 
data_p212121 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             RO_3-061 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C31 H47 N O4 Si'  
_chemical_formula_sum 
 'C31 H47 N O4 Si' 
_chemical_formula_weight          525.79 
_chemical_absolute_configuration ad
 
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    'P 21 21 21' 
_symmetry_space_group_name_Hall 'P 2ac 2ab'

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                    11.7538(17) 
_cell_length_b                    11.8065(17) 
_cell_length_c                    22.371(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3104.5(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     9165 
_cell_measurement_theta_min       2.445 
_cell_measurement_theta_max       25.646 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.18 
_exptl_crystal_size_mid           0.14 
_exptl_crystal_size_min           0.14 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.125 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1144 
_exptl_absorpt_coefficient_mu     0.109 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.89354
_exptl_absorpt_correction_T_max   0.980
_exptl_absorpt_process_details    'SADABS-2008/2' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Bruker TXS-Mo rotating anode'
_diffrn_radiation_monochromator   'INCOATEC Helios mirror optics'
_diffrn_measurement_device_type   'Bruker Smart Apex II with D8-Goniometer' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             86428 
_diffrn_reflns_av_R_equivalents   0.0437 
_diffrn_reflns_av_sigmaI/netI     0.0184 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          1.82 
_diffrn_reflns_theta_max          25.34 
_reflns_number_total              5682 
_reflns_number_gt                 5404 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'APEX2 v2009.11' 
_computing_cell_refinement        'SAINT V7.68A' 
_computing_data_reduction         'SAINT V7.68A' 
_computing_structure_solution     'SHELXS in SHELXTL Version 2008/3' 
_computing_structure_refinement   'SHELXL in SHELXTL Version 2008/3'
_computing_molecular_graphics     'XSHELL in SHELXTL-97'
_computing_publication_material   'XSHELL in SHELXTL-97'
 
_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)+(0.0268P)²+0.7583P] 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    -0.05(8) 
_refine_ls_number_reflns          5682 
_refine_ls_number_parameters      342 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0292 
_refine_ls_R_factor_gt            0.0271 
_refine_ls_wR_factor_ref          0.0655 
_refine_ls_wR_factor_gt           0.0641 
_refine_ls_goodness_of_fit_ref    1.061 
_refine_ls_restrained_S_all       1.061 
_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 0.41721(3) 0.41261(3) 0.202671(17) 0.02038(9) Uani 1 1 d . . . 
O4 O 0.52885(10) 0.36759(12) 0.38001(5) 0.0462(3) Uani 1 1 d . . . 
O3 O 0.76453(9) 0.54927(9) 0.34691(5) 0.0290(2) Uani 1 1 d . . . 
O2 O 0.81541(8) 0.37406(8) 0.31650(4) 0.0195(2) Uani 1 1 d . . . 
O1 O 0.55580(8) 0.40593(9) 0.19022(4) 0.0236(2) Uani 1 1 d . . . 
N1 N 0.78703(10) 0.45639(9) 0.15723(5) 0.0175(2) Uani 1 1 d . . . 
C1 C 0.63793(11) 0.41873(14) 0.23692(6) 0.0218(3) Uani 1 1 d . . . 
H1A H 0.6204 0.3659 0.2700 0.026 Uiso 1 1 calc R . . 
H1B H 0.6355 0.4970 0.2528 0.026 Uiso 1 1 calc R . . 
C2 C 0.75656(11) 0.39336(11) 0.21182(6) 0.0183(3) Uani 1 1 d . . . 
H2 H 0.7595 0.3108 0.2020 0.022 Uiso 1 1 calc R . . 
C3 C 0.85038(11) 0.41742(13) 0.25796(6) 0.0191(3) Uani 1 1 d . . . 
H3 H 0.8601 0.5013 0.2612 0.023 Uiso 1 1 calc R . . 
