data_7ab22b _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H26 N2 O2 Si' _chemical_formula_weight 522.66 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 Pna21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 21.4414(2) _cell_length_b 14.3760(3) _cell_length_c 9.1017(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2805.52(17) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plates _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.237 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1096 _exptl_absorpt_coefficient_mu 0.117 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 Kappa CCD' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6216 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0802 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 27.50 _reflns_number_total 6216 _reflns_number_gt 3967 _reflns_threshold_expression >2sigma(I) _publ_section_references ; Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97. (1999) J. Appl. Cryst. 32, 115-119. Otwinowski, Z. and Minor, W. (1997). Methods in Enzymology, 276, Macromolecular Crystallography, part A, 307-326, C. W. Carter, Jr. and R. M. Sweets, Eds., Academic Press. Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens Analytical X-ray Instruments, Inc., Madison, WI, USA. ; _computing_data_collection 'Collect software, Nonius B.V. 1998' _computing_cell_refinement 'Collect software, Nonius B.V. 1998' _computing_data_reduction ; DENZO and Scalepack (Otwinoski and Minor, 1997) ; _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. ; _computing_structure_refinement 'XL SHELXTL/PC, Siemens Analytical' _computing_molecular_graphics 'XP SHELXTL/PC, Siemens Analytical' _computing_publication_material ? _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^)+(0.0224P)^2^+0.8437P] 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 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 0.65(13) _refine_ls_number_reflns 6216 _refine_ls_number_parameters 361 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1127 _refine_ls_R_factor_gt 0.0500 _refine_ls_wR_factor_ref 0.0930 _refine_ls_wR_factor_gt 0.0772 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _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 0.36981(3) 0.39756(5) 0.26290(8) 0.03949(19) Uani 1 1 d . . . C2 C 0.43225(10) 0.35568(18) 0.3897(3) 0.0346(6) Uani 1 1 d . . . C3 C 0.40667(10) 0.33065(17) 0.5214(3) 0.0320(6) Uani 1 1 d . . . C4 C 0.33706(10) 0.33691(17) 0.5299(3) 0.0311(6) Uani 1 1 d . . . C5 C 0.31007(10) 0.37531(18) 0.4068(3) 0.0343(6) Uani 1 1 d . . . C6 C 0.35325(14) 0.3235(3) 0.1020(3) 0.0688(10) Uani 1 1 d . . . H6A H 0.3208 0.3508 0.0435 0.103 Uiso 1 1 d R . . H6B H 0.3903 0.3169 0.0436 