# Supplementary Material (ESI) for Organic Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2003

data_global

_journal_coden_Cambridge         177

loop_
_publ_author_name
'Ian Fleming'
'Pranab Maiti'
'Chandrashekar Ramarao'

_publ_contact_author_name        'Prof Ian Fleming'
_publ_contact_author_address     
;
Department of Chemistry
University of Cambridge
Lensfield Road
Cambridge
CB2 1EW
UNITED KINGDOM
;

_publ_contact_author_email       IF10000@CAM.AC.UK

_publ_requested_journal          'Organic & Biomolecular Chemistry'

_publ_section_title              
;
Stereocontrol of 1,5-related stereocentres using an
intermediate silyl group the diastereoselectivity of nucleophilic attack
on a double bond adjacent to a stereogenic centre carrying a silyl group
;

data_if0201
_database_code_CSD               212800

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H34 N2 O7 Si'
_chemical_formula_sum            'C28 H34 N2 O7 Si'
_chemical_formula_weight         538.66

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           orthorhombic
_symmetry_space_group_name_H-M   P212121

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'

_cell_length_a                   7.5858(1)
_cell_length_b                   8.4440(1)
_cell_length_c                   43.4801(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2785.10(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    19904
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      22.46

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   'Sortav Blessing (1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(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  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_standards_number         0
_diffrn_reflns_number            10681
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         22.59
_diffrn_measured_fraction_theta_max 0.929
_diffrn_reflns_theta_full        22.59
_diffrn_measured_fraction_theta_full 0.929
_reflns_number_total             3281
_reflns_number_gt                2744
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius, 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor, 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL v6.12 (Bruker AXS, 2001)'

_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)+(0.0283P)²+0.7556P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.19(19)
_refine_ls_number_reflns         3281
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.118

