# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2003 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 loop_ _publ_author_name 'Hans-Wolfram Lerner' 'Michael Bolte' 'Matthias Wagner' _publ_contact_author_name 'Dr Hans-Wolfram Lerner' _publ_contact_author_address ; Anorganische Chemie Johann Wolfgang Goethe-Uni Frankfurt Marie-Curie-Str. 11 Frankfurt D-60439 GERMANY ; _publ_contact_author_email LERNER@CHEMIE.UNI-FRANKFURT.DE _publ_section_title ; A Novel Type of Phosphide: Synthesis and X-ray Crystal Structure Analysis of (tBu3Si)3P4Li3 ; #=============================================================================# data_wa155 _database_code_CSD 191269 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number . _diffrn_standards_interval_count ? _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 40522 _diffrn_reflns_av_R_equivalents 0.2602 _diffrn_reflns_av_sigmaI/netI 0.4957 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.35 _diffrn_reflns_theta_max 25.25 _reflns_number_total 17323 _reflns_number_gt 4059 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990) ' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997) ' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0274P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17323 _refine_ls_number_parameters 881 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2780 _refine_ls_R_factor_gt 0.0981 _refine_ls_wR_factor_ref 0.2338 _refine_ls_wR_factor_gt 0.1605 _refine_ls_goodness_of_fit_ref 0.755 _refine_ls_restrained_S_all 0.755 _refine_ls_shift/su_max 0.002 _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 Li1 Li 0.5013(10) 0.4192(11) 0.6498(7) 0.029(5) Uiso 1 1 d . . . Li2 Li 0.4086(14) 0.2500(19) 0.7313(14) 0.073(8) Uiso 1 1 d . . . Li3 Li 0.5034(11) 0.4258(13) 0.8054(9) 0.044(6) Uiso 1 1 d . . . Li4 Li 0.5890(9) 0.4296(12) 0.7275(9) 0.036(5) Uiso 1 1 d . . . Li5 Li 0.4995(12) 0.2533(14) 0.6543(9) 0.048(6) Uiso 1 1 d . . . Li6 Li 0.5019(10) 0.2657(11) 0.8147(8) 0.032(5) Uiso 1 1 d . . . P1 P 0.59303(18) 0.3239(2) 0.66431(15) 0.0385(10) Uani 1 1 d . . . P2 P 0.51561(15) 0.18940(19) 0.73651(17) 0.0409(10) Uani 1 1 d . . . P3 P 0.59377(18) 0.3387(2) 0.79533(18) 0.0449(11) Uani 1 1 d . . . P11 P 0.60695(17) 0.2504(2) 0.73321(17) 0.0430(9) Uani 1 1 d . . . P4 P 0.48422(15) 0.49199(19) 0.72622(16) 0.0392(9) Uani 1 1 d . . . P5 P 0.40744(17) 0.3481(2) 0.66397(16) 0.0406(10) Uani 1 1 d . . . P6 P 0.40658(18) 0.3536(2) 0.79580(17) 0.0414(10) Uani 1 1 d . . . P12 P 0.39191(18) 0.4307(2) 0.72826(18) 0.0491(11) Uani 1 1 d . . . Si1 Si 0.67254(17) 0.3326(2) 0.60973(16) 0.0357(10) Uani 1 1 d . . . Si2 Si 0.51842(17) 0.0604(2) 0.73320(18) 0.0426(10) Uani 1 1 d . . . Si3 Si 0.66092(18) 0.3374(2) 0.85924(17) 0.0401(10) Uani 1 1 d . . . Si4 Si 0.48144(18) 0.6197(2) 0.71284(16) 0.0404(10) Uani 1 1 d . . . Si5 Si 0.32999(18) 0.3317(2) 0.60995(17) 0.0410(10) Uani 1 1 d . . . Si6 Si 0.33843(19) 0.3624(2) 0.85949(18) 0.0448(11) Uani 1 1 d . . . C11 C 0.7230(6) 0.2446(9) 0.6114(5) 0.038(4) Uani 1 1 d . . . C12 C 0.6303(7) 0.3438(9) 0.5447(8) 0.058(5) Uani 1 1 d . . . C13 C 0.7214(7) 0.4249(11) 0.6268(7) 0.058(5) Uani 1 1 d . . . C21 C 0.5904(7) 0.0195(9) 0.7643(8) 0.066(5) Uani 1 1 d . . . C22 C 0.4459(8) 0.0323(8) 0.7694(7) 0.061(5) Uani 1 1 d . . . C23 C 0.5115(7) 0.0273(8) 0.6667(6) 0.051(4) Uani 1 1 d . . . C31 C 0.6298(7) 0.2799(11) 0.9143(6) 0.064(6) Uani 1 1 d . . . C32 C 0.6682(7) 0.4428(9) 0.8752(5) 0.049(4) Uani 1 1 d . . . C33 C 0.7399(7) 0.2953(10) 0.8409(7) 0.057(5) Uani 1 1 d . . . C41 C 0.4092(7) 0.6626(9) 0.7406(6) 0.051(4) Uani 1 1 d . . . C42 C 0.5542(5) 0.6539(8) 0.7481(5) 0.037(4) Uani 1 1 d . . . C43 C 0.4890(8) 0.6421(9) 0.6428(6) 0.057(4) Uani 1 1 d . . . C51 C 0.2737(7) 0.4148(9) 0.6068(7) 0.050(4) Uani 1 1 d . . . C52 C 0.3717(6) 0.3232(11) 0.5454(6) 0.049(4) Uani 1 1 d . . . C53 C 0.2868(6) 0.2388(10) 0.6270(8) 0.063(6) Uani 1 1 d . . . C61 C 0.2610(7) 0.3936(10) 0.8352(7) 0.056(5) Uani 1 1 d . . . C62 C 0.3360(7) 0.2651(13) 0.8846(7) 0.078(6) Uani 1 1 d . . . C63 C 0.3635(9) 0.4344(10) 0.9070(7) 0.070(5) Uani 1 1 d . . . C111 C 0.7662(7) 0.2463(12) 0.6561(9) 0.082(7) Uani 1 1 d . . . H11A H 0.7428 0.2522 0.6865 0.123 Uiso 1 1 calc R . . H11B H 0.7942 0.2892 0.6527 0.123 Uiso 1 1 calc R . . H11C H 0.7891 0.1987 0.6574 0.123 Uiso 1 1 calc R . . C112 C 0.6831(9) 0.1713(9) 0.6151(8) 0.071(6) Uani 1 1 d . . . H11D H 0.6573 0.1744 0.6444 0.107 Uiso 1 1 calc R . . H11E H 0.7092 0.1265 0.6176 0.107 Uiso 1 1 calc R . . H11F H 0.6577 0.1670 0.5856 0.107 Uiso 1 1 calc R . . C113 C 0.7638(7) 0.2359(10) 0.5675(8) 0.069(6) Uani 1 1 d . . . H11G H 0.7900 0.2806 0.5648 0.103 Uiso 1 1 calc R . . H11H H 0.7394 0.2312 0.5375 0.103 Uiso 1 1 calc R . . H11I H 0.7887 0.1903 0.5715 0.103 Uiso 1 1 calc R . . C121 C 0.6042(7) 0.2682(10) 0.5278(7) 0.063(5) Uani 1 1 d . . . H12A H 0.6367 0.2306 0.5252 0.094 Uiso 1 1 calc R . . H12B H 0.5848 0.2746 0.4956 0.094 Uiso 1 1 calc R . . H12C H 0.5743 0.2506 0.5519 0.094 Uiso 1 1 calc R . . C122 C 0.6739(9) 0.3738(11) 0.5041(7) 0.078(6) Uani 1 1 d . . . H12D H 0.7090 0.3401 0.5018 0.116 Uiso 1 1 calc R . . H12E H 0.6873 0.4252 0.5127 0.116 Uiso 1 1 calc R . . H12F H 0.6528 0.3749 0.4723 0.116 Uiso 1 1 calc R . . C123 C 0.5746(7) 0.3961(10) 0.5440(8) 0.066(6) Uani 1 1 d . . . H12G H 0.5861 0.4470 0.5552 0.099 Uiso 1 1 calc R . . H12H H 0.5435 0.3754 0.5659 0.099 Uiso 1 1 calc R . . H12I H 0.5586 0.3991 0.5103 0.099 Uiso 1 1 calc R . . C131 C 0.7341(7) 0.4290(12) 0.6785(6) 0.064(5) Uani 1 1 d . . . H13A H 0.6961 0.4290 0.6970 0.096 Uiso 1 1 calc R . . H13B H 0.7565 0.4758 0.6856 0.096 Uiso 1 1 calc R . . H13C H 0.7585 0.3850 0.6883 0.096 Uiso 1 1 calc R . . C132 C 0.7803(7) 0.4282(11) 0.5959(6) 0.065(5) Uani 1 1 d . . . H13D H 0.7703 0.4258 0.5607 0.097 Uiso 1 1 calc R . . H13E H 0.8063 0.3851 0.6047 0.097 Uiso 1 1 calc R . . H13F H 0.8017 0.4758 0.6029 0.097 Uiso 1 1 calc R . . C133 C 0.6812(8) 0.4973(9) 0.6097(9) 0.074(6) Uani 1 1 d . . . H13G H 0.6725 0.4935 0.5743 0.111 Uiso 1 1 calc R . . H13H H 0.7036 0.5443 0.6163 0.111 Uiso 1 1 calc R . . H13I H 0.6432 0.4979 0.6283 0.111 Uiso 1 1 calc R . . C211 C 0.5835(7) -0.0646(8) 0.7806(10) 0.096(9) Uani 1 1 d . . . H21A H 0.5723 -0.0957 0.7521 0.144 Uiso 1 1 calc R . . H21B H 0.5520 -0.0683 0.8059 0.144 Uiso 1 1 calc R . . H21C H 0.6219 -0.0828 0.7942 0.144 Uiso 1 1 calc R . . C212 C 0.6069(9) 0.0630(9) 0.8124(8) 0.077(6) Uani 1 1 d . . . H21D H 0.6132 0.1168 0.8048 0.116 Uiso 1 1 calc R . . H21E H 0.6440 0.0416 0.8264 0.116 Uiso 1 1 calc R . . H21F H 0.5739 0.0579 0.8362 0.116 Uiso 1 1 calc R . . C213 C 0.6446(6) 0.0281(10) 0.7233(8) 0.073(6) Uani 1 1 d . . . H21G H 0.6335 0.0005 0.6932 0.109 Uiso 1 1 calc R . . H21H H 0.6821 0.0070 0.7368 0.109 Uiso 1 1 calc R . . H21I H 0.6505 0.0820 0.7155 0.109 Uiso 1 1 calc R . . C221 C 0.4249(7) -0.0532(9) 0.7587(8) 0.066(5) Uani 1 1 d . . . H22A H 0.4589 -0.0878 0.7645 0.099 Uiso 1 1 calc R . . H22B H 0.4116 -0.0576 0.7243 0.099 Uiso 1 1 calc R . . H22C H 0.3915 -0.0665 0.7807 0.099 Uiso 1 1 calc R . . C222 C 0.4577(10) 0.0386(11) 0.8286(7) 0.084(7) Uani 1 1 d . . . H22D H 0.4916 0.0058 0.8378 0.127 Uiso 1 1 calc R . . H22E H 0.4213 0.0223 0.8463 0.127 Uiso 1 1 calc R . . H22F H 0.4670 0.0913 0.8372 0.127 Uiso 1 1 calc R . . C223 C 0.3918(8) 0.0822(10) 0.7614(9) 0.083(7) Uani 1 1 d . . . H22G H 0.3805 0.0813 0.7264 0.125 Uiso 1 1 calc R . . H22H H 0.4016 0.1344 0.7712 0.125 Uiso 1 1 calc R . . H22I H 0.3581 0.0635 0.7814 0.125 Uiso 1 1 calc R . . C231 C 0.4481(8) 0.0422(11) 0.6463(7) 0.069(6) Uani 1 1 d . . . H23A H 0.4387 0.0964 0.6492 0.104 Uiso 1 1 calc R . . H23B H 0.4186 0.0126 0.6651 0.104 Uiso 1 1 calc R . . H23C H 0.4465 0.0271 0.6115 0.104 Uiso 1 1 calc R . . C232 C 0.5257(11) -0.0588(10) 0.6618(7) 0.099(8) Uani 1 1 d . . . H23D H 0.5653 -0.0694 0.6763 0.149 Uiso 1 1 calc R . . H23E H 0.5260 -0.0730 0.6268 0.149 Uiso 1 1 calc R . . H23F H 0.4947 -0.0882 0.6791 0.149 Uiso 1 1 calc R . . C233 C 0.5553(8) 0.0680(10) 0.6317(7) 0.070(6) Uani 1 1 d . . . H23G H 0.5969 0.0601 0.6430 0.105 Uiso 1 1 calc R . . H23H H 0.5463 0.1226 0.6314 0.105 Uiso 1 1 calc R . . H23I H 0.5508 0.0475 0.5982 0.105 Uiso 1 1 calc R . . C311 C 0.6033(8) 0.1989(10) 0.8932(8) 0.070(5) Uani 1 1 d . . . H31A H 0.5757 0.2088 0.8656 0.105 Uiso 1 1 calc R . . H31B H 0.5815 0.1725 0.9196 0.105 Uiso 1 1 calc R . . H31C H 0.6369 0.1672 0.8818 0.105 Uiso 1 1 calc R . . C312 C 0.6739(9) 0.2690(13) 0.9590(8) 0.096(8) Uani 1 1 d . . . H31D H 0.7112 0.2449 0.9475 0.145 Uiso 1 1 calc R . . H31E H 0.6547 0.2368 0.9839 0.145 Uiso 1 1 calc R . . H31F H 0.6834 0.3187 0.9735 0.145 Uiso 1 1 calc R . . C313 C 0.5714(8) 0.3198(13) 0.9357(8) 0.089(7) Uani 1 1 d . . . H31G H 0.5418 0.3268 0.9091 0.134 Uiso 1 1 calc R . . H31H H 0.5823 0.3694 0.9495 0.134 Uiso 1 1 calc R . . H31I H 0.5539 0.2880 0.9617 0.134 Uiso 1 1 calc R . . C321 C 0.6964(12) 0.4565(12) 0.9279(7) 0.106(9) Uani 1 1 d . . . H32A H 0.6729 0.4286 0.9527 0.159 Uiso 1 1 calc R . . H32B H 0.6955 0.5109 0.9356 0.159 Uiso 1 1 calc R . . H32C H 0.7383 0.4385 0.9283 0.159 Uiso 1 1 calc R . . C322 C 0.7061(9) 0.4871(10) 0.8380(9) 0.083(7) Uani 1 1 d . . . H32D H 0.6901 0.4787 0.8047 0.124 Uiso 1 1 calc R . . H32E H 0.7481 0.4696 0.8395 0.124 Uiso 1 1 calc R . . H32F H 0.7044 0.5414 0.8459 0.124 Uiso 1 1 calc R . . C323 C 0.6048(9) 0.4829(9) 0.8779(9) 0.084(7) Uani 1 1 d . . . H32G H 0.5791 0.4560 0.9016 0.126 Uiso 1 1 calc R . . H32H H 0.5857 0.4819 0.8453 0.126 Uiso 1 1 calc R . . H32I H 0.6101 0.5357 0.8886 0.126 Uiso 1 1 calc R . . C331 C 0.7566(7) 0.3307(11) 0.7876(7) 0.066(6) Uani 1 1 d . . . H33A H 0.7252 0.3171 0.7637 0.098 Uiso 1 1 calc R . . H33B H 0.7955 0.3103 0.7766 0.098 Uiso 1 1 calc R . . H33C H 0.7593 0.3861 0.7902 0.098 Uiso 1 1 calc R . . C332 C 0.7915(7) 0.3183(14) 0.8771(7) 0.076(6) Uani 1 1 d . . . H33D H 0.7824 0.2989 0.9102 0.114 Uiso 1 1 calc