data_global _audit_creation_date 2020-06-09 _audit_creation_method 'by CrystalStructure 4.2.1' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'ENTER NAME' _publ_contact_author_email 'ENTER EMAIL ADDRESS' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2016). CrystalStructure. Version 4.2.1. Rigaku Corporation, Tokyo, Japan. Altomare, A., Cascarano, G., Giacovazzo, C. and Guagliardi, A. (1993). J. Appl. Cryst. 26, 343-350. SIR92 Sheldrick, G.M. (1997). SHELXL97. University of Gottingen, Germany. Rigaku Oxford Diffraction (2019), CrysAlisPro. version 1.171.40.43a. Rigaku Corporation, Tokyo, Japan ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_xcalibur #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C21 H23 N3 Si' _chemical_formula_moiety 'C21 H23 N3 Si' _chemical_formula_weight 345.52 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _space_group_crystal_system monoclinic _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' _space_group_IT_number 14 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 '+X,+Y,+Z' 2 '-X,1/2+Y,1/2-Z' 3 '-X,-Y,-Z' 4 '+X,-1/2-Y,-1/2+Z' #------------------------------------------------------------------------------ _cell_length_a 12.2356(5) _cell_length_b 11.8474(4) _cell_length_c 13.7752(5) _cell_angle_alpha 90.0000 _cell_angle_beta 109.204(4) _cell_angle_gamma 90.0000 _cell_volume 1885.74(13) _cell_formula_units_Z 4 _cell_measurement_reflns_used 5161 _cell_measurement_theta_min 3.78 _cell_measurement_theta_max 67.68 _cell_measurement_temperature 123 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.800 _exptl_crystal_size_mid 0.800 _exptl_crystal_size_min 0.700 _exptl_crystal_density_diffrn 1.217 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 736.00 _exptl_absorpt_coefficient_mu 1.144 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.212 _exptl_absorpt_correction_T_max 0.449 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 123 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_measurement_device_type 'Rigaku XtaLAB P200' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 10322 _diffrn_reflns_av_R_equivalents 0.0354 _diffrn_reflns_theta_max 68.020 _diffrn_reflns_theta_min 3.826 _diffrn_reflns_theta_full 68.020 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.000 _diffrn_reflns_Laue_measured_fraction_full 0.000 _diffrn_reflns_point_group_measured_fraction_max 0.000 _diffrn_reflns_point_group_measured_fraction_full 0.000 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? _reflns_number_total 3406 _reflns_number_gt 3246 _reflns_threshold_expression F^2^>2.0\s(F^2^) #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0463 _refine_ls_R_factor_gt 0.0448 _refine_ls_wR_factor_ref 0.1178 _refine_ls_wR_factor_gt 0.1165 