# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_S42 _database_code_depnum_ccdc_archive 'CCDC 883190' _audit_creation_method 'manual edited SHELXL-97 .cif file' _chemical_compound_source 'synthetical product' _chemical_name_systematic ; tetradecalithium-tetrakis[2,6-dimesitylphenyl-disulfido-silanolate] dichloride-2-n-pentane ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C96 H100 Cl2 Li14 O4 S8 Si4, 2(C5 H12)' _chemical_formula_sum 'C106 H124 Cl2 Li14 O4 S8 Si4' _chemical_formula_weight 1999.04 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.929(3) _cell_length_b 16.604(3) _cell_length_c 24.310(4) _cell_angle_alpha 98.031(14) _cell_angle_beta 94.466(15) _cell_angle_gamma 96.054(15) _cell_volume 5511.6(18) _cell_formula_units_Z 2 _cell_measurement_temperature 95(2) _cell_measurement_reflns_used 67 _cell_measurement_theta_min 12.48 _cell_measurement_theta_max 16.72 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.205 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2104 _exptl_absorpt_coefficient_mu 0.302 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.899 _exptl_absorpt_correction_T_max 0.948 _exptl_absorpt_process_details 'Parkin, S., Moezzi, B. and Hope H. (1995) J. Appl. Cryst. 28, 53-56' _exptl_special_details ; ? ; _diffrn_ambient_temperature 95(2) _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type Stoe _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1.80 _diffrn_reflns_number 23361 _diffrn_reflns_av_R_equivalents 0.0352 _diffrn_reflns_av_sigmaI/netI 0.0787 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 26.00 _reflns_number_total 21637 _reflns_number_gt 15880 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'local software' _computing_cell_refinement 'local software' _computing_data_reduction 'local software' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Johnson, 1965)' _computing_publication_material 'SHELXL-97 (Sheldrick, 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. The non-hydrogen atoms were refined with anisotropic displacement parameters without any constraints. The H atoms of the phenyl rings were put at the external bisector of the C-C-C angle at a C-H distance of 0.95 \%A and common isotropic displacement parameters were refined for the H atoms of the same phenyl group (AFIX 43 of SHELXL-97). The H atoms of the methyl groups C24, C39, and C98 are disordered over two orientations and were refined with site occupation factors of 0.5 at two positions rotated from each other by 60 \% with common isotropic displacement parameters for the H atoms and idealized geometry with tetrahedral angles, enabling rotation around the X-C bond, and C-H distances of 0.98 \%A (AFIX 127 of SHELXL-97). The H atoms of the other methyl groups were refined with common isotropic displacement parameters for the H atoms of the same group and idealized geometry with tetrahedral angles, enabling rotation around the X-C bond, and C-H distances of 0.98 \%A (AFIX 137 of SHELXL-97). The H atoms of the CH~2~ groups of the solvent molecules (n-pentane) were refined with common isotropic displacement parameters for the H atoms of the same group and idealized geometry with approximately tetrahedral angles and C-H distances of 0.99 \%A (AFIX 23 of SHELXL-97). ; _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^)+(0.0285P)^2^+3.8450P] 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 refU _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21637 _refine_ls_number_parameters 1313 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0791 _refine_ls_R_factor_gt 0.0506 _refine_ls_wR_factor_ref 0.1192 _refine_ls_wR_factor_gt 0.1054 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _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 1.02006(5) 0.54190(4) 0.73753(3) 0.01505(16) Uani 1 1 d . . . S11 S 0.87740(5) 0.48364(4) 0.71524(3) 0.02033(16) Uani 1 1 d . . . S12 S 1.03496(5) 0.57263(4) 0.82526(3) 0.01921(15) Uani 1 1 d . . . O1 O 1.03076(13) 0.62530(11) 0.71045(8) 0.0157(4) Uani 1 1 d . . . C1 C 1.1183(2) 0.47402(16) 0.71619(12) 0.0177(6) Uani 1 1 d . . . C2 C 1.1912(2) 0.49888(17) 0.68284(12) 0.0197(6) Uani 1 1 d . . . C3 C 1.2693(2) 0.45424(19) 0.67430(14) 0.0287(7) Uani 1 1 d . . . H3 H 1.3177 0.4730 0.6521 0.027(5) Uiso 1 1 calc R . . C4 C 1.2784(2) 0.3838(2) 0.69708(15) 0.0342(8) Uani 1 1 d . . . H4 H 1.3327 0.3546 0.6913 0.027(5) Uiso 1 1 calc R . . C5 C 1.2069(2) 0.35656(19) 0.72850(14) 0.0282(7) Uani 1 1 d . . . H5 H 1.2118 0.3076 0.7440 0.027(5) Uiso 1 1 calc R . . C6 C 1.1278(2) 0.39943(17) 0.73790(12) 0.0197(6) Uani 1 1 d . . . C7 C 1.19172(19) 0.57112(17) 0.65233(12) 0.0189(6) Uani 1 1 d . . . C8 C 1.2506(2) 0.64450(18) 0.67429(13) 0.0243(7) Uani 1 1 d . . . C9 C 1.2545(2) 0.70903(19) 0.64323(14) 0.0295(8) Uani 1 1 d . . . H9 H 1.2947 0.7584 0.6577 0.036(7) Uiso 1 1 calc R . . C10 C 1.2015(2) 0.7034(2) 0.59172(15) 0.0337(8) Uani 1 1 d . . . C11 C 1.1441(2) 0.6302(2) 0.57089(14) 0.0310(8) Uani 1 1 d . . . H11 H 1.1073 0.6254 0.5358 0.036(7) Uiso 1 1 calc R . . C12 C 1.1390(2) 0.56385(18) 0.60005(13) 0.0242(7) Uani 1 1 d . . . C13 C 1.3054(2) 0.6541(2) 0.73105(14) 0.0313(8) Uani 1 1 d . . . H131 H 1.3655 0.6287 0.7281 0.054(7) Uiso 1 1 calc R . . H132 H 1.2654 0.6274 0.7563 0.054(7) Uiso 1 1 calc R . . H133 H 1.3208 0.7125 0.7457 0.054(7) Uiso 1 1 calc R . . C14 C 1.2033(3) 0.7749(2) 0.55981(18) 0.0532(12) Uani 1 1 d . . . H141 H 1.1539 0.7623 0.5279 0.050(10) Uiso 0.50 1 calc PR . . H142 H 1.2674 0.7852 0.5465 0.050(10) Uiso 0.50 1 calc PR . . H143 H 1.1897 0.8236 0.5843 0.050(10) Uiso 0.50 1 calc PR . . H144 H 1.2534 0.8184 0.5779 0.050(10) Uiso 0.50 1 calc PR . . H145 H 1.1399 0.7956 0.5593 0.050(10) Uiso 0.50 1 calc PR . . H146 H 1.2176 0.7572 0.5215 0.050(10) Uiso 0.50 1 calc PR . . C15 C 1.0761(3) 0.4855(2) 0.57586(14) 0.0381(9) Uani 1 1 d . . . H151 H 1.0426 0.4921 0.5401 0.077(8) Uiso 1 1 calc R . . H152 H 1.0282 0.4725 0.6017 0.077(8) Uiso 1 1 calc R . . H153 H 1.1167 0.4408 0.5700 0.077(8) Uiso 1 1 calc R . . C16 C 1.0536(2) 0.36015(16) 0.77014(12) 0.0193(6) Uani 1 1 d . . . C17 C 1.0700(2) 0.36621(17) 0.82860(13) 0.0234(7) Uani 1 1 d . . . C18 C 1.0012(2) 0.32834(18) 0.85766(13) 0.0269(7) Uani 1 1 d . . . H18 H 1.0117 0.3340 0.8972 0.022(6) Uiso 1 1 calc R . . C19 C 0.9171(2) 0.28229(18) 0.83088(14) 0.0293(7) Uani 1 1 d . . . C20 C 0.9039(2) 0.27339(17) 0.77308(14) 0.0272(7) Uani 1 1 d . . . H20 H 0.8475 0.2410 0.7541 0.022(6) Uiso 1 1 calc R . . C21 C 0.9710(2) 0.31068(17) 0.74222(13) 0.0226(6) Uani 1 1 d . . . C22 C 1.1616(2) 0.4124(2) 0.85967(14) 0.0324(8) Uani 1 1 d . . . H221 H 1.1513 0.4274 0.8990 0.049(6) Uiso 1 1 calc R . . H222 H 1.1790 0.4621 0.8434 0.049(6) Uiso 1 1 calc R . . H223 H 1.2143 0.3777 0.8568 0.049(6) Uiso 1 1 calc R . . C23 C 0.8422(3) 0.2438(2) 0.86408(16) 0.0393(9) Uani 1 1 d . . . H231 H 0.8717 0.2054 0.8855 0.054(7) Uiso 1 1 calc R . . H232 H 0.7879 0.2143 0.8386 0.054(7) Uiso 1 1 calc R . . H233 H 0.8186 0.2866 0.8897 0.054(7) Uiso 1 1 calc R . . C24 C 0.9552(2) 0.29515(19) 0.67904(13) 0.0294(7) Uani 1 1 d . . . H241 H 0.9949 0.3375 0.6638 0.032(8) Uiso 0.50 1 calc PR . . H242 H 0.8866 0.2967 0.6672 0.032(8) Uiso 0.50 1 calc PR . . H243 H 0.9739 0.2412 0.6653 0.032(8) Uiso 0.50 1 calc PR . . H244 H 0.9087 0.2461 0.6671 0.032(8) Uiso 0.50 1 calc PR . . H245 H 1.0170 0.2869 0.6636 0.032(8) Uiso 0.50 1 calc PR . . H246 H 0.9297 0.3424 0.6656 0.032(8) Uiso 0.50 1 calc PR . . Si2 Si 0.79136(5) 0.70999(5) 0.62348(3) 0.01566(16) Uani 1 1 d . . . S21 S 0.93653(5) 0.72353(4) 0.60378(3) 0.01883(15) Uani 1 1 d . . . S22 S 0.76213(5) 0.82603(4) 0.66177(3) 0.02014(16) Uani 1 1 d . . . O2 O 0.78154(13) 0.64816(11) 0.66908(8) 0.0159(4) Uani 1 1 d . . . C26 C 0.70964(19) 0.66853(17) 0.55608(12) 0.0191(6) Uani 1 1 d . . . C27 C 0.6575(2) 0.58913(18) 0.54787(12) 0.0225(6) Uani 1 1 d . . . C28 C 0.6123(2) 0.5545(2) 0.49550(13) 0.0300(8) Uani 1 1 d . . . H28 H 0.5818 0.4997 0.4904 0.045(6) Uiso 1 1 calc R . . C29 C 0.6107(2) 0.5975(2) 0.45081(14) 0.0342(8) Uani 1 1 d . . . H29 H 0.5786 0.5734 0.4155 0.045(6) Uiso 1 1 calc R . . C30 C 0.6571(2) 0.6769(2) 0.45873(13) 0.0312(8) Uani 1 1 d . . . H30 H 0.6557 0.7077 0.4286 0.045(6) Uiso 1 1 calc R . . C31 C 0.7058(2) 0.71212(19) 0.50992(12) 0.0231(6) Uani 1 1 d . . . C32 C 0.6391(2) 0.53906(18) 0.59333(12) 0.0206(6) Uani 1 1 d . . . C33 C 0.6850(2) 0.46895(18) 0.59779(13) 0.0264(7) Uani 1 1 d . . . C34 C 0.6616(2) 0.42174(19) 0.63902(14) 0.0304(7) Uani 1 1 d . . . H34 H 0.6934 0.3744 0.6421 0.040(7) Uiso 1 1 calc R . . C35 C 0.5933(2) 0.4419(2) 0.67580(14) 0.0308(7) Uani 1 1 d . . . C36 C 0.5475(2) 0.51074(19) 0.67001(13) 0.0277(7) Uani 1 1 d . . . H36 H 0.5002 0.5250 0.6946 0.040(7) Uiso 1 1 calc R . . C37 C 0.5681(2) 0.55947(18) 0.62959(12) 0.0227(6) Uani 1 1 d . . . C38 C 0.7621(2) 0.4460(2) 0.56004(15) 0.0364(8) Uani 1 1 d . . . H381 H 0.8037 0.4110 0.5777 0.057(7) Uiso 1 1 calc R . . H382 H 0.8014 0.4958 0.5537 0.057(7) Uiso 1 1 calc R . . H383 H 0.7311 0.4164 0.5243 0.057(7) Uiso 1 1 calc R . . C39 C 0.5725(3) 0.3915(2) 0.72171(16) 0.0457(10) Uani 1 1 d . . . H391 H 0.5877 0.3355 0.7106 0.062(12) Uiso 0.50 1 calc PR . . H392 H 0.5038 0.3902 0.7282 0.062(12) Uiso 0.50 1 calc PR . . H393 H 0.6125 0.4161 0.7561 0.062(12) Uiso 0.50 1 calc PR . . H394 H 0.5483 0.4257 0.7526 0.062(12) Uiso 0.50 1 calc PR . . H395 H 0.6322 0.3711 0.7351 0.062(12) Uiso 0.50 1 calc PR . . H396 H 0.5235 0.3451 0.7072 0.062(12) Uiso 0.50 1 calc PR . . C40 C 0.5164(2) 0.6339(2) 0.62551(14) 0.0313(8) Uani 1 1 d . . . H401 H 0.4633 0.6337 0.6497 0.058(7) Uiso 1 1 calc R . . H402 H 0.4902 0.6330 0.5868 0.058(7) Uiso 1 1 calc R . . H403 H 0.5621 0.6835 0.6374 0.058(7) Uiso 1 1 calc R . . C41 C 0.7472(2) 0.79924(19) 0.51224(12) 0.0226(6) Uani 1 1 d . . . C42 C 0.8344(2) 0.81982(19) 0.48909(12) 0.0241(7) Uani 1 1 d . . . C43 C 0.8677(2) 0.9017(2) 0.48992(13) 0.0291(7) Uani 1 1 d . . . H43 H 0.9270 0.9154 0.4747 0.034(7) Uiso 1 1 calc R . . C44 C 0.8173(2) 0.9643(2) 0.51222(13) 0.0299(7) Uani 1 1 d . . . C45 C 0.7294(2) 0.9429(2) 0.53256(13) 0.0297(7) Uani 1 1 d . . . H45 H 0.6933 0.9851 0.5472 0.034(7) Uiso 1 1 calc R . . C46 C 0.6923(2) 0.8617(2) 0.53221(12) 0.0251(7) Uani 1 1 d . . . C47 C 0.8898(2) 0.7538(2) 0.46227(13) 0.0291(7) Uani 1 1 d . . . H471 H 0.8540 0.7271 0.4270 0.044(6) Uiso 1 1 calc R . . H472 H 0.8975 0.7131 0.4874 0.044(6) Uiso 1 1 calc R . . H473 H 0.9539 0.7783 0.4550 0.044(6) Uiso 1 1 calc R . . C48 C 0.8567(3) 1.0527(2) 0.51413(16) 0.0419(9) Uani 1 1 d . . . H481 H 0.8029 1.0860 0.5124 0.060(7) Uiso 1 1 calc R . . H482 H 0.8947 1.0582 0.4823 0.060(7) Uiso 1 1 calc R . . H483 H 0.8984 1.0714 0.5489 0.060(7) Uiso 1 1 calc R . . C49 C 0.5943(2) 0.8419(2) 0.55237(14) 0.0326(8) Uani 1 1 d . . . H491 H 0.5635 0.8922 0.5599 0.061(7) Uiso 1 1 calc R . . H492 H 0.6019 0.8175 0.5867 0.061(7) Uiso 1 1 calc R . . H493 H 0.5535 0.8030 0.5237 0.061(7) Uiso 1 1 calc R . . Si3 Si 0.72368(5) 0.72929(5) 0.83859(3) 0.01524(16) Uani 1 1 d . . . S31 S 0.66848(5) 0.61638(4) 0.78940(3) 0.01898(15) Uani 1 1 d . . . S32 S 0.83414(5) 0.70455(4) 0.89652(3) 0.01851(15) Uani 1 1 d . . . O3 O 0.77202(13) 0.78802(11) 0.79817(8) 0.0153(4) Uani 1 1 d . . . C51 C 0.62737(19) 0.78077(17) 0.87799(12) 0.0177(6) Uani 1 1 d . . . C52 C 0.60332(19) 0.85936(17) 0.86904(12) 0.0184(6) Uani 1 1 d . . . C53 C 0.5386(2) 0.89899(17) 0.90157(12) 0.0220(6) Uani 1 1 d . . . H53 H 0.5240 0.9517 0.8951 0.030(5) Uiso 1 1 calc R . . C54 C 0.4958(2) 0.86339(18) 0.94266(13) 0.0238(7) Uani 1 1 d . . . H54 H 0.4527 0.8914 0.9647 0.030(5) Uiso 1 1 calc R . . C55 C 0.5162(2) 0.78624(18) 0.95144(12) 0.0213(6) Uani 1 1 d . . . H55 H 0.4863 0.7609 0.9795 0.030(5) Uiso 1 1 calc R . . C56 C 0.58008(19) 0.74512(17) 0.91978(12) 0.0177(6) Uani 1 1 d . . . C57 C 0.6404(2) 0.90703(16) 0.82567(12) 0.0179(6) Uani 1 1 d . . . C58 C 0.7192(2) 0.96856(16) 0.83925(12) 0.0196(6) Uani 1 1 d . . . C59 C 0.7466(2) 1.01671(17) 0.79943(13) 0.0234(7) Uani 1 1 d . . . H59 H 0.8003 1.0580 0.8086 0.037(7) Uiso 1 1 calc R . . C60 C 0.6972(2) 1.00603(18) 0.74630(13) 0.0253(7) Uani 1 1 d . . . C61 C 0.6197(2) 0.94479(18) 0.73364(13) 0.0242(7) Uani 1 1 d . . . H61 H 0.5853 0.9368 0.6976 0.037(7) Uiso 1 1 calc R . . C62 C 0.5909(2) 0.89488(17) 0.77211(13) 0.0216(6) Uani 1 1 d . . . C63 C 0.7767(2) 0.98042(19) 0.89581(13) 0.0280(7) Uani 1 1 d . . . H631 H 0.8343 1.0199 0.8960 0.089(9) Uiso 1 1 calc R . . H632 H 0.7968 0.9279 0.9034 0.089(9) Uiso 1 1 calc R . . H633 H 0.7363 1.0011 0.9246 0.089(9) Uiso 1 1 calc R . . C64 C 0.7293(3) 1.0579(2) 0.70308(15) 0.0385(9) Uani 1 1 d . . . H641 H 0.7206 1.0243 0.6662 0.067(8) Uiso 1 1 calc R . . H642 H 0.7978 1.0794 0.7121 0.067(8) Uiso 1 1 calc R . . H643 H 0.6901 1.1035 0.7029 0.067(8) Uiso 1 1 calc R . . C65 C 0.5104(2) 0.82529(18) 0.75560(13) 0.0275(7) Uani 1 1 d . . . H651 H 0.4830 0.8264 0.7174 0.042(6) Uiso 1 1 calc R . . H652 H 0.4596 0.8313 0.7811 0.042(6) Uiso 1 1 calc R . . H653 H 0.5363 0.7731 0.7576 0.042(6) Uiso 1 1 calc R . . C66 C 0.5934(2) 0.66122(17) 0.93394(12) 0.0182(6) Uani 1 1 d . . . C67 C 0.5368(2) 0.59106(17) 0.90385(12) 0.0206(6) Uani 1 1 d . . . C68 C 0.5482(2) 0.51466(18) 0.91985(13) 0.0252(7) Uani 1 1 d . . . H68 H 0.5115 0.4672 0.8990 0.029(6) Uiso 1 1 calc R . . C69 C 0.6109(2) 0.50567(19) 0.96499(14) 0.0266(7) Uani 1 1 d . . . C70 C 0.6630(2) 0.57599(18) 0.99546(13) 0.0252(7) Uani 1 1 d . . . H70 H 0.7056 0.5711 1.0270 0.029(6) Uiso 1 1 calc R . . C71 C 0.6544(2) 0.65350(18) 0.98105(12) 0.0223(6) Uani 1 1 d . . . C72 C 0.4613(2) 0.59632(19) 0.85710(13) 0.0272(7) Uani 1 1 d . . . H721 H 0.3981 0.5995 0.8719 0.052(7) Uiso 1 1 calc R . . H722 H 0.4577 0.5475 0.8289 0.052(7) Uiso 1 1 calc R . . H723 H 0.4790 0.6453 0.8401 0.052(7) Uiso 1 1 calc R . . C73 C 0.6232(3) 0.42235(19) 0.98030(15) 0.0357(8) Uani 1 1 d . . . H731 H 0.5602 0.3886 0.9752 0.060(7) Uiso 1 1 calc R . . H732 H 0.6496 0.4281 1.0194 0.060(7) Uiso 1 1 calc R . . H733 H 0.6679 0.3961 0.9563 0.060(7) Uiso 1 1 calc R . . C74 C 0.7105(2) 0.72765(19) 1.01706(13) 0.0283(7) Uani 1 1 d . . . H741 H 0.6663 0.7570 1.0397 0.056(7) Uiso 1 1 calc R . . H742 H 0.7409 0.7640 0.9932 0.056(7) Uiso 1 1 calc R . . H743 H 0.7609 0.7101 1.0416 0.056(7) Uiso 1 1 calc R . . Si4 Si 1.07504(5) 0.86533(4) 0.81069(3) 0.01432(16) Uani 1 1 d . . . S41 S 1.13414(5) 0.83049(4) 0.73448(3) 0.01834(15) Uani 1 1 d . . . S42 S 0.96260(5) 0.93600(4) 0.79184(3) 0.01896(15) Uani 1 1 d . . . O4 O 1.02790(13) 0.78327(11) 0.83150(8) 0.0153(4) Uani 1 1 d . . . C76 C 1.16883(18) 0.92694(16) 0.86715(11) 0.0147(6) Uani 1 1 d . . . C77 C 1.19109(19) 0.89991(16) 0.91873(11) 0.0169(6) Uani 1 1 d . . . C78 C 1.2570(2) 0.94717(18) 0.96007(12) 0.0232(6) Uani 1 1 d . . . H78 H 1.2707 0.9272 0.9942 0.032(5) Uiso 1 1 calc R . . C79 C 1.3024(2) 1.02160(19) 0.95258(12) 0.0265(7) Uani 1 1 d . . . H79 H 1.3462 1.0534 0.9813 0.032(5) Uiso 1 1 calc R . . C80 C 1.2833(2) 1.04944(18) 0.90275(13) 0.0247(7) Uani 1 1 d . . . H80 H 1.3149 1.1007 0.8970 0.032(5) Uiso 1 1 calc R . . C81 C 1.21836(19) 1.00385(16) 0.86055(12) 0.0179(6) Uani 1 1 d . . . C82 C 1.1501(2) 0.82061(17) 0.93516(11) 0.0188(6) Uani 1 1 d . . . C83 C 1.0736(2) 0.81844(18) 0.96942(12) 0.0225(6) Uani 1 1 d . . . C84 C 1.0424(3) 0.7446(2) 0.98751(13) 0.0325(8) Uani 1 1 d . . . H84 H 0.9900 0.7427 1.0102 0.042(7) Uiso 1 1 calc R . . C85 C 1.0855(3) 0.6740(2) 0.97334(14) 0.0371(9) Uani 1 1 d . . . C86 C 1.1608(3) 0.67807(19) 0.93991(14) 0.0344(8) Uani 1 1 d . . . H86 H 1.1915 0.6303 0.9302 0.042(7) Uiso 1 1 calc R . . C87 C 1.1935(2) 0.74926(18) 0.91988(13) 0.0258(7) Uani 1 1 d . . . C88 C 1.0228(2) 0.8933(2) 0.98432(14) 0.0309(7) Uani 1 1 d . . . H881 H 0.9628 0.8777 1.0007 0.064(8) Uiso 1 1 calc R . . H882 H 1.0075 0.9174 0.9506 0.064(8) Uiso 1 1 calc R . . H883 H 1.0653 0.9335 1.0113 0.064(8) Uiso 1 1 calc R . . C89 C 1.0484(4) 0.5939(2) 0.99134(16) 0.0595(13) Uani 1 1 d . . . H891 H 1.0487 0.5491 0.9605 0.071(8) Uiso 1 1 calc R . . H892 H 0.9822 0.5963 1.0018 0.071(8) Uiso 1 1 calc R . . H893 H 1.0904 0.5842 1.0234 0.071(8) Uiso 1 1 calc R . . C90 C 1.2705(2) 0.7487(2) 0.87951(15) 0.0357(8) Uani 1 1 d . . . H901 H 1.2882 0.6931 0.8709 0.084(9) Uiso 1 1 calc R . . H902 H 1.3279 0.7858 0.8963 0.084(9) Uiso 1 1 calc R . . H903 H 1.2454 0.7669 0.8451 0.084(9) Uiso 1 1 calc R . . C91 C 1.2055(2) 1.04156(16) 0.80823(12) 0.0181(6) Uani 1 1 d . . . C92 C 1.1403(2) 1.09980(17) 0.80451(13) 0.0213(6) Uani 1 1 d . . . C93 C 1.1307(2) 1.13528(17) 0.75608(14) 0.0279(7) Uani 1 1 d . . . H93 H 1.0854 1.1738 0.7532 0.031(6) Uiso 1 1 calc R . . C94 C 1.1854(2) 1.11581(18) 0.71186(13) 0.0290(7) Uani 1 1 d . . . C95 C 1.2527(2) 1.06063(18) 0.71745(13) 0.0262(7) Uani 1 1 d . . . H95 H 1.2914 1.0474 0.6877 0.031(6) Uiso 1 1 calc R . . C96 C 1.2650(2) 1.02414(17) 0.76533(12) 0.0205(6) Uani 1 1 d . . . C97 C 1.0830(2) 1.12559(19) 0.85263(14) 0.0303(7) Uani 1 1 d . . . H971 H 1.1244 1.1645 0.8809 0.043(6) Uiso 1 1 calc R . . H972 H 1.0596 1.0774 0.8690 0.043(6) Uiso 1 1 calc R . . H973 H 1.0275 1.1516 0.8392 0.043(6) Uiso 1 1 calc R . . C98 C 1.1720(3) 1.1507(2) 0.65835(15) 0.0400(9) Uani 1 1 d . . . H981 H 1.2305 1.1473 0.6386 0.040(9) Uiso 0.50 1 calc PR . . H982 H 1.1603 1.2082 0.6667 0.040(9) Uiso 0.50 1 calc PR . . H983 H 1.1163 1.1195 0.6348 0.040(9) Uiso 0.50 1 calc PR . . H984 H 1.1076 1.1693 0.6548 0.040(9) Uiso 0.50 1 calc PR . . H985 H 1.1778 1.1085 0.6267 0.040(9) Uiso 0.50 1 calc PR . . H986 H 1.2218 1.1972 0.6586 0.040(9) Uiso 0.50 1 calc PR . . C99 C 1.3418(2) 0.96730(19) 0.77026(14) 0.0288(7) Uani 1 1 d . . . H991 H 1.3695 0.9566 0.7345 0.073(8) Uiso 1 1 calc R . . H992 H 1.3127 0.9156 0.7802 0.073(8) Uiso 1 1 calc R . . H993 H 1.3931 0.9928 0.7992 0.073(8) Uiso 1 1 calc R . . Li1 Li 0.9066(3) 0.6142(3) 0.6697(2) 0.0220(11) Uani 1 1 d . . . Li2 Li 0.7394(4) 0.7192(3) 0.7285(2) 0.0232(11) Uani 1 1 d . . . Li3 Li 0.8992(3) 0.8080(3) 0.8340(2) 0.0227(11) Uani 1 1 d . . . Li4 Li 1.0634(4) 0.7029(3) 0.7762(2) 0.0230(11) Uani 1 1 d . . . Li5 Li 1.0815(3) 0.6984(3) 0.6661(2) 0.0224(11) Uani 1 1 d . . . Li6 Li 0.7315(3) 0.5573(3) 0.6979(2) 0.0227(11) Uani 1 1 d . . . Li7 Li 0.7886(4) 0.8790(3) 0.7630(2) 0.0216(10) Uani 1 1 d . . . Li8 Li 1.0112(4) 0.7093(3) 0.8810(2) 0.0218(10) Uani 1 1 d . . . Li9 Li 0.8471(4) 0.5790(3) 0.8167(2) 0.0249(11) Uani 1 1 d . . . Li10 Li 0.9585(4) 0.8450(3) 0.6882(2) 0.0257(11) Uani 1 1 d . . . Li11 Li 0.9196(4) 0.4362(3) 0.8079(2) 0.0310(12) Uani 1 1 d . . . Li12 Li 0.8697(4) 0.8682(4) 0.5906(2) 0.0377(14) Uani 1 1 d . . . Li13 Li 0.7117(4) 0.5774(3) 0.8892(2) 0.0298(12) Uani 1 1 d . . . Li14 Li 1.0874(4) 0.9766(3) 0.7258(2) 0.0282(12) Uani 1 1 d . . . Cl1 Cl 0.79785(6) 0.46368(5) 0.86775(4) 0.03202(19) Uani 1 1 d . . . Cl2 Cl 0.99805(6) 0.96196(5) 0.63668(3) 0.03442(19) Uani 1 1 d . . . C101 C 0.3411(4) 0.8080(3) 0.4258(3) 0.100(2) Uani 1 1 d . . . H101 H 0.3493 0.8223 0.4665 0.19(2) Uiso 1 1 calc R . . H102 H 0.3143 0.7504 0.4157 0.19(2) Uiso 1 1 calc R . . H103 H 0.2967 0.8427 0.4101 0.19(2) Uiso 1 1 calc R . . C102 C 0.4371(4) 0.8213(3) 0.4031(2) 0.0650(13) Uani 1 1 d . . . H104 H 0.4289 0.8049 0.3621 0.086(7) Uiso 1 1 calc R . . H105 H 0.4817 0.7860 0.4190 0.086(7) Uiso 1 1 calc R . . C103 C 0.4819(3) 0.9100(3) 0.41660(17) 0.0508(10) Uani 1 1 d . . . H106 H 0.4383 0.9447 0.3994 0.086(7) Uiso 1 1 calc R . . H107 H 0.4868 0.9268 0.4575 0.086(7) Uiso 1 1 calc R . . C104 C 0.5783(3) 0.9248(3) 0.39714(19) 0.0679(14) Uani 1 1 d . . . H108 H 0.5742 0.9056 0.3565 0.086(7) Uiso 1 1 calc R . . H109 H 0.6230 0.8924 0.4159 0.086(7) Uiso 1 1 calc R . . C105 C 0.6200(3) 1.0155(3) 0.40868(18) 0.0624(13) Uani 1 1 d . . . H110 H 0.5804 1.0469 0.3865 0.088(10) Uiso 1 1 calc R . . H111 H 0.6868 1.0213 0.3985 0.088(10) Uiso 1 1 calc R . . H112 H 0.6193 1.0361 0.4484 0.088(10) Uiso 1 1 calc R . . C201 C 0.6285(3) 0.1699(3) 0.92673(19) 0.0642(13) Uani 1 1 d . . . H201 H 0.5839 0.1283 0.9397 0.103(11) Uiso 1 1 calc R . . H202 H 0.6577 0.2099 0.9587 0.103(11) Uiso 1 1 calc R . . H203 H 0.6795 0.1435 0.9083 0.103(11) Uiso 1 1 calc R . . C202 C 0.5721(3) 0.2138(3) 0.88517(19) 0.0596(12) Uani 1 1 d . . . H204 H 0.5199 0.2397 0.9038 0.133(10) Uiso 1 1 calc R . . H205 H 0.6165 0.2576 0.8736 0.133(10) Uiso 1 1 calc R . . C203 C 0.5291(4) 0.1563(3) 0.8351(2) 0.0723(14) Uani 1 1 d . . . H206 H 0.4774 0.1180 0.8465 0.133(10) Uiso 1 1 calc R . . H207 H 0.5798 0.1235 0.8210 0.133(10) Uiso 1 1 calc R . . C204 C 0.4866(4) 0.1957(5) 0.7882(3) 0.121(3) Uani 1 1 d . . . H208 H 0.4604 0.1527 0.7567 0.133(10) Uiso 1 1 calc R . . H209 H 0.5385 0.2317 0.7750 0.133(10) Uiso 1 1 calc R . . C205 C 0.4039(4) 0.2475(4) 0.8067(3) 0.141(4) Uani 1 1 d . . . H210 H 0.3519 0.2120 0.8192 0.162(17) Uiso 1 1 calc R . . H211 H 0.3780 0.2718 0.7750 0.162(17) Uiso 1 1 calc R . . H212 H 0.4299 0.2911 0.8373 0.162(17) 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 0.0167(4) 0.0111(4) 0.0177(4) 0.0006(3) 0.0038(3) 0.0037(3) S11 0.0172(3) 0.0150(3) 0.0288(4) 0.0035(3) 0.0025(3) 0.0018(3) S12 0.0270(4) 0.0134(3) 0.0179(4) 0.0010(3) 0.0049(3) 0.0052(3) O1 0.0173(9) 0.0122(9) 0.0177(10) 0.0001(8) 0.0041(8) 0.0033(7) C1 0.0196(14) 0.0154(14) 0.0173(14) -0.0021(11) 0.0018(11) 0.0040(11) C2 0.0210(14) 0.0157(14) 0.0222(15) 0.0000(12) 0.0028(12) 0.0046(11) C3 0.0255(16) 0.0258(17) 0.0376(19) 0.0034(14) 0.0153(14) 0.0083(13) C4 0.0263(17) 0.0295(18) 0.052(2) 0.0105(16) 0.0127(16) 0.0166(14) C5 0.0319(17) 0.0206(16) 0.0347(19) 0.0063(14) 0.0044(14) 0.0122(13) C6 0.0229(15) 0.0161(14) 0.0198(15) -0.0002(12) 0.0016(12) 0.0049(11) C7 0.0181(14) 0.0180(14) 0.0233(16) 0.0031(12) 0.0115(12) 0.0069(11) C8 0.0187(14) 0.0224(15) 0.0331(18) 0.0011(13) 0.0132(13) 0.0038(12) C9 0.0297(17) 0.0180(15) 0.044(2) 0.0044(14) 0.0240(16) 0.0036(13) C10 0.0375(19) 0.0320(19) 0.042(2) 0.0175(16) 0.0277(17) 0.0165(15) C11 0.0365(18) 0.0377(19) 0.0243(17) 0.0085(15) 0.0151(15) 0.0151(15) C12 0.0289(16) 0.0239(16) 0.0217(16) 0.0023(13) 0.0102(13) 0.0073(13) C13 0.0219(16) 0.0310(18) 0.038(2) -0.0030(15) 0.0080(14) -0.0013(13) C14 0.069(3) 0.043(2) 0.062(3) 0.029(2) 0.038(2) 0.020(2) C15 0.049(2) 0.035(2) 0.0269(19) -0.0006(16) -0.0064(16) 0.0031(17) C16 0.0235(15) 0.0110(13) 0.0248(16) 0.0014(12) 0.0046(12) 0.0088(11) C17 0.0299(16) 0.0161(14) 0.0259(16) 0.0040(12) 0.0014(13) 0.0109(12) C18 0.0399(19) 0.0196(15) 0.0242(17) 0.0052(13) 0.0083(14) 0.0108(14) C19 0.0387(19) 0.0146(15) 0.039(2) 0.0071(14) 0.0154(16) 0.0106(13) C20 0.0279(16) 0.0125(14) 0.041(2) 0.0017(14) 0.0083(15) 0.0023(12) C21 0.0266(16) 0.0121(14) 0.0289(17) -0.0003(12) 0.0041(13) 0.0053(12) C22 0.0361(18) 0.0328(18) 0.0289(18) 0.0060(15) -0.0017(15) 0.0089(15) C23 0.049(2) 0.0248(18) 0.049(2) 0.0107(16) 0.0249(19) 0.0044(16) C24 0.0312(18) 0.0220(16) 0.0326(19) -0.0041(14) 0.0033(14) 0.0028(13) Si2 0.0171(4) 0.0153(4) 0.0138(4) -0.0006(3) 0.0009(3) 0.0028(3) S21 0.0171(3) 0.0212(4) 0.0182(4) 0.0032(3) 0.0020(3) 0.0016(3) S22 0.0293(4) 0.0160(3) 0.0153(4) 0.0005(3) 0.0015(3) 0.0065(3) O2 0.0170(9) 0.0147(9) 0.0155(10) -0.0003(8) 0.0029(8) 0.0019(8) C26 0.0152(13) 0.0237(15) 0.0174(15) -0.0020(12) 0.0032(11) 0.0035(11) C27 0.0178(14) 0.0265(16) 0.0207(16) -0.0054(13) 0.0046(12) 0.0007(12) C28 0.0235(16) 0.0370(19) 0.0234(17) -0.0099(15) 0.0045(13) -0.0077(14) C29 0.0260(17) 0.051(2) 0.0192(17) -0.0084(15) -0.0009(14) -0.0060(15) C30 0.0293(17) 0.046(2) 0.0172(16) 0.0035(15) -0.0006(13) 0.0003(15) C31 0.0192(14) 0.0315(17) 0.0182(15) 0.0001(13) 0.0035(12) 0.0047(13) C32 0.0167(14) 0.0226(15) 0.0184(15) -0.0052(12) -0.0003(12) -0.0046(12) C33 0.0233(16) 0.0223(16) 0.0286(17) -0.0069(13) 0.0029(13) -0.0059(12) C34 0.0309(17) 0.0185(16) 0.037(2) -0.0036(14) -0.0042(15) -0.0029(13) C35 0.0288(17) 0.0305(18) 0.0270(18) -0.0016(14) -0.0025(14) -0.0126(14) C36 0.0213(15) 0.0352(18) 0.0205(16) -0.0079(14) 0.0012(13) -0.0083(13) C37 0.0164(14) 0.0276(16) 0.0192(15) -0.0066(13) -0.0004(12) -0.0042(12) C38 0.0364(19) 0.0312(19) 0.040(2) -0.0075(16) 0.0095(16) 0.0083(15) C39 0.046(2) 0.044(2) 0.045(2) 0.0130(19) 0.0030(18) -0.0116(18) C40 0.0231(16) 0.0397(19) 0.0309(19) -0.0014(15) 0.0083(14) 0.0079(14) C41 0.0243(15) 0.0312(17) 0.0122(14) 0.0048(12) -0.0025(12) 0.0042(13) C42 0.0243(15) 0.0335(17) 0.0144(15) 0.0037(13) 0.0003(12) 0.0045(13) C43 0.0285(17) 0.0376(19) 0.0227(17) 0.0096(14) 0.0022(14) 0.0038(14) C44 0.0380(18) 0.0314(18) 0.0220(17) 0.0089(14) 0.0023(14) 0.0052(15) C45 0.0336(18) 0.0318(18) 0.0266(18) 0.0087(14) 0.0012(14) 0.0125(15) C46 0.0242(15) 0.0353(18) 0.0174(15) 0.0085(13) -0.0014(12) 0.0073(13) C47 0.0314(17) 0.0343(18) 0.0228(17) 0.0044(14) 0.0072(14) 0.0053(14) C48 0.048(2) 0.036(2) 0.045(2) 0.0144(18) 0.0073(18) 0.0060(17) C49 0.0281(17) 0.040(2) 0.0328(19) 0.0106(16) 0.0037(15) 0.0116(15) Si3 0.0169(4) 0.0139(4) 0.0154(4) 0.0003(3) 0.0044(3) 0.0042(3) S31 0.0227(4) 0.0145(3) 0.0189(4) -0.0017(3) 0.0058(3) 0.0012(3) S32 0.0193(3) 0.0193(4) 0.0181(4) 0.0039(3) 0.0038(3) 0.0049(3) O3 0.0164(9) 0.0133(9) 0.0164(10) 0.0001(8) 0.0032(8) 0.0044(7) C51 0.0171(14) 0.0175(14) 0.0169(14) -0.0021(11) 0.0014(11) 0.0017(11) C52 0.0180(14) 0.0171(14) 0.0193(15) -0.0014(12) 0.0026(12) 0.0036(11) C53 0.0228(15) 0.0167(14) 0.0272(17) 0.0001(13) 0.0044(13) 0.0082(12) C54 0.0211(15) 0.0237(16) 0.0258(17) -0.0047(13) 0.0047(13) 0.0086(12) C55 0.0202(14) 0.0246(16) 0.0190(15) -0.0002(12) 0.0054(12) 0.0036(12) C56 0.0154(13) 0.0180(14) 0.0186(15) -0.0008(12) 0.0019(11) 0.0018(11) C57 0.0212(14) 0.0132(13) 0.0206(15) 0.0005(11) 0.0051(12) 0.0083(11) C58 0.0238(15) 0.0136(14) 0.0211(15) -0.0039(12) 0.0052(12) 0.0071(11) C59 0.0269(16) 0.0148(14) 0.0297(17) 0.0013(13) 0.0082(13) 0.0063(12) C60 0.0347(17) 0.0165(15) 0.0278(17) 0.0040(13) 0.0096(14) 0.0123(13) C61 0.0284(16) 0.0233(16) 0.0224(16) 0.0034(13) 0.0006(13) 0.0121(13) C62 0.0224(15) 0.0175(14) 0.0249(16) -0.0021(12) 0.0021(12) 0.0102(12) C63 0.0342(18) 0.0246(16) 0.0221(17) -0.0042(13) -0.0009(14) 0.0026(14) C64 0.054(2) 0.0303(19) 0.035(2) 0.0135(16) 0.0095(17) 0.0092(17) C65 0.0279(16) 0.0249(16) 0.0286(18) 0.0000(14) -0.0032(14) 0.0075(13) C66 0.0198(14) 0.0178(14) 0.0175(15) -0.0002(12) 0.0093(12) 0.0021(11) C67 0.0186(14) 0.0217(15) 0.0226(16) 0.0015(12) 0.0108(12) 0.0037(12) C68 0.0239(15) 0.0189(15) 0.0330(18) 0.0005(13) 0.0128(14) 0.0001(12) C69 0.0277(16) 0.0252(16) 0.0317(18) 0.0094(14) 0.0161(14) 0.0080(13) C70 0.0304(17) 0.0263(16) 0.0214(16) 0.0054(13) 0.0096(13) 0.0067(13) C71 0.0239(15) 0.0241(16) 0.0201(15) 0.0026(13) 0.0085(12) 0.0049(12) C72 0.0239(16) 0.0245(16) 0.0316(18) -0.0025(14) 0.0046(14) 0.0024(13) C73 0.043(2) 0.0262(18) 0.044(2) 0.0139(16) 0.0164(17) 0.0086(15) C74 0.0324(17) 0.0294(17) 0.0209(16) -0.0023(14) 0.0012(14) 0.0025(14) Si4 0.0160(4) 0.0114(4) 0.0148(4) 0.0002(3) -0.0001(3) 0.0018(3) S41 0.0230(4) 0.0145(3) 0.0167(4) -0.0003(3) 0.0038(3) 0.0005(3) S42 0.0171(3) 0.0154(3) 0.0248(4) 0.0044(3) 0.0000(3) 0.0036(3) O4 0.0173(9) 0.0123(9) 0.0161(10) 0.0020(8) 0.0011(8) 0.0018(7) C76 0.0143(13) 0.0124(13) 0.0174(14) -0.0011(11) 0.0018(11) 0.0050(10) C77 0.0197(14) 0.0143(13) 0.0161(14) -0.0027(11) 0.0012(11) 0.0060(11) C78 0.0294(16) 0.0234(16) 0.0151(15) -0.0004(12) -0.0020(12) 0.0025(13) C79 0.0307(17) 0.0268(17) 0.0170(15) -0.0044(13) -0.0058(13) -0.0034(13) C80 0.0262(16) 0.0179(15) 0.0261(17) -0.0030(13) -0.0016(13) -0.0035(12) C81 0.0189(14) 0.0147(14) 0.0190(15) -0.0023(11) 0.0007(12) 0.0041(11) C82 0.0250(15) 0.0167(14) 0.0134(14) 0.0005(11) -0.0039(12) 0.0033(12) C83 0.0287(16) 0.0215(15) 0.0156(15) 0.0026(12) -0.0047(12) -0.0003(12) C84 0.048(2) 0.0332(19) 0.0131(15) 0.0058(14) -0.0037(14) -0.0094(16) C85 0.066(2) 0.0217(17) 0.0201(17) 0.0058(14) -0.0141(17) -0.0027(16) C86 0.055(2) 0.0165(16) 0.0272(18) -0.0017(14) -0.0206(17) 0.0097(15) C87 0.0294(16) 0.0232(16) 0.0227(16) 0.0004(13) -0.0102(13) 0.0067(13) C88 0.0331(18) 0.0319(18) 0.0272(18) -0.0015(15) 0.0073(14) 0.0056(14) C89 0.113(4) 0.027(2) 0.033(2) 0.0114(17) -0.010(2) -0.011(2) C90 0.0277(17) 0.0341(19) 0.042(2) -0.0126(16) -0.0010(16) 0.0143(15) C91 0.0194(14) 0.0112(13) 0.0213(15) -0.0010(11) -0.0015(12) -0.0023(11) C92 0.0246(15) 0.0124(14) 0.0250(16) -0.0025(12) 0.0023(13) 0.0004(11) C93 0.0353(18) 0.0124(14) 0.0356(19) 0.0043(13) -0.0014(15) 0.0034(13) C94 0.0424(19) 0.0199(16) 0.0220(17) 0.0037(13) -0.0040(14) -0.0046(14) C95 0.0332(17) 0.0218(16) 0.0227(16) 0.0015(13) 0.0077(14) -0.0025(13) C96 0.0218(15) 0.0152(14) 0.0223(16) -0.0004(12) 0.0023(12) -0.0031(11) C97 0.0354(18) 0.0201(16) 0.0350(19) -0.0035(14) 0.0061(15) 0.0094(14) C98 0.063(3) 0.0256(18) 0.032(2) 0.0094(15) 0.0009(18) 0.0023(17) C99 0.0260(16) 0.0267(17) 0.0342(19) 0.0029(14) 0.0072(14) 0.0040(13) Li1 0.016(2) 0.022(3) 0.029(3) 0.006(2) 0.004(2) 0.0016(19) Li2 0.029(3) 0.019(2) 0.021(3) -0.001(2) 0.004(2) 0.006(2) Li3 0.016(2) 0.022(3) 0.030(3) 0.005(2) 0.000(2) 0.002(2) Li4 0.027(3) 0.017(2) 0.025(3) -0.001(2) 0.005(2) 0.001(2) Li5 0.022(2) 0.023(3) 0.022(3) 0.003(2) 0.003(2) -0.001(2) Li6 0.022(2) 0.017(2) 0.027(3) 0.000(2) -0.001(2) 0.000(2) Li7 0.026(3) 0.021(2) 0.019(3) 0.004(2) 0.006(2) 0.004(2) Li8 0.027(3) 0.017(2) 0.022(3) 0.002(2) 0.005(2) 0.005(2) Li9 0.030(3) 0.019(3) 0.028(3) 0.007(2) 0.006(2) 0.006(2) Li10 0.030(3) 0.022(3) 0.025(3) 0.003(2) 0.000(2) 0.002(2) Li11 0.037(3) 0.025(3) 0.036(3) 0.007(2) 0.017(3) 0.013(2) Li12 0.044(3) 0.038(3) 0.026(3) 0.006(3) -0.006(3) -0.012(3) Li13 0.031(3) 0.026(3) 0.037(3) 0.009(2) 0.014(2) 0.008(2) Li14 0.037(3) 0.024(3) 0.021(3) 0.002(2) -0.004(2) -0.002(2) Cl1 0.0385(4) 0.0239(4) 0.0398(5) 0.0104(3) 0.0203(4) 0.0120(3) Cl2 0.0426(5) 0.0307(4) 0.0272(4) 0.0087(3) -0.0064(4) -0.0072(4) C101 0.124(5) 0.056(3) 0.115(5) -0.016(3) 0.075(4) -0.021(3) C102 0.091(4) 0.050(3) 0.054(3) 0.005(2) 0.014(3) 0.005(2) C103 0.055(3) 0.057(3) 0.040(2) 0.002(2) 0.009(2) 0.009(2) C104 0.062(3) 0.089(4) 0.046(3) -0.016(3) 0.011(2) 0.007(3) C105 0.057(3) 0.076(3) 0.046(3) -0.015(2) 0.012(2) -0.001(2) C201 0.066(3) 0.083(3) 0.058(3) 0.028(3) 0.031(2) 0.036(3) C202 0.072(3) 0.052(3) 0.055(3) 0.007(2) 0.006(2) 0.014(2) C203 0.077(3) 0.084(4) 0.050(3) 0.005(3) 0.007(3) -0.015(3) C204 0.065(4) 0.168(7) 0.132(6) 0.094(5) -0.035(4) -0.044(4) C205 0.074(4) 0.151(7) 0.208(8) 0.132(6) -0.060(5) -0.030(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Si1 O1 1.6122(19) . yes Si1 C1 1.919(3) . yes Si1 S12 2.1112(11) . yes Si1 S11 2.1115(11) . yes S11 Li6 2.517(5) . yes S11 Li11 2.534(6) . yes S11 Li1 2.578(5) . yes S11 Li9 2.826(5) . yes S12 Li8 2.542(5) . yes S12 Li11 2.598(6) . yes S12 Li4 2.622(5) . yes S12 Li9 2.623(5) . yes O1 Li5 1.855(5) . yes O1 Li4 1.900(5) . yes O1 Li1 1.903(5) . yes C1 C2 1.412(4) . ? C1 C6 1.427(4) . ? C2 C3 1.392(4) . ? C2 C7 1.495(4) . ? C3 C4 1.376(4) . ? C3 H3 0.95 . ? C4 C5 1.378(4) . ? C4 H4 0.95 . ? C5 C6 1.390(4) . ? C5 H5 0.95 . ? C6 C16 1.495(4) . ? C7 C12 1.401(4) . ? C7 C8 1.408(4) . ? C8 C9 1.393(4) . ? C8 C13 1.503(4) . ? C9 C10 1.390(5) . ? C9 H9 0.95 . ? C10 C11 1.391(5) . ? C10 C14 1.505(5) . ? C11 C12 1.389(4) . ? C11 H11 0.95 . ? C12 C15 1.507(4) . ? C13 H131 0.98 . ? C13 H132 0.98 . ? C13 H133 0.98 . ? C14 H141 0.98 . ? C14 H142 0.98 . ? C14 H143 0.98 . ? C14 H144 0.98 . ? C14 H145 0.98 . ? C14 H146 0.98 . ? C15 H151 0.98 . ? C15 H152 0.98 . ? C15 H153 0.98 . ? C16 C21 1.407(4) . ? C16 C17 1.410(4) . ? C17 C18 1.384(4) . ? C17 C22 1.506(4) . ? C18 C19 1.390(5) . ? C18 H18 0.95 . ? C19 C20 1.388(5) . ? C19 C23 1.511(4) . ? C20 C21 1.392(4) . ? C20 H20 0.95 . ? C21 C24 1.516(4) . ? C22 H221 0.98 . ? C22 H222 0.98 . ? C22 H223 0.98 . ? C23 H231 0.98 . ? C23 H232 0.98 . ? C23 H233 0.98 . ? C24 H241 0.98 . ? C24 H242 0.98 . ? C24 H243 0.98 . ? C24 H244 0.98 . ? C24 H245 0.98 . ? C24 H246 0.98 . ? Si2 O2 1.617(2) . yes Si2 C26 1.919(3) . yes Si2 S21 2.1104(11) . yes Si2 S22 2.1137(11) . yes S21 Li5 2.535(5) . yes S21 Li1 2.606(5) . yes S21 Li10 2.644(5) . yes S21 Li12 2.716(6) . yes S22 Li7 2.481(5) . yes S22 Li12 2.500(6) . yes S22 Li2 2.578(5) . yes S22 Li10 2.736(5) . yes O2 Li6 1.845(5) . yes O2 Li1 1.887(5) . yes O2 Li2 1.904(5) . yes C26 C27 1.417(4) . ? C26 C31 1.418(4) . ? C27 C28 1.394(4) . ? C27 C32 1.495(4) . ? C28 C29 1.381(5) . ? C28 H28 0.95 . ? C29 C30 1.386(5) . ? C29 H29 0.95 . ? C30 C31 1.390(4) . ? C30 H30 0.95 . ? C31 C41 1.492(4) . ? C32 C33 1.399(4) . ? C32 C37 1.412(4) . ? C33 C34 1.393(5) . ? C33 C38 1.510(4) . ? C34 C35 1.390(5) . ? C34 H34 0.95 . ? C35 C36 1.386(5) . ? C35 C39 1.513(5) . ? C36 C37 1.386(4) . ? C36 H36 0.95 . ? C37 C40 1.505(4) . ? C38 H381 0.98 . ? C38 H382 0.98 . ? C38 H383 0.98 . ? C39 H391 0.98 . ? C39 H392 0.98 . ? C39 H393 0.98 . ? C39 H394 0.98 . ? C39 H395 0.98 . ? C39 H396 0.98 . ? C40 H401 0.98 . ? C40 H402 0.98 . ? C40 H403 0.98 . ? C41 C46 1.407(4) . ? C41 C42 1.408(4) . ? C42 C43 1.386(4) . ? C42 C47 1.510(4) . ? C43 C44 1.386(4) . ? C43 H43 0.95 . ? C44 C45 1.386(4) . ? C44 C48 1.505(5) . ? C45 C46 1.391(4) . ? C45 H45 0.95 . ? C46 C49 1.505(4) . ? C47 H471 0.98 . ? C47 H472 0.98 . ? C47 H473 0.98 . ? C48 H481 0.98 . ? C48 H482 0.98 . ? C48 H483 0.98 . ? C49 H491 0.98 . ? C49 H492 0.98 . ? C49 H493 0.98 . ? Si3 O3 1.613(2) . yes Si3 C51 1.913(3) . yes Si3 S31 2.1124(11) . yes Si3 S32 2.1158(11) . yes S31 Li6 2.561(5) . yes S31 Li2 2.581(5) . yes S31 Li13 2.637(6) . yes S31 Li9 2.684(5) . yes S32 Li8 2.518(5) . yes S32 Li13 2.546(6) . yes S32 Li3 2.588(5) . yes S32 Li9 2.672(5) . yes O3 Li7 1.840(5) . yes O3 Li3 1.887(5) . yes O3 Li2 1.900(5) . yes C51 C56 1.417(4) . ? C51 C52 1.422(4) . ? C52 C53 1.401(4) . ? C52 C57 1.495(4) . ? C53 C54 1.374(4) . ? C53 H53 0.95 . ? C54 C55 1.383(4) . ? C54 H54 0.95 . ? C55 C56 1.392(4) . ? C55 H55 0.95 . ? C56 C66 1.507(4) . ? C57 C62 1.403(4) . ? C57 C58 1.404(4) . ? C58 C59 1.390(4) . ? C58 C63 1.513(4) . ? C59 C60 1.394(4) . ? C59 H59 0.95 . ? C60 C61 1.388(4) . ? C60 C64 1.513(4) . ? C61 C62 1.388(4) . ? C61 H61 0.95 . ? C62 C65 1.510(4) . ? C63 H631 0.98 . ? C63 H632 0.98 . ? C63 H633 0.98 . ? C64 H641 0.98 . ? C64 H642 0.98 . ? C64 H643 0.98 . ? C65 H651 0.98 . ? C65 H652 0.98 . ? C65 H653 0.98 . ? C66 C71 1.400(4) . ? C66 C67 1.412(4) . ? C67 C68 1.399(4) . ? C67 C72 1.505(4) . ? C68 C69 1.384(4) . ? C68 H68 0.95 . ? C69 C70 1.391(4) . ? C69 C73 1.505(4) . ? C70 C71 1.395(4) . ? C70 H70 0.95 . ? C71 C74 1.511(4) . ? C72 H721 0.98 . ? C72 H722 0.98 . ? C72 H723 0.98 . ? C73 H731 0.98 . ? C73 H732 0.98 . ? C73 H733 0.98 . ? C74 H741 0.98 . ? C74 H742 0.98 . ? C74 H743 0.98 . ? Si4 O4 1.6122(19) . yes Si4 C76 1.919(3) . yes Si4 S42 2.1134(11) . yes Si4 S41 2.1173(11) . yes S41 Li5 2.561(5) . yes S41 Li4 2.607(5) . yes S41 Li14 2.610(5) . yes S41 Li10 2.660(5) . yes S42 Li7 2.515(5) . yes S42 Li14 2.558(6) . yes S42 Li3 2.588(5) . yes S42 Li10 2.744(5) . yes O4 Li8 1.845(5) . yes O4 Li3 1.885(5) . yes O4 Li4 1.890(5) . yes C76 C77 1.413(4) . ? C76 C81 1.422(4) . ? C77 C78 1.397(4) . ? C77 C82 1.498(4) . ? C78 C79 1.369(4) . ? C78 H78 0.95 . ? C79 C80 1.373(4) . ? C79 H79 0.95 . ? C80 C81 1.392(4) . ? C80 H80 0.95 . ? C81 C91 1.501(4) . ? C82 C83 1.403(4) . ? C82 C87 1.404(4) . ? C83 C84 1.398(4) . ? C83 C88 1.509(4) . ? C84 C85 1.385(5) . ? C84 H84 0.95 . ? C85 C86 1.377(5) . ? C85 C89 1.511(5) . ? C86 C87 1.387(4) . ? C86 H86 0.95 . ? C87 C90 1.509(5) . ? C88 H881 0.98 . ? C88 H882 0.98 . ? C88 H883 0.98 . ? C89 H891 0.98 . ? C89 H892 0.98 . ? C89 H893 0.98 . ? C90 H901 0.98 . ? C90 H902 0.98 . ? C90 H903 0.98 . ? C91 C96 1.400(4) . ? C91 C92 1.401(4) . ? C92 C93 1.392(4) . ? C92 C97 1.506(4) . ? C93 C94 1.387(5) . ? C93 H93 0.95 . ? C94 C95 1.390(4) . ? C94 C98 1.503(4) . ? C95 C96 1.393(4) . ? C95 H95 0.95 . ? C96 C99 1.508(4) . ? C97 H971 0.98 . ? C97 H972 0.98 . ? C97 H973 0.98 . ? C98 H981 0.98 . ? C98 H982 0.98 . ? C98 H983 0.98 . ? C98 H984 0.98 . ? C98 H985 0.98 . ? C98 H986 0.98 . ? C99 H991 0.98 . ? C99 H992 0.98 . ? C99 H993 0.98 . ? Li9 Cl1 2.489(5) . yes Li10 Cl2 2.491(5) . yes Li11 Cl1 2.360(5) . yes Li12 Cl2 2.344(6) . yes Li13 Cl1 2.363(5) . yes Li14 Cl2 2.381(5) . yes C101 C102 1.493(7) . ? C101 H101 0.98 . ? C101 H102 0.98 . ? C101 H103 0.98 . ? C102 C103 1.518(6) . ? C102 H104 0.99 . ? C102 H105 0.99 . ? C103 C104 1.466(6) . ? C103 H106 0.99 . ? C103 H107 0.99 . ? C104 C105 1.535(6) . ? C104 H108 0.99 . ? C104 H109 0.99 . ? C105 H110 0.98 . ? C105 H111 0.98 . ? C105 H112 0.98 . ? C201 C202 1.540(6) . ? C201 H201 0.98 . ? C201 H202 0.98 . ? C201 H203 0.98 . ? C202 C203 1.480(6) . ? C202 H204 0.99 . ? C202 H205 0.99 . ? C203 C204 1.505(7) . ? C203 H206 0.99 . ? C203 H207 0.99 . ? C204 C205 1.565(10) . ? C204 H208 0.99 . ? C204 H209 0.99 . ? C205 H210 0.98 . ? C205 H211 0.98 . ? C205 H212 0.98 . ? 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 C1 111.31(11) . . ? O1 Si1 S12 108.58(8) . . ? C1 Si1 S12 108.60(9) . . ? O1 Si1 S11 108.03(8) . . ? C1 Si1 S11 113.59(9) . . ? S12 Si1 S11 106.53(5) . . ? Si1 S11 Li6 124.58(12) . . ? Si1 S11 Li11 77.98(13) . . ? Li6 S11 Li11 122.29(17) . . ? Si1 S11 Li1 69.01(11) . . ? Li6 S11 Li1 63.87(15) . . ? Li11 S11 Li1 138.40(17) . . ? Si1 S11 Li9 81.08(11) . . ? Li6 S11 Li9 72.03(15) . . ? Li11 S11 Li9 59.25(15) . . ? Li1 S11 Li9 90.46(15) . . ? Si1 S12 Li8 126.68(12) . . ? Si1 S12 Li11 76.54(13) . . ? Li8 S12 Li11 128.98(16) . . ? Si1 S12 Li4 68.45(11) . . ? Li8 S12 Li4 62.87(16) . . ? Li11 S12 Li4 136.68(17) . . ? Si1 S12 Li9 86.16(12) . . ? Li8 S12 Li9 74.58(16) . . ? Li11 S12 Li9 61.30(16) . . ? Li4 S12 Li9 91.02(15) . . ? Si1 O1 Li5 156.54(19) . . ? Si1 O1 Li4 99.95(18) . . ? Li5 O1 Li4 91.9(2) . . ? Si1 O1 Li1 99.24(18) . . ? Li5 O1 Li1 91.5(2) . . ? Li4 O1 Li1 121.6(2) . . ? C2 C1 C6 116.0(2) . . ? C2 C1 Si1 122.0(2) . . ? C6 C1 Si1 121.7(2) . . ? C3 C2 C1 121.0(3) . . ? C3 C2 C7 113.9(3) . . ? C1 C2 C7 125.1(2) . . ? C4 C3 C2 122.0(3) . . ? C4 C3 H3 119.0 . . ? C2 C3 H3 119.0 . . ? C3 C4 C5 118.4(3) . . ? C3 C4 H4 120.8 . . ? C5 C4 H4 120.8 . . ? C4 C5 C6 121.3(3) . . ? C4 C5 H5 119.4 . . ? C6 C5 H5 119.4 . . ? C5 C6 C1 121.3(3) . . ? C5 C6 C16 115.2(3) . . ? C1 C6 C16 123.5(2) . . ? C12 C7 C8 120.0(3) . . ? C12 C7 C2 119.9(3) . . ? C8 C7 C2 119.9(3) . . ? C9 C8 C7 118.7(3) . . ? C9 C8 C13 120.6(3) . . ? C7 C8 C13 120.6(3) . . ? C10 C9 C8 122.1(3) . . ? C10 C9 H9 119.0 . . ? C8 C9 H9 119.0 . . ? C9 C10 C11 118.1(3) . . ? C9 C10 C14 121.4(3) . . ? C11 C10 C14 120.5(4) . . ? C12 C11 C10 121.8(3) . . ? C12 C11 H11 119.1 . . ? C10 C11 H11 119.1 . . ? C11 C12 C7 119.3(3) . . ? C11 C12 C15 120.1(3) . . ? C7 C12 C15 120.6(3) . . ? C8 C13 H131 109.5 . . ? C8 C13 H132 109.5 . . ? H131 C13 H132 109.5 . . ? C8 C13 H133 109.5 . . ? H131 C13 H133 109.5 . . ? H132 C13 H133 109.5 . . ? C10 C14 H141 109.5 . . ? C10 C14 H142 109.5 . . ? H141 C14 H142 109.5 . . ? C10 C14 H143 109.5 . . ? H141 C14 H143 109.5 . . ? H142 C14 H143 109.5 . . ? C10 C14 H144 109.5 . . ? H141 C14 H144 141.1 . . ? H142 C14 H144 56.3 . . ? H143 C14 H144 56.3 . . ? C10 C14 H145 109.5 . . ? H141 C14 H145 56.3 . . ? H142 C14 H145 141.1 . . ? H143 C14 H145 56.3 . . ? H144 C14 H145 109.5 . . ? C10 C14 H146 109.5 . . ? H141 C14 H146 56.3 . . ? H142 C14 H146 56.3 . . ? H143 C14 H146 141.1 . . ? H144 C14 H146 109.5 . . ? H145 C14 H146 109.5 . . ? C12 C15 H151 109.5 . . ? C12 C15 H152 109.5 . . ? H151 C15 H152 109.5 . . ? C12 C15 H153 109.5 . . ? H151 C15 H153 109.5 . . ? H152 C15 H153 109.5 . . ? C21 C16 C17 119.1(3) . . ? C21 C16 C6 120.5(3) . . ? C17 C16 C6 120.1(3) . . ? C18 C17 C16 119.3(3) . . ? C18 C17 C22 119.7(3) . . ? C16 C17 C22 121.0(3) . . ? C17 C18 C19 122.1(3) . . ? C17 C18 H18 119.0 . . ? C19 C18 H18 119.0 . . ? C20 C19 C18 118.1(3) . . ? C20 C19 C23 121.2(3) . . ? C18 C19 C23 120.6(3) . . ? C19 C20 C21 121.6(3) . . ? C19 C20 H20 119.2 . . ? C21 C20 H20 119.2 . . ? C20 C21 C16 119.5(3) . . ? C20 C21 C24 119.2(3) . . ? C16 C21 C24 121.3(3) . . ? C17 C22 H221 109.5 . . ? C17 C22 H222 109.5 . . ? H221 C22 H222 109.5 . . ? C17 C22 H223 109.5 . . ? H221 C22 H223 109.5 . . ? H222 C22 H223 109.5 . . ? C19 C23 H231 109.5 . . ? C19 C23 H232 109.5 . . ? H231 C23 H232 109.5 . . ? C19 C23 H233 109.5 . . ? H231 C23 H233 109.5 . . ? H232 C23 H233 109.5 . . ? C21 C24 H241 109.5 . . ? C21 C24 H242 109.5 . . ? H241 C24 H242 109.5 . . ? C21 C24 H243 109.5 . . ? H241 C24 H243 109.5 . . ? H242 C24 H243 109.5 . . ? C21 C24 H244 109.5 . . ? H241 C24 H244 141.1 . . ? H242 C24 H244 56.3 . . ? H243 C24 H244 56.3 . . ? C21 C24 H245 109.5 . . ? H241 C24 H245 56.3 . . ? H242 C24 H245 141.1 . . ? H243 C24 H245 56.3 . . ? H244 C24 H245 109.5 . . ? C21 C24 H246 109.5 . . ? H241 C24 H246 56.3 . . ? H242 C24 H246 56.3 . . ? H243 C24 H246 141.1 . . ? H244 C24 H246 109.5 . . ? H245 C24 H246 109.5 . . ? O2 Si2 C26 111.45(12) . . ? O2 Si2 S21 108.79(8) . . ? C26 Si2 S21 108.38(9) . . ? O2 Si2 S22 107.48(8) . . ? C26 Si2 S22 113.62(9) . . ? S21 Si2 S22 106.94(5) . . ? Si2 S21 Li5 124.98(12) . . ? Si2 S21 Li1 68.00(11) . . ? Li5 S21 Li1 63.13(15) . . ? Si2 S21 Li10 83.95(12) . . ? Li5 S21 Li10 74.37(16) . . ? Li1 S21 Li10 92.12(16) . . ? Si2 S21 Li12 74.90(13) . . ? Li5 S21 Li12 128.51(16) . . ? Li1 S21 Li12 135.76(17) . . ? Li10 S21 Li12 60.12(16) . . ? Si2 S22 Li7 125.89(12) . . ? Si2 S22 Li12 79.79(15) . . ? Li7 S22 Li12 124.63(17) . . ? Si2 S22 Li2 69.33(11) . . ? Li7 S22 Li2 63.66(16) . . ? Li12 S22 Li2 141.43(18) . . ? Si2 S22 Li10 81.62(11) . . ? Li7 S22 Li10 74.00(16) . . ? Li12 S22 Li10 61.52(17) . . ? Li2 S22 Li10 90.83(16) . . ? Si2 O2 Li6 156.06(19) . . ? Si2 O2 Li1 99.00(18) . . ? Li6 O2 Li1 92.5(2) . . ? Si2 O2 Li2 99.63(18) . . ? Li6 O2 Li2 91.1(2) . . ? Li1 O2 Li2 123.9(2) . . ? C27 C26 C31 116.4(3) . . ? C27 C26 Si2 121.4(2) . . ? C31 C26 Si2 121.8(2) . . ? C28 C27 C26 120.6(3) . . ? C28 C27 C32 114.6(3) . . ? C26 C27 C32 124.6(3) . . ? C29 C28 C27 121.9(3) . . ? C29 C28 H28 119.1 . . ? C27 C28 H28 119.1 . . ? C28 C29 C30 118.3(3) . . ? C28 C29 H29 120.8 . . ? C30 C29 H29 120.8 . . ? C29 C30 C31 121.2(3) . . ? C29 C30 H30 119.4 . . ? C31 C30 H30 119.4 . . ? C30 C31 C26 121.4(3) . . ? C30 C31 C41 114.3(3) . . ? C26 C31 C41 124.2(3) . . ? C33 C32 C37 119.5(3) . . ? C33 C32 C27 121.4(3) . . ? C37 C32 C27 118.9(3) . . ? C34 C33 C32 119.3(3) . . ? C34 C33 C38 119.9(3) . . ? C32 C33 C38 120.7(3) . . ? C35 C34 C33 121.9(3) . . ? C35 C34 H34 119.0 . . ? C33 C34 H34 119.0 . . ? C36 C35 C34 117.8(3) . . ? C36 C35 C39 121.4(3) . . ? C34 C35 C39 120.8(3) . . ? C37 C36 C35 122.4(3) . . ? C37 C36 H36 118.8 . . ? C35 C36 H36 118.8 . . ? C36 C37 C32 119.1(3) . . ? C36 C37 C40 120.0(3) . . ? C32 C37 C40 120.9(3) . . ? C33 C38 H381 109.5 . . ? C33 C38 H382 109.5 . . ? H381 C38 H382 109.5 . . ? C33 C38 H383 109.5 . . ? H381 C38 H383 109.5 . . ? H382 C38 H383 109.5 . . ? C35 C39 H391 109.5 . . ? C35 C39 H392 109.5 . . ? H391 C39 H392 109.5 . . ? C35 C39 H393 109.5 . . ? H391 C39 H393 109.5 . . ? H392 C39 H393 109.5 . . ? C35 C39 H394 109.5 . . ? H391 C39 H394 141.1 . . ? H392 C39 H394 56.3 . . ? H393 C39 H394 56.3 . . ? C35 C39 H395 109.5 . . ? H391 C39 H395 56.3 . . ? H392 C39 H395 141.1 . . ? H393 C39 H395 56.3 . . ? H394 C39 H395 109.5 . . ? C35 C39 H396 109.5 . . ? H391 C39 H396 56.3 . . ? H392 C39 H396 56.3 . . ? H393 C39 H396 141.1 . . ? H394 C39 H396 109.5 . . ? H395 C39 H396 109.5 . . ? C37 C40 H401 109.5 . . ? C37 C40 H402 109.5 . . ? H401 C40 H402 109.5 . . ? C37 C40 H403 109.5 . . ? H401 C40 H403 109.5 . . ? H402 