data_ys200 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C17 H36 N2 O2 S Si' _chemical_formula_weight 360.63 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P21 21 21' 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 10.963(3) _cell_length_b 11.569(4) _cell_length_c 17.410(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2208.0(12) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8632 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 31.11 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.085 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 792 _exptl_absorpt_coefficient_mu 0.211 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9150 _exptl_absorpt_correction_T_max 0.9291 _exptl_absorpt_process_details 'SCALE (Bruker, 2009)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 44743 _diffrn_reflns_av_R_equivalents 0.0255 _diffrn_reflns_av_sigmaI/netI 0.0149 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 28.43 _reflns_number_total 5432 _reflns_number_gt 4955 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXTL (Sheldrick, 2008)' _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^)+(0.0551P)^2^+0.1480P] 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 0.00(6) _refine_ls_number_reflns 5432 _refine_ls_number_parameters 217 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0360 _refine_ls_R_factor_gt 0.0312 _refine_ls_wR_factor_ref 0.0892 _refine_ls_wR_factor_gt 0.0857 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _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 C1 C 0.72145(19) 0.9233(3) 0.41598(14) 0.0975(8) Uani 1 1 d . . . H1A H 0.7202 0.9961 0.3896 0.146 Uiso 1 1 calc R . . H1B H 0.7177 0.8616 0.3792 0.146 Uiso 1 1 calc R . . H1C H 0.7953 0.9169 0.4453 0.146 Uiso 1 1 calc R . . C2 C 0.5652(3) 1.0531(2) 0.53414(13) 0.0930(7) Uani 1 1 d . . . H2A H 0.4841 1.0560 0.5550 0.139 Uiso 1 1 calc R . . H2B H 0.5765 1.1165 0.4992 0.139 Uiso 1 1 calc R . . H2C H 0.6235 1.0587 0.5751 0.139 Uiso 1 1 calc R . . C3 C 0.6118(3) 0.7950(2) 0.55266(14) 0.0990(9) Uani 1 1 d . . . H3A H 0.6861 0.8087 0.5804 0.149 Uiso 1 1 calc R . . H3B H 0.6173 0.7226 0.5260 0.149 Uiso 1 1 calc R . . H3C H 0.5446 0.7926 0.5880 0.149 Uiso 1 1 calc R . . C4 C 0.44856(15) 0.88161(14) 0.42260(9) 0.0513(3) Uani 1 1 d . . . H4A H 0.4648 0.8135 0.3917 0.062 Uiso 1 1 calc R . . H4B H 0.3815 0.8632 0.4569 0.062 Uiso 1 1 calc R . . C5 C 0.40852(13) 0.97997(12) 0.36917(8) 0.0436(3) Uani 1 1 d . . . H5A H 0.4793 1.0080 0.3414 0.052 Uiso 1 1 calc R . . H5B H 0.3777 1.0432 0.4002 0.052 Uiso 1 1 calc R . . C6 C 0.30995(11) 0.94477(11) 0.31100(8) 0.0395(3) Uani 1 1 d . . . H6 H 0.2458 0.9014 0.3376 0.047 Uiso 1 1 calc R . . C7 C 0.36149(12) 0.87008(11) 0.24458(8) 0.0389(3) Uani 1 1 d . . . H7 H 0.4341 0.8289 0.2628 0.047 Uiso 1 1 