# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_f131222a
_database_code_depnum_ccdc_archive 'CCDC 1056194'
_audit_update_record             
;
2015-03-26 deposited with the CCDC.
2015-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H50 O2 Si5'
_chemical_formula_weight         535.11

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'
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           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   9.661(10)
_cell_length_b                   18.921(19)
_cell_length_c                   35.70(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6526(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1967
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      17.13

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    0.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38614
_diffrn_reflns_av_R_equivalents  0.1437
_diffrn_reflns_av_sigmaI/netI    0.1154
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         27.60
_reflns_number_total             7451
_reflns_number_gt                3060
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0691P)²+0.0000P] 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         7451
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1735
_refine_ls_wR_factor_gt          0.1258
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.944
_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 0.41630(10) 0.07054(5) 0.12250(3) 0.0433(3) Uani 1 1 d . . .
Si2 Si 0.37477(12) -0.08108(6) 0.15544(3) 0.0623(3) Uani 1 1 d . . .
Si3 Si 0.67631(11) -0.03508(6) 0.13693(3) 0.0605(3) Uani 1 1 d . . .
Si4 Si 0.51579(13) 0.17315(6) 0.05606(3) 0.0658(4) Uani 1 1 d . . .
Si5 Si 0.23327(12) 0.09553(7) 0.05056(3) 0.0650(4) Uani 1 1 d . . .
C1 C 0.4874(3) -0.02251(17) 0.12365(9) 0.0447(8) Uani 1 1 d . . .
C2 C 0.4662(4) -0.04242(18) 0.08105(10) 0.0561(10) Uani 1 1 d . . .
H2A H 0.5298 -0.0800 0.0743 0.067 Uiso 1 1 calc R . .
H2B H 0.3727 -0.0598 0.0774 0.067 Uiso 1 1 calc R . .
C3 C 0.4909(4) 0.02151(18) 0.05546(9) 0.0540(10) Uani 1 1 d . . .
H3A H 0.4565 0.0110 0.0305 0.065 Uiso 1 1 calc R . .
H3B H 0.5895 0.0304 0.0536 0.065 Uiso 1 1 calc R . .
C4 C 0.4164(3) 0.08973(17) 0.07082(9) 0.0478(9) Uani 1 1 d . . .
C5 C 0.1965(4) -0.0949(2) 0.13664(13) 0.0864(14) Uani 1 1 d . . .
H5A H 0.1466 -0.1264 0.1528 0.130 Uiso 1 1 calc R . .
H5B H 0.2021 -0.1150 0.1120 0.130 Uiso 1 1 calc R . .
H5C H 0.1492 -0.0503 0.1354 0.130 Uiso 1 1 calc R . .
C6 C 0.3566(5) -0.0438(2) 0.20377(11) 0.0831(14) Uani 1 1 d . . .
H6A H 0.3601 0.0068 0.2026 0.125 Uiso 1 1 calc R . .
H6B H 0.4308 -0.0608 0.2192 0.125 Uiso 1 1 calc R . .
H6C H 0.2696 -0.0584 0.2143 0.125 Uiso 1 1 calc R . .
C7 C 0.4472(5) -0.1731(2) 0.15983(14) 0.0961(16) Uani 1 1 d . . .
H7A H 0.3863 -0.2013 0.1750 0.144 Uiso 1 1 calc R . .
H7B H 0.5368 -0.1710 0.1714 0.144 Uiso 1 1 calc R . .
H7C H 0.4553 -0.1939 0.1354 0.144 Uiso 1 1 calc R . .
C8 C 0.7036(5) -0.0310(2) 0.18828(12) 0.0901(15) Uani 1 1 d . . .
H8A H 0.8010 -0.0326 0.1936 0.135 Uiso 1 1 calc R . .
H8B H 0.6587 -0.0705 0.2000 0.135 Uiso 1 1 calc R . .
H8C H 0.6654 0.0121 0.1979 0.135 Uiso 1 1 calc R . .
C9 C 0.7441(5) -0.1217(2) 0.11899(13) 0.0843(14) Uani 1 1 d . . .
H9A H 0.8162 -0.1384 0.1353 0.126 Uiso 1 1 calc R . .
H9B H 0.7805 -0.1154 0.0942 0.126 Uiso 1 1 calc R . .
H9C H 0.6703 -0.1557 0.1183 0.126 Uiso 1 1 calc R . .
C10 C 0.7975(4) 0.0309(2) 0.11627(13) 0.0856(14) Uani 1 1 d . . .
H10A H 0.7747 0.0772 0.1254 0.128 Uiso 1 1 calc R . .
H10B H 0.7895 0.0301 0.0895 0.128 Uiso 1 1 calc R . .
H10C H 0.8907 0.0194 0.1233 0.128 Uiso 1 1 calc R . .
C11 C 0.6732(5) 0.1926(2) 0.08378(14) 0.0984(16) Uani 1 1 d . . .
H11A H 0.7390 0.1551 0.0806 0.148 Uiso 1 1 calc R . .
H11B H 0.6491 0.1966 0.1098 0.148 Uiso 1 1 calc R . .
H11C H 0.7132 0.2363 0.0753 0.148 Uiso 1 1 calc R . .
C12 C 0.5803(6) 0.1634(3) 0.00675(13) 0.121(2) Uani 1 1 d . . .
H12A H 0.6055 0.2090 -0.0029 0.181 Uiso 1 1 calc R . .
H12B H 0.5087 0.1433 -0.0086 0.181 Uiso 1 1 calc R . .
H12C H 0.6598 0.1329 0.0065 0.181 Uiso 1 1 calc R . .
C13 C 0.4119(5) 0.2559(2) 0.06061(17) 0.123(2) Uani 1 1 d . . .
H13A H 0.4705 0.2960 0.0563 0.184 Uiso 1 1 calc R . .
H13B H 0.3733 0.2585 0.0853 0.184 Uiso 1 1 calc R . .
H13C H 0.3385 0.2555 0.0425 0.184 Uiso 1 1 calc R . .
C14 C 0.2377(5) 0.1188(3) -0.00074(12) 0.1006(16) Uani 1 1 d . . .
H14A H 0.1449 0.1204 -0.0103 0.151 Uiso 1 1 calc R . .
H14B H 0.2897 0.0837 -0.0141 0.151 Uiso 1 1 calc R . .
H14C H 0.2806 0.1641 -0.0039 0.151 Uiso 1 1 calc R . .
C15 C 0.1200(5) 0.1617(3) 0.07484(13) 0.0967(16) Uani 1 1 d . . .
H15A H 0.0724 0.1897 0.0565 0.145 Uiso 1 1 calc R . .
H15B H 0.1760 0.1918 0.0903 0.145 Uiso 1 1 calc R . .
H15C H 0.0536 0.1374 0.0902 0.145 Uiso 1 1 calc R . .
C16 C 0.1401(4) 0.0091(2) 0.05064(13) 0.0931(15) Uani 1 1 d . . .
H16A H 0.1254 -0.0060 0.0760 0.140 Uiso 1 1 calc R . .
H16B H 0.1946 -0.0256 0.0377 0.140 Uiso 1 1 calc R . .
H16C H 0.0525 0.0144 0.0383 0.140 Uiso 1 1 calc R . .
