# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Shunsuke Furukawa' _publ_contact_author_address ; 7-3-1 Hongo Bunkyo-ku Tokyo 113-0033 ; _publ_contact_author_email f-shunsuke@chem.s.u-tokyo.ac.jp loop_ _publ_author_name S.Furukawa J.Kobayashi T.Kawashima # Attachment '- spiro2.cif' data_spiro2 _database_code_depnum_ccdc_archive 'CCDC 768893' #TrackingRef '- spiro2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H48 Si' _chemical_melting_point ? _exptl_crystal_description ? _exptl_crystal_colour ? _diffrn_ambient_temperature 120(2) _chemical_formula_weight 556.87 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_int_tables_number 15 _chemical_absolute_configuration ? 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 24.689(8) _cell_length_b 15.373(5) _cell_length_c 29.430(10) _cell_angle_alpha 90.0000(11) _cell_angle_beta 107.1954(14) _cell_angle_gamma 90.0000(11) _cell_volume 10671(6) _cell_formula_units_Z 12 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 9294 _cell_measurement_theta_min 3.0402 _cell_measurement_theta_max 27.4835 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.040 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3624 _exptl_absorpt_coefficient_mu 0.090 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9735 _exptl_absorpt_correction_T_max 0.9735 _exptl_absorpt_process_details ; Jacobson, R. (1998), Rigaku, Private communication ; _exptl_special_details ; ? ; _diffrn_source_power 2.0000 _diffrn_source_voltage 50.0000 _diffrn_source_current 40.0000 _diffrn_radiation_probe ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71070 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector CCD _diffrn_measurement_device ; Mercury CCD (2x2 bin mode) ; _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 14.5666 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33325 _diffrn_reflns_av_R_equivalents 0.0354 _diffrn_reflns_av_sigmaI/netI 0.0446 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 24.99 _reflns_number_total 9294 _reflns_number_gt 7822 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2000)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The high residual density could not be modeled probably due to the disordered solvent molecules. Platon SQUEEZE program was used. ; _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^)+(0.1914P)^2^+46.5284P] 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 9294 _refine_ls_number_parameters 598 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.1117 _refine_ls_R_factor_gt 0.1011 _refine_ls_wR_factor_ref 0.3082 _refine_ls_wR_factor_gt 0.2964 _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Si1 Si 0.26756(4) 0.44062(6) 0.13180(3) 0.0204(3) Uani 1 1 d . . . Si2 Si 0.0000 0.54806(9) 0.2500 0.0207(3) Uani 1 2 d S . . C1 C 0.19025(16) 0.4648(2) 0.10721(12) 0.0221(8) Uani 1 1 d . . . C2 C 0.14342(16) 0.4272(2) 0.11658(12) 0.0225(8) Uani 1 1 d . . . H1 H 0.1492 0.3843 0.1407 0.027 Uiso 1 1 calc R . . C3 C 0.08852(16) 0.4509(2) 0.09152(13) 0.0227(8) Uani 1 1 d . . . C4 C 0.08189(17) 0.5166(3) 0.05719(14) 0.0287(8) Uani 1 1 d . . . H2 H 0.0447 0.5347 0.0400 0.034 Uiso 1 1 calc R . . C5 C 0.12786(17) 0.5558(2) 0.04754(14) 0.0269(8) Uani 1 1 d . . . H3 H 0.1219 0.6004 0.0243 0.032 Uiso 1 1 calc R . . C6 C 0.18259(15) 0.5299(2) 0.07182(12) 0.0209(7) Uani 1 1 d . . . C7 C 0.23537(16) 0.5592(2) 0.06205(12) 0.0216(8) Uani 1 1 d . . . C8 C 0.23844(17) 0.6183(2) 0.02743(14) 0.0261(8) Uani 1 1 d . . . H4 H 0.2054 0.6488 0.0100 0.031 Uiso 1 1 calc R . . C9 C 0.28966(17) 0.6333(2) 0.01807(13) 0.0263(8) Uani 1 1 d . . . H5 H 0.2908 0.6736 -0.0061 0.032 Uiso 1 1 calc R . . C10 C 0.33939(16) 0.5908(2) 0.04308(13) 0.0244(8) Uani 1 1 d . . . C11 C 0.33619(16) 0.5341(2) 0.07929(13) 0.0228(8) Uani 1 1 d . . . H6 H 0.3697 0.5057 0.0976 0.027 Uiso 1 1 calc R . . C12 C 0.28587(15) 0.5180(2) 0.08938(12) 0.0217(8) Uani 1 1 d . . . C13 C 0.29895(15) 0.4503(2) 0.19760(13) 0.0235(8) Uani 1 1 d . . . C14 C 0.30078(16) 0.5191(3) 0.22864(13) 0.0272(8) Uani 1 1 d . . . H7 H 0.2867 0.5744 0.2161 0.033 Uiso 1 1 calc R . . C15 C 0.32302(18) 0.5089(3) 0.27827(14) 0.0327(9) Uani 1 1 d . . . C16 C 0.34280(19) 0.4267(3) 0.29453(14) 0.0366(10) Uani 1 1 d . . . H8 H 0.3573 0.4177 0.3279 0.044 Uiso 1 1 calc R . . C17 C 0.34244(19) 0.3572(3) 0.26450(14) 0.0344(9) Uani 1 1 d . . . H9 H 0.3567 0.3022 0.2773 0.041 Uiso 1 1 calc R . . C18 C 0.32096(16) 0.3685(2) 0.21543(13) 0.0255(8) Uani 1 1 d . . . C19 C 0.31845(15) 0.3005(2) 0.17910(13) 0.0233(8) Uani 1 1 d . . . C20 C 0.34087(17) 0.2171(2) 0.18794(14) 0.0280(8) Uani 1 1 d . . . H10 H 0.3593 0.1993 0.2197 0.034 Uiso 1 1 calc R . . C21 C 0.33642(17) 0.1594(2) 0.15049(14) 0.0284(8) Uani 1 1 d . . . H11 H 0.3520 0.1027 0.1572 0.034 Uiso 1 1 calc R . . C22 C 0.30971(16) 0.1826(2) 0.10342(13) 0.0268(8) Uani 1 1 d . . . C23 C 0.28680(15) 0.2667(2) 0.09509(13) 0.0236(8) Uani 1 1 d . . . H12 H 0.2680 0.2842 0.0634 0.028 Uiso 1 1 calc R . . C24 C 0.29080(15) 0.3251(2) 0.13195(13) 0.0216(7) Uani 1 1 d . . . C25 C 0.03640(16) 0.4041(2) 0.09798(13) 0.0254(8) Uani 1 1 d . . . C26 C 0.04892(18) 0.3565(3) 0.14518(14) 0.0322(9) Uani 1 1 d . . . H13 H 0.0139 0.3309 0.1483 0.048 Uiso 1 1 calc R . . H14 H 0.0643 0.3976 0.1713 0.048 Uiso 1 1 calc R . . H15 H 0.0767 0.3103 0.1464 0.048 Uiso 1 1 calc R . . C27 C 0.0170(2) 0.3370(3) 0.05779(15) 0.0391(10) Uani 1 1 d . . . H16 H 0.0480 0.2963 0.0592 0.059 Uiso 1 1 calc R . . H17 H 0.0064 0.3669 0.0270 0.059 Uiso 1 1 calc R . . H18 H -0.0157 0.3048 0.0614 0.059 Uiso 1 1 calc R . . C28 C -0.01234(18) 0.4690(3) 0.09431(16) 0.0341(9) Uani 1 1 d . . . H19 H -0.0446 0.4384 0.1000 0.051 Uiso 1 1 calc R . . H20 H -0.0240 0.4950 0.0625 0.051 Uiso 1 1 calc R . . H21 H 0.0006 0.5149 0.1182 0.051 Uiso 1 1 calc R . . C29 C 0.39482(17) 0.6009(3) 0.02993(14) 0.0292(9) Uani 1 1 d . . . C30 C 0.4022(2) 0.5203(3) 0.00120(18) 0.0451(12) Uani 1 1 d . . . H22 H 0.3703 0.5166 -0.0280 0.068 Uiso 1 1 calc R . . H23 H 0.4031 0.4678 0.0203 0.068 Uiso 1 1 calc R . . H24 H 0.4377 0.5252 -0.0070 0.068 Uiso 1 1 calc R . . C31 C 0.44564(18) 0.6077(3) 0.07435(16) 0.0375(10) Uani 1 1 d . . . H25 H 0.4398 0.6560 0.0941 0.056 Uiso 1 1 calc R . . H26 H 0.4801 0.6181 0.0650 0.056 Uiso 1 1 calc R . . H27 H 0.4497 0.5533 0.0924 0.056 Uiso 1 1 calc R . . C32 C 0.39386(19) 0.6822(3) -0.00065(17) 0.0409(11) Uani 1 1 d . . . H28 H 0.3641 0.6760 -0.0311 0.061 Uiso 1 1 calc R . . H29 H 0.4307 0.6889 -0.0065 0.061 Uiso 1 1 calc R . . H30 H 0.3861 0.7337 0.0161 0.061 Uiso 1 1 calc R . . C33 C 0.3283(2) 0.5841(3) 0.31344(15) 0.0395(10) Uani 1 1 d . . . C34 C 0.2985(3) 0.6673(4) 0.29022(19) 0.0589(15) Uani 1 1 d . . . H31 H 0.2994 0.7106 0.3149 0.088 Uiso 1 1 calc R . . H32 H 0.2590 0.6541 0.2727 0.088 Uiso 1 1 calc R . . H33 H 0.3179 0.6906 0.2683 0.088 Uiso 1 1 calc R . . C35 C 0.3002(3) 0.5583(4) 0.35184(18) 0.0577(14) Uani 1 1 d . . . H34 H 0.3202 0.5084 0.3699 0.087 Uiso 1 1 calc R . . H35 H 0.2604 0.5428 0.3366 0.087 Uiso 1 1 calc R . . H36 H 0.3020 0.6075 0.3735 0.087 Uiso 1 1 calc R . . C36 C 0.3907(3) 0.6048(4) 0.3359(2) 0.0693(17) Uani 1 1 d . . . H37 H 0.4100 0.5539 0.3534 0.104 Uiso 1 1 calc R . . H38 H 0.3944 0.6539 0.3579 0.104 Uiso 1 1 calc R . . H39 H 0.4079 0.6201 0.3109 0.104 Uiso 1 1 calc R . . C37 C 0.3051(2) 0.1212(3) 0.06159(14) 0.0363(10) Uani 1 1 d . . . C38 C 0.3266(2) 0.1658(4) 0.02341(18) 0.0527(14) Uani 1 1 d . . . H40 H 0.3044 0.2186 0.0124 0.079 Uiso 1 1 calc R . . H41 H 0.3223 0.1260 -0.0034 0.079 Uiso 1 1 calc R . . H42 H 0.3666 0.1811 0.0370 0.079 Uiso 1 1 calc R . . C39 C 0.2439(2) 0.0958(4) 0.03862(19) 0.0543(14) Uani 1 1 d . . . H43 H 0.2292 0.0663 0.0621 0.082 Uiso 1 1 calc R . . H44 H 0.2415 0.0565 0.0119 0.082 Uiso 1 1 calc R . . H45 H 0.2213 0.1481 0.0271 0.082 Uiso 1 1 calc R . . C40 C 0.3427(4) 0.0417(5) 0.0768(2) 0.102(3) Uani 1 1 d . . . H46 H 0.3794 0.0594 0.0984 0.153 Uiso 1 1 calc R . . H47 H 0.3485 0.0137 0.0487 0.153 Uiso 1 1 calc R . . H48 H 0.3245 0.0005 0.0931 0.153 Uiso 1 1 calc R . . C41 C 0.02441(15) 0.6120(2) 0.20555(12) 0.0224(8) Uani 1 1 d . . . C42 C -0.00240(16) 0.6770(2) 0.17375(12) 0.0234(8) Uani 1 1 d . . . H49 H -0.0393 0.6955 0.1731 0.028 Uiso 1 1 calc R . . C43 C 0.02405(16) 0.7159(2) 0.14266(13) 0.0252(8) Uani 1 1 d . . . C44 C 0.07876(17) 0.6871(2) 0.14506(13) 0.0266(8) Uani 1 1 d . . . H50 H 0.0975 0.7122 0.1243 0.032 Uiso 1 1 calc R . . C45 C 0.10618(16) 0.6234(2) 0.17667(13) 0.0257(8) Uani 1 1 d . . . H51 H 0.1433 0.6055 0.1775 0.031 Uiso 1 1 calc R . . C46 C 0.07957(16) 0.5851(2) 0.20744(12) 0.0224(8) Uani 1 1 d . . . C47 C 0.10408(16) 0.5160(2) 0.24243(13) 0.0245(8) Uani 1 1 d . . . C48 C 0.15733(17) 0.4789(3) 0.24985(14) 0.0291(8) Uani 1 1 d . . . H52 H 0.1815 0.4990 0.2322 0.035 Uiso 1 1 calc R . . C49 C 0.17532(18) 0.4131(3) 0.28272(14) 0.0339(9) Uani 1 1 d . . . H53 H 0.2118 0.3885 0.2871 0.041 Uiso 1 1 calc R . . C50 C 0.14162(19) 0.3811(3) 0.30981(15) 0.0372(10) Uani 1 1 d . A . C51 C 0.08802(17) 0.4199(3) 0.30218(14) 0.0307(9) Uani 1 1 d . . . H54 H 0.0642 0.4002 0.3202 0.037 Uiso 1 1 calc R . . C52 C 0.06881(16) 0.4858(2) 0.26924(13) 0.0237(8) Uani 1 1 d . . . C53 C -0.00529(17) 0.7830(3) 0.10531(13) 0.0280(8) Uani 1 1 d . . . C54 C -0.06239(18) 0.8130(3) 0.11099(15) 0.0344(9) Uani 1 1 d . . . H55 H -0.0873 0.7625 0.1089 0.052 Uiso 1 1 calc R . . H56 H -0.0803 0.8544 0.0857 0.052 Uiso 1 1 calc R . . H57 H -0.0560 0.8412 0.1420 0.052 Uiso 1 1 calc R . . C55 C 0.0323(2) 0.8646(3) 0.10950(16) 0.0375(10) Uani 1 1 d . . . H58 H 0.0119 0.9089 0.0870 0.056 Uiso 1 1 calc R . . H59 H 0.0674 0.8490 0.1022 0.056 Uiso 1 1 calc R . . H60 H 0.0417 0.8876 0.1419 0.056 Uiso 1 1 calc R . . C56 C -0.01494(18) 0.7421(3) 0.05642(14) 0.0336(9) Uani 1 1 d . . . H61 H -0.0383 0.6897 0.0539 0.050 Uiso 1 1 calc R . . H62 H 0.0217 0.7263 0.0520 0.050 Uiso 1 1 calc R . . H63 H -0.0344 0.7838 0.0318 0.050 Uiso 1 1 calc R . . C57 C 0.1634(2) 0.3094(4) 0.34523(17) 0.0623(17) Uani 1 1 d D . . C68 C 0.1296(5) 0.2995(9) 0.3805(3) 0.020(3) Uani 0.468(11) 1 d PD A 1 H64 H 0.1236 0.3569 0.3927 0.030 Uiso 0.468(11) 1 calc PR A 1 H65 H 0.1506 0.2625 0.4070 0.030 Uiso 0.468(11) 1 calc PR A 1 H66 H 0.0929 0.2727 0.3646 0.030 Uiso 0.468(11) 1 calc PR A 1 C69 C 0.2222(3) 0.3372(7) 0.3783(3) 0.053(3) Uani 0.468(11) 1 d PD A 1 H67 H 0.2183 0.3913 0.3947 0.079 Uiso 0.468(11) 1 calc PR A 1 H68 H 0.2482 0.3466 0.3592 0.079 Uiso 0.468(11) 1 calc PR A 1 H69 H 0.2372 0.2914 0.4018 0.079 Uiso 0.468(11) 1 calc PR A 1 C70 C 0.1246(5) 0.2334(6) 0.3207(4) 0.118(8) Uani 0.532(11) 1 d PD A 2 H70 H 0.0848 0.2497 0.3156 0.176 Uiso 0.532(11) 1 calc PR A 2 H71 H 0.1334 0.1816 0.3409 0.176 Uiso 0.532(11) 1 calc PR A 2 H72 H 0.1308 0.2210 0.2899 0.176 Uiso 0.532(11) 1 calc PR A 2 C71 C 0.1731(6) 0.2259(5) 0.3218(4) 0.055(4) Uani 0.468(11) 1 d PD A 1 H73 H 0.1955 0.2380 0.3001 0.083 Uiso 0.468(11) 1 calc PR A 1 H74 H 0.1364 0.2010 0.3039 0.083 Uiso 0.468(11) 1 calc PR A 1 H75 H 0.1935 0.1846 0.3462 0.083 Uiso 0.468(11) 1 calc PR A 1 C72 C 0.2200(3) 0.2678(7) 0.3479(4) 0.057(3) Uani 0.532(11) 1 d PD A 2 H76 H 0.2282 0.2215 0.3718 0.085 Uiso 0.532(11) 1 calc PR A 2 H77 H 0.2500 0.3119 0.3567 0.085 Uiso 0.532(11) 1 calc PR A 2 H78 H 0.2185 0.2432 0.3168 0.085 Uiso 0.532(11) 1 calc PR A 2 C73 C 0.1477(6) 0.3130(12) 0.3914(3) 0.052(4) Uani 0.532(11) 1 d PD A 2 H79 H 0.1103 0.3398 0.3856 0.078 Uiso 0.532(11) 1 calc PR A 2 H80 H 0.1760 0.3476 0.4149 0.078 Uiso 0.532(11) 1 calc PR A 2 H81 H 0.1469 0.2538 0.4037 0.078 Uiso 0.532(11) 1 calc PR A 2 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 0.0237(5) 0.0198(5) 0.0177(5) 0.0029(4) 0.0060(4) 0.0011(4) Si2 0.0244(7) 0.0238(7) 0.0158(7) 0.000 0.0087(5) 0.000 C1 0.0290(19) 0.0189(17) 0.0191(17) -0.0011(14) 0.0081(15) 0.0023(14) C2 0.0285(19) 0.0210(17) 0.0193(17) 0.0013(14) 0.0091(15) 0.0014(14) C3 0.029(2) 0.0202(17) 0.0194(17) -0.0021(14) 0.0081(15) 0.0000(14) C4 0.0265(19) 0.030(2) 0.028(2) 0.0057(16) 0.0061(16) 0.0041(16) C5 0.031(2) 0.0222(18) 0.0268(19) 0.0082(15) 0.0080(16) 0.0042(15) C6 0.0274(19) 0.0172(16) 0.0188(17) -0.0010(13) 0.0077(14) 0.0014(14) C7 0.031(2) 0.0166(16) 0.0175(17) -0.0011(13) 0.0075(15) 0.0004(14) C8 0.033(2) 0.0178(17) 0.0272(19) 0.0022(14) 0.0087(16) 0.0022(15) C9 0.035(2) 0.0197(17) 0.0258(19) 0.0041(14) 0.0107(16) -0.0039(15) C10 0.031(2) 0.0192(17) 0.0229(18) -0.0034(14) 0.0083(15) -0.0061(15) C11 0.0273(19) 0.0196(17) 0.0205(18) -0.0030(14) 0.0057(15) -0.0025(14) C12 0.0281(19) 0.0179(17) 0.0190(17) -0.0020(13) 0.0070(15) -0.0004(14) C13 0.0233(18) 0.0260(19) 0.0216(18) 0.0033(14) 0.0071(15) 0.0005(14) C14 0.030(2) 0.028(2) 0.0243(19) 0.0005(15) 0.0102(16) -0.0003(15) C15 0.033(2) 0.039(2) 0.025(2) -0.0047(17) 0.0085(17) -0.0010(17) C16 0.044(2) 0.043(2) 0.0185(19) -0.0012(17) 0.0031(17) 0.0056(19) C17 0.043(2) 0.035(2) 0.0209(19) 0.0056(16) 0.0026(17) 0.0098(18) C18 0.0262(19) 0.0288(19) 0.0205(18) 0.0021(15) 0.0056(15) 0.0010(15) C19 0.0248(18) 0.0248(18) 0.0192(18) 0.0031(14) 0.0048(14) 0.0003(14) C20 0.032(2) 0.0272(19) 0.0230(19) 0.0069(15) 0.0046(16) 0.0048(16) C21 0.034(2) 0.0205(18) 0.028(2) 0.0043(15) 0.0050(16) 0.0048(15) C22 0.029(2) 0.0241(19) 0.0258(19) 0.0007(15) 0.0059(16) 0.0026(15) C23 0.0231(18) 0.0265(19) 0.0192(17) 0.0037(14) 0.0033(14) 0.0003(15) C24 0.0203(17) 0.0222(17) 0.0221(18) 0.0040(14) 0.0063(14) 0.0005(14) C25 0.028(2) 0.0256(19) 0.0224(18) -0.0037(15) 0.0079(15) -0.0022(15) C26 0.034(2) 0.033(2) 0.030(2) 0.0037(17) 0.0105(17) -0.0054(17) C27 0.049(3) 0.035(2) 0.033(2) -0.0109(19) 0.012(2) -0.015(2) C28 0.031(2) 0.034(2) 0.040(2) 0.0014(18) 0.0138(18) -0.0009(17) C29 0.034(2) 0.030(2) 0.0260(19) 0.0008(16) 0.0136(17) -0.0067(16) C30 0.050(3) 0.045(3) 0.050(3) -0.011(2) 0.031(2) -0.008(2) C31 0.030(2) 0.045(3) 0.038(2) 0.0036(19) 0.0118(18) -0.0062(18) C32 0.036(2) 0.047(3) 0.042(3) 0.014(2) 0.016(2) -0.008(2) C33 0.050(3) 0.043(2) 0.026(2) -0.0091(18) 0.0115(19) -0.002(2) C34 0.085(4) 0.052(3) 0.040(3) -0.014(2) 0.020(3) 0.014(3) C35 0.084(4) 0.061(3) 0.033(3) -0.010(2) 0.026(3) 0.001(3) C36 0.057(3) 0.061(4) 0.080(4) -0.029(3) 0.004(3) -0.004(3) C37 0.051(3) 0.029(2) 0.024(2) -0.0022(16) 0.0034(18) 0.0106(19) C38 0.041(3) 0.077(4) 0.044(3) -0.029(3) 0.018(2) -0.015(2) C39 0.067(3) 0.056(3) 0.049(3) -0.029(2) 0.031(3) -0.031(3) C40 0.179(8) 0.068(4) 0.036(3) -0.015(3) -0.006(4) 0.075(5) C41 0.0266(19) 0.0262(18) 0.0154(16) -0.0033(14) 0.0077(14) -0.0013(15) C42 0.0278(19) 0.0264(18) 0.0168(17) -0.0022(14) 0.0078(14) -0.0007(15) C43 0.032(2) 0.0228(18) 0.0209(18) -0.0037(14) 0.0086(15) -0.0053(15) C44 0.032(2) 0.0286(19) 0.0225(18) -0.0029(15) 0.0133(16) -0.0077(16) C45 0.0258(19) 0.0293(19) 0.0240(18) -0.0052(15) 0.0106(15) -0.0043(15) C46 0.0294(19) 0.0231(18) 0.0152(16) -0.0050(14) 0.0073(14) -0.0043(15) C47 0.0267(19) 0.0269(19) 0.0202(18) -0.0066(15) 0.0075(15) -0.0027(15) C48 0.027(2) 0.035(2) 0.026(2) -0.0023(16) 0.0093(16) -0.0009(16) C49 0.030(2) 0.042(2) 0.030(2) 0.0017(18) 0.0096(17) 0.0074(18) C50 0.039(2) 0.046(3) 0.028(2) 0.0086(19) 0.0132(18) 0.0117(19) C51 0.032(2) 0.037(2) 0.026(2) 0.0054(17) 0.0139(16) 0.0048(17) C52 0.0274(19) 0.0263(18) 0.0185(17) -0.0038(14) 0.0085(15) -0.0010(15) C53 0.032(2) 0.029(2) 0.0236(19) 0.0020(15) 0.0096(16) -0.0034(16) C54 0.037(2) 0.035(2) 0.030(2) 0.0084(17) 0.0087(18) 0.0033(18) C55 0.043(2) 0.031(2) 0.036(2) 0.0085(18) 0.0078(19) -0.0059(18) C56 0.036(2) 0.045(2) 0.0208(19) 0.0032(17) 0.0104(17) -0.0060(18) C57 0.071(4) 0.066(4) 0.061(3) 0.035(3) 0.037(3) 0.043(3) C68 0.030(6) 0.010(4) 0.014(4) 0.003(4) -0.005(5) 0.002(4) C69 0.052(7) 0.062(7) 0.046(6) 0.028(5) 0.016(5) 0.018(5) C70 0.126(14) 0.140(16) 0.110(12) 0.091(12) 0.070(11) 0.094(13) C71 0.082(10) 0.044(6) 0.048(6) 0.014(5) 0.030(6) 0.031(6) C72 0.059(7) 0.049(6) 0.063(7) 0.019(5) 0.019(5) 0.019(5) C73 0.054(9) 0.051(10) 0.044(7) 0.010(6) 0.004(7) 0.010(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si1 C24 1.866(4) . ? Si1 C13 1.867(4) . ? Si1 C1 1.868(4) . ? Si1 C12 1.874(4) . ? Si2 C41 1.873(4) 2 ? Si2 C41 1.873(4) . ? Si2 C52 1.885(4) 2 ? Si2 C52 1.885(4) . ? C1 C2 1.391(5) . ? C1 C6 1.415(5) . ? C2 C3 1.387(5) . ? C2 H1 0.9500 . ? C3 C4 1.403(5) . ? C3 C25 1.535(5) . ? C4 C5 1.387(6) . ? C4 H2 0.9500 . ? C5 C6 1.387(5) . ? C5 H3 0.9500 . ? C6 C7 1.485(5) . ? C7 C8 1.384(5) . ? C7 C12 1.417(5) . ? C8 C9 1.391(6) . ? C8 H4 0.9500 . ? C9 C10 1.393(6) . ? C9 H5 0.9500 . ? C10 C11 1.396(5) . ? C10 C29 1.536(5) . ? C11 C12 1.382(5) . ? C11 H6 0.9500 . ? C13 C14 1.390(5) . ? C13 C18 1.409(5) . ? C14 C15 1.409(6) . ? C14 H7 0.9500 . ? C15 C16 1.387(6) . ? C15 C33 1.532(6) . ? C16 C17 1.385(6) . ? C16 H8 0.9500 . ? C17 C18 1.394(5) . ? C17 H9 0.9500 . ? C18 C19 1.483(5) . ? C19 C20 1.390(5) . ? C19 C24 1.405(5) . ? C20 C21 1.394(5) . ? C20 H10 0.9500 . ? C21 C22 1.393(5) . ? C21 H11 0.9500 . ? C22 C23 1.404(5) . ? C22 C37 1.528(5) . ? C23 C24 1.389(5) . ? C23 H12 0.9500 . ? C25 C26 1.518(5) . ? C25 C27 1.535(5) . ? C25 C28 1.543(5) . ? C26 H13 0.9800 . ? C26 H14 0.9800 . ? C26 H15 0.9800 . ? C27 H16 0.9800 . ? C27 H17 0.9800 . ? C27 H18 0.9800 . ? C28 H19 0.9800 . ? C28 H20 0.9800 . ? C28 H21 0.9800 . ? C29 C31 1.525(6) . ? C29 C32 1.536(6) . ? C29 C30 1.541(6) . ? C30 H22 0.9800 . ? C30 H23 0.9800 . ? C30 H24 0.9800 . ? C31 H25 0.9800 . ? C31 H26 0.9800 . ? C31 H27 0.9800 . ? C32 H28 0.9800 . ? C32 H29 0.9800 . ? C32 H30 0.9800 . ? C33 C36 1.520(7) . ? C33 C34 1.532(7) . ? C33 C35 1.543(7) . ? C34 H31 0.9800 . ? C34 H32 0.9800 . ? C34 H33 0.9800 . ? C35 H34 0.9800 . ? C35 H35 0.9800 . ? C35 H36 0.9800 . ? C36 H37 0.9800 . ? C36 H38 0.9800 . ? C36 H39 0.9800 . ? C37 C39 1.514(7) . ? C37 C40 1.520(7) . ? C37 C38 1.537(7) . ? C38 H40 0.9800 . ? C38 H41 0.9800 . ? C38 H42 0.9800 . ? C39 H43 0.9800 . ? C39 H44 0.9800 . ? C39 H45 0.9800 . ? C40 H46 0.9800 . ? C40 H47 0.9800 . ? C40 H48 0.9800 . ? C41 C42 1.396(5) . ? C41 C46 1.408(5) . ? C42 C43 1.405(5) . ? C42 H49 0.9500 . ? C43 C44 1.403(6) . ? C43 C53 1.526(5) . ? C44 C45 1.382(6) . ? C44 H50 0.9500 . ? C45 C46 1.396(5) . ? C45 H51 0.9500 . ? C46 C47 1.479(5) . ? C47 C48 1.390(5) . ? C47 C52 1.415(5) . ? C48 C49 1.380(6) . ? C48 H52 0.9500 . ? C49 C50 1.400(6) . ? C49 H53 0.9500 . ? C50 C51 1.408(6) . ? C50 C57 1.504(6) . ? C51 C52 1.386(5) . ? C51 H54 0.9500 . ? C53 C56 1.523(5) . ? C53 C54 1.539(6) . ? C53 C55 1.544(5) . ? C54 H55 0.9800 . ? C54 H56 0.9800 . ? C54 H57 0.9800 . ? C55 H58 0.9800 . ? C55 H59 0.9800 . ? C55 H60 0.9800 . ? C56 H61 0.9800 . ? C56 H62 0.9800 . ? C56 H63 0.9800 . ? C57 C71 1.508(4) . ? C57 C72 1.518(4) . ? C57 C68 1.520(4) . ? C57 C73 1.521(4) . ? C57 C70 1.548(4) . ? C57 C69 1.550(4) . ? C68 H64 0.9800 . ? C68 H65 0.9800 . ? C68 H66 0.9800 . ? C69 H67 0.9800 . ? C69 H68 0.9800 . ? C69 H69 0.9800 . ? C70 H70 0.9800 . ? C70 H71 0.9800 . ? C70 H72 0.9800 . ? C71 H73 0.9800 . ? C71 H74 0.9800 . ? C71 H75 0.9800 . ? C72 H76 0.9800 . ? C72 H77 0.9800 . ? C72 H78 0.9800 . ? C73 H79 0.9800 . ? C73 H80 0.9800 . ? C73 H81 0.9800 . ? 