# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_TAHD
_audit_block_doi                 10.5517/cc1j8vqc
_database_code_depnum_ccdc_archive 'CCDC 1408693'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H92 N4 O2 Si4'
_chemical_formula_weight         1133.84

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'
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'

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1577(4)
_cell_length_b                   10.6488(4)
_cell_length_c                   17.1688(6)
_cell_angle_alpha                84.169(2)
_cell_angle_beta                 88.405(2)
_cell_angle_gamma                63.987(2)
_cell_volume                     1660.04(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9479
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58385
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         30.12
_reflns_number_total             9733
_reflns_number_gt                5186
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1013P)²+1.9985P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9733
_refine_ls_number_parameters     374
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2499
_refine_ls_wR_factor_gt          0.1969
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.005

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3324(3) 0.1053(3) 0.41599(18) 0.0314(7) Uani 1 1 d . . .
H1 H 0.2749 0.0557 0.4275 0.038 Uiso 1 1 calc R . .
C2 C 0.3603(4) 0.1703(4) 0.4731(2) 0.0369(7) Uani 1 1 d . . .
H2 H 0.3231 0.1648 0.5240 0.044 Uiso 1 1 calc R . .
C3 C 0.4450(4) 0.2466(4) 0.45703(19) 0.0372(7) Uani 1 1 d . . .
H3 H 0.4640 0.2915 0.4974 0.045 Uiso 1 1 calc R . .
C4 C 0.4986(3) 0.2556(3) 0.38462(19) 0.0340(7) Uani 1 1 d . . .
H4 H 0.5544 0.3073 0.3749 0.041 Uiso 1 1 calc R . .
C5 C 0.4726(3) 0.1886(3) 0.32250(17) 0.0274(6) Uani 1 1 d . . .
C6 C 0.3879(3) 0.1104(3) 0.33899(17) 0.0280(6) Uani 1 1 d . . .
C7 C 0.3624(3) 0.0408(3) 0.28016(17) 0.0282(6) Uani 1 1 d . . .
C8 C 0.4201(3) 0.0470(3) 0.20487(17) 0.0269(6) Uani 1 1 d . . .
C9 C 0.4426(3) -0.0059(3) 0.07857(17) 0.0266(6) Uani 1 1 d . . .
C10 C 0.5326(3) 0.0663(3) 0.06287(17) 0.0260(6) Uani 1 1 d . . .
C11 C 0.5990(3) 0.0709(3) -0.01601(18) 0.0321(7) Uani 1 1 d . . .
C12 C 0.5053(3) 0.1238(3) 0.18876(17) 0.0261(6) Uani 1 1 d . . .
C13 C 0.5319(3) 0.1935(3) 0.24771(17) 0.0272(6) Uani 1 1 d . . .
C14 C 0.6195(3) 0.2671(3) 0.22994(17) 0.0294(6) Uani 1 1 d . . .
C15 C 0.6936(4) 0.3286(3) 0.21408(18) 0.0333(7) Uani 1 1 d . . .
C16 C 0.6962(4) 0.5753(4) 0.1153(2) 0.0410(8) Uani 1 1 d . . .
H16 H 0.6043 0.6365 0.1414 0.049 Uiso 1 1 calc R . .
C17 C 0.6474(8) 0.5291(6) 0.0442(3) 0.104(2) Uani 1 1 d . . .
H17A H 0.5732 0.6116 0.0138 0.157 Uiso 1 1 calc R . .
H17B H 0.6057 0.4640 0.0620 0.157 Uiso 1 1 calc R . .
H17C H 0.7319 0.4821 0.0113 0.157 Uiso 1 1 calc R . .
C18 C 0.7726(4) 0.6680(4) 0.0900(2) 0.0497(10) Uani 1 1 d . . .
H18A H 0.8604 0.6148 0.0606 0.075 Uiso 1 1 calc R . .
H18B H 0.8007 0.6977 0.1364 0.075 Uiso 1 1 calc R . .
H18C H 0.7058 0.7509 0.0567 0.075 Uiso 1 1 calc R . .