C40 H403 109.5 . . ? C46 C41 C42 119.5(3) . . ? C46 C41 C31 118.9(3) . . ? C42 C41 C31 121.2(3) . . ? C43 C42 C41 119.1(3) . . ? C43 C42 C47 120.2(3) . . ? C41 C42 C47 120.6(3) . . ? C44 C43 C42 122.2(3) . . ? C44 C43 H43 118.9 . . ? C42 C43 H43 118.9 . . ? C45 C44 C43 117.9(3) . . ? C45 C44 C48 121.1(3) . . ? C43 C44 C48 121.0(3) . . ? C44 C45 C46 122.2(3) . . ? C44 C45 H45 118.9 . . ? C46 C45 H45 118.9 . . ? C45 C46 C41 118.9(3) . . ? C45 C46 C49 119.9(3) . . ? C41 C46 C49 121.2(3) . . ? C42 C47 H471 109.5 . . ? C42 C47 H472 109.5 . . ? H471 C47 H472 109.5 . . ? C42 C47 H473 109.5 . . ? H471 C47 H473 109.5 . . ? H472 C47 H473 109.5 . . ? C44 C48 H481 109.5 . . ? C44 C48 H482 109.5 . . ? H481 C48 H482 109.5 . . ? C44 C48 H483 109.5 . . ? H481 C48 H483 109.5 . . ? H482 C48 H483 109.5 . . ? C46 C49 H491 109.5 . . ? C46 C49 H492 109.5 . . ? H491 C49 H492 109.5 . . ? C46 C49 H493 109.5 . . ? H491 C49 H493 109.5 . . ? H492 C49 H493 109.5 . . ? O3 Si3 C51 110.87(11) . . ? O3 Si3 S31 107.94(8) . . ? C51 Si3 S31 113.11(9) . . ? O3 Si3 S32 108.48(8) . . ? C51 Si3 S32 109.39(9) . . ? S31 Si3 S32 106.89(5) . . ? Si3 S31 Li6 125.23(11) . . ? Si3 S31 Li2 68.99(11) . . ? Li6 S31 Li2 62.72(15) . . ? Si3 S31 Li13 75.91(12) . . ? Li6 S31 Li13 126.74(16) . . ? Li2 S31 Li13 136.91(17) . . ? Si3 S31 Li9 82.28(11) . . ? Li6 S31 Li9 73.83(16) . . ? Li2 S31 Li9 90.16(16) . . ? Li13 S31 Li9 60.47(16) . . ? Si3 S32 Li8 125.06(12) . . ? Si3 S32 Li13 77.92(13) . . ? Li8 S32 Li13 127.10(16) . . ? Si3 S32 Li3 68.18(11) . . ? Li8 S32 Li3 63.43(15) . . ? Li13 S32 Li3 139.12(17) . . ? Si3 S32 Li9 82.49(11) . . ? Li8 S32 Li9 74.10(16) . . ? Li13 S32 Li9 61.73(16) . . ? Li3 S32 Li9 91.00(16) . . ? Si3 O3 Li7 156.60(19) . . ? Si3 O3 Li3 98.93(18) . . ? Li7 O3 Li3 92.7(2) . . ? Si3 O3 Li2 99.38(18) . . ? Li7 O3 Li2 91.1(2) . . ? Li3 O3 Li2 122.9(2) . . ? C56 C51 C52 116.3(2) . . ? C56 C51 Si3 122.1(2) . . ? C52 C51 Si3 121.6(2) . . ? C53 C52 C51 120.7(3) . . ? C53 C52 C57 113.5(2) . . ? C51 C52 C57 125.8(2) . . ? C54 C53 C52 121.5(3) . . ? C54 C53 H53 119.3 . . ? C52 C53 H53 119.3 . . ? C53 C54 C55 119.0(3) . . ? C53 C54 H54 120.5 . . ? C55 C54 H54 120.5 . . ? C54 C55 C56 121.0(3) . . ? C54 C55 H55 119.5 . . ? C56 C55 H55 119.5 . . ? C55 C56 C51 121.6(3) . . ? C55 C56 C66 114.4(3) . . ? C51 C56 C66 124.1(2) . . ? C62 C57 C58 119.5(3) . . ? C62 C57 C52 119.6(3) . . ? C58 C57 C52 120.7(3) . . ? C59 C58 C57 119.4(3) . . ? C59 C58 C63 120.0(3) . . ? C57 C58 C63 120.6(3) . . ? C58 C59 C60 121.7(3) . . ? C58 C59 H59 119.1 . . ? C60 C59 H59 119.1 . . ? C61 C60 C59 118.1(3) . . ? C61 C60 C64 120.9(3) . . ? C59 C60 C64 121.0(3) . . ? C60 C61 C62 121.9(3) . . ? C60 C61 H61 119.1 . . ? C62 C61 H61 119.1 . . ? C61 C62 C57 119.4(3) . . ? C61 C62 C65 120.3(3) . . ? C57 C62 C65 120.2(3) . . ? C58 C63 H631 109.5 . . ? C58 C63 H632 109.5 . . ? H631 C63 H632 109.5 . . ? C58 C63 H633 109.5 . . ? H631 C63 H633 109.5 . . ? H632 C63 H633 109.5 . . ? C60 C64 H641 109.5 . . ? C60 C64 H642 109.5 . . ? H641 C64 H642 109.5 . . ? C60 C64 H643 109.5 . . ? H641 C64 H643 109.5 . . ? H642 C64 H643 109.5 . . ? C62 C65 H651 109.5 . . ? C62 C65 H652 109.5 . . ? H651 C65 H652 109.5 . . ? C62 C65 H653 109.5 . . ? H651 C65 H653 109.5 . . ? H652 C65 H653 109.5 . . ? C71 C66 C67 119.5(3) . . ? C71 C66 C56 119.8(2) . . ? C67 C66 C56 120.4(3) . . ? C68 C67 C66 118.7(3) . . ? C68 C67 C72 119.0(3) . . ? C66 C67 C72 122.2(3) . . ? C69 C68 C67 122.4(3) . . ? C69 C68 H68 118.8 . . ? C67 C68 H68 118.8 . . ? C68 C69 C70 117.9(3) . . ? C68 C69 C73 121.1(3) . . ? C70 C69 C73 121.0(3) . . ? C69 C70 C71 121.8(3) . . ? C69 C70 H70 119.1 . . ? C71 C70 H70 119.1 . . ? C70 C71 C66 119.5(3) . . ? C70 C71 C74 119.1(3) . . ? C66 C71 C74 121.3(3) . . ? C67 C72 H721 109.5 . . ? C67 C72 H722 109.5 . . ? H721 C72 H722 109.5 . . ? C67 C72 H723 109.5 . . ? H721 C72 H723 109.5 . . ? H722 C72 H723 109.5 . . ? C69 C73 H731 109.5 . . ? C69 C73 H732 109.5 . . ? H731 C73 H732 109.5 . . ? C69 C73 H733 109.5 . . ? H731 C73 H733 109.5 . . ? H732 C73 H733 109.5 . . ? C71 C74 H741 109.5 . . ? C71 C74 H742 109.5 . . ? H741 C74 H742 109.5 . . ? C71 C74 H743 109.5 . . ? H741 C74 H743 109.5 . . ? H742 C74 H743 109.5 . . ? O4 Si4 C76 110.65(11) . . ? O4 Si4 S42 108.44(8) . . ? C76 Si4 S42 110.39(8) . . ? O4 Si4 S41 107.92(8) . . ? C76 Si4 S41 113.07(9) . . ? S42 Si4 S41 106.17(5) . . ? Si4 S41 Li5 126.02(12) . . ? Si4 S41 Li4 68.61(11) . . ? Li5 S41 Li4 62.93(16) . . ? Si4 S41 Li14 76.72(12) . . ? Li5 S41 Li14 127.33(16) . . ? Li4 S41 Li14 136.96(17) . . ? Si4 S41 Li10 84.42(12) . . ? Li5 S41 Li10 73.67(16) . . ? Li4 S41 Li10 90.17(16) . . ? Li14 S41 Li10 61.15(16) . . ? Si4 S42 Li7 124.80(12) . . ? Si4 S42 Li14 77.98(13) . . ? Li7 S42 Li14 125.49(16) . . ? Si4 S42 Li3 68.20(11) . . ? Li7 S42 Li3 63.79(15) . . ? Li14 S42 Li3 138.82(16) . . ? Si4 S42 Li10 82.41(11) . . ? Li7 S42 Li10 73.34(16) . . ? Li14 S42 Li10 60.64(16) . . ? Li3 S42 Li10 91.40(16) . . ? Si4 O4 Li8 155.3(2) . . ? Si4 O4 Li3 98.99(18) . . ? Li8 O4 Li3 92.1(2) . . ? Si4 O4 Li4 100.23(18) . . ? Li8 O4 Li4 92.3(2) . . ? Li3 O4 Li4 122.0(2) . . ? C77 C76 C81 115.6(2) . . ? C77 C76 Si4 122.1(2) . . ? C81 C76 Si4 122.3(2) . . ? C78 C77 C76 121.2(3) . . ? C78 C77 C82 113.2(2) . . ? C76 C77 C82 125.6(2) . . ? C79 C78 C77 121.7(3) . . ? C79 C78 H78 119.2 . . ? C77 C78 H78 119.2 . . ? C78 C79 C80 118.8(3) . . ? C78 C79 H79 120.6 . . ? C80 C79 H79 120.6 . . ? C79 C80 C81 121.1(3) . . ? C79 C80 H80 119.4 . . ? C81 C80 H80 119.4 . . ? C80 C81 C76 121.7(3) . . ? C80 C81 C91 115.2(3) . . ? C76 C81 C91 123.1(2) . . ? C83 C82 C87 119.7(3) . . ? C83 C82 C77 120.4(2) . . ? C87 C82 C77 119.7(3) . . ? C84 C83 C82 118.7(3) . . ? C84 C83 C88 120.5(3) . . ? C82 C83 C88 120.7(3) . . ? C85 C84 C83 122.1(3) . . ? C85 C84 H84 118.9 . . ? C83 C84 H84 118.9 . . ? C86 C85 C84 117.9(3) . . ? C86 C85 C89 120.6(3) . . ? C84 C85 C89 121.4(4) . . ? C85 C86 C87 122.5(3) . . ? C85 C86 H86 118.8 . . ? C87 C86 H86 118.8 . . ? C86 C87 C82 119.1(3) . . ? C86 C87 C90 120.4(3) . . ? C82 C87 C90 120.4(3) . . ? C83 C88 H881 109.5 . . ? C83 C88 H882 109.5 . . ? H881 C88 H882 109.5 . . ? C83 C88 H883 109.5 . . ? H881 C88 H883 109.5 . . ? H882 C88 H883 109.5 . . ? C85 C89 H891 109.5 . . ? C85 C89 H892 109.5 . . ? H891 C89 H892 109.5 . . ? C85 C89 H893 109.5 . . ? H891 C89 H893 109.5 . . ? H892 C89 H893 109.5 . . ? C87 C90 H901 109.5 . . ? C87 C90 H902 109.5 . . ? H901 C90 H902 109.5 . . ? C87 C90 H903 109.5 . . ? H901 C90 H903 109.5 . . ? H902 C90 H903 109.5 . . ? C96 C91 C92 120.0(3) . . ? C96 C91 C81 119.8(2) . . ? C92 C91 C81 120.0(3) . . ? C93 C92 C91 119.2(3) . . ? C93 C92 C97 120.0(3) . . ? C91 C92 C97 120.8(3) . . ? C94 C93 C92 121.7(3) . . ? C94 C93 H93 119.2 . . ? C92 C93 H93 119.2 . . ? C93 C94 C95 118.1(3) . . ? C93 C94 C98 122.0(3) . . ? C95 C94 C98 119.8(3) . . ? C94 C95 C96 122.0(3) . . ? C94 C95 H95 119.0 . . ? C96 C95 H95 119.0 . . ? C95 C96 C91 118.8(3) . . ? C95 C96 C99 119.9(3) . . ? C91 C96 C99 121.3(3) . . ? C92 C97 H971 109.5 . . ? C92 C97 H972 109.5 . . ? H971 C97 H972 109.5 . . ? C92 C97 H973 109.5 . . ? H971 C97 H973 109.5 . . ? H972 C97 H973 109.5 . . ? C94 C98 H981 109.5 . . ? C94 C98 H982 109.5 . . ? H981 C98 H982 109.5 . . ? C94 C98 H983 109.5 . . ? H981 C98 H983 109.5 . . ? H982 C98 H983 109.5 . . ? C94 C98 H984 109.5 . . ? H981 C98 H984 141.1 . . ? H982 C98 H984 56.3 . . ? H983 C98 H984 56.3 . . ? C94 C98 H985 109.5 . . ? H981 C98 H985 56.3 . . ? H982 C98 H985 141.1 . . ? H983 C98 H985 56.3 . . ? H984 C98 H985 109.5 . . ? C94 C98 H986 109.5 . . ? H981 C98 H986 56.3 . . ? H982 C98 H986 56.3 . . ? H983 C98 H986 141.1 . . ? H984 C98 H986 109.5 . . ? H985 C98 H986 109.5 . . ? C96 C99 H991 109.5 . . ? C96 C99 H992 109.5 . . ? H991 C99 H992 109.5 . . ? C96 C99 H993 109.5 . . ? H991 C99 H993 109.5 . . ? H992 C99 H993 109.5 . . ? O2 Li1 O1 144.8(3) . . ? O2 Li1 S11 100.0(2) . . ? O1 Li1 S11 83.55(18) . . ? O2 Li1 S21 83.65(18) . . ? O1 Li1 S21 100.4(2) . . ? S11 Li1 S21 167.4(2) . . ? O3 Li2 O2 147.7(3) . . ? O3 Li2 S22 99.9(2) . . ? O2 Li2 S22 83.37(19) . . ? O3 Li2 S31 83.51(19) . . ? O2 Li2 S31 101.8(2) . . ? S22 Li2 S31 164.7(2) . . ? O4 Li3 O3 145.8(3) . . ? O4 Li3 S42 83.94(18) . . ? O3 Li3 S42 99.7(2) . . ? O4 Li3 S32 100.2(2) . . ? O3 Li3 S32 84.02(18) . . ? S42 Li3 S32 166.7(2) . . ? O4 Li4 O1 150.4(3) . . ? O4 Li4 S41 83.07(18) . . ? O1 Li4 S41 101.0(2) . . ? O4 Li4 S12 100.1(2) . . ? O1 Li4 S12 82.73(18) . . ? S41 Li4 S12 166.6(2) . . ? O1 Li5 S21 104.4(2) . . ? O1 Li5 S41 104.0(2) . . ? S21 Li5 S41 107.33(18) . . ? O2 Li6 S11 103.4(2) . . ? O2 Li6 S31 104.2(2) . . ? S11 Li6 S31 111.58(19) . . ? O3 Li7 S22 105.3(2) . . ? O3 Li7 S42 103.7(2) . . ? S22 Li7 S42 111.54(18) . . ? O4 Li8 S32 104.0(2) . . ? O4 Li8 S12 104.3(2) . . ? S32 Li8 S12 107.28(18) . . ? Cl1 Li9 S12 98.66(17) . . ? Cl1 Li9 S32 99.26(18) . . ? S12 Li9 S32 100.63(18) . . ? Cl1 Li9 S31 97.25(17) . . ? S12 Li9 S31 164.0(2) . . ? S32 Li9 S31 78.71(14) . . ? Cl1 Li9 S11 97.38(16) . . ? S12 Li9 S11 76.68(13) . . ? S32 Li9 S11 163.4(2) . . ? S31 Li9 S11 99.29(17) . . ? Cl2 Li10 S21 99.37(18) . . ? Cl2 Li10 S41 100.22(18) . . ? S21 Li10 S41 101.43(17) . . ? Cl2 Li10 S22 97.20(17) . . ? S21 Li10 S22 78.22(14) . . ? S41 Li10 S22 162.4(2) . . ? Cl2 Li10 S42 96.82(17) . . ? S21 Li10 S42 163.7(2) . . ? S41 Li10 S42 77.48(14) . . ? S22 Li10 S42 97.85(17) . . ? Cl1 Li11 S11 109.5(2) . . ? Cl1 Li11 S12 102.84(19) . . ? S11 Li11 S12 82.50(16) . . ? Cl2 Li12 S22 108.2(2) . . ? Cl2 Li12 S21 101.2(2) . . ? S22 Li12 S21 81.07(17) . . ? Cl1 Li13 S32 106.5(2) . . ? Cl1 Li13 S31 101.8(2) . . ? S32 Li13 S31 81.85(16) . . ? Cl2 Li14 S42 105.0(2) . . ? Cl2 Li14 S41 104.69(19) . . ? S42 Li14 S41 81.77(15) . . ? Li11 Cl1 Li13 133.53(19) . . ? Li11 Cl1 Li9 66.54(17) . . ? Li13 Cl1 Li9 67.00(18) . . ? Li12 Cl2 Li14 133.8(2) . . ? Li12 Cl2 Li10 67.41(19) . . ? Li14 Cl2 Li10 66.74(17) . . ? C102 C101 H101 109.5 . . ? C102 C101 H102 109.5 . . ? H101 C101 H102 109.5 . . ? C102 C101 H103 109.5 . . ? H101 C101 H103 109.5 . . ? H102 C101 H103 109.5 . . ? C101 C102 C103 112.1(4) . . ? C101 C102 H104 109.2 . . ? C103 C102 H104 109.2 . . ? C101 C102 H105 109.2 . . ? C103 C102 H105 109.2 . . ? H104 C102 H105 107.9 . . ? C104 C103 C102 113.7(4) . . ? C104 C103 H106 108.8 . . ? C102 C103 H106 108.8 . . ? C104 C103 H107 108.8 . . ? C102 C103 H107 108.8 . . ? H106 C103 H107 107.7 . . ? C103 C104 C105 112.8(4) . . ? C103 C104 H108 109.0 . . ? C105 C104 H108 109.0 . . ? C103 C104 H109 109.0 . . ? C105 C104 H109 109.0 . . ? H108 C104 H109 107.8 . . ? C104 C105 H110 109.5 . . ? C104 C105 H111 109.5 . . ? H110 C105 H111 109.5 . . ? C104 C105 H112 109.5 . . ? H110 C105 H112 109.5 . . ? H111 C105 H112 109.5 . . ? C202 C201 H201 109.5 . . ? C202 C201 H202 109.5 . . ? H201 C201 H202 109.5 . . ? C202 C201 H203 109.5 . . ? H201 C201 H203 109.5 . . ? H202 C201 H203 109.5 . . ? C203 C202 C201 111.5(4) . . ? C203 C202 H204 109.3 . . ? C201 C202 H204 109.3 . . ? C203 C202 H205 109.3 . . ? C201 C202 H205 109.3 . . ? H204 C202 H205 108.0 . . ? C202 C203 C204 115.2(5) . . ? C202 C203 H206 108.5 . . ? C204 C203 H206 108.5 . . ? C202 C203 H207 108.5 . . ? C204 C203 H207 108.5 . . ? H206 C203 H207 107.5 . . ? C203 C204 C205 112.0(6) . . ? C203 C204 H208 109.2 . . ? C205 C204 H208 109.2 . . ? C203 C204 H209 109.2 . . ? C205 C204 H209 109.2 . . ? H208 C204 H209 107.9 . . ? C204 C205 H210 109.5 . . ? C204 C205 H211 109.5 . . ? H210 C205 H211 109.5 . . ? C204 C205 H212 109.5 . . ? H210 C205 H212 109.5 . . ? H211 C205 H212 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Si1 S11 Li6 -29.95(17) . . . . ? C1 Si1 S11 Li6 -153.95(17) . . . . ? S12 Si1 S11 Li6 86.54(15) . . . . ? O1 Si1 S11 Li11 -151.05(14) . . . . ? C1 Si1 S11 Li11 84.95(15) . . . . ? S12 Si1 S11 Li11 -34.56(12) . . . . ? O1 Si1 S11 Li1 3.18(14) . . . . ? C1 Si1 S11 Li1 -120.82(16) . . . . ? S12 Si1 S11 Li1 119.67(12) . . . . ? O1 Si1 S11 Li9 -90.78(13) . . . . ? C1 Si1 S11 Li9 145.23(14) . . . . ? S12 Si1 S11 Li9 25.72(11) . . . . ? O1 Si1 S12 Li8 21.02(17) . . . . ? C1 Si1 S12 Li8 142.20(17) . . . . ? S11 Si1 S12 Li8 -95.10(15) . . . . ? O1 Si1 S12 Li11 149.94(14) . . . . ? C1 Si1 S12 Li11 -88.88(15) . . . . ? S11 Si1 S12 Li11 33.82(12) . . . . ? O1 Si1 S12 Li4 -4.07(14) . . . . ? C1 Si1 S12 Li4 117.10(15) . . . . ? S11 Si1 S12 Li4 -120.20(12) . . . . ? O1 Si1 S12 Li9 88.55(13) . . . . ? C1 Si1 S12 Li9 -150.28(14) . . . . ? S11 Si1 S12 Li9 -27.58(11) . . . . ? C1 Si1 O1 Li5 5.0(5) . . . . ? S12 Si1 O1 Li5 124.5(5) . . . . ? S11 Si1 O1 Li5 -120.3(5) . . . . ? C1 Si1 O1 Li4 -114.18(19) . . . . ? S12 Si1 O1 Li4 5.31(18) . . . . ? S11 Si1 O1 Li4 120.46(17) . . . . ? C1 Si1 O1 Li1 121.28(19) . . . . ? S12 Si1 O1 Li1 -119.22(17) . . . . ? S11 Si1 O1 Li1 -4.07(18) . . . . ? O1 Si1 C1 C2 2.5(3) . . . . yes S12 Si1 C1 C2 -117.0(2) . . . . ? S11 Si1 C1 C2 124.7(2) . . . . ? O1 Si1 C1 C6 175.8(2) . . . . yes S12 Si1 C1 C6 56.3(2) . . . . ? S11 Si1 C1 C6 -62.0(2) . . . . ? C6 C1 C2 C3 -2.8(4) . . . . ? Si1 C1 C2 C3 170.9(2) . . . . ? C6 C1 C2 C7 175.0(3) . . . . ? Si1 C1 C2 C7 -11.3(4) . . . . ? C1 C2 C3 C4 0.9(5) . . . . ? C7 C2 C3 C4 -177.1(3) . . . . ? C2 C3 C4 C5 1.0(5) . . . . ? C3 C4 C5 C6 -0.9(5) . . . . ? C4 C5 C6 C1 -1.1(5) . . . . ? C4 C5 C6 C16 176.9(3) . . . . ? C2 C1 C6 C5 2.8(4) . . . . ? Si1 C1 C6 C5 -170.9(2) . . . . ? C2 C1 C6 C16 -174.9(3) . . . . ? Si1 C1 C6 C16 11.4(4) . . . . ? C3 C2 C7 C12 95.0(3) . . . . ? C1 C2 C7 C12 -82.9(4) . . . . ? C3 C2 C7 C8 -80.4(3) . . . . ? C1 C2 C7 C8 101.6(3) . . . . yes C12 C7 C8 C9 0.4(4) . . . . ? C2 C7 C8 C9 175.9(2) . . . . ? C12 C7 C8 C13 178.2(3) . . . . ? C2 C7 C8 C13 -6.4(4) . . . . ? C7 C8 C9 C10 0.6(4) . . . . ? C13 C8 C9 C10 -177.1(3) . . . . ? C8 C9 C10 C11 -0.8(4) . . . . ? C8 C9 C10 C14 177.4(3) . . . . ? C9 C10 C11 C12 -0.1(4) . . . . ? C14 C10 C11 C12 -178.3(3) . . . . ? C10 C11 C12 C7 1.1(4) . . . . ? C10 C11 C12 C15 -179.7(3) . . . . ? C8 C7 C12 C11 -1.3(4) . . . . ? C2 C7 C12 C11 -176.7(3) . . . . ? C8 C7 C12 C15 179.6(3) . . . . ? C2 C7 C12 C15 4.1(4) . . . . ? C5 C6 C16 C21 -95.7(3) . . . . ? C1 C6 C16 C21 82.2(4) . . . . ? C5 C6 C16 C17 78.5(3) . . . . ? C1 C6 C16 C17 -103.6(3) . . . . yes C21 C16 C17 C18 -4.7(4) . . . . ? C6 C16 C17 C18 -179.0(2) . . . . ? C21 C16 C17 C22 174.6(3) . . . . ? C6 C16 C17 C22 0.3(4) . . . . ? C16 C17 C18 C19 1.8(4) . . . . ? C22 C17 C18 C19 -177.4(3) . . . . ? C17 C18 C19 C20 1.3(4) . . . . ? C17 C18 C19 C23 -178.3(3) . . . . ? C18 C19 C20 C21 -1.5(4) . . . . ? C23 C19 C20 C21 178.0(3) . . . . ? C19 C20 C21 C16 -1.4(4) . . . . ? C19 C20 C21 C24 176.9(3) . . . . ? C17 C16 C21 C20 4.5(4) . . . . ? C6 C16 C21 C20 178.7(3) . . . . ? C17 C16 C21 C24 -173.8(3) . . . . ? C6 C16 C21 C24 0.5(4) . . . . ? O2 Si2 S21 Li5 -23.08(16) . . . . ? C26 Si2 S21 Li5 -144.41(17) . . . . ? S22 Si2 S21 Li5 92.73(15) . . . . ? O2 Si2 S21 Li1 5.57(14) . . . . ? C26 Si2 S21 Li1 -115.76(15) . . . . ? S22 Si2 S21 Li1 121.38(13) . . . . ? O2 Si2 S21 Li10 -89.19(14) . . . . ? C26 Si2 S21 Li10 149.47(15) . . . . ? S22 Si2 S21 Li10 26.62(12) . . . . ? O2 Si2 S21 Li12 -149.83(15) . . . . ? C26 Si2 S21 Li12 88.83(16) . . . . ? S22 Si2 S21 Li12 -34.02(13) . . . . ? O2 Si2 S22 Li7 27.66(17) . . . . ? C26 Si2 S22 Li7 151.45(17) . . . . ? S21 Si2 S22 Li7 -89.02(15) . . . . ? O2 Si2 S22 Li12 153.28(15) . . . . ? C26 Si2 S22 Li12 -82.93(17) . . . . ? S21 Si2 S22 Li12 36.60(14) . . . . ? O2 Si2 S22 Li2 -3.20(14) . . . . ? C26 Si2 S22 Li2 120.59(16) . . . . ? S21 Si2 S22 Li2 -119.88(13) . . . . ? O2 Si2 S22 Li10 90.88(14) . . . . ? C26 Si2 S22 Li10 -145.33(15) . . . . ? S21 Si2 S22 Li10 -25.80(12) . . . . ? C26 Si2 O2 Li6 -5.5(5) . . . . ? S21 Si2 O2 Li6 -125.0(5) . . . . ? S22 Si2 O2 Li6 119.6(5) . . . . ? C26 Si2 O2 Li1 112.20(19) . . . . ? S21 Si2 O2 Li1 -7.24(18) . . . . ? S22 Si2 O2 Li1 -122.69(17) . . . . ? C26 Si2 O2 Li2 -120.99(19) . . . . ? S21 Si2 O2 Li2 119.57(17) . . . . ? S22 Si2 O2 Li2 4.12(18) . . . . ? O2 Si2 C26 C27 -6.4(3) . . . . yes S21 Si2 C26 C27 113.3(2) . . . . ? S22 Si2 C26 C27 -128.0(2) . . . . ? O2 Si2 C26 C31 180.0(2) . . . . yes S21 Si2 C26 C31 -60.3(2) . . . . ? S22 Si2 C26 C31 58.4(2) . . . . ? C31 C26 C27 C28 5.2(4) . . . . ? Si2 C26 C27 C28 -168.7(2) . . . . ? C31 C26 C27 C32 -169.6(3) . . . . ? Si2 C26 C27 C32 16.5(4) . . . . ? C26 C27 C28 C29 -4.5(5) . . . . ? C32 C27 C28 C29 170.8(3) . . . . ? C27 C28 C29 C30 1.2(5) . . . . ? C28 C29 C30 C31 1.2(5) . . . . ? C29 C30 C31 C26 -0.2(5) . . . . ? C29 C30 C31 C41 -176.9(3) . . . . ? C27 C26 C31 C30 -3.0(4) . . . . ? Si2 C26 C31 C30 170.9(2) . . . . ? C27 C26 C31 C41 173.4(3) . . . . ? Si2 C26 C31 C41 -12.7(4) . . . . ? C28 C27 C32 C33 75.3(4) . . . . ? C26 C27 C32 C33 -109.6(3) . . . . yes C28 C27 C32 C37 -99.5(3) . . . . ? C26 C27 C32 C37 75.6(4) . . . . ? C37 C32 C33 C34 -1.8(4) . . . . ? C27 C32 C33 C34 -176.6(3) . . . . ? C37 C32 C33 C38 -179.3(3) . . . . ? C27 C32 C33 C38 6.0(4) . . . . ? C32 C33 C34 C35 0.5(4) . . . . ? C38 C33 C34 C35 178.0(3) . . . . ? C33 C34 C35 C36 0.6(4) . . . . ? C33 C34 C35 C39 -177.4(3) . . . . ? C34 C35 C36 C37 -0.5(4) . . . . ? C39 C35 C36 C37 177.5(3) . . . . ? C35 C36 C37 C32 -0.8(4) . . . . ? C35 C36 C37 C40 -179.6(3) . . . . ? C33 C32 C37 C36 1.9(4) . . . . ? C27 C32 C37 C36 176.8(3) . . . . ? C33 C32 C37 C40 -179.2(3) . . . . ? C27 C32 C37 C40 -4.3(4) . . . . ? C30 C31 C41 C46 93.9(3) . . . . ? C26 C31 C41 C46 -82.8(4) . . . . ? C30 C31 C41 C42 -78.8(4) . . . . ? C26 C31 C41 C42 104.6(3) . . . . yes C46 C41 C42 C43 4.4(4) . . . . ? C31 C41 C42 C43 177.0(3) . . . . ? C46 C41 C42 C47 -174.0(3) . . . . ? C31 C41 C42 C47 -1.4(4) . . . . ? C41 C42 C43 C44 -0.8(5) . . . . ? C47 C42 C43 C44 177.5(3) . . . . ? C42 C43 C44 C45 -2.0(5) . . . . ? C42 C43 C44 C48 178.1(3) . . . . ? C43 C44 C45 C46 1.4(5) . . . . ? C48 C44 C45 C46 -178.8(3) . . . . ? C44 C45 C46 C41 2.1(5) . . . . ? C44 C45 C46 C49 -177.2(3) . . . . ? C42 C41 C46 C45 -5.0(4) . . . . ? C31 C41 C46 C45 -177.8(3) . . . . ? C42 C41 C46 C49 174.3(3) . . . . ? C31 C41 C46 C49 1.5(4) . . . . ? O3 Si3 S31 Li6 26.01(16) . . . . ? C51 Si3 S31 Li6 149.06(17) . . . . ? S32 Si3 S31 Li6 -90.50(14) . . . . ? O3 Si3 S31 Li2 -3.25(14) . . . . ? C51 Si3 S31 Li2 119.80(15) . . . . ? S32 Si3 S31 Li2 -119.76(12) . . . . ? O3 Si3 S31 Li13 151.31(14) . . . . ? C51 Si3 S31 Li13 -85.65(15) . . . . ? S32 Si3 S31 Li13 34.80(12) . . . . ? O3 Si3 S31 Li9 89.92(13) . . . . ? C51 Si3 S31 Li9 -147.04(15) . . . . ? S32 Si3 S31 Li9 -26.60(12) . . . . ? O3 Si3 S32 Li8 -24.93(16) . . . . ? C51 Si3 S32 Li8 -145.98(16) . . . . ? S31 Si3 S32 Li8 91.23(14) . . . . ? O3 Si3 S32 Li13 -152.04(14) . . . . ? C51 Si3 S32 Li13 86.90(15) . . . . ? S31 Si3 S32 Li13 -35.89(13) . . . . ? O3 Si3 S32 Li3 4.67(14) . . . . ? C51 Si3 S32 Li3 -116.39(15) . . . . ? S31 Si3 S32 Li3 120.82(13) . . . . ? O3 Si3 S32 Li9 -89.45(13) . . . . ? C51 Si3 S32 Li9 149.50(14) . . . . ? S31 Si3 S32 Li9 26.70(12) . . . . ? C51 Si3 O3 Li7 -4.9(5) . . . . ? S31 Si3 O3 Li7 119.5(5) . . . . ? S32 Si3 O3 Li7 -125.0(5) . . . . ? C51 Si3 O3 Li3 114.11(19) . . . . ? S31 Si3 O3 Li3 -121.49(17) . . . . ? S32 Si3 O3 Li3 -6.02(18) . . . . ? C51 Si3 O3 Li2 -120.22(18) . . . . ? S31 Si3 O3 Li2 4.17(17) . . . . ? S32 Si3 O3 Li2 119.64(16) . . . . ? O3 Si3 C51 C52 2.0(3) . . . . yes O3 Si3 C51 C56 -174.4(2) . . . . yes S31 Si3 C51 C56 64.2(2) . . . . ? S32 Si3 C51 C56 -54.8(2) . . . . ? S31 Si3 C51 C52 -119.4(2) . . . . ? S32 Si3 C51 C52 121.6(2) . . . . ? C56 C51 C52 C53 2.0(4) . . . . ? Si3 C51 C52 C53 -174.6(2) . . . . ? C56 C51 C52 C57 -177.1(3) . . . . ? Si3 C51 C52 C57 6.3(4) . . . . ? C51 C52 C53 C54 -0.5(4) . . . . ? C57 C52 C53 C54 178.6(3) . . . . ? C52 C53 C54 C55 -0.9(4) . . . . ? C53 C54 C55 C56 0.7(4) . . . . ? C54 C55 C56 C51 0.8(4) . . . . ? C54 C55 C56 C66 -179.1(3) . . . . ? C52 C51 C56 C55 -2.1(4) . . . . ? Si3 C51 C56 C55 174.5(2) . . . . ? C52 C51 C56 C66 177.8(3) . . . . ? Si3 C51 C56 C66 -5.6(4) . . . . ? C53 C52 C57 C62 -91.2(3) . . . . ? C51 C52 C57 C62 87.9(3) . . . . ? C53 C52 C57 C58 83.5(3) . . . . ? C51 C52 C57 C58 -97.4(3) . . . . yes C62 C57 C58 C59 0.3(4) . . . . ? C52 C57 C58 C59 -174.3(2) . . . . ? C62 C57 C58 C63 -177.2(2) . . . . ? C52 C57 C58 C63 8.1(4) . . . . ? C57 C58 C59 C60 0.5(4) . . . . ? C63 C58 C59 C60 178.1(3) . . . . ? C58 C59 C60 C61 -0.7(4) . . . . ? C58 C59 C60 C64 -178.8(3) . . . . ? C59 C60 C61 C62 0.0(4) . . . . ? C64 C60 C61 C62 178.0(3) . . . . ? C60 C61 C62 C57 0.9(4) . . . . ? C60 C61 C62 C65 -175.9(3) . . . . ? C58 C57 C62 C61 -1.0(4) . . . . ? C52 C57 C62 C61 173.7(2) . . . . ? C58 C57 C62 C65 175.8(2) . . . . ? C52 C57 C62 C65 -9.5(4) . . . . ? C55 C56 C66 C71 -78.8(3) . . . . ? C51 C56 C66 C71 101.2(3) . . . . ? C55 C56 C66 C67 94.0(3) . . . . ? C51 C56 C66 C67 -86.0(3) . . . . yes C71 C66 C67 C68 -4.3(4) . . . . ? C56 C66 C67 C68 -177.1(3) . . . . ? C71 C66 C67 C72 172.6(3) . . . . ? C56 C66 C67 C72 -0.2(4) . . . . ? C66 C67 C68 C69 1.8(4) . . . . ? C72 C67 C68 C69 -175.2(3) . . . . ? C67 C68 C69 C70 0.8(4) . . . . ? C67 C68 C69 C73 -178.5(3) . . . . ? C68 C69 C70 C71 -1.0(4) . . . . ? C73 C69 C70 C71 178.3(3) . . . . ? C69 C70 C71 C66 -1.5(4) . . . . ? C69 C70 C71 C74 178.0(3) . . . . ? C67 C66 C71 C70 4.1(4) . . . . ? C56 C66 C71 C70 177.0(3) . . . . ? C67 C66 C71 C74 -175.3(3) . . . . ? C56 C66 C71 C74 -2.4(4) . . . . ? O4 Si4 S41 Li5 24.12(16) . . . . ? C76 Si4 S41 Li5 146.83(16) . . . . ? S42 Si4 S41 Li5 -91.98(15) . . . . ? O4 Si4 S41 Li4 -3.13(14) . . . . ? C76 Si4 S41 Li4 119.59(15) . . . . ? S42 Si4 S41 Li4 -119.23(13) . . . . ? O4 Si4 S41 Li14 150.90(14) . . . . ? C76 Si4 S41 Li14 -86.39(15) . . . . ? S42 Si4 S41 Li14 34.79(12) . . . . ? O4 Si4 S41 Li10 89.25(13) . . . . ? C76 Si4 S41 Li10 -148.03(14) . . . . ? S42 Si4 S41 Li10 -26.85(11) . . . . ? O4 Si4 S42 Li7 -26.07(16) . . . . ? C76 Si4 S42 Li7 -147.43(16) . . . . ? S41 Si4 S42 Li7 89.68(14) . . . . ? O4 Si4 S42 Li14 -151.15(14) . . . . ? C76 Si4 S42 Li14 87.48(15) . . . . ? S41 Si4 S42 Li14 -35.41(12) . . . . ? O4 Si4 S42 Li3 4.91(14) . . . . ? C76 Si4 S42 Li3 -116.45(16) . . . . ? S41 Si4 S42 Li3 120.66(13) . . . . ? O4 Si4 S42 Li10 -89.66(13) . . . . ? C76 Si4 S42 Li10 148.97(14) . . . . ? S41 Si4 S42 Li10 26.08(11) . . . . ? C76 Si4 O4 Li8 -0.7(5) . . . . ? S42 Si4 O4 Li8 -121.9(4) . . . . ? S41 Si4 O4 Li8 123.4(4) . . . . ? C76 Si4 O4 Li3 114.86(19) . . . . ? S42 Si4 O4 Li3 -6.35(19) . . . . ? S41 Si4 O4 Li3 -120.96(17) . . . . ? C76 Si4 O4 Li4 -120.10(19) . . . . ? S42 Si4 O4 Li4 118.69(17) . . . . ? S41 Si4 O4 Li4 4.08(18) . . . . ? O4 Si4 C76 C77 0.8(2) . . . . yes S42 Si4 C76 C77 120.9(2) . . . . ? S41 Si4 C76 C77 -120.3(2) . . . . ? O4 Si4 C76 C81 -177.3(2) . . . . yes S42 Si4 C76 C81 -57.2(2) . . . . ? S41 Si4 C76 C81 61.6(2) . . . . ? C81 C76 C77 C78 0.6(4) . . . . ? Si4 C76 C77 C78 -177.6(2) . . . . ? C81 C76 C77 C82 -178.7(2) . . . . ? Si4 C76 C77 C82 3.0(4) . . . . ? C76 C77 C78 C79 0.4(4) . . . . ? C82 C77 C78 C79 179.8(3) . . . . ? C77 C78 C79 C80 -1.0(5) . . . . ? C78 C79 C80 C81 0.7(5) . . . . ? C79 C80 C81 C76 0.3(4) . . . . ? C79 C80 C81 C91 -179.4(3) . . . . ? C77 C76 C81 C80 -0.9(4) . . . . ? Si4 C76 C81 C80 177.3(2) . . . . ? C77 C76 C81 C91 178.8(2) . . . . ? Si4 C76 C81 C91 -3.0(4) . . . . ? C78 C77 C82 C83 80.7(3) . . . . ? C76 C77 C82 C83 -99.9(3) . . . . yes C78 C77 C82 C87 -94.2(3) . . . . ? C76 C77 C82 C87 85.2(3) . . . . ? C87 C82 C83 C84 0.0(4) . . . . ? C77 C82 C83 C84 -175.0(3) . . . . ? C87 C82 C83 C88 -177.3(3) . . . . ? C77 C82 C83 C88 7.8(4) . . . . ? C82 C83 C84 C85 0.9(4) . . . . ? C88 C83 C84 C85 178.2(3) . . . . ? C83 C84 C85 C86 -0.6(5) . . . . ? C83 C84 C85 C89 -177.6(3) . . . . ? C84 C85 C86 C87 -0.7(5) . . . . ? C89 C85 C86 C87 176.3(3) . . . . ? C85 C86 C87 C82 1.5(5) . . . . ? C85 C86 C87 C90 -174.8(3) . . . . ? C83 C82 C87 C86 -1.2(4) . . . . ? C77 C82 C87 C86 173.8(3) . . . . ? C83 C82 C87 C90 175.2(3) . . . . ? C77 C82 C87 C90 -9.8(4) . . . . ? C80 C81 C91 C96 90.2(3) . . . . ? C76 C81 C91 C96 -89.5(3) . . . . ? C80 C81 C91 C92 -83.8(3) . . . . ? C76 C81 C91 C92 96.5(3) . . . . yes C96 C91 C92 C93 4.7(4) . . . . ? C81 C91 C92 C93 178.8(3) . . . . ? C96 C91 C92 C97 -173.8(3) . . . . ? C81 C91 C92 C97 0.3(4) . . . . ? C91 C92 C93 C94 -1.5(4) . . . . ? C97 C92 C93 C94 177.1(3) . . . . ? C92 C93 C94 C95 -1.4(5) . . . . ? C92 C93 C94 C98 177.0(3) . . . . ? C93 C94 C95 C96 1.0(5) . . . . ? C98 C94 C95 C96 -177.4(3) . . . . ? C94 C95 C96 C91 2.2(4) . . . . ? C94 C95 C96 C99 -177.5(3) . . . . ? C92 C91 C96 C95 -5.1(4) . . . . ? C81 C91 C96 C95 -179.2(3) . . . . ? C92 C91 C96 C99 174.7(3) . . . . ? C81 C91 C96 C99 0.6(4) . . . . ? Si2 O2 Li1 O1 104.7(5) . . . . ? Li6 O2 Li1 O1 -96.4(5) . . . . ? Li2 O2 Li1 O1 -3.4(6) . . . . yes Si2 O2 Li1 S11 -162.28(14) . . . . ? Li6 O2 Li1 S11 -3.3(2) . . . . ? Li2 O2 Li1 S11 89.6(3) . . . . ? Si2 O2 Li1 S21 5.57(14) . . . . ? Li6 O2 Li1 S21 164.51(19) . . . . ? Li2 O2 Li1 S21 -102.5(2) . . . . ? Si1 O1 Li1 O2 101.4(5) . . . . ? Li5 O1 Li1 O2 -99.5(5) . . . . ? Li4 O1 Li1 O2 -6.3(6) . . . . yes Si1 O1 Li1 S11 3.19(14) . . . . ? Li5 O1 Li1 S11 162.26(19) . . . . ? Li4 O1 Li1 S11 -104.6(2) . . . . ? Si1 O1 Li1 S21 -164.76(13) . . . . ? Li5 O1 Li1 S21 -5.7(2) . . . . ? Li4 O1 Li1 S21 87.5(3) . . . . ? Si1 S11 Li1 O2 -147.2(2) . . . . ? Li6 S11 Li1 O2 2.73(18) . . . . ? Li11 S11 Li1 O2 -107.4(3) . . . . ? Li9 S11 Li1 O2 -66.9(2) . . . . ? Si1 S11 Li1 O1 -2.57(11) . . . . ? Li6 S11 Li1 O1 147.3(2) . . . . ? Li11 S11 Li1 O1 37.2(3) . . . . ? Li9 S11 Li1 O1 77.69(18) . . . . ? Si1 S11 Li1 S21 106.8(9) . . . . ? Li6 S11 Li1 S21 -103.3(10) . . . . ? Li11 S11 Li1 S21 146.6(9) . . . . ? Li9 S11 Li1 S21 -173.0(9) . . . . ? Si2 S21 Li1 O2 -4.55(11) . . . . ? Li5 S21 Li1 O2 149.3(2) . . . . ? Li10 S21 Li1 O2 78.05(19) . . . . ? Li12 S21 Li1 O2 30.6(3) . . . . ? Si2 S21 Li1 O1 -149.2(2) . . . . ? Li5 S21 Li1 O1 4.66(18) . . . . ? Li10 S21 Li1 O1 -66.6(2) . . . . ? Li12 S21 Li1 O1 -114.0(2) . . . . ? Si2 S21 Li1 S11 103.2(9) . . . . ? Li5 S21 Li1 S11 -102.9(9) . . . . ? Li10 S21 Li1 S11 -174.2(9) . . . . ? Li12 S21 Li1 S11 138.4(9) . . . . ? Si3 O3 Li2 O2 -105.1(5) . . . . ? Li7 O3 Li2 O2 96.0(6) . . . . ? Li3 O3 Li2 O2 2.0(7) . . . . yes Si3 O3 Li2 S22 161.64(13) . . . . ? Li7 O3 Li2 S22 2.7(2) . . . . ? Li3 O3 Li2 S22 -91.3(3) . . . . ? Si3 O3 Li2 S31 -3.27(14) . . . . ? Li7 O3 Li2 S31 -162.23(19) . . . . ? Li3 O3 Li2 S31 103.8(2) . . . . ? Si2 O2 Li2 O3 -101.3(5) . . . . ? Li6 O2 Li2 O3 100.2(6) . . . . ? Li1 O2 Li2 O3 6.4(7) . . . . yes Si2 O2 Li2 S22 -3.24(14) . . . . ? Li6 O2 Li2 S22 -161.74(19) . . . . ? Li1 O2 Li2 S22 104.5(2) . . . . ? Si2 O2 Li2 S31 162.13(14) . . . . ? Li6 O2 Li2 S31 3.6(2) . . . . ? Li1 O2 Li2 S31 -90.1(3) . . . . ? Si2 S22 Li2 O3 150.2(2) . . . . ? Li7 S22 Li2 O3 -2.22(18) . . . . ? Li12 S22 Li2 O3 111.1(3) . . . . ? Li10 S22 Li2 O3 69.4(2) . . . . ? Si2 S22 Li2 O2 2.61(11) . . . . ? Li7 S22 Li2 O2 -149.8(2) . . . . ? Li12 S22 Li2 O2 -36.4(3) . . . . ? Li10 S22 Li2 O2 -78.11(19) . . . . ? Si2 S22 Li2 S31 -108.1(8) . . . . ? Li7 S22 Li2 S31 99.6(8) . . . . ? Li12 S22 Li2 S31 -147.1(7) . . . . ? Li10 S22 Li2 S31 171.2(8) . . . . ? Si3 S31 Li2 O3 2.64(11) . . . . ? Li6 S31 Li2 O3 -150.7(2) . . . . ? Li13 S31 Li2 O3 -35.0(3) . . . . ? Li9 S31 Li2 O3 -79.02(18) . . . . ? Si3 S31 Li2 O2 150.4(2) . . . . ? Li6 S31 Li2 O2 -2.94(18) . . . . ? Li13 S31 Li2 O2 112.8(2) . . . . ? Li9 S31 Li2 O2 68.7(2) . . . . ? Si3 S31 Li2 S22 -101.3(8) . . . . ? Li6 S31 Li2 S22 105.4(8) . . . . ? Li13 S31 Li2 S22 -138.9(7) . . . . ? Li9 S31 Li2 S22 177.0(8) . . . . ? Si4 O4 Li3 O3 103.3(5) . . . . ? Li8 O4 Li3 O3 -98.9(5) . . . . ? Li4 O4 Li3 O3 -4.9(6) . . . . yes Si4 O4 Li3 S42 4.94(14) . . . . ? Li8 O4 Li3 S42 162.78(19) . . . . ? Li4 O4 Li3 S42 -103.2(2) . . . . ? Si4 O4 Li3 S32 -162.29(14) . . . . ? Li8 O4 Li3 S32 -4.4(2) . . . . ? Li4 O4 Li3 S32 89.6(3) . . . . ? Si3 O3 Li3 O4 104.1(5) . . . . ? Li7 O3 Li3 O4 -96.2(5) . . . . ? Li2 O3 Li3 O4 -3.2(7) . . . . yes Si3 O3 Li3 S42 -162.40(14) . . . . ? Li7 O3 Li3 S42 -2.8(2) . . . . ? Li2 O3 Li3 S42 90.3(3) . . . . ? Si3 O3 Li3 S32 4.69(14) . . . . ? Li7 O3 Li3 S32 164.33(18) . . . . ? Li2 O3 Li3 S32 -102.6(2) . . . . ? Si4 S42 Li3 O4 -4.01(12) . . . . ? Li7 S42 Li3 O4 147.9(2) . . . . ? Li14 S42 Li3 O4 33.0(3) . . . . ? Li10 S42 Li3 O4 77.25(19) . . . . ? Si4 S42 Li3 O3 -149.6(2) . . . . ? Li7 S42 Li3 O3 2.25(18) . . . . ? Li14 S42 Li3 O3 -112.6(2) . . . . ? Li10 S42 Li3 O3 -68.4(2) . . . . ? Si4 S42 Li3 S32 105.1(9) . . . . ? Li7 S42 Li3 S32 -103.0(9) . . . . ? Li14 S42 Li3 S32 142.2(8) . . . . ? Li10 S42 Li3 S32 -173.6(9) . . . . ? Si3 S32 Li3 O4 -149.5(2) . . . . ? Li8 S32 Li3 O4 3.64(18) . . . . ? Li13 S32 Li3 O4 -113.3(2) . . . . ? Li9 S32 Li3 O4 -68.0(2) . . . . ? Si3 S32 Li3 O3 -3.80(11) . . . . ? Li8 S32 Li3 O3 149.3(2) . . . . ? Li13 S32 Li3 O3 32.4(3) . . . . ? Li9 S32 Li3 O3 77.69(19) . . . . ? Si3 S32 Li3 S42 103.2(9) . . . . ? Li8 S32 Li3 S42 -103.7(9) . . . . ? Li13 S32 Li3 S42 139.4(8) . . . . ? Li9 S32 Li3 S42 -175.3(9) . . . . ? Si4 O4 Li4 O1 -103.3(6) . . . . ? Li8 O4 Li4 O1 98.1(6) . . . . ? Li3 O4 Li4 O1 4.2(7) . . . . yes Si4 O4 Li4 S41 -3.18(14) . . . . ? Li8 O4 Li4 S41 -161.80(19) . . . . ? Li3 O4 Li4 S41 104.3(2) . . . . ? Si4 O4 Li4 S12 163.63(13) . . . . ? Li8 O4 Li4 S12 5.0(2) . . . . ? Li3 O4 Li4 S12 -88.9(3) . . . . ? Si1 O1 Li4 O4 -101.8(6) . . . . ? Li5 O1 Li4 O4 98.6(6) . . . . ? Li1 O1 Li4 O4 5.6(7) . . . . yes Si1 O1 Li4 S41 162.85(13) . . . . ? Li5 O1 Li4 S41 3.2(2) . . . . ? Li1 O1 Li4 S41 -89.8(3) . . . . ? Si1 O1 Li4 S12 -4.08(14) . . . . ? Li5 O1 Li4 S12 -163.73(19) . . . . ? Li1 O1 Li4 S12 103.3(2) . . . . ? Si4 S41 Li4 O4 2.56(11) . . . . ? Li5 S41 Li4 O4 -152.9(2) . . . . ? Li14 S41 Li4 O4 -36.1(3) . . . . ? Li10 S41 Li4 O4 -81.38(19) . . . . ? Si4 S41 Li4 O1 152.8(2) . . . . ? Li5 S41 Li4 O1 -2.60(17) . . . . ? Li14 S41 Li4 O1 114.2(2) . . . . ? Li10 S41 Li4 O1 68.9(2) . . . . ? Si4 S41 Li4 S12 -102.1(9) . . . . ? Li5 S41 Li4 S12 102.5(9) . . . . ? Li14 S41 Li4 S12 -140.7(8) . . . . ? Li10 S41 Li4 S12 174.0(9) . . . . ? Si1 S12 Li4 O4 153.4(2) . . . . ? Li8 S12 Li4 O4 -4.08(18) . . . . ? Li11 S12 Li4 O4 115.1(2) . . . . ? Li9 S12 Li4 O4 68.0(2) . . . . ? Si1 S12 Li4 O1 3.30(11) . . . . ? Li8 S12 Li4 O1 -154.2(2) . . . . ? Li11 S12 Li4 O1 -35.1(3) . . . . ? Li9 S12 Li4 O1 -82.16(19) . . . . ? Si1 S12 Li4 S41 -103.9(9) . . . . ? Li8 S12 Li4 S41 98.6(9) . . . . ? Li11 S12 Li4 S41 -142.3(8) . . . . ? Li9 S12 Li4 S41 170.7(9) . . . . ? Si1 O1 Li5 S21 123.6(4) . . . . ? Li4 O1 Li5 S21 -115.7(2) . . . . ? Li1 O1 Li5 S21 5.9(2) . . . . ? Si1 O1 Li5 S41 -124.0(4) . . . . ? Li4 O1 Li5 S41 -3.3(2) . . . . ? Li1 O1 Li5 S41 118.4(2) . . . . ? Si2 S21 Li5 O1 25.0(3) . . . . ? Li1 S21 Li5 O1 -4.86(19) . . . . ? Li10 S21 Li5 O1 95.8(2) . . . . ? Li12 S21 Li5 O1 123.7(2) . . . . ? Si2 S21 Li5 S41 -84.98(18) . . . . ? Li1 S21 Li5 S41 -114.9(2) . . . . ? Li10 S21 Li5 S41 -14.22(17) . . . . ? Li12 S21 Li5 S41 13.7(3) . . . . ? Si4 S41 Li5 O1 -25.9(3) . . . . ? Li4 S41 Li5 O1 2.69(18) . . . . ? Li14 S41 Li5 O1 -127.3(2) . . . . ? Li10 S41 Li5 O1 -96.1(2) . . . . ? Si4 S41 Li5 S21 84.40(19) . . . . ? Li4 S41 Li5 S21 113.0(2) . . . . ? Li14 S41 Li5 S21 -17.0(3) . . . . ? Li10 S41 Li5 S21 14.18(17) . . . . ? Si2 O2 Li6 S11 122.4(4) . . . . ? Li1 O2 Li6 S11 3.5(2) . . . . ? Li2 O2 Li6 S11 -120.5(2) . . . . ? Si2 O2 Li6 S31 -120.8(4) . . . . ? Li1 O2 Li6 S31 120.3(2) . . . . ? Li2 O2 Li6 S31 -3.7(2) . . . . ? Si1 S11 Li6 O2 31.8(3) . . . . ? Li11 S11 Li6 O2 129.6(2) . . . . ? Li1 S11 Li6 O2 -2.83(19) . . . . ? Li9 S11 Li6 O2 96.9(2) . . . . ? Si1 S11 Li6 S31 -79.7(2) . . . . ? Li11 S11 Li6 S31 18.1(3) . . . . ? Li1 S11 Li6 S31 -114.3(2) . . . . ? Li9 S11 Li6 S31 -14.63(16) . . . . ? Si3 S31 Li6 O2 -27.8(3) . . . . ? Li2 S31 Li6 O2 3.07(19) . . . . ? Li13 S31 Li6 O2 -126.8(2) . . . . ? Li9 S31 Li6 O2 -95.7(2) . . . . ? Si3 S31 Li6 S11 83.18(19) . . . . ? Li2 S31 Li6 S11 114.1(2) . . . . ? Li13 S31 Li6 S11 -15.8(3) . . . . ? Li9 S31 Li6 S11 15.27(17) . . . . ? Si3 O3 Li7 S22 -119.8(4) . . . . ? Li3 O3 Li7 S22 120.2(2) . . . . ? Li2 O3 Li7 S22 -2.8(2) . . . . ? Si3 O3 Li7 S42 123.0(4) . . . . ? Li3 O3 Li7 S42 2.9(2) . . . . ? Li2 O3 Li7 S42 -120.1(2) . . . . ? Si2 S22 Li7 O3 -30.0(3) . . . . ? Li12 S22 Li7 O3 -133.6(2) . . . . ? Li2 S22 Li7 O3 2.34(19) . . . . ? Li10 S22 Li7 O3 -96.8(2) . . . . ? Si2 S22 Li7 S42 81.8(2) . . . . ? Li12 S22 Li7 S42 -21.8(3) . . . . ? Li2 S22 Li7 S42 114.1(2) . . . . ? Li10 S22 Li7 S42 15.00(17) . . . . ? Si4 S42 Li7 O3 29.8(3) . . . . ? Li14 S42 Li7 O3 130.5(2) . . . . ? Li3 S42 Li7 O3 -2.34(19) . . . . ? Li10 S42 Li7 O3 97.8(2) . . . . ? Si4 S42 Li7 S22 -82.9(2) . . . . ? Li14 S42 Li7 S22 17.7(3) . . . . ? Li3 S42 Li7 S22 -115.1(2) . . . . ? Li10 S42 Li7 S22 -15.01(17) . . . . ? Si4 O4 Li8 S32 121.6(4) . . . . ? Li3 O4 Li8 S32 4.6(2) . . . . ? Li4 O4 Li8 S32 -117.5(2) . . . . ? Si4 O4 Li8 S12 -126.1(4) . . . . ? Li3 O4 Li8 S12 116.9(2) . . . . ? Li4 O4 Li8 S12 -5.2(2) . . . . ? Si3 S32 Li8 O4 27.1(3) . . . . ? Li13 S32 Li8 O4 129.2(2) . . . . ? Li3 S32 Li8 O4 -3.77(19) . . . . ? Li9 S32 Li8 O4 95.6(2) . . . . ? Si3 S32 Li8 S12 -83.09(18) . . . . ? Li13 S32 Li8 S12 19.0(3) . . . . ? Li3 S32 Li8 S12 -113.9(2) . . . . ? Li9 S32 Li8 S12 -14.56(17) . . . . ? Si1 S12 Li8 O4 -22.1(3) . . . . ? Li11 S12 Li8 O4 -125.3(2) . . . . ? Li4 S12 Li8 O4 4.25(19) . . . . ? Li9 S12 Li8 O4 -95.1(2) . . . . ? Si1 S12 Li8 S32 87.82(18) . . . . ? Li11 S12 Li8 S32 -15.4(3) . . . . ? Li4 S12 Li8 S32 114.1(2) . . . . ? Li9 S12 Li8 S32 14.80(17) . . . . ? Si1 S12 Li9 Cl1 115.52(14) . . . . ? Li8 S12 Li9 Cl1 -114.7(2) . . . . ? Li11 S12 Li9 Cl1 38.77(17) . . . . ? Li4 S12 Li9 Cl1 -176.16(17) . . . . yes Si1 S12 Li9 S32 -143.29(14) . . . . ? Li8 S12 Li9 S32 -13.53(15) . . . . ? Li11 S12 Li9 S32 140.0(2) . . . . ? Li4 S12 Li9 S32 -74.97(17) . . . . ? Si1 S12 Li9 S31 -57.2(8) . . . . ? Li8 S12 Li9 S31 72.6(8) . . . . ? Li11 S12 Li9 S31 -133.9(9) . . . . ? Li4 S12 Li9 S31 11.1(8) . . . . ? Si1 S12 Li9 S11 19.92(8) . . . . ? Li8 S12 Li9 S11 149.68(16) . . . . ? Li11 S12 Li9 S11 -56.82(16) . . . . ? Li4 S12 Li9 S11 88.24(13) . . . . ? Si3 S32 Li9 Cl1 -115.81(15) . . . . ? Li8 S32 Li9 Cl1 114.40(19) . . . . ? Li13 S32 Li9 Cl1 -35.52(17) . . . . ? Li3 S32 Li9 Cl1 176.35(17) . . . . yes Si3 S32 Li9 S12 143.48(15) . . . . ? Li8 S32 Li9 S12 13.69(16) . . . . ? Li13 S32 Li9 S12 -136.2(2) . . . . ? Li3 S32 Li9 S12 75.65(17) . . . . ? Si3 S32 Li9 S31 -20.19(8) . . . . ? Li8 S32 Li9 S31 -149.98(16) . . . . ? Li13 S32 Li9 S31 60.10(16) . . . . ? Li3 S32 Li9 S31 -88.03(14) . . . . ? Si3 S32 Li9 S11 64.5(7) . . . . ? Li8 S32 Li9 S11 -65.3(7) . . . . ? Li13 S32 Li9 S11 144.7(8) . . . . ? Li3 S32 Li9 S11 -3.4(7) . . . . ? Si3 S31 Li9 Cl1 118.28(15) . . . . ? Li6 S31 Li9 Cl1 -111.52(19) . . . . ? Li2 S31 Li9 Cl1 -172.96(17) . . . . yes Li13 S31 Li9 Cl1 40.14(17) . . . . ? Si3 S31 Li9 S12 -69.0(8) . . . . ? Li6 S31 Li9 S12 61.2(8) . . . . ? Li2 S31 Li9 S12 -0.2(8) . . . . ? Li13 S31 Li9 S12 -147.1(9) . . . . ? Si3 S31 Li9 S32 20.23(8) . . . . ? Li6 S31 Li9 S32 150.44(16) . . . . ? Li2 S31 Li9 S32 89.00(14) . . . . ? Li13 S31 Li9 S32 -57.91(16) . . . . ? Si3 S31 Li9 S11 -142.97(13) . . . . ? Li6 S31 Li9 S11 -12.77(14) . . . . ? Li2 S31 Li9 S11 -74.21(16) . . . . ? Li13 S31 Li9 S11 138.9(2) . . . . ? Si1 S11 Li9 Cl1 -117.32(14) . . . . ? Li6 S11 Li9 Cl1 111.77(19) . . . . ? Li11 S11 Li9 Cl1 -36.06(17) . . . . ? Li1 S11 Li9 Cl1 174.02(17) . . . . yes Si1 S11 Li9 S12 -20.13(8) . . . . ? Li6 S11 Li9 S12 -151.04(17) . . . . ? Li11 S11 Li9 S12 61.14(17) . . . . ? Li1 S11 Li9 S12 -88.79(14) . . . . ? Si1 S11 Li9 S32 62.4(7) . . . . ? Li6 S11 Li9 S32 -68.5(7) . . . . ? Li11 S11 Li9 S32 143.7(8) . . . . ? Li1 S11 Li9 S32 -6.3(7) . . . . ? Si1 S11 Li9 S31 144.04(14) . . . . ? Li6 S11 Li9 S31 13.13(15) . . . . ? Li11 S11 Li9 S31 -134.7(2) . . . . ? Li1 S11 Li9 S31 75.38(16) . . . . ? Si2 S21 Li10 Cl2 -115.24(15) . . . . ? Li5 S21 Li10 Cl2 115.84(19) . . . . ? Li1 S21 Li10 Cl2 177.15(17) . . . . yes Li12 S21 Li10 Cl2 -39.19(18) . . . . ? Si2 S21 Li10 S41 142.24(15) . . . . ? Li5 S21 Li10 S41 13.31(16) . . . . ? Li1 S21 Li10 S41 74.63(17) . . . . ? Li12 S21 Li10 S41 -141.7(2) . . . . ? Si2 S21 Li10 S22 -19.77(8) . . . . ? Li5 S21 Li10 S22 -148.70(16) . . . . ? Li1 S21 Li10 S22 -87.38(14) . . . . ? Li12 S21 Li10 S22 56.28(16) . . . . ? Si2 S21 Li10 S42 57.8(8) . . . . ? Li5 S21 Li10 S42 -71.2(8) . . . . ? Li1 S21 Li10 S42 -9.9(8) . . . . ? Li12 S21 Li10 S42 133.8(8) . . . . ? Si4 S41 Li10 Cl2 114.81(15) . . . . ? Li5 S41 Li10 Cl2 -115.1(2) . . . . ? Li4 S41 Li10 Cl2 -176.71(18) . . . . yes Li14 S41 Li10 Cl2 36.91(17) . . . . ? Si4 S41 Li10 S21 -143.35(15) . . . . ? Li5 S41 Li10 S21 -13.22(16) . . . . ? Li4 S41 Li10 S21 -74.86(18) . . . . ? Li14 S41 Li10 S21 138.8(2) . . . . ? Si4 S41 Li10 S22 -56.3(7) . . . . ? Li5 S41 Li10 S22 73.8(7) . . . . ? Li4 S41 Li10 S22 12.2(7) . . . . ? Li14 S41 Li10 S22 -134.2(8) . . . . ? Si4 S41 Li10 S42 20.01(8) . . . . ? Li5 S41 Li10 S42 150.13(16) . . . . ? Li4 S41 Li10 S42 88.50(14) . . . . ? Li14 S41 Li10 S42 -57.89(15) . . . . ? Si2 S22 Li10 Cl2 117.97(15) . . . . ? Li7 S22 Li10 Cl2 -110.82(19) . . . . ? Li12 S22 Li10 Cl2 35.09(19) . . . . ? Li2 S22 Li10 Cl2 -173.06(17) . . . . yes Si2 S22 Li10 S21 19.85(8) . . . . ? Li7 S22 Li10 S21 151.05(17) . . . . ? Li12 S22 Li10 S21 -63.04(18) . . . . ? Li2 S22 Li10 S21 88.81(14) . . . . ? Si2 S22 Li10 S41 -70.8(7) . . . . ? Li7 S22 Li10 S41 60.4(7) . . . . ? Li12 S22 Li10 S41 -153.7(8) . . . . ? Li2 S22 Li10 S41 -1.9(7) . . . . ? Si2 S22 Li10 S42 -144.08(14) . . . . ? Li7 S22 Li10 S42 -12.88(15) . . . . ? Li12 S22 Li10 S42 133.0(2) . . . . ? Li2 S22 Li10 S42 -75.11(16) . . . . ? Si4 S42 Li10 Cl2 -119.13(14) . . . . ? Li7 S42 Li10 Cl2 111.02(19) . . . . ? Li14 S42 Li10 Cl2 -38.70(17) . . . . ? Li3 S42 Li10 Cl2 173.08(16) . . . . yes Si4 S42 Li10 S21 67.8(8) . . . . ? Li7 S42 Li10 S21 -62.0(8) . . . . ? Li14 S42 Li10 S21 148.3(8) . . . . ? Li3 S42 Li10 S21 0.0(8) . . . . ? Si4 S42 Li10 S41 -20.13(8) . . . . ? Li7 S42 Li10 S41 -149.99(17) . . . . ? Li14 S42 Li10 S41 60.30(16) . . . . ? Li3 S42 Li10 S41 -87.92(14) . . . . ? Si4 S42 Li10 S22 142.59(14) . . . . ? Li7 S42 Li10 S22 12.74(15) . . . . ? Li14 S42 Li10 S22 -137.0(2) . . . . ? Li3 S42 Li10 S22 74.81(16) . . . . ? Si1 S11 Li11 Cl1 127.5(2) . . . . ? Li6 S11 Li11 Cl1 4.0(3) . . . . ? Li1 S11 Li11 Cl1 89.8(3) . . . . ? Li9 S11 Li11 Cl1 40.80(18) . . . . ? Si1 S11 Li11 S12 26.47(8) . . . . ? Li6 S11 Li11 S12 -97.03(18) . . . . ? Li1 S11 Li11 S12 -11.2(3) . . . . ? Li9 S11 Li11 S12 -60.22(15) . . . . ? Si1 S12 Li11 Cl1 -135.06(19) . . . . ? Li8 S12 Li11 Cl1 -8.5(3) . . . . ? Li4 S12 Li11 Cl1 -98.6(3) . . . . ? Li9 S12 Li11 Cl1 -42.05(18) . . . . ? Si1 S12 Li11 S11 -26.64(8) . . . . ? Li8 S12 Li11 S11 100.0(2) . . . . ? Li4 S12 Li11 S11 9.8(3) . . . . ? Li9 S12 Li11 S11 66.37(16) . . . . ? Si2 S22 Li12 Cl2 -125.6(2) . . . . ? Li7 S22 Li12 Cl2 1.3(3) . . . . ? Li2 S22 Li12 Cl2 -88.8(3) . . . . ? Li10 S22 Li12 Cl2 -39.6(2) . . . . ? Si2 S22 Li12 S21 -26.65(8) . . . . ? Li7 S22 Li12 S21 100.19(19) . . . . ? Li2 S22 Li12 S21 10.1(3) . . . . ? Li10 S22 Li12 S21 59.28(15) . . . . ? Si2 S21 Li12 Cl2 134.2(2) . . . . ? Li5 S21 Li12 Cl2 11.2(3) . . . . ? Li1 S21 Li12 Cl2 100.6(3) . . . . ? Li10 S21 Li12 Cl2 42.49(18) . . . . ? Si2 S21 Li12 S22 27.26(9) . . . . ? Li5 S21 Li12 S22 -95.7(2) . . . . ? Li1 S21 Li12 S22 -6.3(3) . . . . ? Li10 S21 Li12 S22 -64.40(17) . . . . ? Si3 S32 Li13 Cl1 126.9(2) . . . . ? Li8 S32 Li13 Cl1 1.9(3) . . . . ? Li3 S32 Li13 Cl1 92.8(3) . . . . ? Li9 S32 Li13 Cl1 39.05(18) . . . . ? Si3 S32 Li13 S31 26.99(8) . . . . ? Li8 S32 Li13 S31 -98.09(19) . . . . ? Li3 S32 Li13 S31 -7.1(3) . . . . ? Li9 S32 Li13 S31 -60.90(15) . . . . ? Si3 S31 Li13 Cl1 -132.51(18) . . . . ? Li6 S31 Li13 Cl1 -8.8(3) . . . . ? Li2 S31 Li13 Cl1 -96.6(2) . . . . ? Li9 S31 Li13 Cl1 -43.49(17) . . . . ? Si3 S31 Li13 S32 -27.28(8) . . . . ? Li6 S31 Li13 S32 96.42(19) . . . . ? Li2 S31 Li13 S32 8.7(3) . . . . ? Li9 S31 Li13 S32 61.74(15) . . . . ? Si4 S42 Li14 Cl2 130.23(18) . . . . ? Li7 S42 Li14 Cl2 5.8(3) . . . . ? Li3 S42 Li14 Cl2 95.3(3) . . . . ? Li10 S42 Li14 Cl2 42.24(17) . . . . ? Si4 S42 Li14 S41 27.14(8) . . . . ? Li7 S42 Li14 S41 -97.25(18) . . . . ? Li3 S42 Li14 S41 -7.8(3) . . . . ? Li10 S42 Li14 S41 -60.85(15) . . . . ? Si4 S41 Li14 Cl2 -130.63(19) . . . . ? Li5 S41 Li14 Cl2 -5.2(3) . . . . ? Li4 S41 Li14 Cl2 -93.9(3) . . . . ? Li10 S41 Li14 Cl2 -39.73(18) . . . . ? Si4 S41 Li14 S42 -27.23(8) . . . . ? Li5 S41 Li14 S42 98.22(19) . . . . ? Li4 S41 Li14 S42 9.5(3) . . . . ? Li10 S41 Li14 S42 63.68(16) . . . . ? S11 Li11 Cl1 Li13 -43.5(4) . . . . ? S12 Li11 Cl1 Li13 43.0(3) . . . . ? S11 Li11 Cl1 Li9 -44.0(2) . . . . ? S12 Li11 Cl1 Li9 42.45(18) . . . . ? S32 Li13 Cl1 Li11 -40.9(4) . . . . ? S31 Li13 Cl1 Li11 44.0(3) . . . . ? S32 Li13 Cl1 Li9 -40.33(19) . . . . ? S31 Li13 Cl1 Li9 44.54(18) . . . . ? S12 Li9 Cl1 Li11 -41.25(19) . . . . ? S32 Li9 Cl1 Li11 -143.6(2) . . . . ? S31 Li9 Cl1 Li11 136.7(2) . . . . ? S11 Li9 Cl1 Li11 36.32(18) . . . . ? S12 Li9 Cl1 Li13 139.2(2) . . . . ? S32 Li9 Cl1 Li13 36.81(18) . . . . ? S31 Li9 Cl1 Li13 -42.87(18) . . . . ? S11 Li9 Cl1 Li13 -143.3(2) . . . . ? S22 Li12 Cl2 Li14 34.4(4) . . . . ? S21 Li12 Cl2 Li14 -49.8(3) . . . . ? S22 Li12 Cl2 Li10 41.8(2) . . . . ? S21 Li12 Cl2 Li10 -42.32(18) . . . . ? S42 Li14 Cl2 Li12 -37.1(4) . . . . ? S41 Li14 Cl2 Li12 48.1(4) . . . . ? S42 Li14 Cl2 Li10 -44.63(18) . . . . ? S41 Li14 Cl2 Li10 40.60(18) . . . . ? S21 Li10 Cl2 Li12 43.5(2) . . . . ? S41 Li10 Cl2 Li12 147.0(2) . . . . ? S22 Li10 Cl2 Li12 -35.72(19) . . . . ? S42 Li10 Cl2 Li12 -134.6(2) . . . . ? S21 Li10 Cl2 Li14 -142.4(2) . . . . ? S41 Li10 Cl2 Li14 -38.87(18) . . . . ? S22 Li10 Cl2 Li14 138.4(2) . . . . ? S42 Li10 Cl2 Li14 39.58(17) . . . . ? C101 C102 C103 C104 177.5(5) . . . . yes C102 C103 C104 C105 177.2(4) . . . . yes C201 C202 C203 C204 -170.5(4) . . . . yes C202 C203 C204 C205 -59.5(6) . . . . yes _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.537 _refine_diff_density_min -0.427 _refine_diff_density_rms 0.064 _iucr_refine_instructions_details ; TITL S42 P -1 Spirk Ter-SiCl3 mit LiSH farblos 95K CELL 0.71069 13.92900 16.60400 24.31000 98.031 94.466 96.054 ZERR 2 0.00300 0.00300 0.00400 0.014 0.015 0.015 LATT 1 SFAC C SFAC H SFAC CL SFAC LI SFAC O SFAC S SFAC SI UNIT 212 248 4 28 8 16 8 CONN 8 1.28 S11 S12 S21 S22 S31 S32 S41 S42 CONN 8 1.08 Li1 Li2 Li3 Li4 Li5 Li6 Li7 Li8 Li9 Li10 Li11 Li12 Li13 Li14 CONN 4 1.0 Si1 Si2 Si3 Si4 ACTA TEMP -178 SIZE 0.26 0.24 0.16 MERG 2 OMIT -5 1 3 OMIT 6 -5 3 OMIT 0 8 1 OMIT 3 0 3 OMIT 3 -3 4 L.S. 4 BOND $H CONF FMAP 2 PLAN 30 WGHT 0.028500 3.845000 FVAR 0.32283 0.02727 0.03594 0.02198 0.04466 0.03974 0.03417 FVAR 0.02952 0.03675 0.02885 0.03242 0.04223 0.03145 0.05449 FVAR 0.05010 0.07670 0.04921 0.05437 0.03212 0.05711 0.06235 FVAR 0.05828 0.04420 0.05991 0.06054 0.08949 0.06748 0.04179 FVAR 0.05242 0.05951 0.05603 0.06394 0.07059 0.08385 0.04271 FVAR 0.03964 0.07287 0.08615 0.13301 0.19454 0.08784 0.10338 FVAR 0.16158 SI1 7 1.020056 0.541902 0.737526 11.00000 0.01667 0.01109 = 0.01773 0.00055 0.00382 0.00375 S11 6 0.877400 0.483636 0.715237 11.00000 0.01724 0.01501 = 0.02884 0.00350 0.00253 