data_07197a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 07197a _chemical_melting_point ? _chemical_formula_moiety 'C36 H44 N2 O3 Si' _chemical_formula_sum 'C36 H44 N2 O3 Si' _chemical_formula_weight 580.82 _chemical_absolute_configuration rmad 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 Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.1077(7) _cell_length_b 23.996(2) _cell_length_c 9.9653(9) _cell_angle_alpha 90.00 _cell_angle_beta 105.838(2) _cell_angle_gamma 90.00 _cell_volume 1635.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 2274 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 27.17 _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.180 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 624 _exptl_absorpt_coefficient_mu 0.109 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.9765 _exptl_absorpt_correction_T_max 0.9850 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2004)' _exptl_special_details 'Z. Song / Prof. R. Hsung - U. Wisconsin' _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source '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 14098 _diffrn_reflns_av_R_equivalents 0.0308 _diffrn_reflns_av_sigmaI/netI 0.0460 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 27.50 _reflns_number_total 7195 _reflns_number_gt 6134 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ 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/[\s^2^(Fo^2^)+(0.0393P)^2^+0.1798P] 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 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 0.21(10) _refine_ls_number_reflns 7195 _refine_ls_number_parameters 385 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0531 _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_ref 0.0911 _refine_ls_wR_factor_gt 0.0859 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.040 _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 0.55669(7) 0.33272(2) 0.67659(5) 0.02727(11) Uani 1 1 d . . . O1 O -0.2318(2) 0.52874(6) 0.64555(15) 0.0407(4) Uani 1 1 d . . . O2 O 0.18476(18) 0.48651(5) 0.92487(13) 0.0299(3) Uani 1 1 d . . . O3 O 0.5258(2) 0.36806(6) 0.80985(14) 0.0390(3) Uani 1 1 d . . . N1 N 0.0862(2) 0.55609(7) 0.75274(16) 0.0315(4) Uani 1 1 d . . . N2 N -0.0079(2) 0.54818(7) 0.52151(16) 0.0352(4) Uani 1 1 d . . . C1 C -0.0681(3) 0.54227(8) 0.6395(2) 0.0310(4) Uani 1 1 d . . . C2 C 0.2061(3) 0.55054(9) 0.5555(2) 0.0354(5) Uani 1 1 d . . . H2A H 0.2564 0.5118 0.5520 0.042 Uiso 1 1 calc R . . C3 C 0.2628(3) 0.56984(8) 0.71037(19) 0.0292(4) Uani 1 1 d . . . H3A H 0.3731 0.5462 0.7648 0.035 Uiso 1 1 calc R . . C4 C -0.1145(4) 0.51844(10) 0.3968(2) 0.0493(6) Uani 1 1 d . . . H4A H -0.2551 0.5249 0.3806 0.074 Uiso 1 1 calc R . . H4B H -0.0871 0.4785 0.4093 0.074 Uiso 1 1 calc R . . H4C H -0.0730 0.5319 0.3165 0.074 Uiso 1 1 calc R . . C5 C 0.2804(4) 0.58637(11) 0.4560(2) 0.0505(6) Uani 1 1 d . . . H5A H 0.2316 0.5717 0.3611 0.076 Uiso 1 1 calc R . . H5B H 0.4237 0.5860 0.4834 0.076 Uiso 1 1 calc R . . H5C H 0.2339 0.6247 0.4589 0.076 Uiso 1 1 calc R . . C6 C 0.3214(3) 0.63071(8) 0.7337(2) 0.0351(5) Uani 1 1 d . . . C7 C 0.5170(3) 0.64486(11) 0.7556(2) 0.0452(5) Uani 1 1 d . . . H7A H 0.6099 0.6166 0.7539 0.054 Uiso 1 1 calc R . . C8 C 0.5784(4) 0.69951(12) 0.7799(3) 0.0603(8) Uani 1 1 d . . . H8A H 0.7124 0.7086 0.7939 0.072 Uiso 1 1 calc R . . C9 C 0.4455(5) 0.74052(12) 0.7836(3) 0.0652(8) Uani 1 1 d . . . H9A H 0.4877 0.7780 0.8017 0.078 Uiso 1 1 calc R . . C10 C 0.2498(5) 0.72717(11) 0.7609(3) 0.0628(7) Uani 1 1 d . . . H10A H 0.1577 0.7557 0.7619 0.075 Uiso 1 1 calc R . . C11 C 0.1873(4) 0.67251(10) 0.7368(2) 0.0460(5) Uani 1 1 d . . . H11A H 0.0530 0.6636 0.7224 0.055 Uiso 1 1 calc R . . C12 C 0.0804(3) 0.53839(8) 0.89006(19) 0.0281(4) Uani 1 1 d . . . H12A H -0.0597 0.5304 0.8843 0.034 Uiso 1 1 calc R . . C13 C 0.3836(3) 0.48857(8) 0.99015(18) 0.0285(4) Uani 1 1 d . . . C14 C 0.4716(3) 0.53402(9) 1.05354(19) 0.0322(4) Uani 1 1 d . . . H14A H 0.6086 0.5326 1.0958 0.039 Uiso 1 1 calc R . . C15 C 0.3662(3) 0.58738(8) 1.0619(2) 0.0342(4) Uani 1 1 d . . . H15A H 0.4128 0.6167 1.0088 0.041 Uiso 1 1 calc R . . H15B H 0.3960 0.5995 1.1604 0.041 Uiso 1 1 calc R . . C16 C 0.1495(3) 0.58061(8) 1.0043(2) 0.0320(4) Uani 1 1 d . . . C17 C 0.0190(4) 0.60828(10) 1.0509(2) 0.0497(6) Uani 1 1 d . . . H17A H 0.0611 0.6342 1.1251 0.060 Uiso 1 1 calc R . . H17B H -0.1167 0.6022 1.0102 0.060 Uiso 1 1 calc R . . C18 C 0.4738(3) 0.43320(9) 0.97603(19) 0.0330(4) Uani 1 1 d . . . H18A H 0.3867 0.4038 0.9975 0.040 Uiso 1 1 calc R . . C19 C 0.6764(4) 0.42516(13) 1.0762(3) 0.0646(8) Uani 1 1 d . . . H19A H 0.6685 0.4289 1.1724 0.097 Uiso 1 1 calc R . . H19B H 0.7655 0.4535 1.0577 0.097 Uiso 1 1 calc R . . H19C H 0.7253 0.3880 1.0627 0.097 Uiso 1 1 calc R . . C20 C 0.4802(3) 0.42460(8) 0.82555(19) 0.0295(4) Uani 1 1 d . . . H20A H 0.3519 0.4340 0.7605 0.035 Uiso 1 1 calc R . . H20B H 0.5808 0.4490 0.8046 0.035 Uiso 1 1 calc R . . C21 C 0.8275(3) 0.32375(9) 0.7019(2) 0.0383(5) Uani 1 1 d . . . C22 C 0.8668(3) 0.28219(11) 0.5971(3) 0.0504(6) Uani 1 1 d . . . H22A H 1.0082 0.2772 0.6139 0.076 Uiso 1 1 calc R . . H22B H 0.8109 0.2963 0.5023 0.076 Uiso 1 1 calc R . . H22C H 0.8065 0.2463 0.6078 0.076 Uiso 1 1 calc R . . C23 C 0.9118(4) 0.29998(15) 0.8494(3) 0.0712(9) Uani 1 1 d . . . H23A H 1.0538 0.2957 0.8681 0.107 Uiso 1 1 