C19 C 0.9887(4) 0.2987(4) 0.1575(2) 0.0457(9) Uani 1 1 d . . .
H19 H 1.0264 0.2174 0.1989 0.055 Uiso 1 1 calc R . .
C20 C 0.9823(6) 0.2377(6) 0.0803(3) 0.0841(17) Uani 1 1 d . . .
H20A H 0.9653 0.3091 0.0361 0.126 Uiso 1 1 calc R . .
H20B H 0.9022 0.2097 0.0825 0.126 Uiso 1 1 calc R . .
H20C H 1.0753 0.1555 0.0736 0.126 Uiso 1 1 calc R . .
C21 C 1.1013(4) 0.3593(4) 0.1528(3) 0.0537(11) Uani 1 1 d . . .
H21A H 1.1941 0.2905 0.1336 0.081 Uiso 1 1 calc R . .
H21B H 1.1171 0.3806 0.2050 0.081 Uiso 1 1 calc R . .
H21C H 1.0644 0.4456 0.1168 0.081 Uiso 1 1 calc R . .
C22 C 0.8221(5) 0.4903(5) 0.2859(2) 0.0540(11) Uani 1 1 d . . .
H22 H 0.8797 0.5459 0.2757 0.065 Uiso 1 1 calc R . .
C23 C 0.9093(7) 0.3657(6) 0.3467(2) 0.0850(19) Uani 1 1 d . . .
H23A H 0.9146 0.4009 0.3965 0.127 Uiso 1 1 calc R . .
H23B H 1.0086 0.3126 0.3278 0.127 Uiso 1 1 calc R . .
H23C H 0.8601 0.3042 0.3544 0.127 Uiso 1 1 calc R . .
C24 C 0.6725(6) 0.5884(6) 0.3166(3) 0.090(2) Uani 1 1 d . . .
H24A H 0.6130 0.5370 0.3268 0.135 Uiso 1 1 calc R . .
H24B H 0.6225 0.6685 0.2774 0.135 Uiso 1 1 calc R . .
H24C H 0.6864 0.6223 0.3653 0.135 Uiso 1 1 calc R . .
C25 C 0.2792(3) -0.0381(3) 0.29392(17) 0.0303(6) Uani 1 1 d . . .
C26 C 0.2099(3) -0.1057(3) 0.30236(18) 0.0322(7) Uani 1 1 d . . .
C27 C 0.1096(4) -0.2748(5) 0.2104(2) 0.0551(11) Uani 1 1 d . . .
H27 H 0.0534 -0.3323 0.2142 0.066 Uiso 1 1 calc R . .
C28 C 0.0339(6) -0.1522(6) 0.1470(2) 0.0789(17) Uani 1 1 d . . .
H28A H 0.0842 -0.0916 0.1432 0.118 Uiso 1 1 calc R . .
H28B H -0.0685 -0.0977 0.1608 0.118 Uiso 1 1 calc R . .
H28C H 0.0377 -0.1890 0.0965 0.118 Uiso 1 1 calc R . .
C29 C 0.2649(6) -0.3691(6) 0.1862(4) 0.093(2) Uani 1 1 d . . .
H29A H 0.2610 -0.4094 0.1380 0.139 Uiso 1 1 calc R . .
H29B H 0.3131 -0.4448 0.2280 0.139 Uiso 1 1 calc R . .
H29C H 0.3203 -0.3135 0.1771 0.139 Uiso 1 1 calc R . .
C30 C 0.1988(4) -0.3594(4) 0.3865(3) 0.0503(10) Uani 1 1 d . . .
H30 H 0.2834 -0.4281 0.3586 0.060 Uiso 1 1 calc R . .
C31 C 0.1117(4) -0.4416(4) 0.4140(2) 0.0485(9) Uani 1 1 d . . .
H31A H 0.1716 -0.5215 0.4513 0.073 Uiso 1 1 calc R . .
H31B H 0.0854 -0.4759 0.3688 0.073 Uiso 1 1 calc R . .
H31C H 0.0224 -0.3800 0.4395 0.073 Uiso 1 1 calc R . .
C32 C 0.2693(6) -0.3297(6) 0.4530(2) 0.0702(14) Uani 1 1 d . . .
