# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'Rebek Junior,J.' 'Frank Hauke' 'Andrew J.Myles' _publ_contact_author_name 'J Rebek Junior' _publ_contact_author_address ; The Skaggs Institute for Chem. Biol The Scripps Research Institute 10550 North Torrey Pines Rd. MB26 La Jolla CA 92037 UNITED STATES OF AMERICA ; _publ_contact_author_email JREBEK@SCRIPPS.EDU _publ_requested_journal 'Chemical Communications' _publ_section_title ; Lower Rim Mono-Functionalization of Resorcinarenes ; data_myl2 _database_code_depnum_ccdc_archive 'CCDC 271454' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C100 H188 O60 Si9' _chemical_formula_weight 2603.31 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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.414(3) _cell_length_b 18.126(4) _cell_length_c 24.712(5) _cell_angle_alpha 73.28(3) _cell_angle_beta 87.08(3) _cell_angle_gamma 79.42(3) _cell_volume 5657(2) _cell_formula_units_Z 2 _cell_measurement_temperature 188(2) _cell_measurement_reflns_used 5490 _cell_measurement_theta_min 2.29 _cell_measurement_theta_max 24.47 _exptl_crystal_description Parallelepiped _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.528 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2788 _exptl_absorpt_coefficient_mu 0.212 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.9351 _exptl_absorpt_correction_T_max 0.9548 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 188(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1 _diffrn_reflns_number 27813 _diffrn_reflns_av_R_equivalents 0.0802 _diffrn_reflns_av_sigmaI/netI 0.1842 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.19 _diffrn_reflns_theta_max 25.00 _reflns_number_total 18626 _reflns_number_gt 9314 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^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 SHELXL _refine_ls_extinction_coef 0.0000(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 18626 _refine_ls_number_parameters 1024 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2021 _refine_ls_R_factor_gt 0.1267 _refine_ls_wR_factor_ref 0.3911 _refine_ls_wR_factor_gt 0.3318 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.065 _refine_ls_shift/su_max 0.961 _refine_ls_shift/su_mean 0.034 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 0.54987(15) 0.98350(10) 0.14040(8) 0.0399(5) Uani 1 1 d . . . Si2 Si 0.80926(15) 0.70681(12) 0.06178(8) 0.0456(5) Uani 1 1 d . . . Si3 Si 0.74853(16) 0.35976(11) 0.19569(9) 0.0476(5) Uani 1 1 d . . . Si4 Si 0.94953(13) 0.34778(9) 0.40977(8) 0.0337(5) Uani 1 1 d . . . Si5 Si 0.94908(13) 0.71751(10) 0.28983(7) 0.0321(4) Uani 1 1 d . . . Si6 Si 0.6462(2) 0.95813(11) 0.38038(10) 0.0632(7) Uani 1 1 d . . . Si7 Si 0.20174(13) 0.94811(9) 0.41448(7) 0.0324(4) Uani 1 1 d . . . Si8 Si 0.10585(13) 1.01512(9) 0.17197(7) 0.0309(4) Uani 1 1 d . . . Si9 Si 0.3101(3) 0.3889(2) 0.2041(2) 0.1550(19) Uani 1 1 d . . . O1 O 0.5186(3) 0.9155(2) 0.11457(17) 0.0326(10) Uani 1 1 d . . . O2 O 0.7495(3) 0.6785(2) 0.12258(17) 0.0356(11) Uani 1 1 d . . . O3 O 0.7700(3) 0.4430(2) 0.20186(16) 0.0327(10) Uani 1 1 d . . . O4 O 0.8789(3) 0.4366(2) 0.38672(16) 0.0294(10) Uani 1 1 d . . . O5 O 0.8705(3) 0.6811(2) 0.33946(16) 0.0293(10) Uani 1 1 d . . . O6 O 0.6189(3) 0.9037(2) 0.34233(16) 0.0304(10) Uani 1 1 d . . . O7 O 0.3015(3) 0.9307(2) 0.37547(16) 0.0308(10) Uani 1 1 d . . . O8 O 0.2038(3) 0.9403(2) 0.18938(16) 0.0316(10) Uani 1 1 d . . . O9 O 0.3951(5) 0.4438(3) 0.1728(3) 0.096(2) Uani 1 1 d . . . C1 C 0.4762(4) 0.7921(3) 0.1704(2) 0.0233(13) Uani 1 1 d . . . C2 C 0.5442(4) 0.8358(3) 0.1370(2) 0.0278(14) Uani 1 1 d . . . C3 C 0.6368(4) 0.7973(3) 0.1232(2) 0.0316(15) Uani 1 1 d . . . H3A H 0.6845 0.8270 0.1021 0.038 Uiso 1 1 calc R . . C4 C 0.6611(4) 0.7166(3) 0.1395(2) 0.0319(15) Uani 1 1 d . . . C5 C 0.5977(4) 0.6707(3) 0.1744(2) 0.0267(14) Uani 1 1 d . . . C6 C 0.5075(4) 0.7105(3) 0.1894(2) 0.0245(14) Uani 1 1 d . . . H6A H 0.4637 0.6808 0.2142 0.029 Uiso 1 1 calc R . . C7 C 0.6246(4) 0.5805(3) 0.1913(2) 0.0299(15) Uani 1 1 d . . . H7A H 0.6622 0.5666 0.1586 0.036 Uiso 1 1 calc R . . C8 C 0.6948(4) 0.5443(3) 0.2422(2) 0.0229(13) Uani 1 1 d . . . C9 C 0.7632(4) 0.4748(3) 0.2475(2) 0.0271(14) Uani 1 1 d . . . C10 C 0.8232(4) 0.4395(3) 0.2942(3) 0.0310(15) Uani 1 1 d . . . H10A H 0.8697 0.3926 0.2955 0.037 Uiso 1 1 calc R . . C11 C 0.8179(4) 0.4705(3) 0.3394(3) 0.0309(15) Uani 1 1 d . . . C12 C 0.7509(4) 0.5411(3) 0.3364(2) 0.0216(13) Uani 1 1 d . . . C13 C 0.6927(4) 0.5751(3) 0.2876(2) 0.0234(14) Uani 1 1 d . . . H13A H 0.6480 0.6231 0.2852 0.028 Uiso 1 1 calc R . . C14 C 0.7426(4) 0.5721(3) 0.3869(2) 0.0236(14) Uani 1 1 d . . . H14A H 0.8131 0.5627 0.4018 0.028 Uiso 1 1 calc R . . C15 C 0.7054(4) 0.6607(3) 0.3721(2) 0.0215(13) Uani 1 1 d . . . C16 C 0.7734(4) 0.7120(3) 0.3509(2) 0.0250(14) Uani 1 1 d . . . C17 C 0.7436(4) 0.7920(3) 0.3413(2) 0.0275(14) Uani 1 1 d . . . H17A H 0.7910 0.8259 0.3269 0.033 Uiso 1 1 calc R . . C18 C 0.6463(4) 0.8225(3) 0.3525(2) 0.0224(13) Uani 1 1 d . . . C19 C 0.5752(4) 0.7750(3) 0.3706(2) 0.0223(13) Uani 1 1 d . . . C20 C 0.6077(4) 0.6943(3) 0.3805(2) 0.0235(13) Uani 1 1 d . . . H20A H 0.5593 0.6609 0.3936 0.028 Uiso 1 1 calc R . . C21 C 0.4667(4) 0.8095(3) 0.3823(2) 0.0255(14) Uani 1 1 d . . . H21A H 0.4723 0.8546 0.3968 0.031 Uiso 1 1 calc R . . C22 C 0.3987(4) 0.8447(3) 0.3294(2) 0.0234(13) Uani 1 1 d . . . C23 C 0.3141(4) 