Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_2c _database_code_CSD 195111 _audit_creation_method SHELXL-97 _publ_requested_journal 'TEST' _journal_coden_Cambridge 182 loop_ _publ_author_name 'Bing Gong' 'F. Bright' 'Eric J. Bukowski' 'Mako Furukawa' 'Wendy E. Gardinier' 'Shoujian Li' 'Xiaowu Yang' 'Xiao Cheng Zeng' 'Chong Zheng' _publ_contact_author_name 'Prof Bing Gong' _publ_contact_author_address ; Chemistry State University of New York 811 Natural Sciences Complex Buffalo NY 14260 UNITED STATES OF AMERICA ; _publ_contact_author_email 'BGONG@CHEM.BUFFALO.EDU' _publ_requested_journal 'Chemical Communications' _publ_section_title ; A new strategy for folding oligo(m-phenylene ethynylenes) ; _publ_contact_letter ; This CIF is associated with a manuscript titled "A new strategy for folding oligo(m-phenylene ethynylenes)" by Bing Gong et al. ; _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31 H37 N5 O6 Si' _chemical_formula_weight 603.75 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' '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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8811(19) _cell_length_b 13.014(3) _cell_length_c 14.189(3) _cell_angle_alpha 115.143(3) _cell_angle_beta 90.863(4) _cell_angle_gamma 99.193(4) _cell_volume 1623.4(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 472 _cell_measurement_theta_min -14 _cell_measurement_theta_max 14 _exptl_crystal_description fragment _exptl_crystal_colour colorless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.235 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 640 _exptl_absorpt_coefficient_mu 0.121 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.770887 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Siemens SMART CCD PLATFORM' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 0 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 7198 _diffrn_reflns_av_R_equivalents 0.0222 _diffrn_reflns_av_sigmaI/netI 0.0387 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 23.00 _reflns_number_total 4472 _reflns_number_gt 3807 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 1999)' _computing_cell_refinement 'SMART and SAINT (Bruker, 1999)' _computing_data_reduction 'SAINT (Bruker, 1999)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXTL (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 1997)' _computing_publication_material 'SHELXTL (Sheldrick, 1997)' _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. (1999). J. Appl. Cryst. 