H32A H 0.1933 -0.2692 0.4867 0.105 Uiso 1 1 calc R . .
H32B H 0.3284 -0.2822 0.4324 0.105 Uiso 1 1 calc R . .
H32C H 0.3323 -0.4181 0.4834 0.105 Uiso 1 1 calc R . .
C33 C -0.0879(3) -0.0858(3) 0.33156(19) 0.0321(7) Uani 1 1 d . . .
H33 H -0.1166 -0.0017 0.2923 0.038 Uiso 1 1 calc R . .
C34 C -0.1965(3) -0.1483(3) 0.3204(2) 0.0358(7) Uani 1 1 d . . .
H34A H -0.1691 -0.2343 0.3560 0.054 Uiso 1 1 calc R . .
H34B H -0.1936 -0.1703 0.2662 0.054 Uiso 1 1 calc R . .
H34C H -0.2957 -0.0800 0.3321 0.054 Uiso 1 1 calc R . .
C35 C -0.1032(4) -0.0328(4) 0.4129(2) 0.0514(10) Uani 1 1 d . . .
H35A H -0.2039 0.0380 0.4192 0.077 Uiso 1 1 calc R . .
H35B H -0.0354 0.0090 0.4180 0.077 Uiso 1 1 calc R . .
H35C H -0.0800 -0.1117 0.4534 0.077 Uiso 1 1 calc R . .
N1 N 0.3898(3) -0.0167(3) 0.14799(14) 0.0283(5) Uani 1 1 d . . .
N2 N 0.5630(3) 0.1295(3) 0.11650(14) 0.0281(5) Uani 1 1 d . . .
O1 O 0.6767(4) 0.1286(4) -0.02902(16) 0.0737(10) Uani 1 1 d U . .
Si1 Si 0.80380(10) 0.42615(10) 0.19096(5) 0.0324(2) Uani 1 1 d . . .
Si2 Si 0.10474(9) -0.21010(9) 0.30961(5) 0.0306(2) 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 1.358(4) . ?
C1 C6 1.428(4) . ?
C2 C3 1.425(4) . ?
C3 C4 1.355(4) . ?
C4 C5 1.432(4) . ?
C5 C13 1.409(4) . ?
C5 C6 1.442(3) . ?
C6 C7 1.404(4) . ?
C7 C8 1.412(4) . ?
C7 C25 1.430(4) . ?
C8 N1 1.358(4) . ?
C8 C12 1.434(3) . ?
C9 N1 1.309(4) . ?
C9 C10 1.435(3) . ?
C9 C11 1.499(4) 2_655 ?
C10 N2 1.311(4) . ?
C10 C11 1.502(4) . ?
C11 O1 1.198(3) . ?
C11 C9 1.499(4) 2_655 ?
C12 N2 1.364(4) . ?
C12 C13 1.412(4) . ?
C13 C14 1.430(4) . ?
C14 C15 1.206(4) . ?
C15 Si1 1.844(3) . ?
C16 C18 1.527(4) . ?
C16 C17 1.532(6) . ?
C16 Si1 1.882(4) . ?
C19 C21 1.537(4) . ?
C19 C20 1.549(6) . ?
C19 Si1 1.887(4) . ?
C22 C24 1.534(7) . ?
C22 C23 1.541(7) . ?
C22 Si1 1.874(3) . ?
C25 C26 1.206(4) . ?
C26 Si2 1.843(3) . ?
C27 C29 1.525(6) . ?
C27 C28 1.535(7) . ?
C27 Si2 1.894(4) . ?
C30 C32 1.495(5) . ?
C30 C31 1.530(4) . ?
C30 Si2 1.869(4) . ?
C33 C35 1.538(5) . ?
C33 C34 1.541(4) . ?
C33 Si2 1.874(3) . ?

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 C6 121.1(3) . . ?
C1 C2 C3 120.5(3) . . ?
C4 C3 C2 120.5(3) . . ?
C3 C4 C5 121.2(3) . . ?
C13 C5 C4 121.6(2) . . ?
C13 C5 C6 120.1(3) . . ?
