# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Clemens Krempner' _publ_contact_author_email CLEMENS.KREMPNER@TTU.EDU _publ_section_title ; Discrete Oxygen Containing Oligosilane Dendrimers - Modelling Oxygen Defects in Silicon Nanomaterials ; loop_ _publ_author_name 'Clemens Krempner' 'U. Jager-Fiedler' 'M. Kockerling' 'Helmut Reinke' # Attachment 'CCDC_642474_ll5_revised.cif' data_CK1092-Si17C32H96O3 _database_code_depnum_ccdc_archive 'CCDC 642474' #TrackingRef 'CCDC_642474_ll5_revised.cif' _audit_creation_method 'ct.exe (M. K\"ockerling, 1996)' _chemical_name_systematic ; 1,2,4,4,5,6,6,8,9,11,11-Undecamethyl-2,8,10- tris[1?,2?,2?,2?-tetramethyl-1?-trimethylsilyl-disilanyl]- 3,7,10-trioxa-1,2,4,5,6,8,9,11-octasila- bicyclo[3.3.3]undecane ; _chemical_melting_point 483 _chemical_formula_moiety 'C32 H96 O3 Si17' _chemical_formula_sum 'C32 H96 O3 Si17' _chemical_formula_weight 1006.62 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/n' _symmetry_space_group_name_Hall '-P 2ybn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.710(1) _cell_length_b 22.175(1) _cell_length_c 20.420(1) _cell_angle_alpha 90.00 _cell_angle_beta 91.400(1) _cell_angle_gamma 90.00 _cell_volume 6659.0(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 6806 _cell_measurement_theta_min 2.77 _cell_measurement_theta_max 27.5 _exptl_special_details ; Some of the methyl groups of the structure have elongated displacement parameters indicating unresolved disorder. Attempts to refine split atom positions could not be completed reasonably. Therefore, these atoms were refined with full occupation and anisotropic displacement parameters. ; _exptl_crystal_description needle _exptl_crystal_colour white _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.09 _exptl_crystal_density_diffrn 1.004 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2200 _exptl_absorpt_coefficient_mu 0.348 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.58036 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details 'SADABS, Bruker-Nonius' _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_reflns_number 71060 _diffrn_reflns_av_R_equivalents 0.0366 _diffrn_reflns_av_sigmaI/netI 0.0361 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 27.86 _reflns_number_total 15828 _reflns_number_gt 9084 _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' _publ_section_references ; Sheldrick, G. M.: SHELX-97-version 2. Programs for the Solution and Refinement of Crystal Structures. University of G\"ottingen, Germany 1997. ; _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^)+(0.1129P)^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_number_reflns 15828 _refine_ls_number_parameters 469 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0992 _refine_ls_R_factor_gt 0.0559 _refine_ls_wR_factor_ref 0.1883 _refine_ls_wR_factor_gt 0.1676 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _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 -0.06712(8) 0.37361(5) 0.63649(6) 0.1112(4) Uani 1 1 d . . . Si2 Si 0.07939(6) 0.33118(3) 0.62973(4) 0.0755(2) Uani 1 1 d . . . Si3 Si 0.11310(5) 0.32456(3) 0.51766(3) 0.05965(18) Uani 1 1 d . . . Si4 Si 0.23437(4) 0.25901(3) 0.49062(3) 0.05517(17) Uani 1 1 d . . . Si5 Si 0.30682(4) 0.29711(3) 0.39661(3) 0.05764(18) Uani 1 1 d . . . Si6 Si 0.42356(5) 0.36773(3) 0.42136(4) 0.0687(2) Uani 1 1 d . . . Si7 Si 0.56655(6) 0.32471(5) 0.44191(7) 0.1140(4) Uani 1 1 d . . . Si8 Si 0.17875(8) 0.39245(4) 0.69287(4) 0.0943(3) Uani 1 1 d . . . Si9 Si 0.18149(4) 0.15906(3) 0.47260(3) 0.05716(18) Uani 1 1 d . . . Si10 Si 0.28868(5) 0.08345(3) 0.50070(4) 0.0695(2) Uani 1 1 d . . . Si11 Si 0.29171(7) 0.05963(4) 0.61386(5) 0.0959(3) Uani 1 1 d . . . Si12 Si 0.24798(7) -0.00535(4) 0.44426(5) 0.0880(3) Uani 1 1 d . . . Si13 Si 0.43237(9) 0.43205(5) 0.33045(5) 0.1123(4) Uani 1 1 d . . . Si14 Si -0.04726(5) 0.29294(4) 0.41549(5) 0.0803(2) Uani 1 1 d . . . Si15 Si 0.08291(6) 0.16043(3) 0.33295(4) 0.0768(2) Uani 1 1 d . . . Si16 Si 0.14647(6) 0.32806(4) 0.29450(4) 0.0723(2) Uani 1 1 d . . . Si17 Si 0.03167(5) 0.26033(4) 0.32371(4) 0.0727(2) Uani 1 1 d . . . O1 O 0.01971(12) 0.29992(9) 0.47958(9) 0.0782(5) Uani 1 1 d . . . O2 O 0.23009(12) 0.33067(8) 0.34893(9) 0.0714(5) Uani 1 1 d . . . O3 O 0.15493(12) 0.15123(8) 0.39432(9) 0.0732(5) Uani 1 1 d . . . C1 C -0.0825(3) 0.4399(2) 0.5810(2) 0.1555(19) Uani 1 1 d . . . H1A H -0.1427 0.4558 0.5852 0.233 Uiso 1 1 calc R . . H1B H -0.0738 0.4276 0.5365 0.233 Uiso 1 1 calc R . . H1C H -0.0387 0.4704 0.5927 0.233 Uiso 1 1 calc R . . C2 C -0.0876(4) 0.3994(2) 0.7237(2) 0.159(2) Uani 1 1 d . . . H2A H -0.1474 0.4166 0.7260 0.239 Uiso 1 1 calc R . . H2B H -0.0431 0.4291 0.7362 0.239 Uiso 1 1 calc R . . H2C H -0.0829 0.3655 0.7528 0.239 Uiso 1 1 calc R . . C3 C -0.1513(3) 0.3146(3) 0.6148(3) 0.165(2) Uani 1 1 d . . . H3A H -0.2116 0.3310 0.6172 0.248 Uiso 1 1 calc R . . H3B H -0.1449 0.2815 0.6448 0.248 Uiso 1 1 calc R . . H3C H -0.1413 0.3006 0.5711 0.248 Uiso 1 1 calc R . . C4 C 0.0734(4) 0.25398(14) 0.66981(19) 0.1217(15) Uani 1 1 d . . . H4A H 0.1319 0.2348 0.6682 0.183 Uiso 1 1 calc R . . H4B H 0.0291 0.2297 0.6468 0.183 Uiso 1 1 calc R . . H4C H 0.0564 0.2585 0.7146 0.183 Uiso 1 1 calc R . . C5 C 0.1375(2) 0.40283(12) 0.48949(15) 0.0807(8) Uani 1 1 d . . . H5A H 0.0880 0.4288 0.5007 0.121 Uiso 1 1 calc R . . H5B H 0.1443 0.4029 0.4429 0.121 Uiso 1 1 calc R . . H5C H 0.1925 0.4170 0.5104 0.121 Uiso 1 1 calc R . . C6 C 0.3211(2) 0.25682(13) 0.56066(14) 0.0817(8) Uani 1 1 d . . . H6A H 0.3700 0.2304 0.5496 0.123 Uiso 1 1 calc R . . H6B H 0.2927 0.2423 0.5995 0.123 Uiso 1 1 calc R . . H6C H 0.3445 0.2967 0.5684 0.123 Uiso 1 1 calc R . . C7 C 0.3589(2) 0.23398(13) 0.34819(16) 0.0858(9) Uani 1 1 d . . . H7A H 0.3878 0.2503 0.3105 0.129 Uiso 1 1 calc R . . H7B H 0.3122 0.2062 0.3343 0.129 Uiso 1 1 calc R . . H7C H 0.4032 0.2132 0.3752 0.129 Uiso 1 1 calc R . . C8 C 0.3985(3) 0.41914(16) 0.49260(18) 0.1093(12) Uani 1 1 d . . . H8A H 0.4484 0.4465 0.4997 0.164 Uiso 1 1 calc R . . H8B H 0.3904 0.3954 0.5313 0.164 Uiso 1 1 calc R . . H8C H 0.3441 0.4417 0.4830 0.164 Uiso 1 1 calc R . . C9 C 0.5682(3) 0.2602(3) 0.4958(5) 0.237(4) Uani 1 1 d . . . H9A H 0.6295 0.2458 0.5012 0.355 Uiso 1 1 calc R . . H9B H 0.5307 0.2289 0.4772 0.355 Uiso 1 1 calc R . . H9C H 0.5454 0.2717 0.5376 0.355 Uiso 1 1 calc R . . C10 C 0.6181(3) 0.3008(3) 0.3617(3) 0.214(3) Uani 1 1 d . . . H10A H 0.6767 0.2831 0.3702 0.321 Uiso 1 1 calc R . . H10B H 0.6246 0.3355 0.3340 0.321 Uiso 1 1 calc R . . H10C H 0.5791 0.2719 0.3402 0.321 Uiso 1 1 calc R . . C11 C 0.6436(3) 0.3831(2) 0.4773(3) 0.1532(19) Uani 1 1 d . . . H11A H 0.7025 0.3658 0.4859 0.230 Uiso 1 1 calc R . . H11B H 0.6192 0.3979 0.5174 0.230 Uiso 1 1 calc R . . H11C H 0.6489 0.4158 0.4468 0.230 Uiso 1 1 calc R . . C12 C 0.1630(4) 0.3716(2) 0.78182(18) 0.163(2) Uani 1 1 d . . . H12A H 0.2027 0.3957 0.8091 0.244 Uiso 1 1 calc R . . H12B H 0.1772 0.3297 0.7881 0.244 Uiso 1 1 calc R . . H12C H 0.1010 0.3788 0.7933 0.244 Uiso 1 1 calc R . . C13 C 0.3025(3) 0.38244(19) 0.6758(2) 0.1293(14) Uani 1 1 d . . . H13A H 0.3379 0.4088 0.7036 0.194 Uiso 1 1 calc R . . H13B H 0.3132 0.3920 0.6308 0.194 Uiso 1 1 calc R . . H13C H 0.3199 0.3414 0.6843 0.194 Uiso 1 1 calc R . . C14 C 0.1516(3) 0.47380(15) 0.6799(2) 0.1284(14) Uani 1 1 d . . . H14A H 0.1927 0.4980 0.7060 0.193 Uiso 1 1 calc R . . H14B H 0.0903 0.4815 0.6926 0.193 Uiso 1 1 calc R . . H14C H 0.1579 0.4837 0.6345 0.193 Uiso 1 1 calc R . . C15 C 0.07797(19) 0.14394(13) 0.52216(16) 0.0823(8) Uani 1 1 d . . . H15A H 0.0574 0.1034 0.5143 0.123 Uiso 1 1 calc R . . H15B H 0.0307 0.1718 0.5096 0.123 Uiso 1 1 calc R . . H15C H 0.0929 0.1489 0.5679 0.123 Uiso 1 1 calc R . . C16 C 0.4070(2) 0.10330(17) 0.4749(2) 0.1208(14) Uani 1 1 d . . . H16A H 0.4060 0.1131 0.4291 0.181 Uiso 1 1 calc R . . H16B H 0.4467 0.0696 0.4828 0.181 Uiso 1 1 calc R . . H16C H 0.4286 0.1374 0.4997 0.181 Uiso 1 1 calc R . . C17 C 0.2789(5) 0.1238(2) 0.6711(2) 0.170(2) Uani 1 1 d . . . H17A H 0.2811 0.1092 0.7154 0.254 Uiso 1 1 calc R . . H17B H 0.2216 0.1434 0.6626 0.254 Uiso 1 1 calc R . . H17C H 0.3274 0.1521 0.6651 0.254 Uiso 1 1 calc R . . C18 C 0.4034(3) 0.0209(3) 0.6302(3) 0.177(2) Uani 1 1 d . . . H18A H 0.4084 0.0100 0.6756 0.265 Uiso 1 1 calc R . . H18B H 0.4522 0.0476 0.6196 0.265 Uiso 1 1 calc R . . H18C H 0.4068 -0.0148 0.6037 0.265 Uiso 1 1 calc R . . C19 C 0.1965(3) 0.00867(19) 0.6345(2) 0.1262(14) Uani 1 1 d . . . H19A H 0.1993 -0.0003 0.6805 0.189 Uiso 1 1 calc R . . H19B H 0.2012 -0.0281 0.6100 0.189 Uiso 1 1 calc R . . H19C H 0.1397 0.0280 0.6238 0.189 Uiso 1 1 calc R . . C20 C 0.2743(4) 0.0054(2) 0.3568(2) 0.158(2) Uani 1 1 d . . . H20A H 0.2584 -0.0304 0.3327 0.237 Uiso 1 1 calc R . . H20B H 0.3381 0.0133 0.3528 0.237 Uiso 1 1 calc R . . H20C H 0.2401 0.0390 0.3395 0.237 Uiso 1 1 calc R . . C21 C 0.1261(3) -0.02343(19) 0.4496(2) 0.1363(16) Uani 1 1 d . . . H21A H 0.1132 -0.0599 0.4259 0.204 Uiso 1 1 calc R . . H21B H 0.0907 0.0090 0.4311 0.204 Uiso 1 1 calc R . . H21C H 0.1109 -0.0288 0.4947 0.204 Uiso 1 1 calc R . . C22 C 0.3142(4) -0.07062(17) 0.4729(3) 0.160(2) Uani 1 1 d . . . H22A H 0.2955 -0.1058 0.4487 0.241 Uiso 1 1 calc R . . H22B H 0.3041 -0.0770 0.5187 0.241 Uiso 1 1 calc R . . H22C H 0.3776 -0.0633 0.4664 0.241 Uiso 1 1 calc R . . C23 C 0.4290(4) 0.3921(2) 0.2511(2) 0.165(2) Uani 1 1 d . . . H23A H 0.4327 0.4209 0.2161 0.247 Uiso 1 1 calc R . . H23B H 0.3731 0.3700 0.2466 0.247 Uiso 1 1 calc R . . H23C H 0.4794 0.3648 0.2493 0.247 Uiso 1 1 calc R . . C24 C 0.5345(4) 0.4826(2) 0.3366(2) 0.169(2) Uani 1 1 d . . . H24A H 0.5359 0.5083 0.2988 