C19 C 0.5044(4) 0.18912(18) 0.18171(9) 0.0461(9) Uani 1 1 d . . .
C20 C 0.4422(4) 0.2469(2) 0.19872(11) 0.0640(11) Uani 1 1 d . . .
H20 H 0.3476 0.2538 0.1958 0.077 Uiso 1 1 calc R . .
C21 C 0.5177(5) 0.2944(2) 0.21995(12) 0.0765(13) Uani 1 1 d . . .
H21 H 0.4729 0.3327 0.2309 0.092 Uiso 1 1 calc R . .
C22 C 0.6560(4) 0.2860(2) 0.22507(11) 0.0686(12) Uani 1 1 d . . .
H22 H 0.7059 0.3177 0.2397 0.082 Uiso 1 1 calc R . .
C23 C 0.7200(4) 0.2306(2) 0.20840(12) 0.0768(13) Uani 1 1 d . . .
H23 H 0.8150 0.2247 0.2113 0.092 Uiso 1 1 calc R . .
C24 C 0.6453(4) 0.1825(2) 0.18700(12) 0.0677(12) Uani 1 1 d . . .
H24 H 0.6916 0.1448 0.1759 0.081 Uiso 1 1 calc R . .
C17 C 0.4246(4) 0.13801(17) 0.16012(9) 0.0436(8) Uani 1 1 d . . .
C18 C 0.2893(4) 0.12252(19) 0.16445(10) 0.0505(9) Uani 1 1 d . . .
O1 O 0.2477(2) 0.07095(11) 0.13999(6) 0.0478(6) Uani 1 1 d . . .
O2 O 0.1981(3) 0.14815(15) 0.18859(8) 0.0769(8) Uani 1 1 d . . .
C25 C 0.0580(4) 0.1220(3) 0.18841(13) 0.0894(15) Uani 1 1 d . . .
H25A H -0.0043 0.1600 0.1814 0.107 Uiso 1 1 calc R . .
H25B H 0.0496 0.0850 0.1698 0.107 Uiso 1 1 calc R . .
C26 C 0.0185(5) 0.0953(3) 0.22362(16) 0.129(2) Uani 1 1 d . . .
H26A H 0.0656 0.0514 0.2281 0.194 Uiso 1 1 calc R . .
H26B H -0.0796 0.0875 0.2239 0.194 Uiso 1 1 calc R . .
H26C H 0.0428 0.1286 0.2428 0.194 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 O1 1.745(3) . ?
Si1 C17 1.855(4) . ?
Si1 C4 1.881(4) . ?
Si1 C1 1.890(4) . ?
Si1 C18 2.172(4) . ?
Si2 C5 1.866(4) . ?
Si2 C6 1.872(4) . ?
Si2 C7 1.883(4) . ?
Si2 C1 1.923(4) . ?
Si3 C8 1.854(5) . ?
Si3 C10 1.864(4) . ?
Si3 C9 1.878(4) . ?
Si3 C1 1.901(4) . ?
Si4 C11 1.852(5) . ?
Si4 C13 1.866(5) . ?
Si4 C12 1.877(5) . ?
Si4 C4 1.921(4) . ?
Si5 C16 1.867(5) . ?
Si5 C15 1.875(4) . ?
Si5 C14 1.884(5) . ?
Si5 C4 1.915(4) . ?
C1 C2 1.580(5) . ?
C2 C3 1.535(5) . ?
C3 C4 1.576(5) . ?
C19 C24 1.380(5) . ?
C19 C20 1.387(5) . ?
C19 C17 1.457(5) . ?
C20 C21 1.384(5) . ?
C21 C22 1.358(5) . ?
C22 C23 1.355(5) . ?
C23 C24 1.390(5) . ?
C17 C18 1.348(5) . ?
C18 O2 1.325(4) . ?
C18 O1 1.370(4) . ?
O2 C25 1.441(5) . ?
C25 C26 1.408(6) . ?

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
O1 Si1 C17 77.18(13) . . ?
O1 Si1 C4 110.54(14) . . ?
C17 Si1 C4 125.28(16) . . ?
O1 Si1 C1 109.61(13) . . ?
C17 Si1 C1 127.57(16) . . ?
C4 Si1 C1 101.60(15) . . ?
O1 Si1 C18 39.06(12) . . ?
C17 Si1 C18 38.12(14) . . ?
C4 Si1 C18 126.13(15) . . ?
C1 Si1 C18 127.74(15) . . ?
C5 Si2 C6 107.3(2) . . ?
C5 Si2 C7 104.1(2) . . ?
C6 Si2 C7 107.8(2) . . ?
C5 Si2 C1 112.96(18) . . ?
C6 Si2 C1 112.33(18) . . ?
C7 Si2 C1 111.82(18) . . ?
C8 Si3 C10 105.9(2) . . ?
C8 Si3 C9 108.9(2) . . ?
C10 Si3 C9 103.3(2) . . ?
C8 Si3 C1 112.23(18) . . ?
C10 Si3 C1 114.87(18) . . ?
C9 Si3 C1 111.04(18) . . ?
C11 Si4 C13 103.2(2) . . ?
C11 Si4 C12 104.4(2) . . ?
C13 Si4 C12 110.0(3) . . ?
C11 Si4 C4 115.30(19) . . ?
C13 Si4 C4 113.4(2) . . ?
C12 Si4 C4 110.02(18) . . ?
C16 Si5 C15 107.6(2) . . ?
C16 Si5 C14 102.5(2) . . ?
C15 Si5 C14 107.9(2) . . ?
C16 Si5 C4 113.24(18) . . ?
C15 Si5 C4 113.76(19) . . ?
C14 Si5 C4 111.09(19) . . ?
C2 C1 Si1 98.9(2) . . ?
C2 C1 Si3 109.5(2) . . ?
Si1 C1 Si3 118.08(17) . . ?
C2 C1 Si2 110.9(2) . . ?
Si1 C1 Si2 110.13(18) . . ?
Si3 C1 Si2 108.89(17) . . ?
C3 C2 C1 111.4(3) . . ?
C2 C3 C4 111.6(3) . . ?
C3 C4 Si1 100.6(2) . . ?
C3 C4 Si5 109.7(2) . . ?
Si1 C4 Si5 112.40(17) . . ?
C3 C4 Si4 110.4(2) . . ?
Si1 C4 Si4 115.35(17) . . ?
Si5 C4 Si4 108.12(18) . . ?
C24 C19 C20 116.0(3) . . ?
C24 C19 C17 122.3(3) . . ?
C20 C19 C17 121.7(3) . . ?
C21 C20 C19 121.6(4) . . ?
C22 C21 C20 121.1(4) . . ?
C23 C22 C21 118.7(4) . . ?
C22 C23 C24 120.8(4) . . ?
C19 C24 C23 121.9(4) . . ?
C18 C17 C19 126.6(3) . . ?
C18 C17 Si1 83.8(2) . . ?
C19 C17 Si1 149.6(3) . . ?
O2 C18 C17 129.8(3) . . ?
O2 C18 O1 118.7(3) . . ?
C17 C18 O1 111.5(3) . . ?
O2 C18 Si1 172.1(3) . . ?
