# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ljh052
_audit_block_doi                 10.5517/ccdc.csd.cc1pppjl
_database_code_depnum_ccdc_archive 'CCDC 1569980'
_audit_update_record             
;
2017-08-20 deposited with the CCDC.
2018-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H39 N O Si'
_chemical_formula_weight         445.70

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.342(12)
_cell_length_b                   10.946(6)
_cell_length_c                   13.488(7)
_cell_angle_alpha                112.290(6)
_cell_angle_beta                 104.243(8)
_cell_angle_gamma                97.077(9)
_cell_volume                     1328.9(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5176
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.51

_exptl_crystal_description       lump
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      1.114
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9787
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_process_details   SADDAB

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16176
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.98
_reflns_number_total             6232
_reflns_number_gt                4309
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0856P)²+0.2284P] 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         6232
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1819
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_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
C7 C 0.52580(18) 0.04427(19) 0.23412(15) 0.0457(4) Uani 1 1 d . . .
C23 C 0.28823(19) -0.14937(18) 0.20712(16) 0.0452(4) Uani 1 1 d . B .
C2 C 0.47024(17) 0.24183(18) 0.36670(15) 0.0405(4) Uani 1 1 d . . .
C14 C 0.62194(19) 0.2860(2) 0.44478(17) 0.0503(5) Uani 1 1 d . . .
H14A H 0.6474 0.3829 0.4884 0.075 Uiso 1 1 calc R . .
H14B H 0.6810 0.2604 0.3994 0.075 Uiso 1 1 calc R . .
H14C H 0.6311 0.2420 0.4948 0.075 Uiso 1 1 calc R . .
O1 O 0.43516(17) 0.41358(16) 0.29697(14) 0.0670(4) Uani 1 1 d . . .
N1 N 0.51486(18) 0.24151(18) 0.19410(14) 0.0551(4) Uani 1 1 d . . .
C4 C 0.21616(19) 0.0315(2) 0.35669(17) 0.0480(4) Uani 1 1 d . B .
Si1 Si 0.19886(5) 0.21315(6) 0.39055(5) 0.04787(18) Uani 1 1 d . . .
C8 C 0.5882(2) -0.0627(2) 0.23116(18) 0.0574(5) Uani 1 1 d . . .
H8 H 0.5650 -0.1151 0.2676 0.069 Uiso 1 1 calc R . .
C28 C 0.3147(3) -0.2507(2) 0.2426(2) 0.0658(6) Uani 1 1 d . . .
H28 H 0.3553 -0.2268 0.3191 0.079 Uiso 1 1 calc R . .
C25 C 0.1947(2) -0.3269(2) 0.01667(19) 0.0621(6) Uani 1 1 d . . .
H25 H 0.1550 -0.3511 -0.0600 0.075 Uiso 1 1 calc R . .
C18 C 0.0855(2) 0.2303(2) 0.2653(2) 0.0624(6) Uani 1 1 d . B .
H18 H -0.0089 0.1869 0.2540 0.075 Uiso 1 1 calc R . .
C20 C 0.1117(3) 0.1610(3) 0.1525(2) 0.0751(7) Uani 1 1 d . . .
H20A H 0.0441 0.1696 0.0940 0.113 Uiso 1 1 calc R B .
H20B H 0.1056 0.0664 0.1346 0.113 Uiso 1 1 calc R . .
H20C H 0.2017 0.2035 0.1581 0.113 Uiso 1 1 calc R . .
C3 C 0.38242(19) 0.30420(19) 0.44037(16) 0.0470(4) Uani 1 1 d . B .
H3A H 0.3863 0.3962 0.4474 0.056 Uiso 1 1 calc R . .
H3B H 0.4244 0.3106 0.5154 0.056 Uiso 1 1 calc R . .
C22 C 0.0731(2) -0.0691(2) 0.2920(2) 0.0706(7) Uani 1 1 d . . .
H22A H 0.0407 -0.0732 0.2175 0.106 Uiso 1 1 calc R B .
H22B H 0.0097 -0.0386 0.3319 0.106 Uiso 1 1 calc R . .
H22C H 0.0802 -0.1579 0.2866 0.106 Uiso 1 1 calc R . .
C11 C 0.6624(3) 0.0927(3) 0.1246(2) 0.0733(7) Uani 1 1 d . . .
H11 H 0.6877 0.1447 0.0886 0.088 Uiso 1 1 calc R . .
C12 C 0.5677(2) 0.1254(2) 0.18324(16) 0.0522(5) Uani 1 1 d . . .
C9 C 0.6846(2) -0.0925(3) 0.1747(2) 0.0731(7) Uani 1 1 d . . .
H9 H 0.7257 -0.1636 0.1740 0.088 Uiso 1 1 calc R . .
C1 C 0.46958(19) 0.3069(2) 0.28335(17) 0.0495(5) Uani 1 1 d . . .
C13 C 0.5309(3) 0.3102(3) 0.1216(2) 0.0809(8) Uani 1 1 d . . .
H13A H 0.4678 0.3677 0.1227 0.121 Uiso 1 1 calc R . .
H13B H 0.5122 0.2434 0.0456 0.121 Uiso 1 1 calc R . .
H13C H 0.6233 0.3644 0.1492 0.121 Uiso 1 1 calc R . .
C24 C 0.2276(2) -0.1909(2) 0.09249(16) 0.0496(5) Uani 1 1 d . . .
H24 H 0.2085 -0.1263 0.0656 0.060 Uiso 1 1 calc R . .
C19 C 0.0892(3) 0.3805(3) 0.2923(3) 0.0938(9) Uani 1 1 d . . .
H19A H 0.1805 0.4277 0.3048 0.141 Uiso 1 1 calc R B .
H19B H 0.0635 0.4210 0.3590 0.141 Uiso 1 1 calc R . .
H19C H 0.0261 0.3866 0.2299 0.141 Uiso 1 1 calc R . .
C10 C 0.7182(3) -0.0166(3) 0.1203(2) 0.0813(8) Uani 1 1 d . . .
H10 H 0.7795 -0.0389 0.0800 0.098 Uiso 1 1 calc R . .
C6 C 0.42748(17) 0.08731(18) 0.29766(14) 0.0394(4) Uani 1 1 d . B .
C5 C 0.31796(18) -0.00189(18) 0.28862(15) 0.0410(4) Uani 1 1 d . . .
C27 C 0.2817(3) -0.3859(2) 0.1664(2) 0.0756(7) Uani 1 1 d . . .
H27 H 0.3020 -0.4508 0.1927 0.091 Uiso 1 1 calc R . .
C26 C 0.2192(3) -0.4268(2) 0.0521(2) 0.0672(6) Uani 1 1 d . . .
C29 C 0.1820(4) -0.5755(3) -0.0316(3) 0.1067(11) Uani 1 1 d . . .
H29A H 0.1059 -0.5911 -0.0961 0.160 Uiso 1 1 calc R . .
H29B H 0.1569 -0.6318 0.0038 0.160 Uiso 1 1 calc R . .
H29C H 0.2596 -0.5974 -0.0555 0.160 Uiso 1 1 calc R . .
C21 C 0.2772(3) 0.0182(3) 0.4683(2) 0.0671(6) Uani 1 1 d . . .
H21A H 0.2153 0.0357 0.5119 0.101 Uiso 1 1 calc R B .
H21B H 0.3642 0.0829 0.5110 0.101 Uiso 1 1 calc R . .
H21C H 0.2897 -0.0721 0.4512 0.101 Uiso 1 1 calc R . .
C17 C -0.0247(3) 0.2384(4) 0.4849(3) 0.1103(12) Uani 1 1 d . . .
H17A H -0.0685 0.2059 0.4050 0.165 Uiso 1 1 calc R A 1
H17B H -0.0593 0.3132 0.5248 0.165 Uiso 1 1 calc R A 1
H17C H -0.0439 0.1664 0.5072 0.165 Uiso 1 1 calc R A 1
C15 C 0.1259(3) 0.2842(3) 0.5121(2) 0.0870(9) Uani 0.524(7) 1 d P B 1
H15 H 0.1245 0.3720 0.5089 0.104 Uiso 0.524(7) 1 calc PR B 1
C16 C 0.2183(8) 0.3398(9) 0.6272(6) 0.101(2) Uani 0.524(7) 1 d P B 1
H16A H 0.3111 0.3635 0.6280 0.152 Uiso 0.524(7) 1 calc PR B 1
H16B H 0.2101 0.2732 0.6569 0.152 Uiso 0.524(7) 1 calc PR B 1
H16C H 0.1946 0.4196 0.6730 0.152 Uiso 0.524(7) 1 calc PR B 1
C15A C 0.1259(3) 0.2842(3) 0.5121(2) 0.0870(9) Uani 0.476(7) 1 d P B 2
H15A H 0.1558 0.2289 0.5518 0.104 Uiso 0.476(7) 1 calc PR B 2
C16A C 0.1914(9) 0.4165(10) 0.6028(7) 0.101(2) Uani 0.476(7) 1 d P B 2
H16D H 0.2881 0.4358 0.6132 0.152 Uiso 0.476(7) 1 calc PR B 2
H16E H 0.1772 0.4186 0.6710 0.152 Uiso 0.476(7) 1 calc PR B 2
H16F H 0.1525 0.4837 0.5847 0.152 Uiso 0.476(7) 1 calc PR B 2