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment refxyz _refine_ls_number_reflns 3406 _refine_ls_number_parameters 318 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0721P)^2^+0.7286P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.23 _refine_diff_density_min -0.58 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; 'N' 'N' 0.0311 0.0180 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'Si' 'Si' 0.2541 0.3302 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Si1 Si 0.80516(3) 0.68626(3) 0.95684(3) 0.01629(15) Uani 1 1 d . . . N1 N 0.83973(11) 0.97264(11) 0.99283(10) 0.0176(3) Uani 1 1 d . . . N2 N 0.70787(12) 1.03784(12) 0.83959(10) 0.0211(3) Uani 1 1 d . . . N3 N 0.91129(12) 1.02756(12) 0.86554(10) 0.0207(3) Uani 1 1 d . . . C1 C 0.75123(13) 0.95763(13) 1.03856(11) 0.0156(3) Uani 1 1 d . . . C2 C 0.74727(13) 1.02941(13) 1.11780(12) 0.0182(3) Uani 1 1 d . . . C3 C 0.65810(15) 1.01487(14) 1.15880(12) 0.0220(4) Uani 1 1 d . . . C4 C 0.57375(14) 0.93342(15) 1.12052(13) 0.0232(4) Uani 1 1 d . . . C5 C 0.58025(14) 0.86139(14) 1.04299(13) 0.0206(3) Uani 1 1 d . . . C6 C 0.67019(13) 0.87103(13) 1.00203(12) 0.0171(3) Uani 1 1 d . . . C7 C 0.83468(16) 1.12256(15) 1.15645(14) 0.0263(4) Uani 1 1 d . . . C8 C 0.81772(13) 1.01390(12) 0.89589(11) 0.0158(3) Uani 1 1 d . . . C9 C 0.69125(16) 1.07085(15) 0.74329(13) 0.0263(4) Uani 1 1 d . . . C10 C 0.77943(17) 1.08233(15) 0.70225(13) 0.0278(4) Uani 1 1 d . . . C11 C 0.88974(16) 1.06141(15) 0.76872(13) 0.0250(4) Uani 1 1 d . . . C12 C 0.68045(13) 0.78875(13) 0.92386(12) 0.0188(3) Uani 1 1 d . . . C13 C 0.59823(16) 0.78284(16) 0.83228(14) 0.0305(4) Uani 1 1 d . . . C14 C 0.89286(18) 0.70487(18) 0.86975(17) 0.0327(4) Uani 1 1 d . . . C15 C 0.89699(16) 0.70041(16) 1.09463(14) 0.0275(4) Uani 1 1 d . . . C16 C 0.74533(13) 0.53791(13) 0.93883(11) 0.0170(3) Uani 1 1 d . . . C17 C 0.81803(14) 0.44763(14) 0.93479(13) 0.0220(3) Uani 1 1 d . . . C18 C 0.77895(16) 0.33626(15) 0.92386(13) 0.0248(4) Uani 1 1 d . . . C19 C 0.66527(16) 0.31262(14) 0.91590(14) 0.0256(4) Uani 1 1 d . . . C20 C 0.59164(15) 0.40044(16) 0.91954(13) 0.0260(4) Uani 1 1 d . . . C21 C 0.63145(14) 0.51127(14) 0.93095(13) 0.0211(3) Uani 1 1 d . . . H1 H 0.6547(16) 1.0631(17) 1.2124(16) 0.021(5) Uiso 1 1 d . . . H2 H 0.5157(19) 0.9290(18) 1.1501(17) 0.033(6) Uiso 1 1 d . . . H3 H 0.5201(17) 0.8035(17) 1.0130(15) 0.024(5) Uiso 1 1 d . . . H4 H 0.822(2) 1.166(2) 1.209(2) 0.042(6) Uiso 1 1 d . . . H5 H 0.914(2) 1.091(2) 1.186(2) 0.055(7) Uiso 1 1 d . . . H6 H 0.828(2) 1.174(2) 1.100(2) 0.044(7) Uiso 1 1 d . . . H7 H 0.9165(19) 0.9766(18) 1.0356(17) 0.027(5) Uiso 1 1 d . . . H8 H 0.610(2) 1.0891(19) 0.7012(18) 0.036(6) Uiso 1 1 d . . . H9 H 0.7633(17) 1.1085(18) 0.6326(17) 0.029(5) Uiso 