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
O1 O 0.6197(3) 0.6471(3) 0.21848(6) 0.0580(7) Uani 1 1 d . . .
C2 C 0.4817(5) 0.5734(4) 0.21813(8) 0.0430(9) Uani 1 1 d . . .
C3 C 0.3595(5) 0.5679(4) 0.24536(8) 0.0491(10) Uani 1 1 d . . .
H3A H 0.4091 0.6335 0.2621 0.059 Uiso 1 1 calc R . .
H3B H 0.3512 0.4575 0.2529 0.059 Uiso 1 1 calc R . .
C4 C 0.1747(4) 0.6279(4) 0.23743(8) 0.0432(9) Uani 1 1 d . . .
H4A H 0.1817 0.7454 0.2348 0.052 Uiso 1 1 calc R . .
C5 C 0.1093(4) 0.5581(4) 0.20754(8) 0.0433(10) Uani 1 1 d . . .
H5A H -0.0015 0.6122 0.2017 0.052 Uiso 1 1 calc R . .
H5B H 0.0816 0.4448 0.2109 0.052 Uiso 1 1 calc R . .
C6 C 0.2405(4) 0.5717(3) 0.18085(7) 0.0352(8) Uani 1 1 d . . .
H6A H 0.1892 0.5045 0.1642 0.042 Uiso 1 1 calc R . .
C7 C 0.4134(4) 0.4858(4) 0.19027(8) 0.0378(9) Uani 1 1 d . . .
H7A H 0.3771 0.3787 0.1978 0.045 Uiso 1 1 calc R . .
C8 C 0.5519(4) 0.4570(3) 0.16545(8) 0.0374(9) Uani 1 1 d . . .
H8A H 0.5996 0.5617 0.1586 0.045 Uiso 1 1 calc R . .
C9 C 0.7048(4) 0.3558(4) 0.17725(8) 0.0431(9) Uani 1 1 d . . .
H9A H 0.7607 0.4098 0.1950 0.052 Uiso 1 1 calc R . .
H9B H 0.6585 0.2529 0.1846 0.052 Uiso 1 1 calc R . .
C10 C 0.8416(4) 0.3268(4) 0.15282(8) 0.0494(10) Uani 1 1 d . . .
H10A H 0.9376 0.2609 0.1614 0.059 Uiso 1 1 calc R . .
H10B H 0.8929 0.4292 0.1463 0.059 Uiso 1 1 calc R . .
C11 C 0.7612(4) 0.2435(4) 0.12513(8) 0.0475(9) Uani 1 1 d . . .
H11A H 0.8509 0.2325 0.1087 0.057 Uiso 1 1 calc R . .
H11B H 0.7213 0.1362 0.1311 0.057 Uiso 1 1 calc R . .
C12 C 0.6064(4) 0.3391(4) 0.11335(8) 0.0400(9) Uani 1 1 d . . .
H12A H 0.6499 0.4407 0.1043 0.048 Uiso 1 1 calc R . .
C13 C 0.4715(4) 0.3738(4) 0.13768(7) 0.0393(9) Uani 1 1 d . . .
H13A H 0.4165 0.2733 0.1444 0.047 Uiso 1 1 calc R . .
H13B H 0.3778 0.4415 0.1288 0.047 Uiso 1 1 calc R . .
O14 O 0.5107(3) 0.2496(2) 0.09000(5) 0.0431(6) Uani 1 1 d . . .
C15 C 0.5832(6) 0.2400(4) 0.06230(9) 0.0452(9) Uani 1 1 d . . .
O16 O 0.7220(4) 0.2981(3) 0.05511(6) 0.0663(8) Uani 1 1 d . . .
C17 C 0.4703(5) 0.1478(3) 0.04068(8) 0.0378(9) Uani 1 1 d . . .
C18 C 0.5388(5) 0.1164(3) 0.01215(9) 0.0407(9) Uani 1 1 d . . .
H18A H 0.6536 0.1522 0.0068 0.049 Uiso 1 1 calc R . .
C19 C 0.4394(5) 0.0325(4) -0.00861(8) 0.0417(9) Uani 1 1 d . . .
C20 C 0.2708(5) -0.0197(3) -0.00196(8) 0.0439(9) Uani 1 1 d . . .
H20A H 0.2037 -0.0779 -0.0165 0.053 Uiso 1 1 calc R . .
C21 C 0.2052(4) 0.0158(4) 0.02632(9) 0.0419(9) Uani 1 1 d . . .
C22 C 0.3021(5) 0.0974(3) 0.04814(8) 0.0413(9) Uani 1 1 d . . .
H22A H 0.2540 0.1185 0.0679 0.050 Uiso 1 1 calc R . .
C23 C 0.0448(5) 0.5942(4) 0.26329(9) 0.0618(11) Uani 1 1 d . . .
H23A H -0.0721 0.6337 0.2575 0.093 Uiso 1 1 calc R . .
H23B H 0.0843 0.6474 0.2821 0.093 Uiso 1 1 calc R . .
H23C H 0.0387 0.4797 0.2669 0.093 Uiso 1 1 calc R . .
Si24 Si 0.25190(13) 0.77956(10) 0.16358(2) 0.0407(3) Uani 1 1 d . . .
C25 C 0.3584(5) 0.9327(4) 0.18809(9) 0.0587(11) Uani 1 1 d . . .
H25A H 0.3560 1.0349 0.1774 0.088 Uiso 1 1 calc R . .
H25B H 0.4809 0.9023 0.1922 0.088 Uiso 1 1 calc R . .
H25C H 0.2944 0.9414 0.2076 0.088 Uiso 1 1 calc R . .
C26 C 0.0194(4) 0.8404(4) 0.15606(9) 0.0637(12) Uani 1 1 d . . .
H26A H 0.0183 0.9432 0.1456 0.096 Uiso 1 1 calc R . .
H26B H -0.0442 0.8489 0.1756 0.096 Uiso 1 1 calc R . .
H26C H -0.0381 0.7610 0.1430 0.096 Uiso 1 1 calc R . .
C27 C 0.3728(4) 0.7764(4) 0.12638(8) 0.0372(8) Uani 1 1 d . . .
C28 C 0.5464(5) 0.8291(4) 0.12420(9) 0.0440(9) Uani 1 1 d . . .
H28A H 0.6033 0.8673 0.1422 0.053 Uiso 1 1 calc R . .
C29 C 0.6382(5) 0.8279(4) 0.09698(10) 0.0498(10) Uani 1 1 d . . .
H29A H 0.7562 0.8653 0.0962 0.060 Uiso 1 1 calc R . .
C30 C 0.5579(5) 0.7720(4) 0.07094(9) 0.0516(10) Uani 1 1 d . . .
H30A H 0.6205 0.7710 0.0520 0.062 Uiso 1 1 calc R . .
C31 C 0.3882(6) 0.7177(4) 0.07202(9) 0.0553(10) Uani 1 1 d . . .
H31A H 0.3332 0.6779 0.0540 0.066 Uiso 1 1 calc R . .
C32 C 0.2966(5) 0.7212(4) 0.09974(9) 0.0479(9) Uani 1 1 d . . .
H32A H 0.1783 0.6844 0.1003 0.058 Uiso 1 1 calc R . .
O33 O -0.0304(4) -0.0092(3) 0.05921(8) 0.0834(10) Uani 1 1 d . . .
N34 N 0.0224(5) -0.0314(4) 0.03349(10) 0.0593(10) Uani 1 1 d . . .
O35 O -0.0650(4) -0.0921(4) 0.01296(8) 0.0888(10) Uani 1 1 d . . .
O36 O 0.6374(4) 0.0807(3) -0.04749(6) 0.0725(9) Uani 1 1 d . . .
N37 N 0.5109(4) 0.0022(4) -0.03904(8) 0.0545(9) Uani 1 1 d . . .
O38 O 0.4419(4) -0.1010(3) -0.05447(7) 0.0732(9) 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