32, 115-119. Bruker (1999). SMART and SAINT. Data Collection and Reduction Software for the SMART System. Bruker Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Flack, H. D. (1983). Acta Cryst. A39, 876-881. Sheldrick, G.M. (2000). SADABS. Program for Empirical Absorption Correction of Area Detector Data. University of Gottingen, Germany. Sheldrick, G.M. (1997). SHELXTL. Version 5.1. Bruker Analytical X-Ray Systems, Madison, Wisconsin, USA. ; _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^)+(0.0588P)^2^+1.0812P] 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 SHELXL _refine_ls_extinction_coef 0.0051(14) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 4472 _refine_ls_number_parameters 426 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1094 _refine_ls_R_factor_gt 0.0904 _refine_ls_wR_factor_ref 0.1907 _refine_ls_wR_factor_gt 0.1807 _refine_ls_goodness_of_fit_ref 1.287 _refine_ls_restrained_S_all 1.287 _refine_ls_shift/su_max 0.123 _refine_ls_shift/su_mean 0.002 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 Si Si 0.20943(16) 0.15740(14) 0.11164(12) 0.0838(5) Uani 1 1 d . . . C1 C -0.0004(4) 0.1031(3) 0.3668(3) 0.0517(10) Uani 1 1 d . . . C2 C 0.0544(4) 0.1855(3) 0.4683(3) 0.0526(10) Uani 1 1 d . . . C3 C -0.0095(4) 0.1816(3) 0.5537(3) 0.0554(11) Uani 1 1 d . . . H3 H 0.0260 0.2352 0.6208 0.053(11) Uiso 1 1 calc R . . C4 C -0.1257(4) 0.0989(3) 0.5406(3) 0.0504(10) Uani 1 1 d . . . C5 C -0.1802(4) 0.0174(3) 0.4392(3) 0.0498(10) Uani 1 1 d . . . C6 C -0.1162(4) 0.0220(3) 0.3545(3) 0.0547(11) Uani 1 1 d . . . H6 H -0.1524 -0.0312 0.2874 0.055(11) Uiso 1 1 calc R . . C7 C -0.2998(4) -0.0707(4) 0.4177(3) 0.0568(11) Uani 1 1 d . . . C8 C -0.3993(4) -0.1467(4) 0.3913(3) 0.0551(11) Uani 1 1 d . . . C9 C -0.5190(4) -0.2354(3) 0.3652(3) 0.0528(10) Uani 1 1 d . . . C10 C -0.5627(4) -0.3074(3) 0.2611(3) 0.0591(11) Uani 1 1 d . . . H10 H -0.5111 -0.2987 0.2098 0.046(10) Uiso 1 1 calc R . . C11 C -0.6810(4) -0.3923(3) 0.2306(3) 0.0567(11) Uani 1 1 d . . . C12 C -0.7536(4) -0.4066(3) 0.3099(3) 0.0547(10) Uani 1 1 d . . . C13 C -0.7081(4) -0.3357(3) 0.4150(3) 0.0548(11) Uani 1 1 d . . . H13 H -0.7565 -0.3469 0.4666 0.064(12) Uiso 1 1 calc R . . C14 C -0.5922(4) -0.2488(3) 0.4443(3) 0.0512(10) Uani 1 1 d . . . N21 N 0.1704(4) 0.2678(3) 0.4775(3) 0.0667(10) Uani 1 1 d . . . H21 H 0.2020 0.2606 0.4193 0.053(12) Uiso 1 1 calc R . . C22 C 0.2410(5) 0.3576(4) 0.5643(4) 0.0650(12) Uani 1 1 d . . . C23 C 0.3576(5) 0.4318(5) 0.5432(5) 0.0842(15) Uani 1 1 d . . . H23A H 0.3648 0.4019 0.4693 0.18(3) Uiso 1 1 calc R . . H23B H 0.4420 0.4317 0.5776 0.20(4) Uiso 1 1 calc R . . H23C H 0.3407 0.5093 0.5693 0.17(3) Uiso 1 1 calc R . . O22 O 0.2097(4) 0.3762(3) 0.6507(3) 0.0974(12) Uani 1 1 d . . . C41 C -0.1912(5) 0.0959(4) 0.6327(3) 0.0556(10) Uani 1 1 d . . . O42 O -0.1229(3) 0.1758(3) 0.7227(2) 0.0712(9) Uani 1 1 d . . . O41 O -0.2923(3) 0.0306(3) 0.6306(2) 0.0812(10) Uani 1 1 d . . . C43 C -0.1791(6) 0.1816(5) 0.8180(3) 0.0797(15) Uani 1 1 d . . . H43A H -0.1218 0.2416 0.8771 0.111(19) Uiso 1 1 calc R . . H43B H -0.1822 0.1090 0.8210 