C4 C 0.96629(12) 0.36508(12) 0.24391(7) 0.0220(3) Uani 1 1 d . . . 
H4 H 0.9898 0.3929 0.2035 0.026 Uiso 1 1 calc R . . 
C5 C 0.96501(14) 0.23586(13) 0.24143(7) 0.0295(4) Uani 1 1 d . . . 
H5A H 1.0419 0.2080 0.2331 0.044 Uiso 1 1 calc R . . 
H5B H 0.9133 0.2109 0.2097 0.044 Uiso 1 1 calc R . . 
H5C H 0.9390 0.2058 0.2799 0.044 Uiso 1 1 calc R . . 
C6 C 1.05496(12) 0.40680(14) 0.28872(7) 0.0289(3) Uani 1 1 d . . . 
H6A H 1.0367 0.3774 0.3286 0.043 Uiso 1 1 calc R . . 
H6B H 1.0546 0.4898 0.2897 0.043 Uiso 1 1 calc R . . 
H6C H 1.1305 0.3799 0.2767 0.043 Uiso 1 1 calc R . . 
C7 C 0.77651(12) 0.44941(12) 0.35671(6) 0.0199(3) Uani 1 1 d . . . 
C8 C 0.75109(12) 0.39427(13) 0.41592(6) 0.0232(3) Uani 1 1 d . . . 
H8A H 0.8205 0.3951 0.4410 0.028 Uiso 1 1 calc R . . 
H8B H 0.7292 0.3143 0.4092 0.028 Uiso 1 1 calc R . . 
C9 C 0.65586(12) 0.45491(13) 0.44849(6) 0.0225(3) Uani 1 1 d . . . 
H9A H 0.6537 0.4285 0.4905 0.027 Uiso 1 1 calc R . . 
H9B H 0.6720 0.5372 0.4489 0.027 Uiso 1 1 calc R . . 
C10 C 0.54135(13) 0.43514(14) 0.42020(7) 0.0286(4) Uani 1 1 d . . . 
C11 C 0.44387(14) 0.50175(16) 0.44497(9) 0.0435(5) Uani 1 1 d . . . 
H11A H 0.3747 0.4842 0.4223 0.065 Uiso 1 1 calc R . . 
H11B H 0.4605 0.5829 0.4417 0.065 Uiso 1 1 calc R . . 
H11C H 0.4326 0.4818 0.4871 0.065 Uiso 1 1 calc R . . 
C12 C 0.37147(13) 0.28415(14) 0.24423(7) 0.0302(4) Uani 1 1 d . . . 
H12A H 0.4002 0.2165 0.2239 0.045 Uiso 1 1 calc R . . 
H12B H 0.2882 0.2814 0.2458 0.045 Uiso 1 1 calc R . . 
H12C H 0.4019 0.2868 0.2850 0.045 Uiso 1 1 calc R . . 
C13 C 0.38189(14) 0.54179(14) 0.24682(8) 0.0358(4) Uani 1 1 d . . . 
H13A H 0.4221 0.5394 0.2852 0.054 Uiso 1 1 calc R . . 
H13B H 0.2997 0.5445 0.2540 0.054 Uiso 1 1 calc R . . 
H13C H 0.4053 0.6093 0.2245 0.054 Uiso 1 1 calc R . . 
C14 C 0.35316(12) 0.41733(14) 0.12546(7) 0.0262(3) Uani 1 1 d . . . 
C15 C 0.37643(16) 0.30569(16) 0.09252(8) 0.0369(4) Uani 1 1 d . . . 
H15A H 0.3451 0.3099 0.0520 0.055 Uiso 1 1 calc R . . 
H15B H 0.3404 0.2431 0.1142 0.055 Uiso 1 1 calc R . . 
H15C H 0.4587 0.2927 0.0904 0.055 Uiso 1 1 calc R . . 
C16 C 0.40642(16) 0.51416(15) 0.08920(8) 0.0392(4) Uani 1 1 d . . . 