O1 C2 1.218(4) . ?
C2 C3 1.504(5) . ?
C2 C7 1.511(5) . ?
C3 C4 1.530(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.511(4) . ?
C4 C23 1.522(5) . ?
C4 H4A 1.0000 . ?
C5 C6 1.533(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.554(4) . ?
C6 Si24 1.911(3) . ?
C6 H6A 1.0000 . ?
C7 C8 1.525(4) . ?
C7 H7A 1.0000 . ?
C8 C13 1.524(4) . ?
C8 C9 1.529(4) . ?
C8 H8A 1.0000 . ?
C9 C10 1.505(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.522(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.514(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O14 1.459(4) . ?
C12 C13 1.501(4) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O14 C15 1.327(4) . ?
C15 O16 1.203(4) . ?
C15 C17 1.491(5) . ?
C17 C18 1.371(4) . ?
C17 C22 1.384(4) . ?
C18 C19 1.373(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.383(4) . ?
C19 N37 1.453(4) . ?
C20 C21 1.360(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.384(4) . ?
C21 N34 1.477(4) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Si24 C27 1.860(3) . ?
Si24 C25 1.860(4) . ?
Si24 C26 1.866(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.375(4) . ?
C27 C28 1.394(4) . ?
C28 C29 1.373(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.369(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.368(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.391(5) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
O33 N34 1.203(4) . ?
N34 O35 1.224(4) . ?
O36 N37 1.223(3) . ?
N37 O38 1.218(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
O1 C2 C3 122.4(3) . . ?
O1 C2 C7 123.7(3) . . ?
C3 C2 C7 113.9(3) . . ?
C2 C3 C4 112.1(3) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C23 110.5(3) . . ?
C5 C4 C3 111.4(3) . . ?
C23 C4 C3 111.4(3) . . ?
C5 C4 H4A 107.8 . . ?
C23 C4 H4A 107.8 . . ?
C3 C4 H4A 107.8 . . ?
C4 C5 C6 114.1(3) . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C7 108.3(2) . . ?
C5 C6 Si24 113.3(2) . . ?
C7 C6 Si24 119.6(2) . . ?
C5 C6 H6A 104.7 . . ?
C7 C6 H6A 104.7 . . ?
Si24 C6 H6A 104.7 . . ?
C2 C7 C8 114.2(3) . . ?
C2 C7 C6 105.8(3) . . ?
C8 C7 C6 118.0(3) . . ?
C2 C7 H7A 106.0 . . ?
C8 C7 H7A 106.0 . . ?
C6 C7 H7A 106.0 . . ?
C13 C8 C7 111.0(3) . . ?
C13 C8 C9 108.2(3) . . ?
C7 C8 C9 112.0(3) . . ?
C13 C8 H8A 108.5 . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
C10 C9 C8 112.2(3) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 111.0(3) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 109.4(3) . . ?
C12 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
O14 C12 C13 104.6(3) . . ?
O14 C12 C11 110.2(2) . . ?
C13 C12 C11 113.2(3) . . ?
O14 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C12 C13 C8 112.1(3) . . ?
C12 C13 H13A 109.2 . . ?
C8 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C8 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 O14 C12 117.2(3) . . ?
O16 C15 O14 125.0(3) . . ?
O16 C15 C17 123.5(4) . . ?
O14 C15 C17 111.5(3) . . ?
C18 C17 C22 120.2(3) . . ?
C18 C17 C15 117.0(3) . . ?
C22 C17 C15 122.8(3) . . ?
C17 C18 C19 119.1(3) . . ?
C17 C18 H18A 120.5 . . ?
C19 C18 H18A 120.5 . . ?
C18 C19 C20 122.4(3) . . ?
C18 C19 N37 119.0(3) . . ?
C20 C19 N37 118.6(3) . . ?
C21 C20 C19 117.2(3) . . ?
C21 C20 H20A 121.4 . . ?
C19 C20 H20A 121.4 . . ?
C20 C21 C22 122.4(3) . . ?
C20 C21 N34 118.4(4) . . ?
C22 C21 N34 119.2(4) . . ?
C17 C22 C21 118.8(3) . . ?
C17 C22 H22A 120.6 . . ?
C21 C22 H22A 120.6 . . ?
C4 C23 H23A 109.5 . . ?
C4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 Si24 C25 107.12(16) . . ?
C27 Si24 C26 108.52(17) . . ?
C25 Si24 C26 108.64(18) . . ?
C27 Si24 C6 110.55(14) . . ?
C25 Si24 C6 115.64(16) . . ?
C26 Si24 C6 106.19(16) . . ?
Si24 C25 H25A 109.5 . . ?
Si24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si24 C26 H26A 109.5 . . ?
Si24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 116.6(3) . . ?
C32 C27 Si24 122.0(3) . . ?
C28 C27 Si24 121.4(3) . . ?
C29 C28 C27 122.4(3) . . ?
C29 C28 H28A 118.8 . . ?
C27 C28 H28A 118.8 . . ?
C30 C29 C28 119.3(3) . . ?
C30 C29 H29A 120.4 . . ?
C28 C29 H29A 120.4 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C32 119.5(3) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
C27 C32 C31 121.8(3) . . ?
C27 C32 H32A 119.1 . . ?
C31 C32 H32A 119.1 . . ?
O33 N34 O35 124.3(4) . . ?
O33 N34 C21 117.9(4) . . ?
O35 N34 C21 117.9(4) . . ?
O38 N37 O36 124.0(3) . . ?
O38 N37 C19 117.9(3) . . ?
O36 N37 C19 118.1(3) . . ?