R . . H33E H 0.7947 0.3738 0.8783 0.114 Uiso 1 1 calc R . . H33F H 0.8298 0.2967 0.8657 0.114 Uiso 1 1 calc R . . C333 C 0.7354(13) 0.2054(11) 0.8379(10) 0.119(10) Uani 1 1 d . . . H33G H 0.7036 0.1910 0.8145 0.179 Uiso 1 1 calc R . . H33H H 0.7258 0.1849 0.8706 0.179 Uiso 1 1 calc R . . H33I H 0.7741 0.1846 0.8268 0.179 Uiso 1 1 calc R . . C411 C 0.3928(6) 0.6286(10) 0.7908(6) 0.061(5) Uani 1 1 d . . . H41A H 0.4263 0.6364 0.8139 0.091 Uiso 1 1 calc R . . H41B H 0.3851 0.5741 0.7871 0.091 Uiso 1 1 calc R . . H41C H 0.3565 0.6537 0.8035 0.091 Uiso 1 1 calc R . . C412 C 0.3517(7) 0.6492(11) 0.7039(9) 0.087(7) Uani 1 1 d . . . H41D H 0.3465 0.5946 0.6981 0.130 Uiso 1 1 calc R . . H41E H 0.3590 0.6750 0.6725 0.130 Uiso 1 1 calc R . . H41F H 0.3152 0.6698 0.7193 0.130 Uiso 1 1 calc R . . C413 C 0.4144(8) 0.7525(10) 0.7497(7) 0.070(6) Uani 1 1 d . . . H41G H 0.4495 0.7631 0.7706 0.105 Uiso 1 1 calc R . . H41H H 0.3777 0.7707 0.7661 0.105 Uiso 1 1 calc R . . H41I H 0.4191 0.7785 0.7179 0.105 Uiso 1 1 calc R . . C421 C 0.5732(8) 0.7359(10) 0.7307(9) 0.086(7) Uani 1 1 d . . . H42A H 0.5394 0.7711 0.7357 0.129 Uiso 1 1 calc R . . H42B H 0.5839 0.7346 0.6957 0.129 Uiso 1 1 calc R . . H42C H 0.6080 0.7532 0.7501 0.129 Uiso 1 1 calc R . . C422 C 0.5414(8) 0.6585(10) 0.8040(7) 0.069(5) Uani 1 1 d . . . H42D H 0.5065 0.6916 0.8098 0.104 Uiso 1 1 calc R . . H42E H 0.5768 0.6794 0.8210 0.104 Uiso 1 1 calc R . . H42F H 0.5327 0.6076 0.8168 0.104 Uiso 1 1 calc R . . C423 C 0.6088(7) 0.6034(10) 0.7408(8) 0.070(6) Uani 1 1 d . . . H42G H 0.6179 0.5997 0.7055 0.104 Uiso 1 1 calc R . . H42H H 0.6002 0.5527 0.7540 0.104 Uiso 1 1 calc R . . H42I H 0.6435 0.6252 0.7582 0.104 Uiso 1 1 calc R . . C431 C 0.5513(9) 0.6210(13) 0.6241(8) 0.086(7) Uani 1 1 d . . . H43A H 0.5819 0.6501 0.6422 0.130 Uiso 1 1 calc R . . H43B H 0.5541 0.6327 0.5888 0.130 Uiso 1 1 calc R . . H43C H 0.5582 0.5665 0.6292 0.130 Uiso 1 1 calc R . . C432 C 0.4789(8) 0.7264(8) 0.6302(7) 0.069(5) Uani 1 1 d . . . H43D H 0.5078 0.7576 0.6486 0.104 Uiso 1 1 calc R . . H43E H 0.4377 0.7410 0.6392 0.104 Uiso 1 1 calc R . . H43F H 0.4848 0.7341 0.5947 0.104 Uiso 1 1 calc R . . C433 C 0.4436(9) 0.5958(10) 0.6118(7) 0.071(6) Uani 1 1 d . . . H43G H 0.4497 0.5415 0.6180 0.107 Uiso 1 1 calc R . . H43H H 0.4500 0.6066 0.5767 0.107 Uiso 1 1 calc R . . H43I H 0.4024 0.6100 0.6210 0.107 Uiso 1 1 calc R . . C511 C 0.2311(9) 0.4194(12) 0.6526(7) 0.080(7) Uani 1 1 d . . . H51A H 0.2552 0.4164 0.6829 0.119 Uiso 1 1 calc R . . H51B H 0.2024 0.3771 0.6517 0.119 Uiso 1 1 calc R . . H51C H 0.2089 0.4676 0.6520 0.119 Uiso 1 1 calc R . . C512 C 0.3094(8) 0.4904(10) 0.6133(9) 0.072(6) Uani 1 1 d . . . H51D H 0.3347 0.4872 0.6430 0.108 Uiso 1 1 calc R . . H51E H 0.2810 0.5327 0.6167 0.108 Uiso 1 1 calc R . . H51F H 0.3351 0.4988 0.5844 0.108 Uiso 1 1 calc R . . C513 C 0.2346(7) 0.4203(11) 0.5602(6) 0.063(5) Uani 1 1 d . . . H51G H 0.2605 0.4198 0.5309 0.095 Uiso 1 1 calc R . . H51H H 0.2113 0.4677 0.5609 0.095 Uiso 1 1 calc R . . H51I H 0.2068 0.3770 0.5589 0.095 Uiso 1 1 calc R . . C521 C 0.3970(9) 0.3967(11) 0.5277(6) 0.074(6) Uani 1 1 d . . . H52A H 0.4225 0.4189 0.5535 0.112 Uiso 1 1 calc R . . H52B H 0.3639 0.4317 0.5200 0.112 Uiso 1 1 calc R . . H52C H 0.4212 0.3879 0.4980 0.112 Uiso 1 1 calc R . . C522 C 0.4278(8) 0.2705(13) 0.5508(8) 0.089(8) Uani 1 1 d . . . H52D H 0.4550 0.2910 0.5760 0.134 Uiso 1 1 calc R . . H52E H 0.4492 0.2677 0.5191 0.134 Uiso 1 1 calc R . . H52F H 0.4147 0.2194 0.5605 0.134 Uiso 1 1 calc R . . C523 C 0.3349(8) 0.2900(12) 0.5050(7) 0.078(6) Uani 1 1 d . . . H52G H 0.3184 0.2410 0.5157 0.118 Uiso 1 1 calc R . . H52H H 0.3603 0.2824 0.4758 0.118 Uiso 1 1 calc R . . H52I H 0.3017 0.3246 0.4968 0.118 Uiso 1 1 calc R . . C531 C 0.3249(8) 0.1720(10) 0.6185(7) 0.064(5) Uani 1 1 d . . . H53A H 0.3624 0.1769 0.6375 0.097 Uiso 1 1 calc R . . H53B H 0.3346 0.1683 0.5833 0.097 Uiso 1 1 calc R . . H53C H 0.3034 0.1261 0.6289 0.097 Uiso 1 1 calc R . . C532 C 0.2684(8) 0.2403(11) 0.6819(7) 0.069(6) Uani 1 1 d . . . H53D H 0.2421 0.2841 0.6880 0.103 Uiso 1 1 calc R . . H53E H 0.3047 0.2444 0.7025 0.103 Uiso 1 1 calc R . . H53F H 0.2468 0.1934 0.6900 0.103 Uiso 1 1 calc R . . C533 C 0.2295(8) 0.2286(10) 0.5962(10) 0.091(8) Uani 1 1 d . . . H53G H 0.2030 0.2726 0.6009 0.136 Uiso 1 1 calc R . . H53H H 0.2085 0.1823 0.6068 0.136 Uiso 1 1 calc R . . H53I H 0.2403 0.2242 0.5613 0.136 Uiso 1 1 calc R . . C611 C 0.2071(9) 0.3754(14) 0.8722(8) 0.113(10) Uani 1 1 d . . . H61A H 0.2074 0.3212 0.8803 0.170 Uiso 1 1 calc R . . H61B H 0.1686 0.3886 0.8565 0.170 Uiso 1 1 calc R . . H61C H 0.2122 0.4053 0.9024 0.170 Uiso 1 1 calc R . . C612 C 0.2435(9) 0.3574(12) 0.7867(9) 0.086(7) Uani 1 1 d . . . H61D H 0.2449 0.3020 0.7900 0.129 Uiso 1 1 calc R . . H61E H 0.2719 0.3736 0.7610 0.129 Uiso 1 1 calc R . . H61F H 0.2026 0.3733 0.7777 0.129 Uiso 1 1 calc R . . C613 C 0.2588(9) 0.4783(10) 0.8245(8) 0.079(6) Uani 1 1 d . . . H61G H 0.2692 0.5067 0.8544 0.119 Uiso 1 1 calc R . . H61H H 0.2180 0.4923 0.8137 0.119 Uiso 1 1 calc R . . H61I H 0.2877 0.4906 0.7983 0.119 Uiso 1 1 calc R . . C621 C 0.3099(10) 0.2554(12) 0.9373(9) 0.101(9) Uani 1 1 d . . . H62A H 0.3305 0.2902 0.9600 0.151 Uiso 1 1 calc R . . H62B H 0.3160 0.2029 0.9484 0.151 Uiso 1 1 calc R . . H62C H 0.2666 0.2669 0.9369 0.151 Uiso 1 1 calc R . . C622 C 0.3007(7) 0.2054(9) 0.8511(9) 0.073(7) Uani 1 1 d . . . H62D H 0.3160 0.2079 0.8172 0.109 Uiso 1 1 calc R . . H62E H 0.2575 0.2176 0.8512 0.109 Uiso 1 1 calc R . . H62F H 0.3067 0.1541 0.8642 0.109 Uiso 1 1 calc R . . C623 C 0.4018(9) 0.2257(10) 0.8894(9) 0.086(7) Uani 1 1 d . . . H62G H 0.4280 0.2577 0.9099 0.130 Uiso 1 1 calc R . . H62H H 0.4197 0.2201 0.8565 0.130 Uiso 1 1 calc R . . H62I H 0.3976 0.1756 0.9048 0.130 Uiso 1 1 calc R . . C631 C 0.3175(12) 0.4515(14) 0.9501(10) 0.132(12) Uani 1 1 d . . . H63A H 0.3047 0.4036 0.9653 0.198 Uiso 1 1 calc R . . H63B H 0.2822 0.4780 0.9368 0.198 Uiso 1 1 calc R . . H63C H 0.3372 0.4834 0.9750 0.198 Uiso 1 1 calc R . . C632 C 0.4219(9) 0.4015(12) 0.9391(9) 0.096(8) Uani 1 1 d . . . H63D H 0.4545 0.3874 0.9165 0.143 Uiso 1 1 calc R . . H63E H 0.4094 0.3567 0.9581 0.143 Uiso 1 1 calc R . . H63F H 0.4363 0.4409 0.9618 0.143 Uiso 1 1 calc R . . C633 C 0.3844(11) 0.5120(10) 0.8817(7) 0.089(7) Uani 1 1 d . . . H63G H 0.4132 0.5010 0.8552 0.134 Uiso 1 1 calc R . . H63H H 0.4038 0.5445 0.9065 0.134 Uiso 1 1 calc R . . H63I H 0.3491 0.5382 0.8680 0.134 Uiso 1 1 calc R . . C1 C 0.5469(14) 0.7145(19) 0.9401(11) 0.119(11) Uani 1 1 d . . . H1 H 0.5811 0.6869 0.9512 0.143 Uiso 1 1 calc R . . C2 C 0.5549(10) 0.789(2) 0.9292(12) 0.135(13) Uani 1 1 d . . . H2 H 0.5931 0.8133 0.9321 0.162 Uiso 1 1 calc R . . C3 C 0.5004(17) 0.8307(17) 0.9124(13) 0.180(14) Uani 1 1 d . . . H3 H 0.5025 0.8833 0.9048 0.216 Uiso 1 1 calc R . . C4 C 0.4483(11) 0.7930(14) 0.9080(12) 0.118(11) Uani 1 1 d . . . H4 H 0.4126 0.8173 0.8966 0.142 Uiso 1 1 calc R . . C5 C 0.4488(9) 0.7202(14) 0.9204(9) 0.085(7) Uani 1 1 d . . . H5 H 0.4116 0.6935 0.9179 0.102 Uiso 1 1 calc R . . C6 C 0.4983(11) 0.6792(15) 0.9367(9) 0.116(9) Uani 1 1 d . . . H6 H 0.4953 0.6268 0.9450 0.140 Uiso 1 1 calc R . . C7 C 0.5523(15) 0.0284(16) 0.9831(12) 0.125(11) Uani 1 1 d . . . H7 H 0.5896 0.0480 0.9713 0.150 Uiso 1 1 calc R . . C8 C 0.5015(16) 0.0523(17) 0.9655(12) 0.176(16) Uani 1 1 d . . . H8 H 0.5024 0.0904 0.9406 0.211 Uiso 1 1 calc R . . C9 C 0.4493(14) 0.0274(16) 0.9799(11) 0.131(11) Uani 1 1 d . . . H9 H 0.4131 0.0464 0.9658 0.158 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 P1 0.042(2) 0.041(2) 0.032(2) -0.0041(18) 0.0049(19) 0.0099(18) P2 0.039(2) 0.028(2) 0.055(2) 0.0032(18) 0.0036(19) 0.0022(15) P3 0.040(2) 0.040(2) 0.054(3) 0.002(2) -0.016(2) 0.0035(19) P11 0.040(2) 0.050(2) 0.039(2) 0.005(2) -0.001(2) 0.0047(18) P4 0.034(2) 0.027(2) 0.056(3) 0.0014(18) -0.0193(19) 0.0010(15) P5 0.033(2) 0.045(2) 0.044(3) 0.0071(19) -0.0067(18) -0.0011(17) P6 0.032(2) 0.044(2) 0.049(3) 0.000(2) 0.0080(19) -0.0051(18) P12 0.049(2) 0.045(3) 0.053(3) 0.000(2) 0.004(2) 0.0008(18) Si1 0.031(2) 0.041(2) 0.035(2) 0.001(2) 0.0036(18) 0.0060(18) Si2 0.047(2) 0.029(2) 0.051(3) -0.001(2) -0.002(2) 0.0002(17) Si3 0.038(2) 0.046(3) 0.036(2) 0.006(2) -0.0071(19) -0.0014(19) Si4 0.054(3) 0.021(2) 0.047(2) -0.0001(18) 0.000(2) -0.0001(17) Si5 0.038(2) 0.044(2) 0.041(3) 0.010(2) -0.012(2) -0.0037(19) Si6 0.043(2) 0.045(3) 0.047(3) -0.011(2) 0.012(2) -0.011(2) C11 0.041(8) 0.046(9) 0.027(8) 0.003(7) 0.005(7) 0.004(7) C12 0.049(9) 0.037(10) 0.088(15) -0.006(9) 0.012(9) -0.017(7) C13 0.039(9) 0.082(13) 0.054(12) -0.040(10) 0.013(8) -0.002(8) C21 0.062(10) 0.043(10) 0.092(14) -0.007(10) -0.049(11) 0.007(8) C22 0.105(12) 0.018(8) 0.060(11) -0.002(8) -0.042(11) 0.003(8) C23 0.068(11) 0.035(8) 0.050(9) -0.005(7) 0.002(9) 0.018(8) C31 0.036(8) 0.118(17) 0.038(10) 0.026(10) -0.012(7) 0.003(9) C32 0.063(10) 0.054(10) 0.029(8) 0.007(7) -0.033(7) 0.009(9) C33 0.037(8) 0.064(12) 0.069(13) -0.021(10) -0.010(8) 0.002(8) C41 0.053(9) 0.047(9) 0.053(11) -0.003(9) -0.004(9) 0.009(8) C42 0.022(6) 0.037(8) 0.051(10) -0.011(7) 0.001(6) -0.002(6) C43 0.069(12) 0.053(11) 0.049(9) 0.001(8) 0.000(9) 0.007(9) C51 0.038(8) 0.049(10) 0.064(12) 0.016(9) -0.003(8) 0.004(7) C52 0.038(8) 0.087(13) 0.022(8) 0.000(8) -0.007(7) -0.017(8) C53 0.019(7) 0.060(12) 0.110(18) -0.003(11) -0.004(9) -0.016(7) C61 0.037(9) 0.062(12) 0.069(13) -0.004(10) 0.022(9) 0.001(8) C62 0.032(8) 0.149(19) 0.052(12) -0.026(12) 0.012(9) -0.020(11) C63 0.105(15) 0.050(11) 0.055(12) 0.003(10) -0.003(11) -0.015(10) C111 0.044(10) 0.090(15) 0.113(19) 0.033(14) -0.020(11) 0.023(10) C112 0.107(15) 0.035(10) 0.073(14) 0.005(10) 0.033(13) 0.016(10) C113 0.029(8) 0.060(12) 0.116(18) 0.014(11) 0.012(10) 0.015(8) C121 0.038(9) 0.078(13) 0.072(13) -0.009(10) 0.022(9) -0.004(9) C122 0.087(13) 0.079(13) 0.066(13) 0.022(11) 0.024(11) -0.026(11) C123 0.045(10) 