# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_ltp216s _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C42 H55 N O3 Si' _chemical_formula_sum 'C42 H55 N O3 Si' _chemical_formula_weight 649.96 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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 9.7071(2) _cell_length_b 11.1189(2) _cell_length_c 18.7507(3) _cell_angle_alpha 81.2230(10) _cell_angle_beta 76.8780(10) _cell_angle_gamma 72.9850(10) _cell_volume 1876.61(6) _cell_formula_units_Z 2 _cell_measurement_temperature 103(2) _cell_measurement_reflns_used 9990 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 28.29 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.36 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.150 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 704 _exptl_absorpt_coefficient_mu 0.101 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9608 _exptl_absorpt_correction_T_max 0.9647 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 103(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 27629 _diffrn_reflns_av_R_equivalents 0.0213 _diffrn_reflns_av_sigmaI/netI 0.0261 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 28.33 _reflns_number_total 9115 _reflns_number_gt 7730 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.5167P] 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 9115 _refine_ls_number_parameters 429 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0461 _refine_ls_R_factor_gt 0.0372 _refine_ls_wR_factor_ref 0.1094 _refine_ls_wR_factor_gt 0.0990 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.071 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.85405(13) 0.71178(12) 0.15320(6) 0.0199(2) Uani 1 1 d . . . H1A H 0.8955 0.6956 0.1984 0.024 Uiso 1 1 calc R . . H1B H 0.8947 0.7767 0.1202 0.024 Uiso 1 1 calc R . . C2 C 0.89964(14) 0.58973(12) 0.11513(7) 0.0242(3) Uani 1 1 d . . . H2A H 1.0079 0.5629 0.1004 0.029 Uiso 1 1 calc R . . H2B H 0.8684 0.5221 0.1501 0.029 Uiso 1 1 calc R . . C3 C 0.83098(14) 0.60823(12) 0.04736(7) 0.0237(3) Uani 1 1 d . . . H3A H 0.8714 0.6685 0.0100 0.028 Uiso 1 1 calc R . . H3B H 0.8568 0.5266 0.0259 0.028 Uiso 1 1 calc R . . C4 C 0.66448(14) 0.65823(12) 0.06654(7) 0.0235(3) Uani 1 1 d . . . H4A H 0.6231 0.5934 0.0992 0.028 Uiso 1 1 calc R . . H4B H 0.6239 0.6749 0.0210 0.028 Uiso 1 1 calc R . . C5 C 0.61873(13) 0.77975(11) 0.10485(6) 0.0185(2) Uani 1 1 d . . . H5A H 0.5104 0.8066 0.1194 0.022 Uiso 1 1 calc R . . H5B H 0.6501 0.8475 0.0701 0.022 Uiso 1 1 calc R . . C6 C 0.68679(12) 0.76149(10) 0.17314(6) 