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 C2 C3 C4 122.4(3) . . . . ?
C7 C2 C3 C4 -55.1(4) . . . . ?
C2 C3 C4 C5 45.9(4) . . . . ?
C2 C3 C4 C23 169.7(3) . . . . ?
C23 C4 C5 C6 -174.1(3) . . . . ?
C3 C4 C5 C6 -49.8(4) . . . . ?
C4 C5 C6 C7 58.7(3) . . . . ?
C4 C5 C6 Si24 -76.4(3) . . . . ?
O1 C2 C7 C8 16.3(4) . . . . ?
C3 C2 C7 C8 -166.3(3) . . . . ?
O1 C2 C7 C6 -115.1(3) . . . . ?
C3 C2 C7 C6 62.4(3) . . . . ?
C5 C6 C7 C2 -61.7(3) . . . . ?
Si24 C6 C7 C2 70.1(3) . . . . ?
C5 C6 C7 C8 169.1(2) . . . . ?
Si24 C6 C7 C8 -59.0(3) . . . . ?
C2 C7 C8 C13 -177.9(3) . . . . ?
C6 C7 C8 C13 -52.7(3) . . . . ?
C2 C7 C8 C9 61.1(3) . . . . ?
C6 C7 C8 C9 -173.7(2) . . . . ?
C13 C8 C9 C10 57.3(3) . . . . ?
C7 C8 C9 C10 179.9(3) . . . . ?
C8 C9 C10 C11 -59.0(4) . . . . ?
C9 C10 C11 C12 55.3(4) . . . . ?
C10 C11 C12 O14 -171.1(3) . . . . ?
C10 C11 C12 C13 -54.3(3) . . . . ?
O14 C12 C13 C8 175.6(2) . . . . ?
C11 C12 C13 C8 55.6(3) . . . . ?
C7 C8 C13 C12 -178.0(3) . . . . ?
C9 C8 C13 C12 -54.8(3) . . . . ?
C13 C12 O14 C15 162.2(3) . . . . ?
C11 C12 O14 C15 -75.8(3) . . . . ?
C12 O14 C15 O16 0.7(5) . . . . ?
C12 O14 C15 C17 -179.1(2) . . . . ?
O16 C15 C17 C18 6.4(5) . . . . ?
O14 C15 C17 C18 -173.9(3) . . . . ?
O16 C15 C17 C22 -172.2(3) . . . . ?
O14 C15 C17 C22 7.5(4) . . . . ?
C22 C17 C18 C19 -1.0(4) . . . . ?
C15 C17 C18 C19 -179.7(3) . . . . ?
C17 C18 C19 C20 1.0(5) . . . . ?
C17 C18 C19 N37 178.8(3) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
N37 C19 C20 C21 -177.6(3) . . . . ?
C19 C20 C21 C22 -1.4(5) . . . . ?
C19 C20 C21 N34 177.0(3) . . . . ?
C18 C17 C22 C21 -0.2(4) . . . . ?
C15 C17 C22 C21 178.4(3) . . . . ?
C20 C21 C22 C17 1.4(5) . . . . ?
N34 C21 C22 C17 -176.9(3) . . . . ?
C5 C6 Si24 C27 -167.2(2) . . . . ?
C7 C6 Si24 C27 63.2(3) . . . . ?
C5 C6 Si24 C25 70.9(3) . . . . ?
C7 C6 Si24 C25 -58.7(3) . . . . ?
C5 C6 Si24 C26 -49.7(3) . . . . ?
C7 C6 Si24 C26 -179.3(3) . . . . ?
C25 Si24 C27 C32 -156.7(3) . . . . ?
C26 Si24 C27 C32 -39.6(3) . . . . ?
C6 Si24 C27 C32 76.5(3) . . . . ?
C25 Si24 C27 C28 23.7(3) . . . . ?
C26 Si24 C27 C28 140.9(3) . . . . ?
C6 Si24 C27 C28 -103.1(3) . . . . ?
C32 C27 C28 C29 0.4(5) . . . . ?
Si24 C27 C28 C29 -180.0(2) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C32 0.7(5) . . . . ?
C28 C27 C32 C31 0.1(5) . . . . ?
Si24 C27 C32 C31 -179.4(3) . . . . ?
C30 C31 C32 C27 -0.7(5) . . . . ?
C20 C21 N34 O33 175.0(3) . . . . ?
C22 C21 N34 O33 -6.5(5) . . . . ?
C20 C21 N34 O35 -4.2(5) . . . . ?
C22 C21 N34 O35 174.3(3) . . . . ?
C18 C19 N37 O38 163.3(3) . . . . ?
C20 C19 N37 O38 -18.8(5) . . . . ?
C18 C19 N37 O36 -16.1(5) . . . . ?
C20 C19 N37 O36 161.7(3) . . . . ?