H16A H 0.4886 0.5020 0.0858 0.059 Uiso 1 1 calc R . . 
H16B H 0.3920 0.5864 0.1094 0.059 Uiso 1 1 calc R . . 
H16C H 0.3726 0.5160 0.0492 0.059 Uiso 1 1 calc R . . 
C17 C 0.22375(14) 0.43637(19) 0.12978(9) 0.0451(5) Uani 1 1 d . . . 
H17A H 0.1908 0.4369 0.0895 0.068 Uiso 1 1 calc R . . 
H17B H 0.2088 0.5091 0.1493 0.068 Uiso 1 1 calc R . . 
H17C H 0.1894 0.3752 0.1532 0.068 Uiso 1 1 calc R . . 
C18 C 0.74995(12) 0.57501(11) 0.15747(6) 0.0200(3) Uani 1 1 d . . . 
H18A H 0.7590 0.6064 0.1982 0.024 Uiso 1 1 calc R . . 
H18B H 0.6683 0.5787 0.1469 0.024 Uiso 1 1 calc R . . 
C19 C 0.81745(12) 0.64640(11) 0.11379(6) 0.0189(3) Uani 1 1 d . . . 
C20 C 0.76342(13) 0.72781(12) 0.07916(6) 0.0231(3) Uani 1 1 d . . . 
H20 H 0.6834 0.7376 0.0824 0.028 Uiso 1 1 calc R . . 
C21 C 0.82503(14) 0.79496(13) 0.03990(7) 0.0268(3) Uani 1 1 d . . . 
H21 H 0.7869 0.8502 0.0164 0.032 Uiso 1 1 calc R . . 
C22 C 0.94166(13) 0.78191(13) 0.03471(7) 0.0268(3) Uani 1 1 d . . . 
H22 H 0.9838 0.8276 0.0077 0.032 Uiso 1 1 calc R . . 
C23 C 0.99642(13) 0.70103(13) 0.06963(6) 0.0250(3) Uani 1 1 d . . . 
H23 H 1.0765 0.6919 0.0667 0.030 Uiso 1 1 calc R . . 
C24 C 0.93471(12) 0.63376(12) 0.10872(6) 0.0213(3) Uani 1 1 d . . . 
H24 H 0.9728 0.5786 0.1322 0.026 Uiso 1 1 calc R . . 
C25 C 0.75505(12) 0.39781(12) 0.10159(6) 0.0199(3) Uani 1 1 d . . . 
H25A H 0.7620 0.4509 0.0675 0.024 Uiso 1 1 calc R . . 
H25B H 0.6747 0.3733 0.1042 0.024 Uiso 1 1 calc R . . 
C26 C 0.82969(12) 0.29607(13) 0.09064(6) 0.0211(3) Uani 1 1 d . . . 
C27 C 0.94443(13) 0.30950(14) 0.07684(7) 0.0282(3) Uani 1 1 d . . . 
H27 H 0.9751 0.3836 0.0729 0.034 Uiso 1 1 calc R . . 
C28 C 1.01437(15) 0.21665(15) 0.06878(8) 0.0372(4) Uani 1 1 d . . . 
H28 H 1.0925 0.2271 0.0594 0.045 Uiso 1 1 calc R . . 
C29 C 0.97049(15) 0.10847(15) 0.07434(8) 0.0402(4) Uani 1 1 d . . . 
H29 H 1.0183 0.0445 0.0688 0.048 Uiso 1 1 calc R . . 
C30 C 0.85751(15) 0.09383(15) 0.08795(8) 0.0361(4) Uani 1 1 d . . . 
H30 H 0.8273 0.0196 0.0919 0.043 Uiso 1 1 calc R . . 
C31 C 0.78737(14) 0.18704(13) 0.09601(7) 0.0272(3) Uani 1 1 d . . . 
H31 H 0.7093 0.1760 0.1053 0.033 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 1.6545(10) . ? 
