data_rx494 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H61 Cl2 N3 Si' _chemical_formula_weight 754.97 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' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.146(4) _cell_length_b 13.126(3) _cell_length_c 18.957(4) _cell_angle_alpha 90.00 _cell_angle_beta 104.39(3) _cell_angle_gamma 90.00 _cell_volume 4373.3(15) _cell_formula_units_Z 4 _cell_measurement_temperature 133(2) _cell_measurement_reflns_used 26810 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 52.0 _exptl_crystal_description platelet _exptl_crystal_colour colourless _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.147 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1624 _exptl_absorpt_coefficient_mu 0.210 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.9238 _exptl_absorpt_correction_T_max 0.9868 _exptl_absorpt_process_details 'face indexed' _exptl_special_details ; ? ; _diffrn_ambient_temperature 133(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 IPDSII _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26102 _diffrn_reflns_av_R_equivalents 0.1307 _diffrn_reflns_av_sigmaI/netI 0.1523 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.16 _diffrn_reflns_theta_max 26.00 _reflns_number_total 8478 _reflns_number_gt 4415 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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^)+(0.0804P)^2^+0.0000P] 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_number_reflns 8478 _refine_ls_number_parameters 485 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1721 _refine_ls_R_factor_gt 0.0893 _refine_ls_wR_factor_ref 0.2054 _refine_ls_wR_factor_gt 0.1727 _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_restrained_S_all 0.997 _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 0.27984(8) 0.77704(10) 0.74621(7) 0.0298(3) Uani 1 1 d . . . Cl1 Cl 0.32171(8) 0.90744(10) 0.80396(6) 0.0418(4) Uani 1 1 d . . . Cl2 Cl 0.38153(7) 0.69733(10) 0.75378(7) 0.0407(3) Uani 1 1 d . . . N1 N 0.2240(2) 0.7511(3) 0.5892(2) 0.0295(9) Uani 1 1 d . . . N2 N 0.2691(2) 0.9024(3) 0.61289(19) 0.0270(9) Uani 1 1 d . . . N3 N 0.2084(2) 0.7272(3) 0.7641(2) 0.0354(10) Uani 1 1 d . . . C1 C 0.2561(3) 0.8138(3) 0.6452(2) 0.0288(11) Uani 1 1 d . . . C2 C 0.3011(3) 0.9969(3) 0.6470(2) 0.0298(11) Uani 1 1 d . . . C3 C 0.2500(3) 1.0675(4) 0.6650(2) 0.0337(12) Uani 1 1 d . . . C4 C 0.2818(3) 1.1606(4) 0.6929(3) 0.0445(14) Uani 1 1 d . . . H4 H 0.2498 1.2113 0.7053 0.071(5) Uiso 1 1 calc R . . C5 C 0.3573(4) 