data_if0103
_database_code_CSD               212801

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H32 N2 O7 Si'
_chemical_formula_sum            'C27 H32 N2 O7 Si'
_chemical_formula_weight         524.64

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'
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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   7.10670(10)
_cell_length_b                   14.8638(4)
_cell_length_c                   26.2267(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2770.39(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    20598
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17591
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6153
_reflns_number_gt                5112
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_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)+(0.0325P)²+0.5174P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(11)
_refine_ls_number_reflns         6153
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.73652(7) 1.08934(3) 0.56385(2) 0.03007(12) Uani 1 1 d . . .
O1 O 0.26019(19) 0.97671(9) 0.51778(5) 0.0389(3) Uani 1 1 d . . .
O2 O 0.34615(17) 0.79467(9) 0.61969(5) 0.0298(3) Uani 1 1 d . . .
O3 O 0.10877(19) 0.70150(11) 0.59819(5) 0.0401(4) Uani 1 1 d . . .
O4 O 0.5114(3) 0.84553(15) 0.79253(7) 0.0724(6) Uani 1 1 d . . .
O5 O 0.3229(2) 0.81038(13) 0.85398(6) 0.0618(5) Uani 1 1 d . . .
O6 O -0.2750(3) 0.67310(13) 0.81459(7) 0.0693(5) Uani 1 1 d . . .
O7 O -0.3356(2) 0.63171(16) 0.73728(8) 0.0791(6) Uani 1 1 d . . .
N1 N 0.3665(3) 0.81211(14) 0.80909(7) 0.0462(5) Uani 1 1 d . . .
N2 N -0.2354(3) 0.66563(14) 0.76951(8) 0.0528(5) Uani 1 1 d . . .
C1 C 0.4078(3) 0.97108(13) 0.49456(7) 0.0294(4) Uani 1 1 d . . .
C2 C 0.5825(2) 0.92477(12) 0.51596(7) 0.0244(4) Uani 1 1 d . . .
H2 H 0.6165 0.8758 0.4915 0.029 Uiso 1 1 calc R . .
C3 C 0.7473(3) 0.99415(12) 0.51487(7) 0.0269(4) Uani 1 1 d . . .
H3 H 0.8629 0.9590 0.5235 0.032 Uiso 1 1 calc R . .
C4 C 0.7759(3) 1.02634(13) 0.45957(7) 0.0323(4) Uani 1 1 d . . .
H4A H 0.8818 1.0696 0.4588 0.039 Uiso 1 1 calc R . .
H4B H 0.8114 0.9741 0.4382 0.039 Uiso 1 1 calc R . .
C5 C 0.6030(3) 1.07097(13) 0.43642(8) 0.0370(5) Uani 1 1 d . . .
H5 H 0.5773 1.1277 0.4557 0.044 Uiso 1 1 calc R . .
C6 C 0.4316(3) 1.00941(14) 0.44173(8) 0.0378(5) Uani 1 1 d . . .
H6A H 0.3172 1.0438 0.4327 0.045 Uiso 1 1 calc R . .
H6B H 0.4436 0.9592 0.4171 0.045 Uiso 1 1 calc R . .
C7 C 0.5509(2) 0.87966(12) 0.56801(7) 0.0252(4) Uani 1 1 d . . .
H7 H 0.5151 0.9262 0.5938 0.030 Uiso 1 1 calc R . .
C8 C 0.7249(3) 0.82655(12) 0.58713(7) 0.0306(4) Uani 1 1 d . . .
H8A H 0.8403 0.8478 0.5697 0.037 Uiso 1 1 calc R . .
H8B H 0.7411 0.8347 0.6243 0.037 Uiso 1 1 calc R . .
C9 C 0.6882(3) 0.72661(13) 0.57455(8) 0.0375(5) Uani 1 1 d . . .
H9A H 0.7895 0.7024 0.5526 0.045 Uiso 1 1 calc R . .
H9B H 0.6824 0.6904 0.6062 0.045 Uiso 1 1 calc R . .
C10 C 0.5003(3) 0.72426(13) 0.54680(7) 0.0309(4) Uani 1 1 d . . .
H10A H 0.5186 0.7267 0.5094 0.037 Uiso 1 1 calc R . .
H10B H 0.4292 0.6691 0.5555 0.037 Uiso 1 1 calc R . .
C11 C 0.3992(2) 0.80708(12) 0.56565(7) 0.0265(4) Uani 1 1 d . . .
H11 H 0.2902 0.8244 0.5436 0.032 Uiso 1 1 calc R . .
C12 C 0.2002(2) 0.74162(12) 0.62957(7) 0.0283(4) Uani 1 1 d . . .
C13 C 0.1610(2) 0.73784(13) 0.68572(7) 0.0281(4) Uani 1 1 d . . .
C14 C 0.2851(3) 0.77387(12) 0.72110(7) 0.0301(4) Uani 1 1 d . . .
H14 H 0.4008 0.7999 0.7105 0.036 Uiso 1 1 calc R . .
C15 C 0.2366(3) 0.77104(13) 0.77194(7) 0.0331(4) Uani 1 1 d . . .
C16 C 0.0694(3) 0.73549(14) 0.78946(8) 0.0365(5) Uani 1 1 d . . .
H16 H 0.0386 0.7345 0.8247 0.044 Uiso 1 1 calc R . .
C17 C -0.0504(3) 0.70157(14) 0.75292(8) 0.0349(5) Uani 1 1 d . . .
C18 C -0.0090(3) 0.70060(14) 0.70133(8) 0.0345(5) Uani 1 1 d . . .
H18 H -0.0941 0.6753 0.6774 0.041 Uiso 1 1 calc R . .
C19 C 0.6358(4) 1.0954(2) 0.38050(9) 0.0595(7) Uani 1 1 d . . .
H19A H 0.5194 1.1196 0.3659 0.089 Uiso 1 1 calc R . .
H19B H 0.6733 1.0414 0.3616 0.089 Uiso 1 1 calc R . .
H19C H 0.7356 1.1407 0.3782 0.089 Uiso 1 1 calc R . .
C20 C 0.4979(3) 1.14102(15) 0.57075(9) 0.0426(5) Uani 1 1 d . . .
H20A H 0.4103 1.0963 0.5846 0.064 Uiso 1 1 calc R . .
H20B H 0.4532 1.1612 0.5373 0.064 Uiso 1 1 calc R . .
H20C H 0.5052 1.1926 0.5940 0.064 Uiso 1 1 calc R . .
C21 C 0.9102(4) 1.17695(16) 0.54413(9) 0.0510(6) Uani 1 1 d . . .
H21A H 1.0330 1.1487 0.5383 0.077 Uiso 1 1 calc R . .
H21B H 0.9215 1.2222 0.5711 0.077 Uiso 1 1 calc R . .
H21C H 0.8673 1.2058 0.5126 0.077 Uiso 1 1 calc R . .
C22 C 0.8134(3) 1.04374(12) 0.62762(7) 0.0308(4) Uani 1 1 d . . .
C23 C 0.9973(3) 1.01162(14) 0.63398(8) 0.0374(5) Uani 1 1 d . . .
H23 H 1.0821 1.0137 0.6060 0.045 Uiso 1 1 calc R . .
C24 C 1.0583(3) 0.97691(16) 0.68020(9) 0.0474(6) Uani 1 1 d . . .
H24 H 1.1839 0.9560 0.6837 0.057 Uiso 1 1 calc R . .
C25 C 0.9362(4) 0.97280(16) 0.72120(9) 0.0534(6) Uani 1 1 d . . .
H25 H 0.9775 0.9482 0.7527 0.064 Uiso 1 1 calc R . .
C26 C 0.7544(4) 1.00439(15) 0.71634(8) 0.0480(5) Uani 1 1 d . . .
H26 H 0.6705 1.0020 0.7445 0.058 Uiso 1 1 calc R . .
C27 C 0.6947(3) 1.03975(14) 0.66997(8) 0.0365(5) Uani 1 1 d . . .
H27 H 0.5697 1.0618 0.6670 0.044 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 C21 1.867(2) . ?
Si1 C20 1.870(2) . ?
Si1 C22 1.885(2) . ?
Si1 C3 1.9125(18) . ?
O1 C1 1.216(2) . ?
O2 C12 1.329(2) . ?
O2 C11 1.478(2) . ?
O3 C12 1.206(2) . ?
O4 N1 1.223(3) . ?
O5 N1 1.218(2) . ?
O6 N2 1.221(2) . ?
O7 N2 1.215(3) . ?
N1 C15 1.475(3) . ?
N2 C17 1.484(3) . ?
C1 C6 1.508(3) . ?
C1 C2 1.527(2) . ?
C2 C7 1.537(2) . ?
C2 C3 1.560(2) . ?
C2 H2 1.0000 . ?
C3 C4 1.541(2) . ?
C3 H3 1.0000 . ?
C4 C5 1.523(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C19 1.529(3) . ?
C5 C6 1.529(3) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C11 1.527(2) . ?
C7 C8 1.551(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.544(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.521(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.509(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C12 C13 1.500(2) . ?
C13 C14 1.388(3) . ?
C13 C18 1.391(3) . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C16 C17 1.377(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.396(3) . ?
C22 C23 1.402(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