0.00184 S12 6 1.034958 0.572633 0.825264 11.00000 0.02702 0.01341 = 0.01785 0.00097 0.00485 0.00521 O1 5 1.030763 0.625296 0.710452 11.00000 0.01729 0.01219 = 0.01770 0.00013 0.00408 0.00332 C1 1 1.118285 0.474016 0.716186 11.00000 0.01958 0.01541 = 0.01728 -0.00214 0.00179 0.00395 C2 1 1.191201 0.498883 0.682838 11.00000 0.02103 0.01572 = 0.02215 0.00004 0.00280 0.00458 C3 1 1.269286 0.454241 0.674304 11.00000 0.02552 0.02580 = 0.03758 0.00338 0.01527 0.00832 AFIX 43 H3 2 1.317703 0.472982 0.652095 11.00000 21.00000 AFIX 0 C4 1 1.278422 0.383782 0.697078 11.00000 0.02626 0.02950 = 0.05245 0.01045 0.01275 0.01657 AFIX 43 H4 2 1.332744 0.354573 0.691280 11.00000 21.00000 AFIX 0 C5 1 1.206924 0.356562 0.728501 11.00000 0.03195 0.02062 = 0.03473 0.00625 0.00438 0.01221 AFIX 43 H5 2 1.211807 0.307570 0.744037 11.00000 21.00000 AFIX 0 C6 1 1.127783 0.399432 0.737897 11.00000 0.02286 0.01612 = 0.01978 -0.00022 0.00161 0.00486 C7 1 1.191723 0.571117 0.652334 11.00000 0.01808 0.01800 = 0.02331 0.00307 0.01149 0.00685 C8 1 1.250630 0.644499 0.674287 11.00000 0.01866 0.02241 = 0.03306 0.00111 0.01317 0.00382 C9 1 1.254537 0.709028 0.643228 11.00000 0.02973 0.01805 = 0.04413 0.00435 0.02400 0.00359 AFIX 43 H9 2 1.294730 0.758446 0.657727 11.00000 31.00000 AFIX 0 C10 1 1.201519 0.703405 0.591719 11.00000 0.03753 0.03202 = 0.04152 0.01747 0.02775 0.01653 C11 1 1.144069 0.630184 0.570894 11.00000 0.03650 0.03768 = 0.02430 0.00849 0.01512 0.01509 AFIX 43 H11 2 1.107302 0.625399 0.535758 11.00000 31.00000 AFIX 0 C12 1 1.138962 0.563853 0.600048 11.00000 0.02895 0.02392 = 0.02166 0.00232 0.01021 0.00728 C13 1 1.305350 0.654095 0.731049 11.00000 0.02190 0.03097 = 0.03844 -0.00303 0.00796 -0.00127 AFIX 137 H131 2 1.365528 0.628726 0.728145 11.00000 141.00000 H132 2 1.265353 0.627358 0.756267 11.00000 141.00000 H133 2 1.320846 0.712459 0.745739 11.00000 141.00000 AFIX 0 C14 1 1.203271 0.774861 0.559810 11.00000 0.06876 0.04269 = 0.06225 0.02899 0.03778 0.01990 AFIX 127 H141 2 1.153896 0.762347 0.527878 10.50000 151.00000 H142 2 1.267380 0.785183 0.546465 10.50000 151.00000 H143 2 1.189679 0.823594 0.584305 10.50000 151.00000 H144 2 1.253407 0.818402 0.577887 10.50000 151.00000 H145 2 1.139923 0.795566 0.559301 10.50000 151.00000 H146 2 1.217624 0.757155 0.521460 10.50000 151.00000 AFIX 0 C15 1 1.076101 0.485465 0.575858 11.00000 0.04859 0.03546 = 0.02688 -0.00059 -0.00643 0.00306 AFIX 137 H151 2 1.042569 0.492137 0.540107 11.00000 161.00000 H152 2 1.028204 0.472476 0.601740 11.00000 161.00000 H153 2 1.116661 0.440817 0.570002 11.00000 161.00000 AFIX 0 C16 1 1.053581 0.360148 0.770137 11.00000 0.02353 0.01099 = 0.02482 0.00136 0.00460 0.00875 C17 1 1.069970 0.366211 0.828605 11.00000 0.02992 0.01609 = 0.02589 0.00401 0.00142 0.01090 C18 1 1.001174 0.328336 0.857661 11.00000 0.03994 0.01962 = 0.02418 0.00518 0.00828 0.01076 AFIX 43 H18 2 1.011723 0.333979 0.897162 11.00000 41.00000 AFIX 0 C19 1 0.917120 0.282294 0.830879 11.00000 0.03867 0.01463 = 0.03905 0.00712 0.01542 0.01064 C20 1 0.903859 0.273388 0.773083 11.00000 0.02790 0.01251 = 0.04139 0.00172 0.00831 0.00230 AFIX 43 H20 2 0.847531 0.241042 0.754098 11.00000 41.00000 AFIX 0 C21 1 0.971046 0.310675 0.742222 11.00000 0.02658 0.01213 = 0.02893 -0.00033 0.00414 0.00534 C22 1 1.161620 0.412385 0.859670 11.00000 0.03607 0.03283 = 0.02892 0.00603 -0.00173 0.00893 AFIX 137 H221 2 1.151263 0.427402 0.899018 11.00000 171.00000 H222 2 1.178952 0.462106 0.843398 11.00000 171.00000 H223 2 1.214265 0.377685 0.856803 11.00000 171.00000 AFIX 0 C23 1 0.842242 0.243773 0.864078 11.00000 0.04934 0.02484 = 0.04851 0.01070 0.02485 0.00441 AFIX 137 H231 2 0.871652 0.205379 0.885513 11.00000 181.00000 H232 2 0.787924 0.214312 0.838568 11.00000 181.00000 H233 2 0.818584 0.286642 0.889686 11.00000 181.00000 AFIX 0 C24 1 0.955190 0.295152 0.679039 11.00000 0.03119 0.02196 = 0.03257 -0.00410 0.00327 0.00279 AFIX 127 H241 2 0.994873 0.337496 0.663775 10.50000 191.00000 H242 2 0.886592 0.296699 0.667248 10.50000 191.00000 H243 2 0.973858 0.241227 0.665258 10.50000 191.00000 H244 2 0.908676 0.246119 0.667078 10.50000 191.00000 H245 2 1.016957 0.286916 0.663606 10.50000 191.00000 H246 2 0.929690 0.342388 0.665596 10.50000 191.00000 AFIX 0 SI2 7 0.791364 0.709994 0.623479 11.00000 0.01713 0.01533 = 0.01383 -0.00058 0.00090 0.00279 S21 6 0.936532 0.723528 0.603778 11.00000 0.01711 0.02120 = 0.01816 0.00320 0.00197 0.00160 S22 6 0.762128 0.826031 0.661771 11.00000 0.02930 0.01601 = 0.01530 0.00045 0.00152 0.00648 O2 5 0.781544 0.648161 0.669077 11.00000 0.01703 0.01471 = 0.01545 -0.00028 0.00291 0.00195 C26 1 0.709639 0.668529 0.556075 11.00000 0.01520 0.02368 = 0.01741 -0.00203 0.00322 0.00353 C27 1 0.657540 0.589132 0.547873 11.00000 0.01782 0.02649 = 0.02075 -0.00544 0.00461 0.00071 C28 1 0.612338 0.554457 0.495498 11.00000 0.02350 0.03700 = 0.02336 -0.00993 0.00452 -0.00765 AFIX 43 H28 2 0.581798 0.499670 0.490389 11.00000 51.00000 AFIX 0 C29 1 0.610696 0.597515 0.450810 11.00000 0.02603 0.05064 = 0.01922 -0.00842 -0.00091 -0.00605 AFIX 43 H29 2 0.578563 0.573350 0.415546 11.00000 51.00000 AFIX 0 C30 1 0.657123 0.676871 0.458730 11.00000 0.02929 0.04556 = 0.01718 0.00347 -0.00063 0.00034 AFIX 43 H30 2 0.655668 0.707713 0.428635 11.00000 51.00000 AFIX 0 C31 1 0.705769 0.712119 0.509923 11.00000 0.01919 0.03146 = 0.01815 0.00008 0.00352 0.00466 C32 1 0.639138 0.539065 0.593328 11.00000 0.01667 0.02259 = 0.01845 -0.00523 -0.00030 -0.00462 C33 1 0.684963 0.468947 0.597786 11.00000 0.02331 0.02227 = 0.02861 -0.00695 0.00289 -0.00590 C34 1 0.661649 0.421738 0.639024 11.00000 0.03090 0.01851 = 0.03704 -0.00357 -0.00420 -0.00285 AFIX 43 H34 2 0.693361 0.374418 0.642098 11.00000 61.00000 AFIX 0 C35 1 0.593344 0.441865 0.675797 11.00000 0.02880 0.03047 = 0.02702 -0.00159 -0.00251 -0.01262 C36 1 0.547499 0.510736 0.670006 11.00000 0.02135 0.03519 = 0.02047 -0.00789 0.00118 -0.00833 AFIX 43 H36 2 0.500248 0.525045 0.694628 11.00000 61.00000 AFIX 0 C37 1 0.568108 0.559474 0.629591 11.00000 0.01640 0.02763 = 0.01924 -0.00662 -0.00042 -0.00419 C38 1 0.762052 0.446038 0.560044 11.00000 0.03636 0.03118 = 0.03985 -0.00750 0.00948 0.00833 AFIX 137 H381 2 0.803654 0.410980 0.577669 11.00000 201.00000 H382 2 0.801373 0.495822 0.553696 11.00000 201.00000 H383 2 0.731142 0.416448 0.524279 11.00000 201.00000 AFIX 0 C39 1 0.572503 0.391496 0.721713 11.00000 0.04565 0.04411 = 0.04527 0.01299 0.00302 -0.01160 AFIX 127 H391 2 0.587662 0.335547 0.710640 10.50000 211.00000 H392 2 0.503809 0.390171 0.728155 10.50000 211.00000 H393 2 0.612542 0.416150 0.756083 10.50000 211.00000 H394 2 0.548347 0.425698 0.752612 10.50000 211.00000 H395 2 0.632199 0.371074 0.735097 10.50000 211.00000 H396 2 0.523467 0.345095 0.707169 10.50000 211.00000 AFIX 0 C40 1 0.516413 0.633902 0.625509 11.00000 0.02312 0.03973 = 0.03089 -0.00143 0.00834 0.00789 AFIX 137 H401 2 0.463300 0.633684 0.649682 11.00000 221.00000 H402 2 0.490151 0.633016 0.586812 11.00000 221.00000 H403 2 0.562138 0.683458 0.637375 11.00000 221.00000 AFIX 0 C41 1 0.747199 0.799240 0.512241 11.00000 0.02432 0.03121 = 0.01222 0.00476 -0.00251 0.00424 C42 1 0.834410 0.819816 0.489088 11.00000 0.02429 0.03354 = 0.01435 0.00365 0.00026 0.00450 C43 1 0.867680 0.901715 0.489921 11.00000 0.02853 0.03755 = 0.02270 0.00958 0.00217 0.00380 AFIX 43 H43 2 0.926991 0.915408 0.474704 11.00000 71.00000 AFIX 0 C44 1 0.817278 0.964290 0.512220 11.00000 0.03795 0.03139 = 0.02199 0.00885 0.00225 0.00518 C45 1 0.729374 0.942888 0.532564 11.00000 0.03359 0.03177 = 0.02658 0.00868 0.00116 0.01252 AFIX 43 H45 2 0.693300 0.985071 0.547228 11.00000 71.00000 AFIX 0 C46 1 0.692257 0.861664 0.532208 11.00000 0.02424 0.03533 = 0.01736 0.00847 -0.00138 0.00733 C47 1 0.889802 0.753789 0.462272 11.00000 0.03139 0.03433 = 0.02280 0.00442 0.00717 0.00529 AFIX 137 H471 2 0.854029 0.727106 0.427004 11.00000 231.00000 H472 2 0.897480 0.713110 0.487378 11.00000 231.00000 H473 2 0.953852 0.778289 0.455026 11.00000 231.00000 AFIX 0 C48 1 0.856743 1.052678 0.514126 11.00000 0.04761 0.03619 = 0.04508 0.01441 0.00727 0.00603 AFIX 137 H481 2 0.802877 1.086024 0.512423 11.00000 241.00000 H482 2 0.894668 1.058210 0.482274 11.00000 241.00000 H483 2 0.898380 1.071355 0.548921 11.00000 241.00000 AFIX 0 C49 1 0.594267 0.841880 0.552373 11.00000 0.02807 0.04034 = 0.03278 0.01058 0.00371 0.01164 AFIX 137 H491 2 0.563547 0.892228 0.559910 11.00000 251.00000 H492 2 0.601948 0.817482 0.586671 11.00000 251.00000 H493 2 0.553509 0.803049 0.523665 11.00000 251.00000 AFIX 0 SI3 7 0.723681 0.729291 0.838587 11.00000 0.01687 0.01390 = 0.01537 0.00028 0.00444 0.00416 S31 6 0.668479 0.616382 0.789395 11.00000 0.02271 0.01455 = 0.01887 -0.00175 0.00584 0.00118 S32 6 0.834139 0.704552 0.896518 11.00000 0.01931 0.01931 = 0.01814 0.00391 0.00385 0.00492 O3 5 0.772023 0.788020 0.798172 11.00000 0.01643 0.01326 = 0.01644 0.00011 0.00325 0.00441 C51 1 0.627373 0.780773 0.877988 11.00000 0.01713 0.01754 = 0.01686 -0.00212 0.00143 0.00167 C52 1 0.603322 0.859358 0.869037 11.00000 0.01799 0.01706 = 0.01931 -0.00144 0.00264 0.00360 C53 1 0.538595 0.898989 0.901566 11.00000 0.02283 0.01670 = 0.02717 0.00005 0.00443 0.00824 AFIX 43 H53 2 0.523993 0.951665 0.895062 11.00000 81.00000 AFIX 0 C54 1 0.495762 0.863387 0.942659 11.00000 0.02114 0.02374 = 0.02580 -0.00470 0.00471 0.00859 AFIX 43 H54 2 0.452697 0.891359 0.964723 11.00000 81.00000 AFIX 0 C55 1 0.516246 0.786240 0.951438 11.00000 0.02024 0.02457 = 0.01903 -0.00018 0.00538 0.00365 AFIX 43 H55 2 0.486314 0.760941 0.979485 11.00000 81.00000 AFIX 0 C56 1 0.580081 0.745117 0.919781 11.00000 0.01541 0.01804 = 0.01861 -0.00082 0.00195 0.00182 C57 1 0.640380 0.907027 0.825673 11.00000 0.02122 0.01323 = 0.02060 0.00046 0.00505 0.00834 C58 1 0.719241 0.968561 0.839248 11.00000 0.02384 0.01363 = 0.02111 -0.00394 0.00521 0.00711 C59 1 0.746611 1.016708 0.799427 11.00000 0.02685 0.01483 = 0.02973 0.00131 0.00816 0.00632 AFIX 43 H59 2 0.800346 1.057965 0.808637 11.00000 91.00000 AFIX 0 C60 1 0.697247 1.006031 0.746305 11.00000 0.03473 0.01653 = 0.02782 0.00396 0.00957 0.01225 C61 1 0.619660 0.944789 0.733639 11.00000 0.02839 0.02329 = 0.02244 0.00338 0.00060 0.01208 AFIX 43 H61 2 0.585274 0.936792 0.697621 11.00000 91.00000 AFIX 0 C62 1 0.590865 0.894876 0.772111 11.00000 0.02244 0.01755 = 0.02494 -0.00214 0.00212 0.01024 C63 1 0.776730 0.980422 0.895809 11.00000 0.03418 0.02460 = 0.02214 -0.00418 -0.00093 0.00262 AFIX 137 H631 2 0.834302 1.019909 0.896031 11.00000 261.00000 H632 2 0.796778 0.927913 0.903396 11.00000 261.00000 H633 2 0.736338 1.001126 0.924628 11.00000 261.00000 AFIX 0 C64 1 0.729254 1.057857 0.703081 11.00000 0.05398 0.03034 = 0.03540 0.01348 0.00950 0.00924 AFIX 137 H641 2 0.720629 1.024264 0.666158 11.00000 271.00000 H642 2 0.797779 1.079353 0.712144 11.00000 271.00000 H643 2 0.690090 1.103530 0.702937 11.00000 271.00000 AFIX 0 C65 1 0.510375 0.825285 0.755599 11.00000 0.02787 0.02492 = 0.02857 -0.00003 -0.00325 0.00750 AFIX 137 H651 2 0.483009 0.826365 0.717367 11.00000 281.00000 H652 2 0.459553 0.831266 0.781074 11.00000 281.00000 H653 2 0.536327 0.773061 0.757643 11.00000 281.00000 AFIX 0 C66 1 0.593428 0.661219 0.933945 11.00000 0.01980 0.01775 = 0.01748 -0.00015 0.00926 0.00205 C67 1 0.536767 0.591064 0.903847 11.00000 0.01856 0.02170 = 0.02264 0.00153 0.01075 0.00368 C68 1 0.548155 0.514658 0.919849 11.00000 0.02387 0.01886 = 0.03300 0.00051 0.01284 0.00009 AFIX 43 H68 2 0.511471 0.467212 0.898960 11.00000 101.00000 AFIX 0 C69 1 0.610898 0.505665 0.964991 11.00000 0.02771 0.02517 = 0.03172 0.00939 0.01611 0.00798 C70 1 0.662970 0.575991 0.995457 11.00000 0.03043 0.02632 = 0.02137 0.00545 0.00960 0.00668 AFIX 43 H70 2 0.705598 0.571100 1.026963 11.00000 101.00000 AFIX 0 C71 1 0.654359 0.653499 0.981049 11.00000 0.02386 0.02407 = 0.02014 0.00260 0.00855 0.00489 C72 1 0.461333 0.596322 0.857105 11.00000 0.02386 0.02447 = 0.03164 -0.00247 0.00461 0.00236 AFIX 137 H721 2 0.398128 0.599528 0.871864 11.00000 291.00000 H722 2 0.457739 0.547533 0.828877 11.00000 291.00000 H723 2 0.479001 0.645328 0.840129 11.00000 291.00000 AFIX 0 C73 1 0.623221 0.422346 0.980304 11.00000 0.04260 0.02617 = 0.04380 0.01386 0.01636 0.00859 AFIX 137 H731 2 0.560161 0.388614 0.975169 11.00000 301.00000 H732 2 0.649628 0.428113 1.019399 11.00000 301.00000 H733 2 0.667894 0.396068 0.956314 11.00000 301.00000 AFIX 0 C74 1 0.710547 0.727650 1.017056 11.00000 0.03239 0.02938 = 0.02094 -0.00230 0.00118 0.00250 AFIX 137 H741 2 0.666344 0.756999 1.039688 11.00000 311.00000 H742 2 0.740851 0.763988 0.993209 11.00000 311.00000 H743 2 0.760884 0.710052 1.041622 11.00000 311.00000 AFIX 0 SI4 7 1.075043 0.865333 0.810692 11.00000 0.01598 0.01143 = 0.01483 0.00023 -0.00009 0.00178 S41 6 1.134138 0.830488 0.734485 11.00000 0.02298 0.01450 = 0.01671 -0.00033 0.00381 0.00048 S42 6 0.962595 0.936004 0.791839 11.00000 0.01713 0.01541 = 0.02480 0.00440 0.00002 0.00364 O4 5 1.027902 0.783269 0.831501 11.00000 0.01730 0.01228 = 0.01613 0.00200 0.00107 0.00178 C76 1 1.168827 0.926943 0.867153 11.00000 0.01428 0.01236 = 0.01741 -0.00110 0.00185 0.00498 C77 1 1.191086 0.899911 0.918734 11.00000 0.01972 0.01426 = 0.01609 -0.00270 0.00119 0.00598 C78 1 1.257022 0.947174 0.960066 11.00000 0.02938 0.02335 = 0.01513 -0.00036 -0.00201 0.00250 AFIX 43 H78 2 1.270739 0.927160 0.994229 11.00000 111.00000 AFIX 0 C79 1 1.302367 1.021601 0.952580 11.00000 0.03068 0.02675 = 0.01701 -0.00441 -0.00578 -0.00340 AFIX 43 H79 2 1.346214 1.053370 0.981338 11.00000 111.00000 AFIX 0 C80 1 1.283279 1.049441 0.902752 11.00000 0.02623 0.01792 = 0.02613 -0.00298 -0.00164 -0.00354 AFIX 43 H80 2 1.314918 1.100706 0.896969 11.00000 111.00000 AFIX 0 C81 1 1.218358 1.003847 0.860545 11.00000 0.01891 0.01473 = 0.01896 -0.00231 0.00073 0.00409 C82 1 1.150088 0.820607 0.935164 11.00000 0.02498 0.01669 = 0.01337 0.00046 -0.00389 0.00331 C83 1 1.073587 0.818436 0.969424 11.00000 0.02865 0.02153 = 0.01561 0.00263 -0.00470 -0.00035 C84 1 1.042421 0.744575 0.987506 11.00000 0.04771 0.03317 = 0.01310 0.00581 -0.00366 -0.00944 AFIX 43 H84 2 0.989994 0.742689 1.010239 11.00000 121.00000 AFIX 0 C85 1 1.085538 0.674038 0.973338 11.00000 0.06572 0.02171 = 0.02009 0.00583 -0.01414 -0.00270 C86 1 1.160814 0.678067 0.939906 11.00000 0.05537 0.01648 = 0.02722 -0.00174 -0.02060 0.00969 AFIX 43 H86 2 1.191491 0.630288 0.930205 11.00000 121.00000 AFIX 0 C87 1 1.193497 0.749260 0.919878 11.00000 0.02938 0.02322 = 0.02272 0.00038 -0.01025 0.00672 C88 1 1.022827 0.893335 0.984317 11.00000 0.03306 0.03189 = 0.02723 -0.00150 0.00725 0.00564 AFIX 137 H881 2 0.962768 0.877718 1.000688 11.00000 321.00000 H882 2 1.007452 0.917420 0.950589 11.00000 321.00000 H883 2 1.065297 0.933509 1.011346 11.00000 321.00000 AFIX 0 C89 1 1.048440 0.593870 0.991342 11.00000 0.11319 0.02722 = 0.03320 0.01139 -0.01028 -0.01074 AFIX 137 H891 2 1.048679 0.549144 0.960456 11.00000 331.00000 H892 2 0.982163 0.596317 1.001818 11.00000 331.00000 H893 2 1.090420 0.584157 1.023430 11.00000 331.00000 AFIX 0 C90 1 1.270482 0.748705 0.879508 11.00000 0.02769 0.03408 = 0.04174 -0.01264 -0.00096 0.01435 AFIX 137 H901 2 1.288172 0.693057 0.870873 11.00000 341.00000 H902 2 1.327861 0.785804 0.896336 11.00000 341.00000 H903 2 1.245415 0.766894 0.845093 11.00000 341.00000 AFIX 0 C91 1 1.205458 1.041556 0.808232 11.00000 0.01940 0.01124 = 0.02127 -0.00100 -0.00146 -0.00234 C92 1 1.140326 1.099803 0.804514 11.00000 0.02456 0.01242 = 0.02496 -0.00251 0.00233 0.00043 C93 1 1.130664 1.135277 0.756078 11.00000 0.03528 0.01238 = 0.03556 0.00426 -0.00137 0.00338 AFIX 43 H93 2 1.085395 1.173812 0.753224 11.00000 131.00000 AFIX 0 C94 1 1.185435 1.115813 0.711862 11.00000 0.04241 0.01987 = 0.02201 0.00371 -0.00398 -0.00463 C95 1 1.252694 1.060630 0.717448 11.00000 0.03322 0.02182 = 0.02271 0.00152 0.00773 -0.00247 AFIX 43 H95 2 1.291402 1.047409 0.687719 11.00000 131.00000 AFIX 0 C96 1 1.265028 1.024141 0.765331 11.00000 0.02179 0.01525 = 0.02233 -0.00042 0.00231 -0.00305 C97 1 1.082959 1.125587 0.852625 11.00000 0.03544 0.02009 = 0.03498 -0.00354 0.00610 0.00937 AFIX 137 H971 2 1.124426 1.164546 0.880928 11.00000 351.00000 H972 2 1.059614 1.077358 0.869025 11.00000 351.00000 H973 2 1.027501 1.151636 0.839235 11.00000 351.00000 AFIX 0 C98 1 1.171988 1.150739 0.658348 11.00000 0.06302 0.02563 = 0.03152 0.00938 0.00087 0.00231 AFIX 127 H981 2 1.230516 1.147332 0.638637 10.50000 361.00000 H982 2 1.160332 1.208162 0.666709 10.50000 361.00000 H983 2 1.116349 1.119491 0.634811 10.50000 361.00000 H984 2 1.107616 1.169325 0.654800 10.50000 361.00000 H985 2 1.177799 1.108495 0.626729 10.50000 361.00000 H986 2 1.221782 1.197166 0.658627 10.50000 361.00000 AFIX 0 C99 1 1.341807 0.967303 0.770255 11.00000 0.02599 0.02670 = 0.03417 0.00286 0.00722 0.00405 AFIX 137 H991 2 1.369529 0.956582 0.734487 11.00000 371.00000 H992 2 1.312720 0.915589 0.780232 11.00000 371.00000 H993 2 1.393079 0.992795 0.799247 11.00000 371.00000 AFIX 0 LI1 4 0.906624 0.614208 0.669697 11.00000 0.01625 0.02200 = 0.02857 0.00553 0.00418 0.00158 LI2 4 0.739404 0.719179 0.728494 11.00000 0.02918 0.01936 = 0.02088 -0.00108 0.00445 0.00624 LI3 4 0.899163 0.808009 0.833969 11.00000 0.01619 0.02234 = 0.02952 0.00468 -0.00004 0.00224 LI4 4 1.063369 0.702948 0.776172 11.00000 0.02661 0.01667 = 0.02477 -0.00081 0.00499 0.00088 LI5 4 1.081547 0.698425 0.666119 11.00000 0.02160 0.02272 = 0.02227 0.00344 0.00253 -0.00072 LI6 4 0.731547 0.557259 0.697889 11.00000 0.02181 0.01690 = 0.02742 0.00001 -0.00067 -0.00006 LI7 4 0.788585 0.879049 0.763042 11.00000 0.02572 0.02108 = 0.01921 0.00388 0.00587 0.00407 LI8 4 1.011180 0.709305 0.880968 11.00000 0.02717 0.01667 = 0.02220 0.00164 0.00512 0.00511 LI9 4 0.847114 0.579024 0.816749 11.00000 0.03041 0.01868 = 0.02764 0.00678 0.00571 0.00562 LI10 4 0.958543 0.845010 0.688209 11.00000 0.02958 0.02206 = 0.02488 0.00335 0.00037 0.00247 LI11 4 0.919623 0.436217 0.807858 11.00000 0.03666 0.02492 = 0.03623 0.00674 0.01723 0.01306 LI12 4 0.869680 0.868162 0.590562 11.00000 0.04357 0.03834 = 0.02617 0.00552 -0.00599 -0.01185 LI13 4 0.711659 0.577450 0.889175 11.00000 0.03071 0.02557 = 0.03703 0.00869 0.01384 0.00809 LI14 4 1.087357 0.976622 0.725806 11.00000 0.03654 0.02389 = 0.02121 0.00194 -0.00447 -0.00250 CL1 3 0.797849 0.463683 0.867752 11.00000 0.03851 0.02387 = 0.03976 0.01039 0.02034 0.01203 CL2 3 0.998054 0.961962 0.636679 11.00000 0.04260 0.03070 = 0.02718 0.00870 -0.00639 -0.00723 C101 1 0.341125 0.808045 0.425784 11.00000 0.12418 0.05571 = 0.11512 -0.01586 0.07460 -0.02126 AFIX 137 H101 2 0.349318 0.822302 0.466509 11.00000 401.00000 H102 2 0.314299 0.750408 0.415676 11.00000 401.00000 H103 2 0.296711 0.842732 0.410060 11.00000 401.00000 AFIX 0 C102 1 0.437148 0.821283 0.403103 11.00000 0.09075 0.04959 = 0.05430 0.00511 0.01421 0.00468 AFIX 23 H104 2 0.428920 0.804912 0.362110 11.00000 381.00000 H105 2 0.481697 0.785991 0.418986 11.00000 381.00000 AFIX 0 C103 1 0.481919 0.909967 0.416600 11.00000 0.05540 0.05651 = 0.03999 0.00190 0.00906 0.00856 AFIX 23 H106 2 0.438266 0.944711 0.399356 11.00000 381.00000 H107 2 0.486844 0.926834 0.457518 11.00000 381.00000 AFIX 0 C104 1 0.578294 0.924763 0.397140 11.00000 0.06210 0.08883 = 0.04577 -0.01647 0.01096 0.00716 AFIX 23 H108 2 0.574218 0.905556 0.356506 11.00000 381.00000 H109 2 0.623039 0.892361 0.415865 11.00000 381.00000 AFIX 0 C105 1 0.619961 1.015459 0.408683 11.00000 0.05719 0.07604 = 0.04614 -0.01548 0.01221 -0.00058 AFIX 137 H110 2 0.580449 1.046948 0.386497 11.00000 411.00000 H111 2 0.686777 1.021268 0.398497 11.00000 411.00000 H112 2 0.619263 1.036073 0.448424 11.00000 411.00000 AFIX 0 C201 1 0.628454 0.169871 0.926732 11.00000 0.06630 0.08318 = 0.05806 0.02756 0.03092 0.03611 AFIX 137 H201 2 0.583942 0.128325 0.939689 11.00000 421.00000 H202 2 0.657747 0.209868 0.958690 11.00000 421.00000 H203 2 0.679529 0.143471 0.908263 11.00000 421.00000 AFIX 0 C202 1 0.572106 0.213792 0.885174 11.00000 0.07230 0.05238 = 0.05510 0.00671 0.00576 0.01401 AFIX 23 H204 2 0.519913 0.239680 0.903754 11.00000 391.00000 H205 2 0.616505 0.257634 0.873638 11.00000 391.00000 AFIX 0 C203 1 0.529087 0.156264 0.835146 11.00000 0.07699 0.08356 = 0.05003 0.00509 0.00721 -0.01457 AFIX 23 H206 2 0.477449 0.117981 0.846453 11.00000 391.00000 H207 2 0.579789 0.123489 0.820978 11.00000 391.00000 AFIX 0 C204 1 0.486642 0.195730 0.788232 11.00000 0.06491 0.16796 = 0.13152 0.09402 -0.03536 -0.04443 AFIX 23 H208 2 0.460438 0.152667 0.756707 11.00000 391.00000 H209 2 0.538543 0.231667 0.775041 11.00000 391.00000 AFIX 0 C205 1 0.403878 0.247484 0.806654 11.00000 0.07449 0.15110 = 0.20756 0.13183 -0.06028 -0.03003 AFIX 137 H210 2 0.351916 0.211957 0.819245 11.00000 431.00000 H211 2 0.377982 0.271848 0.775001 11.00000 431.00000 H212 2 0.429915 0.291052 0.837251 11.00000 431.00000 HKLF 4 END ; data_S54 _database_code_depnum_ccdc_archive 'CCDC 883191' _audit_creation_method 'manual edited SHELXL-97 .cif file' _chemical_compound_source 'synthetical product' _chemical_name_systematic ; tetradecalithium-tetrakis[2,6-dimesitylphenyl-disulfido-silanolate] dichloride-4-n-pentane ; _chemical_melting_point ? _chemical_formula_moiety 'C96 H100 Cl2 Li14 O4 S8 Si4, 4(C5 H12)' _chemical_formula_sum 'C116 H148 Cl2 Li14 O4 S8 Si4' _chemical_formula_weight 2143.24 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' S S 0.1246 0.1234 '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 tetragonal _symmetry_space_group_name_H-M 'I -4' _symmetry_space_group_name_Hall 'I -4' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 15.287(3) _cell_length_b 15.287(3) _cell_length_c 25.661(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5997(2) _cell_formula_units_Z 2 _cell_measurement_temperature 95(2) _cell_measurement_reflns_used 65 _cell_measurement_theta_min 5.02 _cell_measurement_theta_max 16.75 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.187 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2272 _exptl_absorpt_coefficient_mu 0.281 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.859 _exptl_absorpt_correction_T_max 0.951 _exptl_absorpt_process_details 'Parkin, S., Moezzi, B. and Hope H. (1995) J. Appl. Cryst. 28, 53-56' _exptl_special_details ; ? ; _diffrn_ambient_temperature 95(2) _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type Stoe _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method '\w-\q scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 3232 _diffrn_reflns_av_R_equivalents 0.0696 _diffrn_reflns_av_sigmaI/netI 0.0937 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.73 _diffrn_reflns_theta_max 25.99 _reflns_number_total 3226 _reflns_number_gt 2554 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'local software' _computing_cell_refinement 'local software' _computing_data_reduction 'local software' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Johnson, 1965)' _computing_publication_material 'SHELXL-97 (Sheldrick, 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. The non-hydrogen atoms were refined with anisotropic displacement parameters. The H atoms of the phenyl rings were put at the external bisector of the C-C-C angle at a C-H distance of 0.95 \%A and common isotropic displacement parameters were refined for the H atoms of the same phenyl group (AFIX 43 of SHELXL-97). The H atoms of the methyl groups of the terphenyl ring were refined with common isotropic displacement parameters for the H atoms of the same group and idealized geometry with tetrahedral angles, enabling rotation around the X-C bond, and C-H distances of 0.98 \%A (AFIX 137 of SHELXL-97). One end of the n-pentane molecule is disordered over two orientations and was refined with site occupation factors of 0.615(18) and 0.385(18), respectively. The equivalent bonds in these solvent molecules are restrained to have the same lengths (SAME instruction of SHELXL-97). The H atoms of the CH~2~ groups of the solvent molecule (n-pentane) were refined with one common isotropic displacement parameter and idealized geometry with approximately tetrahedral angles and C-H distances of 0.99 \%A (AFIX 23 of SHELXL-97). The H atoms of the methyl groups of the solvent molecule were included at calculated positions with tetrahedral angles, staggered conformation, and C-H distances of 0.98 \%A (AFIX 33 of SHELXL-97). Their isotropic displacement parameters were fixed to 1.2 times U~eq~ of the C atom they are bonded to. ; _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^)+(0.0685P)^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 refU _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.15(15) _refine_ls_number_reflns 3226 _refine_ls_number_parameters 358 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0814 _refine_ls_R_factor_gt 0.0584 _refine_ls_wR_factor_ref 0.1409 _refine_ls_wR_factor_gt 0.1277 _refine_ls_goodness_of_fit_ref 1.007 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.000 _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 0.43397(11) 0.18220(10) 0.31482(6) 0.0201(3) Uani 1 1 d . . . S1 S 0.34861(11) 0.09093(10) 0.34989(6) 0.0253(3) Uani 1 1 d . . . S2 S 0.55782(10) 0.16370(11) 0.34961(6) 0.0256(3) Uani 1 1 d . . . O1 O 0.4426(3) 0.1582(2) 0.25366(15) 0.0208(9) Uani 1 1 d . . . C1 C 0.3947(4) 0.3006(4) 0.3245(2) 0.0232(13) Uani 1 1 d . . . C2 C 0.3729(4) 0.3551(4) 0.2816(2) 0.0260(14) Uani 1 1 d . . . C3 C 0.3455(5) 0.4414(4) 0.2889(3) 0.0332(15) Uani 1 1 d . . . H3 H 0.3294 0.4757 0.2596 0.041(12) Uiso 1 1 calc R . . C4 C 0.3415(5) 0.4775(4) 0.3378(3) 0.0417(18) Uani 1 1 d . . . H4 H 0.3248 0.5368 0.3424 0.041(12) Uiso 1 1 calc R . . C5 C 0.3622(5) 0.4259(4) 0.3803(2) 0.0334(16) Uani 1 1 d . . . H5 H 0.3585 0.4504 0.4142 0.041(12) Uiso 1 1 calc R . . C6 C 0.3885(4) 0.3391(4) 0.3747(2) 0.0259(14) Uani 1 1 d . . . C7 C 0.3750(5) 0.3276(4) 0.2252(2) 0.0279(14) Uani 1 1 d . . . C8 C 0.4511(5) 0.3432(4) 0.1962(2) 0.0303(15) Uani 1 1 d . . . C9 C 0.4508(6) 0.3228(5) 0.1426(3) 0.043(2) Uani 1 1 d . . . H9 H 0.5023 0.3329 0.1227 0.056(17) Uiso 1 1 calc R . . C10 C 0.3792(7) 0.2890(5) 0.1185(2) 0.046(2) Uani 1 1 d . . . C11 C 0.3045(6) 0.2751(4) 0.1475(3) 0.0436(19) Uani 1 1 d . . . H11 H 0.2543 0.2515 0.1308 0.056(17) Uiso 1 1 calc R . . C12 C 0.3003(5) 0.2948(4) 0.2011(3) 0.0338(16) Uani 1 1 d . . . C13 C 0.5339(5) 0.3765(5) 0.2213(3) 0.0411(18) Uani 1 1 d . . . H131 H 0.5314 0.4404 0.2240 0.10(2) Uiso 1 1 calc R . . H132 H 0.5843 0.3596 0.1999 0.10(2) Uiso 1 1 calc R . . H133 H 0.5399 0.3511 0.2562 0.10(2) Uiso 1 1 calc R . . C14 C 0.3846(8) 0.2630(7) 0.0614(3) 0.078(4) Uani 1 1 d . . . H141 H 0.3376 0.2216 0.0532 0.09(2) Uiso 1 1 calc R . . H142 H 0.4414 0.2354 0.0545 0.09(2) Uiso 1 1 calc R . . H143 H 0.3785 0.3152 0.0395 0.09(2) Uiso 1 1 calc R . . C15 C 0.2201(5) 0.2766(5) 0.2313(3) 0.047(2) Uani 1 1 d . . . H151 H 0.2325 0.2320 0.2577 0.080(18) Uiso 1 1 calc R . . H152 H 0.1742 0.2554 0.2078 0.080(18) Uiso 1 1 calc R . . H153 H 0.2003 0.3304 0.2484 0.080(18) Uiso 1 1 calc R . . C16 C 0.4062(4) 0.2920(4) 0.4241(2) 0.0261(14) Uani 1 1 d . . . C17 C 0.4900(5) 0.2984(5) 0.4479(2) 0.0322(15) Uani 1 1 d . . . C18 C 0.5047(6) 0.2542(5) 0.4947(2) 0.0427(18) Uani 1 1 d . . . H18 H 0.5610 0.2575 0.5102 0.047(16) Uiso 1 1 calc R . . C19 C 0.4404(6) 0.2060(5) 0.5192(2) 0.0418(19) Uani 1 1 d . . . C20 C 0.3574(5) 0.2043(5) 0.4969(2) 0.0385(17) Uani 1 1 d . . . H20 H 0.3118 0.1731 0.5137 0.047(16) Uiso 1 1 calc R . . C21 C 0.3400(5) 0.2478(5) 0.4499(2) 0.0312(15) Uani 1 1 d . . . C22 C 0.5597(5) 0.3543(5) 0.4248(3) 0.0401(17) Uani 1 1 d . . . H221 H 0.5434 0.4160 0.4283 0.061(15) Uiso 1 1 calc R . . H222 H 0.5667 0.3398 0.3878 0.061(15) Uiso 1 1 calc R . . H223 H 0.6150 0.3438 0.4431 0.061(15) Uiso 1 1 calc R . . C23 C 0.4574(7) 0.1565(6) 0.5688(3) 0.068(3) Uani 1 1 d . . . H231 H 0.4598 0.0937 0.5613 0.09(2) Uiso 1 1 calc R . . H232 H 0.4103 0.1681 0.5937 0.09(2) Uiso 1 1 calc R . . H233 H 0.5133 0.1754 0.5837 0.09(2) Uiso 1 1 calc R . . C24 C 0.2486(5) 0.2463(5) 0.4283(3) 0.0399(17) Uani 1 1 d . . . H241 H 0.2187 0.3011 0.4372 0.048(13) Uiso 1 1 calc R . . H242 H 0.2164 0.1969 0.4434 0.048(13) Uiso 1 1 calc R . . H243 H 0.2509 0.2398 0.3904 0.048(13) Uiso 1 1 calc R . . Cl1 Cl 0.5000 0.0000 0.45922(8) 0.0408(6) Uani 1 2 d S . . Li1 Li 0.3606(7) 0.0652(7) 0.2496(4) 0.028(2) Uani 1 1 d . . . Li5 Li 0.4362(7) 0.1773(7) 0.1823(4) 0.027(2) Uani 1 1 d . . . Li9 Li 0.5000 0.0000 0.3648(5) 0.029(3) Uani 1 2 d S . . Li11 Li 0.4570(9) 0.1353(8) 0.4256(4) 0.039(3) Uani 1 1 d . . . C31 C 1.0128(8) 0.1315(8) 0.4385(5) 0.094(4) Uani 1 1 d D . . H311 H 0.9851 0.0887 0.4154 0.113 Uiso 1 1 calc R . . H312 H 0.9870 0.1271 0.4734 0.113 Uiso 1 1 calc R . . H313 H 1.0757 0.1195 0.4406 0.113 Uiso 1 1 calc R . . C32 C 0.9987(7) 0.2213(7) 0.4176(4) 0.080(3) Uani 1 1 d D B . H321 H 1.0334 0.2632 0.4386 0.12(2) Uiso 1 1 calc R . . H322 H 0.9362 0.2369 0.4217 0.12(2) Uiso 1 1 calc R . . C33 C 1.0239(7) 0.2311(7) 0.3609(4) 0.081(3) Uani 1 1 d D . . H331 H 0.9944 0.1832 0.3417 0.12(2) Uiso 1 1 calc R A 1 H332 H 1.0875 0.2197 0.3586 0.12(2) Uiso 1 1 calc R A 1 C34 C 1.0068(12) 0.3143(10) 0.3306(7) 0.092(7) Uani 0.615(18) 1 d PD B 1 H341 H 1.0149 0.3036 0.2929 0.12(2) Uiso 0.615(18) 1 calc PR B 1 H342 H 0.9458 0.3340 0.3363 0.12(2) Uiso 0.615(18) 1 calc PR B 1 C35 C 1.0690(12) 0.3829(10) 0.3487(8) 0.089(6) Uani 0.615(18) 1 d PD B 1 H351 H 1.0572 0.4378 0.3302 0.107 Uiso 0.615(18) 1 calc PR B 1 H352 H 1.1291 0.3641 0.3415 0.107 Uiso 0.615(18) 1 calc PR B 1 H353 H 1.0617 0.3921 0.3862 0.107 Uiso 0.615(18) 1 calc PR B 1 C36 C 1.016(2) 0.3289(9) 0.3528(9) 0.092(7) Uani 0.385(18) 1 d PD B 2 H361 H 0.9547 0.3446 0.3617 0.12(2) Uiso 0.385(18) 1 calc PR B 2 H362 H 1.0534 0.3569 0.3794 0.12(2) Uiso 0.385(18) 1 calc PR B 2 C37 C 1.036(2) 0.3724(18) 0.3023(10) 0.089(6) Uani 0.385(18) 1 d PD B 2 H371 H 1.0257 0.4354 0.3055 0.107 Uiso 0.385(18) 1 calc PR B 2 H372 H 0.9982 0.3483 0.2750 0.107 Uiso 0.385(18) 1 calc PR B 2 H373 H 1.0974 0.3620 0.2932 0.107 Uiso 0.385(18) 1 calc PR B 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 0.0263(9) 0.0223(8) 0.0117(7) -0.0019(6) 0.0020(6) -0.0003(8) S1 0.0352(8) 0.0268(8) 0.0137(6) -0.0028(6) 0.0042(7) -0.0051(7) S2 0.0275(8) 0.0349(8) 0.0146(7) -0.0029(7) -0.0007(6) 0.0018(7) O1 0.028(2) 0.021(2) 0.0129(18) 0.0000(16) 0.0006(17) 0.0016(18) C1 0.022(3) 0.024(3) 0.023(3) -0.003(2) 0.003(2) -0.002(3) C2 0.029(3) 0.026(3) 0.024(3) -0.001(3) 0.005(3) -0.002(3) C3 0.041(4) 0.031(4) 0.028(3) 0.004(3) 0.001(3) 0.006(3) C4 0.058(5) 0.026(4) 0.041(4) -0.003(3) 0.009(4) 0.008(3) C5 0.047(4) 0.030(4) 0.023(3) -0.009(3) 0.008(3) -0.002(3) C6 0.028(3) 0.028(3) 0.022(3) -0.005(3) 0.010(3) -0.009(3) C7 0.045(4) 0.018(3) 0.021(3) 0.006(2) 0.002(3) 0.005(3) C8 0.050(4) 0.021(3) 0.020(3) 0.009(2) 0.002(3) 0.004(3) C9 0.073(6) 0.039(4) 0.019(4) 0.008(3) 0.010(4) 0.017(4) C10 0.095(7) 0.029(4) 0.014(3) 0.002(3) -0.012(4) 0.013(4) C11 0.066(5) 0.028(4) 0.037(4) 0.001(3) -0.024(4) 0.012(4) C12 0.040(4) 0.027(3) 0.034(4) 0.001(3) -0.015(3) 0.007(3) C13 0.044(4) 0.035(4) 0.044(4) 0.002(3) 0.013(3) -0.002(3) C14 0.153(11) 0.072(7) 0.010(4) -0.001(4) -0.012(5) 0.028(7) C15 0.046(5) 0.042(4) 0.055(5) 0.000(4) -0.009(4) -0.009(4) C16 0.027(3) 0.032(3) 0.020(3) -0.008(3) 0.006(3) 0.000(3) C17 0.035(4) 0.032(4) 0.030(4) -0.011(3) 0.000(3) -0.004(3) C18 0.055(5) 0.055(5) 0.019(3) -0.010(3) -0.006(3) 0.006(4) C19 0.065(5) 0.039(4) 0.021(3) -0.009(3) -0.003(4) -0.004(4) C20 0.054(5) 0.042(4) 0.020(3) -0.005(3) 0.008(3) -0.007(4) C21 0.041(4) 0.036(4) 0.017(3) -0.010(3) 0.009(3) -0.004(3) C22 0.038(4) 0.048(4) 0.033(4) -0.009(3) 0.001(3) -0.010(4) C23 0.120(9) 0.062(6) 0.023(4) -0.004(4) -0.015(5) 0.002(6) C24 0.042(4) 0.046(4) 0.032(4) -0.008(3) 0.017(3) -0.008(3) Cl1 0.0638(17) 0.0396(14) 0.0191(10) 0.000 0.000 0.0057(13) Li1 0.045(7) 0.020(5) 0.019(4) -0.003(4) 0.001(5) -0.005(5) Li5 0.034(6) 0.035(6) 0.011(4) 0.005(4) -0.005(4) -0.002(5) Li9 0.036(8) 0.041(9) 0.008(6) 0.000 0.000 0.001(8) Li11 0.060(8) 0.040(7) 0.017(5) -0.004(5) -0.002(5) -0.007(6) C31 0.063(7) 0.105(10) 0.116(10) -0.015(8) -0.029(7) -0.011(7) C32 0.053(6) 0.101(9) 0.087(8) -0.039(7) -0.014(6) -0.003(6) C33 0.052(6) 0.097(9) 0.093(8) -0.028(7) -0.005(5) -0.010(6) C34 0.093(11) 0.118(13) 0.066(15) -0.012(11) -0.051(10) -0.055(10) C35 0.107(14) 0.067(10) 0.094(12) -0.014(10) -0.007(11) -0.005(10) C36 0.093(11) 0.118(13) 0.066(15) -0.012(11) -0.051(10) -0.055(10) C37 0.107(14) 0.067(10) 0.094(12) -0.014(10) -0.007(11) -0.005(10) _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 1.617(4) . yes Si1 C1 1.924(6) . yes Si1 S1 2.112(2) . yes Si1 S2 2.112(2) . yes S1 Li5 2.537(11) 8_545 yes S1 Li1 2.609(12) . yes S1 Li11 2.642(12) . yes S1 Li9 2.727(2) . yes S2 Li5 2.519(10) 7 yes S2 Li11 2.523(12) . yes S2 Li1 2.576(12) 7 yes S2 Li9 2.682(2) . yes O1 Li5 1.856(10) . yes O1 Li1 1.898(11) 7 yes O1 Li1 1.899(11) . yes C1 C2 1.420(9) . ? C1 C6 1.420(8) . ? C2 C3 1.398(9) . ? C2 C7 1.505(8) . ? C3 C4 1.372(9) . ? C3 H3 0.95 . ? C4 C5 1.381(10) . ? C4 H4 0.95 . ? C5 C6 1.393(9) . ? C5 H5 0.95 . ? C6 C16 1.483(9) . ? C7 C12 1.393(9) . ? C7 C8 1.402(9) . ? C8 C9 1.411(9) . ? C8 C13 1.507(10) . ? C9 C10 1.360(12) . ? C9 H9 0.95 . ? C10 C11 1.379(12) . ? C10 C14 1.522(10) . ? C11 C12 1.410(10) . ? C11 H11 0.95 . ? C12 C15 1.476(10) . ? C7 Li5 2.714(12) . ? C8 Li5 2.571(12) . ? C9 Li5 2.456(12) . ? C10 Li5 2.521(12) . ? C11 Li5 2.662(12) . ? C12 Li5 2.788(13) . ? C13 H131 0.98 . ? C13 H132 0.98 . ? C13 H133 0.98 . ? C14 H141 0.98 . ? C14 H142 0.98 . ? C14 H143 0.98 . ? C15 H151 0.98 . ? C15 H152 0.98 . ? C15 H153 0.98 . ? C16 C21 1.385(9) . ? C16 C17 1.423(9) . ? C17 C18 1.395(10) . ? C17 C22 1.489(10) . ? C18 C19 1.381(11) . ? C18 H18 0.95 . ? C19 C20 1.392(11) . ? C19 C23 1.503(10) . ? C20 C21 1.401(9) . ? C20 H20 0.95 . ? C21 C24 1.504(10) . ? C16 Li11 2.518(14) . ? C17 Li11 2.607(14) . ? C18 Li11 2.642(13) . ? C19 Li11 2.646(12) . ? C20 Li11 2.603(14) . ? C21 Li11 2.559(14) . ? C22 H221 0.98 . ? C22 H222 0.98 . ? C22 H223 0.98 . ? C23 H231 0.98 . ? C23 H232 0.98 . ? C23 H233 0.98 . ? C24 H241 0.98 . ? C24 H242 0.98 . ? C24 H243 0.98 . ? Cl1 Li11 2.335(12) . yes Cl1 Li9 2.424(12) . yes C31 C32 1.491(11) . ? C31 H311 0.98 . ? C31 H312 0.98 . ? C31 H313 0.98 . ? C32 C33 1.513(10) . ? C32 H321 0.99 . ? C32 H322 0.99 . ? C33 C34 1.513(10) . ? C33 C36 1.513(10) . ? C33 H331 0.99 . ? C33 H332 0.99 . ? C34 C35 1.491(11) . ? C34 H341 0.99 . ? C34 H342 0.99 . ? C35 H351 0.98 . ? C35 H352 0.98 . ? C35 H353 0.98 . ? C36 C37 1.491(11) . ? C36 H361 0.99 . ? C36 H362 0.99 . ? C37 H371 0.98 . ? C37 H372 0.98 . ? C37 H373 0.98 . ? 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 C1 111.3(2) . . ? O1 Si1 S1 108.32(17) . . ? C1 Si1 S1 111.96(19) . . ? O1 Si1 S2 107.86(17) . . ? C1 Si1 S2 110.58(19) . . ? S1 Si1 S2 106.58(9) . . ? Si1 S1 Li5 125.0(2) . 8_545 ? Si1 S1 Li1 68.7(2) . . ? Li5 S1 Li1 63.2(3) 8_545 . ? Si1 S1 Li11 75.9(3) . . ? Li5 S1 Li11 125.3(4) 8_545 . ? Li1 S1 Li11 136.0(4) . . ? Si1 S1 Li9 82.64(13) . . ? Li5 S1 Li9 72.7(3) 8_545 . ? Li1 S1 Li9 90.1(3) . . ? Li11 S1 Li9 59.7(3) . . ? Si1 S2 Li5 126.4(2) . 7 ? Si1 S2 Li11 78.6(3) . . ? Li5 S2 Li11 126.2(4) 7 . ? Si1 S2 Li1 68.9(2) . 7 ? Li5 S2 Li1 63.8(3) 7 7 ? Li11 S2 Li1 140.0(4) . 7 ? Si1 S2 Li9 83.73(13) . . ? Li5 S2 Li9 73.8(3) 7 . ? Li11 S2 Li9 61.7(3) . . ? Li1 S2 Li9 91.3(4) 7 . ? Si1 O1 Li5 156.5(4) . . ? Si1 O1 Li1 99.1(4) . 7 ? Li5 O1 Li1 91.8(5) . 7 ? Si1 O1 Li1 99.7(4) . . ? Li5 O1 Li1 91.7(5) . . ? Li1 O1 Li1 122.4(7) 7 . ? C2 C1 C6 116.5(5) . . ? C2 C1 Si1 121.6(4) . . ? C6 C1 Si1 121.9(5) . . ? C3 C2 C1 121.3(6) . . ? C3 C2 C7 113.5(5) . . ? C1 C2 C7 125.2(5) . . ? C4 C3 C2 121.0(6) . . ? C4 C3 H3 119.5 . . ? C2 C3 H3 119.5 . . ? C3 C4 C5 118.9(6) . . ? C3 C4 H4 120.6 . . ? C5 C4 H4 120.6 . . ? C4 C5 C6 121.9(6) . . ? C4 C5 H5 119.1 . . ? C6 C5 H5 119.1 . . ? C5 C6 C1 120.4(6) . . ? C5 C6 C16 115.4(5) . . ? C1 C6 C16 124.2(6) . . ? C12 C7 C8 120.4(6) . . ? C12 C7 C2 120.6(6) . . ? C8 C7 C2 118.7(6) . . ? C7 C8 C9 118.5(7) . . ? C7 C8 C13 121.9(5) . . ? C9 C8 C13 119.6(6) . . ? C10 C9 C8 122.0(8) . . ? C10 C9 H9 119.0 . . ? C8 C9 H9 119.0 . . ? C9 C10 C11 118.7(6) . . ? C9 C10 C14 119.5(9) . . ? C11 C10 C14 121.7(9) . . ? C10 C11 H11 119.0 . . ? C12 C11 H11 119.0 . . ? C7 C12 C11 118.2(7) . . ? C7 C12 C15 121.1(6) . . ? C11 C12 C15 120.6(7) . . ? C8 C13 H131 109.5 . . ? C8 C13 H132 109.5 . . ? H131 C13 H132 109.5 . . ? C8 C13 H133 109.5 . . ? H131 C13 H133 109.5 . . ? H132 C13 H133 109.5 . . ? C10 C14 H141 109.5 . . ? C10 C14 H142 109.5 . . ? H141 C14 H142 109.5 . . ? C10 C14 H143 109.5 . . ? H141 C14 H143 109.5 . . ? H142 C14 H143 109.5 . . ? C12 C15 H151 109.5 . . ? C12 C15 H152 109.5 . . ? H151 C15 H152 109.5 . . ? C12 C15 H153 109.5 . . ? H151 C15 H153 109.5 . . ? H152 C15 H153 109.5 . . ? C12 C7 Li5 78.3(4) . . ? C8 C7 Li5 69.0(4) . . ? C2 C7 Li5 129.2(4) . . ? C7 C8 Li5 80.3(4) . . ? C9 C8 Li5 69.3(4) . . ? C13 C8 Li5 117.8(5) . . ? C10 C9 Li5 76.8(5) . . ? C8 C9 Li5 78.2(4) . . ? Li5 C9 H9 116.5 . . ? C9 C10 Li5 71.5(5) . . ? C11 C10 Li5 80.3(5) . . ? C14 C10 Li5 115.5(6) . . ? C10 C11 C12 122.1(7) . . ? C10 C11 Li5 69.0(5) . . ? C12 C11 Li5 80.0(5) . . ? Li5 C11 H11 123.3 . . ? C7 C12 Li5 72.4(4) . . ? C11 C12 Li5 70.1(4) . . ? C15 C12 Li5 126.0(5) . . ? C21 C16 C17 119.0(6) . . ? C21 C16 C6 120.8(6) . . ? C17 C16 C6 119.9(6) . . ? C18 C17 C16 118.8(7) . . ? C18 C17 C22 120.3(7) . . ? C16 C17 C22 120.8(6) . . ? C19 C18 C17 122.4(7) . . ? C19 C18 H18 118.8 . . ? C17 C18 H18 118.8 . . ? C18 C19 C20 118.0(7) . . ? C18 C19 C23 122.1(8) . . ? C20 C19 C23 119.9(8) . . ? C19 C20 C21 121.3(7) . . ? C19 C20 H20 119.4 . . ? C21 C20 H20 119.4 . . ? C16 C21 C20 120.2(7) . . ? C16 C21 C24 120.7(6) . . ? C20 C21 C24 119.1(6) . . ? C17 C22 H221 109.5 . . ? C17 C22 H222 109.5 . . ? H221 C22 H222 109.5 . . ? C17 C22 H223 109.5 . . ? H221 C22 H223 109.5 . . ? H222 C22 H223 109.5 . . ? C19 C23 H231 109.5 . . ? C19 C23 H232 109.5 . . ? H231 C23 H232 109.5 . . ? C19 C23 H233 109.5 . . ? H231 C23 H233 109.5 . . ? H232 C23 H233 109.5 . . ? C21 C24 H241 109.5 . . ? C21 C24 H242 109.5 . . ? H241 C24 H242 109.5 . . ? C21 C24 H243 109.5 . . ? H241 C24 H243 109.5 . . ? H242 C24 H243 109.5 . . ? C21 C16 Li11 75.8(5) . . ? C17 C16 Li11 77.3(5) . . ? C6 C16 Li11 122.2(5) . . ? C18 C17 Li11 76.0(5) . . ? C16 C17 Li11 70.5(5) . . ? C22 C17 Li11 126.8(5) . . ? C19 C18 Li11 75.0(5) . . ? C17 C18 Li11 73.2(5) . . ? Li11 C18 H18 124.6 . . ? C18 C19 Li11 74.7(5) . . ? C20 C19 Li11 72.9(5) . . ? C23 C19 Li11 123.1(6) . . ? C19 C20 Li11 76.3(5) . . ? C21 C20 Li11 72.5(5) . . ? Li11 C20 H20 123.1 . . ? C16 C21 Li11 72.5(5) . . ? C20 C21 Li11 76.0(5) . . ? C24 C21 Li11 123.3(5) . . ? Li11 Cl1 Li11 136.6(5) 2_655 . ? Li11 Cl1 Li9 68.3(3) . . ? O1 Li1 O1 147.4(7) 8_545 . ? O1 Li1 S2 83.7(4) 8_545 8_545 ? O1 Li1 S2 100.5(5) . 8_545 ? O1 Li1 S1 100.5(5) 8_545 . ? O1 Li1 S1 83.1(4) . . ? S2 Li1 S1 166.2(5) 8_545 . ? O1 Li5 S2 103.8(5) . 8_545 ? O1 Li5 S1 104.3(5) . 7 ? S2 Li5 S1 110.2(4) 8_545 7 ? O1 Li5 C7 75.6(4) . . ? O1 Li5 C8 90.8(4) . . ? O1 Li5 C9 123.2(5) . . ? O1 Li5 C10 139.9(6) . . ? O1 Li5 C11 117.3(5) . . ? O1 Li5 C12 88.3(4) . . ? S1 Li5 C7 125.9(4) 7 . ? S1 Li5 C8 96.7(4) 7 . ? C9 Li5 S1 85.5(4) . 7 ? C10 Li5 S1 102.5(4) . 7 ? S1 Li5 C11 133.1(4) 7 . ? S1 Li5 C12 148.4(5) 7 . ? S2 Li5 C7 122.5(4) 8_545 . ? S2 Li5 C8 144.5(5) 8_545 . ? C9 Li5 S2 125.2(4) . 8_545 ? S2 Li5 C10 94.0(4) 8_545 . ? S2 Li5 C11 80.8(3) 8_545 . ? S2 Li5 C12 94.1(4) 8_545 . ? C8 Li5 C7 30.6(2) . . ? C9 Li5 C8 32.5(2) . . ? C9 Li5 C10 31.7(3) . . ? C10 Li5 C11 30.7(3) . . ? C11 Li5 C12 29.9(2) . . ? C7 Li5 C12 29.3(2) . . ? C9 Li5 C7 55.5(3) . . ? C10 Li5 C8 56.8(3) . . ? C9 Li5 C11 54.6(3) . . ? C10 Li5 C12 54.4(3) . . ? C11 Li5 C7 53.1(3) . . ? C8 Li5 C12 53.6(3) . . ? C10 Li5 C7 64.6(3) . . ? C8 Li5 C11 63.9(3) . . ? C9 Li5 C12 63.7(3) . . ? Cl1 Li9 S1 98.0(2) . . ? Cl1 Li9 S2 98.3(2) . . ? S1 Li9 S1 163.9(5) . 2_655 ? S2 Li9 S2 163.3(5) 2_655 . ? S2 Li9 S1 77.51(7) . . ? S2 Li9 S1 100.12(10) . 2_655 ? Cl1 Li11 S1 102.7(4) . . ? Cl1 Li11 S2 105.4(5) . . ? S2 Li11 S1 81.9(3) . . ? Cl1 Li11 C16 159.2(5) . . ? Cl1 Li11 C17 135.3(5) . . ? Cl1 Li11 C18 106.5(5) . . ? Cl1 Li11 C19 93.1(4) . . ? Cl1 Li11 C20 105.3(5) . . ? Cl1 Li11 C21 134.6(5) . . ? C16 Li11 S1 92.2(4) . . ? C17 Li11 S1 121.9(5) . . ? C18 Li11 S1 147.5(6) . . ? S1 Li11 C19 135.4(6) . . ? C20 Li11 S1 104.7(5) . . ? C21 Li11 S1 85.0(4) . . ? C16 Li11 S2 90.7(4) . . ? S2 Li11 C17 83.5(4) . . ? S2 Li11 C18 103.4(5) . . ? S2 Li11 C19 133.6(5) . . ? S2 Li11 C20 146.1(5) . . ? S2 Li11 C21 120.0(5) . . ? C16 Li11 C17 32.2(3) . . ? C17 Li11 C18 30.8(3) . . ? C18 Li11 C19 30.3(3) . . ? C20 Li11 C19 30.8(3) . . ? C21 Li11 C20 31.5(2) . . ? C16 Li11 C21 31.7(2) . . ? C16 Li11 C18 56.0(3) . . ? C17 Li11 C19 55.2(3) . . ? C20 Li11 C18 53.9(3) . . ? C21 Li11 C19 55.7(3) . . ? C16 Li11 C20 56.3(3) . . ? C21 Li11 C17 55.9(3) . . ? C16 Li11 C19 66.2(4) . . ? C20 Li11 C17 64.6(4) . . ? C21 Li11 C18 64.3(4) . . ? C32 C31 H311 109.5 . . ? C32 C31 H312 109.5 . . ? H311 C31 H312 109.5 . . ? C32 C31 H313 109.5 . . ? H311 C31 H313 109.5 . . ? H312 C31 H313 109.5 . . ? C31 C32 C33 113.6(10) . . ? C31 C32 H321 108.8 . . ? C33 C32 H321 108.8 . . ? C31 C32 H322 108.8 . . ? C33 C32 H322 108.8 . . ? H321 C32 H322 107.7 . . ? C32 C33 C34 122.2(12) . . ? C32 C33 C36 102.0(12) . . ? C32 C33 H331 106.8 . . ? C34 C33 H331 106.8 . . ? C36 C33 H331 128.7 . . ? C32 C33 H332 106.8 . . ? C34 C33 H332 106.8 . . ? C36 C33 H332 104.3 . . ? H331 C33 H332 106.6 . . ? C35 C34 C33 108.7(11) . . ? C35 C34 H341 109.9 . . ? C33 C34 H341 109.9 . . ? C35 C34 H342 109.9 . . ? C33 C34 H342 109.9 . . ? H341 C34 H342 108.3 . . ? C34 C35 H351 109.5 . . ? C34 C35 H352 109.5 . . ? H351 C35 H352 109.5 . . ? C34 C35 H353 109.5 . . ? H351 C35 H353 109.5 . . ? H352 C35 H353 109.5 . . ? C37 C36 C33 122.8(19) . . ? C37 C36 H361 106.6 . . ? C33 C36 H361 106.6 . . ? C37 C36 H362 106.6 . . ? C33 C36 H362 106.6 . . ? H361 C36 H362 106.6 . . ? C36 C37 H371 109.5 . . ? C36 C37 H372 109.5 . . ? H371 C37 H372 109.5 . . ? C36 C37 H373 109.5 . . ? H371 C37 H373 109.5 . . ? H372 C37 H373 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Si1 S1 Li5 26.6(3) . . . 8_545 ? C1 Si1 S1 Li5 149.7(3) . . . 8_545 ? S2 Si1 S1 Li5 -89.2(3) . . . 8_545 ? O1 Si1 S1 Li1 -3.5(3) . . . . ? C1 Si1 S1 Li1 119.6(3) . . . . ? S2 Si1 S1 Li1 -119.3(3) . . . . ? O1 Si1 S1 Li11 150.0(3) . . . . ? C1 Si1 S1 Li11 -86.9(3) . . . . ? S2 Si1 S1 Li11 34.2(3) . . . . ? O1 Si1 S1 Li9 89.5(3) . . . . ? C1 Si1 S1 Li9 -147.4(3) . . . . ? S2 Si1 S1 Li9 -26.4(2) . . . . ? O1 Si1 S2 Li5 -24.9(3) . . . 7 ? C1 Si1 S2 Li5 -146.8(4) . . . 7 ? S1 Si1 S2 Li5 91.3(3) . . . 7 ? O1 Si1 S2 Li11 -151.7(3) . . . . ? C1 Si1 S2 Li11 86.3(3) . . . . ? S1 Si1 S2 Li11 -35.6(3) . . . . ? O1 Si1 S2 Li1 4.5(3) . . . 7 ? C1 Si1 S2 Li1 -117.5(3) . . . 7 ? S1 Si1 S2 Li1 120.6(3) . . . 7 ? O1 Si1 S2 Li9 -89.4(3) . . . . ? C1 Si1 S2 Li9 148.7(3) . . . . ? S1 Si1 S2 Li9 26.8(2) . . . . ? C1 Si1 O1 Li5 -1.0(11) . . . . ? S1 Si1 O1 Li5 122.5(10) . . . . ? S2 Si1 O1 Li5 -122.5(10) . . . . ? C1 Si1 O1 Li1 115.7(4) . . . 7 ? S1 Si1 O1 Li1 -120.8(4) . . . 7 ? S2 Si1 O1 Li1 -5.8(4) . . . 