1.1804(4) 0.7028(3) 0.0506(15) Uani 1 1 d . . . H5 H 0.3770 1.2445 0.7218 0.071(5) Uiso 1 1 calc R . . C6 C 0.4056(3) 1.1082(4) 0.6855(3) 0.0444(14) Uani 1 1 d . . . H6 H 0.4582 1.1235 0.6928 0.071(5) Uiso 1 1 calc R . . C7 C 0.3783(3) 1.0132(4) 0.6574(2) 0.0347(12) Uani 1 1 d . . . C8 C 0.1662(3) 1.0463(4) 0.6523(3) 0.0407(13) Uani 1 1 d . . . H8 H 0.1590 0.9708 0.6477 0.039(6) Uiso 1 1 calc R . . C9 C 0.1205(3) 1.0941(5) 0.5818(3) 0.0540(16) Uani 1 1 d . . . H9A H 0.1269 1.1683 0.5845 0.072(3) Uiso 1 1 calc R . . H9B H 0.0666 1.0773 0.5748 0.072(3) Uiso 1 1 calc R . . H9C H 0.1386 1.0677 0.5408 0.072(3) Uiso 1 1 calc R . . C10 C 0.1355(4) 1.0813(5) 0.7169(3) 0.0500(15) Uani 1 1 d . . . H10A H 0.1658 1.0504 0.7618 0.072(3) Uiso 1 1 calc R . . H10B H 0.0823 1.0601 0.7090 0.072(3) Uiso 1 1 calc R . . H10C H 0.1388 1.1557 0.7209 0.072(3) Uiso 1 1 calc R . . C11 C 0.4312(3) 0.9343(4) 0.6386(3) 0.0389(13) Uani 1 1 d . . . H11 H 0.4018 0.8694 0.6265 0.039(6) Uiso 1 1 calc R . . C12 C 0.4991(3) 0.9128(5) 0.7021(3) 0.0530(15) Uani 1 1 d . . . H12A H 0.5286 0.8561 0.6895 0.072(3) Uiso 1 1 calc R . . H12B H 0.4812 0.8947 0.7452 0.072(3) Uiso 1 1 calc R . . H12C H 0.5313 0.9736 0.7125 0.072(3) Uiso 1 1 calc R . . C13 C 0.4581(4) 0.9666(6) 0.5708(3) 0.0575(17) Uani 1 1 d . . . H13A H 0.4138 0.9784 0.5299 0.072(3) Uiso 1 1 calc R . . H13B H 0.4897 0.9126 0.5580 0.072(3) Uiso 1 1 calc R . . H13C H 0.4880 1.0295 0.5814 0.072(3) Uiso 1 1 calc R . . C14 C 0.2446(3) 0.8951(4) 0.5383(2) 0.0322(11) Uani 1 1 d . . . H14 H 0.2468 0.9471 0.5041 0.071(5) Uiso 1 1 calc R . . C15 C 0.2168(3) 0.8007(4) 0.5231(2) 0.0336(11) Uani 1 1 d . . . H15 H 0.1962 0.7731 0.4760 0.071(5) Uiso 1 1 calc R . . C16 C 0.2005(3) 0.6437(4) 0.5898(3) 0.0339(12) Uani 1 1 d . . . C17 C 0.2523(3) 0.5714(4) 0.5778(3) 0.0366(12) Uani 1 1 d . . . C18 C 0.2253(4) 0.4705(4) 0.5676(3) 0.0526(16) Uani 1 1 d . . . H18 H 0.2583 0.4179 0.5595 0.071(5) Uiso 1 1 calc R . . C19 C 0.1522(4) 0.4474(5) 0.5691(4) 0.0579(17) Uani 1 1 d . . . H19 H 0.1347 0.3792 0.5605 0.071(5) Uiso 1 1 calc R . . C20 C 0.1037(4) 0.5208(5) 0.5829(3) 0.0521(15) Uani 1 1 d . . . H20 H 0.0537 0.5023 0.5852 0.071(5) Uiso 1 1 calc R . . C21 C 0.1267(3) 0.6228(4) 0.5935(3) 0.0362(12) Uani 1 1 d . . . C22 C 0.3329(3) 0.5947(4) 0.5744(3) 0.0408(13) Uani 1 1 d . . . H22 H 0.3468 0.6627 0.5978 0.039(6) Uiso 1 1 calc R . . C23 C 0.3391(4) 0.6021(5) 0.4947(3) 0.0548(16) Uani 1 1 d . . . H23A H 0.3241 0.5371 0.4699 0.072(3) Uiso 1 1 calc R . . H23B H 0.3918 0.6177 0.4941 0.072(3) Uiso 