_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
C7 C8 1.397(3) . ?
C7 C12 1.400(3) . ?
C7 C6 1.494(3) . ?
C23 C24 1.382(3) . ?
C23 C28 1.395(3) . ?
C23 C5 1.508(3) . ?
C2 C6 1.530(3) . ?
C2 C3 1.536(3) . ?
C2 C1 1.541(3) . ?
C2 C14 1.555(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
O1 C1 1.223(2) . ?
N1 C1 1.374(3) . ?
N1 C12 1.416(3) . ?
N1 C13 1.468(3) . ?
C4 C22 1.549(3) . ?
C4 C5 1.550(3) . ?
C4 C21 1.552(3) . ?
C4 Si1 1.906(2) . ?
Si1 C3 1.857(3) . ?
Si1 C18 1.893(2) . ?
Si1 C15 1.909(3) . ?
C8 C9 1.395(3) . ?
C8 H8 0.9300 . ?
C28 C27 1.383(3) . ?
C28 H28 0.9300 . ?
C25 C26 1.377(3) . ?
C25 C24 1.388(3) . ?
C25 H25 0.9300 . ?
C18 C20 1.530(3) . ?
C18 C19 1.536(4) . ?
C18 H18 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C11 C10 1.379(4) . ?
C11 C12 1.402(3) . ?
C11 H11 0.9300 . ?
C9 C10 1.365(4) . ?
C9 H9 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C24 H24 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C10 H10 0.9300 . ?
C6 C5 1.349(3) . ?
C27 C26 1.382(4) . ?
C27 H27 0.9300 . ?
C26 C29 1.519(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C17 C15 1.484(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C15 C16 1.451(8) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 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
C8 C7 C12 118.02(19) . . ?
C8 C7 C6 124.56(18) . . ?
C12 C7 C6 117.12(18) . . ?
C24 C23 C28 116.76(19) . . ?
C24 C23 C5 120.61(17) . . ?
C28 C23 C5 122.58(18) . . ?
C6 C2 C3 116.58(15) . . ?
C6 C2 C1 107.54(15) . . ?
C3 C2 C1 109.01(16) . . ?
C6 C2 C14 110.13(14) . . ?
C3 C2 C14 107.77(16) . . ?
C1 C2 C14 105.24(15) . . ?
C2 C14 H14A 109.5 . . ?
C2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 N1 C12 121.68(17) . . ?
C1 N1 C13 117.4(2) . . ?
C12 N1 C13 120.0(2) . . ?
C22 C4 C5 111.79(18) . . ?
C22 C4 C21 108.49(18) . . ?
C5 C4 C21 107.09(17) . . ?
C22 C4 Si1 110.00(15) . . ?
C5 C4 Si1 109.88(12) . . ?
C21 C4 Si1 109.50(14) . . ?
C3 Si1 C18 115.27(11) . . ?
C3 Si1 C4 100.46(9) . . ?
C18 Si1 C4 112.84(10) . . ?
C3 Si1 C15 108.13(11) . . ?
C18 Si1 C15 107.19(13) . . ?
C4 Si1 C15 112.94(13) . . ?
C9 C8 C7 121.3(2) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C27 C28 C23 121.4(2) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C26 C25 C24 121.7(2) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C20 C18 C19 109.8(2) . . ?
C20 C18 Si1 116.48(16) . . ?
C19 C18 Si1 110.78(16) . . ?
C20 C18 H18 106.4 . . ?
C19 C18 H18 106.4 . . ?
Si1 C18 H18 106.4 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C3 Si1 116.84(13) . . ?
C2 C3 H3A 108.1 . . ?
Si1 C3 H3A 108.1 . . ?
C2 C3 H3B 108.1 . . ?
Si1 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C4 C22 H22A 109.5 . . ?
C4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.1(2) . . ?
C7 C12 N1 118.86(18) . . ?
C11 C12 N1 121.1(2) . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
O1 C1 N1 121.01(19) . . ?
O1 C1 C2 122.39(19) . . ?
N1 C1 C2 116.56(18) . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C24 C25 121.4(2) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C10 C11 120.8(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C5 C6 C7 122.34(17) . . ?
C5 C6 C2 128.34(16) . . ?
C7 C6 C2 109.28(15) . . ?
C6 C5 C23 119.41(16) . . ?
C6 C5 C4 126.00(16) . . ?
C23 C5 C4 114.59(15) . . ?
C26 C27 C28 121.5(2) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C25 C26 C27 117.2(2) . . ?
C25 C26 C29 121.2(3) . . ?
C27 C26 C29 121.6(3) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C21 H21A 109.5 . . ?
C4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C15 C17 121.5(4) . . ?
C16 C15 Si1 118.7(3) . . ?
C17 C15 Si1 116.6(2) . . ?
C16 C15 H15 96.0 . . ?
C17 C15 H15 96.0 . . ?
Si1 C15 H15 96.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?

