# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 182/1331 # CIF-file generated for paper nr 9/04455H [S1841] #======================================================================= data_global #======================================================================= # 0. AUDIT DETAILS _audit_creation_date 'Jun 9 14:02:09 1999' _audit_creation_method 'PLATON option' _audit_update_record ; ? ; #======================================================================= # 1. SUBMISSION DETAILS _publ_contact_author_name # Crystallographic correspondence author ; Dr. A.L. Spek ; _publ_contact_author_address # Address of author for correspondence ; Bijvoet Center for Biomolecular Research Department of Crystal and Structural Chemistry Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands ; _publ_contact_author_email 'spea@chem.uu.nl' _publ_contact_author_fax '+31 30 2533940' _publ_contact_author_phone '+31 30 2532538' _publ_requested_journal 'Chem. Commun.' #======================================================================= # 3. TITLE AND AUTHOR LIST _publ_section_title ; Palladium complexes of phosphine functionalized carbosilane dendrimers as catalysts in a continuous flow membrane reactor ; loop_ _publ_author_name 'Debby de Groot' 'Eva B. Eggeling' 'Janine C. de Wilde' 'Huub Kooijman' 'Richard J. van Haaren' 'Alexander W. van der Made' 'Anthony L. Spek' 'Dieter Vogt' 'Joost N.H. Reek' 'Paul C.J. Kamer' 'Piet W.M.N. van Leeuwen' #======================================================================= data_S1841 #======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C104 H172 Si17' _chemical_formula_structural ? _chemical_formula_sum 'C104 H172 Si17' _chemical_formula_weight 1899.96 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #======================================================================= # 6. CRYSTAL DATA _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 17.2970(4) _cell_length_b 19.5782(4) _cell_length_c 22.2298(5) _cell_angle_alpha 106.1813(15) _cell_angle_beta 108.1431(15) _cell_angle_gamma 106.6735(14) _cell_volume 6268.0(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_special_details ; ? ; _exptl_crystal_description ? _exptl_crystal_colour colourless _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.007 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 2068 _exptl_absorpt_coefficient_mu 0.21 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 80242 _diffrn_reflns_av_R_equivalents 0.1352 _diffrn_reflns_av_sigmaI/netI 0.0920 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.19 _diffrn_reflns_theta_max 24.05 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 14833 # number of observed reflections (> n sig(I)) _reflns_number_gt 6946 _reflns_threshold_expression >2sigma(i) _computing_data_collection 'Locally modified CAD4-Version 5 Software' _computing_cell_refinement 'SET4 (de Boer & Duisenberg, 1984)' _computing_data_reduction 'HELENA (Spek, 1997)' _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'PLATON (Spek, 1990)' #======================================================================= # 8. REFINEMENT DATA _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc ' _refine_ls_weighting_details 'CALC W=1/[^2^(FO^2^)+(0.0100P)^2^+50.0000P] WHERE P=(FO^2^+2FC^2^)/3' _refine_ls_hydrogen_treatment 'H-atom refinement: see text ' _refine_ls_extinction_method none _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack none _refine_ls_number_reflns 14833 _refine_ls_number_parameters 571 _refine_ls_number_restraints 51 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.2399 _refine_ls_R_factor_gt 0.1360 _refine_ls_wR_factor_ref 0.2949 _refine_ls_wR_factor_gt 0.2440 _refine_ls_goodness_of_fit_ref 0.886 _refine_ls_restrained_S_all 0.888 _refine_ls_shift/su_max 0.009 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.739 _refine_diff_density_min -0.383 _refine_diff_density_rms 0.067 #======================================================================= # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Si1 Si Uani 0.75234(18) 0.27176(16) 0.24905(15) 1.000 0.0783(11) Si2 Si Uani 0.7209(2) 0.49739(17) 0.34431(18) 1.000 0.0931(14) Si3 Si Uani 0.6884(2) 0.2732(2) 0.03259(17) 1.000 0.1014(14) Si4 Si Uani 0.9569(2) 0.16469(18) 0.25230(17) 1.000 0.0913(14) Si5 Si Uani 0.63600(19) 0.14906(18) 0.36951(16) 1.000 0.0873(12) Si6 Si Uani 0.7871(3) 0.4870(2) 0.5557(2) 1.000 0.1328(19) Si7 Si Uani 0.5274(2) 0.6138(2) 0.3410(2) 1.000 0.1195(19) Si8 Si Uani 0.8541(3) 0.6015(2) 0.2243(2) 1.000 0.1227(19) Si9 Si Uani 0.4757(3) 0.3622(4) 0.0471(3) 1.000 0.182(3) Si10 Si Uani 0.7799(3) 0.3787(4) -0.1057(2) 1.000 0.178(3) Si11 Si Uani 0.6909(3) 0.0338(2) -0.0565(2) 1.000 0.1393(19) Si12 Si Uani 1.0432(2) 0.2761(2) 0.1153(2) 1.000 0.1177(16) Si13 Si Uani 1.0159(3) -0.0464(3) 0.1801(3) 1.000 0.179(3) Si14 Si Uani 1.0161(2) 0.1893(2) 0.4742(2) 1.000 0.1178(17) Si15 Si Uani 0.6618(2) -0.0706(2) 0.2541(2) 1.000 0.1193(19) Si16 Si Uani 0.6847(3) 0.1061(3) 0.5658(2) 1.000 0.1261(17) Si17 Si Uani 0.4331(3) 0.2574(3) 0.3642(3) 1.000 0.143(2) C1 C Uiso 0.7766(6) 0.3747(5) 0.3001(5) 1.000 0.080(3) C2 C Uiso 0.6950(6) 0.3944(5) 0.2912(5) 1.000 0.085(3) C3 C Uiso 0.6970(6) 0.2491(5) 0.1557(5) 1.000 0.081(3) C4 C Uiso 0.7484(6) 0.2987(6) 0.1268(5) 1.000 0.087(3) C5 C Uiso 0.8583(6) 0.2585(5) 0.2686(5) 1.000 0.076(3) C6 C Uiso 0.8482(6) 0.1751(5) 0.2318(5) 1.000 0.086(3) C7 C Uiso 0.6758(6) 0.2049(5) 0.2720(5) 1.000 0.078(3) C8 C Uiso 0.7129(6) 0.2175(5) 0.3488(5) 1.000 0.079(3) C9 C Uiso 0.7793(7) 0.5203(6) 0.4375(5) 1.000 0.096(3) C10 C Uiso 0.7330(8) 0.4637(7) 0.4646(6) 1.000 0.117(4) C11 C Uiso 0.6149(7) 0.5107(6) 0.3247(6) 1.000 0.099(3) C12 C Uiso 0.6224(7) 0.5873(6) 0.3751(6) 1.000 0.113(4) C13 C Uiso 0.7970(7) 0.5636(6) 0.3214(5) 1.000 0.093(3) C14 C Uiso 0.7662(7) 0.5485(6) 0.2460(5) 1.000 0.101(3) C15 C Uiso 0.5815(7) 0.2848(7) 0.0152(6) 1.000 0.117(4) C16 C Uiso 0.5844(8) 0.3599(7) 0.0508(7) 1.000 0.136(5) C17 C Uiso 0.7610(7) 0.3362(6) 0.0049(6) 1.000 0.109(4) C18 C Uiso 0.7197(9) 0.3162(8) -0.0721(7) 1.000 0.146(5) C19 C Uiso 0.6546(7) 0.1683(6) -0.0177(6) 1.000 0.110(4) C20 C Uiso 0.7260(8) 0.1390(6) -0.0065(6) 1.000 0.126(4) C21 C Uiso 1.0251(7) 0.2275(6) 0.2219(5) 1.000 0.092(3) C22 C Uiso 0.9792(7) 0.2089(6) 0.1439(5) 1.000 0.101(3) C23 C Uiso 0.9363(7) 0.0611(6) 0.2072(6) 1.000 0.101(3) C24 C Uiso 1.0214(10) 0.0456(8) 0.2264(8) 1.000 0.160(5) C25 C Uiso 1.0161(7) 0.1968(6) 0.3469(5) 1.000 0.096(3) C26 C Uiso 0.9684(7) 0.1482(6) 0.3788(5) 1.000 0.104(3) C27 C Uiso 0.6092(6) 0.0475(5) 0.3131(5) 1.000 0.090(3) C28 C Uiso 0.6886(6) 0.0265(5) 0.3167(5) 1.000 0.091(3) C29 C Uiso 0.6923(6) 0.1649(6) 0.4615(5) 1.000 0.091(3) C30 C Uiso 0.6311(8) 0.1241(7) 0.4895(6) 1.000 0.127(4) C31 C Uiso 0.5289(7) 0.1627(6) 0.3514(6) 1.000 0.097(3) C32 C Uiso 0.5379(7) 0.2412(6) 0.3905(6) 1.000 0.111(4) C33 C Uiso 0.8989(17) 0.4888(19) 0.5709(17) 1.000 0.319(17) C34 C Uiso 0.9548(17) 0.5214(14) 0.5953(13) 1.000 0.248(11) C35 C Uiso 0.7207(13) 0.4100(10) 0.5780(10) 1.000 0.202(8) C36 C Uiso 0.7503(14) 0.3749(12) 0.6005(10) 1.000 0.238(10) C37 C Uiso 0.7946(15) 0.5777(11) 0.6111(11) 1.000 0.222(9) C38 C Uiso 0.7667(14) 0.6123(12) 0.6087(11) 1.000 0.228(10) C39 C Uiso 