0.9024(3) 0.3292(2) 0.0265(14) Uani 1 1 d . . . C24 C 0.2497(4) 0.9342(3) 0.2830(2) 0.0290(15) Uani 1 1 d . . . H24A H 0.1936 0.9742 0.2843 0.035 Uiso 1 1 calc R . . C25 C 0.2654(4) 0.9091(3) 0.2356(2) 0.0279(14) Uani 1 1 d . . . C26 C 0.3512(4) 0.8520(3) 0.2329(2) 0.0251(14) Uani 1 1 d . . . C27 C 0.4140(4) 0.8205(3) 0.2804(2) 0.0240(14) Uani 1 1 d . . . H27A H 0.4702 0.7805 0.2793 0.029 Uiso 1 1 calc R . . C28 C 0.3699(4) 0.8306(3) 0.1773(2) 0.0245(14) Uani 1 1 d . . . H28A H 0.3597 0.8816 0.1470 0.029 Uiso 1 1 calc R . . C29 C 0.5299(5) 0.5412(3) 0.1998(3) 0.0379(17) Uani 1 1 d . . . H29A H 0.5522 0.4837 0.2121 0.045 Uiso 1 1 calc R . . H29B H 0.4885 0.5560 0.2306 0.045 Uiso 1 1 calc R . . C30 C 0.4637(5) 0.5623(4) 0.1478(3) 0.052(2) Uani 1 1 d . . . H30A H 0.4442 0.6199 0.1341 0.062 Uiso 1 1 calc R . . H30B H 0.5034 0.5444 0.1177 0.062 Uiso 1 1 calc R . . C31 C 0.3698(6) 0.5270(5) 0.1585(5) 0.080(3) Uani 1 1 d . . . H31A H 0.3311 0.5426 0.1898 0.096 Uiso 1 1 calc R . . H31B H 0.3265 0.5466 0.1243 0.096 Uiso 1 1 calc R . . C32 C 0.1763(8) 0.4409(6) 0.1884(5) 0.100 Uiso 1 1 d . . . H32A H 0.1633 0.4536 0.1478 0.120 Uiso 1 1 calc R . . H32B H 0.1659 0.4892 0.1998 0.120 Uiso 1 1 calc R . . H32C H 0.1297 0.4071 0.2094 0.120 Uiso 1 1 calc R . . C33 C 0.3195(8) 0.3754(6) 0.2855(4) 0.100 Uiso 1 1 d . . . H33A H 0.3876 0.3481 0.2990 0.120 Uiso 1 1 calc R . . H33B H 0.2691 0.3444 0.3056 0.120 Uiso 1 1 calc R . . H33C H 0.3064 0.4268 0.2926 0.120 Uiso 1 1 calc R . . C34 C 0.3430 0.2980 0.1916 0.100 Uiso 1 1 d . . . C35 C 0.4531 0.2668 0.2013 0.100 Uiso 1 1 d . . . H35A H 0.4696 0.2593 0.2409 0.120 Uiso 1 1 calc R . . H35B H 0.4924 0.3040 0.1769 0.120 Uiso 1 1 calc R . . H35C H 0.4700 0.2166 0.1925 0.120 Uiso 1 1 calc R . . C36 C 0.2759 0.2388 0.2304 0.100 Uiso 1 1 d . . . H36A H 0.2879 0.2333 0.2703 0.120 Uiso 1 1 calc R . . H36B H 0.2947 0.1876 0.2233 0.120 Uiso 1 1 calc R . . H36C H 0.2040 0.2592 0.2215 0.120 Uiso 1 1 calc R . . C37 C 0.3271 0.3067 0.1345 0.100 Uiso 1 1 d . . . H37A H 0.2553 0.3273 0.1252 0.120 Uiso 1 1 calc R . . H37B H 0.3462 0.2558 0.1270 0.120 Uiso 1 1 calc R . . H37C H 0.3686 0.3432 0.1113 0.120 Uiso 1 1 calc R . . C38 C 0.6822(4) 0.5239(3) 0.4341(2) 0.0256(14) Uani 1 1 d . . . H38A H 0.6097 0.5376 0.4232 0.031 Uiso 1 1 calc R . . H38B H 0.7048 0.4678 0.4368 0.031 Uiso 1 1 calc R . . C39 C 0.6916(5) 0.5348(3) 0.4921(2) 0.0328(15) Uani 1 1 d . . . H39A H 0.6559 0.5878 0.4917 0.039 Uiso 1 1 calc R . . H39B H 0.7642 0.5317 0.4999 0.039 Uiso 1 1 calc R . . C40 C 0.6486(5) 0.4746(4) 0.5398(3) 0.0377(17) Uani 1 1 d . . . H40A H 0.5741 0.4834 0.5354 0.045 Uiso 1 1 calc R . . H40B H 0.6762 0.4216 0.5364 0.045 Uiso 1 1 calc R . . C41 C 0.6726(5) 0.4776(4) 0.5980(3) 0.049(2) Uani 1 1 d . . . H41A H 0.6395 0.5289 0.6026 0.058 Uiso 1 1 calc R . . H41B H 0.7467 0.4740 0.6010 0.058 Uiso 1 1 calc R . . C42 C 0.6385(6) 0.4125(5) 0.6463(3) 0.065(2) Uani 1 1 d . . . H42A H 0.6551 0.4190 0.6827 0.078 Uiso 1 1 calc R . . H42B H 0.6735 0.3614 0.6433 0.078 Uiso 1 1 calc R . . H42C H 0.5651 0.4156 0.6439 0.078 Uiso 1 1 calc R . . C43 C 0.4173(4) 0.7537(3) 0.4299(2) 0.0311(16) Uani 1 1 d . . . H43A H 0.4219 0.7032 0.4211 0.037 Uiso 1 1 calc R . . H43B H 0.3446 0.7759 0.4320 0.037 Uiso 1 1 calc R . . C44 C 0.4668(5) 0.7383(3) 0.4880(3) 0.0354(16) Uani 1 1 d . . . H44A H 0.5412 0.7239 0.4842 0.042 Uiso 1 1 calc R . . H44B H 0.4534 0.7875 0.4992 0.042 Uiso 1 1 calc R . . C45 C 0.4300(5) 0.6744(4) 0.5346(3) 0.0398(18) Uani 1 1 d . . . H45A H 0.4530 0.6236 0.5265 0.048 Uiso 1 1 calc R . . H45B H 0.3549 0.6845 0.5346 0.048 Uiso 1 1 calc R . . C46 C 0.4677(6) 0.6685(4) 0.5937(3) 0.0472(19) Uani 1 1 d . . . H46A H 0.4378 0.7168 0.6040 0.057 Uiso 1 1 calc R . . H46B H 0.5423 0.6647 0.5928 0.057 Uiso 1 1 calc R . . C47 C 0.4398(6) 0.5968(5) 0.6396(3) 0.058(2) Uani 1 1 d . . . H47A H 0.4668 0.5949 0.6762 0.070 Uiso 1 1 calc R . . H47B H 0.4690 0.5488 0.6297 0.070 Uiso 1 1 calc R . . H47C H 0.3658 0.6015 0.6420 0.070 Uiso 1 1 calc R . . C48 C 0.2907(4) 0.7847(3) 0.1652(2) 0.0280(14) Uani 1 1 d . . . H48A H 0.3044 0.7303 0.1902 0.034 Uiso 1 1 calc R . . H48B H 0.2221 0.8092 0.1742 0.034 Uiso 1 1 calc R . . C49 C 0.2931(5) 0.7830(3) 0.1042(3) 0.0351(16) Uani 1 1 d . . . H49A H 0.2796 0.8375 0.0797 0.042 Uiso 1 1 calc R . . H49B H 0.3623 0.7591 0.0956 0.042 Uiso 1 1 calc R . . C50 C 0.2187(5) 0.7389(4) 0.0894(3) 0.0443(18) Uani 1 1 d . . . H50A H 0.2304 0.6848 0.1147 0.053 Uiso 1 1 calc R . . H50B H 0.1492 0.7640 0.0964 0.053 Uiso 1 1 calc R . . C51 C 0.2254(8) 0.7358(5) 0.0309(3) 0.087(3) Uani 1 1 d . . . H51A H 0.1541 0.7442 0.0185 0.104 Uiso 1 1 calc R . . H51A' H 0.2517 0.7835 0.0097 0.104 Uiso 1 1 calc R . . C52 C 0.264(3) 0.6908(9) 0.0137(6) 0.63(4) Uani 1 1 d . . . H52A H 0.2474 0.7039 -0.0265 0.750 Uiso 1 1 calc R . . H52B H 0.2441 0.6409 0.0339 0.750 Uiso 1 1 calc R . . H52C H 0.3378 0.6865 0.0178 0.750 Uiso 1 1 calc R . . C53 C 0.6293(9) 0.9321(5) 0.2045(4) 0.102(4) Uani 1 1 d . . . H53A H 0.6920 0.9023 0.1938 0.122 Uiso 1 1 calc R . . H53B H 0.5917 0.8964 0.2316 0.122 Uiso 1 1 calc R . . H53C H 0.6461 0.9707 0.2218 0.122 Uiso 1 1 calc R . . C54 C 0.4294(7) 1.0397(5) 0.1587(5) 0.115(4) Uani 1 1 d . . . H54A H 0.3902 1.0677 0.1242 0.138 Uiso 1 1 calc R . . H54B H 0.4444 1.0775 0.1773 0.138 Uiso 1 1 calc R . . H54C H 0.3900 1.0037 0.1843 0.138 Uiso 1 1 calc R . . C55 C 0.6163(6) 1.0500(4) 0.0855(3) 