0.254 Uiso 1 1 calc R . . H24B H 0.5887 0.4585 0.3388 0.254 Uiso 1 1 calc R . . H24C H 0.5312 0.5069 0.3754 0.254 Uiso 1 1 calc R . . C25 C 0.3276(4) 0.4830(2) 0.3351(3) 0.178(2) Uani 1 1 d . . . H25A H 0.3270 0.5108 0.2990 0.267 Uiso 1 1 calc R . . H25B H 0.3298 0.5051 0.3756 0.267 Uiso 1 1 calc R . . H25C H 0.2736 0.4588 0.3330 0.267 Uiso 1 1 calc R . . C26 C -0.1033(3) 0.36674(18) 0.3971(2) 0.1228(14) Uani 1 1 d . . . H26A H -0.1355 0.3801 0.4347 0.184 Uiso 1 1 calc R . . H26B H -0.1451 0.3621 0.3606 0.184 Uiso 1 1 calc R . . H26C H -0.0579 0.3960 0.3864 0.184 Uiso 1 1 calc R . . C27 C -0.1373(2) 0.23744(19) 0.4367(2) 0.1215(13) Uani 1 1 d . . . H27A H -0.1689 0.2514 0.4744 0.182 Uiso 1 1 calc R . . H27B H -0.1098 0.1991 0.4463 0.182 Uiso 1 1 calc R . . H27C H -0.1795 0.2333 0.4004 0.182 Uiso 1 1 calc R . . C28 C -0.0161(3) 0.10831(16) 0.3430(2) 0.1296(16) Uani 1 1 d . . . H28A H 0.0054 0.0676 0.3467 0.194 Uiso 1 1 calc R . . H28B H -0.0566 0.1117 0.3056 0.194 Uiso 1 1 calc R . . H28C H -0.0479 0.1190 0.3818 0.194 Uiso 1 1 calc R . . C29 C 0.1396(3) 0.13969(19) 0.25649(18) 0.1286(15) Uani 1 1 d . . . H29A H 0.1610 0.0989 0.2596 0.193 Uiso 1 1 calc R . . H29B H 0.1902 0.1662 0.2499 0.193 Uiso 1 1 calc R . . H29C H 0.0972 0.1432 0.2202 0.193 Uiso 1 1 calc R . . C30 C 0.0972(3) 0.40585(15) 0.28664(18) 0.1058(11) Uani 1 1 d . . . H30A H 0.1440 0.4336 0.2747 0.159 Uiso 1 1 calc R . . H30B H 0.0725 0.4178 0.3277 0.159 Uiso 1 1 calc R . . H30C H 0.0499 0.4059 0.2534 0.159 Uiso 1 1 calc R . . C31 C 0.1910(3) 0.30681(19) 0.21285(16) 0.1138(12) Uani 1 1 d . . . H31A H 0.2379 0.3345 0.2010 0.171 Uiso 1 1 calc R . . H31B H 0.1425 0.3082 0.1806 0.171 Uiso 1 1 calc R . . H31C H 0.2155 0.2667 0.2150 0.171 Uiso 1 1 calc R . . C32 C -0.0546(3) 0.25959(18) 0.25180(19) 0.1222(14) Uani 1 1 d . . . H32A H -0.1033 0.2324 0.2613 0.183 Uiso 1 1 calc R . . H32B H -0.0251 0.2466 0.2128 0.183 Uiso 1 1 calc R . . H32C H -0.0787 0.2994 0.2453 0.183 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 0.1062(8) 0.1104(8) 0.1192(8) 0.0049(6) 0.0496(6) 0.0151(6) Si2 0.0990(6) 0.0573(4) 0.0711(5) 0.0048(3) 0.0173(4) 0.0014(4) Si3 0.0605(4) 0.0521(4) 0.0666(4) 0.0054(3) 0.0057(3) 0.0024(3) Si4 0.0529(4) 0.0451(3) 0.0673(4) 0.0023(3) -0.0033(3) -0.0025(3) Si5 0.0525(4) 0.0522(4) 0.0682(4) -0.0006(3) 0.0000(3) -0.0040(3) Si6 0.0598(4) 0.0634(4) 0.0829(5) -0.0011(3) 0.0014(3) -0.0122(3) Si7 0.0600(5) 0.1071(8) 0.1737(11) -0.0038(7) -0.0205(6) -0.0083(5) Si8 0.1418(9) 0.0677(5) 0.0731(5) -0.0056(4) -0.0020(5) -0.0012(5) Si9 0.0509(3) 0.0462(3) 0.0738(4) 0.0030(3) -0.0096(3) -0.0039(3) Si10 0.0619(4) 0.0528(4) 0.0929(5) 0.0099(3) -0.0159(4) -0.0009(3) Si11 0.1069(7) 0.0792(6) 0.0999(6) 0.0220(5) -0.0331(5) -0.0097(5) Si12 0.0919(6) 0.0606(5) 0.1112(7) -0.0090(4) -0.0042(5) 0.0057(4) Si13 0.1291(9) 0.1000(7) 0.1078(7) 0.0242(6) -0.0003(6) -0.0466(7) Si14 0.0515(4) 0.0864(6) 0.1025(6) 0.0084(4) -0.0103(4) 0.0069(4) Si15 0.0795(5) 0.0622(4) 0.0871(5) -0.0039(4) -0.0325(4) -0.0055(4) Si16 0.0773(5) 0.0726(5) 0.0663(4) 0.0092(3) -0.0109(4) 0.0010(4) Si17 0.0644(4) 0.0701(5) 0.0822(5) 0.0046(4) -0.0244(4) 0.0008(3) O1 0.0641(11) 0.0838(13) 0.0862(12) 0.0045(10) -0.0058(9) 0.0002(9) O2 0.0693(11) 0.0707(11) 0.0738(11) 0.0070(8) -0.0113(9) -0.0035(9) O3 0.0734(11) 0.0638(10) 0.0811(12) -0.0024(9) -0.0242(9) -0.0009(9) C1 0.150(4) 0.150(4) 0.169(4) 0.048(3) 0.048(3) 0.077(3) C2 0.176(5) 0.168(4) 0.138(4) -0.015(3) 0.086(3) 0.024(4) C3 0.119(3) 0.190(5) 0.189(5) -0.024(4) 0.050(3) -0.016(4) C4 0.199(5) 0.0638(19) 0.104(3) 0.0168(17) 0.038(3) -0.005(2) C5 0.096(2) 0.0545(15) 0.093(2) 0.0103(14) 0.0233(16) 0.0029(14) C6 0.085(2) 0.0741(18) 0.0850(19) -0.0006(14) -0.0234(16) -0.0086(15) C7 0.086(2) 0.0718(18) 0.101(2) -0.0157(16) 0.0166(17) -0.0013(15) C8 0.103(3) 0.100(2) 0.127(3) -0.031(2) 0.022(2) -0.032(2) C9 0.089(3) 0.182(5) 0.436(12) 0.121(6) -0.081(5) -0.009(3) C10 0.100(3) 0.301(8) 0.240(7) -0.141(6) -0.014(4) 0.058(4) C11 0.079(3) 0.194(5) 0.185(5) -0.039(4) -0.032(3) -0.021(3) C12 0.285(7) 0.129(4) 0.074(2) 0.006(2) -0.012(3) -0.044(4) C13 0.129(3) 0.129(3) 0.128(3) -0.025(3) -0.029(3) -0.010(3) C14 0.186(4) 0.070(2) 0.129(3) -0.006(2) -0.002(3) -0.010(2) C15 0.0699(17) 0.0700(17) 0.107(2) 0.0130(15) 0.0047(15) -0.0087(14) C16 0.0615(18) 0.102(3) 0.199(4) 0.040(3) 0.003(2) 0.0001(18) C17 0.282(7) 0.126(4) 0.098(3) 0.018(3) -0.056(4) -0.028(4) C18 0.115(3) 0.230(6) 0.185(5) 0.120(4) -0.033(3) 0.021(4) C19 0.137(3) 0.119(3) 0.122(3) 0.028(2) -0.004(3) -0.017(3) C20 0.219(6) 0.137(4) 0.119(3) -0.030(3) 0.026(4) 0.022(4) C21 0.107(3) 0.110(3) 0.191(5) -0.034(3) -0.015(3) -0.028(2) C22 0.184(5) 0.076(2) 0.218(5) -0.012(3) -0.050(4) 0.040(3) C23 0.201(5) 0.187(5) 0.106(3) 0.027(3) -0.002(3) -0.058(4) C24 0.178(5) 0.160(4) 0.169(4) 0.049(3) -0.010(4) -0.101(4) C25 0.181(5) 0.110(3) 0.241(6) 0.082(4) -0.011(5) 0.006(3) C26 0.093(3) 0.123(3) 0.152(3) 0.020(3) -0.004(2) 0.046(2) C27 0.065(2) 0.145(3) 0.155(4) 0.013(3) -0.005(2) -0.023(2) C28 0.112(3) 0.095(3) 0.179(4) 0.020(3) -0.063(3) -0.043(2) C29 0.176(4) 0.115(3) 0.093(2) -0.036(2) -0.024(3) 0.036(3) C30 0.115(3) 0.083(2) 0.118(3) 0.0362(19) -0.017(2) 0.0075(19) C31 0.129(3) 0.138(3) 0.075(2) -0.006(2) 0.004(2) -0.009(3) C32 0.113(3) 0.129(3) 0.122(3) 0.013(2) -0.064(2) -0.002(2) _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 Si1 C3 1.849(5) . Si1 C1 1.867(4) . Si1 C2 1.901(4) . Si1 Si2 2.3587(14) . Si2 C4 1.900(3) . Si2 Si8 2.3563(13) . Si2 Si3 2.3580(10) . Si3 O1 1.6548(19) . Si3 C5 1.866(3) . Si3 Si4 2.3765(9) . Si4 C6 1.894(3) . Si4 Si5 2.3739(9) . Si4 Si9 2.3746(9) . Si5 O2 1.6499(18) . Si5 C7 1.887(3) . Si5 Si6 2.3694(9) . Si6 C8 1.892(3) . Si6 Si7 2.3382(12) . Si6 Si13 2.3472(13) . Si7 C9 1.804(6) . Si7 C11 1.855(4) . Si7 C10 1.898(6) . Si8 C14 1.865(4) . Si8 C13 1.875(5) . Si8 C12 1.894(4) . Si9 O3 1.6455(18) . Si9 C15 1.879(3) . Si9 Si10 2.3627(9) . Si10 C16 1.883(3) . Si10 Si12 2.3518(11) . Si10 Si11 2.3696(12) . Si11 C17 1.855(5) . Si11 C19 1.857(4) . Si11 C18 1.877(4) . Si12 C22 1.832(4) . Si12 C21 1.843(4) . Si12 C20 1.853(4) . Si13 C23 1.846(5) . Si13 C24 1.877(4) . Si13 C25 1.915(5) . Si14 O1 1.6260(19) . Si14 C26 1.866(3) . Si14 C27 1.867(4) . Si14 Si17 2.3430(13) . Si15 O3 1.6338(17) . Si15 C29 1.846(4) . Si15 C28 1.875(3) . Si15 Si17 2.3462(11) . Si16 O2 1.6386(18) . Si16 C31 1.867(3) . Si16 C30 1.876(3) . Si16 Si17 2.3479(12) . Si17 C32 1.918(3) . 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 C3 Si1 C1 110.0(3) . . C3 Si1 C2 108.5(2) . . C1 Si1 C2 108.2(2) . . C3 Si1 Si2 108.15(17) . . C1 Si1 Si2 112.07(15) . . C2 Si1 Si2 109.95(18) . . C4 Si2 Si8 108.55(15) . . C4 Si2 Si3 112.01(12) . . Si8 Si2 Si3 115.13(5) . . C4 Si2 Si1 106.40(16) . . Si8 Si2 Si1 107.06(5) . . Si3 Si2 Si1 107.21(5) . . O1 Si3 C5 109.01(13) . . O1 Si3 Si2 106.54(8) . . C5 Si3 Si2 106.72(10) . . O1 Si3 Si4 107.95(8) . . C5 Si3 Si4 110.27(10) . . Si2 Si3 Si4 116.13(4) . . C6 Si4 Si5 108.21(10) . . C6 Si4 Si9 107.77(9) . . Si5 Si4 Si9 111.02(4) . . C6 Si4 Si3 109.62(10) . . Si5 Si4 Si3 108.94(3) . . Si9 Si4 Si3 111.22(3) . . O2 Si5 C7 107.82(13) . . O2 Si5 Si6 108.03(7) . . C7 Si5 Si6 107.50(10) . . O2 Si5 Si4 108.88(7) . . C7 Si5 Si4 110.84(10) . . Si6 Si5 Si4 113.58(4) . . C8 Si6 Si7 107.39(13) . . C8 Si6 Si13 104.92(13) . . Si7 Si6 Si13 108.85(6) . . C8 Si6 Si5 114.13(11) . . Si7 Si6 Si5 114.38(4) . . Si13 Si6 Si5 106.66(4) . . C9 Si7 C11 108.5(3) . . C9 Si7 C10 107.8(4) . . C11 Si7 C10 106.1(3) . . C9 Si7 Si6 115.58(19) . . C11 Si7 Si6 108.87(15) . . C10 Si7 Si6 109.61(18) . . C14 Si8 C13 107.1(2) . . C14 Si8 C12 109.9(2) . . C13 Si8 C12 106.9(2) . . C14 Si8 Si2 110.63(15) . . C13 Si8 Si2 114.98(13) . . C12 Si8 Si2 107.17(16) . . O3 Si9 C15 109.15(13) . . O3 Si9 Si10 107.59(7) . . C15 Si9 Si10 106.71(10) . . O3 Si9 Si4 108.55(7) . . C15 Si9 Si4 110.48(10) . . Si10 Si9 Si4 114.24(3) . . C16 Si10 Si12 106.54(14) . . C16 Si10 Si9 112.47(11) . . Si12 Si10 Si9 108.35(4) . . C16 Si10 Si11 109.23(14) . . Si12 Si10 Si11 106.84(4) . . Si9 Si10 Si11 113.05(5) . . C17 Si11 C19 103.6(2) . . C17 Si11 C18 109.9(3) . . C19 Si11 C18 110.1(2) . . C17 Si11 Si10 116.36(13) . . C19 Si11 Si10 111.17(13) . . C18 Si11 Si10 105.72(16) . . C22 Si12 C21 108.6(2) . . C22 Si12 C20 106.7(2) . . C21 Si12 C20 108.2(2) . . C22 Si12 Si10 112.20(15) . . C21 Si12 Si10 112.92(14) . . C20 Si12 Si10 107.92(16) . . C23 Si13 C24 110.5(2) . . C23 Si13 C25 108.8(3) . . C24 Si13 C25 106.7(2) . . C23 Si13 Si6 113.71(16) . . C24 Si13 Si6 111.67(15) . . C25 Si13 Si6 105.04(16) . . O1 Si14 C26 109.53(16) . . O1 Si14 C27 107.17(16) . . C26 Si14 C27 108.22(19) . . O1 Si14 Si17 111.77(8) . . C26 Si14 Si17 109.54(14) . . C27 Si14 Si17 110.52(15) . . O3 Si15 C29 108.64(15) . . O3 Si15 C28 109.28(14) . . C29 Si15 C28 107.9(2) . . O3 Si15 Si17 112.37(7) . . C29 Si15 Si17 108.54(14) . . C28 Si15 Si17 109.99(14) . . O2 Si16 C31 109.93(15) . . O2 Si16 C30 107.92(14) . . C31 Si16 C30 107.40(18) . . O2 Si16 Si17 112.51(7) . . C31 Si16 Si17 109.61(14) . . C30 Si16 Si17 109.33(12) . . C32 Si17 Si14 106.47(15) . . C32 Si17 Si15 105.01(13) . . Si14 Si17 Si15 113.05(5) . . C32 Si17 Si16 106.13(14) . . Si14 Si17 Si16 112.29(4) . . Si15 Si17 Si16 113.13(4) . . Si14 O1 Si3 152.78(14) . . Si16 O2 Si5 151.14(12) . . Si15 O3 Si9 150.01(14) . . 