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
C22 C4 Si1 C3 -169.55(15) . . . . ?
C5 C4 Si1 C3 -46.06(15) . . . . ?
C21 C4 Si1 C3 71.31(15) . . . . ?
C22 C4 Si1 C18 -46.26(18) . . . . ?
C5 C4 Si1 C18 77.23(16) . . . . ?
C21 C4 Si1 C18 -165.41(14) . . . . ?
C22 C4 Si1 C15 75.51(19) . . . . ?
C5 C4 Si1 C15 -161.00(14) . . . . ?
C21 C4 Si1 C15 -43.64(18) . . . . ?
C12 C7 C8 C9 -3.0(3) . . . . ?
C6 C7 C8 C9 -176.61(18) . . . . ?
C24 C23 C28 C27 0.0(3) . . . . ?
C5 C23 C28 C27 177.6(2) . . . . ?
C3 Si1 C18 C20 68.2(2) . . . . ?
C4 Si1 C18 C20 -46.5(2) . . . . ?
C15 Si1 C18 C20 -171.42(19) . . . . ?
C3 Si1 C18 C19 -58.3(2) . . . . ?
C4 Si1 C18 C19 -172.94(18) . . . . ?
C15 Si1 C18 C19 62.1(2) . . . . ?
C6 C2 C3 Si1 -29.0(2) . . . . ?
C1 C2 C3 Si1 92.96(17) . . . . ?
C14 C2 C3 Si1 -153.32(14) . . . . ?
C18 Si1 C3 C2 -73.89(17) . . . . ?
C4 Si1 C3 C2 47.69(16) . . . . ?
C15 Si1 C3 C2 166.21(17) . . . . ?
C8 C7 C12 C11 4.4(3) . . . . ?
C6 C7 C12 C11 178.45(18) . . . . ?
C8 C7 C12 N1 -174.39(17) . . . . ?
C6 C7 C12 N1 -0.3(3) . . . . ?
C10 C11 C12 C7 -2.3(3) . . . . ?
C10 C11 C12 N1 176.5(2) . . . . ?
C1 N1 C12 C7 25.4(3) . . . . ?
C13 N1 C12 C7 -166.05(19) . . . . ?
C1 N1 C12 C11 -153.4(2) . . . . ?
C13 N1 C12 C11 15.2(3) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C12 N1 C1 O1 173.71(18) . . . . ?
C13 N1 C1 O1 4.9(3) . . . . ?
C12 N1 C1 C2 -3.9(3) . . . . ?
C13 N1 C1 C2 -172.77(18) . . . . ?
C6 C2 C1 O1 144.61(18) . . . . ?
C3 C2 C1 O1 17.4(2) . . . . ?
C14 C2 C1 O1 -98.0(2) . . . . ?
C6 C2 C1 N1 -37.8(2) . . . . ?
C3 C2 C1 N1 -165.02(16) . . . . ?
C14 C2 C1 N1 79.6(2) . . . . ?
C28 C23 C24 C25 0.1(3) . . . . ?
C5 C23 C24 C25 -177.51(18) . . . . ?
C26 C25 C24 C23 0.8(3) . . . . ?
C8 C9 C10 C11 2.7(4) . . . . ?
C12 C11 C10 C9 -1.4(4) . . . . ?
C8 C7 C6 C5 -50.0(3) . . . . ?
C12 C7 C6 C5 136.38(19) . . . . ?
C8 C7 C6 C2 131.76(19) . . . . ?
C12 C7 C6 C2 -41.9(2) . . . . ?
C3 C2 C6 C5 3.4(3) . . . . ?
C1 C2 C6 C5 -119.3(2) . . . . ?
C14 C2 C6 C5 126.6(2) . . . . ?
C3 C2 C6 C7 -178.44(15) . . . . ?
C1 C2 C6 C7 58.87(18) . . . . ?
C14 C2 C6 C7 -55.3(2) . . . . ?
C7 C6 C5 C23 -3.3(3) . . . . ?
C2 C6 C5 C23 174.56(16) . . . . ?
C7 C6 C5 C4 175.79(16) . . . . ?
C2 C6 C5 C4 -6.3(3) . . . . ?
C24 C23 C5 C6 -77.3(2) . . . . ?
C28 C23 C5 C6 105.2(2) . . . . ?
C24 C23 C5 C4 103.4(2) . . . . ?
C28 C23 C5 C4 -74.0(2) . . . . ?
C22 C4 C5 C6 153.87(19) . . . . ?
C21 C4 C5 C6 -87.4(2) . . . . ?
Si1 C4 C5 C6 31.4(2) . . . . ?
C22 C4 C5 C23 -27.0(2) . . . . ?
C21 C4 C5 C23 91.74(19) . . . . ?
Si1 C4 C5 C23 -149.40(13) . . . . ?
C23 C28 C27 C26 -1.0(4) . . . . ?
C24 C25 C26 C27 -1.7(4) . . . . ?
C24 C25 C26 C29 179.7(2) . . . . ?
C28 C27 C26 C25 1.8(4) . . . . ?
C28 C27 C26 C29 -179.6(3) . . . . ?
C3 Si1 C15 C16 -28.1(5) . . . . ?
C18 Si1 C15 C16 -152.9(5) . . . . ?
C4 Si1 C15 C16 82.2(5) . . . . ?
C3 Si1 C15 C17 171.8(3) . . . . ?
C18 Si1 C15 C17 46.9(3) . . . . ?
C4 Si1 C15 C17 -78.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        27.98
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_ljh047_0m
_database_code_depnum_ccdc_archive 'CCDC 1570015'
_audit_update_record             
;
2017-08-21 deposited with the CCDC.
2018-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H37 N O Si3'
_chemical_formula_sum            'C30 H37 N O Si3'
_chemical_formula_weight         511.88

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.4692(7)
_cell_length_b                   11.8609(8)
_cell_length_c                   12.6888(9)
_cell_angle_alpha                109.3200(10)
_cell_angle_beta                 90.0710(10)
_cell_angle_gamma                92.8340(10)
_cell_volume                     1484.81(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9843
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.48

_exptl_crystal_description       LUMP
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      1.145
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9594
_exptl_absorpt_correction_T_max  0.9645
_exptl_absorpt_process_details   SADDAB