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 C24 Si1 C13 92.31(16) . . ? C24 Si1 C1 117.96(16) . . ? C13 Si1 C1 116.70(16) . . ? C24 Si1 C12 118.13(16) . . ? C13 Si1 C12 122.16(16) . . ? C1 Si1 C12 92.04(16) . . ? C41 Si2 C41 116.7(2) 2 . ? C41 Si2 C52 91.64(16) 2 2 ? C41 Si2 C52 120.28(15) . 2 ? C41 Si2 C52 120.27(15) 2 . ? C41 Si2 C52 91.64(16) . . ? C52 Si2 C52 119.0(2) 2 . ? C2 C1 C6 120.1(3) . . ? C2 C1 Si1 130.9(3) . . ? C6 C1 Si1 109.0(3) . . ? C3 C2 C1 121.7(3) . . ? C3 C2 H1 119.2 . . ? C1 C2 H1 119.2 . . ? C2 C3 C4 117.3(3) . . ? C2 C3 C25 122.3(3) . . ? C4 C3 C25 120.2(3) . . ? C5 C4 C3 122.1(4) . . ? C5 C4 H2 118.9 . . ? C3 C4 H2 118.9 . . ? C4 C5 C6 120.1(3) . . ? C4 C5 H3 120.0 . . ? C6 C5 H3 120.0 . . ? C5 C6 C1 118.7(3) . . ? C5 C6 C7 126.1(3) . . ? C1 C6 C7 115.0(3) . . ? C8 C7 C12 118.7(3) . . ? C8 C7 C6 125.7(3) . . ? C12 C7 C6 115.5(3) . . ? C7 C8 C9 120.4(4) . . ? C7 C8 H4 119.8 . . ? C9 C8 H4 119.8 . . ? C8 C9 C10 121.9(3) . . ? C8 C9 H5 119.0 . . ? C10 C9 H5 119.0 . . ? C9 C10 C11 117.1(3) . . ? C9 C10 C29 122.0(3) . . ? C11 C10 C29 120.7(3) . . ? C12 C11 C10 122.2(3) . . ? C12 C11 H6 118.9 . . ? C10 C11 H6 118.9 . . ? C11 C12 C7 119.6(3) . . ? C11 C12 Si1 131.7(3) . . ? C7 C12 Si1 108.4(3) . . ? C14 C13 C18 120.1(3) . . ? C14 C13 Si1 131.7(3) . . ? C18 C13 Si1 108.1(3) . . ? C13 C14 C15 121.6(4) . . ? C13 C14 H7 119.2 . . ? C15 C14 H7 119.2 . . ? C16 C15 C14 116.7(4) . . ? C16 C15 C33 120.2(4) . . ? C14 C15 C33 123.0(4) . . ? C17 C16 C15 123.2(4) . . ? C17 C16 H8 118.4 . . ? C15 C16 H8 118.4 . . ? C16 C17 C18 119.6(4) . . ? C16 C17 H9 120.2 . . ? C18 C17 H9 120.2 . . ? C17 C18 C13 118.9(4) . . ? C17 C18 C19 125.5(3) . . ? C13 C18 C19 115.6(3) . . ? C20 C19 C24 118.9(3) . . ? C20 C19 C18 125.8(3) . . ? C24 C19 C18 115.2(3) . . ? C19 C20 C21 120.3(3) . . ? C19 C20 H10 119.8 . . ? C21 C20 H10 119.8 . . ? C22 C21 C20 121.8(3) . . ? C22 C21 H11 119.1 . . ? C20 C21 H11 119.1 . . ? C21 C22 C23 117.2(3) . . ? C21 C22 C37 122.9(3) . . ? C23 C22 C37 119.9(3) . . ? C24 C23 C22 121.8(3) . . ? C24 C23 H12 119.1 . . ? C22 C23 H12 119.1 . . ? C23 C24 C19 119.9(3) . . ? C23 C24 Si1 131.5(3) . . ? C19 C24 Si1 108.5(3) . . ? C26 C25 C3 112.8(3) . . ? C26 C25 C27 108.3(3) . . ? C3 C25 C27 107.6(3) . . ? C26 C25 C28 108.6(3) . . ? C3 C25 C28 110.7(3) . . ? C27 C25 C28 108.8(3) . . ? C25 C26 H13 109.5 . . ? C25 C26 H14 109.5 . . ? H13 C26 H14 109.5 . . ? C25 C26 H15 109.5 . . ? H13 C26 H15 109.5 . . ? H14 C26 H15 109.5 . . ? C25 C27 H16 109.5 . . ? C25 C27 H17 109.5 . . ? H16 C27 H17 109.5 . . ? C25 C27 H18 109.5 . . ? H16 C27 H18 109.5 . . ? H17 C27 H18 109.5 . . ? C25 C28 H19 109.5 . . ? C25 C28 H20 109.5 . . ? H19 C28 H20 109.5 . . ? C25 C28 H21 109.5 . . ? H19 C28 H21 109.5 . . ? H20 C28 H21 109.5 . . ? C31 C29 C10 111.1(3) . . ? C31 C29 C32 108.2(3) . . ? C10 C29 C32 111.7(3) . . ? C31 C29 C30 109.0(4) . . ? C10 C29 C30 108.3(3) . . ? C32 C29 C30 108.5(4) . . ? C29 C30 H22 109.5 . . ? C29 C30 H23 109.5 . . ? H22 C30 H23 109.5 . . ? C29 C30 H24 109.5 . . ? H22 C30 H24 109.5 . . ? H23 C30 H24 109.5 . . ? C29 C31 H25 109.5 . . ? C29 C31 H26 109.5 . . ? H25 C31 H26 109.5 . . ? C29 C31 H27 109.5 . . ? H25 C31 H27 109.5 . . ? H26 C31 H27 109.5 . . ? C29 C32 H28 109.5 . . ? C29 C32 H29 109.5 . . ? H28 C32 H29 109.5 . . ? C29 C32 H30 109.5 . . ? H28 C32 H30 109.5 . . ? H29 C32 H30 109.5 . . ? C36 C33 C15 108.9(4) . . ? C36 C33 C34 108.1(5) . . ? C15 C33 C34 113.3(4) . . ? C36 C33 C35 110.7(5) . . ? C15 C33 C35 109.5(4) . . ? C34 C33 C35 106.3(4) . . ? C33 C34 H31 109.5 . . ? C33 C34 H32 109.5 . . ? H31 C34 H32 109.5 . . ? C33 C34 H33 109.5 . . ? H31 C34 H33 109.5 . . ? H32 C34 H33 109.5 . . ? C33 C35 H34 109.5 . . ? C33 C35 H35 109.5 . . ? H34 C35 H35 109.5 . . ? C33 C35 H36 109.5 . . ? H34 C35 H36 109.5 . . ? H35 C35 H36 109.5 . . ? C33 C36 H37 109.5 . . ? C33 C36 H38 109.5 . . ? H37 C36 H38 109.5 . . ? C33 C36 H39 109.5 . . ? H37 C36 H39 109.5 . . ? H38 C36 H39 109.5 . . ? C39 C37 C40 111.5(5) . . ? C39 C37 C22 110.2(4) . . ? C40 C37 C22 111.5(4) . . ? C39 C37 C38 107.6(4) . . ? C40 C37 C38 105.2(5) . . ? C22 C37 C38 110.7(4) . . ? C37 C38 H40 109.5 . . ? C37 C38 H41 109.5 . . ? H40 C38 H41 109.5 . . ? C37 C38 H42 109.5 . . ? H40 C38 H42 109.5 . . ? H41 C38 H42 109.5 . . ? C37 C39 H43 109.5 . . ? C37 C39 H44 109.5 . . ? H43 C39 H44 109.5 . . ? C37 C39 H45 109.5 . . ? H43 C39 H45 109.5 . . ? H44 C39 H45 109.5 . . ? C37 C40 H46 109.5 . . ? C37 C40 H47 109.5 . . ? H46 C40 H47 109.5 . . ? C37 C40 H48 109.5 . . ? H46 C40 H48 109.5 . . ? H47 C40 H48 109.5 . . ? C42 C41 C46 119.9(3) . . ? C42 C41 Si2 131.1(3) . . ? C46 C41 Si2 109.0(3) . . ? C41 C42 C43 121.4(3) . . ? C41 C42 H49 119.3 . . ? C43 C42 H49 119.3 . . ? C44 C43 C42 117.3(3) . . ? C44 C43 C53 119.6(3) . . ? C42 C43 C53 122.9(3) . . ? C45 C44 C43 122.0(3) . . ? C45 C44 H50 119.0 . . ? C43 C44 H50 119.0 . . ? C44 C45 C46 120.3(4) . . ? C44 C45 H51 119.9 . . ? C46 C45 H51 119.9 . . ? C45 C46 C41 119.0(3) . . ? C45 C46 C47 125.5(3) . . ? C41 C46 C47 115.5(3) . . ? C48 C47 C52 119.2(4) . . ? C48 C47 C46 125.3(3) . . ? C52 C47 C46 115.5(3) . . ? C49 C48 C47 120.3(4) . . ? C49 C48 H52 119.9 . . ? C47 C48 H52 119.9 . . ? C48 C49 C50 122.3(4) . . ? C48 C49 H53 118.9 . . ? C50 C49 H53 118.9 . . ? C49 C50 C51 116.7(4) . . ? C49 C50 C57 120.1(4) . . ? C51 C50 C57 123.2(4) . . ? C52 C51 C50 122.2(4) . . ? C52 C51 H54 118.9 . . ? C50 C51 H54 118.9 . . ? C51 C52 C47 119.4(3) . . ? C51 C52 Si2 132.3(3) . . ? C47 C52 Si2 108.3(3) . . ? C56 C53 C43 108.0(3) . . ? C56 C53 C54 109.5(3) . . ? C43 C53 C54 112.3(3) . . ? C56 C53 C55 109.5(3) . . ? C43 C53 C55 110.2(3) . . ? C54 C53 C55 107.3(3) . . ? C53 C54 H55 109.5 . . ? C53 C54 H56 109.5 . . ? H55 C54 H56 109.5 . . ? C53 C54 H57 109.5 . . ? H55 C54 H57 109.5 . . ? H56 C54 H57 109.5 . . ? C53 C55 H58 109.5 . . ? C53 C55 H59 109.5 . . ? H58 C55 H59 109.5 . . ? C53 C55 H60 109.5 . . ? H58 C55 H60 109.5 . . ? H59 C55 H60 109.5 . . ? C53 C56 H61 109.5 . . ? C53 C56 H62 109.5 . . ? H61 C56 H62 109.5 . . ? C53 C56 H63 109.5 . . ? H61 C56 H63 109.5 . . ? H62 C56 H63 109.5 . . ? C50 C57 C71 112.3(5) . . ? C50 C57 C72 118.6(5) . . ? C71 C57 C72 53.0(6) . . ? C50 C57 C68 113.0(6) . . ? C71 C57 C68 114.8(7) . . ? C72 C57 C68 127.3(7) . . ? C50 C57 C73 117.4(8) . . ? C71 C57 C73 123.8(9) . . ? C72 C57 C73 116.3(8) . . ? C68 C57 C73 19.4(6) . . ? C50 C57 C70 100.6(6) . . ? C71 C57 C70 46.0(7) . . ? C72 C57 C70 98.1(6) . . ? C68 C57 C70 81.6(7) . . ? C73 C57 C70 99.2(7) . . ? C50 C57 C69 108.0(5) . . ? C71 C57 C69 106.0(7) . . ? C72 C57 C69 53.6(6) . . ? C68 C57 C69 101.6(6) . . ? C73 C57 C69 82.4(7) . . ? C70 C57 C69 146.9(7) . . ? C57 C68 H64 109.5 . . ? C57 C68 H65 109.5 . . ? H64 C68 H65 109.5 . . ? C57 C68 H66 109.5 . . ? H64 C68 H66 109.5 . . ? H65 C68 H66 109.5 . . ? C57 C69 H67 109.5 . . ? C57 C69 H68 109.5 . . ? H67 C69 H68 109.5 . . ? C57 C69 H69 109.5 . . ? H67 C69 H69 109.5 . . ? H68 C69 H69 109.5 . . ? C57 C70 H70 109.5 . . ? C57 C70 H71 109.5 . . ? H70 C70 H71 109.5 . . ? C57 C70 H72 109.5 . . ? H70 C70 H72 109.5 . . ? H71 C70 H72 109.5 . . ? C57 C71 H73 109.5 . . ? C57 C71 H74 109.5 . . ? H73 C71 H74 109.5 . . ? C57 C71 H75 109.5 . . ? H73 C71 H75 109.5 . . ? H74 C71 H75 109.5 . . ? C57 C72 H76 109.5 . . ? C57 C72 H77 109.5 . . ? H76 C72 H77 109.5 . . ? C57 C72 H78 109.5 . . ? H76 C72 H78 109.5 . . ? H77 C72 H78 109.5 . . ? C57 C73 H79 109.5 . . ? C57 C73 H80 109.5 . . ? H79 C73 H80 109.5 . . ? C57 C73 H81 109.5 . . ? H79 C73 H81 109.5 . . ? H80 C73 H81 109.5 . . ? 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 C24 Si1 C1 C2 50.0(4) . . . . ? C13 Si1 C1 C2 -58.6(4) . . . . ? C12 Si1 C1 C2 173.5(3) . . . . ? C24 Si1 C1 C6 -126.4(2) . . . . ? C13 Si1 C1 C6 125.0(3) . . . . ? C12 Si1 C1 C6 -2.9(3) . . . . ? C6 C1 C2 C3 0.9(5) . . . . ? Si1 C1 C2 C3 -175.1(3) . . . . ? C1 C2 C3 C4 -2.0(5) . . . . ? C1 C2 C3 C25 173.9(3) . . . . ? C2 C3 C4 C5 1.2(6) . . . . ? C25 C3 C4 C5 -174.8(4) . . . . ? C3 C4 C5 C6 0.6(6) . . . . ? C4 C5 C6 C1 -1.7(5) . . . . ? C4 C5 C6 C7 173.4(3) . . . . ? C2 C1 C6 C5 1.0(5) . . . . ? Si1 C1 C6 C5 177.8(3) . . . . ? C2 C1 C6 C7 -174.7(3) . . . . ? Si1 C1 C6 C7 2.2(4) . . . . ? C5 C6 C7 C8 1.0(6) . . . . ? C1 C6 C7 C8 176.3(3) . . . . ? C5 C6 C7 C12 -175.2(3) . . . . ? C1 C6 C7 C12 0.0(4) . . . . ? C12 C7 C8 C9 3.4(5) . . . . ? C6 C7 C8 C9 -172.7(3) . . . . ? C7 C8 C9 C10 -0.7(6) . . . . ? C8 C9 C10 C11 -2.0(5) . . . . ? C8 C9 C10 C29 174.5(3) . . . . ? C9 C10 C11 C12 2.0(5) . . . . ? C29 C10 C11 C12 -174.5(3) . . . . ? C10 C11 C12 C7 0.7(5) . . . . ? C10 C11 C12 Si1 174.7(3) . . . . ? C8 C7 C12 C11 -3.5(5) . . . . ? C6 C7 C12 C11 173.1(3) . . . . ? C8 C7 C12 Si1 -178.7(3) . . . . ? C6 C7 C12 Si1 -2.2(4) . . . . ? C24 Si1 C12 C11 -48.2(4) . . . . ? C13 Si1 C12 C11 64.7(4) . . . . ? C1 Si1 C12 C11 -171.6(4) . . . . ? C24 Si1 C12 C7 126.3(2) . . . . ? C13 Si1 C12 C7 -120.8(3) . . . . ? C1 Si1 C12 C7 2.8(3) . . . . ? C24 Si1 C13 C14 -179.9(4) . . . . ? C1 Si1 C13 C14 -56.8(4) . . . . ? C12 Si1 C13 C14 54.5(4) . . . . ? C24 Si1 C13 C18 -3.4(3) . . . . ? C1 Si1 C13 C18 119.6(3) . . . . ? C12 Si1 C13 C18 -129.1(3) . . . . ? C18 C13 C14 C15 -1.6(6) . . . . ? Si1 C13 C14 C15 174.5(3) . . . . ? C13 C14 C15 C16 -0.2(6) . . . . ? C13 C14 C15 C33 177.1(4) . . . . ? C14 C15 C16 C17 1.3(7) . . . . ? C33 C15 C16 C17 -176.0(4) . . . . ? C15 C16 C17 C18 -0.5(7) . . . . ? C16 C17 C18 C13 -1.3(6) . . . . ? C16 C17 C18 C19 179.3(4) . . . . ? C14 C13 C18 C17 2.4(6) . . . . ? Si1 C13 C18 C17 -174.5(3) . . . . ? C14 C13 C18 C19 -178.2(3) . . . . ? Si1 C13 C18 C19 4.9(4) . . . . ? C17 C18 C19 C20 -5.2(6) . . . . ? C13 C18 C19 C20 175.4(4) . . . . ? C17 C18 C19 C24 175.1(4) . . . . ? C13 C18 C19 C24 -4.3(5) . . . . ? C24 C19 C20 C21 0.7(6) . . . . ? C18 C19 C20 C21 -179.1(4) . . . . ? C19 C20 C21 C22 0.0(6) . . . . ? C20 C21 C22 C23 -0.6(6) . . . . ? C20 C21 C22 C37 178.9(4) . . . . ? C21 C22 C23 C24 0.5(6) . . . . ? C37 C22 C23 C24 -178.9(4) . . . . ? C22 C23 C24 C19 0.1(5) . . . . ? C22 C23 C24 Si1 177.2(3) . . . . ? C20 C19 C24 C23 -0.7(5) . . . . ? C18 C19 C24 C23 179.1(3) . . . . ? C20 C19 C24 Si1 -178.4(3) . . . . ? C18 C19 C24 Si1 1.3(4) . . . . ? C13 Si1 C24 C23 -176.2(4) . . . . ? C1 Si1 C24 C23 61.7(4) . . . . ? C12 Si1 C24 C23 -47.5(4) . . . . ? C13 Si1 C24 C19 1.2(3) . . . . ? C1 Si1 C24 C19 -120.9(3) . . . . ? C12 Si1 C24 C19 129.9(3) . . . . ? C2 C3 C25 C26 21.9(5) . . . . ? C4 C3 C25 C26 -162.3(3) . . . . ? C2 C3 C25 C27 -97.5(4) . . . . ? C4 C3 C25 C27 78.3(4) . . . . ? C2 C3 C25 C28 143.8(4) . . . . ? C4 C3 C25 C28 -40.4(5) . . . . ? C9 C10 C29 C31 139.7(4) . . . . ? C11 C10 C29 C31 -43.9(5) . . . . ? C9 C10 C29 C32 18.8(5) . . . . ? C11 C10 C29 C32 -164.9(3) . . . . ? C9 C10 C29 C30 -100.6(4) . . . . ? C11 C10 C29 C30 75.7(4) . . . . ? C16 C15 C33 C36 66.1(6) . . . . ? C14 C15 C33 C36 -111.0(5) . . . . ? C16 C15 C33 C34 -173.5(4) . . . . ? C14 C15 C33 C34 9.3(6) . . . . ? C16 C15 C33 C35 -55.1(6) . . . . ? C14 C15 C33 C35 127.8(5) . . . . ? C21 C22 C37 C39 112.9(5) . . . . ? C23 C22 C37 C39 -67.6(5) . . . . ? C21 C22 C37 C40 -11.4(7) . . . . ? C23 C22 C37 C40 168.1(6) . . . . ? C21 C22 C37 C38 -128.1(4) . . . . ? C23 C22 C37 C38 51.3(5) . . . . ? C41 Si2 C41 C42 -54.6(3) 2 . . . ? C52 Si2 C41 C42 54.7(4) 2 . . . ? C52 Si2 C41 C42 -180.0(4) . . . . ? C41 Si2 C41 C46 125.2(3) 2 . . . ? C52 Si2 C41 C46 -125.5(3) 2 . . . ? C52 Si2 C41 C46 -0.2(3) . . . . ? C46 C41 C42 C43 1.1(5) . . . . ? Si2 C41 C42 C43 -179.1(3) . . . . ? C41 C42 C43 C44 -0.5(5) . . . . ? C41 C42 C43 C53 176.1(3) . . . . ? C42 C43 C44 C45 -0.2(5) . . . . ? C53 C43 C44 C45 -176.9(3) . . . . ? C43 C44 C45 C46 0.2(6) . . . . ? C44 C45 C46 C41 0.4(5) . . . . ? C44 C45 C46 C47 179.4(3) . . . . ? C42 C41 C46 C45 -1.1(5) . . . . ? Si2 C41 C46 C45 179.1(3) . . . . ? C42 C41 C46 C47 179.8(3) . . . . ? Si2 C41 C46 C47 0.0(4) . . . . ? C45 C46 C47 C48 0.0(6) . . . . ? C41 C46 C47 C48 179.0(3) . . . . ? C45 C46 C47 C52 -178.8(3) . . . . ? C41 C46 C47 C52 0.2(5) . . . . ? C52 C47 C48 C49 0.5(6) . . . . ? C46 C47 C48 C49 -178.3(4) . . . . ? C47 C48 C49 C50 -0.2(6) . . . . ? C48 C49 C50 C51 -0.3(7) . . . . ? C48 C49 C50 C57 -179.8(4) . . . . ? C49 C50 C51 C52 0.7(7) . . . . ? C57 C50 C51 C52 -179.9(4) . . . . ? C50 C51 C52 C47 -0.4(6) . . . . ? C50 C51 C52 Si2 178.4(3) . . . . ? C48 C47 C52 C51 -0.2(5) . . . . ? C46 C47 C52 C51 178.7(3) . . . . ? C48 C47 C52 Si2 -179.2(3) . . . . ? C46 C47 C52 Si2 -0.3(4) . . . . ? C41 Si2 C52 C51 58.9(4) 2 . . . ? C41 Si2 C52 C51 -178.6(4) . . . . ? C52 Si2 C52 C51 -52.3(4) 2 . . . ? C41 Si2 C52 C47 -122.2(3) 2 . . . ? C41 Si2 C52 C47 0.3(3) . . . . ? C52 Si2 C52 C47 126.6(3) 2 . . . ? C44 C43 C53 C56 64.5(4) . . . . ? C42 C43 C53 C56 -112.0(4) . . . . ? C44 C43 C53 C54 -174.6(3) . . . . ? C42 C43 C53 C54 8.9(5) . . . . ? C44 C43 C53 C55 -55.1(5) . . . . ? C42 C43 C53 C55 128.5(4) . . . . ? C49 C50 C57 C71 -63.9(8) . . . . ? C51 C50 C57 C71 116.7(7) . . . . ? C49 C50 C57 C72 -5.0(8) . . . . ? C51 C50 C57 C72 175.5(6) . . . . ? C49 C50 C57 C68 164.3(6) . . . . ? C51 C50 C57 C68 -15.2(8) . . . . ? C49 C50 C57 C73 143.4(8) . . . . ? C51 C50 C57 C73 -36.1(9) . . . . ? C49 C50 C57 C70 -110.4(7) . . . . ? C51 C50 C57 C70 70.1(7) . . . . ? C49 C50 C57 C69 52.7(7) . . . . ? C51 C50 C57 C69 -126.8(6) . . . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 3.844 _refine_diff_density_min -1.146 _refine_diff_density_rms 0.115 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 1.000 0.030 0.250 192 16 ' ' 2 1.000 -0.030 0.750 192 16 ' ' 3 0.125 0.193 0.057 33 1 ' ' 4 0.875 0.193 0.443 33 1 ' ' 5 0.500 0.470 0.750 192 16 ' ' 6 0.625 0.307 0.557 33 1 ' ' 7 0.375 0.307 0.943 33 1 ' ' 8 0.500 0.530 0.250 192 16 ' ' 9 0.625 0.693 0.057 33 1 ' ' 10 0.375 0.693 0.443 33 1 ' ' 11 0.125 0.807 0.557 33 1 ' ' 12 0.875 0.807 0.943 33 1 ' ' _platon_squeeze_details ; ; # Attachment '- triphenylenodisilole.cif' data_si2triph6 _database_code_depnum_ccdc_archive 'CCDC 770156' #TrackingRef '- triphenylenodisilole.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C66 H76 O6 Si2' _chemical_melting_point ? _exptl_crystal_description plate _exptl_crystal_colour colorless _diffrn_ambient_temperature 120(2) _chemical_formula_weight 1021.45 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' 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' _symmetry_int_tables_number 2 _chemical_absolute_configuration ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.125(6) _cell_length_b 17.394(12) _cell_length_c 19.237(13) _cell_angle_alpha 107.019(8) _cell_angle_beta 101.693(8) _cell_angle_gamma 92.934(7) _cell_volume 2839(3) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 9677 _cell_measurement_theta_min 3.0402 _cell_measurement_theta_max 27.4835 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.195 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1096 _exptl_absorpt_coefficient_mu 0.114 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9775 _exptl_absorpt_correction_T_max 0.9775 _exptl_absorpt_process_details ; Jacobson, R. (1998), Rigaku, Private communication ; _exptl_special_details ; ? ; _diffrn_source_power 2.0000 _diffrn_source_voltage 50.0000 _diffrn_source_current 40.0000 _diffrn_radiation_probe ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71070 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector CCD _diffrn_measurement_device ; Mercury CCD (2x2 bin mode) ; _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 14.5666 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18332 _diffrn_reflns_av_R_equivalents 0.0311 _diffrn_reflns_av_sigmaI/netI 0.0742 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 25.00 _reflns_number_total 9677 _reflns_number_gt 6276 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2000)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+0.1904P] 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 9677 _refine_ls_number_parameters 732 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0847 _refine_ls_R_factor_gt 0.0502 _refine_ls_wR_factor_ref 0.1403 _refine_ls_wR_factor_gt 0.1158 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.063 _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 Si1 Si 0.54768(7) 0.39388(4) 0.22001(4) 0.02056(18) Uani 1 1 d . . . Si2 Si 0.80738(8) 0.77498(4) 0.33497(4) 0.02286(18) Uani 1 1 d . . . C1 C 0.6136(3) 0.55152(14) 0.34924(13) 0.0210(5) Uani 1 1 d . . . C2 C 0.6165(2) 0.50228(14) 0.27852(13) 0.0200(5) Uani 1 1 d . . . C3 C 0.6772(3) 0.53840(14) 0.23226(13) 0.0198(5) Uani 1 1 d . . . C4 C 0.6764(3) 0.49012(14) 0.15719(13) 0.0198(5) Uani 1 1 d . . . C5 C 0.6130(3) 0.40843(14) 0.13702(13) 0.0198(5) Uani 1 1 d . . . C6 C 0.6049(3) 0.35952(14) 0.06591(13) 0.0213(5) Uani 1 1 d . . . C7 C 0.6559(3) 0.39120(14) 0.01404(13) 0.0217(5) Uani 1 1 d . . . C8 C 0.7172(3) 0.47101(14) 0.03424(13) 0.0225(6) Uani 1 1 d . . . H1 H 0.7503 0.4911 -0.0016 0.027 Uiso 1 1 calc R . . C9 C 0.7312(2) 0.52294(14) 0.10746(13) 0.0199(5) Uani 1 1 d . . . C10 C 0.7945(3) 0.60891(14) 0.13430(13) 0.0210(5) Uani 1 1 d . . . C11 C 0.8623(3) 0.64875(14) 0.09243(14) 0.0231(6) Uani 1 1 d . . . H2 H 0.8726 0.6192 0.0439 0.028 Uiso 1 1 calc R . . C12 C 0.9136(3) 0.73024(15) 0.12153(14) 0.0238(6) Uani 1 1 d . . . C13 C 0.8964(3) 0.77633(14) 0.19285(13) 0.0228(6) Uani 1 1 d . . . C14 C 0.8379(3) 0.73971(14) 0.23684(13) 0.0208(5) Uani 1 1 d . . . C15 C 0.7880(3) 0.65538(14) 0.20627(13) 0.0201(5) Uani 1 1 d . . . C16 C 0.7300(3) 0.62036(14) 0.25581(13) 0.0210(5) Uani 