# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_contact_author_address ; Institute of inorganic chemistry, Georg-August-University Goettingen, Tammannstr. 4, D-37077 Goettingen, Germany. ; ; Institute of inorganic chemistry, Georg-August-University Goettingen, Tammannstr. 4, D-37077 Goettingen, Germany ; ; Institute of inorganic chemistry, Georg-August-University Goettingen, Tammannstr. 4, D-37077 Goettingen, Germany. ; _publ_contact_author_email hroesky@gwdg.de _publ_contact_author_phone +49-551-39-3001 loop_ _publ_contact_author_name 'Roesky, Herbert W.' loop_ _publ_author_name A.P.Singh H.W.Roesky J.J.Holstein B.Dittrich data_SiH2Cl2 _database_code_depnum_ccdc_archive 'CCDC 876665' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C39 H46 Cl2 N2 Si0.89, C7 H8' _chemical_formula_sum 'C46 H54 Cl2 N2 Si0.89' _chemical_formula_weight 730.74 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0192 0.0096 'Invariom modelling (Acta Cryst. A61, 314--320)' H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)' N N 0.0330 0.0189 'Invariom modelling (Acta Cryst. A61, 314--320)' Si Si 0.2541 0.3302 'Invariom modelling (Acta Cryst. A61, 314--320)' Cl Cl 0.3656 0.7105 'Invariom modelling (Acta Cryst. A61, 314--320)' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 39.8670(9) _cell_length_b 12.0678(3) _cell_length_c 19.2296(4) _cell_angle_alpha 90.00 _cell_angle_beta 116.7860(10) _cell_angle_gamma 90.00 _cell_volume 8258.8(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 86638 _cell_measurement_theta_min 2.48 _cell_measurement_theta_max 73.55 _exptl_crystal_description needle _exptl_crystal_colour colourless _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.175 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3123.4 _exptl_absorpt_coefficient_mu 1.902 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6045 _exptl_absorpt_correction_T_max 0.7537 _exptl_absorpt_process_details ; SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008) ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'INCOATEC multilayer optics' _diffrn_measurement_device_type 'Bruker SMART 6000' _diffrn_measurement_method '\w and \f scans' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 86638 _diffrn_reflns_av_R_equivalents 0.0440 _diffrn_reflns_av_sigmaI/netI 0.0226 _diffrn_reflns_limit_h_min -49 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.48 _diffrn_reflns_theta_max 73.55 _reflns_number_total 8250 _reflns_number_gt 7736 _reflns_threshold_expression >3sigma(I) _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 73.55 _diffrn_measured_fraction_theta_full 0.993 _computing_data_collection 'Apex2 (Bruker AXS, 2008)' _computing_cell_refinement 'Apex2 (Bruker AXS, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_refinement_gui 'shelXle (Huebschle et al, 2011)' _computing_aspherical_atom_model 'Invariomtool (Huebschle et al, 2007)' _computing_structure_refinement 'XD (Koritsanszky et al, 2003)' _computing_molecular_graphics 'MolecoolQt (Huebschle et al, 2011)' _computing_publication_material 'PLATON (Spek, 2003)' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_R_factor_gt 0.0559 _refine_ls_R_factor_all 0.0594 _refine_ls_wR_factor_ref 0.0805 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 7453 _refine_ls_number_parameters 385 _refine_ls_goodness_of_fit_ref 0.9700 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; 'calc w=1/[\s^2^(Fo^2^)+(0.07P)^2^+1.2P] where P=(Fo^2^+2Fc^2^)/3' ; _refine_ls_shift/su_max 0.0003 _refine_ls_extinction_method none _refine_diff_density_max 0.581 _refine_diff_density_min -1.053 _refine_diff_density_rms 0.071 loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Cl1A Cl Uani 0.43148(3) 0.15257(10) 0.09134(6) 0.887(3) 0.0414(3) Cl2A Cl Uani 0.30705(2) 0.21110(8) -0.07604(4) 0.887(3) 0.0327(2) Si1 Si Uani 0.36953(2) 0.19105(6) 0.01000(4) 0.887(3) 0.0261(2) N1 N Uani 0.35527(5) 0.34253(16) 0.11721(10) 1.000 0.0193(5) N3 N Uani 0.36148(5) 0.23326(16) 0.21244(10) 1.000 0.0194(5) C2 C Uani 0.35564(6) 0.33964(19) 0.18773(12) 1.000 0.0197(6) C4 C Uani 0.36456(6) 0.16772(19) 0.15581(12) 1.000 0.0198(6) C5 C Uani 0.36097(6) 0.23578(19) 0.09584(12) 1.000 0.0208(6) C6 C Uani 0.34787(6) 0.44076(18) 0.06928(12) 1.000 0.0208(6) C7 C Uani 0.37792(7) 0.4889(2) 0.06040(13) 1.000 0.0245(6) C8 C Uani 0.37012(8) 0.5837(2) 0.01403(14) 1.000 0.0297(6) C9 C Uani 0.33405(8) 0.6286(2) -0.02188(14) 1.000 0.0318(8) C10 C Uani 0.30507(7) 0.5795(2) -0.01148(13) 1.000 0.0282(6) C11 C Uani 0.31122(7) 0.4844(2) 0.03428(12) 1.000 0.0235(6) C12 C Uani 0.41764(7) 0.4435(2) 0.09907(15) 1.000 0.0318(6) C13 C Uani 0.44229 0.50464 0.17586 0.928 0.0418 C14 C Uani 0.43736 0.44945 0.04591 0.928 0.0414 C15 C Uani 0.27836(7) 0.4352(2) 0.04361(13) 1.000 0.0248(6) C16 C Uani 0.24777(7) 0.3937(2) -0.03479(14) 1.000 0.0315(6) C17 C Uani 0.26196(7) 0.5195(2) 0.07976(15) 1.000 0.0329(8) C18 C Uani 0.34923(6) 0.4317(2) 0.22985(12) 1.000 0.0217(6) C19 C Uani 0.36528(8) 0.5357(2) 0.23508(16) 1.000 0.0348(6) C20 C Uani 0.35792(9) 0.6203(3) 0.27540(19) 1.000 0.0478(12) C21 C Uani 0.33474(9) 0.6020(3) 0.31043(16) 1.000 0.0484(10) C22 C Uani 0.31883(9) 0.5000(3) 0.30483(17) 1.000 0.0468(10) C23 C Uani 0.32555(8) 0.4148(3) 0.26469(16) 1.000 0.0362(10) C24 C Uani 0.37199(6) 0.19783(19) 0.29158(12) 1.000 0.0213(6) C25 C Uani 0.40827(6) 0.2264(2) 0.34843(13) 1.000 0.0239(6) C26 C Uani 0.41897(7) 0.1883(2) 0.42418(14) 1.000 0.0311(6) C27 C Uani 0.39481(8) 0.1242(2) 0.44185(14) 1.000 0.0347(8) C28 C Uani 0.35933(8) 0.0984(2) 0.38428(14) 1.000 0.0329(6) C29 C Uani 0.34712(7) 0.1338(2) 0.30785(13) 1.000 0.0271(6) C30 C Uani 0.43590(7) 0.2940(2) 0.33128(14) 1.000 0.0276(6) C31 C Uani 0.44908(8) 0.3963(3) 0.38322(17) 1.000 0.0383(8) C32 C Uani 0.46969(8) 0.2241(3) 0.33956(18) 1.000 0.0419(10) C33 C Uani 0.30795(7) 0.1016(3) 0.24685(15) 1.000 0.0360(8) C34 C Uani 0.27726(8) 0.1444(3) 0.2683(2) 1.000 0.0515(10) C35 C Uani 0.30423(9) -0.0244(3) 0.23629(17) 1.000 0.0477(10) C36 C Uani 0.36872(7) 0.0468(2) 0.15915(13) 1.000 0.0246(6) C37 C Uani 0.34423(8) -0.0144(2) 0.09422(15) 1.000 0.0349(6) C38 C Uani 0.34690(10) -0.1289(3) 0.0914(2) 1.000 0.0491(12) C39 C Uani 0.37530(10) -0.1835(3) 0.1545(2) 1.000 0.0538(10) C40 C Uani 0.39899(9) -0.1242(3) 0.22050(17) 1.000 0.0435(8) C41 C Uani 0.39606(7) -0.0100(2) 0.22310(15) 1.000 0.0316(6) C113 C Uani 0.44665 0.53237 0.14420 0.072 0.0418 C114 C Uani 0.41906 0.37374 0.03199 0.072 0.0414 C80 C Uani 0.49204 0.17704 0.62700 0.776 0.0342 C81 C Uani 0.50719 0.27925 0.62582 0.776 0.0371 C82 C Uani 0.53449 0.29062 0.60031 0.776 