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18340
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6738
_reflns_number_gt                5710
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0581P)²+0.5039P] 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         6738
_refine_ls_number_parameters     323
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.002
_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 0.29509(4) 0.26478(4) 0.32849(4) 0.03716(12) Uani 1 1 d . . .
O1 O 0.31881(13) 0.59411(12) 0.21263(12) 0.0576(3) Uani 1 1 d . . .
C1 C 0.22441(16) 0.52576(14) 0.19757(13) 0.0406(3) Uani 1 1 d . . .
N1 N 0.10525(14) 0.56240(12) 0.18394(12) 0.0432(3) Uani 1 1 d . . .
C2 C 0.23615(14) 0.39480(14) 0.19168(12) 0.0361(3) Uani 1 1 d . . .
Si2 Si 0.38071(7) 0.07904(5) 0.23513(5) 0.06461(18) Uani 1 1 d U . .
Si3 Si 0.33138(5) 0.31763(4) 0.52252(4) 0.04398(13) Uani 1 1 d . . .
C3 C 0.34665(16) 0.38826(16) 0.27101(14) 0.0430(4) Uani 1 1 d . . .
H3A H 0.3600 0.4639 0.3311 0.052 Uiso 1 1 calc R . .
H3B H 0.4256 0.3698 0.2304 0.052 Uiso 1 1 calc R . .
C4 C 0.12276(15) 0.27985(14) 0.29606(13) 0.0367(3) Uani 1 1 d . . .
C5 C 0.11202(14) 0.34673(13) 0.22898(12) 0.0353(3) Uani 1 1 d . . .
C6 C -0.00616(15) 0.37718(14) 0.18378(13) 0.0380(3) Uani 1 1 d . . .
C7 C -0.11637(17) 0.30163(17) 0.15831(15) 0.0473(4) Uani 1 1 d . . .
H7 H -0.1173 0.2294 0.1723 0.057 Uiso 1 1 calc R . .
C8 C -0.22466(18) 0.3317(2) 0.11257(16) 0.0553(5) Uani 1 1 d . . .
H8 H -0.2973 0.2801 0.0958 0.066 Uiso 1 1 calc R . .
C9 C -0.22337(19) 0.4386(2) 0.09230(17) 0.0580(5) Uani 1 1 d . . .
H9 H -0.2961 0.4597 0.0626 0.070 Uiso 1 1 calc R . .
C10 C -0.11588(18) 0.51483(18) 0.11537(16) 0.0515(4) Uani 1 1 d . . .
H10 H -0.1164 0.5867 0.1010 0.062 Uiso 1 1 calc R . .
C11 C -0.00590(16) 0.48477(15) 0.16033(13) 0.0397(3) Uani 1 1 d . . .
C12 C 0.0953(2) 0.68658(17) 0.1877(2) 0.0615(5) Uani 1 1 d . . .
H12A H 0.1732 0.7318 0.2183 0.092 Uiso 1 1 calc R . .
H12B H 0.0251 0.7210 0.2339 0.092 Uiso 1 1 calc R . .
H12C H 0.0811 0.6883 0.1135 0.092 Uiso 1 1 calc R . .
C13 C 0.26727(16) 0.32434(15) 0.06946(13) 0.0419(4) Uani 1 1 d . . .
C14 C 0.3784(2) 0.3563(2) 0.02281(17) 0.0569(5) Uani 1 1 d . . .
H14 H 0.4314 0.4205 0.0654 0.068 Uiso 1 1 calc R . .
C15 C 0.4108(3) 0.2936(2) -0.0862(2) 0.0739(7) Uani 1 1 d . . .
H15 H 0.4849 0.3160 -0.1162 0.089 Uiso 1 1 calc R . .
C16 C 0.3338(3) 0.1992(2) -0.14958(19) 0.0772(7) Uani 1 1 d . . .
H16 H 0.3557 0.1571 -0.2225 0.093 Uiso 1 1 calc R . .
C17 C 0.2243(3) 0.1665(2) -0.10568(18) 0.0711(6) Uani 1 1 d . . .
H17 H 0.1721 0.1021 -0.1492 0.085 Uiso 1 1 calc R . .
C18 C 0.1904(2) 0.22881(17) 0.00371(15) 0.0535(4) Uani 1 1 d . . .
H18 H 0.1156 0.2060 0.0325 0.064 Uiso 1 1 calc R . .
C19 C 0.2998(5) -0.0036(3) 0.0995(3) 0.162(2) Uani 1 1 d U . .
H19A H 0.3162 0.0388 0.0478 0.243 Uiso 1 1 calc R . .
H19B H 0.2094 -0.0102 0.1102 0.243 Uiso 1 1 calc R . .
H19C H 0.3320 -0.0821 0.0702 0.243 Uiso 1 1 calc R . .
C20 C 0.5533(4) 0.1143(3) 0.2152(4) 0.1510(19) Uani 1 1 d U . .
H20A H 0.5872 0.1749 0.2813 0.226 Uiso 1 1 calc R . .
H20B H 0.5613 0.1426 0.1527 0.226 Uiso 1 1 calc R . .
H20C H 0.6002 0.0434 0.2013 0.226 Uiso 1 1 calc R . .
C21 C 0.3679(3) -0.0213(2) 0.3206(2) 0.0825(7) Uani 1 1 d U . .
H21A H 0.3926 -0.0997 0.2769 0.124 Uiso 1 1 calc R . .
H21B H 0.2813 -0.0260 0.3440 0.124 Uiso 1 1 calc R . .
H21C H 0.4234 0.0100 0.3851 0.124 Uiso 1 1 calc R . .
C22 C 0.4929(2) 0.2747(2) 0.5520(2) 0.0728(6) Uani 1 1 d . . .
H22A H 0.5110 0.3065 0.6309 0.109 Uiso 1 1 calc R . .
H22B H 0.5560 0.3064 0.5130 0.109 Uiso 1 1 calc R . .
H22C H 0.4950 0.1891 0.5274 0.109 Uiso 1 1 calc R . .
C23 C 0.2099(3) 0.2396(3) 0.5854(2) 0.0879(9) Uani 1 1 d . . .
H23A H 0.2106 0.1549 0.5479 0.132 Uiso 1 1 calc R . .
H23B H 0.1266 0.2666 0.5774 0.132 Uiso 1 1 calc R . .
H23C H 0.2299 0.2573 0.6632 0.132 Uiso 1 1 calc R . .
C24 C 0.3226(3) 0.4826(2) 0.5892(2) 0.0837(8) Uani 1 1 d . . .
H24A H 0.3379 0.5040 0.6681 0.126 Uiso 1 1 calc R . .
H24B H 0.2391 0.5058 0.5758 0.126 Uiso 1 1 calc R . .
H24C H 0.3860 0.5228 0.5579 0.126 Uiso 1 1 calc R . .
C25 C 0.01681(15) 0.23173(16) 0.34935(14) 0.0440(4) Uani 1 1 d . . .
C26 C 0.0028(2) 0.1100(2) 0.3329(2) 0.0658(6) Uani 1 1 d . . .
H26 H 0.0552 0.0574 0.2830 0.079 Uiso 1 1 calc R . .
C27 C -0.0889(3) 0.0666(3) 0.3906(3) 0.0938(9) Uani 1 1 d . . .
H27 H -0.0989 -0.0152 0.3780 0.113 Uiso 1 1 calc R . .
C28 C -0.1648(3) 0.1434(4) 0.4660(3) 0.1011(11) Uani 1 1 d . . .
H28 H -0.2255 0.1139 0.5050 0.121 Uiso 1 1 calc R . .
C29 C -0.1513(2) 0.2638(3) 0.4839(2) 0.0875(8) Uani 1 1 d . . .
H29 H -0.2026 0.3160 0.5355 0.105 Uiso 1 1 calc R . .
C30 C -0.06117(19) 0.3082(2) 0.42521(18) 0.0617(5) Uani 1 1 d . . .
H30 H -0.0533 0.3900 0.4371 0.074 Uiso 1 1 calc R . .