1 1 d . . . C17 C 0.7287(3) 0.67024(14) 0.32774(13) 0.0207(5) Uani 1 1 d . . . C18 C 0.6745(3) 0.63494(14) 0.37476(13) 0.0211(5) Uani 1 1 d . . . O1 O 0.55807(19) 0.51783(9) 0.39654(9) 0.0263(4) Uani 1 1 d . . . O2 O 0.55370(18) 0.27803(9) 0.04553(9) 0.0239(4) Uani 1 1 d . A . O3 O 0.63907(19) 0.33719(10) -0.05590(9) 0.0281(4) Uani 1 1 d . . . O4 O 0.98008(19) 0.77386(10) 0.08529(9) 0.0298(4) Uani 1 1 d . . . O5 O 0.93011(19) 0.85957(9) 0.21563(9) 0.0278(4) Uani 1 1 d . B . O6 O 0.67104(18) 0.68379(9) 0.44516(8) 0.0233(4) Uani 1 1 d . . . C19 C 0.6434(3) 0.31798(14) 0.25797(13) 0.0214(5) Uani 1 1 d . . . C20 C 0.6642(3) 0.24247(14) 0.21160(14) 0.0290(6) Uani 1 1 d . . . H3 H 0.6265 0.2290 0.1592 0.035 Uiso 1 1 calc R . . C21 C 0.7377(3) 0.18734(16) 0.24009(15) 0.0337(7) Uani 1 1 d . . . H4 H 0.7497 0.1363 0.2076 0.040 Uiso 1 1 calc R . . C22 C 0.7941(3) 0.20654(16) 0.31628(16) 0.0341(7) Uani 1 1 d . . . H5 H 0.8458 0.1688 0.3361 0.041 Uiso 1 1 calc R . . C23 C 0.7756(3) 0.27977(16) 0.36325(15) 0.0320(6) Uani 1 1 d . . . H6 H 0.8138 0.2926 0.4156 0.038 Uiso 1 1 calc R . . C24 C 0.7013(3) 0.33521(15) 0.33451(14) 0.0267(6) Uani 1 1 d . . . H7 H 0.6895 0.3859 0.3676 0.032 Uiso 1 1 calc R . . C25 C 0.3383(3) 0.37319(15) 0.20186(13) 0.0239(6) Uani 1 1 d . . . C26 C 0.2683(3) 0.31355(17) 0.22224(15) 0.0351(7) Uani 1 1 d . . . H8 H 0.3280 0.2779 0.2414 0.042 Uiso 1 1 calc R . . C27 C 0.1140(3) 0.3040(2) 0.21564(16) 0.0453(8) Uani 1 1 d . . . H9 H 0.0692 0.2625 0.2302 0.054 Uiso 1 1 calc R . . C28 C 0.0259(3) 0.3547(2) 0.18799(16) 0.0476(8) Uani 1 1 d . . . H10 H -0.0798 0.3489 0.1841 0.057 Uiso 1 1 calc R . . C29 C 0.0906(3) 0.41389(19) 0.16594(17) 0.0454(8) Uani 1 1 d . . . H11 H 0.0294 0.4485 0.1461 0.054 Uiso 1 1 calc R . . C30 C 0.2450(3) 0.42329(16) 0.17260(15) 0.0343(7) Uani 1 1 d . . . H12 H 0.2886 0.4644 0.1571 0.041 Uiso 1 1 calc R . . C31 C 0.6722(3) 0.85150(14) 0.34866(14) 0.0256(6) Uani 1 1 d . . . C32 C 0.5906(3) 0.85948(16) 0.40325(17) 0.0425(8) Uani 1 1 d . . . H13 H 0.6028 0.8243 0.4330 0.051 Uiso 1 1 calc R . . C33 C 0.4917(4) 0.91728(18) 0.4158(2) 0.0547(9) Uani 1 1 d . . . H14 H 0.4364 0.9211 0.4533 0.066 Uiso 1 1 calc R . . C34 C 0.4743(3) 0.96889(17) 0.37339(19) 0.0465(8) Uani 1 1 d . . . H15 H 0.4078 1.0091 0.3821 0.056 Uiso 1 1 calc R . . C35 C 0.5525(3) 0.96259(17) 0.31861(17) 0.0429(8) Uani 1 1 d . . . H16 H 0.5399 0.9983 0.2893 0.051 Uiso 1 1 calc R . . C36 C 0.6503(3) 0.90390(15) 0.30593(15) 0.0335(7) Uani 1 1 d . . . H17 H 0.7031 0.8995 0.2674 0.040 Uiso 1 1 calc R . . C37 C 0.9850(3) 0.80993(14) 0.40963(14) 0.0248(6) Uani 1 1 d . . . C38 C 1.0949(3) 0.75814(17) 0.41256(15) 0.0360(7) Uani 1 1 d . . . H18 H 1.0793 0.7066 0.3757 0.043 Uiso 1 1 calc R . . C39 C 1.2267(3) 0.77940(18) 0.46775(16) 0.0411(7) Uani 1 1 d . . . H19 H 1.3009 0.7430 0.4678 0.049 Uiso 1 1 calc R . . C40 C 1.2500(3) 0.85259(17) 0.52196(16) 0.0415(8) Uani 1 1 d . . . H20 H 1.3400 0.8674 0.5601 0.050 Uiso 1 1 calc R . . C41 C 1.1427(4) 0.90457(19) 0.52098(19) 0.0656(11) Uani 1 1 d . . . H21 H 1.1583 0.9556 0.5587 0.079 Uiso 1 1 calc R . . C42 C 1.0105(4) 0.88326(17) 0.46509(18) 0.0537(9) Uani 1 1 d . . . H22 H 0.9368 0.9200 0.4653 0.064 Uiso 1 1 calc R . . C43 C 0.4353(3) 0.55422(16) 0.42609(15) 0.0323(6) Uani 1 1 d . . . H23 H 0.4257 0.6067 0.4163 0.039 Uiso 1 1 calc R . . H24 H 0.4582 0.5648 0.4808 0.039 Uiso 1 1 calc R . . C44 C 0.2900(3) 0.50067(15) 0.39166(15) 0.0315(6) Uani 1 1 d . . . H25 H 0.3028 0.4463 0.3968 0.038 Uiso 1 1 calc R . . H26 H 0.2618 0.4948 0.3377 0.038 Uiso 1 1 calc R . . C45 C 0.1641(3) 0.53463(16) 0.42836(16) 0.0349(7) Uani 1 1 d . . . H27 H 0.1897 0.5367 0.4815 0.042 Uiso 1 1 calc R . . H28 H 0.1575 0.5908 0.4268 0.042 Uiso 1 1 calc R . . C46 C 0.0120(3) 0.4855(2) 0.39134(19) 0.0561(9) Uani 1 1 d . . . H29 H -0.0191 0.4879 0.3403 0.084 Uiso 1 1 calc R . . H30 H -0.0623 0.5075 0.4198 0.084 Uiso 1 1 calc R . . H31 H 0.0190 0.4290 0.3900 0.084 Uiso 1 1 calc R . . C47 C 0.4058(3) 0.25514(15) -0.00393(16) 0.0352(7) Uani 1 1 d . . . H32 H 0.4041 0.2729 -0.0485 0.042 Uiso 0.585(8) 1 calc PR A 1 H33 H 0.3301 0.2820 0.0219 0.042 Uiso 0.585(8) 1 calc PR A 1 H34 H 0.3796 0.2970 -0.0283 0.042 Uiso 0.415(8) 1 calc PR A 2 H35 H 0.3289 0.2488 0.0243 0.042 Uiso 0.415(8) 1 calc PR A 2 C48 C 0.3676(6) 0.1660(3) -0.0273(4) 0.0361(17) Uani 0.585(8) 1 d P A 1 H36 H 0.2585 0.1518 -0.0502 0.043 Uiso 0.585(8) 1 calc PR A 1 H37 H 0.3903 0.1470 0.0170 0.043 Uiso 0.585(8) 1 calc PR A 1 C49 C 0.4579(7) 0.1238(4) -0.0836(4) 0.050(2) Uani 0.585(8) 1 d P A 1 H38 H 0.4432 0.1475 -0.1251 0.060 Uiso 0.585(8) 1 calc PR A 1 H39 H 0.5664 0.1343 -0.0588 0.060 Uiso 0.585(8) 1 calc PR A 1 C50 C 0.4129(14) 0.0328(9) -0.1154(7) 0.057(3) Uani 0.585(8) 1 d P A 1 H40 H 0.4285 0.0088 -0.0747 0.085 Uiso 0.585(8) 1 calc PR A 1 H41 H 0.4747 0.0092 -0.1506 0.085 Uiso 0.585(8) 1 calc PR A 1 H42 H 0.3063 0.0218 -0.1415 0.085 Uiso 0.585(8) 1 calc PR A 1 C51 C 0.4125(10) 0.1720(5) -0.0642(5) 0.038(2) Uani 0.415(8) 1 d P A 2 H43 H 0.3159 0.1566 -0.1021 0.045 Uiso 0.415(8) 1 calc PR A 2 H44 H 0.4936 0.1787 -0.0900 0.045 Uiso 0.415(8) 1 calc PR A 2 C52 C 0.4413(8) 0.1055(4) -0.0296(4) 0.039(3) Uani 0.415(8) 1 d P A 2 H45 H 0.3606 0.0988 -0.0036 0.047 Uiso 0.415(8) 1 calc PR A 2 H46 H 0.5385 0.1204 0.0078 0.047 Uiso 0.415(8) 1 calc PR A 2 C53 C 0.446(3) 0.0267(14) -0.0881(10) 0.085(7) Uani 0.415(8) 1 d P A 2 H47 H 0.3462 0.0089 -0.1219 0.127 Uiso 0.415(8) 1 calc PR A 2 H48 H 0.4742 -0.0144 -0.0638 0.127 Uiso 0.415(8) 1 calc PR A 2 H49 H 0.5202 0.0344 -0.1165 0.127 Uiso 0.415(8) 1 calc PR A 2 C54 C 0.6666(3) 0.36798(15) -0.11383(13) 0.0310(6) Uani 1 1 d . . . H50 H 0.7721 0.3934 -0.1010 0.037 Uiso 1 1 calc R . . H51 H 0.5990 0.4095 -0.1196 0.037 Uiso 1 1 calc R . . C55 C 0.6383(3) 0.29936(17) -0.18503(14) 0.0378(7) Uani 1 1 d . . . H52 H 0.5348 0.2719 -0.1956 0.045 Uiso 1 1 calc R . . H53 H 0.7099 0.2594 -0.1796 0.045 Uiso 1 1 calc R . . C56 C 0.6573(3) 0.33002(19) -0.25089(16) 0.0463(8) Uani 1 1 d . . . H54 H 0.6248 0.2847 -0.2980 0.056 Uiso 1 1 calc R . . H55 H 0.5903 0.3725 -0.2537 0.056 Uiso 1 1 calc R . . C57 C 0.8152(3) 0.3636(2) -0.24439(18) 0.0507(8) Uani 1 1 d . . . H56 H 0.8468 0.4101 -0.1990 0.076 Uiso 1 1 calc R . . H57 H 0.8201 0.3809 -0.2881 0.076 Uiso 1 1 calc R . . H58 H 0.8824 0.3218 -0.2418 0.076 Uiso 1 1 calc R . . C58 C 1.0153(3) 0.73122(15) 0.01551(14) 0.0294(6) Uani 1 1 d . . . H59 H 0.9215 0.7086 -0.0234 0.035 Uiso 1 1 calc R . . H60 H 1.0737 0.6861 0.0211 0.035 Uiso 1 1 calc R . . C59 C 1.1066(3) 0.79114(16) -0.00609(15) 0.0345(7) Uani 1 1 d . . . H61 H 1.1961 0.8155 0.0351 0.041 Uiso 1 1 calc R . . H62 H 1.1430 0.7618 -0.0506 0.041 Uiso 1 1 calc R . . C60 C 1.0232(4) 0.85785(17) -0.02304(17) 0.0444(8) Uani 1 1 d . . . H63 H 0.9870 0.8879 0.0213 0.053 Uiso 1 1 calc R . . H64 H 0.9342 0.8342 -0.0647 0.053 Uiso 1 1 calc R . . C61 C 1.1229(5) 0.9164(2) -0.0443(2) 0.0770(12) Uani 1 1 d . . . H65 H 1.2046 0.9447 -0.0011 0.115 Uiso 1 1 calc R . . H66 H 1.0624 0.9560 -0.0599 0.115 Uiso 1 1 calc R . . H67 H 1.1656 0.8862 -0.0855 0.115 Uiso 1 1 calc R . . C62 C 1.0848(4) 0.89124(17) 0.2493(2) 0.0590(10) Uani 1 1 d . . . H68 H 1.1486 0.8752 0.2127 0.071 Uiso 0.717(5) 1 calc PR B 1 H69 H 1.1232 0.8718 0.2923 0.071 Uiso 0.717(5) 1 calc PR B 1 H70 H 1.1525 0.8519 0.2296 0.071 Uiso 0.283(5) 1 calc PR B 2 H71 H 1.1047 0.9033 0.3042 0.071 Uiso 0.283(5) 1 calc PR B 2 C63 C 1.0829(7) 0.9847(3) 0.2752(3) 0.0483(14) Uani 0.717(5) 1 d P B 1 H72 H 1.0010 0.9984 0.3019 0.058 Uiso 0.717(5) 1 calc PR B 1 H73 H 1.1797 1.0110 0.3102 0.058 Uiso 0.717(5) 1 calc PR B 1 C64 C 1.0584(5) 1.0164(3) 0.2080(3) 0.0482(14) Uani 0.717(5) 1 d P B 1 H74 H 0.9649 0.9872 0.1717 0.058 Uiso 0.717(5) 1 calc PR B 1 H75 H 1.0448 1.0746 0.2247 0.058 Uiso 0.717(5) 1 calc PR B 1 C65 C 1.1891(5) 1.0061(3) 0.1695(3) 0.0593(15) Uani 0.717(5) 1 d P B 1 H76 H 1.2829 1.0322 0.2059 0.089 Uiso 0.717(5) 1 calc PR B 1 H77 H 1.1723 1.0311 0.1295 0.089 Uiso 0.717(5) 1 calc PR B 1 H78 H 1.1966 0.9482 0.1483 0.089 Uiso 0.717(5) 1 calc PR B 1 C66 C 1.1099(14) 0.9708(7) 0.2284(9) 0.041(3) Uani 0.283(5) 1 d P B 2 H79 H 1.2177 0.9929 0.2438 0.049 Uiso 0.283(5) 1 calc PR B 2 H80 H 1.0743 0.9608 0.1740 0.049 Uiso 0.283(5) 1 calc PR B 2 C67 C 1.0181(13) 1.0265(8) 0.2709(7) 0.045(3) Uani 0.283(5) 1 d P B 2 H81 H 0.9099 1.0080 0.2481 0.054 Uiso 0.283(5) 1 calc PR B 2 H82 H 1.0397 1.0814 0.2673 0.054 Uiso 0.283(5) 1 calc PR B 2 C68 C 1.0504(14) 1.0310(7) 0.3548(7) 0.060(4) Uani 0.283(5) 1 d P B 2 H83 H 1.0140 0.9790 0.3590 0.091 Uiso 0.283(5) 1 calc PR B 2 H84 H 0.9984 1.0738 0.3818 0.091 Uiso 0.283(5) 1 calc PR B 2 H85 H 1.1591 1.0430 0.3762 0.091 Uiso 0.283(5) 1 calc PR B 2 C69 C 0.7820(3) 0.67193(16) 0.50491(13) 0.0311(6) Uani 1 1 d . . . H86 H 0.8830 0.6735 0.4937 0.037 Uiso 1 1 calc R . . H87 H 0.7569 0.6188 0.5114 0.037 Uiso 1 1 calc R . . C70 C 0.7802(3) 0.73910(16) 0.57445(14) 0.0335(7) Uani 1 1 d . . . H88 H 0.8075 0.7913 0.5668 0.040 Uiso 1 1 calc R . . H89 H 0.8588 0.7335 0.6159 0.040 Uiso 1 1 calc R . . C71 C 0.6322(3) 0.74188(16) 0.59741(14) 0.0315(6) Uani 1 1 d . . . H90 H 0.6119 0.6934 0.6126 0.038 Uiso 1 1 calc R . . H91 H 0.5510 0.7397 0.5538 0.038 Uiso 1 1 calc R . . C72 C 0.6278(3) 0.81733(15) 0.66137(15) 0.0357(7) Uani 1 1 d . . . H92 H 0.7127 0.8223 0.7034 0.054 Uiso 1 1 calc R . . H93 H 0.5330 0.8130 0.6772 0.054 Uiso 1 1 calc R . . H94 H 0.6347 0.8652 0.6447 0.054 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Si1 0.0196(4) 0.0205(4) 0.0221(4) 0.0072(3) 0.0051(3) 0.0024(3) Si2 0.0247(4) 0.0206(4) 0.0224(4) 0.0064(3) 0.0041(3) 0.0016(3) C1 0.0203(13) 0.0236(14) 0.0229(13) 0.0116(11) 0.0059(11) 0.0054(11) C2 0.0157(12) 0.0210(13) 0.0242(13) 0.0100(11) 0.0024(11) 0.0023(10) C3 0.0190(13) 0.0187(13) 0.0218(13) 0.0078(10) 0.0020(11) 0.0038(10) C4 0.0167(12) 0.0206(13) 0.0221(13) 0.0076(11) 0.0025(10) 0.0038(10) C5 0.0163(12) 0.0206(13) 0.0220(13) 0.0077(11) 0.0018(10) 0.0025(10) C6 0.0181(13) 0.0209(14) 0.0250(14) 0.0085(11) 0.0021(11) 0.0051(10) C7 0.0184(13) 0.0249(14) 0.0191(13) 0.0047(11) 0.0009(10) 0.0036(11) C8 0.0221(13) 0.0250(14) 0.0222(13) 0.0089(11) 0.0062(11) 0.0036(11) C9 0.0157(12) 0.0222(14) 0.0231(13) 0.0092(11) 0.0031(10) 0.0049(10) C10 0.0197(13) 0.0228(14) 0.0211(13) 0.0087(11) 0.0030(11) 0.0038(10) C11 0.0234(13) 0.0233(14) 0.0225(13) 0.0076(11) 0.0037(11) 0.0048(11) C12 0.0214(13) 0.0284(15) 0.0255(14) 0.0145(12) 0.0048(11) 0.0025(11) C13 0.0201(13) 0.0212(14) 0.0262(14) 0.0088(11) 0.0011(11) 0.0021(11) C14 0.0190(13) 0.0194(13) 0.0226(13) 0.0069(11) 0.0006(11) 0.0023(10) C15 0.0167(12) 0.0226(14) 0.0207(13) 0.0080(11) 0.0012(10) 0.0027(10) C16 0.0181(13) 0.0209(14) 0.0239(13) 0.0080(11) 0.0028(11) 0.0034(10) C17 0.0190(13) 0.0190(13) 0.0214(13) 0.0030(10) 0.0028(11) 0.0042(10) C18 0.0204(13) 0.0213(14) 0.0214(13) 0.0059(11) 0.0050(11) 0.0035(10) O1 0.0339(10) 0.0222(9) 0.0271(10) 0.0094(8) 0.0136(8) 0.0031(8) O2 0.0245(9) 0.0183(9) 0.0246(9) 0.0038(7) 0.0008(8) -0.0004(7) O3 0.0370(11) 0.0274(10) 0.0182(9) 0.0041(8) 0.0074(8) 0.0011(8) O4 0.0371(11) 0.0275(10) 0.0280(10) 0.0108(8) 0.0128(8) -0.0017(8) O5 0.0305(10) 0.0206(10) 0.0318(10) 0.0096(8) 0.0051(8) -0.0028(8) O6 0.0294(10) 0.0220(9) 0.0177(9) 0.0047(7) 0.0051(8) 0.0050(7) C19 0.0172(13) 0.0207(13) 0.0277(14) 0.0089(11) 0.0070(11) -0.0010(10) C20 0.0345(16) 0.0265(15) 0.0261(14) 0.0086(12) 0.0062(12) 0.0053(12) C21 0.0404(17) 0.0264(15) 0.0379(17) 0.0121(13) 0.0122(14) 0.0107(13) C22 0.0296(15) 0.0346(17) 0.0451(18) 0.0225(14) 0.0080(14) 0.0102(13) C23 0.0320(16) 0.0339(16) 0.0290(15) 0.0133(13) -0.0003(13) 0.0032(13) C24 0.0278(14) 0.0255(14) 0.0254(14) 0.0078(11) 0.0035(12) 0.0009(11) C25 0.0226(13) 0.0274(14) 0.0201(13) 0.0040(11) 0.0061(11) 0.0025(11) C26 0.0262(15) 0.0477(18) 0.0324(16) 0.0175(14) 0.0032(13) -0.0029(13) C27 0.0289(17) 0.065(2) 0.0410(18) 0.0182(16) 0.0071(14) -0.0119(15) C28 0.0225(16) 0.069(2) 0.0375(18) -0.0016(17) 0.0057(14) -0.0035(16) C29 0.0246(16) 0.053(2) 0.050(2) 0.0085(16) -0.0003(14) 0.0134(14) C30 0.0279(15) 0.0350(16) 0.0389(17) 0.0114(13) 0.0049(13) 0.0058(12) C31 0.0282(14) 0.0181(13) 0.0267(14) 0.0047(11) 0.0017(12) -0.0003(11) C32 0.058(2) 0.0279(16) 0.054(2) 0.0178(14) 0.0300(16) 0.0137(14) C33 0.062(2) 0.0380(19) 0.081(3) 0.0247(18) 0.043(2) 0.0193(16) C34 0.0374(18) 0.0331(17) 0.070(2) 0.0143(16) 0.0140(17) 0.0167(14) C35 0.0490(19) 0.0352(17) 0.0456(19) 0.0177(14) 0.0029(16) 0.0169(14) C36 0.0333(16) 0.0344(16) 0.0317(16) 0.0110(13) 0.0026(13) 0.0090(13) C37 0.0298(15) 0.0201(14) 0.0258(14) 0.0096(11) 0.0066(12) -0.0018(11) C38 0.0328(16) 0.0331(16) 0.0335(16) 0.0021(13) 0.0000(13) 0.0045(13) C39 0.0322(17) 0.0471(19) 0.0415(18) 0.0143(15) 0.0008(14) 0.0091(14) C40 0.0415(18) 0.0384(18) 0.0383(18) 0.0166(15) -0.0101(15) -0.0046(15) C41 0.076(3) 0.0309(18) 0.057(2) -0.0062(16) -0.028(2) 0.0023(18) C42 0.058(2) 0.0294(17) 0.051(2) -0.0001(15) -0.0219(17) 0.0094(15) C43 0.0339(16) 0.0319(16) 0.0333(16) 0.0065(13) 0.0185(13) 0.0018(12) C44 0.0322(15) 0.0289(15) 0.0322(15) 0.0080(12) 0.0065(13) 0.0042(12) C45 0.0314(16) 0.0322(16) 0.0421(17) 0.0110(13) 0.0121(13) 0.0021(12) C46 0.0296(17) 0.063(2) 0.065(2) 0.0045(18) 0.0107(16) 0.0049(15) C47 0.0226(15) 0.0311(16) 0.0425(18) 0.0050(13) -0.0033(13) 0.0002(12) C48 0.031(3) 0.031(3) 0.040(4) 0.005(3) 0.006(3) -0.006(2) C49 0.047(4) 0.039(4) 0.057(4) 0.001(3) 0.018(3) 0.002(3) C50 0.051(5) 0.045(5) 0.060(7) -0.007(5) 0.022(6) -0.004(4) C51 0.031(5) 0.041(6) 0.031(5) 0.003(4) -0.005(4) -0.002(4) C52 0.040(4) 0.032(5) 0.043(5) 0.011(4) 0.006(4) -0.002(3) C53 0.104(13) 0.037(7) 0.076(13) -0.015(8) -0.012(10) 0.000(7) C54 0.0378(16) 0.0336(16) 0.0218(14) 0.0101(12) 0.0064(12) -0.0018(12) C55 0.0455(18) 0.0407(17) 0.0218(14) 0.0020(13) 0.0091(13) -0.0024(14) C56 0.0422(19) 0.058(2) 0.0303(17) 0.0032(15) 0.0050(14) 0.0089(15) C57 0.050(2) 0.070(2) 0.0457(19) 0.0266(17) 0.0234(16) 0.0219(17) C58 0.0333(15) 0.0274(15) 0.0314(15) 0.0113(12) 0.0124(12) 0.0054(12) C59 0.0357(16) 0.0368(17) 0.0344(16) 0.0115(13) 0.0157(13) 0.0006(13) C60 0.065(2) 0.0372(17) 0.0444(18) 0.0210(14) 0.0300(16) 0.0106(15) C61 0.123(4) 0.056(2) 0.084(3) 0.040(2) 0.067(3) 0.021(2) C62 0.049(2) 0.0309(18) 0.081(3) 0.0244(17) -0.0262(19) -0.0160(15) C63 0.054(4) 0.032(3) 0.047(4) 0.006(3) -0.003(3) -0.009(3) C64 0.043(3) 0.027(3) 0.072(4) 0.022(3) 0.000(3) -0.007(2) C65 0.057(3) 0.053(3) 0.062(3) 0.012(2) 0.010(3) -0.003(2) C66 0.052(8) 0.014(6) 0.048(8) 0.005(6) 0.002(7) -0.013(5) C67 0.035(7) 0.030(7) 0.069(10) 0.018(6) 0.005(6) 0.005(5) C68 0.054(8) 0.066(9) 0.067(9) 0.027(7) 0.013(7) 0.024(6) C69 0.0267(15) 0.0447(17) 0.0219(14) 0.0115(13) 0.0027(12) 0.0080(13) C70 0.0318(16) 0.0402(17) 0.0212(14) 0.0020(12) 0.0018(12) 0.0010(13) C71 0.0330(16) 0.0355(16) 0.0248(14) 0.0090(12) 0.0052(12) 0.0014(12) C72 0.0438(17) 0.0292(16) 0.0351(16) 0.0087(13) 0.0131(14) 0.0046(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si1 C19 1.861(3) . ? Si1 C25 1.868(3) . ? Si1 C2 1.888(3) . ? Si1 C5 1.891(3) . ? Si2 C31 1.859(3) . ? Si2 C37 1.872(3) . ? Si2 C17 1.879(3) . ? Si2 C14 1.889(3) . ? C1 O1 1.377(3) . ? C1 C2 1.386(3) . ? C1 C18 1.430(3) . ? C2 C3 1.409(3) . ? C3 C16 1.390(3) . ? C3 C4 1.441(3) . ? C4 C9 1.406(3) . ? C4 C5 1.416(3) . ? C5 C6 1.368(3) . ? C6 O2 1.383(3) . ? C6 C7 1.414(3) . ? C7 O3 1.370(3) . ? C7 C8 1.381(3) . ? C8 C9 1.409(3) . ? C8 H1 0.9500 . ? C9 C10 1.475(3) . ? C10 C15 1.399(3) . ? C10 C11 1.413(3) . ? C11 C12 1.380(3) . ? C11 H2 0.9500 . ? C12 O4 1.365(3) . ? C12 C13 1.417(3) . ? C13 C14 1.368(3) . ? C13 O5 1.382(3) . ? C14 C15 1.422(3) . ? C15 C16 1.439(3) . ? C16 C17 1.405(3) . ? C17 C18 1.384(3) . ? C18 O6 1.380(3) . ? O1 C43 1.448(3) . ? O2 C47 1.445(3) . ? O3 C54 1.429(3) . ? O4 C58 1.439(3) . ? O5 C62 1.434(3) . ? O6 C69 1.441(3) . ? C19 C24 1.395(3) . ? C19 C20 1.402(3) . ? C20 C21 1.376(3) . ? C20 H3 0.9500 . ? C21 C22 1.384(4) . ? C21 H4 0.9500 . ? C22 C23 1.370(4) . ? C22 H5 0.9500 . ? C23 C24 1.387(3) . ? C23 H6 0.9500 . ? C24 H7 0.9500 . ? C25 C26 1.382(3) . ? C25 C30 1.403(3) . ? C26 C27 1.385(4) . ? C26 H8 0.9500 . ? C27 C28 1.371(4) . ? C27 H9 0.9500 . ? C28 C29 1.372(4) . ? C28 H10 0.9500 . ? C29 C30 1.386(4) . ? C29 H11 0.9500 . ? C30 H12 0.9500 . ? C31 C32 1.385(4) . ? C31 C36 1.392(4) . ? C32 C33 1.387(4) . ? C32 H13 0.9500 . ? C33 C34 1.373(4) . ? C33 H14 0.9500 . ? C34 C35 1.370(4) . ? C34 H15 0.9500 . ? C35 C36 1.391(4) . ? C35 H16 0.9500 . ? C36 H17 0.9500 . ? C37 C42 1.375(4) . ? C37 C38 1.385(4) . ? C38 C39 1.385(4) . ? C38 H18 0.9500 . ? C39 C40 1.363(4) . ? C39 H19 0.9500 . ? C40 C41 1.367(4) . ? C40 H20 0.9500 . ? C41 C42 1.394(4) . ? C41 H21 0.9500 . ? C42 H22 0.9500 . ? C43 C44 1.491(3) . ? C43 H23 0.9900 . ? C43 H24 0.9900 . ? C44 C45 1.523(4) . ? C44 H25 0.9900 . ? C44 H26 0.9900 . ? C45 C46 1.512(4) . ? C45 H27 0.9900 . ? C45 H28 0.9900 . ? C46 H29 0.9800 . ? C46 H30 0.9800 . ? C46 H31 0.9800 . ? C47 C48 1.483(6) . ? C47 C51 1.580(9) . ? C47 H32 0.9900 . ? C47 H33 0.9900 . ? C47 H34 0.9900 . ? C47 H35 0.9900 . ? C48 C49 1.532(10) . ? C48 H36 0.9900 . ? C48 H37 0.9900 . ? C49 C50 1.521(16) . ? C49 H38 0.9900 . ? C49 H39 0.9900 . ? C50 H40 0.9800 . ? C50 H41 0.9800 . ? C50 H42 0.9800 . ? C51 C52 1.504(13) . ? C51 H43 0.9900 . ? C51 H44 0.9900 . ? C52 C53 1.50(2) . ? C52 H45 0.9900 . ? C52 H46 0.9900 . ? C53 H47 0.9800 . ? C53 H48 0.9800 . ? C53 H49 0.9800 . ? C54 C55 1.495(4) . ? C54 H50 0.9900 . ? C54 H51 0.9900 . ? C55 C56 1.548(4) . ? C55 H52 0.9900 . ? C55 H53 0.9900 . ? C56 C57 1.494(4) . ? C56 H54 0.9900 . ? C56 H55 0.9900 . ? C57 H56 0.9800 . ? C57 H57 0.9800 . ? C57 H58 0.9800 . ? C58 C59 1.503(3) . ? C58 H59 0.9900 . ? C58 H60 0.9900 . ? C59 C60 1.498(4) . ? C59 H61 0.9900 . ? C59 H62 0.9900 . ? C60 C61 1.527(4) . ? C60 H63 0.9900 . ? C60 H64 0.9900 . ? C61 H65 0.9800 . ? C61 H66 0.9800 . ? C61 H67 0.9800 . ? C62 C63 1.557(6) . ? C62 C66 1.568(13) . ? C62 H68 0.9900 . ? C62 H69 0.9900 . ? C62 H70 0.9900 . ? C62 H71 0.9900 . ? C63 C64 1.531(8) . ? C63 H72 0.9900 . ? C63 H73 0.9900 . ? C64 C65 1.518(7) . ? C64 H74 0.9900 . ? C64 H75 0.9900 . ? C65 H76 0.9800 . ? C65 H77 0.9800 . ? C65 H78 0.9800 . ? C66 C67 1.486(19) . ? C66 H79 0.9900 . ? C66 H80 0.9900 . ? C67 C68 1.558(18) . ? C67 H81 0.9900 . ? C67 H82 0.9900 . ? C68 H83 0.9800 . ? C68 H84 0.9800 . ? C68 H85 0.9800 . ? C69 C70 1.500(3) . ? C69 H86 0.9900 . ? C69 H87 0.9900 . ? C70 C71 1.503(4) . ? C70 H88 0.9900 . ? C70 H89 0.9900 . ? C71 C72 1.523(4) . ? C71 H90 0.9900 . ? C71 H91 0.9900 . ? C72 H92 0.9800 . ? C72 H93 0.9800 . ? C72 H94 0.9800 . ? 