0.4202(9) 0.5305(8) 0.3116(8) 1.000 0.157(5) C40 C Uiso 0.3796(12) 0.4850(10) 0.2478(10) 1.000 0.206(8) C41 C Uiso 0.5304(10) 0.6944(9) 0.4101(8) 1.000 0.173(6) C42 C Uiso 0.5336(11) 0.7577(11) 0.4123(9) 1.000 0.207(8) C43 C Uiso 0.5340(10) 0.6440(8) 0.2704(7) 1.000 0.144(5) C44 C Uiso 0.6087(11) 0.6663(8) 0.2618(8) 1.000 0.175(6) C45 C Uiso 0.9032(14) 0.7081(11) 0.2796(12) 1.000 0.218(9) C46 C Uiso 0.910(2) 0.7548(18) 0.2804(17) 1.000 0.355(19) C47 C Uiso 0.8180(15) 0.5851(12) 0.1306(10) 1.000 0.209(9) C48 C Uiso 0.763(2) 0.5777(17) 0.1030(16) 1.000 0.347(19) C49 C Uiso 0.9411(17) 0.5546(16) 0.2352(15) 1.000 0.248(13) C50 C Uiso 0.987(2) 0.569(2) 0.2635(18) 1.000 0.36(2) C51 C Uiso 0.444(2) 0.312(2) 0.1046(18) 1.000 0.36(2) C52 C Uiso 0.421(2) 0.2590(19) 0.0933(17) 1.000 0.355(19) C53 C Uiso 0.4903(13) 0.4633(10) 0.0992(11) 1.000 0.215(8) C54 C Uiso 0.4621(17) 0.5050(16) 0.0769(15) 1.000 0.332(15) C55 C Uiso 0.379(2) 0.3053(18) -0.0360(14) 1.000 0.374(19) C56 C Uiso 0.3792(15) 0.3083(13) -0.0827(13) 1.000 0.253(11) C57 C Uiso 0.744(2) 0.4634(17) -0.0890(17) 1.000 0.372(18) C58 C Uiso 0.811(2) 0.5348(18) -0.0534(15) 1.000 0.360(16) C59 C Uiso 0.7309(17) 0.3262(16) -0.2020(12) 1.000 0.313(14) C60 C Uiso 0.7063(13) 0.3535(12) -0.2374(12) 1.000 0.238(10) C61 C Uiso 0.9015(13) 0.4202(15) -0.0698(13) 1.000 0.288(12) C62 C Uiso 0.918(2) 0.366(2) -0.1156(18) 1.000 0.44(2) C63 C Uiso 0.6504(12) 0.0065(12) -0.1492(9) 1.000 0.204(8) C64 C Uiso 0.6495(12) 0.0476(11) -0.1803(10) 1.000 0.219(8) C65 C Uiso 0.7840(11) 0.0037(10) -0.0296(9) 1.000 0.185(7) C66 C Uiso 0.7831(15) -0.0414(12) -0.0027(11) 1.000 0.257(10) C67 C Uiso 0.6014(15) -0.0191(13) -0.0361(13) 1.000 0.251(10) C68 C Uiso 0.5283(16) -0.0657(13) -0.0813(12) 1.000 0.265(11) C69 C Uiso 1.0444(12) 0.3737(9) 0.1570(8) 1.000 0.166(6) C70 C Uiso 1.1111(13) 0.4327(12) 0.1913(10) 1.000 0.226(9) C71 C Uiso 0.9805(10) 0.2328(10) 0.0165(8) 1.000 0.164(6) C72 C Uiso 0.9658(15) 0.2665(14) -0.0112(13) 1.000 0.286(13) C73 C Uiso 1.1566(9) 0.2798(8) 0.1412(8) 1.000 0.157(5) C74 C Uiso 1.1865(14) 0.2661(11) 0.0947(11) 1.000 0.242(9) C75 C Uiso 1.0257(18) -0.0258(17) 0.1031(13) 1.000 0.317(14) C76 C Uiso 1.056(2) 0.041(2) 0.0896(18) 1.000 0.46(2) C77 C Uiso 1.1043(15) -0.0778(16) 0.2122(15) 1.000 0.311(14) C78 C Uiso 1.1708(15) -0.0607(18) 0.2256(16) 1.000 0.375(18) C79 C Uiso 0.9045(12) -0.1310(11) 0.1301(10) 1.000 0.196(8) C80 C Uiso 0.887(2) -0.1885(18) 0.1139(16) 1.000 0.369(19) C81 C Uiso 1.1379(9) 0.2141(9) 0.5096(8) 1.000 0.162(6) C82 C Uiso 1.1805(13) 0.1871(11) 0.5387(9) 1.000 0.217(8) C83 C Uiso 0.9571(12) 0.1203(11) 0.5041(10) 1.000 0.197(8) C84 C Uiso 0.9266(16) 0.0634(14) 0.4871(13) 1.000 0.288(13) C85 C Uiso 1.0018(9) 0.2836(8) 0.5031(7) 1.000 0.140(5) C86 C Uiso 0.9513(11) 0.2943(10) 0.5271(8) 1.000 0.193(7) C87 C Uiso 0.6151(13) -0.0694(10) 0.1656(9) 1.000 0.190(7) C88 C Uiso 0.6397(18) -0.0698(14) 0.1270(14) 1.000 0.322(15) C89 C Uiso 0.7658(11) -0.0890(10) 0.2671(10) 1.000 0.184(7) C90 C Uiso 0.7881(19) -0.1126(16) 0.3003(14) 1.000 0.341(17) C91 C Uiso 0.5813(11) -0.1420(9) 0.2682(10) 1.000 0.180(7) C92 C Uiso 0.5071(13) -0.1801(11) 0.2258(10) 1.000 0.219(8) C93 C Uiso 0.7183(18) 0.0235(14) 0.5420(14) 1.000 0.257(12) C94 C Uiso 0.697(2) -0.022(2) 0.5015(18) 1.000 0.41(2) C95 C Uiso 0.7917(12) 0.1883(10) 0.6297(11) 1.000 0.198(8) C96 C Uiso 0.831(2) 0.2210(17) 0.6798(15) 1.000 0.340(17) C97 C Uiso 0.6063(17) 0.0910(16) 0.6125(13) 1.000 0.255(13) C98 C Uiso 0.602(2) 0.0671(19) 0.6356(17) 1.000 0.36(2) C99 C Uiso 0.3434(11) 0.1822(10) 0.3691(9) 1.000 0.180(7) C100 C Uiso 0.2959(16) 0.1884(14) 0.3915(12) 1.000 0.283(12) C101 C Uiso 0.4623(13) 0.3622(11) 0.4275(11) 1.000 0.214(9) C102 C Uiso 0.448(2) 0.3944(19) 0.4012(17) 1.000 0.38(2) C103 C Uiso 0.4032(15) 0.2532(13) 0.2765(10) 1.000 0.231(9) C104 C Uiso 0.3209(18) 0.1933(16) 0.2293(15) 1.000 0.339(15) H1A H Uiso 0.80960 0.38720 0.34970 1.000 0.0960 H1B H Uiso 0.81650 0.40910 0.28700 1.000 0.0960 H2A H Uiso 0.65440 0.35940 0.30330 1.000 0.1020 H2B H Uiso 0.66280 0.38330 0.24180 1.000 0.1020 H3A H Uiso 0.68310 0.19380 0.12950 1.000 0.0980 H3B H Uiso 0.63960 0.25410 0.14640 1.000 0.0980 H4A H Uiso 0.80560 0.29320 0.13530 1.000 0.1040 H4B H Uiso 0.76270 0.35410 0.15280 1.000 0.1040 H5A H Uiso 0.89730 0.29390 0.25570 1.000 0.0920 H5B H Uiso 0.88890 0.27450 0.31920 1.000 0.0920 H6A H Uiso 0.81720 0.15870 0.18120 1.000 0.1030 H6B H Uiso 0.81010 0.13950 0.24510 1.000 0.1030 H7A H Uiso 0.61920 0.21160 0.25970 1.000 0.0930 H7B H Uiso 0.66190 0.15040 0.24340 1.000 0.0930 H8A H Uiso 0.72570 0.27160 0.37760 1.000 0.0950 H8B H Uiso 0.76990 0.21140 0.36150 1.000 0.0950 H9A H Uiso 0.83960 0.52130 0.44680 1.000 0.1150 H9B H Uiso 0.78710 0.57340 0.46450 1.000 0.1150 H10A H Uiso 0.72710 0.41100 0.43870 1.000 0.1400 H10B H Uiso 0.67200 0.46130 0.45370 1.000 0.1400 H10C H Uiso 0.29740 0.23850 0.41250 1.000 0.3400 H10D H Uiso 0.25350 0.14370 0.38980 1.000 0.3400 H10E H Uiso 0.42420 0.37230 0.35200 1.000 0.4600 H10F H Uiso 0.45920 0.44700 0.42530 1.000 0.4600 H10G H Uiso 0.28700 0.16010 0.24430 1.000 0.4070 H10H H Uiso 0.29850 0.18560 0.18200 1.000 0.4070 H11A H Uiso 0.59270 0.50900 0.27730 1.000 0.1190 H11B H Uiso 0.57010 0.46630 0.32510 1.000 0.1190 H12A H Uiso 0.67850 0.63020 0.38590 1.000 0.1360 H12B H Uiso 0.62590 0.58230 0.41890 1.000 0.1360 H13A H Uiso 0.80680 0.61780 0.34730 1.000 0.1120 H13B H Uiso 0.85530 0.56020 0.33770 1.000 0.1120 H14A H Uiso 0.71570 0.56370 0.23190 1.000 0.1210 H14B H Uiso 0.74390 0.49190 0.21870 1.000 0.1210 H15A H Uiso 0.55100 0.27040 -0.03510 1.000 0.1400 H15B H Uiso 0.54340 0.24640 0.02630 1.000 0.1400 H16A H Uiso 0.60900 0.39580 0.03120 1.000 0.1630 H16B H Uiso 0.62650 0.38030 0.10000 1.000 0.1630 H17A H Uiso 0.77370 0.39130 0.03050 1.000 0.1310 H17B H Uiso 0.81850 0.33080 0.01750 1.000 0.1310 H18A H Uiso 0.65960 0.31650 -0.08460 1.000 0.1750 H18B H Uiso 0.71130 0.26210 -0.09670 1.000 0.1750 H19A H Uiso 0.60840 0.13790 -0.00680 1.000 0.1320 H19B H Uiso 0.62650 0.15740 -0.06750 1.000 0.1320 H20A H Uiso 0.75450 0.15030 0.04340 1.000 0.1510 H20B H Uiso 0.77200 0.16890 -0.01780 1.000 0.1510 H21A H Uiso 1.03930 0.28270 0.24880 1.000 0.1100 H21B H Uiso 1.08210 0.22160 0.23180 1.000 0.1100 H22A H Uiso 0.92010 0.21080 0.13330 1.000 0.1210 H22B H Uiso 0.96930 0.15510 0.11690 1.000 0.1210 H23A H Uiso 0.89330 0.02760 0.21880 1.000 0.1210 H23B H Uiso 0.90860 0.04600 0.15660 1.000 0.1210 H24A H Uiso 1.04370 0.05470 0.27600 1.000 0.1930 H24B H Uiso 1.06700 0.08550 0.22190 1.000 0.1930 H25A H Uiso 1.07550 0.19560 0.35750 1.000 0.1150 H25B H Uiso 1.02550 0.25160 0.36970 1.000 0.1150 H26A H Uiso 0.96890 0.09590 0.36240 1.000 0.1240 H26B H Uiso 0.90540 0.14110 0.36090 1.000 0.1240 H27A H Uiso 0.57010 0.01140 0.32540 1.000 0.1080 H27B H Uiso 0.57470 0.03820 0.26460 1.000 0.1080 H28A H Uiso 0.71940 0.03000 0.36390 1.000 0.1090 H28B H Uiso 0.73110 0.06600 0.30950 1.000 0.1090 H29A H Uiso 0.74060 0.14640 0.46660 1.000 0.1090 H29B H Uiso 0.72030 0.22160 0.49050 1.000 0.1090 H30A H Uiso 0.58630 0.07340 0.45170 1.000 0.1520 H30B H Uiso 0.59840 0.15600 0.50130 1.000 0.1520 H31A H Uiso 0.49930 0.15010 0.30140 1.000 0.1170 H31B H Uiso 0.48910 0.12460 0.36170 1.000 0.1170 H32A H Uiso 0.58350 0.28000 0.38510 1.000 