1 1 calc R . . H23C H 0.3055 0.6563 0.4695 0.072(3) Uiso 1 1 calc R . . C24 C 0.3901(4) 0.5172(5) 0.6156(3) 0.0574(17) Uani 1 1 d . . . H24A H 0.3823 0.5071 0.6645 0.072(3) Uiso 1 1 calc R . . H24B H 0.4419 0.5424 0.6197 0.072(3) Uiso 1 1 calc R . . H24C H 0.3831 0.4523 0.5893 0.072(3) Uiso 1 1 calc R . . C25 C 0.0722(3) 0.7055(4) 0.6073(3) 0.0399(13) Uani 1 1 d . . . H25 H 0.1026 0.7567 0.6416 0.039(6) Uiso 1 1 calc R . . C26 C 0.0323(4) 0.7603(5) 0.5383(3) 0.0603(17) Uani 1 1 d . . . H26A H 0.0698 0.7967 0.5185 0.072(3) Uiso 1 1 calc R . . H26B H -0.0043 0.8090 0.5491 0.072(3) Uiso 1 1 calc R . . H26C H 0.0054 0.7106 0.5024 0.072(3) Uiso 1 1 calc R . . C27 C 0.0111(4) 0.6617(5) 0.6422(3) 0.0543(16) Uani 1 1 d . . . H27A H -0.0186 0.7175 0.6556 0.072(3) Uiso 1 1 calc R . . H27B H 0.0356 0.6229 0.6859 0.072(3) Uiso 1 1 calc R . . H27C H -0.0227 0.6166 0.6074 0.072(3) Uiso 1 1 calc R . . C28 C 0.1680(3) 0.6723(4) 0.8029(2) 0.0309(11) Uani 1 1 d . . . C29 C 0.1848(3) 0.5669(4) 0.8197(2) 0.0323(12) Uani 1 1 d . . . C30 C 0.1395(3) 0.5132(4) 0.8568(3) 0.0390(13) Uani 1 1 d . . . H30 H 0.1503 0.4432 0.8675 0.071(5) Uiso 1 1 calc R . . C31 C 0.0799(3) 0.5574(4) 0.8787(3) 0.0414(13) Uani 1 1 d . . . H31 H 0.0506 0.5190 0.9045 0.071(5) Uiso 1 1 calc R . . C32 C 0.0635(3) 0.6600(4) 0.8620(3) 0.0387(12) Uani 1 1 d . . . H32 H 0.0224 0.6911 0.8765 0.071(5) Uiso 1 1 calc R . . C33 C 0.1058(3) 0.7177(4) 0.8248(2) 0.0314(11) Uani 1 1 d . . . C34 C 0.2507(3) 0.5166(4) 0.7993(3) 0.0413(13) Uani 1 1 d . . . H34 H 0.2635 0.5582 0.7598 0.039(6) Uiso 1 1 calc R . . C35 C 0.3202(3) 0.5170(5) 0.8642(3) 0.0589(17) Uani 1 1 d . . . H35A H 0.3300 0.5866 0.8828 0.072(3) Uiso 1 1 calc R . . H35B H 0.3645 0.4917 0.8488 0.072(3) Uiso 1 1 calc R . . H35C H 0.3105 0.4729 0.9027 0.072(3) Uiso 1 1 calc R . . C36 C 0.2336(4) 0.4076(5) 0.7701(4) 0.0636(18) Uani 1 1 d . . . H36A H 0.2292 0.3624 0.8099 0.072(3) Uiso 1 1 calc R . . H36B H 0.2750 0.3839 0.7495 0.072(3) Uiso 1 1 calc R . . H36C H 0.1857 0.4071 0.7322 0.072(3) Uiso 1 1 calc R . . C37 C 0.0866(3) 0.8301(4) 0.8091(3) 0.0362(12) Uani 1 1 d . . . H37 H 0.1025 0.8485 0.7639 0.039(6) Uiso 1 1 calc R . . C38 C 0.1319(3) 0.8966(4) 0.8702(3) 0.0447(14) Uani 1 1 d . . . H38A H 0.1166 0.8818 0.9152 0.072(3) Uiso 1 1 calc R . . H38B H 0.1219 0.9685 0.8573 0.072(3) Uiso 1 1 calc R . . H38C H 0.1863 0.8825 0.8774 0.072(3) Uiso 1 1 calc R . . C39 C 0.0022(3) 0.8536(4) 0.7957(3) 0.0509(15) Uani 1 1 d . . . H39A H -0.0132 0.8482 0.8416 0.072(3) Uiso 1 1 calc R . . H39B