calc R . . H23B H 0.8525 0.2636 0.8561 0.107 Uiso 1 1 calc R . . H23C H 0.8830 0.3255 0.9179 0.107 Uiso 1 1 calc R . . C24 C 0.9314(4) 0.37820(12) 0.6897(5) 0.0834(11) Uani 1 1 d . . . H24A H 1.0720 0.3713 0.7080 0.125 Uiso 1 1 calc R . . H24B H 0.9087 0.4050 0.7578 0.125 Uiso 1 1 calc R . . H24C H 0.8803 0.3933 0.5953 0.125 Uiso 1 1 calc R . . C25 C 0.4443(2) 0.26323(8) 0.6914(2) 0.0283(4) Uani 1 1 d . . . C26 C 0.4030(3) 0.22376(8) 0.5838(2) 0.0347(4) Uani 1 1 d . . . H26A H 0.4414 0.2310 0.5013 0.042 Uiso 1 1 calc R . . C27 C 0.3073(3) 0.17425(9) 0.5952(2) 0.0403(5) Uani 1 1 d . . . H27A H 0.2788 0.1483 0.5203 0.048 Uiso 1 1 calc R . . C28 C 0.2537(3) 0.16288(9) 0.7148(3) 0.0425(5) Uani 1 1 d . . . H28A H 0.1846 0.1296 0.7217 0.051 Uiso 1 1 calc R . . C29 C 0.3005(3) 0.19984(9) 0.8249(2) 0.0400(5) Uani 1 1 d . . . H29A H 0.2691 0.1911 0.9092 0.048 Uiso 1 1 calc R . . C30 C 0.3925(3) 0.24946(9) 0.8131(2) 0.0334(5) Uani 1 1 d . . . H30A H 0.4214 0.2748 0.8892 0.040 Uiso 1 1 calc R . . C31 C 0.4233(3) 0.36683(8) 0.50707(19) 0.0303(4) Uani 1 1 d . . . C32 C 0.2596(3) 0.34259(10) 0.4153(2) 0.0442(5) Uani 1 1 d . . . H32A H 0.2137 0.3078 0.4390 0.053 Uiso 1 1 calc R . . C33 C 0.1624(3) 0.36783(11) 0.2909(3) 0.0542(6) Uani 1 1 d . . . H33A H 0.0522 0.3500 0.2304 0.065 Uiso 1 1 calc R . . C34 C 0.2234(3) 0.41827(11) 0.2541(2) 0.0461(6) Uani 1 1 d . . . H34A H 0.1576 0.4353 0.1680 0.055 Uiso 1 1 calc R . . C35 C 0.3812(3) 0.44390(10) 0.3435(2) 0.0457(5) Uani 1 1 d . . . H35A H 0.4230 0.4792 0.3196 0.055 Uiso 1 1 calc R . . C36 C 0.4810(3) 0.41876(9) 0.4688(2) 0.0390(5) Uani 1 1 d . . . H36A H 0.5899 0.4372 0.5291 0.047 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Si1 0.0260(2) 0.0301(3) 0.0254(2) -0.0018(2) 0.00656(19) 0.0019(2) O1 0.0337(8) 0.0448(9) 0.0389(8) -0.0039(7) 0.0019(6) -0.0038(6) O2 0.0286(6) 0.0264(7) 0.0331(7) -0.0020(5) 0.0059(5) 0.0011(5) O3 0.0533(8) 0.0350(8) 0.0289(7) -0.0019(6) 0.0111(6) 0.0124(7) N1 0.0308(8) 0.0400(10) 0.0223(8) -0.0009(7) 0.0050(6) -0.0013(7) N2 0.0405(9) 0.0360(9) 0.0243(8) -0.0016(7) 0.0009(7) -0.0023(7) C1 0.0348(10) 0.0255(10) 0.0285(10) 0.0012(8) 0.0015(8) 0.0032(8) C2 0.0458(12) 0.0333(11) 0.0264(10) 0.0028(8) 0.0087(9) 0.0048(9) C3 0.0302(9) 0.0333(10) 0.0239(9) 0.0050(8) 0.0069(8) 0.0024(8) C4 0.0679(15) 0.0468(14) 0.0259(11) -0.0041(10) 0.0002(10) -0.0138(11) C5 0.0597(15) 0.0654(17) 0.0278(12) -0.0005(11) 0.0140(10) -0.0136(12) C6 0.0430(12) 0.0407(12) 0.0196(10) 0.0052(8) 0.0050(8) -0.0009(9) C7 0.0477(13) 0.0591(15) 0.0296(11) 0.0026(10) 0.0120(10) -0.0114(11) C8 0.0754(19) 0.0705(19) 0.0348(14) -0.0022(12) 0.0147(13) -0.0337(16) C9 0.108(2) 0.0476(15) 0.0388(14) -0.0016(12) 