0.1330 H32B H Uiso 0.56010 0.25110 0.44030 1.000 0.1330 H33 H Uiso 0.89430 0.43940 0.54420 1.000 0.3830 H34A H Uiso 0.96990 0.57340 0.62480 1.000 0.2980 H34B H Uiso 1.00060 0.50490 0.59240 1.000 0.2980 H35 H Uiso 0.66070 0.40150 0.56950 1.000 0.2420 H36A H Uiso 0.81030 0.38290 0.60910 1.000 0.2860 H36B H Uiso 0.71580 0.33670 0.61120 1.000 0.2860 H37 H Uiso 0.84050 0.59630 0.65620 1.000 0.2670 H38A H Uiso 0.71940 0.60120 0.56660 1.000 0.2740 H38B H Uiso 0.78590 0.65820 0.64840 1.000 0.2740 H39 H Uiso 0.39640 0.52200 0.34330 1.000 0.1880 H40A H Uiso 0.40420 0.49420 0.21660 1.000 0.2480 H40B H Uiso 0.32460 0.44190 0.23130 1.000 0.2480 H41 H Uiso 0.52930 0.68500 0.44960 1.000 0.2070 H42A H Uiso 0.53490 0.77110 0.37460 1.000 0.2480 H42B H Uiso 0.53480 0.79390 0.45160 1.000 0.2480 H43 H Uiso 0.48190 0.64360 0.23890 1.000 0.1730 H44A H Uiso 0.66160 0.66710 0.29270 1.000 0.2100 H44B H Uiso 0.60920 0.68130 0.22480 1.000 0.2100 H45 H Uiso 0.93310 0.71480 0.32600 1.000 0.2610 H46A H Uiso 0.88470 0.76070 0.23860 1.000 0.4260 H46B H Uiso 0.94290 0.79940 0.32310 1.000 0.4260 H47 H Uiso 0.85990 0.58450 0.11140 1.000 0.2510 H48A H Uiso 0.71960 0.57800 0.12100 1.000 0.4160 H48B H Uiso 0.74760 0.56960 0.05590 1.000 0.4160 H49 H Uiso 0.92230 0.50590 0.19860 1.000 0.2970 H50A H Uiso 1.01030 0.61680 0.30210 1.000 0.4320 H50B H Uiso 1.02040 0.53830 0.26070 1.000 0.4320 H51 H Uiso 0.45330 0.34550 0.14890 1.000 0.4330 H52A H Uiso 0.41090 0.22350 0.04970 1.000 0.4260 H52B H Uiso 0.40770 0.24000 0.12540 1.000 0.4260 H53 H Uiso 0.52320 0.48320 0.14790 1.000 0.2580 H54A H Uiso 0.42880 0.48780 0.02860 1.000 0.3980 H54B H Uiso 0.47330 0.55510 0.10780 1.000 0.3980 H55 H Uiso 0.32620 0.27140 -0.03740 1.000 0.4480 H56A H Uiso 0.43130 0.34180 -0.08250 1.000 0.3040 H56B H Uiso 0.32700 0.27740 -0.12480 1.000 0.3040 H57 H Uiso 0.68330 0.45540 -0.10480 1.000 0.4470 H58A H Uiso 0.87110 0.54070 -0.03830 1.000 0.4320 H58B H Uiso 0.79780 0.57950 -0.04320 1.000 0.4320 H59 H Uiso 0.72690 0.27470 -0.22130 1.000 0.3750 H60A H Uiso 0.70990 0.40490 -0.21890 1.000 0.2860 H60B H Uiso 0.68170 0.32540 -0.28610 1.000 0.2860 H61 H Uiso 0.94330 0.46660 -0.03030 1.000 0.3460 H62A H Uiso 0.86920 0.32140 -0.15350 1.000 0.5260 H62B H Uiso 0.97720 0.37360 -0.10860 1.000 0.5260 H63 H Uiso 0.62680 -0.04780 -0.17680 1.000 0.2450 H64A H Uiso 0.67220 0.10240 -0.15590 1.000 0.2620 H64B H Uiso 0.62610 0.02530 -0.22940 1.000 0.2620 H65 H Uiso 0.83470 0.02500 -0.03760 1.000 0.2220 H66A H Uiso 0.73310 -0.06350 0.00570 1.000 0.3080 H66B H Uiso 0.83230 -0.05510 0.01020 1.000 0.3080 H67 H Uiso 0.61310 -0.00950 0.01080 1.000 0.3020 H68A H Uiso 0.51580 -0.07590 -0.12840 1.000 0.3180 H68B H Uiso 0.48370 -0.09200 -0.06950 1.000 0.3180 H69 H Uiso 0.98880 0.37690 0.15070 1.000 0.1990 H70A H Uiso 1.16770 0.43140 0.19860 1.000 0.2710 H70B H Uiso 1.10730 0.48070 0.21120 1.000 0.2710 H71 H Uiso 0.96190 0.17860 -0.00850 1.000 0.1970 H72A H Uiso 0.98380 0.32080 0.01290 1.000 0.3430 H72B H Uiso 0.93460 0.24270 -0.06020 1.000 0.3430 H73 H Uiso 1.19250 0.29160 0.18800 1.000 0.1880 H74A H Uiso 1.15000 0.25430 0.04800 1.000 0.2900 H74B H Uiso 1.24490 0.26770 0.10710 1.000 0.2900 H75 H Uiso 1.00450 -0.07250 0.06360 1.000 0.3800 H76A H Uiso 1.07930 0.09160 0.12510 1.000 0.5560 H76B H Uiso 1.05400 0.03550 0.04520 1.000 0.5560 H77 H Uiso 1.08110 -0.12440 0.21820 1.000 0.3730 H78A H Uiso 1.20340 -0.01480 0.22220 1.000 0.4510 H78B H Uiso 1.20040 -0.09060 0.24140 1.000 0.4510 H79 H Uiso 0.85570 -0.11670 0.11770 1.000 0.2350 H80A H Uiso 0.93130 -0.20830 0.12390 1.000 0.4430 H80B H Uiso 0.82570 -0.22330 0.08860 1.000 0.4430 H81 H Uiso 1.17160 0.25660 0.50280 1.000 0.1940 H82A H Uiso 1.15250 0.14430 0.54780 1.000 0.2600 H82B H Uiso 1.24320 0.20780 0.55320 1.000 0.2600 H83 H Uiso 0.95600 0.14670 0.54650 1.000 0.2360 H84A H Uiso 0.92310 0.03040 0.44500 1.000 0.3460 H84B H Uiso 0.90060 0.04130 0.51290 1.000 0.3460 H85 H Uiso 1.03810 0.32630 0.49810 1.000 0.1680 H86A H Uiso 0.91360 0.25330 0.53310 1.000 0.2320 H86B H Uiso 0.94890 0.34390 0.54020 1.000 0.2320 H87 H Uiso 0.55780 -0.06840 0.15260 1.000 0.2280 H88A H Uiso 0.69650 -0.07080 0.13490 1.000 0.3860 H88B H Uiso 0.60480 -0.06900 0.08490 1.000 0.3860 H89 H Uiso 0.79840 -0.07570 0.24160 1.000 0.2210 H90A H Uiso 0.75630 -0.12630 0.32620 1.000 0.4090 H90B H Uiso 0.84070 -0.12120 0.30560 1.000 0.4090 H91 H Uiso 0.59990 -0.14850 0.31040 1.000 0.2160 H92A H Uiso 0.48780 -0.17410 0.18340 1.000 0.2630 H92B H Uiso 0.46670 -0.21660 0.23420 1.000 0.2630 H93 H Uiso 0.76790 0.02790 0.57910 1.000 0.3090 H94A H Uiso 0.64790 -0.03200 0.46090 1.000 0.4930 H94B H Uiso 0.72570 -0.05660 0.50130 1.000 0.4930 H95 H Uiso 0.82120 0.20720 0.60440 1.000 0.2370 H96A H Uiso 0.81360 0.21120 0.71400 1.000 0.4080 H96B H Uiso 0.88700 0.26200 0.69330 1.000 0.4080 H97 H Uiso 0.56730 0.11680 0.60660 1.000 0.3050 H98A H Uiso 0.63820 0.03960 0.64410 1.000 0.4340 H98B H Uiso 0.55950 0.06590 0.65470 1.000 0.4340 H99 H Uiso 0.33760 0.13030 0.34900 1.000 0.2170 H101 H Uiso 0.48640 0.38030 0.47650 1.000 0.2570 H103 H Uiso 0.43990 0.28820 0.26450 1.000 0.2770 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 0.0747(19) 0.0778(19) 0.084(2) 0.0339(17) 0.0386(18) 0.0268(16) Si2 0.083(2) 0.078(2) 0.114(3) 0.037(2) 0.042(2) 0.0290(17) Si3 0.090(2) 0.118(3) 0.089(2) 0.048(2) 0.039(2) 0.026(2) Si4 0.075(2) 0.091(2) 0.099(3) 0.031(2) 0.0353(19) 0.0313(17) Si5 0.078(2) 0.094(2) 0.097(2) 0.0464(19) 0.0452(19) 0.0285(17) Si6 0.155(4) 0.121(3) 0.127(3) 0.052(3) 0.069(3) 0.051(3) Si7 0.112(3) 0.110(3) 0.155(4) 0.055(3) 0.070(3) 0.054(2) Si8 0.125(3) 0.114(3) 0.145(4) 0.066(3) 0.069(3) 0.044(2) Si9 0.122(4) 0.219(6) 0.208(6) 0.098(5) 0.052(4) 0.081(4) Si10 0.129(4) 0.251(6) 0.116(4) 0.103(4) 0.046(3) 0.007(4) Si11 0.131(3) 0.132(3) 0.124(4) 0.033(3) 0.046(3) 0.040(3) Si12 0.095(2) 0.144(3) 0.131(3) 0.064(3) 0.062(3) 0.048(2) Si13 0.152(4) 0.139(4) 0.282(7) 0.080(4) 0.107(5) 0.097(3) Si14 0.096(3) 0.136(3) 0.109(3) 0.048(3) 0.036(2) 0.041(2) Si15 0.105(3) 0.097(3) 0.146(4) 0.042(2) 0.057(3) 0.031(2) Si16 0.122(3) 0.152(3) 0.124(3) 0.082(3) 0.066(3) 0.042(3) Si17 0.125(3) 0.171(4) 0.195(5) 0.107(4) 0.094(3) 0.084(3) #======================================================================= # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds 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 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si1 C1 1.863(11) . . yes Si1 C3 1.851(10) . . yes Si1 C5 1.859(12) . . yes Si1 C7 1.877(11) . . yes Si2 C2 1.867(11) . . yes Si2 C9 1.853(10) . . yes Si2 C11 1.860(14) . . yes Si2 C13 1.865(13) . . yes Si3 C4 1.865(10) . . yes Si3 C15 1.861(14) . . yes Si3 C17 1.869(13) . . yes Si3 C19 1.853(13) . . yes Si4 C6 1.877(12) . . yes Si4 C21 1.868(13) . . yes Si4 C23 1.864(13) . . yes Si4 C25 1.849(10) . . yes Si5 C8 1.865(11) . . yes Si5 C27 1.860(11) . . yes Si5 C29 1.860(10) . . yes Si5 C31 1.883(14) . . yes Si6 C10 1.801(12) . . yes Si6 C33 1.84(3) . . yes Si6 C35 1.90(2) . . yes Si6 C37 1.80(2) . . yes Si7 C12 1.865(13) . . yes Si7 C39 1.855(17) . . yes Si7 C41 1.845(17) . . yes Si7 C43 1.848(15) . . yes Si8 C14 1.858(13) . . yes Si8 C45 1.87(2) . . yes Si8 C47 1.88(2) . . yes Si8 C49 1.96(3) . . yes Si9 C16 1.870(16) . . yes Si9 C51 1.93(4) . . yes Si9 C53 