0.0405 C83 C Uani 0.54565 0.19942 0.57216 0.776 0.0443 C84 C Uani 0.53059 0.09684 0.57348 0.776 0.0417 C85 C Uani 0.50421 0.08549 0.60118 0.776 0.0364 C86 C Uani 0.46187 0.16728 0.65322 0.776 0.0549 C90 C Uani 0.49118 0.10088 0.62478 0.224 0.0410 C91 C Uani 0.48833 0.21052 0.64292 0.224 0.0458 C92 C Uani 0.50977 0.29186 0.62938 0.224 0.0582 C93 C Uani 0.52880 0.26711 0.58568 0.224 0.0550 C94 C Uani 0.53435 0.15513 0.57351 0.224 0.0640 C95 C Uani 0.51441 0.07436 0.59097 0.224 0.0480 C96 C Uani 0.47116 0.01057 0.64731 0.224 0.0873 Cl1B Cl Uani 0.43186 0.18699 0.08147 0.113 0.0414 Cl2B Cl Uani 0.31317 0.17313 -0.09027 0.113 0.0327 H8 H Uiso 0.39243 0.62324 0.00548 1.000 0.030(7) H9 H Uiso 0.32866 0.70184 -0.05809 1.000 0.080(10) H10 H Uiso 0.27715 0.61551 -0.03981 1.000 0.031(7) H12 H Uiso 0.41622 0.35653 0.11322 1.000 0.039(8) H13A H Uiso 0.44164 0.59390 0.16450 0.928 0.050(10) H13B H Uiso 0.47132 0.47453 0.19940 0.928 0.070(10) H13C H Uiso 0.43142 0.48912 0.21818 0.928 0.060(10) H14A H Uiso 0.41859 0.41587 -0.01168 0.928 0.070(10) H14B H Uiso 0.46338 0.40074 0.07162 0.928 0.050(10) H14C H Uiso 0.44402 0.53605 0.03993 0.928 0.080(10) H15 H Uiso 0.28878 0.36442 0.08298 1.000 0.048(9) H16A H Uiso 0.23625 0.46433 -0.07449 1.000 0.047(9) H16B H Uiso 0.22537 0.35341 -0.02581 1.000 0.050(10) H1 H Uiso 0.37855 0.27700 -0.03313 1.000 0.040(9) H2 H Uiso 0.36834 0.07218 -0.00770 1.000 0.13(2) H17B H Uiso 0.28444 0.55073 0.13452 1.000 0.046(9) H17C H Uiso 0.24055 0.47897 0.09199 1.000 0.060(10) H19 H Uiso 0.38335 0.55077 0.20752 1.000 0.070(10) H20 H Uiso 0.37064 0.70126 0.28014 1.000 0.11(2) H21 H Uiso 0.32918 0.66902 0.34145 1.000 0.050(10) H22 H Uiso 0.30066 0.48597 0.33232 1.000 0.070(10) H23 H Uiso 0.31254 0.33446 0.26058 1.000 0.080(10) H26 H Uiso 0.44662 0.20887 0.47001 1.000 0.050(10) H27 H Uiso 0.40396 0.09555 0.50114 1.000 0.080(10) H28 H Uiso 0.34074 0.04953 0.39948 1.000 0.049(9) H30 H Uiso 0.42121 0.32204 0.27094 1.000 0.040(8) H31A H Uiso 0.46669 0.44752 0.36560 1.000 0.0550 H31B H Uiso 0.46548 0.37093 0.44414 1.000 0.0550 H31C H Uiso 0.42468 0.44488 0.37737 1.000 0.0550 H32A H Uiso 0.45987 0.15338 0.29945 1.000 0.0640 H32B H Uiso 0.48481 0.19390 0.39966 1.000 0.0640 H32C H Uiso 0.48860 0.27540 0.32575 1.000 0.0640 H33 H Uiso 0.30319 0.13841 0.19131 1.000 0.0420 H34A H Uiso 0.24956 0.13159 0.21873 1.000 0.0760 H34B H Uiso 0.28162 0.23325 0.28149 1.000 0.0760 H34C H Uiso 0.27892 0.09943 0.31932 1.000 0.0760 H35A H Uiso 0.27615 -0.04476 0.19030 1.000 0.0680 H35B H Uiso 0.30847 -0.06319 0.29124 1.000 0.0680 H35C H Uiso 0.32563 -0.05460 0.21987 1.000 0.0680 H37 H Uiso 0.32270 0.02856 0.04463 1.000 0.060(10) H38 H Uiso 0.32747 -0.17526 0.04095 1.000 0.047(9) H39 H Uiso 0.37822 -0.27265 0.15243 1.000 0.090(10) H40 H Uiso 0.42036 -0.16809 0.26983 1.000 0.080(10) H41 H Uiso 0.41471 0.03512 0.27507 1.000 0.070(10) H16C H Uiso 0.26012 0.33416 -0.05979 1.000 0.050(10) H17A H Uiso 0.24933 0.58874 0.03935 1.000 0.050(10) H11A H Uiso 0.44528 0.59906 0.10423 0.072 0.0620 H11B H Uiso 0.47487 0.49580 0.17035 0.072 0.0620 H11C H Uiso 0.44059 0.56620 0.19029 0.072 0.0620 H11D H Uiso 0.41444 0.42846 -0.01708 0.072 0.0680 H11E H Uiso 0.39704 0.31016 0.01282 0.072 0.0680 H11F H Uiso 0.44662 0.33377 0.05299 0.072 0.0680 H81 H Uiso 0.49765 0.35186 0.64512 0.776 0.0420 H82 H Uiso 0.54711 0.37102 0.60241 0.776 0.0470 H83 H Uiso 0.56595 0.20846 0.54939 0.776 0.0550 H84 H Uiso 0.53952 0.02454 0.55261 0.776 0.0470 H85 H Uiso 0.49295 0.00415 0.60271 0.776 0.0390 H86A H Uiso 0.43690 0.21186 0.61277 0.776 0.0830 H86B H Uiso 0.47190 0.20270 0.71131 0.776 0.0830 H86C H Uiso 0.45494 0.08022 0.65460 0.776 0.0830 H91 H Uiso 0.47189 0.23042 0.66445 0.224 0.0470 H92 H Uiso 0.51158 0.37455 0.65301 0.224 0.0590 H93 H Uiso 0.53907 0.33269 0.56166 0.224 0.0550 H94 H Uiso 0.55387 0.13208 0.55088 0.224 0.0760 H95 H Uiso 0.51709 -0.01167 0.57780 0.224 0.0540 H96A H Uiso 0.44806 -0.02269 0.59494 0.224 0.1430 H96B H Uiso 0.46017 0.04547 0.68520 0.224 0.1430 H96C H Uiso 0.49093 -0.05562 0.67790 0.224 0.1430 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 Cl1A 0.0378(3) 0.0448(6) 0.0454(5) 0.0054(4) 0.0221(3) 0.0100(4) Cl2A 0.0328(3) 0.0457(5) 0.0197(3) 0.0010(3) 0.0118(2) -0.0058(3) Si1 0.0322(4) 0.0287(4) 0.0211(3) -0.0039(3) 0.0154(3) -0.0005(3) N1 0.0227(9) 0.0212(10) 0.0129(8) -0.0006(7) 0.0071(7) -0.0023(7) N3 0.0197(9) 0.0224(10) 0.0146(8) 0.0022(7) 0.0065(7) 0.0009(7) C2 0.0210(10) 0.0230(10) 0.0140(10) 0.0020(10) 0.0070(10) 0.0010(10) C4 0.0220(10) 0.0200(10) 0.0140(10) 0.0000(10) 0.0050(10) -0.0010(10) C5 0.0270(10) 0.0210(10) 0.0160(10) 0.0000(10) 0.0110(10) -0.0030(10) C6 0.0280(10) 0.0200(10) 0.0140(10) -0.0010(10) 0.0090(10) -0.0030(10) C7 0.0320(10) 0.0240(10) 0.0200(10) -0.0020(10) 0.0140(10) -0.0060(10) C8 0.0430(10) 0.0240(10) 0.0270(10) 0.0000(10) 0.0200(10) -0.0050(10) C9 0.056(2) 0.0200(10) 0.0240(10) 0.0040(10) 0.0220(10) -0.0010(10) C10 0.0390(10) 0.0240(10) 0.0200(10) 0.0040(10) 0.0120(10) 0.0040(10) C11 0.0300(10) 0.0240(10) 0.0160(10) 0.0020(10) 0.0100(10) 0.0010(10) C12 0.0310(10) 0.0340(10) 0.0360(10) 0.0000(10) 0.0200(10) -0.0030(10) C13 0.0308 0.0590 0.0338 -0.0001 0.0130 -0.0082 C14 0.0394 0.0503 0.0459 -0.0028 0.0292 -0.0055 C15 0.0260(10) 0.0270(10) 0.0180(10) 0.0040(10) 0.0070(10) 0.0030(10) C16 0.0280(10) 0.0360(10) 0.0240(10) -0.0020(10) 0.0060(10) 0.0000(10) C17 0.0330(10) 0.039(2) 0.0280(10) -0.0010(10) 0.0150(10) 0.0030(10) C18 0.0260(10) 0.0260(10) 0.0150(10) 0.0030(10) 0.0110(10) 0.0050(10) C19 0.0380(10) 0.0330(10) 0.0370(10) -0.0130(10) 0.0200(10) -0.0040(10) C20 0.048(2) 0.043(2) 0.050(2) -0.0230(10) 0.0200(10) 0.0000(10) C21 0.056(2) 0.057(2) 0.0270(10) -0.0090(10) 0.0140(10) 0.024(2) C22 0.063(2) 0.056(2) 0.0330(10) 0.0150(10) 0.0320(10) 0.031(2) C23 0.045(2) 0.041(2) 0.0340(10) 0.0160(10) 0.0280(10) 0.0180(10) C24 0.0230(10) 0.0230(10) 0.0150(10) 0.0020(10) 0.0060(10) 0.0010(10) C25 0.0240(10) 0.0260(10) 0.0160(10) 0.0000(10) 0.0040(10) 0.0020(10) C26 0.0330(10) 0.0340(10) 0.0160(10) 0.0040(10) 0.0020(10) 0.0050(10) C27 0.045(2) 0.0390(10) 0.0150(10) 0.0060(10) 0.0090(10) 0.0020(10) C28 0.0410(10) 0.0370(10) 0.0190(10) 0.0080(10) 0.0120(10) -0.0030(10) C29 0.0300(10) 0.0300(10) 0.0180(10) 0.0070(10) 0.0080(10) -0.0030(10) C30 0.0210(10) 0.0330(10) 0.0240(10) 0.0010(10) 0.0060(10) 0.0020(10) C31 0.0340(10) 0.038(2) 0.0380(10) -0.0070(10) 0.0120(10) -0.0050(10) C32 0.0280(10) 0.046(2) 0.049(2) -0.0040(10) 0.0150(10) 0.0030(10) C33 0.0320(10) 0.048(2) 0.0230(10) 0.0090(10) 0.0080(10) -0.0130(10) C34 0.0310(10) 0.067(2) 0.055(2) 0.014(2) 