C17 C18 Si1 58.1(2) . . ?
O1 C18 Si1 53.39(16) . . ?
C18 O1 Si1 87.5(2) . . ?
C18 O2 C25 119.8(3) . . ?
C26 C25 O2 111.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_mo40530b
_database_code_depnum_ccdc_archive 'CCDC 1056197'
_audit_update_record             
;
2015-03-26 deposited with the CCDC.
2015-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H50 O Si5'
_chemical_formula_weight         567.15

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'
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                   11.587(9)
_cell_length_b                   12.882(10)
_cell_length_c                   13.076(10)
_cell_angle_alpha                89.350(9)
_cell_angle_beta                 65.871(9)
_cell_angle_gamma                74.849(9)
_cell_volume                     1709(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4021
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.07

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6839
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8633
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5879
_reflns_number_gt                4765
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1000P)²+0.2571P] 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         5879
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1422
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.009
_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 0.08816(6) 0.23002(4) 0.19289(5) 0.03278(17) Uani 1 1 d . . .
Si2 Si 0.25987(6) 0.19770(5) -0.06848(5) 0.04495(19) Uani 1 1 d . . .
Si3 Si 0.31864(6) 0.34408(5) 0.08395(6) 0.04208(18) Uani 1 1 d . . .
Si4 Si -0.13164(7) 0.43669(5) 0.35998(6) 0.0494(2) Uani 1 1 d . . .
Si5 Si -0.21637(7) 0.25447(6) 0.27102(6) 0.0488(2) Uani 1 1 d . . .
O1 O 0.09350(15) 0.10104(11) 0.15239(13) 0.0403(4) Uani 1 1 d . . .
C1 C 0.1858(2) 0.29307(16) 0.06790(18) 0.0345(4) Uani 1 1 d . . .
C2 C 0.0751(2) 0.39317(17) 0.0633(2) 0.0422(5) Uani 1 1 d . . .
H2A H 0.0786 0.4581 0.0973 0.051 Uiso 1 1 calc R . .
H2B H 0.0925 0.4027 -0.0149 0.051 Uiso 1 1 calc R . .
C3 C -0.0637(2) 0.37855(18) 0.12494(19) 0.0417(5) Uani 1 1 d . . .
H3A H -0.0786 0.3322 0.0763 0.050 Uiso 1 1 calc R . .
H3B H -0.1288 0.4483 0.1410 0.050 Uiso 1 1 calc R . .
C4 C -0.0822(2) 0.32717(16) 0.23875(18) 0.0364(5) Uani 1 1 d . . .
C5 C 0.1275(3) 0.1728(2) -0.1041(2) 0.0630(7) Uani 1 1 d . . .
H5A H 0.1672 0.1274 -0.1743 0.095 Uiso 1 1 calc R . .
H5B H 0.0731 0.2405 -0.1108 0.095 Uiso 1 1 calc R . .
H5C H 0.0745 0.1376 -0.0456 0.095 Uiso 1 1 calc R . .
C6 C 0.3690(3) 0.0630(2) -0.0657(3) 0.0686(8) Uani 1 1 d . . .
H6A H 0.3415 0.0446 0.0104 0.103 Uiso 1 1 calc R . .
H6B H 0.4585 0.0662 -0.0942 0.103 Uiso 1 1 calc R . .
H6C H 0.3631 0.0089 -0.1118 0.103 Uiso 1 1 calc R . .
C7 C 0.3585(3) 0.2630(3) -0.1908(2) 0.0687(8) Uani 1 1 d . . .
H7A H 0.4323 0.2734 -0.1805 0.103 Uiso 1 1 calc R . .
H7B H 0.3037 0.3318 -0.1948 0.103 Uiso 1 1 calc R . .
H7C H 0.3896 0.2172 -0.2596 0.103 Uiso 1 1 calc R . .
C8 C 0.4810(3) 0.2384(2) 0.0388(2) 0.0624(7) Uani 1 1 d . . .
H8A H 0.5407 0.2672 0.0554 0.094 Uiso 1 1 calc R . .
H8B H 0.5169 0.2176 -0.0407 0.094 Uiso 1 1 calc R . .
H8C H 0.4685 0.1764 0.0788 0.094 Uiso 1 1 calc R . .
C9 C 0.3446(3) 0.4614(2) -0.0011(3) 0.0710(8) Uani 1 1 d . . .
H9A H 0.2607 0.5090 0.0092 0.107 Uiso 1 1 calc R . .
H9B H 0.3955 0.4351 -0.0794 0.107 Uiso 1 1 calc R . .
H9C H 0.3907 0.5001 0.0235 0.107 Uiso 1 1 calc R . .
C10 C 0.2715(3) 0.3957(2) 0.2332(2) 0.0551(6) Uani 1 1 d . . .
H10A H 0.2563 0.3387 0.2805 0.083 Uiso 1 1 calc R . .
H10B H 0.1926 0.4550 0.2584 0.083 Uiso 1 1 calc R . .
H10C H 0.3415 0.4199 0.2369 0.083 Uiso 1 1 calc R . .
C11 C -0.0639(3) 0.3838(2) 0.4640(2) 0.0663(8) Uani 1 1 d . . .
H11A H -0.0973 0.4381 0.5266 0.099 Uiso 1 1 calc R . .
H11B H 0.0306 0.3661 0.4284 0.099 Uiso 1 1 calc R . .
H11C H -0.0901 0.3202 0.4903 0.099 Uiso 1 1 calc R . .
C12 C -0.0805(3) 0.5608(2) 0.3094(3) 0.0690(8) Uani 1 1 d . . .
H12A H -0.1206 0.5914 0.2606 0.103 Uiso 1 1 calc R . .
H12B H 0.0137 0.5421 0.2689 0.103 Uiso 1 1 calc R . .
H12C H -0.1082 0.6128 0.3729 0.103 Uiso 1 1 calc R . .
C13 C -0.3145(3) 0.4945(3) 0.4460(4) 0.1138(16) Uani 1 1 d . . .
H13A H -0.3506 0.4390 0.4854 0.171 Uiso 1 1 calc R . .
H13B H -0.3561 0.5212 0.3970 0.171 Uiso 1 1 calc R . .
H13C H -0.3301 0.5527 0.4994 0.171 Uiso 1 1 calc R . .
C14 C -0.3727(3) 0.3500(3) 0.2750(3) 0.0798(9) Uani 1 1 d . . .
H14A H -0.4161 0.3111 0.2472 0.120 Uiso 1 1 calc R . .
H14B H -0.3517 0.4067 0.2287 0.120 Uiso 1 1 calc R . .
H14C H -0.4300 0.3809 0.3512 0.120 Uiso 1 1 calc R . .
C15 C -0.2464(4) 0.1916(4) 0.4055(3) 0.1030(14) Uani 1 1 d . . .
H15A H -0.3128 0.1549 0.4199 0.155 Uiso 1 1 calc R . .
H15B H -0.2756 0.2469 0.4663 0.155 Uiso 1 1 calc R . .
H15C H -0.1662 0.1408 0.3994 0.155 Uiso 1 1 calc R . .
C16 C -0.1791(3) 0.1464(3) 0.1587(3) 0.0787(9) Uani 1 1 d . . .