_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 C4 1.8802(16) . ?
Si1 C3 1.8968(16) . ?
Si1 Si2 2.3519(7) . ?
Si1 Si3 2.3563(6) . ?
O1 C1 1.220(2) . ?
C1 N1 1.370(2) . ?
C1 C2 1.541(2) . ?
N1 C11 1.415(2) . ?
N1 C12 1.467(2) . ?
C2 C5 1.531(2) . ?
C2 C13 1.543(2) . ?
C2 C3 1.554(2) . ?
Si2 C19 1.854(4) . ?
Si2 C21 1.857(2) . ?
Si2 C20 1.871(4) . ?
Si3 C22 1.863(2) . ?
Si3 C24 1.864(2) . ?
Si3 C23 1.867(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.350(2) . ?
C4 C25 1.486(2) . ?
C5 C6 1.473(2) . ?
C6 C7 1.394(2) . ?
C6 C11 1.403(2) . ?
C7 C8 1.387(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(2) . ?
C10 H10 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.382(3) . ?
C13 C14 1.398(2) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
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 C30 1.383(3) . ?
C25 C26 1.389(3) . ?
C26 C27 1.388(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.369(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.391(3) . ?
C29 H29 0.9300 . ?
C30 H30 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
C4 Si1 C3 90.73(7) . . ?
C4 Si1 Si2 116.31(6) . . ?
C3 Si1 Si2 114.37(6) . . ?
C4 Si1 Si3 111.01(5) . . ?
C3 Si1 Si3 113.19(6) . . ?
Si2 Si1 Si3 110.11(3) . . ?
O1 C1 N1 121.17(15) . . ?
O1 C1 C2 120.80(15) . . ?
N1 C1 C2 118.02(13) . . ?
C1 N1 C11 123.18(13) . . ?
C1 N1 C12 117.64(15) . . ?
C11 N1 C12 119.08(15) . . ?
C5 C2 C1 110.41(13) . . ?
C5 C2 C13 112.13(13) . . ?
C1 C2 C13 106.29(12) . . ?
C5 C2 C3 108.43(12) . . ?
C1 C2 C3 109.31(13) . . ?
C13 C2 C3 110.25(13) . . ?
C19 Si2 C21 106.35(17) . . ?
C19 Si2 C20 110.9(2) . . ?
C21 Si2 C20 109.44(17) . . ?
C19 Si2 Si1 113.68(13) . . ?
C21 Si2 Si1 111.18(9) . . ?
C20 Si2 Si1 105.28(11) . . ?
C22 Si3 C24 108.53(13) . . ?
C22 Si3 C23 108.25(13) . . ?
C24 Si3 C23 109.38(15) . . ?
C22 Si3 Si1 110.46(9) . . ?
C24 Si3 Si1 109.56(9) . . ?
C23 Si3 Si1 110.61(8) . . ?
C2 C3 Si1 105.97(10) . . ?
C2 C3 H3A 110.5 . . ?
Si1 C3 H3A 110.5 . . ?
C2 C3 H3B 110.5 . . ?
Si1 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C5 C4 C25 126.84(14) . . ?
C5 C4 Si1 111.33(11) . . ?
C25 C4 Si1 121.58(11) . . ?
C4 C5 C6 127.68(14) . . ?
C4 C5 C2 117.28(13) . . ?
C6 C5 C2 115.02(12) . . ?
C7 C6 C11 118.38(15) . . ?
C7 C6 C5 123.13(14) . . ?
C11 C6 C5 118.42(14) . . ?
C8 C7 C6 121.51(17) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C9 C8 C7 119.21(18) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.87(17) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 120.34(17) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 119.66(16) . . ?
C10 C11 N1 120.75(15) . . ?
C6 C11 N1 119.59(14) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 118.04(17) . . ?
C18 C13 C2 122.65(15) . . ?
C14 C13 C2 119.30(16) . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 120.4(2) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 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 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 118.63(18) . . ?
C30 C25 C4 120.59(16) . . ?
C26 C25 C4 120.44(18) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 119.9(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.5(2) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?