0.0180(10) -0.0080(10) C35 0.057(2) 0.052(2) 0.0300(10) 0.0050(10) 0.0160(10) -0.023(2) C36 0.0280(10) 0.0200(10) 0.0220(10) 0.0000(10) 0.0080(10) 0.0020(10) C37 0.0430(10) 0.0240(10) 0.0240(10) -0.0040(10) 0.0030(10) 0.0030(10) C38 0.062(2) 0.028(2) 0.034(2) -0.0060(10) 0.0010(10) 0.0070(10) C39 0.076(2) 0.0240(10) 0.038(2) -0.0010(10) 0.005(2) 0.0150(10) C40 0.052(2) 0.0280(10) 0.0350(10) 0.0060(10) 0.0060(10) 0.0130(10) C41 0.0370(10) 0.0240(10) 0.0240(10) 0.0030(10) 0.0050(10) 0.0060(10) C113 0.0308 0.0590 0.0338 -0.0001 0.0130 -0.0082 C114 0.0394 0.0503 0.0459 -0.0028 0.0292 -0.0055 C80 0.0326 0.0440 0.0196 -0.0032 0.0062 -0.0019 C81 0.0356 0.0350 0.0355 -0.0043 0.0115 0.0055 C82 0.0481 0.0365 0.0338 0.0008 0.0157 -0.0043 C83 0.0474 0.0583 0.0321 -0.0071 0.0223 -0.0046 C84 0.0397 0.0441 0.0342 -0.0139 0.0103 0.0014 C85 0.0376 0.0337 0.0264 0.0004 0.0043 0.0006 C86 0.0438 0.0814 0.0414 -0.0114 0.0208 -0.0111 C90 0.0497 0.0351 0.0216 0.0074 0.0014 0.0092 C91 0.0583 0.0394 0.0190 0.0056 -0.0008 0.0152 C92 0.0808 0.0393 0.0272 -0.0046 0.0003 -0.0069 C93 0.0544 0.0498 0.0326 0.0091 -0.0054 -0.0081 C94 0.0587 0.0576 0.0728 0.0129 0.0271 0.0074 C95 0.0629 0.0394 0.0331 0.0043 0.0140 0.0088 C96 0.0942 0.0514 0.1395 0.0251 0.0733 0.0127 Cl1B 0.0378 0.0448 0.0454 0.0054 0.0221 0.0100 Cl2B 0.0328 0.0457 0.0197 0.0010 0.0118 -0.0058 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cl1A Si1 2.2977(14) Cl2A Si1 2.2992(11) Si1 C5 1.908(2) Si1 H1 1.4700 Si1 H2 1.4700 N1 C2 1.350(3) N1 C6 1.448(3) N1 C5 1.402(3) N3 C4 1.395(3) N3 C24 1.449(3) N3 C2 1.352(3) C2 C18 1.464(3) C4 C36 1.467(3) C4 C5 1.370(3) C6 C11 1.407(4) C6 C7 1.409(4) C7 C12 1.516(4) C7 C8 1.397(3) C8 C9 1.394(4) C9 C10 1.391(4) C10 C11 1.399(3) C11 C15 1.521(4) C12 C13 1.5436 C12 C113 1.5285 C12 C114 1.5626 C12 C14 1.5468 C15 C17 1.535(4) C15 C16 1.534(3) C18 C19 1.392(4) C18 C23 1.397(4) C19 C20 1.391(5) C20 C21 1.385(5) C21 C22 1.367(5) C22 C23 1.382(5) C24 C29 1.399(4) C24 C25 1.407(3) C25 C26 1.398(3) C25 C30 1.522(4) C26 C27 1.392(4) C27 C28 1.383(4) C28 C29 1.391(3) C29 C33 1.521(4) C30 C32 1.536(5) C30 C31 1.525(4) C33 C34 1.546(5) C33 C35 1.532(5) C36 C37 1.400(4) C36 C41 1.401(4) C37 C38 1.389(4) C38 C39 1.397(5) C39 C40 1.391(5) C40 C41 1.386(4) C8 H8 1.0900 C9 H9 1.0900 C10 H10 1.0900 C12 H12 1.0900 C13 H13A 1.1000 C13 H13B 1.1000 C13 H13C 1.1000 C14 H14A 1.1000 C14 H14B 1.1000 C14 H14C 1.1000 C15 H15 1.0900 C16 H16A 1.1000 C16 H16B 1.1000 C16 H16C 1.1000 C17 H17A 1.1000 C17 H17B 1.1000 C17 H17C 1.1000 C19 H19 1.0800 C20 H20 1.0900 C21 H21 1.0900 C22 H22 1.0900 C23 H23 1.0900 C26 H26 1.0900 C27 H27 1.0900 C28 H28 1.0900 C30 H30 1.0900 C31 H31A 1.1000 C31 H31B 1.1000 C31 H31C 1.1000 C32 H32A 1.1000 C32 H32B 1.1000 C32 H32C 1.1000 C33 H33 1.0900 C34 H34A 1.1000 C34 H34B 1.1000 C34 H34C 1.1000 C35 H35A 1.1000 C35 H35B 1.1000 C35 H35C 1.1000 C37 H37 1.0800 C38 H38 1.0800 C39 H39 1.0800 C40 H40 1.0900 C41 H41 1.0900 C113 H11A 1.1000 C113 H11B 1.1000 C113 H11C 1.1000 C114 H11D 1.1000 C114 H11E 1.1000 C114 H11F 1.1000 C80 C81 1.3781 C80 C85 1.3855 C80 C86 1.5038 C81 C82 1.3875 C82 C83 1.3854 C83 C84 1.3810 C84 C85 1.3833 C81 H81 1.0900 C82 H82 1.0900 C83 H83 1.0900 C84 H84 1.0900 C85 H85 1.0900 C86 H86A 1.0900 C86 H86B 1.0900 C86 H86C 1.0900 C90 C91 1.3860 C90 C95 1.3876 C90 C96 1.5245 C91 C92 1.4009 C92 C93 1.3948 C93 C94 1.4059 C94 C95 1.3912 C91 H91 0.9500 C92 H92 1.0900 C93 H93 1.0900 C94 H94 1.0900 C95 H95 1.0900 C96 H96A 1.0900 C96 H96B 1.0900 C96 H96C 1.0900 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle Cl1A Si1 Cl2A 174.08(5) Cl1A Si1 C5 91.42(8) Cl2A Si1 C5 91.98(8) Cl1A Si1 H1 94.00 Cl1A Si1 H2 83.00 Cl2A Si1 H1 89.00 Cl2A Si1 H2 91.00 C5 Si1 H1 118.00 C5 Si1 H2 118.00 H1 Si1 H2 123.00 C2 N1 C5 109.94(18) C2 N1 C6 124.57(19) C5 N1 C6 125.40(18) C2 N3 C4 109.01(18) C2 N3 C24 124.87(18) C4 N3 C24 124.53(19) N1 C2 N3 107.44(19) N1 C2 C18 127.6(2) N3 C2 C18 124.9(2) N3 C4 C5 107.7(2) C5 C4 C36 126.9(2) N3 C4 C36 125.3(2) Si1 C5 C4 124.55(18) Si1 C5 N1 129.02(16) N1 C5 C4 105.88(19) N1 C6 C11 118.7(2) N1 C6 C7 118.3(2) C7 C6 C11 123.0(2) C6 C7 C8 117.3(3) C6 C7 C12 123.3(2) C8 C7 C12 119.5(3) C7 C8 C9 121.2(3) C8 C9 C10 120.1(2) C9 C10 C11 121.2(3) C10 C11 C15 118.6(2) C6 C11 C10 117.3(3) C6 C11 C15 124.2(2) C13 C12 C14 108.42 C7 C12 C13 111.74 C7 C12 C14 112.87 C7 C12 C113 112.37 C7 C12 C114 102.01 C113 C12 C114 123.17 C11 C15 C16 110.9(2) C11 C15 C17 111.1(2) C16 C15 C17 110.4(2) C2 C18 C19 122.4(2) C2 C18 C23 118.6(2) C19 C18 C23 119.0(3) C18 C19 C20 119.8(3) C19 C20 C21 120.6(3) C20 C21 C22 119.6(3) C21 C22 C23 120.9(3) C18 C23 C22 120.1(3) N3 C24 C29 119.9(2) C25 C24 C29 123.1(2) N3 C24 C25 116.9(2) C24 C25 C26 116.9(2) C24 C25 C30 123.6(2) C26 C25 C30 119.4(2) C25 C26 C27 121.2(2) C26 C27 C28 120.0(2) C27 C28 C29 121.4(3) C24 C29 C28 117.4(2) C24 C29 C33 123.6(2) C28 C29 C33 119.0(3) C25 C30 C32 111.7(2) C25 C30 C31 111.2(2) C31 C30 C32 110.5(3) C34 C33 C35 109.0(3) C29 C33 C34 111.7(2) C29 C33 C35 111.1(3) C4 C36 C37 117.8(2) C4 C36 C41 123.6(2) C37 C36 C41 118.6(2) C36 C37 C38 121.7(3) C37 C38 C39 118.8(3) C38 C39 C40 120.1(3) C39 C40 C41 120.7(3) C36 C41 C40 120.0(2) C7 C8 H8 120.00 C9 C8 H8 119.00 C8 C9 H9 120.00 C10 C9 H9 120.00 C9 C10 H10 119.00 C11 C10 H10 120.00 C7 C12 H12 108.00 C13 C12 H12 108.00 C14 C12 H12 108.00 C113 C12 H12 130.00 C114 C12 H12 73.00 C12 C13 H13A 109.00 C12 C13 H13B 110.00 C12 C13 H13C 110.00 H13A C13 H13B 109.00 H13A C13 H13C 109.00 H13B C13 H13C 109.00 C12 C14 H14A 109.00 C12 C14 H14B 110.00 C12 C14 H14C 109.00 H14A C14 H14B 109.00 H14A C14 H14C 109.00 H14B C14 H14C 109.00 C11 C15 H15 108.00 C16 C15 H15 108.00 C17 C15 H15 108.00 C15 C16 H16A 109.00 C15 C16 H16B 109.00 C15 C16 H16C 109.00 H16A C16 H16B 110.00 H16A C16 H16C 109.00 H16B C16 H16C 110.00 C15 C17 H17A 110.00 C15 C17 H17B 109.00 C15 C17 H17C 109.00 H17A C17 H17B 110.00 H17A C17 H17C 110.00 H17B C17 H17C 109.00 C18 C19 H19 120.00 C20 C19 H19 120.00 C19 C20 H20 120.00 C21 C20 H20 119.00 C20 C21 H21 120.00 C22 C21 H21 121.00 C21 C22 H22 119.00 C23 C22 H22 120.00 C18 C23 H23 120.00 C22 C23 H23 120.00 C25 C26 H26 119.00 C27 C26 H26 119.00 C26 C27 H27 119.00 C28 C27 H27 121.00 C27 C28 H28 119.00 C29 C28 H28 120.00 C25 C30 H30 108.00 C31 C30 H30 108.00 C32 C30 H30 108.00 C30 C31 H31A 109.00 C30 C31 H31B 110.00 C30 C31 H31C 110.00 H31A C31 H31B 109.00 H31A C31 H31C 109.00 H31B C31 H31C 109.00 C30 C32 H32A 110.00 C30 C32 H32B 109.00 C30 C32 H32C 109.00 H32A C32 H32B 110.00 H32A C32 H32C 110.00 H32B C32 H32C 109.00 C29 C33 H33 108.00 C34 C33 H33 108.00 C35 C33 H33 108.00 