H16A H -0.1049 0.0883 0.1536 0.118 Uiso 1 1 calc R . .
H16B H -0.1589 0.1759 0.0877 0.118 Uiso 1 1 calc R . .
H16C H -0.2543 0.1196 0.1770 0.118 Uiso 1 1 calc R . .
C17 C 0.1479(2) 0.06057(16) 0.22797(18) 0.0365(5) Uani 1 1 d . . .
C18 C 0.1586(2) 0.14377(16) 0.28208(18) 0.0373(5) Uani 1 1 d . . .
C19 C 0.1796(2) -0.05779(16) 0.22966(19) 0.0394(5) Uani 1 1 d . . .
C20 C 0.1457(3) -0.11904(18) 0.1655(2) 0.0527(6) Uani 1 1 d . . .
H20 H 0.1038 -0.0853 0.1216 0.063 Uiso 1 1 calc R . .
C21 C 0.1739(3) -0.2300(2) 0.1667(3) 0.0680(8) Uani 1 1 d . . .
H21 H 0.1516 -0.2704 0.1228 0.082 Uiso 1 1 calc R . .
C22 C 0.2341(3) -0.2813(2) 0.2315(3) 0.0640(7) Uani 1 1 d . . .
H22 H 0.2508 -0.3558 0.2330 0.077 Uiso 1 1 calc R . .
C23 C 0.2698(3) -0.2220(2) 0.2943(2) 0.0600(7) Uani 1 1 d . . .
H23 H 0.3122 -0.2569 0.3373 0.072 Uiso 1 1 calc R . .
C24 C 0.2432(3) -0.11062(18) 0.2944(2) 0.0500(6) Uani 1 1 d . . .
H24 H 0.2675 -0.0712 0.3374 0.060 Uiso 1 1 calc R . .
C25 C 0.2084(2) 0.13877(16) 0.37070(18) 0.0396(5) Uani 1 1 d . . .
C26 C 0.1287(3) 0.1303(2) 0.4823(2) 0.0612(7) Uani 1 1 d . . .
H26 H 0.0418 0.1308 0.5022 0.073 Uiso 1 1 calc R . .
C27 C 0.1764(4) 0.1213(3) 0.5640(2) 0.0798(10) Uani 1 1 d . . .
H27 H 0.1215 0.1158 0.6380 0.096 Uiso 1 1 calc R . .
C28 C 0.3024(4) 0.1204(3) 0.5371(3) 0.0902(11) Uani 1 1 d . . .
H28 H 0.3336 0.1147 0.5927 0.108 Uiso 1 1 calc R . .
C29 C 0.3841(4) 0.1278(3) 0.4286(3) 0.0907(11) Uani 1 1 d . . .
H29 H 0.4710 0.1264 0.4102 0.109 Uiso 1 1 calc R . .
C30 C 0.3370(3) 0.1376(2) 0.3452(2) 0.0627(7) Uani 1 1 d . . .
H30 H 0.3928 0.1433 0.2716 0.075 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 O1 1.7276(19) . ?
Si1 C18 1.880(2) . ?
Si1 C1 1.884(2) . ?
Si1 C4 1.892(2) . ?
Si2 C6 1.872(3) . ?
Si2 C5 1.875(3) . ?
Si2 C7 1.884(3) . ?
Si2 C1 1.917(2) . ?
Si3 C8 1.874(3) . ?
Si3 C10 1.875(3) . ?
Si3 C9 1.881(3) . ?
Si3 C1 1.908(2) . ?
Si4 C12 1.870(3) . ?
Si4 C11 1.871(3) . ?
Si4 C13 1.886(4) . ?
Si4 C4 1.928(2) . ?
Si5 C15 1.866(3) . ?
Si5 C16 1.869(3) . ?
Si5 C14 1.886(3) . ?
Si5 C4 1.920(2) . ?
O1 C17 1.404(2) . ?
C1 C2 1.584(3) . ?
C2 C3 1.539(3) . ?
C3 C4 1.578(3) . ?
C17 C18 1.350(3) . ?
C17 C19 1.474(3) . ?
C18 C25 1.486(3) . ?
C19 C20 1.389(3) . ?
C19 C24 1.399(3) . ?
C20 C21 1.382(4) . ?
C21 C22 1.367(4) . ?
C22 C23 1.374(4) . ?
C23 C24 1.386(3) . ?
C25 C30 1.383(4) . ?
C25 C26 1.394(4) . ?
C26 C27 1.381(4) . ?
C27 C28 1.351(5) . ?
C28 C29 1.365(5) . ?
C29 C30 1.396(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
O1 Si1 C18 76.75(9) . . ?
O1 Si1 C1 110.74(10) . . ?
C18 Si1 C1 124.66(11) . . ?
O1 Si1 C4 111.87(9) . . ?
C18 Si1 C4 128.07(10) . . ?
C1 Si1 C4 100.80(10) . . ?
C6 Si2 C5 107.64(15) . . ?
C6 Si2 C7 108.05(15) . . ?
C5 Si2 C7 105.13(14) . . ?
C6 Si2 C1 114.41(12) . . ?
C5 Si2 C1 111.18(12) . . ?
C7 Si2 C1 109.96(13) . . ?
C8 Si3 C10 105.93(12) . . ?
C8 Si3 C9 108.54(15) . . ?
C10 Si3 C9 106.12(15) . . ?
C8 Si3 C1 113.66(12) . . ?
C10 Si3 C1 112.64(11) . . ?
C9 Si3 C1 109.59(11) . . ?
C12 Si4 C11 109.22(14) . . ?
C12 Si4 C13 101.77(18) . . ?
C11 Si4 C13 105.21(19) . . ?
C12 Si4 C4 112.95(13) . . ?
C11 Si4 C4 111.74(12) . . ?
C13 Si4 C4 115.22(13) . . ?
C15 Si5 C16 107.79(19) . . ?
C15 Si5 C14 111.46(19) . . ?
C16 Si5 C14 101.44(15) . . ?
C15 Si5 C4 110.50(13) . . ?
C16 Si5 C4 114.50(13) . . ?
C14 Si5 C4 110.84(14) . . ?
C17 O1 Si1 89.36(11) . . ?
C2 C1 Si1 101.76(15) . . ?
C2 C1 Si3 109.05(15) . . ?
Si1 C1 Si3 114.88(11) . . ?
C2 C1 Si2 108.97(15) . . ?
Si1 C1 Si2 111.35(12) . . ?
Si3 C1 Si2 110.37(11) . . ?
C3 C2 C1 112.22(18) . . ?
C2 C3 C4 111.74(17) . . ?
C3 C4 Si1 99.23(14) . . ?
C3 C4 Si5 107.29(14) . . ?
Si1 C4 Si5 112.71(12) . . ?
C3 C4 Si4 111.05(15) . . ?
Si1 C4 Si4 115.04(11) . . ?
Si5 C4 Si4 110.75(11) . . ?
C18 C17 O1 109.03(17) . . ?
C18 C17 C19 135.67(19) . . ?
O1 C17 C19 115.30(17) . . ?
C17 C18 C25 127.51(19) . . ?
C17 C18 Si1 84.85(14) . . ?