7 ? C1 Si1 O1 Li1 -118.9(4) . . . . ? S1 Si1 O1 Li1 4.6(4) . . . . ? S2 Si1 O1 Li1 119.6(4) . . . . ? O1 Si1 C1 C2 2.9(6) . . . . yes S1 Si1 C1 C2 -118.5(5) . . . . ? S2 Si1 C1 C2 122.8(5) . . . . ? O1 Si1 C1 C6 -175.1(5) . . . . yes S1 Si1 C1 C6 63.5(5) . . . . ? S2 Si1 C1 C6 -55.2(5) . . . . ? C6 C1 C2 C3 -1.0(9) . . . . ? Si1 C1 C2 C3 -179.1(5) . . . . ? C6 C1 C2 C7 180.0(6) . . . . ? Si1 C1 C2 C7 1.8(9) . . . . ? C1 C2 C3 C4 2.2(11) . . . . ? C7 C2 C3 C4 -178.7(7) . . . . ? C2 C3 C4 C5 -2.2(11) . . . . ? C3 C4 C5 C6 1.1(11) . . . . ? C4 C5 C6 C1 0.0(11) . . . . ? C4 C5 C6 C16 -178.5(6) . . . . ? C2 C1 C6 C5 0.0(9) . . . . ? Si1 C1 C6 C5 178.1(5) . . . . ? C2 C1 C6 C16 178.3(6) . . . . ? Si1 C1 C6 C16 -3.6(8) . . . . ? C3 C2 C7 C12 -86.5(7) . . . . ? C1 C2 C7 C12 92.6(8) . . . . ? C3 C2 C7 C8 87.7(7) . . . . ? C1 C2 C7 C8 -93.2(8) . . . . yes C3 C2 C7 Li5 173.2(5) . . . . ? C1 C2 C7 Li5 -7.7(10) . . . . ? C12 C7 C8 C9 -1.6(9) . . . . ? C2 C7 C8 C9 -175.8(6) . . . . ? Li5 C7 C8 C9 59.9(6) . . . . ? C12 C7 C8 C13 -178.4(6) . . . . ? C2 C7 C8 C13 7.4(9) . . . . ? Li5 C7 C8 C13 -116.8(6) . . . . ? C12 C7 C8 Li5 -61.5(6) . . . . ? C2 C7 C8 Li5 124.2(5) . . . . ? C7 C8 C9 C10 0.3(10) . . . . ? C13 C8 C9 C10 177.1(6) . . . . ? Li5 C8 C9 C10 66.1(7) . . . . ? C7 C8 C9 Li5 -65.8(6) . . . . ? C13 C8 C9 Li5 111.0(6) . . . . ? C8 C9 C10 C11 0.5(11) . . . . ? Li5 C9 C10 C11 67.4(7) . . . . ? C8 C9 C10 C14 -176.2(7) . . . . ? Li5 C9 C10 C14 -109.4(7) . . . . ? C8 C9 C10 Li5 -66.8(7) . . . . ? C9 C10 C11 C12 0.0(11) . . . . ? C14 C10 C11 C12 176.7(7) . . . . ? Li5 C10 C11 C12 62.6(7) . . . . ? C9 C10 C11 Li5 -62.6(6) . . . . ? C14 C10 C11 Li5 114.1(7) . . . . ? C8 C7 C12 C11 2.1(9) . . . . ? C2 C7 C12 C11 176.2(6) . . . . ? Li5 C7 C12 C11 -54.9(6) . . . . ? C8 C7 C12 C15 178.9(6) . . . . ? C2 C7 C12 C15 -7.0(10) . . . . ? Li5 C7 C12 C15 121.9(7) . . . . ? C8 C7 C12 Li5 57.0(6) . . . . ? C2 C7 C12 Li5 -128.9(6) . . . . ? C10 C11 C12 C7 -1.3(10) . . . . ? Li5 C11 C12 C7 56.0(6) . . . . ? C10 C11 C12 C15 -178.1(7) . . . . ? Li5 C11 C12 C15 -120.8(7) . . . . ? C10 C11 C12 Li5 -57.3(6) . . . . ? C5 C6 C16 C21 88.9(8) . . . . ? C1 C6 C16 C21 -89.5(8) . . . . ? C5 C6 C16 C17 -85.3(8) . . . . ? C1 C6 C16 C17 96.3(8) . . . . yes C5 C6 C16 Li11 -178.9(6) . . . . ? C1 C6 C16 Li11 2.7(9) . . . . ? C21 C16 C17 C18 4.9(9) . . . . ? C6 C16 C17 C18 179.2(6) . . . . ? Li11 C16 C17 C18 -60.8(6) . . . . ? C21 C16 C17 C22 -172.4(6) . . . . ? C6 C16 C17 C22 1.9(9) . . . . ? Li11 C16 C17 C22 121.9(7) . . . . ? C21 C16 C17 Li11 65.7(6) . . . . ? C6 C16 C17 Li11 -120.0(6) . . . . ? C16 C17 C18 C19 -1.3(10) . . . . ? C22 C17 C18 C19 176.0(7) . . . . ? Li11 C17 C18 C19 -59.3(7) . . . . ? C16 C17 C18 Li11 58.0(6) . . . . ? C22 C17 C18 Li11 -124.7(7) . . . . ? C17 C18 C19 C20 -2.2(11) . . . . ? Li11 C18 C19 C20 -60.6(6) . . . . ? C17 C18 C19 C23 178.2(7) . . . . ? Li11 C18 C19 C23 119.8(8) . . . . ? C17 C18 C19 Li11 58.4(7) . . . . ? C18 C19 C20 C21 2.1(11) . . . . ? C23 C19 C20 C21 -178.3(7) . . . . ? Li11 C19 C20 C21 -59.4(7) . . . . ? C18 C19 C20 Li11 61.5(7) . . . . ? C23 C19 C20 Li11 -118.9(7) . . . . ? C17 C16 C21 C20 -5.0(9) . . . . ? C6 C16 C21 C20 -179.3(6) . . . . ? Li11 C16 C21 C20 61.5(6) . . . . ? C17 C16 C21 C24 174.6(6) . . . . ? C6 C16 C21 C24 0.4(9) . . . . ? Li11 C16 C21 C24 -118.9(7) . . . . ? C17 C16 C21 Li11 -66.5(6) . . . . ? C6 C16 C21 Li11 119.3(6) . . . . ? C19 C20 C21 C16 1.5(10) . . . . ? Li11 C20 C21 C16 -59.8(6) . . . . ? C19 C20 C21 C24 -178.1(6) . . . . ? Li11 C20 C21 C24 120.6(7) . . . . ? C19 C20 C21 Li11 61.3(7) . . . . ? Si1 O1 Li1 O1 -102.3(12) . . . 8_545 ? Li5 O1 Li1 O1 98.4(12) . . . 8_545 ? Li1 O1 Li1 O1 5.1(10) 7 . . 8_545 yes Si1 O1 Li1 S2 163.0(3) . . . 8_545 ? Li5 O1 Li1 S2 3.7(5) . . . 8_545 ? Li1 O1 Li1 S2 -89.6(5) 7 . . 8_545 ? Si1 O1 Li1 S1 -3.5(3) . . . . ? Li5 O1 Li1 S1 -162.9(4) . . . . ? Li1 O1 Li1 S1 103.8(4) 7 . . . ? Si1 S1 Li1 O1 150.0(5) . . . 8_545 ? Li5 S1 Li1 O1 -2.5(4) 8_545 . . 8_545 ? Li11 S1 Li1 O1 111.5(5) . . . 8_545 ? Li9 S1 Li1 O1 68.0(4) . . . 8_545 ? Si1 S1 Li1 O1 2.9(2) . . . . ? Li5 S1 Li1 O1 -149.7(5) 8_545 . . . ? Li11 S1 Li1 O1 -35.7(6) . . . . ? Li9 S1 Li1 O1 -79.2(3) . . . . ? Si1 S1 Li1 S2 -103.1(19) . . . 8_545 ? Li5 S1 Li1 S2 104.3(19) 8_545 . . 8_545 ? Li11 S1 Li1 S2 -141.7(18) . . . 8_545 ? Li9 S1 Li1 S2 174.8(19) . . . 8_545 ? Si1 O1 Li5 C9 27.3(15) . . . . ? Li1 O1 Li5 C9 -90.8(7) 7 . . . ? Li1 O1 Li5 C9 146.7(7) . . . . ? Si1 O1 Li5 S2 -123.2(9) . . . 8_545 ? Li1 O1 Li5 S2 118.7(5) 7 . . 8_545 ? Li1 O1 Li5 S2 -3.8(5) . . . 8_545 ? Si1 O1 Li5 C10 -9.3(18) . . . . ? Li1 O1 Li5 C10 -127.4(9) 7 . . . ? Li1 O1 Li5 C10 110.1(9) . . . . ? Si1 O1 Li5 S1 121.3(9) . . . 7 ? Li1 O1 Li5 S1 3.2(5) 7 . . 7 ? Li1 O1 Li5 S1 -119.3(5) . . . 7 ? Si1 O1 Li5 C8 24.2(12) . . . . ? Li1 O1 Li5 C8 -93.9(5) 7 . . . ? Li1 O1 Li5 C8 143.6(4) . . . . ? Si1 O1 Li5 C11 -36.6(13) . . . . ? Li1 O1 Li5 C11 -154.7(6) 7 . . . ? Li1 O1 Li5 C11 82.8(6) . . . . ? Si1 O1 Li5 C7 -2.6(11) . . . . ? Li1 O1 Li5 C7 -120.7(4) 7 . . . ? Li1 O1 Li5 C7 116.8(4) . . . . ? Si1 O1 Li5 C12 -29.4(12) . . . . ? Li1 O1 Li5 C12 -147.5(4) 7 . . . ? Li1 O1 Li5 C12 90.0(4) . . . . ? C10 C9 Li5 O1 -133.0(8) . . . . ? C8 C9 Li5 O1 -5.8(8) . . . . ? C10 C9 Li5 S2 11.1(7) . . . 8_545 ? C8 C9 Li5 S2 138.4(6) . . . 8_545 ? C8 C9 Li5 C10 127.2(7) . . . . ? C10 C9 Li5 S1 122.8(5) . . . 7 ? C8 C9 Li5 S1 -110.0(5) . . . 7 ? C10 C9 Li5 C8 -127.2(7) . . . . ? C10 C9 Li5 C11 -30.9(4) . . . . ? C8 C9 Li5 C11 96.3(5) . . . . ? C10 C9 Li5 C7 -97.1(5) . . . . ? C8 C9 Li5 C7 30.2(4) . . . . ? C10 C9 Li5 C12 -64.3(5) . . . . ? C8 C9 Li5 C12 63.0(4) . . . . ? C9 C10 Li5 O1 72.0(10) . . . . ? C11 C10 Li5 O1 -52.8(10) . . . . ? C14 C10 Li5 O1 -173.4(9) . . . . ? C11 C10 Li5 C9 -124.8(7) . . . . ? C14 C10 Li5 C9 114.6(10) . . . . ? C9 C10 Li5 S2 -170.9(5) . . . 8_545 ? C11 C10 Li5 S2 64.3(5) . . . 8_545 ? C14 C10 Li5 S2 -56.3(9) . . . 8_545 ? C9 C10 Li5 S1 -59.1(5) . . . 7 ? C11 C10 Li5 S1 176.1(5) . . . 7 ? C14 C10 Li5 S1 55.5(9) . . . 7 ? C9 C10 Li5 C8 30.7(4) . . . . ? C11 C10 Li5 C8 -94.1(5) . . . . ? C14 C10 Li5 C8 145.4(9) . . . . ? C9 C10 Li5 C11 124.8(7) . . . . ? C14 C10 Li5 C11 -120.6(10) . . . . ? C9 C10 Li5 C7 64.8(5) . . . . ? C11 C10 Li5 C7 -59.9(4) . . . . ? C14 C10 Li5 C7 179.5(9) . . . . ? C9 C10 Li5 C12 96.9(5) . . . . ? C11 C10 Li5 C12 -27.9(4) . . . . ? C14 C10 Li5 C12 -148.5(9) . . . . ? C7 C8 Li5 O1 -59.2(5) . . . . ? C9 C8 Li5 O1 175.2(6) . . . . ? C13 C8 Li5 O1 61.8(6) . . . . ? C7 C8 Li5 C9 125.6(7) . . . . ? C13 C8 Li5 C9 -113.4(7) . . . . ? C7 C8 Li5 S2 56.3(8) . . . 8_545 ? C9 C8 Li5 S2 -69.3(8) . . . 8_545 ? C13 C8 Li5 S2 177.3(6) . . . 8_545 ? C7 C8 Li5 C10 95.6(5) . . . . ? C9 C8 Li5 C10 -30.0(5) . . . . ? C13 C8 Li5 C10 -143.3(6) . . . . ? C7 C8 Li5 S1 -163.8(4) . . . 7 ? C9 C8 Li5 S1 70.6(5) . . . 7 ? C13 C8 Li5 S1 -42.7(6) . . . 7 ? C7 C8 Li5 C11 61.1(4) . . . . ? C9 C8 Li5 C11 -64.5(5) . . . . ? C13 C8 Li5 C11 -177.9(5) . . . . ? C9 C8 Li5 C7 -125.6(7) . . . . ? C13 C8 Li5 C7 121.0(6) . . . . ? C7 C8 Li5 C12 28.1(3) . . . . ? C9 C8 Li5 C12 -97.5(5) . . . . ? C13 C8 Li5 C12 149.1(5) . . . . ? C10 C11 Li5 O1 144.8(7) . . . . ? C12 C11 Li5 O1 14.6(7) . . . . ? C10 C11 Li5 C9 31.9(4) . . . . ? C12 C11 Li5 C9 -98.3(5) . . . . ? C10 C11 Li5 S2 -114.4(5) . . . 8_545 ? C12 C11 Li5 S2 115.4(5) . . . 8_545 ? C12 C11 Li5 C10 -130.2(7) . . . . ? C10 C11 Li5 S1 -5.3(7) . . . 7 ? C12 C11 Li5 S1 -135.5(7) . . . 7 ? C10 C11 Li5 C8 68.4(5) . . . . ? C12 C11 Li5 C8 -61.8(4) . . . . ? C10 C11 Li5 C7 102.3(5) . . . . ? C12 C11 Li5 C7 -27.9(4) . . . . ? C10 C11 Li5 C12 130.2(7) . . . . ? C12 C7 Li5 O1 -113.2(5) . . . . ? C8 C7 Li5 O1 117.5(5) . . . . ? C2 C7 Li5 O1 6.9(7) . . . . ? C12 C7 Li5 C9 97.2(5) . . . . ? C8 C7 Li5 C9 -32.0(4) . . . . ? C2 C7 Li5 C9 -142.6(7) . . . . ? C12 C7 Li5 S2 -15.8(5) . . . 8_545 ? C8 C7 Li5 S2 -145.1(5) . . . 8_545 ? C2 C7 Li5 S2 104.3(7) . . . 8_545 ? C12 C7 Li5 C10 62.0(5) . . . . ? C8 C7 Li5 C10 -67.3(4) . . . . ? C2 C7 Li5 C10 -177.8(7) . . . . ? C12 C7 Li5 S1 149.3(5) . . . 7 ? C8 C7 Li5 S1 20.0(5) . . . 7 ? C2 C7 Li5 S1 -90.6(7) . . . 7 ? C12 C7 Li5 C8 129.3(6) . . . . ? C2 C7 Li5 C8 -110.6(8) . . . . ? C12 C7 Li5 C11 28.5(4) . . . . ? C8 C7 Li5 C11 -100.8(5) . . . . ? C2 C7 Li5 C11 148.6(7) . . . . ? C8 C7 Li5 C12 -129.3(6) . . . . ? C2 C7 Li5 C12 120.2(8) . . . . ? C7 C12 Li5 O1 62.9(5) . . . . ? C11 C12 Li5 O1 -167.1(6) . . . . ? C15 C12 Li5 O1 -53.1(7) . . . . ? C7 C12 Li5 C9 -65.8(4) . . . . ? C11 C12 Li5 C9 64.2(5) . . . . ? C15 C12 Li5 C9 178.2(6) . . . . ? C7 C12 Li5 S2 166.7(4) . . . 8_545 ? C11 C12 Li5 S2 -63.4(5) . . . 8_545 ? C15 C12 Li5 S2 50.7(6) . . . 8_545 ? C7 C12 Li5 C10 -101.3(5) . . . . ? C11 C12 Li5 C10 28.6(5) . . . . ? C15 C12 Li5 C10 142.7(6) . . . . ? C7 C12 Li5 S1 -52.2(8) . . . 7 ? C11 C12 Li5 S1 77.8(8) . . . 7 ? C15 C12 Li5 S1 -168.2(7) . . . 7 ? C7 C12 Li5 C8 -29.3(3) . . . . ? C11 C12 Li5 C8 100.7(5) . . . . ? C15 C12 Li5 C8 -145.3(6) . . . . ? C7 C12 Li5 C11 -130.0(7) . . . . ? C15 C12 Li5 C11 114.0(8) . . . . ? C11 C12 Li5 C7 130.0(7) . . . . ? C15 C12 Li5 C7 -116.0(7) . . . . ? Li11 Cl1 Li9 S2 -142.9(4) . . . 2_655 ? Li11 Cl1 Li9 S2 37.1(4) . . . . ? Li11 Cl1 Li9 S1 -41.4(4) . . . . ? Li11 Cl1 Li9 S1 138.6(4) . . . 2_655 ? Si1 S2 Li9 Cl1 -116.48(6) . . . . ? Li5 S2 Li9 Cl1 112.7(2) 7 . . . ? Li11 S2 Li9 Cl1 -36.1(3) . . . . ? Li1 S2 Li9 Cl1 174.9(2) 7 . . . yes Si1 S2 Li9 S2 63.52(6) . . . 2_655 ? Li5 S2 Li9 S2 -67.3(2) 7 . . 2_655 ? Li11 S2 Li9 S2 143.9(3) . . . 2_655 ? Li1 S2 Li9 S2 -5.1(2) 7 . . 2_655 ? Si1 S2 Li9 S1 -20.02(18) . . . . ? Li5 S2 Li9 S1 -150.9(3) 7 . . . ? Li11 S2 Li9 S1 60.4(3) . . . . ? Li1 S2 Li9 S1 -88.7(3) 7 . . . ? Si1 S2 Li9 S1 143.7(3) . . . 2_655 ? Li5 S2 Li9 S1 12.9(3) 7 . . 2_655 ? Li11 S2 Li9 S1 -135.9(5) . . . 2_655 ? Li1 S2 Li9 S1 75.1(4) 7 . . 2_655 ? Si1 S1 Li9 Cl1 116.88(6) . . . . ? Li5 S1 Li9 Cl1 -112.9(2) 8_545 . . . ? Li1 S1 Li9 Cl1 -174.7(2) . . . . ? Li11 S1 Li9 Cl1 39.0(3) . . . . ? Si1 S1 Li9 S2 -143.1(3) . . . 2_655 ? Li5 S1 Li9 S2 -12.9(3) 8_545 . . 2_655 ? Li1 S1 Li9 S2 -74.6(4) . . . 2_655 ? Li11 S1 Li9 S2 139.0(5) . . . 2_655 ? Si1 S1 Li9 S2 20.07(18) . . . . ? Li5 S1 Li9 S2 150.3(4) 8_545 . . . ? Li1 S1 Li9 S2 88.5(3) . . . . ? Li11 S1 Li9 S2 -57.8(3) . . . . ? Si1 S1 Li9 S1 -63.12(6) . . . 2_655 ? Li5 S1 Li9 S1 67.1(2) 8_545 . . 2_655 ? Li1 S1 Li9 S1 5.3(2) . . . 2_655 ? Li11 S1 Li9 S1 -141.0(3) . . . 2_655 ? Li11 Cl1 Li11 C16 179.0(18) 2_655 . . . ? Li9 Cl1 Li11 C16 179.0(18) . . . . ? Li11 Cl1 Li11 S2 -41.1(3) 2_655 . . . ? Li9 Cl1 Li11 S2 -41.1(3) . . . . ? Li11 Cl1 Li11 C21 139.5(8) 2_655 . . . ? Li9 Cl1 Li11 C21 139.5(8) . . . . ? Li11 Cl1 Li11 C20 153.2(5) 2_655 . . . ? Li9 Cl1 Li11 C20 153.2(5) . . . . ? Li11 Cl1 Li11 C17 -137.6(8) 2_655 . . . ? Li9 Cl1 Li11 C17 -137.6(8) . . . . ? Li11 Cl1 Li11 C18 -150.6(5) 2_655 . . . ? Li9 Cl1 Li11 C18 -150.6(5) . . . . ? Li11 Cl1 Li11 S1 43.8(3) 2_655 . . . ? Li9 Cl1 Li11 S1 43.8(3) . . . . ? Li11 Cl1 Li11 C19 -178.2(5) 2_655 . . . ? Li9 Cl1 Li11 C19 -178.2(5) . . . . ? C21 C16 Li11 Cl1 -59.7(17) . . . . ? C17 C16 Li11 Cl1 65.0(17) . . . . ? C6 C16 Li11 Cl1 -177.4(15) . . . . ? C21 C16 Li11 S2 158.7(5) . . . . ? C17 C16 Li11 S2 -76.6(5) . . . . ? C6 C16 Li11 S2 41.0(6) . . . . ? C17 C16 Li11 C21 124.7(5) . . . . ? C6 C16 Li11 C21 -117.7(7) . . . . ? C21 C16 Li11 C20 -29.4(4) . . . . ? C17 C16 Li11 C20 95.3(4) . . . . ? C6 C16 Li11 C20 -147.1(6) . . . . ? C21 C16 Li11 C17 -124.7(5) . . . . ? C6 C16 Li11 C17 117.6(7) . . . . ? C21 C16 Li11 C18 -95.6(4) . . . . ? C17 C16 Li11 C18 29.1(4) . . . . ? C6 C16 Li11 C18 146.7(6) . . . . ? C21 C16 Li11 S1 76.8(5) . . . . ? C17 C16 Li11 S1 -158.5(5) . . . . ? C6 C16 Li11 S1 -40.9(6) . . . . ? C21 C16 Li11 C19 -62.8(4) . . . . ? C17 C16 Li11 C19 61.9(4) . . . . ? C6 C16 Li11 C19 179.4(6) . . . . ? Si1 S2 Li11 Cl1 127.8(4) . . . . ? Li5 S2 Li11 Cl1 0.7(6) 7 . . . ? Li1 S2 Li11 Cl1 92.0(6) 7 . . . ? Li9 S2 Li11 Cl1 38.9(3) . . . . ? Si1 S2 Li11 C16 -65.4(3) . . . . ? Li5 S2 Li11 C16 167.5(3) 7 . . . ? Li1 S2 Li11 C16 -101.3(6) 7 . . . ? Li9 S2 Li11 C16 -154.4(5) . . . . ? Si1 S2 Li11 C21 -52.7(5) . . . . ? Li5 S2 Li11 C21 -179.8(4) 7 . . . ? Li1 S2 Li11 C21 -88.5(7) 7 . . . ? Li9 S2 Li11 C21 -141.6(6) . . . . ? Si1 S2 Li11 C20 -77.6(9) . . . . ? Li5 S2 Li11 C20 155.3(8) 7 . . . ? Li1 S2 Li11 C20 -113.4(9) 7 . . . ? Li9 S2 Li11 C20 -166.5(11) . . . . ? Si1 S2 Li11 C17 -96.8(3) . . . . ? Li5 S2 Li11 C17 136.1(4) 7 . . . ? Li1 S2 Li11 C17 -132.7(5) 7 . . . ? Li9 S2 Li11 C17 174.2(5) . . . . ? Si1 S2 Li11 C18 -120.5(4) . . . . ? Li5 S2 Li11 C18 112.4(5) 7 . . . ? Li1 S2 Li11 C18 -156.4(4) 7 . . . ? Li9 S2 Li11 C18 150.5(5) . . . . ? Si1 S2 Li11 S1 26.76(19) . . . . ? Li5 S2 Li11 S1 -100.3(4) 7 . . . ? Li1 S2 Li11 S1 -9.1(7) 7 . . . ? Li9 S2 Li11 S1 -62.2(3) . . . . ? Si1 S2 Li11 C19 -122.3(7) . . . . ? Li5 S2 Li11 C19 110.6(7) 7 . . . ? Li1 S2 Li11 C19 -158.2(6) 7 . . . ? Li9 S2 Li11 C19 148.7(8) . . . . ? C16 C21 Li11 Cl1 154.5(8) . . . . ? C20 C21 Li11 Cl1 26.0(8) . . . . ? C24 C21 Li11 Cl1 -89.8(9) . . . . ? C20 C21 Li11 C16 -128.5(6) . . . . ? C24 C21 Li11 C16 115.7(7) . . . . ? C16 C21 Li11 S2 -24.8(6) . . . . ? C20 C21 Li11 S2 -153.3(6) . . . . ? C24 C21 Li11 S2 90.9(8) . . . . ? C16 C21 Li11 C20 128.5(6) . . . . ? C24 C21 Li11 C20 -115.8(8) . . . . ? C16 C21 Li11 C17 31.9(4) . . . . ? C20 C21 Li11 C17 -96.6(5) . . . . ? C24 C21 Li11 C17 147.6(6) . . . . ? C16 C21 Li11 C18 66.3(4) . . . . ? C20 C21 Li11 C18 -62.2(4) . . . . ? C24 C21 Li11 C18 -178.0(6) . . . . ? C16 C21 Li11 S1 -102.5(5) . . . . ? C20 C21 Li11 S1 129.0(5) . . . . ? C24 C21 Li11 S1 13.2(7) . . . . ? C16 C21 Li11 C19 100.0(5) . . . . ? C20 C21 Li11 C19 -28.5(4) . . . . ? C24 C21 Li11 C19 -144.3(6) . . . . ? C19 C20 Li11 Cl1 69.4(6) . . . . ? C21 C20 Li11 Cl1 -161.1(6) . . . . ? C19 C20 Li11 C16 -99.9(5) . . . . ? C21 C20 Li11 C16 29.6(4) . . . . ? C19 C20 Li11 S2 -85.3(10) . . . . ? C21 C20 Li11 S2 44.3(10) . . . . ? C19 C20 Li11 C21 -129.5(7) . . . . ? C19 C20 Li11 C17 -64.0(5) . . . . ? C21 C20 Li11 C17 65.5(4) . . . . ? C19 C20 Li11 C18 -30.1(4) . . . . ? C21 C20 Li11 C18 99.4(5) . . . . ? C19 C20 Li11 S1 177.3(6) . . . . ? C21 C20 Li11 S1 -53.2(5) . . . . ? C21 C20 Li11 C19 129.5(7) . . . . ? C18 C17 Li11 Cl1 -24.8(8) . . . . ? C16 C17 Li11 Cl1 -152.8(8) . . . . ? C22 C17 Li11 Cl1 92.8(9) . . . . ? C18 C17 Li11 C16 128.0(6) . . . . ? C22 C17 Li11 C16 -114.4(7) . . . . ? C18 C17 Li11 S2 -130.2(5) . . . . ? C16 C17 Li11 S2 101.8(4) . . . . ? C22 C17 Li11 S2 -12.6(7) . . . . ? C18 C17 Li11 C21 96.6(5) . . . . ? C16 C17 Li11 C21 -31.4(3) . . . . ? C22 C17 Li11 C21 -145.8(7) . . . . ? C18 C17 Li11 C20 61.5(5) . . . . ? C16 C17 Li11 C20 -66.5(4) . . . . ? C22 C17 Li11 C20 179.1(7) . . . . ? C16 C17 Li11 C18 -128.0(6) . . . . ? C22 C17 Li11 C18 117.6(8) . . . . ? C18 C17 Li11 S1 153.5(7) . . . . ? C16 C17 Li11 S1 25.6(6) . . . . ? C22 C17 Li11 S1 -88.9(8) . . . . ? C18 C17 Li11 C19 27.5(5) . . . . ? C16 C17 Li11 C19 -100.5(5) . . . . ? C22 C17 Li11 C19 145.1(7) . . . . ? C19 C18 Li11 Cl1 -66.6(6) . . . . ? C17 C18 Li11 Cl1 162.1(6) . . . . ? C19 C18 Li11 C16 100.9(5) . . . . ? C17 C18 Li11 C16 -30.4(4) . . . . ? C19 C18 Li11 S2 -177.4(6) . . . . ? C17 C18 Li11 S2 51.2(5) . . . . ? C19 C18 Li11 C21 65.5(5) . . . . ? C17 C18 Li11 C21 -65.8(5) . . . . ? C19 C18 Li11 C20 30.6(4) . . . . ? C17 C18 Li11 C20 -100.7(5) . . . . ? C19 C18 Li11 C17 131.3(7) . . . . ? C19 C18 Li11 S1 86.6(11) . . . . ? C17 C18 Li11 S1 -44.7(10) . . . . ? C17 C18 Li11 C19 -131.3(7) . . . . ? Si1 S1 Li11 Cl1 -131.2(4) . . . . ? Li5 S1 Li11 Cl1 -8.0(6) 8_545 . . . ? Li1 S1 Li11 Cl1 -94.4(6) . . . . ? Li9 S1 Li11 Cl1 -41.5(3) . . . . ? Si1 S1 Li11 C16 63.3(3) . . . . ? Li5 S1 Li11 C16 -173.5(3) 8_545 . . . ? Li1 S1 Li11 C16 100.1(5) . . . . ? Li9 S1 Li11 C16 153.0(5) . . . . ? Si1 S1 Li11 S2 -27.1(2) . . . . ? Li5 S1 Li11 S2 96.1(4) 8_545 . . . ? Li1 S1 Li11 S2 9.7(6) . . . . ? Li9 S1 Li11 S2 62.6(3) . . . . ? Si1 S1 Li11 C21 94.2(3) . . . . ? Li5 S1 Li11 C21 -142.7(4) 8_545 . . . ? Li1 S1 Li11 C21 130.9(4) . . . . ? Li9 S1 Li11 C21 -176.1(5) . . . . ? Si1 S1 Li11 C20 119.0(4) . . . . ? Li5 S1 Li11 C20 -117.9(5) 8_545 . . . ? Li1 S1 Li11 C20 155.7(4) . . . . ? Li9 S1 Li11 C20 -151.3(5) . . . . ? Si1 S1 Li11 C17 50.0(5) . . . . ? Li5 S1 Li11 C17 173.2(4) 8_545 . . . ? Li1 S1 Li11 C17 86.8(7) . . . . ? Li9 S1 Li11 C17 139.7(7) . . . . ? Si1 S1 Li11 C18 75.2(10) . . . . ? Li5 S1 Li11 C18 -161.7(8) 8_545 . . . ? Li1 S1 Li11 C18 111.9(10) . . . . ? Li9 S1 Li11 C18 164.8(11) . . . . ? Si1 S1 Li11 C19 121.0(7) . . . . ? Li5 S1 Li11 C19 -115.9(7) 8_545 . . . ? Li1 S1 Li11 C19 157.7(6) . . . . ? Li9 S1 Li11 C19 -149.4(8) . . . . ? C18 C19 Li11 Cl1 118.2(6) . . . . ? C20 C19 Li11 Cl1 -115.3(6) . . . . ? C23 C19 Li11 Cl1 -0.4(9) . . . . ? C18 C19 Li11 C16 -62.9(5) . . . . ? C20 C19 Li11 C16 63.6(5) . . . . ? C23 C19 Li11 C16 178.5(8) . . . . ? C18 C19 Li11 S2 3.5(8) . . . . ? C20 C19 Li11 S2 129.9(8) . . . . ? C23 C19 Li11 S2 -115.2(9) . . . . ? C18 C19 Li11 C21 -97.3(5) . . . . ? C20 C19 Li11 C21 29.2(4) . . . . ? C23 C19 Li11 C21 144.1(8) . . . . ? C18 C19 Li11 C20 -126.4(7) . . . . ? C23 C19 Li11 C20 114.9(9) . . . . ? C18 C19 Li11 C17 -27.9(4) . . . . ? C20 C19 Li11 C17 98.5(5) . . . . ? C23 C19 Li11 C17 -146.6(8) . . . . ? C20 C19 Li11 C18 126.4(7) . . . . ? C23 C19 Li11 C18 -118.7(10) . . . . ? C18 C19 Li11 S1 -130.1(8) . . . . ? C20 C19 Li11 S1 -3.7(8) . . . . ? C23 C19 Li11 S1 111.2(9) . . . . ? C31 C32 C33 C34 174.0(10) . . . . yes C32 C33 C34 C35 73(2) . . . . yes C31 C32 C33 C36 -172.0(14) . . . . yes C32 C33 C36 C37 179(3) . . . . yes C36 C33 C34 C35 37(3) . . . . ? C34 C33 C36 C37 -31(3) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.346 _refine_diff_density_min -0.303 _refine_diff_density_rms 0.069 _iucr_refine_instructions_details ; TITL S54 I -4 Spirk Ter-SiCl3 + LiSH farblos 95K III CELL 0.71069 15.28700 15.28700 25.66100 90.000 90.000 90.000 ZERR 2 0.00300 0.00300 0.00500 0.000 0.000 0.000 LATT -2 SYMM -X,-Y,Z SYMM Y,-X,-Z SYMM -Y,X,-Z SFAC C SFAC H SFAC CL SFAC LI SFAC O SFAC S SFAC SI UNIT 232 296 4 28 8 16 8 TEMP -178 SIZE .3 .28 .16 ACTA MERG 2 OMIT 1 0 5 OMIT 0 1 5 OMIT 5 0 1 OMIT 6 2 4 OMIT 6 1 3 OMIT 3 0 1 OMIT 0 2 0 OMIT -3 7 0 OMIT 2 1 1 OMIT 3 1 2 OMIT 3 3 10 OMIT 0 6 0 OMIT 0 12 0 OMIT 7 5 2 OMIT 4 0 2 OMIT 8 0 2 OMIT 12 10 12 EQIV $1 -y+1/2, x-1/2, -z+1/2 EQIV $2 -x+1, -y, z EQIV $3 y+1/2, -x+1/2, -z+1/2 L.S. 5 BOND $H FREE LI1 LI1_$1 LI1 LI1_$3 LI1 LI5 LI1 LI5_$1 FREE LI5 LI9_$3 LI5 LI1 LI5 LI1_$3 FREE LI9 LI5_$1 LI9 LI5_$3 LI9 LI11 LI9 LI11_$2 FREE LI1 SI1 LI1 SI1_$1 LI11 SI1 SI1 LI1_$3 LI11 LI9 CONF FMAP 2 PLAN 30 SADI .001 C31 C32 C34 C35 C36 C37 SADI .001 C32 C33 C33 C34 C33 C36 SADI .050 C32 C34 C32 C36 C33 C35 C33 C37 EADP C34 C36 EADP C35 C37 WGHT 0.068500 FVAR 0.25876 0.12358 0.61458 0.04109 0.05559 0.04666 0.10298 FVAR 0.09090 0.08008 0.06059 0.08852 0.04817 SI1 7 0.433972 0.182195 0.314823 11.00000 0.02632 0.02229 = 0.01169 -0.00185 0.00200 -0.00035 S1 6 0.348608 0.090927 0.349889 11.00000 0.03523 0.02678 = 0.01374 -0.00285 0.00418 -0.00506 S2 6 0.557819 0.163697 0.349614 11.00000 0.02750 0.03486 = 0.01456 -0.00286 -0.00067 0.00185 O1 5 0.442614 0.158226 0.253661 11.00000 0.02834 0.02119 = 0.01290 -0.00003 0.00057 0.00162 C1 1 0.394666 0.300647 0.324487 11.00000 0.02190 0.02420 = 0.02341 -0.00309 0.00330 -0.00233 C2 1 0.372893 0.355054 0.281552 11.00000 0.02863 0.02575 = 0.02361 -0.00145 0.00477 -0.00224 C3 1 0.345505 0.441437 0.288898 11.00000 0.04058 0.03117 = 0.02772 0.00387 0.00099 0.00565 AFIX 43 H3 2 0.329402 0.475738 0.259556 11.00000 41.00000 AFIX 0 C4 1 0.341516 0.477452 0.337809 11.00000 0.05819 0.02557 = 0.04126 -0.00253 0.00866 0.00751 AFIX 43 H4 2 0.324792 0.536807 0.342395 11.00000 41.00000 AFIX 0 C5 1 0.362232 0.425935 0.380268 11.00000 0.04699 0.03031 = 0.02276 -0.00929 0.00794 -0.00225 AFIX 43 H5 2 0.358497 0.450377 0.414232 11.00000 41.00000 AFIX 0 C6 1 0.388451 0.339142 0.374714 11.00000 0.02825 0.02762 = 0.02182 -0.00532 0.00951 -0.00867 C7 1 0.375028 0.327647 0.225244 11.00000 0.04494 0.01804 = 0.02067 0.00596 0.00158 0.00499 C8 1 0.451150 0.343224 0.196246 11.00000 0.04973 0.02083 = 0.02045 0.00943 0.00245 0.00445 C9 1 0.450830 0.322764 0.142619 11.00000 0.07251 0.03857 = 0.01940 0.00787 0.01006 0.01737 AFIX 43 H9 2 0.502264 0.332900 0.122738 11.00000 51.00000 AFIX 0 C10 1 0.379164 0.288988 0.118528 11.00000 0.09540 0.02925 = 0.01365 0.00175 -0.01194 0.01349 C11 1 0.304473 0.275115 0.147517 11.00000 0.06579 0.02835 = 0.03679 0.00055 -0.02422 0.01226 AFIX 43 H11 2 0.254261 0.251541 0.130826 11.00000 51.00000 AFIX 0 C12 1 0.300267 0.294801 0.201121 11.00000 0.03965 0.02749 = 0.03431 0.00089 -0.01498 0.00679 C13 1 0.533917 0.376482 0.221287 11.00000 0.04433 0.03456 = 0.04442 0.00176 0.01296 -0.00158 AFIX 137 H131 2 0.531365 0.440372 0.224028 11.00000 71.00000 H132 2 0.584339 0.359634 0.199945 11.00000 71.00000 H133 2 0.539854 0.351061 0.256167 11.00000 71.00000 AFIX 0 C14 1 0.384635 0.262986 0.061368 11.00000 0.15281 0.07173 = 0.01044 -0.00082 -0.01242 0.02832 AFIX 137 H141 2 0.337597 0.221624 0.053239 11.00000 81.00000 H142 2 0.441351 0.235388 0.054541 11.00000 81.00000 H143 2 0.378480 0.315205 0.039520 11.00000 81.00000 AFIX 0 C15 1 0.220082 0.276598 0.231296 11.00000 0.04585 0.04159 = 0.05468 -0.00011 -0.00878 -0.00864 AFIX 137 H151 2 0.232476 0.231976 0.257703 11.00000 91.00000 H152 2 0.174239 0.255363 0.207787 11.00000 91.00000 H153 2 0.200302 0.330371 0.248427 11.00000 91.00000 AFIX 0 C16 1 0.406201 0.291960 0.424078 11.00000 0.02681 0.03161 = 0.01984 -0.00752 0.00609 -0.00015 C17 1 0.490012 0.298371 0.447929 11.00000 0.03475 0.03193 = 0.02999 -0.01124 -0.00041 -0.00444 C18 1 0.504692 0.254241 0.494694 11.00000 0.05466 0.05472 = 0.01863 -0.01049 -0.00608 0.00574 AFIX 43 H18 2 0.560995 0.257521 0.510242 11.00000 61.00000 AFIX 0 C19 1 0.440415 0.205971 0.519220 11.00000 0.06517 0.03915 = 0.02108 -0.00877 -0.00310 -0.00426 C20 1 0.357441 0.204341 0.496851 11.00000 0.05378 0.04170 = 0.02012 -0.00472 0.00750 -0.00662 AFIX 43 H20 2 0.311778 0.173136 0.513733 11.00000 61.00000 AFIX 0 C21 1 0.339993 0.247841 0.449917 11.00000 0.04139 0.03564 = 0.01655 -0.01042 0.00893 -0.00408 C22 1 0.559726 0.354250 0.424811 11.00000 0.03849 0.04845 = 0.03337 -0.00897 0.00130 -0.00975 AFIX 137 H221 2 0.543372 0.415960 0.428290 11.00000 101.00000 H222 2 0.566652 0.339760 0.387839 11.00000 101.00000 H223 2 0.615036 0.343806 0.443090 11.00000 101.00000 AFIX 0 C23 1 0.457449 0.156484 0.568821 11.00000 0.11995 0.06199 = 0.02331 -0.00427 -0.01524 0.00217 AFIX 137 H231 2 0.459831 0.093670 0.561326 11.00000 111.00000 H232 2 0.410270 0.168129 0.593730 11.00000 111.00000 H233 2 0.513348 0.175396 0.583741 11.00000 111.00000 AFIX 0 C24 1 0.248555 0.246280 0.428326 11.00000 0.04239 0.04562 = 0.03169 -0.00843 0.01676 -0.00819 AFIX 137 H241 2 0.218745 0.301058 0.437171 11.00000 121.00000 H242 2 0.216392 0.196919 0.443380 11.00000 121.00000 H243 2 0.250941 0.239848 0.390355 11.00000 121.00000 AFIX 0 CL1 3 10.500000 10.000000 0.459217 10.50000 0.06377 0.03963 = 0.01907 0.00000 0.00000 0.00569 LI1 4 0.360591 0.065207 0.249644 11.00000 0.04462 0.01984 = 0.01914 -0.00256 0.00148 -0.00455 LI5 4 0.436207 0.177341 0.182346 11.00000 0.03439 0.03510 = 0.01067 0.00470 -0.00461 -0.00163 LI9 4 10.500000 10.000000 0.364761 10.50000 0.03644 0.04145 = 0.00816 0.00000 0.00000 0.00133 LI11 4 0.457033 0.135309 0.425601 11.00000 0.06020 0.03962 = 0.01652 -0.00405 -0.00166 -0.00656 C31 1 1.012846 0.131476 0.438529 11.00000 0.06277 0.10457 = 0.11571 -0.01515 -0.02894 -0.01082 AFIX 33 H311 2 0.985080 0.088729 0.415369 11.00000 -1.20000 H312 2 0.987007 0.127098 0.473383 11.00000 -1.20000 H313 2 1.075733 0.119524 0.440593 11.00000 -1.20000 AFIX 0 C32 1 0.998727 0.221334 0.417604 11.00000 0.05269 0.10137 = 0.08705 -0.03919 -0.01401 -0.00279 AFIX 23 H321 2 1.033379 0.263222 0.438570 11.00000 21.00000 H322 2 0.936229 0.236869 0.421671 11.00000 21.00000 AFIX 0 C33 1 1.023871 0.231139 0.360877 11.00000 0.05242 0.09690 = 0.09277 -0.02808 -0.00466 -0.01049 AFIX 23 H331 2 0.994445 0.183221 0.341740 11.00000 21.00000 H332 2 1.087495 0.219670 0.358613 11.00000 21.00000 AFIX 0 PART 1 C34 1 1.006764 0.314319 0.330590 31.00000 0.09255 0.11756 = 0.06586 -0.01207 -0.05092 -0.05486 AFIX 23 H341 2 1.014929 0.303571 0.292857 31.00000 21.00000 H342 2 0.945811 0.333960 0.336332 31.00000 21.00000 AFIX 0 C35 1 1.069021 0.382937 0.348695 31.00000 0.10747 0.06709 = 0.09389 -0.01356 -0.00705 -0.00548 AFIX 33 H351 2 1.057213 0.437767 0.330199 31.00000 -1.20000 H352 2 1.129111 0.364099 0.341546 31.00000 -1.20000 H353 2 1.061670 0.392058 0.386242 31.00000 -1.20000 AFIX 0 PART 2 C36 1 1.015737 0.328862 0.352849 -31.00000 0.09255 0.11756 = 0.06586 -0.01207 -0.05092 -0.05486 AFIX 23 H361 2 0.954678 0.344582 0.361656 -31.00000 21.00000 H362 2 1.053350 0.356912 0.379440 -31.00000 21.00000 AFIX 0 C37 1 1.035976 0.372385 0.302288 -31.00000 0.10747 0.06709 = 0.09389 -0.01356 -0.00705 -0.00548 AFIX 33 H371 2 1.025654 0.435431 0.305457 -31.00000 -1.20000 H372 2 0.998207 0.348345 0.274954 -31.00000 -1.20000 H373 2 1.097372 0.361994 0.293210 -31.00000 -1.20000 HKLF 4 END ; data_S53 _database_code_depnum_ccdc_archive 'CCDC 883192' _audit_creation_method 'manual edited SHELXL-97 .cif file' _chemical_compound_source 'synthetical product' _chemical_name_systematic ; tetradecalithium-tetrakis[2,6-dimesitylphenyl-disulfido-silanolate] dichloride-5-benzene ; _chemical_melting_point ? _chemical_formula_moiety 'C96 H100 Cl2 Li14 O4 S8 Si4, 5(C6 H6)' _chemical_formula_sum 'C126 H130 Cl2 Li14 O4 S8 Si4' _chemical_formula_weight 2245.20 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.445(2) _cell_length_b 16.804(3) _cell_length_c 27.691(3) _cell_angle_alpha 102.661(13) _cell_angle_beta 90.088(12) _cell_angle_gamma 110.203(13) _cell_volume 6132.7(17) _cell_formula_units_Z 2 _cell_measurement_temperature 95(2) _cell_measurement_reflns_used 71 _cell_measurement_theta_min 14.61 _cell_measurement_theta_max 19.76 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.32 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.216 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2356 _exptl_absorpt_coefficient_mu 0.279 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.851 _exptl_absorpt_correction_T_max 0.914 _exptl_absorpt_process_details 'Parkin, S., Moezzi, B. and Hope H. (1995) J. Appl. Cryst. 28, 53-56' _exptl_special_details ; ? ; _diffrn_ambient_temperature 95(2) _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type Stoe _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 3.32 _diffrn_reflns_number 25420 _diffrn_reflns_av_R_equivalents 0.0335 _diffrn_reflns_av_sigmaI/netI 0.0620 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 26.00 _reflns_number_total 24099 _reflns_number_gt 19046 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'local software' _computing_cell_refinement 'local software' _computing_data_reduction 'local software' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP (Johnson, 1965)' _computing_publication_material 'SHELXL-97 (Sheldrick, 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. Two of the five benzene molecules are disordered over two orientations and were refined with site occupation factors of 0.748(4) and 0.252(4) for one, and of 0.522(4) and 0.478(4) for the other molecule, respectively. The C atoms of the disordered benzene rings were fitted to a regular hexagon with C-C distances of 1.39 \%A (AFIX 66 of SHELXL-97) and the same anisotropic displacement parameters are used for all the C atoms of same benzene molecule. The other non-hydrogen atoms were refined with anisotropic displacement parameters without any constraints. Due to the disorder in these two benzene molecules the mesityl groups in their vicinity - especially the methyl group C73 in para position - show much larger displacement parameters than the others. The H atoms of the phenyl rings and benzene molecules were put at the external bisector of the C-C-C angle at a C-H distance of 0.95 \%A and common isotropic displacement parameters were refined for the H atoms of the same phenyl group or ordered benzene molecule, respectively. (AFIX 43 of SHELXL-97). The H atoms of the disordered benzene molecules were included at calculated positions with their isotropic displacement parameters fixed to 1.2 times U~eq~ of the C atom they are bonded to. The H atoms of the methyl groups of the terphenyl ring were refined with common isotropic displacement parameters for the H atoms of the same group and idealized geometry with tetrahedral angles, enabling rotation around the X-C bond, and C-H distances of 0.98 \%A (AFIX 137 of SHELXL-97). ; _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^)+(0.0411P)^2^+4.5511P] 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 refU _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 24099 _refine_ls_number_parameters 1416 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0655 _refine_ls_R_factor_gt 0.0476 _refine_ls_wR_factor_ref 0.1209 _refine_ls_wR_factor_gt 0.1098 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.016 _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 0.88722(5) 0.82120(4) 0.69557(2) 0.01624(13) Uani 1 1 d . . . S11 S 0.73110(4) 0.78208(4) 0.69029(2) 0.02045(13) Uani 1 1 d . . . S12 S 0.93375(4) 0.83454(4) 0.77035(2) 0.02131(13) Uani 1 1 d . . . O1 O 0.93170(11) 0.91620(10) 0.68292(6) 0.0167(3) Uani 1 1 d . . . C1 C 0.93023(17) 0.73636(15) 0.65266(9) 0.0187(5) Uani 1 1 d . . . C2 C 0.99853(17) 0.75899(15) 0.61674(9) 0.0191(5) Uani 1 1 d . . . C3 C 1.03335(18) 0.69818(16) 0.58761(9) 0.0232(5) Uani 1 1 d . . . H3 H 1.0794 0.7157 0.5641 0.024(4) Uiso 1 1 calc R . . C4 C 1.00226(19) 0.61301(17) 0.59223(10) 0.0278(6) Uani 1 1 d . . . H4 H 1.0270 0.5722 0.5725 0.024(4) Uiso 1 1 calc R . . C5 C 0.93439(19) 0.58829(16) 0.62618(10) 0.0264(6) Uani 1 1 d . . . H5 H 0.9119 0.5296 0.6293 0.024(4) Uiso 1 1 calc R . . C6 C 0.89812(17) 0.64772(15) 0.65602(9) 0.0207(5) Uani 1 1 d . . . C7 C 1.04026(17) 0.84821(15) 0.60619(8) 0.0191(5) Uani 1 1 d . . . C8 C 1.13430(18) 0.90569(16) 0.62753(9) 0.0222(5) Uani 1 1 d . . . C9 C 1.17407(18) 0.98595(16) 0.61480(9) 0.0247(5) Uani 1 1 d . . . H9 H 1.2378 1.0248 0.6293 0.023(5) Uiso 1 1 calc R . . C10 C 1.12351(19) 1.01099(16) 0.58158(9) 0.0260(6) Uani 1 1 d . . . C11 C 1.03064(19) 0.95309(16) 0.56069(9) 0.0249(5) Uani 1 1 d . . . H11 H 0.9951 0.9692 0.5380 0.023(5) Uiso 1 1 calc R . . C12 C 0.98792(18) 0.87165(16) 0.57210(9) 0.0212(5) Uani 1 1 d . . . C13 C 1.1906(2) 0.88343(18) 0.66497(10) 0.0315(6) Uani 1 1 d . . . H131 H 1.2220 0.8433 0.6478 0.052(6) Uiso 1 1 calc R . . H132 H 1.1449 0.8557 0.6876 0.052(6) Uiso 1 1 calc R . . H133 H 1.2415 0.9368 0.6840 0.052(6) Uiso 1 1 calc R . . C14 C 1.1676(2) 1.09878(18) 0.56935(11) 0.0365(7) Uani 1 1 d . . . H141 H 1.2059 1.0939 0.5404 0.077(7) Uiso 1 1 calc R . . H142 H 1.2110 1.1406 0.5978 0.077(7) Uiso 1 1 calc R . . H143 H 1.1144 1.1190 0.5619 0.077(7) Uiso 1 1 calc R . . C15 C 0.88657(19) 0.81186(18) 0.54928(10) 0.0289(6) Uani 1 1 d . . . H151 H 0.8559 0.8435 0.5327 0.059(6) Uiso 1 1 calc R . . H152 H 0.8457 0.7910 0.5753 0.059(6) Uiso 1 1 calc R . . H153 H 0.8920 0.7620 0.5250 0.059(6) Uiso 1 1 calc R . . C16 C 0.82372(18) 0.60908(15) 0.69036(9) 0.0215(5) Uani 1 1 d . . . C17 C 0.85565(18) 0.60195(15) 0.73704(10) 0.0236(5) Uani 1 1 d . . . C18 C 0.78494(19) 0.56079(17) 0.76654(10) 0.0282(6) Uani 1 1 d . . . H18 H 0.8065 0.5575 0.7982 0.025(5) Uiso 1 1 calc R . . C19 C 0.6846(2) 0.52459(17) 0.75149(11) 0.0305(6) Uani 1 1 d . . . C20 C 0.65510(19) 0.52926(16) 0.70427(10) 0.0290(6) Uani 1 1 d . . . H20 H 0.5868 0.5043 0.6930 0.025(5) Uiso 1 1 calc R . . C21 C 0.72252(18) 0.56932(15) 0.67329(10) 0.0242(5) Uani 1 1 d . . . C22 C 0.96360(18) 0.63579(17) 0.75455(10) 0.0289(6) Uani 1 1 d . . . H221 H 0.9709 0.6450 0.7908 0.051(5) Uiso 1 1 calc R . . H222 H 0.9968 0.6912 0.7452 0.051(5) Uiso 1 1 calc R . . H223 H 0.9935 0.5933 0.7391 0.051(5) Uiso 1 1 calc R . . C23 C 0.6105(2) 0.4828(2) 0.78510(13) 0.0456(8) Uani 1 1 d . . . H231 H 0.6324 0.4416 0.7978 0.113(10) Uiso 1 1 calc R . . H232 H 0.5457 0.4517 0.7664 0.113(10) Uiso 1 1 calc R . . H233 H 0.6054 0.5280 0.8130 0.113(10) Uiso 1 1 calc R . . C24 C 0.6865(2) 0.56841(17) 0.62188(10) 0.0307(6) Uani 1 1 d . . . H241 H 0.7096 0.5297 0.5971 0.051(5) Uiso 1 1 calc R . . H242 H 0.7125 0.6276 0.6165 0.051(5) Uiso 1 1 calc R . . H243 H 0.6140 0.5473 0.6187 0.051(5) Uiso 1 1 calc R . . Si2 Si 0.75450(4) 1.06265(4) 0.65905(2) 0.01559(13) Uani 1 1 d . . . S21 S 0.86618(4) 1.04391(4) 0.61327(2) 0.02160(13) Uani 1 1 d . . . S22 S 0.81858(4) 1.18445(4) 0.71109(2) 0.01936(12) Uani 1 1 d . . . O2 O 0.72413(11) 0.98728(10) 0.68981(6) 0.0165(3) Uani 1 1 d . . . C26 C 0.63976(17) 1.06403(15) 0.62359(8) 0.0173(5) Uani 1 1 d . . . C27 C 0.54366(17) 1.00266(15) 0.62412(9) 0.0208(5) Uani 1 1 d . . . C28 C 0.46048(18) 1.01023(17) 0.60206(10) 0.0278(6) Uani 1 1 d . . . H28 H 0.3968 0.9686 0.6032 0.031(4) Uiso 1 1 calc R . . C29 C 0.46901(19) 1.07678(18) 0.57872(10) 0.0308(6) Uani 1 1 d . . . H29 H 0.4120 1.0818 0.5645 0.031(4) Uiso 1 1 calc R . . C30 C 0.56211(19) 1.13592(17) 0.57645(10) 0.0273(6) Uani 1 1 d . . . H30 H 0.5691 1.1813 0.5599 0.031(4) Uiso 1 1 calc R . . C31 C 0.64646(17) 1.13010(15) 0.59814(9) 0.0202(5) Uani 1 1 d . . . C32 C 0.52182(16) 0.92381(15) 0.64534(9) 0.0207(5) Uani 1 1 d . . . C33 C 0.53824(17) 0.84964(16) 0.61771(10) 0.0247(5) Uani 1 1 d . . . C34 C 0.51557(18) 0.77621(16) 0.63738(10) 0.0276(6) Uani 1 1 d . . . H34 H 0.5269 0.7262 0.6189 0.030(5) Uiso 1 1 calc R . . C35 C 0.47681(18) 0.77363(16) 0.68326(10) 0.0274(6) Uani 1 1 d . . . C36 C 0.45849(17) 0.84703(17) 0.70943(10) 0.0263(6) Uani 1 1 d . . . H36 H 0.4304 0.8459 0.7404 0.030(5) Uiso 1 1 calc R . . C37 C 0.48060(17) 0.92229(16) 0.69113(10) 0.0232(5) Uani 1 1 d . . . C38 C 0.5816(2) 0.84935(18) 0.56817(10) 0.0326(6) Uani 1 1 d . . . H381 H 0.5796 0.7904 0.5526 0.051(5) Uiso 1 1 calc R . . H382 H 0.6503 0.8899 0.5731 0.051(5) Uiso 1 1 calc R . . H383 H 0.5429 0.8676 0.5466 0.051(5) Uiso 1 1 calc R . . C39 C 0.4592(2) 0.69553(18) 0.70580(12) 0.0380(7) Uani 1 1 d . . . H391 H 0.4942 0.7149 0.7390 0.073(7) Uiso 1 1 calc R . . H392 H 0.4839 0.6536 0.6847 0.073(7) Uiso 1 1 calc R . . H393 H 0.3881 0.6677 0.7083 0.073(7) Uiso 1 1 calc R . . C40 C 0.46647(19) 1.00210(17) 0.72252(10) 0.0298(6) Uani 1 1 d . . . H401 H 0.4120 1.0125 0.7070 0.058(6) Uiso 1 1 calc R . . H402 H 0.5274 1.0528 0.7252 0.058(6) Uiso 1 1 calc R . . H403 H 0.4508 0.9929 0.7558 0.058(6) Uiso 1 1 calc R . . C41 C 0.74362(17) 1.19401(15) 0.58971(9) 0.0201(5) Uani 1 1 d . . . C42 C 0.79378(18) 1.16817(16) 0.54902(9) 0.0226(5) Uani 1 1 d . . . C43 C 0.88527(19) 1.22595(17) 0.54117(10) 0.0279(6) Uani 1 1 d . . . H43 H 0.9197 1.2080 0.5142 0.026(5) Uiso 1 1 calc R . . C44 C 0.9273(2) 1.30876(17) 0.57167(10) 0.0301(6) Uani 1 1 d . . . C45 C 0.8747(2) 1.33463(16) 0.61045(10) 0.0293(6) Uani 1 1 d . . . H45 H 0.9026 1.3915 0.6314 0.026(5) Uiso 1 1 calc R . . C46 C 0.78206(19) 1.27949(16) 0.61938(9) 0.0243(5) Uani 1 1 d . . . C47 C 0.7483(2) 1.08091(17) 0.51338(9) 0.0297(6) Uani 1 1 d . . . H471 H 0.7895 1.0770 0.4855 0.061(6) Uiso 1 1 calc R . . H472 H 0.6818 1.0741 0.5009 0.061(6) Uiso 1 1 calc R . . H473 H 0.7438 1.0346 0.5305 0.061(6) Uiso 1 1 calc R . . C48 C 1.0269(2) 1.3705(2) 0.56268(12) 0.0443(8) Uani 1 1 d . . . H481 H 1.0755 1.3415 0.5608 0.121(11) Uiso 1 1 calc R . . H482 H 1.0484 1.4227 0.5901 0.121(11) Uiso 1 1 calc R . . H483 H 1.0212 1.3873 0.5314 0.121(11) Uiso 1 1 calc R . . C49 C 0.7250(2) 1.31245(18) 0.65943(10) 0.0326(6) Uani 1 1 d . . . H491 H 0.6719 1.3250 0.6443 0.068(7) Uiso 1 1 calc R . . H492 H 0.7696 1.3658 0.6818 0.068(7) Uiso 1 1 calc R . . H493 H 0.6963 1.2680 0.6783 0.068(7) Uiso 1 1 calc R . . Si3 Si 0.75049(5) 1.04659(4) 0.85058(2) 0.01745(13) Uani 1 1 d . . . S31 S 0.64350(4) 0.94079(4) 0.80076(2) 0.02089(13) Uani 1 1 d . . . S32 S 0.84276(5) 0.99480(4) 0.88271(2) 0.02509(14) Uani 1 1 d . . . O3 O 0.81741(11) 1.11235(10) 0.81885(6) 0.0175(3) Uani 1 1 d . . . C51 C 0.68635(17) 1.10463(15) 0.89933(8) 0.0194(5) Uani 1 1 d . . . C52 C 0.70124(18) 1.19428(16) 0.90556(9) 0.0226(5) Uani 1 1 d . . . C53 C 0.6510(2) 1.23473(18) 0.93976(10) 0.0358(7) Uani 1 1 d . . . H53 H 0.6625 1.2950 0.9432 0.038(5) Uiso 1 1 calc R . . C54 C 0.5852(2) 1.1893(2) 0.96854(11) 0.0432(8) Uani 1 1 d . . . H54 H 0.5510 1.2176 0.9914 0.038(5) Uiso 1 1 calc R . . C55 C 0.5695(2) 1.10179(18) 0.96378(10) 0.0325(6) Uani 1 1 d . . . H55 H 0.5242 1.0700 0.9836 0.038(5) Uiso 1 1 calc R . . C56 C 0.61925(18) 1.05982(16) 0.93028(9) 0.0219(5) Uani 1 1 d . . . C57 C 0.76980(18) 1.25481(15) 0.87798(9) 0.0218(5) Uani 1 1 d . . . C58 C 0.87038(19) 1.29766(16) 0.89550(9) 0.0248(5) Uani 1 1 d . . . C59 C 0.9310(2) 1.35838(16) 0.87146(10) 0.0292(6) Uani 1 1 d . . . H59 H 0.9988 1.3870 0.8832 0.028(5) Uiso 1 1 calc R . . C60 C 0.8957(2) 1.37871(16) 0.83070(10) 0.0307(6) Uani 1 1 d . . . C61 C 0.7966(2) 1.33669(16) 0.81413(10) 0.0271(6) Uani 1 1 d . . . H61 H 0.7712 1.3502 0.7865 0.028(5) Uiso 1 1 calc R . . C62 C 0.73273(18) 1.27471(16) 0.83705(9) 0.0228(5) Uani 1 1 d . . . C63 C 0.9125(2) 1.27585(19) 0.93865(10) 0.0352(7) Uani 1 1 d . . . H631 H 0.9832 1.3109 0.9454 0.058(6) Uiso 1 1 calc R . . H632 H 0.9037 1.2138 0.9305 0.058(6) Uiso 1 1 calc R . . H633 H 0.8780 1.2887 0.9681 0.058(6) Uiso 1 1 calc R . . C64 C 0.9657(2) 1.44111(19) 0.80365(13) 0.0460(8) Uani 1 1 d . . . H641 H 0.9293 1.4450 0.7749 0.092(8) Uiso 1 1 calc R . . H642 H 1.0190 1.4197 0.7924 0.092(8) Uiso 1 1 calc R . . H643 H 0.9941 1.4990 0.8262 0.092(8) Uiso 1 1 calc R . . C65 C 0.6267(2) 1.22749(19) 0.81562(10) 0.0338(6) Uani 1 1 d . . . H651 H 0.5835 1.2524 0.8360 0.085(8) Uiso 1 1 calc R . . H652 H 0.6074 1.1655 0.8154 0.085(8) Uiso 1 1 calc R . . H653 H 0.6204 1.2340 0.7816 0.085(8) Uiso 1 1 calc R . . C66 C 0.59832(18) 0.96588(17) 0.93004(9) 0.0235(5) Uani 1 1 d . . . C67 C 0.5156(2) 0.90023(18) 0.90194(10) 0.0324(6) Uani 1 1 d . . . C68 C 0.4987(3) 0.8131(2) 0.90226(13) 0.0547(10) Uani 1 1 d . . . H68 H 0.4437 0.7686 0.8823 0.058(7) Uiso 1 1 calc R . . C69 C 0.5594(4) 0.7896(3) 0.93071(17) 0.0679(13) Uani 1 1 d . . . C70 C 0.6366(3) 0.8558(3) 0.96017(14) 0.0604(12) Uani 1 1 d . . . H70 H 0.6778 0.8408 0.9806 0.058(7) Uiso 1 1 calc R . . C71 C 0.6575(2) 0.9440(2) 0.96156(10) 0.0353(7) Uani 1 1 d . . . C72 C 0.4440(2) 0.9221(2) 0.87225(11) 0.0442(8) Uani 1 1 d . . . H721 H 0.3985 0.9406 0.8943 0.063(6) Uiso 1 1 calc R . . H722 H 0.4063 0.8706 0.8464 0.063(6) Uiso 1 1 calc R . . H723 H 0.4808 0.9695 0.8567 0.063(6) Uiso 1 1 calc R . . C73 C 0.5397(5) 0.6942(3) 0.9292(2) 0.124(3) Uani 1 1 d . . . H731 H 0.4684 0.6633 0.9287 0.151(14) Uiso 1 1 calc R . . H732 H 0.5735 0.6898 0.9586 0.151(14) Uiso 1 1 calc R . . H733 H 0.5647 0.6682 0.8992 0.151(14) Uiso 1 1 calc R . . C74 C 0.7389(2) 1.0138(3) 0.99679(11) 0.0533(10) Uani 1 1 d . . . H741 H 0.7101 1.0456 1.0227 0.097(9) Uiso 1 1 calc R . . H742 H 0.7816 1.0543 0.9786 0.097(9) Uiso 1 1 calc R . . H743 H 0.7781 0.9870 1.0121 0.097(9) Uiso 1 1 calc R . . Si4 Si 1.11733(5) 1.14478(4) 0.79380(2) 0.01812(14) Uani 1 1 d . . . S41 S 1.13030(4) 1.11102(4) 0.71633(2) 0.02047(13) Uani 1 1 d . . . S42 S 1.06095(4) 1.24738(4) 0.80635(2) 0.02198(13) Uani 1 1 d . . . O4 O 1.03716(11) 1.06047(10) 0.80792(6) 0.0194(3) Uani 1 1 d . . . C76 C 1.24122(17) 1.18371(16) 0.83335(9) 0.0222(5) Uani 1 1 d . . . C77 C 1.25391(18) 1.14330(18) 0.87189(9) 0.0270(6) Uani 1 1 d . . . C78 C 1.3411(2) 1.1782(2) 0.90350(10) 0.0366(7) Uani 1 1 d . . . H78 H 1.3481 1.1501 0.9288 0.041(5) Uiso 1 1 calc R . . C79 C 1.4169(2) 1.2520(2) 0.89888(11) 0.0412(7) Uani 1 1 d . . . H79 H 1.4747 1.2755 0.9213 0.041(5) Uiso 1 1 calc R . . C80 C 1.40800(19) 1.29162(19) 0.86120(10) 0.0342(6) Uani 1 1 d . . . H80 H 1.4603 1.3424 0.8575 0.041(5) Uiso 1 1 calc R . . C81 C 1.32238(18) 1.25743(17) 0.82835(9) 0.0252(5) Uani 1 1 d . . . C82 C 1.18033(19) 1.06188(19) 0.88175(9) 0.0281(6) Uani 1 1 d . . . C83 C 1.1152(2) 1.0664(2) 0.91932(10) 0.0340(7) Uani 1 1 d . . . C84 C 1.0514(2) 0.9894(2) 0.92913(11) 0.0416(8) Uani 1 1 d . . . H84 H 1.0078 0.9925 0.9545 0.050(7) Uiso 1 1 calc R . . C85 C 1.0490(2) 0.9082(2) 0.90329(11) 0.0412(8) Uani 1 1 d . . . C86 C 1.1147(2) 0.9048(2) 0.86682(11) 0.0373(7) Uani 1 1 d . . . H86 H 1.1147 0.8496 0.8491 0.050(7) Uiso 1 1 calc R . . C87 C 1.1805(2) 0.98044(19) 0.85566(10) 0.0303(6) Uani 1 1 d . . . C88 C 1.1113(2) 1.1529(2) 0.94685(11) 0.0466(8) Uani 1 1 d . . . H881 H 1.0512 1.1433 0.9646 0.083(8) Uiso 1 1 calc R . . H882 H 1.1107 1.1884 0.9232 0.083(8) Uiso 1 1 calc R . . H883 H 1.1696 1.1834 0.9707 0.083(8) Uiso 1 1 calc R . . C89 C 0.9745(3) 0.8262(3) 0.91326(15) 0.0634(11) Uani 1 1 d . . . H891 H 0.9992 0.8127 0.9423 0.078(8) Uiso 1 1 calc R . . H892 H 0.9643 0.7777 0.8843 0.078(8) Uiso 1 1 calc R . . H893 H 0.9116 0.8349 0.9197 0.078(8) Uiso 1 1 calc R . . C90 C 1.2469(2) 0.9738(2) 0.81425(11) 0.0363(7) Uani 1 1 d . . . H901 H 1.2418 0.9129 0.8024 0.069(7) Uiso 1 1 calc R . . H902 H 1.3155 1.0100 0.8265 0.069(7) Uiso 1 1 calc R . . H903 H 1.2264 0.9941 0.7869 0.069(7) Uiso 1 1 calc R . . C91 C 1.32762(17) 1.30467(16) 0.78742(10) 0.0247(5) Uani 1 1 d . . . C92 C 1.31168(18) 1.38477(16) 0.79638(11) 0.0286(6) Uani 1 1 d . . . C93 C 1.32074(19) 1.42784(17) 0.75823(12) 0.0344(7) Uani 1 1 d . . . H93 H 1.3096 1.4815 0.7644 0.035(6) Uiso 1 1 calc R . . C94 C 1.34558(19) 1.39544(17) 0.71136(11) 0.0318(6) Uani 1 1 d . . . C95 C 1.36606(18) 1.31867(17) 0.70398(10) 0.0286(6) Uani 1 1 d . . . H95 H 1.3853 1.2965 0.6726 0.035(6) Uiso 1 1 calc R . . C96 C 1.35915(17) 1.27332(16) 0.74125(10) 0.0246(5) Uani 1 1 d . . . C97 C 1.2877(2) 1.42488(19) 0.84697(11) 0.0398(7) Uani 1 1 d . . . H971 H 1.3482 1.4519 0.8695 0.061(6) Uiso 1 1 calc R . . H972 H 1.2393 1.3794 0.8602 0.061(6) Uiso 1 1 calc R . . H973 H 1.2599 1.4693 0.8440 0.061(6) Uiso 1 1 calc R . . C98 C 1.3492(2) 1.44108(19) 0.66967(13) 0.0436(8) Uani 1 1 d . . . H981 H 1.4004 1.4326 0.6481 0.077(7) Uiso 1 1 calc R . . H982 H 1.3649 1.5036 0.6836 0.077(7) Uiso 1 1 calc R . . H983 H 1.2848 1.4167 0.6503 0.077(7) Uiso 1 1 calc R . . C99 C 1.38805(19) 1.19322(17) 0.73202(10) 0.0275(6) Uani 1 1 d . . . H991 H 1.4104 1.1831 0.6986 0.051(5) Uiso 1 1 calc R . . H992 H 1.3307 1.1425 0.7349 0.051(5) Uiso 1 1 calc R . . H993 H 1.4417 1.2022 0.7566 0.051(5) Uiso 1 1 calc R . . Li1 Li 0.8098(3) 0.9269(3) 0.66368(16) 0.0242(9) Uani 1 1 d . . . Li2 Li 0.7488(3) 1.0570(3) 0.75515(15) 0.0251(9) Uani 1 1 d . . . Li3 Li 0.9434(3) 1.1097(3) 0.83509(16) 0.0249(9) Uani 1 1 d . . . Li4 Li 1.0110(3) 0.9793(3) 0.74389(15) 0.0243(9) Uani 1 1 d . . . Li5 Li 1.0006(3) 0.9996(3) 0.64964(15) 0.0248(9) Uani 1 1 d . . . Li6 Li 0.6412(3) 0.8901(3) 0.70797(16) 0.0231(9) Uani 1 1 d . . . Li7 Li 0.8734(3) 1.2189(3) 0.80240(15) 0.0237(9) Uani 1 1 d . . . Li8 Li 0.9886(3) 0.9703(3) 0.83970(16) 0.0259(9) Uani 1 1 d . . . Li9 Li 0.7723(3) 0.8644(3) 0.78896(17) 0.0305(10) Uani 1 1 d . . . Li10 Li 0.9899(3) 1.1803(3) 0.71540(18) 0.0335(10) Uani 1 1 d . . . Li11 Li 0.7555(4) 0.6992(3) 0.75188(19) 0.0358(11) Uani 1 1 d . . . Li12 Li 0.9135(3) 1.2056(3) 0.63196(17) 0.0309(10) Uani 1 1 d . . . Li13 Li 0.6745(4) 0.8716(3) 0.87023(18) 0.0359(11) Uani 1 1 d . . . Li14 Li 1.1813(4) 1.2725(3) 0.7289(2) 0.0381(12) Uani 1 1 d . . . Cl1 Cl 0.68862(6) 0.74041(4) 0.82553(3) 0.03706(17) Uani 1 1 d . . . Cl2 Cl 1.07847(5) 1.28562(4) 0.66789(3) 0.03493(16) Uani 1 1 d . . . C111 C 0.1964(2) 0.6091(2) 0.78163(12) 0.0404(7) Uani 1 1 d . . . H111 H 0.1979 0.5892 0.8111 0.044(4) Uiso 1 1 calc R . . C112 C 0.1693(2) 0.54980(19) 0.73602(13) 0.0399(7) Uani 1 1 d . . . H112 H 0.1522 0.4893 0.7342 0.044(4) Uiso 1 1 calc R . . C113 C 0.1671(2) 0.5787(2) 0.69340(12) 0.0383(7) Uani 1 1 d . . . H113 H 0.1489 0.5381 0.6621 0.044(4) Uiso 1 1 calc R . . C114 C 0.1914(2) 0.6668(2) 0.69605(11) 0.0356(7) Uani 1 1 d . . . H114 H 0.1896 0.6866 0.6666 0.044(4) Uiso 1 1 calc R . . C115 C 0.2180(2) 0.72562(19) 0.74116(11) 0.0348(6) Uani 1 1 d . . . H115 H 0.2343 0.7860 0.7429 0.044(4) Uiso 1 1 calc R . . C116 C 0.2212(2) 0.6974(2) 0.78421(12) 0.0368(7) Uani 1 1 d . . . H116 H 0.2404 0.7383 0.8154 0.044(4) Uiso 1 1 calc R . . C211 C 0.2069(2) 0.51229(19) 0.50575(10) 0.0335(6) Uani 1 1 d . . . H211 H 0.1772 0.4544 0.4863 0.052(4) Uiso 1 1 calc R . . C212 C 0.2508(2) 0.5273(2) 0.55303(11) 0.0353(7) Uani 1 1 d . . . H212 H 0.2511 0.4795 0.5660 0.052(4) Uiso 1 1 calc R . . C213 C 0.2943(2) 0.6115(2) 0.58135(11) 0.0380(7) Uani 1 1 d . . . H213 H 0.3241 0.6215 0.6138 0.052(4) Uiso 1 1 calc R . . C214 C 0.2943(2) 0.6811(2) 0.56239(12) 0.0412(7) Uani 1 1 d . . . H214 H 0.3244 0.7391 0.5817 0.052(4) Uiso 1 1 calc R . . C215 C 0.2501(2) 0.6661(2) 0.51499(12) 0.0403(7) Uani 1 1 d . . . H215 H 0.2499 0.7138 0.5019 0.052(4) Uiso 1 1 calc R . . C216 C 0.2065(2) 0.5817(2) 0.48713(11) 0.0368(7) Uani 1 1 d . . . H216 H 0.1761 0.5715 0.4548 0.052(4) Uiso 1 1 calc R . . C311 C 0.4383(2) 0.38901(18) 0.49197(12) 0.0389(7) Uani 1 1 d . . . H311 H 0.4445 0.4226 0.4679 0.054(4) Uiso 1 1 calc R . . C312 C 0.3461(2) 0.34536(19) 0.50508(14) 0.0479(9) Uani 1 1 d . . . H312 H 0.2889 0.3490 0.4902 0.054(4) Uiso 1 1 calc R . . C313 C 0.3368(2) 0.2965(2) 0.53972(14) 0.0502(9) Uani 1 1 d . . . H313 H 0.2731 0.2665 0.5489 0.054(4) Uiso 1 1 calc R . . C314 C 0.4206(3) 0.2909(2) 0.56137(12) 0.0456(8) Uani 1 1 d . . . H314 H 0.4143 0.2565 0.5851 0.054(4) Uiso 1 1 calc R . . C315 C 0.5128(2) 0.33541(18) 0.54826(11) 0.0381(7) Uani 1 1 d . . . H315 H 0.5704 0.3323 0.5632 0.054(4) Uiso 1 1 calc R . . C316 C 0.5214(2) 0.38444(18) 0.51352(11) 0.0351(6) Uani 1 1 d . . . H316 H 0.5850 0.4151 0.5044 0.054(4) Uiso 1 1 calc R . . C411 C 0.7609(3) 0.5375(3) 0.93458(12) 0.0804(9) Uani 0.748(4) 1 d PG A 1 H411 H 0.8049 0.5373 0.9091 0.097 Uiso 0.748(4) 1 calc PR A 1 C412 C 0.7877(2) 0.6051(2) 0.97704(14) 0.0804(9) Uani 0.748(4) 1 d PG A 1 H412 H 0.8500 0.6511 0.9806 0.097 Uiso 0.748(4) 1 calc PR A 1 C413 C 0.7234(3) 0.6054(2) 1.01432(12) 0.0804(9) Uani 0.748(4) 1 d PG A 1 H413 H 0.7418 0.6516 1.0433 0.097 Uiso 0.748(4) 1 calc PR A 1 C414 C 0.6323(3) 0.5381(3) 1.00913(13) 0.0804(9) Uani 0.748(4) 1 d PG A 1 H414 H 0.5884 0.5383 1.0346 0.097 Uiso 0.748(4) 1 calc PR A 1 C415 C 0.6055(2) 0.4705(2) 0.96667(14) 0.0804(9) Uani 0.748(4) 1 d PG A 1 H415 H 0.5432 0.4245 0.9631 0.097 Uiso 0.748(4) 1 calc PR A 1 C416 C 0.6698(3) 0.4702(2) 0.92939(12) 0.0804(9) Uani 0.748(4) 1 d PG A 1 H416 H 0.6515 0.4240 0.9004 0.097 Uiso 0.748(4) 1 calc PR A 1 C511 C 0.7475(10) 0.5921(7) 0.9117(3) 0.0804(9) Uani 0.252(4) 1 d PG A 2 H511 H 0.7555 0.6071 0.8805 0.097 Uiso 0.252(4) 1 calc PR A 2 C512 C 0.7318(10) 0.6494(6) 0.9526(4) 0.0804(9) Uani 0.252(4) 1 d PG A 2 H512 H 0.7292 0.7037 0.9492 0.097 Uiso 0.252(4) 1 calc PR A 2 C513 C 0.7200(9) 0.6274(7) 0.9983(4) 0.0804(9) Uani 0.252(4) 1 d PG A 2 H513 H 0.7093 0.6667 1.0262 0.097 Uiso 0.252(4) 1 calc PR A 2 C514 C 0.7239(10) 0.5481(7) 1.0032(3) 0.0804(9) Uani 0.252(4) 1 d PG A 2 H514 H 0.7159 0.5330 1.0345 0.097 Uiso 0.252(4) 1 calc PR A 2 C515 C 0.7396(10) 0.4907(6) 0.9624(4) 0.0804(9) Uani 0.252(4) 1 d PG A 2 H515 H 0.7422 0.4364 0.9658 0.097 Uiso 0.252(4) 1 calc PR A 2 C516 C 0.7514(9) 0.5127(7) 0.9167(4) 0.0804(9) Uani 0.252(4) 1 d PG A 2 H516 H 0.7621 0.4735 0.8888 0.097 Uiso 0.252(4) 1 calc PR A 2 C611 C 0.0539(3) 0.5749(3) 0.9298(2) 0.0614(9) Uani 0.522(4) 1 d PG B 1 H611 H -0.0077 0.5290 0.9285 0.074 Uiso 0.522(4) 1 calc PR B 1 C612 C 0.0564(3) 0.6538(3) 0.9208(2) 0.0614(9) Uani 0.522(4) 1 d PG B 1 H612 H -0.0036 0.6617 0.9133 0.074 Uiso 0.522(4) 1 calc PR B 1 C613 C 0.1465(4) 0.7210(3) 0.9227(2) 0.0614(9) Uani 0.522(4) 1 d PG B 1 H613 H 0.1482 0.7749 0.9166 0.074 Uiso 0.522(4) 1 calc PR B 1 C614 C 0.2343(3) 0.7093(3) 0.9337(2) 0.0614(9) Uani 0.522(4) 1 d PG B 1 H614 H 0.2959 0.7553 0.9350 0.074 Uiso 0.522(4) 1 calc PR B 1 C615 C 0.2318(3) 0.6305(3) 0.94267(19) 0.0614(9) Uani 0.522(4) 1 d PG B 1 H615 H 0.2918 0.6225 0.9501 0.074 Uiso 0.522(4) 1 calc PR B 1 C616 C 0.1417(4) 0.5633(3) 0.94074(19) 0.0614(9) Uani 0.522(4) 1 d PG B 1 H616 H 0.1400 0.5094 0.9469 0.074 Uiso 0.522(4) 1 calc PR B 1 C711 C 0.0347(4) 0.5577(4) 0.9506(2) 0.0614(9) Uani 0.478(4) 1 d PG B 2 H711 H -0.0275 0.5224 0.9588 0.074 Uiso 0.478(4) 1 calc PR B 2 C712 C 0.0399(4) 0.6235(4) 0.9266(2) 0.0614(9) Uani 0.478(4) 1 d PG B 2 H712 H -0.0186 0.6332 0.9186 0.074 Uiso 0.478(4) 1 calc PR B 2 C713 C 0.1309(4) 0.6751(3) 0.9145(2) 0.0614(9) Uani 0.478(4) 1 d PG B 2 H713 H 0.1345 0.7201 0.8982 0.074 Uiso 0.478(4) 1 calc PR B 2 C714 C 0.2165(4) 0.6609(4) 0.9263(2) 0.0614(9) Uani 0.478(4) 1 d PG B 2 H714 H 0.2787 0.6962 0.9180 0.074 Uiso 0.478(4) 1 calc PR B 2 C715 C 0.2113(4) 0.5950(4) 0.9502(2) 0.0614(9) Uani 0.478(4) 1 d PG B 2 H715 H 0.2698 0.5853 0.9583 0.074 Uiso 0.478(4) 1 calc PR B 2 C716 C 0.1203(4) 0.5434(3) 0.9623(2) 0.0614(9) Uani 0.478(4) 1 d PG B 2 H716 H 0.1167 0.4984 0.9787 0.074 Uiso 0.478(4) 1 calc PR B 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 0.0169(3) 0.0169(3) 0.0182(3) 0.0065(2) 0.0021(2) 0.0085(3) S11 0.0170(3) 0.0191(3) 0.0281(3) 0.0088(2) 0.0025(2) 0.0078(2) S12 0.0259(3) 0.0238(3) 0.0187(3) 0.0088(2) 0.0017(2) 0.0120(3) O1 0.0181(8) 0.0162(8) 0.0177(8) 0.0057(6) 0.0007(6) 0.0075(6) C1 0.0186(11) 0.0196(12) 0.0207(12) 0.0058(10) -0.0017(9) 0.0094(10) C2 0.0196(12) 0.0196(12) 0.0196(12) 0.0058(9) -0.0010(9) 0.0081(10) C3 0.0241(13) 0.0256(13) 0.0219(12) 0.0056(10) 0.0041(10) 0.0114(11) C4 0.0333(14) 0.0249(13) 0.0301(14) 0.0044(11) 0.0062(11) 0.0177(12) C5 0.0332(14) 0.0178(12) 0.0318(14) 0.0078(11) 0.0051(11) 0.0120(11) C6 0.0210(12) 0.0210(12) 0.0227(12) 0.0076(10) 0.0004(10) 0.0090(10) C7 0.0215(12) 0.0234(12) 0.0171(11) 0.0062(10) 0.0057(9) 0.0128(10) C8 0.0211(12) 0.0250(13) 0.0219(12) 0.0050(10) 0.0049(10) 0.0102(10) C9 0.0209(12) 0.0251(13) 0.0258(13) 0.0045(11) 0.0066(10) 0.0063(10) C10 0.0328(14) 0.0228(13) 0.0263(13) 0.0088(11) 0.0150(11) 0.0124(11) C11 0.0315(14) 0.0307(14) 0.0204(12) 0.0117(11) 0.0084(10) 0.0172(12) C12 0.0245(12) 0.0248(12) 0.0175(12) 0.0064(10) 0.0054(10) 0.0118(10) C13 0.0260(14) 0.0355(15) 0.0332(15) 0.0111(12) -0.0024(11) 0.0092(12) C14 0.0444(17) 0.0270(14) 0.0412(17) 0.0169(13) 0.0132(14) 0.0109(13) C15 0.0276(14) 0.0360(15) 0.0257(14) 0.0098(12) -0.0013(11) 0.0127(12) C16 0.0248(13) 0.0147(11) 0.0282(13) 0.0076(10) 0.0038(10) 0.0093(10) C17 0.0244(13) 0.0196(12) 0.0315(14) 0.0113(11) 0.0031(11) 0.0106(10) C18 0.0286(14) 0.0307(14) 0.0329(15) 0.0184(12) 0.0039(11) 0.0132(11) C19 0.0264(14) 0.0270(14) 0.0417(16) 0.0161(12) 0.0077(12) 0.0090(11) C20 0.0218(13) 0.0237(13) 0.0408(16) 0.0098(12) -0.0001(11) 0.0058(11) C21 0.0242(13) 0.0176(12) 0.0308(14) 0.0054(10) -0.0004(11) 0.0075(10) C22 0.0243(13) 0.0313(14) 0.0380(16) 0.0178(12) 0.0027(11) 0.0127(11) C23 0.0336(16) 0.0481(19) 0.056(2) 0.0289(17) 0.0097(15) 0.0053(14) C24 0.0310(14) 0.0280(14) 0.0301(15) 0.0040(11) -0.0032(12) 0.0085(12) Si2 0.0156(3) 0.0167(3) 0.0168(3) 0.0060(2) -0.0002(2) 0.0072(2) S21 0.0227(3) 0.0256(3) 0.0247(3) 0.0131(3) 0.0076(2) 0.0144(3) S22 0.0213(3) 0.0176(3) 0.0187(3) 0.0047(2) -0.0024(2) 0.0060(2) O2 0.0166(8) 0.0167(8) 0.0179(8) 0.0064(6) 0.0003(6) 0.0068(6) C26 0.0190(11) 0.0184(11) 0.0177(11) 0.0035(9) 0.0008(9) 0.0111(9) C27 0.0203(12) 0.0229(12) 0.0206(12) 0.0033(10) -0.0017(10) 0.0104(10) C28 0.0186(12) 0.0304(14) 0.0345(15) 0.0086(12) -0.0040(11) 0.0081(11) C29 0.0229(13) 0.0365(15) 0.0386(16) 0.0126(12) -0.0079(11) 0.0153(12) C30 0.0294(14) 0.0276(14) 0.0314(14) 0.0118(11) -0.0033(11) 0.0149(11) C31 0.0230(12) 0.0218(12) 0.0188(12) 0.0038(10) -0.0019(10) 0.0122(10) C32 0.0123(11) 0.0210(12) 0.0268(13) 0.0061(10) -0.0041(9) 0.0032(9) C33 0.0174(12) 0.0230(13) 0.0290(14) 0.0024(11) -0.0065(10) 0.0038(10) C34 0.0224(13) 0.0182(12) 0.0386(15) 0.0026(11) -0.0067(11) 0.0052(10) C35 0.0162(12) 0.0229(13) 0.0407(16) 0.0106(12) -0.0070(11) 0.0020(10) C36 0.0136(11) 0.0309(14) 0.0325(14) 0.0133(11) 0.0002(10) 0.0021(10) C37 0.0127(11) 0.0250(13) 0.0305(14) 0.0076(11) -0.0032(10) 0.0043(10) C38 0.0362(15) 0.0274(14) 0.0300(15) -0.0011(12) -0.0004(12) 0.0109(12) C39 0.0280(15) 0.0301(15) 0.056(2) 0.0220(14) -0.0053(13) 0.0036(12) C40 0.0259(13) 0.0302(14) 0.0342(15) 0.0074(12) 0.0036(11) 0.0113(11) C41 0.0247(12) 0.0211(12) 0.0203(12) 0.0097(10) -0.0016(10) 0.0124(10) C42 0.0277(13) 0.0252(13) 0.0203(12) 0.0114(10) -0.0002(10) 0.0121(11) C43 0.0295(14) 0.0366(15) 0.0265(14) 0.0178(12) 0.0050(11) 0.0164(12) C44 0.0317(14) 0.0278(14) 0.0346(15) 0.0199(12) -0.0011(12) 0.0077(12) C45 0.0376(15) 0.0183(12) 0.0329(15) 0.0103(11) -0.0060(12) 0.0084(11) C46 0.0324(14) 0.0213(12) 0.0248(13) 0.0102(10) -0.0030(11) 0.0135(11) C47 0.0377(15) 0.0328(15) 0.0210(13) 0.0056(11) 0.0023(11) 0.0158(12) C48 0.0389(17) 0.0401(17) 0.052(2) 0.0267(15) 0.0045(15) 0.0017(14) C49 0.0453(17) 0.0286(14) 0.0303(15) 0.0038(12) -0.0014(12) 0.0230(13) Si3 0.0174(3) 0.0216(3) 0.0164(3) 0.0066(3) 0.0029(2) 0.0094(3) S31 0.0214(3) 0.0212(3) 0.0193(3) 0.0060(2) 0.0029(2) 0.0059(2) S32 0.0224(3) 0.0372(4) 0.0259(3) 0.0174(3) 0.0064(2) 0.0170(3) O3 0.0162(8) 0.0214(8) 0.0168(8) 0.0070(7) 0.0018(6) 0.0075(7) C51 0.0175(11) 0.0252(12) 0.0177(12) 0.0059(10) 0.0008(9) 0.0097(10) C52 0.0245(13) 0.0256(13) 0.0175(12) 0.0046(10) 0.0022(10) 0.0088(10) C53 0.0521(18) 0.0266(14) 0.0337(15) 0.0078(12) 0.0200(14) 0.0195(13) C54 0.061(2) 0.0394(17) 0.0395(17) 0.0142(14) 0.0308(16) 0.0268(16) C55 0.0403(16) 0.0357(15) 0.0288(14) 0.0131(12) 0.0172(12) 0.0190(13) C56 0.0215(12) 0.0289(13) 0.0185(12) 0.0080(10) 0.0028(10) 0.0114(10) C57 0.0262(13) 0.0206(12) 0.0195(12) 0.0024(10) 0.0051(10) 0.0107(10) C58 0.0296(14) 0.0204(12) 0.0224(13) 0.0007(10) 0.0018(10) 0.0088(11) C59 0.0262(14) 0.0199(13) 0.0364(15) -0.0003(11) 0.0041(12) 0.0061(11) C60 0.0408(16) 0.0173(12) 0.0356(15) 0.0057(11) 0.0144(13) 0.0127(12) C61 0.0378(15) 0.0240(13) 0.0265(14) 0.0085(11) 0.0084(11) 0.0181(12) C62 0.0261(13) 0.0223(12) 0.0226(13) 0.0042(10) 0.0048(10) 0.0125(10) C63 0.0369(16) 0.0337(15) 0.0290(15) 0.0019(12) -0.0097(12) 0.0086(13) C64 0.054(2) 0.0301(16) 0.058(2) 0.0203(15) 0.0239(17) 0.0133(15) C65 0.0272(14) 0.0431(17) 0.0318(15) 0.0084(13) -0.0005(12) 0.0135(13) C66 0.0260(13) 0.0308(14) 0.0207(12) 0.0120(11) 0.0115(10) 0.0149(11) C67 0.0316(15) 0.0348(15) 0.0286(14) 0.0086(12) 0.0160(12) 0.0084(12) C68 0.069(2) 0.0296(17) 0.055(2) 0.0080(16) 0.0435(19) 0.0053(17) C69 0.114(4) 0.046(2) 0.074(3) 0.042(2) 0.074(3) 0.047(2) C70 0.098(3) 0.082(3) 0.056(2) 0.054(2) 0.057(2) 0.076(3) C71 0.0423(16) 0.0586(19) 0.0286(15) 0.0288(14) 0.0215(13) 0.0353(15) C72 0.0197(14) 0.063(2) 0.0368(17) 0.0043(15) 0.0020(12) 0.0027(14) C73 0.224(7) 0.058(3) 0.142(5) 0.071(3) 0.146(5) 0.085(4) C74 0.0432(18) 0.108(3) 0.0268(16) 0.0278(18) 0.0043(14) 0.042(2) Si4 0.0150(3) 0.0233(3) 0.0168(3) 0.0044(3) -0.0012(2) 0.0079(3) S41 0.0186(3) 0.0233(3) 0.0171(3) 0.0040(2) 0.0002(2) 0.0049(2) S42 0.0172(3) 0.0230(3) 0.0263(3) 0.0050(2) -0.0011(2) 0.0082(2) O4 0.0171(8) 0.0248(9) 0.0179(8) 0.0060(7) -0.0003(6) 0.0090(7) C76 0.0192(12) 0.0294(13) 0.0188(12) 0.0002(10) -0.0010(9) 0.0130(10) C77 0.0223(13) 0.0425(16) 0.0198(12) 0.0044(11) -0.0005(10) 0.0178(12) C78 0.0293(15) 0.061(2) 0.0249(14) 0.0115(14) -0.0048(12) 0.0214(14) C79 0.0237(14) 0.064(2) 0.0307(16) 0.0039(15) -0.0099(12) 0.0140(14) C80 0.0198(13) 0.0410(16) 0.0341(15) -0.0010(13) -0.0058(11) 0.0072(12) C81 0.0197(12) 0.0304(14) 0.0240(13) -0.0023(11) -0.0037(10) 0.0122(11) C82 0.0245(13) 0.0485(17) 0.0184(12) 0.0130(12) -0.0024(10) 0.0186(12) C83 0.0279(14) 0.063(2) 0.0193(13) 0.0128(13) -0.0018(11) 0.0240(14) C84 0.0263(15) 0.084(3) 0.0237(14) 0.0265(16) 0.0020(12) 0.0228(16) C85 0.0306(15) 0.066(2) 0.0333(16) 0.0300(16) -0.0045(12) 0.0138(15) C86 0.0362(16) 0.0478(18) 0.0349(16) 0.0199(14) -0.0059(13) 0.0175(14) C87 0.0283(14) 0.0465(17) 0.0251(14) 0.0151(12) -0.0014(11) 0.0201(13) C88 0.0389(17) 0.078(2) 0.0255(15) 0.0010(15) 0.0034(13) 0.0314(17) C89 0.045(2) 0.085(3) 0.066(3) 0.051(2) 0.0007(18) 0.0088(19) C90 0.0444(17) 0.0440(17) 0.0319(15) 0.0120(13) 0.0065(13) 0.0277(14) C91 0.0130(11) 0.0261(13) 0.0287(14) 0.0013(11) -0.0052(10) 0.0024(10) C92 0.0165(12) 0.0229(13) 0.0407(16) -0.0020(12) -0.0050(11) 0.0055(10) C93 0.0234(14) 0.0206(13) 0.0548(19) 0.0034(13) -0.0041(13) 0.0057(11) C94 0.0219(13) 0.0253(14) 0.0457(17) 0.0112(12) -0.0021(12) 0.0036(11) C95 0.0221(13) 0.0276(14) 0.0330(15) 0.0076(12) 0.0022(11) 0.0047(11) C96 0.0148(11) 0.0224(13) 0.0317(14) 0.0022(11) -0.0018(10) 0.0030(10) C97 0.0326(16) 0.0338(16) 0.0447(18) -0.0087(13) -0.0041(13) 0.0125(13) C98 0.0433(18) 0.0325(16) 0.059(2) 0.0223(15) 0.0041(15) 0.0111(14) C99 0.0237(13) 0.0274(14) 0.0336(15) 0.0067(11) 0.0021(11) 0.0121(11) Li1 0.022(2) 0.027(2) 0.029(2) 0.0094(18) 0.0015(17) 0.0139(18) Li2 0.029(2) 0.025(2) 0.020(2) 0.0070(17) -0.0001(17) 0.0084(18) Li3 0.021(2) 0.032(2) 0.025(2) 0.0080(18) 0.0036(17) 0.0126(18) Li4 0.026(2) 0.027(2) 0.021(2) 0.0069(17) -0.0001(17) 0.0093(18) Li5 0.026(2) 0.028(2) 0.021(2) 0.0108(18) 0.0021(17) 0.0067(18) Li6 0.018(2) 0.022(2) 0.029(2) 0.0058(17) 0.0007(17) 0.0066(17) Li7 0.023(2) 0.022(2) 0.025(2) 0.0045(17) 0.0001(17) 0.0082(17) Li8 0.025(2) 0.031(2) 0.025(2) 0.0097(18) 0.0023(17) 0.0124(19) Li9 0.034(2) 0.030(2) 0.036(3) 0.015(2) 0.014(2) 0.017(2) Li10 0.027(2) 0.044(3) 0.036(3) 0.020(2) 0.003(2) 0.016(2) Li11 0.043(3) 0.030(2) 0.041(3) 0.013(2) 0.017(2) 0.017(2) Li12 0.024(2) 0.033(2) 0.036(3) 0.016(2) -0.0020(19) 0.0049(19) Li13 0.050(3) 0.035(3) 0.036(3) 0.018(2) 0.020(2) 0.025(2) Li14 0.031(2) 0.029(2) 0.052(3) 0.011(2) -0.013(2) 0.006(2) Cl1 0.0482(4) 0.0326(4) 0.0370(4) 0.0145(3) 0.0203(3) 0.0185(3) Cl2 0.0244(3) 0.0337(4) 0.0447(4) 0.0202(3) -0.0072(3) 0.0012(3) C111 0.0297(15) 0.0530(19) 0.0475(19) 0.0249(16) 0.0035(13) 0.0177(14) C112 0.0289(15) 0.0316(16) 0.065(2) 0.0183(15) 0.0074(14) 0.0141(13) C113 0.0303(15) 0.0411(17) 0.0429(17) 0.0008(14) 0.0042(13) 0.0175(13) C114 0.0293(15) 0.0466(18) 0.0377(16) 0.0167(14) 0.0084(12) 0.0176(13) C115 0.0265(14) 0.0333(15) 0.0487(18) 0.0140(14) 0.0051(13) 0.0129(12) C116 0.0233(14) 0.0423(17) 0.0414(17) 0.0072(14) 0.0005(12) 0.0091(12) C211 0.0267(14) 0.0388(16) 0.0322(15) 0.0085(13) -0.0002(12) 0.0079(12) C212 0.0273(14) 0.0428(17) 0.0368(16) 0.0192(14) 0.0027(12) 0.0076(13) C213 0.0249(14) 0.0534(19) 0.0326(16) 0.0118(14) 0.0005(12) 0.0091(13) C214 0.0263(15) 0.0395(17) 0.0525(19) -0.0015(15) -0.0010(13) 0.0127(13) C215 0.0310(15) 0.0441(18) 0.056(2) 0.0187(15) 0.0024(14) 0.0216(14) C216 0.0298(15) 0.0488(18) 0.0350(16) 0.0135(14) -0.0034(12) 0.0158(13) C311 0.0477(18) 0.0214(14) 0.0446(18) 0.0067(13) -0.0089(14) 0.0091(13) C312 0.0350(17) 0.0270(15) 0.078(2) 0.0065(16) -0.0130(16) 0.0099(13) C313 0.0380(18) 0.0332(17) 0.072(2) 0.0090(16) 0.0205(17) 0.0051(14) C314 0.070(2) 0.0313(16) 0.0370(17) 0.0138(14) 0.0115(16) 0.0161(16) C315 0.0445(17) 0.0313(15) 0.0385(17) 0.0038(13) -0.0075(14) 0.0163(14) C316 0.0323(15) 0.0272(14) 0.0423(17) 0.0056(13) 0.0041(13) 0.0078(12) C411 0.101(2) 0.0626(15) 0.0647(16) -0.0057(12) -0.0130(13) 0.0260(13) C412 0.101(2) 0.0626(15) 0.0647(16) -0.0057(12) -0.0130(13) 0.0260(13) C413 0.101(2) 0.0626(15) 0.0647(16) -0.0057(12) -0.0130(13) 0.0260(13) C414 0.101(2) 0.0626(15) 0.0647(16) -0.0057(12) -0.0130(13) 0.0260(13) C415 0.101(2) 0.0626(15) 0.0647(16) -0.0057(12) -0.0130(13) 0.0260(13) C416 0.101(2) 0.0626(15) 0.0647(16) -0.0057(12) -0.0130(13) 0.0260(13) C511 0.101(2) 0.0626(15) 0.0647(16) -0.0057(12) -0.0130(13) 0.0260(13) C512 0.101(2) 0.0626(15) 0.0647(16) -0.0057(12) -0.0130(13) 0.0260(13) C513 0.101(2) 0.0626(15) 0.0647(16) -0.0057(12) -0.0130(13) 0.0260(13) C514 0.101(2) 0.0626(15) 0.0647(16) -0.0057(12) -0.0130(13) 0.0260(13) C515 0.101(2) 0.0626(15) 0.0647(16) -0.0057(12) -0.0130(13) 0.0260(13) C516 0.101(2) 0.0626(15) 0.0647(16) -0.0057(12) -0.0130(13) 0.0260(13) C611 0.0702(16) 0.060(2) 0.0491(14) -0.0039(14) -0.0071(12) 0.0270(17) C612 0.0702(16) 0.060(2) 0.0491(14) -0.0039(14) -0.0071(12) 0.0270(17) C613 0.0702(16) 0.060(2) 0.0491(14) -0.0039(14) -0.0071(12) 0.0270(17) C614 0.0702(16) 0.060(2) 0.0491(14) -0.0039(14) -0.0071(12) 0.0270(17) C615 0.0702(16) 0.060(2) 0.0491(14) -0.0039(14) -0.0071(12) 0.0270(17) C616 0.0702(16) 0.060(2) 0.0491(14) -0.0039(14) -0.0071(12) 0.0270(17) C711 0.0702(16) 0.060(2) 0.0491(14) -0.0039(14) -0.0071(12) 0.0270(17) C712 0.0702(16) 0.060(2) 0.0491(14) -0.0039(14) -0.0071(12) 0.0270(17) C713 0.0702(16) 0.060(2) 0.0491(14) -0.0039(14) -0.0071(12) 0.0270(17) C714 0.0702(16) 0.060(2) 0.0491(14) -0.0039(14) -0.0071(12) 0.0270(17) C715 0.0702(16) 0.060(2) 0.0491(14) -0.0039(14) -0.0071(12) 0.0270(17) C716 0.0702(16) 0.060(2) 0.0491(14) -0.0039(14) -0.0071(12) 0.0270(17) _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 1.6189(16) . yes Si1 C1 1.924(2) . yes Si1 S11 2.1147(9) . yes Si1 S12 2.1163(9) . yes S11 Li11 2.521(5) . yes S11 Li6 2.541(4) . yes S11 Li1 2.576(4) . yes S11 Li9 2.739(5) . yes S12 Li8 2.519(4) . yes S12 Li4 2.571(4) . yes S12 Li9 2.579(4) . yes S12 Li11 2.740(5) . yes O1 Li5 1.846(4) . yes O1 Li4 1.913(4) . yes O1 Li1 1.918(4) . yes C1 C2 1.420(3) . ? C1 C6 1.423(3) . ? C2 C3 1.394(3) . ? C2 C7 1.505(3) . ? C3 C4 1.380(3) . ? C3 H3 0.95 . ? C4 C5 1.382(4) . ? C4 H4 0.95 . ? C5 C6 1.398(3) . ? C5 H5 0.95 . ? C6 C16 1.508(3) . ? C7 C8 1.403(3) . ? C7 C12 1.409(3) . ? C7 Li5 2.813(5) . ? C8 C9 1.395(3) . ? C8 C13 1.501(3) . ? C8 Li5 2.877(5) . ? C9 C10 1.392(4) . ? C9 Li5 2.751(5) . ? C9 H9 0.95 . ? C10 C11 1.389(4) . ? C10 C14 1.506(3) . ? C10 Li5 2.584(5) . ? C11 C12 1.400(3) . ? C11 Li5 2.502(5) . ? C11 H11 0.95 . ? C12 C15 1.502(3) . ? C12 Li5 2.640(5) . ? C13 H131 0.98 . ? C13 H132 0.98 . ? C13 H133 0.98 . ? C14 H141 0.98 . ? C14 H142 0.98 . ? C14 H143 0.98 . ? C15 H151 0.98 . ? C15 H152 0.98 . ? C15 H153 0.98 . ? C16 C21 1.411(3) . ? C16 C17 1.415(3) . ? C16 Li11 2.463(5) . ? C17 C18 1.397(3) . ? C17 C22 1.501(3) . ? C17 Li11 2.504(5) . ? C18 C19 1.387(4) . ? C18 Li11 2.617(5) . ? C18 H18 0.95 . ? C19 C20 1.401(4) . ? C19 C23 1.508(4) . ? C19 Li11 2.750(5) . ? C20 C21 1.393(4) . ? C20 Li11 2.734(6) . ? C20 H20 0.95 . ? C21 C24 1.510(4) . ? C21 Li11 2.631(6) . ? C22 H221 0.98 . ? C22 H222 0.98 . ? C22 H223 0.98 . ? C23 H231 0.98 . ? C23 H232 0.98 . ? C23 H233 0.98 . ? C24 H241 0.98 . ? C24 H242 0.98 . ? C24 H243 0.98 . ? Si2 O2 1.6164(16) . yes Si2 C26 1.935(2) . yes Si2 S21 2.1190(9) . yes Si2 S22 2.1253(10) . yes S21 Li12 2.493(5) . yes S21 Li1 2.564(4) . yes S21 Li5 2.581(4) . yes S21 Li10 3.280(5) . yes S22 Li10 2.503(5) . yes S22 Li7 2.528(4) . yes S22 Li2 2.598(4) . yes S22 Li12 2.611(5) . yes O2 Li6 1.835(4) . yes O2 Li2 1.885(4) . yes O2 Li1 1.905(4) . yes C26 C31 1.417(3) . ? C26 C27 1.417(3) . ? C27 C28 1.404(3) . ? C27 C32 1.501(3) . ? C28 C29 1.380(4) . ? C28 H28 0.95 . ? C29 C30 1.380(4) . ? C29 H29 0.95 . ? C30 C31 1.400(3) . ? C30 H30 0.95 . ? C31 C41 1.499(3) . ? C32 C37 1.403(3) . ? C32 C33 1.408(3) . ? C32 Li6 2.721(5) . ? C33 C34 1.394(4) . ? C33 C38 1.509(4) . ? C33 Li6 2.733(5) . ? C34 C35 1.392(4) . ? C34 Li6 2.594(5) . ? C34 H34 0.95 . ? C35 C36 1.397(4) . ? C35 C39 1.518(4) . ? C35 Li6 2.477(5) . ? C36 C37 1.400(3) . ? C36 Li6 2.488(5) . ? C36 H36 0.95 . ? C37 C40 1.508(4) . ? C37 Li6 2.621(5) . ? C38 H381 0.98 . ? C38 H382 0.98 . ? C38 H383 0.98 . ? C39 H391 0.98 . ? C39 H392 0.98 . ? C39 H393 0.98 . ? C40 H401 0.98 . ? C40 H402 0.98 . ? C40 H403 0.98 . ? C41 C46 1.406(3) . ? C41 C42 1.410(3) . ? C41 Li12 2.643(5) . ? C42 C43 1.394(4) . ? C42 C47 1.501(4) . ? C42 Li12 2.695(5) . ? C43 C44 1.385(4) . ? C43 Li12 2.660(5) . ? C43 H43 0.95 . ? C44 C45 1.395(4) . ? C44 C48 1.514(4) . ? C44 Li12 2.620(5) . ? C45 C46 1.398(4) . ? C45 Li12 2.603(5) . ? C45 H45 0.95 . ? C46 C49 1.505(4) . ? C46 Li12 2.661(5) . ? C47 H471 0.98 . ? C47 H472 0.98 . ? C47 H473 0.98 . ? C48 H481 0.98 . ? C48 H482 0.98 . ? C48 H483 0.98 . ? C49 H491 0.98 . ? C49 H492 0.98 . ? C49 H493 0.98 . ? Si3 O3 1.6180(17) . yes Si3 C51 1.919(2) . yes Si3 S32 2.1125(9) . yes Si3 S31 2.1149(10) . yes S31 Li6 2.520(4) . yes S31 Li13 2.567(5) . yes S31 Li9 2.585(4) . yes S31 Li2 2.599(4) . yes S32 Li8 2.533(4) . yes S32 Li13 2.553(5) . yes S32 Li3 2.601(4) . yes S32 Li9 2.921(5) . yes O3 Li7 1.851(4) . yes O3 Li3 1.891(4) . yes O3 Li2 1.897(4) . yes C51 C52 1.417(3) . ? C51 C56 1.422(3) . ? C52 C53 1.395(3) . ? C52 C57 1.499(3) . ? C53 C54 1.374(4) . ? C53 H53 0.95 . ? C54 C55 1.384(4) . ? C54 H54 0.95 . ? C55 C56 1.393(3) . ? C55 H55 0.95 . ? C56 C66 1.500(3) . ? C57 C62 1.404(3) . ? C57 C58 1.410(4) . ? C57 Li7 2.658(5) . ? C58 C59 1.391(4) . ? C58 C63 1.508(4) . ? C58 Li7 2.635(5) . ? C59 C60 1.392(4) . ? C59 Li7 2.554(5) . ? C59 H59 0.95 . ? C60 C61 1.384(4) . ? C60 C64 1.516(4) . ? C60 Li7 2.531(5) . ? C61 C62 1.402(4) . ? C61 Li7 2.548(5) . ? C61 H61 0.95 . ? C62 C65 1.509(4) . ? C62 Li7 2.618(5) . ? C63 H631 0.98 . ? C63 H632 0.98 . ? C63 H633 0.98 . ? C64 H641 0.98 . ? C64 H642 0.98 . ? C64 H643 0.98 . ? C65 H651 0.98 . ? C65 H652 0.98 . ? C65 H653 0.98 . ? C66 C67 1.401(4) . ? C66 C71 1.409(4) . ? C66 Li13 2.554(5) . ? C67 C68 1.401(4) . ? C67 C72 1.507(4) . ? C67 Li13 2.619(5) . ? C68 C69 1.385(6) . ? C68 Li13 2.621(6) . ? C68 H68 0.95 . ? C69 C70 1.374(6) . ? C69 C73 1.518(5) . ? C69 Li13 2.628(6) . ? C70 C71 1.399(5) . ? C70 Li13 2.602(6) . ? C70 H70 0.95 . ? C71 C74 1.500(5) . ? C71 Li13 2.607(6) . ? C72 H721 0.98 . ? C72 H722 0.98 . ? C72 H723 0.98 . ? C73 H731 0.98 . ? C73 H732 0.98 . ? C73 H733 0.98 . ? C74 H741 0.98 . ? C74 H742 0.98 . ? C74 H743 0.98 . ? Si4 O4 1.6164(17) . yes Si4 C76 1.924(2) . yes Si4 S42 2.1129(9) . yes Si4 S41 2.1213(9) . yes S41 Li14 2.497(5) . yes S41 Li5 2.545(4) . yes S41 Li4 2.561(4) . yes S41 Li10 2.667(5) . yes S42 Li10 2.572(5) . yes S42 Li7 2.581(4) . yes S42 Li3 2.639(4) . yes S42 Li14 2.776(6) . yes O4 Li8 1.847(5) . yes O4 Li3 1.895(4) . yes O4 Li4 1.931(4) . yes C76 C81 1.414(4) . ? C76 C77 1.427(4) . ? C77 C78 1.399(4) . ? C77 C82 1.496(4) . ? C78 C79 1.372(4) . ? C78 H78 0.95 . ? C79 C80 1.383(4) . ? C79 H79 0.95 . ? C80 C81 1.401(3) . ? C80 H80 0.95 . ? C81 C91 1.508(4) . ? C82 C87 1.401(4) . ? C82 C83 1.411(4) . ? C82 Li8 2.767(5) . ? C83 C84 1.390(4) . ? C83 C88 1.505(4) . ? C83 Li8 2.683(5) . ? C84 C85 1.383(5) . ? C84 Li8 2.550(5) . ? C84 H84 0.95 . ? C85 C86 1.392(4) . ? C85 C89 1.508(4) . ? C85 Li8 2.526(5) . ? C86 C87 1.398(4) . ? C86 Li8 2.615(5) . ? C86 H86 0.95 . ? C87 C90 1.506(4) . ? C87 Li8 2.746(5) . ? C88 H881 0.98 . ? C88 H882 0.98 . ? C88 H883 0.98 . ? C89 H891 0.98 . ? C89 H892 0.98 . ? C89 H893 0.98 . ? C90 H901 0.98 . ? C90 H902 0.98 . ? C90 H903 0.98 . ? C91 C96 1.411(4) . ? C91 C92 1.412(4) . ? C91 Li14 2.491(5) . ? C92 C93 1.388(4) . ? C92 C97 1.512(4) . ? C92 Li14 2.567(5) . ? C93 C94 1.391(4) . ? C93 Li14 2.639(5) . ? C93 H93 0.95 . ? C94 C95 1.394(4) . ? C94 C98 1.511(4) . ? C94 Li14 2.682(6) . ? C95 C96 1.396(4) . ? C95 Li14 2.648(6) . ? C95 H95 0.95 . ? C96 C99 1.513(3) . ? C96 Li14 2.587(5) . ? C97 H971 0.98 . ? C97 H972 0.98 . ? C97 H973 0.98 . ? C98 H981 0.98 . ? C98 H982 0.98 . ? C98 H983 0.98 . ? C99 H991 0.98 . ? C99 H992 0.98 . ? C99 H993 0.98 . ? Li9 Cl1 2.453(4) . yes Li10 Cl2 2.442(5) . yes Li11 Cl1 2.329(5) . yes Li12 Cl2 2.382(4) . yes Li13 Cl1 2.356(5) . yes Li14 Cl2 2.342(5) . yes C111 C112 1.385(4) . ? C111 C116 1.386(4) . ? C111 H111 0.95 . ? C112 C113 1.375(4) . ? C112 H112 0.95 . ? C113 C114 1.384(4) . ? C113 H113 0.95 . ? C114 C115 1.371(4) . ? C114 H114 0.95 . ? C115 C116 1.383(4) . ? C115 H115 0.95 . ? C116 H116 0.95 . ? C211 C216 1.377(4) . ? C211 C212 1.387(4) . ? C211 H211 0.95 . ? C212 C213 1.381(4) . ? C212 H212 0.95 . ? C213 C214 1.384(4) . ? C213 H213 0.95 . ? C214 C215 1.391(4) . ? C214 H214 0.95 . ? C215 C216 1.380(4) . ? C215 H215 0.95 . ? C216 H216 0.95 . ? C311 C312 1.373(4) . ? C311 C316 1.373(4) . ? C311 H311 0.95 . ? C312 C313 1.372(5) . ? C312 H312 0.95 . ? C313 C314 1.391(5) . ? C313 H313 0.95 . ? C314 C315 1.378(4) . ? C314 H314 0.95 . ? C315 C316 1.377(4) . ? C315 H315 0.95 . ? C316 H316 0.95 . ? C411 C412 1.39 . ? C411 C416 1.39 . ? C411 H411 0.95 . ? C412 C413 1.39 . ? C412 H412 0.95 . ? C413 C414 1.39 . ? C413 H413 0.95 . ? C414 C415 1.39 . ? C414 H414 0.95 . ? C415 C416 1.39 . ? C415 H415 0.95 . ? C416 H416 0.95 . ? C511 C512 1.39 . ? C511 C516 1.39 . ? C511 H511 0.95 . ? C512 C513 1.39 . ? C512 H512 0.95 . ? C513 C514 1.39 . ? C513 H513 0.95 . ? C514 C515 1.39 . ? C514 H514 0.95 . ? C515 C516 1.39 . ? C515 H515 0.95 . ? C516 H516 0.95 . ? C611 C612 1.39 . ? C611 C616 1.39 . ? C611 H611 0.95 . ? C612 C613 1.39 . ? C612 H612 0.95 . ? C613 C614 1.39 . ? C613 H613 0.95 . ? C614 C615 1.39 . ? C614 H614 0.95 . ? C615 C616 1.39 . ? C615 H615 0.95 . ? C616 H616 0.95 . ? C711 C712 1.39 . ? C711 C716 1.39 . ? C711 H711 0.95 . ? C712 C713 1.39 . ? C712 H712 0.95 . ? C713 C714 1.39 . ? C713 H713 0.95 . ? C714 C715 1.39 . ? C714 H714 0.95 . ? C715 C716 1.39 . ? C715 H715 0.95 . ? C716 H716 0.95 . ? 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 C1 112.24(9) . . ? O1 Si1 S11 108.01(6) . . ? C1 Si1 S11 111.34(8) . . ? O1 Si1 S12 108.11(7) . . ? C1 Si1 S12 109.74(7) . . ? S11 Si1 S12 107.22(4) . . ? Si1 S11 Li11 79.99(12) . . ? Si1 S11 Li6 122.81(10) . . ? Li11 S11 Li6 123.37(14) . . ? Si1 S11 Li1 69.23(9) . . ? Li11 S11 Li1 142.25(15) . . ? Li6 S11 Li1 62.83(13) . . ? Si1 S11 Li9 80.15(10) . . ? Li11 S11 Li9 60.75(14) . . ? Li6 S11 Li9 72.51(13) . . ? Li1 S11 Li9 92.04(14) . . ? Si1 S12 Li8 128.18(10) . . ? Si1 S12 Li4 69.06(10) . . ? Li8 S12 Li4 64.16(14) . . ? Si1 S12 Li9 84.01(11) . . ? Li8 S12 Li9 76.45(14) . . ? Li4 S12 Li9 91.64(14) . . ? Si1 S12 Li11 74.95(11) . . ? Li8 S12 Li11 128.97(14) . . ? Li4 S12 Li11 136.24(14) . . ? Li9 S12 Li11 60.08(14) . . ? Si1 O1 Li5 157.97(17) . . ? Si1 O1 Li4 98.56(15) . . ? Li5 O1 Li4 92.49(19) . . ? Si1 O1 Li1 98.78(15) . . ? Li5 O1 Li1 90.33(19) . . ? Li4 O1 Li1 124.7(2) . . ? C2 C1 C6 115.8(2) . . ? C2 C1 Si1 122.00(17) . . ? C6 C1 Si1 122.13(18) . . ? C3 C2 C1 121.6(2) . . ? C3 C2 C7 113.6(2) . . ? C1 C2 C7 124.7(2) . . ? C4 C3 C2 121.3(2) . . ? C4 C3 H3 119.4 . . ? C2 C3 H3 119.4 . . ? C3 C4 C5 118.6(2) . . ? C3 C4 H4 120.7 . . ? C5 C4 H4 120.7 . . ? C4 C5 C6 121.5(2) . . ? C4 C5 H5 119.2 . . ? C6 C5 H5 119.2 . . ? C5 C6 C1 121.1(2) . . ? C5 C6 C16 114.2(2) . . ? C1 C6 C16 124.7(2) . . ? C8 C7 C12 119.9(2) . . ? C8 C7 C2 120.1(2) . . ? C12 C7 C2 119.9(2) . . ? C8 C7 Li5 78.28(16) . . ? C12 C7 Li5 68.31(15) . . ? C2 C7 Li5 128.76(17) . . ? C9 C8 C7 119.1(2) . . ? C9 C8 C13 119.9(2) . . ? C7 C8 C13 121.0(2) . . ? C9 C8 Li5 70.68(16) . . ? C7 C8 Li5 73.20(16) . . ? C13 C8 Li5 125.75(19) . . ? C10 C9 C8 122.2(2) . . ? C10 C9 Li5 68.30(16) . . ? C8 C9 Li5 80.73(17) . . ? C10 C9 H9 118.9 . . ? C8 C9 H9 118.9 . . ? Li5 C9 H9 123.3 . . ? C11 C10 C9 118.0(2) . . ? C11 C10 C14 121.1(2) . . ? C9 C10 C14 120.9(2) . . ? C11 C10 Li5 70.93(17) . . ? C9 C10 Li5 81.67(17) . . ? C14 C10 Li5 116.42(19) . . ? C10 C11 C12 122.0(2) . . ? C10 C11 Li5 77.42(18) . . ? C12 C11 Li5 79.72(17) . . ? C10 C11 H11 119.0 . . ? C12 C11 H11 119.0 . . ? Li5 C11 H11 114.1 . . ? C11 C12 C7 119.0(2) . . ? C11 C12 C15 120.1(2) . . ? C7 C12 C15 121.0(2) . . ? C11 C12 Li5 68.82(16) . . ? C7 C12 Li5 81.96(17) . . ? C15 C12 Li5 117.96(18) . . ? C8 C13 H131 109.5 . . ? C8 C13 H132 109.5 . . ? H131 C13 H132 109.5 . . ? C8 C13 H133 109.5 . . ? H131 C13 H133 109.5 . . ? H132 C13 H133 109.5 . . ? C10 C14 H141 109.5 . . ? C10 C14 H142 109.5 . . ? H141 C14 H142 109.5 . . ? C10 C14 H143 109.5 . . ? H141 C14 H143 109.5 . . ? H142 C14 H143 109.5 . . ? C12 C15 H151 109.5 . . ? C12 C15 H152 109.5 . . ? H151 C15 H152 109.5 . . ? C12 C15 H153 109.5 . . ? H151 C15 H153 109.5 . . ? H152 C15 H153 109.5 . . ? C21 C16 C17 119.4(2) . . ? C21 C16 C6 119.7(2) . . ? C17 C16 C6 120.4(2) . . ? C21 C16 Li11 80.57(19) . . ? C17 C16 Li11 75.02(18) . . ? C6 C16 Li11 122.00(19) . . ? C18 C17 C16 118.9(2) . . ? C18 C17 C22 119.9(2) . . ? C16 C17 C22 121.2(2) . . ? C18 C17 Li11 78.68(18) . . ? C16 C17 Li11 71.89(18) . . ? C22 C17 Li11 121.2(2) . . ? C19 C18 C17 122.7(2) . . ? C19 C18 Li11 80.44(19) . . ? C17 C18 Li11 69.75(17) . . ? C19 C18 H18 118.6 . . ? C17 C18 H18 118.6 . . ? Li11 C18 H18 122.3 . . ? C18 C19 C20 117.4(2) . . ? C18 C19 C23 120.9(3) . . ? C20 C19 C23 121.7(3) . . ? C18 C19 Li11 69.74(18) . . ? C20 C19 Li11 74.56(19) . . ? C23 C19 Li11 125.6(2) . . ? C21 C20 C19 122.2(2) . . ? C21 C20 Li11 70.87(18) . . ? C19 C20 Li11 75.84(19) . . ? C21 C20 H20 118.9 . . ? C19 C20 H20 118.9 . . ? Li11 C20 H20 126.3 . . ? C20 C21 C16 119.2(2) . . ? C20 C21 C24 119.6(2) . . ? C16 C21 C24 121.2(2) . . ? C20 C21 Li11 79.11(19) . . ? C16 C21 Li11 67.47(17) . . ? C24 C21 Li11 125.3(2) . . ? C17 C22 H221 109.5 . . ? C17 C22 H222 109.5 . . ? H221 C22 H222 109.5 . . ? C17 C22 H223 109.5 . . ? H221 C22 H223 109.5 . . ? H222 C22 H223 109.5 . . ? C19 C23 H231 109.5 . . ? C19 C23 H232 109.5 . . ? H231 C23 H232 109.5 . . ? C19 C23 H233 109.5 . . ? H231 C23 H233 109.5 . . ? H232 C23 H233 109.5 . . ? C21 C24 H241 109.5 . . ? C21 C24 H242 109.5 . . ? H241 C24 H242 109.5 . . ? C21 C24 H243 109.5 . . ? H241 C24 H243 109.5 . . ? H242 C24 H243 109.5 . . ? O2 Si2 C26 111.29(9) . . ? O2 Si2 S21 107.45(6) . . ? C26 Si2 S21 114.38(8) . . ? O2 Si2 S22 107.59(7) . . ? C26 Si2 S22 108.42(7) . . ? S21 Si2 S22 107.46(4) . . ? Si2 S21 Li12 78.44(11) . . ? Si2 S21 Li1 69.39(9) . . ? Li12 S21 Li1 135.44(15) . . ? Si2 S21 Li5 118.15(10) . . ? Li12 S21 Li5 111.32(14) . . ? Li1 S21 Li5 62.51(13) . . ? Si2 S21 Li10 76.03(8) . . ? Li12 S21 Li10 54.53(13) . . ? Li1 S21 Li10 87.54(13) . . ? Li5 S21 Li10 65.74(13) . . ? Si2 S22 Li10 96.00(12) . . ? Si2 S22 Li7 130.57(10) . . ? Li10 S22 Li7 73.86(15) . . ? Si2 S22 Li2 68.41(10) . . ? Li10 S22 Li2 92.87(14) . . ? Li7 S22 Li2 64.11(13) . . ? Si2 S22 Li12 75.67(10) . . ? Li10 S22 Li12 64.64(14) . . ? Li7 S22 Li12 133.47(14) . . ? Li2 S22 Li12 135.12(14) . . ? Si2 O2 Li6 155.48(16) . . ? Si2 O2 Li2 99.80(15) . . ? Li6 O2 Li2 93.7(2) . . ? Si2 O2 Li1 99.32(15) . . ? Li6 O2 Li1 90.97(19) . . ? Li2 O2 Li1 121.0(2) . . ? C31 C26 C27 116.2(2) . . ? C31 C26 Si2 121.51(17) . . ? C27 C26 Si2 122.16(17) . . ? C28 C27 C26 120.9(2) . . ? C28 C27 C32 114.6(2) . . ? C26 C27 C32 124.5(2) . . ? C29 C28 C27 121.6(2) . . ? C29 C28 H28 119.2 . . ? C27 C28 H28 119.2 . . ? C30 C29 C28 118.6(2) . . ? C30 C29 H29 120.7 . . ? C28 C29 H29 120.7 . . ? C29 C30 C31 121.1(2) . . ? C29 C30 H30 119.5 . . ? C31 C30 H30 119.5 . . ? C30 C31 C26 121.5(2) . . ? C30 C31 C41 115.8(2) . . ? C26 C31 C41 122.6(2) . . ? C37 C32 C33 120.2(2) . . ? C37 C32 C27 120.3(2) . . ? C33 C32 C27 119.4(2) . . ? C37 C32 Li6 70.88(16) . . ? C33 C32 Li6 75.51(16) . . ? C27 C32 Li6 128.27(17) . . ? C34 C33 C32 118.8(2) . . ? C34 C33 C38 120.0(2) . . ? C32 C33 C38 121.2(2) . . ? C34 C33 Li6 69.38(17) . . ? C32 C33 Li6 74.57(16) . . ? C38 C33 Li6 126.24(19) . . ? C35 C34 C33 122.2(2) . . ? C35 C34 Li6 69.49(17) . . ? C33 C34 Li6 80.43(17) . . ? C35 C34 H34 118.9 . . ? C33 C34 H34 118.9 . . ? Li6 C34 H34 122.3 . . ? C34 C35 C36 118.0(2) . . ? C34 C35 C39 121.6(2) . . ? C36 C35 C39 120.3(3) . . ? C34 C35 Li6 78.74(18) . . ? C36 C35 Li6 74.07(17) . . ? C39 C35 Li6 114.66(19) . . ? C35 C36 C37 121.5(2) . . ? C35 C36 Li6 73.25(17) . . ? C37 C36 Li6 79.43(17) . . ? C35 C36 H36 119.2 . . ? C37 C36 H36 119.2 . . ? Li6 C36 H36 118.9 . . ? C36 C37 C32 119.2(2) . . ? C36 C37 C40 119.5(2) . . ? C32 C37 C40 121.2(2) . . ? C36 C37 Li6 68.90(16) . . ? C32 C37 Li6 78.74(17) . . ? C40 C37 Li6 119.46(19) . . ? C33 C38 H381 109.5 . . ? C33 C38 H382 109.5 . . ? H381 C38 H382 109.5 . . ? C33 C38 H383 109.5 . . ? H381 C38 H383 109.5 . . ? H382 C38 H383 109.5 . . ? C35 C39 H391 109.5 . . ? C35 C39 H392 109.5 . . ? H391 C39 H392 109.5 . . ? C35 C39 H393 109.5 . . ? H391 C39 H393 109.5 . . ? H392 C39 H393 109.5 . . ? C37 C40 H401 109.5 . . ? C37 C40 H402 109.5 . . ? H401 C40 H402 109.5 . . ? C37 C40 H403 109.5 . . ? H401 C40 H403 109.5 . . ? H402 C40 H403 109.5 . . ? C46 C41 C42 120.0(2) . . ? C46 C41 C31 121.7(2) . . ? C42 C41 C31 118.3(2) . . ? C46 C41 Li12 75.34(17) . . ? C42 C41 Li12 76.71(17) . . ? C31 C41 Li12 122.13(17) . . ? C43 C42 C41 119.2(2) . . ? C43 C42 C47 120.0(2) . . ? C41 C42 C47 120.8(2) . . ? C43 C42 Li12 73.52(17) . . ? C41 C42 Li12 72.67(17) . . ? C47 C42 Li12 126.86(19) . . ? C44 C43 C42 121.7(3) . . ? C44 C43 Li12 73.22(18) . . ? C42 C43 Li12 76.31(17) . . ? C44 C43 H43 119.1 . . ? C42 C43 H43 119.1 . . ? Li12 C43 H43 122.7 . . ? C43 C44 C45 118.3(2) . . ? C43 C44 C48 121.0(3) . . ? C45 C44 C48 120.7(3) . . ? C43 C44 Li12 76.38(18) . . ? C45 C44 Li12 73.84(18) . . ? C48 C44 Li12 121.1(2) . . ? C44 C45 C46 122.0(2) . . ? C44 C45 Li12 75.18(18) . . ? C46 C45 Li12 76.91(17) . . ? C44 C45 H45 119.0 . . ? C46 C45 H45 119.0 . . ? Li12 C45 H45 119.8 . . ? C45 C46 C41 118.5(2) . . ? C45 C46 C49 120.1(2) . . ? C41 C46 C49 121.4(2) . . ? C45 C46 Li12 72.32(17) . . ? C41 C46 Li12 73.92(17) . . ? C49 C46 Li12 125.50(19) . . ? C42 C47 H471 109.5 . . ? C42 C47 H472 109.5 . . ? H471 C47 H472 109.5 . . ? C42 C47 H473 109.5 . . ? H471 C47 H473 109.5 . . ? H472 C47 H473 109.5 . . ? C44 C48 H481 109.5 . . ? C44 C48 H482 109.5 . . ? H481 C48 H482 109.5 . . ? C44 C48 H483 109.5 . . ? H481 C48 H483 109.5 . . ? H482 C48 H483 109.5 . . ? C46 C49 H491 109.5 . . ? C46 C49 H492 109.5 . . ? H491 C49 H492 109.5 . . ? C46 C49 H493 109.5 . . ? H491 C49 H493 109.5 . . ? H492 C49 H493 109.5 . . ? O3 Si3 C51 111.11(10) . . ? O3 Si3 S32 107.99(6) . . ? C51 Si3 S32 112.39(8) . . ? O3 Si3 S31 108.25(7) . . ? C51 Si3 S31 110.04(8) . . ? S32 Si3 S31 106.88(4) . . ? Si3 S31 Li6 129.23(10) . . ? Si3 S31 Li13 77.00(12) . . ? Li6 S31 Li13 129.81(14) . . ? Si3 S31 Li9 87.93(11) . . ? Li6 S31 Li9 75.51(14) . . ? Li13 S31 Li9 62.21(14) . . ? Si3 S31 Li2 68.61(10) . . ? Li6 S31 Li2 64.01(13) . . ? Li13 S31 Li2 136.74(15) . . ? Li9 S31 Li2 90.48(14) . . ? Si3 S32 Li8 121.32(10) . . ? Si3 S32 Li13 77.35(11) . . ? Li8 S32 Li13 120.38(15) . . ? Si3 S32 Li3 68.69(9) . . ? Li8 S32 Li3 62.60(13) . . ? Li13 S32 Li3 137.17(14) . . ? Si3 S32 Li9 79.56(9) . . ? Li8 S32 Li9 70.26(13) . . ? Li13 S32 Li9 57.71(14) . . ? Li3 S32 Li9 90.30(13) . . ? Si3 O3 Li7 154.86(16) . . ? Si3 O3 Li3 99.79(15) . . ? Li7 O3 Li3 91.7(2) . . ? Si3 O3 Li2 99.41(15) . . ? Li7 O3 Li2 93.10(19) . . ? Li3 O3 Li2 122.1(2) . . ? C52 C51 C56 116.2(2) . . ? C52 C51 Si3 121.72(18) . . ? C56 C51 Si3 122.07(18) . . ? C53 C52 C51 121.1(2) . . ? C53 C52 C57 113.3(2) . . ? C51 C52 C57 125.6(2) . . ? C54 C53 C52 121.4(3) . . ? C54 C53 H53 119.3 . . ? C52 C53 H53 119.3 . . ? C53 C54 C55 119.2(3) . . ? C53 C54 H54 120.4 . . ? C55 C54 H54 120.4 . . ? C54 C55 C56 120.7(3) . . ? C54 C55 H55 119.6 . . ? C56 C55 H55 119.6 . . ? C55 C56 C51 121.4(2) . . ? C55 C56 C66 115.5(2) . . ? C51 C56 C66 123.1(2) . . ? C62 C57 C58 119.5(2) . . ? C62 C57 C52 120.2(2) . . ? C58 C57 C52 120.0(2) . . ? C62 C57 Li7 73.03(16) . . ? C58 C57 Li7 73.68(16) . . ? C52 C57 Li7 129.21(18) . . ? C59 C58 C57 119.0(2) . . ? C59 C58 C63 120.4(2) . . ? C57 C58 C63 120.5(2) . . ? C59 C58 Li7 71.27(17) . . ? C57 C58 Li7 75.44(16) . . ? C63 C58 Li7 122.63(19) . . ? C58 C59 C60 122.3(3) . . ? C58 C59 Li7 77.69(17) . . ? C60 C59 Li7 73.21(18) . . ? C58 C59 H59 118.9 . . ? C60 C59 H59 118.9 . . ? Li7 C59 H59 121.3 . . ? C61 C60 C59 118.1(2) . . ? C61 C60 C64 121.3(3) . . ? C59 C60 C64 120.5(3) . . ? C61 C60 Li7 74.83(17) . . ? C59 C60 Li7 75.03(17) . . ? C64 C60 Li7 117.3(2) . . ? C60 C61 C62 121.7(2) . . ? C60 C61 Li7 73.54(17) . . ? C62 C61 Li7 77.06(17) . . ? C60 C61 H61 119.2 . . ? C62 C61 H61 119.2 . . ? Li7 C61 H61 121.4 . . ? C61 C62 C57 119.4(2) . . ? C61 C62 C65 119.3(2) . . ? C57 C62 C65 121.3(2) . . ? C61 C62 Li7 71.49(17) . . ? C57 C62 Li7 76.12(16) . . ? C65 C62 Li7 120.84(19) . . ? C58 C63 H631 109.5 . . ? C58 C63 H632 109.5 . . ? H631 C63 H632 109.5 . . ? C58 C63 H633 109.5 . . ? H631 C63 H633 109.5 . . ? H632 C63 H633 109.5 . . ? C60 C64 H641 109.5 . . ? C60 C64 H642 109.5 . . ? H641 C64 H642 109.5 . . ? C60 C64 H643 109.5 . . ? H641 C64 H643 109.5 . . ? H642 C64 H643 109.5 . . ? C62 C65 H651 109.5 . . ? C62 C65 H652 109.5 . . ? H651 C65 H652 109.5 . . ? C62 C65 H653 109.5 . . ? H651 C65 H653 109.5 . . ? H652 C65 H653 109.5 . . ? C67 C66 C71 119.5(3) . . ? C67 C66 C56 120.6(2) . . ? C71 C66 C56 119.7(2) . . ? C67 C66 Li13 76.86(19) . . ? C71 C66 Li13 76.23(19) . . ? C56 C66 Li13 122.13(19) . . ? C66 C67 C68 119.1(3) . . ? C66 C67 C72 121.0(3) . . ? C68 C67 C72 119.8(3) . . ? C66 C67 Li13 71.76(19) . . ? C68 C67 Li13 74.6(2) . . ? C72 C67 Li13 125.7(2) . . ? C69 C68 C67 122.2(4) . . ? C69 C68 Li13 75.0(2) . . ? C67 C68 Li13 74.40(19) . . ? C69 C68 H68 118.9 . . ? C67 C68 H68 118.9 . . ? Li13 C68 H68 123.1 . . ? C70 C69 C68 117.3(3) . . ? C70 C69 C73 122.2(5) . . ? C68 C69 C73 120.6(5) . . ? C70 C69 Li13 73.7(2) . . ? C68 C69 Li13 74.4(2) . . ? C73 C69 Li13 122.3(3) . . ? C69 C70 C71 123.3(3) . . ? C69 C70 Li13 75.8(2) . . ? C71 C70 Li13 74.62(19) . . ? C69 C70 H70 118.3 . . ? C71 C70 H70 118.3 . . ? Li13 C70 H70 122.5 . . ? C70 C71 C66 118.3(3) . . ? C70 C71 C74 121.0(3) . . ? C66 C71 C74 120.7(3) . . ? C70 C71 Li13 74.2(2) . . ? C66 C71 Li13 72.11(18) . . ? C74 C71 Li13 126.0(2) . . ? C67 C72 H721 109.5 . . ? C67 C72 H722 109.5 . . ? H721 C72 H722 109.5 . . ? C67 C72 H723 109.5 . . ? H721 C72 H723 109.5 . . ? H722 C72 H723 109.5 . . ? C69 C73 H731 109.5 . . ? C69 C73 H732 109.5 . . ? H731 C73 H732 109.5 . . ? C69 C73 H733 109.5 . . ? H731 C73 H733 109.5 . . ? H732 C73 H733 109.5 . . ? C71 C74 H741 109.5 . . ? C71 C74 H742 109.5 . . ? H741 C74 H742 109.5 . . ? C71 C74 H743 109.5 . . ? H741 C74 H743 109.5 . . ? H742 C74 H743 109.5 . . ? O4 Si4 C76 111.68(10) . . ? O4 Si4 S42 108.99(7) . . ? C76 Si4 S42 108.56(8) . . ? O4 Si4 S41 107.11(7) . . ? C76 Si4 S41 113.50(8) . . ? S42 Si4 S41 106.81(4) . . ? Si4 S41 Li14 80.69(13) . . ? Si4 S41 Li5 127.83(10) . . ? Li14 S41 Li5 124.79(15) . . ? Si4 S41 Li4 70.08(10) . . ? Li14 S41 Li4 143.14(16) . . ? Li5 S41 Li4 64.25(13) . . ? Si4 S41 Li10 80.63(11) . . ? Li14 S41 Li10 61.37(15) . . ? Li5 S41 Li10 76.68(15) . . ? Li4 S41 Li10 91.36(14) . . ? Si4 S42 Li10 83.09(11) . . ? Si4 S42 Li7 122.14(10) . . ? Li10 S42 Li7 71.84(14) . . ? Si4 S42 Li3 67.99(9) . . ? Li10 S42 Li3 91.87(14) . . ? Li7 S42 Li3 61.92(13) . . ? Si4 S42 Li14 74.44(10) . . ? Li10 S42 Li14 59.00(14) . . ? Li7 S42 Li14 126.06(14) . . ? Li3 S42 Li14 134.88(14) . . ? Si4 O4 Li8 157.48(17) . . ? Si4 O4 Li3 99.83(16) . . ? Li8 O4 Li3 91.0(2) . . ? Si4 O4 Li4 99.39(15) . . ? Li8 O4 Li4 91.4(2) . . ? Li3 O4 Li4 122.0(2) . . ? C81 C76 C77 116.2(2) . . ? C81 C76 Si4 122.12(18) . . ? C77 C76 Si4 121.57(19) . . ? C78 C77 C76 120.6(3) . . ? C78 C77 C82 114.4(2) . . ? C76 C77 C82 125.0(2) . . ? C79 C78 C77 121.7(3) . . ? C79 C78 H78 119.1 . . ? C77 C78 H78 119.1 . . ? C78 C79 C80 119.2(3) . . ? C78 C79 H79 120.4 . . ? C80 C79 H79 120.4 . . ? C79 C80 C81 120.5(3) . . ? C79 C80 H80 119.8 . . ? C81 C80 H80 119.8 . . ? C80 C81 C76 121.7(3) . . ? C80 C81 C91 113.7(2) . . ? C76 C81 C91 124.5(2) . . ? C87 C82 C83 119.7(3) . . ? C87 C82 C77 119.6(2) . . ? C83 C82 C77 120.5(3) . . ? C87 C82 Li8 74.48(18) . . ? C83 C82 Li8 71.73(18) . . ? C77 C82 Li8 128.92(18) . . ? C84 C83 C82 118.9(3) . . ? C84 C83 C88 120.3(3) . . ? C82 C83 C88 120.8(3) . . ? C84 C83 Li8 69.37(18) . . ? C82 C83 Li8 78.30(18) . . ? C88 C83 Li8 120.8(2) . . ? C85 C84 C83 122.5(3) . . ? C85 C84 Li8 73.24(19) . . ? C83 C84 Li8 79.96(19) . . ? C85 C84 H84 118.8 . . ? C83 C84 H84 118.8 . . ? Li8 C84 H84 118.7 . . ? C84 C85 C86 118.0(3) . . ? C84 C85 C89 120.6(3) . . ? C86 C85 C89 121.4(3) . . ? C84 C85 Li8 75.13(19) . . ? C86 C85 Li8 77.82(18) . . ? C89 C85 Li8 115.0(2) . . ? C85 C86 C87 121.7(3) . . ? C85 C86 Li8 70.81(19) . . ? C87 C86 Li8 80.17(18) . . ? C85 C86 H86 119.2 . . ? C87 C86 H86 119.2 . . ? Li8 C86 H86 120.8 . . ? C86 C87 C82 119.2(3) . . ? C86 C87 C90 120.0(3) . . ? C82 C87 C90 120.7(3) . . ? C86 C87 Li8 69.72(18) . . ? C82 C87 Li8 76.07(17) . . ? C90 C87 Li8 122.78(19) . . ? C83 C88 H881 109.5 . . ? C83 C88 H882 109.5 . . ? H881 C88 H882 109.5 . . ? C83 C88 H883 109.5 . . ? H881 C88 H883 109.5 . . ? H882 C88 H883 109.5 . . ? C85 C89 H891 109.5 . . ? C85 C89 H892 109.5 . . ? H891 C89 H892 109.5 . . ? C85 C89 H893 109.5 . . ? H891 C89 H893 109.5 . . ? H892 C89 H893 109.5 . . ? C87 C90 H901 109.5 . . ? C87 C90 H902 109.5 . . ? H901 C90 H902 109.5 . . ? C87 C90 H903 109.5 . . ? H901 C90 H903 109.5 . . ? H902 C90 H903 109.5 . . ? C96 C91 C92 119.4(2) . . ? C96 C91 C81 119.5(2) . . ? C92 C91 C81 120.7(2) . . ? C96 C91 Li14 77.63(19) . . ? C92 C91 Li14 76.77(18) . . ? C81 C91 Li14 121.9(2) . . ? C93 C92 C91 119.0(3) . . ? C93 C92 C97 120.0(2) . . ? C91 C92 C97 121.0(3) . . ? C93 C92 Li14 77.4(2) . . ? C91 C92 Li14 70.85(17) . . ? C97 C92 Li14 123.9(2) . . ? C92 C93 C94 122.6(3) . . ? C92 C93 Li14 71.70(19) . . ? C94 C93 Li14 76.5(2) . . ? C92 C93 H93 118.7 . . ? C94 C93 H93 118.7 . . ? Li14 C93 H93 124.7 . . ? C93 C94 C95 117.6(3) . . ? C93 C94 C98 121.4(3) . . ? C95 C94 C98 121.0(3) . . ? C93 C94 Li14 73.2(2) . . ? C95 C94 Li14 73.52(19) . . ? C98 C94 Li14 123.1(2) . . ? C94 C95 C96 122.1(3) . . ? C94 C95 Li14 76.18(19) . . ? C96 C95 Li14 72.13(18) . . ? C94 C95 H95 119.0 . . ? C96 C95 H95 119.0 . . ? Li14 C95 H95 124.3 . . ? C95 C96 C91 119.1(2) . . ? C95 C96 C99 119.6(2) . . ? C91 C96 C99 121.3(2) . . ? C95 C96 Li14 76.97(19) . . ? C91 C96 Li14 70.17(18) . . ? C99 C96 Li14 125.31(19) . . ? C92 C97 H971 109.5 . . ? C92 C97 H972 109.5 . . ? H971 C97 H972 109.5 . . ? C92 C97 H973 109.5 . . ? H971 C97 H973 109.5 . . ? H972 C97 H973 109.5 . . ? C94 C98 H981 109.5 . . ? C94 C98 H982 109.5 . . ? H981 C98 H982 109.5 . . ? C94 C98 H983 109.5 . . ? H981 C98 H983 109.5 . . ? H982 C98 H983 109.5 . . ? C96 C99 H991 109.5 . . ? C96 C99 H992 109.5 . . ? H991 C99 H992 109.5 . . ? C96 C99 H993 109.5 . . ? H991 C99 H993 109.5 . . ? H992 C99 H993 109.5 . . ? O2 Li1 O1 139.1(2) . . ? O2 Li1 S21 83.84(15) . . ? O1 Li1 S21 102.80(18) . . ? O2 Li1 S11 101.11(18) . . ? O1 Li1 S11 83.58(15) . . ? S21 Li1 S11 163.92(19) . . ? O2 Li2 O3 157.0(3) . . ? O2 Li2 S22 83.57(15) . . ? O3 Li2 S22 99.31(17) . . ? O2 Li2 S31 98.99(17) . . ? O3 Li2 S31 83.47(15) . . ? S22 Li2 S31 166.69(19) . . ? O3 Li3 O4 140.8(3) . . ? O3 Li3 S32 83.28(15) . . ? O4 Li3 S32 101.20(18) . . ? O3 Li3 S42 