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 C3 Si1 Si2 C4 -43.6(2) . . . . C1 Si1 Si2 C4 -165.0(2) . . . . C2 Si1 Si2 C4 74.7(2) . . . . C3 Si1 Si2 Si8 -159.53(19) . . . . C1 Si1 Si2 Si8 79.1(2) . . . . C2 Si1 Si2 Si8 -41.27(18) . . . . C3 Si1 Si2 Si3 76.41(19) . . . . C1 Si1 Si2 Si3 -45.0(2) . . . . C2 Si1 Si2 Si3 -165.32(18) . . . . C4 Si2 Si3 O1 73.79(19) . . . . Si8 Si2 Si3 O1 -161.56(8) . . . . Si1 Si2 Si3 O1 -42.57(9) . . . . C4 Si2 Si3 C5 -169.9(2) . . . . Si8 Si2 Si3 C5 -45.20(12) . . . . Si1 Si2 Si3 C5 73.79(12) . . . . C4 Si2 Si3 Si4 -46.47(18) . . . . Si8 Si2 Si3 Si4 78.19(5) . . . . Si1 Si2 Si3 Si4 -162.83(4) . . . . O1 Si3 Si4 C6 -150.40(13) . . . . C5 Si3 Si4 C6 90.61(15) . . . . Si2 Si3 Si4 C6 -30.91(11) . . . . O1 Si3 Si4 Si5 91.37(8) . . . . C5 Si3 Si4 Si5 -27.62(12) . . . . Si2 Si3 Si4 Si5 -149.14(4) . . . . O1 Si3 Si4 Si9 -31.32(8) . . . . C5 Si3 Si4 Si9 -150.31(11) . . . . Si2 Si3 Si4 Si9 88.17(5) . . . . C6 Si4 Si5 O2 -152.14(12) . . . . Si9 Si4 Si5 O2 89.78(8) . . . . Si3 Si4 Si5 O2 -33.02(8) . . . . C6 Si4 Si5 C7 89.42(15) . . . . Si9 Si4 Si5 C7 -28.66(12) . . . . Si3 Si4 Si5 C7 -151.46(12) . . . . C6 Si4 Si5 Si6 -31.73(11) . . . . Si9 Si4 Si5 Si6 -149.80(4) . . . . Si3 Si4 Si5 Si6 87.39(4) . . . . O2 Si5 Si6 C8 84.20(17) . . . . C7 Si5 Si6 C8 -159.69(18) . . . . Si4 Si5 Si6 C8 -36.69(15) . . . . O2 Si5 Si6 Si7 -151.57(9) . . . . C7 Si5 Si6 Si7 -35.45(13) . . . . Si4 Si5 Si6 Si7 87.54(6) . . . . O2 Si5 Si6 Si13 -31.18(9) . . . . C7 Si5 Si6 Si13 84.93(12) . . . . Si4 Si5 Si6 Si13 -152.07(5) . . . . C8 Si6 Si7 C9 82.0(4) . . . . Si13 Si6 Si7 C9 -165.0(3) . . . . Si5 Si6 Si7 C9 -45.8(3) . . . . C8 Si6 Si7 C11 -40.3(2) . . . . Si13 Si6 Si7 C11 72.74(19) . . . . Si5 Si6 Si7 C11 -168.10(19) . . . . C8 Si6 Si7 C10 -156.0(3) . . . . Si13 Si6 Si7 C10 -42.9(3) . . . . Si5 Si6 Si7 C10 76.2(3) . . . . C4 Si2 Si8 C14 -155.7(2) . . . . Si3 Si2 Si8 C14 77.90(17) . . . . Si1 Si2 Si8 C14 -41.17(17) . . . . C4 Si2 Si8 C13 82.9(2) . . . . Si3 Si2 Si8 C13 -43.53(17) . . . . Si1 Si2 Si8 C13 -162.59(16) . . . . C4 Si2 Si8 C12 -35.8(2) . . . . Si3 Si2 Si8 C12 -162.2(2) . . . . Si1 Si2 Si8 C12 78.7(2) . . . . C6 Si4 Si9 O3 -148.96(14) . . . . Si5 Si4 Si9 O3 -30.62(9) . . . . Si3 Si4 Si9 O3 90.86(8) . . . . C6 Si4 Si9 C15 91.40(15) . . . . Si5 Si4 Si9 C15 -150.26(10) . . . . Si3 Si4 Si9 C15 -28.78(11) . . . . C6 Si4 Si9 Si10 -28.91(12) . . . . Si5 Si4 Si9 Si10 89.43(5) . . . . Si3 Si4 Si9 Si10 -149.09(4) . . . . O3 Si9 Si10 C16 79.31(18) . . . . C15 Si9 Si10 C16 -163.7(2) . . . . Si4 Si9 Si10 C16 -41.27(17) . . . . O3 Si9 Si10 Si12 -38.19(9) . . . . C15 Si9 Si10 Si12 78.84(11) . . . . Si4 Si9 Si10 Si12 -158.77(4) . . . . O3 Si9 Si10 Si11 -156.41(8) . . . . C15 Si9 Si10 Si11 -39.38(11) . . . . Si4 Si9 Si10 Si11 83.01(5) . . . . C16 Si10 Si11 C17 87.3(3) . . . . Si12 Si10 Si11 C17 -157.9(2) . . . . Si9 Si10 Si11 C17 -38.8(2) . . . . C16 Si10 Si11 C19 -154.5(2) . . . . Si12 Si10 Si11 C19 -39.64(17) . . . . Si9 Si10 Si11 C19 79.46(17) . . . . C16 Si10 Si11 C18 -35.1(2) . . . . Si12 Si10 Si11 C18 79.8(2) . . . . Si9 Si10 Si11 C18 -161.1(2) . . . . C16 Si10 Si12 C22 68.8(2) . . . . Si9 Si10 Si12 C22 -170.0(2) . . . . Si11 Si10 Si12 C22 -47.9(2) . . . . C16 Si10 Si12 C21 -168.0(2) . . . . Si9 Si10 Si12 C21 -46.82(18) . . . . Si11 Si10 Si12 C21 75.28(18) . . . . C16 Si10 Si12 C20 -48.5(2) . . . . Si9 Si10 Si12 C20 72.70(19) . . . . Si11 Si10 Si12 C20 -165.20(19) . . . . C8 Si6 Si13 C23 -166.1(2) . . . . Si7 Si6 Si13 C23 79.2(2) . . . . Si5 Si6 Si13 C23 -44.7(2) . . . . C8 Si6 Si13 C24 68.0(2) . . . . Si7 Si6 Si13 C24 -46.7(2) . . . . Si5 Si6 Si13 C24 -170.6(2) . . . . C8 Si6 Si13 C25 -47.3(2) . . . . Si7 Si6 Si13 C25 -162.02(19) . . . . Si5 Si6 Si13 C25 74.11(19) . . . . O1 Si14 Si17 C32 -176.29(15) . . . . C26 Si14 Si17 C32 -54.70(19) . . . . C27 Si14 Si17 C32 64.44(19) . . . . O1 Si14 Si17 Si15 68.93(9) . . . . C26 Si14 Si17 Si15 -169.49(15) . . . . C27 Si14 Si17 Si15 -50.34(14) . . . . O1 Si14 Si17 Si16 -60.55(9) . . . . C26 Si14 Si17 Si16 61.03(15) . . . . C27 Si14 Si17 Si16 -179.82(14) . . . . O3 Si15 Si17 C32 -177.67(17) . . . . C29 Si15 Si17 C32 62.2(2) . . . . C28 Si15 Si17 C32 -55.7(2) . . . . O3 Si15 Si17 Si14 -62.01(10) . . . . C29 Si15 Si17 Si14 177.82(15) . . . . C28 Si15 Si17 Si14 59.97(16) . . . . O3 Si15 Si17 Si16 67.04(10) . . . . C29 Si15 Si17 Si16 -53.13(16) . . . . C28 Si15 Si17 Si16 -170.98(16) . . . . O2 Si16 Si17 C32 -176.06(16) . . . . C31 Si16 Si17 C32 -53.4(2) . . . . C30 Si16 Si17 C32 64.05(19) . . . . O2 Si16 Si17 Si14 68.00(9) . . . . C31 Si16 Si17 Si14 -169.37(14) . . . . C30 Si16 Si17 Si14 -51.89(13) . . . . O2 Si16 Si17 Si15 -61.44(9) . . . . C31 Si16 Si17 Si15 61.19(14) . . . . C30 Si16 Si17 Si15 178.67(13) . . . . C26 Si14 O1 Si3 -71.8(3) . . . . C27 Si14 O1 Si3 171.1(3) . . . . Si17 Si14 O1 Si3 49.8(3) . . . . C5 Si3 O1 Si14 39.8(3) . . . . Si2 Si3 O1 Si14 154.6(3) . . . . Si4 Si3 O1 Si14 -80.0(3) . . . . C31 Si16 O2 Si5 -72.7(3) . . . . C30 Si16 O2 Si5 170.5(3) . . . . Si17 Si16 O2 Si5 49.8(3) . . . . C7 Si5 O2 Si16 41.9(3) . . . . Si6 Si5 O2 Si16 157.8(2) . . . . Si4 Si5 O2 Si16 -78.4(3) . . . . C29 Si15 O3 Si9 172.4(3) . . . . C28 Si15 O3 Si9 -70.1(3) . . . . Si17 Si15 O3 Si9 52.3(3) . . . . C15 Si9 O3 Si15 38.9(3) . . . . Si10 Si9 O3 Si15 154.3(2) . . . . Si4 Si9 O3 Si15 -81.6(3) . . . . _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.86 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.918 _refine_diff_density_min -0.424 _refine_diff_density_rms 0.066 _chemical_name_common ; 1,2,4,4,5,6,6,8,9,11,11-Undecamethyl-2,8,10-tris(1?,2?,2?,2?- tetramethyl-1?-trimethylsilyl-disilanyl)-3,7,10-trioxa-1,2,4,5,6,8,9,11- octasila-bicyclo(3.3.3)undecane ; # Attachment 'CCDC_659583_ll4_revised.cif' data_KRX1 _database_code_depnum_ccdc_archive 'CCDC 659383' #TrackingRef 'CCDC_659583_ll4_revised.cif' _audit_creation_method 'ct.exe (M. K\"ockerling, 1996)' _chemical_name_systematic ; 3,5-Lithium oxy-1,1,1,2,3,4,5,6,7,7,7-undecamethyl-2,6- bis(trimethylsilyl)-4-[1'lithium oxy-1',2',3',3',3'- pentamethyl-2'-trimethylsilyl-trisilanyl]heptasilane ; _chemical_formula_moiety 'C50 H150 Li6 O6 Si26' _chemical_formula_sum 'C50 H150 Li6 O6 Si26' _chemical_formula_weight 1619.68 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Li Li -0.0003 0.0001 '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' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.717(3) _cell_length_b 26.672(5) _cell_length_c 14.985(3) _cell_angle_alpha 90.00 _cell_angle_beta 114.75(3) _cell_angle_gamma 90.00 _cell_volume 5341(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1631 _cell_measurement_theta_min 1.45 _cell_measurement_theta_max 24.2 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.30 _exptl_crystal_density_diffrn 1.007 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1760 _exptl_absorpt_coefficient_mu 0.335 _exptl_absorpt_correction_type none _exptl_special_details ; X-ray data measurements were done only up to 24.2 deg in theta (48.4 deg in 2 theta) because of the weak diffraction power of the crystal. Anyhow the ratio of the number of observed reflections to parameters is larger than 10. Some of the methyl groups of the structure have elongated displacement parameters indicating unresolved disorder. Attempts to refine split atom positions could not be completed reasonably. Therefore, these atoms were refined with full occupation and anisotropic displacement parameters. ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device STOE-IPDS _diffrn_measurement_method 'laser scanned imaging plate' _diffrn_reflns_number 15717 _diffrn_reflns_av_R_equivalents 0.0472 _diffrn_reflns_av_sigmaI/netI 0.1097 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 24.30 _reflns_number_total 8469 _reflns_number_gt 4628 _reflns_threshold_expression >2sigma(I) _computing_data_collection STOE-EXPOSE _computing_cell_refinement STOE-CELL _computing_data_reduction STOE-INTEGRATE _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _publ_section_references ; Sheldrick, G. M.: SHELX-97. Programs for the Solution and Refinement of Crystal Structures. University of G\"ottingen, Germany 1997. ; _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^)+(0.0696P)^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_number_reflns 8469 _refine_ls_number_parameters 434 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1088 _refine_ls_R_factor_gt 0.0537 _refine_ls_wR_factor_ref 0.1354 _refine_ls_wR_factor_gt 0.1208 _refine_ls_goodness_of_fit_ref 0.861 _refine_ls_restrained_S_all 0.861 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 24.30 _diffrn_measured_fraction_theta_full 0.976 _refine_diff_density_max 0.842 _refine_diff_density_min -0.543 _refine_diff_density_rms 0.061 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 Li1 Li -0.0405(5) 0.5629(2) 0.5454(5) 0.0379(16) Uani 1 1 d . . . Li2 Li -0.1521(5) 0.5007(2) 0.4508(5) 0.0345(16) Uani 1 1 d . . . Li3 Li 0.0610(5) 0.4993(2) 0.6445(5) 0.0372(16) Uani 1 1 d . . . O1 O -0.10962(17) 0.55544(9) 0.40094(18) 0.0325(6) Uani 1 1 d . . . O2 O 0.09997(17) 0.55656(9) 0.59886(17) 0.0308(6) Uani 1 1 d . . . O3 O 0.08812(17) 0.49328(9) 0.41051(18) 0.0327(6) Uani 1 1 d . . . H3A H 0.0265 0.4859 0.3903 0.049 Uiso 1 1 d R . . Si1 Si 0.08127(8) 0.61344(4) 0.40320(8) 0.0343(3) Uani 1 1 d . . . Si2 Si 0.10078(8) 0.53532(4) 0.33760(8) 0.0332(3) Uani 1 1 d . . . Si3 Si 0.24717(9) 0.53084(5) 0.31000(9) 0.0495(4) Uani 1 1 d . . . Si4 Si 0.30439(12) 0.44921(7) 0.33320(17) 0.0938(6) Uani 1 1 d . . . Si5 Si 0.21562(12) 0.55905(9) 0.15078(11) 0.0894(6) Uani 1 1 d . . . Si6 Si 0.16709(8) 0.59859(4) 0.57443(8) 0.0317(3) Uani 1 1 d . . . Si7 Si 0.20798(8) 0.67014(4) 0.67685(9) 0.0399(3) Uani 1 1 d . . . Si8 Si 0.20152(10) 0.64098(5) 0.82137(10) 0.0515(4) Uani 1 1 d . . . Si9 Si 0.36851(10) 0.70120(5) 0.71152(11) 0.0578(4) Uani 1 1 d . . . Si10 Si -0.08990(8) 0.61312(4) 0.37627(9) 0.0363(3) Uani 1 1 d . . . Si11 Si -0.20238(10) 0.64542(5) 0.22235(11) 0.0587(4) Uani 1 1 d . . . Si12 Si -0.21839(14) 0.73283(6) 0.23198(17) 0.1001(7) Uani 1 1 d . A . Si13 Si -0.3620(3) 0.6131(2) 0.1946(6) 0.0816(19) Uani 0.602(12) 1 d P A 1 C23 C -0.3878(9) 0.6147(8) 0.3026(9) 0.171(10) Uani 0.602(12) 1 d P A 1 H23A H -0.4535 0.6015 0.2865 0.256 Uiso 0.602(12) 1 calc PR A 1 H23B H -0.3845 0.6487 0.3248 0.256 Uiso 0.602(12) 1 calc PR A 1 H23C H -0.3391 0.5948 0.3536 0.256 Uiso 0.602(12) 1 calc PR A 1 C24 C -0.3583(15) 0.5461(7) 0.163(2) 0.25(2) Uani 0.602(12) 1 d P A 1 H24A H -0.4209 0.5305 0.1515 0.368 Uiso 0.602(12) 1 calc PR A 1 H24B H -0.3051 0.5295 0.2156 0.368 Uiso 0.602(12) 1 calc PR A 1 H24C H -0.3470 0.5438 0.1041 0.368 Uiso 0.602(12) 1 calc PR A 1 C25 C -0.4657(17) 0.6423(10) 0.0912(17) 0.110(10) Uani 0.602(12) 1 d P A 1 H25A H -0.5278 0.6280 0.0853 0.164 Uiso 0.602(12) 1 calc PR A 1 H25B H -0.4576 0.6364 0.0317 0.164 Uiso 0.602(12) 1 calc PR A 1 H25C H -0.4660 0.6777 0.1023 0.164 Uiso 0.602(12) 1 calc PR A 1 Si14 Si -0.3493(4) 0.6014(3) 0.1468(6) 0.064(2) Uani 0.398(12) 1 d P A 2 C23' C -0.458(2) 0.6480(12) 0.107(3) 0.092(12) Uani 0.398(12) 1 d P A 2 H23D H -0.5205 0.6302 0.0767 0.137 Uiso 0.398(12) 1 calc PR A 2 H23E H -0.4526 0.6716 0.0614 0.137 Uiso 0.398(12) 1 calc PR A 2 H23F H -0.4564 0.6657 0.1639 0.137 Uiso 0.398(12) 1 calc PR A 2 C24' C -0.3650(15) 0.5579(9) 0.2403(17) 0.099(10) Uani 0.398(12) 1 d P A 2 H24D H -0.4269 0.5400 0.2096 0.149 Uiso 0.398(12) 1 calc PR A 2 H24E H -0.3655 0.5774 0.2940 0.149 Uiso 0.398(12) 1 calc PR A 2 H24F H -0.3104 0.5345 0.2645 0.149 Uiso 0.398(12) 1 calc PR A 2 C25' C -0.3529(15) 0.5639(7) 0.0414(15) 0.121(8) Uani 0.398(12) 1 d P A 2 H25D H -0.4155 0.5463 0.0121 0.182 Uiso 0.398(12) 1 calc PR A 2 H25E H -0.2989 0.5401 0.0639 0.182 Uiso 0.398(12) 1 calc PR A 2 H25F H -0.3462 0.5857 -0.0064 0.182 Uiso 0.398(12) 1 calc PR A 2 C1 C 0.1261(3) 0.67105(16) 0.3585(3) 0.0556(13) Uani 1 1 d . . . H1A H 0.1957 0.6674 0.3729 0.083 Uiso 1 1 calc R . . H1B H 0.1169 0.7003 0.3911 0.083 Uiso 1 1 calc R . . H1C H 0.0882 0.6746 0.2888 0.083 Uiso 1 1 calc R . . C2 C -0.0050(3) 0.52380(17) 0.2122(3) 0.0486(12) Uani 1 1 d . . . H2A H 0.0047 0.4920 0.1874 0.073 Uiso 1 1 calc R . . H2B H -0.0056 0.5499 0.1679 0.073 Uiso 1 1 calc R . . H2C H -0.0676 0.5236 0.2179 0.073 Uiso 1 1 calc R . . C3 C 0.3532(4) 0.5725(2) 0.3938(4) 0.0764(17) Uani 1 1 d . . . H3B H 0.4098 0.5687 0.3783 0.115 Uiso 1 1 calc R . . H3C H 0.3717 0.5631 0.4610 0.115 Uiso 1 1 calc R . . H3D H 0.3318 0.6069 0.3846 0.115 Uiso 1 1 calc R . . C4 C 0.4172(5) 0.4414(3) 0.3084(7) 0.164(4) Uani 1 1 d . . . H4A H 0.4386 0.4071 0.3188 0.245 Uiso 1 1 calc R . . H4B H 0.4699 0.4626 0.3519 0.245 Uiso 1 1 calc R . . H4C H 0.4014 0.4506 0.2415 0.245 Uiso 1 1 calc R . . C5 C 0.3404(6) 0.4319(3) 0.4640(7) 0.151(4) Uani 1 1 d . . . H5A H 0.3644 0.3980 0.4748 0.227 Uiso 1 1 calc R . . H5B H 0.2831 0.4348 0.4789 0.227 Uiso 1 1 calc R . . H5C H 0.3922 0.4540 0.5059 0.227 Uiso 1 1 calc R . . C6 C 0.2073(6) 0.4057(2) 0.2555(8) 0.180(5) Uani 1 1 d . . . H6A H 0.2332 0.3721 0.2667 0.270 Uiso 1 1 calc R . . H6B H 0.1872 0.4143 0.1877 0.270 Uiso 1 1 calc R . . H6C H 0.1506 0.4078 0.2714 0.270 Uiso 1 1 calc R . . C7 C 0.1522(5) 0.5104(3) 0.0561(4) 0.139(3) Uani 1 1 d . . . H7A H 0.1406 0.5232 -0.0076 0.208 Uiso 1 1 calc R . . H7B H 0.0895 0.5016 0.0574 0.208 Uiso 1 1 calc R . . H7C H 0.1939 0.4811 0.0697 0.208 Uiso 1 1 calc R . . C8 C 0.3399(5) 0.5714(4) 0.1493(5) 0.168(4) Uani 1 1 d . . . H8A H 0.3303 0.5830 0.0854 0.252 Uiso 1 1 calc R . . H8B H 0.3784 0.5410 0.1643 0.252 Uiso 1 1 calc R . . H8C H 0.3749 0.5964 0.1975 0.252 Uiso 1 1 calc R . . C9 C 0.1377(6) 0.6177(3) 0.1146(5) 0.141(3) Uani 1 1 d . . . H9A H 0.1274 0.6273 0.0493 0.212 Uiso 1 1 calc R . . H9B H 0.1717 0.6441 0.1597 0.212 Uiso 1 1 calc R . . H9C H 0.0742 0.6115 0.1163 0.212 Uiso 1 1 calc R . . C10 C 0.2921(3) 0.56772(15) 0.6035(3) 0.0406(10) Uani 1 1 d . . . H10A H 0.3402 0.5928 0.6065 0.061 Uiso 1 1 calc R . . H10B H 0.2851 0.5439 0.5530 0.061 Uiso 1 1 calc R . . H10C H 0.3146 0.5508 0.6656 0.061 Uiso 1 1 calc R . . C11 C 0.1182(3) 0.72474(16) 0.6268(4) 0.0654(15) Uani 1 1 d . . . H11A H 0.1400 0.7521 0.6724 0.098 Uiso 1 1 calc R . . H11B H 0.0523 0.7145 0.6176 0.098 Uiso 1 1 calc R . . H11C H 0.1169 0.7352 0.5649 0.098 Uiso 1 1 calc R . . C12 C 0.2498(4) 0.68854(19) 0.9222(4) 0.0776(17) Uani 1 1 d . . . H12A H 0.2459 0.6752 0.9801 0.116 Uiso 1 1 calc R . . H12B H 0.2100 0.7184 0.9020 0.116 Uiso 1 1 calc R . . H12C H 0.3181 0.6964 0.9363 0.116 Uiso 1 1 calc R . . C13 C 0.0689(4) 0.6263(2) 0.7957(4) 0.0774(17) Uani 1 1 d . . . H13A H 0.0655 0.6143 0.8546 0.116 Uiso 1 1 calc R . . H13B H 0.0439 0.6010 0.7457 0.116 Uiso 1 1 calc R . . H13C H 0.0290 0.6561 0.7736 0.116 Uiso 1 1 calc R . . C14 C 0.2743(4) 0.58191(18) 0.8618(4) 0.0686(15) Uani 1 1 d . . . H14A H 0.2712 0.5702 0.9211 0.103 Uiso 1 1 calc R . . H14B H 0.3427 0.5880 0.8738 0.103 Uiso 1 1 calc R . . H14C H 0.2464 0.5570 0.8114 0.103 Uiso 1 1 calc R . . C15 C 0.3751(5) 0.7667(2) 0.7595(6) 0.120(3) Uani 1 1 d . . . H15A H 0.4401 0.7805 0.7745 0.180 Uiso 1 1 calc R . . H15B H 0.3636 0.7660 0.8180 0.180 Uiso 1 1 calc R . . H15C H 0.3250 0.7870 0.7106 0.180 Uiso 1 1 calc R . . C16 C 0.4678(3) 0.6626(2) 0.8068(4) 0.0768(17) Uani 1 1 d . . . H16A H 0.5323 0.6763 0.8193 0.115 Uiso 1 1 calc R . . H16B H 0.4638 0.6287 0.7837 0.115 Uiso 1 1 calc R . . H16C H 0.4582 0.6630 0.8664 0.115 Uiso 1 1 calc R . . C17 C 0.3964(4) 0.7042(2) 0.6010(4) 0.0806(17) Uani 1 1 d . . . H17A H 0.4627 0.7171 0.6195 0.121 Uiso 1 1 calc R . . H17B H 0.3489 0.7258 0.5527 0.121 Uiso 1 1 calc R . . H17C H 0.3919 0.6712 0.5740 0.121 Uiso 1 1 calc R . . C18 C -0.1084(3) 0.65311(16) 0.4717(3) 0.0559(13) Uani 1 1 d . . . H18A H -0.1769 0.6608 0.4599 0.067 Uiso 1 1 calc R A . H18B H -0.0628 0.6810 0.4983 0.067 Uiso 1 1 calc R . . C19 C -0.1569(6) 0.6383(3) 0.1220(4) 0.134(3) Uani 1 1 d . A . H19A H -0.0915 0.6529 0.1434 0.201 Uiso 1 1 calc R . . H19B H -0.2022 0.6551 0.0637 0.201 Uiso 1 1 calc R . . H19C H -0.1539 0.6034 0.1081 0.201 Uiso 1 1 calc R . . C20 C -0.2846(7) 0.7580(3) 0.1029(7) 0.181(4) Uani 1 1 d . . . H20A H -0.2919 0.7936 0.1052 0.272 Uiso 1 1 calc R A . H20B H -0.3495 0.7427 0.0715 0.272 Uiso 1 1 calc R . . H20C H -0.2461 0.7503 0.0664 0.272 Uiso 1 1 calc R . . C21 C -0.0946(5) 0.7632(2) 0.2921(8) 0.187(5) Uani 1 1 d . . . H21A H -0.1032 0.7987 0.2950 0.281 Uiso 1 1 calc R A . H21B H -0.0563 0.7564 0.2550 0.281 Uiso 1 1 calc R . . H21C H -0.0600 0.7502 0.3575 0.281 Uiso 1 1 calc R . . C22 C -0.2974(5) 0.7503(3) 0.2975(6) 0.131(3) Uani 1 1 d . . . H22A H -0.3020 0.7862 0.2996 0.197 Uiso 1 1 calc R A . H22B H -0.2677 0.7373 0.3633 0.197 Uiso 1 1 calc R . . H22C H -0.3632 0.7364 0.2633 0.197 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 Li1 0.036(4) 0.035(4) 0.041(4) 0.011(3) 0.016(3) -0.003(3) Li2 0.035(4) 0.029(4) 0.041(4) -0.001(3) 0.018(3) -0.004(3) Li3 0.024(4) 0.040(4) 0.048(4) 0.003(3) 0.015(3) -0.001(3) O1 0.0270(14) 0.0307(14) 0.0391(16) 0.0039(13) 0.0132(12) -0.0011(12) O2 0.0270(14) 0.0299(14) 0.0350(15) -0.0033(13) 0.0125(12) -0.0046(11) O3 0.0226(14) 0.0356(15) 0.0407(16) -0.0025(13) 0.0139(12) -0.0040(12) Si1 0.0293(6) 0.0324(6) 0.0401(7) 0.0035(6) 0.0133(5) -0.0048(5) Si2 0.0270(6) 0.0399(7) 0.0344(6) -0.0015(6) 0.0146(5) -0.0063(5) Si3 0.0320(7) 0.0778(10) 0.0451(7) -0.0127(7) 0.0224(6) -0.0131(6) Si4 0.0537(10) 0.0835(12) 0.1481(18) -0.0161(13) 0.0462(11) 0.0136(9) Si5 0.0601(10) 0.1678(19) 0.0503(9) -0.0128(11) 0.0329(8) -0.0418(11) Si6 0.0283(6) 0.0281(6) 0.0389(7) -0.0021(5) 0.0143(5) -0.0046(5) Si7 0.0354(7) 0.0295(6) 0.0490(8) -0.0071(6) 0.0121(6) -0.0047(5) Si8 0.0610(9) 0.0448(8) 0.0510(8) -0.0119(7) 0.0259(7) -0.0005(6) Si9 0.0438(8) 0.0469(8) 0.0735(10) -0.0063(7) 0.0155(7) -0.0175(6) Si10 0.0288(6) 0.0314(6) 0.0466(7) 0.0050(6) 0.0137(5) -0.0008(5) Si11 0.0443(8) 0.0578(9) 0.0663(9) 0.0277(8) 0.0156(7) 0.0116(7) Si12 0.0823(13) 0.0598(11) 0.1527(19) 0.0451(12) 0.0436(13) 0.0184(9) Si13 0.0411(17) 0.087(3) 0.096(4) 0.038(3) 0.008(2) 0.0010(16) C23 0.072(8) 0.32(3) 0.099(10) 0.070(13) 0.014(7) -0.063(12) C24 0.109(13) 0.071(11) 0.45(6) -0.05(2) 0.01(3) -0.020(9) C25 0.056(12) 0.18(2) 0.078(11) 0.058(13) 0.013(10) 0.001(12) Si14 0.046(3) 0.072(4) 0.065(4) 0.022(3) 0.016(3) 0.002(2) C23' 0.031(12) 0.064(14) 0.12(2) -0.023(14) -0.033(11) 0.012(10) C24' 0.051(10) 0.09(2) 0.127(18) 0.055(16) 0.004(12) -0.014(11) C25' 0.144(18) 0.087(14) 0.116(16) -0.032(12) 0.038(14) -0.017(12) C1 0.053(3) 0.049(3) 0.062(3) 0.010(3) 0.021(3) -0.013(2) C2 0.039(3) 0.060(3) 0.045(3) -0.004(2) 0.016(2) -0.009(2) C3 0.050(3) 0.119(5) 0.066(4) -0.025(3) 0.030(3) -0.030(3) C4 0.089(5) 0.203(9) 0.223(10) -0.051(8) 0.089(6) 0.042(6) C5 0.124(7) 0.101(6) 0.249(11) 0.074(6) 0.099(7) 0.058(5) C6 0.119(7) 0.070(5) 0.315(14) -0.045(7) 0.054(8) 0.004(4) C7 0.090(5) 0.270(11) 0.060(4) -0.053(5) 0.036(4) -0.043(6) C8 0.084(5) 0.362(14) 0.071(4) 0.008(6) 0.045(4) -0.073(7) C9 0.125(6) 0.183(8) 0.123(6) 0.090(6) 0.058(5) 0.022(6) C10 0.038(2) 0.040(3) 0.048(3) -0.001(2) 0.023(2) -0.002(2) C11 0.058(3) 0.035(3) 0.086(4) -0.006(3) 0.013(3) 0.002(2) C12 0.103(5) 0.065(4) 0.061(4) -0.017(3) 0.030(3) 0.004(3) C13 0.084(4) 0.080(4) 0.092(4) -0.013(3) 0.061(4) -0.012(3) C14 0.096(4) 0.054(3) 0.060(3) 0.006(3) 0.036(3) 0.002(3) C15 0.089(5) 0.060(4) 0.204(8) -0.052(5) 0.053(5) -0.044(3) C16 0.044(3) 0.111(5) 0.067(4) -0.005(3) 0.015(3) -0.011(3) C17 0.068(4) 0.083(4) 0.083(4) 0.022(3) 0.024(3) -0.030(3) C18 0.042(3) 0.048(3) 0.082(4) -0.017(3) 0.029(3) 0.000(2) C19 0.145(7) 0.182(8) 0.067(4) 0.041(5) 