C25 C18 Si1 147.64(16) . . ?
C20 C19 C24 118.8(2) . . ?
C20 C19 C17 119.4(2) . . ?
C24 C19 C17 121.8(2) . . ?
C21 C20 C19 120.1(2) . . ?
C22 C21 C20 121.0(3) . . ?
C21 C22 C23 119.5(2) . . ?
C22 C23 C24 120.7(2) . . ?
C23 C24 C19 119.8(2) . . ?
C30 C25 C26 117.3(2) . . ?
C30 C25 C18 121.6(2) . . ?
C26 C25 C18 121.1(2) . . ?
C27 C26 C25 121.2(3) . . ?
C28 C27 C26 120.4(3) . . ?
C27 C28 C29 120.3(3) . . ?
C28 C29 C30 119.9(3) . . ?
C25 C30 C29 120.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.200
_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_mo50327a
_database_code_depnum_ccdc_archive 'CCDC 1063129'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2015-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H50 N2 O3 Si5'
_chemical_formula_weight         591.14

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                   9.7059(11)
_cell_length_b                   12.3889(14)
_cell_length_c                   14.2286(16)
_cell_angle_alpha                93.485(2)
_cell_angle_beta                 91.210(2)
_cell_angle_gamma                97.443(2)
_cell_volume                     1692.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20688
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         27.51
_reflns_number_total             7686
_reflns_number_gt                5902
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1000P)²+0.0330P] 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         7686
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.030
_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 0.26956(4) 0.16179(4) 0.24767(3) 0.02914(12) Uani 1 1 d . . .
Si2 Si 0.03308(5) -0.04354(5) 0.23220(4) 0.04442(15) Uani 1 1 d . . .
Si3 Si 0.34059(5) -0.07569(4) 0.27388(4) 0.03993(14) Uani 1 1 d . . .
Si4 Si 0.45603(6) 0.27418(4) 0.08994(4) 0.04293(15) Uani 1 1 d . . .
Si5 Si 0.17033(6) 0.34954(5) 0.13594(4) 0.04637(16) Uani 1 1 d . . .
N1 N 0.15211(15) 0.20610(15) 0.32990(11) 0.0424(4) Uani 1 1 d . . .
N2 N 0.18539(16) 0.24075(14) 0.41412(11) 0.0421(4) Uani 1 1 d . . .
O1 O 0.42430(11) 0.20047(10) 0.30563(8) 0.0345(3) Uani 1 1 d . . .
O2 O 0.4129(2) 0.23868(17) 0.60397(11) 0.0743(5) Uani 1 1 d . . .
O3 O 0.25192(17) 0.34654(13) 0.58228(10) 0.0529(4) Uani 1 1 d . . .
C1 C 0.22333(17) 0.01399(14) 0.21172(12) 0.0323(3) Uani 1 1 d . . .
C2 C 0.2443(2) 0.01768(14) 0.10263(12) 0.0379(4) Uani 1 1 d . . .
H2A H 0.3403 0.0103 0.0891 0.045 Uiso 1 1 calc R . .
H2B H 0.1859 -0.0433 0.0701 0.045 Uiso 1 1 calc R . .
C3 C 0.2076(2) 0.12511(15) 0.06576(12) 0.0376(4) Uani 1 1 d . . .
H3A H 0.1074 0.1230 0.0621 0.045 Uiso 1 1 calc R . .
H3B H 0.2425 0.1329 0.0028 0.045 Uiso 1 1 calc R . .
C4 C 0.27247(18) 0.22611(14) 0.13221(12) 0.0336(4) Uani 1 1 d . . .
C5 C -0.0989(2) 0.0418(2) 0.1919(2) 0.0658(7) Uani 1 1 d . . .
H5A H -0.1903 0.0026 0.1963 0.099 Uiso 1 1 calc R . .
H5B H -0.0828 0.0584 0.1277 0.099 Uiso 1 1 calc R . .
H5C H -0.0915 0.1084 0.2310 0.099 Uiso 1 1 calc R . .
C6 C -0.0029(3) -0.0673(3) 0.35821(17) 0.0716(7) Uani 1 1 d . . .
H6A H 0.0320 -0.0030 0.3969 0.107 Uiso 1 1 calc R . .
H6B H 0.0421 -0.1275 0.3769 0.107 Uiso 1 1 calc R . .
H6C H -0.1013 -0.0837 0.3656 0.107 Uiso 1 1 calc R . .
C7 C -0.0135(3) -0.1753(2) 0.15922(18) 0.0670(7) Uani 1 1 d . . .
H7A H 0.0294 -0.2319 0.1869 0.100 Uiso 1 1 calc R . .
H7B H 0.0190 -0.1668 0.0965 0.100 Uiso 1 1 calc R . .
H7C H -0.1126 -0.1946 0.1569 0.100 Uiso 1 1 calc R . .
C8 C 0.3529(3) -0.0397(2) 0.40347(16) 0.0604(6) Uani 1 1 d . . .
H8A H 0.3705 -0.1024 0.4361 0.091 Uiso 1 1 calc R . .
H8B H 0.2671 -0.0166 0.4238 0.091 Uiso 1 1 calc R . .
H8C H 0.4275 0.0184 0.4171 0.091 Uiso 1 1 calc R . .
C9 C 0.2822(3) -0.22576(18) 0.2562(2) 0.0644(6) Uani 1 1 d . . .
H9A H 0.2676 -0.2456 0.1901 0.097 Uiso 1 1 calc R . .
H9B H 0.1969 -0.2436 0.2882 0.097 Uiso 1 1 calc R . .
H9C H 0.3521 -0.2651 0.2813 0.097 Uiso 1 1 calc R . .
C10 C 0.5208(2) -0.05765(19) 0.22871(18) 0.0582(6) Uani 1 1 d . . .
H10A H 0.5623 0.0164 0.2423 0.087 Uiso 1 1 calc R . .
H10B H 0.5176 -0.0742 0.1618 0.087 Uiso 1 1 calc R . .
H10C H 0.5752 -0.1059 0.2587 0.087 Uiso 1 1 calc R . .
C11 C 0.5826(2) 0.1738(2) 0.0964(2) 0.0671(7) Uani 1 1 d . . .
H11A H 0.6661 0.2005 0.0655 0.101 Uiso 1 1 calc R . .
H11B H 0.5428 0.1053 0.0659 0.101 Uiso 1 1 calc R . .
H11C H 0.6043 0.1639 0.1612 0.101 Uiso 1 1 calc R . .
C12 C 0.4482(3) 0.3008(2) -0.03895(17) 0.0701(7) Uani 1 1 d . . .
H12A H 0.4220 0.3720 -0.0460 0.105 Uiso 1 1 calc R . .
H12B H 0.3807 0.2469 -0.0712 0.105 Uiso 1 1 calc R . .
H12C H 0.5378 0.2969 -0.0653 0.105 Uiso 1 1 calc R . .
C13 C 0.5415(3) 0.3995(2) 0.15815(19) 0.0687(7) Uani 1 1 d . . .
H13A H 0.5451 0.3863 0.2239 0.103 Uiso 1 1 calc R . .
H13B H 0.4891 0.4588 0.1490 0.103 Uiso 1 1 calc R . .