101.19(18) . . ? O4 Li3 S42 82.79(15) . . ? S32 Li3 S42 167.51(19) . . ? O1 Li4 O4 152.5(3) . . ? O1 Li4 S41 100.37(17) . . ? O4 Li4 S41 83.28(15) . . ? O1 Li4 S12 83.94(16) . . ? O4 Li4 S12 100.07(17) . . ? S41 Li4 S12 164.03(19) . . ? O1 Li5 C11 119.4(2) . . ? O1 Li5 S41 102.88(18) . . ? C11 Li5 S41 124.87(18) . . ? O1 Li5 S21 104.35(18) . . ? C11 Li5 S21 84.28(14) . . ? S41 Li5 S21 119.25(17) . . ? O1 Li5 C10 136.7(2) . . ? C11 Li5 C10 31.66(10) . . ? S41 Li5 C10 93.23(15) . . ? S21 Li5 C10 102.01(15) . . ? O1 Li5 C12 88.12(17) . . ? C11 Li5 C12 31.46(9) . . ? S41 Li5 C12 138.94(18) . . ? S21 Li5 C12 95.12(14) . . ? C10 Li5 C12 55.66(12) . . ? O1 Li5 C9 115.5(2) . . ? C11 Li5 C9 53.71(12) . . ? S41 Li5 C9 77.66(13) . . ? S21 Li5 C9 132.04(17) . . ? C10 Li5 C9 30.03(9) . . ? C12 Li5 C9 62.12(12) . . ? O1 Li5 C7 74.02(15) . . ? C11 Li5 C7 53.78(11) . . ? S41 Li5 C7 115.75(16) . . ? S21 Li5 C7 123.59(17) . . ? C10 Li5 C7 62.79(12) . . ? C12 Li5 C7 29.73(8) . . ? C9 Li5 C7 51.36(10) . . ? O1 Li5 C8 87.37(17) . . ? C11 Li5 C8 61.93(12) . . ? S41 Li5 C8 88.50(14) . . ? S21 Li5 C8 145.37(17) . . ? C10 Li5 C8 52.73(11) . . ? C12 Li5 C8 52.14(11) . . ? C9 Li5 C8 28.59(8) . . ? C7 Li5 C8 28.52(8) . . ? O2 Li6 C35 140.7(2) . . ? O2 Li6 C36 125.8(2) . . ? C35 Li6 C36 32.68(10) . . ? O2 Li6 S31 103.28(18) . . ? C35 Li6 S31 104.31(16) . . ? C36 Li6 S31 84.54(14) . . ? O2 Li6 S11 104.52(18) . . ? C35 Li6 S11 92.66(15) . . ? C36 Li6 S11 123.93(17) . . ? S31 Li6 S11 108.35(15) . . ? O2 Li6 C34 115.0(2) . . ? C35 Li6 C34 31.77(10) . . ? C36 Li6 C34 56.11(12) . . ? S31 Li6 C34 136.07(18) . . ? S11 Li6 C34 82.93(13) . . ? O2 Li6 C37 94.15(17) . . ? C35 Li6 C37 57.13(12) . . ? C36 Li6 C37 31.68(9) . . ? S31 Li6 C37 92.99(14) . . ? S11 Li6 C37 147.09(18) . . ? C34 Li6 C37 64.54(12) . . ? O2 Li6 C32 76.59(15) . . ? C35 Li6 C32 65.39(12) . . ? C36 Li6 C32 55.09(11) . . ? S31 Li6 C32 120.85(16) . . ? S11 Li6 C32 129.33(17) . . ? C34 Li6 C32 53.90(11) . . ? C37 Li6 C32 30.38(9) . . ? O2 Li6 C33 86.46(17) . . ? C35 Li6 C33 55.58(12) . . ? C36 Li6 C33 64.50(13) . . ? S31 Li6 C33 146.59(17) . . ? S11 Li6 C33 99.67(15) . . ? C34 Li6 C33 30.19(9) . . ? C37 Li6 C33 54.09(11) . . ? C32 Li6 C33 29.92(9) . . ? O3 Li7 S22 103.13(18) . . ? O3 Li7 C60 142.6(2) . . ? S22 Li7 C60 102.66(16) . . ? O3 Li7 C61 124.9(2) . . ? S22 Li7 C61 86.76(14) . . ? C60 Li7 C61 31.63(10) . . ? O3 Li7 C59 119.3(2) . . ? S22 Li7 C59 134.13(18) . . ? C60 Li7 C59 31.77(10) . . ? C61 Li7 C59 55.64(12) . . ? O3 Li7 S42 104.49(18) . . ? S22 Li7 S42 105.44(15) . . ? C60 Li7 S42 94.15(15) . . ? C61 Li7 S42 125.04(17) . . ? C59 Li7 S42 81.37(13) . . ? O3 Li7 C62 93.64(18) . . ? S22 Li7 C62 97.60(15) . . ? C60 Li7 C62 56.36(12) . . ? C61 Li7 C62 31.46(9) . . ? C59 Li7 C62 64.91(13) . . ? S42 Li7 C62 146.26(18) . . ? O3 Li7 C58 89.23(17) . . ? S22 Li7 C58 151.13(18) . . ? C60 Li7 C58 56.24(12) . . ? C61 Li7 C58 65.03(13) . . ? C59 Li7 C58 31.03(9) . . ? S42 Li7 C58 96.30(15) . . ? C62 Li7 C58 55.12(11) . . ? O3 Li7 C57 77.18(16) . . ? S22 Li7 C57 126.47(17) . . ? C60 Li7 C57 65.74(13) . . ? C61 Li7 C57 55.42(11) . . ? C59 Li7 C57 55.12(12) . . ? S42 Li7 C57 126.67(17) . . ? C62 Li7 C57 30.85(9) . . ? C58 Li7 C57 30.89(9) . . ? O4 Li8 S12 104.39(19) . . ? O4 Li8 C85 138.8(2) . . ? S12 Li8 C85 97.61(17) . . ? O4 Li8 S32 105.11(19) . . ? S12 Li8 S32 111.50(16) . . ? C85 Li8 S32 98.40(16) . . ? O4 Li8 C84 120.2(2) . . ? S12 Li8 C84 128.78(19) . . ? C85 Li8 C84 31.62(12) . . ? S32 Li8 C84 81.32(14) . . ? O4 Li8 C86 117.1(2) . . ? S12 Li8 C86 84.08(15) . . ? C85 Li8 C86 31.37(11) . . ? S32 Li8 C86 129.75(18) . . ? C84 Li8 C86 54.85(13) . . ? O4 Li8 C83 89.76(18) . . ? S12 Li8 C83 147.41(19) . . ? C85 Li8 C83 55.54(13) . . ? S32 Li8 C83 92.21(15) . . ? C84 Li8 C83 30.67(11) . . ? C86 Li8 C83 63.39(13) . . ? O4 Li8 C87 87.63(17) . . ? S12 Li8 C87 97.49(15) . . ? C85 Li8 C87 54.87(12) . . ? S32 Li8 C87 143.60(19) . . ? C84 Li8 C87 63.12(13) . . ? C86 Li8 C87 30.11(10) . . ? C83 Li8 C87 53.22(11) . . ? O4 Li8 C82 74.82(16) . . ? S12 Li8 C82 126.02(17) . . ? C85 Li8 C82 64.06(13) . . ? S32 Li8 C82 120.87(17) . . ? C84 Li8 C82 53.77(12) . . ? C86 Li8 C82 53.24(12) . . ? C83 Li8 C82 29.97(9) . . ? C87 Li8 C82 29.45(9) . . ? Cl1 Li9 S12 98.68(15) . . ? Cl1 Li9 S31 99.34(15) . . ? S12 Li9 S31 161.64(19) . . ? Cl1 Li9 S11 99.56(16) . . ? S12 Li9 S11 79.59(12) . . ? S31 Li9 S11 100.79(16) . . ? Cl1 Li9 S32 96.54(15) . . ? S12 Li9 S32 98.60(15) . . ? S31 Li9 S32 75.87(12) . . ? S11 Li9 S32 163.89(17) . . ? Cl2 Li10 S22 102.69(16) . . ? Cl2 Li10 S42 106.52(18) . . ? S22 Li10 S42 106.45(18) . . ? Cl2 Li10 S41 94.99(15) . . ? S22 Li10 S41 157.7(2) . . ? S42 Li10 S41 80.90(13) . . ? Cl2 Li10 S21 90.57(14) . . ? S22 Li10 S21 71.11(11) . . ? S42 Li10 S21 162.74(18) . . ? S41 Li10 S21 95.52(15) . . ? Cl1 Li11 C16 157.2(2) . . ? Cl1 Li11 C17 126.6(2) . . ? C16 Li11 C17 33.09(10) . . ? Cl1 Li11 S11 109.78(18) . . ? C16 Li11 S11 92.34(17) . . ? C17 Li11 S11 123.3(2) . . ? Cl1 Li11 C18 100.35(18) . . ? C16 Li11 C18 56.84(13) . . ? C17 Li11 C18 31.57(10) . . ? S11 Li11 C18 147.5(2) . . ? Cl1 Li11 C21 141.6(2) . . ? C16 Li11 C21 31.95(10) . . ? C17 Li11 C21 56.68(13) . . ? S11 Li11 C21 84.38(16) . . ? C18 Li11 C21 64.06(13) . . ? Cl1 Li11 C20 112.07(19) . . ? C16 Li11 C20 55.18(13) . . ? C17 Li11 C20 64.13(14) . . ? S11 Li11 C20 102.88(19) . . ? C18 Li11 C20 52.82(12) . . ? C21 Li11 C20 30.02(10) . . ? Cl1 Li11 S12 97.45(17) . . ? C16 Li11 S12 91.55(16) . . ? C17 Li11 S12 85.81(16) . . ? S11 Li11 S12 80.59(13) . . ? C18 Li11 S12 107.86(19) . . ? C21 Li11 S12 120.44(18) . . ? C20 Li11 S12 146.44(19) . . ? Cl1 Li11 C19 94.32(17) . . ? C16 Li11 C19 65.50(14) . . ? C17 Li11 C19 55.18(12) . . ? S11 Li11 C19 132.3(2) . . ? C18 Li11 C19 29.82(9) . . ? C21 Li11 C19 54.03(12) . . ? C20 Li11 C19 29.60(10) . . ? S12 Li11 C19 137.7(2) . . ? Cl2 Li12 S21 114.85(18) . . ? Cl2 Li12 C45 97.70(17) . . ? S21 Li12 C45 145.1(2) . . ? Cl2 Li12 S22 101.22(17) . . ? S21 Li12 S22 84.16(13) . . ? C45 Li12 S22 102.19(18) . . ? Cl2 Li12 C44 92.32(16) . . ? S21 Li12 C44 129.9(2) . . ? C45 Li12 C44 30.98(10) . . ? S22 Li12 C44 133.0(2) . . ? Cl2 Li12 C41 152.4(2) . . ? S21 Li12 C41 92.27(15) . . ? C45 Li12 C41 54.69(12) . . ? S22 Li12 C41 85.98(14) . . ? C44 Li12 C41 64.55(13) . . ? Cl2 Li12 C43 112.53(18) . . ? S21 Li12 C43 99.67(17) . . ? C45 Li12 C43 53.93(12) . . ? S22 Li12 C43 140.04(19) . . ? C44 Li12 C43 30.40(10) . . ? C41 Li12 C43 54.26(11) . . ? Cl2 Li12 C46 123.6(2) . . ? S21 Li12 C46 121.37(18) . . ? C45 Li12 C46 30.77(10) . . ? S22 Li12 C46 80.61(14) . . ? C44 Li12 C46 55.10(12) . . ? C41 Li12 C46 30.74(9) . . ? C43 Li12 C46 63.34(13) . . ? Cl2 Li12 C42 142.7(2) . . ? S21 Li12 C42 82.62(14) . . ? C45 Li12 C42 63.29(13) . . ? S22 Li12 C42 113.67(17) . . ? C44 Li12 C42 54.33(12) . . ? C41 Li12 C42 30.62(9) . . ? C43 Li12 C42 30.17(9) . . ? C46 Li12 C42 54.16(11) . . ? Cl1 Li13 S32 110.01(18) . . ? Cl1 Li13 C66 155.8(2) . . ? S32 Li13 C66 92.14(17) . . ? Cl1 Li13 S31 102.52(18) . . ? S32 Li13 S31 83.09(14) . . ? C66 Li13 S31 89.31(15) . . ? Cl1 Li13 C70 107.83(19) . . ? S32 Li13 C70 103.3(2) . . ? C66 Li13 C70 55.72(13) . . ? S31 Li13 C70 144.3(2) . . ? Cl1 Li13 C71 138.3(2) . . ? S32 Li13 C71 83.95(17) . . ? C66 Li13 C71 31.66(10) . . ? S31 Li13 C71 118.43(18) . . ? C70 Li13 C71 31.15(12) . . ? Cl1 Li13 C67 128.6(2) . . ? S32 Li13 C67 121.37(19) . . ? C66 Li13 C67 31.39(10) . . ? S31 Li13 C67 82.59(15) . . ? C70 Li13 C67 63.92(15) . . ? C71 Li13 C67 55.34(13) . . ? Cl1 Li13 C68 100.77(19) . . ? S32 Li13 C68 146.7(2) . . ? C66 Li13 C68 55.63(13) . . ? S31 Li13 C68 102.8(2) . . ? C70 Li13 C68 53.64(16) . . ? C71 Li13 C68 64.22(15) . . ? C67 Li13 C68 31.02(11) . . ? Cl1 Li13 C69 91.02(17) . . ? S32 Li13 C69 133.6(2) . . ? C66 Li13 C69 65.98(14) . . ? S31 Li13 C69 133.4(2) . . ? C70 Li13 C69 30.46(14) . . ? C71 Li13 C69 55.58(15) . . ? C67 Li13 C69 55.42(14) . . ? C68 Li13 C69 30.61(14) . . ? Cl2 Li14 C91 160.8(2) . . ? Cl2 Li14 S41 102.28(18) . . ? C91 Li14 S41 94.22(17) . . ? Cl2 Li14 C92 133.0(2) . . ? C91 Li14 C92 32.37(10) . . ? S41 Li14 C92 124.7(2) . . ? Cl2 Li14 C96 139.2(3) . . ? C91 Li14 C96 32.20(10) . . ? S41 Li14 C96 84.92(16) . . ? C92 Li14 C96 56.46(12) . . ? Cl2 Li14 C93 105.69(19) . . ? C91 Li14 C93 56.02(13) . . ? S41 Li14 C93 148.4(2) . . ? C92 Li14 C93 30.89(11) . . ? C96 Li14 C93 64.28(14) . . ? Cl2 Li14 C95 109.9(2) . . ? C91 Li14 C95 56.07(13) . . ? S41 Li14 C95 102.94(19) . . ? C92 Li14 C95 64.55(14) . . ? C96 Li14 C95 30.90(10) . . ? C93 Li14 C95 53.56(13) . . ? Cl2 Li14 C94 95.30(18) . . ? C91 Li14 C94 66.01(14) . . ? S41 Li14 C94 133.0(2) . . ? C92 Li14 C94 55.29(13) . . ? C96 Li14 C94 55.15(13) . . ? C93 Li14 C94 30.31(10) . . ? C95 Li14 C94 30.31(10) . . ? Cl2 Li14 S42 103.16(18) . . ? C91 Li14 S42 89.15(17) . . ? S41 Li14 S42 80.11(14) . . ? C92 Li14 S42 84.91(17) . . ? C96 Li14 S42 117.67(19) . . ? C93 Li14 S42 107.11(19) . . ? C95 Li14 S42 145.1(2) . . ? C94 Li14 S42 137.4(2) . . ? Li11 Cl1 Li13 134.76(16) . . ? Li11 Cl1 Li9 67.71(16) . . ? Li13 Cl1 Li9 67.17(15) . . ? Li14 Cl2 Li12 135.18(16) . . ? Li14 Cl2 Li10 66.94(16) . . ? Li12 Cl2 Li10 69.10(15) . . ? C112 C111 C116 119.9(3) . . ? C112 C111 H111 120.0 . . ? C116 C111 H111 120.0 . . ? C113 C112 C111 119.9(3) . . ? C113 C112 H112 120.0 . . ? C111 C112 H112 120.0 . . ? C112 C113 C114 120.1(3) . . ? C112 C113 H113 119.9 . . ? C114 C113 H113 119.9 . . ? C115 C114 C113 120.1(3) . . ? C115 C114 H114 119.9 . . ? C113 C114 H114 119.9 . . ? C114 C115 C116 120.3(3) . . ? C114 C115 H115 119.9 . . ? C116 C115 H115 119.9 . . ? C115 C116 C111 119.7(3) . . ? C115 C116 H116 120.2 . . ? C111 C116 H116 120.2 . . ? C216 C211 C212 119.7(3) . . ? C216 C211 H211 120.2 . . ? C212 C211 H211 120.2 . . ? C213 C212 C211 120.3(3) . . ? C213 C212 H212 119.8 . . ? C211 C212 H212 119.8 . . ? C212 C213 C214 119.8(3) . . ? C212 C213 H213 120.1 . . ? C214 C213 H213 120.1 . . ? C213 C214 C215 119.9(3) . . ? C213 C214 H214 120.0 . . ? C215 C214 H214 120.0 . . ? C216 C215 C214 119.7(3) . . ? C216 C215 H215 120.1 . . ? C214 C215 H215 120.1 . . ? C211 C216 C215 120.6(3) . . ? C211 C216 H216 119.7 . . ? C215 C216 H216 119.7 . . ? C312 C311 C316 120.4(3) . . ? C312 C311 H311 119.8 . . ? C316 C311 H311 119.8 . . ? C313 C312 C311 119.9(3) . . ? C313 C312 H312 120.0 . . ? C311 C312 H312 120.0 . . ? C312 C313 C314 120.0(3) . . ? C312 C313 H313 120.0 . . ? C314 C313 H313 120.0 . . ? C315 C314 C313 119.6(3) . . ? C315 C314 H314 120.2 . . ? C313 C314 H314 120.2 . . ? C316 C315 C314 119.9(3) . . ? C316 C315 H315 120.0 . . ? C314 C315 H315 120.0 . . ? C311 C316 C315 120.1(3) . . ? C311 C316 H316 120.0 . . ? C315 C316 H316 120.0 . . ? C412 C411 C416 120.0 . . ? C412 C411 H411 120.0 . . ? C416 C411 H411 120.0 . . ? C413 C412 C411 120.0 . . ? C413 C412 H412 120.0 . . ? C411 C412 H412 120.0 . . ? C412 C413 C414 120.0 . . ? C412 C413 H413 120.0 . . ? C414 C413 H413 120.0 . . ? C415 C414 C413 120.0 . . ? C415 C414 H414 120.0 . . ? C413 C414 H414 120.0 . . ? C414 C415 C416 120.0 . . ? C414 C415 H415 120.0 . . ? C416 C415 H415 120.0 . . ? C415 C416 C411 120.0 . . ? C415 C416 H416 120.0 . . ? C411 C416 H416 120.0 . . ? C512 C511 C516 120.0 . . ? C512 C511 H511 120.0 . . ? C516 C511 H511 120.0 . . ? C513 C512 C511 120.0 . . ? C513 C512 H512 120.0 . . ? C511 C512 H512 120.0 . . ? C512 C513 C514 120.0 . . ? C512 C513 H513 120.0 . . ? C514 C513 H513 120.0 . . ? C513 C514 C515 120.0 . . ? C513 C514 H514 120.0 . . ? C515 C514 H514 120.0 . . ? C516 C515 C514 120.0 . . ? C516 C515 H515 120.0 . . ? C514 C515 H515 120.0 . . ? C515 C516 C511 120.0 . . ? C515 C516 H516 120.0 . . ? C511 C516 H516 120.0 . . ? C612 C611 C616 120.0 . . ? C612 C611 H611 120.0 . . ? C616 C611 H611 120.0 . . ? C611 C612 C613 120.0 . . ? C611 C612 H612 120.0 . . ? C613 C612 H612 120.0 . . ? C614 C613 C612 120.0 . . ? C614 C613 H613 120.0 . . ? C612 C613 H613 120.0 . . ? C613 C614 C615 120.0 . . ? C613 C614 H614 120.0 . . ? C615 C614 H614 120.0 . . ? C616 C615 C614 120.0 . . ? C616 C615 H615 120.0 . . ? C614 C615 H615 120.0 . . ? C615 C616 C611 120.0 . . ? C615 C616 H616 120.0 . . ? C611 C616 H616 120.0 . . ? C712 C711 C716 120.0 . . ? C712 C711 H711 120.0 . . ? C716 C711 H711 120.0 . . ? C711 C712 C713 120.0 . . ? C711 C712 H712 120.0 . . ? C713 C712 H712 120.0 . . ? C714 C713 C712 120.0 . . ? C714 C713 H713 120.0 . . ? C712 C713 H713 120.0 . . ? C713 C714 C715 120.0 . . ? C713 C714 H714 120.0 . . ? C715 C714 H714 120.0 . . ? C716 C715 C714 120.0 . . ? C716 C715 H715 120.0 . . ? C714 C715 H715 120.0 . . ? C715 C716 C711 120.0 . . ? C715 C716 H716 120.0 . . ? C711 C716 H716 120.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Si1 S11 Li11 -152.98(13) . . . . ? C1 Si1 S11 Li11 83.36(14) . . . . ? S12 Si1 S11 Li11 -36.69(12) . . . . ? O1 Si1 S11 Li6 -29.56(14) . . . . ? C1 Si1 S11 Li6 -153.22(14) . . . . ? S12 Si1 S11 Li6 86.73(12) . . . . ? O1 Si1 S11 Li1 4.79(12) . . . . ? C1 Si1 S11 Li1 -118.87(13) . . . . ? S12 Si1 S11 Li1 121.08(11) . . . . ? O1 Si1 S11 Li9 -91.21(11) . . . . ? C1 Si1 S11 Li9 145.13(12) . . . . ? S12 Si1 S11 Li9 25.08(10) . . . . ? O1 Si1 S12 Li8 22.22(14) . . . . ? C1 Si1 S12 Li8 144.93(15) . . . . ? S11 Si1 S12 Li8 -94.00(13) . . . . ? O1 Si1 S12 Li4 -4.33(12) . . . . ? C1 Si1 S12 Li4 118.39(13) . . . . ? S11 Si1 S12 Li4 -120.55(11) . . . . ? O1 Si1 S12 Li9 89.74(12) . . . . ? C1 Si1 S12 Li9 -147.54(13) . . . . ? S11 Si1 S12 Li9 -26.48(11) . . . . ? O1 Si1 S12 Li11 150.32(12) . . . . ? C1 Si1 S12 Li11 -86.96(13) . . . . ? S11 Si1 S12 Li11 34.10(10) . . . . ? C1 Si1 O1 Li5 3.6(5) . . . . ? S11 Si1 O1 Li5 -119.5(4) . . . . ? S12 Si1 O1 Li5 124.8(4) . . . . ? C1 Si1 O1 Li4 -115.68(16) . . . . ? S11 Si1 O1 Li4 121.21(14) . . . . ? S12 Si1 O1 Li4 5.50(15) . . . . ? C1 Si1 O1 Li1 117.02(16) . . . . ? S11 Si1 O1 Li1 -6.09(15) . . . . ? S12 Si1 O1 Li1 -121.80(14) . . . . ? O1 Si1 C1 C2 3.9(2) . . . . yes S11 Si1 C1 C2 125.12(17) . . . . ? S12 Si1 C1 C2 -116.33(18) . . . . ? O1 Si1 C1 C6 -178.18(17) . . . . yes S11 Si1 C1 C6 -57.0(2) . . . . ? S12 Si1 C1 C6 61.6(2) . . . . ? C6 C1 C2 C3 -1.5(3) . . . . ? Si1 C1 C2 C3 176.54(18) . . . . ? C6 C1 C2 C7 178.6(2) . . . . ? Si1 C1 C2 C7 -3.4(3) . . . . ? C1 C2 C3 C4 0.5(4) . . . . ? C7 C2 C3 C4 -179.6(2) . . . . ? C2 C3 C4 C5 0.7(4) . . . . ? C3 C4 C5 C6 -0.8(4) . . . . ? C4 C5 C6 C1 -0.3(4) . . . . ? C4 C5 C6 C16 179.2(2) . . . . ? C2 C1 C6 C5 1.4(3) . . . . ? Si1 C1 C6 C5 -176.64(19) . . . . ? C2 C1 C6 C16 -178.0(2) . . . . ? Si1 C1 C6 C16 3.9(3) . . . . ? C3 C2 C7 C8 -81.5(3) . . . . ? C1 C2 C7 C8 98.4(3) . . . . yes C3 C2 C7 C12 93.9(3) . . . . ? C1 C2 C7 C12 -86.2(3) . . . . ? C3 C2 C7 Li5 179.02(19) . . . . ? C1 C2 C7 Li5 -1.1(3) . . . . ? C12 C7 C8 C9 0.6(3) . . . . ? C2 C7 C8 C9 176.0(2) . . . . ? Li5 C7 C8 C9 -55.7(2) . . . . ? C12 C7 C8 C13 178.4(2) . . . . ? C2 C7 C8 C13 -6.2(3) . . . . ? Li5 C7 C8 C13 122.0(2) . . . . ? C12 C7 C8 Li5 56.3(2) . . . . ? C2 C7 C8 Li5 -128.2(2) . . . . ? C7 C8 C9 C10 0.0(4) . . . . ? C13 C8 C9 C10 -177.8(2) . . . . ? Li5 C8 C9 C10 -57.0(2) . . . . ? C7 C8 C9 Li5 57.0(2) . . . . ? C13 C8 C9 Li5 -120.8(2) . . . . ? C8 C9 C10 C11 -0.2(4) . . . . ? Li5 C9 C10 C11 -63.2(2) . . . . ? C8 C9 C10 C14 178.8(2) . . . . ? Li5 C9 C10 C14 115.9(3) . . . . ? C8 C9 C10 Li5 62.9(2) . . . . ? C9 C10 C11 C12 -0.1(4) . . . . ? C14 C10 C11 C12 -179.2(2) . . . . ? Li5 C10 C11 C12 -69.2(2) . . . . ? C9 C10 C11 Li5 69.1(2) . . . . ? C14 C10 C11 Li5 -109.9(2) . . . . ? C10 C11 C12 C7 0.7(4) . . . . ? Li5 C11 C12 C7 -67.3(2) . . . . ? C10 C11 C12 C15 178.9(2) . . . . ? Li5 C11 C12 C15 110.9(2) . . . . ? C10 C11 C12 Li5 68.0(2) . . . . ? C8 C7 C12 C11 -0.9(3) . . . . ? C2 C7 C12 C11 -176.4(2) . . . . ? Li5 C7 C12 C11 60.3(2) . . . . ? C8 C7 C12 C15 -179.1(2) . . . . ? C2 C7 C12 C15 5.4(3) . . . . ? Li5 C7 C12 C15 -117.9(2) . . . . ? C8 C7 C12 Li5 -61.3(2) . . . . ? C2 C7 C12 Li5 123.3(2) . . . . ? C5 C6 C16 C21 -86.9(3) . . . . ? C1 C6 C16 C21 92.5(3) . . . . ? C5 C6 C16 C17 84.6(3) . . . . ? C1 C6 C16 C17 -95.9(3) . . . . yes C5 C6 C16 Li11 175.4(2) . . . . ? C1 C6 C16 Li11 -5.1(3) . . . . ? C21 C16 C17 C18 -4.4(4) . . . . ? C6 C16 C17 C18 -176.0(2) . . . . ? Li11 C16 C17 C18 65.4(2) . . . . ? C21 C16 C17 C22 174.1(2) . . . . ? C6 C16 C17 C22 2.6(4) . . . . ? Li11 C16 C17 C22 -116.1(3) . . . . ? C21 C16 C17 Li11 -69.8(2) . . . . ? C6 C16 C17 Li11 118.6(2) . . . . ? C16 C17 C18 C19 1.6(4) . . . . ? C22 C17 C18 C19 -176.9(2) . . . . ? Li11 C17 C18 C19 63.4(3) . . . . ? C16 C17 C18 Li11 -61.8(2) . . . . ? C22 C17 C18 Li11 119.6(3) . . . . ? C17 C18 C19 C20 1.0(4) . . . . ? Li11 C18 C19 C20 59.3(3) . . . . ? C17 C18 C19 C23 -178.4(3) . . . . ? Li11 C18 C19 C23 -120.1(3) . . . . ? C17 C18 C19 Li11 -58.3(3) . . . . ? C18 C19 C20 C21 -0.8(4) . . . . ? C23 C19 C20 C21 178.6(3) . . . . ? Li11 C19 C20 C21 56.0(3) . . . . ? C18 C19 C20 Li11 -56.8(2) . . . . ? C23 C19 C20 Li11 122.6(3) . . . . ? C19 C20 C21 C16 -2.0(4) . . . . ? Li11 C20 C21 C16 56.3(2) . . . . ? C19 C20 C21 C24 177.1(2) . . . . ? Li11 C20 C21 C24 -124.5(3) . . . . ? C19 C20 C21 Li11 -58.3(3) . . . . ? C17 C16 C21 C20 4.6(4) . . . . ? C6 C16 C21 C20 176.2(2) . . . . ? Li11 C16 C21 C20 -62.2(2) . . . . ? C17 C16 C21 C24 -174.5(2) . . . . ? C6 C16 C21 C24 -2.9(3) . . . . ? Li11 C16 C21 C24 118.7(2) . . . . ? C17 C16 C21 Li11 66.8(2) . . . . ? C6 C16 C21 Li11 -121.6(2) . . . . ? O2 Si2 S21 Li12 -148.03(12) . . . . ? C26 Si2 S21 Li12 87.90(13) . . . . ? S22 Si2 S21 Li12 -32.51(11) . . . . ? O2 Si2 S21 Li1 0.60(12) . . . . ? C26 Si2 S21 Li1 -123.47(13) . . . . ? S22 Si2 S21 Li1 116.13(11) . . . . ? O2 Si2 S21 Li5 -39.88(13) . . . . ? C26 Si2 S21 Li5 -163.95(13) . . . . ? S22 Si2 S21 Li5 75.64(12) . . . . ? O2 Si2 S21 Li10 -92.05(10) . . . . ? C26 Si2 S21 Li10 143.88(12) . . . . ? S22 Si2 S21 Li10 23.47(9) . . . . ? O2 Si2 S22 Li10 84.81(12) . . . . ? C26 Si2 S22 Li10 -154.73(13) . . . . ? S21 Si2 S22 Li10 -30.62(11) . . . . ? O2 Si2 S22 Li7 10.95(15) . . . . ? C26 Si2 S22 Li7 131.42(15) . . . . ? S21 Si2 S22 Li7 -104.48(13) . . . . ? O2 Si2 S22 Li2 -5.90(12) . . . . ? C26 Si2 S22 Li2 114.56(13) . . . . ? S21 Si2 S22 Li2 -121.33(11) . . . . ? O2 Si2 S22 Li12 146.68(12) . . . . ? C26 Si2 S22 Li12 -92.85(13) . . . . ? S21 Si2 S22 Li12 31.25(10) . . . . ? C26 Si2 O2 Li6 11.5(4) . . . . ? S21 Si2 O2 Li6 -114.4(4) . . . . ? S22 Si2 O2 Li6 130.1(4) . . . . ? C26 Si2 O2 Li2 -110.95(16) . . . . ? S21 Si2 O2 Li2 123.12(14) . . . . ? S22 Si2 O2 Li2 7.68(15) . . . . ? C26 Si2 O2 Li1 125.16(16) . . . . ? S21 Si2 O2 Li1 -0.77(15) . . . . ? S22 Si2 O2 Li1 -116.21(14) . . . . ? S21 Si2 C26 C31 -64.6(2) . . . . ? S22 Si2 C26 C31 55.3(2) . . . . ? O2 Si2 C26 C27 -2.6(2) . . . . yes O2 Si2 C26 C31 173.44(17) . . . . yes S21 Si2 C26 C27 119.44(18) . . . . ? S22 Si2 C26 C27 -120.69(18) . . . . ? C31 C26 C27 C28 -2.3(3) . . . . ? Si2 C26 C27 C28 173.84(19) . . . . ? C31 C26 C27 C32 174.8(2) . . . . ? Si2 C26 C27 C32 -9.1(3) . . . . ? C26 C27 C28 C29 0.6(4) . . . . ? C32 C27 C28 C29 -176.7(2) . . . . ? C27 C28 C29 C30 1.2(4) . . . . ? C28 C29 C30 C31 -1.3(4) . . . . ? C29 C30 C31 C26 -0.6(4) . . . . ? C29 C30 C31 C41 175.5(2) . . . . ? C27 C26 C31 C30 2.3(3) . . . . ? Si2 C26 C31 C30 -173.89(19) . . . . ? C27 C26 C31 C41 -173.5(2) . . . . ? Si2 C26 C31 C41 10.3(3) . . . . ? C28 C27 C32 C37 -77.7(3) . . . . ? C26 C27 C32 C37 105.1(3) . . . . ? C28 C27 C32 C33 99.1(3) . . . . ? C26 C27 C32 C33 -78.2(3) . . . . yes C28 C27 C32 Li6 -166.4(2) . . . . ? C26 C27 C32 Li6 16.3(4) . . . . ? C37 C32 C33 C34 -1.9(3) . . . . ? C27 C32 C33 C34 -178.6(2) . . . . ? Li6 C32 C33 C34 55.3(2) . . . . ? C37 C32 C33 C38 179.4(2) . . . . ? C27 C32 C33 C38 2.7(3) . . . . ? Li6 C32 C33 C38 -123.4(2) . . . . ? C37 C32 C33 Li6 -57.2(2) . . . . ? C27 C32 C33 Li6 126.1(2) . . . . ? C32 C33 C34 C35 0.3(4) . . . . ? C38 C33 C34 C35 179.0(2) . . . . ? Li6 C33 C34 C35 58.2(2) . . . . ? C32 C33 C34 Li6 -57.9(2) . . . . ? C38 C33 C34 Li6 120.8(2) . . . . ? C33 C34 C35 C36 1.4(4) . . . . ? Li6 C34 C35 C36 65.0(2) . . . . ? C33 C34 C35 C39 -175.7(2) . . . . ? Li6 C34 C35 C39 -112.1(2) . . . . ? C33 C34 C35 Li6 -63.5(2) . . . . ? C34 C35 C36 C37 -1.7(4) . . . . ? C39 C35 C36 C37 175.4(2) . . . . ? Li6 C35 C36 C37 65.8(2) . . . . ? C34 C35 C36 Li6 -67.5(2) . . . . ? C39 C35 C36 Li6 109.6(2) . . . . ? C35 C36 C37 C32 0.2(4) . . . . ? Li6 C36 C37 C32 62.9(2) . . . . ? C35 C36 C37 C40 -175.5(2) . . . . ? Li6 C36 C37 C40 -112.8(2) . . . . ? C35 C36 C37 Li6 -62.7(2) . . . . ? C33 C32 C37 C36 1.6(3) . . . . ? C27 C32 C37 C36 178.3(2) . . . . ? Li6 C32 C37 C36 -57.9(2) . . . . ? C33 C32 C37 C40 177.2(2) . . . . ? C27 C32 C37 C40 -6.1(3) . . . . ? Li6 C32 C37 C40 117.8(2) . . . . ? C33 C32 C37 Li6 59.5(2) . . . . ? C27 C32 C37 Li6 -123.8(2) . . . . ? C30 C31 C41 C46 83.2(3) . . . . ? C26 C31 C41 C46 -100.8(3) . . . . ? C30 C31 C41 C42 -93.1(3) . . . . ? C26 C31 C41 C42 83.0(3) . . . . yes C30 C31 C41 Li12 175.3(2) . . . . ? C26 C31 C41 Li12 -8.7(3) . . . . ? C46 C41 C42 C43 5.1(3) . . . . ? C31 C41 C42 C43 -178.6(2) . . . . ? Li12 C41 C42 C43 -59.0(2) . . . . ? C46 C41 C42 C47 -172.8(2) . . . . ? C31 C41 C42 C47 3.5(3) . . . . ? Li12 C41 C42 C47 123.1(2) . . . . ? C46 C41 C42 Li12 64.1(2) . . . . ? C31 C41 C42 Li12 -119.6(2) . . . . ? C41 C42 C43 C44 -1.4(4) . . . . ? C47 C42 C43 C44 176.5(2) . . . . ? Li12 C42 C43 C44 -60.0(2) . . . . ? C41 C42 C43 Li12 58.6(2) . . . . ? C47 C42 C43 Li12 -123.5(2) . . . . ? C42 C43 C44 C45 -1.4(4) . . . . ? Li12 C43 C44 C45 -62.9(2) . . . . ? C42 C43 C44 C48 179.8(2) . . . . ? Li12 C43 C44 C48 118.3(3) . . . . ? C42 C43 C44 Li12 61.5(2) . . . . ? C43 C44 C45 C46 0.4(4) . . . . ? C48 C44 C45 C46 179.3(2) . . . . ? Li12 C44 C45 C46 -63.8(2) . . . . ? C43 C44 C45 Li12 64.2(2) . . . . ? C48 C44 C45 Li12 -116.9(3) . . . . ? C44 C45 C46 C41 3.2(4) . . . . ? Li12 C45 C46 C41 -59.7(2) . . . . ? C44 C45 C46 C49 -175.8(2) . . . . ? Li12 C45 C46 C49 121.3(2) . . . . ? C44 C45 C46 Li12 62.9(2) . . . . ? C42 C41 C46 C45 -6.0(3) . . . . ? C31 C41 C46 C45 177.9(2) . . . . ? Li12 C41 C46 C45 58.9(2) . . . . ? C42 C41 C46 C49 173.0(2) . . . . ? C31 C41 C46 C49 -3.2(3) . . . . ? Li12 C41 C46 C49 -122.2(2) . . . . ? C42 C41 C46 Li12 -64.9(2) . . . . ? C31 C41 C46 Li12 119.0(2) . . . . ? O3 Si3 S31 Li6 18.15(14) . . . . ? C51 Si3 S31 Li6 139.74(14) . . . . ? S32 Si3 S31 Li6 -97.95(13) . . . . ? O3 Si3 S31 Li13 149.42(12) . . . . ? C51 Si3 S31 Li13 -88.98(13) . . . . ? S32 Si3 S31 Li13 33.32(11) . . . . ? O3 Si3 S31 Li9 87.49(12) . . . . ? C51 Si3 S31 Li9 -150.91(13) . . . . ? S32 Si3 S31 Li9 -28.61(10) . . . . ? O3 Si3 S31 Li2 -3.84(12) . . . . ? C51 Si3 S31 Li2 117.76(13) . . . . ? S32 Si3 S31 Li2 -119.94(11) . . . . ? O3 Si3 S32 Li8 -31.70(14) . . . . ? C51 Si3 S32 Li8 -154.61(14) . . . . ? S31 Si3 S32 Li8 84.57(13) . . . . ? O3 Si3 S32 Li13 -149.74(13) . . . . ? C51 Si3 S32 Li13 87.35(14) . . . . ? S31 Si3 S32 Li13 -33.47(11) . . . . ? O3 Si3 S32 Li3 3.68(12) . . . . ? C51 Si3 S32 Li3 -119.23(13) . . . . ? S31 Si3 S32 Li3 119.95(11) . . . . ? O3 Si3 S32 Li9 -90.77(11) . . . . ? C51 Si3 S32 Li9 146.32(12) . . . . ? S31 Si3 S32 Li9 25.50(9) . . . . ? C51 Si3 O3 Li7 2.9(4) . . . . ? S32 Si3 O3 Li7 -120.8(4) . . . . ? S31 Si3 O3 Li7 123.8(4) . . . . ? C51 Si3 O3 Li3 118.90(16) . . . . ? S32 Si3 O3 Li3 -4.79(16) . . . . ? S31 Si3 O3 Li3 -120.17(14) . . . . ? C51 Si3 O3 Li2 -115.97(16) . . . . ? S32 Si3 O3 Li2 120.34(14) . . . . ? S31 Si3 O3 Li2 4.96(15) . . . . ? O3 Si3 C51 C52 -1.6(2) . . . . yes S32 Si3 C51 C52 119.57(18) . . . . ? S31 Si3 C51 C52 -121.44(18) . . . . ? O3 Si3 C51 C56 176.68(18) . . . . yes S32 Si3 C51 C56 -62.2(2) . . . . ? S31 Si3 C51 C56 56.8(2) . . . . ? C56 C51 C52 C53 -1.0(4) . . . . ? Si3 C51 C52 C53 177.4(2) . . . . ? C56 C51 C52 C57 178.6(2) . . . . ? Si3 C51 C52 C57 -3.0(3) . . . . ? C51 C52 C53 C54 -0.1(4) . . . . ? C57 C52 C53 C54 -179.8(3) . . . . ? C52 C53 C54 C55 0.7(5) . . . . ? C53 C54 C55 C56 -0.1(5) . . . . ? C54 C55 C56 C51 -1.1(4) . . . . ? C54 C55 C56 C66 177.9(3) . . . . ? C52 C51 C56 C55 1.6(3) . . . . ? Si3 C51 C56 C55 -176.7(2) . . . . ? C52 C51 C56 C66 -177.3(2) . . . . ? Si3 C51 C56 C66 4.3(3) . . . . ? C53 C52 C57 C62 -81.1(3) . . . . ? C51 C52 C57 C62 99.3(3) . . . . ? C53 C52 C57 C58 93.6(3) . . . . ? C51 C52 C57 C58 -86.0(3) . . . . yes C53 C52 C57 Li7 -173.3(2) . . . . ? C51 C52 C57 Li7 7.0(4) . . . . ? C62 C57 C58 C59 -0.5(4) . . . . ? C52 C57 C58 C59 -175.3(2) . . . . ? Li7 C57 C58 C59 58.4(2) . . . . ? C62 C57 C58 C63 -178.5(2) . . . . ? C52 C57 C58 C63 6.7(4) . . . . ? Li7 C57 C58 C63 -119.6(2) . . . . ? C62 C57 C58 Li7 -59.0(2) . . . . ? C52 C57 C58 Li7 126.3(2) . . . . ? C57 C58 C59 C60 0.3(4) . . . . ? C63 C58 C59 C60 178.3(2) . . . . ? Li7 C58 C59 C60 60.8(2) . . . . ? C57 C58 C59 Li7 -60.5(2) . . . . ? C63 C58 C59 Li7 117.5(2) . . . . ? C58 C59 C60 C61 0.2(4) . . . . ? Li7 C59 C60 C61 63.3(2) . . . . ? C58 C59 C60 C64 -176.2(2) . . . . ? Li7 C59 C60 C64 -113.2(3) . . . . ? C58 C59 C60 Li7 -63.0(2) . . . . ? C59 C60 C61 C62 -0.5(4) . . . . ? C64 C60 C61 C62 175.8(2) . . . . ? Li7 C60 C61 C62 62.8(2) . . . . ? C59 C60 C61 Li7 -63.4(2) . . . . ? C64 C60 C61 Li7 113.0(3) . . . . ? C60 C61 C62 C57 0.3(4) . . . . ? Li7 C61 C62 C57 61.4(2) . . . . ? C60 C61 C62 C65 -176.7(2) . . . . ? Li7 C61 C62 C65 -115.6(2) . . . . ? C60 C61 C62 Li7 -61.1(2) . . . . ? C58 C57 C62 C61 0.3(3) . . . . ? C52 C57 C62 C61 175.0(2) . . . . ? Li7 C57 C62 C61 -59.0(2) . . . . ? C58 C57 C62 C65 177.2(2) . . . . ? C52 C57 C62 C65 -8.1(3) . . . . ? Li7 C57 C62 C65 117.9(2) . . . . ? C58 C57 C62 Li7 59.3(2) . . . . ? C52 C57 C62 Li7 -126.0(2) . . . . ? C55 C56 C66 C67 84.3(3) . . . . ? C51 C56 C66 C67 -96.7(3) . . . . yes C55 C56 C66 C71 -90.3(3) . . . . ? C51 C56 C66 C71 88.7(3) . . . . ? C55 C56 C66 Li13 177.8(2) . . . . ? C51 C56 C66 Li13 -3.3(4) . . . . ? C71 C66 C67 C68 -5.9(4) . . . . ? C56 C66 C67 C68 179.5(2) . . . . ? Li13 C66 C67 C68 59.7(3) . . . . ? C71 C66 C67 C72 173.1(2) . . . . ? C56 C66 C67 C72 -1.5(4) . . . . ? Li13 C66 C67 C72 -121.3(3) . . . . ? C71 C66 C67 Li13 -65.6(2) . . . . ? C56 C66 C67 Li13 119.8(2) . . . . ? C66 C67 C68 C69 2.1(4) . . . . ? C72 C67 C68 C69 -176.9(3) . . . . ? Li13 C67 C68 C69 60.4(3) . . . . ? C66 C67 C68 Li13 -58.3(2) . . . . ? C72 C67 C68 Li13 122.7(3) . . . . ? C67 C68 C69 C70 1.7(5) . . . . ? Li13 C68 C69 C70 61.8(3) . . . . ? C67 C68 C69 C73 -178.7(3) . . . . ? Li13 C68 C69 C73 -118.6(3) . . . . ? C67 C68 C69 Li13 -60.1(3) . . . . ? C68 C69 C70 C71 -1.8(5) . . . . ? C73 C69 C70 C71 178.7(3) . . . . ? Li13 C69 C70 C71 60.4(3) . . . . ? C68 C69 C70 Li13 -62.2(3) . . . . ? C73 C69 C70 Li13 118.2(3) . . . . ? C69 C70 C71 C66 -2.0(4) . . . . ? Li13 C70 C71 C66 59.1(2) . . . . ? C69 C70 C71 C74 176.1(3) . . . . ? Li13 C70 C71 C74 -122.8(3) . . . . ? C69 C70 C71 Li13 -61.0(3) . . . . ? C67 C66 C71 C70 5.8(4) . . . . ? C56 C66 C71 C70 -179.5(2) . . . . ? Li13 C66 C71 C70 -60.1(3) . . . . ? C67 C66 C71 C74 -172.3(2) . . . . ? C56 C66 C71 C74 2.4(4) . . . . ? Li13 C66 C71 C74 121.7(3) . . . . ? C67 C66 C71 Li13 65.9(2) . . . . ? C56 C66 C71 Li13 -119.4(2) . . . . ? O4 Si4 S41 Li14 154.41(13) . . . . ? C76 Si4 S41 Li14 -81.85(14) . . . . ? S42 Si4 S41 Li14 37.75(12) . . . . ? O4 Si4 S41 Li5 27.19(14) . . . . ? C76 Si4 S41 Li5 150.93(15) . . . . ? S42 Si4 S41 Li5 -89.47(13) . . . . ? O4 Si4 S41 Li4 -2.77(12) . . . . ? C76 Si4 S41 Li4 120.96(13) . . . . ? S42 Si4 S41 Li4 -119.43(10) . . . . ? O4 Si4 S41 Li10 92.13(13) . . . . ? C76 Si4 S41 Li10 -144.14(14) . . . . ? S42 Si4 S41 Li10 -24.53(11) . . . . ? O4 Si4 S42 Li10 -90.07(13) . . . . ? C76 Si4 S42 Li10 148.08(13) . . . . ? S41 Si4 S42 Li10 25.34(11) . . . . ? O4 Si4 S42 Li7 -26.62(13) . . . . ? C76 Si4 S42 Li7 -148.46(14) . . . . ? S41 Si4 S42 Li7 88.79(12) . . . . ? O4 Si4 S42 Li3 4.77(12) . . . . ? C76 Si4 S42 Li3 -117.08(13) . . . . ? S41 Si4 S42 Li3 120.18(11) . . . . ? O4 Si4 S42 Li14 -149.75(12) . . . . ? C76 Si4 S42 Li14 88.40(13) . . . . ? S41 Si4 S42 Li14 -34.34(11) . . . . ? C76 Si4 O4 Li8 -3.8(5) . . . . ? S42 Si4 O4 Li8 -123.8(4) . . . . ? S41 Si4 O4 Li8 121.0(4) . . . . ? C76 Si4 O4 Li3 113.68(16) . . . . ? S42 Si4 O4 Li3 -6.26(15) . . . . ? S41 Si4 O4 Li3 -121.47(14) . . . . ? C76 Si4 O4 Li4 -121.34(16) . . . . ? S42 Si4 O4 Li4 118.72(14) . . . . ? S41 Si4 O4 Li4 3.50(15) . . . . ? S42 Si4 C76 C81 -58.7(2) . . . . ? S41 Si4 C76 C81 59.9(2) . . . . ? O4 Si4 C76 C77 -3.4(2) . . . . yes O4 Si4 C76 C81 -178.90(18) . . . . yes S42 Si4 C76 C77 116.77(19) . . . . ? S41 Si4 C76 C77 -124.63(19) . . . . ? C81 C76 C77 C78 2.3(4) . . . . ? Si4 C76 C77 C78 -173.4(2) . . . . ? C81 C76 C77 C82 -176.2(2) . . . . ? Si4 C76 C77 C82 8.1(3) . . . . ? C76 C77 C78 C79 0.2(4) . . . . ? C82 C77 C78 C79 178.9(3) . . . . ? C77 C78 C79 C80 -1.7(5) . . . . ? C78 C79 C80 C81 0.6(4) . . . . ? C79 C80 C81 C76 2.2(4) . . . . ? C79 C80 C81 C91 -176.0(3) . . . . ? C77 C76 C81 C80 -3.5(4) . . . . ? Si4 C76 C81 C80 172.2(2) . . . . ? C77 C76 C81 C91 174.4(2) . . . . ? Si4 C76 C81 C91 -9.9(3) . . . . ? C78 C77 C82 C87 -93.0(3) . . . . ? C76 C77 C82 C87 85.6(3) . . . . ? C78 C77 C82 C83 82.9(3) . . . . ? C76 C77 C82 C83 -98.5(3) . . . . yes C78 C77 C82 Li8 173.4(2) . . . . ? C76 C77 C82 Li8 -8.0(4) . . . . ? C87 C82 C83 C84 -0.8(4) . . . . ? C77 C82 C83 C84 -176.7(2) . . . . ? Li8 C82 C83 C84 58.3(2) . . . . ? C87 C82 C83 C88 -178.2(2) . . . . ? C77 C82 C83 C88 6.0(4) . . . . ? Li8 C82 C83 C88 -119.0(3) . . . . ? C87 C82 C83 Li8 -59.1(2) . . . . ? C77 C82 C83 Li8 125.0(2) . . . . ? C82 C83 C84 C85 -0.3(4) . . . . ? C88 C83 C84 C85 177.1(3) . . . . ? Li8 C83 C84 C85 62.6(3) . . . . ? C82 C83 C84 Li8 -62.9(2) . . . . ? C88 C83 C84 Li8 114.4(3) . . . . ? C83 C84 C85 C86 1.2(4) . . . . ? Li8 C84 C85 C86 67.1(2) . . . . ? C83 C84 C85 C89 -176.5(3) . . . . ? Li8 C84 C85 C89 -110.6(3) . . . . ? C83 C84 C85 Li8 -66.0(3) . . . . ? C84 C85 C86 C87 -1.0(4) . . . . ? C89 C85 C86 C87 176.7(3) . . . . ? Li8 C85 C86 C87 64.7(3) . . . . ? C84 C85 C86 Li8 -65.7(2) . . . . ? C89 C85 C86 Li8 112.0(3) . . . . ? C85 C86 C87 C82 -0.1(4) . . . . ? Li8 C86 C87 C82 59.9(2) . . . . ? C85 C86 C87 C90 -177.0(2) . . . . ? Li8 C86 C87 C90 -116.9(2) . . . . ? C85 C86 C87 Li8 -60.1(2) . . . . ? C83 C82 C87 C86 1.0(4) . . . . ? C77 C82 C87 C86 176.9(2) . . . . ? Li8 C82 C87 C86 -56.8(2) . . . . ? C83 C82 C87 C90 177.9(2) . . . . ? C77 C82 C87 C90 -6.2(4) . . . . ? Li8 C82 C87 C90 120.1(2) . . . . ? C83 C82 C87 Li8 57.8(2) . . . . ? C77 C82 C87 Li8 -126.3(2) . . . . ? C80 C81 C91 C96 94.0(3) . . . . ? C76 C81 C91 C96 -84.1(3) . . . . ? C80 C81 C91 C92 -79.2(3) . . . . ? C76 C81 C91 C92 102.7(3) . . . . yes C80 C81 C91 Li14 -172.5(2) . . . . ? C76 C81 C91 Li14 9.4(4) . . . . ? C96 C91 C92 C93 4.5(4) . . . . ? C81 C91 C92 C93 177.7(2) . . . . ? Li14 C91 C92 C93 -62.9(3) . . . . ? C96 C91 C92 C97 -174.0(2) . . . . ? C81 C91 C92 C97 -0.8(4) . . . . ? Li14 C91 C92 C97 118.7(3) . . . . ? C96 C91 C92 Li14 67.3(2) . . . . ? C81 C91 C92 Li14 -119.5(3) . . . . ? C91 C92 C93 C94 -0.4(4) . . . . ? C97 C92 C93 C94 178.1(2) . . . . ? Li14 C92 C93 C94 -59.9(3) . . . . ? C91 C92 C93 Li14 59.5(2) . . . . ? C97 C92 C93 Li14 -122.1(3) . . . . ? C92 C93 C94 C95 -2.9(4) . . . . ? Li14 C93 C94 C95 -60.5(2) . . . . ? C92 C93 C94 C98 176.5(3) . . . . ? Li14 C93 C94 C98 118.9(3) . . . . ? C92 C93 C94 Li14 57.6(3) . . . . ? C93 C94 C95 C96 2.1(4) . . . . ? C98 C94 C95 C96 -177.3(2) . . . . ? Li14 C94 C95 C96 -58.2(3) . . . . ? C93 C94 C95 Li14 60.3(2) . . . . ? C98 C94 C95 Li14 -119.1(3) . . . . ? C94 C95 C96 C91 1.9(4) . . . . ? Li14 C95 C96 C91 -58.2(2) . . . . ? C94 C95 C96 C99 -176.5(2) . . . . ? Li14 C95 C96 C99 123.4(2) . . . . ? C94 C95 C96 Li14 60.1(3) . . . . ? C92 C91 C96 C95 -5.2(3) . . . . ? C81 C91 C96 C95 -178.5(2) . . . . ? Li14 C91 C96 C95 61.7(2) . . . . ? C92 C91 C96 C99 173.1(2) . . . . ? C81 C91 C96 C99 -0.1(3) . . . . ? Li14 C91 C96 C99 -120.0(2) . . . . ? C92 C91 C96 Li14 -66.9(2) . . . . ? C81 C91 C96 Li14 119.9(2) . . . . ? Si2 O2 Li1 O1 103.1(3) . . . . ? Li6 O2 Li1 O1 -99.3(4) . . . . ? Li2 O2 Li1 O1 -4.4(5) . . . . yes Si2 O2 Li1 S21 0.61(12) . . . . ? Li6 O2 Li1 S21 158.26(16) . . . . ? Li2 O2 Li1 S21 -106.83(19) . . . . ? Si2 O2 Li1 S11 -163.91(12) . . . . ? Li6 O2 Li1 S11 -6.26(19) . . . . ? Li2 O2 Li1 S11 88.6(2) . . . . ? Si1 O1 Li1 O2 104.4(3) . . . . ? Li5 O1 Li1 O2 -95.8(4) . . . . ? Li4 O1 Li1 O2 -2.5(5) . . . . yes Si1 O1 Li1 S21 -160.24(12) . . . . ? Li5 O1 Li1 S21 -0.38(19) . . . . ? Li4 O1 Li1 S21 92.9(2) . . . . ? Si1 O1 Li1 S11 4.78(12) . . . . ? Li5 O1 Li1 S11 164.64(16) . . . . ? Li4 O1 Li1 S11 -102.1(2) . . . . ? Si2 S21 Li1 O2 -0.49(10) . . . . ? Li12 S21 Li1 O2 46.1(2) . . . . ? Li5 S21 Li1 O2 139.3(2) . . . . ? Li10 S21 Li1 O2 75.51(15) . . . . ? Si2 S21 Li1 O1 -139.51(19) . . . . ? Li12 S21 Li1 O1 -92.9(2) . . . . ? Li5 S21 Li1 O1 0.31(16) . . . . ? Li10 S21 Li1 O1 -63.51(18) . . . . ? Si2 S21 Li1 S11 108.5(6) . . . . ? Li12 S21 Li1 S11 155.1(6) . . . . ? Li5 S21 Li1 S11 -111.7(7) . . . . ? Li10 S21 Li1 S11 -175.5(6) . . . . ? Si1 S11 Li1 O2 -142.71(19) . . . . ? Li11 S11 Li1 O2 -105.2(2) . . . . ? Li6 S11 Li1 O2 5.08(15) . . . . ? Li9 S11 Li1 O2 -64.04(18) . . . . ? Si1 S11 Li1 O1 -3.87(10) . . . . ? Li11 S11 Li1 O1 33.6(3) . . . . ? Li6 S11 Li1 O1 143.9(2) . . . . ? Li9 S11 Li1 O1 74.80(16) . . . . ? Si1 S11 Li1 S21 110.6(6) . . . . ? Li11 S11 Li1 S21 148.1(6) . . . . ? Li6 S11 Li1 S21 -101.6(6) . . . . ? Li9 S11 Li1 S21 -170.7(6) . . . . ? Si2 O2 Li2 O3 -104.7(6) . . . . ? Li6 O2 Li2 O3 95.8(7) . . . . ? Si2 O2 Li2 S22 -6.02(12) . . . . ? Li6 O2 Li2 S22 -165.48(15) . . . . ? Li1 O2 Li2 S22 101.16(19) . . . . ? Si2 O2 Li2 S31 160.80(11) . . . . ? Li6 O2 Li2 S31 1.34(18) . . . . ? Li1 O2 Li2 S31 -92.0(2) . . . . ? Si3 O3 Li2 O2 -101.5(6) . . . . ? Li7 O3 Li2 O2 100.4(7) . . . . ? Li3 O3 Li2 O2 6.4(8) . . . . yes Li1 O2 Li2 O3 2.5(7) . . . . yes Si3 O3 Li2 S22 163.00(11) . . . . ? Li7 O3 Li2 S22 4.89(19) . . . . ? Li3 O3 Li2 S22 -89.1(2) . . . . ? Si3 O3 Li2 S31 -3.86(12) . . . . ? Li7 O3 Li2 S31 -161.98(16) . . . . ? Li3 O3 Li2 S31 104.1(2) . . . . ? Si2 S22 Li2 O2 4.85(10) . . . . ? Li10 S22 Li2 O2 -90.47(17) . . . . ? Li7 S22 Li2 O2 -161.0(2) . . . . ? Li12 S22 Li2 O2 -34.4(2) . . . . ? Si2 S22 Li2 O3 161.86(19) . . . . ? Li10 S22 Li2 O3 66.53(19) . . . . ? Li7 S22 Li2 O3 -3.97(15) . . . . ? Li12 S22 Li2 O3 122.64(19) . . . . ? Si2 S22 Li2 S31 -97.1(8) . . . . ? Li10 S22 Li2 S31 167.6(8) . . . . ? Li7 S22 Li2 S31 97.1(8) . . . . ? Li12 S22 Li2 S31 -136.3(7) . . . . ? Si3 S31 Li2 O2 160.09(19) . . . . ? Li6 S31 Li2 O2 -1.09(15) . . . . ? Li13 S31 Li2 O2 120.3(2) . . . . ? Li9 S31 Li2 O2 72.50(19) . . . . ? Si3 S31 Li2 O3 3.13(10) . . . . ? Li6 S31 Li2 O3 -158.1(2) . . . . ? Li13 S31 Li2 O3 -36.6(3) . . . . ? Li9 S31 Li2 O3 -84.46(17) . . . . ? Si3 S31 Li2 S22 -99.8(8) . . . . ? Li6 S31 Li2 S22 99.0(8) . . . . ? Li13 S31 Li2 S22 -139.5(7) . . . . ? Li9 S31 Li2 S22 172.6(8) . . . . ? Si3 O3 Li3 O4 103.2(4) . . . . ? Li7 O3 Li3 O4 -99.2(4) . . . . ? Si3 O3 Li3 S32 3.72(12) . . . . ? Li7 O3 Li3 S32 161.27(16) . . . . ? Li2 O3 Li3 S32 -104.0(2) . . . . ? Si3 O3 Li3 S42 -164.47(12) . . . . ? Li7 O3 Li3 S42 -6.92(19) . . . . ? Li2 O3 Li3 S42 87.8(2) . . . . ? Si4 O4 Li3 O3 103.7(4) . . . . ? Li8 O4 Li3 O3 -96.2(4) . . . . ? Li4 O4 Li3 O3 -4.0(5) . . . . yes Li2 O3 Li3 O4 -4.5(5) . . . . yes Si4 O4 Li3 S32 -163.24(12) . . . . ? Li8 O4 Li3 S32 -3.09(19) . . . . ? Li4 O4 Li3 S32 89.1(2) . . . . ? Si4 O4 Li3 S42 4.77(12) . . . . ? Li8 O4 Li3 S42 164.91(16) . . . . ? Li4 O4 Li3 S42 -102.9(2) . . . . ? Si3 S32 Li3 O3 -3.01(10) . . . . ? Li8 S32 Li3 O3 143.1(2) . . . . ? Li13 S32 Li3 O3 36.9(3) . . . . ? Li9 S32 Li3 O3 75.65(16) . . . . ? Si3 S32 Li3 O4 -143.61(19) . . . . ? Li8 S32 Li3 O4 2.54(16) . . . . ? Li13 S32 Li3 O4 -103.7(2) . . . . ? Li9 S32 Li3 O4 -64.94(18) . . . . ? Si3 S32 Li3 S42 108.8(8) . . . . ? Li8 S32 Li3 S42 -105.0(8) . . . . ? Li13 S32 Li3 S42 148.8(7) . . . . ? Li9 S32 Li3 S42 -172.5(8) . . . . ? Si4 S42 Li3 O3 -144.39(19) . . . . ? Li10 S42 Li3 O3 -62.61(19) . . . . ? Li7 S42 Li3 O3 5.62(15) . . . . ? Li14 S42 Li3 O3 -108.6(2) . . . . ? Si4 S42 Li3 O4 -3.88(9) . . . . ? Li10 S42 Li3 O4 77.90(16) . . . . ? Li7 S42 Li3 O4 146.1(2) . . . . ? Li14 S42 Li3 O4 31.9(2) . . . . ? Si4 S42 Li3 S32 105.6(8) . . . . ? Li10 S42 Li3 S32 -172.6(8) . . . . ? Li7 S42 Li3 S32 -104.4(8) . . . . ? Li14 S42 Li3 S32 141.4(8) . . . . ? Si1 O1 Li4 O4 -104.5(5) . . . . ? Li5 O1 Li4 O4 94.6(5) . . . . ? Si1 O1 Li4 S41 160.13(12) . . . . ? Li5 O1 Li4 S41 -0.75(19) . . . . ? Li1 O1 Li4 S41 -92.9(2) . . . . ? Si1 O1 Li4 S12 -4.32(12) . . . . ? Li5 O1 Li4 S12 -165.21(16) . . . . ? Li1 O1 Li4 S12 102.7(2) . . . . ? Si4 O4 Li4 O1 -102.4(5) . . . . ? Li8 O4 Li4 O1 97.5(5) . . . . ? Li3 O4 Li4 O1 5.5(6) . . . . yes Li1 O1 Li4 O4 2.5(6) . . . . yes Si4 O4 Li4 S41 -2.79(12) . . . . ? Li8 O4 Li4 S41 -162.93(16) . . . . ? Li3 O4 Li4 S41 105.1(2) . . . . ? Si4 O4 Li4 S12 161.42(11) . . . . ? Li8 O4 Li4 S12 1.28(18) . . . . ? Li3 O4 Li4 S12 -90.7(2) . . . . ? Si4 S41 Li4 O1 154.63(18) . . . . ? Li14 S41 Li4 O1 115.0(2) . . . . ? Li5 S41 Li4 O1 0.61(15) . . . . ? Li10 S41 Li4 O1 75.10(19) . . . . ? Si4 S41 Li4 O4 2.23(9) . . . . ? Li14 S41 Li4 O4 -37.4(3) . . . . ? Li5 S41 Li4 O4 -151.79(19) . . . . ? Li10 S41 Li4 O4 -77.29(16) . . . . ? Si4 S41 Li4 S12 -100.9(7) . . . . ? Li14 S41 Li4 S12 -140.6(6) . . . . ? Li5 S41 Li4 S12 105.0(7) . . . . ? Li10 S41 Li4 S12 179.5(7) . . . . ? Si1 S12 Li4 O1 3.50(10) . . . . ? Li8 S12 Li4 O1 -153.5(2) . . . . ? Li9 S12 Li4 O1 -79.45(17) . . . . ? Li11 S12 Li4 O1 -33.2(3) . . . . ? Si1 S12 Li4 O4 155.98(18) . . . . ? Li8 S12 Li4 O4 -1.04(15) . . . . ? Li9 S12 Li4 O4 73.03(19) . . . . ? Li11 S12 Li4 O4 119.3(2) . . . . ? Si1 S12 Li4 S41 -103.2(7) . . . . ? Li8 S12 Li4 S41 99.8(7) . . . . ? Li9 S12 Li4 S41 173.9(7) . . . . ? Li11 S12 Li4 S41 -139.9(6) . . . . ? Si1 O1 Li5 C11 23.8(6) . . . . ? Li4 O1 Li5 C11 144.1(2) . . . . ? Li1 O1 Li5 C11 -91.1(2) . . . . ? Si1 O1 Li5 S41 -119.6(4) . . . . ? Li4 O1 Li5 S41 0.76(19) . . . . ? Li1 O1 Li5 S41 125.54(19) . . . . ? Si1 O1 Li5 S21 115.3(4) . . . . ? Li4 O1 Li5 S21 -124.39(18) . . . . ? Li1 O1 Li5 S21 0.38(19) . . . . ? Si1 O1 Li5 C10 -10.5(7) . . . . ? Li4 O1 Li5 C10 109.8(3) . . . . ? Li1 O1 Li5 C10 -125.4(3) . . . . ? Si1 O1 Li5 C12 20.5(5) . . . . ? Li4 O1 Li5 C12 140.80(17) . . . . ? Li1 O1 Li5 C12 -94.43(17) . . . . ? Si1 O1 Li5 C9 -37.3(5) . . . . ? Li4 O1 Li5 C9 83.1(2) . . . . ? Li1 O1 Li5 C9 -152.2(2) . . . . ? Si1 O1 Li5 C7 -6.1(5) . . . . ? Li4 O1 Li5 C7 114.23(15) . . . . ? Li1 O1 Li5 C7 -121.00(16) . . . . ? Si1 O1 Li5 C8 -31.7(5) . . . . ? Li4 O1 Li5 C8 88.62(16) . . . . ? Li1 O1 Li5 C8 -146.61(16) . . . . ? C10 C11 Li5 O1 -132.6(3) . . . . ? C12 C11 Li5 O1 -6.3(3) . . . . ? C10 C11 Li5 S41 2.2(2) . . . . ? C12 C11 Li5 S41 128.5(2) . . . . ? C10 C11 Li5 S21 124.12(17) . . . . ? C12 C11 Li5 S21 -109.61(17) . . . . ? C12 C11 Li5 C10 126.3(2) . . . . ? C10 C11 Li5 C12 -126.3(2) . . . . ? C10 C11 Li5 C9 -31.18(14) . . . . ? C12 C11 Li5 C9 95.08(17) . . . . ? C10 C11 Li5 C7 -96.20(17) . . . . ? C12 C11 Li5 C7 30.07(13) . . . . ? C10 C11 Li5 C8 -63.73(15) . . . . ? C12 C11 Li5 C8 62.54(15) . . . . ? Si4 S41 Li5 O1 -32.1(2) . . . . ? Li14 S41 Li5 O1 -138.9(2) . . . . ? Li4 S41 Li5 O1 -0.63(16) . . . . ? Li10 S41 Li5 O1 -98.8(2) . . . . ? Si4 S41 Li5 C11 -172.72(13) . . . . ? Li14 S41 Li5 C11 80.4(3) . . . . ? Li4 S41 Li5 C11 -141.3(3) . . . . ? Li10 S41 Li5 C11 120.6(2) . . . . ? Si4 S41 Li5 S21 82.75(18) . . . . ? Li14 S41 Li5 S21 -24.1(3) . . . . ? Li4 S41 Li5 S21 114.2(2) . . . . ? Li10 S41 Li5 S21 16.05(17) . . . . ? Si4 S41 Li5 C10 -171.56(7) . . . . ? Li14 S41 Li5 C10 81.6(2) . . . . ? Li4 S41 Li5 C10 -140.14(18) . . . . ? Li10 S41 Li5 C10 121.74(16) . . . . ? Si4 S41 Li5 C12 -134.3(2) . . . . ? Li14 S41 Li5 C12 118.9(3) . . . . ? Li4 S41 Li5 C12 -102.8(3) . . . . ? Li10 S41 Li5 C12 159.1(3) . . . . ? Si4 S41 Li5 C9 -145.71(8) . . . . ? Li14 S41 Li5 C9 107.42(18) . . . . ? Li4 S41 Li5 C9 -114.29(15) . . . . ? Li10 S41 Li5 C9 147.59(14) . . . . ? Si4 S41 Li5 C7 -110.33(15) . . . . ? Li14 S41 Li5 C7 142.80(19) . . . . ? Li4 S41 Li5 C7 -78.91(18) . . . . ? Li10 S41 Li5 C7 -177.03(19) . . . . ? Si4 S41 Li5 C8 -119.01(10) . . . . ? Li14 S41 Li5 C8 134.11(17) . . . . ? Li4 S41 Li5 C8 -87.59(15) . . . . ? Li10 S41 Li5 C8 174.29(15) . . . . ? Si2 S21 Li5 O1 42.9(2) . . . . ? Li12 S21 Li5 O1 130.91(19) . . . . ? Li1 S21 Li5 O1 -0.32(16) . . . . ? Li10 S21 Li5 O1 100.1(2) . . . . ? Si2 S21 Li5 C11 161.85(8) . . . . ? Li12 S21 Li5 C11 -110.15(16) . . . . ? Li1 S21 Li5 C11 118.62(17) . . . . ? Li10 S21 Li5 C11 -140.93(16) . . . . ? Si2 S21 Li5 S41 -71.10(18) . . . . ? Li12 S21 Li5 S41 16.9(2) . . . . ? Li1 S21 Li5 S41 -114.3(2) . . . . ? Li10 S21 Li5 S41 -13.88(15) . . . . ? Si2 S21 Li5 C10 -171.78(9) . . . . ? Li12 S21 Li5 C10 -83.78(18) . . . . ? Li1 S21 Li5 C10 145.0(2) . . . . ? Li10 S21 Li5 C10 -114.56(17) . . . . ? Si2 S21 Li5 C12 132.28(10) . . . . ? Li12 S21 Li5 C12 -139.73(15) . . . . ? Li1 S21 Li5 C12 89.04(16) . . . . ? Li10 S21 Li5 C12 -170.50(17) . . . . ? Si2 S21 Li5 C9 -171.18(17) . . . . ? Li12 S21 Li5 C9 -83.2(3) . . . . ? Li1 S21 Li5 C9 145.6(3) . . . . ? Li10 S21 Li5 C9 -114.0(3) . . . . ? Si2 S21 Li5 C7 123.06(15) . . . . ? Li12 S21 Li5 C7 -148.95(18) . . . . ? Li1 S21 Li5 C7 79.8(2) . . . . ? Li10 S21 Li5 C7 -179.7(2) . . . . ? Si2 S21 Li5 C8 149.6(3) . . . . ? Li12 S21 Li5 C8 -122.4(3) . . . . ? Li1 S21 Li5 C8 106.4(3) . . . . ? Li10 S21 Li5 C8 -153.2(3) . . . . ? C11 C10 Li5 O1 69.1(3) . . . . ? C9 C10 Li5 O1 -54.4(3) . . . . ? C14 C10 Li5 O1 -174.8(3) . . . . ? C9 C10 Li5 C11 -123.5(2) . . . . ? C14 C10 Li5 C11 116.0(3) . . . . ? C11 C10 Li5 S41 -178.19(19) . . . . ? C9 C10 Li5 S41 58.30(17) . . . . ? C14 C10 Li5 S41 -62.2(2) . . . . ? C11 C10 Li5 S21 -57.37(18) . . . . ? C9 C10 Li5 S21 179.12(19) . . . . ? C14 C10 Li5 S21 58.7(3) . . . . ? C11 C10 Li5 C12 30.63(14) . . . . ? C9 C10 Li5 C12 -92.87(17) . . . . ? C14 C10 Li5 C12 146.7(2) . . . . ? C11 C10 Li5 C9 123.5(2) . . . . ? C14 C10 Li5 C9 -120.5(3) . . . . ? C11 C10 Li5 C7 64.40(15) . . . . ? C9 C10 Li5 C7 -59.11(15) . . . . ? C14 C10 Li5 C7 -179.6(2) . . . . ? C11 C10 Li5 C8 96.16(17) . . . . ? C9 C10 Li5 C8 -27.34(14) . . . . ? C14 C10 Li5 C8 -147.8(2) . . . . ? C11 C12 Li5 O1 174.5(2) . . . . ? C7 C12 Li5 O1 -60.14(19) . . . . ? C15 C12 Li5 O1 60.7(2) . . . . ? C7 C12 Li5 C11 125.4(2) . . . . ? C15 C12 Li5 C11 -113.7(2) . . . . ? C11 C12 Li5 S41 -78.0(3) . . . . ? C7 C12 Li5 S41 47.4(3) . . . . ? C15 C12 Li5 S41 168.3(2) . . . . ? C11 C12 Li5 S21 70.23(17) . . . . ? C7 C12 Li5 S21 -164.38(17) . . . . ? C15 C12 Li5 S21 -43.5(2) . . . . ? C11 C12 Li5 C10 -30.83(15) . . . . ? C7 C12 Li5 C10 94.56(17) . . . . ? C15 C12 Li5 C10 -144.6(2) . . . . ? C11 C12 Li5 C9 -65.27(16) . . . . ? C7 C12 Li5 C9 60.12(15) . . . . ? C15 C12 Li5 C9 -179.0(2) . . . . ? C11 C12 Li5 C7 -125.4(2) . . . . ? C15 C12 Li5 C7 120.9(2) . . . . ? C11 C12 Li5 C8 -97.39(17) . . . . ? C7 C12 Li5 C8 28.00(13) . . . . ? C15 C12 Li5 C8 148.9(2) . . . . ? C10 C9 Li5 O1 141.9(3) . . . . ? C8 C9 Li5 O1 11.7(2) . . . . ? C10 C9 Li5 C11 32.88(15) . . . . ? C8 C9 Li5 C11 -97.32(18) . . . . ? C10 C9 Li5 S41 -119.59(18) . . . . ? C8 C9 Li5 S41 