C33 C34 H34A 109.00 C33 C34 H34B 109.00 C33 C34 H34C 110.00 H34A C34 H34B 109.00 H34A C34 H34C 110.00 H34B C34 H34C 110.00 C33 C35 H35A 109.00 C33 C35 H35B 109.00 C33 C35 H35C 109.00 H35A C35 H35B 110.00 H35A C35 H35C 110.00 H35B C35 H35C 109.00 C36 C37 H37 119.00 C38 C37 H37 119.00 C37 C38 H38 121.00 C39 C38 H38 120.00 C38 C39 H39 120.00 C40 C39 H39 120.00 C39 C40 H40 119.00 C41 C40 H40 120.00 C36 C41 H41 120.00 C40 C41 H41 120.00 C12 C113 H11A 109.00 C12 C113 H11B 110.00 C12 C113 H11C 110.00 H11A C113 H11B 109.00 H11A C113 H11C 109.00 H11B C113 H11C 109.00 C12 C114 H11D 109.00 C12 C114 H11E 109.00 C12 C114 H11F 110.00 H11D C114 H11E 109.00 H11D C114 H11F 109.00 H11E C114 H11F 109.00 C81 C80 C85 118.75 C81 C80 C86 119.89 C85 C80 C86 121.32 C80 C81 C82 120.92 C81 C82 C83 120.05 C82 C83 C84 119.08 C83 C84 C85 120.54 C80 C85 C84 120.59 C80 C81 H81 120.00 C82 C81 H81 120.00 C81 C82 H82 120.00 C83 C82 H82 120.00 C82 C83 H83 120.00 C84 C83 H83 120.00 C83 C84 H84 120.00 C85 C84 H84 120.00 C80 C85 H85 120.00 C84 C85 H85 120.00 C80 C86 H86A 109.00 C80 C86 H86B 109.00 C80 C86 H86C 109.00 H86A C86 H86B 109.00 H86A C86 H86C 109.00 H86B C86 H86C 109.00 C91 C90 C95 119.07 C91 C90 C96 119.88 C95 C90 C96 120.91 C90 C91 C92 119.74 C91 C92 C93 120.33 C92 C93 C94 118.38 C93 C94 C95 118.91 C90 C95 C94 121.74 C90 C91 H91 120.00 C92 C91 H91 120.00 C91 C92 H92 120.00 C93 C92 H92 120.00 C92 C93 H93 121.00 C94 C93 H93 121.00 C93 C94 H94 121.00 C95 C94 H94 121.00 C90 C95 H95 119.00 C94 C95 H95 119.00 C90 C96 H96A 109.00 C90 C96 H96B 109.00 C90 C96 H96C 109.00 H96A C96 H96B 109.00 H96A C96 H96C 109.00 H96B C96 H96C 109.00 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 Cl1A Si1 C5 N1 107.8(2) Cl1A Si1 C5 C4 -62.5(2) Cl2A Si1 C5 N1 -77.1(2) Cl2A Si1 C5 C4 112.7(2) C5 N1 C2 N3 0.0(3) C5 N1 C2 C18 -177.3(2) C6 N1 C2 N3 176.7(2) C6 N1 C2 C18 -0.6(4) C2 N1 C5 Si1 -171.24(19) C2 N1 C5 C4 0.4(3) C6 N1 C5 Si1 12.1(4) C6 N1 C5 C4 -176.3(2) C2 N1 C6 C7 109.2(3) C2 N1 C6 C11 -70.3(3) C5 N1 C6 C7 -74.6(3) C5 N1 C6 C11 105.9(3) C4 N3 C2 N1 -0.5(3) C4 N3 C2 C18 176.9(2) C24 N3 C2 N1 165.7(2) C24 N3 C2 C18 -16.9(4) C2 N3 C4 C5 0.7(3) C2 N3 C4 C36 -176.1(2) C24 N3 C4 C5 -165.5(2) C24 N3 C4 C36 17.7(4) C2 N3 C24 C25 -68.8(3) C2 N3 C24 C29 114.1(3) C4 N3 C24 C25 95.3(3) C4 N3 C24 C29 -81.9(3) N1 C2 C18 C19 -44.0(4) N1 C2 C18 C23 134.7(3) N3 C2 C18 C19 139.1(3) N3 C2 C18 C23 -42.1(4) N3 C4 C5 Si1 171.45(17) N3 C4 C5 N1 -0.7(3) C36 C4 C5 Si1 -11.8(4) C36 C4 C5 N1 176.1(2) N3 C4 C36 C37 129.0(3) N3 C4 C36 C41 -51.9(4) C5 C4 C36 C37 -47.2(4) C5 C4 C36 C41 131.9(3) N1 C6 C7 C8 -179.9(2) N1 C6 C7 C12 -0.5(3) C11 C6 C7 C8 -0.5(3) C11 C6 C7 C12 178.9(2) N1 C6 C11 C10 179.8(2) N1 C6 C11 C15 0.2(3) C7 C6 C11 C10 0.4(3) C7 C6 C11 C15 -179.2(2) C6 C7 C8 C9 0.0(4) C12 C7 C8 C9 -179.4(2) C6 C7 C12 C13 -96.47 C6 C7 C12 C14 141.03 C8 C7 C12 C13 82.87 C8 C7 C12 C14 -39.63 C7 C8 C9 C10 0.4(4) C8 C9 C10 C11 -0.5(4) C9 C10 C11 C6 0.1(3) C9 C10 C11 C15 179.7(2) C6 C11 C15 C16 -116.2(2) C6 C11 C15 C17 120.5(2) C10 C11 C15 C16 64.2(3) C10 C11 C15 C17 -59.1(3) C2 C18 C19 C20 179.5(3) C23 C18 C19 C20 0.8(4) C2 C18 C23 C22 -179.9(2) C19 C18 C23 C22 -1.1(4) C18 C19 C20 C21 0.0(5) C19 C20 C21 C22 -0.4(5) C20 C21 C22 C23 0.0(5) C21 C22 C23 C18 0.8(5) N3 C24 C25 C26 -177.4(2) N3 C24 C25 C30 1.7(3) C29 C24 C25 C26 -0.4(4) C29 C24 C25 C30 178.7(2) N3 C24 C29 C28 177.4(2) N3 C24 C29 C33 -2.6(4) C25 C24 C29 C28 0.5(4) C25 C24 C29 C33 -179.5(3) C24 C25 C26 C27 0.6(4) C30 C25 C26 C27 -178.6(2) C24 C25 C30 C31 124.3(3) C24 C25 C30 C32 -111.8(3) C26 C25 C30 C31 -56.6(3) C26 C25 C30 C32 67.3(3) C25 C26 C27 C28 -0.9(4) C26 C27 C28 C29 1.0(4) C27 C28 C29 C24 -0.8(4) C27 C28 C29 C33 179.3(3) C24 C29 C33 C34 -120.8(3) C24 C29 C33 C35 117.2(3) C28 C29 C33 C34 59.2(4) C28 C29 C33 C35 -62.8(3) C4 C36 C37 C38 178.0(3) C41 C36 C37 C38 -1.2(5) C4 C36 C41 C40 -177.7(3) C37 C36 C41 C40 1.5(5) C36 C37 C38 C39 -1.3(6) C37 C38 C39 C40 3.6(6) C38 C39 C40 C41 -3.3(6) C39 C40 C41 C36 0.8(5) C85 C80 C81 C82 -0.85 C86 C80 C81 C82 -178.64 C81 C80 C85 C84 -1.11 C86 C80 C85 C84 176.64 C80 C81 C82 C83 2.99 C81 C82 C83 C84 -3.12 C82 C83 C84 C85 1.18 C83 C84 C85 C80 0.95 # Attachment '- Compound-2.cif' data_SICL2H2LIG2 _database_code_depnum_ccdc_archive 'CCDC 883982' #TrackingRef '- Compound-2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C54 H74 Cl2 N4 Si, C6 H14' _chemical_formula_sum 'C60 H88 Cl2 N4 Si' _chemical_formula_weight 964.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0192 0.0096 'Invariom modelling (Acta Cryst. A61, 314--320)' H H 0.0000 0.0000 'Invariom modelling (Acta Cryst. A61, 314--320)' N N 0.0330 0.0189 'Invariom modelling (Acta Cryst. A61, 314--320)' Si Si 0.2541 0.3302 'Invariom modelling (Acta Cryst. A61, 314--320)' Cl Cl 0.3656 0.7105 'Invariom modelling (Acta Cryst. A61, 314--320)' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 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 12.9849(3) _cell_length_b 20.5346(4) _cell_length_c 21.2339(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5661.8(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colouless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.131 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2096 _exptl_absorpt_coefficient_mu 1.526 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5483 _exptl_absorpt_correction_T_max 0.7533 _exptl_absorpt_process_details ; SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008) ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'INCOATEC multilayer optics' _diffrn_measurement_device_type 'Bruker SMART 6000' _diffrn_measurement_method '\w and \f scans' _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 126973 _diffrn_reflns_av_R_equivalents 0.0435 _diffrn_reflns_av_sigmaI/netI 0.0168 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.99 _diffrn_reflns_theta_max 70.06 _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 70.06 _diffrn_measured_fraction_theta_full 0.991 _reflns_number_total 10640 _reflns_number_gt 10548 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Apex2 (Bruker AXS, 2008)' _computing_cell_refinement 'Apex2 (Bruker AXS, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_refinement_gui 'shelXle (Huebschle et al, 2011)' _computing_aspherical_atom_model 'Invariomtool (Huebschle et al, 2007)' _computing_structure_refinement 'XD (Koritsanszky et al, 2003)' _computing_molecular_graphics 'MolecoolQt (Huebschle et al, 2011)' _computing_publication_material 'PLATON (Spek, 2003)' _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 F _refine_ls_matrix_type