0.057(12) 0.097(16) -0.006(11) 0.018(10) 0.005(8) C131 0.031(8) 0.118(16) 0.042(11) 0.017(11) 0.014(8) -0.017(9) C132 0.054(10) 0.091(14) 0.049(11) 0.011(10) -0.002(9) -0.035(10) C133 0.054(11) 0.043(11) 0.12(2) -0.010(12) 0.004(12) -0.005(8) C211 0.055(10) 0.009(8) 0.22(3) -0.005(12) -0.006(14) 0.004(7) C212 0.086(13) 0.029(9) 0.117(18) 0.004(10) -0.018(12) 0.000(9) C213 0.021(7) 0.078(12) 0.119(18) 0.018(12) -0.012(9) 0.005(7) C221 0.064(10) 0.048(10) 0.087(15) 0.007(10) -0.010(10) 0.012(8) C222 0.125(18) 0.073(15) 0.055(13) -0.001(11) -0.006(12) 0.016(12) C223 0.073(12) 0.067(12) 0.111(17) -0.001(13) 0.050(13) 0.022(10) C231 0.069(12) 0.069(13) 0.070(14) -0.013(11) -0.013(10) -0.009(10) C232 0.17(2) 0.050(11) 0.077(15) -0.032(11) 0.036(15) -0.012(13) C233 0.072(12) 0.073(13) 0.065(13) -0.037(11) 0.031(10) -0.022(10) C311 0.064(11) 0.070(12) 0.075(14) 0.020(10) -0.015(10) -0.030(9) C312 0.084(14) 0.122(19) 0.082(17) 0.054(15) -0.007(13) 0.010(14) C313 0.063(12) 0.13(2) 0.075(15) 0.028(14) 0.022(11) -0.013(12) C321 0.20(3) 0.069(15) 0.046(13) -0.028(11) -0.053(15) -0.003(15) C322 0.080(14) 0.053(12) 0.116(19) 0.016(12) 0.003(13) -0.027(10) C323 0.098(14) 0.045(11) 0.109(18) -0.029(11) -0.039(13) 0.029(10) C331 0.039(9) 0.111(15) 0.047(11) -0.009(11) 0.020(8) -0.001(9) C332 0.042(9) 0.144(19) 0.042(11) 0.007(12) -0.029(8) 0.018(11) C333 0.17(2) 0.067(15) 0.12(2) 0.044(15) 0.01(2) 0.059(16) C411 0.033(8) 0.079(12) 0.070(12) -0.015(10) 0.031(8) 0.007(8) C412 0.036(9) 0.083(14) 0.14(2) -0.015(14) -0.018(11) -0.015(9) C413 0.068(11) 0.053(11) 0.088(15) -0.006(10) -0.013(10) 0.009(9) C421 0.083(13) 0.058(12) 0.116(19) -0.009(14) 0.007(14) -0.028(10) C422 0.081(12) 0.051(11) 0.076(14) -0.003(11) 0.000(10) 0.006(10) C423 0.046(9) 0.070(12) 0.092(15) -0.023(11) -0.027(10) 0.001(8) C431 0.081(13) 0.124(19) 0.055(13) -0.026(13) 0.004(11) -0.021(13) C432 0.079(12) 0.042(10) 0.086(14) 0.037(9) -0.023(11) -0.020(8) C433 0.113(15) 0.061(12) 0.040(11) 0.008(9) -0.002(11) 0.000(10) C511 0.087(14) 0.098(16) 0.054(13) 0.022(11) -0.003(11) 0.041(12) C512 0.046(10) 0.062(12) 0.108(18) -0.013(12) 0.008(11) 0.013(9) C513 0.054(10) 0.088(14) 0.048(11) -0.005(10) -0.028(8) -0.002(9) C521 0.086(13) 0.106(16) 0.031(10) 0.014(10) 0.006(10) -0.024(12) C522 0.057(12) 0.116(18) 0.094(17) -0.045(14) 0.033(12) -0.007(11) C523 0.058(10) 0.114(16) 0.064(13) -0.034(12) -0.040(10) 0.014(11) C531 0.072(12) 0.056(11) 0.065(13) -0.013(10) -0.015(10) -0.020(10) C532 0.047(10) 0.096(15) 0.062(13) 0.041(11) 0.006(9) -0.015(10) C533 0.059(12) 0.053(12) 0.16(2) 0.019(13) 0.019(14) -0.016(9) C611 0.067(13) 0.18(2) 0.095(18) 0.057(17) 0.066(14) 0.060(15) C612 0.072(13) 0.097(17) 0.090(19) 0.011(14) 0.012(13) 0.011(12) C613 0.084(13) 0.051(12) 0.102(18) -0.017(12) -0.028(12) 0.030(10) C621 0.108(17) 0.064(14) 0.13(2) 0.056(15) 0.023(16) -0.014(13) C622 0.047(10) 0.043(11) 0.13(2) 0.022(12) 0.011(12) 0.000(8) C623 0.097(15) 0.067(14) 0.096(17) 0.003(12) -0.002(15) -0.012(11) C631 0.17(2) 0.098(18) 0.13(2) -0.060(17) 0.09(2) -0.020(18) C632 0.092(15) 0.074(15) 0.12(2) -0.010(14) -0.028(14) -0.031(12) C633 0.149(19) 0.053(12) 0.067(14) -0.042(11) -0.023(14) -0.020(12) C1 0.10(2) 0.13(2) 0.13(3) 0.03(2) 0.002(19) 0.054(19) C2 0.032(11) 0.21(4) 0.17(3) -0.02(3) 0.017(15) -0.038(17) C3 0.12(2) 0.10(2) 0.31(4) 0.07(3) -0.03(4) -0.04(2) C4 0.086(17) 0.058(16) 0.21(4) 0.014(18) 0.019(19) -0.003(13) C5 0.053(12) 0.100(19) 0.101(19) -0.035(15) 0.004(12) -0.014(11) C6 0.042(10) 0.12(2) 0.18(3) 0.002(18) -0.035(17) -0.028(15) C7 0.15(3) 0.12(2) 0.11(2) 0.051(19) -0.02(2) -0.031(19) C8 0.16(2) 0.17(3) 0.20(3) 0.14(2) -0.11(3) -0.14(2) C9 0.17(3) 0.10(2) 0.12(2) 0.030(19) -0.10(2) -0.031(19) _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 Li1 P5 2.46(2) . ? Li1 P4 2.46(2) . ? Li1 P1 2.66(2) . ? Li1 Li4 2.87(3) . ? Li1 Li5 2.92(3) . ? Li2 P5 2.51(4) . ? Li2 P6 2.52(4) . ? Li2 P2 2.60(3) . ? Li2 Li5 2.90(4) . ? Li2 Li6 3.07(4) . ? Li3 P4 2.48(2) . ? Li3 P6 2.51(2) . ? Li3 P3 2.54(2) . ? Li3 Li6 2.83(3) . ? Li3 Li4 2.84(3) . ? Li4 P3 2.44(2) . ? Li4 P1 2.53(2) . ? Li4 P4 2.57(2) . ? Li5 P1 2.43(3) . ? Li5 P2 2.52(3) . ? Li5 P5 2.65(3) . ? Li6 P3 2.46(2) . ? Li6 P2 2.53(2) . ? Li6 P6 2.67(2) . ? P1 P11 2.291(6) . ? P1 Si1 2.305(5) . ? P2 Si2 2.274(5) . ? P2 P11 2.292(5) . ? P3 Si3 2.281(7) . ? P3 P11 2.310(6) . ? P4 Si4 2.278(5) . ? P4 P12 2.312(5) . ? P5 Si5 2.272(6) . ? P5 P12 2.295(6) . ? P6 Si6 2.298(5) . ? P6 P12 2.301(7) . ? Si1 C11 1.910(15) . ? Si1 C12 2.00(2) . ? Si1 C13 2.008(18) . ? Si2 C23 1.900(16) . ? Si2 C21 1.940(17) . ? Si2 C22 1.94(2) . ? Si3 C32 1.911(17) . ? Si3 C31 1.931(17) . ? Si3 C33 1.963(16) . ? Si4 C41 1.922(15) . ? Si4 C43 1.945(16) . ? Si4 C42 1.968(14) . ? Si5 C51 1.924(16) . ? Si5 C53 1.950(17) . ? Si5 C52 1.983(15) . ? Si6 C62 1.84(2) . ? Si6 C63 1.89(2) . ? Si6 C61 1.915(19) . ? C11 C113 1.50(2) . ? C11 C111 1.54(3) . ? C11 C112 1.57(2) . ? C12 C121 1.52(2) . ? C12 C123 1.54(2) . ? C12 C122 1.56(2) . ? C13 C131 1.43(2) . ? C13 C132 1.552(19) . ? C13 C133 1.62(3) . ? C21 C211 1.55(2) . ? C21 C212 1.55(3) . ? C21 C213 1.64(2) . ? C22 C223 1.50(2) . ? C22 C221 1.60(2) . ? C22 C222 1.63(3) . ? C23 C231 1.53(2) . ? C23 C233 1.54(2) . ? C23 C232 1.55(2) . ? C31 C312 1.57(3) . ? C31 C313 1.58(2) . ? C31 C311 1.64(2) . ? C32 C322 1.53(2) . ? C32 C323 1.57(2) . ? C32 C321 1.58(2) . ? C33 C332 1.56(2) . ? C33 C333 1.59(2) . ? C33 C331 1.61(3) . ? C41 C411 1.53(2) . ? C41 C413 1.60(2) . ? C41 C412 1.63(2) . ? C42 C423 1.512(19) . ? C42 C422 1.54(2) . ? C42 C421 1.58(2) . ? C43 C431 1.52(2) . ? C43 C432 1.54(2) . ? C43 C433 1.54(2) . ? C51 C513 1.53(2) . ? C51 C512 1.56(2) . ? C51 C511 1.56(2) . ? C52 C523 1.48(2) . ? C52 C521 1.49(2) . ? C52 C522 1.56(2) . ? C53 C531 1.47(2) . ? C53 C533 1.53(3) . ? C53 C532 1.54(3) . ? C61 C612 1.51(3) . ? C61 C613 1.52(2) . ? C61 C611 1.591(19) . ? C62 C621 1.55(3) . ? C62 C622 1.59(3) . ? C62 C623 1.62(3) . ? C63 C631 1.58(2) . ? C63 C633 1.60(2) . ? C63 C632 1.66(3) . ? C111 H11A 0.9800 . ? C111 H11B 0.9800 . ? C111 H11C 0.9800 . ? C112 H11D 0.9800 . ? C112 H11E 0.9800 . ? C112 H11F 0.9800 . ? C113 H11G 0.9800 . ? C113 H11H 0.9800 . ? C113 H11I 0.9800 . ? C121 H12A 0.9800 . ? C121 H12B 0.9800 . ? C121 H12C 0.9800 . ? C122 H12D 0.9800 . ? C122 H12E 0.9800 . ? C122 H12F 0.9800 . ? C123 H12G 0.9800 . ? C123 H12H 0.9800 . ? C123 H12I 0.9800 . ? C131 H13A 0.9800 . ? C131 H13B 0.9800 . ? C131 H13C 0.9800 . ? C132 H13D 0.9800 . ? C132 H13E 0.9800 . ? C132 H13F 0.9800 . ? C133 H13G 0.9800 . ? C133 H13H 0.9800 . ? C133 H13I 0.9800 . ? C211 H21A 0.9800 . ? C211 H21B 0.9800 . ? C211 H21C 0.9800 . ? C212 H21D 0.9800 . ? C212 H21E 0.9800 . ? C212 H21F 0.9800 . ? C213 H21G 0.9800 . ? C213 H21H 0.9800 . ? C213 H21I 0.9800 . ? C221 H22A 0.9800 . ? C221 H22B 0.9800 . ? C221 H22C 0.9800 . ? C222 H22D 0.9800 . ? C222 H22E 0.9800 . ? C222 H22F 0.9800 . ? C223 H22G 0.9800 . ? C223 H22H 0.9800 . ? C223 H22I 0.9800 . ? C231 H23A 0.9800 . ? C231 H23B 0.9800 . ? C231 H23C 0.9800 . ? C232 H23D 0.9800 . ? C232 H23E 0.9800 . ? C232 H23F 0.9800 . ? C233 H23G 0.9800 . ? C233 H23H 0.9800 . ? C233 H23I 0.9800 . ? C311 H31A 0.9800 . ? C311 H31B 0.9800 . ? C311 H31C 0.9800 . ? C312 H31D 0.9800 . ? C312 H31E 0.9800 . ? C312 H31F 0.9800 . ? C313 H31G 0.9800 . ? C313 H31H 0.9800 . ? C313 H31I 0.9800 . ? C321 H32A 0.9800 . ? C321 H32B 0.9800 . ? C321 H32C 0.9800 . ? C322 H32D 0.9800 . ? C322 H32E 0.9800 . ? C322 H32F 0.9800 . ? C323 H32G 0.9800 . ? C323 H32H 0.9800 . ? C323 H32I 0.9800 . ? C331 H33A 0.9800 . ? C331 H33B 0.9800 . ? C331 H33C 0.9800 . ? C332 H33D 0.9800 . ? C332 H33E 0.9800 . ? C332 H33F 0.9800 . ? C333 H33G 0.9800 . ? C333 H33H 0.9800 . ? C333 H33I 0.9800 . ? C411 H41A 0.9800 . ? C411 H41B 0.9800 . ? C411 H41C 0.9800 . ? C412 H41D 0.9800 . ? C412 H41E 0.9800 . ? C412 H41F 0.9800 . ? C413 H41G 0.9800 . ? C413 H41H 0.9800 . ? C413 H41I 0.9800 . ? C421 H42A 0.9800 . ? C421 H42B 0.9800 . ? C421 H42C 0.9800 . ? C422 H42D 0.9800 . ? C422 H42E 0.9800 . ? C422 H42F 0.9800 . ? C423 H42G 0.9800 . ? C423 H42H 0.9800 . ? C423 H42I 0.9800 . ? C431 H43A 0.9800 . ? C431 H43B 0.9800 . ? C431 H43C 0.9800 . ? C432 H43D 0.9800 . ? C432 H43E 0.9800 . ? C432 H43F 0.9800 . ? C433 H43G 0.9800 . ? C433 H43H 0.9800 . ? C433 H43I 0.9800 . ? C511 H51A 0.9800 . ? C511 H51B 0.9800 . ? C511 H51C 0.9800 . ? C512 H51D 0.9800 . ? C512 H51E 0.9800 . ? C512 H51F 0.9800 . ? C513 H51G 0.9800 . ? C513 H51H 0.9800 . ? C513 H51I 0.9800 . ? C521 H52A 0.9800 . ? C521 H52B 0.9800 . ? C521 H52C 0.9800 . ? C522 H52D 0.9800 . ? C522 H52E 0.9800 . ? C522 H52F 0.9800 . ? C523 H52G 0.9800 . ? C523 H52H 0.9800 . ? C523 H52I 0.9800 . ? C531 H53A 0.9800 . ? C531 H53B 0.9800 . ? C531 H53C 0.9800 . ? C532 H53D 0.9800 . ? C532 H53E 0.9800 . ? C532 H53F 0.9800 . ? C533 H53G 0.9800 . ? C533 H53H 0.9800 . ? C533 H53I 0.9800 . ? C611 H61A 0.9800 . ? C611 H61B 0.9800 . ? C611 H61C 0.9800 . ? C612 H61D 0.9800 . ? C612 H61E 0.9800 . ? C612 H61F 0.9800 . ? C613 H61G 0.9800 . ? C613 H61H 0.9800 . ? C613 H61I 0.9800 . ? C621 H62A 0.9800 . ? C621 H62B 0.9800 . ? C621 H62C 0.9800 . ? C622 H62D 0.9800 . ? C622 H62E 0.9800 . ? C622 H62F 0.9800 . ? C623 H62G 0.9800 . ? C623 H62H 0.9800 . ? C623 H62I 0.9800 . ? C631 H63A 0.9800 . ? C631 H63B 0.9800 . ? C631 H63C 0.9800 . ? C632 H63D 0.9800 . ? C632 H63E 0.9800 . ? C632 H63F 0.9800 . ? C633 H63G 0.9800 . ? C633 H63H 0.9800 . ? C633 H63I 0.9800 . ? C1 C6 1.25(4) . ? C1 C2 1.36(3) . ? C1 H1 0.9500 . ? C2 C3 1.48(4) . ? C2 H2 0.9500 . ? C3 C4 1.34(4) . ? C3 H3 0.9500 . ? C4 C5 1.33(3) . ? C4 H4 0.9500 . ? C5 C6 1.38(3) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.29(4) . ? C7 C9 1.40(3) 3_657 ? C7 H7 0.9500 . ? C8 C9 1.30(4) . ? C8 H8 0.9500 . ? C9 C7 1.40(3) 3_657 ? C9 H9 0.9500 . ? 