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
C21 Si1 C20 109.86(11) . . ?
C21 Si1 C22 107.75(10) . . ?
C20 Si1 C22 108.93(9) . . ?
C21 Si1 C3 107.67(9) . . ?
C20 Si1 C3 113.89(9) . . ?
C22 Si1 C3 108.56(8) . . ?
C12 O2 C11 117.39(13) . . ?
O5 N1 O4 124.5(2) . . ?
O5 N1 C15 118.08(19) . . ?
O4 N1 C15 117.42(18) . . ?
O7 N2 O6 125.2(2) . . ?
O7 N2 C17 117.69(19) . . ?
O6 N2 C17 117.1(2) . . ?
O1 C1 C6 122.09(17) . . ?
O1 C1 C2 123.28(17) . . ?
C6 C1 C2 114.63(16) . . ?
C1 C2 C7 113.83(14) . . ?
C1 C2 C3 107.79(14) . . ?
C7 C2 C3 114.47(14) . . ?
C1 C2 H2 106.7 . . ?
C7 C2 H2 106.7 . . ?
C3 C2 H2 106.7 . . ?
C4 C3 C2 108.75(15) . . ?
C4 C3 Si1 114.07(12) . . ?
C2 C3 Si1 116.54(12) . . ?
C4 C3 H3 105.5 . . ?
C2 C3 H3 105.5 . . ?
Si1 C3 H3 105.5 . . ?
C5 C4 C3 113.83(15) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C19 111.27(17) . . ?
C4 C5 C6 110.22(15) . . ?
C19 C5 C6 110.52(19) . . ?
C4 C5 H5 108.2 . . ?
C19 C5 H5 108.2 . . ?
C6 C5 H5 108.2 . . ?
C1 C6 C5 113.52(17) . . ?
C1 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C1 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C11 C7 C2 112.06(14) . . ?
C11 C7 C8 102.52(14) . . ?
C2 C7 C8 113.12(14) . . ?
C11 C7 H7 109.6 . . ?
C2 C7 H7 109.6 . . ?
C8 C7 H7 109.6 . . ?
C9 C8 C7 106.62(15) . . ?
C9 C8 H8A 110.4 . . ?
C7 C8 H8A 110.4 . . ?
C9 C8 H8B 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C10 C9 C8 105.82(15) . . ?
C10 C9 H9A 110.6 . . ?
C8 C9 H9A 110.6 . . ?
C10 C9 H9B 110.6 . . ?
C8 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
C11 C10 C9 104.05(15) . . ?
C11 C10 H10A 110.9 . . ?
C9 C10 H10A 110.9 . . ?
C11 C10 H10B 110.9 . . ?
C9 C10 H10B 110.9 . . ?
H10A C10 H10B 109.0 . . ?
O2 C11 C10 109.50(14) . . ?
O2 C11 C7 103.27(13) . . ?
C10 C11 C7 104.68(14) . . ?
O2 C11 H11 112.9 . . ?
C10 C11 H11 112.9 . . ?
C7 C11 H11 112.9 . . ?
O3 C12 O2 125.53(17) . . ?
O3 C12 C13 123.47(17) . . ?
O2 C12 C13 111.00(15) . . ?
C14 C13 C18 120.60(18) . . ?
C14 C13 C12 121.61(16) . . ?
C18 C13 C12 117.72(17) . . ?
C15 C14 C13 118.43(18) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
C14 C15 C16 123.35(19) . . ?
C14 C15 N1 118.04(18) . . ?
C16 C15 N1 118.54(18) . . ?
C17 C16 C15 116.16(18) . . ?
C17 C16 H16 121.9 . . ?
C15 C16 H16 121.9 . . ?
C16 C17 C18 123.54(18) . . ?
C16 C17 N2 118.37(19) . . ?
C18 C17 N2 118.08(19) . . ?
C17 C18 C13 117.90(19) . . ?
C17 C18 H18 121.0 . . ?
C13 C18 H18 121.0 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 117.03(19) . . ?
C27 C22 Si1 123.10(15) . . ?
C23 C22 Si1 119.87(15) . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C22 121.8(2) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?

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
O1 C1 C2 C7 4.3(3) . . . . ?
C6 C1 C2 C7 -175.42(16) . . . . ?
O1 C1 C2 C3 -123.84(18) . . . . ?
C6 C1 C2 C3 56.5(2) . . . . ?
C1 C2 C3 C4 -58.07(19) . . . . ?
C7 C2 C3 C4 174.18(14) . . . . ?
C1 C2 C3 Si1 72.54(17) . . . . ?
C7 C2 C3 Si1 -55.21(18) . . . . ?
C21 Si1 C3 C4 -37.70(17) . . . . ?
C20 Si1 C3 C4 84.37(16) . . . . ?
C22 Si1 C3 C4 -154.10(13) . . . . ?
C21 Si1 C3 C2 -165.77(14) . . . . ?
C20 Si1 C3 C2 -43.70(16) . . . . ?
C22 Si1 C3 C2 77.83(15) . . . . ?
C2 C3 C4 C5 59.5(2) . . . . ?
Si1 C3 C4 C5 -72.48(19) . . . . ?
C3 C4 C5 C19 -176.02(18) . . . . ?
C3 C4 C5 C6 -53.0(2) . . . . ?
O1 C1 C6 C5 128.1(2) . . . . ?
C2 C1 C6 C5 -52.2(2) . . . . ?
C4 C5 C6 C1 47.8(2) . . . . ?
C19 C5 C6 C1 171.19(18) . . . . ?
C1 C2 C7 C11 60.10(19) . . . . ?
C3 C2 C7 C11 -175.29(14) . . . . ?
C1 C2 C7 C8 175.40(15) . . . . ?
C3 C2 C7 C8 -60.0(2) . . . . ?
C11 C7 C8 C9 21.57(19) . . . . ?
C2 C7 C8 C9 -99.30(17) . . . . ?
C7 C8 C9 C10 2.3(2) . . . . ?
C8 C9 C10 C11 -25.7(2) . . . . ?
C12 O2 C11 C10 -76.04(19) . . . . ?
C12 O2 C11 C7 172.89(14) . . . . ?
C9 C10 C11 O2 -69.98(17) . . . . ?
C9 C10 C11 C7 40.16(18) . . . . ?
C2 C7 C11 O2 -161.80(13) . . . . ?
C8 C7 C11 O2 76.61(16) . . . . ?
C2 C7 C11 C10 83.60(17) . . . . ?
C8 C7 C11 C10 -37.99(17) . . . . ?
C11 O2 C12 O3 1.2(3) . . . . ?
C11 O2 C12 C13 -178.48(14) . . . . ?
O3 C12 C13 C14 170.30(18) . . . . ?
O2 C12 C13 C14 -10.0(2) . . . . ?
O3 C12 C13 C18 -12.7(3) . . . . ?
O2 C12 C13 C18 167.03(17) . . . . ?
C18 C13 C14 C15 0.6(3) . . . . ?
C12 C13 C14 C15 177.54(17) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C13 C14 C15 N1 -178.07(17) . . . . ?
O5 N1 C15 C14 179.33(19) . . . . ?
O4 N1 C15 C14 -0.8(3) . . . . ?
O5 N1 C15 C16 2.2(3) . . . . ?
O4 N1 C15 C16 -177.9(2) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
N1 C15 C16 C17 177.24(18) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C15 C16 C17 N2 -177.73(17) . . . . ?
O7 N2 C17 C16 -176.3(2) . . . . ?
O6 N2 C17 C16 4.1(3) . . . . ?
O7 N2 C17 C18 4.8(3) . . . . ?
O6 N2 C17 C18 -174.7(2) . . . . ?
C16 C17 C18 C13 -1.5(3) . . . . ?
N2 C17 C18 C13 177.31(18) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
C12 C13 C18 C17 -176.44(17) . . . . ?
C21 Si1 C22 C27 127.25(18) . . . . ?
C20 Si1 C22 C27 8.11(19) . . . . ?
C3 Si1 C22 C27 -116.41(17) . . . . ?
C21 Si1 C22 C23 -52.93(18) . . . . ?
C20 Si1 C22 C23 -172.06(16) . . . . ?
C3 Si1 C22 C23 63.41(17) . . . . ?
C27 C22 C23 C24 0.4(3) . . . . ?
Si1 C22 C23 C24 -179.46(16) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C25 C26 C27 C22 0.5(3) . . . . ?
C23 C22 C27 C26 -0.9(3) . . . . ?
Si1 C22 C27 C26 178.94(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.043