0.0144(2) Uani 1 1 d . . . H6 H 0.6503 0.6944 0.2074 0.017 Uiso 1 1 calc R . . C7 C 0.63563(12) 0.88117(10) 0.21398(6) 0.0134(2) Uani 1 1 d . . . H7 H 0.5268 0.9146 0.2188 0.016 Uiso 1 1 calc R . . C8 C 0.73844(13) 1.17539(11) 0.06319(6) 0.0173(2) Uani 1 1 d . . . C9 C 0.90412(14) 1.13810(15) 0.06179(7) 0.0298(3) Uani 1 1 d . . . H9A H 0.9378 1.0471 0.0752 0.045 Uiso 1 1 calc R . . H9B H 0.9245 1.1843 0.0970 0.045 Uiso 1 1 calc R . . H9C H 0.9559 1.1591 0.0123 0.045 Uiso 1 1 calc R . . C10 C 0.71065(14) 1.10709(13) 0.00479(6) 0.0228(3) Uani 1 1 d . . . H10A H 0.7666 1.1292 -0.0434 0.034 Uiso 1 1 calc R . . H10B H 0.6057 1.1329 0.0033 0.034 Uiso 1 1 calc R . . H10C H 0.7420 1.0156 0.0172 0.034 Uiso 1 1 calc R . . C11 C 0.43842(12) 1.17682(10) 0.16703(6) 0.0148(2) Uani 1 1 d . . . C12 C 0.34259(13) 1.27043(11) 0.21048(6) 0.0193(2) Uani 1 1 d . . . H12 H 0.3805 1.3080 0.2412 0.023 Uiso 1 1 calc R . . C13 C 0.19292(13) 1.30971(12) 0.20962(7) 0.0234(3) Uani 1 1 d . . . H13 H 0.1306 1.3747 0.2388 0.028 Uiso 1 1 calc R . . C14 C 0.13445(13) 1.25466(12) 0.16641(7) 0.0217(2) Uani 1 1 d . . . H14 H 0.0324 1.2818 0.1657 0.026 Uiso 1 1 calc R . . C15 C 0.22628(13) 1.15953(12) 0.12422(7) 0.0205(2) Uani 1 1 d . . . H15 H 0.1868 1.1203 0.0950 0.025 Uiso 1 1 calc R . . C16 C 0.37573(13) 1.12135(11) 0.12449(7) 0.0186(2) Uani 1 1 d . . . H16 H 0.4372 1.0561 0.0952 0.022 Uiso 1 1 calc R . . C17 C 0.70139(12) 1.20274(11) 0.22677(6) 0.0155(2) Uani 1 1 d . . . C18 C 0.80907(12) 1.13013(11) 0.26643(6) 0.0172(2) Uani 1 1 d . . . H18 H 0.8479 1.0425 0.2605 0.021 Uiso 1 1 calc R . . C19 C 0.86035(13) 1.18362(12) 0.31434(6) 0.0211(2) Uani 1 1 d . . . H19 H 0.9335 1.1326 0.3404 0.025 Uiso 1 1 calc R . . C20 C 0.80447(14) 1.31139(13) 0.32397(7) 0.0234(3) Uani 1 1 d . . . H20 H 0.8376 1.3475 0.3574 0.028 Uiso 1 1 calc R . . C21 C 0.70005(14) 1.38602(12) 0.28446(7) 0.0229(3) Uani 1 1 d . . . H21 H 0.6625 1.4737 0.2903 0.028 Uiso 1 1 calc R . . C22 C 0.65031(13) 1.33238(11) 0.23619(7) 0.0196(2) Uani 1 1 d . . . H22 H 0.5800 1.3848 0.2089 0.024 Uiso 1 1 calc R . . C23 C 0.67302(12) 0.85885(11) 0.29078(6) 0.0150(2) Uani 1 1 d . . . H23A H 0.6527 0.9414 0.3104 0.018 Uiso 1 1 calc R . . H23B H 0.7792 0.8170 0.2870 0.018 Uiso 1 1 calc R . . C24 C 0.58508(12) 0.77701(11) 0.34476(6) 0.0151(2) Uani 1 1 d . . . H24 H 0.5669 0.7177 0.3151 0.018 Uiso 1 1 calc R . . C25 C 0.67737(12) 0.69517(11) 0.40001(6) 0.0169(2) Uani 1 1 d . . . H25 H 0.7162 0.7486 0.4245 0.020 Uiso 1 1 calc R . . C26 C 0.93799(14) 0.59983(14) 0.36916(8) 0.0292(3) Uani 1 1 d . . . H26A H 0.9600 