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 P5 Li1 P4 90.2(6) . . ? P5 Li1 P1 107.6(7) . . ? P4 Li1 P1 108.8(8) . . ? P5 Li1 Li4 119.4(8) . . ? P4 Li1 Li4 57.0(6) . . ? P1 Li1 Li4 54.3(6) . . ? P5 Li1 Li5 58.2(6) . . ? P4 Li1 Li5 118.9(9) . . ? P1 Li1 Li5 51.3(6) . . ? Li4 Li1 Li5 92.5(9) . . ? P5 Li2 P6 90.4(11) . . ? P5 Li2 P2 109.3(11) . . ? P6 Li2 P2 106.0(13) . . ? P5 Li2 Li5 58.0(9) . . ? P6 Li2 Li5 119.8(13) . . ? P2 Li2 Li5 54.2(8) . . ? P5 Li2 Li6 118.6(12) . . ? P6 Li2 Li6 55.9(9) . . ? P2 Li2 Li6 52.1(8) . . ? Li5 Li2 Li6 93.5(11) . . ? P4 Li3 P6 90.1(9) . . ? P4 Li3 P3 109.0(8) . . ? P6 Li3 P3 110.9(9) . . ? P4 Li3 Li6 122.9(10) . . ? P6 Li3 Li6 59.6(7) . . ? P3 Li3 Li6 54.3(6) . . ? P4 Li3 Li4 57.3(7) . . ? P6 Li3 Li4 120.4(10) . . ? P3 Li3 Li4 53.6(7) . . ? Li6 Li3 Li4 95.6(9) . . ? P3 Li4 P1 91.5(7) . . ? P3 Li4 P4 109.2(8) . . ? P1 Li4 P4 109.7(9) . . ? P3 Li4 Li3 56.8(7) . . ? P1 Li4 Li3 120.6(9) . . ? P4 Li4 Li3 54.3(7) . . ? P3 Li4 Li1 122.6(9) . . ? P1 Li4 Li1 58.7(7) . . ? P4 Li4 Li1 53.5(6) . . ? Li3 Li4 Li1 95.2(9) . . ? P1 Li5 P2 90.5(9) . . ? P1 Li5 P5 108.9(9) . . ? P2 Li5 P5 107.6(8) . . ? P1 Li5 Li2 121.4(12) . . ? P2 Li5 Li2 56.8(9) . . ? P5 Li5 Li2 53.6(8) . . ? P1 Li5 Li1 58.8(7) . . ? P2 Li5 Li1 118.7(11) . . ? P5 Li5 Li1 52.1(6) . . ? Li2 Li5 Li1 93.4(10) . . ? P3 Li6 P2 90.0(6) . . ? P3 Li6 P6 108.1(7) . . ? P2 Li6 P6 104.1(8) . . ? P3 Li6 Li3 56.7(6) . . ? P2 Li6 Li3 117.0(9) . . ? P6 Li6 Li3 54.2(6) . . ? P3 Li6 Li2 116.5(9) . . ? P2 Li6 Li2 54.3(8) . . ? P6 Li6 Li2 51.6(7) . . ? Li3 Li6 Li2 91.8(10) . . ? P11 P1 Si1 117.2(2) . . ? P11 P1 Li5 85.2(6) . . ? Si1 P1 Li5 127.8(6) . . ? P11 P1 Li4 82.4(6) . . ? Si1 P1 Li4 114.4(5) . . ? Li5 P1 Li4 114.9(7) . . ? P11 P1 Li1 125.3(4) . . ? Si1 P1 Li1 116.5(4) . . ? Li5 P1 Li1 69.8(7) . . ? Li4 P1 Li1 67.0(7) . . ? Si2 P2 P11 116.2(2) . . ? Si2 P2 Li5 114.5(6) . . ? P11 P2 Li5 83.1(6) . . ? Si2 P2 Li6 124.6(5) . . ? P11 P2 Li6 83.7(5) . . ? Li5 P2 Li6 119.1(7) . . ? Si2 P2 Li2 115.6(8) . . ? P11 P2 Li2 127.5(7) . . ? Li5 P2 Li2 69.0(10) . . ? Li6 P2 Li2 73.6(10) . . ? Si3 P3 P11 117.6(2) . . ? Si3 P3 Li4 127.3(6) . . ? P11 P3 Li4 84.2(6) . . ? Si3 P3 Li6 111.8(6) . . ? P11 P3 Li6 84.7(5) . . ? Li4 P3 Li6 117.9(8) . . ? Si3 P3 Li3 116.0(6) . . ? P11 P3 Li3 125.8(6) . . ? Li4 P3 Li3 69.6(7) . . ? Li6 P3 Li3 68.9(7) . . ? P1 P11 P2 100.3(2) . . ? P1 P11 P3 101.3(2) . . ? P2 P11 P3 100.1(2) . . ? Si4 P4 P12 116.1(2) . . ? Si4 P4 Li1 112.6(5) . . ? P12 P4 Li1 85.0(5) . . ? Si4 P4 Li3 127.3(6) . . ? P12 P4 Li3 84.9(6) . . ? Li1 P4 Li3 117.2(7) . . ? Si4 P4 Li4 116.6(5) . . ? P12 P4 Li4 126.8(5) . . ? Li1 P4 Li4 69.5(8) . . ? Li3 P4 Li4 68.4(8) . . ? Si5 P5 P12 117.1(2) . . ? Si5 P5 Li1 127.1(5) . . ? P12 P5 Li1 85.6(5) . . ? Si5 P5 Li2 112.8(8) . . ? P12 P5 Li2 83.4(8) . . ? Li1 P5 Li2 117.1(9) . . ? Si5 P5 Li5 115.9(6) . . ? P12 P5 Li5 126.2(6) . . ? Li1 P5 Li5 69.7(7) . . ? Li2 P5 Li5 68.4(9) . . ? Si6 P6 P12 117.7(2) . . ? Si6 P6 Li3 116.7(6) . . ? P12 P6 Li3 84.4(6) . . ? Si6 P6 Li2 125.5(7) . . ? P12 P6 Li2 83.0(9) . . ? Li3 P6 Li2 115.0(9) . . ? Si6 P6 Li6 114.6(5) . . ? P12 P6 Li6 127.3(5) . . ? Li3 P6 Li6 66.2(7) . . ? Li2 P6 Li6 72.5(9) . . ? P5 P12 P6 102.0(2) . . ? P5 P12 P4 98.3(2) . . ? P6 P12 P4 99.8(2) . . ? C11 Si1 C12 111.9(7) . . ? C11 Si1 C13 109.6(7) . . ? C12 Si1 C13 112.0(8) . . ? C11 Si1 P1 112.2(5) . . ? C12 Si1 P1 102.4(5) . . ? C13 Si1 P1 108.5(5) . . ? C23 Si2 C21 111.3(8) . . ? C23 Si2 C22 109.5(7) . . ? C21 Si2 C22 111.5(8) . . ? C23 Si2 P2 110.0(5) . . ? C21 Si2 P2 112.1(5) . . ? C22 Si2 P2 102.2(5) . . ? C32 Si3 C31 111.4(8) . . ? C32 Si3 C33 110.4(7) . . ? C31 Si3 C33 108.4(8) . . ? C32 Si3 P3 102.5(5) . . ? C31 Si3 P3 111.0(6) . . ? C33 Si3 P3 113.1(6) . . ? C41 Si4 C43 112.0(7) . . ? C41 Si4 C42 111.8(7) . . ? C43 Si4 C42 110.0(7) . . ? C41 Si4 P4 110.4(5) . . ? C43 Si4 P4 110.7(5) . . ? C42 Si4 P4 101.7(5) . . ? C51 Si5 C53 109.3(7) . . ? C51 Si5 C52 108.7(8) . . ? C53 Si5 C52 112.0(8) . . ? C51 Si5 P5 114.9(6) . . ? C53 Si5 P5 108.9(6) . . ? C52 Si5 P5 103.0(5) . . ? C62 Si6 C63 112.4(8) . . ? C62 Si6 C61 111.5(8) . . ? C63 Si6 C61 107.7(9) . . ? C62 Si6 P6 103.4(5) . . ? C63 Si6 P6 111.3(6) . . ? C61 Si6 P6 110.5(6) . . ? C113 C11 C111 104.5(13) . . ? C113 C11 C112 107.8(14) . . ? C111 C11 C112 108.4(15) . . ? C113 C11 Si1 114.5(11) . . ? C111 C11 Si1 111.5(12) . . ? C112 C11 Si1 109.8(10) . . ? C121 C12 C123 102.4(14) . . ? C121 C12 C122 108.7(15) . . ? C123 C12 C122 106.6(15) . . ? C121 C12 Si1 110.8(13) . . ? C123 C12 Si1 116.4(13) . . ? C122 C12 Si1 111.5(12) . . ? C131 C13 C132 111.2(14) . . ? C131 C13 C133 110.3(15) . . ? C132 C13 C133 106.2(16) . . ? C131 C13 Si1 111.8(14) . . ? C132 C13 Si1 111.1(11) . . ? C133 C13 Si1 105.9(11) . . ? C211 C21 C212 104.6(17) . . ? C211 C21 C213 110.7(14) . . ? C212 C21 C213 110.5(14) . . ? C211 C21 Si2 113.3(12) . . ? C212 C21 Si2 111.9(12) . . ? C213 C21 Si2 105.9(12) . . ? C223 C22 C221 106.9(14) . . ? C223 C22 C222 103.2(16) . . ? C221 C22 C222 106.7(14) . . ? C223 C22 Si2 116.0(12) . . ? C221 C22 Si2 112.8(12) . . ? C222 C22 Si2 110.4(12) . . ? C231 C23 C233 106.1(14) . . ? C231 C23 C232 108.8(16) . . ? C233 C23 C232 106.0(13) . . ? C231 C23 Si2 111.3(11) . . ? C233 C23 Si2 113.0(11) . . ? C232 C23 Si2 111.4(12) . . ? C312 C31 C313 106.4(15) . . ? C312 C31 C311 112.7(16) . . ? C313 C31 C311 102.7(14) . . ? C312 C31 Si3 116.0(12) . . ? C313 C31 Si3 110.0(12) . . ? C311 C31 Si3 108.2(12) . . ? C322 C32 C323 107.0(14) . . ? C322 C32 C321 107.6(16) . . ? C323 C32 C321 103.9(16) . . ? C322 C32 Si3 113.2(12) . . ? C323 C32 Si3 111.7(12) . . ? C321 C32 Si3 112.7(12) . . ? C332 C33 C333 109.6(18) . . ? C332 C33 C331 107.1(14) . . ? C333 C33 C331 110.7(16) . . ? C332 C33 Si3 113.2(12) . . ? C333 C33 Si3 109.5(13) . . ? C331 C33 Si3 106.6(12) . . ? C411 C41 C413 105.4(13) . . ? C411 C41 C412 107.3(14) . . ? C413 C41 C412 107.0(14) . . ? C411 C41 Si4 113.1(11) . . ? C413 C41 Si4 112.8(11) . . ? C412 C41 Si4 110.8(11) . . ? C423 C42 C422 108.0(14) . . ? C423 C42 C421 106.6(12) . . ? C422 C42 C421 107.1(14) . . ? C423 C42 Si4 114.2(10) . . ? C422 C42 Si4 110.0(10) . . ? C421 C42 Si4 110.7(12) . . ? C431 C43 C432 107.1(14) . . ? C431 C43 C433 106.3(14) . . ? C432 C43 C433 107.1(15) . . ? C431 C43 Si4 110.8(13) . . ? C432 C43 Si4 113.6(11) . . ? C433 C43 Si4 111.6(11) . . ? C513 C51 C512 109.1(15) . . ? C513 C51 C511 108.0(13) . . ? C512 C51 C511 100.0(15) . . ? C513 C51 Si5 116.8(13) . . ? C512 C51 Si5 108.4(11) . . ? C511 C51 Si5 113.3(12) . . ? C523 C52 C521 108.1(15) . . ? C523 C52 C522 105.7(15) . . ? C521 C52 C522 104.3(13) . . ? C523 C52 Si5 115.1(11) . . ? C521 C52 Si5 113.2(12) . . ? C522 C52 Si5 109.6(12) . . ? C531 C53 C533 107.3(16) . . ? C531 C53 C532 108.6(17) . . ? C533 C53 C532 108.0(14) . . ? C531 C53 Si5 110.6(10) . . ? C533 C53 Si5 112.1(14) . . ? C532 C53 Si5 110.2(13) . . ? C612 C61 C613 103.8(17) . . ? C612 C61 C611 105.7(16) . . ? C613 C61 C611 107.1(15) . . ? C612 C61 Si6 114.0(12) . . ? C613 C61 Si6 112.1(13) . . ? C611 C61 Si6 113.5(13) . . ? C621 C62 C622 105.6(15) . . ? C621 C62 C623 102.4(18) . . ? C622 C62 C623 101.9(15) . . ? C621 C62 Si6 116.9(14) . . ? C622 C62 Si6 114.6(14) . . ? C623 C62 Si6 113.7(11) . . ? C631 C63 C633 110.0(16) . . ? C631 C63 C632 100.4(18) . . ? C633 C63 C632 107.2(16) . . ? C631 C63 Si6 116.3(14) . . ? C633 C63 Si6 111.6(12) . . ? C632 C63 Si6 110.5(13) . . ? C11 C111 H11A 109.5 . . ? C11 C111 H11B 109.5 . . ? H11A C111 H11B 109.5 . . ? C11 C111 H11C 109.5 . . ? H11A C111 H11C 109.5 . . ? H11B C111 H11C 109.5 . . ? C11 C112 H11D 109.5 . . ? C11 C112 H11E 109.5 . . ? H11D C112 H11E 109.5 . . ? C11 C112 H11F 109.5 . . ? H11D C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? C11 C113 H11G 109.5 . . ? C11 C113 H11H 109.5 . . ? H11G C113 H11H 109.5 . . ? C11 C113 H11I 109.5 . . ? H11G C113 H11I 109.5 . . ? H11H C113 H11I 109.5 . . ? C12 C121 H12A 109.5 . . ? C12 C121 H12B 109.5 . . ? H12A C121 H12B 109.5 . . ? C12 C121 H12C 109.5 . . ? H12A C121 H12C 109.5 . . ? H12B C121 H12C 109.5 . . ? C12 C122 H12D 109.5 . . ? C12 C122 H12E 109.5 . . ? H12D C122 H12E 109.5 . . ? C12 C122 H12F 109.5 . . ? H12D C122 H12F 109.5 . . ? H12E C122 H12F 109.5 . . ? C12 C123 H12G 109.5 . . ? C12 C123 H12H 109.5 . . ? H12G C123 H12H 109.5 . . ? C12 C123 H12I 109.5 . . ? H12G C123 H12I 109.5 . . ? H12H C123 H12I 109.5 . . ? C13 C131 H13A 109.5 . . ? C13 C131 H13B 109.5 . . ? H13A C131 H13B 109.5 . . ? C13 C131 H13C 109.5 . . ? H13A C131 H13C 109.5 . . ? H13B C131 H13C 109.5 . . ? C13 C132 H13D 109.5 . . ? C13 C132 H13E 109.5 . . ? H13D C132 H13E 109.5 . . ? C13 C132 H13F 109.5 . . ? H13D C132 H13F 109.5 . . ? H13E C132 H13F 109.5 . . ? C13 C133 H13G 109.5 . . ? C13 C133 H13H 109.5 . . ? H13G C133 H13H 109.5 . . ? C13 C133 H13I 109.5 . . ? H13G C133 H13I 109.5 . . ? H13H C133 H13I 109.5 . . ? C21 C211 H21A 109.5 . . ? C21 C211 H21B 109.5 . . ? H21A C211 H21B 109.5 . . ? C21 C211 H21C 109.5 . . ? H21A C211 H21C 109.5 . . ? H21B C211 H21C 109.5 . . ? C21 C212 H21D 109.5 . . ? C21 C212 H21E 109.5 . . ? H21D C212 H21E 109.5 . . ? C21 C212 H21F 109.5 . . ? H21D C212 H21F 109.5 . . ? H21E C212 H21F 109.5 . . ? C21 C213 H21G 109.5 . . ? C21 C213 H21H 109.5 . . ? H21G C213 H21H 109.5 . . ? C21 C213 H21I 109.5 . . ? H21G C213 H21I 109.5 . . ? H21H C213 H21I 109.5 . . ? C22 C221 H22A 109.5 . . ? C22 C221 H22B 109.5 . . ? H22A C221 H22B 109.5 . . ? C22 C221 H22C 109.5 . . ? H22A C221 H22C 109.5 . . ? H22B C221 H22C 109.5 . . ? C22 C222 H22D 109.5 . . ? C22 C222 H22E 109.5 . . ? H22D C222 H22E 109.5 . . ? C22 C222 H22F 109.5 . . ? H22D C222 H22F 109.5 . . ? H22E C222 H22F 109.5 . . ? C22 C223 H22G 109.5 . . ? C22 C223 H22H 109.5 . . ? H22G C223 H22H 109.5 . . ? C22 C223 H22I 109.5 . . ? H22G C223 H22I 109.5 . . ? H22H C223 H22I 109.5 . . ? C23 C231 H23A 109.5 . . ? C23 C231 H23B 109.5 . . ? H23A C231 H23B 109.5 . . ? C23 C231 H23C 109.5 . . ? H23A C231 H23C 109.5 . . ? H23B C231 H23C 109.5 . . ? C23 C232 H23D 109.5 . . ? C23 