#------------------------------------------------------------------------------ #$Date: 2012-02-25 19:47:36 +0200 (Sat, 25 Feb 2012) $ #$Revision: 34380 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/50/01/4500163.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4500163 loop_ _publ_author_name 'Yeung, Hamish H.-M.' 'Kosa, Monica' 'Parrinello, Michele' 'Forster, Paul M.' 'Cheetham, Anthony K.' _publ_section_title ; Structural Diversity and Energetics in Anhydrous Lithium Tartrates: Experimental and Computational Studies of Novel Chiral Polymorphs and Their Racemic and Meso Analogues ; _journal_issue 1 _journal_name_full 'Crystal Growth & Design' _journal_page_first 221 _journal_volume 11 _journal_year 2011 _chemical_absolute_configuration syn _chemical_formula_moiety '(Li 1+)2 (C4 H4 O6 2-)' _chemical_formula_sum 'C4 H4 Li2 O6' _chemical_formula_weight 161.95 _chemical_name_common 'Dilithium L-tartrate' _chemical_name_systematic ; ? ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary 'EDMA (van Smaalen, S. et al., 2003)' _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 5.0445(3) _cell_length_b 14.9300(12) _cell_length_c 16.1053(12) _cell_measurement_reflns_used 2396 _cell_measurement_temperature 120 _cell_measurement_theta_max 66.4615 _cell_measurement_theta_min 2.9626 _cell_volume 1212.96(15) _computing_cell_refinement 'CrysAlisPro (Oxford Diffraction Ltd., 2009)' _computing_data_collection 'CrysAlisPro (Oxford Diffraction Ltd., 2009)' _computing_data_reduction 'CrysAlisPro (Oxford Diffraction Ltd., 2009)' _computing_molecular_graphics ; 'Ortep-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg, K., 1999) & Mercury (Macrae, C.F. et al., 2006)' ; _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution "'Superflip' (Palatinus L., Chapuis G., 2007)" _diffrn_ambient_temperature 120 _diffrn_detector_area_resol_mean 10.3592 _diffrn_measured_fraction_theta_full 0.984 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_device_type 'Xcalibur, Atlas, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_source 'Enhance Ultra (Cu) X-ray Source' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.0390 _diffrn_reflns_av_sigmaI/netI 0.0522 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 4320 _diffrn_reflns_theta_full 67.51 _diffrn_reflns_theta_max 67.51 _diffrn_reflns_theta_min 4.04 _exptl_absorpt_coefficient_mu 1.450 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.88042 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET) (compiled May 29 2009,17:40:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.774 _exptl_crystal_density_method 'not measured' _exptl_crystal_description rod _exptl_crystal_F_000 656 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.3 _refine_diff_density_max 0.282 _refine_diff_density_min -0.257 _refine_diff_density_rms 0.066 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.946 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 241 _refine_ls_number_reflns 2104 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.946 _refine_ls_R_factor_all 0.0517 _refine_ls_R_factor_gt 0.0402 _refine_ls_shift/su_max 0.030 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1005 _refine_ls_wR_factor_ref 0.1049 _reflns_number_gt 