C4 C5 C6 118.2(3) . . ?
C7 C6 C1 121.5(2) . . ?
C7 C6 C5 120.1(3) . . ?
C1 C6 C5 118.4(3) . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 C25 122.0(3) . . ?
C8 C7 C25 118.1(3) . . ?
N1 C8 C7 119.1(2) . . ?
N1 C8 C12 121.0(2) . . ?
C7 C8 C12 119.9(3) . . ?
N1 C9 C10 122.1(3) . . ?
N1 C9 C11 115.9(2) . 2_655 ?
C10 C9 C11 122.0(2) . 2_655 ?
N2 C10 C9 122.1(2) . . ?
N2 C10 C11 116.6(2) . . ?
C9 C10 C11 121.3(2) . . ?
O1 C11 C9 121.7(3) . 2_655 ?
O1 C11 C10 121.6(3) . . ?
C9 C11 C10 116.6(2) 2_655 . ?
N2 C12 C13 119.0(2) . . ?
N2 C12 C8 120.5(2) . . ?
C13 C12 C8 120.4(3) . . ?
C5 C13 C12 119.5(2) . . ?
C5 C13 C14 121.6(3) . . ?
C12 C13 C14 118.9(2) . . ?
C15 C14 C13 179.2(3) . . ?
C14 C15 Si1 178.7(3) . . ?
C18 C16 C17 111.1(4) . . ?
C18 C16 Si1 113.3(2) . . ?
C17 C16 Si1 113.7(3) . . ?
C21 C19 C20 111.1(3) . . ?
C21 C19 Si1 112.7(3) . . ?
C20 C19 Si1 113.7(3) . . ?
C24 C22 C23 111.9(4) . . ?
C24 C22 Si1 111.7(3) . . ?
C23 C22 Si1 110.6(3) . . ?
C26 C25 C7 177.3(3) . . ?
C25 C26 Si2 176.9(3) . . ?
C29 C27 C28 110.3(4) . . ?
C29 C27 Si2 112.5(3) . . ?
C28 C27 Si2 111.4(3) . . ?
C32 C30 C31 112.4(3) . . ?
C32 C30 Si2 116.2(3) . . ?
C31 C30 Si2 115.0(2) . . ?
C35 C33 C34 110.9(3) . . ?
C35 C33 Si2 113.2(2) . . ?
C34 C33 Si2 112.0(2) . . ?
C9 N1 C8 117.2(2) . . ?
C10 N2 C12 117.1(2) . . ?
C15 Si1 C22 104.84(14) . . ?
C15 Si1 C16 106.65(14) . . ?
C22 Si1 C16 111.93(18) . . ?
C15 Si1 C19 107.84(15) . . ?
C22 Si1 C19 110.59(19) . . ?
C16 Si1 C19 114.39(17) . . ?
C26 Si2 C30 106.63(15) . . ?
C26 Si2 C33 106.08(14) . . ?
C30 Si2 C33 115.41(17) . . ?
C26 Si2 C27 107.25(14) . . ?
C30 Si2 C27 111.4(2) . . ?
C33 Si2 C27 109.64(17) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        30.12
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_TAND
_audit_block_doi                 10.5517/cc1j8vrd
_database_code_depnum_ccdc_archive 'CCDC 1408694'
_audit_update_record             
;
2015-06-25 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H102 N6 O2 Si4'
_chemical_formula_weight         1316.06

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9319(8)
_cell_length_b                   14.4277(12)
_cell_length_c                   18.4216(16)
_cell_angle_alpha                110.316(3)
_cell_angle_beta                 97.166(3)
_cell_angle_gamma                101.674(3)
_cell_volume                     1892.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    2615
_cell_measurement_theta_min      2.4129
_cell_measurement_theta_max      23.5010

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30885
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         27.91
_reflns_number_total             9032
_reflns_number_gt                4918
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0417P)²+0.2694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9032
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 1.21567(10) 0.97129(5) 0.33964(4) 0.01621(18) Uani 1 1 d . . .
Si2 Si 0.40480(10) 0.58300(5) -0.31678(4) 0.01517(18) Uani 1 1 d . . .