C232 H23E 109.5 . . ? H23D C232 H23E 109.5 . . ? C23 C232 H23F 109.5 . . ? H23D C232 H23F 109.5 . . ? H23E C232 H23F 109.5 . . ? C23 C233 H23G 109.5 . . ? C23 C233 H23H 109.5 . . ? H23G C233 H23H 109.5 . . ? C23 C233 H23I 109.5 . . ? H23G C233 H23I 109.5 . . ? H23H C233 H23I 109.5 . . ? C31 C311 H31A 109.5 . . ? C31 C311 H31B 109.5 . . ? H31A C311 H31B 109.5 . . ? C31 C311 H31C 109.5 . . ? H31A C311 H31C 109.5 . . ? H31B C311 H31C 109.5 . . ? C31 C312 H31D 109.5 . . ? C31 C312 H31E 109.5 . . ? H31D C312 H31E 109.5 . . ? C31 C312 H31F 109.5 . . ? H31D C312 H31F 109.5 . . ? H31E C312 H31F 109.5 . . ? C31 C313 H31G 109.5 . . ? C31 C313 H31H 109.5 . . ? H31G C313 H31H 109.5 . . ? C31 C313 H31I 109.5 . . ? H31G C313 H31I 109.5 . . ? H31H C313 H31I 109.5 . . ? C32 C321 H32A 109.5 . . ? C32 C321 H32B 109.5 . . ? H32A C321 H32B 109.5 . . ? C32 C321 H32C 109.5 . . ? H32A C321 H32C 109.5 . . ? H32B C321 H32C 109.5 . . ? C32 C322 H32D 109.5 . . ? C32 C322 H32E 109.5 . . ? H32D C322 H32E 109.5 . . ? C32 C322 H32F 109.5 . . ? H32D C322 H32F 109.5 . . ? H32E C322 H32F 109.5 . . ? C32 C323 H32G 109.5 . . ? C32 C323 H32H 109.5 . . ? H32G C323 H32H 109.5 . . ? C32 C323 H32I 109.5 . . ? H32G C323 H32I 109.5 . . ? H32H C323 H32I 109.5 . . ? C33 C331 H33A 109.5 . . ? C33 C331 H33B 109.5 . . ? H33A C331 H33B 109.5 . . ? C33 C331 H33C 109.5 . . ? H33A C331 H33C 109.5 . . ? H33B C331 H33C 109.5 . . ? C33 C332 H33D 109.5 . . ? C33 C332 H33E 109.5 . . ? H33D C332 H33E 109.5 . . ? C33 C332 H33F 109.5 . . ? H33D C332 H33F 109.5 . . ? H33E C332 H33F 109.5 . . ? C33 C333 H33G 109.5 . . ? C33 C333 H33H 109.5 . . ? H33G C333 H33H 109.5 . . ? C33 C333 H33I 109.5 . . ? H33G C333 H33I 109.5 . . ? H33H C333 H33I 109.5 . . ? C41 C411 H41A 109.5 . . ? C41 C411 H41B 109.5 . . ? H41A C411 H41B 109.5 . . ? C41 C411 H41C 109.5 . . ? H41A C411 H41C 109.5 . . ? H41B C411 H41C 109.5 . . ? C41 C412 H41D 109.5 . . ? C41 C412 H41E 109.5 . . ? H41D C412 H41E 109.5 . . ? C41 C412 H41F 109.5 . . ? H41D C412 H41F 109.5 . . ? H41E C412 H41F 109.5 . . ? C41 C413 H41G 109.5 . . ? C41 C413 H41H 109.5 . . ? H41G C413 H41H 109.5 . . ? C41 C413 H41I 109.5 . . ? H41G C413 H41I 109.5 . . ? H41H C413 H41I 109.5 . . ? C42 C421 H42A 109.5 . . ? C42 C421 H42B 109.5 . . ? H42A C421 H42B 109.5 . . ? C42 C421 H42C 109.5 . . ? H42A C421 H42C 109.5 . . ? H42B C421 H42C 109.5 . . ? C42 C422 H42D 109.5 . . ? C42 C422 H42E 109.5 . . ? H42D C422 H42E 109.5 . . ? C42 C422 H42F 109.5 . . ? H42D C422 H42F 109.5 . . ? H42E C422 H42F 109.5 . . ? C42 C423 H42G 109.5 . . ? C42 C423 H42H 109.5 . . ? H42G C423 H42H 109.5 . . ? C42 C423 H42I 109.5 . . ? H42G C423 H42I 109.5 . . ? H42H C423 H42I 109.5 . . ? C43 C431 H43A 109.5 . . ? C43 C431 H43B 109.5 . . ? H43A C431 H43B 109.5 . . ? C43 C431 H43C 109.5 . . ? H43A C431 H43C 109.5 . . ? H43B C431 H43C 109.5 . . ? C43 C432 H43D 109.5 . . ? C43 C432 H43E 109.5 . . ? H43D C432 H43E 109.5 . . ? C43 C432 H43F 109.5 . . ? H43D C432 H43F 109.5 . . ? H43E C432 H43F 109.5 . . ? C43 C433 H43G 109.5 . . ? C43 C433 H43H 109.5 . . ? H43G C433 H43H 109.5 . . ? C43 C433 H43I 109.5 . . ? H43G C433 H43I 109.5 . . ? H43H C433 H43I 109.5 . . ? C51 C511 H51A 109.5 . . ? C51 C511 H51B 109.5 . . ? H51A C511 H51B 109.5 . . ? C51 C511 H51C 109.5 . . ? H51A C511 H51C 109.5 . . ? H51B C511 H51C 109.5 . . ? C51 C512 H51D 109.5 . . ? C51 C512 H51E 109.5 . . ? H51D C512 H51E 109.5 . . ? C51 C512 H51F 109.5 . . ? H51D C512 H51F 109.5 . . ? H51E C512 H51F 109.5 . . ? C51 C513 H51G 109.5 . . ? C51 C513 H51H 109.5 . . ? H51G C513 H51H 109.5 . . ? C51 C513 H51I 109.5 . . ? H51G C513 H51I 109.5 . . ? H51H C513 H51I 109.5 . . ? C52 C521 H52A 109.5 . . ? C52 C521 H52B 109.5 . . ? H52A C521 H52B 109.5 . . ? C52 C521 H52C 109.5 . . ? H52A C521 H52C 109.5 . . ? H52B C521 H52C 109.5 . . ? C52 C522 H52D 109.5 . . ? C52 C522 H52E 109.5 . . ? H52D C522 H52E 109.5 . . ? C52 C522 H52F 109.5 . . ? H52D C522 H52F 109.5 . . ? H52E C522 H52F 109.5 . . ? C52 C523 H52G 109.5 . . ? C52 C523 H52H 109.5 . . ? H52G C523 H52H 109.5 . . ? C52 C523 H52I 109.5 . . ? H52G C523 H52I 109.5 . . ? H52H C523 H52I 109.5 . . ? C53 C531 H53A 109.5 . . ? C53 C531 H53B 109.5 . . ? H53A C531 H53B 109.5 . . ? C53 C531 H53C 109.5 . . ? H53A C531 H53C 109.5 . . ? H53B C531 H53C 109.5 . . ? C53 C532 H53D 109.5 . . ? C53 C532 H53E 109.5 . . ? H53D C532 H53E 109.5 . . ? C53 C532 H53F 109.5 . . ? H53D C532 H53F 109.5 . . ? H53E C532 H53F 109.5 . . ? C53 C533 H53G 109.5 . . ? C53 C533 H53H 109.5 . . ? H53G C533 H53H 109.5 . . ? C53 C533 H53I 109.5 . . ? H53G C533 H53I 109.5 . . ? H53H C533 H53I 109.5 . . ? C61 C611 H61A 109.5 . . ? C61 C611 H61B 109.5 . . ? H61A C611 H61B 109.5 . . ? C61 C611 H61C 109.5 . . ? H61A C611 H61C 109.5 . . ? H61B C611 H61C 109.5 . . ? C61 C612 H61D 109.5 . . ? C61 C612 H61E 109.5 . . ? H61D C612 H61E 109.5 . . ? C61 C612 H61F 109.5 . . ? H61D C612 H61F 109.5 . . ? H61E C612 H61F 109.5 . . ? C61 C613 H61G 109.5 . . ? C61 C613 H61H 109.5 . . ? H61G C613 H61H 109.5 . . ? C61 C613 H61I 109.5 . . ? H61G C613 H61I 109.5 . . ? H61H C613 H61I 109.5 . . ? C62 C621 H62A 109.5 . . ? C62 C621 H62B 109.5 . . ? H62A C621 H62B 109.5 . . ? C62 C621 H62C 109.5 . . ? H62A C621 H62C 109.5 . . ? H62B C621 H62C 109.5 . . ? C62 C622 H62D 109.5 . . ? C62 C622 H62E 109.5 . . ? H62D C622 H62E 109.5 . . ? C62 C622 H62F 109.5 . . ? H62D C622 H62F 109.5 . . ? H62E C622 H62F 109.5 . . ? C62 C623 H62G 109.5 . . ? C62 C623 H62H 109.5 . . ? H62G C623 H62H 109.5 . . ? C62 C623 H62I 109.5 . . ? H62G C623 H62I 109.5 . . ? H62H C623 H62I 109.5 . . ? C63 C631 H63A 109.5 . . ? C63 C631 H63B 109.5 . . ? H63A C631 H63B 109.5 . . ? C63 C631 H63C 109.5 . . ? H63A C631 H63C 109.5 . . ? H63B C631 H63C 109.5 . . ? C63 C632 H63D 109.5 . . ? C63 C632 H63E 109.5 . . ? H63D C632 H63E 109.5 . . ? C63 C632 H63F 109.5 . . ? H63D C632 H63F 109.5 . . ? H63E C632 H63F 109.5 . . ? C63 C633 H63G 109.5 . . ? C63 C633 H63H 109.5 . . ? H63G C633 H63H 109.5 . . ? C63 C633 H63I 109.5 . . ? H63G C633 H63I 109.5 . . ? H63H C633 H63I 109.5 . . ? C6 C1 C2 125(3) . . ? C6 C1 H1 117.3 . . ? C2 C1 H1 117.3 . . ? C1 C2 C3 116(2) . . ? C1 C2 H2 122.1 . . ? C3 C2 H2 122.0 . . ? C4 C3 C2 119(3) . . ? C4 C3 H3 120.5 . . ? C2 C3 H3 120.5 . . ? C5 C4 C3 117(3) . . ? C5 C4 H4 121.7 . . ? C3 C4 H4 121.7 . . ? C4 C5 C6 126(2) . . ? C4 C5 H5 116.8 . . ? C6 C5 H5 116.8 . . ? C1 C6 C5 117(3) . . ? C1 C6 H6 121.7 . . ? C5 C6 H6 121.7 . . ? C8 C7 C9 118(3) . 3_657 ? C8 C7 H7 121.0 . . ? C9 C7 H7 121.0 3_657 . ? C7 C8 C9 124(2) . . ? C7 C8 H8 118.1 . . ? C9 C8 H8 118.1 . . ? C8 C9 C7 118(3) . 3_657 ? C8 C9 H9 120.8 . . ? C7 C9 H9 120.8 3_657 . ? 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 P4 Li3 Li4 P3 -162.7(9) . . . . ? P6 Li3 Li4 P3 -94.7(11) . . . . ? Li6 Li3 Li4 P3 -36.9(7) . . . . ? P4 Li3 Li4 P1 -93.2(11) . . . . ? P6 Li3 Li4 P1 -25.2(17) . . . . ? P3 Li3 Li4 P1 69.5(10) . . . . ? Li6 Li3 Li4 P1 32.6(14) . . . . ? P6 Li3 Li4 P4 68.1(10) . . . . ? P3 Li3 Li4 P4 162.7(9) . . . . ? Li6 Li3 Li4 P4 125.9(10) . . . . ? P4 Li3 Li4 Li1 -36.7(6) . . . . ? P6 Li3 Li4 Li1 31.3(13) . . . . ? P3 Li3 Li4 Li1 126.0(9) . . . . ? Li6 Li3 Li4 Li1 89.1(10) . . . . ? P5 Li1 Li4 P3 21.9(15) . . . . ? P4 Li1 Li4 P3 90.7(10) . . . . ? P1 Li1 Li4 P3 -69.3(9) . . . . ? Li5 Li1 Li4 P3 -32.6(12) . . . . ? P5 Li1 Li4 P1 91.2(9) . . . . ? P4 Li1 Li4 P1 160.0(8) . . . . ? Li5 Li1 Li4 P1 36.7(6) . . . . ? P5 Li1 Li4 P4 -68.8(8) . . . . ? P1 Li1 Li4 P4 -160.0(8) . . . . ? Li5 Li1 Li4 P4 -123.3(8) . . . . ? P5 Li1 Li4 Li3 -31.7(11) . . . . ? P4 Li1 Li4 Li3 37.1(6) . . . . ? P1 Li1 Li4 Li3 -122.9(9) . . . . ? Li5 Li1 Li4 Li3 -86.2(9) . . . . ? P5 Li2 Li5 P1 91.2(13) . . . . ? P6 Li2 Li5 P1 22(2) . . . . ? P2 Li2 Li5 P1 -67.3(12) . . . . ? Li6 Li2 Li5 P1 -30.7(16) . . . . ? P5 Li2 Li5 P2 158.4(12) . . . . ? P6 Li2 Li5 P2 88.8(16) . . . . ? Li6 Li2 Li5 P2 36.6(7) . . . . ? P6 Li2 Li5 P5 -69.6(14) . . . . ? P2 Li2 Li5 P5 -158.4(12) . . . . ? Li6 Li2 Li5 P5 -121.8(11) . . . . ? P5 Li2 Li5 Li1 36.0(8) . . . . ? P6 Li2 Li5 Li1 -33.6(17) . . . . ? P2 Li2 Li5 Li1 -122.4(10) . . . . ? Li6 Li2 Li5 Li1 -85.8(10) . . . . ? P5 Li1 Li5 P1 -161.9(8) . . . . ? P4 Li1 Li5 P1 -91.6(9) . . . . ? Li4 Li1 Li5 P1 -38.5(7) . . . . ? P5 Li1 Li5 P2 -90.5(10) . . . . ? P4 Li1 Li5 P2 -20.2(15) . . . . ? P1 Li1 Li5 P2 71.4(10) . . . . ? Li4 Li1 Li5 P2 32.9(12) . . . . ? P4 Li1 Li5 P5 70.3(8) . . . . ? P1 Li1 Li5 P5 161.9(8) . . . . ? Li4 Li1 Li5 P5 123.5(7) . . . . ? P5 Li1 Li5 Li2 -36.9(9) . . . . ? P4 Li1 Li5 Li2 33.4(14) . . . . ? P1 Li1 Li5 Li2 125.1(12) . . . . ? Li4 Li1 Li5 Li2 86.6(10) . . . . ? P4 Li3 Li6 P3 90.8(10) . . . . ? P6 Li3 Li6 P3 158.7(8) . . . . ? Li4 Li3 Li6 P3 36.5(7) . . . . ? P4 Li3 Li6 P2 20.3(15) . . . . ? P6 Li3 Li6 P2 88.2(9) . . . . ? P3 Li3 Li6 P2 -70.5(8) . . . . ? Li4 Li3 Li6 P2 -34.0(12) . . . . ? P4 Li3 Li6 P6 -67.9(10) . . . . ? P3 Li3 Li6 P6 -158.7(8) . . . . ? Li4 Li3 Li6 P6 -122.2(10) . . . . ? P4 Li3 Li6 Li2 -30.0(13) . . . . ? P6 Li3 Li6 Li2 37.9(8) . . . . ? P3 Li3 Li6 Li2 -120.8(9) . . . . ? Li4 Li3 Li6 Li2 -84.3(9) . . . . ? P5 Li2 Li6 P3 -23.9(17) . . . . ? P6 Li2 Li6 P3 -92.8(10) . . . . ? P2 Li2 Li6 P3 69.1(9) . . . . ? Li5 Li2 Li6 P3 31.3(13) . . . . ? P5 Li2 Li6 P2 -93.0(13) . . . . ? P6 Li2 Li6 P2 -161.8(11) . . . . ? Li5 Li2 Li6 P2 -37.8(7) . . . . ? P5 Li2 Li6 P6 68.9(12) . . . . ? P2 Li2 Li6 P6 161.8(11) . . . . ? Li5 Li2 Li6 P6 124.0(12) . . . . ? P5 Li2 Li6 Li3 29.4(14) . . . . ? P6 Li2 Li6 Li3 -39.4(7) . . . . ? P2 Li2 Li6 Li3 122.4(9) . . . . ? Li5 Li2 Li6 Li3 84.6(11) . . . . ? P2 Li5 P1 P11 6.6(5) . . . . ? P5 Li5 P1 P11 115.4(8) . . . . ? Li2 Li5 P1 P11 57.2(13) . . . . ? Li1 Li5 P1 P11 130.4(6) . . . . ? P2 Li5 P1 Si1 127.7(5) . . . . ? P5 Li5 P1 Si1 -123.5(7) . . . . ? Li2 Li5 P1 Si1 178.3(10) . . . . ? Li1 Li5 P1 Si1 -108.5(7) . . . . ? P2 Li5 P1 Li4 -72.8(10) . . . . ? P5 Li5 P1 Li4 36.0(12) . . . . ? Li2 Li5 P1 