0.103 Uiso 1 1 d R . . H6C H 0.3401 0.2634 0.1359 0.103 Uiso 1 1 d R . . C7 C 0.37920(12) 0.5211(2) 0.2148(4) 0.0620(9) Uani 1 1 d . . . H7A H 0.3877 0.5564 0.3021 0.093 Uiso 1 1 d R . . H7B H 0.4133 0.5278 0.1473 0.093 Uiso 1 1 d R . . H7C H 0.3416 0.5436 0.1699 0.093 Uiso 1 1 d R . . C8 C 0.49735(11) 0.36124(18) 0.3644(3) 0.0340(6) Uani 1 1 d . . . C9 C 0.55150(11) 0.36873(17) 0.3349(3) 0.0352(6) Uani 1 1 d . . . C10 C 0.61750(10) 0.37583(17) 0.3103(3) 0.0325(6) Uani 1 1 d . . . C11 C 0.64057(10) 0.41944(18) 0.1850(3) 0.0345(6) Uani 1 1 d . . . H11 H 0.6122 0.4431 0.1125 0.041 Uiso 1 1 d R . . C12 C 0.70410(10) 0.42908(18) 0.1645(3) 0.0371(6) Uani 1 1 d . . . H12 H 0.7208 0.4596 0.0793 0.044 Uiso 1 1 d R . . C13 C 0.74379(10) 0.39358(17) 0.2700(4) 0.0358(6) Uani 1 1 d . . . C14 C 0.72293(11) 0.34955(18) 0.3935(3) 0.0406(7) Uani 1 1 d . . . H14 H 0.7518 0.3260 0.4650 0.049 Uiso 1 1 d R . . C15 C 0.65913(11) 0.34057(18) 0.4134(3) 0.0399(7) Uani 1 1 d . . . H15 H 0.6431 0.3094 0.4987 0.048 Uiso 1 1 d R . . N16 N 0.81118(9) 0.40432(16) 0.2488(3) 0.0474(6) Uani 1 1 d . . . O17 O 0.84645(8) 0.37226(15) 0.3411(3) 0.0639(6) Uani 1 1 d . . . O18 O 0.82913(8) 0.44383(16) 0.1369(3) 0.0659(6) Uani 1 1 d . . . C19 C 0.44640(10) 0.30355(18) 0.6480(3) 0.0329(6) Uani 1 1 d . . . C20 C 0.48428(11) 0.22535(19) 0.6396(3) 0.0446(7) Uani 1 1 d . . . H20 H 0.4824 0.1867 0.5537 0.054 Uiso 1 1 d R . . C21 C 0.52426(12) 0.2024(2) 0.7537(4) 0.0556(8) Uani 1 1 d . . . H21 H 0.5493 0.1472 0.7475 0.067 Uiso 1 1 d R . . C22 C 0.52802(12) 0.2580(2) 0.8750(4) 0.0548(8) Uani 1 1 d . . . H22 H 0.5562 0.2422 0.9532 0.066 Uiso 1 1 d R . . C23 C 0.49152(13) 0.3363(2) 0.8846(3) 0.0529(8) Uani 1 1 d . . . H23 H 0.4946 0.3762 0.9689 0.063 Uiso 1 1 d R . . C24 C 0.45039(11) 0.35877(18) 0.7718(3) 0.0426(6) Uani 1 1 d . . . H24 H 0.4239 0.4124 0.7799 0.051 Uiso 1 1 d R . . C25 C 0.30082(10) 0.29854(18) 0.6541(3) 0.0317(6) Uani 1 1 d . . . C26 C 0.31677(11) 0.21443(18) 0.7202(3) 0.0376(6) Uani 1 1 d . . . H26 H 0.3546 0.1835 0.6919 0.045 Uiso 1 1 d R . . C27 C 0.27886(12) 0.1757(2) 0.8259(3) 0.0494(7) Uani 1 1 d . . . H27 H 0.2894 0.1166 0.8683 0.059 Uiso 1 1 d R . . C28 C 0.22496(12) 0.2205(2) 0.8699(3) 0.0539(8) Uani 1 1 d . . . H28 H 0.1990 0.1937 0.9446 0.065 Uiso 1 1 d R . . C29 C 0.20899(11) 0.3035(2) 0.8083(3) 0.0476(7) Uani 1 1 d . . . H29 H 0.1720 0.3350 0.8408 0.057 Uiso 1 1 d R . . C30 C 0.24583(10) 0.34270(18) 0.7000(3) 0.0382(6) Uani 1 1 d . . . H30 H 0.2338 0.4003 0.6549 0.046 Uiso 1 1 d R . . C31 C 0.24591(11) 0.38501(17) 0.3719(3) 0.0358(6) Uani 1 1 d . . . C32 C 0.19553(11) 0.39707(17) 0.3179(3) 0.0374(6) Uani 1 1 d . . . C33 C 0.13577(10) 0.41116(16) 0.2505(3) 0.0348(6) Uani 1 1 d . . . C34 