110.21(17) . . . . ? C10 C9 Li5 S21 -1.2(2) . . . . ? C8 C9 Li5 S21 -131.4(3) . . . . ? C8 C9 Li5 C10 -130.2(2) . . . . ? C10 C9 Li5 C12 68.90(16) . . . . ? C8 C9 Li5 C12 -61.30(16) . . . . ? C10 C9 Li5 C7 102.30(18) . . . . ? C8 C9 Li5 C7 -27.90(14) . . . . ? C10 C9 Li5 C8 130.2(2) . . . . ? C8 C7 Li5 O1 -115.29(19) . . . . ? C12 C7 Li5 O1 115.6(2) . . . . ? C2 C7 Li5 O1 4.0(3) . . . . ? C8 C7 Li5 C11 97.26(17) . . . . ? C12 C7 Li5 C11 -31.83(14) . . . . ? C2 C7 Li5 C11 -143.4(2) . . . . ? C8 C7 Li5 S41 -18.43(19) . . . . ? C12 C7 Li5 S41 -147.5(2) . . . . ? C2 C7 Li5 S41 100.9(2) . . . . ? C8 C7 Li5 S21 147.9(2) . . . . ? C12 C7 Li5 S21 18.8(2) . . . . ? C2 C7 Li5 S21 -92.8(3) . . . . ? C8 C7 Li5 C10 61.33(15) . . . . ? C12 C7 Li5 C10 -67.75(16) . . . . ? C2 C7 Li5 C10 -179.3(2) . . . . ? C8 C7 Li5 C12 129.1(2) . . . . ? C2 C7 Li5 C12 -111.6(3) . . . . ? C8 C7 Li5 C9 27.97(14) . . . . ? C12 C7 Li5 C9 -101.11(17) . . . . ? C2 C7 Li5 C9 147.3(2) . . . . ? C12 C7 Li5 C8 -129.1(2) . . . . ? C2 C7 Li5 C8 119.3(3) . . . . ? C9 C8 Li5 O1 -169.5(2) . . . . ? C7 C8 Li5 O1 60.48(18) . . . . ? C13 C8 Li5 O1 -56.0(3) . . . . ? C9 C8 Li5 C11 64.96(17) . . . . ? C7 C8 Li5 C11 -65.09(16) . . . . ? C13 C8 Li5 C11 178.4(2) . . . . ? C9 C8 Li5 S41 -66.50(17) . . . . ? C7 C8 Li5 S41 163.45(17) . . . . ? C13 C8 Li5 S41 46.9(2) . . . . ? C9 C8 Li5 S21 78.8(3) . . . . ? C7 C8 Li5 S21 -51.3(3) . . . . ? C13 C8 Li5 S21 -167.8(3) . . . . ? C9 C8 Li5 C10 28.71(15) . . . . ? C7 C8 Li5 C10 -101.34(17) . . . . ? C13 C8 Li5 C10 142.2(2) . . . . ? C9 C8 Li5 C12 100.87(18) . . . . ? C7 C8 Li5 C12 -29.18(14) . . . . ? C13 C8 Li5 C12 -145.7(2) . . . . ? C7 C8 Li5 C9 -130.0(2) . . . . ? C13 C8 Li5 C9 113.5(3) . . . . ? C9 C8 Li5 C7 130.0(2) . . . . ? C13 C8 Li5 C7 -116.5(3) . . . . ? Si2 O2 Li6 C35 8.6(7) . . . . ? Li2 O2 Li6 C35 132.2(3) . . . . ? Li1 O2 Li6 C35 -106.7(4) . . . . ? Si2 O2 Li6 C36 -32.1(6) . . . . ? Li2 O2 Li6 C36 91.4(3) . . . . ? Li1 O2 Li6 C36 -147.4(3) . . . . ? Si2 O2 Li6 S31 -125.0(3) . . . . ? Li2 O2 Li6 S31 -1.41(19) . . . . ? Li1 O2 Li6 S31 119.71(18) . . . . ? Si2 O2 Li6 S11 121.7(3) . . . . ? Li2 O2 Li6 S11 -114.69(19) . . . . ? Li1 O2 Li6 S11 6.44(19) . . . . ? Si2 O2 Li6 C34 32.9(5) . . . . ? Li2 O2 Li6 C34 156.4(2) . . . . ? Li1 O2 Li6 C34 -82.4(2) . . . . ? Si2 O2 Li6 C37 -30.9(4) . . . . ? Li2 O2 Li6 C37 92.65(18) . . . . ? Li1 O2 Li6 C37 -146.23(18) . . . . ? Si2 O2 Li6 C32 -5.9(4) . . . . ? Li2 O2 Li6 C32 117.63(16) . . . . ? Li1 O2 Li6 C32 -121.24(16) . . . . ? Si2 O2 Li6 C33 22.7(4) . . . . ? Li2 O2 Li6 C33 146.23(16) . . . . ? Li1 O2 Li6 C33 -92.64(16) . . . . ? C34 C35 Li6 O2 45.0(4) . . . . ? C36 C35 Li6 O2 -78.8(4) . . . . ? C39 C35 Li6 O2 164.7(3) . . . . ? C34 C35 Li6 C36 123.7(2) . . . . ? C39 C35 Li6 C36 -116.5(3) . . . . ? C34 C35 Li6 S31 178.31(19) . . . . ? C36 C35 Li6 S31 54.57(19) . . . . ? C39 C35 Li6 S31 -62.0(3) . . . . ? C34 C35 Li6 S11 -71.99(17) . . . . ? C36 C35 Li6 S11 164.27(19) . . . . ? C39 C35 Li6 S11 47.7(2) . . . . ? C36 C35 Li6 C34 -123.7(2) . . . . ? C39 C35 Li6 C34 119.7(3) . . . . ? C34 C35 Li6 C37 94.10(17) . . . . ? C36 C35 Li6 C37 -29.64(15) . . . . ? C39 C35 Li6 C37 -146.2(2) . . . . ? C34 C35 Li6 C32 60.58(15) . . . . ? C36 C35 Li6 C32 -63.16(16) . . . . ? C39 C35 Li6 C32 -179.7(2) . . . . ? C34 C35 Li6 C33 27.91(14) . . . . ? C36 C35 Li6 C33 -95.83(17) . . . . ? C39 C35 Li6 C33 147.7(2) . . . . ? C35 C36 Li6 O2 130.0(3) . . . . ? C37 C36 Li6 O2 2.3(3) . . . . ? C37 C36 Li6 C35 -127.7(2) . . . . ? C35 C36 Li6 S31 -127.52(18) . . . . ? C37 C36 Li6 S31 104.75(18) . . . . ? C35 C36 Li6 S11 -19.1(2) . . . . ? C37 C36 Li6 S11 -146.8(2) . . . . ? C35 C36 Li6 C34 31.84(15) . . . . ? C37 C36 Li6 C34 -95.89(18) . . . . ? C35 C36 Li6 C37 127.7(2) . . . . ? C35 C36 Li6 C32 98.46(18) . . . . ? C37 C36 Li6 C32 -29.27(14) . . . . ? C35 C36 Li6 C33 65.40(16) . . . . ? C37 C36 Li6 C33 -62.32(16) . . . . ? Si3 S31 Li6 O2 -21.7(2) . . . . ? Li13 S31 Li6 O2 -129.3(2) . . . . ? Li9 S31 Li6 O2 -96.66(19) . . . . ? Li2 S31 Li6 O2 1.13(15) . . . . ? Si3 S31 Li6 C35 -173.46(8) . . . . ? Li13 S31 Li6 C35 78.9(2) . . . . ? Li9 S31 Li6 C35 111.56(18) . . . . ? Li2 S31 Li6 C35 -150.6(2) . . . . ? Si3 S31 Li6 C36 -147.22(8) . . . . ? Li13 S31 Li6 C36 105.18(19) . . . . ? Li9 S31 Li6 C36 137.80(16) . . . . ? Li2 S31 Li6 C36 -124.41(17) . . . . ? Si3 S31 Li6 S11 88.78(15) . . . . ? Li13 S31 Li6 S11 -18.8(3) . . . . ? Li9 S31 Li6 S11 13.80(15) . . . . ? Li2 S31 Li6 S11 111.60(18) . . . . ? Si3 S31 Li6 C34 -172.17(17) . . . . ? Li13 S31 Li6 C34 80.2(3) . . . . ? Li9 S31 Li6 C34 112.8(3) . . . . ? Li2 S31 Li6 C34 -149.4(3) . . . . ? Si3 S31 Li6 C37 -116.66(11) . . . . ? Li13 S31 Li6 C37 135.74(17) . . . . ? Li9 S31 Li6 C37 168.36(16) . . . . ? Li2 S31 Li6 C37 -93.84(16) . . . . ? Si3 S31 Li6 C32 -103.84(17) . . . . ? Li13 S31 Li6 C32 148.57(19) . . . . ? Li9 S31 Li6 C32 -178.8(2) . . . . ? Li2 S31 Li6 C32 -81.0(2) . . . . ? Si3 S31 Li6 C33 -125.7(3) . . . . ? Li13 S31 Li6 C33 126.7(3) . . . . ? Li9 S31 Li6 C33 159.3(3) . . . . ? Li2 S31 Li6 C33 -102.9(3) . . . . ? Si1 S11 Li6 O2 31.0(2) . . . . ? Li11 S11 Li6 O2 131.2(2) . . . . ? Li1 S11 Li6 O2 -5.35(16) . . . . ? Li9 S11 Li6 O2 96.4(2) . . . . ? Si1 S11 Li6 C35 175.37(8) . . . . ? Li11 S11 Li6 C35 -84.4(2) . . . . ? Li1 S11 Li6 C35 139.00(19) . . . . ? Li9 S11 Li6 C35 -119.25(17) . . . . ? Si1 S11 Li6 C36 -174.46(14) . . . . ? Li11 S11 Li6 C36 -74.3(3) . . . . ? Li1 S11 Li6 C36 149.2(3) . . . . ? Li9 S11 Li6 C36 -109.1(2) . . . . ? Si1 S11 Li6 S31 -78.60(16) . . . . ? Li11 S11 Li6 S31 21.6(2) . . . . ? Li1 S11 Li6 S31 -114.97(18) . . . . ? Li9 S11 Li6 S31 -13.22(14) . . . . ? Si1 S11 Li6 C34 145.07(8) . . . . ? Li11 S11 Li6 C34 -114.74(17) . . . . ? Li1 S11 Li6 C34 108.70(16) . . . . ? Li9 S11 Li6 C34 -149.55(16) . . . . ? Si1 S11 Li6 C37 153.6(3) . . . . ? Li11 S11 Li6 C37 -106.3(4) . . . . ? Li1 S11 Li6 C37 117.2(4) . . . . ? Li9 S11 Li6 C37 -141.1(4) . . . . ? Si1 S11 Li6 C32 115.44(18) . . . . ? Li11 S11 Li6 C32 -144.4(2) . . . . ? Li1 S11 Li6 C32 79.1(2) . . . . ? Li9 S11 Li6 C32 -179.2(2) . . . . ? Si1 S11 Li6 C33 119.85(11) . . . . ? Li11 S11 Li6 C33 -139.96(17) . . . . ? Li1 S11 Li6 C33 83.48(16) . . . . ? Li9 S11 Li6 C33 -174.77(17) . . . . ? C35 C34 Li6 O2 -150.4(2) . . . . ? C33 C34 Li6 O2 -20.6(2) . . . . ? C33 C34 Li6 C35 129.8(2) . . . . ? C35 C34 Li6 C36 -32.75(15) . . . . ? C33 C34 Li6 C36 97.09(18) . . . . ? C35 C34 Li6 S31 -2.4(3) . . . . ? C33 C34 Li6 S31 127.5(3) . . . . ? C35 C34 Li6 S11 106.81(18) . . . . ? C33 C34 Li6 S11 -123.36(18) . . . . ? C35 C34 Li6 C37 -68.10(16) . . . . ? C33 C34 Li6 C37 61.74(16) . . . . ? C35 C34 Li6 C32 -101.45(18) . . . . ? C33 C34 Li6 C32 28.39(14) . . . . ? C35 C34 Li6 C33 -129.8(2) . . . . ? C36 C37 Li6 O2 -178.1(2) . . . . ? C32 C37 Li6 O2 54.32(19) . . . . ? C40 C37 Li6 O2 -65.3(3) . . . . ? C36 C37 Li6 C35 30.57(16) . . . . ? C32 C37 Li6 C35 -96.99(17) . . . . ? C40 C37 Li6 C35 143.4(2) . . . . ? C32 C37 Li6 C36 -127.6(2) . . . . ? C40 C37 Li6 C36 112.8(3) . . . . ? C36 C37 Li6 S31 -74.57(18) . . . . ? C32 C37 Li6 S31 157.87(17) . . . . ? C40 C37 Li6 S31 38.2(2) . . . . ? C36 C37 Li6 S11 56.8(4) . . . . ? C32 C37 Li6 S11 -70.8(4) . . . . ? C40 C37 Li6 S11 169.6(3) . . . . ? C36 C37 Li6 C34 66.13(17) . . . . ? C32 C37 Li6 C34 -61.43(15) . . . . ? C40 C37 Li6 C34 178.9(2) . . . . ? C36 C37 Li6 C32 127.6(2) . . . . ? C40 C37 Li6 C32 -119.6(3) . . . . ? C36 C37 Li6 C33 99.28(18) . . . . ? C32 C37 Li6 C33 -28.27(14) . . . . ? C40 C37 Li6 C33 -147.9(2) . . . . ? C37 C32 Li6 O2 -123.6(2) . . . . ? C33 C32 Li6 O2 106.68(19) . . . . ? C27 C32 Li6 O2 -9.6(3) . . . . ? C37 C32 Li6 C35 66.48(16) . . . . ? C33 C32 Li6 C35 -63.23(16) . . . . ? C27 C32 Li6 C35 -179.5(2) . . . . ? C37 C32 Li6 C36 30.50(15) . . . . ? C33 C32 Li6 C36 -99.21(17) . . . . ? C27 C32 Li6 C36 144.6(2) . . . . ? C37 C32 Li6 S31 -26.0(2) . . . . ? C33 C32 Li6 S31 -155.7(2) . . . . ? C27 C32 Li6 S31 88.1(3) . . . . ? C37 C32 Li6 S11 138.5(2) . . . . ? C33 C32 Li6 S11 8.7(2) . . . . ? C27 C32 Li6 S11 -107.5(3) . . . . ? C37 C32 Li6 C34 101.07(17) . . . . ? C33 C32 Li6 C34 -28.64(15) . . . . ? C27 C32 Li6 C34 -144.9(2) . . . . ? C33 C32 Li6 C37 -129.7(2) . . . . ? C27 C32 Li6 C37 114.0(3) . . . . ? C37 C32 Li6 C33 129.7(2) . . . . ? C27 C32 Li6 C33 -116.2(3) . . . . ? C34 C33 Li6 O2 161.4(2) . . . . ? C32 C33 Li6 O2 -69.01(18) . . . . ? C38 C33 Li6 O2 48.6(3) . . . . ? C34 C33 Li6 C35 -29.35(15) . . . . ? C32 C33 Li6 C35 100.28(18) . . . . ? C38 C33 Li6 C35 -142.1(2) . . . . ? C34 C33 Li6 C36 -65.87(17) . . . . ? C32 C33 Li6 C36 63.75(16) . . . . ? C38 C33 Li6 C36 -178.6(2) . . . . ? C34 C33 Li6 S31 -89.7(3) . . . . ? C32 C33 Li6 S31 39.9(3) . . . . ? C38 C33 Li6 S31 157.5(3) . . . . ? C34 C33 Li6 S11 57.23(18) . . . . ? C32 C33 Li6 S11 -173.14(18) . . . . ? C38 C33 Li6 S11 -55.5(3) . . . . ? C32 C33 Li6 C34 129.6(2) . . . . ? C38 C33 Li6 C34 -112.8(3) . . . . ? C34 C33 Li6 C37 -100.92(18) . . . . ? C32 C33 Li6 C37 28.71(14) . . . . ? C38 C33 Li6 C37 146.3(2) . . . . ? C34 C33 Li6 C32 -129.6(2) . . . . ? C38 C33 Li6 C32 117.6(3) . . . . ? Si3 O3 Li7 S22 -125.1(3) . . . . ? Li3 O3 Li7 S22 117.21(18) . . . . ? Li2 O3 Li7 S22 -5.09(19) . . . . ? Si3 O3 Li7 C60 7.4(7) . . . . ? Li3 O3 Li7 C60 -110.3(4) . . . . ? Li2 O3 Li7 C60 127.4(4) . . . . ? Si3 O3 Li7 C61 -29.9(5) . . . . ? Li3 O3 Li7 C61 -147.5(3) . . . . ? Li2 O3 Li7 C61 90.2(3) . . . . ? Si3 O3 Li7 C59 36.7(5) . . . . ? Li3 O3 Li7 C59 -80.9(2) . . . . ? Li2 O3 Li7 C59 156.8(2) . . . . ? Si3 O3 Li7 S42 124.8(3) . . . . ? Li3 O3 Li7 S42 7.17(19) . . . . ? Li2 O3 Li7 S42 -115.12(19) . . . . ? Si3 O3 Li7 C62 -26.5(4) . . . . ? Li3 O3 Li7 C62 -144.12(17) . . . . ? Li2 O3 Li7 C62 93.59(18) . . . . ? Si3 O3 Li7 C58 28.5(4) . . . . ? Li3 O3 Li7 C58 -89.14(17) . . . . ? Li2 O3 Li7 C58 148.56(17) . . . . ? Si3 O3 Li7 C57 -0.2(4) . . . . ? Li3 O3 Li7 C57 -117.84(16) . . . . ? Li2 O3 Li7 C57 119.86(16) . . . . ? Si2 S22 Li7 O3 -13.3(2) . . . . ? Li10 S22 Li7 O3 -97.3(2) . . . . ? Li2 S22 Li7 O3 4.12(16) . . . . ? Li12 S22 Li7 O3 -124.6(2) . . . . ? Si2 S22 Li7 C60 -166.00(9) . . . . ? Li10 S22 Li7 C60 110.00(19) . . . . ? Li2 S22 Li7 C60 -148.6(2) . . . . ? Li12 S22 Li7 C60 82.7(2) . . . . ? Si2 S22 Li7 C61 -138.47(9) . . . . ? Li10 S22 Li7 C61 137.53(17) . . . . ? Li2 S22 Li7 C61 -121.03(17) . . . . ? Li12 S22 Li7 C61 110.27(19) . . . . ? Si2 S22 Li7 C59 -171.06(17) . . . . ? Li10 S22 Li7 C59 104.9(3) . . . . ? Li2 S22 Li7 C59 -153.6(3) . . . . ? Li12 S22 Li7 C59 77.7(3) . . . . ? Si2 S22 Li7 S42 96.01(14) . . . . ? Li10 S22 Li7 S42 12.01(15) . . . . ? Li2 S22 Li7 S42 113.45(18) . . . . ? Li12 S22 Li7 S42 -15.2(2) . . . . ? Si2 S22 Li7 C62 -108.87(13) . . . . ? Li10 S22 Li7 C62 167.13(18) . . . . ? Li2 S22 Li7 C62 -91.43(17) . . . . ? Li12 S22 Li7 C62 139.86(17) . . . . ? Si2 S22 Li7 C58 -126.5(3) . . . . ? Li10 S22 Li7 C58 149.5(4) . . . . ? Li2 S22 Li7 C58 -109.1(4) . . . . ? Li12 S22 Li7 C58 122.2(4) . . . . ? Si2 S22 Li7 C57 -97.0(2) . . . . ? Li10 S22 Li7 C57 179.0(2) . . . . ? Li2 S22 Li7 C57 -79.5(2) . . . . ? Li12 S22 Li7 C57 151.79(19) . . . . ? C61 C60 Li7 O3 -71.0(4) . . . . ? C59 C60 Li7 O3 54.3(4) . . . . ? C64 C60 Li7 O3 171.2(3) . . . . ? C61 C60 Li7 S22 61.62(19) . . . . ? C59 C60 Li7 S22 -173.1(2) . . . . ? C64 C60 Li7 S22 -56.2(3) . . . . ? C59 C60 Li7 C61 125.3(2) . . . . ? C64 C60 Li7 C61 -117.8(3) . . . . ? C61 C60 Li7 C59 -125.3(2) . . . . ? C64 C60 Li7 C59 116.9(3) . . . . ? C61 C60 Li7 S42 168.46(19) . . . . ? C59 C60 Li7 S42 -66.24(18) . . . . ? C64 C60 Li7 S42 50.7(3) . . . . ? C61 C60 Li7 C62 -29.14(15) . . . . ? C59 C60 Li7 C62 96.15(18) . . . . ? C64 C60 Li7 C62 -146.9(3) . . . . ? C61 C60 Li7 C58 -96.72(18) . . . . ? C59 C60 Li7 C58 28.57(15) . . . . ? C64 C60 Li7 C58 145.5(3) . . . . ? C61 C60 Li7 C57 -62.92(16) . . . . ? C59 C60 Li7 C57 62.37(16) . . . . ? C64 C60 Li7 C57 179.3(3) . . . . ? C60 C61 Li7 O3 135.5(3) . . . . ? C62 C61 Li7 O3 6.5(3) . . . . ? C60 C61 Li7 S22 -120.71(19) . . . . ? C62 C61 Li7 S22 110.27(18) . . . . ? C62 C61 Li7 C60 -129.0(2) . . . . ? C60 C61 Li7 C59 31.37(16) . . . . ? C62 C61 Li7 C59 -97.65(18) . . . . ? C60 C61 Li7 S42 -14.1(2) . . . . ? C62 C61 Li7 S42 -143.1(2) . . . . ? C60 C61 Li7 C62 129.0(2) . . . . ? C60 C61 Li7 C58 65.61(17) . . . . ? C62 C61 Li7 C58 -63.41(16) . . . . ? C60 C61 Li7 C57 99.64(19) . . . . ? C62 C61 Li7 C57 -29.38(14) . . . . ? C58 C59 Li7 O3 -16.0(3) . . . . ? C60 C59 Li7 O3 -145.6(3) . . . . ? C58 C59 Li7 S22 138.9(3) . . . . ? C60 C59 Li7 S22 9.4(3) . . . . ? C58 C59 Li7 C60 129.5(2) . . . . ? C58 C59 Li7 C61 98.30(18) . . . . ? C60 C59 Li7 C61 -31.24(15) . . . . ? C58 C59 Li7 S42 -117.88(18) . . . . ? C60 C59 Li7 S42 112.59(18) . . . . ? C58 C59 Li7 C62 63.47(16) . . . . ? C60 C59 Li7 C62 -66.06(17) . . . . ? C60 C59 Li7 C58 -129.5(2) . . . . ? C58 C59 Li7 C57 29.49(15) . . . . ? C60 C59 Li7 C57 -100.05(18) . . . . ? Si4 S42 Li7 O3 27.4(2) . . . . ? Li10 S42 Li7 O3 96.5(2) . . . . ? Li3 S42 Li7 O3 -5.82(16) . . . . ? Li14 S42 Li7 O3 121.12(19) . . . . ? Si4 S42 Li7 S22 -80.98(15) . . . . ? Li10 S42 Li7 S22 -11.82(15) . . . . ? Li3 S42 Li7 S22 -114.17(18) . . . . ? Li14 S42 Li7 S22 12.8(2) . . . . ? Si4 S42 Li7 C60 174.65(8) . . . . ? Li10 S42 Li7 C60 -116.18(18) . . . . ? Li3 S42 Li7 C60 141.47(19) . . . . ? Li14 S42 Li7 C60 -91.60(18) . . . . ? Si4 S42 Li7 C61 -177.99(14) . . . . ? Li10 S42 Li7 C61 -108.8(2) . . . . ? Li3 S42 Li7 C61 148.8(3) . . . . ? Li14 S42 Li7 C61 -84.2(2) . . . . ? Si4 S42 Li7 C59 145.48(9) . . . . ? Li10 S42 Li7 C59 -145.35(17) . . . . ? Li3 S42 Li7 C59 112.30(16) . . . . ? Li14 S42 Li7 C59 -120.76(16) . . . . ? Si4 S42 Li7 C62 147.7(3) . . . . ? Li10 S42 Li7 C62 -143.1(4) . . . . ? Li3 S42 Li7 C62 114.5(4) . . . . ? Li14 S42 Li7 C62 -118.6(3) . . . . ? Si4 S42 Li7 C58 118.20(11) . . . . ? Li10 S42 Li7 C58 -172.63(18) . . . . ? Li3 S42 Li7 C58 85.01(16) . . . . ? Li14 S42 Li7 C58 -148.05(15) . . . . ? Si4 S42 Li7 C57 112.01(18) . . . . ? Li10 S42 Li7 C57 -178.8(2) . . . . ? Li3 S42 Li7 C57 78.8(2) . . . . ? Li14 S42 Li7 C57 -154.23(18) . . . . ? C61 C62 Li7 O3 -174.7(2) . . . . ? C57 C62 Li7 O3 57.32(19) . . . . ? C65 C62 Li7 O3 -61.1(3) . . . . ? C61 C62 Li7 S22 -70.89(18) . . . . ? C57 C62 Li7 S22 161.10(18) . . . . ? C65 C62 Li7 S22 42.7(2) . . . . ? C61 C62 Li7 C60 29.30(16) . . . . ? C57 C62 Li7 C60 -98.71(18) . . . . ? C65 C62 Li7 C60 142.9(2) . . . . ? C57 C62 Li7 C61 -128.0(2) . . . . ? C65 C62 Li7 C61 113.6(3) . . . . ? C61 C62 Li7 C59 64.61(17) . . . . ? C57 C62 Li7 C59 -63.41(16) . . . . ? C65 C62 Li7 C59 178.2(2) . . . . ? C61 C62 Li7 S42 62.2(3) . . . . ? C57 C62 Li7 S42 -65.8(3) . . . . ? C65 C62 Li7 S42 175.8(3) . . . . ? C61 C62 Li7 C58 98.82(18) . . . . ? C57 C62 Li7 C58 -29.19(14) . . . . ? C65 C62 Li7 C58 -147.6(2) . . . . ? C61 C62 Li7 C57 128.0(2) . . . . ? C65 C62 Li7 C57 -118.4(3) . . . . ? C59 C58 Li7 O3 166.0(2) . . . . ? C57 C58 Li7 O3 -65.82(19) . . . . ? C63 C58 Li7 O3 51.3(3) . . . . ? C59 C58 Li7 S22 -77.5(4) . . . . ? C57 C58 Li7 S22 50.7(4) . . . . ? C63 C58 Li7 S22 167.8(3) . . . . ? C59 C58 Li7 C60 -29.23(16) . . . . ? C57 C58 Li7 C60 98.90(18) . . . . ? C63 C58 Li7 C60 -143.9(2) . . . . ? C59 C58 Li7 C61 -64.31(17) . . . . ? C57 C58 Li7 C61 63.83(16) . . . . ? C63 C58 Li7 C61 -179.0(2) . . . . ? C57 C58 Li7 C59 128.1(2) . . . . ? C63 C58 Li7 C59 -114.7(3) . . . . ? C59 C58 Li7 S42 61.55(18) . . . . ? C57 C58 Li7 S42 -170.31(18) . . . . ? C63 C58 Li7 S42 -53.1(3) . . . . ? C59 C58 Li7 C62 -98.98(18) . . . . ? C57 C58 Li7 C62 29.16(14) . . . . ? C63 C58 Li7 C62 146.3(2) . . . . ? C59 C58 Li7 C57 -128.1(2) . . . . ? C63 C58 Li7 C57 117.2(3) . . . . ? C62 C57 Li7 O3 -120.5(2) . . . . ? C58 C57 Li7 O3 110.70(19) . . . . ? C52 C57 Li7 O3 -5.0(3) . . . . ? C62 C57 Li7 S22 -23.5(2) . . . . ? C58 C57 Li7 S22 -152.3(2) . . . . ? C52 C57 Li7 S22 91.9(3) . . . . ? C62 C57 Li7 C60 64.51(16) . . . . ? C58 C57 Li7 C60 -64.28(16) . . . . ? C52 C57 Li7 C60 180.0(2) . . . . ? C62 C57 Li7 C61 29.96(15) . . . . ? C58 C57 Li7 C61 -98.83(18) . . . . ? C52 C57 Li7 C61 145.4(2) . . . . ? C62 C57 Li7 C59 99.16(18) . . . . ? C58 C57 Li7 C59 -29.63(15) . . . . ? C52 C57 Li7 C59 -145.4(2) . . . . ? C62 C57 Li7 S42 140.8(2) . . . . ? C58 C57 Li7 S42 12.0(2) . . . . ? C52 C57 Li7 S42 -103.7(3) . . . . ? C58 C57 Li7 C62 -128.8(2) . . . . ? C52 C57 Li7 C62 115.5(3) . . . . ? C62 C57 Li7 C58 128.8(2) . . . . ? C52 C57 Li7 C58 -115.7(3) . . . . ? Si4 O4 Li8 S12 -120.2(4) . . . . ? Li3 O4 Li8 S12 120.68(19) . . . . ? Li4 O4 Li8 S12 -1.33(19) . . . . ? Si4 O4 Li8 C85 -0.2(7) . . . . ? Li3 O4 Li8 C85 -119.3(4) . . . . ? Li4 O4 Li8 C85 118.7(3) . . . . ? Si4 O4 Li8 S32 122.3(4) . . . . ? Li3 O4 Li8 S32 3.2(2) . . . . ? Li4 O4 Li8 S32 -118.78(19) . . . . ? Si4 O4 Li8 C84 33.7(6) . . . . ? Li3 O4 Li8 C84 -85.4(2) . . . . ? Li4 O4 Li8 C84 152.6(2) . . . . ? Si4 O4 Li8 C86 -29.6(6) . . . . ? Li3 O4 Li8 C86 -148.7(2) . . . . ? Li4 O4 Li8 C86 89.3(2) . . . . ? Si4 O4 Li8 C83 30.1(5) . . . . ? Li3 O4 Li8 C83 -89.00(17) . . . . ? Li4 O4 Li8 C83 148.99(17) . . . . ? Si4 O4 Li8 C87 -23.1(5) . . . . ? Li3 O4 Li8 C87 -142.19(17) . . . . ? Li4 O4 Li8 C87 95.80(17) . . . . ? Si4 O4 Li8 C82 3.8(5) . . . . ? Li3 O4 Li8 C82 -115.29(16) . . . . ? Li4 O4 Li8 C82 122.69(16) . . . . ? Si1 S12 Li8 O4 -26.5(2) . . . . ? Li4 S12 Li8 O4 1.11(16) . . . . ? Li9 S12 Li8 O4 -97.5(2) . . . . ? Li11 S12 Li8 O4 -128.72(19) . . . . ? Si1 S12 Li8 C85 -171.38(9) . . . . ? Li4 S12 Li8 C85 -143.75(19) . . . . ? Li9 S12 Li8 C85 117.66(17) . . . . ? Li11 S12 Li8 C85 86.4(2) . . . . ? Si1 S12 Li8 S32 86.44(17) . . . . ? Li4 S12 Li8 S32 114.07(19) . . . . ? Li9 S12 Li8 S32 15.48(15) . . . . ? Li11 S12 Li8 S32 -15.8(3) . . . . ? Si1 S12 Li8 C84 -177.35(15) . . . . ? Li4 S12 Li8 C84 -149.7(3) . . . . ? Li9 S12 Li8 C84 111.7(2) . . . . ? Li11 S12 Li8 C84 80.5(3) . . . . ? Si1 S12 Li8 C86 -143.01(9) . . . . ? Li4 S12 Li8 C86 -115.38(17) . . . . ? Li9 S12 Li8 C86 146.02(16) . . . . ? Li11 S12 Li8 C86 114.79(17) . . . . ? Si1 S12 Li8 C83 -139.7(3) . . . . ? Li4 S12 Li8 C83 -112.1(4) . . . . ? Li9 S12 Li8 C83 149.3(4) . . . . ? Li11 S12 Li8 C83 118.1(3) . . . . ? Si1 S12 Li8 C87 -115.99(12) . . . . ? Li4 S12 Li8 C87 -88.36(16) . . . . ? Li9 S12 Li8 C87 173.04(17) . . . . ? Li11 S12 Li8 C87 141.81(16) . . . . ? Si1 S12 Li8 C82 -108.03(18) . . . . ? Li4 S12 Li8 C82 -80.4(2) . . . . ? Li9 S12 Li8 C82 -179.0(2) . . . . ? Li11 S12 Li8 C82 149.78(19) . . . . ? C84 C85 Li8 O4 66.7(4) . . . . ? C86 C85 Li8 O4 -57.0(4) . . . . ? C89 C85 Li8 O4 -176.1(4) . . . . ? C84 C85 Li8 S12 -171.1(2) . . . . ? C86 C85 Li8 S12 65.2(2) . . . . ? C89 C85 Li8 S12 -53.9(3) . . . . ? C84 C85 Li8 S32 -57.9(2) . . . . ? C86 C85 Li8 S32 178.4(2) . . . . ? C89 C85 Li8 S32 59.2(3) . . . . ? C86 C85 Li8 C84 -123.7(3) . . . . ? C89 C85 Li8 C84 117.2(3) . . . . ? C84 C85 Li8 C86 123.7(3) . . . . ? C89 C85 Li8 C86 -119.2(4) . . . . ? C84 C85 Li8 C83 28.96(16) . . . . ? C86 C85 Li8 C83 -94.7(2) . . . . ? C89 C85 Li8 C83 146.1(3) . . . . ? C84 C85 Li8 C87 95.1(2) . . . . ? C86 C85 Li8 C87 -28.61(17) . . . . ? C89 C85 Li8 C87 -147.8(3) . . . . ? C84 C85 Li8 C82 62.39(18) . . . . ? C86 C85 Li8 C82 -61.28(19) . . . . ? C89 C85 Li8 C82 179.6(3) . . . . ? Si3 S32 Li8 O4 34.8(2) . . . . ? Li13 S32 Li8 O4 128.17(19) . . . . ? Li3 S32 Li8 O4 -2.65(16) . . . . ? Li9 S32 Li8 O4 98.4(2) . . . . ? Si3 S32 Li8 S12 -77.75(17) . . . . ? Li13 S32 Li8 S12 15.7(2) . . . . ? Li3 S32 Li8 S12 -115.2(2) . . . . ? Li9 S32 Li8 S12 -14.08(14) . . . . ? Si3 S32 Li8 C85 -179.41(10) . . . . ? Li13 S32 Li8 C85 -86.0(2) . . . . ? Li3 S32 Li8 C85 143.2(2) . . . . ? Li9 S32 Li8 C85 -115.74(18) . . . . ? Si3 S32 Li8 C84 153.88(10) . . . . ? Li13 S32 Li8 C84 -112.71(17) . . . . ? Li3 S32 Li8 C84 116.47(18) . . . . ? Li9 S32 Li8 C84 -142.45(17) . . . . ? Si3 S32 Li8 C86 -178.32(18) . . . . ? Li13 S32 Li8 C86 -84.9(3) . . . . ? Li3 S32 Li8 C86 144.3(3) . . . . ? Li9 S32 Li8 C86 -114.6(3) . . . . ? Si3 S32 Li8 C83 125.11(11) . . . . ? Li13 S32 Li8 C83 -141.48(16) . . . . ? Li3 S32 Li8 C83 87.70(16) . . . . ? Li9 S32 Li8 C83 -171.22(17) . . . . ? Si3 S32 Li8 C87 141.9(3) . . . . ? Li13 S32 Li8 C87 -124.7(3) . . . . ? Li3 S32 Li8 C87 104.5(3) . . . . ? Li9 S32 Li8 C87 -154.5(3) . . . . ? Si3 S32 Li8 C82 115.86(16) . . . . ? Li13 S32 Li8 C82 -150.73(18) . . . . ? Li3 S32 Li8 C82 78.5(2) . . . . ? Li9 S32 Li8 C82 179.5(2) . . . . ? C85 C84 Li8 O4 -135.5(3) . . . . ? C83 C84 Li8 O4 -7.0(3) . . . . ? C85 C84 Li8 S12 11.3(3) . . . . ? C83 C84 Li8 S12 139.8(3) . . . . ? C83 C84 Li8 C85 128.5(3) . . . . ? C85 C84 Li8 S32 122.0(2) . . . . ? C83 C84 Li8 S32 -109.5(2) . . . . ? C85 C84 Li8 C86 -31.99(17) . . . . ? C83 C84 Li8 C86 96.5(2) . . . . ? C85 C84 Li8 C83 -128.5(3) . . . . ? C85 C84 Li8 C87 -65.97(18) . . . . ? C83 C84 Li8 C87 62.53(18) . . . . ? C85 C84 Li8 C82 -98.9(2) . . . . ? C83 C84 Li8 C82 29.55(16) . . . . ? C85 C86 Li8 O4 141.6(3) . . . . ? C87 C86 Li8 O4 13.0(3) . . . . ? C85 C86 Li8 S12 -115.2(2) . . . . ? C87 C86 Li8 S12 116.11(19) . . . . ? C87 C86 Li8 C85 -128.7(3) . . . . ? C85 C86 Li8 S32 -2.1(3) . . . . ? C87 C86 Li8 S32 -130.8(3) . . . . ? C85 C86 Li8 C84 32.26(19) . . . . ? C87 C86 Li8 C84 -96.4(2) . . . . ? C85 C86 Li8 C83 66.8(2) . . . . ? C87 C86 Li8 C83 -61.89(18) . . . . ? C85 C86 Li8 C87 128.7(3) . . . . ? C85 C86 Li8 C82 100.2(2) . . . . ? C87 C86 Li8 C82 -28.52(16) . . . . ? C84 C83 Li8 O4 173.9(2) . . . . ? C82 C83 Li8 O4 -58.9(2) . . . . ? C88 C83 Li8 O4 60.1(3) . . . . ? C84 C83 Li8 S12 -69.0(4) . . . . ? C82 C83 Li8 S12 58.2(4) . . . . ? C88 C83 Li8 S12 177.2(3) . . . . ? C84 C83 Li8 C85 -29.85(18) . . . . ? C82 C83 Li8 C85 97.4(2) . . . . ? C88 C83 Li8 C85 -143.6(3) . . . . ? C84 C83 Li8 S32 68.8(2) . . . . ? C82 C83 Li8 S32 -164.0(2) . . . . ? C88 C83 Li8 S32 -45.0(3) . . . . ? C82 C83 Li8 C84 127.2(3) . . . . ? C88 C83 Li8 C84 -113.8(3) . . . . ? C84 C83 Li8 C86 -65.31(19) . . . . ? C82 C83 Li8 C86 61.89(18) . . . . ? C88 C83 Li8 C86 -179.1(3) . . . . ? C84 C83 Li8 C87 -98.8(2) . . . . ? C82 C83 Li8 C87 28.36(15) . . . . ? C88 C83 Li8 C87 147.4(3) . . . . ? C84 C83 Li8 C82 -127.2(3) . . . . ? C88 C83 Li8 C82 119.0(3) . . . . ? C86 C87 Li8 O4 -168.5(2) . . . . ? C82 C87 Li8 O4 62.6(2) . . . . ? C90 C87 Li8 O4 -55.1(3) . . . . ? C86 C87 Li8 S12 -64.3(2) . . . . ? C82 C87 Li8 S12 166.82(19) . . . . ? C90 C87 Li8 S12 49.1(3) . . . . ? C86 C87 Li8 C85 29.79(18) . . . . ? C82 C87 Li8 C85 -99.1(2) . . . . ? C90 C87 Li8 C85 143.2(3) . . . . ? C86 C87 Li8 S32 79.0(3) . . . . ? C82 C87 Li8 S32 -49.9(3) . . . . ? C90 C87 Li8 S32 -167.7(3) . . . . ? C86 C87 Li8 C84 65.6(2) . . . . ? C82 C87 Li8 C84 -63.27(18) . . . . ? C90 C87 Li8 C84 179.0(3) . . . . ? C82 C87 Li8 C86 -128.9(3) . . . . ? C90 C87 Li8 C86 113.4(3) . . . . ? C86 C87 Li8 C83 100.0(2) . . . . ? C82 C87 Li8 C83 -28.86(15) . . . . ? C90 C87 Li8 C83 -146.6(3) . . . . ? C86 C87 Li8 C82 128.9(3) . . . . ? C90 C87 Li8 C82 -117.7(3) . . . . ? C87 C82 Li8 O4 -113.2(2) . . . . ? C83 C82 Li8 O4 117.5(2) . . . . ? C77 C82 Li8 O4 2.6(3) . . . . ? C87 C82 Li8 S12 -16.2(2) . . . . ? C83 C82 Li8 S12 -145.5(3) . . . . ? C77 C82 Li8 S12 99.6(3) . . . . ? C87 C82 Li8 C85 63.89(18) . . . . ? C83 C82 Li8 C85 -65.41(19) . . . . ? C77 C82 Li8 C85 179.7(3) . . . . ? C87 C82 Li8 S32 148.1(2) . . . . ? C83 C82 Li8 S32 18.8(2) . . . . ? C77 C82 Li8 S32 -96.2(3) . . . . ? C87 C82 Li8 C84 99.1(2) . . . . ? C83 C82 Li8 C84 -30.24(18) . . . . ? C77 C82 Li8 C84 -145.2(3) . . . . ? C87 C82 Li8 C86 29.16(16) . . . . ? C83 C82 Li8 C86 -100.1(2) . . . . ? C77 C82 Li8 C86 144.9(3) . . . . ? C87 C82 Li8 C83 129.3(2) . . . . ? C77 C82 Li8 C83 -114.9(3) . . . . ? C83 C82 Li8 C87 -129.3(2) . . . . ? C77 C82 Li8 C87 115.8(3) . . . . ? Si1 S12 Li9 Cl1 117.74(14) . . . . ? Li8 S12 Li9 Cl1 -110.61(17) . . . . ? Li4 S12 Li9 Cl1 -173.51(16) . . . . yes Li3 S32 Li9 Cl1 173.38(14) . . . . yes Li2 S31 Li9 Cl1 -176.99(16) . . . . yes Li1 S11 Li9 Cl1 174.59(15) . . . . yes Li11 S12 Li9 Cl1 41.68(15) . . . . ? Si1 S12 Li9 S31 -73.4(7) . . . . ? Li8 S12 Li9 S31 58.3(7) . . . . ? Li4 S12 Li9 S31 -4.6(7) . . . . ? Li11 S12 Li9 S31 -149.4(7) . . . . ? Si1 S12 Li9 S11 19.53(7) . . . . ? Li8 S12 Li9 S11 151.19(14) . . . . ? Li4 S12 Li9 S11 88.28(12) . . . . ? Li11 S12 Li9 S11 -56.53(14) . . . . ? Si1 S12 Li9 S32 -144.23(11) . . . . ? Li8 S12 Li9 S32 -12.58(13) . . . . ? Li4 S12 Li9 S32 -75.48(14) . . . . ? Li11 S12 Li9 S32 139.71(19) . . . . ? Si3 S31 Li9 Cl1 114.43(14) . . . . ? Li6 S31 Li9 Cl1 -114.04(18) . . . . ? Li13 S31 Li9 Cl1 38.05(16) . . . . ? Si3 S31 Li9 S12 -54.4(7) . . . . ? Li6 S31 Li9 S12 77.1(7) . . . . ? Li13 S31 Li9 S12 -130.8(7) . . . . ? Li2 S31 Li9 S12 14.2(7) . . . . ? Si3 S31 Li9 S11 -143.87(12) . . . . ? Li6 S31 Li9 S11 -12.35(13) . . . . ? Li13 S31 Li9 S11 139.7(2) . . . . ? Li2 S31 Li9 S11 -75.29(15) . . . . ? Si3 S31 Li9 S32 19.98(7) . . . . ? Li6 S31 Li9 S32 151.50(13) . . . . ? Li13 S31 Li9 S32 -56.41(15) . . . . ? Li2 S31 Li9 S32 88.56(11) . . . . ? Si1 S11 Li9 Cl1 -116.90(13) . . . . ? Li11 S11 Li9 Cl1 -32.93(15) . . . . ? Li6 S11 Li9 Cl1 113.95(17) . . . . ? Si1 S11 Li9 S12 -19.74(7) . . . . ? Li11 S11 Li9 S12 64.23(15) . . . . ? Li6 S11 Li9 S12 -148.89(14) . . . . ? Li1 S11 Li9 S12 -88.25(12) . . . . ? Si1 S11 Li9 S31 141.58(13) . . . . ? Li11 S11 Li9 S31 -134.4(2) . . . . ? Li6 S11 Li9 S31 12.43(13) . . . . ? Li1 S11 Li9 S31 73.07(15) . . . . ? Si1 S11 Li9 S32 65.2(6) . . . . ? Li11 S11 Li9 S32 149.2(7) . . . . ? Li6 S11 Li9 S32 -63.9(6) . . . . ? Li1 S11 Li9 S32 -3.3(6) . . . . ? Si3 S32 Li9 Cl1 -118.36(13) . . . . ? Li8 S32 Li9 Cl1 112.77(17) . . . . ? Li13 S32 Li9 Cl1 -36.81(15) . . . . ? Si3 S32 Li9 S12 141.79(13) . . . . ? Li8 S32 Li9 S12 12.92(13) . . . . ? Li13 S32 Li9 S12 -136.7(2) . . . . ? Li3 S32 Li9 S12 73.54(14) . . . . ? Si3 S32 Li9 S31 -20.34(7) . . . . ? Li8 S32 Li9 S31 -149.21(15) . . . . ? Li13 S32 Li9 S31 61.21(14) . . . . ? Li3 S32 Li9 S31 -88.60(12) . . . . ? Si3 S32 Li9 S11 59.5(6) . . . . ? Li8 S32 Li9 S11 -69.3(6) . . . . ? Li13 S32 Li9 S11 141.1(7) . . . . ? Li3 S32 Li9 S11 -8.7(6) . . . . ? Si2 S22 Li10 Cl2 105.57(15) . . . . ? Li7 S22 Li10 Cl2 -123.9(2) . . . . ? Li1 S21 Li10 Cl2 167.47(14) . . . . yes Li4 S41 Li10 Cl2 -165.16(16) . . . . yes Li2 S22 Li10 Cl2 174.15(17) . . . . yes Li12 S22 Li10 Cl2 34.55(16) . . . . ? Si2 S22 Li10 S42 -142.69(14) . . . . ? Li7 S22 Li10 S42 -12.12(15) . . . . ? Li2 S22 Li10 S42 -74.11(17) . . . . ? Li12 S22 Li10 S42 146.3(2) . . . . ? Si2 S22 Li10 S41 -36.1(5) . . . . ? Li7 S22 Li10 S41 94.5(5) . . . . ? Li2 S22 Li10 S41 32.5(6) . . . . ? Li12 S22 Li10 S41 -107.1(6) . . . . ? Si2 S22 Li10 S21 19.37(6) . . . . ? Li7 S22 Li10 S21 149.94(12) . . . . ? Li2 S22 Li10 S21 87.95(11) . . . . ? Li12 S22 Li10 S21 -51.64(12) . . . . ? Si4 S42 Li10 Cl2 -111.81(15) . . . . ? Li7 S42 Li10 Cl2 121.06(19) . . . . ? Li3 S42 Li10 Cl2 -179.37(17) . . . . yes Li14 S42 Li10 Cl2 -35.84(15) . . . . ? Si4 S42 Li10 S22 139.13(16) . . . . ? Li7 S42 Li10 S22 12.00(15) . . . . ? Li3 S42 Li10 S22 71.57(17) . . . . ? Li14 S42 Li10 S22 -144.9(2) . . . . ? Si4 S42 Li10 S41 -19.27(8) . . . . ? Li7 S42 Li10 S41 -146.41(15) . . . . ? Li3 S42 Li10 S41 -86.83(12) . . . . ? Li14 S42 Li10 S41 56.70(13) . . . . ? Si4 S42 Li10 S21 59.9(6) . . . . ? Li7 S42 Li10 S21 -67.2(6) . . . . ? Li3 S42 Li10 S21 -7.6(6) . . . . ? Li14 S42 Li10 S21 135.9(7) . . . . ? Si4 S41 Li10 Cl2 125.28(14) . . . . ? Li14 S41 Li10 Cl2 40.83(17) . . . . ? Li5 S41 Li10 Cl2 -102.04(16) . . . . ? Si4 S41 Li10 S22 -92.1(5) . . . . ? Li14 S41 Li10 S22 -176.6(6) . . . . ? Li5 S41 Li10 S22 40.6(5) . . . . ? Li4 S41 Li10 S22 -22.6(6) . . . . ? Si4 S41 Li10 S42 19.31(8) . . . . ? Li14 S41 Li10 S42 -65.14(17) . . . . ? Li5 S41 Li10 S42 151.98(15) . . . . ? Li4 S41 Li10 S42 88.87(13) . . . . ? Si4 S41 Li10 S21 -143.66(11) . . . . ? Li14 S41 Li10 S21 131.88(19) . . . . ? Li5 S41 Li10 S21 -10.99(12) . . . . ? Li4 S41 Li10 S21 -74.11(13) . . . . ? Si2 S21 Li10 Cl2 -123.17(12) . . . . ? Li12 S21 Li10 Cl2 -37.54(15) . . . . ? Li5 S21 Li10 Cl2 106.64(16) . . . . ? Si2 S21 Li10 S22 -19.94(7) . . . . ? Li12 S21 Li10 S22 65.69(15) . . . . ? Li1 S21 Li10 S22 -89.30(12) . . . . ? Li5 S21 Li10 S22 -150.13(15) . . . . ? Si2 S21 Li10 S42 64.8(6) . . . . ? Li12 S21 Li10 S42 150.4(7) . . . . ? Li1 S21 Li10 S42 -4.6(6) . . . . ? Li5 S21 Li10 S42 -65.4(6) . . . . ? Si2 S21 Li10 S41 141.77(13) . . . . ? Li12 S21 Li10 S41 -132.6(2) . . . . ? Li1 S21 Li10 S41 72.40(14) . . . . ? Li5 S21 Li10 S41 11.58(12) . . . . ? C21 C16 Li11 Cl1 90.4(7) . . . . ? C17 C16 Li11 Cl1 -33.6(6) . . . . ? C6 C16 Li11 Cl1 -150.4(6) . . . . ? C21 C16 Li11 C17 124.0(2) . . . . ? C6 C16 Li11 C17 -116.8(3) . . . . ? C21 C16 Li11 S11 -75.47(18) . . . . ? C17 C16 Li11 S11 160.5(2) . . . . ? C6 C16 Li11 S11 43.7(3) . . . . ? C21 C16 Li11 C18 93.47(17) . . . . ? C17 C16 Li11 C18 -30.52(14) . . . . ? C6 C16 Li11 C18 -147.3(2) . . . . ? C17 C16 Li11 C21 -124.0(2) . . . . ? C6 C16 Li11 C21 119.2(3) . . . . ? C21 C16 Li11 C20 28.61(14) . . . . ? C17 C16 Li11 C20 -95.37(17) . . . . ? C6 C16 Li11 C20 147.8(2) . . . . ? C21 C16 Li11 S12 -156.12(18) . . . . ? C17 C16 Li11 S12 79.90(18) . . . . ? C6 C16 Li11 S12 -36.9(3) . . . . ? C21 C16 Li11 C19 60.73(16) . . . . ? C17 C16 Li11 C19 -63.25(15) . . . . ? C6 C16 Li11 C19 179.9(2) . . . . ? C18 C17 Li11 Cl1 38.8(3) . . . . ? C16 C17 Li11 Cl1 164.5(3) . . . . ? C22 C17 Li11 Cl1 -79.5(3) . . . . ? C18 C17 Li11 C16 -125.7(2) . . . . ? C22 C17 Li11 C16 116.0(3) . . . . ? C18 C17 Li11 S11 -149.2(3) . . . . ? C16 C17 Li11 S11 -23.5(2) . . . . ? C22 C17 Li11 S11 92.6(3) . . . . ? C16 C17 Li11 C18 125.7(2) . . . . ? C22 C17 Li11 C18 -118.3(3) . . . . ? C18 C17 Li11 C21 -94.03(18) . . . . ? C16 C17 Li11 C21 31.68(14) . . . . ? C22 C17 Li11 C21 147.7(2) . . . . ? C18 C17 Li11 C20 -60.42(17) . . . . ? C16 C17 Li11 C20 65.29(16) . . . . ? C22 C17 Li11 C20 -178.7(2) . . . . ? C18 C17 Li11 S12 134.97(19) . . . . ? C16 C17 Li11 S12 -99.33(17) . . . . ? C22 C17 Li11 S12 16.7(2) . . . . ? C18 C17 Li11 C19 -27.53(15) . . . . ? C16 C17 Li11 C19 98.17(18) . . . . ? C22 C17 Li11 C19 -145.8(2) . . . . ? Si1 S11 Li11 Cl1 121.13(19) . . . . ? Li6 S11 Li11 Cl1 -1.7(3) . . . . ? Li1 S11 Li11 Cl1 85.8(3) . . . . ? Li9 S11 Li11 Cl1 36.88(17) . . . . ? Si1 S11 Li11 C16 -64.64(13) . . . . ? Li6 S11 Li11 C16 172.50(13) . . . . ? Li1 S11 Li11 C16 -99.9(2) . . . . ? Li9 S11 Li11 C16 -148.9(2) . . . . ? Si1 S11 Li11 C17 -52.1(2) . . . . ? Li6 S11 Li11 C17 -174.94(19) . . . . ? Li1 S11 Li11 C17 -87.4(3) . . . . ? Li9 S11 Li11 C17 -136.3(3) . . . . ? Si1 S11 Li11 C18 -82.0(4) . . . . ? Li6 S11 Li11 C18 155.1(3) . . . . ? Li1 S11 Li11 C18 -117.3(4) . . . . ? Li9 S11 Li11 C18 -166.3(5) . . . . ? Si1 S11 Li11 C21 -95.62(12) . . . . ? Li6 S11 Li11 C21 141.52(14) . . . . ? Li1 S11 Li11 C21 -130.9(2) . . . . ? Li9 S11 Li11 C21 -179.9(2) . . . . ? Si1 S11 Li11 C20 -119.41(15) . . . . ? Li6 S11 Li11 C20 117.73(17) . . . . ? Li1 S11 Li11 C20 -154.71(18) . . . . ? Li9 S11 Li11 C20 156.3(2) . . . . ? Si1 S11 Li11 S12 26.54(7) . . . . ? Li6 S11 Li11 S12 -96.32(15) . . . . ? Li1 S11 Li11 S12 -8.8(3) . . . . ? Li9 S11 Li11 S12 -57.71(13) . . . . ? Si1 S11 Li11 C19 -123.0(3) . . . . ? Li6 S11 Li11 C19 114.1(2) . . . . ? Li1 S11 Li11 C19 -158.3(2) . . . . ? Li9 S11 Li11 C19 152.7(3) . . . . ? C19 C18 Li11 Cl1 80.5(2) . . . . ? C17 C18 Li11 Cl1 -149.2(2) . . . . ? C19 C18 Li11 C16 -98.3(2) . . . . ? C17 C18 Li11 C16 31.98(15) . . . . ? C19 C18 Li11 C17 -130.3(3) . . . . ? C19 C18 Li11 S11 -77.4(4) . . . . ? C17 C18 Li11 S11 52.9(4) . . . . ? C19 C18 Li11 C21 -62.30(18) . . . . ? C17 C18 Li11 C21 67.95(17) . . . . ? C19 C18 Li11 C20 -29.40(16) . . . . ? C17 C18 Li11 C20 100.85(19) . . . . ? C19 C18 Li11 S12 -178.1(2) . . . . ? C17 C18 Li11 S12 -47.8(2) . . . . ? C17 C18 Li11 C19 130.3(3) . . . . ? C20 C21 Li11 Cl1 -13.2(4) . . . . ? C16 C21 Li11 Cl1 -141.3(4) . . . . ? C24 C21 Li11 Cl1 105.5(4) . . . . ? C20 C21 Li11 C16 128.2(2) . . . . ? C24 C21 Li11 C16 -113.1(3) . . . . ? C20 C21 Li11 C17 95.39(18) . . . . ? C16 C21 Li11 C17 -32.81(14) . . . . ? C24 C21 Li11 C17 -145.9(2) . . . . ? C20 C21 Li11 S11 -128.18(19) . . . . ? C16 C21 Li11 S11 103.62(18) . . . . ? C24 C21 Li11 S11 -9.5(3) . . . . ? C20 C21 Li11 C18 59.89(16) . . . . ? C16 C21 Li11 C18 -68.31(16) . . . . ? C24 C21 Li11 C18 178.6(2) . . . . ? C16 C21 Li11 C20 -128.2(2) . . . . ? C24 C21 Li11 C20 118.7(3) . . . . ? C20 C21 Li11 S12 156.2(2) . . . . ? C16 C21 Li11 S12 28.0(2) . . . . ? C24 C21 Li11 S12 -85.1(3) . . . . ? C20 C21 Li11 C19 26.94(15) . . . . ? C16 C21 Li11 C19 -101.26(18) . . . . ? C24 C21 Li11 C19 145.6(2) . . . . ? C21 C20 Li11 Cl1 171.2(3) . . . . ? C19 C20 Li11 Cl1 -56.7(2) . . . . ? C21 C20 Li11 C16 -30.44(15) . . . . ? C19 C20 Li11 C16 101.63(19) . . . . ? C21 C20 Li11 C17 -67.60(17) . . . . ? C19 C20 Li11 C17 64.47(17) . . . . ? C21 C20 Li11 S11 53.36(19) . . . . ? C19 C20 Li11 S11 -174.6(2) . . . . ? C21 C20 Li11 C18 -102.45(18) . . . . ? C19 C20 Li11 C18 29.62(15) . . . . ? C19 C20 Li11 C21 132.1(2) . . . . ? C21 C20 Li11 S12 -39.0(4) . . . . ? C19 C20 Li11 S12 93.1(4) . . . . ? C21 C20 Li11 C19 -132.1(2) . . . . ? Si1 S12 Li11 Cl1 -136.01(16) . . . . ? Li8 S12 Li11 Cl1 -8.7(3) . . . . ? Li4 S12 Li11 Cl1 -100.7(2) . . . . ? Li9 S12 Li11 Cl1 -44.29(15) . . . . ? Si1 S12 Li11 C16 65.03(13) . . . . ? Li8 S12 Li11 C16 -167.69(14) . . . . ? Li4 S12 Li11 C16 100.4(2) . . . . ? Li9 S12 Li11 C16 156.8(2) . . . . ? Si1 S12 Li11 C17 97.64(13) . . . . ? Li8 S12 Li11 C17 -135.07(15) . . . . ? Li4 S12 Li11 C17 132.97(17) . . . . ? Li9 S12 Li11 C17 -170.6(2) . . . . ? Si1 S12 Li11 S11 -27.09(7) . . . . ? Li8 S12 Li11 S11 100.20(17) . . . . ? Li4 S12 Li11 S11 8.2(2) . . . . ? Li9 S12 Li11 S11 64.63(15) . . . . ? Si1 S12 Li11 C18 120.54(17) . . . . ? Li8 S12 Li11 C18 -112.17(19) . . . . ? Li4 S12 Li11 C18 155.87(17) . . . . ? Li9 S12 Li11 C18 -147.7(2) . . . . ? Si1 S12 Li11 C21 50.64(18) . . . . ? Li8 S12 Li11 C21 177.92(17) . . . . ? Li4 S12 Li11 C21 86.0(3) . . . . ? Li9 S12 Li11 C21 142.4(3) . . . . ? Si1 S12 Li11 C20 72.1(4) . . . . ? Li8 S12 Li11 C20 -160.7(3) . . . . ? Li4 S12 Li11 C20 107.4(4) . . . . ? Li9 S12 Li11 C20 163.8(4) . . . . ? Si1 S12 Li11 C19 119.1(3) . . . . ? Li8 S12 Li11 C19 -113.6(3) . . . . ? Li4 S12 Li11 C19 154.5(2) . . . . ? Li9 S12 Li11 C19 -149.1(3) . . . . ? C18 C19 Li11 Cl1 -103.3(2) . . . . ? C20 C19 Li11 Cl1 129.0(2) . . . . ? C23 C19 Li11 Cl1 10.8(3) . . . . ? C18 C19 Li11 C16 65.56(18) . . . . ? C20 C19 Li11 C16 -62.09(18) . . . . ? C23 C19 Li11 C16 179.7(3) . . . . ? C18 C19 Li11 C17 29.12(16) . . . . ? C20 C19 Li11 C17 -98.52(19) . . . . ? C23 C19 Li11 C17 143.3(3) . . . . ? C18 C19 Li11 S11 134.8(3) . . . . ? C20 C19 Li11 S11 7.2(3) . . . . ? C23 C19 Li11 S11 -111.0(3) . . . . ? C20 C19 Li11 C18 -127.6(3) . . . . ? C23 C19 Li11 C18 114.2(3) . . . . ? C18 C19 Li11 C21 100.33(19) . . . . ? C20 C19 Li11 C21 -27.31(15) . . . . ? C23 C19 Li11 C21 -145.5(3) . . . . ? C18 C19 Li11 C20 127.6(3) . . . . ? C23 C19 Li11 C20 -118.2(3) . . . . ? C18 C19 Li11 S12 2.7(3) . . . . ? C20 C19 Li11 S12 -125.0(3) . . . . ? C23 C19 Li11 S12 116.9(3) . . . . ? Si2 S21 Li12 Cl2 124.48(19) . . . . ? Li1 S21 Li12 Cl2 80.5(3) . . . . ? Li5 S21 Li12 Cl2 8.6(2) . . . . ? Li10 S21 Li12 Cl2 43.50(16) . . . . ? Si2 S21 Li12 C45 -78.2(3) . . . . ? Li1 S21 Li12 C45 -122.2(3) . . . . ? Li5 S21 Li12 C45 165.9(3) . . . . ? Li10 S21 Li12 C45 -159.2(4) . . . . ? Si2 S21 Li12 S22 24.80(7) . . . . ? Li1 S21 Li12 S22 -19.2(2) . . . . ? Li5 S21 Li12 S22 -91.12(14) . . . . ? Li10 S21 Li12 S22 -56.18(13) . . . . ? Si2 S21 Li12 C44 -119.1(2) . . . . ? Li1 S21 Li12 C44 -163.08(19) . . . . ? Li5 S21 Li12 C44 125.0(2) . . . . ? Li10 S21 Li12 C44 159.9(3) . . . . ? Si2 S21 Li12 C41 -60.93(11) . . . . ? Li1 S21 Li12 C41 -104.90(19) . . . . ? Li5 S21 Li12 C41 -176.85(13) . . . . ? Li10 S21 Li12 C41 -141.9(2) . . . . ? Si2 S21 Li12 C43 -115.04(14) . . . . ? Li1 S21 Li12 C43 -159.01(15) . . . . ? Li5 S21 Li12 C43 129.04(15) . . . . ? Li10 S21 Li12 C43 164.0(2) . . . . ? Si2 S21 Li12 C46 -50.46(18) . . . . ? Li1 S21 Li12 C46 -94.4(2) . . . . ? Li5 S21 Li12 C46 -166.38(18) . . . . ? Li10 S21 Li12 C46 -131.4(3) . . . . ? Si2 S21 Li12 C42 -90.05(10) . . . . ? Li1 S21 Li12 C42 -134.02(16) . . . . ? Li5 S21 Li12 C42 154.03(12) . . . . ? Li10 S21 Li12 C42 -171.0(2) . . . . ? C44 C45 Li12 Cl2 81.6(2) . . . . ? C46 C45 Li12 Cl2 -149.7(2) . . . . ? C44 C45 Li12 S21 -77.7(4) . . . . ? C46 C45 Li12 S21 50.9(4) . . . . ? C44 C45 Li12 S22 -175.1(2) . . . . ? C46 C45 Li12 S22 -46.42(19) . . . . ? C46 C45 Li12 C44 128.7(2) . . . . ? C44 C45 Li12 C41 -99.02(19) . . . . ? C46 C45 Li12 C41 29.64(14) . . . . ? C44 C45 Li12 C43 -30.71(15) . . . . ? C46 C45 Li12 C43 97.95(18) . . . . ? C44 C45 Li12 C46 -128.7(2) . . . . ? C44 C45 Li12 C42 -64.53(17) . . . . ? C46 C45 Li12 C42 64.13(16) . . . . ? Si2 S22 Li12 Cl2 -139.25(16) . . . . ? Li10 S22 Li12 Cl2 -35.33(16) . . . . ? Li7 S22 Li12 Cl2 -6.2(3) . . . . ? Li2 S22 Li12 Cl2 -101.9(2) . . . . ? Si2 S22 Li12 S21 -25.02(7) . . . . ? Li10 S22 Li12 S21 78.91(16) . . . . ? Li7 S22 Li12 S21 108.05(17) . . . . ? Li2 S22 Li12 S21 12.3(2) . . . . ? Si2 S22 Li12 C45 120.23(15) . . . . ? Li10 S22 Li12 C45 -135.8(2) . . . . ? Li7 S22 Li12 C45 -106.71(19) . . . . ? Li2 S22 Li12 C45 157.59(16) . . . . ? Si2 S22 Li12 C44 116.8(3) . . . . ? Li10 S22 Li12 C44 -139.3(3) . . . . ? Li7 S22 Li12 C44 -110.2(3) . . . . ? Li2 S22 Li12 C44 154.1(2) . . . . ? Si2 S22 Li12 C41 67.68(10) . . . . ? Li10 S22 Li12 C41 171.6(2) . . . . ? Li7 S22 Li12 C41 -159.26(14) . . . . ? Li2 S22 Li12 C41 105.04(19) . . . . ? Si2 S22 Li12 C43 73.1(3) . . . . ? Li10 S22 Li12 C43 177.0(4) . . . . ? Li7 S22 Li12 C43 -153.9(3) . . . . ? Li2 S22 Li12 C43 110.4(3) . . . . ? Si2 S22 Li12 C46 98.17(11) . . . . ? Li10 S22 Li12 C46 -157.91(19) . . . . ? Li7 S22 Li12 C46 -128.77(16) . . . . ? Li2 S22 Li12 C46 135.52(16) . . . . ? Si2 S22 Li12 C42 54.27(15) . . . . ? Li10 S22 Li12 C42 158.2(2) . . . . ? Li7 S22 Li12 C42 -172.67(15) . . . . ? Li2 S22 Li12 C42 91.6(2) . . . . ? C43 C44 Li12 Cl2 133.5(2) . . . . ? C45 C44 Li12 Cl2 -101.1(2) . . . . ? C48 C44 Li12 Cl2 15.3(3) . . . . ? C43 C44 Li12 S21 8.0(3) . . . . ? C45 C44 Li12 S21 133.3(3) . . . . ? C48 C44 Li12 S21 -110.3(3) . . . . ? C43 C44 Li12 C45 -125.4(2) . . . . ? C48 C44 Li12 C45 116.4(3) . . . . ? C43 C44 Li12 S22 -118.8(3) . . . . ? C45 C44 Li12 S22 6.6(3) . . . . ? C48 C44 Li12 S22 123.0(3) . . . . ? C43 C44 Li12 C41 -62.16(17) . . . . ? C45 C44 Li12 C41 63.19(17) . . . . ? C48 C44 Li12 C41 179.6(3) . . . . ? C45 C44 Li12 C43 125.4(2) . . . . ? C48 C44 Li12 C43 -118.2(3) . . . . ? C43 C44 Li12 C46 -96.20(18) . . . . ? C45 C44 Li12 C46 29.15(15) . . . . ? C48 C44 Li12 C46 145.6(3) . . . . ? C43 C44 Li12 C42 -28.42(15) . . . . ? C45 C44 Li12 C42 96.93(18) . . . . ? C48 C44 Li12 C42 -146.6(3) . . . . ? C46 C41 Li12 Cl2 -28.3(5) . . . . ? C42 C41 Li12 Cl2 98.0(5) . . . . ? C31 C41 Li12 Cl2 -146.8(4) . . . . ? C46 C41 Li12 S21 162.32(19) . . . . ? C42 C41 Li12 S21 -71.37(17) . . . . ? C31 C41 Li12 S21 43.9(2) . . . . ? C46 C41 Li12 C45 -29.67(15) . . . . ? C42 C41 Li12 C45 96.64(17) . . . . ? C31 C41 Li12 C45 -148.1(2) . . . . ? C46 C41 Li12 S22 78.34(17) . . . . ? C42 C41 Li12 S22 -155.35(18) . . . . ? C31 C41 Li12 S22 -40.1(2) . . . . ? C46 C41 Li12 C44 -63.93(16) . . . . ? C42 C41 Li12 C44 62.37(16) . . . . ? C31 C41 Li12 C44 177.6(2) . . . . ? C46 C41 Li12 C43 -97.39(17) . . . . ? C42 C41 Li12 C43 28.92(14) . . . . ? C31 C41 Li12 C43 144.1(2) . . . . ? C42 C41 Li12 C46 126.3(2) . . . . ? C31 C41 Li12 C46 -118.5(3) . . . . ? C46 C41 Li12 C42 -126.3(2) . . . . ? C31 C41 Li12 C42 115.2(3) . . . . ? C44 C43 Li12 Cl2 -51.7(2) . . . . ? C42 C43 Li12 Cl2 178.6(2) . . . . ? C44 C43 Li12 S21 -173.8(2) . . . . ? C42 C43 Li12 S21 56.46(18) . . . . ? C44 C43 Li12 C45 31.29(16) . . . . ? C42 C43 Li12 C45 -98.43(18) . . . . ? C44 C43 Li12 S22 93.7(3) . . . . ? C42 C43 Li12 S22 -36.0(3) . . . . ? C42 C43 Li12 C44 -129.7(2) . . . . ? C44 C43 Li12 C41 100.38(19) . . . . ? C42 C43 Li12 C41 -29.34(14) . . . . ? C44 C43 Li12 C46 65.83(17) . . . . ? C42 C43 Li12 C46 -63.89(16) . . . . ? C44 C43 Li12 C42 129.7(2) . . . . ? C45 C46 Li12 Cl2 36.9(2) . . . . ? C41 C46 Li12 Cl2 164.7(3) . . . . ? C49 C46 Li12 Cl2 -77.9(3) . . . . ? C45 C46 Li12 S21 -148.7(3) . . . . ? C41 C46 Li12 S21 -20.8(2) . . . . ? C49 C46 Li12 S21 96.6(3) . . . . ? C41 C46 Li12 C45 127.9(2) . . . . ? C49 C46 Li12 C45 -114.7(3) . . . . ? C45 C46 Li12 S22 134.14(19) . . . . ? C41 C46 Li12 S22 -98.01(17) . . . . ? C49 C46 Li12 S22 19.4(3) . . . . ? C45 C46 Li12 C44 -29.34(16) . . . . ? C41 C46 Li12 C44 98.51(18) . . . . ? C49 C46 Li12 C44 -144.1(3) . . . . ? C45 C46 Li12 C41 -127.9(2) . . . . ? C49 C46 Li12 C41 117.4(3) . . . . ? C45 C46 Li12 C43 -63.60(17) . . . . ? C41 C46 Li12 C43 64.25(16) . . . . ? C49 C46 Li12 C43 -178.3(2) . . . . ? C45 C46 Li12 C42 -97.44(18) . . . . ? C41 C46 Li12 C42 30.42(14) . . . . ? C49 C46 Li12 C42 147.8(2) . . . . ? C43 C42 Li12 Cl2 -2.1(4) . . . . ? C41 C42 Li12 Cl2 -130.8(4) . . . . ? C47 C42 Li12 Cl2 113.4(4) . . . . ? C43 C42 Li12 S21 -124.05(19) . . . . ? C41 C42 Li12 S21 107.30(17) . . . . ? C47 C42 Li12 S21 -8.6(3) . . . . ? C43 C42 Li12 C45 63.51(17) . . . . ? C41 C42 Li12 C45 -65.14(16) . . . . ? C47 C42 Li12 C45 179.0(2) . . . . ? C43 C42 Li12 S22 155.7(2) . . . . ? C41 C42 Li12 S22 27.02(19) . . . . ? C47 C42 Li12 S22 -88.9(3) . . . . ? C43 C42 Li12 C44 28.63(15) . . . . ? C41 C42 Li12 C44 -100.03(18) . . . . ? C47 C42 Li12 C44 144.1(2) . . . . ? C43 C42 Li12 C41 128.7(2) . . . . ? C47 C42 Li12 C41 -115.9(3) . . . . ? C41 C42 Li12 C43 -128.7(2) . . . . ? C47 C42 Li12 C43 115.4(3) . . . . ? C43 C42 Li12 C46 98.12(18) . . . . ? C41 C42 Li12 C46 -30.54(14) . . . . ? C47 C42 Li12 C46 -146.4(2) . . . . ? Si3 S32 Li13 Cl1 126.82(18) . . . . ? Li8 S32 Li13 Cl1 7.8(3) . . . . ? Li3 S32 Li13 Cl1 89.0(2) . . . . ? Li9 S32 Li13 Cl1 41.28(16) . . . . ? Si3 S32 Li13 C66 -63.07(12) . . . . ? Li8 S32 Li13 C66 177.86(13) . . . . ? Li3 S32 Li13 C66 -100.9(2) . . . . ? Li9 S32 Li13 C66 -148.6(2) . . . . ? Si3 S32 Li13 S31 25.98(7) . . . . ? Li8 S32 Li13 S31 -93.09(15) . . . . ? Li3 S32 Li13 S31 -11.8(2) . . . . ? Li9 S32 Li13 S31 -59.56(13) . . . . ? Si3 S32 Li13 C70 -118.30(16) . . . . ? Li8 S32 Li13 C70 122.63(17) . . . . ? Li3 S32 Li13 C70 -156.12(16) . . . . ? Li9 S32 Li13 C70 156.2(2) . . . . ? Si3 S32 Li13 C71 -93.70(11) . . . . ? Li8 S32 Li13 C71 147.23(14) . . . . ? Li3 S32 Li13 C71 -131.52(17) . . . . ? Li9 S32 Li13 C71 -179.2(2) . . . . ? Si3 S32 Li13 C67 -50.95(19) . . . . ? Li8 S32 Li13 C67 -170.02(18) . . . . ? Li3 S32 Li13 C67 -88.8(3) . . . . ? Li9 S32 Li13 C67 -136.5(3) . . . . ? Si3 S32 Li13 C68 -76.9(4) . . . . ? Li8 S32 Li13 C68 164.1(4) . . . . ? Li3 S32 Li13 C68 -114.7(4) . . . . ? Li9 S32 Li13 C68 -162.4(5) . . . . ? Si3 S32 Li13 C69 -121.3(3) . . . . ? Li8 S32 Li13 C69 119.7(3) . . . . ? Li3 S32 Li13 C69 -159.1(2) . . . . ? Li9 S32 Li13 C69 153.2(3) . . . . ? C67 C66 Li13 Cl1 -43.3(6) . . . . ? C71 C66 Li13 Cl1 82.0(6) . . . . ? C56 C66 Li13 Cl1 -161.4(5) . . . . ? C67 C66 Li13 S32 159.9(2) . . . . ? C71 C66 Li13 S32 -74.8(2) . . . . ? C56 C66 Li13 S32 41.8(3) . . . . ? C67 C66 Li13 S31 76.82(19) . . . . ? C71 