Li4 -22.2(16) . . . . ? Li1 Li5 P1 Li4 51.0(9) . . . . ? P2 Li5 P1 Li1 -123.8(9) . . . . ? P5 Li5 P1 Li1 -15.0(6) . . . . ? Li2 Li5 P1 Li1 -73.2(13) . . . . ? P3 Li4 P1 P11 -5.6(5) . . . . ? P4 Li4 P1 P11 -116.6(8) . . . . ? Li3 Li4 P1 P11 -57.2(11) . . . . ? Li1 Li4 P1 P11 -133.6(5) . . . . ? P3 Li4 P1 Si1 -122.1(5) . . . . ? P4 Li4 P1 Si1 126.9(6) . . . . ? Li3 Li4 P1 Si1 -173.7(9) . . . . ? Li1 Li4 P1 Si1 109.9(6) . . . . ? P3 Li4 P1 Li5 75.6(10) . . . . ? P4 Li4 P1 Li5 -35.5(12) . . . . ? Li3 Li4 P1 Li5 23.9(15) . . . . ? Li1 Li4 P1 Li5 -52.4(9) . . . . ? P3 Li4 P1 Li1 128.0(8) . . . . ? P4 Li4 P1 Li1 17.0(7) . . . . ? Li3 Li4 P1 Li1 76.4(11) . . . . ? P5 Li1 P1 P11 -52.3(9) . . . . ? P4 Li1 P1 P11 44.0(9) . . . . ? Li4 Li1 P1 P11 61.6(7) . . . . ? Li5 Li1 P1 P11 -68.4(8) . . . . ? P5 Li1 P1 Si1 139.2(5) . . . . ? P4 Li1 P1 Si1 -124.4(6) . . . . ? Li4 Li1 P1 Si1 -106.8(6) . . . . ? Li5 Li1 P1 Si1 123.2(7) . . . . ? P5 Li1 P1 Li5 16.1(7) . . . . ? P4 Li1 P1 Li5 112.4(10) . . . . ? Li4 Li1 P1 Li5 130.0(9) . . . . ? P5 Li1 P1 Li4 -114.0(9) . . . . ? P4 Li1 P1 Li4 -17.6(7) . . . . ? Li5 Li1 P1 Li4 -130.0(9) . . . . ? P1 Li5 P2 Si2 -122.4(5) . . . . ? P5 Li5 P2 Si2 127.6(7) . . . . ? Li2 Li5 P2 Si2 109.5(9) . . . . ? Li1 Li5 P2 Si2 -176.6(7) . . . . ? P1 Li5 P2 P11 -6.7(5) . . . . ? P5 Li5 P2 P11 -116.6(8) . . . . ? Li2 Li5 P2 P11 -134.7(9) . . . . ? Li1 Li5 P2 P11 -60.8(9) . . . . ? P1 Li5 P2 Li6 72.2(9) . . . . ? P5 Li5 P2 Li6 -37.8(12) . . . . ? Li2 Li5 P2 Li6 -55.9(11) . . . . ? Li1 Li5 P2 Li6 18.0(13) . . . . ? P1 Li5 P2 Li2 128.1(11) . . . . ? P5 Li5 P2 Li2 18.1(10) . . . . ? Li1 Li5 P2 Li2 73.9(12) . . . . ? P3 Li6 P2 Si2 126.6(4) . . . . ? P6 Li6 P2 Si2 -124.8(5) . . . . ? Li3 Li6 P2 Si2 178.6(7) . . . . ? Li2 Li6 P2 Si2 -110.2(9) . . . . ? P3 Li6 P2 P11 8.9(5) . . . . ? P6 Li6 P2 P11 117.6(6) . . . . ? Li3 Li6 P2 P11 60.9(9) . . . . ? Li2 Li6 P2 P11 132.2(8) . . . . ? P3 Li6 P2 Li5 -69.6(10) . . . . ? P6 Li6 P2 Li5 39.1(10) . . . . ? Li3 Li6 P2 Li5 -17.6(13) . . . . ? Li2 Li6 P2 Li5 53.7(11) . . . . ? P3 Li6 P2 Li2 -123.3(10) . . . . ? P6 Li6 P2 Li2 -14.6(9) . . . . ? Li3 Li6 P2 Li2 -71.3(12) . . . . ? P5 Li2 P2 Si2 -127.3(10) . . . . ? P6 Li2 P2 Si2 136.6(8) . . . . ? Li5 Li2 P2 Si2 -108.0(8) . . . . ? Li6 Li2 P2 Si2 121.0(6) . . . . ? P5 Li2 P2 P11 43.5(17) . . . . ? P6 Li2 P2 P11 -52.7(15) . . . . ? Li5 Li2 P2 P11 62.8(11) . . . . ? Li6 Li2 P2 P11 -68.2(9) . . . . ? P5 Li2 P2 Li5 -19.3(11) . . . . ? P6 Li2 P2 Li5 -115.5(13) . . . . ? Li6 Li2 P2 Li5 -131.0(9) . . . . ? P5 Li2 P2 Li6 111.7(13) . . . . ? P6 Li2 P2 Li6 15.6(9) . . . . ? Li5 Li2 P2 Li6 131.0(9) . . . . ? P1 Li4 P3 Si3 126.0(5) . . . . ? P4 Li4 P3 Si3 -122.5(7) . . . . ? Li3 Li4 P3 Si3 -107.7(8) . . . . ? Li1 Li4 P3 Si3 179.1(7) . . . . ? P1 Li4 P3 P11 5.5(5) . . . . ? P4 Li4 P3 P11 117.0(8) . . . . ? Li3 Li4 P3 P11 131.8(7) . . . . ? Li1 Li4 P3 P11 58.6(9) . . . . ? P1 Li4 P3 Li6 -75.4(8) . . . . ? P4 Li4 P3 Li6 36.1(12) . . . . ? Li3 Li4 P3 Li6 50.9(9) . . . . ? Li1 Li4 P3 Li6 -22.3(13) . . . . ? P1 Li4 P3 Li3 -126.3(9) . . . . ? P4 Li4 P3 Li3 -14.8(8) . . . . ? Li1 Li4 P3 Li3 -73.2(11) . . . . ? P2 Li6 P3 Si3 -126.5(5) . . . . ? P6 Li6 P3 Si3 128.7(6) . . . . ? Li3 Li6 P3 Si3 110.6(7) . . . . ? Li2 Li6 P3 Si3 -175.8(8) . . . . ? P2 Li6 P3 P11 -8.8(5) . . . . ? P6 Li6 P3 P11 -113.7(7) . . . . ? Li3 Li6 P3 P11 -131.7(7) . . . . ? Li2 Li6 P3 P11 -58.2(9) . . . . ? P2 Li6 P3 Li4 71.7(9) . . . . ? P6 Li6 P3 Li4 -33.1(10) . . . . ? Li3 Li6 P3 Li4 -51.2(10) . . . . ? Li2 Li6 P3 Li4 22.3(12) . . . . ? P2 Li6 P3 Li3 122.9(9) . . . . ? P6 Li6 P3 Li3 18.1(7) . . . . ? Li2 Li6 P3 Li3 73.5(11) . . . . ? P4 Li3 P3 Si3 137.9(7) . . . . ? P6 Li3 P3 Si3 -124.4(7) . . . . ? Li6 Li3 P3 Si3 -104.8(7) . . . . ? Li4 Li3 P3 Si3 122.5(7) . . . . ? P4 Li3 P3 P11 -50.9(11) . . . . ? P6 Li3 P3 P11 46.9(11) . . . . ? Li6 Li3 P3 P11 66.5(8) . . . . ? Li4 Li3 P3 P11 -66.2(8) . . . . ? P4 Li3 P3 Li4 15.3(8) . . . . ? P6 Li3 P3 Li4 113.1(11) . . . . ? Li6 Li3 P3 Li4 132.7(9) . . . . ? P4 Li3 P3 Li6 -117.3(11) . . . . ? P6 Li3 P3 Li6 -19.6(8) . . . . ? Li4 Li3 P3 Li6 -132.7(9) . . . . ? Si1 P1 P11 P2 -137.9(2) . . . . ? Li5 P1 P11 P2 -7.4(6) . . . . ? Li4 P1 P11 P2 108.5(5) . . . . ? Li1 P1 P11 P2 53.7(6) . . . . ? Si1 P1 P11 P3 119.5(3) . . . . ? Li5 P1 P11 P3 -110.0(6) . . . . ? Li4 P1 P11 P3 6.0(5) . . . . ? Li1 P1 P11 P3 -48.8(6) . . . . ? Si2 P2 P11 P1 121.2(3) . . . . ? Li5 P2 P11 P1 7.2(6) . . . . ? Li6 P2 P11 P1 -113.2(5) . . . . ? Li2 P2 P11 P1 -49.6(11) . . . . ? Si2 P2 P11 P3 -135.3(3) . . . . ? Li5 P2 P11 P3 110.8(6) . . . . ? Li6 P2 P11 P3 -9.7(5) . . . . ? Li2 P2 P11 P3 54.0(11) . . . . ? Si3 P3 P11 P1 -135.5(2) . . . . ? Li4 P3 P11 P1 -6.2(5) . . . . ? Li6 P3 P11 P1 112.6(5) . . . . ? Li3 P3 P11 P1 53.4(7) . . . . ? Si3 P3 P11 P2 121.8(3) . . . . ? Li4 P3 P11 P2 -108.9(5) . . . . ? Li6 P3 P11 P2 9.9(6) . . . . ? Li3 P3 P11 P2 -49.3(7) . . . . ? P5 Li1 P4 Si4 -123.0(4) . . . . ? P1 Li1 P4 Si4 128.3(5) . . . . ? Li4 Li1 P4 Si4 111.3(6) . . . . ? Li5 Li1 P4 Si4 -176.2(8) . . . . ? P5 Li1 P4 P12 -6.7(5) . . . . ? P1 Li1 P4 P12 -115.4(6) . . . . ? Li4 Li1 P4 P12 -132.4(6) . . . . ? Li5 Li1 P4 P12 -59.9(9) . . . . ? P5 Li1 P4 Li3 74.9(9) . . . . ? P1 Li1 P4 Li3 -33.7(10) . . . . ? Li4 Li1 P4 Li3 -50.8(9) . . . . ? Li5 Li1 P4 Li3 21.8(12) . . . . ? P5 Li1 P4 Li4 125.7(8) . . . . ? P1 Li1 P4 Li4 17.0(7) . . . . ? Li5 Li1 P4 Li4 72.5(10) . . . . ? P6 Li3 P4 Si4 125.3(5) . . . . ? P3 Li3 P4 Si4 -122.4(7) . . . . ? Li6 Li3 P4 Si4 178.4(7) . . . . ? Li4 Li3 P4 Si4 -107.8(7) . . . . ? P6 Li3 P4 P12 6.1(5) . . . . ? P3 Li3 P4 P12 118.4(8) . . . . ? Li6 Li3 P4 P12 59.2(10) . . . . ? Li4 Li3 P4 P12 133.0(6) . . . . ? P6 Li3 P4 Li1 -75.6(8) . . . . ? P3 Li3 P4 Li1 36.6(11) . . . . ? Li6 Li3 P4 Li1 -22.6(13) . . . . ? Li4 Li3 P4 Li1 51.3(9) . . . . ? P6 Li3 P4 Li4 -126.9(9) . . . . ? P3 Li3 P4 Li4 -14.7(8) . . . . ? Li6 Li3 P4 Li4 -73.9(11) . . . . ? P3 Li4 P4 Si4 137.4(6) . . . . ? P1 Li4 P4 Si4 -123.8(6) . . . . ? Li3 Li4 P4 Si4 122.1(7) . . . . ? Li1 Li4 P4 Si4 -105.7(6) . . . . ? P3 Li4 P4 P12 -50.2(11) . . . . ? P1 Li4 P4 P12 48.7(11) . . . . ? Li3 Li4 P4 P12 -65.5(8) . . . . ? Li1 Li4 P4 P12 66.7(7) . . . . ? P3 Li4 P4 Li1 -116.9(10) . . . . ? P1 Li4 P4 Li1 -18.1(7) . . . . ? Li3 Li4 P4 Li1 -132.2(8) . . . . ? P3 Li4 P4 Li3 15.3(8) . . . . ? P1 Li4 P4 Li3 114.2(10) . . . . ? Li1 Li4 P4 Li3 132.2(8) . . . . ? P4 Li1 P5 Si5 127.8(5) . . . . ? P1 Li1 P5 Si5 -122.5(6) . . . . ? Li4 Li1 P5 Si5 179.2(6) . . . . ? Li5 Li1 P5 Si5 -107.8(7) . . . . ? P4 Li1 P5 P12 6.8(5) . . . . ? P1 Li1 P5 P12 116.6(6) . . . . ? Li4 Li1 P5 P12 58.2(9) . . . . ? Li5 Li1 P5 P12 131.3(7) . . . . ? P4 Li1 P5 Li2 -73.5(11) . . . . ? P1 Li1 P5 Li2 36.3(12) . . . . ? Li4 Li1 P5 Li2 -22.1(13) . . . . ? Li5 Li1 P5 Li2 51.0(12) . . . . ? P4 Li1 P5 Li5 -124.5(9) . . . . ? P1 Li1 P5 Li5 -14.7(6) . . . . ? Li4 Li1 P5 Li5 -73.1(10) . . . . ? P6 Li2 P5 Si5 -124.4(7) . . . . ? P2 Li2 P5 Si5 128.5(10) . . . . ? Li5 Li2 P5 Si5 110.1(7) . . . . ? Li6 Li2 P5 Si5 -174.9(9) . . . . ? P6 Li2 P5 P12 -7.7(7) . . . . ? P2 Li2 P5 P12 -114.8(12) . . . . ? Li5 Li2 P5 P12 -133.2(8) . . . . ? Li6 Li2 P5 P12 -58.3(11) . . . . ? P6 Li2 P5 Li1 73.9(10) . . . . ? P2 Li2 P5 Li1 -33.2(16) . . . . ? Li5 Li2 P5 Li1 -51.6(11) . . . . ? Li6 Li2 P5 Li1 23.4(16) . . . . ? P6 Li2 P5 Li5 125.5(12) . . . . ? P2 Li2 P5 Li5 18.4(10) . . . . ? Li6 Li2 P5 Li5 75.0(13) . . . . ? P1 Li5 P5 Si5 138.6(7) . . . . ? P2 Li5 P5 Si5 -124.6(7) . . . . ? Li2 Li5 P5 Si5 -105.7(10) . . . . ? Li1 Li5 P5 Si5 122.3(6) . . . . ? P1 Li5 P5 P12 -51.9(11) . . . . ? P2 Li5 P5 P12 44.9(11) . . . . ? Li2 Li5 P5 P12 63.7(11) . . . . ? Li1 Li5 P5 P12 -68.2(8) . . . . ? P1 Li5 P5 Li1 16.3(7) . . . . ? P2 Li5 P5 Li1 113.1(11) . . . . ? Li2 Li5 P5 Li1 131.9(12) . . . . ? P1 Li5 P5 Li2 -115.6(13) . . . . ? P2 Li5 P5 Li2 -18.8(11) . . . . ? Li1 Li5 P5 Li2 -131.9(12) . . . . ? P4 Li3 P6 Si6 -124.4(5) . . . . ? P3 Li3 P6 Si6 125.1(7) . . . . ? Li6 Li3 P6 Si6 106.7(6) . . . . ? Li4 Li3 P6 Si6 -175.7(8) . . . . ? P4 Li3 P6 P12 -6.1(5) . . . . ? P3 Li3 P6 P12 -116.6(8) . . . . ? Li6 Li3 P6 P12 -135.0(6) . . . . ? Li4 Li3 P6 P12 -57.5(10) . . . . ? P4 Li3 P6 Li2 73.5(11) . . . . ? P3 Li3 P6 Li2 -37.0(14) . . . . ? Li6 Li3 P6 Li2 -55.4(11) . . . . ? Li4 Li3 P6 Li2 22.2(15) . . . . ? P4 Li3 P6 Li6 128.9(9) . . . . ? P3 Li3 P6 Li6 18.4(7) . . . . ? Li4 Li3 P6 Li6 77.6(11) . . . . ? P5 Li2 P6 Si6 126.8(6) . . . . ? P2 Li2 P6 Si6 -122.9(8) . . . . ? Li5 Li2 P6 Si6 179.5(10) . . . . ? Li6 Li2 P6 Si6 -108.1(8) . . . . ? P5 Li2 P6 P12 7.7(7) . . . . ? P2 Li2 P6 P12 117.9(10) . . . . ? Li5 Li2 P6 P12 60.4(15) . . . . ? Li6 Li2 P6 P12 132.7(6) . . . . ? P5 Li2 P6 Li3 -72.8(11) . . . . ? P2 Li2 P6 Li3 37.4(15) . . . . ? Li5 Li2 P6 Li3 -20.1(19) . . . . ? Li6 Li2 P6 Li3 52.2(10) . . . . ? P5 Li2 P6 Li6 -125.0(10) . . . . ? P2 Li2 P6 Li6 -14.8(9) . . . . ? Li5 Li2 P6 Li6 -72.3(15) . . . . ? P3 Li6 P6 Si6 -128.5(6) . . . . ? P2 Li6 P6 Si6 136.8(5) . . . . ? Li3 Li6 P6 Si6 -109.8(7) . . . . ? Li2 Li6 P6 Si6 121.7(8) . . . . ? P3 Li6 P6 P12 43.4(10) . . . . ? P2 Li6 P6 P12 -51.3(9) . . . . ? Li3 Li6 P6 P12 62.1(8) . . . . ? Li2 Li6 P6 P12 -66.4(9) . . . . ? P3 Li6 P6 Li3 -18.7(7) . . . . ? P2 Li6 P6 Li3 -113.4(9) . . . . ? Li2 Li6 P6 Li3 -128.5(10) . . . . ? P3 Li6 P6 Li2 109.8(10) . . . . ? P2 Li6 P6 Li2 15.1(9) . . . . ? Li3 Li6 P6 Li2 128.5(10) . . . . ? Si5 P5 P12 P6 121.0(2) . . . . ? Li1 P5 P12 P6 -109.3(5) . . . . ? Li2 P5 P12 P6 8.7(8) . . . . ? Li5 P5 P12 P6 -48.4(7) . . . . ? Si5 P5 P12 P4 -137.1(2) . . . . ? Li1 P5 P12 P4 -7.3(5) . . . . ? Li2 P5 P12 P4 110.6(8) . . . . ? Li5 P5 P12 P4 53.5(7) . . . . ? Si6 P6 P12 P5 -135.2(2) . . . . ? Li3 P6 P12 P5 107.4(5) . . . . ? Li2 P6 P12 P5 -8.6(7) . . . . ? Li6 P6 P12 P5 53.1(7) . . . . ? Si6 P6 P12 P4 124.0(2) . . . . ? Li3 P6 P12 P4 6.7(5) . . . . ? Li2 P6 P12 P4 -109.4(7) . . . . ? Li6 P6 P12 