0.6807 0.3503 0.044 Uiso 1 1 calc R . . H26B H 1.0097 0.5323 0.3419 0.044 Uiso 1 1 calc R . . H26C H 0.9432 0.5825 0.4215 0.044 Uiso 1 1 calc R . . C27 C 0.64923(17) 0.56937(15) 0.51365(8) 0.0342(3) Uani 1 1 d . . . H27A H 0.7352 0.5003 0.4974 0.051 Uiso 1 1 calc R . . H27B H 0.5765 0.5351 0.5495 0.051 Uiso 1 1 calc R . . H27C H 0.6791 0.6289 0.5365 0.051 Uiso 1 1 calc R . . C28 C 0.44153(12) 0.92140(11) 0.43891(6) 0.0178(2) Uani 1 1 d . . . H28A H 0.5284 0.9554 0.4278 0.021 Uiso 1 1 calc R . . H28B H 0.4492 0.8601 0.4830 0.021 Uiso 1 1 calc R . . C29 C 0.30377(13) 1.02794(11) 0.45461(6) 0.0184(2) Uani 1 1 d . . . C30 C 0.26508(14) 1.12420(12) 0.40016(7) 0.0251(3) Uani 1 1 d . . . H30 H 0.3274 1.1246 0.3531 0.030 Uiso 1 1 calc R . . C31 C 0.13588(16) 1.21974(14) 0.41427(8) 0.0316(3) Uani 1 1 d . . . H31 H 0.1103 1.2853 0.3768 0.038 Uiso 1 1 calc R . . C32 C 0.04402(15) 1.22006(14) 0.48273(9) 0.0333(3) Uani 1 1 d . . . H32 H -0.0447 1.2852 0.4921 0.040 Uiso 1 1 calc R . . C33 C 0.08200(14) 1.12546(14) 0.53717(8) 0.0298(3) Uani 1 1 d . . . H33 H 0.0197 1.1257 0.5842 0.036 Uiso 1 1 calc R . . C34 C 0.21122(13) 1.02970(13) 0.52331(7) 0.0229(3) Uani 1 1 d . . . H34 H 0.2367 0.9648 0.5611 0.027 Uiso 1 1 calc R . . C35 C 0.32244(13) 0.79241(12) 0.39282(6) 0.0187(2) Uani 1 1 d . . . H35A H 0.2338 0.8451 0.4225 0.022 Uiso 1 1 calc R . . H35B H 0.3539 0.7110 0.4223 0.022 Uiso 1 1 calc R . . C36 C 0.28479(12) 0.76822(11) 0.32332(6) 0.0171(2) Uani 1 1 d . . . C37 C 0.21668(13) 0.86920(12) 0.27802(7) 0.0216(2) Uani 1 1 d . . . H37 H 0.1966 0.9532 0.2904 0.026 Uiso 1 1 calc R . . C38 C 0.17783(14) 0.84816(13) 0.21491(7) 0.0255(3) Uani 1 1 d . . . H38 H 0.1299 0.9175 0.1850 0.031 Uiso 1 1 calc R . . C39 C 0.20902(14) 0.72608(13) 0.19565(7) 0.0248(3) Uani 1 1 d . . . H39 H 0.1825 0.7117 0.1526 0.030 Uiso 1 1 calc R . . C40 C 0.27884(14) 0.62541(13) 0.23928(7) 0.0260(3) Uani 1 1 d . . . H40 H 0.3019 0.5418 0.2257 0.031 Uiso 1 1 calc R . . C41 C 0.31544(14) 0.64643(12) 0.30313(7) 0.0222(3) Uani 1 1 d . . . H41 H 0.3620 0.5767 0.3333 0.027 Uiso 1 1 calc R . . C42 C 0.68519(18) 1.31858(13) 0.04434(8) 0.0316(3) Uani 1 1 d . . . H42A H 0.7093 1.3628 0.0793 0.047 Uiso 1 1 calc R . . H42B H 0.5786 1.3431 0.0474 0.047 Uiso 1 1 calc R . . H42C H 0.7336 1.3413 -0.0056 0.047 Uiso 1 1 calc R . . N1 N 0.44044(10) 0.85673(9) 0.37647(5) 0.01522(19) Uani 1 1 d . . . O1 O 0.70415(8) 0.97388(7) 0.16995(4) 0.01452(16) Uani 1 1 d . . . O2 O 0.79449(9) 0.60571(8) 0.36024(5) 0.02223(19) Uani 1 1 d . . . O3 O 0.58656(10) 0.63312(8) 0.45197(5) 0.02262(19) Uani 1 1 d . . . Si1 Si 0.64316(3) 1.12823(3) 0.158966(16) 0.01261(8) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0175(5) 0.0200(6) 0.0202(5) -0.0061(5) -0.0037(4) 0.0004(4) C2 0.0242(6) 0.0179(6) 0.0247(6) -0.0057(5) -0.0004(5) 0.0016(5) C3 0.0275(6) 0.0198(6) 0.0228(6) -0.0090(5) 0.0017(5) -0.0063(5) C4 0.0278(6) 0.0211(6) 0.0247(6) -0.0095(5) -0.0045(5) -0.0081(5) C5 0.0200(6) 0.0172(6) 0.0197(5) -0.0054(4) -0.0058(4) -0.0040(4) C6 0.0164(5) 0.0114(5) 0.0147(5) -0.0018(4) -0.0020(4) -0.0033(4) C7 0.0130(5) 0.0122(5) 0.0148(5) -0.0016(4) -0.0013(4) -0.0039(4) C8 0.0204(6) 0.0173(6) 0.0159(5) -0.0013(4) -0.0029(4) -0.0082(4) C9 0.0209(6) 0.0482(9) 0.0232(6) -0.0069(6) 0.0013(5) -0.0160(6) C10 0.0301(7) 0.0257(7) 0.0160(5) -0.0029(5) -0.0036(5) -0.0127(5) C11 0.0151(5) 0.0123(5) 0.0167(5) 0.0008(4) -0.0038(4) -0.0037(4) C12 0.0191(6) 0.0190(6) 0.0209(5) -0.0050(5) -0.0031(4) -0.0058(5) C13 0.0180(6) 0.0215(6) 0.0282(6) -0.0086(5) -0.0002(5) -0.0015(5) C14 0.0146(5) 0.0206(6) 0.0287(6) -0.0014(5) -0.0055(5) -0.0024(4) C15 0.0188(6) 0.0196(6) 0.0256(6) -0.0034(5) -0.0082(5) -0.0056(5) C16 0.0176(5) 0.0158(6) 0.0225(6) -0.0051(4) -0.0045(4) -0.0023(4) C17 0.0164(5) 0.0159(5) 0.0155(5) -0.0021(4) -0.0020(4) -0.0067(4) C18 0.0180(5) 0.0163(6) 0.0184(5) -0.0008(4) -0.0032(4) -0.0069(4) C19 0.0229(6) 0.0248(6) 0.0190(5) 0.0013(5) -0.0078(5) -0.0105(5) C20 0.0282(6) 0.0272(7) 0.0206(6) -0.0067(5) -0.0057(5) -0.0134(5) C21 0.0256(6) 0.0182(6) 0.0271(6) -0.0079(5) -0.0039(5) -0.0071(5) C22 0.0206(6) 0.0160(6) 0.0234(6) -0.0029(5) -0.0063(5) -0.0047(4) C23 0.0155(5) 0.0158(5) 0.0147(5) -0.0028(4) -0.0020(4) -0.0056(4) C24 0.0154(5) 0.0154(5) 0.0147(5) -0.0026(4) -0.0021(4) -0.0047(4) C25 0.0178(5) 0.0137(5) 0.0189(5) -0.0019(4) -0.0030(4) -0.0039(4) C26 0.0202(6) 0.0268(7) 0.0376(7) -0.0090(6) -0.0065(5) 0.0020(5) C27 0.0377(8) 0.0353(8) 0.0301(7) 0.0155(6) -0.0149(6) -0.0136(6) C28 0.0175(5) 0.0207(6) 0.0153(5) -0.0042(4) -0.0042(4) -0.0035(4) C29 0.0167(5) 0.0204(6) 0.0191(5) -0.0061(4) -0.0036(4) -0.0044(4) C30 0.0260(6) 0.0246(7) 0.0227(6) -0.0036(5) -0.0052(5) -0.0029(5) C31 0.0317(7) 0.0243(7) 0.0379(8) -0.0046(6) -0.0143(6) 0.0008(6) C32 0.0202(6) 0.0314(8) 0.0484(9) -0.0202(7) -0.0089(6) 0.0030(5) C33 0.0187(6) 0.0409(8) 0.0309(7) -0.0171(6) 0.0018(5) -0.0078(6) C34 0.0200(6) 0.0284(7) 0.0217(6) -0.0070(5) -0.0017(5) -0.0080(5) C35 0.0169(5) 0.0243(6) 0.0163(5) -0.0003(4) -0.0021(4) -0.0092(5) C36 0.0135(5) 0.0205(6) 0.0177(5) -0.0014(4) -0.0019(4) -0.0064(4) C37 0.0225(6) 0.0188(6) 0.0227(6) -0.0023(5) -0.0049(5) -0.0037(5) C38 