data_if0101
_database_code_CSD               212802

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C17 H24 O Si'
_chemical_formula_weight         272.45
_chemical_melting_point          ?
_chemical_compound_source        ?

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   P2(1)2(1)2

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

_cell_length_a                   12.1915(3)
_cell_length_b                   15.2706(6)
_cell_length_c                   8.8616(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1649.78(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    11673
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48

_exptl_crystal_description       ?
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_type   multiscan

_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_process_details   
;
Sortav Blessing (1995)
multi-scan from symmetry-related measurements (Blessing 1995)
;

_exptl_special_details           
;
Melting point ca room temperature.
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_method       CCD
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13733
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         27.47
_reflns_number_total             3783
_reflns_number_observed          3415
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    teXsan
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement on F² for ALL reflections except for 9 with very negative F²
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses of fit S are based on F², conventional R-factors R
are based on F, with F set to zero for negative F². The observed criterion
of F² > 2sigma(F²) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.2468P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_number_reflns         3774
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_obs          0.0333
_refine_ls_wR_factor_all         0.1175
_refine_ls_wR_factor_obs         0.0763
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_restrained_S_all      1.542
_refine_ls_restrained_S_obs      1.056
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Si1 Si 0.39648(3) 0.17444(3) 0.68273(4) 0.03003(10) Uani 1 d . .
O1 O 0.60091(8) 0.28118(8) 0.32419(14) 0.0502(3) Uani 1 d . .
C1 C 0.50855(11) 0.25134(10) 0.3379(2) 0.0336(3) Uani 1 d . .
C2 C 0.42774(11) 0.29079(10) 0.4450(2) 0.0292(3) Uani 1 d . .
C3 C 0.34062(11) 0.23082(9) 0.5070(2) 0.0285(3) Uani 1 d . .
H3 H 0.27844(11) 0.26883(9) 0.5405(2) 0.034 Uiso 1 calc R .
C4 C 0.29534(11) 0.17000(12) 0.3833(2) 0.0359(3) Uani 1 d . .
H4A H 0.24055(11) 0.13007(12) 0.4287(2) 0.043 Uiso 1 calc R .
H4B H 0.25727(11) 0.20589(12) 0.3064(2) 0.043 Uiso 1 calc R .
C5 C 0.38352(13) 0.11569(10) 0.3061(2) 0.0370(3) Uani 1 d . .
H5 H 0.41846(13) 0.07684(10) 0.3832(2) 0.044 Uiso 1 calc R .
C6 C 0.47172(12) 0.17617(11) 0.2406(2) 0.0388(3) Uani 1 d . .
H6A H 0.53684(12) 0.14011(11) 0.2162(2) 0.047 Uiso 1 calc R .
H6B H 0.44372(12) 0.20047(11) 0.1444(2) 0.047 Uiso 1 calc R .
C7 C 0.43839(14) 0.37607(11) 0.4753(2) 0.0398(4) Uani 1 d . .
H7 H 0.49895(14) 0.40513(11) 0.4301(2) 0.048 Uiso 1 calc R .
C8 C 0.3654(2) 0.43063(12) 0.5726(2) 0.0535(5) Uani 1 d . .
H8A H 0.3476(9) 0.4853(4) 0.5201(7) 0.080 Uiso 1 calc R .
H8B H 0.4030(5) 0.4441(8) 0.6675(7) 0.080 Uiso 1 calc R .
H8C H 0.2977(5) 0.3984(4) 0.5940(13) 0.080 Uiso 1 calc R .
C9 C 0.3355(2) 0.05829(12) 0.1812(2) 0.0559(5) Uani 1 d . .
H9A H 0.3947(2) 0.0254(7) 0.1321(11) 0.084 Uiso 1 calc R .
H9B H 0.2987(10) 0.09536(14) 0.1065(9) 0.084 Uiso 1 calc R .
H9C H 0.2825(9) 0.0172(6) 0.2249(3) 0.084 Uiso 1 calc R .
C10 C 0.54044(13) 0.13402(12) 0.6554(2) 0.0453(4) Uani 1 d . .
H10A H 0.5697(4) 0.1133(8) 0.7521(4) 0.068 Uiso 1 calc R .
H10B H 0.5863(3) 0.1819(3) 0.6174(14) 0.068 Uiso 1 calc R .
H10C H 0.5405(2) 0.0858(6) 0.5825(11) 0.068 Uiso 1 calc R .
C11 C 0.30571(14) 0.08137(10) 0.7384(2) 0.0407(4) Uani 1 d . .
H11A H 0.3333(6) 0.0549(5) 0.8318(8) 0.061 Uiso 1 calc R .
H11B H 0.3053(8) 0.0373(4) 0.6579(6) 0.061 Uiso 1 calc R .
H11C H 0.2310(3) 0.1030(2) 0.7546(14) 0.061 Uiso 1 calc R .
C12 C 0.39939(12) 0.26010(9) 0.8349(2) 0.0321(3) Uani 1 d . .
C13 C 0.30266(13) 0.28535(11) 0.9084(2) 0.0400(4) Uani 1 d . .
H13 H 0.23567(13) 0.25668(11) 0.8847(2) 0.048 Uiso 1 calc R .
C14 C 0.3036(2) 0.35177(11) 1.0154(2) 0.0486(4) Uani 1 d . .
H14 H 0.2373(2) 0.36798(11) 1.0642(2) 0.058 Uiso 1 calc R .
C15 C 0.3998(2) 0.39451(11) 1.0514(2) 0.0524(5) Uani 1 d . .
H15 H 0.3997(2) 0.44018(11) 1.1243(2) 0.063 Uiso 1 calc R .
C16 C 0.4958(2) 0.37064(12) 0.9815(2) 0.0528(5) Uani 1 d . .
H16 H 0.5623(2) 0.39969(12) 1.0061(2) 0.063 Uiso 1 calc R .
C17 C 0.49560(14) 0.30413(11) 0.8749(2) 0.0423(4) Uani 1 d . .
H17 H 0.56266(14) 0.28807(11) 0.8278(2) 0.051 Uiso 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 C11 1.867(2) . ?
Si1 C10 1.876(2) . ?
Si1 C12 1.8789(15) . ?
Si1 C3 1.9055(14) . ?
O1 C1 1.221(2) . ?
C1 C2 1.495(2) . ?
C1 C6 1.504(2) . ?
C2 C7 1.336(2) . ?
C2 C3 1.506(2) . ?
C3 C4 1.539(2) . ?
C4 C5 1.520(2) . ?
C5 C9 1.528(2) . ?
C5 C6 1.532(2) . ?
C7 C8 1.493(2) . ?
C12 C17 1.398(2) . ?
C12 C13 1.401(2) . ?
C13 C14 1.388(2) . ?
C14 C15 1.380(3) . ?
C15 C16 1.373(3) . ?
C16 C17 1.387(2) . ?