0.036(4) 0.073(6) C20 0.228(10) 0.107(6) 0.211(10) 0.113(7) 0.095(8) 0.072(7) C21 0.094(6) 0.062(4) 0.380(15) 0.072(7) 0.074(8) 0.000(4) C22 0.109(6) 0.121(6) 0.160(7) 0.000(5) 0.053(5) 0.057(5) _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 Li1 O2 1.886(7) . Li1 O3 1.888(7) 3_566 Li1 O1 1.979(7) . Li1 Li3 2.337(9) . Li1 Li2 2.348(9) . Li1 C18 2.661(8) . Li1 Si10 2.683(6) . Li1 Si6 3.052(6) . Li1 Li3 3.198(10) 3_566 Li1 Li2 3.283(9) 3_566 Li2 O1 1.864(7) . Li2 O3 1.895(7) 3_566 Li2 O2 1.988(7) 3_566 Li2 Li3 2.333(9) 3_566 Li2 C10 2.614(7) 3_566 Li2 Si6 2.671(6) 3_566 Li2 Si2 3.089(6) 3_566 Li2 Li3 3.262(9) . Li2 Li1 3.283(9) 3_566 Li3 O2 1.859(7) . Li3 O1 1.875(7) 3_566 Li3 O3 2.005(6) 3_566 Li3 Li2 2.333(9) 3_566 Li3 Si2 2.670(6) 3_566 Li3 C2 2.674(8) 3_566 Li3 Si10 3.063(7) 3_566 Li3 Li1 3.198(10) 3_566 O1 Si10 1.636(3) . O1 Li3 1.875(7) 3_566 O2 Si6 1.634(2) . O2 Li2 1.988(7) 3_566 O3 Si2 1.630(3) . O3 Li1 1.888(7) 3_566 O3 Li2 1.895(7) 3_566 O3 Li3 2.005(7) 3_566 O3 H3A 0.8500 . Si1 C1 1.902(4) . Si1 Si6 2.3711(18) . Si1 Si2 2.3719(16) . Si1 Si10 2.3786(16) . Si2 C2 1.897(4) . Si2 Si3 2.3606(16) . Si2 Li3 2.670(6) 3_566 Si2 Li2 3.088(6) 3_566 Si3 C3 1.900(5) . Si3 Si4 2.308(2) . Si3 Si5 2.355(2) . Si4 C6 1.831(8) . Si4 C4 1.859(6) . Si4 C5 1.863(9) . Si5 C7 1.860(7) . Si5 C8 1.868(6) . Si5 C9 1.880(8) . Si6 C10 1.893(4) . Si6 Si7 2.3637(16) . Si6 Li2 2.671(6) 3_566 Si7 C11 1.897(4) . Si7 Si8 2.3402(19) . Si7 Si9 2.3472(18) . Si8 C14 1.858(5) . Si8 C13 1.867(5) . Si8 C12 1.871(5) . Si9 C16 1.867(5) . Si9 C17 1.867(6) . Si9 C15 1.875(5) . Si10 C18 1.893(4) . Si10 Si11 2.3675(19) . Si10 Li3 3.063(7) 3_566 Si11 C19 1.894(6) . Si11 Si14 2.299(6) . Si11 Si12 2.354(2) . Si11 Si13 2.370(5) . Si12 C21 1.847(7) . Si12 C22 1.869(7) . Si12 C20 1.887(8) . Si13 C23 1.810(15) . Si13 C25 1.83(2) . Si13 C24 1.857(19) . C23 H23A 0.9600 . C23 H23B 0.9600 . C23 H23C 0.9600 . C24 H24A 0.9600 . C24 H24B 0.9600 . C24 H24C 0.9600 . C25 H25A 0.9600 . C25 H25B 0.9600 . C25 H25C 0.9600 . Si14 C25' 1.852(19) . Si14 C24' 1.906(19) . Si14 C23' 1.92(3) . C23' H23D 0.9600 . C23' H23E 0.9600 . C23' H23F 0.9600 . C24' H24D 0.9600 . C24' H24E 0.9600 . C24' H24F 0.9600 . C25' H25D 0.9600 . C25' H25E 0.9600 . C25' H25F 0.9600 . C1 H1A 0.9600 . C1 H1B 0.9600 . C1 H1C 0.9600 . C2 Li3 2.674(8) 3_566 C2 H2A 0.9600 . C2 H2B 0.9600 . C2 H2C 0.9600 . C3 H3B 0.9600 . C3 H3C 0.9600 . C3 H3D 0.9600 . C4 H4A 0.9600 . C4 H4B 0.9600 . C4 H4C 0.9600 . C5 H5A 0.9600 . C5 H5B 0.9600 . C5 H5C 0.9600 . C6 H6A 0.9600 . C6 H6B 0.9600 . C6 H6C 0.9600 . C7 H7A 0.9600 . C7 H7B 0.9600 . C7 H7C 0.9600 . C8 H8A 0.9600 . C8 H8B 0.9600 . C8 H8C 0.9600 . C9 H9A 0.9600 . C9 H9B 0.9600 . C9 H9C 0.9600 . C10 Li2 2.614(7) 3_566 C10 H10A 0.9600 . C10 H10B 0.9600 . C10 H10C 0.9600 . C11 H11A 0.9600 . C11 H11B 0.9600 . C11 H11C 0.9600 . C12 H12A 0.9600 . C12 H12B 0.9600 . C12 H12C 0.9600 . C13 H13A 0.9600 . C13 H13B 0.9600 . C13 H13C 0.9600 . C14 H14A 0.9600 . C14 H14B 0.9600 . C14 H14C 0.9600 . C15 H15A 0.9600 . C15 H15B 0.9600 . C15 H15C 0.9600 . C16 H16A 0.9600 . C16 H16B 0.9600 . C16 H16C 0.9600 . C17 H17A 0.9600 . C17 H17B 0.9600 . C17 H17C 0.9600 . C18 H18A 0.9700 . C18 H18B 0.9700 . C19 H19A 0.9600 . C19 H19B 0.9600 . C19 H19C 0.9600 . C20 H20A 0.9600 . C20 H20B 0.9600 . C20 H20C 0.9600 . C21 H21A 0.9600 . C21 H21B 0.9600 . C21 H21C 0.9600 . C22 H22A 0.9600 . C22 H22B 0.9600 . C22 H22C 0.9600 . 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 O2 Li1 O3 106.3(3) . 3_566 O2 Li1 O1 115.2(3) . . O3 Li1 O1 101.9(3) 3_566 . O2 Li1 Li3 50.9(2) . . O3 Li1 Li3 55.5(2) 3_566 . O1 Li1 Li3 121.4(4) . . O2 Li1 Li2 123.9(4) . . O3 Li1 Li2 51.8(2) 3_566 . O1 Li1 Li2 50.2(2) . . Li3 Li1 Li2 88.3(3) . . O2 Li1 C18 114.4(3) . . O3 Li1 C18 137.1(3) 3_566 . O1 Li1 C18 72.9(2) . . Li3 Li1 C18 161.7(4) . . Li2 Li1 C18 110.0(3) . . O2 Li1 Si10 105.2(3) . . O3 Li1 Si10 137.2(3) 3_566 . O1 Li1 Si10 37.39(13) . . Li3 Li1 Si10 144.2(3) . . Li2 Li1 Si10 86.5(3) . . C18 Li1 Si10 41.50(14) . . O2 Li1 Si6 27.60(12) . . O3 Li1 Si6 133.9(3) 3_566 . O1 Li1 Si6 102.3(2) . . Li3 Li1 Si6 78.5(2) . . Li2 Li1 Si6 135.4(3) . . C18 Li1 Si6 87.6(2) . . Si10 Li1 Si6 80.71(16) . . O2 Li1 Li3 90.6(3) . 3_566 O3 Li1 Li3 89.4(3) 3_566 3_566 O1 Li1 Li3 32.91(18) . 3_566 Li3 Li1 Li3 89.2(3) . 3_566 Li2 Li1 Li3 46.7(2) . 3_566 C18 Li1 Li3 102.8(3) . 3_566 Si10 Li1 Li3 62.06(18) . 3_566 Si6 Li1 Li3 90.3(2) . 3_566 O2 Li1 Li2 33.02(18) . 3_566 O3 Li1 Li2 91.6(3) 3_566 3_566 O1 Li1 Li2 90.7(3) . 3_566 Li3 Li1 Li2 45.3(2) . 3_566 Li2 Li1 Li2 91.5(3) . 3_566 C18 Li1 Li2 130.3(3) . 3_566 Si10 Li1 Li2 99.5(2) . 3_566 Si6 Li1 Li2 49.70(15) . 3_566 Li3 Li1 Li2 60.4(2) 3_566 3_566 O1 Li2 O3 106.1(3) . 3_566 O1 Li2 O2 101.8(3) . 3_566 O3 Li2 O2 112.5(3) 3_566 3_566 O1 Li2 Li3 51.6(2) . 3_566 O3 Li2 Li3 121.5(3) 3_566 3_566 O2 Li2 Li3 50.2(2) 3_566 3_566 O1 Li2 Li1 54.6(2) . . O3 Li2 Li1 51.5(2) 3_566 . O2 Li2 Li1 119.1(3) 3_566 . Li3 Li2 Li1 86.2(3) 3_566 . O1 Li2 C10 140.8(3) . 3_566 O3 Li2 C10 111.5(3) 3_566 3_566 O2 Li2 C10 74.0(2) 3_566 3_566 Li3 Li2 C10 112.9(3) 3_566 3_566 Li1 Li2 C10 160.5(3) . 3_566 O1 Li2 Si6 137.9(3) . 3_566 O3 Li2 Si6 102.3(3) 3_566 3_566 O2 Li2 Si6 37.58(13) 3_566 3_566 Li3 Li2 Si6 87.0(3) 3_566 3_566 Li1 Li2 Si6 141.4(3) . 3_566 C10 Li2 Si6 41.96(13) 3_566 3_566 O1 Li2 Si2 132.6(3) . 3_566 O3 Li2 Si2 26.53(12) 3_566 3_566 O2 Li2 Si2 100.3(2) 3_566 3_566 Li3 Li2 Si2 132.3(3) 3_566 3_566 Li1 Li2 Si2 78.0(2) . 3_566 C10 Li2 Si2 85.7(2) 3_566 3_566 Si6 Li2 Si2 78.89(16) 3_566 3_566 O1 Li2 Li3 90.4(3) . . O3 Li2 Li3 34.32(18) 3_566 . O2 Li2 Li3 86.9(2) 3_566 . Li3 Li2 Li3 87.7(3) 3_566 . Li1 Li2 Li3 45.7(2) . . C10 Li2 Li3 127.5(3) 3_566 . Si6 Li2 Li3 96.1(2) 3_566 . Si2 Li2 Li3 49.64(15) 3_566 . O1 Li2 Li1 88.8(3) . 3_566 O3 Li2 Li1 89.8(3) 3_566 3_566 O2 Li2 Li1 31.13(17) 3_566 3_566 Li3 Li2 Li1 45.4(2) 3_566 3_566 Li1 Li2 Li1 88.5(3) . 3_566 C10 Li2 Li1 102.0(2) 3_566 3_566 Si6 Li2 Li1 60.64(17) 3_566 3_566 Si2 Li2 Li1 89.0(2) 3_566 3_566 Li3 Li2 Li1 58.5(2) . 3_566 O2 Li3 O1 106.4(3) . 3_566 O2 Li3 O3 102.8(3) . 3_566 O1 Li3 O3 116.4(3) 3_566 3_566 O2 Li3 Li2 55.2(2) . 3_566 O1 Li3 Li2 51.2(2) 3_566 3_566 O3 Li3 Li2 124.0(4) 3_566 3_566 O2 Li3 Li1 51.9(2) . . O1 Li3 Li1 125.0(4) 3_566 . O3 Li3 Li1 50.8(2) 3_566 . Li2 Li3 Li1 89.4(3) 3_566 . O2 Li3 Si2 138.3(3) . 3_566 O1 Li3 Si2 105.0(3) 3_566 3_566 O3 Li3 Si2 37.51(13) 3_566 3_566 Li2 Li3 Si2 145.7(3) 3_566 3_566 Li1 Li3 Si2 87.4(2) . 3_566 O2 Li3 C2 137.0(3) . 3_566 O1 Li3 C2 113.9(3) 3_566 3_566 O3 Li3 C2 72.6(2) 3_566 3_566 Li2 Li3 C2 160.2(3) 3_566 3_566 Li1 Li3 C2 110.4(3) . 3_566 Si2 Li3 C2 41.58(13) 3_566 3_566 O2 Li3 Si10 133.6(3) . 3_566 O1 Li3 Si10 27.16(13) 3_566 3_566 O3 Li3 Si10 103.2(3) 3_566 3_566 Li2 Li3 Si10 78.3(2) 3_566 3_566 Li1 Li3 Si10 136.5(3) . 3_566 Si2 Li3 Si10 80.73(17) 3_566 3_566 C2 Li3 Si10 87.6(2) 3_566 3_566 O2 Li3 Li1 91.6(3) . 3_566 O1 Li3 Li1 34.98(19) 3_566 3_566 O3 Li3 Li1 90.3(3) 3_566 3_566 Li2 Li3 Li1 47.1(2) 3_566 3_566 Li1 Li3 Li1 90.8(3) . 3_566 Si2 Li3 Li1 98.8(2) 3_566 3_566 C2 Li3 Li1 130.4(3) 3_566 3_566 Si10 Li3 Li1 50.70(16) 3_566 3_566 O2 Li3 Li2 89.6(3) . . O1 Li3 Li2 93.2(3) 3_566 . O3 Li3 Li2 32.19(17) 3_566 . Li2 Li3 Li2 92.3(3) 3_566 . Li1 Li3 Li2 46.0(2) . . Si2 Li3 Li2 61.79(17) 3_566 . C2 Li3 Li2 102.2(2) 3_566 . Si10 Li3 Li2 92.5(2) 3_566 . Li1 Li3 Li2 61.1(2) 3_566 . Si10 O1 Li2 161.5(3) . . Si10 O1 Li3 121.3(2) . 3_566 Li2 O1 Li3 77.2(3) . 3_566 Si10 O1 Li1 95.4(2) . . Li2 O1 Li1 75.3(3) . . Li3 O1 Li1 112.1(3) 3_566 . Si6 O2 Li3 162.6(2) . . Si6 O2 Li1 120.1(2) . . Li3 O2 Li1 77.2(3) . . Si6 O2 Li2 94.5(2) . 3_566 Li3 O2 Li2 74.6(3) . 3_566 Li1 O2 Li2 115.9(3) . 3_566 Si2 O3 Li1 160.8(3) . 3_566 Si2 O3 Li2 122.2(2) . 3_566 Li1 O3 Li2 76.7(3) 3_566 3_566 Si2 O3 Li3 94.0(2) . 3_566 Li1 O3 Li3 73.7(3) 3_566 3_566 Li2 O3 Li3 113.5(3) 3_566 3_566 Si2 O3 H3A 108.9 . . Li1 O3 H3A 56.3 3_566 . Li2 O3 H3A 112.1 3_566 . Li3 O3 H3A 19.1 3_566 . C1 Si1 Si6 114.22(15) . . C1 Si1 Si2 116.34(16) . . Si6 Si1 Si2 101.52(6) . . C1 Si1 Si10 116.23(15) . . Si6 Si1 Si10 103.27(6) . . Si2 Si1 Si10 103.30(6) . . O3 Si2 C2 106.01(17) . . O3 Si2 Si3 116.84(11) . . C2 Si2 Si3 104.41(14) . . O3 Si2 Si1 105.00(10) . . C2 Si2 Si1 111.18(15) . . Si3 Si2 Si1 113.25(6) . . O3 Si2 Li3 48.52(17) . 3_566 C2 Si2 Li3 69.3(2) . 3_566 Si3 Si2 Li3 156.59(15) . 3_566 Si1 Si2 Li3 89.69(15) . 3_566 O3 Si2 Li2 31.28(14) . 3_566 C2 Si2 Li2 135.48(18) . 3_566 Si3 Si2 Li2 108.37(13) . 3_566 Si1 Si2 Li2 82.40(12) . 3_566 Li3 Si2 Li2 68.57(19) 3_566 3_566 C3 Si3 Si4 107.8(2) . . C3 Si3 Si5 104.00(18) . . Si4 Si3 Si5 111.02(9) . . C3 Si3 Si2 114.33(16) . . Si4 Si3 Si2 108.88(7) . . Si5 Si3 Si2 110.73(8) . . C6 Si4 C4 109.1(4) . . C6 Si4 C5 108.3(4) . . C4 Si4 C5 107.4(4) . . C6 Si4 Si3 111.4(3) . . C4 Si4 Si3 112.1(3) . . C5 Si4 Si3 108.5(2) . . C7 Si5 C8 107.1(3) . . C7 Si5 C9 108.1(4) . . C8 Si5 C9 109.4(4) . . C7 Si5 Si3 111.9(3) . . C8 Si5 Si3 106.8(2) . . C9 Si5 Si3 113.3(2) . . O2 Si6 C10 105.72(16) . . O2 Si6 Si7 114.96(10) . . C10 Si6 Si7 104.07(14) . . O2 Si6 Si1 105.01(10) . . C10 Si6 Si1 110.34(14) . . Si7 Si6 Si1 116.31(6) . . O2 Si6 Li2 47.92(16) . 3_566 C10 Si6 Li2 67.42(18) . 3_566 Si7 Si6 Li2 151.17(15) . 3_566 Si1 Si6 Li2 92.13(15) . 