Si1 C12 1.8583(16) . ? 
Si1 C13 1.8638(17) . ? 
Si1 C14 1.8851(15) . ? 
O4 C10 1.211(2) . ? 
O3 C7 1.2075(18) . ? 
O2 C7 1.3452(17) . ? 
O2 C3 1.4650(16) . ? 
O1 C1 1.4305(16) . ? 
N1 C18 1.4668(17) . ? 
N1 C25 1.4728(17) . ? 
N1 C2 1.4742(17) . ? 
C1 C2 1.5328(19) . ? 
C1 H1A 0.9900 . ? 
C1 H1B 0.9900 . ? 
C2 C3 1.5370(18) . ? 
C2 H2 1.0000 . ? 
C3 C4 1.5286(19) . ? 
C3 H3 1.0000 . ? 
C4 C5 1.527(2) . ? 
C4 C6 1.528(2) . ? 
C4 H4 1.0000 . ? 
C5 H5A 0.9800 . ? 
C5 H5B 0.9800 . ? 
C5 H5C 0.9800 . ? 
C6 H6A 0.9800 . ? 
C6 H6B 0.9800 . ? 
C6 H6C 0.9800 . ? 
C7 C8 1.5058(19) . ? 
C8 C9 1.515(2) . ? 
C8 H8A 0.9900 . ? 
C8 H8B 0.9900 . ? 
C9 C10 1.506(2) . ? 
C9 H9A 0.9900 . ? 
C9 H9B 0.9900 . ? 
C10 C11 1.496(2) . ? 
C11 H11A 0.9800 . ? 
C11 H11B 0.9800 . ? 
C11 H11C 0.9800 . ? 
C12 H12A 0.9800 . ? 
C12 H12B 0.9800 . ? 
C12 H12C 0.9800 . ? 
C13 H13A 0.9800 . ? 
C13 H13B 0.9800 . ? 
C13 H13C 0.9800 . ? 
C14 C15 1.535(2) . ? 
C14 C16 1.535(2) . ? 
C14 C17 1.541(2) . ? 
C15 H15A 0.9800 . ? 
C15 H15B 0.9800 . ? 
C15 H15C 0.9800 . ? 
C16 H16A 0.9800 . ? 
C16 H16B 0.9800 . ? 
C16 H16C 0.9800 . ? 
C17 H17A 0.9800 . ? 
C17 H17B 0.9800 . ? 
C17 H17C 0.9800 . ? 
C18 C19 1.5148(19) . ? 
C18 H18A 0.9900 . ? 
C18 H18B 0.9900 . ? 
C19 C20 1.388(2) . ? 
C19 C24 1.391(2) . ? 
C20 C21 1.387(2) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.384(2) . ? 
C21 H21 0.9500 . ? 
C22 C23 1.391(2) . ? 
C22 H22 0.9500 . ? 
C23 C24 1.386(2) . ? 
C23 H23 0.9500 . ? 
C24 H24 0.9500 . ? 
C25 C26 1.508(2) . ? 
C25 H25A 0.9900 . ? 
C25 H25B 0.9900 . ? 
C26 C31 1.385(2) . ? 
C26 C27 1.393(2) . ? 
C27 C28 1.382(2) . ? 
C27 H27 0.9500 . ? 
C28 C29 1.383(3) . ? 
C28 H28 0.9500 . ? 
C29 C30 1.373(2) . ? 
C29 H29 0.9500 . ? 
C30 C31 1.387(2) . ? 
C30 H30 0.9500 . ? 
C31 H31 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 
O1 Si1 C12 109.28(6) . . ? 
O1 Si1 C13 110.34(7) . . ? 
C12 Si1 C13 109.77(8) . . ? 
O1 Si1 C14 103.90(6) . . ? 
C12 Si1 C14 111.53(7) . . ? 
C13 Si1 C14 111.87(8) . . ? 