calc R . . C8 C 0.26927(15) 0.78272(14) 0.21553(11) 0.0562(4) Uani 1 1 d . . . H8 H 0.2473 0.7238 0.2491 0.067 Uiso 1 1 calc R . . C9 C 0.21763(17) 0.78228(19) 0.14784(13) 0.0721(5) Uani 1 1 d . . . H9A H 0.2367 0.8395 0.1123 0.087 Uiso 1 1 calc R . . H9B H 0.1619 0.7247 0.1352 0.087 Uiso 1 1 calc R . . C10 C 0.13178(13) 1.09263(13) 0.29386(9) 0.0490(3) Uani 1 1 d . . . C11 C 0.03213(17) 1.0167(2) 0.26163(17) 0.0854(7) Uani 1 1 d . . . H11A H 0.0386 1.0144 0.2067 0.128 Uiso 1 1 calc R . . H11B H -0.0460 1.0476 0.2758 0.128 Uiso 1 1 calc R . . H11C H 0.0404 0.9400 0.2819 0.128 Uiso 1 1 calc R . . C12 C 0.11941(18) 1.21794(16) 0.26577(14) 0.0741(6) Uani 1 1 d . . . H12A H 0.1250 1.2198 0.2108 0.111 Uiso 1 1 calc R . . H12B H 0.1836 1.2639 0.2875 0.111 Uiso 1 1 calc R . . H12C H 0.0419 1.2484 0.2815 0.111 Uiso 1 1 calc R . . C13 C 0.1246(2) 1.0965(2) 0.38222(12) 0.0811(6) Uani 1 1 d . . . H13A H 0.0455 1.1237 0.3976 0.122 Uiso 1 1 calc R . . H13B H 0.1861 1.1479 0.4016 0.122 Uiso 1 1 calc R . . H13C H 0.1378 1.0204 0.4025 0.122 Uiso 1 1 calc R . . C14 C 0.51825(14) 0.94365(14) 0.14349(9) 0.0490(3) Uani 1 1 d . . . C15 C 0.62340(15) 0.9777(2) 0.19690(13) 0.0737(5) Uani 1 1 d . . . H15A H 0.6264 0.9252 0.2396 0.111 Uiso 1 1 calc R . . H15B H 0.6107 1.0549 0.2154 0.111 Uiso 1 1 calc R . . H15C H 0.6990 0.9742 0.1692 0.111 Uiso 1 1 calc R . . C16 C 0.53390(19) 0.81746(16) 0.11839(13) 0.0691(5) Uani 1 1 d . . . H16A H 0.4681 0.7962 0.0848 0.104 Uiso 1 1 calc R . . H16B H 0.5333 0.7683 0.1628 0.104 Uiso 1 1 calc R . . H16C H 0.6101 0.8089 0.0918 0.104 Uiso 1 1 calc R . . C17 C 0.5154(2) 1.0195(2) 0.07174(11) 0.0812(6) Uani 1 1 d . . . H17A H 0.5902 1.0102 0.0437 0.122 Uiso 1 1 calc R . . H17B H 0.5062 1.0990 0.0865 0.122 Uiso 1 1 calc R . . H17C H 0.4480 0.9971 0.0399 0.122 Uiso 1 1 calc R . . N1 N 0.39814(10) 0.95380(9) 0.18514(7) 0.0395(2) Uani 1 1 d . . . N2 N 0.25526(11) 1.04594(10) 0.27251(7) 0.0442(3) Uani 1 1 d . . . O1 O 0.40868(12) 1.17053(9) 0.20070(8) 0.0627(3) Uani 1 1 d . . . O2 O 0.23754(13) 1.09152(12) 0.13094(7) 0.0680(3) Uani 1 1 d . . . S1 S 0.32392(3) 1.07626(3) 0.192029(18) 0.04154(9) Uani 1 1 d . . . Si1 Si 0.58712(4) 0.91395(4) 0.48191(2) 0.05738(13) Uani 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 C1 0.0636(11) 0.150(3) 0.0793(13) -0.0243(16) -0.0134(10) -0.0108(15) C2 0.139(2) 0.0719(13) 0.0676(12) -0.0201(10) -0.0299(13) 0.0228(14) C3 0.133(2) 0.0792(15) 0.0851(16) 0.0132(12) -0.0478(15) 0.0244(15) C4 0.0562(8) 0.0499(8) 0.0476(7) 0.0077(6) -0.0065(7) 0.0050(7) C5 0.0476(7) 0.0410(7) 0.0424(6) 0.0026(6) -0.0013(6) 0.0058(6) C6 0.0373(6) 0.0378(6) 0.0434(6) 0.0091(5) 0.0023(5) 0.0024(5) C7 0.0383(6) 0.0333(6) 0.0450(7) 0.0041(5) -0.0006(5) 0.0000(5) C8 0.0561(9) 0.0370(7) 0.0756(10) 0.0005(7) 0.0055(8) -0.0109(7) C9 0.0625(10) 