full _refine_ls_number_restraints 0 _refine_ls_R_factor_gt 0.0309 _refine_ls_R_factor_all 0.0313 _refine_ls_wR_factor_ref 0.0410 _refine_ls_hydrogen_treatment ? _refine_ls_number_reflns 10476 _refine_ls_number_parameters 612 _refine_ls_goodness_of_fit_ref 3.9050 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc w1 = 1/[s^2^(Fo)] ; _refine_ls_shift/su_max 0.0000 _refine_ls_extinction_method none _refine_diff_density_max 0.399 _refine_diff_density_min -0.167 _refine_diff_density_rms 0.050 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.114(9) loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Cl1 Cl Uani 0.25288(3) 0.49154(2) 0.30724(2) 1.000 0.0229(1) Cl2 Cl Uani 0.25436(3) 0.48859(2) 0.09195(2) 1.000 0.0234(1) Si1 Si Uani 0.25247(3) 0.49009(2) 0.19954(2) 1.000 0.0165(1) N1 N Uani 0.36263(9) 0.35841(6) 0.18692(6) 1.000 0.0182(4) N3 N Uani 0.20836(9) 0.34434(6) 0.22072(6) 1.000 0.0190(4) N31 N Uani 0.14250(9) 0.62019(6) 0.17775(6) 1.000 0.0196(4) N33 N Uani 0.29673(9) 0.63719(6) 0.21024(6) 1.000 0.0197(4) C2 C Uani 0.27479(10) 0.39131(7) 0.20136(6) 1.000 0.0170(4) C4 C Uani 0.25477(13) 0.28333(7) 0.21947(8) 1.000 0.0276(5) C5 C Uani 0.35200(12) 0.29233(7) 0.19865(8) 1.000 0.0269(5) C6 C Uani 0.46082(11) 0.38311(7) 0.16622(7) 1.000 0.0191(4) C7 C Uani 0.53093(11) 0.40270(7) 0.21282(7) 1.000 0.0212(4) C8 C Uani 0.63050(12) 0.41851(8) 0.19300(8) 1.000 0.0268(5) C9 C Uani 0.65872(12) 0.41410(8) 0.13044(8) 1.000 0.0292(5) C10 C Uani 0.58702(12) 0.39475(8) 0.08530(8) 1.000 0.0272(5) C11 C Uani 0.48629(12) 0.37907(7) 0.10231(7) 1.000 0.0227(5) C12 C Uani 0.50167(12) 0.40473(7) 0.28190(7) 1.000 0.0232(5) C13 C Uani 0.54870(15) 0.34656(8) 0.31712(8) 1.000 0.0347(6) C14 C Uani 0.53232(14) 0.46907(8) 0.31220(8) 1.000 0.0313(5) C15 C Uani 0.41063(13) 0.35615(9) 0.05220(8) 1.000 0.0294(5) C16 C Uani 0.41790(14) 0.39656(11) -0.00805(8) 1.000 0.0433(7) C17 C Uani 0.42763(17) 0.28386(11) 0.03721(10) 1.000 0.0520(7) C18 C Uani 0.10252(11) 0.35092(7) 0.23997(7) 1.000 0.0195(4) C19 C Uani 0.07859(11) 0.34398(7) 0.30403(7) 1.000 0.0221(4) C20 C Uani -0.02550(13) 0.34476(8) 0.32048(8) 1.000 0.0263(5) C21 C Uani -0.10152(12) 0.35226(8) 0.27498(8) 1.000 0.0287(5) C22 C Uani -0.07550(12) 0.35904(8) 0.21220(8) 1.000 0.0267(5) C23 C Uani 0.02709(11) 0.35835(7) 0.19281(7) 1.000 0.0216(4) C24 C Uani 0.05637(12) 0.36350(8) 0.12378(8) 1.000 0.0261(5) C25 C Uani 0.0784(2) 0.29595(10) 0.09527(9) 1.000 0.0523(8) C26 C Uani -0.02264(16) 0.39892(11) 0.08429(9) 1.000 0.0481(7) C27 C Uani 0.16009(13) 0.33397(8) 0.35452(8) 1.000 0.0298(5) C28 C Uani 0.16476(17) 0.26180(11) 0.37469(10) 1.000 0.0504(7) C29 C Uani 0.14140(15) 0.37727(11) 0.41232(8) 1.000 0.0423(7) C32 C Uani 0.22917(10) 0.58878(6) 0.19648(6) 1.000 0.0169(4) C34 C Uani 0.25311(12) 0.69775(7) 0.19971(8) 1.000 0.0288(5) C35 C Uani 0.15549(13) 0.68684(7) 0.17977(8) 1.000 0.0281(5) C36 C Uani 0.04333(11) 0.59367(7) 0.16175(7) 1.000 0.0197(4) C37 C Uani -0.02347(11) 0.57739(7) 0.21143(7) 1.000 0.0225(4) C38 C Uani -0.12378(11) 0.55926(8) 0.19569(8) 1.000 0.0275(5) C39 C Uani -0.15645(12) 0.55831(9) 0.13367(8) 1.000 0.0310(5) C40 C Uani -0.08845(12) 0.57433(8) 0.08551(8) 1.000 0.0301(5) C41 C Uani 0.01314(12) 0.59189(8) 0.09828(7) 1.000 0.0247(5) C42 C Uani 0.00960(12) 0.58227(8) 0.27982(7) 1.000 0.0257(5) C43 C Uani -0.03142(17) 0.64565(9) 0.30890(9) 1.000 0.0430(7) C44 C Uani -0.02354(15) 0.52331(9) 0.31837(8) 1.000 0.0353(6) C45 C Uani 0.08443(12) 0.60980(9) 0.04389(8) 1.000 0.0292(5) C46 C Uani 0.05709(14) 0.67692(10) 0.01801(9) 1.000 0.0412(6) C47 C Uani 0.08028(14) 0.55941(10) -0.00958(8) 1.000 0.0373(6) C48 C Uani 0.40205(11) 0.63178(7) 0.23124(7) 1.000 0.0197(4) C49 C Uani 0.47873(12) 0.62466(7) 0.18520(7) 1.000 0.0225(4) C50 C Uani 0.58112(12) 0.62453(8) 0.20561(8) 1.000 0.0259(5) C51 C Uani 0.60538(12) 0.63137(7) 0.26886(8) 1.000 0.0265(5) C52 C Uani 0.52756(12) 0.63905(7) 0.31332(8) 1.000 0.0251(5) C53 C Uani 0.42372(11) 0.63986(7) 0.29550(7) 1.000 0.0217(4) C54 C Uani 0.45422(13) 0.61952(8) 0.11556(7) 1.000 0.0262(5) C55 C Uani 0.50732(14) 0.56091(8) 0.08534(8) 1.000 0.0346(6) C56 C Uani 0.48360(18) 0.68287(9) 0.08201(9) 1.000 0.0456(7) C57 C Uani 0.34072(12) 0.65038(8) 0.34474(8) 1.000 0.0271(5) C58 C Uani 0.36453(15) 0.61408(10) 0.40641(9) 1.000 0.0396(6) C59 C Uani 0.32560(16) 0.72324(9) 0.35797(10) 1.000 0.0435(7) C60 C Uani 0.75910(16) 0.31856(10) 0.44761(9) 1.000 0.0457(7) C61 C Uani 0.79566(14) 0.38448(10) 0.46804(9) 1.000 0.0393(6) C62 C Uani 0.74796(14) 0.43982(9) 0.43119(8) 1.000 0.0359(5) C63 C Uani 0.77239(14) 0.50787(9) 0.45488(8) 1.000 0.0384(6) C64 C Uani 0.72019(15) 0.56124(10) 0.41922(9) 1.000 0.0427(7) C65 C Uani 0.74683(16) 0.63038(10) 0.43968(9) 1.000 0.0478(7) H1 H Uiso 0.3642(14) 0.4983(8) 0.1994(7) 1.000 0.019(4) H2 H Uiso 0.1399(15) 0.4798(9) 0.1997(8) 1.000 0.027(5) H4 H Uiso 0.22032 0.23761 0.23276 1.000 0.0331(4) H5 H Uiso 0.40989 0.25525 0.19260 1.000 0.0323(4) H8 H Uiso 0.68709 0.43427 0.22736 1.000 0.0321(4) H9 H Uiso 0.73680 0.42589 0.11628 1.000 0.0350(4) H10 H Uiso 0.61011 0.39189 0.03627 1.000 0.0326(4) H12 H Uiso 0.41791 0.40053 0.28494 1.000 0.0278(4) H13A H Uiso 0.52241 0.30102 0.29547 1.000 0.0520(6) H13B H Uiso 0.52472 0.34797 0.36661 1.000 0.0520(6) H13C H Uiso 0.63292 0.34932 0.31448 1.000 0.0520(6) H14A H Uiso 0.61641 0.47385 0.31145 1.000 0.0469(6) H14B H Uiso 0.50522 0.47005 0.36110 1.000 0.0469(6) H14C H Uiso 0.49764 0.50953 0.28601 1.000 0.0469(6) H15 H Uiso 0.33286 0.36142 0.07120 1.000 0.0353(4) H16A H Uiso 0.49355 0.38912 -0.02984 1.000 0.0650(7) H16B H Uiso 0.40847 0.44824 0.00361 1.000 0.0650(7) H16C H Uiso 0.35720 0.38165 -0.04093 1.000 0.0650(7) H17A H Uiso 0.37089 0.26764 0.00233 1.000 0.0780(8) H17B H Uiso 0.41862 0.25505 0.08034 1.000 0.0780(8) H17C H Uiso 0.50560 0.27680 0.01860 1.000 0.0780(8) H20 H Uiso -0.04771 0.33945 0.36947 1.000 0.0316(4) H21 H Uiso -0.18188 0.35311 0.28894 1.000 0.0344(4) H22 H Uiso -0.13606 0.36478 0.17744 1.000 0.0320(4) H24 H Uiso 0.12772 0.39161 0.12126 1.000 0.0313(4) H25A H Uiso 0.10672 0.30169 0.04693 1.000 0.0785(8) H25B H Uiso 0.00760 0.26686 0.09525 1.000 0.0785(8) H25C H Uiso 0.13726 0.27135 0.12366 1.000 0.0785(8) H26A H Uiso 0.00700 0.40509 0.03630 1.000 0.0722(8) H26B H Uiso -0.03865 0.44673 0.10508 1.000 0.0722(8) H26C H Uiso -0.09377 0.37018 0.08274 1.000 0.0722(8) H27 H Uiso 0.23493 0.34708 0.33466 1.000 0.0358(4) H28A H Uiso 0.18085 0.23149 0.33333 1.000 0.0756(8) H28B H Uiso 0.09049 0.24745 0.39498 1.000 0.0756(8) H28C H Uiso 0.22581 0.25507 0.40977 1.000 0.0756(8) H29A H Uiso 0.13807 0.42835 