1 1 d . . . H10 H 0.9578(19) 1.0684(18) 0.7478(17) 0.032(5) Uiso 1 1 d . . . H11 H 0.6045(18) 0.728(2) 0.7757(17) 0.037(6) Uiso 1 1 d . . . H12 H 0.534(2) 0.837(2) 0.8111(19) 0.043(6) Uiso 1 1 d . . . H13 H 0.849(3) 0.689(3) 0.798(3) 0.069(9) Uiso 1 1 d . . . H14 H 0.961(2) 0.653(2) 0.887(2) 0.055(7) Uiso 1 1 d . . . H15 H 0.920(2) 0.782(3) 0.871(2) 0.057(8) Uiso 1 1 d . . . H16 H 0.850(2) 0.689(2) 1.139(2) 0.056(8) Uiso 1 1 d . . . H17 H 0.938(2) 0.773(3) 1.105(2) 0.057(7) Uiso 1 1 d . . . H18 H 0.959(2) 0.643(2) 1.1194(19) 0.046(6) Uiso 1 1 d . . . H19 H 0.8992(18) 0.4641(18) 0.9385(16) 0.028(5) Uiso 1 1 d . . . H20 H 0.8301(19) 0.277(2) 0.9185(17) 0.037(6) Uiso 1 1 d . . . H21 H 0.6371(17) 0.2357(18) 0.9060(15) 0.026(5) Uiso 1 1 d . . . H22 H 0.510(2) 0.383(2) 0.9148(18) 0.042(6) Uiso 1 1 d . . . H23 H 0.5765(19) 0.571(2) 0.9333(17) 0.036(6) 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 0.0148(2) 0.0161(2) 0.0180(2) -0.00090(14) 0.00545(18) -0.00006(15) N1 0.0138(6) 0.0246(7) 0.0153(6) 0.0006(5) 0.0058(5) -0.0018(5) N2 0.0180(7) 0.0221(7) 0.0213(7) 0.0024(5) 0.0039(5) 0.0002(5) N3 0.0190(7) 0.0264(7) 0.0183(6) 0.0003(5) 0.0082(5) -0.0030(5) C1 0.0143(7) 0.0183(7) 0.0151(7) 0.0030(6) 0.0058(6) 0.0023(6) C2 0.0194(8) 0.0185(7) 0.0166(7) 0.0021(6) 0.0057(6) 0.0032(6) C3 0.0250(8) 0.0255(8) 0.0168(8) 0.0019(6) 0.0087(7) 0.0080(7) C4 0.0204(8) 0.0293(9) 0.0237(8) 0.0088(7) 0.0124(7) 0.0051(7) C5 0.0172(8) 0.0211(8) 0.0240(8) 0.0056(6) 0.0075(6) -0.0007(6) C6 0.0159(7) 0.0168(7) 0.0180(7) 0.0040(6) 0.0047(6) 0.0029(6) C7 0.0283(9) 0.0237(8) 0.0267(9) -0.0057(7) 0.0088(7) -0.0029(7) C8 0.0179(7) 0.0136(7) 0.0166(7) -0.0028(5) 0.0068(6) -0.0027(6) C9 0.0253(9) 0.0270(9) 0.0217(8) 0.0033(7) 0.0013(7) -0.0011(7) C10 0.0363(10) 0.0282(9) 0.0167(8) 0.0024(7) 0.0059(7) -0.0044(8) C11 0.0284(9) 0.0287(9) 0.0221(8) -0.0002(7) 0.0140(7) -0.0051(7) C12 0.0175(7) 0.0160(7) 0.0223(8) 0.0004(6) 0.0055(6) -0.0009(6) C13 0.0290(9) 0.0266(9) 0.0281(9) -0.0052(8) -0.0012(7) 0.0067(8) C14 0.0348(10) 0.0304(10) 0.0415(11) 0.0037(8) 0.0241(9) 0.0002(8) C15 0.0248(9) 0.0259(9) 0.0245(9) -0.0026(7) -0.0017(7) 0.0026(7) C16 0.0185(8) 0.0179(7) 0.0139(7) -0.0008(6) 0.0045(6) 0.0007(6) C17 0.0192(8) 0.0221(8) 0.0247(8) -0.0004(6) 0.0071(6) 0.0017(6) C18 0.0300(9) 0.0187(8) 0.0265(8) -0.0013(7) 0.0104(7) 0.0048(7) C19 0.0329(10) 0.0191(8) 0.0245(8) -0.0022(6) 0.0088(7) -0.0053(7) C20 0.0223(8) 0.0283(9) 0.0270(9) -0.0008(7) 0.0074(7) -0.0042(7) C21 0.0182(8) 0.0221(8) 0.0230(8) -0.0004(6) 0.0067(6) 0.0017(6) #============================================================================== _computing_data_collection 'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)' _computing_cell_refinement 