0.055(2) Uani 1 1 d . . . C56 C 0.7107(7) 1.0007(5) 0.0676(4) 0.106(3) Uani 1 1 d . . . H56A H 0.7470 1.0347 0.0382 0.127 Uiso 1 1 calc R . . H56B H 0.6901 0.9611 0.0527 0.127 Uiso 1 1 calc R . . H56C H 0.7552 0.9747 0.1003 0.127 Uiso 1 1 calc R . . C57 C 0.5488(9) 1.0925(6) 0.0324(4) 0.114(4) Uani 1 1 d . . . H57A H 0.5869 1.1267 0.0042 0.137 Uiso 1 1 calc R . . H57B H 0.4878 1.1240 0.0431 0.137 Uiso 1 1 calc R . . H57C H 0.5292 1.0537 0.0163 0.137 Uiso 1 1 calc R . . C58 C 0.6451(8) 1.1116(5) 0.1071(4) 0.095(3) Uani 1 1 d . . . H58A H 0.6804 1.1459 0.0774 0.114 Uiso 1 1 calc R . . H58B H 0.6901 1.0870 0.1399 0.114 Uiso 1 1 calc R . . H58C H 0.5840 1.1424 0.1183 0.114 Uiso 1 1 calc R . . C59 C 0.8989(5) 0.7694(4) 0.0685(3) 0.052(2) Uani 1 1 d . . . H59A H 0.9470 0.7406 0.0991 0.062 Uiso 1 1 calc R . . H59B H 0.8615 0.8165 0.0770 0.062 Uiso 1 1 calc R . . H59C H 0.9359 0.7845 0.0329 0.062 Uiso 1 1 calc R . . C60 C 0.7150(6) 0.7624(5) 0.0016(3) 0.064(2) Uani 1 1 d . . . H60A H 0.6797 0.8110 0.0089 0.077 Uiso 1 1 calc R . . H60B H 0.6654 0.7298 -0.0004 0.077 Uiso 1 1 calc R . . H60C H 0.7516 0.7748 -0.0342 0.077 Uiso 1 1 calc R . . C61 C 0.8764(6) 0.6148(4) 0.0490(3) 0.053(2) Uani 1 1 d . . . C62 C 0.9481(6) 0.5698(5) 0.0980(4) 0.070(3) Uani 1 1 d . . . H62A H 0.9836 0.5211 0.0910 0.084 Uiso 1 1 calc R . . H62B H 0.9092 0.5575 0.1331 0.084 Uiso 1 1 calc R . . H62C H 0.9977 0.6018 0.1014 0.084 Uiso 1 1 calc R . . C63 C 0.7977(7) 0.5638(5) 0.0437(4) 0.079(3) Uani 1 1 d . . . H63A H 0.8333 0.5154 0.0363 0.095 Uiso 1 1 calc R . . H63B H 0.7509 0.5929 0.0125 0.095 Uiso 1 1 calc R . . H63C H 0.7595 0.5509 0.0790 0.095 Uiso 1 1 calc R . . C64 C 0.9350(7) 0.6343(5) -0.0064(4) 0.089(3) Uani 1 1 d . . . H64A H 0.9700 0.5858 -0.0138 0.107 Uiso 1 1 calc R . . H64B H 0.9850 0.6663 -0.0036 0.107 Uiso 1 1 calc R . . H64C H 0.8878 0.6635 -0.0374 0.107 Uiso 1 1 calc R . . C65 C 0.6865(7) 0.3064(5) 0.2615(4) 0.075(3) Uani 1 1 d . . . H65A H 0.7321 0.2948 0.2938 0.090 Uiso 1 1 calc R . . H65B H 0.6721 0.2575 0.2570 0.090 Uiso 1 1 calc R . . H65C H 0.6231 0.3393 0.2681 0.090 Uiso 1 1 calc R . . C66 C 0.6666(6) 0.3831(5) 0.1327(3) 0.064(2) Uani 1 1 d . . . H66A H 0.7018 0.4101 0.0991 0.077 Uiso 1 1 calc R . . H66B H 0.6032 0.4170 0.1378 0.077 Uiso 1 1 calc R . . H66C H 0.6515 0.3346 0.1277 0.077 Uiso 1 1 calc R . . C67 C 0.8711(6) 0.2959(4) 0.1852(3) 0.055(2) Uani 1 1 d . . . C68 C 0.9433(7) 0.2743(6) 0.2367(4) 0.098(3) Uani 1 1 d . . . H68A H 1.0062 0.2413 0.2295 0.117 Uiso 1 1 calc R . . H68B H 0.9104 0.2457 0.2705 0.117 Uiso 1 1 calc R . . H68C H 0.9591 0.3222 0.2425 0.117 Uiso 1 1 calc R . . C69 C 0.8466(7) 0.2238(5) 0.1720(5) 0.093(3) Uani 1 1 d . . . H69A H 0.9098 0.1900 0.1663 0.112 Uiso 1 1 calc R . . H69B H 0.8051 0.2403 0.1377 0.112 Uiso 1 1 calc R . . H69C H 0.8091 0.1948 0.2037 0.112 Uiso 1 1 calc R . . C70 C 0.9246(7) 0.3383(5) 0.1346(4) 0.095(3) Uani 1 1 d . . . H70A H 0.9882 0.3048 0.1291 0.114 Uiso 1 1 calc R . . H70B H 0.9392 0.3865 0.1403 0.114 Uiso 1 1 calc R . . H70C H 0.8814 0.3512 0.1012 0.114 Uiso 1 1 calc R . . C71 C 1.0593(5) 0.3374(4) 0.3632(3) 0.046(2) Uani 1 1 d . . . H71A H 1.0359 0.3390 0.3259 0.056 Uiso 1 1 calc R . . H71B H 1.1040 0.2872 0.3795 0.056 Uiso 1 1 calc R . . H71C H 1.0966 0.3803 0.3595 0.056 Uiso 1 1 calc R . . C72 C 0.8693(5) 0.2732(4) 0.4133(3) 0.056(2) Uani 1 1 d . . . H72A H 0.8472 0.2775 0.3751 0.067 Uiso 1 1 calc R . . H72B H 0.8097 0.2819 0.4368 0.067 Uiso 1 1 calc R . . H72C H 0.9085 0.2208 0.4298 0.067 Uiso 1 1 calc R . . C73 C 0.9959(6) 0.3433(4) 0.4812(3) 0.052(2) Uani 1 1 d . . . C74 C 1.0584(7) 0.4088(5) 0.4750(4) 0.076(3) Uani 1 1 d . . . H74A H 1.0824 0.4068 0.5123 0.091 Uiso 1 1 calc R . . H74B H 1.0158 0.4598 0.4585 0.091 Uiso 1 1 calc R . . H74C H 1.1167 0.4014 0.4504 0.091 Uiso 1 1 calc R . . C75 C 0.9054(7) 0.3547(5) 0.5197(3) 0.086(3) Uani 1 1 d . . . H75A H 0.9296 0.3530 0.5568 0.103 Uiso 1 1 calc R . . H75B H 0.8660 0.3130 0.5238 0.103 Uiso 1 1 calc R . . H75C H 0.8625 0.4056 0.5031 0.103 Uiso 1 1 calc R . . C76 C 1.0634(6) 0.2629(4) 0.5091(3) 0.058(2) Uani 1 1 d . . . H76A H 1.0867 0.2625 0.5462 0.069 Uiso 1 1 calc R . . H76B H 1.1222 0.2545 0.4850 0.069 Uiso 1 1 calc R . . H76C H 1.0239 0.2211 0.5138 0.069 Uiso 1 1 calc R . . C77 C 1.0272(5) 0.7732(4) 0.3182(3) 0.0488(19) Uani 1 1 d . . . H77A H 1.0637 0.7384 0.3520 0.059 Uiso 1 1 calc R . . H77B H 0.9830 0.8168 0.3281 0.059 Uiso 1 1 calc R . . H77C H 1.0761 0.7936 0.2895 0.059 Uiso 1 1 calc R . . C78 C 0.8808(5) 0.7835(4) 0.2252(3) 0.050(2) Uani 1 1 d . . . H78A H 0.8402 0.7542 0.2100 0.060 Uiso 1 1 calc R . . H78B H 0.9301 0.8038 0.1967 0.060 Uiso 1 1 calc R . . H78C H 0.8362 0.8272 0.2347 0.060 Uiso 1 1 calc R . . C79 C 1.0289(4) 0.6300(4) 0.2761(3) 0.0377(17) Uani 1 1 d . . . C80 C 1.1230(5) 0.6563(5) 0.2426(3) 0.063(2) Uani 1 1 d . . . H80A H 1.1667 0.6111 0.2345 0.075 Uiso 1 1 calc R . . H80B H 1.1609 0.6785 0.2651 0.075 Uiso 1 1 calc R . . H80C H 1.1012 0.6960 0.2071 0.075 Uiso 1 1 calc R . . C81 C 0.9682(5) 0.5973(4) 0.2391(3) 0.055(2) Uani 1 1 d . . . H81A H 1.0101 0.5510 0.2316 0.066 Uiso 1 1 calc R . . H81B H 0.9497 0.6374 0.2033 0.066 Uiso 1 1 calc R . . H81C H 0.9065 0.5829 0.2591 0.066 Uiso 1 1 calc R . . C82 C 1.0606(5) 0.5670(4) 0.3305(3) 0.050(2) Uani 1 1 d . . . H82A H 1.1024 0.5215 0.3218 0.060 Uiso 1 1 calc R . . H82B H 1.0002 0.5514 0.3513 0.060 Uiso 1 1 calc R . . H82C H 1.0999 0.5872 0.3537 0.060 Uiso 1 1 calc R . . C83 C 0.7912(7) 0.9433(6) 0.3950(5) 0.100(4) Uani 1 1 d . . . H83A H 0.8276 0.9557 0.3591 0.120 Uiso 1 1 calc R . . H83B H 0.8156 0.8887 0.4163 0.120 Uiso 1 1 calc R . . H83C H 0.8032 0.9780 0.4171 0.120 Uiso 1 1 calc R . . C84 C 0.5821(9) 0.9321(6) 0.4521(4) 0.101(4) Uani 1 1 d . . . H84A H 0.5089 0.9380 0.4469 0.121 Uiso 1 1 calc R . . H84B H 0.5953 0.9670 0.4737 0.121 Uiso 1 1 calc R . . H84C H 0.6092 0.8778 0.4728 0.121 Uiso 1 1 calc R . . C85 C 0.5920(7) 1.0577(5) 0.3429(5) 0.085(3) Uani 1 1 d . . . C86 C 0.6633(10) 1.0828(7) 0.2881(4) 0.141(5) Uani 1 1 d . . . H86A H 0.6371 1.1367 0.2662 0.169 Uiso 1 1 calc R . . H86B H 0.6632 1.0477 0.2645 0.169 Uiso 1 1 calc R . . H86C H 0.7327 1.0792 0.3005 0.169 Uiso 1 1 calc R . . C87 C 0.4890(7) 1.0598(5) 0.3217(4) 0.087(3) Uani 1 1 d . . . H87A H 0.4587 1.1139 0.3025 0.105 Uiso 1 1 calc R . . H87B H 0.4462 1.0385 0.3536 0.105 Uiso 1 1 calc R . . H87C H 0.4946 1.0282 0.2952 0.105 Uiso 1 1 calc R . . C88 C 0.5993(12) 1.1161(5) 0.3731(4) 0.141(6) Uani 1 1 d . . . H88A H 0.5666 1.1681 0.3506 0.169 Uiso 1 1 calc R . . H88B H 0.6708 1.1167 0.3790 0.169 Uiso 1 1 calc R . . H88C H 0.5653 1.1023 0.4098 0.169 Uiso 1 1 calc R . . C89 C 0.0990(6) 0.8994(5) 0.4013(3) 0.059(2) Uani 1 1 d . . . H89A H 0.0757 0.9223 0.3621 0.070 Uiso 1 1 calc R . . H89B H 0.0423 0.9068 0.4269 0.070 Uiso 1 1 calc R . . H89C H 0.1247 0.8433 0.4079 0.070 Uiso 1 1 calc R . . C90 C 0.2477(6) 0.9060(4) 0.4889(3) 0.050(2) Uani 1 1 d . . . H90A H 0.3021 0.9321 0.4951 0.060 Uiso 1 1 calc R . . H90B H 0.2736 0.8499 0.4960 0.060 Uiso 1 1 calc R . . H90C H 0.1915 0.9138 0.5148 0.060 Uiso 1 1 calc R . . C91 C 0.1567(5) 1.0576(3) 0.3989(3) 0.0382(17) Uani 1 1 d . . . C92 C 0.2397(7) 1.0928(4) 0.4162(4) 0.071(3) Uani 1 1 d . . . H92A H 0.2173 1.1494 0.4089 0.086 Uiso 1 1 calc R . . H92B H 0.3012 1.0828 0.3944 0.086 Uiso 1 1 calc R . . H92C H 0.2542 1.0691 0.4566 0.086 Uiso 1 1 calc R . . C93 C 0.1298(7) 1.0970(4) 0.3366(3) 0.073(3) Uani 1 1 d . . . H93A H 0.1064 1.1532 0.3309 0.087 Uiso 1 1 calc R . . H93B H 0.0759 1.0742 0.3258 0.087 Uiso 1 1 calc R . . H93C H 0.1899 1.0890 0.3133 0.087 Uiso 1 1 calc R . . C94 C 0.0663(6) 1.0710(5) 0.4349(4) 0.078(3) Uani 1 1 d . . . H94A H 0.0420 1.1274 0.4276 0.093 Uiso 1 1 calc R . . H94B H 0.0852 1.0481 0.4748 0.093 Uiso 1 1 calc R . . H94C H 0.0125 1.0464 0.4259 0.093 Uiso 1 1 calc R . . C95 C 0.0006(5) 0.9964(4) 0.2211(3) 0.048(2) Uani 1 1 d . . . H95A H -0.0197 0.9473 0.2207 0.058 Uiso 1 1 calc R . . H95B H -0.0569 1.0395 0.2095 0.058 Uiso 1 1 calc R . . H95C H 0.0221 0.9924 0.2593 0.058 Uiso 1 1 calc R . . C96 C 0.1471(5) 1.1082(4) 0.1712(3) 0.0442(19) Uani 1 1 d . . . H96A H 0.2026 1.1174 0.1441 0.053 Uiso 1 1 calc R . . H96B H 0.1705 1.1044 0.2090 0.053 Uiso 1 1 calc R . . H96C H 0.0899 1.1517 0.1600 0.053 Uiso 1 1 calc R . . C97 C 0.0670(5) 1.0187(4) 0.1003(3) 0.0382(17) Uani 1 1 d . . . C98 C 0.0288(6) 0.9415(4) 0.1029(3) 0.050(2) Uani 1 1 d . . . H98A H 0.0080 0.9432 0.0650 0.060 Uiso 1 1 calc R . . H98B H -0.0292 0.9361 0.1286 0.060 Uiso 1 1 calc R . . H98C H 0.0835 0.8968 0.1166 0.060 Uiso 1 1 calc R . . C99 C 0.1563(5) 1.0291(5) 0.0596(3) 0.056(2) Uani 1 1 d . . . H99A H 0.1353 1.0303 0.0219 0.067 Uiso 1 1 calc R . . H99B H 0.2124 0.9853 0.0730 0.067 Uiso 1 1 calc R . . H99C H 0.1786 1.0783 0.0578 0.067 Uiso 1 1 calc R . . C100 C -0.0194(5) 1.0895(4) 0.0764(3) 0.046(2) Uani 1 1 d . . . H10B H -0.0388 1.0894 0.0387 0.056 Uiso 1 1 calc R . . H10C H 0.0046 1.1383 0.0738 0.056 Uiso 1 1 calc R . . H10D H -0.0782 1.0853 0.1015 0.056 Uiso 1 1 calc R . . OW1 O 0.5421(8) 0.5200(7) -0.0089(5) 0.078(3) Uiso 0.50 1 d P . 1 OW2 O 0.5044(10) 0.6381(8) -0.0187(6) 0.095(4) Uiso 0.50 1 d P 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 0.0563(12) 0.0245(8) 0.0375(10) -0.0067(7) 0.0077(9) -0.0090(8) Si2 0.0456(11) 0.0489(11) 0.0426(11) -0.0168(9) 0.0181(9) -0.0077(9) Si3 0.0588(12) 0.0343(9) 0.0530(12) -0.0213(9) 0.0117(10) -0.0054(9) Si4 0.0300(9) 0.0181(7) 0.0465(11) -0.0065(7) 0.0038(8) 0.0069(7) Si5 0.0301(9) 0.0310(8) 0.0351(10) -0.0070(7) 0.0058(7) -0.0106(7) Si6 0.1015(18) 0.0268(9) 0.0639(14) -0.0122(9) -0.0162(13) -0.0140(11) Si7 0.0379(10) 0.0267(8) 0.0326(9) -0.0133(7) 0.0064(8) 0.0006(7) Si8 0.0322(9) 0.0249(8) 0.0320(9) -0.0071(7) -0.0017(7) 0.0033(7) Si9 0.118(3) 0.116(3) 0.240(5) -0.032(3) -0.035(3) -0.062(2) O1 0.041(2) 0.0169(18) 0.038(2) -0.0067(17) 0.0058(19) -0.0047(17) O2 0.036(2) 0.028(2) 0.038(2) -0.0107(18) 0.0182(18) 0.0013(18) O3 0.037(2) 0.0238(19) 0.038(2) -0.0190(17) 0.0059(18) 0.0053(17) O4 0.031(2) 0.0191(18) 0.035(2) -0.0094(17) -0.0033(18) 0.0057(16) O5 0.026(2) 0.0236(19) 0.036(2) -0.0075(17) 0.0095(17) -0.0031(16) O6 0.040(2) 0.0118(17) 0.037(2) -0.0058(16) -0.0001(19) -0.0027(16) O7 0.028(2) 0.033(2) 0.032(2) -0.0188(17) -0.0007(17) 0.0075(17) O8 0.038(2) 0.030(2) 0.025(2) -0.0141(17) -0.0073(18) 0.0099(18) O9 0.087(4) 0.044(3) 0.162(6) -0.023(4) -0.017(4) -0.030(3) C1 0.031(3) 0.020(3) 0.019(3) -0.011(2) 0.003(2) 0.000(2) C2 0.035(3) 0.024(3) 0.027(3) -0.012(2) 0.004(3) -0.007(2) C3 0.030(3) 0.024(3) 0.036(3) -0.003(3) 0.013(3) -0.005(2) C4 0.036(3) 0.025(3) 0.033(3) -0.010(3) 0.007(3) 0.000(3) C5 0.033(3) 0.016(2) 0.029(3) -0.007(2) 0.006(3) 0.001(2) C6 0.033(3) 0.025(3) 0.017(3) -0.007(2) 0.005(2) -0.010(2) C7 0.031(3) 0.022(3) 0.039(3) -0.016(2) 