1.89(2) . . yes Si9 C55 1.82(3) . . yes Si10 C18 1.844(17) . . yes Si10 C57 1.91(4) . . yes Si10 C59 1.87(2) . . yes Si10 C61 1.83(3) . . yes Si11 C20 1.853(13) . . yes Si11 C63 1.815(18) . . yes Si11 C65 1.85(2) . . yes Si11 C67 1.86(3) . . yes Si12 C22 1.852(13) . . yes Si12 C69 1.868(19) . . yes Si12 C71 1.916(16) . . yes Si12 C73 1.837(17) . . yes Si13 C24 1.766(18) . . yes Si13 C75 1.91(3) . . yes Si13 C77 1.82(3) . . yes Si13 C79 1.87(2) . . yes Si14 C26 1.845(10) . . yes Si14 C81 1.860(18) . . yes Si14 C83 1.85(2) . . yes Si14 C85 1.893(17) . . yes Si15 C28 1.839(11) . . yes Si15 C87 1.890(18) . . yes Si15 C89 1.89(2) . . yes Si15 C91 1.84(2) . . yes Si16 C30 1.844(13) . . yes Si16 C93 1.87(3) . . yes Si16 C95 1.85(2) . . yes Si16 C97 1.95(3) . . yes Si17 C32 1.871(14) . . yes Si17 C99 1.86(2) . . yes Si17 C101 1.95(2) . . yes Si17 C103 1.83(2) . . yes C1 C2 1.537(16) . . no C3 C4 1.534(16) . . no C5 C6 1.539(15) . . no C7 C8 1.543(14) . . no C9 C10 1.548(18) . . no C11 C12 1.544(17) . . no C13 C14 1.503(14) . . no C15 C16 1.44(2) . . no C17 C18 1.516(18) . . no C19 C20 1.487(19) . . no C21 C22 1.547(14) . . no C23 C24 1.54(2) . . no C25 C26 1.542(17) . . no C27 C28 1.528(16) . . no C29 C30 1.532(18) . . no C31 C32 1.475(17) . . no C33 C34 0.87(5) . . no C35 C36 1.10(3) . . no C37 C38 0.94(4) . . no C39 C40 1.27(2) . . no C41 C42 1.21(3) . . no C43 C44 1.33(3) . . no C45 C46 0.88(4) . . no C47 C48 0.90(4) . . no C49 C50 0.75(5) . . no C51 C52 0.92(6) . . no C53 C54 1.21(4) . . no C55 C56 1.06(4) . . no C57 C58 1.34(5) . . no C59 C60 1.11(4) . . no C61 C62 1.41(5) . . no C63 C64 1.20(3) . . no C65 C66 1.20(3) . . no C67 C68 1.22(4) . . no C69 C70 1.20(3) . . no C71 C72 1.05(3) . . no C73 C74 1.29(3) . . no C75 C76 1.41(5) . . no C77 C78 1.02(4) . . no C79 C80 1.00(4) . . no C81 C82 1.17(3) . . no C83 C84 0.98(4) . . no C85 C86 1.19(3) . . no C87 C88 1.07(4) . . no C89 C90 1.01(4) . . no C91 C92 1.18(3) . . no C93 C94 0.95(5) . . no C95 C96 1.00(4) . . no C97 C98 0.79(5) . . no C99 C100 1.10(4) . . no C101 C102 1.00(4) . . no C1 H1A 0.9894 . . no C1 H1B 0.9912 . . no C2 H2A 0.9896 . . no C2 H2B 0.9899 . . no C103 C104 1.39(4) . . no C3 H3A 0.9905 . . no C3 H3B 0.9886 . . no C4 H4A 0.9911 . . no C4 H4B 0.9896 . . no C5 H5A 0.9903 . . no C5 H5B 0.9906 . . no C6 H6A 0.9900 . . no C6 H6B 0.9900 . . no C7 H7A 0.9886 . . no C7 H7B 0.9900 . . no C8 H8A 0.9899 . . no C8 H8B 0.9895 . . no C9 H9A 0.9913 . . no C9 H9B 0.9902 . . no C10 H10A 0.9891 . . no C10 H10B 0.9900 . . no C11 H11A 0.9899 . . no C11 H11B 0.9891 . . no C12 H12A 0.9897 . . no C12 H12B 0.9905 . . no C13 H13A 0.9908 . . no C13 H13B 0.9884 . . no C14 H14A 0.9902 . . no C14 H14B 0.9895 . . no C15 H15A 0.9898 . . no C15 H15B 0.9903 . . no C16 H16A 0.9897 . . no C16 H16B 0.9898 . . no C17 H17A 0.9899 . . no C17 H17B 0.9910 . . no C18 H18A 0.9912 . . no C18 H18B 0.9907 . . no C19 H19A 0.9897 . . no C19 H19B 0.9905 . . no C20 H20A 0.9912 . . no C20 H20B 0.9889 . . no C21 H21A 0.9909 . . no C21 H21B 0.9891 . . no C22 H22A 0.9892 . . no C22 H22B 0.9895 . . no C23 H23A 0.9918 . . no C23 H23B 0.9899 . . no C24 H24A 0.9912 . . no C24 H24B 0.9907 . . no C25 H25A 0.9889 . . no C25 H25B 0.9899 . . no C26 H26A 0.9902 . . no C26 H26B 0.9886 . . no C27 H27A 0.9901 . . no C27 H27B 0.9895 . . no C28 H28A 0.9901 . . no C28 H28B 0.9900 . . no C29 H29A 0.9897 . . no C29 H29B 0.9903 . . no C30 H30A 0.9900 . . no C30 H30B 0.9913 . . no C31 H31A 0.9893 . . no C31 H31B 0.9907 . . no C32 H32A 0.9897 . . no C32 H32B 0.9917 . . no C33 H33 0.9489 . . no C34 H34A 0.9505 . . no C34 H34B 0.9503 . . no C35 H35 0.9496 . . no C36 H36A 0.9511 . . no C36 H36B 0.9505 . . no C37 H37 0.9502 . . no C38 H38A 0.9488 . . no C38 H38B 0.9492 . . no C39 H39 0.9489 . . no C40 H40A 0.9508 . . no C40 H40B 0.9493 . . no C41 H41 0.9506 . . no C42 H42A 0.9500 . . no C42 H42B 0.9493 . . no C43 H43 0.9499 . . no C44 H44A 0.9506 . . no C44 H44B 0.9489 . . no C45 H45 0.9498 . . no C46 H46A 0.9507 . . no C46 H46B 0.9507 . . no C47 H47 0.9499 . . no C48 H48A 0.9550 . . no C48 H48B 0.9497 . . no C49 H49 0.9496 . . no C50 H50A 0.9461 . . no C50 H50B 0.9485 . . no C51 H51 0.9522 . . no C52 H52A 0.9499 . . no C52 H52B 0.9495 . . no C53 H53 0.9496 . . no C54 H54A 0.9487 . . no C54 H54B 0.9508 . . no C55 H55 0.9479 . . no C56 H56A 0.9482 . . no C56 H56B 0.9496 . . no C57 H57 0.9463 . . no C58 H58A 0.9481 . . no C58 H58B 0.9517 . . no C59 H59 0.9518 . . no C60 H60A 0.9503 . . no C60 H60B 0.9500 . . no C61 H61 0.9498 . . no C62 H62A 0.9534 . . no C62 H62B 0.9462 . . no C63 H63 0.9512 . . no C64 H64A 0.9491 . . no C64 H64B 0.9506 . . no C65 H65 0.9504 . . no C66 H66A 0.9492 . . no C66 H66B 0.9488 . . no C67 H67 0.9491 . . no C68 H68A 0.9490 . . no C68 H68B 0.9500 . . no C69 H69 0.9508 . . no C70 H70A 0.9503 . . no C70 H70B 0.9513 . . no C71 H71 0.9500 . . no C72 H72A 0.9502 . . no C72 H72B 0.9495 . . no C73 H73 0.9501 . . no C74 H74A 0.9509 . . no C74 H74B 0.9492 . . no C75 H75 0.9492 . . no C76 H76A 0.9506 . . no C76 H76B 0.9510 . . no C77 H77 0.9499 . . no C78 H78A 0.9512 . . no C78 H78B 0.9501 . . no C79 H79 0.9490 . . no C80 H80A 0.9483 . . no C80 H80B 0.9515 . . no C81 H81 0.9495 . . no C82 H82A 0.9488 . . no C82 H82B 0.9495 . . no C83 H83 0.9493 . . no C84 H84A 0.9498 . . no C84 H84B 0.9517 . . no C85 H85 0.9484 . . no C86 H86A 0.9491 . . no C86 H86B 0.9500 . . no C87 H87 0.9498 . . no C88 H88A 0.9497 . . no C88 H88B 0.9499 . . no C89 H89 0.9509 . . no C90 H90A 0.9511 . . no C90 H90B 0.9498 . . no C91 H91 0.9496 . . no C92 H92A 0.9497 . . no C92 H92B 0.9502 . . no C93 H93 0.9492 . . no C94 H94A 0.9502 . . no C94 H94B 0.9476 . . no C95 H95 0.9487 . . no C96 H96A 0.9466 . . no C96 H96B 0.9546 . . no C97 H97 0.9512 . . no C98 H98A 0.9456 . . no C98 H98B 0.9546 . . no C99 H99 0.9501 . . no C100 H10C 0.9504 . . no C100 H10D 0.9493 . . no C101 H101 0.9503 . . no C102 H10E 0.9521 . . no C102 H10F 0.9479 . . no C103 H103 0.9494 . . no C104 H10G 0.9494 . . no C104 H10H 0.9502 . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Si1 C3 109.1(5) . . . yes C1 Si1 C5 109.5(5) . . . yes C1 Si1 C7 109.4(5) . . . yes C3 Si1 C5 109.7(5) . . . yes C3 Si1 C7 109.1(5) . . . yes C5 Si1 C7 110.0(5) . . . yes C2 Si2 C9 110.1(5) . . . yes C2 Si2 C11 108.7(5) . . . yes C2 Si2 C13 108.8(5) . . . yes C9 Si2 C11 111.3(6) . . . yes C9 Si2 C13 107.9(5) . . . yes C11 Si2 C13 110.0(6) . . . yes C4 Si3 C15 109.6(5) . . . yes C4 Si3 C17 109.6(5) . . . yes C4 Si3 C19 110.0(6) . . . yes C15 Si3 C17 111.3(6) . . . yes C15 Si3 C19 104.6(6) . . . yes C17 Si3 C19 111.6(6) . . . yes C6 Si4 C21 108.3(5) . . . yes C6 Si4 C23 110.0(5) . . . yes C6 Si4 C25 109.2(5) . . . yes C21 Si4 C23 109.6(6) . . . yes C21 Si4 C25 109.9(5) . . . yes C23 Si4 C25 109.9(6) . . . yes C8 Si5 C27 108.5(5) . . . yes C8 Si5 C29 109.4(5) . . . yes C8 Si5 C31 110.4(5) . . . yes C27 Si5 C29 108.9(5) . . . yes C27 Si5 C31 108.3(5) . . . yes C29 Si5 C31 111.3(5) . . . yes C10 Si6 C33 105.1(12) . . . yes C10 Si6 C35 109.9(8) . . . yes C10 Si6 C37 114.3(9) . . . yes C33 Si6 C35 111.7(14) . . . yes C33 Si6 C37 111.0(14) . . . yes C35 Si6 C37 104.9(10) . . . yes C12 Si7 C39 110.0(7) . . . yes C12 Si7 C41 110.7(7) . . . yes C12 Si7 C43 109.4(7) . . . yes C39 Si7 C41 