'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)' _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.2.1 (Rigaku, 2016)' _computing_molecular_graphics 'CrystalStructure 4.2.1' #============================================================================== # MOLECULAR GEOMETRY _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 C14 1.8671(19) . ? Si1 C15 1.8682(18) . ? Si1 C12 1.8849(16) . ? Si1 C16 1.8887(16) . ? N1 C8 1.363(2) . ? N1 C1 1.4316(19) . ? N1 H7 0.93(2) . ? N2 C9 1.333(2) . ? N2 C8 1.343(2) . ? N3 C11 1.333(2) . ? N3 C8 1.352(2) . ? C1 C2 1.397(2) . ? C1 C6 1.400(2) . ? C2 C3 1.394(2) . ? C2 C7 1.507(2) . ? C3 C4 1.384(3) . ? C3 H1 0.95(2) . ? C4 C5 1.389(2) . ? C4 H2 0.93(2) . ? C5 C6 1.397(2) . ? C5 H3 0.99(2) . ? C6 C12 1.488(2) . ? C7 H4 0.94(3) . ? C7 H5 0.99(3) . ? C7 H6 0.97(3) . ? C9 C10 1.380(3) . ? C9 H8 0.99(2) . ? C10 C11 1.381(3) . ? C10 H9 0.96(2) . ? C11 H10 0.97(2) . ? C12 C13 1.332(2) . ? C13 H11 1.04(2) . ? C13 H12 0.98(3) . ? C14 H13 0.98(3) . ? C14 H14 1.00(3) . ? C14 H15 0.97(3) . ? C15 H16 0.97(3) . ? C15 H17 0.98(3) . ? C15 H18 0.99(3) . ? C16 C21 1.398(2) . ? C16 C17 1.404(2) . ? C17 C18 1.395(2) . ? C17 H19 1.00(2) . ? C18 C19 1.387(3) . ? C18 H20 0.96(2) . ? C19 C20 1.388(3) . ? C19 H21 0.97(2) . ? C20 C21 1.391(2) . ? C20 H22 1.00(2) . ? C21 H23 0.98(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 C14 Si1 C15 111.19(10) . . ? C14 Si1 C12 111.09(8) . . ? C15 Si1 C12 110.84(8) . . ? C14 Si1 C16 107.78(8) . . ? C15 Si1 C16 107.13(8) . . ? C12 Si1 C16 108.65(7) . . ? C8 N1 C1 122.77(13) . . ? C8 N1 H7 115.8(13) . . ? C1 N1 H7 118.6(13) . . ? C9 N2 C8 115.65(15) . . ? C11 N3 C8 115.88(14) . . ? C2 C1 C6 121.62(14) . . ? C2 C1 N1 119.59(14) . . ? C6 C1 N1 118.79(13) . . ? C3 C2 C1 118.30(15) . . ? C3 C2 C7 120.42(15) . . ? C1 C2 C7 121.25(14) . . ? C4 C3 C2 121.09(15) . . ? C4 C3 H1 120.0(12) . . ? C2 C3 H1 118.9(12) . . ? C3 C4 C5 119.80(15) . . ? C3 C4 H2 117.0(14) . . ? C5 C4 H2 123.2(14) . . ? C4 C5 C6 120.81(15) . . ? C4 C5 H3 121.5(11) . . ? C6 C5 H3 117.6(11) . . ? C5 C6 C1 118.27(14) . . ? C5 C6 C12 120.26(14) . . ? C1 C6 C12 121.44(14) . . ? C2 C7 H4 113.2(15) . . ? C2 C7 H5 110.6(16) . . ? H4 C7 H5 106(2) . . ? C2 C7 H6 108.5(15) . . ? H4 C7 H6 107(2) . . ? H5 C7 H6 112(2) . . ? N2 C8 N3 125.80(14) . . ? N2 C8 N1 118.64(14) . . ? N3 C8 N1 115.56(14) . . ? N2 C9 C10 123.56(16) . . ? N2 C9 H8 116.3(13) . . ? C10 C9 H8 120.2(13) . . ? C9 C10 C11 115.85(15) . . ? C9 C10 H9 120.5(12) . . ? C11 C10 H9 123.5(12) . . ? N3 C11 C10 123.07(16) . . ? N3 C11 H10 114.6(13) . . ? C10 C11 H10 122.3(13) . . ? C13 C12 C6 120.17(15) . . ? C13 C12 Si1 119.59(13) . . ? C6 C12 Si1 120.13(11) . . ? C12 C13 H11 121.7(12) . . ? C12 C13 H12 122.1(15) . . ? H11 C13 H12 115.7(18) . . ? Si1 