0.012(3) -0.002(2) C8 0.025(3) 0.025(3) 0.021(3) -0.011(2) 0.003(2) -0.002(2) C9 0.030(3) 0.030(3) 0.025(3) -0.015(2) 0.009(2) -0.007(2) C10 0.031(3) 0.019(3) 0.043(4) -0.013(3) 0.010(3) 0.002(2) C11 0.030(3) 0.021(3) 0.039(4) -0.006(3) 0.007(3) -0.003(2) C12 0.024(3) 0.016(2) 0.025(3) -0.006(2) 0.002(2) -0.005(2) C13 0.022(3) 0.012(2) 0.033(3) -0.004(2) 0.003(2) 0.000(2) C14 0.017(3) 0.024(3) 0.028(3) -0.009(2) 0.002(2) 0.003(2) C15 0.029(3) 0.018(2) 0.019(3) -0.008(2) -0.001(2) -0.001(2) C16 0.025(3) 0.020(3) 0.028(3) -0.006(2) -0.005(2) 0.003(2) C17 0.035(3) 0.015(2) 0.033(3) -0.006(2) 0.005(3) -0.009(2) C18 0.028(3) 0.019(3) 0.019(3) -0.004(2) -0.005(2) 0.001(2) C19 0.032(3) 0.017(2) 0.018(3) -0.006(2) -0.003(2) 0.000(2) C20 0.022(3) 0.023(3) 0.027(3) -0.010(2) -0.002(2) -0.002(2) C21 0.029(3) 0.021(3) 0.024(3) -0.007(2) 0.004(2) 0.004(2) C22 0.026(3) 0.020(3) 0.024(3) -0.007(2) -0.003(2) -0.001(2) C23 0.031(3) 0.024(3) 0.024(3) -0.008(2) 0.002(3) 0.000(2) C24 0.026(3) 0.020(3) 0.038(4) -0.007(3) -0.003(3) 0.004(2) C25 0.030(3) 0.023(3) 0.032(3) -0.012(2) -0.002(3) 0.000(2) C26 0.030(3) 0.015(2) 0.029(3) -0.006(2) 0.005(3) -0.004(2) C27 0.026(3) 0.017(2) 0.029(3) -0.008(2) 0.003(2) -0.001(2) C28 0.031(3) 0.016(2) 0.025(3) -0.006(2) 0.006(2) -0.002(2) C29 0.047(4) 0.016(3) 0.046(4) -0.002(3) 0.001(3) -0.004(3) C30 0.056(4) 0.033(3) 0.065(5) -0.010(3) -0.026(4) -0.001(3) C31 0.068(6) 0.049(4) 0.132(8) -0.035(5) -0.030(5) -0.005(4) C38 0.024(3) 0.018(3) 0.030(3) -0.001(2) -0.001(2) 0.001(2) C39 0.035(3) 0.028(3) 0.037(3) -0.016(3) 0.002(3) 0.001(3) C40 0.040(4) 0.035(3) 0.036(4) -0.007(3) 0.001(3) -0.005(3) C41 0.043(4) 0.056(4) 0.038(4) -0.007(3) 0.002(3) 0.003(3) C42 0.082(6) 0.079(6) 0.034(4) -0.014(4) 0.013(4) -0.023(5) C43 0.031(3) 0.023(3) 0.031(3) -0.003(2) 0.010(3) 0.007(2) C44 0.041(4) 0.028(3) 0.033(4) -0.008(3) 0.001(3) 0.003(3) C45 0.039(4) 0.032(3) 0.039(4) -0.003(3) 0.009(3) 0.001(3) C46 0.067(5) 0.045(4) 0.032(4) -0.017(3) 0.010(3) -0.009(3) C47 0.077(5) 0.065(5) 0.030(4) -0.005(4) -0.002(4) -0.020(4) C48 0.023(3) 0.028(3) 0.037(3) -0.018(2) 0.000(3) 0.000(2) C49 0.038(4) 0.030(3) 0.036(4) -0.009(3) 0.002(3) -0.004(3) C50 0.045(4) 0.051(4) 0.042(4) -0.025(3) -0.007(3) -0.001(3) C51 0.150(8) 0.081(6) 0.051(5) -0.031(4) -0.004(5) -0.054(6) C52 1.62(11) 0.094(11) 0.034(7) -0.024(7) -0.04(2) 0.18(3) C53 0.201(11) 0.044(5) 0.056(6) 0.005(4) -0.037(7) -0.035(6) C54 0.105(6) 0.049(4) 0.207(10) -0.068(5) 0.103(6) -0.033(4) C55 0.074(5) 0.039(4) 0.052(5) -0.011(3) 0.019(4) -0.021(4) C56 0.106(6) 0.094(6) 0.142(8) -0.066(6) 0.092(6) -0.052(5) C57 0.148(9) 0.085(7) 0.088(8) 0.034(6) -0.023(7) -0.051(7) C58 0.143(8) 0.066(5) 0.099(7) -0.039(5) 0.052(6) -0.068(5) C59 0.064(5) 0.042(4) 0.042(4) -0.004(3) 0.014(4) -0.006(3) C60 0.089(6) 0.064(5) 0.036(4) -0.020(4) -0.003(4) 0.002(4) C61 0.064(5) 0.046(4) 0.048(4) -0.016(3) 0.021(4) -0.003(4) C62 0.065(5) 0.050(5) 0.080(6) -0.014(4) 0.009(4) 0.021(4) C63 0.091(7) 0.077(6) 0.077(6) -0.041(5) 0.024(5) -0.009(5) C64 0.117(7) 0.075(6) 0.063(5) -0.019(5) 0.045(5) 0.005(5) C65 0.096(6) 0.064(5) 0.081(6) -0.040(4) 0.035(5) -0.032(4) C66 0.067(5) 0.067(5) 0.066(5) -0.031(4) -0.008(4) -0.007(4) C67 0.070(5) 0.029(3) 0.062(5) -0.020(3) 0.018(4) 0.005(3) C68 0.089(6) 0.115(7) 0.075(6) -0.053(5) -0.028(5) 0.064(6) C69 0.091(7) 0.047(4) 0.154(9) -0.059(5) 0.016(6) 0.002(5) C70 0.102(6) 0.057(5) 0.103(7) -0.015(5) 0.062(5) 0.016(5) C71 0.023(3) 0.046(4) 0.062(5) -0.014(3) 0.000(3) 0.012(3) C72 0.050(4) 0.031(4) 0.081(6) -0.012(4) 0.002(4) 0.003(3) C73 0.057(5) 0.040(4) 0.049(4) -0.005(3) 0.001(4) 0.006(3) C74 0.108(7) 0.059(5) 0.060(5) -0.001(4) -0.032(5) -0.032(5) C75 0.093(6) 0.089(6) 0.041(5) -0.006(4) 0.013(4) 0.047(5) C76 0.061(5) 0.040(4) 0.054(5) 0.000(4) -0.005(4) 0.016(4) C77 0.056(4) 0.045(4) 0.051(4) -0.015(3) 0.007(3) -0.022(3) C78 0.054(4) 0.042(4) 0.051(5) -0.006(3) 0.006(4) -0.012(3) C79 0.028(3) 0.038(3) 0.048(4) -0.014(3) 0.014(3) -0.011(3) C80 0.046(4) 0.072(5) 0.081(5) -0.034(4) 0.039(4) -0.026(4) C81 0.053(4) 0.054(4) 0.065(5) -0.026(4) 0.021(4) -0.019(3) C82 0.037(4) 0.041(4) 0.060(5) -0.008(3) 0.006(3) 0.011(3) C83 0.085(7) 0.070(6) 0.150(9) -0.043(6) -0.048(6) 0.005(5) C84 0.179(10) 0.082(6) 0.057(6) -0.021(5) 0.007(6) -0.059(7) C85 0.075(6) 0.035(4) 0.144(9) -0.021(5) -0.020(6) -0.009(4) C86 0.255(13) 0.106(8) 0.072(7) 0.016(6) -0.001(8) -0.121(8) C87 0.075(6) 0.051(5) 0.124(8) -0.022(5) -0.019(6) 0.019(5) C88 0.314(17) 0.039(5) 0.077(7) -0.026(5) -0.019(9) -0.029(8) C89 0.059(5) 0.062(5) 0.060(5) -0.021(4) 0.017(4) -0.026(4) C90 0.079(5) 0.035(3) 0.034(4) -0.013(3) 0.005(4) -0.002(3) C91 0.040(4) 0.028(3) 0.047(4) -0.020(3) -0.002(3) 0.007(3) C92 0.087(6) 0.030(4) 0.093(6) -0.021(4) 0.014(5) 0.002(4) C93 0.128(8) 0.028(4) 0.052(5) -0.012(3) -0.024(5) 0.020(4) C94 0.080(6) 0.058(5) 0.086(6) -0.031(4) 0.026(5) 0.021(4) C95 0.046(4) 0.046(4) 0.043(4) -0.006(3) 0.010(3) 0.004(3) C96 0.049(4) 0.033(3) 0.049(4) -0.013(3) -0.004(3) -0.004(3) C97 0.046(4) 0.035(3) 0.031(3) -0.010(3) 0.000(3) 0.001(3) C98 0.067(5) 0.043(4) 0.041(4) -0.017(3) -0.015(4) 0.002(4) C99 0.057(5) 0.068(5) 0.030(4) -0.009(4) 0.006(3) 0.007(4) C100 0.047(4) 0.042(4) 0.037(4) 0.001(3) -0.011(3) 0.007(3) _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 O1 1.666(4) . ? Si1 C55 1.849(7) . ? Si1 C54 1.855(8) . ? Si1 C53 1.863(9) . ? Si2 O2 1.658(4) . ? Si2 C59 