C 0.08067(10) 0.37373(18) 0.3058(3) 0.0395(7) Uani 1 1 d . . . H34 H 0.0825 0.3361 0.3928 0.047 Uiso 1 1 d R . . C35 C 0.02386(10) 0.38800(17) 0.2393(3) 0.0401(7) Uani 1 1 d . . . H35 H -0.0135 0.3612 0.2792 0.048 Uiso 1 1 d R . . C36 C 0.02037(10) 0.44144(18) 0.1117(3) 0.0397(7) Uani 1 1 d . . . C37 C 0.07502(10) 0.47779(19) 0.0521(3) 0.0436(7) Uani 1 1 d . . . H37 H 0.0733 0.5129 -0.0376 0.052 Uiso 1 1 d R . . C38 C 0.13149(11) 0.46311(18) 0.1209(3) 0.0413(7) Uani 1 1 d . . . H38 H 0.1688 0.4889 0.0790 0.050 Uiso 1 1 d R . . N39 N -0.03624(10) 0.4577(2) 0.0443(3) 0.0604(8) Uani 1 1 d . . . H39A H -0.0744(15) 0.433(2) 0.096(4) 0.081(10) Uiso 1 1 d . . . H39B H -0.0354(14) 0.497(3) -0.043(4) 0.086(12) Uiso 1 1 d . . . 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 0.0279(3) 0.0545(5) 0.0361(4) 0.0087(4) -0.0008(3) -0.0032(3) C2 0.0248(12) 0.0416(15) 0.0375(15) 0.0011(12) 0.0017(12) 0.0005(11) C3 0.0269(12) 0.0351(15) 0.0341(14) 0.0008(12) -0.0002(11) -0.0004(11) C4 0.0256(12) 0.0322(14) 0.0356(14) -0.0011(12) -0.0010(12) -0.0002(11) C5 0.0250(12) 0.0395(16) 0.0385(15) 0.0017(13) -0.0012(12) -0.0004(11) C6 0.0588(19) 0.108(3) 0.0398(18) -0.0006(18) 0.0016(15) -0.0175(19) C7 0.0433(15) 0.072(2) 0.071(2) 0.0291(18) -0.0048(15) -0.0014(15) C8 0.0275(14) 0.0407(16) 0.0337(15) 0.0029(13) 0.0045(11) 0.0004(11) C9 0.0319(14) 0.0378(15) 0.0360(15) -0.0002(12) 0.0037(12) 0.0007(11) C10 0.0254(12) 0.0349(14) 0.0372(15) -0.0026(12) 0.0040(11) 0.0017(11) C11 0.0243(13) 0.0416(16) 0.0375(15) 0.0002(12) -0.0021(11) 0.0049(11) C12 0.0317(13) 0.0377(16) 0.0418(16) -0.0019(13) 0.0036(12) -0.0005(12) C13 0.0196(11) 0.0382(14) 0.0496(16) -0.0074(14) -0.0026(13) 0.0014(10) C14 0.0333(14) 0.0405(16) 0.0480(17) 0.0012(14) -0.0076(14) 0.0019(12) C15 0.0353(14) 0.0418(17) 0.0427(16) 0.0027(13) 0.0002(13) 0.0002(12) N16 0.0275(11) 0.0519(15) 0.0628(16) -0.0062(15) 0.0013(14) 0.0018(11) O17 0.0302(10) 0.0779(15) 0.0837(16) -0.0004(14) -0.0187(11) 0.0020(10) O18 0.0299(10) 0.0872(17) 0.0806(17) 0.0069(15) 0.0124(11) -0.0019(11) C19 0.0201(11) 0.0420(16) 0.0366(15) 0.0051(13) 0.0027(11) -0.0001(11) C20 0.0357(14) 0.0508(19) 0.0474(17) -0.0018(15) -0.0034(14) 0.0073(13) C21 0.0434(16) 0.060(2) 0.063(2) 0.008(2) -0.0025(17) 0.0149(14) C22 0.0341(15) 0.077(2) 0.053(2) 0.0188(19) -0.0091(15) 0.0074(15) C23 0.0464(16) 0.071(2) 0.0410(17) -0.0040(16) -0.0082(14) -0.0053(15) C24 0.0344(13) 0.0515(17) 0.0419(16) -0.0012(15) -0.0029(13) 0.0046(12) C25 0.0220(11) 0.0406(16) 0.0326(14) -0.0006(12) -0.0040(11) -0.0050(11) C26 0.0290(13) 0.0431(16) 0.0407(16) -0.0003(13) -0.0021(12) -0.0050(11) C27 0.0447(16) 0.0540(18) 0.0496(17) 0.0125(15) -0.0027(14) -0.0104(14) C28 0.0384(16) 0.074(2) 0.0491(19) 