C1 C 0.9077(3) 0.44673(19) -0.08572(14) 0.0162(6) Uani 1 1 d . . .
C2 C 0.9091(3) 0.55524(19) -0.03837(14) 0.0139(6) Uani 1 1 d . . .
C3 C 1.0002(3) 0.60707(19) 0.04321(14) 0.0152(6) Uani 1 1 d . . .
C4 C 0.9224(3) 0.75251(18) 0.04668(13) 0.0138(6) Uani 1 1 d . . .
C5 C 0.9356(3) 0.85697(19) 0.08755(13) 0.0141(6) Uani 1 1 d . . .
C6 C 0.8544(3) 0.91057(18) 0.04816(13) 0.0131(6) Uani 1 1 d . . .
C7 C 0.8723(3) 1.01630(19) 0.08476(14) 0.0151(6) Uani 1 1 d . . .
H7 H 0.9397 1.0524 0.1373 0.018 Uiso 1 1 calc R . .
C8 C 0.7947(3) 1.06947(19) 0.04645(14) 0.0148(6) Uani 1 1 d . . .
C9 C 0.8157(3) 1.17769(19) 0.08254(14) 0.0169(6) Uani 1 1 d . . .
H9 H 0.8863 1.2152 0.1343 0.020 Uiso 1 1 calc R . .
C10 C 0.7365(4) 1.2276(2) 0.04400(14) 0.0193(6) Uani 1 1 d . . .
H10 H 0.7509 1.2992 0.0693 0.023 Uiso 1 1 calc R . .
C11 C 0.6323(3) 1.1734(2) -0.03386(15) 0.0188(6) Uani 1 1 d . . .
H11 H 0.5782 1.2093 -0.0603 0.023 Uiso 1 1 calc R . .
C12 C 0.6090(3) 1.07095(19) -0.07110(14) 0.0169(6) Uani 1 1 d . . .
H12 H 0.5385 1.0360 -0.1231 0.020 Uiso 1 1 calc R . .
C13 C 0.6896(3) 1.01519(19) -0.03271(14) 0.0147(6) Uani 1 1 d . . .
C14 C 0.6706(3) 0.91079(19) -0.06962(14) 0.0154(6) Uani 1 1 d . . .
H14 H 0.6013 0.8751 -0.1218 0.019 Uiso 1 1 calc R . .
C15 C 0.7510(3) 0.85628(19) -0.03188(13) 0.0133(6) Uani 1 1 d . . .
C16 C 0.7351(3) 0.74977(18) -0.07119(13) 0.0135(6) Uani 1 1 d . . .
C17 C 0.8250(3) 0.69910(19) -0.03334(14) 0.0133(6) Uani 1 1 d . . .
C18 C 1.0317(3) 0.90551(18) 0.16802(14) 0.0146(6) Uani 1 1 d . . .
C19 C 1.1089(4) 0.94031(19) 0.23619(14) 0.0179(6) Uani 1 1 d . . .
C20 C 1.4285(4) 0.9332(2) 0.33894(15) 0.0225(7) Uani 1 1 d . . .
H20 H 1.4753 0.9392 0.3938 0.027 Uiso 1 1 calc R . .
C21 C 1.5666(4) 1.0048(2) 0.31847(17) 0.0344(8) Uani 1 1 d . . .
H21A H 1.6721 0.9794 0.3146 0.052 Uiso 1 1 calc R . .
H21B H 1.5974 1.0737 0.3600 0.052 Uiso 1 1 calc R . .
H21C H 1.5191 1.0072 0.2676 0.052 Uiso 1 1 calc R . .
C22 C 1.4021(4) 0.8211(2) 0.28329(18) 0.0391(8) Uani 1 1 d . . .
H22A H 1.3551 0.8122 0.2288 0.059 Uiso 1 1 calc R . .
H22B H 1.3190 0.7758 0.2995 0.059 Uiso 1 1 calc R . .
H22C H 1.5153 0.8037 0.2861 0.059 Uiso 1 1 calc R . .
C23 C 1.0586(4) 0.8962(2) 0.38174(15) 0.0208(6) Uani 1 1 d . . .