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 C19 Si1 C25 111.53(11) . . ? C19 Si1 C2 113.84(11) . . ? C25 Si1 C2 111.36(11) . . ? C19 Si1 C5 113.92(11) . . ? C25 Si1 C5 112.57(11) . . ? C2 Si1 C5 92.34(11) . . ? C31 Si2 C37 110.49(12) . . ? C31 Si2 C17 114.40(12) . . ? C37 Si2 C17 110.85(11) . . ? C31 Si2 C14 113.82(11) . . ? C37 Si2 C14 114.34(12) . . ? C17 Si2 C14 91.85(11) . . ? O1 C1 C2 118.8(2) . . ? O1 C1 C18 120.0(2) . . ? C2 C1 C18 121.0(2) . . ? C1 C2 C3 117.3(2) . . ? C1 C2 Si1 136.69(18) . . ? C3 C2 Si1 105.89(17) . . ? C16 C3 C2 121.6(2) . . ? C16 C3 C4 119.2(2) . . ? C2 C3 C4 119.0(2) . . ? C9 C4 C5 122.9(2) . . ? C9 C4 C3 121.9(2) . . ? C5 C4 C3 115.1(2) . . ? C6 C5 C4 118.3(2) . . ? C6 C5 Si1 133.98(19) . . ? C4 C5 Si1 107.60(17) . . ? C5 C6 O2 120.2(2) . . ? C5 C6 C7 120.1(2) . . ? O2 C6 C7 119.7(2) . . ? O3 C7 C8 124.0(2) . . ? O3 C7 C6 115.0(2) . . ? C8 C7 C6 121.1(2) . . ? C7 C8 C9 120.7(2) . . ? C7 C8 H1 119.7 . . ? C9 C8 H1 119.7 . . ? C4 C9 C8 116.9(2) . . ? C4 C9 C10 118.4(2) . . ? C8 C9 C10 124.7(2) . . ? C15 C10 C11 116.7(2) . . ? C15 C10 C9 118.6(2) . . ? C11 C10 C9 124.7(2) . . ? C12 C11 C10 120.4(2) . . ? C12 C11 H2 119.8 . . ? C10 C11 H2 119.8 . . ? O4 C12 C11 124.6(2) . . ? O4 C12 C13 114.3(2) . . ? C11 C12 C13 121.1(2) . . ? C14 C13 O5 120.1(2) . . ? C14 C13 C12 120.5(2) . . ? O5 C13 C12 119.2(2) . . ? C13 C14 C15 117.3(2) . . ? C13 C14 Si2 134.61(19) . . ? C15 C14 Si2 108.06(17) . . ? C10 C15 C14 123.7(2) . . ? C10 C15 C16 121.8(2) . . ? C14 C15 C16 114.5(2) . . ? C3 C16 C17 121.2(2) . . ? C3 C16 C15 120.0(2) . . ? C17 C16 C15 118.8(2) . . ? C18 C17 C16 117.8(2) . . ? C18 C17 Si2 135.48(18) . . ? C16 C17 Si2 106.72(17) . . ? O6 C18 C17 118.1(2) . . ? O6 C18 C1 120.8(2) . . ? C17 C18 C1 120.9(2) . . ? C1 O1 C43 116.51(18) . . ? C6 O2 C47 114.32(18) . . ? C7 O3 C54 117.76(19) . . ? C12 O4 C58 118.44(19) . . ? C13 O5 C62 116.7(2) . . ? C18 O6 C69 114.69(18) . . ? C24 C19 C20 117.1(2) . . ? C24 C19 Si1 120.79(19) . . ? C20 C19 Si1 122.09(19) . . ? C21 C20 C19 121.7(2) . . ? C21 C20 H3 119.2 . . ? C19 C20 H3 119.2 . . ? C20 C21 C22 119.7(3) . . ? C20 C21 H4 120.2 . . ? C22 C21 H4 120.2 . . ? C23 C22 C21 120.2(2) . . ? C23 C22 H5 119.9 . . ? C21 C22 H5 119.9 . . ? C22 C23 C24 120.1(3) . . ? C22 C23 H6 120.0 . . ? C24 C23 H6 120.0 . . ? C23 C24 C19 121.3(2) . . ? C23 C24 H7 119.4 . . ? C19 C24 H7 119.4 . . ? C26 C25 C30 116.8(2) . . ? C26 C25 Si1 122.5(2) . . ? C30 C25 Si1 120.50(19) . . ? C25 C26 C27 122.1(3) . . ? C25 C26 H8 119.0 . . ? C27 C26 H8 119.0 . . ? C28 C27 C26 119.8(3) . . ? C28 C27 H9 120.1 . . ? C26 C27 H9 120.1 . . ? C27 C28 C29 119.9(3) . . ? C27 C28 H10 120.0 . . ? C29 C28 H10 120.0 . . ? C28 C29 C30 120.1(3) . . ? C28 C29 H11 119.9 . . ? C30 C29 H11 119.9 . . ? C29 C30 C25 121.2(3) . . ? C29 C30 H12 119.4 . . ? C25 C30 H12 119.4 . . ? C32 C31 C36 117.2(2) . . ? C32 C31 Si2 120.9(2) . . ? C36 C31 Si2 121.9(2) . . ? C31 C32 C33 122.0(3) . . ? C31 C32 H13 119.0 . . ? C33 C32 H13 119.0 . . ? C34 C33 C32 119.4(3) . . ? C34 C33 H14 120.3 . . ? C32 C33 H14 120.3 . . ? C35 C34 C33 120.3(3) . . ? C35 C34 H15 119.8 . . ? C33 C34 H15 119.8 . . ? C34 C35 C36 119.9(3) . . ? C34 C35 H16 120.0 . . ? C36 C35 H16 120.0 . . ? C35 C36 C31 121.2(3) . . ? C35 C36 H17 119.4 . . ? C31 C36 H17 119.4 . . ? C42 C37 C38 117.2(3) . . ? C42 C37 Si2 123.7(2) . . ? C38 C37 Si2 119.07(19) . . ? C37 C38 C39 121.9(3) . . ? C37 C38 H18 119.1 . . ? C39 C38 H18 119.1 . . ? C40 C39 C38 119.9(3) . . ? C40 C39 H19 120.0 . . ? C38 C39 H19 120.0 . . ? C39 C40 C41 119.4(3) . . ? C39 C40 H20 120.3 . . ? C41 C40 H20 120.3 . . ? C40 C41 C42 120.5(3) . . ? C40 C41 H21 119.7 . . ? C42 C41 H21 119.7 . . ? C37 C42 C41 121.0(3) . . ? C37 C42 H22 119.5 . . ? C41 C42 H22 119.5 . . ? O1 C43 C44 111.4(2) . . ? O1 C43 H23 109.3 . . ? C44 C43 H23 109.3 . . ? O1 C43 H24 109.3 . . ? C44 C43 H24 109.3 . . ? H23 C43 H24 108.0 . . ? C43 C44 C45 111.5(2) . . ? C43 C44 H25 109.3 . . ? C45 C44 H25 109.3 . . ? C43 C44 H26 109.3 . . ? C45 C44 H26 109.3 . . ? H25 C44 H26 108.0 . . ? C46 C45 C44 113.3(2) . . ? C46 C45 H27 108.9 . . ? C44 C45 H27 108.9 . . ? C46 C45 H28 108.9 . . ? C44 C45 H28 108.9 . . ? H27 C45 H28 107.7 . . ? C45 C46 H29 109.5 . . ? C45 C46 H30 109.5 . . ? H29 C46 H30 109.5 . . ? C45 C46 H31 109.5 . . ? H29 C46 H31 109.5 . . ? H30 C46 H31 109.5 . . ? O2 C47 C48 109.8(3) . . ? O2 C47 C51 106.7(3) . . ? O2 C47 H32 109.7 . . ? C48 C47 H32 109.7 . . ? C51 C47 H32 79.2 . . ? O2 C47 H33 109.7 . . ? C48 C47 H33 109.7 . . ? C51 C47 H33 137.2 . . ? H32 C47 H33 108.2 . . ? O2 C47 H34 110.4 . . ? C48 C47 H34 133.6 . . ? C51 C47 H34 110.4 . . ? H33 C47 H34 77.0 . . ? O2 C47 H35 110.4 . . ? C48 C47 H35 77.5 . . ? C51 C47 H35 110.4 . . ? H32 C47 H35 133.4 . . ? H34 C47 H35 108.6 . . ? C47 C48 C49 110.6(5) . . ? C47 C48 H36 109.5 . . ? C49 C48 H36 109.5 . . ? C47 C48 H37 109.5 . . ? C49 C48 H37 109.5 . . ? H36 C48 H37 108.1 . . ? C50 C49 C48 113.2(6) . . ? C50 C49 H38 108.9 . . ? C48 C49 H38 108.9 . . ? C50 C49 H39 108.9 . . ? C48 C49 H39 108.9 . . ? H38 C49 H39 107.8 . . ? C52 C51 C47 111.8(7) . . ? C52 C51 H43 109.3 . . ? C47 C51 H43 109.3 . . ? C52 C51 H44 109.3 . . ? C47 C51 H44 109.3 . . ? H43 C51 H44 107.9 . . ? C51 C52 C53 110.9(10) . . ? C51 C52 H45 109.5 . . ? C53 C52 H45 109.5 . . ? C51 C52 H46 109.5 . . ? C53 C52 H46 109.5 . . ? H45 C52 H46 108.0 . . ? C52 C53 H47 109.5 . . ? C52 C53 H48 109.5 . . ? H47 C53 H48 109.5 . . ? C52 C53 H49 109.5 . . ? H47 C53 H49 109.5 . . ? H48 C53 H49 109.5 . . ? O3 C54 C55 108.6(2) . . ? O3 C54 H50 110.0 . . ? C55 C54 H50 110.0 . . ? O3 C54 H51 110.0 . . ? C55 C54 H51 110.0 . . ? H50 C54 H51 108.3 . . ? C54 C55 C56 110.9(2) . . ? C54 C55 H52 109.5 . . ? C56 C55 H52 109.5 . . ? C54 C55 H53 109.5 . . ? C56 C55 H53 109.5 . . ? H52 C55 H53 108.1 . . ? C57 C56 C55 113.5(2) . . ? C57 C56 H54 108.9 . . ? C55 C56 H54 108.9 . . ? C57 C56 H55 108.9 . . ? C55 C56 H55 108.9 . . ? H54 C56 H55 107.7 . . ? C56 C57 H56 109.5 . . ? C56 C57 H57 109.5 . . ? H56 C57 H57 109.5 . . ? C56 C57 H58 109.5 . . ? H56 C57 H58 109.5 . . ? H57 C57 H58 109.5 . . ? O4 C58 C59 107.2(2) . . ? O4 C58 H59 110.3 . . ? C59 C58 H59 110.3 . . ? O4 C58 H60 110.3 . . ? C59 C58 H60 110.3 . . ? H59 C58 H60 108.5 . . ? C60 C59 C58 114.5(2) . . ? C60 C59 H61 108.6 . . ? C58 C59 H61 108.6 . . ? C60 C59 H62 108.6 . . ? C58 C59 H62 108.6 . . ? H61 C59 H62 107.6 . . ? C59 C60 C61 111.6(3) . . ? C59 C60 H63 109.3 . . ? C61 C60 H63 109.3 . . ? C59 C60 H64 109.3 . . ? C61 C60 H64 109.3 . . ? H63 C60 H64 108.0 . . ? C60 C61 H65 109.5 . . ? C60 C61 H66 109.5 . . ? H65 C61 H66 109.5 . . ? C60 C61 H67 109.5 . . ? H65 C61 H67 109.5 . . ? H66 C61 H67 109.5 . . ? O5 C62 C63 104.2(3) . . ? O5 C62 C66 105.6(5) . . ? O5 C62 H68 110.9 . . ? C63 C62 H68 110.9 . . ? C66 C62 H68 77.9 . . ? O5 C62 H69 110.9 . . ? C63 C62 H69 110.9 . . ? C66 C62 H69 136.5 . . ? H68 C62 H69 108.9 . . ? O5 C62 H70 110.6 . . ? C63 C62 H70 138.1 . . ? C66 C62 H70 110.6 . . ? H69 C62 H70 77.7 . . ? O5 C62 H71 110.6 . . ? C63 C62 H71 78.7 . . ? C66 C62 H71 110.6 . . ? H68 C62 H71 133.0 . . ? H70 C62 H71 108.7 . . ? C64 C63 C62 110.3(5) . . ? C64 C63 H72 109.6 . . ? C62 C63 H72 109.6 . . ? C64 C63 H73 109.6 . . ? C62 C63 H73 109.6 . . ? H72 C63 H73 108.1 . . ? C65 C64 C63 112.4(5) . . ? C65 C64 H74 109.1 . . ? C63 C64 H74 109.1 . . ? C65 C64 H75 109.1 . . ? C63 C64 H75 109.1 . . ? H74 C64 H75 107.9 . . ? C67 C66 C62 103.5(12) . . ? C67 C66 H79 111.1 . . ? C62 C66 H79 111.1 . . ? C67 C66 H80 111.1 . . ? C62 C66 H80 111.1 . . ? H79 C66 H80 109.0 . . ? C66 C67 C68 112.5(13) . . ? C66 C67 H81 109.1 . . ? C68 C67 H81 109.1 . . ? C66 C67 H82 109.1 . . ? C68 C67 H82 109.1 . . ? H81 C67 H82 107.8 . . ? C67 C68 H83 109.5 . . ? C67 C68 H84 109.5 . . ? H83 C68 H84 109.5 . . ? C67 C68 H85 109.5 . . ? H83 C68 H85 109.5 . . ? H84 C68 H85 109.5 . . ? O6 C69 C70 107.1(2) . . ? O6 C69 H86 110.3 . . ? C70 C69 H86 110.3 . . ? O6 C69 H87 110.3 . . ? C70 C69 H87 110.3 . . ? H86 C69 H87 108.5 . . ? C69 C70 C71 114.9(2) . . ? C69 C70 H88 108.6 . . ? C71 C70 H88 108.6 . . ? C69 C70 H89 108.6 . . ? C71 C70 H89 108.6 . . ? H88 C70 H89 107.5 . . ? C70 C71 C72 113.3(2) . . ? C70 C71 H90 108.9 . . ? C72 C71 H90 108.9 . . ? C70 C71 H91 108.9 . . ? C72 C71 H91 108.9 . . ? H90 C71 H91 107.7 . . ? C71 C72 H92 109.5 . . ? C71 C72 H93 109.5 . . ? H92 C72 H93 109.5 . . ? C71 C72 H94 109.5 . . ? H92 C72 H94 109.5 . . ? H93 C72 H94 109.5 . . ? 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 O1 C1 C2 C3 -178.62(19) . . . . ? C18 C1 C2 C3 -2.1(3) . . . . ? O1 C1 C2 Si1 6.0(4) . . . . ? C18 C1 C2 Si1 -177.45(19) . . . . ? C19 Si1 C2 C1 -65.8(3) . . . . ? C25 Si1 C2 C1 61.3(3) . . . . ? C5 Si1 C2 C1 176.7(3) . . . . ? C19 Si1 C2 C3 118.46(17) . . . . ? C25 Si1 C2 C3 -114.40(16) . . . . ? C5 Si1 C2 C3 0.97(16) . . . . ? C1 C2 C3 C16 -1.0(3) . . . . ? Si1 C2 C3 C16 175.73(19) . . . . ? C1 C2 C3 C4 -177.4(2) . . . . ? Si1 C2 C3 C4 -0.6(3) . . . . ? C16 C3 C4 C9 1.7(3) . . . . ? C2 C3 C4 C9 178.2(2) . . . . ? C16 C3 C4 C5 -176.7(2) . . . . ? C2 C3 C4 C5 -0.2(3) . . . . ? C9 C4 C5 C6 -0.1(3) . . . . ? C3 C4 C5 C6 178.3(2) . . . . ? C9 C4 C5 Si1 -177.43(18) . . . . ? C3 C4 C5 Si1 1.0(2) . . . . ? C19 Si1 C5 C6 64.7(3) . . . . ? C25 Si1 C5 C6 -63.6(3) . . . . ? C2 Si1 C5 C6 -177.9(2) . . . . ? C19 Si1 C5 C4 -118.53(17) . . . . ? C25 Si1 C5 C4 113.22(17) . . . . ? C2 Si1 C5 C4 -1.10(17) . . . . ? C4 C5 C6 O2 175.44(19) . . . . ? Si1 C5 C6 O2 -8.0(4) . . . . ? C4 C5 C6 C7 -1.4(3) . . . . ? Si1 C5 C6 C7 175.11(18) . . . . ? C5 C6 C7 O3 -178.5(2) . . . . ? O2 C6 C7 O3 4.6(3) . . . . ? C5 C6 C7 C8 1.3(4) . . . . ? O2 C6 C7 C8 -175.6(2) . . . . ? O3 C7 C8 C9 -179.9(2) . . . . ? C6 C7 C8 C9 0.3(4) . . . . ? C5 C4 C9 C8 1.6(3) . . . . ? C3 C4 C9 C8 -176.7(2) . . . . ? C5 C4 C9 C10 179.8(2) . . . . ? C3 C4 C9 C10 1.5(3) . . . . ? C7 C8 C9 C4 -1.7(3) . . . . ? C7 C8 C9 C10 -179.8(2) . . . . ? C4 C9 C10 C15 -4.2(3) . . . . ? C8 C9 C10 C15 173.8(2) . . . . ? C4 C9 C10 C11 175.8(2) . . . . ? C8 C9 C10 C11 -6.2(4) . . . . ? C15 C10 C11 C12 -2.3(3) . . . . ? C9 C10 C11 C12 177.8(2) . . . . ? C10 C11 C12 O4 -179.8(2) . . . . ? C10 C11 C12 C13 -1.7(4) . . . . ? O4 C12 C13 C14 -177.0(2) . . . . ? C11 C12 C13 C14 4.7(4) . . . . ? O4 C12 C13 O5 7.2(3) . . . . ? C11 C12 C13 O5 -171.1(2) . . . . ? O5 C13 C14 C15 172.3(2) . . . . ? C12 C13 C14 C15 -3.5(3) . . . . ? O5 C13 C14 Si2 -8.9(4) . . . . ? C12 C13 C14 Si2 175.29(19) . . . . ? C31 Si2 C14 C13 63.8(3) . . . . ? C37 Si2 C14 C13 -64.5(3) . . . . ? C17 Si2 C14 C13 -178.4(2) . . . . ? C31 Si2 C14 C15 -117.36(17) . . . . ? C37 Si2 C14 C15 114.34(17) . . . . ? C17 Si2 C14 C15 0.42(17) . . . . ? C11 C10 C15 C14 3.5(3) . . . . ? C9 C10 C15 C14 -176.5(2) . . . . ? C11 C10 C15 C16 -176.2(2) . . . . ? C9 C10 C15 C16 3.8(3) . . . . ? C13 C14 C15 C10 -0.6(3) . . . . ? Si2 C14 C15 C10 -179.69(19) . . . . ? C13 C14 C15 C16 179.1(2) . . . . ? Si2 C14 C15 C16 0.0(2) . . . . ? C2 C3 C16 C17 1.7(4) . . . . ? C4 C3 C16 C17 178.1(2) . . . . ? C2 C3 C16 C15 -178.6(2) . . . . ? C4 C3 C16 C15 -2.2(3) . . . . ? C10 C15 C16 C3 -0.6(3) . . . . ? C14 C15 C16 C3 179.8(2) . . . . ? C10 C15 C16 C17 179.1(2) . . . . ? C14 C15 C16 C17 -0.6(3) . . . . ? C3 C16 C17 C18 0.6(3) . . . . ? C15 C16 C17 C18 -179.0(2) . . . . ? C3 C16 C17 Si2 -179.48(18) . . . . ? C15 C16 C17 Si2 0.9(3) . . . . ? C31 Si2 C17 C18 -63.6(3) . . . . ? C37 Si2 C17 C18 62.2(3) . . . . ? C14 Si2 C17 C18 179.2(3) . . . . ? C31 Si2 C17 C16 116.59(17) . . . . ? C37 Si2 C17 C16 -117.67(18) . . . . ? C14 Si2 C17 C16 -0.70(17) . . . . ? C16 C17 C18 O6 -179.1(2) . . . . ? Si2 C17 C18 O6 1.0(4) . . . . ? C16 C17 C18 C1 -3.7(3) . . . . ? Si2 C17 C18 C1 176.49(19) . . . . ? O1 C1 C18 O6 -3.6(3) . . . . ? C2 C1 C18 O6 179.9(2) . . . . ? O1 C1 C18 C17 -179.0(2) . . . . ? C2 C1 C18 C17 4.5(4) . . . . ? C2 C1 O1 C43 -124.0(2) . . . . ? C18 C1 O1 C43 59.4(3) . . . . ? C5 C6 O2 C47 108.2(3) . . . . ? C7 C6 O2 C47 -75.0(3) . . . . ? C8 C7 O3 C54 -9.2(3) . . . . ? C6 C7 O3 C54 170.6(2) . . . . ? C11 C12 O4 C58 -7.4(3) . . . . ? C13 C12 O4 C58 174.3(2) . . . . ? C14 C13 O5 C62 99.1(3) . . . . ? C12 C13 O5 C62 -85.1(3) . . . . ? C17 C18 O6 C69 -107.9(2) . . . . ? C1 C18 O6 C69 76.6(3) . . . . ? C25 Si1 C19 C24 -98.5(2) . . . . ? C2 Si1 C19 C24 28.5(2) . . . . ? C5 Si1 C19 C24 132.68(19) . . . . ? C25 Si1 C19 C20 83.1(2) . . . . ? C2 Si1 C19 C20 -149.85(19) . . . . ? C5 Si1 C19 C20 -45.7(2) . . . . ? C24 C19 C20 C21 0.3(4) . . . . ? Si1 C19 C20 C21 178.7(2) . . . . ? C19 C20 C21 C22 -0.5(4) . . . . ? C20 C21 C22 C23 0.6(4) . . . . ? C21 C22 C23 C24 -0.5(4) . . . . ? C22 C23 C24 C19 0.3(4) . . . . ? C20 C19 C24 C23 -0.2(4) . . . . ? Si1 C19 C24 C23 -178.62(19) . . . . ? C19 Si1 C25 C26 6.3(3) . . . . ? C2 Si1 C25 C26 -122.1(2) . . . . ? C5 Si1 C25 C26 135.8(2) . . . . ? C19 Si1 C25 C30 -179.6(2) . . . . ? C2 Si1 C25 C30 52.0(2) . . . . ? C5 Si1 C25 C30 -50.1(2) . . . . ? C30 C25 C26 C27 -1.1(4) . . . . ? Si1 C25 C26 C27 173.2(2) . . . . ? C25 C26 C27 C28 0.1(4) . . . . ? C26 C27 C28 C29 1.0(5) . . . . ? C27 C28 C29 C30 -1.0(5) . . . . ? C28 C29 C30 C25 -0.1(4) . . . . ? C26 C25 C30 C29 1.1(4) . . . . ? Si1 C25 C30 C29 -173.3(2) . . . . ? C37 Si2 C31 C32 -76.4(2) . . . . ? C17 Si2 C31 C32 49.5(2) . . . . ? C14 Si2 C31 C32 153.3(2) . . . . ? C37 Si2 C31 C36 102.4(2) . . . . ? C17 Si2 C31 C36 -131.6(2) . . . . ? C14 Si2 C31 C36 -27.8(2) . . . . ? C36 C31 C32 C33 -0.4(4) . . . . ? Si2 C31 C32 C33 178.5(2) . . . . ? C31 C32 C33 C34 -0.5(5) . . . . ? C32 C33 C34 C35 0.9(5) . . . . ? C33 C34 C35 C36 -0.2(5) . . . . ? C34 C35 C36 C31 -0.8(4) . . . . ? C32 C31 C36 C35 1.1(4) . . . . ? Si2 C31 C36 C35 -177.8(2) . . . . ? C31 Si2 C37 C42 -1.6(3) . . . . ? C17 Si2 C37 C42 -129.5(2) . . . . ? C14 Si2 C37 C42 128.4(2) . . . . ? C31 Si2 C37 C38 174.7(2) . . . . ? C17 Si2 C37 C38 46.8(2) . . . . ? C14 Si2 C37 C38 -55.3(2) . . . . ? C42 C37 C38 C39 -1.4(4) . . . . ? Si2 C37 C38 C39 -178.0(2) . . . . ? C37 C38 C39 C40 1.1(4) . . . . ? C38 C39 C40 C41 -0.3(5) . . . . ? C39 C40 C41 C42 -0.1(5) . . . . ? C38 C37 C42 C41 1.0(5) . . . . ? Si2 C37 C42 C41 177.4(3) . . . . ? C40 C41 C42 C37 -0.3(6) . . . . ? C1 O1 C43 C44 108.0(2) . . . . ? O1 C43 C44 C45 174.0(2) . . . . ? C43 C44 C45 C46 175.7(2) . . . . ? C6 O2 C47 C48 175.2(4) . . . . ? C6 O2 C47 C51 138.8(5) . . . . ? O2 C47 C48 C49 -73.4(5) . . . . ? C51 C47 C48 C49 17.4(6) . . . . ? C47 C48 C49 C50 -174.4(6) . . . . ? O2 C47 C51 C52 64.1(7) . . . . ? C48 C47 C51 C52 -36.8(6) . . . . ? C47 C51 C52 C53 179.5(11) . . . . ? C7 O3 C54 C55 -178.7(2) . . . . ? O3 C54 C55 C56 176.6(2) . . . . ? C54 C55 C56 C57 66.1(3) . . . . ? C12 O4 C58 C59 -171.9(2) . . . . ? O4 C58 C59 C60 -65.4(3) . . . . ? C58 C59 C60 C61 179.8(3) . . . . ? C13 O5 C62 C63 -174.7(3) . . . . ? C13 O5 C62 C66 148.7(6) . . . . ? O5 C62 C63 C64 -73.5(5) . . . . ? C66 C62 C63 C64 23.6(9) . . . . ? C62 C63 C64 C65 -65.8(5) . . . . ? O5 C62 C66 C67 68.3(10) . . . . ? C63 C62 C66 C67 -24.4(7) . . . . ? C62 C66 C67 C68 50.0(11) . . . . ? C18 O6 C69 C70 170.0(2) . . . . ? O6 C69 C70 C71 60.7(3) . . . . ? C69 C70 C71 C72 -171.8(2) . . . . ? _diffrn_measured_fraction_theta_max 0.969 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.969 _refine_diff_density_max 0.530 _refine_diff_density_min -0.314 _refine_diff_density_rms 0.051 # Attachment '- si3triph4.cif' data_si3triph4 _database_code_depnum_ccdc_archive 'CCDC 780269' #TrackingRef '- si3triph4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H84 O6 Si3' _chemical_melting_point ? _exptl_crystal_description plate _exptl_crystal_colour colorless _diffrn_ambient_temperature 120(2) _chemical_formula_weight 1201.72 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' 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 monoclinic _symmetry_space_group_name_H-M 'P 21/a' _symmetry_int_tables_number 14 _chemical_absolute_configuration ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 27.695(8) _cell_length_b 15.054(5) _cell_length_c 32.739(11) _cell_angle_alpha 90.0000(14) _cell_angle_beta 102.6957(16) _cell_angle_gamma 90.0000(14) _cell_volume 13316(7) _cell_formula_units_Z 8 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 22060 _cell_measurement_theta_min 3.0402 _cell_measurement_theta_max 27.4835 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.199 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5136 _exptl_absorpt_coefficient_mu 0.125 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9755 _exptl_absorpt_correction_T_max 0.9755 _exptl_absorpt_process_details ; Jacobson, R. (1998), Rigaku, Private communication ; _exptl_special_details ; ? ; _diffrn_source_power 2.0000 _diffrn_source_voltage 50.0000 _diffrn_source_current 40.0000 _diffrn_radiation_probe ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71070 _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector CCD _diffrn_measurement_device ; Mercury CCD (2x2 bin mode) ; _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean 14.5666 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 59312 _diffrn_reflns_av_R_equivalents 0.0559 _diffrn_reflns_av_sigmaI/netI 0.0956 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 25.00 _reflns_number_total 22060 _reflns_number_gt 12809 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2000)' _computing_data_reduction 'CrystalClear (Rigaku Corp., 2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The high residual density could not be modeled probably due to the disordered solvent molecules. Platon SQUEEZE program was used. ; _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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 22060 _refine_ls_number_parameters 1570 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1983 _refine_ls_R_factor_gt 0.1509 _refine_ls_wR_factor_ref 0.4583 _refine_ls_wR_factor_gt 0.3891 _refine_ls_goodness_of_fit_ref 1.593 _refine_ls_restrained_S_all 1.593 _refine_ls_shift/su_max 