1.841(8) . ? Si2 C61 1.848(7) . ? Si2 C60 1.920(8) . ? Si3 O3 1.636(4) . ? Si3 C66 1.854(8) . ? Si3 C65 1.877(8) . ? Si3 C67 1.881(7) . ? Si4 O4 1.668(4) . ? Si4 C71 1.838(6) . ? Si4 C72 1.859(8) . ? Si4 C73 1.876(8) . ? Si5 O5 1.646(4) . ? Si5 C79 1.851(6) . ? Si5 C78 1.863(7) . ? Si5 C77 1.866(7) . ? Si6 O6 1.641(5) . ? Si6 C85 1.807(8) . ? Si6 C84 1.902(10) . ? Si6 C83 1.953(9) . ? Si7 O7 1.646(4) . ? Si7 C89 1.856(8) . ? Si7 C90 1.865(7) . ? Si7 C91 1.895(6) . ? Si8 O8 1.679(4) . ? Si8 C95 1.829(7) . ? Si8 C97 1.851(7) . ? Si8 C96 1.865(7) . ? Si9 O9 1.665(7) . ? Si9 C34 1.737(5) . ? Si9 C32 1.870(11) . ? Si9 C33 1.962(11) . ? O1 C2 1.374(6) . ? O2 C4 1.369(7) . ? O3 C9 1.399(7) . ? O4 C11 1.385(7) . ? O5 C16 1.370(6) . ? O6 C18 1.400(6) . ? O7 C23 1.373(7) . ? O8 C25 1.364(7) . ? O9 C31 1.425(9) . ? C1 C2 1.397(8) . ? C1 C6 1.406(7) . ? C1 C28 1.494(7) . ? C2 C3 1.386(8) . ? C3 C4 1.380(8) . ? C4 C5 1.391(8) . ? C5 C6 1.382(7) . ? C5 C7 1.544(7) . ? C7 C8 1.523(8) . ? C7 C29 1.544(8) . ? C8 C13 1.386(8) . ? C8 C9 1.392(7) . ? C9 C10 1.367(8) . ? C10 C11 1.380(9) . ? C11 C12 1.407(7) . ? C12 C13 1.393(7) . ? C12 C14 1.502(8) . ? C14 C15 1.532(7) . ? C14 C38 1.536(7) . ? C15 C20 1.373(7) . ? C15 C16 1.397(8) . ? C16 C17 1.385(7) . ? C17 C18 1.368(8) . ? C18 C19 1.374(8) . ? C19 C20 1.400(7) . ? C19 C21 1.523(7) . ? C21 C43 1.526(8) . ? C21 C22 1.541(8) . ? C22 C27 1.395(8) . ? C22 C23 1.394(7) . ? C23 C24 1.386(8) . ? C24 C25 1.368(8) . ? C25 C26 1.413(7) . ? C26 C27 1.398(8) . ? C26 C28 1.527(8) . ? C28 C48 1.553(8) . ? C29 C30 1.515(9) . ? C30 C31 1.493(11) . ? C34 C37 1.3971 . ? C34 C35 1.4866 . ? C34 C36 1.5987 . ? C38 C39 1.515(8) . ? C39 C40 1.530(8) . ? C40 C41 1.506(9) . ? C41 C42 1.536(10) . ? C43 C44 1.541(9) . ? C44 C45 1.516(8) . ? C45 C46 1.538(9) . ? C46 C47 1.550(9) . ? C48 C49 1.515(8) . ? C49 C50 1.505(9) . ? C50 C51 1.461(10) . ? C51 C52 1.07(2) . ? C55 C58 1.485(11) . ? C55 C56 1.534(11) . ? C55 C57 1.555(12) . ? C61 C62 1.524(11) . ? C61 C64 1.527(10) . ? C61 C63 1.558(12) . ? C67 C70 1.492(11) . ? C67 C69 1.529(11) . ? C67 C68 1.552(11) . ? C73 C75 1.525(10) . ? C73 C74 1.543(11) . ? C73 C76 1.556(9) . ? C79 C82 1.513(9) . ? C79 C80 1.547(9) . ? C79 C81 1.555(10) . ? C85 C88 1.480(13) . ? C85 C87 1.492(13) . ? C85 C86 1.621(15) . ? C91 C94 1.492(10) . ? C91 C92 1.517(11) . ? C91 C93 1.529(10) . ? C97 C99 1.529(9) . ? C97 C98 1.559(9) . ? C97 C100 1.558(9) . ? OW1 OW1 1.43(2) 2_665 ? 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 O1 Si1 C55 109.5(3) . . ? O1 Si1 C54 106.6(4) . . ? C55 Si1 C54 109.2(4) . . ? O1 Si1 C53 107.6(3) . . ? C55 Si1 C53 112.7(4) . . ? C54 Si1 C53 111.0(5) . . ? O2 Si2 C59 109.7(3) . . ? O2 Si2 C61 104.6(3) . . ? C59 Si2 C61 111.3(3) . . ? O2 Si2 C60 111.1(3) . . ? C59 Si2 C60 109.9(4) . . ? C61 Si2 C60 110.1(4) . . ? O3 Si3 C66 107.0(3) . . ? O3 Si3 C65 110.0(3) . . ? C66 Si3 C65 111.8(4) . . ? O3 Si3 C67 110.3(3) . . ? C66 Si3 C67 109.5(4) . . ? C65 Si3 C67 108.3(3) . . ? O4 Si4 C71 110.3(3) . . ? O4 Si4 C72 108.8(3) . . ? C71 Si4 C72 111.4(3) . . ? O4 Si4 C73 104.8(3) . . ? C71 Si4 C73 108.9(3) . . ? C72 Si4 C73 112.4(4) . . ? O5 Si5 C79 103.9(2) . . ? O5 Si5 C78 112.0(3) . . ? C79 Si5 C78 112.0(3) . . ? O5 Si5 C77 108.6(3) . . ? C79 Si5 C77 110.7(3) . . ? C78 Si5 C77 109.4(3) . . ? O6 Si6 C85 105.8(4) . . ? O6 Si6 C84 110.0(4) . . ? C85 Si6 C84 108.2(5) . . ? O6 Si6 C83 113.0(4) . . ? C85 Si6 C83 113.4(4) . . ? C84 Si6 C83 106.5(5) . . ? O7 Si7 C89 110.5(3) . . ? O7 Si7 C90 104.9(3) . . ? C89 Si7 C90 110.6(3) . . ? O7 Si7 C91 109.7(3) . . ? C89 Si7 C91 110.8(3) . . ? C90 Si7 C91 110.2(3) . . ? O8 Si8 C95 110.4(3) . . ? O8 Si8 C97 105.3(2) . . ? C95 Si8 C97 109.5(3) . . ? O8 Si8 C96 110.0(3) . . ? C95 Si8 C96 111.0(3) . . ? C97 Si8 C96 110.5(3) . . ? O9 Si9 C34 108.5(4) . . ? O9 Si9 C32 112.9(5) . . ? C34 Si9 C32 117.2(4) . . ? O9 Si9 C33 106.8(5) . . ? C34 Si9 C33 109.0(4) . . ? C32 Si9 C33 101.8(5) . . ? C2 O1 Si1 126.6(4) . . ? C4 O2 Si2 126.9(4) . . ? C9 O3 Si3 132.7(4) . . ? C11 O4 Si4 131.1(4) . . ? C16 O5 Si5 129.9(3) . . ? C18 O6 Si6 128.1(4) . . ? C23 O7 Si7 132.0(4) . . ? C25 O8 Si8 133.7(4) . . ? C31 O9 Si9 120.3(6) . . ? C2 C1 C6 117.3(5) . . ? C2 C1 C28 119.9(5) . . ? C6 C1 C28 122.2(5) . . ? O1 C2 C3 119.3(5) . . ? O1 C2 C1 121.4(5) . . ? C3 C2 C1 119.2(5) . . ? C4 C3 C2 121.4(5) . . ? O2 C4 C3 121.3(5) . . ? O2 C4 C5 117.1(5) . . ? C3 C4 C5 121.5(5) . . ? C6 C5 C4 115.9(5) . . ? C6 C5 C7 122.9(5) . . ? C4 C5 C7 121.1(5) . . ? C5 C6 C1 124.4(5) . . ? C8 C7 C5 114.8(5) . . ? C8 C7 C29 110.0(5) . . ? C5 C7 C29 112.7(4) . . ? C13 C8 C9 115.0(5) . . ? C13 C8 C7 123.3(5) . . ? C9 C8 C7 121.6(5) . . ? C10 C9 C8 122.4(5) . . ? C10 C9 O3 120.8(5) . . ? C8 C9 O3 116.8(5) . . ? C9 C10 C11 121.4(5) . . ? C10 C11 O4 122.6(5) . . ? C10 C11 C12 119.0(5) . . ? O4 C11 C12 118.3(5) . . ? C13 C12 C11 117.2(5) . . ? C13 C12 C14 124.4(5) . . ? C11 C12 C14 118.3(5) . . ? C8 C13 C12 125.0(5) . . ? C12 C14 C15 113.2(4) . . ? C12 C14 C38 110.4(5) . . ? C15 C14 C38 114.3(4) . . ? C20 C15 C16 116.3(5) . . ? C20 C15 C14 123.6(5) . . ? C16 C15 C14 120.0(5) . . ? O5 C16 C17 120.6(5) . . ? O5 C16 C15 118.2(4) . . ? C17 C16 C15 121.1(5) . . ? C18 C17 C16 120.4(5) . . ? C17 C18 C19 120.8(5) . . ? C17 C18 O6 118.8(5) . . ? C19 C18 O6 120.3(5) . . ? C18 C19 C20 117.5(5) . . ? C18 C19 C21 120.5(5) . . ? C20 C19 C21 121.9(5) . . ? C15 C20 C19 