0.0154(17) 0.0036(14) -0.0137(15) C29 0.0313(13) 0.0644(19) 0.0470(18) 0.0010(16) 0.0099(13) -0.0051(13) C30 0.0290(12) 0.0451(16) 0.0404(15) -0.0001(12) 0.0005(12) -0.0036(11) C31 0.0290(13) 0.0411(16) 0.0372(15) 0.0062(13) -0.0004(12) -0.0017(11) C32 0.0325(13) 0.0385(15) 0.0413(15) 0.0024(13) 0.0000(12) -0.0014(12) C33 0.0236(11) 0.0382(14) 0.0428(15) 0.0007(14) -0.0039(12) 0.0009(10) C34 0.0351(14) 0.0400(15) 0.0435(17) 0.0044(12) 0.0004(13) -0.0003(12) C35 0.0217(12) 0.0483(16) 0.0502(18) 0.0044(16) 0.0069(13) 0.0014(11) C36 0.0241(12) 0.0420(16) 0.0531(18) 0.0037(14) -0.0026(12) 0.0044(12) C37 0.0285(13) 0.0526(18) 0.0496(17) 0.0102(14) -0.0009(13) 0.0006(12) C38 0.0246(13) 0.0482(17) 0.0511(17) 0.0068(14) 0.0002(13) -0.0011(12) N39 0.0227(12) 0.089(2) 0.0696(19) 0.0288(17) -0.0039(12) 0.0040(13) _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 C7 1.840(3) . ? Si1 C6 1.846(3) . ? Si1 C5 1.860(3) . ? Si1 C2 1.867(2) . ? C2 C3 1.366(3) . ? C2 C8 1.417(3) . ? C3 C19 1.485(3) . ? C3 C4 1.497(3) . ? C4 C5 1.376(3) . ? C4 C25 1.478(3) . ? C5 C31 1.419(3) . ? C6 H6A 0.9601 . ? C6 H6B 0.9600 . ? C6 H6C 0.9599 . ? C7 H7A 0.9601 . ? C7 H7B 0.9601 . ? C7 H7C 0.9598 . ? C8 C9 1.196(3) . ? C9 C10 1.436(3) . ? C10 C15 1.391(3) . ? C10 C11 1.392(3) . ? C11 C12 1.382(3) . ? C11 H11 0.9601 . ? C12 C13 1.381(4) . ? C12 H12 0.9600 . ? C13 C14 1.366(4) . ? C13 N16 1.466(3) . ? C14 C15 1.386(3) . ? C14 H14 0.9601 . ? C15 H15 0.9600 . ? N16 O17 1.220(3) . ? N16 O18 1.228(3) . ? C19 C24 1.381(4) . ? C19 C20 1.389(3) . ? C20 C21 1.386(4) . ? C20 H20 0.9600 . ? C21 C22 1.365(4) . ? C21 H21 0.9600 . ? C22 C23 1.374(4) . ? C22 H22 0.9600 . ? C23 C24 1.392(4) . ? C23 H23 0.9600 . ? C24 H24 0.9600 . ? C25 C26 1.393(3) . ? C25 C30 1.403(3) . ? C26 C27 1.377(3) . ? C26 H26 0.9599 . ? C27 C28 1.382(4) . ? C27 H27 0.9601 . ? C28 C29 1.362(4) . ? C28 H28 0.9601 . ? C29 C30 1.383(3) . ? C29 H29 0.9599 . ? C30 H30 0.9601 . ? C31 C32 1.200(3) . ? C32 C33 1.435(3) . ? C33 C34 1.392(3) . ? C33 C38 1.399(4) . ? C34 C35 1.375(3) . ? C34 H34 0.9600 . ? C35 C36 1.394(4) . ? C35 H35 0.9598 . ? C36 N39 1.380(3) . ? C36 C37 1.393(3) . ? C37 C38 1.380(3) . ? C37 H37 0.9601 . ? C38 H38 0.9601 . ? N39 H39A 1.01(3) . ? N39 H39B 0.97(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C7 Si1 C6 112.91(15) . . ? C7 Si1 C5 114.13(13) . . ? C6 Si1 C5 109.10(12) . . ? C7 Si1 C2 112.32(12) . . ? C6 Si1 C2 116.26(14) . . ? C5 Si1 C2 90.16(11) . . ? C3 C2 C8 123.6(2) . . ? C3 C2 Si1 109.84(16) . . ? C8 C2 Si1 126.0(2) . . ? C2 C3 C19 121.3(2) . . ? C2 C3 C4 115.4(2) . . ? C19 C3 C4 123.2(2) . . ? C5 C4 C25 123.4(2) . . ? C5 C4 C3 113.7(2) . . ? C25 C4 C3 122.7(2) . . ? C4 C5 C31 129.0(2) . . ? C4 C5 Si1 