0.106(19) Uiso 1 1 calc R . . H43C H -0.2704 0.1982 0.8190 0.16(3) Uiso 1 1 calc R . . C101 C 0.0656(4) 0.1080(3) 0.2786(3) 0.0581(11) Uani 1 1 d . . . C102 C 0.1252(5) 0.1194(4) 0.2083(3) 0.0641(12) Uani 1 1 d . . . C103 C 0.0731(8) 0.1828(9) 0.0374(7) 0.129(3) Uani 1 1 d . . . H10A H 0.1131 0.2044 -0.0143 0.24(4) Uiso 1 1 calc R . . H10B H 0.0300 0.2437 0.0844 0.17(4) Uiso 1 1 calc R . . H10C H 0.0054 0.1134 0.0035 0.23(5) Uiso 1 1 calc R . . C104 C 0.2939(9) 0.0381(7) 0.0240(6) 0.131(3) Uani 1 1 d . . . H10D H 0.3393 0.0596 -0.0261 0.19(3) Uiso 1 1 calc R . . H10E H 0.2257 -0.0304 -0.0120 0.15(3) Uiso 1 1 calc R . . H10F H 0.3603 0.0237 0.0648 0.22(5) Uiso 1 1 calc R . . C105 C 0.3394(7) 0.2896(6) 0.1871(7) 0.122(2) Uani 1 1 d . . . H10G H 0.3877 0.3139 0.1397 0.24(4) Uiso 1 1 calc R . . H10H H 0.4036 0.2734 0.2281 0.18(4) Uiso 1 1 calc R . . H10I H 0.2942 0.3498 0.2325 0.17(3) Uiso 1 1 calc R . . N111 N -0.7287(4) -0.4647(3) 0.1250(3) 0.0651(10) Uani 1 1 d . . . N112 N -0.6726(4) -0.4228(3) 0.0650(3) 0.0737(11) Uani 1 1 d . . . N113 N -0.7140(5) -0.4817(4) -0.0353(3) 0.0914(14) Uani 1 1 d . . . C114 C -0.6521(7) -0.4313(5) -0.1027(4) 0.0969(19) Uani 1 1 d . . . H11A H -0.5530 -0.4118 -0.0860 0.14(3) Uiso 1 1 calc R . . H11B H -0.6706 -0.4887 -0.1749 0.14(2) Uiso 1 1 calc R . . C115 C -0.8304(6) -0.5826(4) -0.0784(4) 0.0909(17) Uani 1 1 d . . . H11C H -0.8812 -0.5869 -0.0219 0.073(13) Uiso 1 1 calc R . . H11D H -0.8928 -0.5727 -0.1261 0.13(2) Uiso 1 1 calc R . . C116 C -0.7029(8) -0.3281(7) -0.0924(7) 0.119(2) Uani 1 1 d . . . H11E H -0.6587 -0.2993 -0.1384 0.13(2) Uiso 1 1 calc R . . H11F H -0.6830 -0.2701 -0.0215 0.20(4) Uiso 1 1 calc R . . H11G H -0.8006 -0.3470 -0.1105 0.21(4) Uiso 1 1 calc R . . C117 C -0.7770(8) -0.6898(6) -0.1339(6) 0.121(2) Uani 1 1 d . . . H11H H -0.8523 -0.7542 -0.1614 0.7(2) Uiso 1 1 calc R . . H11I H -0.7162 -0.6998 -0.0863 0.20(4) Uiso 1 1 calc R . . H11J H -0.7276 -0.6856 -0.1902 0.23(4) Uiso 1 1 calc R . . C121 C -0.8847(5) -0.4906(4) 0.2858(4) 0.0628(12) Uani 1 1 d . . . O121 O -0.9639(4) -0.5238(4) 0.2097(3) 0.1021(13) Uani 1 1 d . . . O122 O -0.9084(3) -0.5250(3) 0.3612(2) 0.0755(9) Uani 1 1 d . . . C123 C -1.0380(5) -0.6013(5) 0.3485(4) 0.0790(15) Uani 1 1 d . . . H12A H -1.0441 -0.6208 0.4066 0.112(19) Uiso 1 1 calc R . . H12B H -1.0432 -0.6705 0.2848 0.16(3) Uiso 1 1 calc R . . H12C H -1.1126 -0.5634 0.3456 0.083(16) Uiso 1 1 calc R . . N141 N -0.5467(4) -0.1721(3) 0.5487(3) 0.0607(9) Uani 1 1 d . . . H141 H -0.4807 -0.1160 0.5579 0.080(15) Uiso 1 1 calc R . . C142 C -0.5941(5) -0.1753(4) 0.6371(3) 0.0700(13) Uani 1 1 d . . . O142 O -0.6786(5) -0.2533(4) 0.6368(3) 0.1193(15) Uani 1 1 d . . . C143 C -0.5350(7) -0.0717(5) 0.7373(4) 0.0923(17) Uani 1 1 d . . . H14A H -0.4705 -0.0189 0.7217 0.23(4) Uiso 1 1 