0.773 _refine_ls_shift/su_mean 0.012 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Si1 Si 0.33985(6) 0.51683(12) 0.39720(5) 0.0197(4) Uani 1 1 d . . . Si2 Si 0.31760(7) 0.09189(12) 0.42660(6) 0.0218(5) Uani 1 1 d . . . Si3 Si 0.12863(7) 0.32234(12) 0.32529(6) 0.0219(5) Uani 1 1 d . . . C1 C 0.3091(2) 0.3513(4) 0.3981(2) 0.0228(15) Uani 1 1 d . . . C2 C 0.3548(2) 0.3945(4) 0.4105(2) 0.0210(14) Uani 1 1 d . . . C3 C 0.3943(2) 0.3407(5) 0.43175(19) 0.0231(15) Uani 1 1 d . . . C4 C 0.3872(2) 0.2499(5) 0.43870(19) 0.0238(15) Uani 1 1 d . . . C5 C 0.3423(2) 0.2081(4) 0.42548(19) 0.0231(15) Uani 1 1 d . . . C6 C 0.3026(2) 0.2607(4) 0.4047(2) 0.0218(15) Uani 1 1 d . . . C7 C 0.2555(2) 0.2167(4) 0.39061(19) 0.0198(14) Uani 1 1 d . . . C8 C 0.2522(2) 0.1255(4) 0.39998(19) 0.0217(15) Uani 1 1 d . . . C9 C 0.2055(3) 0.0879(4) 0.3854(2) 0.0233(15) Uani 1 1 d . . . C10 C 0.1648(3) 0.1385(5) 0.3610(2) 0.0247(15) Uani 1 1 d . . . C11 C 0.1692(2) 0.2283(4) 0.35232(19) 0.0208(14) Uani 1 1 d . . . C12 C 0.2160(2) 0.2660(4) 0.36851(19) 0.0185(14) Uani 1 1 d . . . C13 C 0.2223(2) 0.3595(5) 0.36101(19) 0.0214(14) Uani 1 1 d . . . C14 C 0.1804(2) 0.4068(4) 0.33966(19) 0.0202(14) Uani 1 1 d . . . C15 C 0.1867(2) 0.4967(5) 0.3338(2) 0.0219(15) Uani 1 1 d . . . C16 C 0.2334(2) 0.5386(4) 0.3479(2) 0.0210(14) Uani 1 1 d . . . C17 C 0.2747(2) 0.4910(4) 0.36933(19) 0.0203(14) Uani 1 1 d . . . C18 C 0.2672(2) 0.4011(4) 0.37507(19) 0.0205(14) Uani 1 1 d . . . O1 O 0.44173(16) 0.3694(3) 0.44739(14) 0.0285(11) Uani 1 1 d . . . O2 O 0.42837(16) 0.2012(3) 0.45956(14) 0.0261(11) Uani 1 1 d . . . O3 O 0.19140(17) 0.0038(3) 0.39173(14) 0.0272(11) Uani 1 1 d . . . O4 O 0.12272(17) 0.0897(3) 0.34728(15) 0.0298(12) Uani 1 1 d . . . O5 O 0.14655(15) 0.5473(3) 0.31458(13) 0.0187(10) Uani 1 1 d . . . O6 O 0.23845(16) 0.6289(3) 0.34139(13) 0.0239(10) Uani 1 1 d . . . C19 C 0.3423(2) 0.5861(5) 0.4456(2) 0.0226(15) Uani 1 1 d . . . C20 C 0.3541(2) 0.5474(5) 0.4848(2) 0.0259(16) Uani 1 1 d . . . H1 H 0.3634 0.4866 0.4873 0.031 Uiso 1 1 calc R . . C21 C 0.3527(3) 0.5974(5) 0.5218(2) 0.0298(17) Uani 1 1 d . . . H2 H 0.3596 0.5698 0.5486 0.036 Uiso 1 1 calc R . . C22 C 0.3412(3) 0.6857(5) 0.5177(2) 0.0304(17) Uani 1 1 d . . . H3 H 0.3414 0.7206 0.5419 0.037 Uiso 1 1 calc R . . C23 C 0.3291(3) 0.7253(5) 0.4776(2) 0.0392(19) Uani 1 1 d . . . H4 H 0.3198 0.7861 0.4746 0.047 Uiso 1 1 calc R . . C24 C 0.3310(3) 0.6744(5) 0.4431(2) 0.0333(18) Uani 1 1 d . . . H5 H 0.3241 0.7019 0.4164 0.040 Uiso 1 1 calc R . . C25 C 0.3740(2) 0.5765(4) 0.3626(2) 0.0248(15) Uani 1 1 d . . . C26 C 0.4108(2) 0.6377(5) 0.3759(2) 0.0267(16) Uani 1 1 d . . . H6 H 0.4207 0.6493 0.4050 0.032 Uiso 1 1 calc R . . C27 C 0.4344(3) 0.6834(5) 0.3490(2) 0.0353(18) Uani 1 1 d . . . H7 H 0.4597 0.7251 0.3598 0.042 Uiso 1 1 calc R . . C28 C 0.4209(3) 0.6677(5) 0.3069(2) 0.0355(18) Uani 1 1 d . . . H8 H 0.4369 0.6983 0.2883 0.043 Uiso 1 1 calc R . . C29 C 0.3838(3) 0.6072(6) 0.2917(2) 0.044(2) Uani 1 1 d . . . H9 H 0.3743 0.5968 0.2624 0.053 Uiso 1 1 calc R . . C30 C 0.3600(3) 0.5608(5) 0.3189(2) 0.0350(18) Uani 1 1 d . . . H10 H 0.3346 0.5192 0.3081 0.042 Uiso 1 1 calc R . . C31 C 0.3249(3) 0.0458(5) 0.4800(2) 0.0261(16) Uani 1 1 d . . . C32 C 0.2896(3) 0.0598(5) 0.5041(2) 0.0306(17) Uani 1 1 d . . . H11 H 0.2614 0.0951 0.4930 0.037 Uiso 1 1 calc R . . C33 C 0.2948(3) 0.0234(6) 0.5437(2) 0.045(2) Uani 1 1 d . . . H12 H 0.2702 0.0331 0.5594 0.053 Uiso 1 1 calc R . . C34 C 0.3358(3) -0.0267(5) 0.5599(2) 0.0383(19) Uani 1 1 d . . . H13 H 0.3394 -0.0533 0.5868 0.046 Uiso 1 1 calc R . . C35 C 0.3716(3) -0.0387(6) 0.5376(2) 0.046(2) Uani 1 1 d . . . H14 H 0.4003 -0.0724 0.5495 0.055 Uiso 1 1 calc R . . C36 C 0.3671(3) -0.0033(5) 0.4987(2) 0.037(2) Uani 1 1 d . . . H15 H 0.3928 -0.0119 0.4840 0.045 Uiso 1 1 calc R . . C37 C 0.3462(2) 0.0198(5) 0.3919(2) 0.0254(16) Uani 1 1 d . . . C38 C 0.3529(3) -0.0729(5) 0.3978(2) 0.0357(18) Uani 1 1 d . . . H16 H 0.3449 -0.1000 0.4217 0.043 Uiso 1 1 calc R . . C39 C 0.3705(3) -0.1242(5) 0.3701(3) 0.0360(19) Uani 1 1 d . . . H17 H 0.3749 -0.1862 0.3749 0.043 Uiso 1 1 calc R . . C40 C 0.3822(3) -0.0859(5) 0.3345(3) 0.0361(19) Uani 1 1 d . . . H18 H 0.3943 -0.1213 0.3149 0.043 Uiso 1 1 calc R . . C41 C 0.3756(3) 0.0045(6) 0.3285(2) 0.039(2) Uani 1 1 d . . . H19 H 0.3831 0.0307 0.3042 0.046 Uiso 1 1 calc R . . C42 C 0.3586(3) 0.0579(5) 0.3565(2) 0.0311(17) Uani 1 1 d . . . H20 H 0.3553 0.1201 0.3518 0.037 Uiso 1 1 calc R . . C43 C 0.0759(2) 0.3429(5) 0.3509(2) 0.0263(16) Uani 1 1 d . . . C44 C 0.0642(2) 0.2870(5) 0.3809(2) 0.0266(16) Uani 1 1 d . . . H21 H 0.0832 0.2345 0.3882 0.032 Uiso 1 1 calc R . . C45 C 0.0260(3) 0.3047(5) 0.4005(2) 0.0364(19) Uani 1 1 d . . . H22 H 0.0192 0.2653 0.4212 0.044 Uiso 1 1 calc R . . C46 C -0.0028(3) 0.3816(5) 0.3898(2) 0.0299(17) Uani 1 1 d . . . H23 H -0.0296 0.3942 0.4026 0.036 Uiso 1 1 calc R . . C47 C 0.0084(3) 0.4378(5) 0.3605(2) 0.0335(18) Uani 1 1 d . . . H24 H -0.0104 0.4907 0.3538 0.040 Uiso 1 1 calc R . . C48 C 0.0467(2) 0.4200(5) 0.3402(2) 0.0291(17) Uani 1 1 d . . . H25 H 0.0530 0.4594 0.3194 0.035 Uiso 1 1 calc R . . C49 C 0.1103(2) 0.3109(4) 0.2669(2) 0.0263(16) Uani 1 1 d . . . C50 C 0.0619(3) 0.2978(5) 0.2445(2) 0.0324(17) Uani 1 1 d . . . H26 H 0.0354 0.2997 0.2587 0.039 Uiso 1 1 calc R . . C51 C 0.0520(3) 0.2822(5) 0.2027(2) 0.043(2) Uani 1 1 d . . . H27 H 0.0187 0.2729 0.1882 0.051 Uiso 1 1 calc R . . C52 C 0.0891(3) 0.2796(5) 0.1807(2) 0.043(2) Uani 1 1 d . . . H28 H 0.0816 0.2690 0.1514 0.051 Uiso 1 1 calc R . . C53 C 0.1376(4) 0.2926(5) 0.2023(3) 0.047(2) Uani 1 1 d . . . H29 H 0.1639 0.2919 0.1879 0.056 Uiso 1 1 calc R . . C54 C 0.1470(3) 0.3065(5) 0.2449(2) 0.0337(18) Uani 1 1 d . . . H30 H 0.1804 0.3134 0.2596 0.040 Uiso 1 1 calc R . . C55 C 0.4574(2) 0.4529(5) 0.4329(2) 0.0272(16) Uani 1 1 d . . . H31 H 0.4409 0.5030 0.4439 0.033 Uiso 1 1 calc R . . H32 H 0.4490 0.4553 0.4019 0.033 Uiso 1 1 calc R . . C56 C 0.5130(2) 0.4580(5) 0.4492(2) 0.0251(15) Uani 1 1 d . . . H33 H 0.5205 0.4563 0.4801 0.030 Uiso 1 1 calc R . . H34 H 0.5286 0.4055 0.4392 0.030 Uiso 1 1 calc R . . C57 C 0.5350(3) 0.5412(5) 0.4350(2) 0.0330(18) Uani 1 1 d . . . H35 H 0.5142 0.5926 0.4390 0.040 Uiso 1 1 calc R . . H36 H 0.5683 0.5506 0.4530 0.040 Uiso 1 1 calc R . . C58 C 0.5390(3) 0.5382(5) 0.3909(3) 0.041(2) Uani 1 1 d . . . H37 H 0.5528 0.5945 0.3835 0.061 Uiso 1 1 calc R . . H38 H 0.5062 0.5291 0.3728 0.061 Uiso 1 1 calc R . . H39 H 0.5609 0.4892 0.3869 0.061 Uiso 1 1 calc R . . C59 C 0.4435(3) 0.2210(6) 0.5039(2) 0.039(2) Uani 1 1 d . . . H40 H 0.4318 0.1735 0.5203 0.047 Uiso 1 1 calc R . . H41 H 0.4284 0.2777 0.5100 0.047 Uiso 1 1 calc R . . C60 C 0.5002(3) 0.2279(6) 0.5168(3) 0.044(2) Uani 1 1 d . . . H42 H 0.5119 0.2705 0.4980 0.053 Uiso 1 1 calc R . . H43 H 0.5098 0.2514 0.5457 0.053 Uiso 1 1 calc R . . C61 C 0.5249(3) 0.1398(5) 0.5147(2) 0.0335(18) Uani 1 1 d . . . H44 H 0.5127 0.1148 0.4863 0.040 Uiso 1 1 calc R . . H45 H 0.5609 0.1502 0.5183 0.040 Uiso 1 1 calc R . . C62 C 0.5176(3) 0.0726(6) 0.5456(3) 0.052(2) Uani 1 1 d . . . H46 H 0.5346 0.0176 0.5411 0.078 Uiso 1 1 calc R . . H47 H 0.4822 0.0608 0.5423 0.078 Uiso 1 1 calc R . . H48 H 0.5312 0.0948 0.5739 0.078 Uiso 1 1 calc R . . C63 C 0.2298(3) -0.0594(5) 0.4108(2) 0.0357(18) Uani 1 1 d . . . H49 H 0.2448 -0.0419 0.4400 0.043 Uiso 1 1 calc R . . H50 H 0.2562 -0.0617 0.3947 0.043 Uiso 1 1 calc R . . C64 C 0.2045(3) -0.1487(5) 0.4098(2) 0.040(2) Uani 1 1 d . . . H51 H 0.1838 -0.1585 0.3814 0.048 Uiso 1 1 calc R . . H52 H 0.2301 -0.1958 0.4151 0.048 Uiso 1 1 calc R . . C65 C 0.1728(3) -0.1575(6) 0.4409(3) 0.053(2) Uani 1 1 d . . . H53 H 0.1519 -0.2110 0.4341 0.064 Uiso 1 1 calc R . . H54 H 0.1505 -0.1054 0.4383 0.064 Uiso 1 1 calc R . . C66 C 0.2031(4) -0.1646(6) 0.4885(3) 0.055(2) Uani 1 1 d . . . H55 H 0.1799 -0.1701 0.5071 0.082 Uiso 1 1 calc R . . H56 H 0.2233 -0.1112 0.4959 0.082 Uiso 1 1 calc R . . H57 H 0.2246 -0.2170 0.4917 0.082 Uiso 1 1 calc R . . C67 C 0.0917(3) 0.1156(5) 0.3080(2) 0.0322(17) Uani 1 1 d . . . H58 H 0.1124 0.1355 0.2887 0.039 Uiso 1 1 calc R . . H59 H 0.0702 0.1657 0.3124 0.039 Uiso 1 1 calc R . . C68 C 0.0601(3) 0.0382(5) 0.2891(2) 0.0325(17) Uani 1 1 d . . . H60 H 0.0373 0.0226 0.3074 0.039 Uiso 1 1 calc R . . H61 H 0.0397 0.0563 0.2616 0.039 Uiso 1 1 calc R . . C69 C 0.0894(3) -0.0422(5) 0.2832(2) 0.0322(17) Uani 1 1 d . . . H62 H 0.1044 -0.0681 0.3108 0.039 Uiso 1 1 calc R . . H63 H 0.1166 -0.0247 0.2695 0.039 Uiso 1 1 calc R . . C70 C 0.0571(3) -0.1118(6) 0.2563(3) 0.052(2) Uani 1 1 d . . . H64 H 0.0773 -0.1636 0.2530 0.079 Uiso 1 1 calc R . . H65 H 0.0426 -0.0866 0.2288 0.079 Uiso 1 1 calc R . . H66 H 0.0305 -0.1300 0.2700 0.079 Uiso 1 1 calc R . . C71 C 0.1290(2) 0.6048(5) 0.34329(19) 0.0233(15) Uani 1 1 d . . . H67 H 0.1562 0.6441 0.3576 0.028 Uiso 1 1 calc R . . H68 H 0.1179 0.5688 0.3648 0.028 Uiso 1 1 calc R . . C72 C 0.0867(2) 0.6601(5) 0.3198(2) 0.0269(16) Uani 1 1 d . . . H69 H 0.0968 0.6889 0.2958 0.032 Uiso 1 1 calc R . . H70 H 0.0583 0.6206 0.3085 0.032 Uiso 1 1 calc R . . C73 C 0.0705(3) 0.7297(5) 0.3461(2) 0.0354(18) Uani 1 1 d . . . H71 H 0.0417 0.7615 0.3291 0.042 Uiso 1 1 calc R . . H72 H 0.0976 0.7734 0.3545 0.042 Uiso 1 1 calc R . . C74 C 0.0567(3) 0.6937(6) 0.3846(3) 0.048(2) Uani 1 1 d . . . H73 H 0.0467 0.7428 0.4007 0.072 Uiso 1 1 calc R . . H74 H 0.0852 0.6629 0.4018 0.072 Uiso 1 1 calc R . . H75 H 0.0291 0.6520 0.3765 0.072 Uiso 1 1 calc R . . C75 C 0.2310(3) 0.6519(5) 0.2975(2) 0.0286(16) Uani 1 1 d . . . H76 H 0.2058 0.6124 0.2805 0.034 Uiso 1 1 calc R . . H77 H 0.2623 0.6450 0.2880 0.034 Uiso 1 1 calc R . . C76 C 0.2134(3) 0.7494(5) 0.2926(2) 0.0337(18) Uani 1 1 d . . . H78 H 0.2037 0.7639 0.2625 0.040 Uiso 1 1 calc R . . H79 H 0.1837 0.7560 0.3046 0.040 Uiso 1 1 calc R . . C77 C 0.2531(3) 0.8157(5) 0.3142(2) 0.0350(18) Uani 1 1 d . . . H80 H 0.2606 0.8049 0.3448 0.042 Uiso 1 1 calc R . . H81 H 0.2838 0.8058 0.3041 0.042 Uiso 1 1 calc R . . C78 C 0.2367(3) 0.9111(5) 0.3058(3) 0.042(2) Uani 1 1 d . . . H82 H 0.2628 0.9510 0.3203 0.064 Uiso 1 1 calc R . . H83 H 0.2064 0.9214 0.3161 0.064 Uiso 1 1 calc R . . H84 H 0.2301 0.9227 0.2756 0.064 Uiso 1 1 calc R . . Si4 Si 0.38763(7) 0.32987(13) 0.17242(6) 0.0247(5) Uani 1 1 d . . . Si5 Si 0.20203(7) 0.08062(12) 0.08146(5) 0.0198(4) Uani 1 1 d . . . Si6 Si 0.17062(7) 0.50644(12) 0.10264(6) 0.0202(4) Uani 1 1 d . . . C79 C 0.3009(2) 0.2674(4) 0.1314(2) 0.0219(14) Uani 1 1 d . . . C80 C 0.3494(2) 0.2336(5) 0.1464(2) 0.0262(16) Uani 1 1 d . . . C81 C 0.3564(2) 0.1450(5) 0.1381(2) 0.0269(16) Uani 1 1 d . . . C82 C 0.3160(2) 0.0904(4) 0.1165(2) 0.0218(15) Uani 1 1 d . . . C83 C 0.2681(2) 0.1222(4) 0.10389(19) 0.0194(14) Uani 1 1 d . . . C84 C 0.2619(2) 0.2136(4) 0.11208(19) 0.0205(14) Uani 1 1 d . . . C85 C 0.2138(2) 0.2519(4) 0.09956(19) 0.0169(13) Uani 1 1 d . . . C86 C 0.1750(2) 0.1954(4) 0.08090(19) 0.0200(14) Uani 1 1 d . . . C87 C 0.1285(2) 0.2334(4) 0.06783(19) 0.0185(14) Uani 1 1 d . . . C88 C 0.1195(2) 0.3241(4) 0.0744(2) 0.0218(15) Uani 1 1 d . . . C89 C 0.1579(2) 0.3820(4) 0.09216(19) 0.0173(14) Uani 1 1 d . . . C90 C 0.2056(2) 0.3421(4) 0.1049(2) 0.0206(14) Uani 1 1 d . . . C91 C 0.2471(2) 0.3968(4) 0.12422(19) 0.0168(13) Uani 1 1 d . . . C92 C 0.2385(2) 0.4868(4) 0.12794(19) 0.0171(13) Uani 1 1 d . . . C93 C 0.2779(2) 0.5397(4) 0.1476(2) 0.0199(14) Uani 1 1 d . . . C94 C 0.3259(2) 0.5015(5) 0.1627(2) 0.0244(15) Uani 1 1 d . . . C95 C 0.3343(2) 0.4100(4) 0.1586(2) 0.0205(14) Uani 1 1 d . . . C96 C 0.2928(2) 0.3595(4) 0.13796(19) 0.0197(14) Uani 1 1 d . . . O7 O 0.40394(17) 0.1106(3) 0.14828(15) 0.0311(12) Uani 1 1 d . . . O8 O 0.33125(16) 0.0058(3) 0.11030(14) 0.0268(11) Uani 1 1 d . . . O9 O 0.08848(15) 0.1784(3) 0.05038(13) 0.0222(10) Uani 1 1 d . . . O10 O 0.07055(16) 0.3477(3) 0.06172(14) 0.0243(11) Uani 1 1 d . . . O11 O 0.27303(18) 0.6299(3) 0.14890(16) 0.0341(12) Uani 1 1 d . . . O12 O 0.36324(16) 0.5538(3) 0.18391(13) 0.0230(10) Uani 1 1 d . . . C97 C 0.4081(3) 0.3185(5) 0.2299(2) 0.0329(18) Uani 1 1 d . . . C98 C 0.4188(4) 0.2368(6) 0.2487(3) 0.052(2) Uani 1 1 d . . . H85 H 0.4147 0.1850 0.2317 0.063 Uiso 1 1 calc R . . C99 C 0.4358(4) 0.2277(7) 0.2921(3) 0.066(3) Uani 1 1 d . . . H86 H 0.4436 0.1707 0.3041 0.079 Uiso 1 1 calc R . . C100 C 0.4410(3) 0.3021(6) 0.3170(3) 0.051(2) Uani 1 1 d . . . H87 H 0.4508 0.2965 0.3466 0.061 Uiso 1 1 calc R . . C101 C 0.4321(3) 0.3851(6) 0.2989(3) 0.051(2) Uani 1 1 d . . . H88 H 0.4376 0.4371 0.3157 0.061 Uiso 1 1 calc R . . C102 C 0.4152(3) 0.3915(6) 0.2560(2) 0.048(2) Uani 1 1 d . . . H89 H 0.4081 0.4487 0.2439 0.058 Uiso 1 1 calc R . . C103 C 0.4412(2) 0.3569(5) 0.1491(2) 0.0248(15) Uani 1 1 d . . . C104 C 0.4511(3) 0.3087(5) 0.1149(2) 0.0301(17) Uani 1 1 d . . . H90 H 0.4293 0.2621 0.1031 0.036 Uiso 1 1 calc R . . C105 C 0.4910(3) 0.3274(5) 0.0984(2) 0.0361(19) Uani 1 1 d . . . H91 H 0.4964 0.2939 0.0752 0.043 Uiso 1 1 calc R . . C106 C 0.5236(3) 0.3940(5) 0.1148(2) 0.0376(19) Uani 1 1 d . . . H92 H 0.5513 0.4072 0.1031 0.045 Uiso 1 1 calc R . . C107 C 0.5148(3) 0.4424(5) 0.1496(2) 0.0341(18) Uani 1 1 d . . . H93 H 0.5373 0.4876 0.1619 0.041 Uiso 1 1 calc R . . C108 C 0.4745(3) 0.4247(5) 0.1655(2) 0.0328(17) Uani 1 1 d . . . H94 H 0.4688 0.4590 0.1883 0.039 Uiso 1 1 calc R . . C109 C 0.1791(3) 0.0107(5) 0.1207(2) 0.0272(16) Uani 1 1 d . . . C110 C 0.1659(3) 0.0520(5) 0.1552(2) 0.0324(17) Uani 1 1 d . . . H95 H 0.1675 0.1149 0.1578 0.039 Uiso 1 1 calc R . . C111 C 0.1510(3) 0.0030(5) 0.1846(2) 0.040(2) Uani 1 1 d . . . H96 H 0.1415 0.0323 0.2074 0.048 Uiso 1 1 calc R . . C112 C 0.1491(3) -0.0867(6) 0.1828(3) 0.052(2) Uani 1 1 d . . . H97 H 0.1399 -0.1198 0.2046 0.062 Uiso 1 1 calc R . . C113 C 0.1604(3) -0.1293(6) 0.1494(3) 0.047(2) Uani 1 1 d . . . H98 H 0.1567 -0.1919 0.1470 0.057 Uiso 1 1 calc R . . C114 C 0.1772(3) -0.0822(5) 0.1190(2) 0.0342(18) Uani 1 1 d . . . H99 H 0.1874 -0.1128 0.0970 0.041 Uiso 1 1 calc R . . C115 C 0.1863(2) 0.0316(4) 0.0287(2) 0.0233(15) Uani 1 1 d . . . C116 C 0.1459(3) -0.0248(5) 0.0161(2) 0.0330(17) Uani 1 1 d . . . H100 H 0.1286 -0.0448 0.0364 0.040 Uiso 1 1 calc R . . C117 C 0.1299(3) -0.0530(5) -0.0252(3) 0.044(2) Uani 1 1 d . . . H101 H 0.1015 -0.0899 -0.0331 0.052 Uiso 1 1 calc R . . C118 C 0.1549(3) -0.0272(6) -0.0534(2) 0.049(2) Uani 1 1 d . . . H102 H 0.1442 -0.0470 -0.0815 0.059 Uiso 1 1 calc R . . C119 C 0.1964(3) 0.0276(6) -0.0433(2) 0.044(2) Uani 1 1 d . . . H103 H 0.2136 0.0453 -0.0641 0.053 Uiso 1 1 calc R . . C120 C 0.2116(3) 0.0554(5) -0.0026(2) 0.0321(17) Uani 1 1 d . . . H104 H 0.2402 0.0920 0.0048 0.039 Uiso 1 1 calc R . . C121 C 0.1372(2) 0.5616(4) 0.1397(2) 0.0230(15) Uani 1 1 d . . . C122 C 0.1430(3) 0.5308(5) 0.1806(2) 0.0345(18) Uani 1 1 d . . . H105 H 0.1638 0.4811 0.1893 0.041 Uiso 1 1 calc R . . C123 C 0.1198(3) 0.5697(6) 0.2081(3) 0.047(2) Uani 1 1 d . . . H106 H 0.1240 0.5462 0.2355 0.056 Uiso 1 1 calc R . . C124 C 0.0901(3) 0.6433(6) 0.1967(3) 0.052(2) Uani 1 1 d . . . H107 H 0.0748 0.6715 0.2165 0.062 Uiso 1 1 calc R . . C125 C 0.0827(3) 0.6756(5) 0.1564(2) 0.0330(18) Uani 1 1 d . . . H108 H 0.0616 0.7251 0.1479 0.040 Uiso 1 1 calc R . . C126 C 0.1067(2) 0.6347(5) 0.1284(2) 0.0290(16) Uani 1 1 d . . . H109 H 0.1021 0.6573 0.1008 0.035 Uiso 1 1 calc R . . C127 C 0.1625(2) 0.5735(4) 0.05318(19) 0.0201(14) Uani 1 1 d . . . C128 C 0.1429(3) 0.5391(5) 0.0141(2) 0.0288(16) Uani 1 1 d . . . H110 H 0.1327 0.4787 0.0117 0.035 Uiso 1 1 calc R . . C129 C 0.1378(3) 0.5905(5) -0.0224(2) 0.0341(18) Uani 1 1 d . . . H111 H 0.1252 0.5645 -0.0490 0.041 Uiso 1 1 calc R . . C130 C 0.1510(3) 0.6788(5) -0.0194(2) 0.0319(17) Uani 1 1 d . . . H112 H 0.1462 0.7150 -0.0438 0.038 Uiso 1 1 calc R . . C131 C 0.1717(3) 0.7146(5) 0.0201(2) 0.0367(18) Uani 1 1 d . . . H113 H 0.1823 0.7748 0.0223 0.044 Uiso 1 1 calc R . . C132 C 0.1769(3) 0.6625(5) 0.0563(2) 0.0313(17) Uani 1 1 d . . . H114 H 0.1902 0.6878 0.0830 0.038 Uiso 1 1 calc R . . C133 C 0.4129(3) 0.0367(5) 0.1763(3) 0.044(2) Uani 1 1 d . . . H115 H 0.4038 -0.0193 0.1606 0.053 Uiso 1 1 calc R . . H116 H 0.3925 0.0420 0.1975 0.053 Uiso 1 1 calc R . . C134 C 0.4674(3) 0.0357(5) 0.1976(3) 0.041(2) Uani 1 1 d . . . H117 H 0.4868 0.0345 0.1755 0.049 Uiso 1 1 calc R . . H118 H 0.4752 0.0922 0.2131 0.049 Uiso 1 1 calc R . . C135 C 0.4841(4) -0.0354(8) 0.2258(4) 0.091(4) Uani 1 1 d . . . H119 H 0.4978 -0.0798 0.2091 0.109 Uiso 1 1 calc R . . H120 H 0.5129 -0.0110 0.2462 0.109 Uiso 1 1 calc R . . C136 C 0.4577(4) -0.0856(9) 0.2501(3) 0.086(4) Uani 1 1 d . . . H121 H 0.4794 -0.1317 0.2654 0.129 Uiso 1 1 calc R . . H122 H 0.4290 -0.1134 0.2316 0.129 Uiso 1 1 calc R . . H123 H 0.4465 -0.0465 0.2700 0.129 Uiso 1 1 calc R . . C137 C 0.2984(3) -0.0535(5) 0.0823(2) 0.0342(18) Uani 1 1 d . . . H124 H 0.2862 -0.0248 0.0547 0.041 Uiso 1 1 calc R . . H125 H 0.2696 -0.0695 0.0941 0.041 Uiso 1 1 calc R . . C138 C 0.3283(3) -0.1344(5) 0.0778(3) 0.041(2) Uani 1 1 d . . . H126 H 0.3420 -0.1595 0.1059 0.050 Uiso 1 1 calc R . . H127 H 0.3564 -0.1169 0.0654 0.050 Uiso 1 1 calc R . . C139 C 0.2983(3) -0.2059(5) 0.0504(3) 0.050(2) Uani 1 1 d . . . H128 H 0.2689 -0.2208 0.0617 0.060 Uiso 1 1 calc R . . H129 H 0.3187 -0.2602 0.0517 0.060 Uiso 1 1 calc R . . C140 C 0.2809(3) -0.1771(6) 0.0043(2) 0.048(2) Uani 1 1 d . . . H130 H 0.2615 -0.2250 -0.0117 0.072 Uiso 1 1 calc R . . H131 H 0.3098 -0.1643 -0.0075 0.072 Uiso 1 1 calc R . . H132 H 0.2604 -0.1237 0.0028 0.072 Uiso 1 1 calc R . . C141 C 0.0748(3) 0.1850(5) 0.0060(2) 0.0296(17) Uani 1 1 d . . . H133 H 0.1004 0.1568 -0.0066 0.036 Uiso 1 1 calc R . . H134 H 0.0721 0.2483 -0.0025 0.036 Uiso 1 1 calc R . . C142 C 0.0267(3) 0.1402(8) -0.0091(3) 0.064(3) Uani 1 1 d . . . H135 H 0.0013 0.1715 0.0026 0.077 Uiso 1 1 calc R . . H136 H 0.0292 0.0788 0.0021 0.077 Uiso 1 1 calc R . . C143 C 0.0092(3) 0.1360(7) -0.0557(3) 0.057(3) Uani 1 1 d . . . H137 H 0.0149 0.1947 -0.0675 0.068 Uiso 1 1 calc R . . H138 H 0.0298 0.0922 -0.0667 0.068 Uiso 1 1 calc R . . C144 C -0.0428(4) 0.1121(8) -0.0710(3) 0.073(3) Uani 1 1 d . . . H139 H -0.0506 0.1116 -0.1017 0.110 Uiso 1 1 calc R . . H140 H -0.0638 0.1556 -0.0610 0.110 Uiso 1 1 calc R . . H141 H -0.0487 0.0529 -0.0606 0.110 Uiso 1 1 calc R . . C145 C 0.0558(3) 0.4300(4) 0.0772(2) 0.0286(16) Uani 