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
O1 C1 N1 C11 176.50(15) . . . . ?
C2 C1 N1 C11 -2.7(2) . . . . ?
O1 C1 N1 C12 0.2(2) . . . . ?
C2 C1 N1 C12 -178.96(15) . . . . ?
O1 C1 C2 C5 152.48(15) . . . . ?
N1 C1 C2 C5 -28.36(18) . . . . ?
O1 C1 C2 C13 -85.68(18) . . . . ?
N1 C1 C2 C13 93.47(16) . . . . ?
O1 C1 C2 C3 33.3(2) . . . . ?
N1 C1 C2 C3 -147.55(14) . . . . ?
C4 Si1 Si2 C19 26.3(2) . . . . ?
C3 Si1 Si2 C19 -77.6(2) . . . . ?
Si3 Si1 Si2 C19 153.67(19) . . . . ?
C4 Si1 Si2 C21 -93.68(12) . . . . ?
C3 Si1 Si2 C21 162.46(12) . . . . ?
Si3 Si1 Si2 C21 33.69(12) . . . . ?
C4 Si1 Si2 C20 147.90(18) . . . . ?
C3 Si1 Si2 C20 44.05(18) . . . . ?
Si3 Si1 Si2 C20 -84.72(18) . . . . ?
C4 Si1 Si3 C22 169.08(10) . . . . ?
C3 Si1 Si3 C22 -90.59(11) . . . . ?
Si2 Si1 Si3 C22 38.82(9) . . . . ?
C4 Si1 Si3 C24 -71.41(12) . . . . ?
C3 Si1 Si3 C24 28.92(12) . . . . ?
Si2 Si1 Si3 C24 158.33(11) . . . . ?
C4 Si1 Si3 C23 49.25(13) . . . . ?
C3 Si1 Si3 C23 149.58(13) . . . . ?
Si2 Si1 Si3 C23 -81.01(12) . . . . ?
C5 C2 C3 Si1 25.39(15) . . . . ?
C1 C2 C3 Si1 145.80(11) . . . . ?
C13 C2 C3 Si1 -97.71(13) . . . . ?
C4 Si1 C3 C2 -21.71(12) . . . . ?
Si2 Si1 C3 C2 97.79(11) . . . . ?
Si3 Si1 C3 C2 -135.01(10) . . . . ?
C3 Si1 C4 C5 12.84(13) . . . . ?
Si2 Si1 C4 C5 -104.97(11) . . . . ?
Si3 Si1 C4 C5 128.10(11) . . . . ?
C3 Si1 C4 C25 -161.77(14) . . . . ?
Si2 Si1 C4 C25 80.41(14) . . . . ?
Si3 Si1 C4 C25 -46.52(14) . . . . ?
C25 C4 C5 C6 -6.8(3) . . . . ?
Si1 C4 C5 C6 178.90(13) . . . . ?
C25 C4 C5 C2 175.04(15) . . . . ?
Si1 C4 C5 C2 0.77(18) . . . . ?
C1 C2 C5 C4 -137.67(14) . . . . ?
C13 C2 C5 C4 104.01(16) . . . . ?
C3 C2 C5 C4 -17.95(19) . . . . ?
C1 C2 C5 C6 43.96(17) . . . . ?
C13 C2 C5 C6 -74.36(17) . . . . ?
C3 C2 C5 C6 163.68(14) . . . . ?
C4 C5 C6 C7 -31.5(3) . . . . ?
C2 C5 C6 C7 146.65(16) . . . . ?
C4 C5 C6 C11 151.56(16) . . . . ?
C2 C5 C6 C11 -30.3(2) . . . . ?
C11 C6 C7 C8 -1.0(3) . . . . ?
C5 C6 C7 C8 -177.96(17) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C6 -1.1(3) . . . . ?
C9 C10 C11 N1 179.77(17) . . . . ?
C7 C6 C11 C10 1.7(2) . . . . ?
C5 C6 C11 C10 178.77(15) . . . . ?
C7 C6 C11 N1 -179.16(15) . . . . ?
C5 C6 C11 N1 -2.1(2) . . . . ?
C1 N1 C11 C10 -161.03(16) . . . . ?
C12 N1 C11 C10 15.2(2) . . . . ?
C1 N1 C11 C6 19.8(2) . . . . ?
C12 N1 C11 C6 -163.90(16) . . . . ?
C5 C2 C13 C18 -0.4(2) . . . . ?
C1 C2 C13 C18 -121.11(17) . . . . ?
C3 C2 C13 C18 120.54(17) . . . . ?
C5 C2 C13 C14 -179.39(15) . . . . ?
C1 C2 C13 C14 59.88(19) . . . . ?
C3 C2 C13 C14 -58.48(19) . . . . ?
C18 C13 C14 C15 -0.2(3) . . . . ?
C2 C13 C14 C15 178.84(17) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C14 C13 C18 C17 0.4(3) . . . . ?
C2 C13 C18 C17 -178.63(17) . . . . ?
C16 C17 C18 C13 -0.3(3) . . . . ?
C5 C4 C25 C30 -62.1(2) . . . . ?
Si1 C4 C25 C30 111.60(17) . . . . ?
C5 C4 C25 C26 124.7(2) . . . . ?
Si1 C4 C25 C26 -61.6(2) . . . . ?
C30 C25 C26 C27 0.9(3) . . . . ?
C4 C25 C26 C27 174.2(2) . . . . ?
C25 C26 C27 C28 -1.3(4) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C26 C25 C30 C29 0.2(3) . . . . ?
C4 C25 C30 C29 -173.09(19) . . . . ?
C28 C29 C30 C25 -0.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.042
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent:  n-hexane and dichloromethane'
####################################################################### 
# 
# 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_ljh046
_database_code_depnum_ccdc_archive 'CCDC 1569934'
_audit_update_record             
;
2017-08-20 deposited with the CCDC.
2018-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H33 N O S Si3'
_chemical_formula_sum            'C23 H33 N O S Si3'
_chemical_formula_weight         455.83

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.2467(12)
_cell_length_b                   12.7713(10)
_cell_length_c                   14.1931(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.9210(10)
_cell_angle_gamma                90.00
_cell_volume                     2563.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7880
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.58

_exptl_crystal_description       lump
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      1.181
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9357
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_process_details   SADDAB

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15319
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         27.63
_reflns_number_total             5887
_reflns_number_gt                4941
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0671P)²+2.2476P] 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         5887
_refine_ls_number_parameters     263
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001