0.39740 1.000 0.0635(7) H29B H Uiso 0.20444 0.37079 0.44610 1.000 0.0635(7) H29C H Uiso 0.06814 0.36371 0.43439 1.000 0.0635(7) H34 H Uiso 0.28912 0.74459 0.20583 1.000 0.0345(4) H35 H Uiso 0.09917 0.72331 0.16773 1.000 0.0337(4) H38 H Uiso -0.17747 0.54552 0.23251 1.000 0.0330(4) H39 H Uiso -0.23522 0.54518 0.12234 1.000 0.0372(4) H40 H Uiso -0.11493 0.57316 0.03706 1.000 0.0361(4) H42 H Uiso 0.09369 0.58434 0.28078 1.000 0.0309(4) H43A H Uiso -0.00347 0.68746 0.28170 1.000 0.0645(7) H43B H Uiso -0.00477 0.64946 0.35776 1.000 0.0645(7) H43C H Uiso -0.11585 0.64490 0.30826 1.000 0.0645(7) H44A H Uiso -0.10786 0.52142 0.32050 1.000 0.0530(6) H44B H Uiso 0.00747 0.52750 0.36623 1.000 0.0530(6) H44C H Uiso 0.00573 0.47870 0.29633 1.000 0.0530(6) H45 H Uiso 0.16332 0.61149 0.06177 1.000 0.0351(4) H46A H Uiso 0.10769 0.68885 -0.02169 1.000 0.0618(7) H46B H Uiso 0.06693 0.71351 0.05514 1.000 0.0618(7) H46C H Uiso -0.02327 0.67726 0.00213 1.000 0.0618(7) H47A H Uiso 0.00416 0.56090 -0.03190 1.000 0.0559(6) H47B H Uiso 0.09412 0.51070 0.00983 1.000 0.0559(6) H47C H Uiso 0.13972 0.57088 -0.04454 1.000 0.0559(6) H50 H Uiso 0.64287 0.61910 0.17160 1.000 0.0310(4) H51 H Uiso 0.68529 0.63077 0.28376 1.000 0.0318(4) H52 H Uiso 0.54801 0.64452 0.36258 1.000 0.0302(4) H54 H Uiso 0.37108 0.61295 0.11063 1.000 0.0315(4) H55A H Uiso 0.48039 0.55549 0.03667 1.000 0.0519(6) H55B H Uiso 0.48814 0.51688 0.11210 1.000 0.0519(6) H55C H Uiso 0.59095 0.56832 0.08581 1.000 0.0519(6) H56A H Uiso 0.46701 0.67865 0.03154 1.000 0.0684(8) H56B H Uiso 0.56625 0.69174 0.08818 1.000 0.0684(8) H56C H Uiso 0.44029 0.72373 0.10211 1.000 0.0684(8) H57 H Uiso 0.26838 0.63124 0.32604 1.000 0.0326(4) H58A H Uiso 0.37900 0.56256 0.39614 1.000 0.0594(6) H58B H Uiso 0.29867 0.61834 0.43847 1.000 0.0594(6) H58C H Uiso 0.43286 0.63556 0.42853 1.000 0.0594(6) H59A H Uiso 0.30446 0.74805 0.31411 1.000 0.0652(7) H59B H Uiso 0.39771 0.74402 0.37581 1.000 0.0652(7) H59C H Uiso 0.26425 0.73000 0.39285 1.000 0.0652(7) H60A H Uiso 0.67527 0.31561 0.45316 1.000 0.0685(7) H60B H Uiso 0.79600 0.28118 0.47678 1.000 0.0685(7) H60C H Uiso 0.77988 0.31083 0.39812 1.000 0.0685(7) H61A H Uiso 0.87942 0.38663 0.46302 1.000 0.0472(5) H61B H Uiso 0.77777 0.39076 0.51800 1.000 0.0472(5) H62A H Uiso 0.66434 0.43346 0.43186 1.000 0.0430(5) H62B H Uiso 0.77357 0.43588 0.38226 1.000 0.0430(5) H63A H Uiso 0.75046 0.51111 0.50451 1.000 0.0461(5) H63B H Uiso 0.85570 0.51514 0.45200 1.000 0.0461(5) H64A H Uiso 0.63694 0.55475 0.42395 1.000 0.0513(6) H64B H Uiso 0.73880 0.55581 0.36926 1.000 0.0513(6) H65A H Uiso 0.83040 0.63720 0.43629 1.000 0.0717(7) H65B H Uiso 0.72172 0.63827 0.48839 1.000 0.0717(7) H65C H Uiso 0.70856 0.66518 0.40828 1.000 0.0717(7) 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 Cl1 0.0240(2) 0.0218(2) 0.0229(2) 0.0020(1) -0.0003(1) 0.0001(2) Cl2 0.0236(2) 0.0240(2) 0.0225(2) 0.0020(1) -0.0006(1) -0.0003(2) Si1 0.0122(2) 0.0154(2) 0.0221(2) 0.0022(1) -0.0004(2) -0.0007(1) N1 0.0129(6) 0.0170(6) 0.0248(7) -0.0002(4) 0.0025(5) 0.0005(5) N3 0.0145(6) 0.0160(6) 0.0266(7) 0.0007(4) 0.0021(5) -0.0014(5) N31 0.0132(6) 0.0190(6) 0.0265(7) 0.0043(5) -0.0031(5) -0.0001(5) N33 0.0156(6) 0.0167(6) 0.0269(7) 0.0030(4) -0.0034(5) -0.0015(5) C2 0.0136(7) 0.0165(7) 0.0208(7) 0.0005(5) 0.0014(5) -0.0005(5) C4 0.0209(8) 0.0135(7) 0.0485(10) 0.0002(6) 0.0069(7) -0.0008(6) C5 0.0200(8) 0.0151(7) 0.0455(10) -0.0018(6) 0.0057(7) 0.0009(6) C6 0.0135(7) 0.0189(7) 0.0249(8) 0.0000(5) 0.0010(5) 0.0004(6) C7 0.0155(7) 0.0228(7) 0.0253(8) 0.0026(5) -0.0013(6) 0.0007(6) C8 0.0154(7) 0.0318(8) 0.0331(9) 0.0045(6) -0.0036(6) -0.0040(6) C9 0.0132(7) 0.0379(9) 0.0364(10) 0.0063(7) 0.0034(6) -0.0019(7) C10 0.0173(8) 0.0355(9) 0.0287(9) 0.0031(6) 0.0054(6) 0.0025(7) C11 0.0168(8) 0.0258(8) 0.0255(8) 0.0000(6) 0.0014(6) 0.0018(6) C12 0.0203(8) 0.0227(8) 0.0266(8) 0.0011(6) -0.0027(6) 0.0010(6) C13 0.0437(11) 0.0276(9) 0.0327(10) 0.0071(7) -0.0034(8) 0.0028(8) C14 0.0348(9) 0.0265(8) 0.0325(10) -0.0033(6) -0.0064(7) -0.0017(7) C15 0.0210(8) 0.0395(10) 0.0276(9) -0.0072(7) -0.0002(6) 0.0031(7) C16 0.0298(10) 0.0740(14) 0.0262(10) -0.0012(8) -0.0001(7) 0.0026(9) C17 0.0529(13) 0.0493(12) 0.0538(13) -0.0258(9) -0.0086(10) 0.0066(10) C18 0.0150(7) 0.0167(7) 0.0267(8) 0.0008(5) 0.0017(6) -0.0015(5) C19 0.0181(7) 0.0227(7) 0.0256(8) 0.0034(6) 0.0026(6) -0.0043(6) C20 0.0191(8) 0.0294(8) 0.0304(9) 0.0015(6) 0.0068(6) -0.0049(6) C21 0.0146(8) 0.0312(9) 0.0402(10) 0.0021(7) 0.0057(7) -0.0019(6) C22 0.0163(8) 0.0295(8) 0.0342(10) 0.0019(6) -0.0029(6) -0.0024(6) C23 0.0171(7) 0.0199(7) 0.0277(8) 0.0001(6) 0.0001(6) -0.0023(6) C24 0.0232(8) 0.0282(8) 0.0269(8) 0.0004(6) -0.0012(6) -0.0060(7) C25 0.0880(17) 0.0367(11) 0.0323(11) -0.0073(8) 0.0018(10) -0.0028(11) C26 0.0427(11) 0.0651(14) 0.0365(12) 0.0130(9) -0.0033(9) 0.0075(10) C27 0.0232(9) 0.0370(9) 0.0293(9) 0.0094(7) 0.0000(7) -0.0056(7) C28 0.0475(13) 0.0503(12) 0.0533(13) 0.0247(10) -0.0068(10) 0.0010(10) C29 0.0400(11) 0.0623(13) 0.0247(10) 0.0049(8) 0.0014(8) -0.0149(9) C32 0.0126(6) 0.0149(7) 0.0232(7) 0.0027(5) -0.0019(5) -0.0004(5) C34 0.0213(8) 0.0156(7) 0.0495(10) 0.0050(6) -0.0099(8) -0.0022(6) C35 0.0203(8) 0.0177(7) 0.0464(10) 0.0060(6) -0.0098(7) 0.0016(6) C36 0.0136(7) 0.0201(7) 0.0254(8) 0.0014(5) -0.0015(6) 0.0005(6) C37 0.0164(7) 0.0229(7) 0.0281(9) 0.0012(5) 0.0008(6) 0.0008(6) C38 0.0152(7) 0.0337(8) 0.0337(9) 0.0004(7) 0.0042(7) -0.0010(6) C39 0.0134(7) 0.0407(9) 0.0388(11) -0.0037(7) -0.0003(7) -0.0041(7) C40 0.0165(8) 0.0424(10) 0.0313(9) -0.0014(7) -0.0055(6) 0.0003(7) C41 0.0160(8) 0.0321(8) 0.0260(9) 0.0025(6) -0.0032(6) 0.0009(6) C42 0.0229(8) 0.0271(8) 0.0272(9) 0.0009(6) 0.0022(6) 0.0025(7) C43 0.0602(13) 0.0325(10) 0.0362(11) -0.0072(8) -0.0030(9) 0.0111(9) C44 0.0355(10) 0.0356(9) 0.0348(10) 0.0086(7) 0.0048(7) 0.0012(8) C45 0.0192(8) 0.0402(10) 0.0283(9) 0.0080(7) -0.0032(6) 0.0007(7) C46 0.0342(10) 0.0454(11) 0.0440(11) 0.0164(8) -0.0007(8) 0.0027(8) C47 0.0277(9) 0.0558(11) 0.0284(10) -0.0021(8) -0.0015(7) 0.0021(8) C48 0.0164(7) 0.0157(7) 0.0269(8) 0.0023(5) -0.0026(6) -0.0027(5) C49 0.0172(7) 0.0209(7) 0.0293(9) 0.0022(6) 0.0001(6) -0.0027(6) C50 0.0164(7) 0.0257(8) 0.0355(9) 0.0022(6) -0.0002(6) -0.0016(6) C51 0.0145(8) 0.0244(8) 0.0405(10) 0.0043(6) -0.0051(6) -0.0024(6) C52 0.0215(8) 0.0245(8) 0.0294(9) 0.0030(6) -0.0071(6) -0.0030(6) C53 0.0167(7) 0.0186(7) 0.0299(9) 0.0018(6) -0.0027(6) -0.0034(6) C54 0.0242(8) 0.0244(8) 0.0301(9) 0.0030(6) -0.0004(6) -0.0026(7) C55 0.0343(10) 0.0324(9) 0.0371(10) -0.0019(7) 0.0056(8) -0.0013(8) C56 0.0755(15) 