H23 H 0.9846 0.9415 0.4071 0.025 Uiso 1 1 calc R . .
C24 C 1.1570(4) 0.8717(2) 0.44721(16) 0.0310(8) Uani 1 1 d . . .
H24A H 1.0716 0.8365 0.4695 0.046 Uiso 1 1 calc R . .
H24B H 1.2306 0.9355 0.4891 0.046 Uiso 1 1 calc R . .
H24C H 1.2316 0.8274 0.4248 0.046 Uiso 1 1 calc R . .
C25 C 0.9315(4) 0.7977(2) 0.31894(16) 0.0291(7) Uani 1 1 d . . .
H25A H 0.9988 0.7504 0.2934 0.044 Uiso 1 1 calc R . .
H25B H 0.8646 0.8146 0.2791 0.044 Uiso 1 1 calc R . .
H25C H 0.8500 0.7653 0.3443 0.044 Uiso 1 1 calc R . .
C26 C 1.2514(4) 1.11299(19) 0.39496(14) 0.0196(6) Uani 1 1 d . . .
H26 H 1.3404 1.1487 0.3728 0.023 Uiso 1 1 calc R . .
C27 C 1.3271(4) 1.1490(2) 0.48401(15) 0.0297(7) Uani 1 1 d . . .
H27A H 1.3488 1.2235 0.5090 0.045 Uiso 1 1 calc R . .
H27B H 1.4381 1.1302 0.4918 0.045 Uiso 1 1 calc R . .
H27C H 1.2428 1.1161 0.5081 0.045 Uiso 1 1 calc R . .
C28 C 1.0826(4) 1.1459(2) 0.38040(16) 0.0265(7) Uani 1 1 d . . .
H28A H 0.9895 1.1090 0.3983 0.040 Uiso 1 1 calc R . .
H28B H 1.0453 1.1300 0.3237 0.040 Uiso 1 1 calc R . .
H28C H 1.1051 1.2198 0.4099 0.040 Uiso 1 1 calc R . .
C29 C 0.6304(3) 0.69380(18) -0.14991(14) 0.0146(6) Uani 1 1 d . . .
C30 C 0.5397(3) 0.64760(19) -0.21544(14) 0.0158(6) Uani 1 1 d . . .
C31 C 0.3554(4) 0.69040(19) -0.34413(14) 0.0189(6) Uani 1 1 d . . .
H31 H 0.4720 0.7403 -0.3336 0.023 Uiso 1 1 calc R . .
C32 C 0.2475(4) 0.7496(2) -0.29106(16) 0.0282(7) Uani 1 1 d . . .
H32A H 0.2445 0.8117 -0.3010 0.042 Uiso 1 1 calc R . .
H32B H 0.3018 0.7684 -0.2354 0.042 Uiso 1 1 calc R . .
H32C H 0.1271 0.7064 -0.3028 0.042 Uiso 1 1 calc R . .
C33 C 0.2733(4) 0.6600(2) -0.43191(15) 0.0315(8) Uani 1 1 d . . .
H33A H 0.1535 0.6159 -0.4445 0.047 Uiso 1 1 calc R . .
H33B H 0.3447 0.6230 -0.4650 0.047 Uiso 1 1 calc R . .
H33C H 0.2694 0.7218 -0.4422 0.047 Uiso 1 1 calc R . .
C34 C 0.2111(4) 0.48433(19) -0.31563(14) 0.0192(6) Uani 1 1 d . . .
H34 H 0.2613 0.4329 -0.3018 0.023 Uiso 1 1 calc R . .
C35 C 0.1050(4) 0.5238(2) -0.25260(15) 0.0265(7) Uani 1 1 d . . .
H35A H 0.0404 0.5684 -0.2668 0.040 Uiso 1 1 calc R . .
H35B H 0.1855 0.5627 -0.2010 0.040 Uiso 1 1 calc R . .
H35C H 0.0214 0.4656 -0.2498 0.040 Uiso 1 1 calc R . .
C36 C 0.0892(4) 0.4249(2) -0.39775(15) 0.0275(7) Uani 1 1 d . . .