123.8(5) . . ? C19 C21 C43 112.7(4) . . ? C19 C21 C22 114.6(4) . . ? C43 C21 C22 112.6(5) . . ? C27 C22 C23 115.9(5) . . ? C27 C22 C21 123.8(5) . . ? C23 C22 C21 120.3(5) . . ? O7 C23 C24 121.1(5) . . ? O7 C23 C22 116.7(5) . . ? C24 C23 C22 122.1(5) . . ? C25 C24 C23 121.1(5) . . ? O8 C25 C24 122.1(5) . . ? O8 C25 C26 118.4(5) . . ? C24 C25 C26 119.3(5) . . ? C27 C26 C25 118.0(5) . . ? C27 C26 C28 124.7(5) . . ? C25 C26 C28 117.3(5) . . ? C22 C27 C26 123.5(5) . . ? C1 C28 C26 113.9(5) . . ? C1 C28 C48 112.2(4) . . ? C26 C28 C48 113.3(4) . . ? C30 C29 C7 114.6(5) . . ? C31 C30 C29 113.1(7) . . ? O9 C31 C30 110.4(6) . . ? C37 C34 C35 105.2 . . ? C37 C34 C36 110.5 . . ? C35 C34 C36 111.2 . . ? C37 C34 Si9 108.92(18) . . ? C35 C34 Si9 111.25(13) . . ? C36 C34 Si9 109.68(16) . . ? C39 C38 C14 115.4(5) . . ? C38 C39 C40 113.9(5) . . ? C41 C40 C39 113.7(6) . . ? C40 C41 C42 114.2(7) . . ? C21 C43 C44 113.1(5) . . ? C45 C44 C43 114.4(5) . . ? C44 C45 C46 113.6(6) . . ? C45 C46 C47 112.5(6) . . ? C49 C48 C28 112.2(5) . . ? C50 C49 C48 115.2(5) . . ? C51 C50 C49 114.0(6) . . ? C52 C51 C50 129.6(13) . . ? C58 C55 C56 110.6(7) . . ? C58 C55 C57 107.0(7) . . ? C56 C55 C57 108.4(8) . . ? C58 C55 Si1 110.9(6) . . ? C56 C55 Si1 107.9(5) . . ? C57 C55 Si1 112.0(6) . . ? C62 C61 C64 110.6(7) . . ? C62 C61 C63 109.3(6) . . ? C64 C61 C63 108.7(7) . . ? C62 C61 Si2 109.7(5) . . ? C64 C61 Si2 109.0(5) . . ? C63 C61 Si2 109.5(5) . . ? C70 C67 C69 106.4(7) . . ? C70 C67 C68 107.7(8) . . ? C69 C67 C68 112.5(7) . . ? C70 C67 Si3 109.6(5) . . ? C69 C67 Si3 108.5(6) . . ? C68 C67 Si3 112.0(5) . . ? C75 C73 C74 109.5(7) . . ? C75 C73 C76 108.2(6) . . ? C74 C73 C76 109.0(6) . . ? C75 C73 Si4 109.4(6) . . ? C74 C73 Si4 109.3(5) . . ? C76 C73 Si4 111.5(5) . . ? C82 C79 C80 110.6(6) . . ? C82 C79 C81 109.3(6) . . ? C80 C79 C81 108.7(6) . . ? C82 C79 Si5 111.5(5) . . ? C80 C79 Si5 107.6(5) . . ? C81 C79 Si5 109.0(4) . . ? C88 C85 C87 115.8(9) . . ? C88 C85 C86 102.7(8) . . ? C87 C85 C86 107.3(9) . . ? C88 C85 Si6 114.6(8) . . ? C87 C85 Si6 109.4(6) . . ? C86 C85 Si6 106.2(7) . . ? C94 C91 C92 107.6(6) . . ? C94 C91 C93 110.0(6) . . ? C92 C91 C93 109.9(6) . . ? C94 C91 Si7 108.2(5) . . ? C92 C91 Si7 108.3(4) . . ? C93 C91 Si7 112.7(5) . . ? C99 C97 C98 110.3(6) . . ? C99 C97 C100 106.8(5) . . ? C98 C97 C100 109.0(6) . . ? C99 C97 Si8 110.0(5) . . ? C98 C97 Si8 109.2(4) . . ? C100 C97 Si8 111.4(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 C55 Si1 O1 C2 124.3(5) . . . . ? C54 Si1 O1 C2 -117.7(5) . . . . ? C53 Si1 O1 C2 1.5(6) . . . . ? C59 Si2 O2 C4 89.2(6) . . . . ? C61 Si2 O2 C4 -151.3(5) . . . . ? C60 Si2 O2 C4 -32.5(6) . . . . ? C66 Si3 O3 C9 131.1(5) . . . . ? C65 Si3 O3 C9 9.4(6) . . . . ? C67 Si3 O3 C9 -109.9(5) . . . . ? C71 Si4 O4 C11 69.8(6) . . . . ? C72 Si4 O4 C11 -52.7(6) . . . . ? C73 Si4 O4 C11 -173.2(5) . . . . ? C79 Si5 O5 C16 -150.6(5) . . . . ? C78 Si5 O5 C16 -29.5(6) . . . . ? C77 Si5 O5 C16 91.5(5) . . . . ? C85 Si6 O6 C18 178.1(5) . . . . ? C84 Si6 O6 C18 -65.3(6) . . . . ? C83 Si6 O6 C18 53.6(6) . . . . ? C89 Si7 O7 C23 15.3(6) . . . . ? C90 Si7 O7 C23 134.5(5) . . . . ? C91 Si7 O7 C23 -107.1(5) . . . . ? C95 Si8 O8 C25 -63.0(6) . . . . ? C97 Si8 O8 C25 179.0(5) . . . . ? C96 Si8 O8 C25 59.8(6) . . . . ? C34 Si9 O9 C31 157.5(7) . . . . ? C32 Si9 O9 C31 25.9(10) . . . . ? C33 Si9 O9 C31 -85.1(8) . . . . ? Si1 O1 C2 C3 -85.4(6) . . . . ? Si1 O1 C2 C1 98.7(6) . . . . ? C6 C1 C2 O1 177.3(5) . . . . ? C28 C1 C2 O1 6.5(8) . . . . ? C6 C1 C2 C3 1.4(8) . . . . ? C28 C1 C2 C3 -169.4(5) . . . . ? O1 C2 C3 C4 -172.7(6) . . . . ? C1 C2 C3 C4 3.2(9) . . . . ? Si2 O2 C4 C3 -33.0(9) . . . . ? Si2 O2 C4 C5 147.8(5) . . . . ? C2 C3 C4 O2 175.4(6) . . . . ? C2 C3 C4 C5 -5.5(10) . . . . ? O2 C4 C5 C6 -178.1(5) . . . . ? C3 C4 C5 C6 2.7(9) . . . . ? O2 C4 C5 C7 -2.1(9) . . . . ? C3 C4 C5 C7 178.7(6) . . . . ? C4 C5 C6 C1 2.2(9) . . . . ? C7 C5 C6 C1 -173.8(5) . . . . ? C2 C1 C6 C5 -4.2(9) . . . . ? C28 C1 C6 C5 166.4(6) . . . . ? C6 C5 C7 C8 -99.5(7) . . . . ? C4 C5 C7 C8 84.8(7) . . . . ? C6 C5 C7 C29 27.5(8) . . . . ? C4 C5 C7 C29 -148.2(6) . . . . ? C5 C7 C8 C13 34.3(7) . . . . ? C29 C7 C8 C13 -94.0(6) . . . . ? C5 C7 C8 C9 -148.9(5) . . . . ? C29 C7 C8 C9 82.7(6) . . . . ? C13 C8 C9 C10 0.3(8) . . . . ? C7 C8 C9 C10 -176.7(5) . . . . ? C13 C8 C9 O3 -178.1(5) . . . . ? C7 C8 C9 O3 4.9(8) . . . . ? Si3 O3 C9 C10 62.7(7) . . . . ? Si3 O3 C9 C8 -118.8(5) . . . . ? C8 C9 C10 C11 1.2(9) . . . . ? O3 C9 C10 C11 179.5(5) . . . . ? C9 C10 C11 O4 -178.9(5) . . . . ? C9 C10 C11 C12 -1.7(9) . . . . ? Si4 O4 C11 C10 -15.5(8) . . . . ? Si4 O4 C11 C12 167.3(4) . . . . ? C10 C11 C12 C13 0.8(8) . . . . ? O4 C11 C12 C13 178.1(5) . . . . ? C10 C11 C12 C14 177.3(5) . . . . ? O4 C11 C12 C14 -5.4(8) . . . . ? C9 C8 C13 C12 -1.3(8) . . . . ? C7 C8 C13 C12 175.7(5) . . . . ? C11 C12 C13 C8 0.8(8) . . . . ? C14 C12 C13 C8 -175.5(5) . . . . ? C13 C12 C14 C15 -27.7(7) . . . . ? C11 C12 C14 C15 156.1(5) . . . . ? C13 C12 C14 C38 102.0(6) . . . . ? C11 C12 C14 C38 -74.3(6) . . . . ? C12 C14 C15 C20 101.6(6) . . . . ? C38 C14 C15 C20 -26.1(8) . . . . ? C12 C14 C15 C16 -81.0(7) . . . . ? C38 C14 C15 C16 151.4(5) . . . . ? Si5 O5 C16 C17 -33.1(8) . . . . ? Si5 O5 C16 C15 146.6(4) . . . . ? C20 C15 C16 O5 -177.0(5) . . . . ? C14 C15 C16 O5 5.4(8) . . . . ? C20 C15 C16 C17 2.7(8) . . . . ? C14 C15 C16 C17 -174.9(5) . . . . ? O5 C16 C17 C18 