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 0.81736(4) 0.90931(4) 0.71986(4) 0.03459(16) Uani 1 1 d . . .
O1 O 0.61282(15) 0.98975(17) 0.84728(17) 0.0645(5) Uani 1 1 d . . .
N1 N 0.57694(14) 1.13089(18) 0.74501(17) 0.0487(5) Uani 1 1 d . . .
C1 C 0.63758(17) 1.05513(18) 0.79999(18) 0.0415(5) Uani 1 1 d . . .
Si2 Si 0.97611(5) 0.85864(5) 0.77926(6) 0.04608(18) Uani 1 1 d . . .
C2 C 0.73830(15) 1.06022(17) 0.80314(16) 0.0353(4) Uani 1 1 d . . .
Si3 Si 0.71139(5) 0.78559(5) 0.61812(6) 0.04663(19) Uani 1 1 d . . .
C3 C 0.7866(2) 0.9525(2) 0.83066(19) 0.0525(6) Uani 1 1 d . . .
H3A H 0.7443 0.9024 0.8429 0.063 Uiso 1 1 calc R . .
H3B H 0.8434 0.9578 0.8915 0.063 Uiso 1 1 calc R . .
C4 C 0.77833(15) 1.03713(16) 0.65153(15) 0.0327(4) Uani 1 1 d . A .
C5 C 0.73636(15) 1.09728(16) 0.70012(15) 0.0326(4) Uani 1 1 d . . .
C6 C 0.68252(15) 1.19463(16) 0.66510(16) 0.0340(4) Uani 1 1 d . . .
C7 C 0.70705(18) 1.27253(18) 0.61117(18) 0.0429(5) Uani 1 1 d . . .
H7 H 0.7612 1.2646 0.5963 0.052 Uiso 1 1 calc R . .
C8 C 0.6524(2) 1.36167(19) 0.5791(2) 0.0514(6) Uani 1 1 d . . .
H8 H 0.6689 1.4126 0.5419 0.062 Uiso 1 1 calc R . .
C9 C 0.5737(2) 1.3742(2) 0.6030(2) 0.0549(7) Uani 1 1 d . . .
H9 H 0.5365 1.4338 0.5812 0.066 Uiso 1 1 calc R . .
C10 C 0.54901(18) 1.3001(2) 0.6583(2) 0.0513(6) Uani 1 1 d . . .
H10 H 0.4961 1.3104 0.6749 0.062 Uiso 1 1 calc R . .
C11 C 0.60269(15) 1.20930(17) 0.69003(17) 0.0388(5) Uani 1 1 d . . .
C12 C 0.4821(2) 1.1320(3) 0.7478(3) 0.0875(12) Uani 1 1 d . . .
H12A H 0.4461 1.1880 0.7060 0.131 Uiso 1 1 calc R . .
H12B H 0.4865 1.1422 0.8165 0.131 Uiso 1 1 calc R . .
H12C H 0.4513 1.0665 0.7228 0.131 Uiso 1 1 calc R . .
C13 C 0.79025(19) 1.1406(2) 0.88595(18) 0.0496(6) Uani 1 1 d . . .
H13A H 0.8546 1.1468 0.8911 0.074 Uiso 1 1 calc R . .
H13B H 0.7890 1.1178 0.9499 0.074 Uiso 1 1 calc R . .
H13C H 0.7595 1.2074 0.8685 0.074 Uiso 1 1 calc R . .
C14 C 1.0553(2) 0.9743(3) 0.8242(3) 0.0772(10) Uani 1 1 d . . .
H14A H 1.0386 1.0121 0.8735 0.116 Uiso 1 1 calc R . .
H14B H 1.0485 1.0192 0.7676 0.116 Uiso 1 1 calc R . .
H14C H 1.1198 0.9511 0.8546 0.116 Uiso 1 1 calc R . .
C15 C 0.9902(2) 0.7700(3) 0.8886(3) 0.0782(10) Uani 1 1 d . . .
H15A H 0.9738 0.8071 0.9386 0.117 Uiso 1 1 calc R . .
H15B H 1.0546 0.7467 0.9183 0.117 Uiso 1 1 calc R . .
H15C H 0.9493 0.7105 0.8652 0.117 Uiso 1 1 calc R . .
C16 C 1.0090(3) 0.7851(3) 0.6840(3) 0.0791(10) Uani 1 1 d . . .
H16A H 1.0018 0.8297 0.6272 0.119 Uiso 1 1 calc R . .
H16B H 0.9686 0.7251 0.6613 0.119 Uiso 1 1 calc R . .
H16C H 1.0736 0.7625 0.7145 0.119 Uiso 1 1 calc R . .
C17 C 0.7241(3) 0.6600(2) 0.6888(3) 0.0790(10) Uani 1 1 d . . .
H17A H 0.7134 0.6721 0.7504 0.119 Uiso 1 1 calc R . .
H17B H 0.7867 0.6328 0.7048 0.119 Uiso 1 1 calc R . .
H17C H 0.6786 0.6104 0.6475 0.119 Uiso 1 1 calc R . .
C18 C 0.7326(2) 0.7603(3) 0.4988(3) 0.0751(9) Uani 1 1 d . . .
H18A H 0.7265 0.8246 0.4618 0.113 Uiso 1 1 calc R . .
H18B H 0.6871 0.7106 0.4578 0.113 Uiso 1 1 calc R . .
H18C H 0.7951 0.7327 0.5154 0.113 Uiso 1 1 calc R . .
C19 C 0.5904(2) 0.8420(3) 0.5869(3) 0.0689(8) Uani 1 1 d . . .
H19A H 0.5801 0.8552 0.6486 0.103 Uiso 1 1 calc R . .
H19B H 0.5439 0.7934 0.5457 0.103 Uiso 1 1 calc R . .
H19C H 0.5852 0.9065 0.5504 0.103 Uiso 1 1 calc R . .
C20 C 0.77854(17) 1.05104(16) 0.54913(16) 0.0385(5) Uani 1 1 d . . .
S1 S 0.68586(9) 1.08434(9) 0.44613(8) 0.0629(8) Uani 0.624(3) 1 d P A 1
C21 C 0.86714(12) 1.01897(13) 0.52126(11) 0.081(4) Uani 0.624(3) 1 d PU A 1
H21 H 0.9270 0.9964 0.5632 0.097 Uiso 0.624(3) 1 calc PR A 1
C21A C 0.68586(9) 1.08434(9) 0.44613(8) 0.081(4) Uani 0.376(3) 1 d PU A 2
H21A H 0.6249 1.1060 0.4369 0.097 Uiso 0.376(3) 1 calc PR A 2
S1A S 0.86714(12) 1.01897(13) 0.52126(11) 0.0629(8) Uani 0.376(3) 1 d P A 2
C22 C 0.8269(3) 1.0353(3) 0.4088(3) 0.0789(11) Uani 1 1 d . . .
H22 H 0.8629 1.0242 0.3694 0.095 Uiso 1 1 calc R A 1
C23 C 0.7387(3) 1.0660(2) 0.3682(2) 0.0765(11) Uani 1 1 d . A .
H23 H 0.7084 1.0765 0.2987 0.092 Uiso 1 1 calc R B 1


_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 C4 1.878(2) . ?
Si1 C3 1.883(2) . ?
Si1 Si3 2.3346(9) . ?
Si1 Si2 2.3376(9) . ?
O1 C1 1.216(3) . ?
N1 C1 1.364(3) . ?
N1 C11 1.412(3) . ?
N1 C12 1.462(3) . ?
C1 C2 1.521(3) . ?
Si2 C16 1.862(3) . ?
Si2 C14 1.863(3) . ?
Si2 C15 1.868(3) . ?
C2 C5 1.527(3) . ?
C2 C13 1.539(3) . ?
C2 C3 1.540(3) . ?
Si3 C17 1.863(3) . ?
Si3 C18 1.867(3) . ?
Si3 C19 1.873(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.343(3) . ?
C4 C20 1.465(3) . ?
C5 C6 1.470(3) . ?
C6 C7 1.389(3) . ?
C6 C11 1.401(3) . ?
C7 C8 1.383(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.369(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(3) . ?
C10 H10 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.596(3) . ?
C20 S1 1.665(3) . ?
S1 C23 1.610(4) . ?
C21 C22 1.495(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.310(6) . ?
C22 H22 0.9300 . ?
C23 H23 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
C4 Si1 C3 92.69(10) . . ?
C4 Si1 Si3 104.84(7) . . ?
C3 Si1 Si3 112.60(11) . . ?
C4 Si1 Si2 120.84(7) . . ?
C3 Si1 Si2 109.07(10) . . ?
Si3 Si1 Si2 114.83(3) . . ?
C1 N1 C11 123.38(19) . . ?
C1 N1 C12 117.2(2) . . ?
C11 N1 C12 119.3(2) . . ?
O1 C1 N1 121.3(2) . . ?
O1 C1 C2 122.1(2) . . ?
N1 C1 C2 116.59(19) . . ?
C16 Si2 C14 109.42(18) . . ?
C16 Si2 C15 108.59(18) . . ?
C14 Si2 C15 109.72(18) . . ?
C16 Si2 Si1 113.64(12) . . ?
C14 Si2 Si1 110.84(12) . . ?
C15 Si2 Si1 104.46(12) . . ?
C1 C2 C5 109.07(18) . . ?
C1 C2 C13 106.08(18) . . ?
C5 C2 C13 110.18(18) . . ?
C1 C2 C3 110.6(2) . . ?
C5 C2 C3 110.86(17) . . ?
C13 C2 C3 109.9(2) . . ?
C17 Si3 C18 108.74(18) . . ?
C17 Si3 C19 110.72(16) . . ?
C18 Si3 C19 109.91(17) . . ?
C17 Si3 Si1 109.93(13) . . ?
C18 Si3 Si1 111.34(12) . . ?
C19 Si3 Si1 106.19(11) . . ?
C2 C3 Si1 107.13(15) . . ?
C2 C3 H3A 110.3 . . ?
Si1 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
Si1 C3 H3B 110.3 . . ?
H3A C3 H3B 108.5 . . ?
C5 C4 C20 128.15(19) . . ?
C5 C4 Si1 110.59(15) . . ?
C20 C4 Si1 119.99(15) . . ?
C4 C5 C6 128.51(19) . . ?
C4 C5 C2 118.15(18) . . ?
C6 C5 C2 113.25(17) . . ?
C7 C6 C11 118.8(2) . . ?
C7 C6 C5 124.11(19) . . ?
C11 C6 C5 117.10(19) . . ?
C8 C7 C6 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 119.4(2) . . ?
C10 C11 N1 121.2(2) . . ?
C6 C11 N1 119.4(2) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 C21 122.01(18) . . ?
C4 C20 S1 125.90(18) . . ?
C21 C20 S1 111.55(14) . . ?
C23 S1 C20 95.04(17) . . ?
C22 C21 C20 100.4(2) . . ?
C22 C21 H21 129.8 . . ?
C20 C21 H21 129.8 . . ?
C23 C22 C21 117.1(3) . . ?
C23 C22 H22 121.4 . . ?
C21 C22 H22 121.4 . . ?
C22 C23 S1 115.8(2) . . ?
C22 C23 H23 122.1 . . ?
S1 C23 H23 122.1 . . ?