105.7(8) . . . yes C39 Si7 C43 111.8(7) . . . yes C41 Si7 C43 109.3(8) . . . yes C14 Si8 C45 109.7(9) . . . yes C14 Si8 C47 115.4(9) . . . yes C14 Si8 C49 107.4(10) . . . yes C45 Si8 C47 109.9(10) . . . yes C45 Si8 C49 113.9(12) . . . yes C47 Si8 C49 100.4(12) . . . yes C16 Si9 C51 107.0(13) . . . yes C16 Si9 C53 111.5(9) . . . yes C16 Si9 C55 116.9(12) . . . yes C51 Si9 C53 98.1(13) . . . yes C51 Si9 C55 102.4(16) . . . yes C53 Si9 C55 117.9(14) . . . yes C18 Si10 C57 102.8(12) . . . yes C18 Si10 C59 108.2(11) . . . yes C18 Si10 C61 121.0(11) . . . yes C57 Si10 C59 105.8(14) . . . yes C57 Si10 C61 107.7(15) . . . yes C59 Si10 C61 110.2(13) . . . yes C20 Si11 C63 113.3(9) . . . yes C20 Si11 C65 111.4(8) . . . yes C20 Si11 C67 106.2(10) . . . yes C63 Si11 C65 107.3(9) . . . yes C63 Si11 C67 110.2(11) . . . yes C65 Si11 C67 108.4(11) . . . yes C22 Si12 C69 107.1(7) . . . yes C22 Si12 C71 105.6(7) . . . yes C22 Si12 C73 109.4(7) . . . yes C69 Si12 C71 112.4(8) . . . yes C69 Si12 C73 111.5(8) . . . yes C71 Si12 C73 110.6(8) . . . yes C24 Si13 C75 96.4(11) . . . yes C24 Si13 C77 121.7(11) . . . yes C24 Si13 C79 118.7(10) . . . yes C75 Si13 C77 105.9(14) . . . yes C75 Si13 C79 96.8(11) . . . yes C77 Si13 C79 111.3(12) . . . yes C26 Si14 C81 109.4(7) . . . yes C26 Si14 C83 110.3(7) . . . yes C26 Si14 C85 107.1(6) . . . yes C81 Si14 C83 112.2(9) . . . yes C81 Si14 C85 107.4(8) . . . yes C83 Si14 C85 110.2(9) . . . yes C28 Si15 C87 106.1(7) . . . yes C28 Si15 C89 110.5(7) . . . yes C28 Si15 C91 106.9(7) . . . yes C87 Si15 C89 108.8(10) . . . yes C87 Si15 C91 113.4(9) . . . yes C89 Si15 C91 110.9(9) . . . yes C30 Si16 C93 111.4(10) . . . yes C30 Si16 C95 112.6(8) . . . yes C30 Si16 C97 109.6(10) . . . yes C93 Si16 C95 102.8(12) . . . yes C93 Si16 C97 113.0(14) . . . yes C95 Si16 C97 107.3(11) . . . yes C32 Si17 C99 109.9(8) . . . yes C32 Si17 C101 106.4(8) . . . yes C32 Si17 C103 107.4(10) . . . yes C99 Si17 C101 111.8(10) . . . yes C99 Si17 C103 111.8(10) . . . yes C101 Si17 C103 109.3(11) . . . yes Si1 C1 C2 115.8(7) . . . yes Si2 C2 C1 114.9(7) . . . yes Si1 C3 C4 117.2(7) . . . yes Si3 C4 C3 114.9(7) . . . yes Si1 C5 C6 115.3(7) . . . yes Si4 C6 C5 113.8(7) . . . yes Si1 C7 C8 115.0(7) . . . yes Si5 C8 C7 113.9(7) . . . yes Si2 C9 C10 116.0(8) . . . yes Si6 C10 C9 116.5(9) . . . yes Si2 C11 C12 114.7(9) . . . yes Si7 C12 C11 113.8(8) . . . yes Si2 C13 C14 116.4(8) . . . yes Si8 C14 C13 114.1(8) . . . yes Si3 C15 C16 118.6(10) . . . yes Si9 C16 C15 116.2(10) . . . yes Si3 C17 C18 113.3(10) . . . yes Si10 C18 C17 118.0(11) . . . yes Si3 C19 C20 116.9(9) . . . yes Si11 C20 C19 116.4(9) . . . yes Si4 C21 C22 114.2(8) . . . yes Si12 C22 C21 114.1(8) . . . yes Si4 C23 C24 113.6(9) . . . yes Si13 C24 C23 119.3(11) . . . yes Si4 C25 C26 115.4(8) . . . yes Si14 C26 C25 115.8(8) . . . yes Si5 C27 C28 116.3(7) . . . yes Si15 C28 C27 115.7(7) . . . yes Si5 C29 C30 114.9(8) . . . yes Si16 C30 C29 116.9(9) . . . yes Si5 C31 C32 115.7(9) . . . yes Si17 C32 C31 115.2(9) . . . yes Si6 C33 C34 139(4) . . . yes Si6 C35 C36 121(2) . . . yes Si6 C37 C38 139(2) . . . yes Si7 C39 C40 118.1(15) . . . yes Si7 C41 C42 129.2(15) . . . yes Si7 C43 C44 122.8(13) . . . yes Si8 C45 C46 146(3) . . . yes Si8 C47 C48 123(3) . . . yes Si8 C49 C50 131(4) . . . yes Si9 C51 C52 126(4) . . . yes Si9 C53 C54 127(2) . . . yes Si9 C55 C56 123(3) . . . yes Si10 C57 C58 115(3) . . . yes Si10 C59 C60 122(2) . . . yes Si10 C61 C62 103(2) . . . yes Si11 C63 C64 128.8(18) . . . yes Si11 C65 C66 123(2) . . . yes Si11 C67 C68 122(2) . . . yes Si12 C69 C70 124.0(19) . . . yes Si12 C71 C72 123(2) . . . yes Si12 C73 C74 118.8(15) . . . yes Si13 C75 C76 137(2) . . . yes Si13 C77 C78 139(3) . . . yes Si13 C79 C80 132(3) . . . yes Si14 C81 C82 131.8(17) . . . yes Si14 C83 C84 136(2) . . . yes Si14 C85 C86 126.0(15) . . . yes Si15 C87 C88 133(2) . . . yes Si15 C89 C90 122(3) . . . yes Si15 C91 C92 121.5(17) . . . yes Si16 C93 C94 135(3) . . . yes Si16 C95 C96 146(3) . . . yes Si16 C97 C98 130(4) . . . yes Si17 C99 C100 130(2) . . . yes Si17 C101 C102 111(3) . . . yes C2 C1 H1A 108.35 . . . no Si1 C1 H1A 108.41 . . . no Si1 C1 H1B 108.34 . . . no C2 C1 H1B 108.27 . . . no H1A C1 H1B 107.41 . . . no Si2 C2 H2B 108.54 . . . no Si2 C2 H2A 108.60 . . . no H2A C2 H2B 107.56 . . . no C1 C2 H2A 108.49 . . . no C1 C2 H2B 108.49 . . . no Si17 C103 C104 113(2) . . . yes Si1 C3 H3A 107.92 . . . no Si1 C3 H3B 107.96 . . . no C4 C3 H3A 108.05 . . . no C4 C3 H3B 108.09 . . . no H3A C3 H3B 107.26 . . . no Si3 C4 H4A 108.59 . . . no Si3 C4 H4B 108.60 . . . no C3 C4 H4A 108.43 . . . no C3 C4 H4B 108.57 . . . no H4A C4 H4B 107.54 . . . no Si1 C5 H5A 108.54 . . . no Si1 C5 H5B 108.43 . . . no C6 C5 H5A 108.37 . . . no C6 C5 H5B 108.40 . . . no H5A C5 H5B 107.53 . . . no Si4 C6 H6A 108.90 . . . no Si4 C6 H6B 108.81 . . . no C5 C6 H6A 108.68 . . . no C5 C6 H6B 108.82 . . . no H6A C6 H6B 107.63 . . . no Si1 C7 H7A 108.58 . . . no Si1 C7 H7B 108.54 . . . no C8 C7 H7A 108.59 . . . no C8 C7 H7B 108.45 . . . no H7A C7 H7B 107.47 . . . no Si5 C8 H8A 108.73 . . . no Si5 C8 H8B 108.70 . . . no C7 C8 H8A 108.80 . . . no C7 C8 H8B 108.90 . . . no H8A C8 H8B 107.68 . . . no Si2 C9 H9A 108.27 . . . no Si2 C9 H9B 108.31 . . . no C10 C9 H9A 108.23 . . . no C10 C9 H9B 108.31 . . . no H9A C9 H9B 107.40 . . . no Si6 C10 H10A 108.12 . . . no Si6 C10 H10B 108.15 . . . no C9 C10 H10A 108.26 . . . no C9 C10 H10B 108.07 . . . no H10A C10 H10B 107.36 . . . no Si2 C11 H11A 108.51 . . . no Si2 C11 H11B 108.53 . . . no C12 C11 H11A 108.57 . . . no C12 C11 H11B 108.75 . . . no H11A C11 H11B 107.50 . . . no Si7 C12 H12A 108.80 . . . no Si7 C12 H12B 108.71 . . . no C11 C12 H12A 108.90 . . . no C11 C12 H12B 108.80 . . . no H12A C12 H12B 107.64 . . . no Si2 C13 H13A 108.13 . . . no Si2 C13 H13B 108.26 . . . no C14 C13 H13A 108.21 . . . no C14 C13 H13B 108.22 . . . no H13A C13 H13B 107.30 . . . no Si8 C14 H14A 108.71 . . . no Si8 C14 H14B 108.70 . . . no C13 C14 H14A 108.80 . . . no C13 C14 H14B 108.78 . . . no H14A C14 H14B 107.62 . . . no Si3 C15 H15A 107.75 . . . no Si3 C15 H15B 107.77 . . . no C16 C15 H15A 107.61 . . . no C16 C15 H15B 107.59 . . . no H15A C15 H15B 107.04 . . . no Si9 C16 H16A 108.31 . . . no Si9 C16 H16B 108.28 . . . no C15 C16 H16A 108.22 . . . no C15 C16 H16B 108.13 . . . no H16A C16 H16B 107.43 . . . no Si3 C17 H17A 108.88 . . . no Si3 C17 H17B 108.87 . . . no C18 C17 H17A 108.95 . . . no C18 C17 H17B 108.87 . . . no H17A C17 H17B 107.82 . . . no Si10 C18 H18A 107.84 . . . no Si10 C18 H18B 107.91 . . . no C17 C18 H18A 107.71 . . . no C17 C18 H18B 107.72 . . . no H18A C18 H18B 107.15 . . . no Si3 C19 H19A 108.01 . . . no Si3 C19 H19B 108.00 . . . no C20 C19 H19A 108.09 . . . no C20 C19 H19B 108.06 . . . no H19A C19 H19B 107.38 . . . no Si11 C20 H20A 108.16 . . . no Si11 C20 H20B 108.20 . . . no C19 C20 H20A 108.10 . . . no C19 C20 H20B 108.31 . . . no H20A C20 H20B 107.33 . . . no Si4 C21 H21A 108.68 . . . no Si4 C21 H21B 108.73 . . . no C22 C21 H21A 108.65 . . . no C22 C21 H21B 108.77 . . . no H21A C21 H21B 107.59 . . . no Si12 C22 H22A 108.69 . . . no Si12 C22 H22B 108.72 . . . no C21 C22 H22A 108.76 . . . no C21 C22 H22B 108.73 . . . no H22A C22 H22B 107.62 . . . no Si4 C23 H23A 108.80 . . . no Si4 C23 H23B 108.85 . . . no C24 C23 H23A 108.80 . . . no C24 C23 H23B 108.85 . . . no H23A C23 H23B 107.76 . . . no Si13 C24 H24A 107.53 . . . no Si13 C24 H24B 107.51 . . . no C23 C24 H24A 107.44 . . . no C23 C24 H24B 107.51 . . . no H24A C24 H24B 107.03 . . . no Si4 C25 H25A 108.46 . . . no Si4 C25 H25B 108.36 . . . no C26 C25 H25A 108.44 . . . no C26 C25 H25B 108.34 . . . no H25A C25 H25B 107.55 . . . no Si14 C26 H26A 108.34 . . . no Si14 C26 H26B 108.44 . . . no C25 C26 H26A 108.27 . . . no C25 C26 H26B 108.31 . . . no H26A C26 H26B 107.36 . . . no Si5 C27 H27A 108.23 . . . no Si5 C27 H27B 108.24 . . . no C28 C27 H27A 108.12 . . . no C28 C27 H27B 108.23 . . . no H27A C27 H27B 107.44 . . . no Si15 C28 H28A 108.33 . . . no Si15 C28 H28B 108.37 . . . no C27 C28 H28A 108.50 . . . no C27 C28 H28B 108.31 . . . no H28A C28 H28B 107.37 . . . no Si5 C29 H29A 108.70 . . . no Si5 C29 H29B 108.64 . . . no C30 C29 H29A 108.43 . . . no C30 C29 H29B 108.46 . . . no H29A C29 H29B 107.51 . . . no Si16 C30 H30A 108.18 . . . no Si16 C30 H30B 108.14 . . . no C29 C30 H30A 108.02 . . . no C29 C30 H30B 108.00 . . . no H30A C30 H30B 107.20 . . . no Si5 C31 H31A 108.40 . . . no Si5 C31 H31B 108.29 . . . no C32 C31 H31A 108.37 . . . no C32 C31 H31B 108.34 . . . no H31A C31 H31B 107.42 . . . no Si17 C32 H32A 108.42 . . . no Si17 C32 H32B 108.45 . . . no C31 C32 H32A 108.53 . . . no C31 C32 H32B 108.46 . . . no H32A C32 H32B 107.54 . . . no Si6 C33 H33 110.45 . . . no C34 C33 H33 110.44 . . . no C33 C34 H34A 120.05 . . . no C33 C34 H34B 120.02 . . . no H34A C34 H34B 119.93 . . . no Si6 C35 H35 119.23 . . . no C36 C35 H35 119.30 . . . no C35 C36 H36A 119.92 . . . no C35 C36 H36B 119.99 . . . no H36A C36 H36B 120.10 . . . no Si6 C37 H37 110.56 . . . no C38 C37 H37 110.54 . . . no C37 C38 H38A 119.93 . . . no C37 C38 H38B 119.95 . . . no H38A C38 H38B 120.11 . . . no Si7 C39 H39 120.98 . . . no C40 C39 H39 120.91 . . . no C39 C40 H40A 120.03 . . . no C39 C40 H40B 119.93 . . . no H40A C40 H40B 120.03 . . . no Si7 C41 H41 115.54 . . . no C42 C41 H41 115.31 . . . no C41 C42 H42A 119.88 . . . no C41 C42 H42B 120.12 . . . no H42A C42 H42B 120.00 . . . no Si7 C43 H43 118.62 . . . no C44 C43 H43 118.59 . . . no C43 C44 H44A 119.99 . . . no C43 C44 H44B 120.11 . . . no H44A C44 H44B 119.90 . . . no Si8 C45 H45 107.17 . . . no C46 C45 H45 107.01 . . . no C45 C46 H46A 120.15 . . . no C45 C46 H46B 120.00 . . . no H46A C46 H46B 119.85 . . . no Si8 C47 H47 118.32 . . . no C48 C47 H47 118.36 . . . no C47 C48 H48A 120.05 . . . no C47 C48 H48B 120.51 . . . no H48A C48 H48B 119.44 . . . no Si8 C49 H49 114.62 . . . no C50 C49 H49 114.75 . . . no C49 C50 H50A 119.91 . . . no C49 C50 H50B 119.59 . . . no H50A C50 H50B 120.49 . . . no Si9 C51 H51 116.31 . . . no C52 C51 H51 117.33 . . . no C51 C52 H52A 120.10 . . . no C51 C52 H52B 119.95 . . . no H52A C52 H52B 119.95 . . . no Si9 C53 H53 116.60 . . . no C54 C53 H53 116.74 . . . no C53 C54 H54A 120.00 . . . no C53 C54 H54B 119.88 . . . no H54A C54 H54B 120.12 . . . no Si9 C55 H55 118.43 . . . no C56 C55 H55 118.66 . . . no C55 C56 H56A 120.07 . . . no C55 C56 H56B 119.75 . . . no H56A C56 H56B 120.18 . . . no Si10 C57 H57 122.20 . . . no C58 C57 H57 122.52 . . . no C57 C58 H58A 120.31 . . . no C57 C58 H58B 119.61 . . . no H58A C58 H58B 120.09 . . . no Si10 C59 H59 119.03 . . . no C60 C59 H59 119.06 . . . no C59 C60 H60A 120.04 . . . no C59 C60 H60B 120.03 . . . no H60A C60 H60B 119.93 . . . no Si10 C61 H61 128.82 . . . no C62 C61 H61 128.60 . . . no C61 C62 H62A 119.74 . . . no C61 C62 H62B 120.30 . . . no H62A C62 H62B 119.96 . . . no Si11 C63 H63 115.55 . . . no C64 C63 H63 115.65 . . . no C63 C64 H64A 119.99 . . . no C63 C64 H64B 119.98 . . . no H64A C64 H64B 120.03 . . . no Si11 C65 H65 118.57 . . . no C66 C65 H65 118.46 . . . no C65 C66 H66A 119.92 . . . no C65 C66 H66B 120.02 . . . no H66A C66 H66B 120.05 . . . no Si11 C67 H67 119.17 . . . no C68 C67 H67 119.18 . . . no C67 C68 H68A 120.00 . . . no C67 C68 H68B 120.01 . . . no H68A C68 H68B 119.99 . . . no Si12 C69 H69 118.00 . . . no C70 C69 H69 117.96 . . . no C69 C70 H70A 119.96 . . . no C69 C70 H70B 120.05 . . . no H70A C70 H70B 119.99 . . . no Si12 C71 H71 118.64 . . . no C72 C71 H71 118.62 . . . no C71 C72 H72A 119.85 . . . no C71 C72 H72B 120.02 . . . no H72A C72 H72B 120.12 . . . no Si12 C73 H73 120.50 . . . no C74 C73 H73 120.70 . . . no C73 C74 H74A 120.02 . . . no C73 C74 H74B 120.00 . . . no H74A C74 H74B 119.98 . . . no Si13 C75 H75 111.77 . . . no C76 C75 H75 111.73 . . . no C75 C76 H76A 120.10 . . . no C75 C76 H76B 120.14 . . . no H76A C76 H76B 119.76 . . . no Si13 C77 H77 110.32 . . . no C78 C77 H77 110.29 . . . no C77 C78 H78A 119.99 . . . no C77 C78 H78B 120.07 . . . no H78A C78 H78B 119.94 . . . no Si13 C79 H79 114.09 . . . no C80 C79 H79 114.13 . . . no C79 C80 H80A 120.14 . . . no C79 C80 H80B 119.76 . . . no H80A C80 H80B 120.10 . . . no Si14 C81 H81 114.17 . . . no C82 C81 H81 114.03 . . . no C81 C82 H82A 119.99 . . . no C81 C82 H82B 120.06 . . . no H82A C82 H82B 119.96 . . . no Si14 C83 H83 111.81 . . . no C84 C83 H83 112.04 . . . no C83 C84 H84A 120.14 . . . no C83 C84 H84B 119.96 . . . no H84A C84 H84B 119.91 . . . no Si14 C85 H85 117.07 . . . no C86 C85 H85 116.96 . . . no C85 C86 H86A 120.02 . . . no C85 C86 H86B 119.92 . . . no H86A C86 H86B 120.05 . . . no Si15 C87 H87 113.43 . . . no C88 C87 H87 113.26 . . . no C87 C88 H88A 119.96 . . . no C87 C88 H88B 119.96 . . . no H88A C88 H88B 120.08 . . . no Si15 C89 H89 119.01 . . . no C90 C89 H89 118.81 . . . no C89 C90 H90A 119.95 . . . no C89 C90 H90B 120.09 . . . no H90A C90 H90B 119.96 . . . no Si15 C91 H91 119.24 . . . no C92 C91 H91 119.29 . . . no C91 C92 H92A 120.00 . . . no C91 C92 H92B 120.01 . . . no H92A C92 H92B 119.99 . . . no Si16 C93 H93 112.67 . . . no C94 C93 H93 112.59 . . . no C93 C94 H94A 119.79 . . . no C93 C94 H94B 119.89 . . . no H94A C94 H94B 120.31 . . . no Si16 C95 H95 107.02 . . . no C96 C95 H95 107.28 . . . no C95 C96 H96A 120.53 . . . no C95 C96 H96B 119.60 . . . no H96A C96 H96B 119.87 . . . no Si16 C97 H97 114.61 . . . no C98 C97 H97 114.99 . . . no C97 C98 H98A 120.61 . . . no C97 C98 H98B 119.39 . . . no H98A C98 H98B 120.00 . . . no Si17 C99 H99 114.83 . . . no C100 C99 H99 114.96 . . . no C99 C100 H10C 120.00 . . . no C99 C100 H10D 120.01 . . . no H10C C100 H10D 120.00 . . . no Si17 C101 H101 124.83 . . . no C102 C101 H101 124.57 . . . no C101 C102 H10E 119.82 . . . no C101 C102 H10F 120.08 . . . no H10E C102 H10F 120.09 . . . no Si17 C103 H103 123.66 . . . no C104 C103 H103 123.70 . . . no C103 C104 H10G 120.01 . . . no C103 C104 H10H 119.97 . . . no H10G C104 H10H 120.02 . . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 Si1 C1 C2 61.7(9) . . . . no C5 Si1 C1 C2 -178.2(7) . . . . no C7 Si1 C1 C2 -57.6(8) . . . . no C1 Si1 C3 C4 59.5(9) . . . . no C5 Si1 C3 C4 -60.5(9) . . . . no C7 Si1 C3 C4 179.0(8) . . . . no C1 Si1 C5 C6 178.0(7) . . . . no C3 Si1 C5 C6 -62.3(8) . . . . no C7 Si1 C5 C6 57.7(8) . . . . no C1 Si1 C7 C8 -60.2(9) . . . . no C3 Si1 C7 C8 -179.5(8) . . . . no C5 Si1 C7 C8 60.1(9) . . . . no C9 Si2 C2 C1 -59.5(9) . . . . no C11 Si2 C2 C1 178.3(7) . . . . no C13 Si2 C2 C1 58.6(8) . . . . no C2 Si2 C9 C10 -52.8(11) . . . . no C11 Si2 C9 C10 67.8(11) . . . . no C13 Si2 C9 C10 -171.4(9) . . . . no C2 Si2 C11 C12 167.9(8) . . . . no C9 Si2 C11 C12 46.4(10) . . . . no C13 Si2 C11 C12 -73.2(10) . . . . no C2 Si2 C13 C14 54.0(11) . . . . no C9 Si2 C13 C14 173.4(9) . . . . no C11 Si2 C13 C14 -64.9(10) . . . . no C15 Si3 C4 C3 59.5(10) . . . . no C17 Si3 C4 C3 -178.1(8) . . . . no C19 Si3 C4 C3 -55.0(10) . . . . no C4 Si3 C15 C16 58.1(12) . . . . no C17 Si3 C15 C16 -63.3(11) . . . . no C19 Si3 C15 C16 176.0(10) . . . . no C4 Si3 C17 C18 176.5(10) . . . . no C15 Si3 C17 C18 -62.0(11) . . . . no C19 Si3 C17 C18 54.4(12) . . . . no C4 Si3 C19 C20 -54.3(11) . . . . no C15 Si3 C19 C20 -172.0(9) . . . . no C17 Si3 C19 C20 67.6(10) . . . . no C21 Si4 C6 C5 -61.9(8) . . . . no C23 Si4 C6 C5 178.3(7) . . . . no C25 Si4 C6 C5 57.6(9) . . . . no C6 Si4 C21 C22 -57.3(10) . . . . no C23 Si4 C21 C22 62.7(10) . . . . no C25 Si4 C21 C22 -176.5(9) . . . . no C6 Si4 C23 C24 -174.7(9) . . . . no C21 Si4 C23 C24 66.4(10) . . . . no C25 Si4 C23 C24 -54.4(11) . . . . no C6 Si4 C25 C26 63.2(10) . . . . no C21 Si4 C25 C26 -178.2(9) . . . . no C23 Si4 C25 C26 -57.5(11) . . . . no C27 Si5 C8 C7 56.6(9) . . . . no C29 Si5 C8 C7 175.3(8) . . . . no C31 Si5 C8 C7 -61.9(9) . . . . no C8 Si5 C27 C28 56.2(8) . . . . no C29 Si5 C27 C28 -62.8(9) . . . . no C31 Si5 C27 C28 176.1(7) . . . . no C8 Si5 C29 C30 168.6(9) . . . . no C27 Si5 C29 C30 -72.9(10) . . . . no C31 Si5 C29 C30 46.3(11) . . . . no C8 Si5 C31 C32 -59.7(10) . . . . no C27 Si5 C31 C32 -178.4(8) . . . . no C29 Si5 C31 C32 62.0(10) . . . . no C33 Si6 C10 C9 -58.9(16) . . . . no C35 Si6 C10 C9 -179.3(11) . . . . no C37 Si6 C10 C9 63.1(15) . . . . no C10 Si6 C33 C34 119(5) . . . . no C35 Si6 C33 C34 -121(5) . . . . no C37 Si6 C33 C34 -5(6) . . . . no C10 Si6 C35 C36 120(2) . . . . no C33 Si6 C35 C36 4(2) . . . . no C37 Si6 C35 C36 -117(2) . . . . no C10 Si6 C37 C38 21(4) . . . . no C33 Si6 C37 C38 139(4) . . . . no C35 Si6 C37 C38 -100(4) . . . . no C39 Si7 C12 C11 52.5(11) . . . . no C41 Si7 C12 C11 168.9(10) . . . . no C43 Si7 C12 C11 -70.6(10) . . . . no C12 Si7 C39 C40 -95.7(16) . . . . no C41 Si7 C39 C40 144.8(16) . . . . no C43 Si7 C39 C40 26.0(18) . . . . no C12 Si7 C41 C42 123(2) . . . . no C39 Si7 C41 C42 -118(2) . . . . no C43 Si7 C41 C42 2(2) . . . . no C12 Si7 C43 C44 -19.2(16) . . . . no C39 Si7 C43 C44 -141.3(14) . . . . no C41 Si7 C43 C44 102.1(15) . . . . no C45 Si8 C14 C13 -54.5(13) . . . . no C47 Si8 C14 C13 -179.3(11) . . . . no C49 Si8 C14 C13 69.7(13) . . . . no C14 Si8 C45 C46 -114(6) . . . . no C47 Si8 C45 C46 14(6) . . . . no C49 Si8 C45 C46 125(6) . . . . no C14 Si8 C47 C48 34(4) . . . . no C45 Si8 C47 C48 -91(4) . . . . no C49 Si8 C47 C48 149(4) . . . . no C14 Si8 C49 C50 -104(6) . . . . no C45 Si8 C49 C50 18(6) . . . . no C47 Si8 C49 C50 135(6) . . . . no C51 Si9 C16 C15 71.3(16) . . . . no C53 Si9 C16 C15 177.4(11) . . . . no C55 Si9 C16 C15 -42.7(18) . . . . no C16 Si9 C51 C52 -77(5) . . . . no C53 Si9 C51 C52 168(5) . . . . no C55 Si9 C51 C52 47(5) . . . . no C16 Si9 C53 C54 113(3) . . . . no C51 Si9 C53 C54 -135(3) . . . . no C55 Si9 C53 C54 -26(3) . . . . no C16 Si9 C55 C56 -49(4) . . . . no C51 Si9 C55 C56 -166(4) . . . . no C53 Si9 C55 C56 88(4) . . . . no C57 Si10 C18 C17 -83.3(16) . . . . no C59 Si10 C18 C17 165.1(14) . . . . no C61 Si10 C18 C17 36.6(17) . . . . no C18 Si10 C57 C58 127(2) . . . . no C59 Si10 C57 C58 -120(3) . . . . no C61 Si10 C57 C58 -2(3) . . . . no C18 Si10 C59 C60 126(3) . . . . no C57 Si10 C59 C60 17(3) . . . . no C61 Si10 C59 C60 -99(3) . . . . no C18 Si10 C61 C62 95(2) . . . . no C57 Si10 C61 C62 -147(2) . . . . no C59 Si10 C61 C62 -32(3) . . . . no C63 Si11 C20 C19 65.6(13) . . . . no C65 Si11 C20 C19 -173.3(10) . . . . no C67 Si11 C20 C19 -55.5(13) . . . . no C20 Si11 C63 C64 6(3) . . . . no C65 Si11 C63 C64 -118(2) . . . . no C67 Si11 C63 C64 124(2) . . . . no C20 Si11 C65 C66 115.3(19) . . . . no C63 Si11 C65 C66 -120(2) . . . . no C67 Si11 C65 C66 -1(2) . . . . no C20 Si11 C67 C68 124(2) . . . . no C63 Si11 C67 C68 1(3) . . . . no C65 Si11 C67 C68 -116(3) . . . . no C69 Si12 C22 C21 -67.3(11) . . . . no C71 Si12 C22 C21 172.7(10) . . . . no C73 Si12 C22 C21 53.6(11) . . . . no C22 Si12 C69 C70 126.0(18) . . . . no C71 Si12 C69 C70 -118.5(18) . . . . no C73 Si12 C69 C70 6(2) . . . . no C22 Si12 C71 C72 134(2) . . . . no C69 Si12 C71 C72 17(3) . . . . no C73 Si12 C71 C72 -108(2) . . . . no C22 Si12 C73 C74 126.5(16) . . . . no C69 Si12 C73 C74 -115.3(17) . . . . no C71 Si12 C73 C74 10.6(19) . . . . no C75 Si13 C24 C23 82.1(15) . . . . no C77 Si13 C24 C23 -164.7(14) . . . . no C79 Si13 C24 C23 -19.3(16) . . . . no C24 Si13 C75 C76 20(4) . . . . no C77 Si13 C75 C76 -106(4) . . . . no C79 Si13 C75 C76 140(4) . . . . no C24 Si13 C77 C78 -59(5) . . . . no C75 Si13 C77 C78 49(5) . . . . no C79 Si13 C77 C78 153(4) . . . . no C24 Si13 C79 C80 -157(3) . . . . no C75 Si13 C79 C80 102(3) . . . . no C77 Si13 C79 C80 -8(4) . . . . no C81 Si14 C26 C25 -51.5(12) . . . . no C83 Si14 C26 C25 -175.4(11) . . . . no C85 Si14 C26 C25 64.6(11) . . . . no C26 Si14 C81 C82 -111.3(19) . . . . no C83 Si14 C81 C82 12(2) . . . . no C85 Si14 C81 C82 132.8(19) . . . . no C26 Si14 C83 C84 31(4) . . . . no C81 Si14 C83 C84 -92(4) . . . . no C85 Si14 C83 C84 149(3) . . . . no C26 Si14 C85 C86 108.7(15) . . . . no C81 Si14 C85 C86 -133.8(15) . . . . no C83 Si14 C85 C86 -11.3(18) . . . . no C87 Si15 C28 C27 64.1(11) . . . . no C89 Si15 C28 C27 -178.1(9) . . . . no C91 Si15 C28 C27 -57.2(10) . . . . no C28 Si15 C87 C88 110(3) . . . . no C89 Si15 C87 C88 -9(3) . . . . no C91 Si15 C87 C88 -133(3) . . . . no C28 Si15 C89 C90 88(3) . . . . no C87 Si15 C89 C90 -155(3) . . . . no C91 Si15 C89 C90 -30(3) . . . . no C28 Si15 C91 C92 114(2) . . . . no C87 Si15 C91 C92 -3(2) . . . . no C89 Si15 C91 C92 -126(2) . . . . no C93 Si16 C30 C29 -75.2(14) . . . . no C95 Si16 C30 C29 39.7(13) . . . . no C97 Si16 C30 C29 159.0(12) . . . . no C30 Si16 C93 C94 -28(5) . . . . no C95 Si16 C93 C94 -149(5) . . . . no C97 Si16 C93 C94 96(5) . . . . no C30 Si16 C95 C96 140(5) . . . . no C93 Si16 C95 C96 -100(5) . . . . no C97 Si16 C95 C96 20(5) . . . . no C30 Si16 C97 C98 153(5) . . . . no C93 Si16 C97 C98 28(5) . . . . no C95 Si16 C97 C98 -85(5) . . . . no C99 Si17 C32 C31 55.2(11) . . . . no C101 Si17 C32 C31 176.4(11) . . . . no C103 Si17 C32 C31 -66.6(13) . . . . no C32 Si17 C99 C100 134(2) . . . . no C101 Si17 C99 C100 16(3) . . . . no C103 Si17 C99 C100 -107(3) . . . . no C32 Si17 C101 C102 124(3) . . . . no C99 Si17 C101 C102 -116(3) . . . . no C103 Si17 C101 C102 8(3) . . . . no C32 Si17 C103 C104 119(2) . . . . no C99 Si17 C103 C104 -2(3) . . . . no C101 Si17 C103 C104 -126(2) . . . . no Si1 C1 C2 Si2 178.8(5) . . . . no Si1 C3 C4 Si3 -179.6(6) . . . . no Si1 C5 C6 Si4 179.4(5) . . . . no Si1 C7 C8 Si5 -179.0(5) . . . . no Si2 C9 C10 Si6 -178.0(7) . . . . no Si2 C11 C12 Si7 162.7(6) . . . . no Si2 C13 C14 Si8 -167.5(6) . . . . no Si3 C15 C16 Si9 -166.4(7) . . . . no Si3 C17 C18 Si10 175.2(8) . . . . no Si3 C19 C20 Si11 179.4(7) . . . . no Si4 C21 C22 Si12 175.5(6) . . . . no Si4 C23 C24 Si13 -171.9(8) . . . . no Si4 C25 C26 Si14 -169.6(6) . . . . no Si5 C27 C28 Si15 -173.8(5) . . . . no Si5 C29 C30 Si16 158.1(7) . . . . no Si5 C31 C32 Si17 172.8(6) . . . . no Si17 C101 C102 H10E -0.68 . . . . no Si17 C101 C102 H10F -179.49 . . . . no H101 C101 C102 H10E 179.69 . . . . no H101 C101 C102 H10F 0.88 . . . . no Si17 C103 C104 H10G 0.05 . . . . no Si17 C103 C104 H10H 179.97 . . . . no H103 C103 C104 H10G -179.88 . . . . no H103 C103 C104 H10H 0.05 . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag C61 C61 3.59(4) . 2_765 no C62 C72 3.48(5) . . no C64 C78 3.52(4) . 2_755 no C72 C62 3.48(5) . . no C76 C76 3.47(5) . 2_755 no C78 C64 3.52(4) . 2_755 no C2 H14B 2.9315 . . no C2 H10A 3.0551 . . no C4 H16B 3.0057 . . no C4 H20A 3.0307 . . no C6 H22A 2.9799 . . no C6 H26B 3.0549 . . no C7 H6B 3.0884 . . no C7 H2A 3.0660 . . no C8 H28B 2.9871 . . no C8 H32A 3.0503 . . no C9 H1A 3.0758 . . no C12 H9B 3.0594 . . no C12 H44A 2.8314 . . no C13 H1B 3.0504 . . no C14 H48A 2.9106 . . no C15 H18A 3.0471 . . no C15 H3B 3.0620 . . no C19 H3A 3.0238 . . no C19 H18B 3.0422 . . no C20 H64A 2.9624 . . no C21 H5A 3.0463 . . no C21 H24B 3.0676 . . no C24 H76A 2.9837 . . no C25 H24A 3.0395 . . no C25 H5B 3.0221 . . no C27 H7B 2.9759 . . no C29 H95 2.9684 . . no C30 H94A 3.0611 . . no C33 H9A 2.9425 . . no C33 H36A 2.7087 . . no C36 H29B 3.0793 . . no C37 H34A 2.9799 . . no C40 H60A 3.0859 . 2_665 no C43 H42A 2.8811 . . no C43 H40A 2.7689 . . no C44 H12A 3.0116 . . no C45 H50A 2.9493 . . no C45 H13A 3.0862 . . no C46 H90B 2.9957 . 1_565 no C49 H13B 3.0768 . . no C50 H96B 3.0671 . 2_766 no C51 H15B 3.0855 . . no C52 H15B 2.9699 . . no C52 H55 2.9739 . . no C54 H56A 2.9811 . 2_665 no C54 H57 3.0221 . 2_665 no C55 H80B 3.0975 . 2_655 no C55 H52A 2.8375 . . no C57 H60A 2.5897 . . no C58 H48B 2.9556 . . no C58 H61 2.9474 . . no C59 H62A 2.3394 . . no C61 H61 2.6808 . 2_765 no C61 H58A 2.5205 . . no C62 H59 3.0123 . . no C62 H72B 3.0432 . . no C63 H68A 2.6772 . . no C64 H19B 3.0290 . . no C67 H19A 2.9169 . . no C67 H88B 3.0971 . . no C67 H66A 2.6602 . . no C69 H72A 2.8052 . . no C69 H21A 3.0651 . . no C71 H74A 2.6669 . . no C73 H21B 3.0113 . . no C73 H70A 2.8078 . . no C75 H76B 3.0782 . 2_755 no C76 H24B 2.7519 . . no C76 H22B 3.0563 . . no C76 H76B 2.6749 . 2_755 no C76 H65 2.9173 . 2_755 no C77 H80A 2.9146 . . no C80 H77 3.0553 . . no C81 H25A 3.0901 . . no C83 H82A 3.0622 . . no C83 H86A 2.8728 . . no C85 H25B 3.0370 . . no C86 H83 3.0579 . . no C87 H27B 2.9980 . . no C87 H92A 2.7589 . . no C88 H67 3.0902 . . no C89 H88A 2.9724 . . no C91 H27A 3.0055 . . no C91 H90A 2.7810 . . no C93 H98A 2.9968 . . no C99 H10G 2.4978 . . no C99 H31B 3.0718 . . no C101 H10C 3.0175 . . no C101 H41 3.0945 . 2_666 no C103 H10E 2.3106 . . no C103 H31A 3.0198 . . no H1A C9 3.0758 . . no H1B C13 3.0504 . . no H2A C7 3.0660 . . no H2A H7A 2.5965 . . no H2B H14B 2.4694 . . no H3A C19 3.0238 . . no H3B C15 3.0620 . . no H4B H16B 2.5491 . . no H5A C21 3.0463 . . no H5A H21A 2.5747 . . no H5B C25 3.0221 . . no H5B H25B 2.5061 . . no H6A H22A 2.4670 . . no H6B C7 3.0884 . . no H6B H26B 2.5744 . . no H7A H2A 2.5965 . . no H7B C27 2.9759 . . no H7B H27B 2.5379 . . no H8A H32A 2.5645 . . no H8B H28B 2.5449 . . no H9A C33 2.9425 . . no H9B C12 3.0594 . . no H10A C2 3.0551 . . no H10C C101 3.0175 . . no H10E C103 2.3106 . . no H10E H103 2.3171 . . no H10G C99 2.4978 . . no H10G H99 2.5109 . . no H11A H53 2.5813 . . no H12A C44 3.0116 . . no H12A H44A 2.3405 . . no H13A C45 3.0862 . . no H13B C49 3.0768 . . no H14A H48A 2.5764 . . no H14B C2 2.9315 . . no H14B H2B 2.4694 . . no H15A H18A 2.5342 . . no H15B C51 3.0855 . . no H15B C52 2.9699 . . no H15B H52A 2.4509 . . no H16B C4 3.0057 . . no H16B H4B 2.5491 . . no H18A C15 3.0471 . . no H18A H15A 2.5342 . . no H18B C19 3.0422 . . no H18B H19B 2.5266 . . no H19A C67 2.9169 . . no H19B C64 3.0290 . . no H19B H18B 2.5266 . . no H19B H64A 2.4336 . . no H20A C4 3.0307 . . no H21A C69 3.0651 . . no H21A H5A 2.5747 . . no H21A H37 2.4587 . 2_766 no H21B C73 3.0113 . . no H21B H24B 2.5406 . . no H22A C6 2.9799 . . no H22A H6A 2.4670 . . no H22B C76 3.0563 . . no H22B H76A 2.5430 . . no H23A H89 2.4952 . . no H24A C25 3.0395 . . no H24B C21 3.0676 . . no H24B C76 2.7519 . . no H24B H21B 2.5406 . . no H24B H76A 2.2591 . . no H25A C81 3.0901 . . no H25B C85 3.0370 . . no H25B H5B 2.5061 . . no H26B C6 3.0549 . . no H26B H6B 2.5744 . . no H27A C91 3.0055 . . no H27A H98B 2.5603 . 2_656 no H27B C87 2.9980 . . no H27B H7B 2.5379 . . no H28A H29A 2.5767 . . no H28B C8 2.9871 . . no H28B H8B 2.5449 . . no H29A H28A 2.5767 . . no H29B C36 3.0793 . . no H31A C103 3.0198 . . no H31B C99 3.0718 . . no H31B H99 2.5853 . . no H32A C8 3.0503 . . no H32A H8A 2.5645 . . no H33 H36A 2.5863 . . no H33 H86B 2.3170 . . no H34A C37 2.9799 . . no H36A C33 2.7087 . . no H36A H33 2.5863 . . no H36B H60B 2.5796 . 1_556 no H37 H21A 2.4587 . 2_766 no H40A C43 2.7689 . . no H40B H70A 2.5108 . 1_455 no H41 C101 3.0945 . 2_666 no H41 H101 2.3783 . 2_666 no H42A C43 2.8811 . . no H44A C12 2.8314 . . no H44A H12A 2.3405 . . no H46B H83 2.5795 . 2_766 no H48A C14 2.9106 . . no H48A H14A 2.5764 . . no H48B C58 2.9556 . . no H50A C45 2.9493 . . no H50A H96B 2.4758 . 2_766 no H50B H70B 2.4603 . . no H52A C55 2.8375 . . no H52A H15B 2.4509 . . no H53 H11A 2.5813 . . no H54B H56A 2.5324 . 2_665 no H55 C52 2.9739 . . no H55 H80B 2.2817 . 2_655 no H56A C54 2.9811 . 2_665 no H56A H54B 2.5324 . 2_665 no H57 C54 3.0221 . 2_665 no H58A C61 2.5205 . . no H58A H61 2.1774 . . no H59 C62 3.0123 . . no H59 H62A 2.1900 . . no H60A C57 2.5897 . . no H60A C40 3.0859 . 2_665 no H60B H36B 2.5796 . 1_554 no H61 C58 2.9474 . . no H61 H58A 2.1774 . . no H61 C61 2.6808 . 2_765 no H61 H61 1.8091 . 2_765 no H62A C59 2.3394 . . no H62A H59 2.1900 . . no H63 H68A 2.4813 . . no H64A C20 2.9624 . . no H64A H19B 2.4336 . . no H65 C76 2.9173 . 2_755 no H65 H76B 2.5568 . 2_755 no H66A C67 2.6602 . . no H67 C88 3.0902 . . no H67 H88B 2.2829 . . no H68A C63 2.6772 . . no H68A H63 2.4813 . . no H70A C73 2.8078 . . no H70A H40B 2.5108 . 1_655 no H70B H50B 2.4603 . . no H71 H75 2.4230 . 2_755 no H72A C69 2.8052 . . no H72B C62 3.0432 . . no H74A C71 2.6669 . . no H75 H71 2.4230 . 2_755 no H76A C24 2.9837 . . no H76A H22B 2.5430 . . no H76A H24B 2.2591 . . no H76B C75 3.0782 . 2_755 no H76B C76 2.6749 . 2_755 no H76B H65 2.5568 . 2_755 no H76B H76B 2.0188 . 2_755 no H77 C80 3.0553 . . no H77 H80A 2.4621 . . no H80A C77 2.9146 . . no H80A H77 2.4621 . . no H80B C55 3.0975 . 2_655 no H80B H55 2.2817 . 2_655 no H82A C83 3.0622 . . no H83 C86 3.0579 . . no H83 H86A 2.4640 . . no H83 H46B 2.5795 . 2_766 no H86A C83 2.8728 . . no H86A H83 2.4640 . . no H86B H33 2.3170 . . no H87 H92A 2.4669 . . no H88A C89 2.9724 . . no H88A H89 2.5223 . . no H88B C67 3.0971 . . no H88B H67 2.2829 . . no H89 H23A 2.4952 . . no H89 H88A 2.5223 . . no H90A C91 2.7810 . . no H90A H91 2.5058 . . no H90B C46 2.9957 . 1_545 no H91 H90A 2.5058 . . no H92A C87 2.7589 . . no H92A H87 2.4669 . . no H94A C30 3.0611 . . no H95 C29 2.9684 . . no H96B C50 3.0671 . 2_766 no H96B H50A 2.4758 . 2_766 no H98A C93 2.9968 . . no H98B H27A 2.5603 . 2_656 no H99 H10G 2.5109 . . no H99 H31B 2.5853 . . no H101 H41 2.3783 . 2_666 no H103 H10E 2.3171 . . no # End of Crystallographic Information File