0.0284(9) 0.0329(10) 0.0071(7) -0.0040(9) -0.0066(10) C57 0.0214(8) 0.0316(9) 0.0284(9) -0.0051(6) -0.0008(6) -0.0031(7) C58 0.0363(10) 0.0525(12) 0.0300(10) 0.0004(8) 0.0004(8) -0.0064(9) C59 0.0442(12) 0.0356(10) 0.0506(12) -0.0124(8) 0.0039(9) 0.0050(9) C60 0.0388(11) 0.0520(11) 0.0462(12) 0.0024(8) 0.0019(9) 0.0069(10) C61 0.0305(10) 0.0525(11) 0.0349(10) -0.0048(8) 0.0012(7) 0.0101(9) C62 0.0306(9) 0.0503(10) 0.0267(9) 0.0017(7) -0.0038(7) -0.0053(9) C63 0.0308(10) 0.0546(11) 0.0299(10) -0.0044(7) -0.0024(7) 0.0031(8) C64 0.0367(11) 0.0465(11) 0.0449(12) -0.0012(8) -0.0042(8) -0.0019(8) C65 0.0396(11) 0.0546(12) 0.0492(12) -0.0007(8) -0.0182(10) 0.0031(10) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cl1 Si1 2.2871(5) Cl2 Si1 2.2850(5) Si1 C2 2.0494(15) Si1 C32 2.0500(13) Si1 H2 1.477(19) Si1 H1 1.461(18) N1 C6 1.4409(19) N1 C2 1.3607(18) N1 C5 1.3865(19) N3 C4 1.3905(19) N3 C18 1.4402(19) N3 C2 1.3577(18) N31 C36 1.4388(19) N31 C32 1.3567(18) N31 C35 1.3797(19) N33 C48 1.4427(19) N33 C32 1.3576(17) N33 C34 1.3847(19) C4 C5 1.350(2) C6 C7 1.404(2) C6 C11 1.399(2) C7 C8 1.398(2) C7 C12 1.516(2) C8 C9 1.381(2) C9 C10 1.394(2) C10 C11 1.395(2) C11 C15 1.523(2) C12 C13 1.536(2) C12 C14 1.523(2) C15 C16 1.528(3) C15 C17 1.534(3) C18 C23 1.409(2) C18 C19 1.403(2) C19 C20 1.396(2) C19 C27 1.520(2) C20 C21 1.390(2) C21 C22 1.382(2) C22 C23 1.394(2) C23 C24 1.518(2) C24 C25 1.540(3) C24 C26 1.512(3) C27 C29 1.535(3) C27 C28 1.544(3) C34 C35 1.355(2) C36 C41 1.404(2) C36 C37 1.406(2) C37 C42 1.518(2) C37 C38 1.395(2) C38 C39 1.384(2) C39 C40 1.391(2) C40 C41 1.394(2) C41 C45 1.525(2) C42 C43 1.536(2) C42 C44 1.524(2) C45 C46 1.526(3) C45 C47 1.537(3) C48 C53 1.403(2) C48 C49 1.403(2) C49 C50 1.398(2) C49 C54 1.516(2) C50 C51 1.387(2) C51 C52 1.392(2) C52 C53 1.401(2) C53 C57 1.517(2) C54 C55 1.528(2) C54 C56 1.531(2) C57 C59 1.535(2) C57 C58 1.538(3) C4 H4 1.0800 C5 H5 1.0800 C8 H8 1.0800 C9 H9 1.0800 C10 H10 1.0800 C12 H12 1.0900 C13 H13A 1.1000 C13 H13B 1.1000 C13 H13C 1.1000 C14 H14A 1.1000 C14 H14B 1.1000 C14 H14C 1.1000 C15 H15 1.0900 C16 H16A 1.1000 C16 H16B 1.1000 C16 H16C 1.1000 C17 H17A 1.1000 C17 H17B 1.1000 C17 H17C 1.1000 C20 H20 1.0800 C21 H21 1.0800 C22 H22 1.0800 C24 H24 1.0900 C25 H25A 1.1000 C25 H25B 1.1000 C25 H25C 1.1000 C26 H26A 1.1000 C26 H26B 1.1000 C26 H26C 1.1000 C27 H27 1.0900 C28 H28A 1.1000 C28 H28B 1.1000 C28 H28C 1.1000 C29 H29A 1.1000 C29 H29B 1.1000 C29 H29C 1.1000 C34 H34 1.0800 C35 H35 1.0800 C38 H38 1.0800 C39 H39 1.0800 C40 H40 1.0800 C42 H42 1.0900 C43 H43A 1.1000 C43 H43B 1.1000 C43 H43C 1.1000 C44 H44A 1.1000 C44 H44B 1.1000 C44 H44C 1.1000 C45 H45 1.0900 C46 H46A 1.1000 C46 H46B 1.1000 C46 H46C 1.1000 C47 H47A 1.1000 C47 H47B 1.1000 C47 H47C 1.1000 C50 H50 1.0800 C51 H51 1.0800 C52 H52 1.0800 C54 H54 1.0900 C55 H55A 1.1000 C55 H55B 1.1000 C55 H55C 1.1000 C56 H56A 1.1000 C56 H56B 1.1000 C56 H56C 1.1000 C57 H57 1.0900 C58 H58A 1.1000 C58 H58B 1.1000 C58 H58C 1.1000 C59 H59A 1.1000 C59 H59B 1.1000 C59 H59C 1.1000 C60 C61 1.499(3) C61 C62 1.512(3) C62 C63 1.519(3) C63 C64 1.495(3) C64 C65 1.525(3) C60 H60A 1.1000 C60 H60B 1.1000 C60 H60C 1.1000 C61 H61A 1.0900 C61 H61B 1.0900 C62 H62A 1.0900 C62 H62B 1.0900 C63 H63A 1.0900 C63 H63B 1.0900 C64 H64A 1.0900 C64 H64B 1.0900 C65 H65A 1.1000 C65 H65B 1.1000 C65 H65C 1.1000 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle Cl1 Si1 Cl2 179.25(2) Cl1 Si1 C2 89.64(4) Cl1 Si1 C32 91.10(4) Cl2 Si1 C2 90.23(4) Cl2 Si1 C32 89.04(4) C2 Si1 C32 179.18(5) Cl1 Si1 H1 89.9(6) Cl1 Si1 H2 90.1(7) Cl2 Si1 H1 89.4(6) Cl2 Si1 H2 90.6(7) C2 Si1 H1 88.5(6) C2 Si1 H2 89.9(7) C32 Si1 H1 91.9(6) C32 Si1 H2 89.7(7) H1 Si1 H2 178.4(10) C2 N1 C5 111.22(12) C2 N1 C6 129.47(12) C5 N1 C6 119.17(12) C2 N3 C4 111.04(12) C2 N3 C18 128.72(12) C4 N3 C18 120.23(12) C32 N31 C35 111.17(12) C35 N31 C36 119.49(12) C32 N31 C36 129.17(12) C34 N33 C48 120.45(12) C32 N33 C48 128.51(12) C32 N33 C34 111.01(12) Si1 C2 N1 127.28(10) Si1 C2 N3 128.24(10) N1 C2 N3 104.36(12) N3 C4 C5 106.75(13) N1 C5 C4 106.61(13) N1 C6 C11 118.96(13) C7 C6 C11 123.19(13) N1 C6 C7 117.38(13) C6 C7 C12 121.84(13) C8 C7 C12 121.12(13) C6 C7 C8 117.02(14) C7 C8 C9 121.32(15) C8 C9 C10 120.19(15) C9 C10 C11 120.94(15) C6 C11 C15 122.92(14) C6 C11 C10 117.33(14) C10 C11 C15 119.70(14) C7 C12 C14 111.55(12) C7 C12 C13 110.50(12) C13 C12 C14 111.42(13) C11 C15 C17 110.56(15) C11 C15 C16 112.17(14) C16 C15 C17 110.05(15) C19 C18 C23 123.11(13) N3 C18 C19 118.50(13) N3 C18 C23 118.15(13) C20 C19 C27 119.93(14) C18 C19 C27 122.92(13) C18 C19 C20 117.13(14) C19 C20 C21 121.00(15) C20 C21 C22 120.53(15) C21 C22 C23 121.15(15) C18 C23 C22 117.09(14) C18 C23 C24 121.31(13) C22 C23 C24 121.58(14) C23 C24 C25 111.30(14) C25 C24 C26 109.96(15) C23 C24 C26 113.53(14) C19 C27 C28 110.66(14) C19 C27 C29 112.05(14) C28 C27 C29 109.91(15) Si1 C32 N31 126.99(10) Si1 C32 N33 128.44(10) N31 C32 N33 104.54(11) N33 C34 C35 106.54(13) N31 C35 C34 106.74(13) N31 C36 C41 119.10(13) N31 C36 C37 117.71(13) C37 C36 C41 122.80(13) C36 C37 C42 121.85(13) C36 C37 C38 117.36(14) C38 C37 C42 120.73(14) C37 C38 C39 121.19(15) C38 C39 C40 120.13(15) C39 C40 C41 121.26(15) C36 C41 C40 117.23(14) C36 C41 C45 123.45(14) C40 C41 C45 119.30(14) C43 C42 C44 111.07(14) C37 C42 C44 112.44(13) C37 C42 C43 110.03(13) C41 C45 C47 112.07(14) C46 C45 C47 109.51(15) C41 C45 C46 110.45(14) C49 C48 C53 123.21(13) N33 C48 C49 117.73(13) N33 C48 C53 118.79(13) C48 C49 C54 122.54(14) C50 C49 C54 120.11(14) C48 C49 C50 117.32(14) C49 C50 C51 121.06(15) C50 C51 C52 120.23(15) C51 C52 C53 121.14(15) C48 C53 C52 117.03(14) C52 C53 C57 119.96(14) C48 C53 C57 123.00(13) C49 C54 C56 110.01(14) C55 C54 C56 111.18(14) C49 C54 C55 111.69(13) C58 C57 C59 110.02(15) C53 C57 C58 112.02(13) C53 C57 C59 110.84(14) N3 C4 H4 127.00 C5 C4 H4 126.00 N1 C5 H5 127.00 C4 C5 H5 126.00 C7 C8 H8 120.00 C9 C8 H8 119.00 C8 C9 H9 120.00 C10 C9 H9 120.00 C9 C10 H10 119.00 C11 C10 H10 120.00 C7 C12 H12 108.00 C13 C12 H12 108.00 C14 C12 H12 108.00 C12 C13 H13A 110.00 C12 C13 H13B 109.00 C12 C13 H13C 109.00 H13A C13 H13B 110.00 H13A C13 H13C 109.00 H13B C13 H13C 109.00 C12 C14 H14A 109.00 C12 C14 H14B 109.00 C12 C14 H14C 110.00 H14A C14 H14B 109.00 H14A C14 H14C 109.00 H14B C14 H14C 110.00 C11 C15 H15 108.00 C16 C15 H15 108.00 C17 C15 H15 108.00 C15 C16 H16A 109.00 C15 C16 H16B 109.00 C15 C16 H16C 110.00 H16A C16 H16B 109.00 H16A C16 H16C 110.00 H16B C16 H16C 109.00 C15 C17 H17A 110.00 C15 C17 H17B 109.00 C15 C17 H17C 110.00 H17A C17 H17B 109.00 H17A C17 H17C 110.00 H17B C17 H17C 109.00 C19 C20 H20 