3_566 O2 Si6 Li1 32.33(15) . . C10 Si6 Li1 135.73(18) . . Si7 Si6 Li1 108.17(14) . . Si1 Si6 Li1 81.36(13) . . Li2 Si6 Li1 69.66(18) 3_566 . C11 Si7 Si8 109.27(18) . . C11 Si7 Si9 106.64(16) . . Si8 Si7 Si9 109.85(7) . . C11 Si7 Si6 114.65(16) . . Si8 Si7 Si6 103.56(6) . . Si9 Si7 Si6 112.81(7) . . C14 Si8 C13 107.4(2) . . C14 Si8 C12 109.9(2) . . C13 Si8 C12 108.6(2) . . C14 Si8 Si7 110.03(17) . . C13 Si8 Si7 108.87(19) . . C12 Si8 Si7 111.93(19) . . C16 Si9 C17 108.0(3) . . C16 Si9 C15 108.8(3) . . C17 Si9 C15 107.8(3) . . C16 Si9 Si7 111.56(18) . . C17 Si9 Si7 113.17(18) . . C15 Si9 Si7 107.4(2) . . O1 Si10 C18 105.28(17) . . O1 Si10 Si11 116.38(11) . . C18 Si10 Si11 105.55(15) . . O1 Si10 Si1 103.91(10) . . C18 Si10 Si1 110.31(15) . . Si11 Si10 Si1 115.02(7) . . O1 Si10 Li1 47.24(17) . . C18 Si10 Li1 68.6(2) . . Si11 Si10 Li1 154.70(15) . . Si1 Si10 Li1 89.57(14) . . O1 Si10 Li3 31.54(15) . 3_566 C18 Si10 Li3 134.29(19) . 3_566 Si11 Si10 Li3 109.10(14) . 3_566 Si1 Si10 Li3 80.71(12) . 3_566 Li1 Si10 Li3 67.2(2) . 3_566 C19 Si11 Si14 97.5(4) . . C19 Si11 Si12 103.0(3) . . Si14 Si11 Si12 116.0(2) . . C19 Si11 Si10 113.7(2) . . Si14 Si11 Si10 115.07(17) . . Si12 Si11 Si10 110.34(9) . . C19 Si11 Si13 118.6(4) . . Si14 Si11 Si13 21.41(12) . . Si12 Si11 Si13 104.67(18) . . Si10 Si11 Si13 106.03(16) . . C21 Si12 C22 109.8(4) . . C21 Si12 C20 108.9(4) . . C22 Si12 C20 106.4(4) . . C21 Si12 Si11 111.1(2) . . C22 Si12 Si11 112.3(3) . . C20 Si12 Si11 108.1(3) . . C23 Si13 C25 109.5(9) . . C23 Si13 C24 107.1(12) . . C25 Si13 C24 107.1(12) . . C23 Si13 Si11 113.5(5) . . C25 Si13 Si11 114.1(7) . . C24 Si13 Si11 105.1(8) . . Si13 C23 H23A 109.5 . . Si13 C23 H23B 109.5 . . H23A C23 H23B 109.5 . . Si13 C23 H23C 109.5 . . H23A C23 H23C 109.5 . . H23B C23 H23C 109.5 . . Si13 C24 H24A 109.5 . . Si13 C24 H24B 109.5 . . H24A C24 H24B 109.5 . . Si13 C24 H24C 109.5 . . H24A C24 H24C 109.5 . . H24B C24 H24C 109.5 . . Si13 C25 H25A 109.5 . . Si13 C25 H25B 109.5 . . H25A C25 H25B 109.5 . . Si13 C25 H25C 109.5 . . H25A C25 H25C 109.5 . . H25B C25 H25C 109.5 . . C25' Si14 C24' 109.2(10) . . C25' Si14 C23' 111.5(13) . . C24' Si14 C23' 106.2(14) . . C25' Si14 Si11 112.4(7) . . C24' Si14 Si11 109.1(7) . . C23' Si14 Si11 108.3(11) . . Si14 C23' H23D 109.5 . . Si14 C23' H23E 109.5 . . H23D C23' H23E 109.5 . . Si14 C23' H23F 109.5 . . H23D C23' H23F 109.5 . . H23E C23' H23F 109.5 . . Si14 C24' H24D 109.5 . . Si14 C24' H24E 109.5 . . H24D C24' H24E 109.5 . . Si14 C24' H24F 109.5 . . H24D C24' H24F 109.5 . . H24E C24' H24F 109.5 . . Si14 C25' H25D 109.5 . . Si14 C25' H25E 109.5 . . H25D C25' H25E 109.5 . . Si14 C25' H25F 109.5 . . H25D C25' H25F 109.5 . . H25E C25' H25F 109.5 . . Si1 C1 H1A 109.5 . . Si1 C1 H1B 109.5 . . H1A C1 H1B 109.5 . . Si1 C1 H1C 109.5 . . H1A C1 H1C 109.5 . . H1B C1 H1C 109.5 . . Si2 C2 Li3 69.10(19) . 3_566 Si2 C2 H2A 109.5 . . Li3 C2 H2A 104.7 3_566 . Si2 C2 H2B 109.5 . . Li3 C2 H2B 143.7 3_566 . H2A C2 H2B 109.5 . . Si2 C2 H2C 109.5 . . Li3 C2 H2C 45.4 3_566 . H2A C2 H2C 109.5 . . H2B C2 H2C 109.5 . . Si3 C3 H3B 109.5 . . Si3 C3 H3C 109.5 . . H3B C3 H3C 109.5 . . Si3 C3 H3D 109.5 . . H3B C3 H3D 109.5 . . H3C C3 H3D 109.5 . . Si4 C4 H4A 109.5 . . Si4 C4 H4B 109.5 . . H4A C4 H4B 109.5 . . Si4 C4 H4C 109.5 . . H4A C4 H4C 109.5 . . H4B C4 H4C 109.5 . . Si4 C5 H5A 109.5 . . Si4 C5 H5B 109.5 . . H5A C5 H5B 109.5 . . Si4 C5 H5C 109.5 . . H5A C5 H5C 109.5 . . H5B C5 H5C 109.5 . . Si4 C6 H6A 109.5 . . Si4 C6 H6B 109.5 . . H6A C6 H6B 109.5 . . Si4 C6 H6C 109.5 . . H6A C6 H6C 109.5 . . H6B C6 H6C 109.5 . . Si5 C7 H7A 109.5 . . Si5 C7 H7B 109.5 . . H7A C7 H7B 109.5 . . Si5 C7 H7C 109.5 . . H7A C7 H7C 109.5 . . H7B C7 H7C 109.5 . . Si5 C8 H8A 109.5 . . Si5 C8 H8B 109.5 . . H8A C8 H8B 109.5 . . Si5 C8 H8C 109.5 . . H8A C8 H8C 109.5 . . H8B C8 H8C 109.5 . . Si5 C9 H9A 109.5 . . Si5 C9 H9B 109.5 . . H9A C9 H9B 109.5 . . Si5 C9 H9C 109.5 . . H9A C9 H9C 109.5 . . H9B C9 H9C 109.5 . . Si6 C10 Li2 70.62(19) . 3_566 Si6 C10 H10A 109.5 . . Li2 C10 H10A 165.8 3_566 . Si6 C10 H10B 109.5 . . Li2 C10 H10B 58.8 3_566 . H10A C10 H10B 109.5 . . Si6 C10 H10C 109.5 . . Li2 C10 H10C 83.1 3_566 . H10A C10 H10C 109.5 . . H10B C10 H10C 109.5 . . Si7 C11 H11A 109.5 . . Si7 C11 H11B 109.5 . . H11A C11 H11B 109.5 . . Si7 C11 H11C 109.5 . . H11A C11 H11C 109.5 . . H11B C11 H11C 109.5 . . Si8 C12 H12A 109.5 . . Si8 C12 H12B 109.5 . . H12A C12 H12B 109.5 . . Si8 C12 H12C 109.5 . . H12A C12 H12C 109.5 . . H12B C12 H12C 109.5 . . Si8 C13 H13A 109.5 . . Si8 C13 H13B 109.5 . . H13A C13 H13B 109.5 . . Si8 C13 H13C 109.5 . . H13A C13 H13C 109.5 . . H13B C13 H13C 109.5 . . Si8 C14 H14A 109.5 . . Si8 C14 H14B 109.5 . . H14A C14 H14B 109.5 . . Si8 C14 H14C 109.5 . . H14A C14 H14C 109.5 . . H14B C14 H14C 109.5 . . Si9 C15 H15A 109.5 . . Si9 C15 H15B 109.5 . . H15A C15 H15B 109.5 . . Si9 C15 H15C 109.5 . . H15A C15 H15C 109.5 . . H15B C15 H15C 109.5 . . Si9 C16 H16A 109.5 . . Si9 C16 H16B 109.5 . . H16A C16 H16B 109.5 . . Si9 C16 H16C 109.5 . . H16A C16 H16C 109.5 . . H16B C16 H16C 109.5 . . Si9 C17 H17A 109.5 . . Si9 C17 H17B 109.5 . . H17A C17 H17B 109.5 . . Si9 C17 H17C 109.5 . . H17A C17 H17C 109.5 . . H17B C17 H17C 109.5 . . Si10 C18 Li1 69.9(2) . . Si10 C18 H18A 116.7 . . Li1 C18 H18A 116.7 . . Si10 C18 H18B 116.7 . . Li1 C18 H18B 116.7 . . H18A C18 H18B 113.7 . . Si11 C19 H19A 109.5 . . Si11 C19 H19B 109.5 . . H19A C19 H19B 109.5 . . Si11 C19 H19C 109.5 . . H19A C19 H19C 109.5 . . H19B C19 H19C 109.5 . . Si12 C20 H20A 109.5 . . Si12 C20 H20B 109.5 . . H20A C20 H20B 109.5 . . Si12 C20 H20C 109.5 . . H20A C20 H20C 109.5 . . H20B C20 H20C 109.5 . . Si12 C21 H21A 109.5 . . Si12 C21 H21B 109.5 . . H21A C21 H21B 109.5 . . Si12 C21 H21C 109.5 . . H21A C21 H21C 109.5 . . H21B C21 H21C 109.5 . . Si12 C22 H22A 109.5 . . Si12 C22 H22B 109.5 . . H22A C22 H22B 109.5 . . Si12 C22 H22C 109.5 . . H22A C22 H22C 109.5 . . H22B C22 H22C 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 O2 Li1 Li2 O1 -96.2(4) . . . . O3 Li1 Li2 O1 179.5(4) 3_566 . . . Li3 Li1 Li2 O1 -134.8(3) . . . . C18 Li1 Li2 O1 44.6(3) . . . . Si10 Li1 Li2 O1 9.79(15) . . . . Si6 Li1 Li2 O1 -63.2(4) . . . . Li3 Li1 Li2 O1 -44.3(2) 3_566 . . . Li2 Li1 Li2 O1 -89.6(2) 3_566 . . . O2 Li1 Li2 O3 84.3(4) . . . 3_566 O1 Li1 Li2 O3 -179.5(4) . . . 3_566 Li3 Li1 Li2 O3 45.7(2) . . . 3_566 C18 Li1 Li2 O3 -134.9(3) . . . 3_566 Si10 Li1 Li2 O3 -169.7(3) . . . 3_566 Si6 Li1 Li2 O3 117.3(4) . . . 3_566 Li3 Li1 Li2 O3 136.2(3) 3_566 . . 3_566 Li2 Li1 Li2 O3 90.9(3) 3_566 . . 3_566 O2 Li1 Li2 O2 -12.4(6) . . . 3_566 O3 Li1 Li2 O2 -96.8(4) 3_566 . . 3_566 O1 Li1 Li2 O2 83.8(4) . . . 3_566 Li3 Li1 Li2 O2 -51.0(4) . . . 3_566 C18 Li1 Li2 O2 128.4(3) . . . 3_566 Si10 Li1 Li2 O2 93.5(3) . . . 3_566 Si6 Li1 Li2 O2 20.6(6) . . . 3_566 Li3 Li1 Li2 O2 39.5(3) 3_566 . . 3_566 Li2 Li1 Li2 O2 -5.9(3) 3_566 . . 3_566 O2 Li1 Li2 Li3 -51.9(4) . . . 3_566 O3 Li1 Li2 Li3 -136.2(3) 3_566 . . 3_566 O1 Li1 Li2 Li3 44.3(2) . . . 3_566 Li3 Li1 Li2 Li3 -90.5(3) . . . 3_566 C18 Li1 Li2 Li3 88.9(3) . . . 3_566 Si10 Li1 Li2 Li3 54.1(2) . . . 3_566 Si6 Li1 Li2 Li3 -18.9(5) . . . 3_566 Li2 Li1 Li2 Li3 -45.4(2) 3_566 . . 3_566 O2 Li1 Li2 C10 116.6(10) . . . 3_566 O3 Li1 Li2 C10 32.3(10) 3_566 . . 3_566 O1 Li1 Li2 C10 -147.2(11) . . . 3_566 Li3 Li1 Li2 C10 78.0(10) . . . 3_566 C18 Li1 Li2 C10 -102.6(10) . . . 3_566 Si10 Li1 Li2 C10 -137.4(10) . . . 3_566 Si6 Li1 Li2 C10 149.6(8) . . . 3_566 Li3 Li1 Li2 C10 168.5(11) 3_566 . . 3_566 Li2 Li1 Li2 C10 123.1(10) 3_566 . . 3_566 O2 Li1 Li2 Si6 28.4(7) . . . 3_566 O3 Li1 Li2 Si6 -55.9(5) 3_566 . . 3_566 O1 Li1 Li2 Si6 124.6(5) . . . 3_566 Li3 Li1 Li2 Si6 -10.2(5) . . . 3_566 C18 Li1 Li2 Si6 169.2(4) . . . 3_566 Si10 Li1 Li2 Si6 134.4(4) . . . 3_566 Si6 Li1 Li2 Si6 61.4(7) . . . 3_566 Li3 Li1 Li2 Si6 80.3(5) 3_566 . . 3_566 Li2 Li1 Li2 Si6 35.0(4) 3_566 . . 3_566 O2 Li1 Li2 Si2 82.8(4) . . . 3_566 O3 Li1 Li2 Si2 -1.55(13) 3_566 . . 3_566 O1 Li1 Li2 Si2 179.0(3) . . . 3_566 Li3 Li1 Li2 Si2 44.2(2) . . . 3_566 C18 Li1 Li2 Si2 -136.4(3) . . . 3_566 Si10 Li1 Li2 Si2 -171.25(19) . . . 3_566 Si6 Li1 Li2 Si2 115.8(4) . . . 3_566 Li3 Li1 Li2 Si2 134.7(3) 3_566 . . 3_566 Li2 Li1 Li2 Si2 89.33(19) 3_566 . . 3_566 O2 Li1 Li2 Li3 38.6(3) . . . . O3 Li1 Li2 Li3 -45.7(2) 3_566 . . . O1 Li1 Li2 Li3 134.8(3) . . . . C18 Li1 Li2 Li3 179.4(4) . . . . Si10 Li1 Li2 Li3 144.6(3) . . . . Si6 Li1 Li2 Li3 71.6(4) . . . . Li3 Li1 Li2 Li3 90.5(3) 3_566 . . . Li2 Li1 Li2 Li3 45.2(2) 3_566 . . . O2 Li1 Li2 Li1 -6.5(3) . . . 3_566 O3 Li1 Li2 Li1 -90.9(3) 3_566 . . 3_566 O1 Li1 Li2 Li1 89.6(2) . . . 3_566 Li3 Li1 Li2 Li1 -45.2(2) . . . 3_566 C18 Li1 Li2 Li1 134.2(3) . . . 3_566 Si10 Li1 Li2 Li1 99.4(2) . . . 3_566 Si6 Li1 Li2 Li1 26.5(3) . . . 3_566 Li3 Li1 Li2 Li1 45.4(2) 3_566 . . 3_566 Li2 Li1 Li2 Li1 0.0 3_566 . . 3_566 O3 Li1 Li3 O2 -178.8(4) 3_566 . . . O1 Li1 Li3 O2 98.4(4) . . . . Li2 Li1 Li3 O2 138.1(4) . . . . C18 Li1 Li3 O2 -40.1(10) . . . . Si10 Li1 Li3 O2 56.5(5) . . . . Si6 Li1 Li3 O2 0.94(14) . . . . Li3 Li1 Li3 O2 91.4(3) 3_566 . . . Li2 Li1 Li3 O2 44.3(2) 3_566 . . . O2 Li1 Li3 O1 -83.6(4) . . . 3_566 O3 Li1 Li3 O1 97.5(4) 3_566 . . 3_566 O1 Li1 Li3 O1 14.8(6) . . . 3_566 Li2 Li1 Li3 O1 54.5(4) . . . 3_566 C18 Li1 Li3 O1 -123.7(10) . . . 3_566 Si10 Li1 Li3 O1 -27.1(8) . . . 3_566 Si6 Li1 Li3 O1 -82.7(4) . . . 3_566 Li3 Li1 Li3 O1 7.7(3) 3_566 . . 3_566 Li2 Li1 Li3 O1 -39.3(3) 3_566 . . 3_566 O2 Li1 Li3 O3 178.8(4) . . . 3_566 O1 Li1 Li3 O3 -82.7(4) . . . 3_566 Li2 Li1 Li3 O3 -43.0(2) . . . 3_566 C18 Li1 Li3 O3 138.8(11) . . . 3_566 Si10 Li1 Li3 O3 -124.6(6) . . . 3_566 Si6 Li1 Li3 O3 179.8(3) . . . 3_566 Li3 Li1 Li3 O3 -89.8(3) 3_566 . . 3_566 Li2 Li1 Li3 O3 -136.9(3) 3_566 . . 3_566 O2 Li1 Li3 Li2 -44.3(2) . . . 3_566 O3 Li1 Li3 Li2 136.9(3) 3_566 . . 3_566 O1 Li1 Li3 Li2 54.1(4) . . . 3_566 Li2 Li1 Li3 Li2 93.8(3) . . . 3_566 C18 Li1 Li3 Li2 -84.4(11) . . . 3_566 Si10 Li1 Li3 Li2 12.2(6) . . . 3_566 Si6 Li1 Li3 Li2 -43.4(2) . . . 3_566 Li3 Li1 Li3 Li2 47.1(2) 3_566 . . 3_566 O2 Li1 Li3 Si2 169.8(3) . . . 