179.5(5) . . . . ? C15 C16 C17 C18 -0.1(9) . . . . ? C16 C17 C18 C19 -3.2(9) . . . . ? C16 C17 C18 O6 179.9(5) . . . . ? Si6 O6 C18 C17 -76.2(6) . . . . ? Si6 O6 C18 C19 107.0(6) . . . . ? C17 C18 C19 C20 3.7(8) . . . . ? O6 C18 C19 C20 -179.5(5) . . . . ? C17 C18 C19 C21 -179.3(5) . . . . ? O6 C18 C19 C21 -2.4(8) . . . . ? C16 C15 C20 C19 -2.1(8) . . . . ? C14 C15 C20 C19 175.4(5) . . . . ? C18 C19 C20 C15 -1.0(8) . . . . ? C21 C19 C20 C15 -178.0(5) . . . . ? C18 C19 C21 C43 -147.6(5) . . . . ? C20 C19 C21 C43 29.3(8) . . . . ? C18 C19 C21 C22 81.9(7) . . . . ? C20 C19 C21 C22 -101.2(6) . . . . ? C19 C21 C22 C27 26.7(8) . . . . ? C43 C21 C22 C27 -103.9(6) . . . . ? C19 C21 C22 C23 -155.6(5) . . . . ? C43 C21 C22 C23 73.8(7) . . . . ? Si7 O7 C23 C24 50.3(7) . . . . ? Si7 O7 C23 C22 -134.5(5) . . . . ? C27 C22 C23 O7 -175.7(5) . . . . ? C21 C22 C23 O7 6.4(8) . . . . ? C27 C22 C23 C24 -0.6(8) . . . . ? C21 C22 C23 C24 -178.5(5) . . . . ? O7 C23 C24 C25 176.3(5) . . . . ? C22 C23 C24 C25 1.4(9) . . . . ? Si8 O8 C25 C24 5.4(9) . . . . ? Si8 O8 C25 C26 -171.0(4) . . . . ? C23 C24 C25 O8 -179.1(5) . . . . ? C23 C24 C25 C26 -2.7(9) . . . . ? O8 C25 C26 C27 179.8(5) . . . . ? C24 C25 C26 C27 3.2(8) . . . . ? O8 C25 C26 C28 1.3(8) . . . . ? C24 C25 C26 C28 -175.3(5) . . . . ? C23 C22 C27 C26 1.3(8) . . . . ? C21 C22 C27 C26 179.1(5) . . . . ? C25 C26 C27 C22 -2.6(8) . . . . ? C28 C26 C27 C22 175.8(5) . . . . ? C2 C1 C28 C26 -100.3(6) . . . . ? C6 C1 C28 C26 89.3(6) . . . . ? C2 C1 C28 C48 129.4(5) . . . . ? C6 C1 C28 C48 -41.0(7) . . . . ? C27 C26 C28 C1 -17.9(7) . . . . ? C25 C26 C28 C1 160.5(5) . . . . ? C27 C26 C28 C48 111.8(6) . . . . ? C25 C26 C28 C48 -69.8(6) . . . . ? C8 C7 C29 C30 -169.8(5) . . . . ? C5 C7 C29 C30 60.7(7) . . . . ? C7 C29 C30 C31 -176.6(6) . . . . ? Si9 O9 C31 C30 162.6(7) . . . . ? C29 C30 C31 O9 -64.6(10) . . . . ? O9 Si9 C34 C37 -69.6(4) . . . . ? C32 Si9 C34 C37 59.6(5) . . . . ? C33 Si9 C34 C37 174.5(4) . . . . ? O9 Si9 C34 C35 45.9(4) . . . . ? C32 Si9 C34 C35 175.2(4) . . . . ? C33 Si9 C34 C35 -70.0(4) . . . . ? O9 Si9 C34 C36 169.4(3) . . . . ? C32 Si9 C34 C36 -61.4(5) . . . . ? C33 Si9 C34 C36 53.5(4) . . . . ? C12 C14 C38 C39 164.5(4) . . . . ? C15 C14 C38 C39 -66.4(6) . . . . ? C14 C38 C39 C40 -168.3(5) . . . . ? C38 C39 C40 C41 170.9(5) . . . . ? C39 C40 C41 C42 -174.6(6) . . . . ? C19 C21 C43 C44 66.5(6) . . . . ? C22 C21 C43 C44 -162.0(5) . . . . ? C21 C43 C44 C45 -171.6(5) . . . . ? C43 C44 C45 C46 -171.2(5) . . . . ? C44 C45 C46 C47 -173.2(6) . . . . ? C1 C28 C48 C49 -64.6(6) . . . . ? C26 C28 C48 C49 164.7(4) . . . . ? C28 C48 C49 C50 179.6(5) . . . . ? C48 C49 C50 C51 -177.8(6) . . . . ? C49 C50 C51 C52 97(3) . . . . ? O1 Si1 C55 C58 179.9(6) . . . . ? C54 Si1 C55 C58 63.5(8) . . . . ? C53 Si1 C55 C58 -60.4(7) . . . . ? O1 Si1 C55 C56 -58.8(7) . . . . ? C54 Si1 C55 C56 -175.2(7) . . . . ? C53 Si1 C55 C56 61.0(7) . . . . ? O1 Si1 C55 C57 60.4(7) . . . . ? C54 Si1 C55 C57 -56.0(8) . . . . ? C53 Si1 C55 C57 -179.8(7) . . . . ? O2 Si2 C61 C62 -58.4(6) . . . . ? C59 Si2 C61 C62 59.9(6) . . . . ? C60 Si2 C61 C62 -177.9(5) . . . . ? O2 Si2 C61 C64 -179.7(6) . . . . ? C59 Si2 C61 C64 -61.3(7) . . . . ? C60 Si2 C61 C64 60.9(7) . . . . ? O2 Si2 C61 C63 61.5(6) . . . . ? C59 Si2 C61 C63 179.9(5) . . . . ? C60 Si2 C61 C63 -57.9(6) . . . . ? O3 Si3 C67 C70 -57.0(7) . . . . ? C66 Si3 C67 C70 60.5(7) . . . . ? C65 Si3 C67 C70 -177.4(6) . . . . ? O3 Si3 C67 C69 -172.7(5) . . . . ? C66 Si3 C67 C69 -55.3(7) . . . . ? C65 Si3 C67 C69 66.8(7) . . . . ? O3 Si3 C67 C68 62.5(6) . . . . ? C66 Si3 C67 C68 179.9(6) . . . . ? C65 Si3 C67 C68 -58.0(7) . . . . ? O4 Si4 C73 C75 60.0(6) . . . . ? C71 Si4 C73 C75 178.1(5) . . . . ? C72 Si4 C73 C75 -58.0(6) . . . . ? O4 Si4 C73 C74 -59.8(6) . . . . ? C71 Si4 C73 C74 58.2(6) . . . . ? C72 Si4 C73 C74 -177.9(5) . . . . ? O4 Si4 C73 C76 179.7(5) . . . . ? C71 Si4 C73 C76 -62.3(6) . . . . ? C72 Si4 C73 C76 61.6(6) . . . . ? O5 Si5 C79 C82 -43.2(5) . . . . ? C78 Si5 C79 C82 -164.3(5) . . . . ? C77 Si5 C79 C82 73.3(5) . . . . ? O5 Si5 C79 C80 -164.7(5) . . . . ? C78 Si5 C79 C80 74.2(6) . . . . ? C77 Si5 C79 C80 -48.2(6) . . . . ? O5 Si5 C79 C81 77.6(5) . . . . ? C78 Si5 C79 C81 -43.5(5) . . . . ? C77 Si5 C79 C81 -165.9(4) . . . . ? O6 Si6 C85 C88 174.2(8) . . . . ? C84 Si6 C85 C88 56.4(10) . . . . ? C83 Si6 C85 C88 -61.4(10) . . . . ? O6 Si6 C85 C87 42.3(8) . . . . ? C84 Si6 C85 C87 -75.5(9) . . . . ? C83 Si6 C85 C87 166.7(7) . . . . ? O6 Si6 C85 C86 -73.2(7) . . . . ? C84 Si6 C85 C86 169.0(7) . . . . ? C83 Si6 C85 C86 51.2(8) . . . . ? O7 Si7 C91 C94 180.0(5) . . . . ? C89 Si7 C91 C94 57.7(6) . . . . ? C90 Si7 C91 C94 -65.0(6) . . . . ? O7 Si7 C91 C92 -63.6(5) . . . . ? C89 Si7 C91 C92 174.1(5) . . . . ? C90 Si7 C91 C92 51.4(6) . . . . ? O7 Si7 C91 C93 58.2(6) . . . . ? C89 Si7 C91 C93 -64.1(6) . . . . ? C90 Si7 C91 C93 173.2(6) . . . . ? O8 Si8 C97 C99 -57.7(5) . . . . ? C95 Si8 C97 C99 -176.4(5) . . . . ? C96 Si8 C97 C99 61.0(5) . . . . ? O8 Si8 C97 C98 63.5(5) . . . . ? C95 Si8 C97 C98 -55.1(5) . . . . ? C96 Si8 C97 C98 -177.7(4) . . . . ? O8 Si8 C97 C100 -176.0(4) . . . . ? C95 Si8 C97 C100 65.3(5) . . . . ? C96 Si8 C97 C100 -57.2(5) . . . . ? _diffrn_measured_fraction_theta_max 0.935 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.935 _refine_diff_density_max 1.794 _refine_diff_density_min -1.394 _refine_diff_density_rms 0.117