H36A H -0.0022 0.3696 -0.3955 0.041 Uiso 1 1 calc R . .
H36B H 0.1582 0.3958 -0.4362 0.041 Uiso 1 1 calc R . .
H36C H 0.0338 0.4715 -0.4140 0.041 Uiso 1 1 calc R . .
C37 C 0.5459(4) 0.5165(2) -0.38066(14) 0.0196(6) Uani 1 1 d . . .
H37 H 0.4731 0.4789 -0.4357 0.023 Uiso 1 1 calc R . .
C38 C 0.7058(4) 0.5943(2) -0.38392(16) 0.0281(7) Uani 1 1 d . . .
H38A H 0.7767 0.6344 -0.3303 0.042 Uiso 1 1 calc R . .
H38B H 0.6651 0.6403 -0.4064 0.042 Uiso 1 1 calc R . .
H38C H 0.7775 0.5577 -0.4172 0.042 Uiso 1 1 calc R . .
C39 C 0.6053(4) 0.4372(2) -0.35202(16) 0.0272(7) Uani 1 1 d . . .
H39A H 0.6808 0.4051 -0.3856 0.041 Uiso 1 1 calc R . .
H39B H 0.5015 0.3845 -0.3553 0.041 Uiso 1 1 calc R . .
H39C H 0.6712 0.4716 -0.2970 0.041 Uiso 1 1 calc R . .
C40 C 0.6150(4) 0.5033(2) 0.08409(17) 0.0259(7) Uani 1 1 d . . .
C41 C 0.5714(4) 0.5853(2) 0.14517(16) 0.0353(8) Uani 1 1 d . . .
H41A H 0.5315 0.6310 0.1221 0.053 Uiso 1 1 calc R . .
H41B H 0.6760 0.6244 0.1876 0.053 Uiso 1 1 calc R . .
H41C H 0.4775 0.5559 0.1669 0.053 Uiso 1 1 calc R . .
N1 N 0.8204(3) 0.59943(15) -0.07496(11) 0.0141(5) Uani 1 1 d . . .
N2 N 1.0067(3) 0.70261(15) 0.08472(11) 0.0142(5) Uani 1 1 d . . .
N3 N 0.6488(4) 0.44002(19) 0.03563(15) 0.0320(6) Uani 1 1 d . . .
O1 O 0.8373(3) 0.40498(13) -0.15528(10) 0.0233(5) 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 C19 1.844(3) . ?
Si1 C20 1.878(3) . ?
Si1 C26 1.883(3) . ?
Si1 C23 1.899(3) . ?
Si2 C30 1.841(3) . ?
Si2 C34 1.879(3) . ?
Si2 C37 1.881(3) . ?
Si2 C31 1.883(3) . ?
C1 O1 1.211(3) . ?
C1 C2 1.501(3) . ?
C1 C3 1.503(3) 2_765 ?
C2 N1 1.310(3) . ?
C2 C3 1.439(3) . ?
C3 N2 1.310(3) . ?
C3 C1 1.503(3) 2_765 ?
C4 N2 1.373(3) . ?
C4 C5 1.406(3) . ?
C4 C17 1.432(3) . ?
C5 C6 1.419(3) . ?
C5 C18 1.432(3) . ?
C6 C7 1.406(3) . ?
C6 C15 1.448(3) . ?
C7 C8 1.387(3) . ?
C8 C9 1.433(3) . ?
C8 C13 1.440(3) . ?
C9 C10 1.357(3) . ?
C10 C11 1.420(3) . ?
C11 C12 1.358(3) . ?
C12 C13 1.431(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.408(3) . ?
C15 C16 1.424(3) . ?
C16 C17 1.403(3) . ?
C16 C29 1.435(3) . ?
C17 N1 1.365(3) . ?
C18 C19 1.204(3) . ?
C20 C21 1.525(4) . ?
C20 C22 1.539(4) . ?
C23 C25 1.537(3) . ?
C23 C24 1.537(4) . ?
C26 C28 1.532(4) . ?
C26 C27 1.536(3) . ?
C29 C30 1.204(3) . ?