C14 H13 112.7(18) . . ? Si1 C14 H14 112.7(15) . . ? H13 C14 H14 105(2) . . ? Si1 C14 H15 111.9(16) . . ? H13 C14 H15 105(2) . . ? H14 C14 H15 108(2) . . ? Si1 C15 H16 109.8(16) . . ? Si1 C15 H17 109.7(16) . . ? H16 C15 H17 114(2) . . ? Si1 C15 H18 115.2(15) . . ? H16 C15 H18 103(2) . . ? H17 C15 H18 104(2) . . ? C21 C16 C17 116.96(15) . . ? C21 C16 Si1 123.63(12) . . ? C17 C16 Si1 119.40(12) . . ? C18 C17 C16 121.73(16) . . ? C18 C17 H19 119.4(12) . . ? C16 C17 H19 118.8(12) . . ? C19 C18 C17 119.92(16) . . ? C19 C18 H20 120.6(14) . . ? C17 C18 H20 119.4(14) . . ? C18 C19 C20 119.45(16) . . ? C18 C19 H21 120.2(12) . . ? C20 C19 H21 120.4(12) . . ? C19 C20 C21 120.28(16) . . ? C19 C20 H22 119.1(14) . . ? C21 C20 H22 120.6(14) . . ? C20 C21 C16 121.67(15) . . ? C20 C21 H23 117.7(13) . . ? C16 C21 H23 120.7(13) . . ? 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 C8 N1 C1 C2 -108.62(17) . . . . ? C8 N1 C1 C6 71.13(19) . . . . ? C6 C1 C2 C3 -1.6(2) . . . . ? N1 C1 C2 C3 178.15(13) . . . . ? C6 C1 C2 C7 -179.85(15) . . . . ? N1 C1 C2 C7 -0.1(2) . . . . ? C1 C2 C3 C4 -1.6(2) . . . . ? C7 C2 C3 C4 176.67(15) . . . . ? C2 C3 C4 C5 2.8(2) . . . . ? C3 C4 C5 C6 -0.9(2) . . . . ? C4 C5 C6 C1 -2.2(2) . . . . ? C4 C5 C6 C12 176.03(14) . . . . ? C2 C1 C6 C5 3.5(2) . . . . ? N1 C1 C6 C5 -176.28(13) . . . . ? C2 C1 C6 C12 -174.76(14) . . . . ? N1 C1 C6 C12 5.5(2) . . . . ? C9 N2 C8 N3 4.6(2) . . . . ? C9 N2 C8 N1 -175.79(14) . . . . ? C11 N3 C8 N2 -4.3(2) . . . . ? C11 N3 C8 N1 176.11(14) . . . . ? C1 N1 C8 N2 -2.3(2) . . . . ? C1 N1 C8 N3 177.27(14) . . . . ? C8 N2 C9 C10 -1.0(3) . . . . ? N2 C9 C10 C11 -2.4(3) . . . . ? C8 N3 C11 C10 0.3(3) . . . . ? C9 C10 C11 N3 2.7(3) . . . . ? C5 C6 C12 C13 64.2(2) . . . . ? C1 C6 C12 C13 -117.60(19) . . . . ? C5 C6 C12 Si1 -112.01(15) . . . . ? C1 C6 C12 Si1 66.19(18) . . . . ? C14 Si1 C12 C13 63.23(17) . . . . ? C15 Si1 C12 C13 -172.62(15) . . . . ? C16 Si1 C12 C13 -55.16(16) . . . . ? C14 Si1 C12 C6 -120.54(14) . . . . ? C15 Si1 C12 C6 3.61(15) . . . . ? C16 Si1 C12 C6 121.07(12) . . . . ? C14 Si1 C16 C21 -136.66(14) . . . . ? C15 Si1 C16 C21 103.60(14) . . . . ? C12 Si1 C16 C21 -16.20(15) . . . . ? C14 Si1 C16 C17 44.58(15) . . . . ? C15 Si1 C16 C17 -75.16(14) . . . . ? C12 Si1 C16 C17 165.04(12) . . . . ? C21 C16 C17 C18 -0.3(2) . . . . ? Si1 C16 C17 C18 178.58(13) . . . . ? C16 C17 C18 C19 0.5(3) . . . . ? C17 C18 C19 C20 -0.4(3) . . . . ? C18 C19 C20 C21 0.1(3) . . . . ? C19 C20 C21 C16 0.1(3) . . . . ? C17 C16 C21 C20 -0.1(2) . . . . ? Si1 C16 C21 C20 -178.84(13) . . . . ? #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag N1 H7 N3 . . 3_777 3.0294(17) 0.93(2) 2.10(2) 175.6(19) no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================