0.0177(15) -0.0277(16) C10 0.099(2) 0.0391(14) 0.0511(16) 0.0038(12) 0.0227(15) 0.0068(14) C11 0.0574(14) 0.0403(13) 0.0390(13) 0.0034(10) 0.0112(10) 0.0031(10) C12 0.0285(9) 0.0304(10) 0.0263(10) 0.0013(8) 0.0091(7) 0.0031(8) C13 0.0305(9) 0.0364(10) 0.0180(9) 0.0014(7) 0.0054(7) 0.0038(8) C14 0.0317(10) 0.0435(11) 0.0197(9) -0.0016(8) 0.0042(7) -0.0020(8) C15 0.0460(11) 0.0319(11) 0.0242(10) -0.0043(8) 0.0085(8) -0.0064(9) C16 0.0417(10) 0.0298(10) 0.0252(10) 0.0018(8) 0.0102(8) 0.0043(8) C17 0.0602(15) 0.0528(15) 0.0375(13) -0.0079(11) 0.0154(11) 0.0133(12) C18 0.0398(11) 0.0359(11) 0.0212(9) 0.0007(8) 0.0045(8) 0.0103(8) C19 0.0640(16) 0.0817(19) 0.0347(13) -0.0133(13) -0.0092(11) 0.0418(14) C20 0.0321(10) 0.0290(10) 0.0268(10) -0.0019(8) 0.0071(8) 0.0037(8) C21 0.0271(9) 0.0442(13) 0.0426(12) -0.0072(10) 0.0079(8) -0.0004(9) C22 0.0310(11) 0.0707(17) 0.0522(15) -0.0161(12) 0.0159(10) 0.0044(11) C23 0.0399(13) 0.125(3) 0.0427(15) -0.0078(16) 0.0010(11) 0.0317(15) C24 0.0362(14) 0.0605(19) 0.153(3) -0.0166(19) 0.0257(17) -0.0127(12) C25 0.0231(9) 0.0315(10) 0.0287(10) 0.0009(8) 0.0045(7) 0.0039(7) C26 0.0314(10) 0.0387(12) 0.0346(11) -0.0006(9) 0.0101(8) 0.0019(8) C27 0.0388(11) 0.0359(12) 0.0441(13) -0.0059(10) 0.0079(10) 0.0009(9) C28 0.0380(11) 0.0341(12) 0.0550(14) 0.0077(10) 0.0120(10) -0.0006(9) C29 0.0419(12) 0.0421(12) 0.0380(12) 0.0124(10) 0.0143(10) 0.0035(9) C30 0.0345(10) 0.0375(12) 0.0272(11) 0.0032(8) 0.0065(8) 0.0072(8) C31 0.0290(9) 0.0370(11) 0.0277(10) 0.0010(8) 0.0123(8) 0.0037(8) C32 0.0358(10) 0.0472(14) 0.0445(12) 0.0136(10) 0.0020(9) -0.0056(9) C33 0.0383(12) 0.0661(16) 0.0487(14) 0.0142(13) -0.0042(10) -0.0085(11) C34 0.0426(12) 0.0596(15) 0.0357(12) 0.0157(11) 0.0099(10) 0.0072(11) C35 0.0541(14) 0.0440(13) 0.0438(13) 0.0121(10) 0.0216(11) -0.0009(10) C36 0.0414(11) 0.0418(12) 0.0341(11) 0.0019(9) 0.0107(9) -0.0058(9) _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 O3 1.6402(14) . ? Si1 C25 1.872(2) . ? Si1 C31 1.8836(19) . ? Si1 C21 1.8842(19) . ? O1 C1 1.225(2) . ? O2 C13 1.386(2) . ? O2 C12 1.442(2) . ? O3 C20 1.414(2) . ? N1 C1 1.383(2) . ? N1 C12 1.444(2) . ? N1 C3 1.467(2) . ? N2 C1 1.364(3) . ? N2 C4 1.454(3) . ? N2 C2 1.467(3) . ? C2 C5 1.512(3) . ? C2 C3 1.555(3) . ? C2 H2A 1.0000 . ? C3 C6 1.519(3) . ? C3 H3A 1.0000 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C7 1.389(3) . ? C6 C11 1.390(3) . ? C7 C8 1.382(4) . ? C7 H7A 0.9500 . ? C8 C9 1.371(4) . ? C8 H8A 0.9500 . ? C9 C10 1.385(4) . ? C9 H9A 0.9500 . ? C10 C11 1.384(4) . ? C10 H10A 0.9500 . ? C11 H11A 0.9500 . ? C12 C16 1.503(3) . ? C12 H12A 1.0000 . ? C13 C14 1.328(3) . ? C13 C18 1.498(3) . ? C14 C15 