C7 O2 C3 117.52(11) . . ? 
C1 O1 Si1 122.44(8) . . ? 
C18 N1 C25 112.06(11) . . ? 
C18 N1 C2 114.00(10) . . ? 
C25 N1 C2 113.65(10) . . ? 
O1 C1 C2 109.00(11) . . ? 
O1 C1 H1A 109.9 . . ? 
C2 C1 H1A 109.9 . . ? 
O1 C1 H1B 109.9 . . ? 
C2 C1 H1B 109.9 . . ? 
H1A C1 H1B 108.3 . . ? 
N1 C2 C1 115.21(11) . . ? 
N1 C2 C3 106.78(10) . . ? 
C1 C2 C3 111.75(11) . . ? 
N1 C2 H2 107.6 . . ? 
C1 C2 H2 107.6 . . ? 
C3 C2 H2 107.6 . . ? 
O2 C3 C4 107.02(11) . . ? 
O2 C3 C2 109.54(10) . . ? 
C4 C3 C2 115.25(11) . . ? 
O2 C3 H3 108.3 . . ? 
C4 C3 H3 108.3 . . ? 
C2 C3 H3 108.3 . . ? 
C5 C4 C6 110.65(12) . . ? 
C5 C4 C3 113.74(12) . . ? 
C6 C4 C3 110.04(12) . . ? 
C5 C4 H4 107.4 . . ? 
C6 C4 H4 107.4 . . ? 
C3 C4 H4 107.4 . . ? 
C4 C5 H5A 109.5 . . ? 
C4 C5 H5B 109.5 . . ? 
H5A C5 H5B 109.5 . . ? 
C4 C5 H5C 109.5 . . ? 
H5A C5 H5C 109.5 . . ? 
H5B C5 H5C 109.5 . . ? 
C4 C6 H6A 109.5 . . ? 
C4 C6 H6B 109.5 . . ? 
H6A C6 H6B 109.5 . . ? 
C4 C6 H6C 109.5 . . ? 
H6A C6 H6C 109.5 . . ? 
H6B C6 H6C 109.5 . . ? 
O3 C7 O2 124.32(13) . . ? 
O3 C7 C8 123.97(13) . . ? 
O2 C7 C8 111.70(12) . . ? 
C7 C8 C9 111.42(12) . . ? 
C7 C8 H8A 109.3 . . ? 
C9 C8 H8A 109.3 . . ? 
C7 C8 H8B 109.3 . . ? 
C9 C8 H8B 109.3 . . ? 
H8A C8 H8B 108.0 . . ? 
C10 C9 C8 112.64(12) . . ? 
C10 C9 H9A 109.1 . . ? 
C8 C9 H9A 109.1 . . ? 
C10 C9 H9B 109.1 . . ? 
C8 C9 H9B 109.1 . . ? 
H9A C9 H9B 107.8 . . ? 
O4 C10 C11 121.89(15) . . ? 
O4 C10 C9 121.52(14) . . ? 
C11 C10 C9 116.58(14) . . ? 
C10 C11 H11A 109.5 . . ? 
C10 C11 H11B 109.5 . . ? 
H11A C11 H11B 109.5 . . ? 
C10 C11 H11C 109.5 . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
Si1 C12 H12A 109.5 . . ? 
Si1 C12 H12B 109.5 . . ? 
H12A C12 H12B 109.5 . . ? 
Si1 C12 H12C 109.5 . . ? 
H12A C12 H12C 109.5 . . ? 
H12B C12 H12C 109.5 . . ? 
Si1 C13 H13A 109.5 . . ? 
Si1 C13 H13B 109.5 . . ? 
H13A C13 H13B 109.5 . . ? 
Si1 C13 H13C 109.5 . . ? 
H13A C13 H13C 109.5 . . ? 
H13B C13 H13C 109.5 . . ? 
C15 C14 C16 108.26(13) . . ? 