C66 Li13 S31 -157.9(2) . . . . ? C56 C66 Li13 S31 -41.3(3) . . . . ? C67 C66 Li13 C70 -95.5(2) . . . . ? C71 C66 Li13 C70 29.8(2) . . . . ? C56 C66 Li13 C70 146.4(3) . . . . ? C67 C66 Li13 C71 -125.3(2) . . . . ? C56 C66 Li13 C71 116.6(3) . . . . ? C71 C66 Li13 C67 125.3(2) . . . . ? C56 C66 Li13 C67 -118.1(3) . . . . ? C67 C66 Li13 C68 -29.25(18) . . . . ? C71 C66 Li13 C68 96.0(2) . . . . ? C56 C66 Li13 C68 -147.4(2) . . . . ? C67 C66 Li13 C69 -62.4(2) . . . . ? C71 C66 Li13 C69 62.8(2) . . . . ? C56 C66 Li13 C69 179.4(3) . . . . ? Si3 S31 Li13 Cl1 -135.02(17) . . . . ? Li6 S31 Li13 Cl1 -4.3(3) . . . . ? Li9 S31 Li13 Cl1 -40.45(16) . . . . ? Li2 S31 Li13 Cl1 -97.3(2) . . . . ? Si3 S31 Li13 S32 -25.98(8) . . . . ? Li6 S31 Li13 S32 104.75(17) . . . . ? Li9 S31 Li13 S32 68.59(15) . . . . ? Li2 S31 Li13 S32 11.7(2) . . . . ? Si3 S31 Li13 C66 66.26(13) . . . . ? Li6 S31 Li13 C66 -163.01(14) . . . . ? Li9 S31 Li13 C66 160.8(2) . . . . ? Li2 S31 Li13 C66 103.9(2) . . . . ? Si3 S31 Li13 C70 77.2(4) . . . . ? Li6 S31 Li13 C70 -152.1(4) . . . . ? Li9 S31 Li13 C70 171.8(5) . . . . ? Li2 S31 Li13 C70 114.9(4) . . . . ? Si3 S31 Li13 C71 53.3(2) . . . . ? Li6 S31 Li13 C71 -175.99(17) . . . . ? Li9 S31 Li13 C71 147.9(3) . . . . ? Li2 S31 Li13 C71 91.0(3) . . . . ? Si3 S31 Li13 C67 97.01(12) . . . . ? Li6 S31 Li13 C67 -132.26(15) . . . . ? Li9 S31 Li13 C67 -168.4(2) . . . . ? Li2 S31 Li13 C67 134.70(17) . . . . ? Si3 S31 Li13 C68 120.69(17) . . . . ? Li6 S31 Li13 C68 -108.58(19) . . . . ? Li9 S31 Li13 C68 -144.7(2) . . . . ? Li2 S31 Li13 C68 158.37(17) . . . . ? Si3 S31 Li13 C69 121.4(3) . . . . ? Li6 S31 Li13 C69 -107.9(3) . . . . ? Li9 S31 Li13 C69 -144.0(3) . . . . ? Li2 S31 Li13 C69 159.1(2) . . . . ? C69 C70 Li13 Cl1 -59.3(3) . . . . ? C71 C70 Li13 Cl1 169.6(3) . . . . ? C69 C70 Li13 S32 -175.8(3) . . . . ? C71 C70 Li13 S32 53.1(2) . . . . ? C69 C70 Li13 C66 100.8(3) . . . . ? C71 C70 Li13 C66 -30.28(18) . . . . ? C69 C70 Li13 S31 87.5(5) . . . . ? C71 C70 Li13 S31 -43.5(5) . . . . ? C69 C70 Li13 C71 131.1(3) . . . . ? C69 C70 Li13 C67 65.5(2) . . . . ? C71 C70 Li13 C67 -65.5(2) . . . . ? C69 C70 Li13 C68 31.1(2) . . . . ? C71 C70 Li13 C68 -100.0(2) . . . . ? C71 C70 Li13 C69 -131.1(3) . . . . ? C70 C71 Li13 Cl1 -15.0(4) . . . . ? C66 C71 Li13 Cl1 -142.4(4) . . . . ? C74 C71 Li13 Cl1 102.1(4) . . . . ? C70 C71 Li13 S32 -128.4(2) . . . . ? C66 C71 Li13 S32 104.09(19) . . . . ? C74 C71 Li13 S32 -11.3(3) . . . . ? C70 C71 Li13 C66 127.5(3) . . . . ? C74 C71 Li13 C66 -115.4(3) . . . . ? C70 C71 Li13 S31 152.8(3) . . . . ? C66 C71 Li13 S31 25.3(2) . . . . ? C74 C71 Li13 S31 -90.1(3) . . . . ? C66 C71 Li13 C70 -127.5(3) . . . . ? C74 C71 Li13 C70 117.1(3) . . . . ? C70 C71 Li13 C67 96.3(2) . . . . ? C66 C71 Li13 C67 -31.12(15) . . . . ? C74 C71 Li13 C67 -146.5(3) . . . . ? C70 C71 Li13 C68 61.7(2) . . . . ? C66 C71 Li13 C68 -65.73(19) . . . . ? C74 C71 Li13 C68 178.9(3) . . . . ? C70 C71 Li13 C69 27.6(2) . . . . ? C66 C71 Li13 C69 -99.9(2) . . . . ? C74 C71 Li13 C69 144.7(3) . . . . ? C66 C67 Li13 Cl1 158.9(3) . . . . ? C68 C67 Li13 Cl1 30.4(3) . . . . ? C72 C67 Li13 Cl1 -85.5(3) . . . . ? C66 C67 Li13 S32 -23.7(2) . . . . ? C68 C67 Li13 S32 -152.2(3) . . . . ? C72 C67 Li13 S32 91.8(3) . . . . ? C68 C67 Li13 C66 -128.5(3) . . . . ? C72 C67 Li13 C66 115.6(3) . . . . ? C66 C67 Li13 S31 -100.95(18) . . . . ? C68 C67 Li13 S31 130.6(2) . . . . ? C72 C67 Li13 S31 14.6(3) . . . . ? C66 C67 Li13 C70 66.3(2) . . . . ? C68 C67 Li13 C70 -62.2(2) . . . . ? C72 C67 Li13 C70 -178.1(3) . . . . ? C66 C67 Li13 C71 31.39(15) . . . . ? C68 C67 Li13 C71 -97.1(2) . . . . ? C72 C67 Li13 C71 147.0(3) . . . . ? C66 C67 Li13 C68 128.5(3) . . . . ? C72 C67 Li13 C68 -115.9(3) . . . . ? C66 C67 Li13 C69 100.4(2) . . . . ? C68 C67 Li13 C69 -28.1(2) . . . . ? C72 C67 Li13 C69 -144.0(3) . . . . ? C69 C68 Li13 Cl1 73.4(3) . . . . ? C67 C68 Li13 Cl1 -156.2(3) . . . . ? C69 C68 Li13 S32 -84.0(4) . . . . ? C67 C68 Li13 S32 46.4(5) . . . . ? C69 C68 Li13 C66 -100.8(3) . . . . ? C67 C68 Li13 C66 29.59(17) . . . . ? C69 C68 Li13 S31 179.0(3) . . . . ? C67 C68 Li13 S31 -50.6(2) . . . . ? C69 C68 Li13 C70 -30.9(2) . . . . ? C67 C68 Li13 C70 99.5(2) . . . . ? C69 C68 Li13 C71 -65.4(2) . . . . ? C67 C68 Li13 C71 65.0(2) . . . . ? C69 C68 Li13 C67 -130.4(3) . . . . ? C67 C68 Li13 C69 130.4(3) . . . . ? C70 C69 Li13 Cl1 125.0(3) . . . . ? C68 C69 Li13 Cl1 -109.7(3) . . . . ? C73 C69 Li13 Cl1 6.9(5) . . . . ? C70 C69 Li13 S32 5.7(3) . . . . ? C68 C69 Li13 S32 131.0(3) . . . . ? C73 C69 Li13 S32 -112.4(5) . . . . ? C70 C69 Li13 C66 -62.7(2) . . . . ? C68 C69 Li13 C66 62.6(2) . . . . ? C73 C69 Li13 C66 179.2(5) . . . . ? C70 C69 Li13 S31 -126.6(3) . . . . ? C68 C69 Li13 S31 -1.3(4) . . . . ? C73 C69 Li13 S31 115.3(5) . . . . ? C68 C69 Li13 C70 125.3(3) . . . . ? C73 C69 Li13 C70 -118.1(6) . . . . ? C70 C69 Li13 C71 -28.22(18) . . . . ? C68 C69 Li13 C71 97.1(2) . . . . ? C73 C69 Li13 C71 -146.3(5) . . . . ? C70 C69 Li13 C67 -96.8(2) . . . . ? C68 C69 Li13 C67 28.47(19) . . . . ? C73 C69 Li13 C67 145.1(5) . . . . ? C70 C69 Li13 C68 -125.3(3) . . . . ? C73 C69 Li13 C68 116.6(6) . . . . ? C96 C91 Li14 Cl2 -75.9(8) . . . . ? C92 C91 Li14 Cl2 48.7(8) . . . . ? C81 C91 Li14 Cl2 166.9(7) . . . . ? C96 C91 Li14 S41 73.5(2) . . . . ? C92 C91 Li14 S41 -161.8(2) . . . . ? C81 C91 Li14 S41 -43.7(3) . . . . ? C96 C91 Li14 C92 -124.6(2) . . . . ? C81 C91 Li14 C92 118.2(3) . . . . ? C92 C91 Li14 C96 124.6(2) . . . . ? C81 C91 Li14 C96 -117.2(3) . . . . ? C96 C91 Li14 C93 -95.07(18) . . . . ? C92 C91 Li14 C93 29.58(16) . . . . ? C81 C91 Li14 C93 147.8(2) . . . . ? C96 C91 Li14 C95 -29.26(14) . . . . ? C92 C91 Li14 C95 95.39(18) . . . . ? C81 C91 Li14 C95 -146.4(2) . . . . ? C96 C91 Li14 C94 -62.17(16) . . . . ? C92 C91 Li14 C94 62.48(17) . . . . ? C81 C91 Li14 C94 -179.3(2) . . . . ? C96 C91 Li14 S42 153.53(18) . . . . ? C92 C91 Li14 S42 -81.82(18) . . . . ? C81 C91 Li14 S42 36.4(2) . . . . ? Si4 S41 Li14 Cl2 -128.37(18) . . . . ? Li5 S41 Li14 Cl2 1.6(3) . . . . ? Li4 S41 Li14 Cl2 -90.9(3) . . . . ? Li10 S41 Li14 Cl2 -44.03(17) . . . . ? Si4 S41 Li14 C91 61.47(15) . . . . ? Li5 S41 Li14 C91 -168.52(14) . . . . ? Li4 S41 Li14 C91 98.9(2) . . . . ? Li10 S41 Li14 C91 145.8(2) . . . . ? Si4 S41 Li14 C92 49.8(2) . . . . ? Li5 S41 Li14 C92 179.8(2) . . . . ? Li4 S41 Li14 C92 87.2(3) . . . . ? Li10 S41 Li14 C92 134.1(3) . . . . ? Si4 S41 Li14 C96 92.33(13) . . . . ? Li5 S41 Li14 C96 -137.66(15) . . . . ? Li4 S41 Li14 C96 129.8(2) . . . . ? Li10 S41 Li14 C96 176.7(2) . . . . ? Si4 S41 Li14 C93 79.7(5) . . . . ? Li5 S41 Li14 C93 -150.3(4) . . . . ? Li4 S41 Li14 C93 117.2(4) . . . . ? Li10 S41 Li14 C93 164.1(5) . . . . ? Si4 S41 Li14 C95 117.60(16) . . . . ? Li5 S41 Li14 C95 -112.39(18) . . . . ? Li4 S41 Li14 C95 155.03(18) . . . . ? Li10 S41 Li14 C95 -158.1(2) . . . . ? Si4 S41 Li14 C94 122.2(3) . . . . ? Li5 S41 Li14 C94 -107.8(3) . . . . ? Li4 S41 Li14 C94 159.7(2) . . . . ? Li10 S41 Li14 C94 -153.4(3) . . . . ? Si4 S41 Li14 S42 -26.93(7) . . . . ? Li5 S41 Li14 S42 103.08(16) . . . . ? Li4 S41 Li14 S42 10.5(3) . . . . ? Li10 S41 Li14 S42 57.42(14) . . . . ? C93 C92 Li14 Cl2 -33.2(3) . . . . ? C91 C92 Li14 Cl2 -160.3(4) . . . . ? C97 C92 Li14 Cl2 84.6(4) . . . . ? C93 C92 Li14 C91 127.1(2) . . . . ? C97 C92 Li14 C91 -115.1(3) . . . . ? C93 C92 Li14 S41 149.3(3) . . . . ? C91 C92 Li14 S41 22.2(3) . . . . ? C97 C92 Li14 S41 -92.9(3) . . . . ? C93 C92 Li14 C96 95.38(19) . . . . ? C91 C92 Li14 C96 -31.73(15) . . . . ? C97 C92 Li14 C96 -146.8(3) . . . . ? C91 C92 Li14 C93 -127.1(2) . . . . ? C97 C92 Li14 C93 117.8(3) . . . . ? C93 C92 Li14 C95 60.94(17) . . . . ? C91 C92 Li14 C95 -66.17(17) . . . . ? C97 C92 Li14 C95 178.7(3) . . . . ? C93 C92 Li14 C94 27.39(15) . . . . ? C91 C92 Li14 C94 -99.72(19) . . . . ? C97 C92 Li14 C94 145.2(3) . . . . ? C93 C92 Li14 S42 -136.42(19) . . . . ? C91 C92 Li14 S42 96.47(18) . . . . ? C97 C92 Li14 S42 -18.6(3) . . . . ? C95 C96 Li14 Cl2 23.0(3) . . . . ? C91 C96 Li14 Cl2 150.8(4) . . . . ? C99 C96 Li14 Cl2 -94.3(4) . . . . ? C95 C96 Li14 C91 -127.8(2) . . . . ? C99 C96 Li14 C91 114.9(3) . . . . ? C95 C96 Li14 S41 125.9(2) . . . . ? C91 C96 Li14 S41 -106.2(2) . . . . ? C99 C96 Li14 S41 8.6(3) . . . . ? C95 C96 Li14 C92 -95.95(18) . . . . ? C91 C96 Li14 C92 31.90(15) . . . . ? C99 C96 Li14 C92 146.8(3) . . . . ? C95 C96 Li14 C93 -61.39(17) . . . . ? C91 C96 Li14 C93 66.46(17) . . . . ? C99 C96 Li14 C93 -178.7(2) . . . . ? C91 C96 Li14 C95 127.8(2) . . . . ? C99 C96 Li14 C95 -117.3(3) . . . . ? C95 C96 Li14 C94 -27.72(15) . . . . ? C91 C96 Li14 C94 100.13(18) . . . . ? C99 C96 Li14 C94 -145.0(3) . . . . ? C95 C96 Li14 S42 -158.1(2) . . . . ? C91 C96 Li14 S42 -30.2(2) . . . . ? C99 C96 Li14 S42 84.7(3) . . . . ? C92 C93 Li14 Cl2 155.4(3) . . . . ? C94 C93 Li14 Cl2 -73.1(2) . . . . ? C92 C93 Li14 C91 -30.99(15) . . . . ? C94 C93 Li14 C91 100.5(2) . . . . ? C92 C93 Li14 S41 -53.1(5) . . . . ? C94 C93 Li14 S41 78.3(5) . . . . ? C94 C93 Li14 C92 131.5(3) . . . . ? C92 C93 Li14 C96 -67.09(17) . . . . ? C94 C93 Li14 C96 64.37(18) . . . . ? C92 C93 Li14 C95 -101.17(19) . . . . ? C94 C93 Li14 C95 30.29(16) . . . . ? C92 C93 Li14 C94 -131.5(3) . . . . ? C92 C93 Li14 S42 45.9(2) . . . . ? C94 C93 Li14 S42 177.4(2) . . . . ? C94 C95 Li14 Cl2 64.9(2) . . . . ? C96 C95 Li14 Cl2 -164.3(2) . . . . ? C94 C95 Li14 C91 -100.4(2) . . . . ? C96 C95 Li14 C91 30.47(15) . . . . ? C94 C95 Li14 S41 173.3(2) . . . . ? C96 C95 Li14 S41 -55.9(2) . . . . ? C94 C95 Li14 C92 -64.19(18) . . . . ? C96 C95 Li14 C92 66.66(17) . . . . ? C94 C95 Li14 C96 -130.8(3) . . . . ? C94 C95 Li14 C93 -30.29(17) . . . . ? C96 C95 Li14 C93 100.55(19) . . . . ? C96 C95 Li14 C94 130.8(3) . . . . ? C94 C95 Li14 S42 -95.5(4) . . . . ? C96 C95 Li14 S42 35.4(4) . . . . ? C93 C94 Li14 Cl2 112.3(2) . . . . ? C95 C94 Li14 Cl2 -121.2(2) . . . . ? C98 C94 Li14 Cl2 -4.6(3) . . . . ? C93 C94 Li14 C91 -63.19(18) . . . . ? C95 C94 Li14 C91 63.29(18) . . . . ? C98 C94 Li14 C91 179.9(3) . . . . ? C93 C94 Li14 S41 -135.5(3) . . . . ? C95 C94 Li14 S41 -9.0(3) . . . . ? C98 C94 Li14 S41 107.6(3) . . . . ? C93 C94 Li14 C92 -27.90(16) . . . . ? C95 C94 Li14 C92 98.58(19) . . . . ? C98 C94 Li14 C92 -144.8(3) . . . . ? C93 C94 Li14 C96 -98.2(2) . . . . ? C95 C94 Li14 C96 28.25(16) . . . . ? C98 C94 Li14 C96 144.9(3) . . . . ? C95 C94 Li14 C93 126.5(3) . . . . ? C98 C94 Li14 C93 -116.9(3) . . . . ? C93 C94 Li14 C95 -126.5(3) . . . . ? C98 C94 Li14 C95 116.6(3) . . . . ? C93 C94 Li14 S42 -3.7(3) . . . . ? C95 C94 Li14 S42 122.8(3) . . . . ? C98 C94 Li14 S42 -120.6(3) . . . . ? Si4 S42 Li14 Cl2 128.19(16) . . . . ? Li10 S42 Li14 Cl2 36.94(16) . . . . ? Li7 S42 Li14 Cl2 9.5(2) . . . . ? Li3 S42 Li14 Cl2 93.9(2) . . . . ? Si4 S42 Li14 C91 -66.67(12) . . . . ? Li10 S42 Li14 C91 -157.9(2) . . . . ? Li7 S42 Li14 C91 174.62(13) . . . . ? Li3 S42 Li14 C91 -100.93(19) . . . . ? Si4 S42 Li14 S41 27.76(7) . . . . ? Li10 S42 Li14 S41 -63.49(15) . . . . ? Li7 S42 Li14 S41 -90.95(16) . . . . ? Li3 S42 Li14 S41 -6.5(2) . . . . ? Si4 S42 Li14 C92 -98.82(12) . . . . ? Li10 S42 Li14 C92 169.9(2) . . . . ? Li7 S42 Li14 C92 142.47(14) . . . . ? Li3 S42 Li14 C92 -133.07(16) . . . . ? Si4 S42 Li14 C96 -51.12(17) . . . . ? Li10 S42 Li14 C96 -142.4(3) . . . . ? Li7 S42 Li14 C96 -169.83(16) . . . . ? Li3 S42 Li14 C96 -85.4(2) . . . . ? Si4 S42 Li14 C93 -120.55(16) . . . . ? Li10 S42 Li14 C93 148.2(2) . . . . ? Li7 S42 Li14 C93 120.74(17) . . . . ? Li3 S42 Li14 C93 -154.81(16) . . . . ? Si4 S42 Li14 C95 -70.7(3) . . . . ? Li10 S42 Li14 C95 -162.0(4) . . . . ? Li7 S42 Li14 C95 170.6(3) . . . . ? Li3 S42 Li14 C95 -105.0(4) . . . . ? Si4 S42 Li14 C94 -118.6(3) . . . . ? Li10 S42 Li14 C94 150.2(3) . . . . ? Li7 S42 Li14 C94 122.7(3) . . . . ? Li3 S42 Li14 C94 -152.9(2) . . . . ? C16 Li11 Cl1 Li13 160.3(6) . . . . ? C17 Li11 Cl1 Li13 138.2(3) . . . . ? S11 Li11 Cl1 Li13 -34.7(3) . . . . ? C18 Li11 Cl1 Li13 157.7(2) . . . . ? C21 Li11 Cl1 Li13 -141.3(3) . . . . ? C20 Li11 Cl1 Li13 -148.4(2) . . . . ? S12 Li11 Cl1 Li13 47.9(3) . . . . ? C19 Li11 Cl1 Li13 -172.8(2) . . . . ? C16 Li11 Cl1 Li9 155.8(7) . . . . ? C17 Li11 Cl1 Li9 133.7(3) . . . . ? S11 Li11 Cl1 Li9 -39.18(18) . . . . ? C18 Li11 Cl1 Li9 153.2(2) . . . . ? C21 Li11 Cl1 Li9 -145.8(4) . . . . ? C20 Li11 Cl1 Li9 -152.9(3) . . . . ? S12 Li11 Cl1 Li9 43.45(15) . . . . ? C19 Li11 Cl1 Li9 -177.3(2) . . . . ? S32 Li13 Cl1 Li11 -50.6(3) . . . . ? C66 Li13 Cl1 Li11 154.2(5) . . . . ? S31 Li13 Cl1 Li11 36.5(3) . . . . ? C70 Li13 Cl1 Li11 -162.6(2) . . . . ? C71 Li13 Cl1 Li11 -154.5(3) . . . . ? C67 Li13 Cl1 Li11 127.0(3) . . . . ? C68 Li13 Cl1 Li11 142.4(2) . . . . ? C69 Li13 Cl1 Li11 171.6(2) . . . . ? S32 Li13 Cl1 Li9 -46.11(17) . . . . ? C66 Li13 Cl1 Li9 158.7(6) . . . . ? S31 Li13 Cl1 Li9 41.01(16) . . . . ? C70 Li13 Cl1 Li9 -158.1(3) . . . . ? C71 Li13 Cl1 Li9 -150.0(4) . . . . ? C67 Li13 Cl1 Li9 131.5(3) . . . . ? C68 Li13 Cl1 Li9 146.9(2) . . . . ? C69 Li13 Cl1 Li9 176.1(2) . . . . ? S12 Li9 Cl1 Li11 -47.11(17) . . . . ? S31 Li9 Cl1 Li11 136.4(2) . . . . ? S11 Li9 Cl1 Li11 33.70(16) . . . . ? S32 Li9 Cl1 Li11 -146.9(2) . . . . ? S12 Li9 Cl1 Li13 136.3(2) . . . . ? S31 Li9 Cl1 Li13 -40.13(17) . . . . ? S11 Li9 Cl1 Li13 -142.9(2) . . . . ? S32 Li9 Cl1 Li13 36.56(16) . . . . ? C91 Li14 Cl2 Li12 -176.8(7) . . . . ? S41 Li14 Cl2 Li12 34.5(3) . . . . ? C92 Li14 Cl2 Li12 -143.4(3) . . . . ? C96 Li14 Cl2 Li12 131.0(3) . . . . ? C93 Li14 Cl2 Li12 -160.35(19) . . . . ? C95 Li14 Cl2 Li12 143.3(2) . . . . ? C94 Li14 Cl2 Li12 170.64(18) . . . . ? S42 Li14 Cl2 Li12 -48.0(3) . . . . ? C91 Li14 Cl2 Li10 -164.9(9) . . . . ? S41 Li14 Cl2 Li10 46.41(18) . . . . ? C92 Li14 Cl2 Li10 -131.5(4) . . . . ? C96 Li14 Cl2 Li10 142.9(4) . . . . ? C93 Li14 Cl2 Li10 -148.5(3) . . . . ? C95 Li14 Cl2 Li10 155.2(3) . . . . ? C94 Li14 Cl2 Li10 -177.5(2) . . . . ? S42 Li14 Cl2 Li10 -36.15(16) . . . . ? S21 Li12 Cl2 Li14 -42.0(3) . . . . ? C45 Li12 Cl2 Li14 150.8(2) . . . . ? S22 Li12 Cl2 Li14 46.7(3) . . . . ? C44 Li12 Cl2 Li14 -178.5(2) . . . . ? C41 Li12 Cl2 Li14 149.7(4) . . . . ? C43 Li12 Cl2 Li14 -155.1(2) . . . . ? C46 Li12 Cl2 Li14 132.8(2) . . . . ? C42 Li12 Cl2 Li14 -154.0(3) . . . . ? S21 Li12 Cl2 Li10 -53.73(19) . . . . ? C45 Li12 Cl2 Li10 139.1(2) . . . . ? S22 Li12 Cl2 Li10 34.99(16) . . . . ? C44 Li12 Cl2 Li10 169.8(2) . . . . ? C41 Li12 Cl2 Li10 138.0(5) . . . . ? C43 Li12 Cl2 Li10 -166.8(2) . . . . ? C46 Li12 Cl2 Li10 121.1(3) . . . . ? C42 Li12 Cl2 Li10 -165.7(4) . . . . ? S22 Li10 Cl2 Li14 152.0(2) . . . . ? S42 Li10 Cl2 Li14 40.28(18) . . . . ? S41 Li10 Cl2 Li14 -41.68(17) . . . . ? S21 Li10 Cl2 Li14 -137.27(19) . . . . ? S22 Li10 Cl2 Li12 -36.98(17) . . . . ? S42 Li10 Cl2 Li12 -148.7(2) . . . . ? S41 Li10 Cl2 Li12 129.4(2) . . . . ? S21 Li10 Cl2 Li12 33.78(14) . . . . ? C116 C111 C112 C113 0.0(4) . . . . ? C111 C112 C113 C114 -0.4(4) . . . . ? C112 C113 C114 C115 0.2(4) . . . . ? C113 C114 C115 C116 0.3(4) . . . . ? C114 C115 C116 C111 -0.7(4) . . . . ? C112 C111 C116 C115 0.5(4) . . . . ? C216 C211 C212 C213 -0.2(4) . . . . ? C211 C212 C213 C214 -0.2(4) . . . . ? C212 C213 C214 C215 0.3(4) . . . . ? C213 C214 C215 C216 0.0(4) . . . . ? C212 C211 C216 C215 0.4(4) . . . . ? C214 C215 C216 C211 -0.3(4) . . . . ? C316 C311 C312 C313 -0.3(5) . . . . ? C311 C312 C313 C314 -0.3(5) . . . . ? C312 C313 C314 C315 0.8(5) . . . . ? C313 C314 C315 C316 -0.6(5) . . . . ? C312 C311 C316 C315 0.5(5) . . . . ? C314 C315 C316 C311 0.0(4) . . . . ? C416 C411 C412 C413 0.0 . . . . ? C411 C412 C413 C414 0.0 . . . . ? C412 C413 C414 C415 0.0 . . . . ? C413 C414 C415 C416 0.0 . . . . ? C414 C415 C416 C411 0.0 . . . . ? C412 C411 C416 C415 0.0 . . . . ? C516 C511 C512 C513 0.0 . . . . ? C511 C512 C513 C514 0.0 . . . . ? C512 C513 C514 C515 0.0 . . . . ? C513 C514 C515 C516 0.0 . . . . ? C514 C515 C516 C511 0.0 . . . . ? C512 C511 C516 C515 0.0 . . . . ? C616 C611 C612 C613 0.0 . . . . ? C611 C612 C613 C614 0.0 . . . . ? C612 C613 C614 C615 0.0 . . . . ? C613 C614 C615 C616 0.0 . . . . ? C614 C615 C616 C611 0.0 . . . . ? C612 C611 C616 C615 0.0 . . . . ? C716 C711 C712 C713 0.0 . . . . ? C711 C712 C713 C714 0.0 . . . . ? C712 C713 C714 C715 0.0 . . . . ? C713 C714 C715 C716 0.0 . . . . ? C714 C715 C716 C711 0.0 . . . . ? C712 C711 C716 C715 0.0 . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.538 _refine_diff_density_min -0.600 _refine_diff_density_rms 0.059 _iucr_refine_instructions_details ; TITL S53 P -1 Spirk Ter-SiCl3 mit LiSH gr. farblos 95K CELL 0.71069 14.44500 16.80400 27.69100 102.661 90.088 110.203 ZERR 2 0.00200 0.00300 0.00300 0.013 0.012 0.013 LATT 1 SFAC C SFAC H SFAC CL SFAC LI SFAC O SFAC S SFAC SI UNIT 252 260 4 28 8 16 8 TEMP -178 SIZE 0.38 0.38 0.32 ACTA MERG 2 OMIT -1 2 0 OMIT -5 8 5 OMIT 2 -7 9 OMIT -4 5 8 L.S. 5 BOND $H BIND C7 Li5 C8 Li5 S21 Li10 FREE Si1 Li4 Si1 Li1 Si1 Li11 Si1 Li9 Si2 Li2 Si2 Li1 Si2 Li12 FREE Si3 Li2 Si3 Li3 Si3 Li13 Si4 Li3 Si4 Li4 Si4 Li14 Si4 Li10 FREE Li1 Li6 Li1 Li5 Li1 Si2 Li1 Si1 Li1 Li2 Li1 Li4 FREE Li2 Si2 Li2 Si3 Li2 Li6 Li2 Li7 Li2 Li1 Li2 Li3 FREE Li3 Li8 Li3 Li7 Li3 Si3 Li3 Si4 Li3 Li2 Li3 Li4 FREE Li4 Si1 Li4 Li8 Li4 Si4 Li4 Li5 Li4 Li3 Li4 Li1 FREE Li5 Li1 Li5 Li4 Li5 Li10 FREE Li6 Li1 Li6 Li2 Li6 Li9 FREE Li7 Li3 Li7 Li2 Li7 Li10 FREE Li8 Li3 Li8 Li4 Li8 Li9 FREE Li9 Li13 Li9 Li11 Li9 Li6 Li9 Li8 Li9 Si1 FREE Li10 Li14 Li10 Li12 Li10 Li7 Li10 Li5 Li10 Si4 FREE Li11 Li9 Li11 Si1 FREE Li12 Li10 Li12 Si2 FREE Li13 Li9 Li13 Si3 FREE Li14 Li10 Li14 Si4 CONF FMAP 2 PLAN 30 WGHT 0.041100 4.551100 FVAR 0.39698 0.74811 0.52167 0.04366 0.05177 0.05353 0.02768 FVAR 0.05753 0.05011 0.03464 0.02442 0.03085 0.03763 0.04119 FVAR 0.02339 0.02479 0.03011 0.02644 0.05172 0.07681 0.05872 FVAR 0.05103 0.11331 0.05091 0.05077 0.07264 0.05844 0.06098 FVAR 0.12135 0.06839 0.05804 0.09184 0.08508 0.06291 0.15053 FVAR 0.09664 0.08278 0.07839 0.06921 0.06133 0.07730 0.05083 SI1 7 0.887223 0.821202 0.695566 11.00000 0.01687 0.01688 = 0.01816 0.00651 0.00210 0.00846 S11 6 0.731103 0.782081 0.690294 11.00000 0.01696 0.01906 = 0.02813 0.00881 0.00249 0.00782 S12 6 0.933746 0.834545 0.770354 11.00000 0.02587 0.02383 = 0.01867 0.00880 0.00173 0.01197 O1 5 0.931697 0.916197 0.682919 11.00000 0.01814 0.01616 = 0.01775 0.00571 0.00070 0.00745 C1 1 0.930230 0.736362 0.652658 11.00000 0.01855 0.01960 = 0.02075 0.00580 -0.00167 0.00944 C2 1 0.998534 0.758992 0.616735 11.00000 0.01957 0.01965 = 0.01963 0.00584 -0.00104 0.00808 C3 1 1.033350 0.698182 0.587607 11.00000 0.02414 0.02562 = 0.02188 0.00558 0.00406 0.01144 AFIX 43 H3 2 1.079388 0.715730 0.564112 11.00000 111.00000 AFIX 0 C4 1 1.002261 0.613011 0.592231 11.00000 0.03333 0.02494 = 0.03010 0.00441 0.00616 0.01770 AFIX 43 H4 2 1.026991 0.572191 0.572486 11.00000 111.00000 AFIX 0 C5 1 0.934395 0.588292 0.626180 11.00000 0.03318 0.01777 = 0.03176 0.00782 0.00511 0.01204 AFIX 43 H5 2 0.911872 0.529588 0.629319 11.00000 111.00000 AFIX 0 C6 1 0.898125 0.647723 0.656016 11.00000 0.02104 0.02095 = 0.02271 0.00759 0.00039 0.00904 C7 1 1.040263 0.848209 0.606193 11.00000 0.02150 0.02344 = 0.01707 0.00616 0.00574 0.01278 C8 1 1.134304 0.905695 0.627531 11.00000 0.02109 0.02498 = 0.02190 0.00499 0.00488 0.01017 C9 1 1.174069 0.985952 0.614802 11.00000 0.02092 0.02507 = 0.02578 0.00454 0.00655 0.00628 AFIX 43 H9 2 1.237754 1.024780 0.629292 11.00000 151.00000 AFIX 0 C10 1 1.123505 1.010992 0.581577 11.00000 0.03278 0.02275 = 0.02627 0.00882 0.01505 0.01244 C11 1 1.030642 0.953092 0.560693 11.00000 0.03151 0.03074 = 0.02040 0.01172 0.00840 0.01716 AFIX 43 H11 2 0.995071 0.969239 0.538001 11.00000 151.00000 AFIX 0 C12 1 0.987921 0.871648 0.572098 11.00000 0.02451 0.02479 = 0.01751 0.00643 0.00540 0.01184 C13 1 1.190567 0.883435 0.664974 11.00000 0.02601 0.03548 = 0.03320 0.01109 -0.00236 0.00921 AFIX 137 H131 2 1.222014 0.843262 0.647776 11.00000 191.00000 H132 2 1.144912 0.855671 0.687560 11.00000 191.00000 H133 2 1.241509 0.936836 0.684034 11.00000 191.00000 AFIX 0 C14 1 1.167557 1.098780 0.569347 11.00000 0.04438 0.02696 = 0.04119 0.01690 0.01324 0.01087 AFIX 137 H141 2 1.205948 1.093857 0.540411 11.00000 201.00000 H142 2 1.211045 1.140598 0.597810 11.00000 201.00000 H143 2 1.114351 1.119024 0.561860 11.00000 201.00000 AFIX 0 C15 1 0.886574 0.811857 0.549285 11.00000 0.02760 0.03595 = 0.02571 0.00985 -0.00130 0.01273 AFIX 137 H151 2 0.855901 0.843537 0.532690 11.00000 211.00000 H152 2 0.845676 0.791026 0.575320 11.00000 211.00000 H153 2 0.892001 0.761985 0.524955 11.00000 211.00000 AFIX 0 C16 1 0.823716 0.609083 0.690361 11.00000 0.02484 0.01472 = 0.02819 0.00755 0.00383 0.00935 C17 1 0.855651 0.601950 0.737039 11.00000 0.02441 0.01959 = 0.03153 0.01129 0.00315 0.01058 C18 1 0.784941 0.560794 0.766544 11.00000 0.02855 0.03068 = 0.03291 0.01844 0.00394 0.01321 AFIX 43 H18 2 0.806488 0.557469 0.798230 11.00000 161.00000 AFIX 0 C19 1 0.684578 0.524588 0.751485 11.00000 0.02645 0.02695 = 0.04172 0.01606 0.00770 0.00902 C20 1 0.655104 0.529264 0.704268 11.00000 0.02181 0.02369 = 0.04080 0.00982 -0.00006 0.00582 AFIX 43 H20 2 0.586806 0.504262 0.692999 11.00000 161.00000 AFIX 0 C21 1 0.722522 0.569319 0.673291 11.00000 0.02415 0.01761 = 0.03081 0.00539 -0.00039 0.00746 C22 1 0.963601 0.635786 0.754551 11.00000 0.02433 0.03129 = 0.03802 0.01777 0.00272 0.01269 AFIX 137 H221 2 0.970894 0.645020 0.790755 11.00000 221.00000 H222 2 0.996832 0.691160 0.745216 11.00000 221.00000 H223 2 0.993535 0.593262 0.739112 11.00000 221.00000 AFIX 0 C23 1 0.610544 0.482818 0.785095 11.00000 0.03364 0.04809 = 0.05589 0.02889 0.00973 0.00527 AFIX 137 H231 2 0.632371 0.441590 0.797796 11.00000 231.00000 H232 2 0.545739 0.451702 0.766359 11.00000 231.00000 H233 2 0.605404 0.528013 0.812975 11.00000 231.00000 AFIX 0 C24 1 0.686479 0.568413 0.621883 11.00000 0.03099 0.02804 = 0.03011 0.00395 -0.00315 0.00849 AFIX 137 H241 2 0.709593 0.529727 0.597090 11.00000 241.00000 H242 2 0.712500 0.627617 0.616488 11.00000 241.00000 H243 2 0.613956 0.547308 0.618710 11.00000 241.00000 AFIX 0 SI2 7 0.754503 1.062649 0.659047 11.00000 0.01558 0.01670 = 0.01676 0.00603 -0.00024 0.00723 S21 6 0.866175 1.043908 0.613274 11.00000 0.02271 0.02563 = 0.02472 0.01311 0.00757 0.01435 S22 6 0.818584 1.184451 0.711086 11.00000 0.02131 0.01758 = 0.01868 0.00466 -0.00242 0.00604 O2 5 0.724128 0.987280 0.689813 11.00000 0.01663 0.01671 = 0.01790 0.00642 0.00028 0.00675 C26 1 0.639761 1.064027 0.623594 11.00000 0.01898 0.01841 = 0.01773 0.00350 0.00083 0.01108 C27 1 0.543662 1.002662 0.624123 11.00000 0.02032 0.02286 = 0.02061 0.00328 -0.00167 0.01036 C28 1 0.460480 1.010232 0.602061 11.00000 0.01855 0.03039 = 0.03445 0.00857 -0.00404 0.00811 AFIX 43 H28 2 0.396801 0.968568 0.603224 11.00000 121.00000 AFIX 0 C29 1 0.469014 1.076780 0.578716 11.00000 0.02293 0.03647 = 0.03859 0.01264 -0.00786 0.01527 AFIX 43 H29 2 0.411959 1.081767 0.564496 11.00000 121.00000 AFIX 0 C30 1 0.562115 1.135917 0.576455 11.00000 0.02938 0.02756 = 0.03140 0.01178 -0.00331 0.01493 AFIX 43 H30 2 0.569089 1.181324 0.559911 11.00000 121.00000 AFIX 0 C31 1 0.646462 1.130102 0.598141 11.00000 0.02304 0.02179 = 0.01880 0.00385 -0.00188 0.01219 C32 1 0.521817 0.923811 0.645338 11.00000 0.01231 0.02099 = 0.02676 0.00609 -0.00413 0.00321 C33 1 0.538237 0.849637 0.617713 11.00000 0.01741 0.02303 = 0.02899 0.00239 -0.00645 0.00384 C34 1 0.515569 0.776212 0.637379 11.00000 0.02245 0.01819 = 0.03855 0.00263 -0.00674 0.00519 AFIX 43 H34 2 0.526945 0.726222 0.618854 11.00000 171.00000 AFIX 0 C35 1 0.476812 0.773626 0.683259 11.00000 0.01615 0.02293 = 0.04072 0.01060 -0.00703 0.00202 C36 1 0.458486 0.847033 0.709435 11.00000 0.01360 0.03092 = 0.03250 0.01331 0.00024 0.00207 AFIX 43 H36 2 0.430361 0.845871 0.740377 11.00000 171.00000 AFIX 0 C37 1 0.480603 0.922292 0.691130 11.00000 0.01274 0.02502 = 0.03054 0.00765 -0.00318 0.00428 C38 1 0.581583 0.849354 0.568169 11.00000 0.03619 0.02741 = 0.03000 -0.00110 -0.00038 0.01093 AFIX 137 H381 2 0.579609 0.790413 0.552644 11.00000 251.00000 H382 2 0.650348 0.889853 0.573094 11.00000 251.00000 H383 2 0.542948 0.867612 0.546586 11.00000 251.00000 AFIX 0 C39 1 0.459208 0.695529 0.705799 11.00000 0.02804 0.03007 = 0.05634 0.02204 -0.00535 0.00355 AFIX 137 H391 2 0.494211 0.714877 0.738996 11.00000 261.00000 H392 2 0.483926 0.653592 0.684657 11.00000 261.00000 H393 2 0.388125 0.667712 0.708290 11.00000 261.00000 AFIX 0 C40 1 0.466473 1.002095 0.722521 11.00000 0.02587 0.03023 = 0.03421 0.00745 0.00362 0.01130 AFIX 137 H401 2 0.411972 1.012475 0.707047 11.00000 271.00000 H402 2 0.527449 1.052752 0.725165 11.00000 271.00000 H403 2 0.450816 0.992919 0.755751 11.00000 271.00000 AFIX 0 C41 1 0.743616 1.194008 0.589715 11.00000 0.02472 0.02109 = 0.02025 0.00968 -0.00158 0.01235 C42 1 0.793780 1.168170 0.549020 11.00000 0.02770 0.02516 = 0.02029 0.01139 -0.00021 0.01212 C43 1 0.885273 1.225948 0.541167 11.00000 0.02951 0.03657 = 0.02653 0.01785 0.00504 0.01640 AFIX 43 H43 2 0.919716 1.208037 0.514182 11.00000 181.00000 AFIX 0 C44 1 0.927275 1.308764 0.571666 11.00000 0.03165 0.02783 = 0.03460 0.01986 -0.00114 0.00767 C45 1 0.874656 1.334626 0.610449 11.00000 0.03764 0.01826 = 0.03286 0.01031 -0.00596 0.00845 AFIX 43 H45 2 0.902611 1.391459 0.631437 11.00000 181.00000 AFIX 0 C46 1 0.782058 1.279493 0.619380 11.00000 0.03240 0.02134 = 0.02480 0.01016 -0.00300 0.01350 C47 1 0.748274 1.080907 0.513385 11.00000 0.03770 0.03276 = 0.02100 0.00558 0.00225 0.01585 AFIX 137 H471 2 0.789472 1.077038 0.485508 11.00000 281.00000 H472 2 0.681801 1.074091 0.500894 11.00000 281.00000 H473 2 0.743844 1.034630 0.530491 11.00000 281.00000 AFIX 0 C48 1 1.026884 1.370504 0.562683 11.00000 0.03892 0.04007 = 0.05188 0.02666 0.00450 0.00169 AFIX 137 H481 2 1.075525 1.341455 0.560758 11.00000 291.00000 H482 2 1.048378 1.422685 0.590079 11.00000 291.00000 H483 2 1.021232 1.387339 0.531398 11.00000 291.00000 AFIX 0 C49 1 0.724994 1.312452 0.659425 11.00000 0.04527 0.02864 = 0.03035 0.00376 -0.00136 0.02305 AFIX 137 H491 2 0.671851 1.325036 0.644261 11.00000 301.00000 H492 2 0.769627 1.365826 0.681828 11.00000 301.00000 H493 2 0.696344 1.267957 0.678265 11.00000 301.00000 AFIX 0 SI3 7 0.750487 1.046588 0.850582 11.00000 0.01743 0.02162 = 0.01637 0.00663 0.00287 0.00936 S31 6 0.643500 0.940787 0.800764 11.00000 0.02143 0.02124 = 0.01929 0.00604 0.00293 0.00591 S32 6 0.842762 0.994796 0.882714 11.00000 0.02238 0.03720 = 0.02590 0.01741 0.00643 0.01704 O3 5 0.817408 1.112348 0.818852 11.00000 0.01624 0.02143 = 0.01677 0.00702 0.00183 0.00747 C51 1 0.686350 1.104630 0.899331 11.00000 0.01753 0.02516 = 0.01766 0.00591 0.00078 0.00974 C52 1 0.701240 1.194282 0.905560 11.00000 0.02452 0.02557 = 0.01751 0.00458 0.00221 0.00881 C53 1 0.651000 1.234729 0.939764 11.00000 0.05213 0.02665 = 0.03367 0.00777 0.01997 0.01953 AFIX 43 H53 2 0.662504 1.294965 0.943238 11.00000 131.00000 AFIX 0 C54 1 0.585232 1.189300 0.968536 11.00000 0.06052 0.03937 = 0.03954 0.01424 0.03081 0.02683 AFIX 43 H54 2 0.551027 1.217602 0.991402 11.00000 131.00000 AFIX 0 C55 1 0.569456 1.101791 0.963779 11.00000 0.04028 0.03569 = 0.02883 0.01309 0.01718 0.01901 AFIX 43 H55 2 0.524158 1.069981 0.983579 11.00000 131.00000 AFIX 0 C56 1 0.619250 1.059821 0.930283 11.00000 0.02154 0.02894 = 0.01848 0.00797 0.00280 0.01143 C57 1 0.769796 1.254812 0.877979 11.00000 0.02616 0.02055 = 0.01948 0.00242 0.00513 0.01066 C58 1 0.870378 1.297662 0.895505 11.00000 0.02955 0.02037 = 0.02242 0.00075 0.00177 0.00876 C59 1 0.930990 1.358383 0.871457 11.00000 0.02623 0.01993 = 0.03635 -0.00034 0.00414 0.00612 AFIX 43 H59 2 0.998818 1.386973 0.883246 11.00000 71.00000 AFIX 0 C60 1 0.895692 1.378715 0.830703 11.00000 0.04079 0.01733 = 0.03563 0.00574 0.01445 0.01266 C61 1 0.796573 1.336687 0.814135 11.00000 0.03783 0.02403 = 0.02654 0.00850 0.00836 0.01814 AFIX 43 H61 2 0.771171 1.350185 0.786542 11.00000 71.00000 AFIX 0 C62 1 0.732734 1.274707 0.837049 11.00000 0.02608 0.02231 = 0.02264 0.00418 0.00484 0.01249 C63 1 0.912488 1.275846 0.938650 11.00000 0.03691 0.03370 = 0.02897 0.00190 -0.00973 0.00859 AFIX 137 H631 2 0.983193 1.310869 0.945383 11.00000 311.00000 H632 2 0.903674 1.213765 0.930468 11.00000 311.00000 H633 2 0.877953 1.288732 0.968127 11.00000 311.00000 AFIX 0 C64 1 0.965719 1.441109 0.803651 11.00000 0.05353 0.03010 = 0.05818 0.02027 0.02392 0.01327 AFIX 137 H641 2 0.929324 1.444969 0.774877 11.00000 321.00000 H642 2 1.018979 1.419725 0.792422 11.00000 321.00000 H643 2 0.994128 1.498972 0.826166 11.00000 321.00000 AFIX 0 C65 1 0.626744 1.227486 0.815620 11.00000 0.02722 0.04313 = 0.03176 0.00839 -0.00051 0.01345 AFIX 137 H651 2 0.583516 1.252371 0.835967 11.00000 331.00000 H652 2 0.607448 1.165468 0.815403 11.00000 331.00000 H653 2 0.620440 1.233953 0.781574 11.00000 331.00000 AFIX 0 C66 1 0.598316 0.965880 0.930040 11.00000 0.02597 0.03075 = 0.02069 0.01205 0.01151 0.01488 C67 1 0.515562 0.900229 0.901940 11.00000 0.03162 0.03476 = 0.02859 0.00856 0.01596 0.00839 C68 1 0.498683 0.813073 0.902256 11.00000 0.06935 0.02957 = 0.05451 0.00796 0.04354 0.00528 AFIX 43 H68 2 0.443734 0.768577 0.882280 11.00000 81.00000 AFIX 0 C69 1 0.559404 0.789590 0.930711 11.00000 0.11352 0.04602 = 0.07375 0.04170 0.07442 0.04746 C70 1 0.636576 0.855772 0.960170 11.00000 0.09787 0.08204 = 0.05593 0.05418 0.05663 0.07601 AFIX 43 H70 2 0.677773 0.840842 0.980631 11.00000 81.00000 AFIX 0 C71 1 0.657548 0.944000 0.961559 11.00000 0.04227 0.05858 = 0.02857 0.02876 0.02153 0.03533 C72 1 0.444019 0.922145 0.872252 11.00000 0.01970 0.06290 = 0.03684 0.00430 0.00203 0.00274 AFIX 137 H721 2 0.398474 0.940553 0.894304 11.00000 341.00000 H722 2 0.406254 0.870583 0.846428 11.00000 341.00000 H723 2 0.480819 0.969548 0.856722 11.00000 341.00000 AFIX 0 C73 1 0.539738 0.694236 0.929164 11.00000 0.22402 0.05799 = 0.14226 0.07066 0.14649 0.08457 AFIX 137 H731 2 0.468355 0.663263 0.928663 11.00000 351.00000 H732 2 0.573511 0.689751 0.958626 11.00000 351.00000 H733 2 0.564654 0.668150 0.899205 11.00000 351.00000 AFIX 0 C74 1 0.738905 1.013786 0.996791 11.00000 0.04319 0.10838 = 0.02675 0.02779 0.00427 0.04245 AFIX 137 H741 2 0.710093 1.045557 1.022729 11.00000 361.00000 H742 2 0.781633 1.054345 0.978592 11.00000 361.00000 H743 2 0.778128 0.987038 1.012065 11.00000 361.00000 AFIX 0 SI4 7 1.117330 1.144785 0.793798 11.00000 0.01498 0.02332 = 0.01681 0.00436 -0.00120 0.00791 S41 6 1.130305 1.111020 0.716329 11.00000 0.01858 0.02327 = 0.01713 0.00402 0.00025 0.00485 S42 6 1.060950 1.247384 0.806350 11.00000 0.01717 0.02296 = 0.02630 0.00500 -0.00114 0.00821 O4 5 1.037156 1.060466 0.807924 11.00000 0.01715 0.02481 = 0.01793 0.00599 -0.00035 0.00901 C76 1 1.241223 1.183714 0.833349 11.00000 0.01919 0.02936 = 0.01879 0.00023 -0.00098 0.01297 C77 1 1.253911 1.143303 0.871888 11.00000 0.02231 0.04248 = 0.01982 0.00437 -0.00048 0.01777 C78 1 1.341120 1.178221 0.903503 11.00000 0.02935 0.06058 = 0.02494 0.01145 -0.00478 0.02139 AFIX 43 H78 2 1.348065 1.150123 0.928829 11.00000 141.00000 AFIX 0 C79 1 1.416871 1.251986 0.898880 11.00000 0.02372 0.06416 = 0.03073 0.00393 -0.00993 0.01402 AFIX 43 H79 2 1.474711 1.275537 0.921302 11.00000 141.00000 AFIX 0 C80 1 1.408003 1.291622 0.861197 11.00000 0.01983 0.04100 = 0.03406 -0.00095 -0.00585 0.00715 AFIX 43 H80 2 1.460344 1.342408 0.857550 11.00000 141.00000 AFIX 0 C81 1 1.322378 1.257430 0.828346 11.00000 0.01967 0.03035 = 0.02402 -0.00226 -0.00373 0.01224 C82 1 1.180332 1.061879 0.881753 11.00000 0.02453 0.04852 = 0.01836 0.01298 -0.00237 0.01865 C83 1 1.115156 1.066437 0.919315 11.00000 0.02786 0.06284 = 0.01929 0.01282 -0.00181 0.02405 C84 1 1.051357 0.989353 0.929128 11.00000 0.02631 0.08427 = 0.02371 0.02646 0.00196 0.02279 AFIX 43 H84 2 1.007754 0.992529 0.954531 11.00000 91.00000 AFIX 0 C85 1 1.048976 0.908176 0.903289 11.00000 0.03060 0.06607 = 0.03331 0.02997 -0.00450 0.01384 C86 1 1.114655 0.904758 0.866821 11.00000 0.03620 0.04784 = 0.03488 0.01986 -0.00592 0.01746 AFIX 43 H86 2 1.114745 0.849581 0.849061 11.00000 91.00000 AFIX 0 C87 1 1.180483 0.980435 0.855662 11.00000 0.02832 0.04647 = 0.02508 0.01510 -0.00138 0.02013 C88 1 1.111344 1.152930 0.946851 11.00000 0.03891 0.07835 = 0.02554 0.00095 0.00341 0.03143 AFIX 137 H881 2 1.051200 1.143317 0.964559 11.00000 371.00000 H882 2 1.110745 1.188406 0.923169 11.00000 371.00000 H883 2 1.169604 1.183370 0.970750 11.00000 371.00000 AFIX 0 C89 1 0.974496 0.826196 0.913259 11.00000 0.04504 0.08478 = 0.06574 0.05144 0.00065 0.00882 AFIX 137 H891 2 0.999249 0.812728 0.942296 11.00000 381.00000 H892 2 0.964279 0.777684 0.884269 11.00000 381.00000 H893 2 0.911571 0.834917 0.919688 11.00000 381.00000 AFIX 0 C90 1 1.246850 0.973780 0.814245 11.00000 0.04441 0.04397 = 0.03188 0.01196 0.00654 0.02767 AFIX 137 H901 2 1.241810 0.912916 0.802394 11.00000 391.00000 H902 2 1.315487 1.009995 0.826520 11.00000 391.00000 H903 2 1.226440 0.994100 0.786871 11.00000 391.00000 AFIX 0 C91 1 1.327623 1.304674 0.787418 11.00000 0.01304 0.02614 = 0.02869 0.00128 -0.00521 0.00239 C92 1 1.311681 1.384773 0.796381 11.00000 0.01649 0.02289 = 0.04070 -0.00200 -0.00503 0.00552 C93 1 1.320741 1.427839 0.758233 11.00000 0.02342 0.02056 = 0.05482 0.00345 -0.00409 0.00570 AFIX 43 H93 2 1.309550 1.481526 0.764364 11.00000 101.00000 AFIX 0 C94 1 1.345575 1.395438 0.711363 11.00000 0.02190 0.02528 = 0.04570 0.01118 -0.00213 0.00359 C95 1 1.366060 1.318665 0.703981 11.00000 0.02215 0.02760 = 0.03297 0.00762 0.00217 0.00472 AFIX 43 H95 2 1.385336 1.296487 0.672588 11.00000 101.00000 AFIX 0 C96 1 1.359152 1.273323 0.741251 11.00000 0.01485 0.02237 = 0.03168 0.00224 -0.00184 0.00303 C97 1 1.287664 1.424879 0.846967 11.00000 0.03259 0.03383 = 0.04468 -0.00870 -0.00405 0.01253 AFIX 137 H971 2 1.348222 1.451867 0.869498 11.00000 401.00000 H972 2 1.239333 1.379423 0.860204 11.00000 401.00000 H973 2 1.259870 1.469344 0.843989 11.00000 401.00000 AFIX 0 C98 1 1.349230 1.441079 0.669670 11.00000 0.04327 0.03253 = 0.05876 0.02231 0.00415 0.01115 AFIX 137 H981 2 1.400352 1.432607 0.648056 11.00000 411.00000 H982 2 1.364920 1.503560 0.683605 11.00000 411.00000 H983 2 1.284788 1.416665 0.650314 11.00000 411.00000 AFIX 0 C99 1 1.388051 1.193223 0.732018 11.00000 0.02374 0.02738 = 0.03359 0.00671 0.00209 0.01212 AFIX 137 H991 2 1.410412 1.183059 0.698583 11.00000 421.00000 H992 2 1.330728 1.142514 0.734875 11.00000 421.00000 H993 2 1.441732 1.202210 0.756615 11.00000 421.00000 AFIX 0 LI1 4 0.809774 0.926934 0.663680 11.00000 0.02193 0.02677 = 0.02949 0.00937 0.00153 0.01388 LI2 4 0.748751 1.056996 0.755145 11.00000 0.02918 0.02548 = 0.02027 0.00700 -0.00007 0.00839 LI3 4 0.943396 1.109747 0.835092 11.00000 0.02115 0.03169 = 0.02529 0.00803 0.00358 0.01262 LI4 4 1.010984 0.979335 0.743894 11.00000 0.02605 0.02667 = 0.02075 0.00686 -0.00012 0.00930 LI5 4 1.000597 0.999585 0.649641 11.00000 0.02585 0.02768 = 0.02116 0.01078 0.00212 0.00668 LI6 4 0.641239 0.890058 0.707971 11.00000 0.01791 0.02201 = 0.02892 0.00580 0.00075 0.00664 LI7 4 0.873404 1.218913 0.802400 11.00000 0.02327 0.02187 = 0.02542 0.00447 0.00009 0.00816 LI8 4 0.988624 0.970322 0.839702 11.00000 0.02544 0.03077 = 0.02492 0.00974 0.00234 0.01240 LI9 4 0.772311 0.864407 0.788957 11.00000 0.03357 0.02983 = 0.03629 0.01532 0.01381 0.01659 LI10 4 0.989904 1.180317 0.715405 11.00000 0.02746 0.04443 = 0.03602 0.01982 0.00349 0.01565 LI11 4 0.755532 0.699155 0.751880 11.00000 0.04263 0.03014 = 0.04093 0.01350 0.01663 0.01743 LI12 4 0.913456 1.205565 0.631960 11.00000 0.02369 0.03293 = 0.03588 0.01617 -0.00205 0.00490 LI13 4 0.674516 0.871621 0.870232 11.00000 0.04962 0.03489 = 0.03601 0.01766 0.01970 0.02499 LI14 4 1.181257 1.272526 0.728866 11.00000 0.03121 0.02854 = 0.05151 0.01137 -0.01290 0.00567 CL1 3 0.688618 0.740407 0.825534 11.00000 0.04819 0.03260 = 0.03696 0.01445 0.02027 0.01850 CL2 3 1.078472 1.285617 0.667891 11.00000 0.02443 0.03369 = 0.04474 0.02019 -0.00721 0.00125 C111 1 0.196360 0.609078 0.781628 11.00000 0.02967 0.05295 = 0.04747 0.02487 0.00348 0.01771 AFIX 43 H111 2 0.197894 0.589236 0.811109 11.00000 41.00000 AFIX 0 C112 1 0.169256 0.549804 0.736019 11.00000 0.02890 0.03156 = 0.06534 0.01833 0.00737 0.01414 AFIX 43 H112 2 0.152172 0.489256 0.734177 11.00000 41.00000 AFIX 0 C113 1 0.167106 0.578714 0.693395 11.00000 0.03026 0.04114 = 0.04286 0.00083 0.00416 0.01751 AFIX 43 H113 2 0.148913 0.538117 0.662081 11.00000 41.00000 AFIX 0 C114 1 0.191400 0.666834 0.696053 11.00000 0.02928 0.04656 = 0.03770 0.01672 0.00844 0.01758 AFIX 43 H114 2 0.189628 0.686626 0.666573 11.00000 41.00000 AFIX 0 C115 1 0.218022 0.725622 0.741161 11.00000 0.02651 0.03330 = 0.04866 0.01395 0.00513 0.01292 AFIX 43 H115 2 0.234332 0.786043 0.742850 11.00000 41.00000 AFIX 0 C116 1 0.221240 0.697370 0.784209 11.00000 0.02333 0.04225 = 0.04144 0.00716 0.00047 0.00908 AFIX 43 H116 2 0.240408 0.738271 0.815397 11.00000 41.00000 AFIX 0 C211 1 0.206909 0.512293 0.505750 11.00000 0.02669 0.03882 = 0.03221 0.00847 -0.00017 0.00794 AFIX 43 H211 2 0.177212 0.454370 0.486304 11.00000 51.00000 AFIX 0 C212 1 0.250846 0.527335 0.553032 11.00000 0.02734 0.04281 = 0.03679 0.01917 0.00270 0.00756 AFIX 43 H212 2 0.251054 0.479535 0.566008 11.00000 51.00000 AFIX 0 C213 1 0.294303 0.611456 0.581352 11.00000 0.02491 0.05345 = 0.03257 0.01179 0.00050 0.00906 AFIX 43 H213 2 0.324147 0.621497 0.613774 11.00000 51.00000 AFIX 0 C214 1 0.294268 0.681089 0.562386 11.00000 0.02633 0.03946 = 0.05253 -0.00146 -0.00097 0.01269 AFIX 43 H214 2 0.324380 0.739055 0.581711 11.00000 51.00000 AFIX 0 C215 1 0.250089 0.666104 0.514992 11.00000 0.03098 0.04409 = 0.05595 0.01866 0.00236 0.02161 AFIX 43 H215 2 0.249894 0.713752 0.501860 11.00000 51.00000 AFIX 0 C216 1 0.206541 0.581729 0.487128 11.00000 0.02983 0.04878 = 0.03504 0.01346 -0.00341 0.01580 AFIX 43 H216 2 0.176054 0.571470 0.454826 11.00000 51.00000 AFIX 0 C311 1 0.438269 0.389011 0.491972 11.00000 0.04766 0.02140 = 0.04461 0.00668 -0.00888 0.00909 AFIX 43 H311 2 0.444543 0.422576 0.467851 11.00000 61.00000 AFIX 0 C312 1 0.346126 0.345362 0.505082 11.00000 0.03498 0.02700 = 0.07783 0.00649 -0.01300 0.00989 AFIX 43 H312 2 0.288883 0.348991 0.490181 11.00000 61.00000 AFIX 0 C313 1 0.336835 0.296510 0.539723 11.00000 0.03799 0.03317 = 0.07172 0.00903 0.02046 0.00506 AFIX 43 H313 2 0.273138 0.266511 0.548934 11.00000 61.00000 AFIX 0 C314 1 0.420607 0.290864 0.561373 11.00000 0.06989 0.03134 = 0.03698 0.01378 0.01150 0.01607 AFIX 43 H314 2 0.414283 0.256488 0.585070 11.00000 61.00000 AFIX 0 C315 1 0.512807 0.335410 0.548256 11.00000 0.04454 0.03127 = 0.03852 0.00382 -0.00746 0.01635 AFIX 43 H315 2 0.570365 0.332308 0.563154 11.00000 61.00000 AFIX 0 C316 1 0.521423 0.384439 0.513520 11.00000 0.03231 0.02720 = 0.04228 0.00561 0.00409 0.00782 AFIX 43 H316 2 0.584978 0.415145 0.504448 11.00000 61.00000 EADP C411 C412 C413 C414 C415 C416 C511 C512 C513 C514 C515 C516 EADP C611 C612 C613 C614 C615 C616 C711 C712 C713 C714 C715 C716 PART 1 AFIX 66 C411 1 0.760925 0.537495 0.934580 21.00000 0.10131 0.06261 = 0.06471 -0.00573 -0.01302 0.02601 AFIX 43 H411 2 0.804871 0.537287 0.909103 21.00000 -1.20000 AFIX 65 C412 1 0.787748 0.605093 0.977042 21.00000 0.10131 0.06261 = 0.06471 -0.00573 -0.01302 0.02601 AFIX 43 H412 2 0.850027 0.651086 0.980586 21.00000 -1.20000 AFIX 65 C413 1 0.723449 0.605398 1.014318 21.00000 0.10131 0.06261 = 0.06471 -0.00573 -0.01302 0.02601 AFIX 43 H413 2 0.741782 0.651598 1.043339 21.00000 -1.20000 AFIX 65 C414 1 0.632326 0.538104 1.009133 21.00000 0.10131 0.06261 = 0.06471 -0.00573 -0.01302 0.02601 AFIX 43 H414 2 0.588381 0.538312 1.034610 21.00000 -1.20000 AFIX 65 C415 1 0.605502 0.470505 0.966671 21.00000 0.10131 0.06261 = 0.06471 -0.00573 -0.01302 0.02601 AFIX 43 H415 2 0.543224 0.424512 0.963128 21.00000 -1.20000 AFIX 65 C416 1 0.669800 0.470200 0.929395 21.00000 0.10131 0.06261 = 0.06471 -0.00573 -0.01302 0.02601 AFIX 43 H416 2 0.651467 0.423999 0.900374 21.00000 -1.20000 PART 2 AFIX 66 C511 1 0.747475 0.592065 0.911744 -21.00000 0.10131 0.06261 = 0.06471 -0.00573 -0.01302 0.02601 AFIX 43 H511 2 0.755524 0.607099 0.880485 -21.00000 -1.20000 AFIX 65 C512 1 0.731820 0.649444 0.952563 -21.00000 0.10131 0.06261 = 0.06471 -0.00573 -0.01302 0.02601 AFIX 43 H512 2 0.729170 0.703695 0.949202 -21.00000 -1.20000 AFIX 65 C513 1 0.720043 0.627446 0.998301 -21.00000 0.10131 0.06261 = 0.06471 -0.00573 -0.01302 0.02601 AFIX 43 H513 2 0.709344 0.666663 1.026199 -21.00000 -1.20000 AFIX 65 C514 1 0.723921 0.548069 1.003219 -21.00000 0.10131 0.06261 = 0.06471 -0.00573 -0.01302 0.02601 AFIX 43 H514 2 0.715872 0.533035 1.034479 -21.00000 -1.20000 AFIX 65 C515 1 0.739575 0.490688 0.962400 -21.00000 0.10131 0.06261 = 0.06471 -0.00573 -0.01302 0.02601 AFIX 43 H515 2 0.742225 0.436438 0.965762 -21.00000 -1.20000 AFIX 65 C516 1 0.751352 0.512685 0.916663 -21.00000 0.10131 0.06261 = 0.06471 -0.00573 -0.01302 0.02601 AFIX 43 H516 2 0.762051 0.473468 0.888765 -21.00000 -1.20000 PART 1 AFIX 66 C611 1 0.053934 0.574902 0.929799 31.00000 0.07020 0.05976 = 0.04909 -0.00390 -0.00713 0.02695 AFIX 43 H611 2 -0.007689 0.528965 0.928480 31.00000 -1.20000 AFIX 65 C612 1 0.056365 0.653756 0.920788 31.00000 0.07020 0.05976 = 0.04909 -0.00390 -0.00713 0.02695 AFIX 43 H612 2 -0.003595 0.661712 0.913310 31.00000 -1.20000 AFIX 65 C613 1 0.146529 0.720969 0.922718 31.00000 0.07020 0.05976 = 0.04909 -0.00390 -0.00713 0.02695 AFIX 43 H613 2 0.148190 0.774862 0.916560 31.00000 -1.20000 AFIX 65 C614 1 0.234261 0.709329 0.933660 31.00000 0.07020 0.05976 = 0.04909 -0.00390 -0.00713 0.02695 AFIX 43 H614 2 0.295883 0.755267 0.934979 31.00000 -1.20000 AFIX 65 C615 1 0.231830 0.630476 0.942671 31.00000 0.07020 0.05976 = 0.04909 -0.00390 -0.00713 0.02695 AFIX 43 H615 2 0.291791 0.622521 0.950149 31.00000 -1.20000 AFIX 65 C616 1 0.141668 0.563262 0.940741 31.00000 0.07020 0.05976 = 0.04909 -0.00390 -0.00713 0.02695 AFIX 43 H616 2 0.140007 0.509370 0.946900 31.00000 -1.20000 PART 2 AFIX 66 C711 1 0.034679 0.557664 0.950558 -31.00000 0.07020 0.05976 = 0.04909 -0.00390 -0.00713 0.02695 AFIX 43 H711 2 -0.027459 0.522385 0.958845 -31.00000 -1.20000 AFIX 65 C712 1 0.039941 0.623519 0.926646 -31.00000 0.07020 0.05976 = 0.04909 -0.00390 -0.00713 0.02695 AFIX 43 H712 2 -0.018601 0.633249 0.918590 -31.00000 -1.20000 AFIX 65 C713 1 0.130858 0.675138 0.914521 -31.00000 0.07020 0.05976 = 0.04909 -0.00390 -0.00713 0.02695 AFIX 43 H713 2 0.134454 0.720147 0.898179 -31.00000 -1.20000 AFIX 65 C714 1 0.216515 0.660903 0.926308 -31.00000 0.07020 0.05976 = 0.04909 -0.00390 -0.00713 0.02695 AFIX 43 H714 2 0.278653 0.696182 0.918021 -31.00000 -1.20000 AFIX 65 C715 1 0.211254 0.595048 0.950220 -31.00000 0.07020 0.05976 = 0.04909 -0.00390 -0.00713 0.02695 AFIX 43 H715 2 0.269796 0.585319 0.958276 -31.00000 -1.20000 AFIX 65 C716 1 0.120337 0.543429 0.962345 -31.00000 0.07020 0.05976 = 0.04909 -0.00390 -0.00713 0.02695 AFIX 43 H716 2 0.116742 0.498420 0.978688 -31.00000 -1.20000 HKLF 4 END ; # start Validation Reply Form _vrf_PLAT220_S53 ; PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 7.17 Ratio RESPONSE: Due to the disorder in two of the five benzene molecules the mesityl groups in their vicinity - especially the methyl group C73 in para position - show much larger displacement parameters than the others. ; #---------------------------------- END OF FILE #------------------------