1 1 d . . . H142 H 0.0655 0.4803 0.0612 0.034 Uiso 1 1 calc R . . H143 H 0.0722 0.4375 0.1071 0.034 Uiso 1 1 calc R . . C146 C 0.0008(3) 0.4280(5) 0.0722(3) 0.0363(19) Uani 1 1 d . . . H144 H -0.0079 0.3826 0.0913 0.044 Uiso 1 1 calc R . . H145 H -0.0147 0.4104 0.0432 0.044 Uiso 1 1 calc R . . C147 C -0.0201(3) 0.5175(5) 0.0816(3) 0.0382(19) Uani 1 1 d . . . H146 H -0.0542 0.5088 0.0856 0.046 Uiso 1 1 calc R . . H147 H 0.0001 0.5410 0.1081 0.046 Uiso 1 1 calc R . . C148 C -0.0211(3) 0.5840(6) 0.0479(3) 0.049(2) Uani 1 1 d . . . H148 H -0.0341 0.6404 0.0558 0.074 Uiso 1 1 calc R . . H149 H -0.0423 0.5624 0.0218 0.074 Uiso 1 1 calc R . . H150 H 0.0126 0.5931 0.0438 0.074 Uiso 1 1 calc R . . C149 C 0.2731(4) 0.6680(7) 0.1882(3) 0.069(3) Uani 1 1 d . . . H151 H 0.2958 0.6352 0.2107 0.083 Uiso 1 1 calc R . . H152 H 0.2394 0.6666 0.1939 0.083 Uiso 1 1 calc R . . C150 C 0.2916(6) 0.7690(9) 0.1858(6) 0.151(8) Uani 1 1 d . . . H153 H 0.3256 0.7658 0.1809 0.181 Uiso 1 1 calc R . . H154 H 0.2706 0.7953 0.1602 0.181 Uiso 1 1 calc R . . C151 C 0.2928(4) 0.8264(8) 0.2157(4) 0.081(4) Uani 1 1 d . . . H155 H 0.3203 0.8095 0.2392 0.098 Uiso 1 1 calc R . . H156 H 0.2617 0.8198 0.2257 0.098 Uiso 1 1 calc R . . C152 C 0.2984(4) 0.9183(7) 0.2072(3) 0.070(3) Uani 1 1 d . . . H157 H 0.3001 0.9528 0.2329 0.105 Uiso 1 1 calc R . . H158 H 0.2701 0.9382 0.1857 0.105 Uiso 1 1 calc R . . H159 H 0.3290 0.9269 0.1973 0.105 Uiso 1 1 calc R . . C154 C 0.3890(3) 0.6049(5) 0.1582(2) 0.0266(16) Uani 1 1 d . . . H162 H 0.3659 0.6458 0.1399 0.032 Uiso 1 1 calc R . . H163 H 0.4042 0.5652 0.1404 0.032 Uiso 1 1 calc R . . C155 C 0.4284(3) 0.6564(5) 0.1881(2) 0.0326(17) Uani 1 1 d . . . H164 H 0.4462 0.6158 0.2101 0.039 Uiso 1 1 calc R . . H165 H 0.4124 0.7029 0.2019 0.039 Uiso 1 1 calc R . . C156 C 0.4659(3) 0.7004(5) 0.1659(2) 0.0348(18) Uani 1 1 d . . . H166 H 0.4929 0.7275 0.1872 0.042 Uiso 1 1 calc R . . H167 H 0.4807 0.6545 0.1508 0.042 Uiso 1 1 calc R . . C157 C 0.4420(3) 0.7705(6) 0.1356(3) 0.050(2) Uani 1 1 d . . . H168 H 0.4668 0.7972 0.1222 0.074 Uiso 1 1 calc R . . H169 H 0.4277 0.8164 0.1506 0.074 Uiso 1 1 calc R . . H170 H 0.4157 0.7435 0.1142 0.074 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Si1 0.0207(10) 0.0153(10) 0.0225(10) 0.0009(7) 0.0033(7) 0.0001(7) Si2 0.0259(10) 0.0154(11) 0.0246(10) 0.0036(8) 0.0065(8) 0.0060(7) Si3 0.0216(10) 0.0191(11) 0.0220(9) -0.0018(8) -0.0018(7) 0.0001(7) C1 0.023(4) 0.016(4) 0.026(4) 0.000(3) -0.002(3) 0.005(3) C2 0.024(4) 0.019(4) 0.020(3) -0.001(3) 0.006(3) 0.000(3) C3 0.024(4) 0.028(4) 0.018(3) 0.001(3) 0.006(3) 0.003(3) C4 0.028(4) 0.026(4) 0.020(3) 0.003(3) 0.011(3) 0.010(3) C5 0.029(4) 0.022(4) 0.018(3) -0.001(3) 0.004(3) 0.005(3) C6 0.025(4) 0.015(4) 0.025(3) 0.001(3) 0.004(3) 0.004(3) C7 0.029(4) 0.011(3) 0.022(3) -0.004(3) 0.010(3) 0.000(3) C8 0.028(4) 0.021(4) 0.018(3) -0.002(3) 0.009(3) 0.002(3) C9 0.035(4) 0.013(4) 0.024(4) 0.006(3) 0.011(3) -0.001(3) C10 0.031(4) 0.019(4) 0.022(3) -0.004(3) 0.003(3) -0.002(3) C11 0.025(4) 0.016(4) 0.020(3) -0.003(3) 0.002(3) -0.005(3) C12 0.025(3) 0.012(3) 0.018(3) -0.007(3) 0.004(3) -0.001(3) C13 0.020(3) 0.023(4) 0.020(3) -0.001(3) 0.003(3) 0.000(3) C14 0.028(4) 0.014(4) 0.016(3) -0.005(3) 0.000(3) 0.004(3) C15 0.015(3) 0.029(4) 0.020(3) -0.004(3) 0.000(3) 0.003(3) C16 0.031(4) 0.009(3) 0.023(3) 0.000(3) 0.007(3) 0.001(3) C17 0.023(3) 0.014(4) 0.022(3) -0.001(3) 0.001(3) 0.006(3) C18 0.029(4) 0.017(4) 0.015(3) 0.005(3) 0.003(3) 0.004(3) O1 0.022(3) 0.030(3) 0.032(3) 0.009(2) 0.002(2) -0.004(2) O2 0.025(3) 0.025(3) 0.026(2) 0.005(2) 0.0023(19) 0.011(2) O3 0.035(3) 0.010(3) 0.036(3) 0.003(2) 0.005(2) -0.0038(19) O4 0.029(3) 0.022(3) 0.034(3) 0.000(2) -0.002(2) -0.010(2) O5 0.024(2) 0.013(2) 0.018(2) 0.0039(18) 0.0024(18) 0.0086(18) O6 0.032(3) 0.013(3) 0.025(2) 0.004(2) 0.003(2) 0.0019(19) C19 0.019(3) 0.022(4) 0.028(4) -0.001(3) 0.007(3) 0.001(3) C20 0.025(4) 0.025(4) 0.028(4) -0.003(3) 0.005(3) -0.001(3) C21 0.039(4) 0.035(5) 0.017(3) -0.001(3) 0.010(3) 0.000(3) C22 0.029(4) 0.037(5) 0.028(4) -0.008(3) 0.012(3) 0.000(3) C23 0.058(5) 0.020(4) 0.040(4) -0.003(4) 0.011(4) -0.008(4) C24 0.048(5) 0.024(4) 0.031(4) -0.003(3) 0.014(3) 0.001(3) C25 0.023(4) 0.019(4) 0.035(4) 0.000(3) 0.012(3) 0.006(3) C26 0.024(4) 0.036(5) 0.022(3) 0.000(3) 0.009(3) -0.001(3) C27 0.035(4) 0.022(4) 0.051(5) 0.007(4) 0.014(4) 0.001(3) C28 0.042(5) 0.036(5) 0.035(4) 0.002(4) 0.022(4) 0.001(4) C29 0.055(6) 0.055(6) 0.030(4) 0.005(4) 0.023(4) 0.001(4) C30 0.030(4) 0.045(5) 0.031(4) -0.008(4) 0.008(3) -0.004(3) C31 0.028(4) 0.022(4) 0.028(4) 0.003(3) 0.005(3) -0.001(3) C32 0.028(4) 0.038(5) 0.026(4) -0.008(3) 0.005(3) 0.002(3) C33 0.046(5) 0.062(6) 0.027(4) -0.003(4) 0.012(4) -0.015(4) C34 0.040(5) 0.042(5) 0.030(4) 0.010(4) 0.004(3) -0.005(4) C35 0.053(5) 0.042(5) 0.036(5) 0.010(4) -0.003(4) 0.011(4) C36 0.038(5) 0.046(5) 0.032(4) 0.015(4) 0.015(3) 0.022(4) C37 0.028(4) 0.020(4) 0.029(4) -0.001(3) 0.008(3) -0.001(3) C38 0.042(5) 0.026(4) 0.044(5) 0.008(4) 0.019(4) 0.003(3) C39 0.037(4) 0.016(4) 0.058(5) -0.011(4) 0.017(4) 0.005(3) C40 0.035(4) 0.028(5) 0.047(5) -0.014(4) 0.015(4) 0.004(3) C41 0.051(5) 0.046(5) 0.025(4) 0.001(4) 0.022(4) -0.009(4) C42 0.043(5) 0.015(4) 0.039(4) -0.001(3) 0.017(3) 0.003(3) C43 0.027(4) 0.022(4) 0.025(4) -0.003(3) -0.005(3) 0.001(3) C44 0.024(4) 0.028(4) 0.027(4) 0.002(3) 0.003(3) 0.000(3) C45 0.045(5) 0.029(5) 0.034(4) 0.000(4) 0.005(3) -0.011(4) C46 0.025(4) 0.038(5) 0.029(4) -0.007(3) 0.010(3) -0.005(3) C47 0.033(4) 0.029(4) 0.036(4) -0.006(4) 0.003(3) 0.004(3) C48 0.024(4) 0.031(4) 0.033(4) -0.007(3) 0.007(3) 0.004(3) C49 0.026(4) 0.014(4) 0.032(4) -0.001(3) -0.007(3) 0.002(3) C50 0.028(4) 0.037(5) 0.031(4) -0.004(3) 0.004(3) -0.001(3) C51 0.038(5) 0.034(5) 0.044(5) -0.011(4) -0.014(4) -0.001(4) C52 0.065(6) 0.036(5) 0.024(4) -0.002(4) 0.004(4) -0.018(4) C53 0.065(6) 0.036(5) 0.042(5) -0.008(4) 0.014(4) -0.008(4) C54 0.031(4) 0.040(5) 0.030(4) -0.003(3) 0.006(3) 0.005(3) C55 0.022(4) 0.027(4) 0.032(4) 0.000(3) 0.003(3) -0.002(3) C56 0.019(3) 0.029(4) 0.025(4) -0.003(3) 0.001(3) -0.001(3) C57 0.029(4) 0.026(4) 0.041(4) 0.002(3) 0.000(3) 0.003(3) C58 0.026(4) 0.038(5) 0.061(6) 0.000(4) 0.016(4) -0.001(3) C59 0.041(5) 0.054(6) 0.023(4) 0.004(4) 0.007(3) 0.024(4) C60 0.033(4) 0.043(5) 0.052(5) -0.002(4) 0.000(4) 0.000(4) C61 0.029(4) 0.026(4) 0.045(5) 0.004(4) 0.006(3) -0.002(3) C62 0.050(6) 0.049(6) 0.056(6) 0.007(5) 0.007(4) 0.008(4) C63 0.045(5) 0.016(4) 0.042(5) 0.004(3) 0.001(4) 0.000(3) C64 0.044(5) 0.033(5) 0.036(4) 0.007(4) -0.006(3) -0.002(4) C65 0.059(6) 0.042(6) 0.059(6) 0.000(5) 0.013(5) -0.011(4) C66 0.075(7) 0.048(6) 0.049(6) 0.000(5) 0.030(5) -0.004(5) C67 0.032(4) 0.017(4) 0.041(4) -0.005(3) -0.005(3) 0.000(3) C68 0.039(4) 0.028(4) 0.027(4) -0.007(3) -0.001(3) -0.005(3) C69 0.030(4) 0.030(4) 0.036(4) 0.005(3) 0.004(3) -0.007(3) C70 0.063(6) 0.040(6) 0.045(5) -0.003(4) -0.006(4) -0.023(4) C71 0.025(4) 0.028(4) 0.015(3) 0.002(3) 0.002(3) 0.002(3) C72 0.022(4) 0.022(4) 0.034(4) 0.001(3) 0.000(3) 0.016(3) C73 0.037(4) 0.028(5) 0.041(4) 0.001(4) 0.007(3) 0.002(3) C74 0.048(5) 0.043(5) 0.059(6) 0.000(4) 0.026(4) 0.020(4) C75 0.038(4) 0.026(4) 0.025(4) 0.004(3) 0.014(3) -0.002(3) C76 0.038(4) 0.025(4) 0.034(4) 0.009(3) -0.001(3) 0.001(3) C77 0.039(4) 0.042(5) 0.023(4) -0.004(3) 0.003(3) -0.002(3) C78 0.067(6) 0.015(4) 0.043(5) 0.009(4) 0.007(4) -0.008(4) Si4 0.0221(10) 0.0211(11) 0.0270(10) 0.0017(8) -0.0029(8) 0.0007(7) Si5 0.0247(10) 0.0136(10) 0.0203(9) -0.0017(7) 0.0033(7) -0.0006(7) Si6 0.0236(10) 0.0132(10) 0.0229(10) -0.0005(8) 0.0033(7) 0.0020(7) C79 0.028(4) 0.013(4) 0.024(3) -0.001(3) 0.004(3) 0.004(3) C80 0.022(4) 0.020(4) 0.032(4) 0.000(3) -0.004(3) -0.002(3) C81 0.019(4) 0.020(4) 0.042(4) 0.003(3) 0.007(3) 0.006(3) C82 0.027(4) 0.011(4) 0.027(4) 0.000(3) 0.004(3) 0.007(3) C83 0.025(4) 0.013(4) 0.021(3) -0.003(3) 0.006(3) 0.006(3) C84 0.028(4) 0.012(4) 0.021(3) 0.004(3) 0.003(3) 0.000(3) C85 0.019(3) 0.011(3) 0.021(3) -0.002(3) 0.005(3) 0.002(2) C86 0.024(4) 0.017(4) 0.021(3) -0.001(3) 0.008(3) 0.001(3) C87 0.016(3) 0.021(4) 0.019(3) 0.002(3) 0.004(2) -0.006(3) C88 0.027(4) 0.014(4) 0.025(3) -0.001(3) 0.007(3) 0.002(3) C89 0.019(3) 0.010(3) 0.023(3) 0.000(3) 0.005(3) 0.005(2) C90 0.021(3) 0.016(4) 0.026(3) 0.001(3) 0.007(3) -0.006(3) C91 0.022(3) 0.012(3) 0.018(3) 0.003(3) 0.007(3) -0.001(2) C92 0.018(3) 0.014(4) 0.020(3) -0.003(3) 0.007(2) 0.001(2) C93 0.026(4) 0.010(3) 0.024(3) 0.007(3) 0.005(3) -0.005(3) C94 0.025(4) 0.026(4) 0.025(4) -0.001(3) 0.010(3) -0.004(3) C95 0.019(3) 0.020(4) 0.023(3) 0.002(3) 0.007(3) -0.006(3) C96 0.025(4) 0.011(4) 0.019(3) -0.004(3) -0.002(3) -0.002(3) O7 0.024(3) 0.027(3) 0.039(3) 0.008(2) 0.001(2) 0.009(2) O8 0.024(3) 0.019(3) 0.034(3) -0.004(2) -0.002(2) 0.0063(19) O9 0.019(2) 0.021(3) 0.027(2) -0.002(2) 0.0040(19) -0.0056(18) O10 0.020(2) 0.017(3) 0.035(3) -0.012(2) 0.0049(19) -0.0013(18) O11 0.032(3) 0.015(3) 0.052(3) -0.012(2) 0.002(2) 0.001(2) O12 0.026(3) 0.020(3) 0.021(2) -0.005(2) 0.0022(19) -0.0064(19) C97 0.033(4) 0.028(4) 0.033(4) 0.010(3) -0.002(3) 0.000(3) C98 0.074(7) 0.042(6) 0.039(5) 0.012(4) 0.007(4) 0.013(5) C99 0.107(9) 0.049(6) 0.037(5) 0.014(5) 0.003(5) 0.029(6) C100 0.053(5) 0.064(7) 0.030(4) 0.015(4) -0.004(4) 0.023(5) C101 0.062(6) 0.048(6) 0.037(5) 0.001(4) -0.003(4) 0.002(4) C102 0.074(6) 0.034(5) 0.033(5) 0.003(4) 0.002(4) -0.010(4) C103 0.021(3) 0.026(4) 0.023(3) 0.004(3) -0.004(3) 0.007(3) C104 0.034(4) 0.023(4) 0.032(4) -0.003(3) 0.005(3) -0.004(3) C105 0.053(5) 0.025(4) 0.030(4) 0.005(3) 0.010(4) 0.013(4) C106 0.030(4) 0.046(5) 0.042(5) 0.005(4) 0.018(3) 0.001(4) C107 0.028(4) 0.030(5) 0.046(5) -0.011(4) 0.012(3) -0.009(3) C108 0.030(4) 0.031(5) 0.037(4) -0.006(3) 0.007(3) 0.001(3) C109 0.034(4) 0.023(4) 0.023(4) 0.005(3) 0.002(3) 0.001(3) C110 0.038(4) 0.031(5) 0.030(4) 0.003(3) 0.011(3) 0.007(3) C111 0.053(5) 0.034(5) 0.036(4) 0.005(4) 0.019(4) 0.008(4) C112 0.052(6) 0.059(7) 0.051(6) 0.001(5) 0.026(4) -0.008(5) C113 0.049(5) 0.026(5) 0.066(6) 0.017(4) 0.011(4) -0.007(4) C114 0.048(5) 0.023(4) 0.033(4) 0.000(3) 0.010(3) -0.006(3) C115 0.022(4) 0.019(4) 0.028(4) -0.002(3) 0.003(3) 0.005(3) C116 0.040(4) 0.029(4) 0.028(4) -0.002(3) 0.004(3) -0.006(3) C117 0.054(5) 0.028(5) 0.041(5) -0.009(4) -0.006(4) -0.009(4) C118 0.062(6) 0.060(6) 0.017(4) -0.009(4) -0.010(4) 0.007(5) C119 0.062(6) 0.050(6) 0.022(4) -0.002(4) 0.012(4) 0.007(4) C120 0.032(4) 0.032(5) 0.032(4) -0.003(3) 0.006(3) 0.000(3) C121 0.021(3) 0.018(4) 0.030(4) -0.008(3) 0.005(3) -0.004(3) C122 0.038(4) 0.035(5) 0.029(4) 0.003(3) 0.004(3) 0.006(3) C123 0.044(5) 0.067(7) 0.029(4) -0.010(4) 0.010(4) 0.005(4) C124 0.054(6) 0.059(6) 0.045(5) -0.032(5) 0.018(4) -0.001(5) C125 0.027(4) 0.031(5) 0.041(4) -0.011(4) 0.008(3) 0.006(3) C126 0.023(4) 0.025(4) 0.038(4) -0.015(3) 0.005(3) 0.004(3) C127 0.025(3) 0.015(4) 0.021(3) 0.000(3) 0.006(3) 0.004(3) C128 0.036(4) 0.021(4) 0.032(4) 0.001(3) 0.012(3) -0.001(3) C129 0.034(4) 0.044(5) 0.024(4) 0.002(3) 0.008(3) -0.005(3) C130 0.041(4) 0.024(4) 0.029(4) 0.014(3) 0.003(3) 0.006(3) C131 0.048(5) 0.024(4) 0.039(4) 0.004(4) 0.010(4) 0.004(3) C132 0.034(4) 0.028(4) 0.032(4) 0.008(3) 0.007(3) -0.001(3) C133 0.038(5) 0.023(4) 0.061(6) 0.012(4) -0.011(4) 0.000(3) C134 0.020(4) 0.041(5) 0.058(5) 0.001(4) -0.002(3) 0.004(3) C135 0.038(6) 0.095(9) 0.126(10) 0.073(8) -0.012(6) -0.012(6) C136 0.055(7) 0.134(12) 0.063(7) 0.039(7) -0.002(5) 0.000(7) C137 0.035(4) 0.018(4) 0.045(5) -0.004(3) -0.003(3) 0.000(3) C138 0.028(4) 0.034(5) 0.056(5) -0.012(4) -0.004(4) 0.005(3) C139 0.061(6) 0.022(5) 0.064(6) -0.007(4) 0.007(5) 0.008(4) C140 0.057(6) 0.053(6) 0.038(5) -0.005(4) 0.019(4) -0.004(4) C141 0.030(4) 0.022(4) 0.032(4) -0.005(3) -0.004(3) 0.002(3) C142 0.050(6) 0.094(8) 0.045(5) -0.015(5) 0.003(4) -0.023(5) C143 0.056(6) 0.071(7) 0.034(5) -0.013(5) -0.011(4) 0.009(5) C144 0.060(7) 0.101(9) 0.055(6) 0.001(6) 0.005(5) -0.019(6) C145 0.028(4) 0.016(4) 0.043(4) -0.003(3) 0.011(3) 0.000(3) C146 0.025(4) 0.032(5) 0.052(5) -0.008(4) 0.009(3) -0.002(3) C147 0.032(4) 0.028(5) 0.052(5) -0.010(4) 0.005(4) 0.005(3) C148 0.054(5) 0.042(6) 0.042(5) -0.011(4) -0.009(4) 0.021(4) C149 0.043(5) 0.069(7) 0.093(8) -0.057(6) 0.008(5) 0.008(5) C150 0.111(12) 0.063(9) 0.29(2) -0.100(12) 0.072(13) -0.028(8) C151 0.070(8) 0.083(9) 0.095(9) -0.029(7) 0.026(7) -0.022(6) C152 0.085(8) 0.055(7) 0.078(8) 0.009(6) 0.035(6) -0.007(6) C154 0.037(4) 0.019(4) 0.023(4) 0.006(3) 0.005(3) -0.002(3) C155 0.033(4) 0.023(4) 0.042(4) 0.001(3) 0.010(3) -0.008(3) C156 0.026(4) 0.035(5) 0.045(4) 0.013(4) 0.011(3) -0.004(3) C157 0.032(5) 0.044(6) 0.069(6) 0.024(5) 0.004(4) -0.004(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si1 C25 1.859(7) . ? Si1 C17 1.874(7) . ? Si1 C19 1.886(7) . ? Si1 C2 1.916(7) . ? Si2 C31 1.850(7) . ? Si2 C37 1.867(7) . ? Si2 C5 1.882(7) . ? Si2 C8 1.897(7) . ? Si3 C43 1.863(7) . ? Si3 C49 1.876(7) . ? Si3 C14 1.896(7) . ? Si3 C11 1.900(7) . ? C1 C6 1.399(9) . ? C1 C2 1.402(9) . ? C1 C18 1.446(8) . ? C2 C3 1.415(9) . ? C3 O1 1.371(8) . ? C3 C4 1.406(10) . ? C4 C5 1.376(9) . ? C4 O2 1.401(7) . ? C5 C6 1.403(9) . ? C6 C7 1.444(9) . ? C7 C12 1.388(9) . ? C7 C8 1.415(9) . ? C8 C9 1.395(9) . ? C9 O3 1.355(8) . ? C9 C10 1.446(9) . ? C10 O4 1.369(8) . ? C10 C11 1.392(9) . ? C11 C12 1.407(9) . ? C12 C13 1.446(9) . ? C13 C18 1.378(9) . ? C13 C14 1.409(9) . ? C14 C15 1.383(9) . ? C15 O5 1.382(7) . ? C15 C16 1.420(9) . ? C16 O6 1.388(7) . ? C16 C17 1.401(9) . ? C17 C18 1.389(9) . ? O1 C55 1.443(8) . ? O2 C59 1.452(8) . ? O3 C63 1.461(8) . ? O4 C67 1.436(8) . ? O5 C71 1.438(7) . ? O6 C75 1.447(8) . ? C19 C24 1.365(10) . ? C19 C20 1.380(9) . ? C20 C21 1.435(9) . ? C20 H1 0.9500 . ? C21 C22 1.366(10) . ? C21 H2 0.9500 . ? C22 C23 1.411(10) . ? C22 H3 0.9500 . ? C23 C24 1.376(10) . ? C23 H4 0.9500 . ? C24 H5 0.9500 . ? C25 C26 1.372(9) . ? C25 C30 1.416(10) . ? C26 C27 1.387(9) . ? C26 H6 0.9500 . ? C27 C28 1.367(11) . ? C27 H7 0.9500 . ? C28 C29 1.381(11) . ? C28 H8 0.9500 . ? C29 C30 1.407(10) . ? C29 H9 0.9500 . ? C30 H10 0.9500 . ? C31 C32 1.401(10) . ? C31 C36 1.404(9) . ? C32 C33 1.386(10) . ? C32 H11 0.9500 . ? C33 C34 1.371(11) . ? C33 H12 0.9500 . ? C34 C35 1.366(11) . ? C34 H13 0.9500 . ? C35 C36 1.362(10) . ? C35 H14 0.9500 . ? C36 H15 0.9500 . ? C37 C42 1.404(9) . ? C37 C38 1.416(10) . ? C38 C39 1.362(10) . ? C38 H16 0.9500 . ? C39 C40 1.400(11) . ? C39 H17 0.9500 . ? C40 C41 1.381(11) . ? C40 H18 0.9500 . ? C41 C42 1.377(10) . ? C41 H19 0.9500 . ? C42 H20 0.9500 . ? C43 C44 1.384(9) . ? C43 C48 1.415(9) . ? C44 C45 1.380(10) . ? C44 H21 0.9500 . ? C45 C46 1.405(10) . ? C45 H22 0.9500 . ? C46 C47 1.363(10) . ? C46 H23 0.9500 . ? C47 C48 1.395(10) . ? C47 H24 0.9500 . ? C48 H25 0.9500 . ? C49 C54 1.371(10) . ? C49 C50 1.395(9) . ? C50 C51 1.355(10) . ? C50 H26 0.9500 . ? C51 C52 1.377(12) . ? C51 H27 0.9500 . ? C52 C53 1.387(12) . ? C52 H28 0.9500 . ? C53 C54 1.376(10) . ? C53 H29 0.9500 . ? C54 H30 0.9500 . ? C55 C56 1.516(9) . ? C55 H31 0.9900 . ? C55 H32 0.9900 . ? C56 C57 1.508(9) . ? C56 H33 0.9900 . ? C56 H34 0.9900 . ? C57 C58 1.476(10) . ? C57 H35 0.9900 . ? C57 H36 0.9900 . ? C58 H37 0.9800 . ? C58 H38 0.9800 . ? C58 H39 0.9800 . ? C59 C60 1.538(10) . ? C59 H40 0.9900 . ? C59 H41 0.9900 . ? C60 C61 1.502(11) . ? C60 H42 0.9900 . ? C60 H43 0.9900 . ? C61 C62 1.475(11) . ? C61 H44 0.9900 . ? C61 H45 0.9900 . ? C62 H46 0.9800 . ? C62 H47 0.9800 . ? C62 H48 0.9800 . ? C63 C64 1.514(10) . ? C63 H49 0.9900 . ? C63 H50 0.9900 . ? C64 C65 1.490(11) . ? C64 H51 0.9900 . ? C64 H52 0.9900 . ? C65 C66 1.603(12) . ? C65 H53 0.9900 . ? C65 H54 0.9900 . ? C66 H55 0.9800 . ? C66 H56 0.9800 . ? C66 H57 0.9800 . ? C67 C68 1.505(9) . ? C67 H58 0.9900 . ? C67 H59 0.9900 . ? C68 C69 1.493(10) . ? C68 H60 0.9900 . ? C68 H61 0.9900 . ? C69 C70 1.526(10) . ? C69 H62 0.9900 . ? C69 H63 0.9900 . ? C70 H64 0.9800 . ? C70 H65 0.9800 . ? C70 H66 0.9800 . ? C71 C72 1.504(8) . ? C71 H67 0.9900 . ? C71 H68 0.9900 . ? C72 C73 1.487(9) . ? C72 H69 0.9900 . ? C72 H70 0.9900 . ? C73 C74 1.498(10) . ? C73 H71 0.9900 . ? C73 H72 0.9900 . ? C74 H73 0.9800 . ? C74 H74 0.9800 . ? C74 H75 0.9800 . ? C75 C76 1.543(10) . ? C75 H76 0.9900 . ? C75 H77 0.9900 . ? C76 C77 1.537(10) . ? C76 H78 0.9900 . ? C76 H79 0.9900 . ? C77 C78 1.513(10) . ? C77 H80 0.9900 . ? C77 H81 0.9900 . ? C78 H82 0.9800 . ? C78 H83 0.9800 . ? C78 H84 0.9800 . ? Si4 C97 1.851(7) . ? Si4 C103 1.858(7) . ? Si4 C95 1.882(7) . ? Si4 C80 1.884(7) . ? Si5 C115 1.841(7) . ? Si5 C109 1.876(7) . ? Si5 C86 1.882(7) . ? Si5 C83 1.920(7) . ? Si6 C121 1.874(7) . ? Si6 C127 1.879(7) . ? Si6 C92 1.904(6) . ? Si6 C89 1.923(6) . ? C79 C84 1.386(9) . ? C79 C80 1.421(9) . ? C79 C96 1.428(9) . ? C80 C81 1.382(9) . ? C81 O7 1.386(8) . ? C81 C82 1.443(9) . ? C82 O8 1.371(7) . ? C82 C83 1.385(9) . ? C83 C84 1.420(9) . ? C84 C85 1.425(8) . ? C85 C90 1.394(9) . ? C85 C86 1.401(9) . ? C86 C87 1.389(9) . ? C87 O9 1.400(7) . ? C87 C88 1.412(9) . ? C88 O10 1.374(8) . ? C88 C89 1.401(9) . ? C89 C90 1.426(9) . ? C90 C91 1.443(8) . ? C91 C96 1.368(9) . ? C91 C92 1.385(9) . ? C92 C93 1.389(9) . ? C93 O11 1.366(8) . ? C93 C94 1.434(9) . ? C94 O12 1.362(8) . ? C94 C95 1.408(9) . ? C95 C96 1.420(8) . ? O7 C133 1.427(8) . ? O8 C137 1.449(8) . ? O9 C141 1.423(8) . ? O10 C145 1.432(8) . ? O11 C149 1.408(10) . ? O12 C154 1.438(8) . ? C97 C102 1.378(11) . ? C97 C98 1.379(11) . ? C98 C99 1.400(12) . ? C98 H85 0.9500 . ? C99 C100 1.375(13) . ? C99 H86 0.9500 . ? C100 C101 1.381(12) . ? C100 H87 0.9500 . ? C101 C102 1.384(11) . ? C101 H88 0.9500 . ? C102 H89 0.9500 . ? C103 C108 1.402(10) . ? C103 C104 1.408(9) . ? C104 C105 1.362(11) . ? C104 H90 0.9500 . ? C105 C106 1.377(11) . ? C105 H91 0.9500 . ? C106 C107 1.418(10) . ? C106 H92 0.9500 . ? C107 C108 1.357(10) . ? C107 H93 0.9500 . ? C108 H94 0.9500 . ? C109 C114 1.400(10) . ? C109 C110 1.406(10) . ? C110 C111 1.350(10) . ? C110 H95 0.9500 . ? C111 C112 1.352(12) . ? C111 H96 0.9500 . ? C112 C113 1.361(12) . ? C112 H97 0.9500 . ? C113 C114 1.382(10) . ? C113 H98 0.9500 . ? C114 H99 0.9500 . ? C115 C116 1.394(10) . ? C115 C120 1.407(10) . ? C116 C117 1.393(10) . ? C116 H100 0.9500 . ? C117 C118 1.327(12) . ? C117 H101 0.9500 . ? C118 C119 1.394(12) . ? C118 H102 0.9500 . ? C119 C120 1.374(10) . ? C119 H103 0.9500 . ? C120 H104 0.9500 . ? C121 C126 1.388(9) . ? C121 C122 1.390(10) . ? C122 C123 1.348(10) . ? C122 H105 0.9500 . ? C123 C124 1.382(12) . ? C123 H106 0.9500 . ? C124 C125 1.379(11) . ? C124 H107 0.9500 . ? C125 C126 1.387(9) . ? C125 H108 0.9500 . ? C126 H109 0.9500 . ? C127 C128 1.377(9) . ? C127 C132 1.396(9) . ? C128 C129 1.403(10) . ? C128 H110 0.9500 . ? C129 C130 1.377(10) . ? C129 H111 0.9500 . ? C130 C131 1.402(10) . ? C130 H112 0.9500 . ? C131 C132 1.403(10) . ? C131 H113 0.9500 . ? C132 H114 0.9500 . ? C133 C134 1.519(10) . ? C133 H115 0.9900 . ? C133 H116 0.9900 . ? C134 C135 1.423(12) . ? C134 H117 0.9900 . ? C134 H118 0.9900 . ? C135 C136 1.411(13) . ? C135 H119 0.9900 . ? C135 H120 0.9900 . ? C136 H121 0.9800 . ? C136 H122 0.9800 . ? C136 H123 0.9800 . ? C137 C138 1.499(10) . ? C137 H124 0.9900 . ? C137 H125 0.9900 . ? C138 C139 1.524(11) . ? C138 H126 0.9900 . ? C138 H127 0.9900 . ? C139 C140 1.543(11) . ? C139 H128 0.9900 . ? C139 H129 0.9900 . ? C140 H130 0.9800 . ? C140 H131 0.9800 . ? C140 H132 0.9800 . ? C141 C142 1.479(11) . ? C141 H133 0.9900 . ? C141 H134 0.9900 . ? C142 C143 1.498(11) . ? C142 H135 0.9900 . ? C142 H136 0.9900 . ? C143 C144 1.461(13) . ? C143 H137 0.9900 . ? C143 H138 0.9900 . ? C144 H139 0.9800 . ? C144 H140 0.9800 . ? C144 H141 0.9800 . ? C145 C146 1.496(10) . ? C145 H142 0.9900 . ? C145 H143 0.9900 . ? C146 C147 1.525(10) . ? C146 H144 0.9900 . ? C146 H145 0.9900 . ? C147 C148 1.486(11) . ? C147 H146 0.9900 . ? C147 H147 0.9900 . ? C148 H148 0.9800 . ? C148 H149 0.9800 . ? C148 H150 0.9800 . ? C149 C150 1.612(16) . ? C149 H151 0.9900 . ? C149 H152 0.9900 . ? C150 C151 1.303(15) . ? C150 H153 0.9900 . ? C150 H154 0.9900 . ? C151 C152 1.426(14) . ? C151 H155 0.9900 . ? C151 H156 0.9900 . ? C152 H157 0.9800 . ? C152 H158 0.9800 . ? C152 H159 0.9800 . ? C154 C155 1.510(9) . ? C154 H162 0.9900 . ? C154 H163 0.9900 . ? C155 C156 1.543(9) . ? C155 H164 0.9900 . ? C155 H165 0.9900 . ? C156 C157 1.499(10) . ? C156 H166 0.9900 . ? C156 H167 0.9900 . ? C157 H168 0.9800 . ? C157 H169 0.9800 . ? C157 H170 0.9800 . ? 