P4 -47.7(7) . . . . ? Si4 P4 P12 P5 120.0(3) . . . . ? Li1 P4 P12 P5 7.3(5) . . . . ? Li3 P4 P12 P5 -110.6(6) . . . . ? Li4 P4 P12 P5 -52.4(7) . . . . ? Si4 P4 P12 P6 -136.1(2) . . . . ? Li1 P4 P12 P6 111.1(5) . . . . ? Li3 P4 P12 P6 -6.8(6) . . . . ? Li4 P4 P12 P6 51.4(7) . . . . ? P11 P1 Si1 C11 27.8(6) . . . . ? Li5 P1 Si1 C11 -78.6(10) . . . . ? Li4 P1 Si1 C11 121.8(8) . . . . ? Li1 P1 Si1 C11 -162.9(7) . . . . ? P11 P1 Si1 C12 147.9(5) . . . . ? Li5 P1 Si1 C12 41.6(10) . . . . ? Li4 P1 Si1 C12 -118.0(8) . . . . ? Li1 P1 Si1 C12 -42.7(7) . . . . ? P11 P1 Si1 C13 -93.5(7) . . . . ? Li5 P1 Si1 C13 160.1(10) . . . . ? Li4 P1 Si1 C13 0.5(9) . . . . ? Li1 P1 Si1 C13 75.9(9) . . . . ? P11 P2 Si2 C23 -91.8(6) . . . . ? Li5 P2 Si2 C23 2.7(9) . . . . ? Li6 P2 Si2 C23 167.2(9) . . . . ? Li2 P2 Si2 C23 80.0(11) . . . . ? P11 P2 Si2 C21 32.6(8) . . . . ? Li5 P2 Si2 C21 127.1(10) . . . . ? Li6 P2 Si2 C21 -68.4(10) . . . . ? Li2 P2 Si2 C21 -155.6(12) . . . . ? P11 P2 Si2 C22 152.0(6) . . . . ? Li5 P2 Si2 C22 -113.5(9) . . . . ? Li6 P2 Si2 C22 51.0(9) . . . . ? Li2 P2 Si2 C22 -36.2(11) . . . . ? P11 P3 Si3 C32 144.8(6) . . . . ? Li4 P3 Si3 C32 40.1(9) . . . . ? Li6 P3 Si3 C32 -119.6(7) . . . . ? Li3 P3 Si3 C32 -43.2(8) . . . . ? P11 P3 Si3 C31 -96.2(7) . . . . ? Li4 P3 Si3 C31 159.1(9) . . . . ? Li6 P3 Si3 C31 -0.6(8) . . . . ? Li3 P3 Si3 C31 75.8(9) . . . . ? P11 P3 Si3 C33 25.9(6) . . . . ? Li4 P3 Si3 C33 -78.7(9) . . . . ? Li6 P3 Si3 C33 121.5(8) . . . . ? Li3 P3 Si3 C33 -162.1(8) . . . . ? P12 P4 Si4 C41 31.8(6) . . . . ? Li1 P4 Si4 C41 127.5(8) . . . . ? Li3 P4 Si4 C41 -72.6(9) . . . . ? Li4 P4 Si4 C41 -154.9(9) . . . . ? P12 P4 Si4 C43 -92.7(6) . . . . ? Li1 P4 Si4 C43 3.1(8) . . . . ? Li3 P4 Si4 C43 162.9(9) . . . . ? Li4 P4 Si4 C43 80.6(9) . . . . ? P12 P4 Si4 C42 150.6(4) . . . . ? Li1 P4 Si4 C42 -113.7(7) . . . . ? Li3 P4 Si4 C42 46.1(8) . . . . ? Li4 P4 Si4 C42 -36.2(8) . . . . ? P12 P5 Si5 C51 24.1(6) . . . . ? Li1 P5 Si5 C51 -82.1(8) . . . . ? Li2 P5 Si5 C51 118.5(10) . . . . ? Li5 P5 Si5 C51 -165.4(8) . . . . ? P12 P5 Si5 C53 -98.8(6) . . . . ? Li1 P5 Si5 C53 155.0(8) . . . . ? Li2 P5 Si5 C53 -4.5(10) . . . . ? Li5 P5 Si5 C53 71.7(8) . . . . ? P12 P5 Si5 C52 142.1(6) . . . . ? Li1 P5 Si5 C52 35.9(9) . . . . ? Li2 P5 Si5 C52 -123.6(10) . . . . ? Li5 P5 Si5 C52 -47.4(8) . . . . ? P12 P6 Si6 C62 147.8(6) . . . . ? Li3 P6 Si6 C62 -114.0(9) . . . . ? Li2 P6 Si6 C62 46.0(12) . . . . ? Li6 P6 Si6 C62 -39.4(8) . . . . ? P12 P6 Si6 C63 -91.2(7) . . . . ? Li3 P6 Si6 C63 6.9(10) . . . . ? Li2 P6 Si6 C63 166.9(13) . . . . ? Li6 P6 Si6 C63 81.5(9) . . . . ? P12 P6 Si6 C61 28.4(6) . . . . ? Li3 P6 Si6 C61 126.5(9) . . . . ? Li2 P6 Si6 C61 -73.5(12) . . . . ? Li6 P6 Si6 C61 -158.9(8) . . . . ? C12 Si1 C11 C113 48.3(14) . . . . ? C13 Si1 C11 C113 -76.6(14) . . . . ? P1 Si1 C11 C113 162.8(11) . . . . ? C12 Si1 C11 C111 166.7(11) . . . . ? C13 Si1 C11 C111 41.8(13) . . . . ? P1 Si1 C11 C111 -78.9(11) . . . . ? C12 Si1 C11 C112 -73.2(12) . . . . ? C13 Si1 C11 C112 162.0(12) . . . . ? P1 Si1 C11 C112 41.3(13) . . . . ? C11 Si1 C12 C121 45.1(12) . . . . ? C13 Si1 C12 C121 168.6(10) . . . . ? P1 Si1 C12 C121 -75.3(10) . . . . ? C11 Si1 C12 C123 161.4(11) . . . . ? C13 Si1 C12 C123 -75.0(12) . . . . ? P1 Si1 C12 C123 41.1(11) . . . . ? C11 Si1 C12 C122 -76.1(13) . . . . ? C13 Si1 C12 C122 47.5(13) . . . . ? P1 Si1 C12 C122 163.5(11) . . . . ? C11 Si1 C13 C131 -75.3(13) . . . . ? C12 Si1 C13 C131 159.9(12) . . . . ? P1 Si1 C13 C131 47.6(14) . . . . ? C11 Si1 C13 C132 49.6(15) . . . . ? C12 Si1 C13 C132 -75.2(15) . . . . ? P1 Si1 C13 C132 172.5(12) . . . . ? C11 Si1 C13 C133 164.5(11) . . . . ? C12 Si1 C13 C133 39.6(13) . . . . ? P1 Si1 C13 C133 -72.6(12) . . . . ? C23 Si2 C21 C211 -78.3(16) . . . . ? C22 Si2 C21 C211 44.3(17) . . . . ? P2 Si2 C21 C211 158.1(13) . . . . ? C23 Si2 C21 C212 163.6(12) . . . . ? C22 Si2 C21 C212 -73.8(14) . . . . ? P2 Si2 C21 C212 40.0(15) . . . . ? C23 Si2 C21 C213 43.2(12) . . . . ? C22 Si2 C21 C213 165.8(10) . . . . ? P2 Si2 C21 C213 -80.4(11) . . . . ? C23 Si2 C22 C223 -78.6(15) . . . . ? C21 Si2 C22 C223 157.8(15) . . . . ? P2 Si2 C22 C223 38.0(15) . . . . ? C23 Si2 C22 C221 45.2(13) . . . . ? C21 Si2 C22 C221 -78.4(14) . . . . ? P2 Si2 C22 C221 161.8(11) . . . . ? C23 Si2 C22 C222 164.5(11) . . . . ? C21 Si2 C22 C222 40.9(13) . . . . ? P2 Si2 C22 C222 -79.0(11) . . . . ? C21 Si2 C23 C231 165.7(11) . . . . ? C22 Si2 C23 C231 42.0(13) . . . . ? P2 Si2 C23 C231 -69.5(12) . . . . ? C21 Si2 C23 C233 -75.0(13) . . . . ? C22 Si2 C23 C233 161.3(11) . . . . ? P2 Si2 C23 C233 49.8(12) . . . . ? C21 Si2 C23 C232 44.1(15) . . . . ? C22 Si2 C23 C232 -79.6(14) . . . . ? P2 Si2 C23 C232 168.9(11) . . . . ? C32 Si3 C31 C312 -71.3(17) . . . . ? C33 Si3 C31 C312 50.3(18) . . . . ? P3 Si3 C31 C312 175.1(14) . . . . ? C32 Si3 C31 C313 49.5(15) . . . . ? C33 Si3 C31 C313 171.1(13) . . . . ? P3 Si3 C31 C313 -64.1(14) . . . . ? C32 Si3 C31 C311 161.0(10) . . . . ? C33 Si3 C31 C311 -77.4(12) . . . . ? P3 Si3 C31 C311 47.4(11) . . . . ? C31 Si3 C32 C322 166.3(12) . . . . ? C33 Si3 C32 C322 45.8(14) . . . . ? P3 Si3 C32 C322 -74.9(12) . . . . ? C31 Si3 C32 C323 -72.8(14) . . . . ? C33 Si3 C32 C323 166.7(13) . . . . ? P3 Si3 C32 C323 46.0(13) . . . . ? C31 Si3 C32 C321 43.8(16) . . . . ? C33 Si3 C32 C321 -76.7(16) . . . . ? P3 Si3 C32 C321 162.6(13) . . . . ? C32 Si3 C33 C332 46.4(16) . . . . ? C31 Si3 C33 C332 -75.8(15) . . . . ? P3 Si3 C33 C332 160.6(12) . . . . ? C32 Si3 C33 C333 169.1(15) . . . . ? C31 Si3 C33 C333 46.9(17) . . . . ? P3 Si3 C33 C333 -76.7(16) . . . . ? C32 Si3 C33 C331 -71.1(13) . . . . ? C31 Si3 C33 C331 166.7(12) . . . . ? P3 Si3 C33 C331 43.1(12) . . . . ? C43 Si4 C41 C411 164.1(11) . . . . ? C42 Si4 C41 C411 -72.1(13) . . . . ? P4 Si4 C41 C411 40.3(13) . . . . ? C43 Si4 C41 C413 -76.4(14) . . . . ? C42 Si4 C41 C413 47.5(14) . . . . ? P4 Si4 C41 C413 159.9(11) . . . . ? C43 Si4 C41 C412 43.5(14) . . . . ? C42 Si4 C41 C412 167.4(11) . . . . ? P4 Si4 C41 C412 -80.2(12) . . . . ? C41 Si4 C42 C423 159.8(12) . . . . ? C43 Si4 C42 C423 -75.2(13) . . . . ? P4 Si4 C42 C423 42.1(12) . . . . ? C41 Si4 C42 C422 38.2(13) . . . . ? C43 Si4 C42 C422 163.2(11) . . . . ? P4 Si4 C42 C422 -79.5(11) . . . . ? C41 Si4 C42 C421 -79.9(12) . . . . ? C43 Si4 C42 C421 45.1(12) . . . . ? P4 Si4 C42 C421 162.4(10) . . . . ? C41 Si4 C43 C431 169.2(12) . . . . ? C42 Si4 C43 C431 44.3(14) . . . . ? P4 Si4 C43 C431 -67.2(13) . . . . ? C41 Si4 C43 C432 48.6(14) . . . . ? C42 Si4 C43 C432 -76.3(13) . . . . ? P4 Si4 C43 C432 172.2(11) . . . . ? C41 Si4 C43 C433 -72.5(13) . . . . ? C42 Si4 C43 C433 162.6(11) . . . . ? P4 Si4 C43 C433 51.1(13) . . . . ? C53 Si5 C51 C513 -77.8(14) . . . . ? C52 Si5 C51 C513 44.7(14) . . . . ? P5 Si5 C51 C513 159.5(10) . . . . ? C53 Si5 C51 C512 158.6(13) . . . . ? C52 Si5 C51 C512 -78.9(14) . . . . ? P5 Si5 C51 C512 35.9(14) . . . . ? C53 Si5 C51 C511 48.6(16) . . . . ? C52 Si5 C51 C511 171.1(13) . . . . ? P5 Si5 C51 C511 -74.1(14) . . . . ? C51 Si5 C52 C523 -74.9(16) . . . . ? C53 Si5 C52 C523 46.0(17) . . . . ? P5 Si5 C52 C523 162.9(13) . . . . ? C51 Si5 C52 C521 50.2(14) . . . . ? C53 Si5 C52 C521 171.0(12) . . . . ? P5 Si5 C52 C521 -72.1(13) . . . . ? C51 Si5 C52 C522 166.2(12) . . . . ? C53 Si5 C52 C522 -73.0(13) . . . . ? P5 Si5 C52 C522 43.9(12) . . . . ? C51 Si5 C53 C531 166.7(14) . . . . ? C52 Si5 C53 C531 46.2(17) . . . . ? P5 Si5 C53 C531 -67.1(15) . . . . ? C51 Si5 C53 C533 47.0(17) . . . . ? C52 Si5 C53 C533 -73.4(15) . . . . ? P5 Si5 C53 C533 173.3(13) . . . . ? C51 Si5 C53 C532 -73.3(14) . . . . ? C52 Si5 C53 C532 166.3(11) . . . . ? P5 Si5 C53 C532 53.0(12) . . . . ? C62 Si6 C61 C612 -74.5(14) . . . . ? C63 Si6 C61 C612 161.8(13) . . . . ? P6 Si6 C61 C612 40.0(14) . . . . ? C62 Si6 C61 C613 168.0(13) . . . . ? C63 Si6 C61 C613 44.3(15) . . . . ? P6 Si6 C61 C613 -77.5(14) . . . . ? C62 Si6 C61 C611 46.6(17) . . . . ? C63 Si6 C61 C611 -77.2(16) . . . . ? P6 Si6 C61 C611 161.1(14) . . . . ? C63 Si6 C62 C621 41.7(17) . . . . ? C61 Si6 C62 C621 -79.4(17) . . . . ? P6 Si6 C62 C621 161.9(14) . . . . ? C63 Si6 C62 C622 165.9(11) . . . . ? C61 Si6 C62 C622 44.9(13) . . . . ? P6 Si6 C62 C622 -73.8(11) . . . . ? C63 Si6 C62 C623 -77.4(15) . . . . ? C61 Si6 C62 C623 161.6(13) . . . . ? P6 Si6 C62 C623 42.9(14) . . . . ? C62 Si6 C63 C631 -70.0(18) . . . . ? C61 Si6 C63 C631 53.2(18) . . . . ? P6 Si6 C63 C631 174.4(15) . . . . ? C62 Si6 C63 C633 162.8(13) . . . . ? C61 Si6 C63 C633 -74.0(15) . . . . ? P6 Si6 C63 C633 47.2(16) . . . . ? C62 Si6 C63 C632 43.5(14) . . . . ? C61 Si6 C63 C632 166.7(12) . . . . ? P6 Si6 C63 C632 -72.0(13) . . . . ? C6 C1 C2 C3 1(5) . . . . ? C1 C2 C3 C4 -1(5) . . . . ? C2 C3 C4 C5 2(5) . . . . ? C3 C4 C5 C6 -1(5) . . . . ? C2 C1 C6 C5 0(5) . . . . ? C4 C5 C6 C1 0(4) . . . . ? C9 C7 C8 C9 0(6) 3_657 . . . ? C7 C8 C9 C7 0(6) . . . 