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
C11 Si1 C10 109.76(8) . . ?
C11 Si1 C12 110.58(7) . . ?
C10 Si1 C12 107.69(7) . . ?
C11 Si1 C3 110.36(7) . . ?
C10 Si1 C3 112.18(7) . . ?
C12 Si1 C3 106.18(6) . . ?
O1 C1 C2 121.38(14) . . ?
O1 C1 C6 120.20(14) . . ?
C2 C1 C6 118.35(12) . . ?
C7 C2 C1 117.16(14) . . ?
C7 C2 C3 126.00(14) . . ?
C1 C2 C3 116.83(12) . . ?
C2 C3 C4 111.12(12) . . ?
C2 C3 Si1 108.71(9) . . ?
C4 C3 Si1 115.94(10) . . ?
C5 C4 C3 113.32(11) . . ?
C4 C5 C9 111.59(14) . . ?
C4 C5 C6 109.76(12) . . ?
C9 C5 C6 109.86(13) . . ?
C1 C6 C5 116.88(12) . . ?
C2 C7 C8 127.0(2) . . ?
C17 C12 C13 117.13(14) . . ?
C17 C12 Si1 122.20(12) . . ?
C13 C12 Si1 120.61(11) . . ?
C14 C13 C12 120.8(2) . . ?
C15 C14 C13 120.7(2) . . ?
C16 C15 C14 119.6(2) . . ?
C15 C16 C17 120.0(2) . . ?
C16 C17 C12 121.8(2) . . ?

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 C2 C7 27.9(2) . . . . ?
C6 C1 C2 C7 -149.02(15) . . . . ?
O1 C1 C2 C3 -152.99(14) . . . . ?
C6 C1 C2 C3 30.1(2) . . . . ?
C7 C2 C3 C4 137.3(2) . . . . ?
C1 C2 C3 C4 -41.7(2) . . . . ?
C7 C2 C3 Si1 -93.9(2) . . . . ?
C1 C2 C3 Si1 87.05(13) . . . . ?
C11 Si1 C3 C2 -167.02(10) . . . . ?
C10 Si1 C3 C2 -44.28(12) . . . . ?
C12 Si1 C3 C2 73.10(11) . . . . ?
C11 Si1 C3 C4 -41.02(12) . . . . ?
C10 Si1 C3 C4 81.71(12) . . . . ?
C12 Si1 C3 C4 -160.90(10) . . . . ?
C2 C3 C4 C5 56.4(2) . . . . ?
Si1 C3 C4 C5 -68.34(14) . . . . ?
C3 C4 C5 C9 -178.34(13) . . . . ?
C3 C4 C5 C6 -56.3(2) . . . . ?
O1 C1 C6 C5 152.34(15) . . . . ?
C2 C1 C6 C5 -30.7(2) . . . . ?
C4 C5 C6 C1 42.8(2) . . . . ?
C9 C5 C6 C1 165.86(14) . . . . ?
C1 C2 C7 C8 177.1(2) . . . . ?
C3 C2 C7 C8 -1.9(3) . . . . ?
C11 Si1 C12 C17 140.24(13) . . . . ?
C10 Si1 C12 C17 20.31(15) . . . . ?
C3 Si1 C12 C17 -100.03(13) . . . . ?
C11 Si1 C12 C13 -42.81(14) . . . . ?
C10 Si1 C12 C13 -162.73(13) . . . . ?
C3 Si1 C12 C13 76.93(13) . . . . ?
C17 C12 C13 C14 0.4(2) . . . . ?
Si1 C12 C13 C14 -176.67(12) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 C12 0.4(3) . . . . ?
C13 C12 C17 C16 -0.7(2) . . . . ?
Si1 C12 C17 C16 176.38(13) . . . . ?

_refine_diff_density_max         0.181
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.031