3_566 O3 Li1 Li3 Si2 -9.03(16) 3_566 . . 3_566 O1 Li1 Li3 Si2 -91.8(3) . . . 3_566 Li2 Li1 Li3 Si2 -52.1(2) . . . 3_566 C18 Li1 Li3 Si2 129.7(10) . . . 3_566 Si10 Li1 Li3 Si2 -133.6(5) . . . 3_566 Si6 Li1 Li3 Si2 170.7(2) . . . 3_566 Li3 Li1 Li3 Si2 -98.8(2) 3_566 . . 3_566 Li2 Li1 Li3 Si2 -145.9(3) 3_566 . . 3_566 O2 Li1 Li3 C2 134.4(4) . . . 3_566 O3 Li1 Li3 C2 -44.4(3) 3_566 . . 3_566 O1 Li1 Li3 C2 -127.1(3) . . . 3_566 Li2 Li1 Li3 C2 -87.5(3) . . . 3_566 C18 Li1 Li3 C2 94.3(11) . . . 3_566 Si10 Li1 Li3 C2 -169.0(4) . . . 3_566 Si6 Li1 Li3 C2 135.4(3) . . . 3_566 Li3 Li1 Li3 C2 -134.2(3) 3_566 . . 3_566 Li2 Li1 Li3 C2 178.7(4) 3_566 . . 3_566 O2 Li1 Li3 Si10 -116.5(4) . . . 3_566 O3 Li1 Li3 Si10 64.6(4) 3_566 . . 3_566 O1 Li1 Li3 Si10 -18.1(6) . . . 3_566 Li2 Li1 Li3 Si10 21.6(5) . . . 3_566 C18 Li1 Li3 Si10 -156.6(9) . . . 3_566 Si10 Li1 Li3 Si10 -60.0(7) . . . 3_566 Si6 Li1 Li3 Si10 -115.6(4) . . . 3_566 Li3 Li1 Li3 Si10 -25.1(3) 3_566 . . 3_566 Li2 Li1 Li3 Si10 -72.2(4) 3_566 . . 3_566 O2 Li1 Li3 Li1 -91.4(3) . . . 3_566 O3 Li1 Li3 Li1 89.8(3) 3_566 . . 3_566 O1 Li1 Li3 Li1 7.0(3) . . . 3_566 Li2 Li1 Li3 Li1 46.7(2) . . . 3_566 C18 Li1 Li3 Li1 -131.5(11) . . . 3_566 Si10 Li1 Li3 Li1 -34.8(5) . . . 3_566 Si6 Li1 Li3 Li1 -90.45(19) . . . 3_566 Li3 Li1 Li3 Li1 0.0 3_566 . . 3_566 Li2 Li1 Li3 Li1 -47.1(2) 3_566 . . 3_566 O2 Li1 Li3 Li2 -138.1(4) . . . . O3 Li1 Li3 Li2 43.0(2) 3_566 . . . O1 Li1 Li3 Li2 -39.7(3) . . . . C18 Li1 Li3 Li2 -178.2(12) . . . . Si10 Li1 Li3 Li2 -81.6(5) . . . . Si6 Li1 Li3 Li2 -137.2(3) . . . . Li3 Li1 Li3 Li2 -46.7(2) 3_566 . . . Li2 Li1 Li3 Li2 -93.8(3) 3_566 . . . O1 Li2 Li3 O2 3.6(3) . . . . O3 Li2 Li3 O2 -115.2(4) 3_566 . . . O2 Li2 Li3 O2 105.4(3) 3_566 . . . Li3 Li2 Li3 O2 55.2(2) 3_566 . . . Li1 Li2 Li3 O2 -31.7(3) . . . . C10 Li2 Li3 O2 172.6(3) 3_566 . . . Si6 Li2 Li3 O2 141.9(3) 3_566 . . . Si2 Li2 Li3 O2 -148.3(3) 3_566 . . . Li1 Li2 Li3 O2 92.0(3) 3_566 . . . O1 Li2 Li3 O1 -102.8(3) . . . 3_566 O3 Li2 Li3 O1 138.4(4) 3_566 . . 3_566 O2 Li2 Li3 O1 -1.0(3) 3_566 . . 3_566 Li3 Li2 Li3 O1 -51.2(2) 3_566 . . 3_566 Li1 Li2 Li3 O1 -138.1(4) . . . 3_566 C10 Li2 Li3 O1 66.2(4) 3_566 . . 3_566 Si6 Li2 Li3 O1 35.5(3) 3_566 . . 3_566 Si2 Li2 Li3 O1 105.3(3) 3_566 . . 3_566 Li1 Li2 Li3 O1 -14.4(2) 3_566 . . 3_566 O1 Li2 Li3 O3 118.8(4) . . . 3_566 O2 Li2 Li3 O3 -139.4(4) 3_566 . . 3_566 Li3 Li2 Li3 O3 170.4(5) 3_566 . . 3_566 Li1 Li2 Li3 O3 83.5(4) . . . 3_566 C10 Li2 Li3 O3 -72.2(4) 3_566 . . 3_566 Si6 Li2 Li3 O3 -102.9(3) 3_566 . . 3_566 Si2 Li2 Li3 O3 -33.1(2) 3_566 . . 3_566 Li1 Li2 Li3 O3 -152.8(4) 3_566 . . 3_566 O1 Li2 Li3 Li2 -51.6(2) . . . 3_566 O3 Li2 Li3 Li2 -170.4(5) 3_566 . . 3_566 O2 Li2 Li3 Li2 50.2(2) 3_566 . . 3_566 Li3 Li2 Li3 Li2 0.0 3_566 . . 3_566 Li1 Li2 Li3 Li2 -86.9(3) . . . 3_566 C10 Li2 Li3 Li2 117.4(4) 3_566 . . 3_566 Si6 Li2 Li3 Li2 86.7(3) 3_566 . . 3_566 Si2 Li2 Li3 Li2 156.5(3) 3_566 . . 3_566 Li1 Li2 Li3 Li2 36.8(2) 3_566 . . 3_566 O1 Li2 Li3 Li1 35.3(3) . . . . O3 Li2 Li3 Li1 -83.5(4) 3_566 . . . O2 Li2 Li3 Li1 137.1(4) 3_566 . . . Li3 Li2 Li3 Li1 86.9(3) 3_566 . . . C10 Li2 Li3 Li1 -155.7(4) 3_566 . . . Si6 Li2 Li3 Li1 173.6(3) 3_566 . . . Si2 Li2 Li3 Li1 -116.6(3) 3_566 . . . Li1 Li2 Li3 Li1 123.7(3) 3_566 . . . O1 Li2 Li3 Si2 151.9(3) . . . 3_566 O3 Li2 Li3 Si2 33.1(2) 3_566 . . 3_566 O2 Li2 Li3 Si2 -106.3(2) 3_566 . . 3_566 Li3 Li2 Li3 Si2 -156.5(3) 3_566 . . 3_566 Li1 Li2 Li3 Si2 116.6(3) . . . 3_566 C10 Li2 Li3 Si2 -39.1(3) 3_566 . . 3_566 Si6 Li2 Li3 Si2 -69.79(17) 3_566 . . 3_566 Li1 Li2 Li3 Si2 -119.7(2) 3_566 . . 3_566 O1 Li2 Li3 C2 141.9(3) . . . 3_566 O3 Li2 Li3 C2 23.1(3) 3_566 . . 3_566 O2 Li2 Li3 C2 -116.3(3) 3_566 . . 3_566 Li3 Li2 Li3 C2 -166.5(4) 3_566 . . 3_566 Li1 Li2 Li3 C2 106.6(3) . . . 3_566 C10 Li2 Li3 C2 -49.1(4) 3_566 . . 3_566 Si6 Li2 Li3 C2 -79.8(3) 3_566 . . 3_566 Si2 Li2 Li3 C2 -9.99(15) 3_566 . . 3_566 Li1 Li2 Li3 C2 -129.7(3) 3_566 . . 3_566 O1 Li2 Li3 Si10 -130.0(2) . . . 3_566 O3 Li2 Li3 Si10 111.2(3) 3_566 . . 3_566 O2 Li2 Li3 Si10 -28.2(2) 3_566 . . 3_566 Li3 Li2 Li3 Si10 -78.4(2) 3_566 . . 3_566 Li1 Li2 Li3 Si10 -165.3(3) . . . 3_566 C10 Li2 Li3 Si10 39.0(3) 3_566 . . 3_566 Si6 Li2 Li3 Si10 8.3(2) 3_566 . . 3_566 Si2 Li2 Li3 Si10 78.11(16) 3_566 . . 3_566 Li1 Li2 Li3 Si10 -41.58(17) 3_566 . . 3_566 O1 Li2 Li3 Li1 -88.4(3) . . . 3_566 O3 Li2 Li3 Li1 152.8(4) 3_566 . . 3_566 O2 Li2 Li3 Li1 13.40(19) 3_566 . . 3_566 Li3 Li2 Li3 Li1 -36.8(2) 3_566 . . 3_566 Li1 Li2 Li3 Li1 -123.7(3) . . . 3_566 C10 Li2 Li3 Li1 80.6(3) 3_566 . . 3_566 Si6 Li2 Li3 Li1 49.89(19) 3_566 . . 3_566 Si2 Li2 Li3 Li1 119.7(2) 3_566 . . 3_566 O3 Li2 O1 Si10 -60.8(9) 3_566 . . . O2 Li2 O1 Si10 -178.7(6) 3_566 . . . Li3 Li2 O1 Si10 -178.6(8) 3_566 . . . Li1 Li2 O1 Si10 -61.2(8) . . . . C10 Li2 O1 Si10 102.1(8) 3_566 . . . Si6 Li2 O1 Si10 168.7(5) 3_566 . . . Si2 Li2 O1 Si10 -62.6(10) 3_566 . . . Li3 Li2 O1 Si10 -91.8(8) . . . . Li1 Li2 O1 Si10 -150.2(7) 3_566 . . . O3 Li2 O1 Li3 117.7(4) 3_566 . . 3_566 O2 Li2 O1 Li3 -0.2(3) 3_566 . . 3_566 Li1 Li2 O1 Li3 117.3(3) . . . 3_566 C10 Li2 O1 Li3 -79.3(5) 3_566 . . 3_566 Si6 Li2 O1 Li3 -12.8(4) 3_566 . . 3_566 Si2 Li2 O1 Li3 115.9(4) 3_566 . . 3_566 Li3 Li2 O1 Li3 86.8(3) . . . 3_566 Li1 Li2 O1 Li3 28.3(3) 3_566 . . 3_566 O3 Li2 O1 Li1 0.4(3) 3_566 . . . O2 Li2 O1 Li1 -117.5(3) 3_566 . . . Li3 Li2 O1 Li1 -117.3(3) 3_566 . . . C10 Li2 O1 Li1 163.4(6) 3_566 . . . Si6 Li2 O1 Li1 -130.1(5) 3_566 . . . Si2 Li2 O1 Li1 -1.4(4) 3_566 . . . Li3 Li2 O1 Li1 -30.5(2) . . . . Li1 Li2 O1 Li1 -89.0(3) 3_566 . . . O2 Li1 O1 Si10 -82.0(3) . . . . O3 Li1 O1 Si10 163.4(3) 3_566 . . . Li3 Li1 O1 Si10 -140.0(3) . . . . Li2 Li1 O1 Si10 163.8(2) . . . . C18 Li1 O1 Si10 27.41(16) . . . . Si6 Li1 O1 Si10 -56.1(2) . . . . Li3 Li1 O1 Si10 -127.0(3) 3_566 . . . Li2 Li1 O1 Si10 -104.85(18) 3_566 . . . O2 Li1 O1 Li2 114.3(4) . . . . O3 Li1 O1 Li2 -0.4(3) 3_566 . . . Li3 Li1 O1 Li2 56.2(4) . . . . C18 Li1 O1 Li2 -136.4(3) . . . . Si10 Li1 O1 Li2 -163.8(2) . . . . Si6 Li1 O1 Li2 140.1(3) . . . . Li3 Li1 O1 Li2 69.3(3) 3_566 . . . Li2 Li1 O1 Li2 91.4(3) 3_566 . . . O2 Li1 O1 Li3 45.0(4) . . . 3_566 O3 Li1 O1 Li3 -69.7(4) 3_566 . . 3_566 Li3 Li1 O1 Li3 -13.0(5) . . . 3_566 Li2 Li1 O1 Li3 -69.3(3) . . . 3_566 C18 Li1 O1 Li3 154.4(3) . . . 3_566 Si10 Li1 O1 Li3 127.0(3) . . . 3_566 Si6 Li1 O1 Li3 70.9(3) . . . 3_566 Li2 Li1 O1 Li3 22.1(3) 3_566 . . 3_566 O1 Li3 O2 Si6 -52.3(10) 3_566 . . . O3 Li3 O2 Si6 -175.2(7) 3_566 . . . Li2 Li3 O2 Si6 -52.5(9) 3_566 . . . Li1 Li3 O2 Si6 -174.2(9) . . . . Si2 Li3 O2 Si6 170.4(5) 3_566 . . . C2 Li3 O2 Si6 106.8(8) 3_566 . . . Si10 Li3 O2 Si6 -52.5(11) 3_566 . . . Li1 Li3 O2 Si6 -84.5(9) 3_566 . . . Li2 Li3 O2 Si6 -145.5(8) . . . . O1 Li3 O2 Li1 121.9(4) 3_566 . . . O3 Li3 O2 Li1 -0.9(3) 3_566 . . . Li2 Li3 O2 Li1 121.8(3) 3_566 . . . Si2 Li3 O2 Li1 -15.4(5) 3_566 . . . C2 Li3 O2 Li1 -78.9(5) 3_566 . . . Si10 Li3 O2 Li1 121.7(4) 3_566 . . . Li1 Li3 O2 Li1 89.8(3) 3_566 . . . Li2 Li3 O2 Li1 28.7(3) . . . . O1 Li3 O2 Li2 0.2(3) 3_566 . . 3_566 O3 Li3 O2 Li2 -122.7(4) 3_566 . . 3_566 Li1 Li3 O2 Li2 -121.8(3) . . . 3_566 Si2 Li3 O2 Li2 -137.2(5) 3_566 . . 3_566 C2 Li3 O2 Li2 159.3(5) 3_566 . . 3_566 Si10 Li3 O2 Li2 0.0(4) 3_566 . . 3_566 Li1 Li3 O2 Li2 -32.0(2) 3_566 . . 3_566 Li2 Li3 O2 Li2 -93.1(3) . . . 3_566 O3 Li1 O2 Si6 179.0(2) 3_566 . . . O1 Li1 O2 Si6 66.9(4) . . . . Li3 Li1 O2 Si6 178.0(3) . . . . Li2 Li1 O2 Si6 124.5(3) . . . . C18 Li1 O2 Si6 -14.8(4) . . . . Si10 Li1 O2 Si6 28.4(4) . . . . Li3 Li1 O2 Si6 89.5(3) 3_566 . . . Li2 Li1 O2 Si6 112.4(3) 3_566 . . . O3 Li1 O2 Li3 1.0(3) 3_566 . . . O1 Li1 O2 Li3 -111.1(4) . . . . Li2 Li1 O2 Li3 -53.6(4) . . . . C18 Li1 O2 Li3 167.2(4) . . . . Si10 Li1 O2 Li3 -149.6(3) . . . . Si6 Li1 O2 Li3 -178.0(3) . . . . Li3 Li1 O2 Li3 -88.5(3) 3_566 . . . Li2 Li1 O2 Li3 -65.6(3) 3_566 . . . O3 Li1 O2 Li2 66.6(4) 3_566 . . 3_566 O1 Li1 O2 Li2 -45.5(4) . . . 3_566 Li3 Li1 O2 Li2 65.6(3) . . . 3_566 Li2 Li1 O2 Li2 12.0(6) . . . 3_566 C18 Li1 O2 Li2 -127.2(3) . . . 3_566 Si10 Li1 O2 Li2 -84.0(3) . . . 3_566 Si6 Li1 O2 Li2 -112.4(3) . . . 3_566 Li3 Li1 O2 Li2 -22.9(3) 3_566 . . 3_566 Li1 O3 Si2 C2 7.0(8) 3_566 . . . Li2 O3 Si2 C2 -163.0(3) 3_566 . . . Li3 O3 Si2 C2 -41.9(3) 3_566 . . . Li1 O3 Si2 Si3 -108.8(8) 3_566 . . . Li2 O3 Si2 Si3 81.2(3) 3_566 . . . Li3 O3 Si2 Si3 -157.7(2) 3_566 . . . Li1 O3 Si2 Si1 124.7(8) 3_566 . . . Li2 O3 Si2 Si1 -45.2(3) 3_566 . . . Li3 O3 Si2 Si1 75.9(2) 3_566 . . . Li1 O3 Si2 Li3 48.9(8) 3_566 . . 3_566 Li2 O3 Si2 Li3 -121.1(3) 3_566 . . 3_566 Li1 O3 Si2 Li2 169.9(9) 3_566 . . 3_566 Li3 O3 Si2 Li2 121.1(3) 3_566 . . 3_566 C1 Si1 Si2 O3 163.82(18) . . . . Si6 Si1 Si2 O3 39.20(11) . . . . Si10 Si1 Si2 O3 -67.59(11) . . . . C1 Si1 Si2 C2 -82.0(2) . . . . Si6 Si1 Si2 C2 153.41(15) . . . . Si10 Si1 Si2 C2 46.62(16) . . . . C1 Si1 Si2 Si3 35.22(18) . . . . Si6 Si1 Si2 Si3 -89.40(7) . . . . Si10 Si1 Si2 Si3 163.82(6) . . . . C1 Si1 Si2 Li3 -149.6(2) . . . 3_566 Si6 Si1 Si2 Li3 85.80(15) . . . 3_566 Si10 Si1 Si2 Li3 -20.99(15) . . . 3_566 C1 Si1 Si2 Li2 142.0(2) . . . 3_566 Si6 Si1 Si2 Li2 17.38(12) . . . 3_566 Si10 Si1 Si2 Li2 -89.41(13) . . . 