H13C H 0.6341 0.4178 0.1366 0.103 Uiso 1 1 calc R . .
C14 C 0.1984(3) 0.4376(2) 0.0339(2) 0.0768(8) Uani 1 1 d . . .
H14A H 0.1724 0.3947 -0.0237 0.115 Uiso 1 1 calc R . .
H14B H 0.2947 0.4673 0.0327 0.115 Uiso 1 1 calc R . .
H14C H 0.1426 0.4960 0.0404 0.115 Uiso 1 1 calc R . .
C15 C 0.2176(3) 0.4396(2) 0.2463(2) 0.0795(8) Uani 1 1 d . . .
H15A H 0.2203 0.5147 0.2322 0.119 Uiso 1 1 calc R . .
H15B H 0.3073 0.4274 0.2699 0.119 Uiso 1 1 calc R . .
H15C H 0.1494 0.4227 0.2929 0.119 Uiso 1 1 calc R . .
C16 C -0.0221(3) 0.3110(2) 0.1333(2) 0.0754(8) Uani 1 1 d . . .
H16A H -0.0669 0.3746 0.1254 0.113 Uiso 1 1 calc R . .
H16B H -0.0496 0.2802 0.1914 0.113 Uiso 1 1 calc R . .
H16C H -0.0488 0.2582 0.0818 0.113 Uiso 1 1 calc R . .
C17 C 0.43858(17) 0.24200(13) 0.39563(11) 0.0307(3) Uani 1 1 d . . .
C18 C 0.32537(18) 0.25297(14) 0.44861(12) 0.0341(4) Uani 1 1 d . . .
C19 C 0.58549(17) 0.27652(14) 0.42500(12) 0.0336(4) Uani 1 1 d . . .
C20 C 0.6261(2) 0.36927(17) 0.48334(16) 0.0514(5) Uani 1 1 d . . .
H20 H 0.5594 0.4114 0.5054 0.062 Uiso 1 1 calc R . .
C21 C 0.7646(3) 0.4001(2) 0.50930(18) 0.0654(7) Uani 1 1 d . . .
H21 H 0.7902 0.4626 0.5486 0.078 Uiso 1 1 calc R . .
C22 C 0.8648(2) 0.3386(2) 0.47705(17) 0.0610(6) Uani 1 1 d . . .
H22 H 0.9577 0.3586 0.4952 0.073 Uiso 1 1 calc R . .
C23 C 0.8262(2) 0.2480(2) 0.41831(17) 0.0571(6) Uani 1 1 d . . .
H23 H 0.8934 0.2066 0.3959 0.069 Uiso 1 1 calc R . .
C24 C 0.6886(2) 0.21709(18) 0.39184(14) 0.0458(5) Uani 1 1 d . . .
H24 H 0.6644 0.1556 0.3512 0.055 Uiso 1 1 calc R . .
C25 C 0.3377(2) 0.27810(16) 0.55248(13) 0.0405(4) Uani 1 1 d . . .
C26 C 0.2539(3) 0.3714(2) 0.68379(15) 0.0659(7) Uani 1 1 d . . .
H26A H 0.3413 0.4143 0.7042 0.079 Uiso 1 1 calc R . .
H26B H 0.2439 0.3044 0.7164 0.079 Uiso 1 1 calc R . .
C27 C 0.1369(4) 0.4335(3) 0.70524(19) 0.0822(9) Uani 1 1 d . . .
H27A H 0.1515 0.5022 0.6768 0.123 Uiso 1 1 calc R . .
H27B H 0.1315 0.4461 0.7722 0.123 Uiso 1 1 calc R . .
H27C H 0.0516 0.3926 0.6807 0.123 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 O1 1.6967(12) . ?
Si1 N1 1.7635(16) . ?
Si1 C1 1.8654(18) . ?
Si1 C4 1.8682(17) . ?
Si2 C5 1.866(2) . ?
Si2 C6 1.868(2) . ?
Si2 C7 1.879(3) . ?
Si2 C1 1.9260(17) . ?
Si3 C10 1.867(2) . ?
Si3 C8 1.868(2) . ?
Si3 C9 1.872(2) . ?
Si3 C1 1.9278(17) . ?
Si4 C11 1.863(3) . ?
Si4 C13 1.868(2) . ?
Si4 C12 1.885(2) . ?
Si4 C4 1.9247(18) . ?
Si5 C16 1.866(3) . ?
Si5 C14 1.872(3) . ?
Si5 C15 1.882(3) . ?
Si5 C4 1.9259(18) . ?
N1 N2 1.269(2) . ?
N2 C18 1.421(2) . ?
O1 C17 1.3482(19) . ?
O2 C25 1.192(2) . ?
O3 C25 1.322(2) . ?
O3 C26 1.458(2) . ?
C1 C2 1.572(2) . ?
C2 C3 1.540(3) . ?
C3 C4 1.576(2) . ?
C17 C18 1.362(2) . ?
C17 C19 1.478(2) . ?
C18 C25 1.491(2) . ?
C19 C20 1.385(3) . ?
C19 C24 1.391(3) . ?
C20 C21 1.385(3) . ?
C21 C22 1.381(4) . ?
C22 C23 1.365(3) . ?
C23 C24 1.379(3) . ?
C26 C27 1.479(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
O1 Si1 N1 101.55(7) . . ?
O1 Si1 C1 117.44(7) . . ?
N1 Si1 C1 111.11(8) . . ?
O1 Si1 C4 108.92(7) . . ?
N1 Si1 C4 115.98(8) . . ?
C1 Si1 C4 102.46(7) . . ?
C5 Si2 C6 106.25(13) . . ?
C5 Si2 C7 102.94(12) . . ?
C6 Si2 C7 109.05(13) . . ?
C5 Si2 C1 115.03(10) . . ?
C6 Si2 C1 113.42(10) . . ?
C7 Si2 C1 109.52(10) . . ?
C10 Si3 C8 107.60(12) . . ?
C10 Si3 C9 104.50(12) . . ?
C8 Si3 C9 107.67(12) . . ?
C10 Si3 C1 111.52(9) . . ?
C8 Si3 C1 110.77(10) . . ?
C9 Si3 C1 114.38(9) . . ?
C11 Si4 C13 104.96(13) . . ?
C11 Si4 C12 103.67(12) . . ?
C13 Si4 C12 109.32(12) . . ?
C11 Si4 C4 115.59(10) . . ?
C13 Si4 C4 112.77(10) . . ?
C12 Si4 C4 109.98(11) . . ?
C16 Si5 C14 103.12(13) . . ?
C16 Si5 C15 107.23(14) . . ?
C14 Si5 C15 107.18(14) . . ?
C16 Si5 C4 113.51(10) . . ?
C14 Si5 C4 114.72(11) . . ?
C15 Si5 C4 110.51(10) . . ?
N2 N1 Si1 124.28(12) . . ?
N1 N2 C18 121.74(15) . . ?
C17 O1 Si1 124.50(10) . . ?
C25 O3 C26 115.58(17) . . ?
C2 C1 Si1 99.54(11) . . ?
C2 C1 Si2 108.49(11) . . ?
Si1 C1 Si2 114.64(9) . . ?