110.64(16) . . ? C31 C5 Si1 119.54(19) . . ? Si1 C6 H6A 110.0 . . ? Si1 C6 H6B 109.7 . . ? H6A C6 H6B 109.5 . . ? Si1 C6 H6C 108.7 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? Si1 C7 H7A 109.5 . . ? Si1 C7 H7B 109.4 . . ? H7A C7 H7B 109.5 . . ? Si1 C7 H7C 109.6 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C9 C8 C2 175.9(3) . . ? C8 C9 C10 175.8(3) . . ? C15 C10 C11 119.3(2) . . ? C15 C10 C9 120.1(2) . . ? C11 C10 C9 120.6(2) . . ? C12 C11 C10 120.4(2) . . ? C12 C11 H11 119.8 . . ? C10 C11 H11 119.8 . . ? C13 C12 C11 118.4(2) . . ? C13 C12 H12 120.1 . . ? C11 C12 H12 121.5 . . ? C14 C13 C12 122.8(2) . . ? C14 C13 N16 118.7(3) . . ? C12 C13 N16 118.5(3) . . ? C13 C14 C15 118.3(2) . . ? C13 C14 H14 120.6 . . ? C15 C14 H14 121.1 . . ? C14 C15 C10 120.7(2) . . ? C14 C15 H15 120.2 . . ? C10 C15 H15 119.1 . . ? O17 N16 O18 123.5(2) . . ? O17 N16 C13 118.7(3) . . ? O18 N16 C13 117.8(3) . . ? C24 C19 C20 118.3(2) . . ? C24 C19 C3 121.2(2) . . ? C20 C19 C3 120.4(2) . . ? C21 C20 C19 120.9(3) . . ? C21 C20 H20 119.9 . . ? C19 C20 H20 119.3 . . ? C22 C21 C20 120.2(3) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C21 C22 C23 119.8(3) . . ? C21 C22 H22 119.9 . . ? C23 C22 H22 120.3 . . ? C22 C23 C24 120.3(3) . . ? C22 C23 H23 120.1 . . ? C24 C23 H23 119.6 . . ? C19 C24 C23 120.5(2) . . ? C19 C24 H24 119.2 . . ? C23 C24 H24 120.3 . . ? C26 C25 C30 118.0(2) . . ? C26 C25 C4 121.7(2) . . ? C30 C25 C4 120.1(2) . . ? C27 C26 C25 120.5(2) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 119.5 . . ? C26 C27 C28 120.5(3) . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 119.5 . . ? C29 C28 C27 119.9(3) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 120.2 . . ? C28 C29 C30 120.5(3) . . ? C28 C29 H29 119.6 . . ? C30 C29 H29 119.9 . . ? C29 C30 C25 120.5(2) . . ? C29 C30 H30 120.2 . . ? C25 C30 H30 119.3 . . ? C32 C31 C5 168.3(3) . . ? C31 C32 C33 178.9(3) . . ? C34 C33 C38 117.1(2) . . ? C34 C33 C32 123.3(3) . . ? C38 C33 C32 119.6(2) . . ? C35 C34 C33 122.3(2) . . ? C35 C34 H34 118.9 . . ? C33 C34 H34 118.8 . . ? C34 C35 C36 119.7(2) . . ? C34 C35 H35 120.8 . . ? C36 C35 H35 119.4 . . ? N39 C36 C37 120.2(3) . . ? N39 C36 C35 120.7(2) . . ? C37 C36 C35 119.1(2) . . ? C38 C37 C36 120.2(3) . . ? C38 C37 H37 120.1 . . ? C36 C37 H37 119.7 . . ? C37 C38 C33 121.5(2) . . ? C37 C38 H38 119.4 . . ? C33 C38 H38 119.1 . . ? C36 N39 H39A 116.4(18) . . ? C36 N39 H39B 116.4(19) . . ? H39A N39 H39B 127(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 C7 Si1 C2 C3 115.7(2) . . . . ? C6 Si1 C2 C3 -112.1(2) . . . . ? C5 Si1 C2 C3 -0.6(2) . . . . ? C7 Si1 C2 C8 -55.5(3) . . . . ? C6 Si1 C2 C8 76.7(3) . . . . ? C5 Si1 C2 C8 -171.8(2) . . . . ? C8 C2 C3 C19 -2.4(4) . . . . ? Si1 C2 C3 C19 -173.88(19) . . . . ? C8 C2 C3 C4 174.9(2) . . . . ? Si1 C2 C3 C4 3.4(3) . . . . ? C2 C3 C4 C5 -5.6(3) . . . . ? C19 C3 C4 C5 171.6(2) . . . . ? C2 C3 C4 C25 169.8(2) . . . . ? C19 C3 C4 C25 -12.9(4) . . . . ? C25 C4 C5 C31 -1.1(4) . . . . ? C3 C4 C5 C31 174.4(3) . . . . ? C25 C4 C5 Si1 -170.57(19) . . . . ? C3 C4 C5 Si1 4.9(3) . . . . ? C7 Si1 C5 C4 -117.2(2) . . . . ? C6 Si1 C5 C4 115.4(2) . . . . ? C2 Si1 C5 C4 -2.6(2) . . . . ? C7 Si1 C5 C31 72.1(2) . . . . ? C6 Si1 C5 C31 -55.2(3) . . . . ? C2 Si1 C5 C31 -173.2(2) . . . . ? C3 C2 C8 C9 -168(4) . . . . ? Si1 C2 C8 C9 2(4) . . . . ? C2 C8 C9 C10 167(3) . . . . ? C8 C9 C10 C15 12(4) . . . . ? C8 C9 C10 C11 -166(4) . . . . ? C15 C10 C11 C12 -1.1(4) . . . . ? C9 C10 C11 C12 177.6(2) . . . . ? C10 C11 C12 C13 0.7(4) . . . . ? C11 C12 C13 C14 -0.1(4) . . . . ? C11 C12 C13 N16 -179.6(2) . . . . ? C12 C13 C14 C15 -0.2(4) . . . . ? N16 C13 C14 C15 179.3(2) . . . . ? C13 C14 C15 C10 -0.2(4) . . . . ? C11 C10 C15 C14 0.9(4) . . . . ? C9 C10 C15 C14 -177.9(2) . . . . ? C14 C13 N16 O17 1.2(4) . . . . ? C12 C13 N16 O17 -179.3(2) . . . . ? C14 C13 N16 O18 179.8(2) . . . . ? C12 C13 N16 O18 -0.7(4) . . . . ? C2 C3 C19 C24 111.7(3) . . . . ? C4 C3 C19 C24 -65.4(3) . . . . ? C2 C3 C19 C20 -63.2(3) . . . . ? C4 C3 C19 C20 119.7(3) . . . . ? C24 C19 C20 C21 1.1(4) . . . . ? C3 C19 C20 C21 176.2(2) . . . . ? C19 C20 C21 C22 -1.5(4) . . . . ? C20 C21 C22 C23 0.7(4) . . . . ? C21 C22 C23 C24 0.5(4) . . . . ? C20 C19 C24 C23 0.2(4) . . . . ? C3 C19 C24 C23 -174.9(2) . . . . ? C22 C23 C24 C19 -1.0(4) . . . . ? C5 C4 C25 C26 136.3(3) . . . . ? C3 C4 C25 C26 -38.7(3) . . . . ? C5 C4 C25 C30 -38.1(4) . . . . ? C3 C4 C25 C30 146.8(2) . . . . ? C30 C25 C26 C27 0.9(3) . . . . ? C4 C25 C26 C27 -173.6(2) . . . . ? C25 C26 C27 C28 -1.1(4) . . . . ? C26 C27 C28 C29 0.1(4) . . . . ? C27 C28 C29 C30 1.1(4) . . . . ? C28 C29 C30 C25 -1.2(4) . . . . ? C26 C25 C30 C29 0.2(3) . . . . ? C4 C25 C30 C29 174.9(2) . . . . ? C4 C5 C31 C32 -167.8(12) . . . . ? Si1 C5 C31 C32 0.9(15) . . . . ? C5 C31 C32 C33 23(15) . . . . ? C31 C32 C33 C34 135(14) . . . . ? C31 C32 C33 C38 -43(14) . . . . ? C38 C33 C34 C35 -1.3(4) . . . . ? C32 C33 C34 C35 -179.9(2) . . . . ? C33 C34 C35 C36 0.2(4) . . . . ? C34 C35 C36 N39 -179.1(3) . . . . ? C34 C35 C36 C37 1.4(4) . . . . ? N39 C36 C37 C38 178.7(3) . . . . ? C35 C36 C37 C38 -1.8(4) . . . . ? C36 C37 C38 C33 0.6(4) . . . . ? C34 C33 C38 C37 0.9(4) . . . . ? C32 C33 C38 C37 179.6(3) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N39 H39A O18 1.01(3) 2.11(3) 3.014(3) 148(3) 1_455 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.161 _refine_diff_density_min -0.178 _refine_diff_density_rms 0.039