calc R . . H14B H -0.4889 -0.0963 0.7820 0.23(4) Uiso 1 1 calc R . . H14C H -0.6080 -0.0340 0.7720 0.22(4) 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 Si 0.0887(11) 0.1026(11) 0.0853(10) 0.0630(9) 0.0334(8) 0.0191(9) C1 0.057(3) 0.051(2) 0.053(2) 0.029(2) 0.011(2) 0.009(2) C2 0.051(2) 0.051(2) 0.061(3) 0.029(2) 0.012(2) 0.009(2) C3 0.057(3) 0.055(2) 0.055(3) 0.025(2) 0.006(2) 0.011(2) C4 0.050(2) 0.056(2) 0.053(2) 0.031(2) 0.0134(19) 0.011(2) C5 0.046(2) 0.056(2) 0.055(3) 0.031(2) 0.0066(19) 0.010(2) C6 0.061(3) 0.052(2) 0.049(2) 0.021(2) 0.006(2) 0.006(2) C7 0.056(3) 0.063(3) 0.055(3) 0.030(2) 0.009(2) 0.008(2) C8 0.060(3) 0.062(3) 0.049(2) 0.031(2) 0.005(2) 0.009(3) C9 0.052(2) 0.053(2) 0.060(3) 0.031(2) 0.006(2) 0.005(2) C10 0.062(3) 0.065(3) 0.053(3) 0.031(2) 0.013(2) 0.004(2) C11 0.062(3) 0.055(2) 0.055(3) 0.029(2) 0.007(2) 0.005(2) C12 0.054(3) 0.055(2) 0.062(3) 0.033(2) 0.006(2) 0.007(2) C13 0.053(3) 0.061(3) 0.061(3) 0.037(2) 0.010(2) 0.007(2) C14 0.051(2) 0.054(2) 0.054(2) 0.028(2) 0.0102(19) 0.009(2) N21 0.064(2) 0.070(2) 0.061(2) 0.031(2) 0.0084(19) -0.006(2) C22 0.065(3) 0.058(3) 0.076(3) 0.033(3) 0.008(3) 0.009(2) C23 0.068(4) 0.074(4) 0.108(5) 0.045(3) 0.007(3) -0.008(3) O22 0.111(3) 0.085(2) 0.070(2) 0.0225(19) 0.007(2) -0.021(2) C41 0.059(3) 0.060(3) 0.056(3) 0.032(2) 0.010(2) 0.015(2) O42 0.080(2) 0.078(2) 0.0514(18) 0.0264(16) 0.0115(16) 0.0068(17) O41 0.077(2) 0.098(2) 0.064(2) 0.0396(18) 0.0165(16) -0.010(2) C43 0.105(4) 0.087(4) 0.050(3) 0.032(3) 0.017(3) 0.019(3) C101 0.066(3) 0.053(2) 0.061(3) 0.031(2) 0.007(2) 0.008(2) C102 0.073(3) 0.062(3) 0.063(3) 0.033(2) 0.013(2) 0.012(2) C103 0.136(6) 0.166(7) 0.132(6) 0.108(6) 0.014(6) 0.027(7) C104 0.140(6) 0.160(7) 0.095(4) 0.048(5) 0.055(5) 0.046(7) C105 0.093(5) 0.111(5) 0.189(7) 0.096(6) 0.029(5) 0.000(4) N111 0.073(2) 0.066(2) 0.055(2) 0.0303(19) 0.0067(18) -0.0020(19) N112 0.086(3) 0.071(2) 0.052(2) 0.021(2) 0.010(2) -0.004(2) N113 0.120(4) 0.082(3) 0.052(3) 0.027(2) 0.007(2) -0.027(3) C114 0.132(6) 0.091(4) 0.059(3) 0.036(3) 0.012(3) -0.017(4) C115 0.127(5) 0.077(4) 0.055(3) 0.022(3) 0.013(3) -0.001(3) C116 0.120(6) 0.145(6) 0.135(7) 0.104(6) 0.029(4) 0.018(5) C117 0.129(6) 0.119(6) 0.117(5) 0.054(5) 0.035(5) 0.022(5) C121 0.062(3) 0.069(3) 0.060(3) 0.032(2) 0.007(2) 0.005(2) O121 0.078(2) 0.143(3) 0.081(2) 0.061(2) -0.013(2) -0.026(2) O122 0.065(2) 0.087(2) 0.084(2) 0.0545(19) 0.0026(16) -0.0093(17) C123 0.060(3) 0.085(4) 0.103(4) 0.057(4) 0.011(3) -0.005(3) N141 0.063(2) 0.065(2) 0.055(2) 0.0302(18) 0.0104(17) 0.001(2) C142 0.072(3) 0.082(3) 0.059(3) 0.038(3) 0.006(2) 0.000(3) O142 0.148(4) 0.123(3) 0.071(2) 0.050(2) 0.010(2) -0.043(3) C143 0.103(4) 0.103(4) 0.053(3) 0.026(3) 0.006(3) -0.008(4) _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 Si C102 