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 C25 Si1 C17 111.6(3) . . ? C25 Si1 C19 108.4(3) . . ? C17 Si1 C19 112.2(3) . . ? C25 Si1 C2 119.3(3) . . ? C17 Si1 C2 92.8(3) . . ? C19 Si1 C2 111.9(3) . . ? C31 Si2 C37 112.5(3) . . ? C31 Si2 C5 113.7(3) . . ? C37 Si2 C5 108.9(3) . . ? C31 Si2 C8 115.4(3) . . ? C37 Si2 C8 111.4(3) . . ? C5 Si2 C8 93.3(3) . . ? C43 Si3 C49 114.3(3) . . ? C43 Si3 C14 113.6(3) . . ? C49 Si3 C14 109.6(3) . . ? C43 Si3 C11 110.8(3) . . ? C49 Si3 C11 114.0(3) . . ? C14 Si3 C11 92.7(3) . . ? C6 C1 C2 123.0(6) . . ? C6 C1 C18 118.1(6) . . ? C2 C1 C18 118.7(6) . . ? C1 C2 C3 115.3(6) . . ? C1 C2 Si1 104.1(5) . . ? C3 C2 Si1 140.1(5) . . ? O1 C3 C4 113.7(6) . . ? O1 C3 C2 125.2(6) . . ? C4 C3 C2 121.0(6) . . ? C5 C4 O2 119.7(6) . . ? C5 C4 C3 122.9(6) . . ? O2 C4 C3 117.4(6) . . ? C4 C5 C6 116.9(6) . . ? C4 C5 Si2 136.6(5) . . ? C6 C5 Si2 106.5(5) . . ? C1 C6 C5 120.8(6) . . ? C1 C6 C7 122.3(6) . . ? C5 C6 C7 116.9(6) . . ? C12 C7 C8 123.4(6) . . ? C12 C7 C6 118.4(6) . . ? C8 C7 C6 118.2(6) . . ? C9 C8 C7 114.7(6) . . ? C9 C8 Si2 140.2(5) . . ? C7 C8 Si2 104.9(5) . . ? O3 C9 C8 127.1(6) . . ? O3 C9 C10 111.1(6) . . ? C8 C9 C10 121.8(6) . . ? O4 C10 C11 124.0(6) . . ? O4 C10 C9 113.8(6) . . ? C11 C10 C9 122.2(6) . . ? C10 C11 C12 115.3(6) . . ? C10 C11 Si3 138.6(5) . . ? C12 C11 Si3 106.0(5) . . ? C7 C12 C11 122.5(6) . . ? C7 C12 C13 119.8(6) . . ? C11 C12 C13 117.7(6) . . ? C18 C13 C14 121.4(6) . . ? C18 C13 C12 121.3(6) . . ? C14 C13 C12 117.3(6) . . ? C15 C14 C13 116.5(6) . . ? C15 C14 Si3 137.2(5) . . ? C13 C14 Si3 106.3(5) . . ? O5 C15 C14 119.2(6) . . ? O5 C15 C16 119.1(6) . . ? C14 C15 C16 121.6(6) . . ? O6 C16 C17 118.5(6) . . ? O6 C16 C15 120.1(6) . . ? C17 C16 C15 121.4(6) . . ? C18 C17 C16 115.8(6) . . ? C18 C17 Si1 107.1(4) . . ? C16 C17 Si1 137.0(5) . . ? C13 C18 C17 123.3(6) . . ? C13 C18 C1 120.0(6) . . ? C17 C18 C1 116.7(6) . . ? C3 O1 C55 119.0(5) . . ? C4 O2 C59 113.8(5) . . ? C9 O3 C63 117.8(5) . . ? C10 O4 C67 116.7(5) . . ? C15 O5 C71 112.9(5) . . ? C16 O6 C75 112.9(5) . . ? C24 C19 C20 118.1(6) . . ? C24 C19 Si1 121.5(5) . . ? C20 C19 Si1 120.4(5) . . ? C19 C20 C21 121.3(7) . . ? C19 C20 H1 119.4 . . ? C21 C20 H1 119.4 . . ? C22 C21 C20 118.4(6) . . ? C22 C21 H2 120.8 . . ? C20 C21 H2 120.8 . . ? C21 C22 C23 120.5(7) . . ? C21 C22 H3 119.8 . . ? C23 C22 H3 119.8 . . ? C24 C23 C22 118.8(7) . . ? C24 C23 H4 120.6 . . ? C22 C23 H4 120.6 . . ? C19 C24 C23 122.9(7) . . ? C19 C24 H5 118.5 . . ? C23 C24 H5 118.5 . . ? C26 C25 C30 116.8(6) . . ? C26 C25 Si1 125.0(5) . . ? C30 C25 Si1 118.1(5) . . ? C25 C26 C27 123.6(7) . . ? C25 C26 H6 118.2 . . ? C27 C26 H6 118.2 . . ? C28 C27 C26 119.4(7) . . ? C28 C27 H7 120.3 . . ? C26 C27 H7 120.3 . . ? C27 C28 C29 119.7(7) . . ? C27 C28 H8 120.1 . . ? C29 C28 H8 120.1 . . ? C28 C29 C30 120.9(7) . . ? C28 C29 H9 119.6 . . ? C30 C29 H9 119.6 . . ? C29 C30 C25 119.6(7) . . ? C29 C30 H10 120.2 . . ? C25 C30 H10 120.2 . . ? C32 C31 C36 116.7(6) . . ? C32 C31 Si2 122.1(5) . . ? C36 C31 Si2 121.2(5) . . ? C33 C32 C31 121.9(7) . . ? C33 C32 H11 119.1 . . ? C31 C32 H11 119.1 . . ? C34 C33 C32 119.0(7) . . ? C34 C33 H12 120.5 . . ? C32 C33 H12 120.5 . . ? C35 C34 C33 120.2(7) . . ? C35 C34 H13 119.9 . . ? C33 C34 H13 119.9 . . ? C36 C35 C34 121.4(8) . . ? C36 C35 H14 119.3 . . ? C34 C35 H14 119.3 . . ? C35 C36 C31 120.7(7) . . ? C35 C36 H15 119.7 . . ? C31 C36 H15 119.7 . . ? C42 C37 C38 117.8(6) . . ? C42 C37 Si2 118.6(5) . . ? C38 C37 Si2 123.4(5) . . ? C39 C38 C37 121.6(7) . . ? C39 C38 H16 119.2 . . ? C37 C38 H16 119.2 . . ? C38 C39 C40 120.2(7) . . ? C38 C39 H17 119.9 . . ? C40 C39 H17 119.9 . . ? C41 C40 C39 118.5(7) . . ? C41 C40 H18 120.8 . . ? C39 C40 H18 120.8 . . ? C42 C41 C40 122.3(7) . . ? C42 C41 H19 118.8 . . ? C40 C41 H19 118.8 . . ? C41 C42 C37 119.5(7) . . ? C41 C42 H20 120.2 . . ? C37 C42 H20 120.2 . . ? C44 C43 C48 117.7(6) . . ? C44 C43 Si3 123.2(5) . . ? C48 C43 Si3 119.2(5) . . ? C45 C44 C43 122.4(7) . . ? C45 C44 H21 118.8 . . ? C43 C44 H21 118.8 . . ? C44 C45 C46 119.5(7) . . ? C44 C45 H22 120.2 . . ? C46 C45 H22 120.2 . . ? C47 C46 C45 118.9(7) . . ? C47 C46 H23 120.5 . . ? C45 C46 H23 120.5 . . ? C46 C47 C48 121.9(7) . . ? C46 C47 H24 119.0 . . ? C48 C47 H24 119.0 . . ? C47 C48 C43 119.5(7) . . ? C47 C48 H25 120.2 . . ? C43 C48 H25 120.2 . . ? C54 C49 C50 117.1(7) . . ? C54 C49 Si3 118.3(5) . . ? C50 C49 Si3 124.3(6) . . ? C51 C50 C49 120.8(7) . . ? C51 C50 H26 119.6 . . ? C49 C50 H26 119.6 . . ? C50 C51 C52 121.6(7) . . ? C50 C51 H27 119.2 . . ? C52 C51 H27 119.2 . . ? C51 C52 C53 118.7(7) . . ? C51 C52 H28 120.7 . . ? C53 C52 H28 120.7 . . ? C54 C53 C52 119.0(8) . . ? C54 C53 H29 120.5 . . ? C52 C53 H29 120.5 . . ? C49 C54 C53 122.8(7) . . ? C49 C54 H30 118.6 . . ? C53 C54 H30 118.6 . . ? O1 C55 C56 106.6(5) . . ? O1 C55 H31 110.4 . . ? C56 C55 H31 110.4 . . ? O1 C55 H32 110.4 . . ? C56 C55 H32 110.4 . . ? H31 C55 H32 108.6 . . ? C57 C56 C55 112.5(6) . . ? C57 C56 H33 109.1 . . ? C55 C56 H33 109.1 . . ? C57 C56 H34 109.1 . . ? C55 C56 H34 109.1 . . ? H33 C56 H34 107.8 . . ? C58 C57 C56 113.5(6) . . ? C58 C57 H35 108.9 . . ? C56 C57 H35 108.9 . . ? C58 C57 H36 108.9 . . ? C56 C57 H36 108.9 . . ? H35 C57 H36 107.7 . . ? C57 C58 H37 109.5 . . ? C57 C58 H38 109.5 . . ? H37 C58 H38 109.5 . . ? C57 C58 H39 109.5 . . ? H37 C58 H39 109.5 . . ? H38 C58 H39 109.5 . . ? O2 C59 C60 109.8(6) . . ? O2 C59 H40 109.7 . . ? C60 C59 H40 109.7 . . ? O2 C59 H41 109.7 . . ? C60 C59 H41 109.7 . . ? H40 C59 H41 108.2 . . ? C61 C60 C59 112.1(7) . . ? C61 C60 H42 109.2 . . ? C59 C60 H42 109.2 . . ? C61 C60 H43 109.2 . . ? C59 C60 H43 109.2 . . ? H42 C60 H43 107.9 . . ? C62 C61 C60 116.2(7) . . ? C62 C61 H44 108.2 . . ? C60 C61 H44 108.2 . . ? C62 C61 H45 108.2 . . ? C60 C61 H45 108.2 . . ? H44 C61 H45 107.4 . . ? C61 C62 H46 109.5 . . ? C61 C62 H47 109.5 . . ? H46 C62 H47 109.5 . . ? C61 C62 H48 109.5 . . ? H46 C62 H48 109.5 . . ? H47 C62 H48 109.5 . . ? O3 C63 C64 106.2(6) . . ? O3 C63 H49 110.5 . . ? C64 C63 H49 110.5 . . ? O3 C63 H50 110.5 . . ? C64 C63 H50 110.5 . . ? H49 C63 H50 108.7 . . ? C65 C64 C63 113.8(7) . . ? C65 C64 H51 108.8 . . ? C63 C64 H51 108.8 . . ? C65 C64 H52 108.8 . . ? C63 C64 H52 108.8 . . ? H51 C64 H52 107.7 . . ? C64 C65 C66 114.2(7) . . ? C64 C65 H53 108.7 . . ? C66 C65 H53 108.7 . . ? C64 C65 H54 108.7 . . ? C66 C65 H54 108.7 . . ? H53 C65 H54 107.6 . . ? C65 C66 H55 109.5 . . ? C65 C66 H56 109.5 . . ? H55 C66 H56 109.5 . . ? C65 C66 H57 109.5 . . ? H55 C66 H57 109.5 . . ? H56 C66 H57 109.5 . . ? O4 C67 C68 109.7(6) . . ? O4 C67 H58 109.7 . . ? C68 C67 H58 109.7 . . ? O4 C67 H59 109.7 . . ? C68 C67 H59 109.7 . . ? H58 C67 H59 108.2 . . ? C69 C68 C67 113.4(6) . . ? C69 C68 H60 108.9 . . ? C67 C68 H60 108.9 . . ? C69 C68 H61 108.9 . . ? C67 C68 H61 108.9 . . ? H60 C68 H61 107.7 . . ? C68 C69 C70 111.4(6) . . ? C68 C69 H62 109.4 . . ? C70 C69 H62 109.4 . . ? C68 C69 H63 109.3 . . ? C70 C69 H63 109.3 . . ? H62 C69 H63 108.0 . . ? C69 C70 H64 109.5 . . ? C69 C70 H65 109.5 . . ? H64 C70 H65 109.5 . . ? C69 C70 H66 109.5 . . ? H64 C70 H66 109.5 . . ? H65 C70 H66 109.5 . . ? O5 C71 C72 109.6(5) . . ? O5 C71 H67 109.7 . . ? C72 C71 H67 109.7 . . ? O5 C71 H68 109.7 . . ? C72 C71 H68 109.8 . . ? H67 C71 H68 108.2 . . ? C73 C72 C71 113.2(6) . . ? C73 C72 H69 108.9 . . ? C71 C72 H69 108.9 . . ? C73 C72 H70 108.9 . . ? C71 C72 H70 108.9 . . ? H69 C72 H70 107.8 . . ? C72 C73 C74 113.4(6) . . ? C72 C73 H71 108.9 . . ? C74 C73 H71 108.9 . . ? C72 C73 H72 108.9 . . ? C74 C73 H72 108.9 . . ? H71 C73 H72 107.7 . . ? C73 C74 H73 109.5 . . ? C73 C74 H74 109.5 . . ? H73 C74 H74 109.5 . . ? C73 C74 H75 109.5 . . ? H73 C74 H75 109.5 . . ? H74 C74 H75 109.5 . . ? O6 C75 C76 107.7(5) . . ? O6 C75 H76 110.2 . . ? C76 C75 H76 110.1 . . ? O6 C75 H77 110.2 . . ? C76 C75 H77 110.2 . . ? H76 C75 H77 108.5 . . ? C77 C76 C75 113.1(6) . . ? C77 C76 H78 108.9 . . ? C75 C76 H78 109.0 . . ? C77 C76 H79 108.9 . . ? C75 C76 H79 108.9 . . ? H78 C76 H79 107.8 . . ? C78 C77 C76 112.2(6) . . ? C78 C77 H80 109.2 . . ? C76 C77 H80 109.2 . . ? C78 C77 H81 109.2 . . ? C76 C77 H81 109.2 . . ? H80 C77 H81 107.9 . . ? C77 C78 H82 109.5 . . ? C77 C78 H83 109.5 . . ? H82 C78 H83 109.5 . . ? C77 C78 H84 109.4 . . ? H82 C78 H84 109.5 . . ? H83 C78 H84 109.5 . . ? C97 Si4 C103 110.2(3) . . ? C97 Si4 C95 110.6(3) . . ? C103 Si4 C95 114.6(3) . . ? C97 Si4 C80 113.9(3) . . ? C103 Si4 C80 113.7(3) . . ? C95 Si4 C80 92.9(3) . . ? C115 Si5 C109 111.8(3) . . ? C115 Si5 C86 110.4(3) . . ? C109 Si5 C86 109.1(3) . . ? C115 Si5 C83 119.9(3) . . ? C109 Si5 C83 111.0(3) . . ? C86 Si5 C83 92.8(3) . . ? C121 Si6 C127 109.7(3) . . ? C121 Si6 C92 111.6(3) . . ? C127 Si6 C92 112.2(3) . . ? C121 Si6 C89 116.7(3) . . ? C127 Si6 C89 112.8(3) . . ? C92 Si6 C89 92.9(3) . . ? C84 C79 C80 122.2(6) . . ? C84 C79 C96 120.3(6) . . ? C80 C79 C96 117.6(6) . . ? C81 C80 C79 116.1(6) . . ? C81 C80 Si4 137.9(5) . . ? C79 C80 Si4 106.0(5) . . ? C80 C81 O7 118.7(6) . . ? C80 C81 C82 121.3(6) . . ? O7 C81 C82 119.9(6) . . ? O8 C82 C83 125.7(6) . . ? O8 C82 C81 111.8(5) . . ? C83 C82 C81 122.6(6) . . ? C82 C83 C84 115.3(6) . . ? C82 C83 Si5 140.5(5) . . ? C84 C83 Si5 104.1(4) . . ? C79 C84 C83 122.5(6) . . ? C79 C84 C85 118.7(6) . . ? C83 C84 C85 118.8(6) . . ? C90 C85 C86 121.0(6) . . ? C90 C85 C84 121.7(6) . . ? C86 C85 C84 117.3(6) . . ? C87 C86 C85 117.1(6) . . ? C87 C86 Si5 136.2(5) . . ? C85 C86 Si5 106.7(5) . . ? C86 C87 O9 118.6(6) . . ? C86 C87 C88 122.3(6) . . ? O9 C87 C88 118.9(5) . . ? O10 C88 C89 125.0(6) . . ? O10 C88 C87 113.6(5) . . ? C89 C88 C87 121.4(6) . . ? C88 C89 C90 115.4(6) . . ? C88 C89 Si6 140.7(5) . . ? C90 C89 Si6 103.7(4) . . ? C85 C90 C89 122.7(6) . . ? C85 C90 C91 118.3(6) . . ? C89 C90 C91 119.0(6) . . ? C96 C91 C92 122.5(6) . . ? C96 C91 C90 120.0(6) . . ? C92 C91 C90 117.5(6) . . ? C91 C92 C93 118.0(6) . . ? C91 C92 Si6 106.6(4) . . ? C93 C92 Si6 135.4(5) . . ? O11 C93 C92 120.7(6) . . ? O11 C93 C94 118.6(6) . . ? C92 C93 C94 120.3(6) . . ? O12 C94 C95 119.4(6) . . ? O12 C94 C93 119.1(6) . . ? C95 C94 C93 121.3(6) . . ? C94 C95 C96 115.8(6) . . ? C94 C95 Si4 137.8(5) . . ? C96 C95 Si4 106.3(5) . . ? C91 C96 C95 122.0(6) . . ? C91 C96 C79 120.9(6) . . ? C95 C96 C79 117.1(6) . . ? C81 O7 C133 117.8(6) . . ? C82 O8 C137 119.7(5) . . ? C87 O9 C141 112.6(5) . . ? C88 O10 C145 117.2(5) . . ? C93 O11 C149 116.9(6) . . ? C94 O12 C154 115.4(5) . . ? C102 C97 C98 116.6(7) . . ? C102 C97 Si4 121.7(6) . . ? C98 C97 Si4 121.6(6) . . ? C97 C98 C99 122.0(9) . . ? C97 C98 H85 119.0 . . ? C99 C98 H85 119.0 . . ? C100 C99 C98 119.4(9) . . ? C100 C99 H86 120.3 . . ? C98 C99 H86 120.3 . . ? C99 C100 C101 119.7(8) . . ? C99 C100 H87 120.1 . . ? C101 C100 H87 120.1 . . ? C100 C101 C102 119.2(9) . . ? C100 C101 H88 120.4 . . ? C102 C101 H88 120.4 . . ? C97 C102 C101 122.9(8) . . ? C97 C102 H89 118.5 . . ? C101 C102 H89 118.5 . . ? C108 C103 C104 117.0(6) . . ? C108 C103 Si4 121.2(5) . . ? C104 C103 Si4 121.7(5) . . ? C105 C104 C103 121.6(7) . . ? C105 C104 H90 119.2 . . ? C103 C104 H90 119.2 . . ? C104 C105 C106 121.0(7) . . ? C104 C105 H91 119.5 . . ? C106 C105 H91 119.5 . . ? C105 C106 C107 118.3(7) . . ? C105 C106 H92 120.8 . . ? C107 C106 H92 120.9 . . ? C108 C107 C106 120.5(7) . . ? C108 C107 H93 119.7 . . ? C106 C107 H93 119.7 . . ? C107 C108 C103 121.5(7) . . ? C107 C108 H94 119.2 . . ? C103 C108 H94 119.2 . . ? C114 C109 C110 117.3(6) . . ? C114 C109 Si5 123.3(5) . . ? C110 C109 Si5 119.2(5) . . ? C111 C110 C109 120.4(7) . . ? C111 C110 H95 119.8 . . ? C109 C110 H95 119.8 . . ? C110 C111 C112 121.9(7) . . ? C110 C111 H96 119.1 . . ? C112 C111 H96 119.1 . . ? C111 C112 C113 119.6(8) . . ? C111 C112 H97 120.2 . . ? C113 C112 H97 120.2 . . ? C112 C113 C114 120.6(8) . . ? C112 C113 H98 119.7 . . ? C114 C113 H98 119.7 . . ? C113 C114 C109 120.0(7) . . ? C113 C114 H99 120.0 . . ? C109 C114 H99 120.0 . . ? C116 C115 C120 115.8(6) . . ? C116 C115 Si5 122.1(5) . . ? C120 C115 Si5 121.8(5) . . ? C117 C116 C115 122.4(7) . . ? C117 C116 H100 118.8 . . ? C115 C116 H100 118.8 . . ? C118 C117 C116 118.8(8) . . ? C118 C117 H101 120.6 . . ? C116 C117 H101 120.6 . . ? C117 C118 C119 122.5(7) . . ? C117 C118 H102 118.7 . . ? C119 C118 H102 118.7 . . ? C120 C119 C118 118.1(8) . . ? C120 C119 H103 120.9 . . ? C118 C119 H103 120.9 . . ? C119 C120 C115 122.2(7) . . ? C119 C120 H104 118.9 . . ? C115 C120 H104 118.9 . . ? C126 C121 C122 117.1(6) . . ? C126 C121 Si6 122.5(5) . . ? C122 C121 Si6 120.5(5) . . ? C123 C122 C121 121.8(7) . . ? C123 C122 H105 119.1 . . ? C121 C122 H105 119.1 . . ? C122 C123 C124 120.7(8) . . ? C122 C123 H106 119.6 . . ? C124 C123 H106 119.6 . . ? C125 C124 C123 119.6(7) . . ? C125 C124 H107 120.2 . . ? C123 C124 H107 120.2 . . ? C124 C125 C126 118.9(7) . . ? C124 C125 H108 120.6 . . ? C126 C125 H108 120.5 . . ? C125 C126 C121 121.9(7) . . ? C125 C126 H109 119.1 . . ? C121 C126 H109 119.1 . . ? C128 C127 C132 118.5(6) . . ? C128 C127 Si6 123.2(5) . . ? C132 C127 Si6 118.3(5) . . ? C127 C128 C129 121.9(7) . . ? C127 C128 H110 119.0 . . ? C129 C128 H110 119.0 . . ? C130 C129 C128 119.8(7) . . ? C130 C129 H111 120.1 . . ? C128 C129 H111 120.1 . . ? C129 C130 C131 118.9(7) . . ? C129 C130 H112 120.5 . . ? C131 C130 H112 120.5 . . ? C132 C131 C130 120.7(7) . . ? C132 C131 H113 119.6 . . ? C130 C131 H113 119.7 . . ? C127 C132 C131 120.1(7) . . ? C127 C132 H114 120.0 . . ? C131 C132 H114 120.0 . . ? O7 C133 C134 108.5(6) . . ? O7 C133 H115 110.0 . . ? C134 C133 H115 110.0 . . ? O7 C133 H116 110.0 . . ? C134 C133 H116 110.0 . . ? H115 C133 H116 108.4 . . ? C135 C134 C133 117.0(7) . . ? C135 C134 H117 108.1 . . ? C133 C134 H117 108.1 . . ? C135 C134 H118 108.0 . . ? C133 C134 H118 108.0 . . ? H117 C134 H118 107.3 . . ? C136 C135 C134 129.3(10) . . ? C136 C135 H119 104.9 . . ? C134 C135 H119 104.9 . . ? C136 C135 H120 105.0 . . ? C134 C135 H120 105.0 . . ? H119 C135 H120 105.8 . . ? C135 C136 H121 109.5 . . ? C135 C136 H122 109.5 . . ? H121 C136 H122 109.5 . . ? C135 C136 H123 109.4 . . ? H121 C136 H123 109.5 . . ? H122 C136 H123 109.5 . . ? O8 C137 C138 106.2(6) . . ? O8 C137 H124 110.5 . . ? C138 C137 H124 110.5 . . ? O8 C137 H125 110.5 . . ? C138 C137 H125 110.5 . . ? H124 C137 H125 108.7 . . ? C137 C138 C139 113.0(6) . . ? C137 C138 H126 109.0 . . ? C139 C138 H126 109.0 . . ? C137 C138 H127 109.0 . . ? C139 C138 H127 109.0 . . ? H126 C138 H127 107.8 . . ? C138 C139 C140 112.9(7) . . ? C138 C139 H128 109.0 . . ? C140 C139 H128 109.0 . . ? C138 C139 H129 109.0 . . ? C140 C139 H129 109.0 . . ? H128 C139 H129 107.8 . . ? C139 C140 H130 109.5 . . ? C139 C140 H131 109.5 . . ? H130 C140 H131 109.5 . . ? C139 C140 H132 109.5 . . ? H130 C140 H132 109.5 . . ? H131 C140 H132 109.5 . . ? O9 C141 C142 109.1(6) . . ? O9 C141 H133 109.9 . . ? C142 C141 H133 109.9 . . ? O9 C141 H134 109.9 . . ? C142 C141 H134 109.9 . . ? H133 C141 H134 108.3 . . ? C141 C142 C143 115.2(8) . . ? C141 C142 H135 108.5 . . ? C143 C142 H135 108.5 . . ? C141 C142 H136 108.5 . . ? C143 C142 H136 108.5 . . ? H135 C142 H136 107.5 . . ? C144 C143 C142 115.7(8) . . ? C144 C143 H137 108.3 . . ? C142 C143 H137 108.4 . . ? C144 C143 H138 108.4 . . ? C142 C143 H138 108.4 . . ? H137 C143 H138 107.4 . . ? C143 C144 H139 109.5 . . ? C143 C144 H140 109.5 . . ? H139 C144 H140 109.5 . . ? C143 C144 H141 109.5 . . ? H139 C144 H141 109.5 . . ? H140 C144 H141 109.5 . . ? O10 C145 C146 107.9(5) . . ? O10 C145 H142 110.1 . . ? C146 C145 H142 110.1 . . ? O10 C145 H143 110.1 . . ? C146 C145 H143 110.1 . . ? H142 C145 H143 108.4 . . ? C145 C146 C147 112.5(6) . . ? C145 C146 H144 109.1 . . ? C147 C146 H144 109.1 . . ? C145 C146 H145 109.1 . . ? C147 C146 H145 109.1 . . ? H144 C146 H145 107.8 . . ? C148 C147 C146 113.0(7) . . ? C148 C147 H146 109.0 . . ? C146 C147 H146 109.0 . . ? C148 C147 H147 109.0 . . ? C146 C147 H147 109.0 . . ? H146 C147 H147 107.8 . . ? C147 C148 H148 109.5 . . ? C147 C148 H149 109.5 . . ? H148 C148 H149 109.5 . . ? C147 C148 H150 109.5 . . ? H148 C148 H150 109.5 . . ? H149 C148 H150 109.5 . . ? O11 C149 C150 106.0(10) . . ? O11 C149 H151 110.6 . . ? C150 C149 H151 110.2 . . ? O11 C149 H152 110.6 . . ? C150 C149 H152 110.6 . . ? H151 C149 H152 108.7 . . ? C151 C150 C149 123.0(15) . . ? C151 C150 H153 106.8 . . ? C149 C150 H153 106.8 . . ? C151 C150 H154 106.3 . . ? C149 C150 H154 106.4 . . ? H153 C150 H154 106.6 . . ? C150 C151 C152 118.8(13) . . ? C150 C151 H155 107.3 . . ? C152 C151 H155 107.7 . . ? C150 C151 H156 107.6 . . ? C152 C151 H156 107.7 . . ? H155 C151 H156 107.1 . . ? C151 C152 H157 109.5 . . ? C151 C152 H158 109.5 . . ? H157 C152 H158 109.5 . . ? C151 C152 H159 109.5 . . ? H157 C152 H159 109.5 . . ? H158 C152 H159 109.5 . . ? O12 C154 C155 106.1(5) . . ? O12 C154 H162 110.5 . . ? C155 C154 H162 110.5 . . ? O12 C154 H163 110.5 . . ? C155 C154 H163 110.5 . . ? H162 C154 H163 108.7 . . ? C154 C155 C156 112.5(6) . . ? C154 C155 H164 109.1 . . ? C156 C155 H164 109.1 . . ? C154 C155 H165 109.1 . . ? C156 C155 H165 109.1 . . ? H164 C155 H165 107.8 . . ? C157 C156 C155 111.5(6) . . ? C157 C156 H166 109.3 . . ? C155 C156 H166 109.3 . . ? C157 C156 H167 109.3 . . ? C155 C156 H167 109.3 . . ? H166 C156 H167 108.0 . . ? C156 C157 H168 109.5 . . ? C156 C157 H169 109.5 . . ? H168 C157 H169 109.5 . . ? C156 C157 H170 109.5 . . ? H168 C157 H170 109.5 . . ? H169 C157 H170 109.5 . . ? 