H -0.0270 0.8048 0.7604 0.072(3) Uiso 1 1 calc R . . H39C H -0.0077 0.9229 0.7764 0.072(3) Uiso 1 1 calc R . . C40 C 0.4256(5) 0.3445(7) 0.4227(5) 0.094(3) Uani 1 1 d . . . H40A H 0.4242 0.3405 0.3708 0.072(3) Uiso 1 1 calc R . . H40B H 0.4662 0.3006 0.4504 0.072(3) Uiso 1 1 calc R . . H40C H 0.4352 0.4151 0.4394 0.072(3) Uiso 1 1 calc R . . C41 C 0.3533(5) 0.3113(5) 0.4339(4) 0.074(2) Uani 1 1 d . . . C42 C 0.2883(5) 0.3404(5) 0.3916(3) 0.064(2) Uani 1 1 d . . . H42 H 0.2884 0.3840 0.3516 0.071(5) Uiso 1 1 calc R . . C43 C 0.2149(5) 0.3076(5) 0.4041(4) 0.0650(19) Uani 1 1 d . . . H43 H 0.1684 0.3331 0.3748 0.071(5) Uiso 1 1 calc R . . C44 C 0.2154(5) 0.2420(5) 0.4570(4) 0.068(2) Uani 1 1 d . . . H44 H 0.1689 0.2168 0.4647 0.071(5) Uiso 1 1 calc R . . C45 C 0.2844(6) 0.2100(6) 0.5011(4) 0.080(2) Uani 1 1 d . . . H45 H 0.2835 0.1630 0.5390 0.071(5) Uiso 1 1 calc R . . C46 C 0.3529(6) 0.2419(5) 0.4935(4) 0.073(2) Uani 1 1 d . . . H46 H 0.3989 0.2198 0.5258 0.071(5) 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 0.0376(8) 0.0282(7) 0.0236(6) 0.0017(5) 0.0079(6) 0.0000(6) Cl1 0.0582(9) 0.0397(7) 0.0272(6) -0.0038(5) 0.0099(6) -0.0075(6) Cl2 0.0391(7) 0.0440(7) 0.0396(7) 0.0063(6) 0.0109(6) 0.0079(6) N1 0.038(2) 0.024(2) 0.0254(19) 0.0001(15) 0.0071(17) -0.0041(17) N2 0.032(2) 0.0252(19) 0.0236(18) 0.0006(16) 0.0072(16) -0.0024(17) N3 0.039(2) 0.036(2) 0.034(2) 0.0033(18) 0.015(2) -0.002(2) C1 0.032(3) 0.027(2) 0.029(2) 0.0028(19) 0.010(2) -0.001(2) C2 0.037(3) 0.026(2) 0.027(2) -0.0006(19) 0.008(2) -0.005(2) C3 0.041(3) 0.030(3) 0.027(2) 0.003(2) 0.005(2) 0.001(2) C4 0.053(4) 0.035(3) 0.047(3) -0.005(2) 0.015(3) -0.002(3) C5 0.066(4) 0.032(3) 0.052(3) -0.016(3) 0.012(3) -0.013(3) C6 0.034(3) 0.053(4) 0.046(3) -0.012(3) 0.010(3) -0.018(3) C7 0.042(3) 0.036(3) 0.027(2) 0.000(2) 0.012(2) -0.008(2) C8 0.038(3) 0.040(3) 0.045(3) 0.001(2) 0.013(3) 0.009(2) C9 0.044(3) 0.076(4) 0.043(3) 0.002(3) 0.012(3) 0.012(3) C10 0.052(4) 0.057(4) 0.044(3) 0.007(3) 0.018(3) 0.015(3) C11 0.031(3) 0.043(3) 0.043(3) -0.002(2) 0.011(2) -0.004(2) C12 0.043(3) 0.067(4) 0.048(3) 0.009(3) 0.010(3) -0.001(3) C13 0.052(4) 0.083(5) 0.043(3) 0.006(3) 0.023(3) 0.015(3) C14 0.040(3) 0.033(3) 0.022(2) 0.002(2) 0.004(2) 0.002(2) C15 0.040(3) 0.038(3) 0.024(2) 0.002(2) 0.011(2) -0.001(2) C16 0.044(3) 0.026(3) 0.032(2) -0.002(2) 0.009(2) -0.001(2) C17 0.048(3) 0.030(3) 0.031(2) -0.003(2) 0.009(2) -0.001(2) C18 0.071(5) 0.033(3) 0.056(4) -0.004(3) 0.020(3) 0.005(3) C19 0.074(5) 0.033(3) 0.070(4) -0.007(3) 