1.816(4) . ? Si C103 1.852(7) . ? Si C105 1.855(6) . ? Si C104 1.859(7) . ? C1 C6 1.381(5) . ? C1 C2 1.412(5) . ? C1 C101 1.441(5) . ? C2 C3 1.391(5) . ? C2 N21 1.401(5) . ? C3 C4 1.392(5) . ? C4 C5 1.408(5) . ? C4 C41 1.479(5) . ? C5 C6 1.384(5) . ? C5 C7 1.436(6) . ? C7 C8 1.204(5) . ? C8 C9 1.434(6) . ? C9 C10 1.386(5) . ? C9 C14 1.401(5) . ? C10 C11 1.393(5) . ? C11 C12 1.406(5) . ? C11 N111 1.412(5) . ? C12 C13 1.398(5) . ? C12 C121 1.485(6) . ? C13 C14 1.391(5) . ? C14 N141 1.405(5) . ? N21 C22 1.364(6) . ? C22 O22 1.201(5) . ? C22 C23 1.500(6) . ? C41 O41 1.195(5) . ? C41 O42 1.337(5) . ? O42 C43 1.446(5) . ? C101 C102 1.216(5) . ? N111 N112 1.282(4) . ? N112 N113 1.317(5) . ? N113 C114 1.463(6) . ? N113 C115 1.495(6) . ? C114 C116 1.459(8) . ? C115 C117 1.470(8) . ? C121 O121 1.197(5) . ? C121 O122 1.336(5) . ? O122 C123 1.446(5) . ? N141 C142 1.360(5) . ? C142 O142 1.205(5) . ? C142 C143 1.508(7) . ? 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 C102 Si C103 106.4(3) . . ? C102 Si C105 105.7(3) . . ? C103 Si C105 112.7(4) . . ? C102 Si C104 110.1(3) . . ? C103 Si C104 111.0(4) . . ? C105 Si C104 110.6(4) . . ? C6 C1 C2 119.6(3) . . ? C6 C1 C101 121.9(4) . . ? C2 C1 C101 118.5(3) . . ? C3 C2 N21 123.3(4) . . ? C3 C2 C1 118.7(4) . . ? N21 C2 C1 118.0(3) . . ? C2 C3 C4 121.3(4) . . ? C3 C4 C5 119.7(3) . . ? C3 C4 C41 120.3(4) . . ? C5 C4 C41 120.0(4) . . ? C6 C5 C4 118.7(3) . . ? C6 C5 C7 117.5(4) . . ? C4 C5 C7 123.8(3) . . ? C1 C6 C5 122.0(4) . . ? C8 C7 C5 174.7(4) . . ? C7 C8 C9 177.2(4) . . ? C10 C9 C14 120.1(4) . . ? C10 C9 C8 119.6(3) . . ? C14 C9 C8 120.3(4) . . ? C9 C10 C11 122.4(4) . . ? C10 C11 C12 117.5(4) . . ? C10 C11 N111 123.2(4) . . ? C12 C11 N111 119.3(4) . . ? C13 C12 C11 120.2(4) . . ? C13 C12 C121 118.0(4) . . ? C11 C12 C121 121.7(4) . . ? C14 C13 C12 121.7(4) . . ? C13 C14 C9 118.1(4) . . ? C13 C14 N141 123.5(3) . . ? C9 C14 N141 118.3(3) . . ? C22 N21 C2 130.1(4) . . ? O22 C22 N21 121.9(4) . . ? O22 C22 C23 123.0(5) . . ? N21 C22 C23 115.1(5) . . ? O41 C41 O42 121.9(4) . . ? O41 C41 C4 126.0(4) . . ? O42 C41 C4 112.1(4) . . ? C41 O42 C43 116.9(4) . . ? C102 C101 C1 175.8(4) . . ? C101 C102 Si 171.8(4) . . ? N112 N111 C11 110.7(3) . . ? N111 N112 N113 115.7(3) . . ? N112 N113 C114 115.2(4) . . ? N112 N113 C115 123.9(4) . . ? C114 N113 C115 120.3(4) . . ? C116 C114 N113 113.5(5) . . ? C117 C115 N113 110.0(6) . . ? O121 C121 O122 122.1(4) . . ? O121 C121 C12 125.9(4) . . ? O122 C121 C12 112.0(4) . . ? C121 O122 C123 116.4(4) . . ? C142 N141 C14 128.2(4) . . ? O142 C142 N141 123.4(4) . . ? O142 C142 C143 121.7(4) . . ? N141 C142 C143 114.9(4) . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 23.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.229 _refine_diff_density_min -0.181 _refine_diff_density_rms 0.036