0.0271(6) 0.0275(7) 0.0221(6) 0.0028(5) -0.0096(5) -0.0062(5) C39 0.0250(6) 0.0337(7) 0.0204(6) -0.0045(5) -0.0057(5) -0.0129(5) C40 0.0271(7) 0.0231(7) 0.0320(7) -0.0077(5) -0.0058(5) -0.0102(5) C41 0.0218(6) 0.0195(6) 0.0268(6) 0.0013(5) -0.0081(5) -0.0071(5) C42 0.0515(9) 0.0189(7) 0.0237(6) 0.0031(5) -0.0028(6) -0.0146(6) N1 0.0140(4) 0.0180(5) 0.0147(4) -0.0037(4) -0.0020(3) -0.0054(4) O1 0.0151(4) 0.0112(4) 0.0166(4) -0.0008(3) -0.0012(3) -0.0041(3) O2 0.0208(4) 0.0166(4) 0.0288(5) -0.0078(3) -0.0055(3) -0.0009(3) O3 0.0241(4) 0.0230(5) 0.0208(4) 0.0074(3) -0.0072(3) -0.0089(4) Si1 0.01327(15) 0.01107(15) 0.01417(14) -0.00186(11) -0.00336(11) -0.00343(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C6 1.5309(15) . ? C1 C2 1.5322(16) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C3 1.5252(18) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.5238(18) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.5293(16) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.5310(15) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.5347(15) . ? C6 H6 1.0000 . ? C7 O1 1.4418(13) . ? C7 C23 1.5305(14) . ? C7 H7 1.0000 . ? C8 C9 1.5340(17) . ? C8 C10 1.5351(15) . ? C8 C42 1.5352(18) . ? C8 Si1 1.8967(12) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.4001(16) . ? C11 C16 1.4061(15) . ? C11 Si1 1.8774(11) . ? C12 C13 1.3925(17) . ? C12 H12 0.9500 . ? C13 C14 1.3843(17) . ? C13 H13 0.9500 . ? C14 C15 1.3866(17) . ? C14 H14 0.9500 . ? C15 C16 1.3882(16) . ? C15 H15 0.9500 . ? C16 H16 0.9500 . ? C17 C18 1.4046(16) . ? C17 C22 1.4051(16) . ? C17 Si1 1.8826(11) . ? C18 C19 1.3957(16) . ? C18 H18 0.9500 . ? C19 C20 1.3885(18) . ? C19 H19 0.9500 . ? C20 C21 1.3877(18) . ? C20 H20 0.9500 . ? C21 C22 1.3929(16) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 C24 1.5370(15) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 N1 1.4710(14) . ? C24 C25 1.5363(15) . ? C24 H24 1.0000 . ? C25 O3 1.4010(14) . ? C25 O2 1.4204(14) . ? C25 H25 1.0000 . ? C26 O2 1.4219(15) . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 O3 1.4237(15) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 N1 1.4680(14) . ? C28 C29 1.5096(16) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C30 1.3908(17) . ? C29 C34 1.3924(17) . ? C30 C31 1.3881(18) . ? C30 H30 0.9500 . ? C31 C32 1.387(2) . ? C31 H31 0.9500 . ? C32 C33 1.379(2) . ? C32 H32 0.9500 . ? C33 C34 1.3890(18) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 N1 1.4733(14) . ? C35 C36 1.5115(15) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C41 1.3911(17) . ? C36 C37 1.3961(16) . ? C37 C38 1.3912(17) . ? C37 H37 0.9500 . ? C38 C39 1.3871(19) . ? C38 H38 0.9500 . ? C39 C40 1.3821(19) . ? C39 H39 0.9500 . ? C40 C41 1.3932(17) . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? O1 Si1 1.6405(8) . ? 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 C6 C1 C2 111.41(10) . . ? C6 C1 H1A 109.3 . . ? C2 C1 H1A 109.3 . . ? C6 C1 H1B 109.3 . . ? C2 C1 H1B 109.3 . . ? H1A C1 H1B 108.0 . . ? C3 C2 C1 111.21(10) . . ? C3 C2 H2A 109.4 . . ? C1 C2 H2A 109.4 . . ? C3 C2 H2B 109.4 . . ? C1 C2 H2B 109.4 . . ? H2A C2 H2B 108.0 . . ? C4 C3 C2 111.30(10) . . ? C4 C3 H3A 109.4 . . ? C2 C3 H3A 109.4 . . ? C4 C3 H3B 109.4 . . ? C2 C3 H3B 109.4 . . ? H3A C3 H3B 108.0 . . ? C3 C4 C5 111.43(10) . . ? C3 C4 H4A 109.3 . . ? C5 C4 H4A 109.3 . . ? C3 C4 H4B 109.3 . . ? C5 C4 H4B 109.3 . . ? H4A C4 H4B 108.0 . . ? C4 C5 C6 111.55(10) . . ? C4 C5 H5A 109.3 . . ? C6 C5 H5A 109.3 . . ? C4 C5 H5B 109.3 . . ? C6 C5 H5B 109.3 . . ? H5A C5 H5B 108.0 . . ? C1 C6 C5 110.53(9) . . ? C1 C6 C7 113.36(9) . . ? C5 C6 C7 111.88(9) . . ? C1 C6 H6 106.9 . . ? C5 C6 H6 106.9 . . ? C7 C6 H6 106.9 . . ? O1 C7 C23 109.46(8) . . ? O1 C7 C6 107.90(8) . . ? C23 C7 C6 113.42(9) . . ? O1 C7 H7 108.7 . . ? C23 C7 H7 108.7 . . ? C6 C7 H7 108.7 . . ? C9 C8 C10 108.33(10) . . ? C9 C8 C42 109.35(11) . . ? C10 C8 C42 109.03(10) . . ? C9 C8 Si1 108.07(8) . . ? C10 C8 Si1 111.62(8) . . ? C42 C8 Si1 110.40(8) . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 H10A 109.5 . . ? C8 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C8 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 C16 116.89(10) . . ? C12 C11 Si1 124.10(9) . . ? C16 C11 Si1 118.93(8) . . ? C13 C12 C11 121.48(11) . . ? C13 C12 H12 119.3 . . ? C11 C12 H12 119.3 . . ? C14 C13 C12 120.38(11) . . ? C14 C13 H13 119.8 . . ? C12 C13 H13 119.8 . . ? C13 C14 C15 119.36(11) . . ? C13 C14 H14 120.3 . . ? C15 C14 H14 120.3 . . ? C14 C15 C16 120.24(11) . . ? C14 C15 H15 119.9 . . ? C16 C15 H15 119.9 . . ? C15 C16 C11 121.63(11) . . ? C15 C16 H16 119.2 . . ? C11 C16 H16 119.2 . . ? C18 C17 C22 116.89(10) . . ? C18 C17 Si1 119.99(9) . . ? C22 C17 Si1 122.93(8) . . ? C19 C18 C17 121.57(11) . . ? C19 C18 H18 119.2 . . ? C17 C18 H18 119.2 . . ? C20 C19 C18 120.05(11) . . ? C20 C19 H19 120.0 . . ? C18 C19 H19 120.0 . . ? C21 C20 C19 119.67(11) . . ? C21 C20 H20 120.2 . . ? C19 C20 H20 120.2 . . ? C20 C21 C22 120.02(11) . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C21 C22 C17 121.75(11) . . ? C21 C22 H22 119.1 . . ? C17 C22 H22 119.1 . . ? C7 C23 C24 112.63(9) . . ? C7 C23 H23A 109.1 . . ? C24 C23 H23A 109.1 . . ? C7 C23 H23B 109.1 . . ? C24 C23 H23B 109.1 . . ? H23A C23 H23B 107.8 . . ? N1 C24 C25 116.09(9) . . ? N1 C24 C23 109.71(9) . . ? C25 C24 C23 110.36(9) . . ? N1 C24 H24 106.7 . . ? C25 C24 H24 106.7 . . ? C23 C24 H24 106.7 . . ? O3 C25 O2 110.11(9) . . ? O3 C25 C24 107.52(9) . . ? O2 C25 C24 107.32(9) . . ? O3 C25 H25 110.6 . . ? O2 C25 H25 110.6 . . ? C24 C25 H25 110.6 . . ? O2 C26 H26A 109.5 . . ? O2 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? O2 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? O3 C27 H27A 109.5 . . ? O3 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? O3 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N1 C28 C29 110.99(9) . . ? N1 C28 H28A 109.4 . . ? C29 C28 H28A 109.4 . . ? N1 C28 H28B 109.4 . . ? C29 C28 H28B 109.4 . . ? H28A C28 H28B 108.0 . . ? C30 C29 C34 118.86(11) . . ? C30 C29 C28 120.61(11) . . ? C34 C29 C28 120.52(11) . . ? C31 C30 C29 120.31(12) . . ? C31 C30 H30 119.8 . . ? C29 C30 H30 119.8 . . ? C32 C31 C30 120.35(13) . . ? C32 C31 H31 119.8 . . ? C30 C31 H31 119.8 . . ? C33 C32 C31 119.73(13) . . ? C33 C32 H32 120.1 . . ? C31 C32 H32 120.1 . . ? C32 C33 C34 120.12(13) . . ? C32 C33 H33 119.9 . . ? C34 C33 H33 119.9 . . ? C33 C34 C29 120.64(13) . . ? C33 C34 H34 119.7 . . ? C29 C34 H34 119.7 . . ? N1 C35 C36 111.64(9) . . ? N1 C35 H35A 109.3 . . ? C36 C35 H35A 109.3 . . ? N1 C35 H35B 109.3 . . ? C36 C35 H35B 109.3 . . ? H35A C35 H35B 108.0 . . ? C41 C36 C37 118.47(11) . . ? C41 C36 C35 121.49(11) . . ? C37 C36 C35 120.04(11) . . ? C38 C37 C36 120.68(12) . . ? C38 C37 H37 119.7 . . ? C36 C37 H37 119.7 . . ? C39 C38 C37 120.08(12) . . ? C39 C38 H38 120.0 . . ? C37 C38 H38 120.0 . . ? C40 C39 C38 119.83(12) . . ? C40 C39 H39 120.1 . . ? C38 C39 H39 120.1 . . ? C39 C40 C41 120.03(12) . . ? C39 C40 H40 120.0 . . ? C41 C40 H40 120.0 . . ? C36 C41 C40 120.89(12) . . ? C36 C41 H41 119.6 . . ? C40 C41 H41 119.6 . . ? C8 C42 H42A 109.5 . . ? C8 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C8 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C28 N1 C24 113.98(9) . . ? C28 N1 C35 111.95(9) . . ? C24 N1 C35 113.89(9) . . ? C7 O1 Si1 130.37(7) . . ? C25 O2 C26 116.03(9) . . ? C25 O3 C27 114.14(10) . . ? O1 Si1 C11 110.45(5) . . ? O1 Si1 C17 110.38(5) . . ? C11 Si1 C17 111.69(5) . . ? O1 Si1 C8 105.03(5) . . ? C11 Si1 C8 111.05(5) . . ? C17 Si1 C8 108.01(5) . . ? _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.376 _refine_diff_density_min -0.252 _refine_diff_density_rms 0.050 _database_code_depnum_ccdc_archive 'CCDC 965932'