C2 C1 Si3 114.22(12) . . ?
Si1 C1 Si3 112.24(8) . . ?
Si2 C1 Si3 107.67(8) . . ?
C3 C2 C1 111.50(14) . . ?
C2 C3 C4 111.07(13) . . ?
C3 C4 Si1 99.93(11) . . ?
C3 C4 Si4 108.14(12) . . ?
Si1 C4 Si4 114.27(9) . . ?
C3 C4 Si5 115.43(12) . . ?
Si1 C4 Si5 111.45(9) . . ?
Si4 C4 Si5 107.66(8) . . ?
O1 C17 C18 121.05(15) . . ?
O1 C17 C19 112.53(14) . . ?
C18 C17 C19 126.36(15) . . ?
C17 C18 N2 125.57(15) . . ?
C17 C18 C25 121.90(16) . . ?
N2 C18 C25 112.53(15) . . ?
C20 C19 C24 117.80(17) . . ?
C20 C19 C17 122.05(16) . . ?
C24 C19 C17 120.13(16) . . ?
C19 C20 C21 120.9(2) . . ?
C22 C21 C20 120.3(2) . . ?
C23 C22 C21 119.3(2) . . ?
C22 C23 C24 120.7(2) . . ?
C23 C24 C19 121.03(19) . . ?
O2 C25 O3 123.21(18) . . ?
O2 C25 C18 124.31(18) . . ?
O3 C25 C18 112.44(16) . . ?
O3 C26 C27 107.8(2) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_mo50421a
_database_code_depnum_ccdc_archive 'CCDC 1405300'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H50 N2 Si6'
_chemical_formula_weight         487.16

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'

_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                   14.925(12)
_cell_length_b                   11.801(8)
_cell_length_c                   18.571(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.765(16)
_cell_angle_gamma                90.00
_cell_volume                     3058(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4216
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.92

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_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            19805
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         27.64
_reflns_number_total             6967
_reflns_number_gt                4692
_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)+(0.0710P)²+0.1070P] 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         6967
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
Si1 Si 0.26811(4) 0.09971(4) 0.42460(3) 0.03105(14) Uani 1 1 d . . .
Si2 Si 0.14431(6) 0.32754(5) 0.40859(4) 0.04935(19) Uani 1 1 d . . .
Si3 Si 0.36255(6) 0.32392(5) 0.51490(4) 0.04825(19) Uani 1 1 d . . .
Si4 Si 0.16138(6) -0.13442(6) 0.44066(4) 0.0529(2) Uani 1 1 d . . .
Si5 Si 0.23859(5) 0.08710(6) 0.28818(3) 0.04660(18) Uani 1 1 d . . .
Si6 Si 0.35372(6) -0.09376(5) 0.65090(4) 0.04683(19) Uani 1 1 d . . .
N1 N 0.39993(14) -0.01443(14) 0.53383(10) 0.0389(4) Uani 1 1 d . . .
N2 N 0.38231(14) 0.04053(14) 0.46251(10) 0.0381(4) Uani 1 1 d . . .
H2 H 0.4237 0.0444 0.4401 0.046 Uiso 1 1 calc R . .
C1 C 0.24826(16) 0.23807(16) 0.47251(11) 0.0349(5) Uani 1 1 d . . .
C2 C 0.21910(19) 0.19088(17) 0.54152(12) 0.0425(5) Uani 1 1 d . . .
H2A H 0.2762 0.1815 0.5870 0.051 Uiso 1 1 calc R . .
H2B H 0.1777 0.2452 0.5536 0.051 Uiso 1 1 calc R . .
C3 C 0.16723(17) 0.07722(18) 0.52030(13) 0.0406(5) Uani 1 1 d . . .
H3A H 0.1038 0.0885 0.4821 0.049 Uiso 1 1 calc R . .
H3B H 0.1604 0.0429 0.5655 0.049 Uiso 1 1 calc R . .
C4 C 0.22654(16) -0.00087(16) 0.48761(11) 0.0340(4) Uani 1 1 d . . .
C5 C 0.0357(2) 0.2402(3) 0.35590(16) 0.0678(8) Uani 1 1 d . . .
H5A H -0.0095 0.2855 0.3168 0.102 Uiso 1 1 calc R . .
H5B H 0.0068 0.2140 0.3915 0.102 Uiso 1 1 calc R . .
H5C H 0.0543 0.1763 0.3324 0.102 Uiso 1 1 calc R . .
C6 C 0.1749(2) 0.4119(2) 0.33468(17) 0.0722(9) Uani 1 1 d . . .
H6A H 0.1884 0.3612 0.2993 0.108 Uiso 1 1 calc R . .
H6B H 0.2303 0.4579 0.3599 0.108 Uiso 1 1 calc R . .
H6C H 0.1218 0.4597 0.3070 0.108 Uiso 1 1 calc R . .
C7 C 0.1016(3) 0.4314(3) 0.4665(2) 0.0859(11) Uani 1 1 d . . .
H7A H 0.1485 0.4901 0.4859 0.129 Uiso 1 1 calc R . .
H7B H 0.0924 0.3926 0.5088 0.129 Uiso 1 1 calc R . .
H7C H 0.0420 0.4643 0.4343 0.129 Uiso 1 1 calc R . .
C8 C 0.4211(3) 0.3510(3) 0.4433(2) 0.0889(11) Uani 1 1 d . . .
H8A H 0.3785 0.3937 0.4010 0.133 Uiso 1 1 calc R . .
H8B H 0.4360 0.2801 0.4248 0.133 Uiso 1 1 calc R . .
H8C H 0.4791 0.3932 0.4673 0.133 Uiso 1 1 calc R . .
C9 C 0.3432(3) 0.4636(2) 0.55498(18) 0.0757(9) Uani 1 1 d . . .
H9A H 0.4038 0.5005 0.5792 0.114 Uiso 1 1 calc R . .
H9B H 0.3130 0.4515 0.5922 0.114 Uiso 1 1 calc R . .
H9C H 0.3028 0.5104 0.5140 0.114 Uiso 1 1 calc R . .
C10 C 0.4543(2) 0.2529(2) 0.59905(17) 0.0736(9) Uani 1 1 d . . .
H10A H 0.4665 0.1780 0.5845 0.110 Uiso 1 1 calc R . .
H10B H 0.4308 0.2481 0.6409 0.110 Uiso 1 1 calc R . .
H10C H 0.5125 0.2961 0.6149 0.110 Uiso 1 1 calc R . .
C11 C 0.1083(3) -0.2101(3) 0.5044(2) 0.0885(11) Uani 1 1 d . . .
H11A H 0.0674 -0.2699 0.4760 0.133 Uiso 1 1 calc R . .
H11B H 0.0715 -0.1577 0.5223 0.133 Uiso 1 1 calc R . .
H11C H 0.1587 -0.2415 0.5477 0.133 Uiso 1 1 calc R . .
C12 C 0.2453(3) -0.2338(2) 0.41969(18) 0.0801(10) Uani 1 1 d . . .
H12A H 0.2765 -0.2798 0.4642 0.120 Uiso 1 1 calc R . .
H12B H 0.2926 -0.1915 0.4069 0.120 Uiso 1 1 calc R . .