3_657 ? _diffrn_measured_fraction_theta_max 0.908 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_full 0.908 _refine_diff_density_max 0.689 _refine_diff_density_min -0.335 _refine_diff_density_rms 0.078 #===END data_wa187 _database_code_CSD 202252 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C72 H162 Li6 P8 Si6' _chemical_formula_weight 1485.96 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' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 Trigonal _symmetry_space_group_name_H-M P-31c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 14.2685(10) _cell_length_b 14.2685(10) _cell_length_c 26.965(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 4754.3(6) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 6043 _cell_measurement_theta_min 2.6 _cell_measurement_theta_max 25.1 _exptl_crystal_description plate _exptl_crystal_colour 'light yellow' _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.038 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1632 _exptl_absorpt_coefficient_mu 0.256 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9435 _exptl_absorpt_correction_T_max 0.9873 _exptl_absorpt_process_details 'MULABS (Spek, 1990; Blessing, 1995)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number . _diffrn_standards_interval_count ? _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 14364 _diffrn_reflns_av_R_equivalents 0.0971 _diffrn_reflns_av_sigmaI/netI 0.0930 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 25.34 _reflns_number_total 2835 _reflns_number_gt 1583 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990) ' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997) ' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2835 _refine_ls_number_parameters 139 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1021 _refine_ls_R_factor_gt 0.0528 _refine_ls_wR_factor_ref 0.1255 _refine_ls_wR_factor_gt 0.1119 _refine_ls_goodness_of_fit_ref 0.859 _refine_ls_restrained_S_all 0.859 _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 Li1 Li 0.1649(5) 0.5000(5) 0.2779(2) 0.0481(14) Uani 1 1 d . . . P1 P 0.32998(8) 0.52243(7) 0.31695(4) 0.0427(2) Uani 1 1 d . . . P2 P 0.3333 0.6667 0.35533(7) 0.0447(4) Uani 1 3 d S . . Si1 Si 0.34554(7) 0.40120(7) 0.36570(4) 0.0424(3) Uani 1 1 d . . . C1 C 0.2902(3) 0.3958(4) 0.43240(17) 0.0618(12) Uani 1 1 d . . . C2 C 0.4965(3) 0.4356(3) 0.36868(17) 0.0563(11) Uani 1 1 d . . . C3 C 0.2600(3) 0.2657(3) 0.33003(18) 0.0590(11) Uani 1 1 d . . . C11 C 0.3688(4) 0.4920(4) 0.46312(19) 0.0787(14) Uani 1 1 d . . . H11A H 0.4373 0.4922 0.4661 0.118 Uiso 1 1 calc R . . H11B H 0.3383 0.4872 0.4962 0.118 Uiso 1 1 calc R . . H11C H 0.3816 0.5589 0.4470 0.118 Uiso 1 1 calc R . . C12 C 0.1858(3) 0.4023(4) 0.43003(18) 0.0726(14) Uani 1 1 d . . . H12A H 0.1314 0.3417 0.4104 0.109 Uiso 1 1 calc R . . H12B H 0.2014 0.4707 0.4145 0.109 Uiso 1 1 calc R . . H12C H 0.1582 0.3986 0.4637 0.109 Uiso 1 1 calc R . . C13 C 0.2631(5) 0.2902(4) 0.4608(2) 0.0909(17) Uani 1 1 d . . . H13A H 0.2122 0.2273 0.4412 0.136 Uiso 1 1 calc R . . H13B H 0.2305 0.2892 0.4929 0.136 Uiso 1 1 calc R . . H13C H 0.3297 0.2875 0.4661 0.136 Uiso 1 1 calc R . . C21 C 0.5352(4) 0.4200(4) 0.3175(2) 0.0801(15) Uani 1 1 d . . . H21A H 0.4908 0.3443 0.3071 0.120 Uiso 1 1 calc R . . H21B H 0.6112 0.4385 0.3197 0.120 Uiso 1 1 calc R . . H21C H 0.5283 0.4671 0.2931 0.120 Uiso 1 1 calc R . . C22 C 0.5715(3) 0.5564(3) 0.3808(2) 0.0695(13) Uani 1 1 d . . . H22A H 0.5608 0.6008 0.3563 0.104 Uiso 1 1 calc R . . H22B H 0.6470 0.5733 0.3800 0.104 Uiso 1 1 calc R . . H22C H 0.5543 0.5718 0.4140 0.104 Uiso 1 1 calc R . . C23 C 0.5166(3) 0.3689(4) 0.4074(2) 0.0729(14) Uani 1 1 d . . . H23A H 0.4705 0.2916 0.4002 0.109 Uiso 1 1 calc R . . H23B H 0.4995 0.3845 0.4405 0.109 Uiso 1 1 calc R . . H23C H 0.5928 0.3878 0.4063 0.109 Uiso 1 1 calc R . . C31 C 0.2851(4) 0.1768(3) 0.3462(2) 0.0806(16) Uani 1 1 d . . . H31A H 0.2747 0.1656 0.3821 0.121 Uiso 1 1 calc R . . H31B H 0.3603 0.1992 0.3378 0.121 Uiso 1 1 calc R . . H31C H 0.2364 0.1091 0.3289 0.121 Uiso 1 1 calc R . . C32 C 0.1381(3) 0.2205(3) 0.3379(2) 0.0804(16) Uani 1 1 d . . . H32A H 0.1215 0.2091 0.3734 0.121 Uiso 1 1 calc R . . H32B H 0.0974 0.1514 0.3203 0.121 Uiso 1 1 calc R . . H32C H 0.1178 0.2720 0.3249 0.121 Uiso 1 1 calc R . . C33 C 0.2765(4) 0.2801(3) 0.27393(19) 0.0714(13) Uani 1 1 d . . . H33A H 0.3531 0.3083 0.2661 0.107 Uiso 1 1 calc R . . H33B H 0.2543 0.3311 0.2622 0.107 Uiso 1 1 calc R . . H33C H 0.2327 0.2100 0.2575 0.107 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Li1 0.051(3) 0.046(3) 0.051(4) -0.001(3) 0.002(3) 0.028(3) P1 0.0469(5) 0.0382(5) 0.0441(6) 0.0035(4) 0.0038(5) 0.0221(4) P2 0.0421(5) 0.0421(5) 0.0497(11) 0.000 0.000 0.0211(3) Si1 0.0363(5) 0.0428(5) 0.0496(6) 0.0049(4) -0.0048(5) 0.0208(4) C1 0.062(2) 0.083(3) 0.055(3) 0.022(2) 0.007(2) 0.047(2) C2 0.042(2) 0.058(2) 0.075(3) -0.013(2) -0.0079(19) 0.0299(18) C3 0.054(2) 0.041(2) 0.077(3) 0.003(2) -0.019(2) 0.0198(17) C11 0.094(3) 0.114(4) 0.055(3) -0.007(3) -0.009(2) 0.072(3) C12 0.066(3) 0.102(4) 0.066(3) 0.038(3) 0.024(2) 0.055(3) C13 0.108(4) 0.112(4) 0.077(4) 0.045(3) 0.013(3) 0.073(4) C21 0.056(3) 0.086(3) 0.102(4) -0.028(3) 0.001(3) 0.039(2) C22 0.042(2) 0.061(3) 0.103(4) -0.021(2) -0.014(2) 0.0241(19) C23 0.058(2) 0.074(3) 0.105(4) -0.019(3) -0.031(2) 0.047(2) C31 0.083(3) 0.046(2) 0.108(4) -0.004(2) -0.036(3) 0.029(2) C32 0.052(2) 0.054(2) 0.113(4) 0.019(3) -0.025(3) 0.010(2) C33 0.078(3) 0.053(2) 0.082(4) -0.017(2) -0.031(3) 0.032(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Li1 P1 2.452(6) . ? Li1 P1 2.489(6) 3_565 ? Li1 P1 2.582(6) 5 ? Li1 Li1 2.791(12) 6_565 ? Li1 Li1 2.857(12) 5 ? P1 Si1 2.2700(12) . ? P1 P2 2.2826(12) . ? P1 Li1 2.489(6) 2_665 ? P1 Li1 2.582(6) 5 ? P2 P1 2.2826(12) 2_665 ? P2 P1 2.2826(12) 3_565 ? Si1 C3 1.948(4) . ? Si1 C1 1.950(5) . ? Si1 C2 1.958(4) . ? C1 C11 1.512(7) . ? C1 C12 1.539(5) . ? C1 C13 1.557(6) . ? C2 C23 1.534(6) . ? C2 C22 1.542(5) . ? C2 C21 1.544(6) . ? C3 C33 1.529(7) . ? C3 C32 1.537(6) . ? C3 C31 1.544(5) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Li1 P1 91.0(2) . 3_565 ? P1 Li1 P1 109.4(2) . 5 ? P1 Li1 P1 111.0(2) 3_565 5 ? P1 Li1 Li1 121.76(15) . 6_565 ? P1 Li1 Li1 58.2(2) 3_565 6_565 ? P1 Li1 Li1 55.0(2) 5 6_565 ? P1 Li1 Li1 57.6(2) . 5 ? P1 Li1 Li1 120.17(15) 3_565 5 ? P1 Li1 Li1 53.3(2) 5 5 ? Li1 Li1 Li1 94.3(3) 6_565 5 ? Si1 P1 P2 117.29(6) . . ? Si1 P1 Li1 127.11(14) . . ? P2 P1 Li1 84.15(15) . . ? Si1 P1 Li1 116.14(14) . 2_665 ? P2 P1 Li1 83.30(15) . 2_665 ? Li1 P1 Li1 113.9(3) . 2_665 ? Si1 P1 Li1 117.33(13) . 5 ? P2 P1 Li1 124.86(14) . 5 ? Li1 P1 Li1 69.1(2) . 5 ? Li1 P1 Li1 66.8(2) 2_665 5 ? P1 P2 P1 101.05(6) 2_665 3_565 ? P1 P2 P1 101.05(6) 2_665 . ? P1 P2 P1 101.05(6) 3_565 . ? C3 Si1 C1 112.1(2) . . ? C3 Si1 C2 109.52(17) . . ? C1 Si1 C2 110.19(19) . . ? C3 Si1 P1 102.65(13) . . ? C1 Si1 P1 111.84(12) . . ? C2 Si1 P1 110.34(14) . . ? C11 C1 C12 105.6(4) . . ? C11 C1 C13 108.8(4) . . ? C12 C1 C13 107.4(4) . . ? C11 C1 Si1 111.6(3) . . ? C12 C1 Si1 110.1(3) . . ? C13 C1 Si1 113.0(3) . . ? C23 C2 C22 108.0(3) . . ? C23 C2 C21 109.2(3) . . ? C22 C2 C21 104.7(4) . . ? C23 C2 Si1 113.3(3) . . ? C22 C2 Si1 110.5(3) . . ? C21 C2 Si1 110.8(3) . . ? C33 C3 C32 105.0(4) . . ? C33 C3 C31 107.8(4) . . ? C32 C3 C31 107.2(3) . . ? C33 C3 Si1 112.2(3) . . ? C32 C3 Si1 111.4(3) . . ? C31 C3 Si1 112.9(3) . . ? C1 C11 H11A 109.5 . . ? C1 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C1 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C1 C12 H12A 109.5 . . ? C1 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C1 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C1 C13 H13A 109.5 . . ? C1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C2 C21 H21A 109.5 . . ? C2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C2 C22 H22A 109.5 . . ? C2 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C2 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C2 C23 H23A 109.5 . . ? C2 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C2 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C3 C31 H31A 109.5 . . ? C3 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C3 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C3 C32 H32A 109.5 . . ? C3 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C3 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C3 C33 H33A 109.5 . . ? C3 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C3 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 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 P1 Li1 P1 Si1 125.13(13) 3_565 . . . ? P1 Li1 P1 Si1 -122.15(17) 5 . . . ? Li1 Li1 P1 Si1 177.6(3) 6_565 . . . ? Li1 Li1 P1 Si1 -109.11(18) 5 . . . ? P1 Li1 P1 P2 5.09(14) 3_565 . . . ? P1 Li1 P1 P2 117.8(2) 5 . . . ? Li1 Li1 P1 P2 57.6(4) 6_565 . . . ? Li1 Li1 P1 P2 130.85(9) 5 . . . ? P1 Li1 P1 Li1 -74.9(3) 3_565 . . 2_665 ? P1 Li1 P1 Li1 37.8(3) 5 . . 2_665 ? Li1 Li1 P1 Li1 -22.4(5) 6_565 . . 2_665 ? Li1 Li1 P1 Li1 50.86(16) 5 . . 2_665 ? P1 Li1 P1 Li1 -125.76(14) 3_565 . . 5 ? P1 Li1 P1 Li1 -13.0(3) 5 . . 5 ? Li1 Li1 P1 Li1 -73.3(4) 6_565 . . 5 ? Si1 P1 P2 P1 121.60(8) . . . 2_665 ? Li1 P1 P2 P1 -109.38(15) . . . 2_665 ? Li1 P1 P2 P1 5.59(15) 2_665 . . 2_665 ? Li1 P1 P2 P1 -49.94(18) 5 . . 2_665 ? Si1 P1 P2 P1 -134.68(7) . . . 3_565 ? Li1 P1 P2 P1 -5.66(15) . . . 3_565 ? Li1 P1 P2 P1 109.31(14) 2_665 . . 3_565 ? Li1 P1 P2 P1 53.79(18) 5 . . 3_565 ? P2 P1 Si1 C3 148.43(14) . . . . ? Li1 P1 Si1 C3 44.2(2) . . . . ? Li1 P1 Si1 C3 -115.4(2) 2_665 . . . ? Li1 P1 Si1 C3 -39.4(2) 5 . . . ? P2 P1 Si1 C1 28.10(16) . . . . ? Li1 P1 Si1 C1 -76.2(2) . . . . ? Li1 P1 Si1 C1 124.2(2) 2_665 . . . ? Li1 P1 Si1 C1 -159.7(2) 5 . . . ? P2 P1 Si1 C2 -94.94(14) . . . . ? Li1 P1 Si1 C2 160.8(2) . . . . ? Li1 P1 Si1 C2 1.2(2) 2_665 . . . ? Li1 P1 Si1 C2 77.2(2) 5 . . . ? C3 Si1 C1 C11 168.8(3) . . . . ? C2 Si1 C1 C11 46.5(3) . . . . ? P1 Si1 C1 C11 -76.6(3) . . . . ? C3 Si1 C1 C12 -74.3(3) . . . . ? C2 Si1 C1 C12 163.5(3) . . . . ? P1 Si1 C1 C12 40.3(4) . . . . ? C3 Si1 C1 C13 45.8(4) . . . . ? C2 Si1 C1 C13 -76.4(4) . . . . ? P1 Si1 C1 C13 160.5(3) . . . . ? C3 Si1 C2 C23 -77.1(3) . . . . ? C1 Si1 C2 C23 46.6(3) . . . . ? P1 Si1 C2 C23 170.6(3) . . . . ? C3 Si1 C2 C22 161.6(3) . . . . ? C1 Si1 C2 C22 -74.7(4) . . . . ? P1 Si1 C2 C22 49.3(4) . . . . ? C3 Si1 C2 C21 46.0(4) . . . . ? C1 Si1 C2 C21 169.8(3) . . . . ? P1 Si1 C2 C21 -66.3(3) . . . . ? C1 Si1 C3 C33 160.3(3) . . . . ? C2 Si1 C3 C33 -77.1(3) . . . . ? P1 Si1 C3 C33 40.2(3) . . . . ? C1 Si1 C3 C32 43.0(3) . . . . ? C2 Si1 C3 C32 165.6(3) . . . . ? P1 Si1 C3 C32 -77.2(3) . . . . ? C1 Si1 C3 C31 -77.6(4) . . . . ? C2 Si1 C3 C31 45.0(4) . . . . ? P1 Si1 C3 C31 162.2(3) . . . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 25.34 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 0.375 _refine_diff_density_min -0.528 _refine_diff_density_rms 0.048