3_566 O3 Si2 Si3 C3 -94.7(2) . . . . C2 Si2 Si3 C3 148.6(3) . . . . Si1 Si2 Si3 C3 27.5(2) . . . . Li3 Si2 Si3 C3 -140.3(4) 3_566 . . . Li2 Si2 Si3 C3 -61.9(2) 3_566 . . . O3 Si2 Si3 Si4 25.94(14) . . . . C2 Si2 Si3 Si4 -90.76(17) . . . . Si1 Si2 Si3 Si4 148.15(8) . . . . Li3 Si2 Si3 Si4 -19.7(4) 3_566 . . . Li2 Si2 Si3 Si4 58.67(15) 3_566 . . . O3 Si2 Si3 Si5 148.26(12) . . . . C2 Si2 Si3 Si5 31.57(17) . . . . Si1 Si2 Si3 Si5 -89.52(9) . . . . Li3 Si2 Si3 Si5 102.7(4) 3_566 . . . Li2 Si2 Si3 Si5 -179.01(14) 3_566 . . . C3 Si3 Si4 C6 179.9(4) . . . . Si5 Si3 Si4 C6 -66.8(4) . . . . Si2 Si3 Si4 C6 55.4(4) . . . . C3 Si3 Si4 C4 -57.6(4) . . . . Si5 Si3 Si4 C4 55.7(3) . . . . Si2 Si3 Si4 C4 177.8(3) . . . . C3 Si3 Si4 C5 60.8(3) . . . . Si5 Si3 Si4 C5 174.1(3) . . . . Si2 Si3 Si4 C5 -63.8(3) . . . . C3 Si3 Si5 C7 157.8(3) . . . . Si4 Si3 Si5 C7 42.1(3) . . . . Si2 Si3 Si5 C7 -79.0(3) . . . . C3 Si3 Si5 C8 40.8(4) . . . . Si4 Si3 Si5 C8 -74.8(4) . . . . Si2 Si3 Si5 C8 164.1(3) . . . . C3 Si3 Si5 C9 -79.7(3) . . . . Si4 Si3 Si5 C9 164.6(3) . . . . Si2 Si3 Si5 C9 43.5(3) . . . . Li3 O2 Si6 C10 12.4(9) . . . . Li1 O2 Si6 C10 -161.1(3) . . . . Li2 O2 Si6 C10 -37.7(3) 3_566 . . . Li3 O2 Si6 Si7 -101.8(9) . . . . Li1 O2 Si6 Si7 84.7(3) . . . . Li2 O2 Si6 Si7 -151.8(2) 3_566 . . . Li3 O2 Si6 Si1 129.1(9) . . . . Li1 O2 Si6 Si1 -44.4(3) . . . . Li2 O2 Si6 Si1 79.0(2) 3_566 . . . Li3 O2 Si6 Li2 50.1(9) . . . 3_566 Li1 O2 Si6 Li2 -123.4(4) . . . 3_566 Li3 O2 Si6 Li1 173.5(10) . . . . Li2 O2 Si6 Li1 123.4(4) 3_566 . . . C1 Si1 Si6 O2 167.12(19) . . . . Si2 Si1 Si6 O2 -66.85(11) . . . . Si10 Si1 Si6 O2 39.96(11) . . . . C1 Si1 Si6 C10 -79.4(2) . . . . Si2 Si1 Si6 C10 46.64(15) . . . . Si10 Si1 Si6 C10 153.45(14) . . . . C1 Si1 Si6 Si7 38.81(18) . . . . Si2 Si1 Si6 Si7 164.84(6) . . . . Si10 Si1 Si6 Si7 -88.35(7) . . . . C1 Si1 Si6 Li2 -146.1(2) . . . 3_566 Si2 Si1 Si6 Li2 -20.04(14) . . . 3_566 Si10 Si1 Si6 Li2 86.77(14) . . . 3_566 C1 Si1 Si6 Li1 144.9(2) . . . . Si2 Si1 Si6 Li1 -89.09(13) . . . . Si10 Si1 Si6 Li1 17.72(13) . . . . O3 Li1 Si6 O2 -1.3(3) 3_566 . . . O1 Li1 Si6 O2 -121.6(4) . . . . Li3 Li1 Si6 O2 -1.6(2) . . . . Li2 Li1 Si6 O2 -77.1(5) . . . . C18 Li1 Si6 O2 166.5(4) . . . . Si10 Li1 Si6 O2 -152.3(4) . . . . Li3 Li1 Si6 O2 -90.7(3) 3_566 . . . Li2 Li1 Si6 O2 -41.3(3) 3_566 . . . O2 Li1 Si6 C10 26.5(4) . . . . O3 Li1 Si6 C10 25.2(6) 3_566 . . . O1 Li1 Si6 C10 -95.1(3) . . . . Li3 Li1 Si6 C10 25.0(4) . . . . Li2 Li1 Si6 C10 -50.5(5) . . . . C18 Li1 Si6 C10 -167.0(2) . . . . Si10 Li1 Si6 C10 -125.8(2) . . . . Li3 Li1 Si6 C10 -64.2(3) 3_566 . . . Li2 Li1 Si6 C10 -14.8(3) 3_566 . . . O2 Li1 Si6 Si7 -108.2(3) . . . . O3 Li1 Si6 Si7 -109.5(4) 3_566 . . . O1 Li1 Si6 Si7 130.2(2) . . . . Li3 Li1 Si6 Si7 -109.7(2) . . . . Li2 Li1 Si6 Si7 174.8(4) . . . . C18 Li1 Si6 Si7 58.3(2) . . . . Si10 Li1 Si6 Si7 99.53(14) . . . . Li3 Li1 Si6 Si7 161.13(15) 3_566 . . . Li2 Li1 Si6 Si7 -149.50(16) 3_566 . . . O2 Li1 Si6 Si1 136.9(3) . . . . O3 Li1 Si6 Si1 135.6(4) 3_566 . . . O1 Li1 Si6 Si1 15.3(2) . . . . Li3 Li1 Si6 Si1 135.3(2) . . . . Li2 Li1 Si6 Si1 59.8(4) . . . . C18 Li1 Si6 Si1 -56.61(17) . . . . Si10 Li1 Si6 Si1 -15.43(12) . . . . Li3 Li1 Si6 Si1 46.17(16) 3_566 . . . Li2 Li1 Si6 Si1 95.54(16) 3_566 . . . O2 Li1 Si6 Li2 41.3(3) . . . 3_566 O3 Li1 Si6 Li2 40.0(4) 3_566 . . 3_566 O1 Li1 Si6 Li2 -80.3(3) . . . 3_566 Li3 Li1 Si6 Li2 39.8(2) . . . 3_566 Li2 Li1 Si6 Li2 -35.7(5) . . . 3_566 C18 Li1 Si6 Li2 -152.2(3) . . . 3_566 Si10 Li1 Si6 Li2 -111.0(2) . . . 3_566 Li3 Li1 Si6 Li2 -49.4(2) 3_566 . . 3_566 O2 Si6 Si7 C11 -93.7(2) . . . . C10 Si6 Si7 C11 151.2(2) . . . . Si1 Si6 Si7 C11 29.6(2) . . . . Li2 Si6 Si7 C11 -140.3(3) 3_566 . . . Li1 Si6 Si7 C11 -59.6(2) . . . . O2 Si6 Si7 Si8 25.26(12) . . . . C10 Si6 Si7 Si8 -89.87(14) . . . . Si1 Si6 Si7 Si8 148.55(6) . . . . Li2 Si6 Si7 Si8 -21.3(3) 3_566 . . . Li1 Si6 Si7 Si8 59.36(14) . . . . O2 Si6 Si7 Si9 143.98(11) . . . . C10 Si6 Si7 Si9 28.84(15) . . . . Si1 Si6 Si7 Si9 -92.74(8) . . . . Li2 Si6 Si7 Si9 97.4(3) 3_566 . . . Li1 Si6 Si7 Si9 178.07(14) . . . . C11 Si7 Si8 C14 171.7(2) . . . . Si9 Si7 Si8 C14 -71.6(2) . . . . Si6 Si7 Si8 C14 49.1(2) . . . . C11 Si7 Si8 C13 54.2(2) . . . . Si9 Si7 Si8 C13 170.88(19) . . . . Si6 Si7 Si8 C13 -68.38(19) . . . . C11 Si7 Si8 C12 -65.8(3) . . . . Si9 Si7 Si8 C12 50.8(2) . . . . Si6 Si7 Si8 C12 171.5(2) . . . . C11 Si7 Si9 C16 155.8(3) . . . . Si8 Si7 Si9 C16 37.5(2) . . . . Si6 Si7 Si9 C16 -77.5(2) . . . . C11 Si7 Si9 C17 -82.1(3) . . . . Si8 Si7 Si9 C17 159.6(2) . . . . Si6 Si7 Si9 C17 44.6(2) . . . . C11 Si7 Si9 C15 36.7(3) . . . . Si8 Si7 Si9 C15 -81.6(3) . . . . Si6 Si7 Si9 C15 163.4(3) . . . . Li2 O1 Si10 C18 18.5(8) . . . . Li3 O1 Si10 C18 -159.8(3) 3_566 . . . Li1 O1 Si10 C18 -39.9(3) . . . . Li2 O1 Si10 Si11 -98.0(8) . . . . Li3 O1 Si10 Si11 83.7(3) 3_566 . . . Li1 O1 Si10 Si11 -156.3(2) . . . . Li2 O1 Si10 Si1 134.5(8) . . . . Li3 O1 Si10 Si1 -43.8(3) 3_566 . . . Li1 O1 Si10 Si1 76.1(2) . . . . Li2 O1 Si10 Li1 58.4(8) . . . . Li3 O1 Si10 Li1 -120.0(3) 3_566 . . . Li2 O1 Si10 Li3 178.4(9) . . . 3_566 Li1 O1 Si10 Li3 120.0(3) . . . 3_566 C1 Si1 Si10 O1 168.64(19) . . . . Si6 Si1 Si10 O1 -65.48(11) . . . . Si2 Si1 Si10 O1 39.98(11) . . . . C1 Si1 Si10 C18 -78.9(2) . . . . Si6 Si1 Si10 C18 46.93(16) . . . . Si2 Si1 Si10 C18 152.40(16) . . . . C1 Si1 Si10 Si11 40.28(19) . . . . Si6 Si1 Si10 Si11 166.16(6) . . . . Si2 Si1 Si10 Si11 -88.38(8) . . . . C1 Si1 Si10 Li1 -145.9(2) . . . . Si6 Si1 Si10 Li1 -20.01(15) . . . . Si2 Si1 Si10 Li1 85.45(15) . . . . C1 Si1 Si10 Li3 147.1(2) . . . 3_566 Si6 Si1 Si10 Li3 -87.01(14) . . . 3_566 Si2 Si1 Si10 Li3 18.45(14) . . . 3_566 O2 Li1 Si10 O1 111.8(4) . . . . O3 Li1 Si10 O1 -24.3(4) 3_566 . . . Li3 Li1 Si10 O1 69.7(5) . . . . Li2 Li1 Si10 O1 -12.42(19) . . . . C18 Li1 Si10 O1 -138.4(3) . . . . Si6 Li1 Si10 O1 124.7(2) . . . . Li3 Li1 Si10 O1 29.43(19) 3_566 . . . Li2 Li1 Si10 O1 78.5(2) 3_566 . . . O2 Li1 Si10 C18 -109.8(3) . . . . O3 Li1 Si10 C18 114.1(5) 3_566 . . . O1 Li1 Si10 C18 138.4(3) . . . . Li3 Li1 Si10 C18 -151.9(6) . . . . Li2 Li1 Si10 C18 126.0(3) . . . . Si6 Li1 Si10 C18 -96.9(2) . . . . Li3 Li1 Si10 C18 167.8(2) 3_566 . . . Li2 Li1 Si10 C18 -143.1(3) 3_566 . . . O2 Li1 Si10 Si11 169.14(17) . . . . O3 Li1 Si10 Si11 32.9(8) 3_566 . . . O1 Li1 Si10 Si11 57.3(4) . . . . Li3 Li1 Si10 Si11 127.0(5) . . . . Li2 Li1 Si10 Si11 44.9(5) . . . . C18 Li1 Si10 Si11 -81.1(4) . . . . Si6 Li1 Si10 Si11 -178.0(3) . . . . Li3 Li1 Si10 Si11 86.7(4) 3_566 . . . Li2 Li1 Si10 Si11 135.8(3) 3_566 . . . O2 Li1 Si10 Si1 2.3(3) . . . . O3 Li1 Si10 Si1 -133.9(5) 3_566 . . . O1 Li1 Si10 Si1 -109.53(18) . . . . Li3 Li1 Si10 Si1 -39.8(5) . . . . Li2 Li1 Si10 Si1 -122.0(2) . . . . C18 Li1 Si10 Si1 112.07(16) . . . . Si6 Li1 Si10 Si1 15.20(11) . . . . Li3 Li1 Si10 Si1 -80.10(14) 3_566 . . . Li2 Li1 Si10 Si1 -31.03(18) 3_566 . . . O2 Li1 Si10 Li3 82.4(3) . . . 3_566 O3 Li1 Si10 Li3 -53.8(4) 3_566 . . 3_566 O1 Li1 Si10 Li3 -29.43(19) . . . 3_566 Li3 Li1 Si10 Li3 40.3(6) . . . 3_566 Li2 Li1 Si10 Li3 -41.9(2) . . . 3_566 C18 Li1 Si10 Li3 -167.8(2) . . . 3_566 Si6 Li1 Si10 Li3 95.30(18) . . . 3_566 Li2 Li1 Si10 Li3 49.1(2) 3_566 . . 3_566 O1 Si10 Si11 C19 -94.3(3) . . . . C18 Si10 Si11 C19 149.3(3) . . . . Si1 Si10 Si11 C19 27.5(3) . . . . Li1 Si10 Si11 C19 -137.9(5) . . . . Li3 Si10 Si11 C19 -61.0(3) 3_566 . . . O1 Si10 Si11 Si14 16.9(3) . . . . C18 Si10 Si11 Si14 -99.4(3) . . . . Si1 Si10 Si11 Si14 138.8(3) . . . . Li1 Si10 Si11 Si14 -26.7(5) . . . . Li3 Si10 Si11 Si14 50.3(3) 3_566 . . . O1 Si10 Si11 Si12 150.51(12) . . . . C18 Si10 Si11 Si12 34.18(17) . . . . Si1 Si10 Si11 Si12 -87.65(9) . . . . Li1 Si10 Si11 Si12 106.9(4) . . . . Li3 Si10 Si11 Si12 -176.11(14) 3_566 . . . O1 Si10 Si11 Si13 37.7(3) . . . . C18 Si10 Si11 Si13 -78.6(3) . . . . Si1 Si10 Si11 Si13 159.5(2) . . . . Li1 Si10 Si11 Si13 -5.9(4) . . . . Li3 Si10 Si11 Si13 71.1(3) 3_566 . . . C19 Si11 Si12 C21 -73.7(5) . . . . Si14 Si11 Si12 C21 -178.9(5) . . . . Si10 Si11 Si12 C21 48.0(4) . . . . Si13 Si11 Si12 C21 161.7(4) . . . . C19 Si11 Si12 C22 162.9(3) . . . . Si14 Si11 Si12 C22 57.7(4) . . . . Si10 Si11 Si12 C22 -75.4(3) . . . . Si13 Si11 Si12 C22 38.2(4) . . . . C19 Si11 Si12 C20 45.8(4) . . . . Si14 Si11 Si12 C20 -59.4(4) . . . . Si10 Si11 Si12 C20 167.5(3) . . . . Si13 Si11 Si12 C20 -78.8(4) . . . . C19 Si11 Si13 C23 171.8(8) . . . . Si14 Si11 Si13 C23 160.9(10) . . . . Si12 Si11 Si13 C23 -74.1(7) . . . . Si10 Si11 Si13 C23 42.6(7) . . . . C19 Si11 Si13 C25 -61.8(11) . . . . Si14 Si11 Si13 C25 -72.7(12) . . . . Si12 Si11 Si13 C25 52.3(11) . . . . Si10 Si11 Si13 C25 168.9(10) . . . . C19 Si11 Si13 C24 55.2(11) . . . . Si14 Si11 Si13 C24 44.3(12) . . . . Si12 Si11 Si13 C24 169.2(11) . . . . Si10 Si11 Si13 C24 -74.1(11) . . . . C19 Si11 Si14 C25' 14.6(8) . . . . Si12 Si11 Si14 C25' 123.0(8) . . . . Si10 Si11 Si14 C25' -106.0(8) . . . . Si13 Si11 Si14 C25' -175.1(11) . . . . C19 Si11 Si14 C24' 135.8(9) . . . . Si12 Si11 Si14 C24' -115.7(9) . . . . Si10 Si11 Si14 C24' 15.2(10) . . . . Si13 Si11 Si14 C24' -53.8(10) . . . . C19 Si11 Si14 C23' -109.0(13) . . . . Si12 Si11 Si14 C23' -0.5(13) . . . . Si10 Si11 Si14 C23' 130.4(12) . . . . Si13 Si11 Si14 C23' 61.4(13) . . . . O3 Si2 C2 Li3 32.3(2) . . . 3_566 Si3 Si2 C2 Li3 156.31(16) . . . 3_566 Si1 Si2 C2 Li3 -81.23(18) . . . 3_566 Li2 Si2 C2 Li3 19.8(3) 3_566 . . 3_566 O2 Si6 C10 Li2 29.42(19) . . . 3_566 Si7 Si6 C10 Li2 150.91(16) . . . 3_566 Si1 Si6 C10 Li2 -83.62(17) . . . 3_566 Li1 Si6 C10 Li2 15.1(3) . . . 3_566 O1 Si10 C18 Li1 30.36(19) . . . . Si11 Si10 C18 Li1 154.01(16) . . . . Si1 Si10 C18 Li1 -81.17(17) . . . . Li3 Si10 C18 Li1 15.8(3) 3_566 . . . O2 Li1 C18 Si10 85.5(3) . . . . O3 Li1 C18 Si10 -114.2(5) 3_566 . . . O1 Li1 C18 Si10 -24.95(16) . . . . Li3 Li1 C18 Si10 118.8(11) . . . . Li2 Li1 C18 Si10 -59.3(3) . . . . Si6 Li1 C18 Si10 78.72(17) . . . . Li3 Li1 C18 Si10 -11.0(2) 3_566 . . . Li2 Li1 C18 Si10 50.9(3) 3_566 . . . # eof _chemical_name_common ; 3,5-Lithium oxy-1,1,1,2,3,4,5,6,7,7,7-undecamethyl-2,6- bis(trimethylsilyl)-4-(1'lithium oxy-1',2',3',3',3'-pentamethyl-2'- trimethylsilyl-trisilanyl)heptasilane ;