H12C H 0.2104 -0.2815 0.3771 0.120 Uiso 1 1 calc R . .
C13 C 0.0588(3) -0.0969(3) 0.35036(19) 0.0865(11) Uani 1 1 d . . .
H13A H 0.0820 -0.0519 0.3176 0.130 Uiso 1 1 calc R . .
H13B H 0.0119 -0.0546 0.3635 0.130 Uiso 1 1 calc R . .
H13C H 0.0302 -0.1650 0.3239 0.130 Uiso 1 1 calc R . .
C14 C 0.2643(3) -0.0600(3) 0.26433(18) 0.0790(10) Uani 1 1 d . . .
H14A H 0.2149 -0.1100 0.2671 0.118 Uiso 1 1 calc R . .
H14B H 0.3250 -0.0842 0.3004 0.118 Uiso 1 1 calc R . .
H14C H 0.2662 -0.0616 0.2132 0.118 Uiso 1 1 calc R . .
C15 C 0.3258(3) 0.1823(3) 0.26736(17) 0.0748(9) Uani 1 1 d . . .
H15A H 0.3887 0.1693 0.3044 0.112 Uiso 1 1 calc R . .
H15B H 0.3078 0.2598 0.2703 0.112 Uiso 1 1 calc R . .
H15C H 0.3258 0.1668 0.2166 0.112 Uiso 1 1 calc R . .
C16 C 0.1199(2) 0.1257(3) 0.21519(15) 0.0817(10) Uani 1 1 d . . .
H16A H 0.1214 0.1148 0.1644 0.123 Uiso 1 1 calc R . .
H16B H 0.1061 0.2037 0.2217 0.123 Uiso 1 1 calc R . .
H16C H 0.0710 0.0785 0.2219 0.123 Uiso 1 1 calc R . .
C17 C 0.4541(3) -0.0082(3) 0.71790(16) 0.0805(10) Uani 1 1 d . . .
H17A H 0.4769 -0.0435 0.7677 0.121 Uiso 1 1 calc R . .
H17B H 0.4316 0.0668 0.7223 0.121 Uiso 1 1 calc R . .
H17C H 0.5053 -0.0039 0.6981 0.121 Uiso 1 1 calc R . .
C18 C 0.2566(3) -0.0850(3) 0.69125(18) 0.0864(11) Uani 1 1 d . . .
H18A H 0.2775 -0.1197 0.7413 0.130 Uiso 1 1 calc R . .
H18B H 0.2008 -0.1239 0.6578 0.130 Uiso 1 1 calc R . .
H18C H 0.2410 -0.0070 0.6956 0.130 Uiso 1 1 calc R . .
C19 C 0.3888(2) -0.2446(2) 0.65153(17) 0.0677(8) Uani 1 1 d . . .
H19A H 0.4377 -0.2514 0.6293 0.102 Uiso 1 1 calc R . .
H19B H 0.3340 -0.2886 0.6220 0.102 Uiso 1 1 calc R . .
H19C H 0.4130 -0.2720 0.7036 0.102 Uiso 1 1 calc R . .
C20 C 0.32374(16) -0.03260(16) 0.54915(11) 0.0346(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 N2 1.743(2) . ?
Si1 C4 1.918(2) . ?
Si1 C1 1.932(2) . ?
Si1 Si5 2.417(2) . ?
Si2 C5 1.877(3) . ?
Si2 C6 1.878(3) . ?
Si2 C7 1.885(3) . ?
Si2 C1 1.904(2) . ?
Si3 C8 1.859(3) . ?
Si3 C10 1.871(3) . ?
Si3 C9 1.873(3) . ?
Si3 C1 1.898(3) . ?
Si4 C12 1.856(3) . ?
Si4 C11 1.869(3) . ?
Si4 C13 1.879(4) . ?
Si4 C4 1.894(2) . ?
Si5 C15 1.860(3) . ?
Si5 C14 1.865(3) . ?
Si5 C16 1.866(3) . ?
Si6 C19 1.855(3) . ?
Si6 C18 1.856(3) . ?
Si6 C17 1.868(3) . ?
Si6 C20 1.922(2) . ?
N1 C20 1.284(3) . ?
N1 N2 1.413(2) . ?
C1 C2 1.593(3) . ?
C2 C3 1.529(3) . ?
C3 C4 1.544(3) . ?
C4 C20 1.541(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
N2 Si1 C4 89.26(10) . . ?
N2 Si1 C1 116.12(10) . . ?
C4 Si1 C1 96.11(10) . . ?
N2 Si1 Si5 100.80(7) . . ?
C4 Si1 Si5 128.55(7) . . ?
C1 Si1 Si5 122.28(7) . . ?
C5 Si2 C6 107.39(15) . . ?
C5 Si2 C7 104.48(17) . . ?
C6 Si2 C7 106.97(15) . . ?
C5 Si2 C1 112.49(12) . . ?
C6 Si2 C1 113.20(13) . . ?
C7 Si2 C1 111.75(14) . . ?
C8 Si3 C10 106.49(19) . . ?
C8 Si3 C9 108.10(16) . . ?
C10 Si3 C9 103.45(14) . . ?
C8 Si3 C1 112.11(13) . . ?
C10 Si3 C1 113.02(12) . . ?
C9 Si3 C1 113.07(14) . . ?
C12 Si4 C11 107.49(17) . . ?
C12 Si4 C13 111.02(17) . . ?
C11 Si4 C13 106.49(18) . . ?
C12 Si4 C4 110.34(14) . . ?
C11 Si4 C4 111.70(13) . . ?
C13 Si4 C4 109.73(13) . . ?
C15 Si5 C14 107.14(16) . . ?
C15 Si5 C16 104.81(17) . . ?
C14 Si5 C16 106.09(17) . . ?
C15 Si5 Si1 107.44(10) . . ?
C14 Si5 Si1 109.26(10) . . ?
C16 Si5 Si1 121.31(11) . . ?
C19 Si6 C18 108.08(15) . . ?
C19 Si6 C17 110.88(15) . . ?
C18 Si6 C17 104.95(18) . . ?
C19 Si6 C20 109.48(11) . . ?
C18 Si6 C20 115.67(13) . . ?
C17 Si6 C20 107.70(12) . . ?
C20 N1 N2 113.52(18) . . ?
N1 N2 Si1 113.14(14) . . ?
C2 C1 Si3 108.34(15) . . ?
C2 C1 Si2 107.51(16) . . ?
Si3 C1 Si2 112.11(11) . . ?
C2 C1 Si1 101.85(13) . . ?
Si3 C1 Si1 112.33(12) . . ?
Si2 C1 Si1 113.93(11) . . ?
C3 C2 C1 110.93(17) . . ?
C2 C3 C4 108.45(19) . . ?
C20 C4 C3 111.95(17) . . ?
C20 C4 Si4 109.50(14) . . ?
C3 C4 Si4 113.91(16) . . ?
C20 C4 Si1 100.35(14) . . ?
C3 C4 Si1 103.01(14) . . ?
Si4 C4 Si1 117.29(11) . . ?
N1 C20 C4 118.02(18) . . ?
N1 C20 Si6 111.39(17) . . ?
C4 C20 Si6 130.56(16) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.055