C15 C14 C17 109.35(14) . . ? 
C16 C14 C17 109.09(14) . . ? 
C15 C14 Si1 110.08(11) . . ? 
C16 C14 Si1 110.08(11) . . ? 
C17 C14 Si1 109.94(11) . . ? 
C14 C15 H15A 109.5 . . ? 
C14 C15 H15B 109.5 . . ? 
H15A C15 H15B 109.5 . . ? 
C14 C15 H15C 109.5 . . ? 
H15A C15 H15C 109.5 . . ? 
H15B C15 H15C 109.5 . . ? 
C14 C16 H16A 109.5 . . ? 
C14 C16 H16B 109.5 . . ? 
H16A C16 H16B 109.5 . . ? 
C14 C16 H16C 109.5 . . ? 
H16A C16 H16C 109.5 . . ? 
H16B C16 H16C 109.5 . . ? 
C14 C17 H17A 109.5 . . ? 
C14 C17 H17B 109.5 . . ? 
H17A C17 H17B 109.5 . . ? 
C14 C17 H17C 109.5 . . ? 
H17A C17 H17C 109.5 . . ? 
H17B C17 H17C 109.5 . . ? 
N1 C18 C19 111.92(11) . . ? 
N1 C18 H18A 109.2 . . ? 
C19 C18 H18A 109.2 . . ? 
N1 C18 H18B 109.2 . . ? 
C19 C18 H18B 109.2 . . ? 
H18A C18 H18B 107.9 . . ? 
C20 C19 C24 118.81(14) . . ? 
C20 C19 C18 120.37(13) . . ? 
C24 C19 C18 120.79(13) . . ? 
C21 C20 C19 120.68(14) . . ? 
C21 C20 H20 119.7 . . ? 
C19 C20 H20 119.7 . . ? 
C22 C21 C20 120.42(14) . . ? 
C22 C21 H21 119.8 . . ? 
C20 C21 H21 119.8 . . ? 
C21 C22 C23 119.16(14) . . ? 
C21 C22 H22 120.4 . . ? 
C23 C22 H22 120.4 . . ? 
C24 C23 C22 120.35(14) . . ? 
C24 C23 H23 119.8 . . ? 
C22 C23 H23 119.8 . . ? 
C23 C24 C19 120.56(14) . . ? 
C23 C24 H24 119.7 . . ? 
C19 C24 H24 119.7 . . ? 
N1 C25 C26 111.28(11) . . ? 
N1 C25 H25A 109.4 . . ? 
C26 C25 H25A 109.4 . . ? 
N1 C25 H25B 109.4 . . ? 
C26 C25 H25B 109.4 . . ? 
H25A C25 H25B 108.0 . . ? 
C31 C26 C27 118.22(14) . . ? 
C31 C26 C25 121.16(13) . . ? 
C27 C26 C25 120.59(14) . . ? 
C28 C27 C26 120.97(16) . . ? 
C28 C27 H27 119.5 . . ? 
C26 C27 H27 119.5 . . ? 
C27 C28 C29 119.93(16) . . ? 
C27 C28 H28 120.0 . . ? 
C29 C28 H28 120.0 . . ? 
C30 C29 C28 119.79(16) . . ? 
C30 C29 H29 120.1 . . ? 
C28 C29 H29 120.1 . . ? 
C29 C30 C31 120.26(17) . . ? 
C29 C30 H30 119.9 . . ? 
C31 C30 H30 119.9 . . ? 
C26 C31 C30 120.84(15) . . ? 
C26 C31 H31 119.6 . . ? 
C30 C31 H31 119.6 . . ? 
 
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 
C12 Si1 O1 C1 -70.87(12) . . . . ? 
C13 Si1 O1 C1 49.91(13) . . . . ? 
C14 Si1 O1 C1 169.98(11) . . . . ? 
Si1 O1 C1 C2 173.00(9) . . . . ? 
