384(3) . ?
N3 C7 1.310(3) . ?
C1 C6 1.386(3) . ?
C1 C2 1.390(3) . ?
C2 C3 1.378(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(3) . ?
C4 C7 1.468(3) . ?
C5 C6 1.378(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C15 1.469(3) . ?
C9 C10 1.371(3) . ?
C9 C14 1.375(3) . ?
C10 C11 1.379(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.364(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.366(4) . ?
C15 C20 1.376(3) . ?
C16 C17 1.378(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(4) . ?
C18 C21 1.529(3) . ?
C19 C20 1.388(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C23 1.510(5) . ?
C21 C22 1.518(5) . ?
C21 C24 1.520(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
C25 Si1 C25 110.9(3) 2_655 . ?
C25 Si1 C1 108.74(13) 2_655 2_655 ?
C25 Si1 C1 109.59(12) . 2_655 ?
C25 Si1 C1 109.59(12) 2_655 . ?
C25 Si1 C1 108.74(13) . . ?
C1 Si1 C1 109.31(13) 2_655 . ?
C8 N1 C7 105.16(17) . . ?
C8 N1 C9 127.04(17) . . ?
C7 N1 C9 127.75(17) . . ?
C8 N2 N3 107.47(18) . . ?
C7 N3 N2 107.92(18) . . ?
C6 C1 C2 116.8(2) . . ?
C6 C1 Si1 120.88(17) . . ?
C2 C1 Si1 122.34(16) . . ?
C3 C2 C1 122.3(2) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 C7 117.50(19) . . ?
C3 C4 C7 123.6(2) . . ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
N3 C7 N1 109.46(19) . . ?
N3 C7 C4 122.75(19) . . ?
N1 C7 C4 127.74(19) . . ?
N2 C8 N1 109.98(19) . . ?
N2 C8 C15 123.6(2) . . ?
N1 C8 C15 126.19(19) . . ?
C10 C9 C14 120.6(2) . . ?
C10 C9 N1 120.2(2) . . ?
C14 C9 N1 119.2(2) . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.2(3) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C20 118.1(2) . . ?
C16 C15 C8 122.0(2) . . ?
C20 C15 C8 119.6(2) . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C19 C18 C17 116.2(2) . . ?
C19 C18 C21 123.2(2) . . ?
C17 C18 C21 120.6(2) . . ?
C18 C19 C20 122.3(2) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C15 C20 C19 120.2(2) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C23 C21 C22 107.4(3) . . ?
C23 C21 C24 109.4(3) . . ?
C22 C21 C24 107.4(3) . . ?
C23 C21 C18 110.8(2) . . ?
C22 C21 C18 109.1(2) . . ?
C24 C21 C18 112.4(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.062