0.024(4) -0.010(3) C20 0.057(4) 0.044(3) 0.059(4) 0.002(3) 0.022(3) -0.014(3) C21 0.042(3) 0.033(3) 0.033(3) -0.001(2) 0.009(2) -0.006(2) C22 0.040(3) 0.036(3) 0.045(3) -0.007(2) 0.007(2) 0.003(2) C23 0.049(4) 0.074(4) 0.043(3) -0.009(3) 0.014(3) 0.007(3) C24 0.056(4) 0.062(4) 0.052(3) -0.004(3) 0.009(3) 0.011(3) C25 0.036(3) 0.042(3) 0.044(3) -0.002(2) 0.013(2) -0.005(2) C26 0.050(4) 0.074(4) 0.059(4) 0.012(3) 0.016(3) 0.010(3) C27 0.050(4) 0.065(4) 0.052(3) -0.005(3) 0.019(3) -0.006(3) C28 0.038(3) 0.027(2) 0.026(2) 0.0015(19) 0.006(2) -0.004(2) C29 0.041(3) 0.026(3) 0.030(2) 0.0033(19) 0.009(2) 0.002(2) C30 0.048(3) 0.029(3) 0.041(3) 0.011(2) 0.012(3) 0.001(2) C31 0.040(3) 0.044(3) 0.043(3) 0.008(2) 0.016(3) -0.005(3) C32 0.039(3) 0.040(3) 0.041(3) 0.001(2) 0.018(2) 0.001(2) C33 0.035(3) 0.036(3) 0.025(2) 0.002(2) 0.011(2) 0.001(2) C34 0.057(4) 0.029(3) 0.041(3) 0.003(2) 0.019(3) 0.005(3) C35 0.049(4) 0.074(4) 0.060(4) 0.012(3) 0.024(3) 0.016(3) C36 0.090(5) 0.038(3) 0.074(4) -0.003(3) 0.042(4) 0.009(3) C37 0.048(3) 0.029(3) 0.032(2) 0.004(2) 0.012(2) 0.001(2) C38 0.060(4) 0.031(3) 0.042(3) -0.002(2) 0.010(3) 0.003(3) C39 0.053(4) 0.040(3) 0.060(4) 0.002(3) 0.016(3) 0.014(3) C40 0.094(6) 0.081(6) 0.126(7) -0.014(5) 0.063(6) -0.008(5) C41 0.084(5) 0.053(4) 0.082(5) -0.012(4) 0.014(5) 0.001(4) C42 0.094(6) 0.051(4) 0.047(3) -0.004(3) 0.015(4) -0.013(4) C43 0.091(5) 0.043(4) 0.060(4) -0.006(3) 0.016(4) -0.006(4) C44 0.103(6) 0.049(4) 0.062(4) -0.011(3) 0.039(4) -0.010(4) C45 0.137(8) 0.051(4) 0.056(4) 0.007(3) 0.029(5) 0.017(5) C46 0.113(7) 0.042(4) 0.062(4) 0.005(3) 0.023(4) -0.001(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 Si1 N3 1.563(4) . ? Si1 C1 1.917(5) . ? Si1 Cl1 2.0717(18) . ? Si1 Cl2 2.095(2) . ? N1 C1 1.356(6) . ? N1 C15 1.390(6) . ? N1 C16 1.474(6) . ? N2 C1 1.362(6) . ? N2 C14 1.376(5) . ? N2 C2 1.451(6) . ? N3 C28 1.366(6) . ? C2 C7 1.382(7) . ? C2 C3 1.410(7) . ? C3 C4 1.398(7) . ? C3 C8 1.506(7) . ? C4 C5 1.361(8) . ? C5 C6 1.385(8) . ? C6 C7 1.397(7) . ? C7 C11 1.514(7) . ? C8 C9 1.523(7) . ? C8 C10 1.535(8) . ? C11 C12 1.520(7) . ? C11 C13 1.544(8) . ? C14 C15 1.342(7) . ? C16 C21 1.385(7) . ? C16 C17 1.394(7) . ? C17 C18 1.408(8) . ? C17 C22 1.510(8) . ? C18 C19 1.369(9) . ? C19 C20 1.374(9) . ? C20 C21 1.402(8) . ? C21 C25 1.534(7) . ? C22 C24 1.524(8) . ? C22 C23 1.548(8) . ? C25 C26 1.510(8) . ? C25 C27 1.538(8) . ? C28 C33 1.426(7) . ? C28 C29 1.435(6) . ? C29 C30 1.398(7) . ? C29 C34 1.499(8) . ? C30 C31 1.379(8) . ? C31 C32 1.398(7) . ? C32 C33 1.389(7) . ? C33 C37 1.529(7) . ? C34 C35 1.528(8) . ? C34 C36 1.537(8) . ? C37 C38 1.518(7) . ? C37 C39 1.521(8) . ? C40 C41 1.447(11) . ? C41 C42 1.307(10) . ? C41 C46 1.451(10) . ? C42 C43 1.474(10) . ? C43 C44 1.319(9) . ? C44 C45 1.387(11) . ? C45 C46 1.353(11) . ? 