C31 C32 1.530(4) . ?
C31 C33 1.536(3) . ?
C34 C36 1.535(3) . ?
C34 C35 1.536(4) . ?
C37 C38 1.536(3) . ?
C37 C39 1.544(4) . ?
C40 N3 1.138(4) . ?
C40 C41 1.458(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Si1 C20 107.93(12) . . ?
C19 Si1 C26 107.33(11) . . ?
C20 Si1 C26 112.19(12) . . ?
C19 Si1 C23 107.40(12) . . ?
C20 Si1 C23 111.53(12) . . ?
C26 Si1 C23 110.23(12) . . ?
C30 Si2 C34 107.89(11) . . ?
C30 Si2 C37 106.75(12) . . ?
C34 Si2 C37 109.12(12) . . ?
C30 Si2 C31 104.36(11) . . ?
C34 Si2 C31 116.90(13) . . ?
C37 Si2 C31 111.21(12) . . ?
O1 C1 C2 121.4(2) . . ?
O1 C1 C3 121.6(2) . 2_765 ?
C2 C1 C3 117.0(2) . 2_765 ?
N1 C2 C3 121.9(2) . . ?
N1 C2 C1 116.4(2) . . ?
C3 C2 C1 121.7(2) . . ?
N2 C3 C2 122.4(2) . . ?
N2 C3 C1 116.3(2) . 2_765 ?
C2 C3 C1 121.2(2) . 2_765 ?
N2 C4 C5 118.7(2) . . ?
N2 C4 C17 120.4(2) . . ?
C5 C4 C17 121.0(2) . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 C18 118.3(2) . . ?
C6 C5 C18 122.3(2) . . ?
C7 C6 C5 121.6(2) . . ?
C7 C6 C15 118.5(2) . . ?
C5 C6 C15 119.9(2) . . ?
C8 C7 C6 122.0(2) . . ?
C7 C8 C9 122.4(2) . . ?
C7 C8 C13 119.5(2) . . ?
C9 C8 C13 118.1(2) . . ?
C10 C9 C8 121.2(2) . . ?
C9 C10 C11 120.4(2) . . ?
C12 C11 C10 120.9(2) . . ?
C11 C12 C13 120.6(2) . . ?
C14 C13 C12 122.0(2) . . ?
C14 C13 C8 119.2(2) . . ?
C12 C13 C8 118.8(2) . . ?
C13 C14 C15 121.9(2) . . ?
C14 C15 C16 121.4(2) . . ?
C14 C15 C6 119.0(2) . . ?
C16 C15 C6 119.6(2) . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 C29 119.5(2) . . ?
C15 C16 C29 120.7(2) . . ?
N1 C17 C16 118.6(2) . . ?
N1 C17 C4 121.3(2) . . ?
C16 C17 C4 120.1(2) . . ?
C19 C18 C5 175.7(3) . . ?
C18 C19 Si1 170.4(2) . . ?
C21 C20 C22 110.6(2) . . ?
C21 C20 Si1 111.9(2) . . ?
C22 C20 Si1 112.16(19) . . ?
C25 C23 C24 110.1(2) . . ?
C25 C23 Si1 113.94(18) . . ?
C24 C23 Si1 111.89(19) . . ?
C28 C26 C27 111.0(2) . . ?
C28 C26 Si1 111.28(18) . . ?
C27 C26 Si1 113.28(18) . . ?
C30 C29 C16 178.6(3) . . ?
C29 C30 Si2 177.0(2) . . ?
C32 C31 C33 110.6(2) . . ?
C32 C31 Si2 112.85(18) . . ?
C33 C31 Si2 115.23(18) . . ?
C36 C34 C35 110.9(2) . . ?
C36 C34 Si2 112.39(17) . . ?
C35 C34 Si2 115.34(18) . . ?
C38 C37 C39 110.8(2) . . ?
C38 C37 Si2 111.06(18) . . ?
C39 C37 Si2 111.38(17) . . ?
N3 C40 C41 178.9(3) . . ?
C2 N1 C17 117.0(2) . . ?
C3 N2 C4 116.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.91
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.072