1.498(3) . ? C14 H14A 0.9500 . ? C15 C16 1.498(3) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.324(3) . ? C17 H17A 0.9500 . ? C17 H17B 0.9500 . ? C18 C19 1.524(3) . ? C18 C20 1.526(3) . ? C18 H18A 1.0000 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C24 1.522(3) . ? C21 C22 1.524(3) . ? C21 C23 1.537(3) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C30 1.400(3) . ? C25 C26 1.400(3) . ? C26 C27 1.389(3) . ? C26 H26A 0.9500 . ? C27 C28 1.375(3) . ? C27 H27A 0.9500 . ? C28 C29 1.379(3) . ? C28 H28A 0.9500 . ? C29 C30 1.379(3) . ? C29 H29A 0.9500 . ? C30 H30A 0.9500 . ? C31 C32 1.395(3) . ? C31 C36 1.397(3) . ? C32 C33 1.383(3) . ? C32 H32A 0.9500 . ? C33 C34 1.369(3) . ? C33 H33A 0.9500 . ? C34 C35 1.373(3) . ? C34 H34A 0.9500 . ? C35 C36 1.394(3) . ? C35 H35A 0.9500 . ? C36 H36A 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 O3 Si1 C25 104.02(8) . . ? O3 Si1 C31 110.83(8) . . ? C25 Si1 C31 109.68(9) . . ? O3 Si1 C21 107.97(9) . . ? C25 Si1 C21 109.26(9) . . ? C31 Si1 C21 114.55(9) . . ? C13 O2 C12 118.27(14) . . ? C20 O3 Si1 132.16(13) . . ? C1 N1 C12 118.77(16) . . ? C1 N1 C3 111.70(15) . . ? C12 N1 C3 125.94(14) . . ? C1 N2 C4 118.23(18) . . ? C1 N2 C2 110.76(15) . . ? C4 N2 C2 118.82(18) . . ? O1 C1 N2 126.55(17) . . ? O1 C1 N1 125.18(18) . . ? N2 C1 N1 108.23(17) . . ? N2 C2 C5 113.31(17) . . ? N2 C2 C3 102.25(15) . . ? C5 C2 C3 116.07(17) . . ? N2 C2 H2A 108.3 . . ? C5 C2 H2A 108.3 . . ? C3 C2 H2A 108.3 . . ? N1 C3 C6 113.12(16) . . ? N1 C3 C2 102.04(15) . . ? C6 C3 C2 115.10(16) . . ? N1 C3 H3A 108.8 . . ? C6 C3 H3A 108.8 . . ? C2 C3 H3A 108.8 . . ? N2 C4 H4A 109.5 . . ? N2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? N2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C2 C5 H5A 109.5 . . ? C2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C7 C6 C11 118.9(2) . . ? C7 C6 C3 118.68(19) . . ? C11 C6 C3 122.41(19) . . ? C8 C7 C6 120.9(3) . . ? C8 C7 H7A 119.5 . . ? C6 C7 H7A 119.5 . . ? C9 C8 C7 119.9(3) . . ? C9 C8 H8A 120.0 . . ? C7 C8 H8A 120.0 . . ? C8 C9 C10 119.9(3) . . ? C8 C9 H9A 120.1 . . ? C10 C9 H9A 120.1 . . ? C11 C10 C9 120.5(3) . . ? C11 C10 H10A 119.7 . . ? C9 C10 H10A 119.7 . . ? C10 C11 C6 119.9(2) . . ? C10 C11 H11A 120.1 . . ? C6 C11 H11A 120.1 . . ? O2 C12 N1 109.63(15) . . ? O2 C12 C16 111.07(14) . . ? N1 C12 C16 115.57(16) . . ? O2 C12 H12A 106.7 . . ? N1 C12 H12A 106.7 . . ? C16 C12 H12A 106.7 . . ? C14 C13 O2 122.68(17) . . ? C14 C13 C18 127.94(17) . . ? O2 C13 C18 109.38(16) . . ? C13 C14 C15 123.43(17) . . ? C13 C14 H14A 118.3 . . ? C15 C14 H14A 118.3 . . ? C14 C15 C16 111.32(16) . . ? C14 C15 H15A 109.4 . . ? C16 C15 H15A 109.4 . . ? C14 C15 H15B 109.4 . . ? C16 C15 H15B 109.4 . . ? H15A C15 H15B 108.0 . . ? C17 C16 C15 123.8(2) . . ? C17 C16 C12 119.3(2) . . ? C15 C16 C12 116.91(16) . . ? C16 C17 H17A 120.0 . . ? C16 C17 H17B 120.0 . . ? H17A C17 H17B 120.0 . . ? C13 C18 C19 113.76(17) . . ? C13 C18 C20 109.89(15) . . ? C19 C18 C20 110.50(18) . . ? C13 C18 H18A 107.5 . . ? C19 C18 H18A 107.5 . . ? C20 C18 H18A 107.5 . . ? C18 C19 H19A 109.5 . . ? C18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O3 C20 C18 107.92(15) . . ? O3 C20 H20A 110.1 . . ? C18 C20 H20A 110.1 . . ? O3 C20 H20B 110.1 . . ? C18 C20 H20B 110.1 . . ? H20A C20 H20B 108.4 . . ? C24 C21 C22 108.9(2) . . ? C24 C21 C23 108.9(2) . . ? C22 C21 C23 108.4(2) . . ? C24 C21 Si1 113.03(16) . . ? C22 C21 Si1 110.76(14) . . ? C23 C21 Si1 106.73(15) . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C24 H24A 109.5 . . ? C21 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C21 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C30 C25 C26 117.00(18) . . ? C30 C25 Si1 119.82(15) . . ? C26 C25 Si1 123.16(15) . . ? C27 C26 C25 121.41(19) . . ? C27 C26 H26A 119.3 . . ? C25 C26 H26A 119.3 . . ? C28 C27 C26 119.9(2) . . ? C28 C27 H27A 120.1 . . ? C26 C27 H27A 120.1 . . ? C27 C28 C29 119.9(2) . . ? C27 C28 H28A 120.0 . . ? C29 C28 H28A 120.0 . . ? C28 C29 C30 120.3(2) . . ? C28 C29 H29A 119.8 . . ? C30 C29 H29A 119.8 . . ? C29 C30 C25 121.39(19) . . ? C29 C30 H30A 119.3 . . ? C25 C30 H30A 119.3 . . ? C32 C31 C36 116.58(18) . . ? C32 C31 Si1 122.13(16) . . ? C36 C31 Si1 121.26(15) . . ? C33 C32 C31 121.9(2) . . ? C33 C32 H32A 119.1 . . ? C31 C32 H32A 119.1 . . ? C34 C33 C32 120.6(2) . . ? C34 C33 H33A 119.7 . . ? C32 C33 H33A 119.7 . . ? C33 C34 C35 119.0(2) . . ? C33 C34 H34A 120.5 . . ? C35 C34 H34A 120.5 . . ? C34 C35 C36 120.9(2) . . ? C34 C35 H35A 119.6 . . ? C36 C35 H35A 119.6 . . ? C35 C36 C31 121.0(2) . . ? C35 C36 H36A 119.5 . . ? C31 C36 H36A 119.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C25 Si1 O3 C20 -142.17(18) . . . . ? C31 Si1 O3 C20 -24.4(2) . . . . ? C21 Si1 O3 C20 101.83(19) . . . . ? C4 N2 C1 O1 -23.3(3) . . . . ? C2 N2 C1 O1 -165.38(19) . . . . ? C4 N2 C1 N1 158.71(18) . . . . ? C2 N2 C1 N1 16.6(2) . . . . ? C12 N1 C1 O1 19.6(3) . . . . ? C3 N1 C1 O1 179.49(18) . . . . ? C12 N1 C1 N2 -162.43(16) . . . . ? C3 N1 C1 N2 -2.5(2) . . . . ? C1 N2 C2 C5 -148.47(18) . . . . ? C4 N2 C2 C5 69.7(2) . . . . ? C1 N2 C2 C3 -22.8(2) . . . . ? C4 N2 C2 C3 -164.61(17) . . . . ? C1 N1 C3 C6 113.01(18) . . . . ? C12 N1 C3 C6 -88.8(2) . . . . ? C1 N1 C3 C2 -11.2(2) . . . . ? C12 N1 C3 C2 146.94(17) . . . . ? N2 C2 C3 N1 19.41(18) . . . . ? C5 C2 C3 N1 143.26(18) . . . . ? N2 C2 C3 C6 -103.50(18) . . . . ? C5 C2 C3 C6 20.4(3) . . . . ? N1 C3 C6 C7 153.10(17) . . . . ? C2 C3 C6 C7 -90.1(2) . . . . ? N1 C3 C6 C11 -25.6(3) . . . . ? C2 C3 C6 C11 91.2(2) . . . . ? C11 C6 C7 C8 -0.1(3) . . . . ? C3 C6 C7 C8 -178.8(2) . . . . ? C6 C7 C8 C9 0.5(4) . . . . ? C7 C8 C9 C10 -1.0(4) . . . . ? C8 C9 C10 C11 1.1(4) . . . . ? C9 C10 C11 C6 -0.7(4) . . . . ? C7 C6 C11 C10 0.2(3) . . . . ? C3 C6 C11 C10 178.9(2) . . . . ? C13 O2 C12 N1 89.02(18) . . . . ? C13 O2 C12 C16 -39.9(2) . . . . ? C1 N1 C12 O2 94.79(18) . . . . ? C3 N1 C12 O2 -62.0(2) . . . . ? C1 N1 C12 C16 -138.78(18) . . . . ? C3 N1 C12 C16 64.4(2) . . . . ? C12 O2 C13 C14 17.8(3) . . . . ? C12 O2 C13 C18 -162.14(15) . . . . ? O2 C13 C14 C15 0.3(3) . . . . ? C18 C13 C14 C15 -179.72(18) . . . . ? C13 C14 C15 C16 6.3(3) . . . . ? C14 C15 C16 C17 147.8(2) . . . . ? C14 C15 C16 C12 -30.2(2) . . . . ? O2 C12 C16 C17 -131.2(2) . . . . ? N1 C12 C16 C17 103.1(2) . . . . ? O2 C12 C16 C15 46.9(2) . . . . ? N1 C12 C16 C15 -78.8(2) . . . . ? C14 C13 C18 C19 16.2(3) . . . . ? O2 C13 C18 C19 -163.85(19) . . . . ? C14 C13 C18 C20 -108.3(2) . . . . ? O2 C13 C18 C20 71.7(2) . . . . ? Si1 O3 C20 C18 -179.07(14) . . . . ? C13 C18 C20 O3 -167.56(16) . . . . ? C19 C18 C20 O3 66.1(2) . . . . ? O3 Si1 C21 C24 -68.2(2) . . . . ? C25 Si1 C21 C24 179.2(2) . . . . ? C31 Si1 C21 C24 55.8(2) . . . . ? O3 Si1 C21 C22 169.27(16) . . . . ? C25 Si1 C21 C22 56.75(18) . . . . ? C31 Si1 C21 C22 -66.73(19) . . . . ? O3 Si1 C21 C23 51.46(18) . . . . ? C25 Si1 C21 C23 -61.07(19) . . . . ? C31 Si1 C21 C23 175.46(17) . . . . ? O3 Si1 C25 C30 -11.41(16) . . . . ? C31 Si1 C25 C30 -130.00(14) . . . . ? C21 Si1 C25 C30 103.68(16) . . . . ? O3 Si1 C25 C26 166.75(15) . . . . ? C31 Si1 C25 C26 48.16(17) . . . . ? C21 Si1 C25 C26 -78.16(17) . . . . ? C30 C25 C26 C27 2.7(3) . . . . ? Si1 C25 C26 C27 -175.47(15) . . . . ? C25 C26 C27 C28 -1.0(3) . . . . ? C26 C27 C28 C29 -2.0(3) . . . . ? C27 C28 C29 C30 3.1(3) . . . . ? C28 C29 C30 C25 -1.3(3) . . . . ? C26 C25 C30 C29 -1.6(3) . . . . ? Si1 C25 C30 C29 176.66(15) . . . . ? O3 Si1 C31 C32 -111.08(18) . . . . ? C25 Si1 C31 C32 3.2(2) . . . . ? C21 Si1 C31 C32 126.46(17) . . . . ? O3 Si1 C31 C36 67.13(18) . . . . ? C25 Si1 C31 C36 -178.58(16) . . . . ? C21 Si1 C31 C36 -55.33(19) . . . . ? C36 C31 C32 C33 1.8(3) . . . . ? Si1 C31 C32 C33 -179.95(19) . . . . ? C31 C32 C33 C34 -0.6(4) . . . . ? C32 C33 C34 C35 -0.9(4) . . . . ? C33 C34 C35 C36 1.2(4) . . . . ? C34 C35 C36 C31 0.0(3) . . . . ? C32 C31 C36 C35 -1.4(3) . . . . ? Si1 C31 C36 C35 -179.72(17) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 0.228 _refine_diff_density_min -0.193 _refine_diff_density_rms 0.033