0.0663(12) 0.0875(13) -0.0149(10) -0.0099(10) -0.0206(9) C10 0.0407(6) 0.0476(8) 0.0587(8) 0.0048(7) 0.0054(6) 0.0114(6) C11 0.0455(9) 0.0837(14) 0.1272(19) -0.0184(14) 0.0052(11) -0.0019(9) C12 0.0669(11) 0.0537(10) 0.1017(15) 0.0108(10) 0.0143(11) 0.0243(9) C13 0.0772(12) 0.0998(16) 0.0663(11) 0.0076(11) 0.0227(9) 0.0371(13) C14 0.0508(8) 0.0497(8) 0.0466(7) -0.0050(6) 0.0135(6) -0.0015(6) C15 0.0422(8) 0.0938(14) 0.0851(13) -0.0203(12) 0.0114(8) -0.0101(9) C16 0.0735(11) 0.0573(10) 0.0766(12) -0.0155(9) 0.0217(10) 0.0057(9) C17 0.1076(16) 0.0799(13) 0.0561(10) 0.0126(10) 0.0354(11) 0.0091(12) N1 0.0415(5) 0.0348(5) 0.0422(5) 0.0024(4) 0.0036(5) 0.0003(4) N2 0.0418(5) 0.0443(6) 0.0465(6) 0.0108(5) 0.0055(5) 0.0109(5) O1 0.0713(7) 0.0375(5) 0.0793(8) -0.0015(5) 0.0198(7) -0.0096(5) O2 0.0786(7) 0.0765(8) 0.0488(6) 0.0119(6) -0.0110(5) 0.0215(7) S1 0.04918(17) 0.03437(15) 0.04105(15) 0.00639(13) 0.00224(13) 0.00197(14) Si1 0.0684(3) 0.0583(3) 0.0454(2) -0.00394(19) -0.01655(19) 0.0122(2) _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 C1 Si1 1.870(2) . ? C2 Si1 1.865(2) . ? C3 Si1 1.866(2) . ? C4 C5 1.534(2) . ? C4 Si1 1.8744(17) . ? C5 C6 1.5360(19) . ? C6 N2 1.4760(16) . ? C6 C7 1.5500(19) . ? C7 N1 1.4733(17) . ? C7 C8 1.516(2) . ? C8 C9 1.307(3) . ? C10 N2 1.5042(18) . ? C10 C11 1.510(3) . ? C10 C12 1.536(2) . ? C10 C13 1.541(3) . ? C14 N1 1.5078(18) . ? C14 C17 1.527(2) . ? C14 C15 1.532(3) . ? C14 C16 1.533(2) . ? N1 S1 1.6381(12) . ? N2 S1 1.6287(12) . ? O1 S1 1.4407(12) . ? O2 S1 1.4349(12) . ? 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 C5 C4 Si1 114.70(11) . . ? C4 C5 C6 113.86(12) . . ? N2 C6 C5 112.02(11) . . ? N2 C6 C7 104.56(11) . . ? C5 C6 C7 112.53(10) . . ? N1 C7 C8 112.69(12) . . ? N1 C7 C6 104.89(10) . . ? C8 C7 C6 112.17(12) . . ? C9 C8 C7 126.30(16) . . ? N2 C10 C11 110.52(13) . . ? N2 C10 C12 109.86(13) . . ? C11 C10 C12 111.51(17) . . ? N2 C10 C13 107.64(13) . . ? C11 C10 C13 110.56(18) . . ? C12 C10 C13 106.61(16) . . ? N1 C14 C17 109.30(14) . . ? N1 C14 C15 110.19(12) . . ? C17 C14 C15 111.37(16) . . ? N1 C14 C16 107.99(13) . . ? C17 C14 C16 108.45(16) . . ? C15 C14 C16 109.46(16) . . ? C7 N1 C14 121.66(11) . . ? C7 N1 S1 112.44(9) . . ? C14 N1 S1 122.43(9) . . ? C6 N2 C10 122.56(11) . . ? C6 N2 S1 111.94(9) . . ? C10 N2 S1 123.45(10) . . ? O2 S1 O1 114.22(8) . . ? O2 S1 N2 111.05(8) . . ? O1 S1 N2 111.78(7) . . ? O2 S1 N1 112.33(7) . . ? O1 S1 N1 109.99(7) . . ? N2 S1 N1 96.10(6) . . ? C2 Si1 C3 109.48(11) . . ? C2 Si1 C1 110.56(15) . . ? C3 Si1 C1 109.48(15) . . ? C2 Si1 C4 109.65(10) . . ? C3 Si1 C4 109.50(10) . . ? C1 Si1 C4 108.15(9) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 28.43 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.171 _refine_diff_density_min -0.150 _refine_diff_density_rms 0.032