C18 N1 C2 C1 40.19(16) . . . . ? 
C25 N1 C2 C1 -89.89(14) . . . . ? 
C18 N1 C2 C3 -84.54(13) . . . . ? 
C25 N1 C2 C3 145.38(11) . . . . ? 
O1 C1 C2 N1 52.02(16) . . . . ? 
O1 C1 C2 C3 174.12(11) . . . . ? 
C7 O2 C3 C4 132.46(12) . . . . ? 
C7 O2 C3 C2 -101.94(13) . . . . ? 
N1 C2 C3 O2 169.97(10) . . . . ? 
C1 C2 C3 O2 43.16(15) . . . . ? 
N1 C2 C3 C4 -69.30(15) . . . . ? 
C1 C2 C3 C4 163.89(12) . . . . ? 
O2 C3 C4 C5 60.02(15) . . . . ? 
C2 C3 C4 C5 -62.07(17) . . . . ? 
O2 C3 C4 C6 -64.77(14) . . . . ? 
C2 C3 C4 C6 173.15(12) . . . . ? 
C3 O2 C7 O3 3.0(2) . . . . ? 
C3 O2 C7 C8 -176.26(11) . . . . ? 
O3 C7 C8 C9 30.6(2) . . . . ? 
O2 C7 C8 C9 -150.12(12) . . . . ? 
C7 C8 C9 C10 71.97(16) . . . . ? 
C8 C9 C10 O4 7.6(2) . . . . ? 
C8 C9 C10 C11 -173.37(14) . . . . ? 
O1 Si1 C14 C15 65.38(12) . . . . ? 
C12 Si1 C14 C15 -52.21(13) . . . . ? 
C13 Si1 C14 C15 -175.60(11) . . . . ? 
O1 Si1 C14 C16 -53.88(13) . . . . ? 
C12 Si1 C14 C16 -171.48(12) . . . . ? 
C13 Si1 C14 C16 65.14(13) . . . . ? 
O1 Si1 C14 C17 -174.09(12) . . . . ? 
C12 Si1 C14 C17 68.32(14) . . . . ? 
C13 Si1 C14 C17 -55.07(14) . . . . ? 
C25 N1 C18 C19 -70.25(14) . . . . ? 
C2 N1 C18 C19 158.89(11) . . . . ? 
N1 C18 C19 C20 139.23(13) . . . . ? 
N1 C18 C19 C24 -42.42(18) . . . . ? 
C24 C19 C20 C21 0.4(2) . . . . ? 
C18 C19 C20 C21 178.77(13) . . . . ? 
C19 C20 C21 C22 -0.1(2) . . . . ? 
C20 C21 C22 C23 -0.4(2) . . . . ? 
C21 C22 C23 C24 0.5(2) . . . . ? 
C22 C23 C24 C19 -0.3(2) . . . . ? 
C20 C19 C24 C23 -0.2(2) . . . . ? 
C18 C19 C24 C23 -178.57(13) . . . . ? 
C18 N1 C25 C26 157.53(11) . . . . ? 
C2 N1 C25 C26 -71.43(14) . . . . ? 
N1 C25 C26 C31 109.55(15) . . . . ? 
N1 C25 C26 C27 -68.20(17) . . . . ? 
C31 C26 C27 C28 -0.1(2) . . . . ? 
C25 C26 C27 C28 177.73(14) . . . . ? 
C26 C27 C28 C29 0.1(3) . . . . ? 
C27 C28 C29 C30 -0.1(3) . . . . ? 
C28 C29 C30 C31 0.1(3) . . . . ? 
C27 C26 C31 C30 0.1(2) . . . . ? 
C25 C26 C31 C30 -177.70(14) . . . . ? 
C29 C30 C31 C26 -0.1(2) . . . . ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              25.34 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.161 
_refine_diff_density_min   -0.178 
_refine_diff_density_rms    0.029 