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
C11 N1 C1 O1 179.1(2) . . . . ?
C12 N1 C1 O1 1.8(4) . . . . ?
C11 N1 C1 C2 2.0(3) . . . . ?
C12 N1 C1 C2 -175.3(3) . . . . ?
C4 Si1 Si2 C16 -88.36(16) . . . . ?
C3 Si1 Si2 C16 166.32(17) . . . . ?
Si3 Si1 Si2 C16 38.87(15) . . . . ?
C4 Si1 Si2 C14 35.35(17) . . . . ?
C3 Si1 Si2 C14 -69.97(17) . . . . ?
Si3 Si1 Si2 C14 162.58(14) . . . . ?
C4 Si1 Si2 C15 153.46(15) . . . . ?
C3 Si1 Si2 C15 48.14(16) . . . . ?
Si3 Si1 Si2 C15 -79.31(14) . . . . ?
O1 C1 C2 C5 146.6(2) . . . . ?
N1 C1 C2 C5 -36.3(3) . . . . ?
O1 C1 C2 C13 -94.7(3) . . . . ?
N1 C1 C2 C13 82.3(2) . . . . ?
O1 C1 C2 C3 24.5(3) . . . . ?
N1 C1 C2 C3 -158.5(2) . . . . ?
C4 Si1 Si3 C17 -167.73(14) . . . . ?
C3 Si1 Si3 C17 -68.36(15) . . . . ?
Si2 Si1 Si3 C17 57.28(13) . . . . ?
C4 Si1 Si3 C18 71.71(15) . . . . ?
C3 Si1 Si3 C18 171.08(16) . . . . ?
Si2 Si1 Si3 C18 -63.28(14) . . . . ?
C4 Si1 Si3 C19 -47.91(14) . . . . ?
C3 Si1 Si3 C19 51.46(15) . . . . ?
Si2 Si1 Si3 C19 177.10(13) . . . . ?
C1 C2 C3 Si1 118.19(19) . . . . ?
C5 C2 C3 Si1 -2.9(3) . . . . ?
C13 C2 C3 Si1 -125.00(19) . . . . ?
C4 Si1 C3 C2 5.57(19) . . . . ?
Si3 Si1 C3 C2 -101.72(18) . . . . ?
Si2 Si1 C3 C2 129.58(16) . . . . ?
C3 Si1 C4 C5 -7.39(19) . . . . ?
Si3 Si1 C4 C5 106.84(15) . . . . ?
Si2 Si1 C4 C5 -121.54(14) . . . . ?
C3 Si1 C4 C20 -175.5(2) . . . . ?
Si3 Si1 C4 C20 -61.29(18) . . . . ?
Si2 Si1 C4 C20 70.33(19) . . . . ?
C20 C4 C5 C6 -2.4(4) . . . . ?
Si1 C4 C5 C6 -169.27(18) . . . . ?
C20 C4 C5 C2 174.1(2) . . . . ?
Si1 C4 C5 C2 7.1(2) . . . . ?
C1 C2 C5 C4 -124.8(2) . . . . ?
C13 C2 C5 C4 119.1(2) . . . . ?
C3 C2 C5 C4 -2.8(3) . . . . ?
C1 C2 C5 C6 52.1(2) . . . . ?
C13 C2 C5 C6 -63.9(2) . . . . ?
C3 C2 C5 C6 174.1(2) . . . . ?
C4 C5 C6 C7 -39.4(3) . . . . ?
C2 C5 C6 C7 144.0(2) . . . . ?
C4 C5 C6 C11 141.8(2) . . . . ?
C2 C5 C6 C11 -34.7(3) . . . . ?
C11 C6 C7 C8 -2.2(3) . . . . ?
C5 C6 C7 C8 179.0(2) . . . . ?
C6 C7 C8 C9 1.3(4) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C8 C9 C10 C11 -1.2(4) . . . . ?
C9 C10 C11 C6 0.3(4) . . . . ?
C9 C10 C11 N1 -178.4(2) . . . . ?
C7 C6 C11 C10 1.4(3) . . . . ?
C5 C6 C11 C10 -179.8(2) . . . . ?
C7 C6 C11 N1 -179.9(2) . . . . ?
C5 C6 C11 N1 -1.1(3) . . . . ?
C1 N1 C11 C10 -162.4(2) . . . . ?
C12 N1 C11 C10 14.9(4) . . . . ?
C1 N1 C11 C6 18.9(3) . . . . ?
C12 N1 C11 C6 -163.8(3) . . . . ?
C5 C4 C20 C21 146.5(2) . . . . ?
Si1 C4 C20 C21 -47.7(3) . . . . ?
C5 C4 C20 S1 -42.7(3) . . . . ?
Si1 C4 C20 S1 123.15(17) . . . . ?
C4 C20 S1 C23 -172.0(2) . . . . ?
C21 C20 S1 C23 -0.38(19) . . . . ?
C4 C20 C21 C22 173.0(2) . . . . ?
S1 C20 C21 C22 0.9(2) . . . . ?
C20 C21 C22 C23 -1.3(4) . . . . ?
C21 C22 C23 S1 1.2(4) . . . . ?
C20 S1 C23 C22 -0.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.067