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 N3 Si1 C1 109.2(2) . . ? N3 Si1 Cl1 116.51(18) . . ? C1 Si1 Cl1 106.36(16) . . ? N3 Si1 Cl2 122.69(17) . . ? C1 Si1 Cl2 99.77(16) . . ? Cl1 Si1 Cl2 100.10(8) . . ? C1 N1 C15 110.3(4) . . ? C1 N1 C16 130.1(4) . . ? C15 N1 C16 119.5(4) . . ? C1 N2 C14 110.8(4) . . ? C1 N2 C2 128.6(4) . . ? C14 N2 C2 120.6(4) . . ? C28 N3 Si1 157.3(4) . . ? N1 C1 N2 104.8(4) . . ? N1 C1 Si1 125.2(3) . . ? N2 C1 Si1 130.0(3) . . ? C7 C2 C3 124.5(4) . . ? C7 C2 N2 118.4(4) . . ? C3 C2 N2 117.1(4) . . ? C4 C3 C2 115.6(5) . . ? C4 C3 C8 121.8(5) . . ? C2 C3 C8 122.6(4) . . ? C5 C4 C3 121.6(5) . . ? C4 C5 C6 120.8(5) . . ? C5 C6 C7 120.9(5) . . ? C2 C7 C6 116.4(5) . . ? C2 C7 C11 122.7(4) . . ? C6 C7 C11 120.9(5) . . ? C3 C8 C9 111.8(5) . . ? C3 C8 C10 111.7(5) . . ? C9 C8 C10 110.5(4) . . ? C7 C11 C12 112.2(4) . . ? C7 C11 C13 111.0(5) . . ? C12 C11 C13 110.4(5) . . ? C15 C14 N2 107.1(4) . . ? C14 C15 N1 107.0(4) . . ? C21 C16 C17 125.0(5) . . ? C21 C16 N1 118.3(4) . . ? C17 C16 N1 116.2(5) . . ? C16 C17 C18 115.9(5) . . ? C16 C17 C22 124.6(5) . . ? C18 C17 C22 119.4(5) . . ? C19 C18 C17 120.7(6) . . ? C18 C19 C20 121.3(6) . . ? C19 C20 C21 121.0(6) . . ? C16 C21 C20 116.0(5) . . ? C16 C21 C25 122.7(4) . . ? C20 C21 C25 121.2(5) . . ? C17 C22 C24 112.8(5) . . ? C17 C22 C23 111.1(4) . . ? C24 C22 C23 109.7(5) . . ? C26 C25 C21 112.3(5) . . ? C26 C25 C27 108.0(5) . . ? C21 C25 C27 111.9(5) . . ? N3 C28 C33 120.4(4) . . ? N3 C28 C29 121.0(5) . . ? C33 C28 C29 118.5(5) . . ? C30 C29 C28 118.6(5) . . ? C30 C29 C34 120.9(4) . . ? C28 C29 C34 120.4(5) . . ? C31 C30 C29 122.8(5) . . ? C30 C31 C32 118.4(5) . . ? C33 C32 C31 121.8(5) . . ? C32 C33 C28 119.9(5) . . ? C32 C33 C37 119.8(5) . . ? C28 C33 C37 120.3(4) . . ? C29 C34 C35 110.0(4) . . ? C29 C34 C36 113.6(5) . . ? C35 C34 C36 110.2(5) . . ? C38 C37 C39 110.0(5) . . ? C38 C37 C33 110.7(4) . . ? C39 C37 C33 113.5(5) . . ? C42 C41 C40 122.3(8) . . ? C42 C41 C46 118.8(8) . . ? C40 C41 C46 118.9(8) . . ? C41 C42 C43 121.9(7) . . ? C44 C43 C42 118.5(7) . . ? C43 C44 C45 119.3(8) . . ? C46 C45 C44 123.9(7) . . ? C45 C46 C41 117.4(8) . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.608 _refine_diff_density_min -0.458 _refine_diff_density_rms 0.073