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 C6 C1 C2 C3 -2.0(10) . . . . ? C18 C1 C2 C3 -178.1(6) . . . . ? C6 C1 C2 Si1 -175.9(5) . . . . ? C18 C1 C2 Si1 8.0(7) . . . . ? C25 Si1 C2 C1 -124.2(5) . . . . ? C17 Si1 C2 C1 -7.5(5) . . . . ? C19 Si1 C2 C1 107.7(5) . . . . ? C25 Si1 C2 C3 64.3(8) . . . . ? C17 Si1 C2 C3 -179.0(7) . . . . ? C19 Si1 C2 C3 -63.8(8) . . . . ? C1 C2 C3 O1 -178.6(6) . . . . ? Si1 C2 C3 O1 -7.8(11) . . . . ? C1 C2 C3 C4 1.1(9) . . . . ? Si1 C2 C3 C4 171.9(5) . . . . ? O1 C3 C4 C5 180.0(6) . . . . ? C2 C3 C4 C5 0.3(10) . . . . ? O1 C3 C4 O2 -0.9(8) . . . . ? C2 C3 C4 O2 179.4(5) . . . . ? O2 C4 C5 C6 -179.8(5) . . . . ? C3 C4 C5 C6 -0.7(9) . . . . ? O2 C4 C5 Si2 -1.3(10) . . . . ? C3 C4 C5 Si2 177.8(5) . . . . ? C31 Si2 C5 C4 59.2(8) . . . . ? C37 Si2 C5 C4 -67.1(7) . . . . ? C8 Si2 C5 C4 178.9(7) . . . . ? C31 Si2 C5 C6 -122.2(5) . . . . ? C37 Si2 C5 C6 111.5(5) . . . . ? C8 Si2 C5 C6 -2.5(5) . . . . ? C2 C1 C6 C5 1.6(10) . . . . ? C18 C1 C6 C5 177.7(6) . . . . ? C2 C1 C6 C7 -178.3(6) . . . . ? C18 C1 C6 C7 -2.2(10) . . . . ? C4 C5 C6 C1 -0.2(9) . . . . ? Si2 C5 C6 C1 -179.1(5) . . . . ? C4 C5 C6 C7 179.7(5) . . . . ? Si2 C5 C6 C7 0.8(7) . . . . ? C1 C6 C7 C12 2.3(9) . . . . ? C5 C6 C7 C12 -177.6(6) . . . . ? C1 C6 C7 C8 -177.9(6) . . . . ? C5 C6 C7 C8 2.2(9) . . . . ? C12 C7 C8 C9 -0.3(9) . . . . ? C6 C7 C8 C9 179.9(6) . . . . ? C12 C7 C8 Si2 175.9(5) . . . . ? C6 C7 C8 Si2 -3.9(7) . . . . ? C31 Si2 C8 C9 -63.6(8) . . . . ? C37 Si2 C8 C9 66.4(8) . . . . ? C5 Si2 C8 C9 178.1(7) . . . . ? C31 Si2 C8 C7 121.8(4) . . . . ? C37 Si2 C8 C7 -108.3(5) . . . . ? C5 Si2 C8 C7 3.5(4) . . . . ? C7 C8 C9 O3 -176.3(6) . . . . ? Si2 C8 C9 O3 9.4(12) . . . . ? C7 C8 C9 C10 2.6(9) . . . . ? Si2 C8 C9 C10 -171.7(5) . . . . ? O3 C9 C10 O4 -4.6(8) . . . . ? C8 C9 C10 O4 176.3(6) . . . . ? O3 C9 C10 C11 176.3(6) . . . . ? C8 C9 C10 C11 -2.8(10) . . . . ? O4 C10 C11 C12 -178.5(6) . . . . ? C9 C10 C11 C12 0.5(9) . . . . ? O4 C10 C11 Si3 4.2(12) . . . . ? C9 C10 C11 Si3 -176.7(5) . . . . ? C43 Si3 C11 C10 60.0(8) . . . . ? C49 Si3 C11 C10 -70.6(8) . . . . ? C14 Si3 C11 C10 176.6(7) . . . . ? C43 Si3 C11 C12 -117.4(5) . . . . ? C49 Si3 C11 C12 112.0(5) . . . . ? C14 Si3 C11 C12 -0.8(5) . . . . ? C8 C7 C12 C11 -2.0(10) . . . . ? C6 C7 C12 C11 177.8(6) . . . . ? C8 C7 C12 C13 178.8(6) . . . . ? C6 C7 C12 C13 -1.4(9) . . . . ? C10 C11 C12 C7 1.8(9) . . . . ? Si3 C11 C12 C7 179.9(5) . . . . ? C10 C11 C12 C13 -178.9(6) . . . . ? Si3 C11 C12 C13 -0.8(7) . . . . ? C7 C12 C13 C18 0.6(9) . . . . ? C11 C12 C13 C18 -178.7(6) . . . . ? C7 C12 C13 C14 -177.9(6) . . . . ? C11 C12 C13 C14 2.9(9) . . . . ? C18 C13 C14 C15 -0.2(9) . . . . ? C12 C13 C14 C15 178.3(6) . . . . ? C18 C13 C14 Si3 178.4(5) . . . . ? C12 C13 C14 Si3 -3.2(7) . . . . ? C43 Si3 C14 C15 -65.6(8) . . . . ? C49 Si3 C14 C15 63.7(8) . . . . ? C11 Si3 C14 C15 -179.7(7) . . . . ? C43 Si3 C14 C13 116.3(5) . . . . ? C49 Si3 C14 C13 -114.4(5) . . . . ? C11 Si3 C14 C13 2.2(5) . . . . ? C13 C14 C15 O5 -177.4(5) . . . . ? Si3 C14 C15 O5 4.6(10) . . . . ? C13 C14 C15 C16 1.2(9) . . . . ? Si3 C14 C15 C16 -176.8(5) . . . . ? O5 C15 C16 O6 -1.5(9) . . . . ? C14 C15 C16 O6 179.9(6) . . . . ? O5 C15 C16 C17 176.8(5) . . . . ? C14 C15 C16 C17 -1.7(10) . . . . ? O6 C16 C17 C18 179.5(5) . . . . ? C15 C16 C17 C18 1.2(9) . . . . ? O6 C16 C17 Si1 5.0(10) . . . . ? C15 C16 C17 Si1 -173.4(5) . . . . ? C25 Si1 C17 C18 128.8(5) . . . . ? C19 Si1 C17 C18 -109.3(5) . . . . ? C2 Si1 C17 C18 5.7(5) . . . . ? C25 Si1 C17 C16 -56.3(8) . . . . ? C19 Si1 C17 C16 65.6(8) . . . . ? C2 Si1 C17 C16 -179.4(7) . . . . ? C14 C13 C18 C17 -0.3(10) . . . . ? C12 C13 C18 C17 -178.7(6) . . . . ? C14 C13 C18 C1 177.9(6) . . . . ? C12 C13 C18 C1 -0.5(9) . . . . ? C16 C17 C18 C13 -0.2(9) . . . . ? Si1 C17 C18 C13 175.9(5) . . . . ? C16 C17 C18 C1 -178.5(6) . . . . ? Si1 C17 C18 C1 -2.3(7) . . . . ? C6 C1 C18 C13 1.2(9) . . . . ? C2 C1 C18 C13 177.5(6) . . . . ? C6 C1 C18 C17 179.5(6) . . . . ? C2 C1 C18 C17 -4.2(9) . . . . ? C4 C3 O1 C55 163.4(6) . . . . ? C2 C3 O1 C55 -16.9(9) . . . . ? C5 C4 O2 C59 -108.3(7) . . . . ? C3 C4 O2 C59 72.5(7) . . . . ? C8 C9 O3 C63 -9.2(10) . . . . ? C10 C9 O3 C63 171.8(6) . . . . ? C11 C10 O4 C67 30.7(9) . . . . ? C9 C10 O4 C67 -148.4(6) . . . . ? C14 C15 O5 C71 107.1(6) . . . . ? C16 C15 O5 C71 -71.5(7) . . . . ? C17 C16 O6 C75 116.2(6) . . . . ? C15 C16 O6 C75 -65.4(7) . . . . ? C25 Si1 C19 C24 48.9(6) . . . . ? C17 Si1 C19 C24 -74.7(6) . . . . ? C2 Si1 C19 C24 -177.4(5) . . . . ? C25 Si1 C19 C20 -133.3(5) . . . . ? C17 Si1 C19 C20 103.0(6) . . . . ? C2 Si1 C19 C20 0.3(6) . . . . ? C24 C19 C20 C21 2.4(10) . . . . ? Si1 C19 C20 C21 -175.4(5) . . . . ? C19 C20 C21 C22 -2.5(10) . . . . ? C20 C21 C22 C23 2.6(11) . . . . ? C21 C22 C23 C24 -2.6(11) . . . . ? C20 C19 C24 C23 -2.5(11) . . . . ? Si1 C19 C24 C23 175.3(6) . . . . ? C22 C23 C24 C19 2.5(12) . . . . ? C17 Si1 C25 C26 148.8(6) . . . . ? C19 Si1 C25 C26 24.8(7) . . . . ? C2 Si1 C25 C26 -104.9(6) . . . . ? C17 Si1 C25 C30 -28.6(6) . . . . ? C19 Si1 C25 C30 -152.6(5) . . . . ? C2 Si1 C25 C30 77.7(6) . . . . ? C30 C25 C26 C27 -0.2(10) . . . . ? Si1 C25 C26 C27 -177.6(5) . . . . ? C25 C26 C27 C28 -0.1(11) . . . . ? C26 C27 C28 C29 0.4(11) . . . . ? C27 C28 C29 C30 -0.5(12) . . . . ? C28 C29 C30 C25 0.3(12) . . . . ? C26 C25 C30 C29 0.1(10) . . . . ? Si1 C25 C30 C29 177.7(6) . . . . ? C37 Si2 C31 C32 -148.6(6) . . . . ? C5 Si2 C31 C32 87.0(6) . . . . ? C8 Si2 C31 C32 -19.2(7) . . . . ? C37 Si2 C31 C36 33.1(7) . . . . ? C5 Si2 C31 C36 -91.3(7) . . . . ? C8 Si2 C31 C36 162.5(6) . . . . ? C36 C31 C32 C33 -3.1(11) . . . . ? Si2 C31 C32 C33 178.5(6) . . . . ? C31 C32 C33 C34 0.8(12) . . . . ? C32 C33 C34 C35 1.6(13) . . . . ? C33 C34 C35 C36 -1.5(13) . . . . ? C34 C35 C36 C31 -0.9(13) . . . . ? C32 C31 C36 C35 3.1(12) . . . . ? Si2 C31 C36 C35 -178.5(7) . . . . ? C31 Si2 C37 C42 -158.7(5) . . . . ? C5 Si2 C37 C42 -31.6(7) . . . . ? C8 Si2 C37 C42 69.9(6) . . . . ? C31 Si2 C37 C38 26.0(7) . . . . ? C5 Si2 C37 C38 153.0(6) . . . . ? C8 Si2 C37 C38 -105.4(6) . . . . ? C42 C37 C38 C39 -0.3(11) . . . . ? Si2 C37 C38 C39 175.0(6) . . . . ? C37 C38 C39 C40 -0.5(12) . . . . ? C38 C39 C40 C41 0.3(12) . . . . ? C39 C40 C41 C42 0.8(12) . . . . ? C40 C41 C42 C37 -1.6(12) . . . . ? C38 C37 C42 C41 1.4(11) . . . . ? Si2 C37 C42 C41 -174.2(6) . . . . ? C49 Si3 C43 C44 120.6(6) . . . . ? C14 Si3 C43 C44 -112.6(6) . . . . ? C11 Si3 C43 C44 -9.9(7) . . . . ? C49 Si3 C43 C48 -60.6(6) . . . . ? C14 Si3 C43 C48 66.1(6) . . . . ? C11 Si3 C43 C48 168.9(5) . . . . ? C48 C43 C44 C45 -0.9(10) . . . . ? Si3 C43 C44 C45 177.9(6) . . . . ? C43 C44 C45 C46 0.8(11) . . . . ? C44 C45 C46 C47 -1.1(11) . . . . ? C45 C46 C47 C48 1.7(11) . . . . ? C46 C47 C48 C43 -1.9(11) . . . . ? C44 C43 C48 C47 1.4(10) . . . . ? Si3 C43 C48 C47 -177.4(5) . . . . ? C43 Si3 C49 C54 172.2(6) . . . . ? C14 Si3 C49 C54 43.3(7) . . . . ? C11 Si3 C49 C54 -58.9(7) . . . . ? C43 Si3 C49 C50 -14.5(7) . . . . ? C14 Si3 C49 C50 -143.3(6) . . . . ? C11 Si3 C49 C50 114.4(6) . . . . ? C54 C49 C50 C51 -0.6(11) . . . . ? Si3 C49 C50 C51 -174.1(6) . . . . ? C49 C50 C51 C52 -0.6(12) . . . . ? C50 C51 C52 C53 0.4(13) . . . . ? C51 C52 C53 C54 0.9(13) . . . . ? C50 C49 C54 C53 2.0(11) . . . . ? Si3 C49 C54 C53 175.8(6) . . . . ? C52 C53 C54 C49 -2.1(13) . . . . ? C3 O1 C55 C56 -169.7(5) . . . . ? O1 C55 C56 C57 178.0(6) . . . . ? C55 C56 C57 C58 -75.9(8) . . . . ? C4 O2 C59 C60 -137.4(6) . . . . ? O2 C59 C60 C61 -68.4(9) . . . . ? C59 C60 C61 C62 -68.0(9) . . . . ? C9 O3 C63 C64 -174.1(6) . . . . ? O3 C63 C64 C65 -73.7(8) . . . . ? C63 C64 C65 C66 -71.3(9) . . . . ? C10 O4 C67 C68 157.2(6) . . . . ? O4 C67 C68 C69 -56.7(8) . . . . ? C67 C68 C69 C70 -168.8(6) . . . . ? C15 O5 C71 C72 177.8(6) . . . . ? O5 C71 C72 C73 -172.5(6) . . . . ? C71 C72 C73 C74 -55.9(9) . . . . ? C16 O6 C75 C76 154.0(5) . . . . ? O6 C75 C76 C77 66.3(7) . . . . ? C75 C76 C77 C78 175.0(6) . . . . ? C84 C79 C80 C81 4.1(10) . . . . ? C96 C79 C80 C81 -177.7(6) . . . . ? C84 C79 C80 Si4 -176.8(5) . . . . ? C96 C79 C80 Si4 1.4(7) . . . . ? C97 Si4 C80 C81 -69.4(9) . . . . ? C103 Si4 C80 C81 58.0(9) . . . . ? C95 Si4 C80 C81 176.5(8) . . . . ? C97 Si4 C80 C79 111.8(5) . . . . ? C103 Si4 C80 C79 -120.8(5) . . . . ? C95 Si4 C80 C79 -2.3(5) . . . . ? C79 C80 C81 O7 173.8(6) . . . . ? Si4 C80 C81 O7 -5.0(12) . . . . ? C79 C80 C81 C82 -1.6(10) . . . . ? Si4 C80 C81 C82 179.7(6) . . . . ? C80 C81 C82 O8 177.8(6) . . . . ? O7 C81 C82 O8 2.6(9) . . . . ? C80 C81 C82 C83 -1.8(11) . . . . ? O7 C81 C82 C83 -177.1(6) . . . . ? O8 C82 C83 C84 -177.0(6) . . . . ? C81 C82 C83 C84 2.6(9) . . . . ? O8 C82 C83 Si5 9.8(12) . . . . ? C81 C82 C83 Si5 -170.6(6) . . . . ? C115 Si5 C83 C82 -65.4(8) . . . . ? C109 Si5 C83 C82 67.4(8) . . . . ? C86 Si5 C83 C82 179.1(8) . . . . ? C115 Si5 C83 C84 120.9(4) . . . . ? C109 Si5 C83 C84 -106.3(5) . . . . ? C86 Si5 C83 C84 5.4(4) . . . . ? C80 C79 C84 C83 -3.4(10) . . . . ? C96 C79 C84 C83 178.4(6) . . . . ? C80 C79 C84 C85 177.4(6) . . . . ? C96 C79 C84 C85 -0.8(9) . . . . ? C82 C83 C84 C79 -0.1(9) . . . . ? Si5 C83 C84 C79 175.5(5) . . . . ? C82 C83 C84 C85 179.2(6) . . . . ? Si5 C83 C84 C85 -5.3(7) . . . . ? C79 C84 C85 C90 2.3(9) . . . . ? C83 C84 C85 C90 -177.0(6) . . . . ? C79 C84 C85 C86 -178.7(6) . . . . ? C83 C84 C85 C86 2.0(9) . . . . ? C90 C85 C86 C87 0.5(9) . . . . ? C84 C85 C86 C87 -178.5(5) . . . . ? C90 C85 C86 Si5 -178.3(5) . . . . ? C84 C85 C86 Si5 2.6(7) . . . . ? C115 Si5 C86 C87 53.4(7) . . . . ? C109 Si5 C86 C87 -69.8(7) . . . . ? C83 Si5 C86 C87 176.8(7) . . . . ? C115 Si5 C86 C85 -128.0(4) . . . . ? C109 Si5 C86 C85 108.7(5) . . . . ? C83 Si5 C86 C85 -4.6(5) . . . . ? C85 C86 C87 O9 -177.8(5) . . . . ? Si5 C86 C87 O9 0.6(10) . . . . ? C85 C86 C87 C88 -2.6(9) . . . . ? Si5 C86 C87 C88 175.8(5) . . . . ? C86 C87 C88 O10 -176.0(5) . . . . ? O9 C87 C88 O10 -0.8(8) . . . . ? C86 C87 C88 C89 4.1(10) . . . . ? O9 C87 C88 C89 179.3(5) . . . . ? O10 C88 C89 C90 176.9(6) . . . . ? C87 C88 C89 C90 -3.1(9) . . . . ? O10 C88 C89 Si6 -9.2(12) . . . . ? C87 C88 C89 Si6 170.7(5) . . . . ? C121 Si6 C89 C88 64.8(8) . . . . ? C127 Si6 C89 C88 -63.7(8) . . . . ? C92 Si6 C89 C88 -179.3(8) . . . . ? C121 Si6 C89 C90 -120.9(4) . . . . ? C127 Si6 C89 C90 110.6(4) . . . . ? C92 Si6 C89 C90 -5.0(4) . . . . ? C86 C85 C90 C89 0.2(9) . . . . ? C84 C85 C90 C89 179.2(6) . . . . ? C86 C85 C90 C91 -179.8(6) . . . . ? C84 C85 C90 C91 -0.8(9) . . . . ? C88 C89 C90 C85 1.1(9) . . . . ? Si6 C89 C90 C85 -174.9(5) . . . . ? C88 C89 C90 C91 -179.0(5) . . . . ? Si6 C89 C90 C91 5.1(7) . . . . ? C85 C90 C91 C96 -2.2(9) . . . . ? C89 C90 C91 C96 177.8(6) . . . . ? C85 C90 C91 C92 177.8(6) . . . . ? C89 C90 C91 C92 -2.2(9) . . . . ? C96 C91 C92 C93 -2.0(9) . . . . ? C90 C91 C92 C93 178.1(6) . . . . ? C96 C91 C92 Si6 177.9(5) . . . . ? C90 C91 C92 Si6 -2.1(7) . . . . ? C121 Si6 C92 C91 124.4(4) . . . . ? C127 Si6 C92 C91 -112.0(4) . . . . ? C89 Si6 C92 C91 4.1(4) . . . . ? C121 Si6 C92 C93 -55.8(7) . . . . ? C127 Si6 C92 C93 67.9(7) . . . . ? C89 Si6 C92 C93 -176.1(7) . . . . ? C91 C92 C93 O11 174.0(5) . . . . ? Si6 C92 C93 O11 -5.8(10) . . . . ? C91 C92 C93 C94 1.2(9) . . . . ? Si6 C92 C93 C94 -178.7(5) . . . . ? O11 C93 C94 O12 10.6(9) . . . . ? C92 C93 C94 O12 -176.4(5) . . . . ? O11 C93 C94 C95 -173.9(6) . . . . ? C92 C93 C94 C95 -0.9(10) . . . . ? O12 C94 C95 C96 176.7(5) . . . . ? C93 C94 C95 C96 1.3(9) . . . . ? O12 C94 C95 Si4 -4.4(10) . . . . ? C93 C94 C95 Si4 -179.8(5) . . . . ? C97 Si4 C95 C94 66.8(8) . . . . ? C103 Si4 C95 C94 -58.5(8) . . . . ? C80 Si4 C95 C94 -176.2(7) . . . . ? C97 Si4 C95 C96 -114.3(5) . . . . ? C103 Si4 C95 C96 120.4(5) . . . . ? C80 Si4 C95 C96 2.6(5) . . . . ? C92 C91 C96 C95 2.6(10) . . . . ? C90 C91 C96 C95 -177.5(6) . . . . ? C92 C91 C96 C79 -176.3(6) . . . . ? C90 C91 C96 C79 3.6(9) . . . . ? C94 C95 C96 C91 -2.1(9) . . . . ? Si4 C95 C96 C91 178.7(5) . . . . ? C94 C95 C96 C79 176.8(6) . . . . ? Si4 C95 C96 C79 -2.4(7) . . . . ? C84 C79 C96 C91 -2.1(10) . . . . ? C80 C79 C96 C91 179.6(6) . . . . ? C84 C79 C96 C95 179.0(6) . . . . ? C80 C79 C96 C95 0.7(9) . . . . ? C80 C81 O7 C133 122.3(7) . . . . ? C82 C81 O7 C133 -62.4(9) . . . . ? C83 C82 O8 C137 11.6(10) . . . . ? C81 C82 O8 C137 -168.1(6) . . . . ? C86 C87 O9 C141 -102.8(6) . . . . ? C88 C87 O9 C141 81.8(7) . . . . ? C89 C88 O10 C145 -16.8(9) . . . . ? C87 C88 O10 C145 163.3(6) . . . . ? C92 C93 O11 C149 110.5(7) . . . . ? C94 C93 O11 C149 -76.5(8) . . . . ? C95 C94 O12 C154 100.5(7) . . . . ? C93 C94 O12 C154 -84.0(7) . . . . ? C103 Si4 C97 C102 81.3(8) . . . . ? C95 Si4 C97 C102 -46.4(8) . . . . ? C80 Si4 C97 C102 -149.5(7) . . . . ? C103 Si4 C97 C98 -96.0(7) . . . . ? C95 Si4 C97 C98 136.3(7) . . . . ? C80 Si4 C97 C98 33.2(8) . . . . ? C102 C97 C98 C99 0.5(14) . . . . ? Si4 C97 C98 C99 178.0(8) . . . . ? C97 C98 C99 C100 1.3(16) . . . . ? C98 C99 C100 C101 -3.5(15) . . . . ? C99 C100 C101 C102 3.8(14) . . . . ? C98 C97 C102 C101 -0.2(13) . . . . ? Si4 C97 C102 C101 -177.6(7) . . . . ? C100 C101 C102 C97 -2.0(14) . . . . ? C97 Si4 C103 C108 -48.5(7) . . . . ? C95 Si4 C103 C108 77.0(6) . . . . ? C80 Si4 C103 C108 -177.8(5) . . . . ? C97 Si4 C103 C104 129.6(6) . . . . ? C95 Si4 C103 C104 -104.9(6) . . . . ? C80 Si4 C103 C104 0.3(7) . . . . ? C108 C103 C104 C105 -0.4(10) . . . . ? Si4 C103 C104 C105 -178.5(6) . . . . ? C103 C104 C105 C106 0.5(11) . . . . ? C104 C105 C106 C107 0.5(12) . . . . ? C105 C106 C107 C108 -1.6(12) . . . . ? C106 C107 C108 C103 1.8(12) . . . . ? C104 C103 C108 C107 -0.8(11) . . . . ? Si4 C103 C108 C107 177.4(6) . . . . ? C115 Si5 C109 C114 34.3(7) . . . . ? C86 Si5 C109 C114 156.7(6) . . . . ? C83 Si5 C109 C114 -102.4(6) . . . . ? C115 Si5 C109 C110 -149.8(5) . . . . ? C86 Si5 C109 C110 -27.4(6) . . . . ? C83 Si5 C109 C110 73.4(6) . . . . ? C114 C109 C110 C111 -1.6(11) . . . . ? Si5 C109 C110 C111 -177.7(6) . . . . ? C109 C110 C111 C112 1.5(12) . . . . ? C110 C111 C112 C113 -3.0(14) . . . . ? C111 C112 C113 C114 4.7(14) . . . . ? C112 C113 C114 C109 -4.9(13) . . . . ? C110 C109 C114 C113 3.2(11) . . . . ? Si5 C109 C114 C113 179.2(6) . . . . ? C109 Si5 C115 C116 26.0(7) . . . . ? C86 Si5 C115 C116 -95.7(6) . . . . ? C83 Si5 C115 C116 158.4(6) . . . . ? C109 Si5 C115 C120 -160.2(5) . . . . ? C86 Si5 C115 C120 78.1(6) . . . . ? C83 Si5 C115 C120 -27.7(7) . . . . ? C120 C115 C116 C117 -2.8(11) . . . . ? Si5 C115 C116 C117 171.4(6) . . . . ? C115 C116 C117 C118 2.0(13) . . . . ? C116 C117 C118 C119 -0.7(14) . . . . ? C117 C118 C119 C120 0.2(14) . . . . ? C118 C119 C120 C115 -1.1(12) . . . . ? C116 C115 C120 C119 2.3(11) . . . . ? Si5 C115 C120 C119 -171.9(6) . . . . ? C127 Si6 C121 C126 7.2(7) . . . . ? C92 Si6 C121 C126 132.3(6) . . . . ? C89 Si6 C121 C126 -122.7(6) . . . . ? C127 Si6 C121 C122 -171.7(5) . . . . ? C92 Si6 C121 C122 -46.7(6) . . . . ? C89 Si6 C121 C122 58.4(6) . . . . ? C126 C121 C122 C123 0.4(11) . . . . ? Si6 C121 C122 C123 179.4(6) . . . . ? C121 C122 C123 C124 -1.4(13) . . . . ? C122 C123 C124 C125 2.1(14) . . . . ? C123 C124 C125 C126 -1.8(12) . . . . ? C124 C125 C126 C121 0.8(11) . . . . ? C122 C121 C126 C125 -0.1(10) . . . . ? Si6 C121 C126 C125 -179.1(5) . . . . ? C121 Si6 C127 C128 -123.6(6) . . . . ? C92 Si6 C127 C128 111.8(6) . . . . ? C89 Si6 C127 C128 8.5(7) . . . . ? C121 Si6 C127 C132 56.3(6) . . . . ? C92 Si6 C127 C132 -68.3(6) . . . . ? C89 Si6 C127 C132 -171.7(5) . . . . ? C132 C127 C128 C129 0.8(10) . . . . ? Si6 C127 C128 C129 -179.3(5) . . . . ? C127 C128 C129 C130 -2.0(11) . . . . ? C128 C129 C130 C131 3.0(11) . . . . ? C129 C130 C131 C132 -2.8(11) . . . . ? C128 C127 C132 C131 -0.5(10) . . . . ? Si6 C127 C132 C131 179.6(5) . . . . ? C130 C131 C132 C127 1.5(11) . . . . ? C81 O7 C133 C134 -155.4(7) . . . . ? O7 C133 C134 C135 -177.9(9) . . . . ? C133 C134 C135 C136 -28(2) . . . . ? C82 O8 C137 C138 172.2(6) . . . . ? O8 C137 C138 C139 177.5(7) . . . . ? C137 C138 C139 C140 66.1(10) . . . . ? C87 O9 C141 C142 -168.4(7) . . . . ? O9 C141 C142 C143 -175.7(8) . . . . ? C141 C142 C143 C144 -165.6(9) . . . . ? C88 O10 C145 C146 -161.0(6) . . . . ? O10 C145 C146 C147 -171.4(6) . . . . ? C145 C146 C147 C148 74.3(9) . . . . ? C93 O11 C149 C150 155.0(8) . . . . ? O11 C149 C150 C151 174.9(14) . . . . ? C149 C150 C151 C152 -165.6(12) . . . . ? C94 O12 C154 C155 -179.6(6) . . . . ? O12 C154 C155 C156 168.6(6) . . . . ? C154 C155 C156 C157 65.3(9) . . . . ? _diffrn_measured_fraction_theta_max 0.941 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.941 _refine_diff_density_max 5.742 _refine_diff_density_min -0.895 _refine_diff_density_rms 0.180 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.062 0.708 0.018 7 0 ' ' 2 0.228 0.752 0.743 160 24 ' ' 3 0.272 0.252 0.256 160 24 ' ' 4 0.437 0.208 0.982 7 0 ' ' 5 0.562 0.792 0.018 7 0 ' ' 6 0.728 0.748 0.744 160 24 ' ' 7 0.772 0.248 0.256 160 24 ' ' 8 0.937 0.292 0.982 7 0 ' ' _platon_squeeze_details ; ;