120.00 C21 C20 H20 119.00 C20 C21 H21 120.00 C22 C21 H21 120.00 C21 C22 H22 119.00 C23 C22 H22 120.00 C23 C24 H24 107.00 C25 C24 H24 107.00 C26 C24 H24 107.00 C24 C25 H25A 109.00 C24 C25 H25B 110.00 C24 C25 H25C 109.00 H25A C25 H25B 110.00 H25A C25 H25C 109.00 H25B C25 H25C 109.00 C24 C26 H26A 109.00 C24 C26 H26B 110.00 C24 C26 H26C 109.00 H26A C26 H26B 110.00 H26A C26 H26C 109.00 H26B C26 H26C 110.00 C19 C27 H27 108.00 C28 C27 H27 108.00 C29 C27 H27 108.00 C27 C28 H28A 109.00 C27 C28 H28B 109.00 C27 C28 H28C 110.00 H28A C28 H28B 109.00 H28A C28 H28C 110.00 H28B C28 H28C 110.00 C27 C29 H29A 109.00 C27 C29 H29B 110.00 C27 C29 H29C 109.00 H29A C29 H29B 110.00 H29A C29 H29C 109.00 H29B C29 H29C 110.00 N33 C34 H34 127.00 C35 C34 H34 126.00 N31 C35 H35 127.00 C34 C35 H35 126.00 C37 C38 H38 120.00 C39 C38 H38 119.00 C38 C39 H39 120.00 C40 C39 H39 120.00 C39 C40 H40 119.00 C41 C40 H40 119.00 C37 C42 H42 108.00 C43 C42 H42 108.00 C44 C42 H42 108.00 C42 C43 H43A 110.00 C42 C43 H43B 109.00 C42 C43 H43C 109.00 H43A C43 H43B 110.00 H43A C43 H43C 110.00 H43B C43 H43C 109.00 C42 C44 H44A 109.00 C42 C44 H44B 109.00 C42 C44 H44C 110.00 H44A C44 H44B 109.00 H44A C44 H44C 110.00 H44B C44 H44C 110.00 C41 C45 H45 108.00 C46 C45 H45 108.00 C47 C45 H45 108.00 C45 C46 H46A 110.00 C45 C46 H46B 109.00 C45 C46 H46C 110.00 H46A C46 H46B 109.00 H46A C46 H46C 109.00 H46B C46 H46C 109.00 C45 C47 H47A 109.00 C45 C47 H47B 109.00 C45 C47 H47C 109.00 H47A C47 H47B 110.00 H47A C47 H47C 110.00 H47B C47 H47C 110.00 C49 C50 H50 120.00 C51 C50 H50 119.00 C50 C51 H51 120.00 C52 C51 H51 120.00 C51 C52 H52 119.00 C53 C52 H52 120.00 C49 C54 H54 108.00 C55 C54 H54 108.00 C56 C54 H54 108.00 C54 C55 H55A 109.00 C54 C55 H55B 109.00 C54 C55 H55C 109.00 H55A C55 H55B 109.00 H55A C55 H55C 110.00 H55B C55 H55C 110.00 C54 C56 H56A 110.00 C54 C56 H56B 109.00 C54 C56 H56C 110.00 H56A C56 H56B 109.00 H56A C56 H56C 110.00 H56B C56 H56C 109.00 C53 C57 H57 108.00 C58 C57 H57 108.00 C59 C57 H57 108.00 C57 C58 H58A 109.00 C57 C58 H58B 109.00 C57 C58 H58C 109.00 H58A C58 H58B 110.00 H58A C58 H58C 110.00 H58B C58 H58C 109.00 C57 C59 H59A 109.00 C57 C59 H59B 109.00 C57 C59 H59C 110.00 H59A C59 H59B 109.00 H59A C59 H59C 109.00 H59B C59 H59C 110.00 C60 C61 C62 113.53(16) C61 C62 C63 115.75(15) C62 C63 C64 114.34(15) C63 C64 C65 115.82(16) C61 C60 H60A 109.00 C61 C60 H60B 109.00 C61 C60 H60C 109.00 H60A C60 H60B 110.00 H60A C60 H60C 110.00 H60B C60 H60C 109.00 C60 C61 H61A 109.00 C60 C61 H61B 109.00 C62 C61 H61A 109.00 C62 C61 H61B 109.00 H61A C61 H61B 108.00 C61 C62 H62A 108.00 C61 C62 H62B 108.00 C63 C62 H62A 108.00 C63 C62 H62B 109.00 H62A C62 H62B 108.00 C62 C63 H63A 109.00 C62 C63 H63B 108.00 C64 C63 H63A 109.00 C64 C63 H63B 109.00 H63A C63 H63B 108.00 C63 C64 H64A 108.00 C63 C64 H64B 108.00 C65 C64 H64A 108.00 C65 C64 H64B 109.00 H64A C64 H64B 107.00 C64 C65 H65A 109.00 C64 C65 H65B 110.00 C64 C65 H65C 109.00 H65A C65 H65B 110.00 H65A C65 H65C 109.00 H65B C65 H65C 110.00 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 Cl1 Si1 C2 N1 -107.08(12) Cl1 Si1 C2 N3 68.48(12) Cl2 Si1 C2 N1 72.19(12) Cl2 Si1 C2 N3 -112.26(12) Cl1 Si1 C32 N31 -110.32(12) Cl1 Si1 C32 N33 72.30(12) Cl2 Si1 C32 N31 70.42(12) Cl2 Si1 C32 N33 -106.97(12) C5 N1 C2 Si1 174.84(11) C5 N1 C2 N3 -1.55(16) C6 N1 C2 Si1 -0.9(2) C6 N1 C2 N3 -177.26(14) C2 N1 C5 C4 1.43(18) C6 N1 C5 C4 177.64(14) C2 N1 C6 C7 85.84(19) C2 N1 C6 C11 -101.82(18) C5 N1 C6 C7 -89.58(17) C5 N1 C6 C11 82.76(18) C4 N3 C2 Si1 -175.24(11) C4 N3 C2 N1 1.11(16) C18 N3 C2 Si1 5.7(2) C18 N3 C2 N1 -177.93(13) C2 N3 C4 C5 -0.27(18) C18 N3 C4 C5 178.86(14) C2 N3 C18 C19 -107.67(17) C2 N3 C18 C23 77.78(19) C4 N3 C18 C19 73.37(18) C4 N3 C18 C23 -101.18(17) C35 N31 C32 Si1 -177.92(11) C35 N31 C32 N33 -0.03(16) C36 N31 C32 Si1 7.0(2) C36 N31 C32 N33 -175.14(14) C32 N31 C35 C34 0.57(18) C36 N31 C35 C34 176.22(14) C32 N31 C36 C37 80.36(19) C32 N31 C36 C41 -106.59(18) C35 N31 C36 C37 -94.40(17) C35 N31 C36 C41 78.66(18) C34 N33 C32 Si1 177.32(11) C34 N33 C32 N31 -0.52(16) C48 N33 C32 Si1 -0.8(2) C48 N33 C32 N31 -178.59(13) C32 N33 C34 C35 0.88(18) C48 N33 C34 C35 179.13(14) C32 N33 C48 C49 85.24(18) C32 N33 C48 C53 -100.56(18) C34 N33 C48 C49 -92.67(17) C34 N33 C48 C53 81.54(18) N3 C4 C5 N1 -0.69(18) N1 C6 C7 C8 171.86(13) N1 C6 C7 C12 -6.3(2) C11 C6 C7 C8 -0.1(2) C11 C6 C7 C12 -178.25(14) N1 C6 C11 C10 -171.08(13) N1 C6 C11 C15 6.6(2) C7 C6 C11 C10 0.8(2) C7 C6 C11 C15 178.42(14) C6 C7 C8 C9 -0.9(2) C12 C7 C8 C9 177.25(14) C6 C7 C12 C13 104.08(16) C6 C7 C12 C14 -131.40(15) C8 C7 C12 C13 -73.97(18) C8 C7 C12 C14 50.56(19) C7 C8 C9 C10 1.2(2) C8 C9 C10 C11 -0.5(2) C9 C10 C11 C6 -0.5(2) C9 C10 C11 C15 -178.18(15) C6 C11 C15 C16 139.31(16) C6 C11 C15 C17 -97.44(18) C10 C11 C15 C16 -43.1(2) C10 C11 C15 C17 80.14(19) N3 C18 C19 C20 -174.38(13) N3 C18 C19 C27 3.9(2) C23 C18 C19 C20 -0.1(2) C23 C18 C19 C27 178.14(14) N3 C18 C23 C22 174.67(13) N3 C18 C23 C24 -3.7(2) C19 C18 C23 C22 0.4(2) C19 C18 C23 C24 -177.98(14) C18 C19 C20 C21 -0.1(2) C27 C19 C20 C21 -178.44(15) C18 C19 C27 C28 -102.22(18) C18 C19 C27 C29 134.74(16) C20 C19 C27 C28 75.99(19) C20 C19 C27 C29 -47.1(2) C19 C20 C21 C22 0.1(3) C20 C21 C22 C23 0.2(3) C21 C22 C23 C18 -0.4(2) C21 C22 C23 C24 177.94(15) C18 C23 C24 C25 80.16(19) C18 C23 C24 C26 -155.14(15) C22 C23 C24 C25 -98.14(19) C22 C23 C24 C26 26.6(2) N33 C34 C35 N31 -0.86(18) N31 C36 C37 C38 172.37(13) N31 C36 C37 C42 -4.7(2) C41 C36 C37 C38 -0.4(2) C41 C36 C37 C42 -177.51(14) N31 C36 C41 C40 -171.36(14) N31 C36 C41 C45 6.9(2) C37 C36 C41 C40 1.3(2) C37 C36 C41 C45 179.61(15) C36 C37 C38 C39 -0.9(2) C42 C37 C38 C39 176.21(15) C36 C37 C42 C43 99.62(17) C36 C37 C42 C44 -136.01(15) C38 C37 C42 C43 -77.39(19) C38 C37 C42 C44 47.0(2) C37 C38 C39 C40 1.3(3) C38 C39 C40 C41 -0.3(3) C39 C40 C41 C36 -1.0(2) C39 C40 C41 C45 -179.30(16) C36 C41 C45 C46 -104.42(18) C36 C41 C45 C47 133.19(16) C40 C41 C45 C46 73.8(2) C40 C41 C45 C47 -48.6(2) N33 C48 C49 C50 175.17(13) N33 C48 C49 C54 -2.8(2) C53 C48 C49 C50 1.2(2) C53 C48 C49 C54 -176.71(14) N33 C48 C53 C52 -175.40(13) N33 C48 C53 C57 3.5(2) C49 C48 C53 C52 -1.5(2) C49 C48 C53 C57 177.35(14) C48 C49 C50 C51 -0.2(2) C54 C49 C50 C51 177.82(14) C48 C49 C54 C55 -129.29(15) C48 C49 C54 C56 106.75(18) C50 C49 C54 C55 52.82(19) C50 C49 C54 C56 -71.14(19) C49 C50 C51 C52 -0.5(2) C50 C51 C52 C53 0.2(2) C51 C52 C53 C48 0.8(2) C51 C52 C53 C57 -178.13(14) C48 C53 C57 C58 141.29(15) C48 C53 C57 C59 -95.40(18) C52 C53 C57 C58 -39.9(2) C52 C53 C57 C59 83.44(18) C60 C61 C62 C63 173.04(16) C61 C62 C63 C64 -177.34(15) C62 C63 C64 C65 -177.23(16)