1694 _reflns_number_total 2104 _reflns_threshold_expression >2\s(I) _[local]_cod_data_source_file cg101170k_si_002.cif _[local]_cod_data_source_block 2-Li2LTartrate_(P212121) _cod_database_code 4500163 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 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 O3 O 0.0226(4) 0.03328(16) 0.09152(14) 0.0167(5) Uani 1 1 d H3O H -0.118(9) 0.036(3) 0.070(2) 0.025 Uiso 1 1 d O5B O -0.2623(4) 0.07657(13) -0.25849(14) 0.0170(5) Uani 1 1 d O1B O 0.2588(4) 0.18025(14) -0.01873(14) 0.0165(5) Uani 1 1 d O6 O -0.0597(5) 0.22737(16) -0.33583(14) 0.0165(5) Uani 1 1 d H6O H 0.059(9) 0.205(3) -0.311(2) 0.025 Uiso 1 1 d O4A O 0.2044(4) -0.18005(16) 0.01002(14) 0.0187(5) Uani 1 1 d O4B O -0.1920(4) -0.11459(16) 0.02760(15) 0.0197(5) Uani 1 1 d O2 O 0.0530(4) 0.02839(16) -0.09365(14) 0.0168(5) Uani 1 1 d H2O H -0.082(8) 0.041(3) -0.068(2) 0.025 Uiso 1 1 d O8A O 0.2309(4) -0.06386(13) -0.24665(14) 0.0159(5) Uani 1 1 d O7 O -0.0772(5) 0.23111(16) -0.15191(14) 0.0173(5) Uani 1 1 d H7O H 0.070(8) 0.247(3) -0.157(2) 0.026 Uiso 1 1 d O8B O -0.1496(4) -0.12498(16) -0.29107(16) 0.0211(5) Uani 1 1 d O1A O 0.6482(4) 0.11261(17) -0.01091(14) 0.0169(5) Uani 1 1 d O5A O 0.3412(4) 0.14155(14) -0.25028(16) 0.0182(5) Uani 1 1 d C01 C 0.4014(7) 0.1111(2) -0.02112(19) 0.0149(7) Uani 1 1 d C04 C 0.0567(7) -0.1141(2) 0.02624(19) 0.0145(7) Uani 1 1 d C05 C -0.4134(6) 0.1438(2) -0.26396(19) 0.0134(7) Uani 1 1 d C02 C 0.2714(6) 0.0199(2) -0.0381(2) 0.0144(7) Uani 1 1 d H2 H 0.406(8) -0.018(2) -0.065(2) 0.017 Uiso 1 1 d C03 C 0.1904(6) -0.0241(2) 0.0446(2) 0.0138(7) Uani 1 1 d H3 H 0.351(7) -0.036(2) 0.078(2) 0.017 Uiso 1 1 d C06 C -0.2909(6) 0.2346(2) -0.2868(2) 0.0164(7) Uani 1 1 d H6 H -0.427(8) 0.268(2) -0.319(2) 0.020 Uiso 1 1 d C08 C 0.0938(6) -0.1269(2) -0.27587(19) 0.0141(7) Uani 1 1 d C07 C -0.2367(6) 0.2851(2) -0.2053(2) 0.0166(7) Uani 1 1 d H7 H -0.405(8) 0.297(2) -0.180(2) 0.020 Uiso 1 1 d Li1 Li 0.5631(11) -0.2109(4) 0.0413(3) 0.0187(12) Uani 1 1 d Li2 Li -0.1086(11) 0.2097(4) -0.0333(4) 0.0184(12) Uani 1 1 d Li3 Li -0.4203(11) -0.0375(4) -0.2888(4) 0.0197(12) Uani 1 1 d Li4 Li 0.0863(11) 0.0506(4) -0.2118(4) 0.0188(12) Uani 1 1 d 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 O3 0.0123(11) 0.0159(12) 0.0219(13) -0.0015(10) -0.0003(9) 0.0021(10) O5B 0.0137(11) 0.0117(11) 0.0257(12) 0.0006(9) -0.0023(10) 0.0007(9) O1B 0.0135(11) 0.0120(12) 0.0241(12) 0.0013(9) -0.0016(9) -0.0003(10) O6 0.0116(12) 0.0170(13) 0.0208(12) 0.0013(10) 0.0016(9) 0.0014(11) O4A 0.0172(12) 0.0124(13) 0.0264(13) 0.0001(10) -0.0028(9) 0.0021(10) O4B 0.0121(12) 0.0187(14) 0.0283(13) -0.0004(11) 0.0000(9) -0.0008(10) O2 0.0115(10) 0.0198(12) 0.0192(12) -0.0011(10) -0.0009(10) -0.0002(10) O8A 0.0129(11) 0.0123(11) 0.0225(11) 0.0000(10) 0.0012(10) -0.0006(9) O7 0.0109(11) 0.0197(14) 0.0212(12) 0.0037(10) -0.0008(9) -0.0013(11) O8B 0.0124(12) 0.0178(14) 0.0330(13) -0.0010(11) -0.0022(9) 0.0021(9) O1A 0.0113(11) 0.0153(13) 0.0240(13) 0.0016(10) -0.0006(8) 0.0002(9) O5A 0.0103(11) 0.0133(12) 0.0312(12) 0.0018(11) -0.0014(10) -0.0001(8) C01 0.0143(17) 0.0138(18) 0.0167(17) 0.0021(14) 0.0011(12) -0.0004(13) C04 0.0136(16) 0.0136(17) 0.0163(16) 0.0017(14) 0.0002(13) 0.0027(14) C05 0.0098(15) 0.0120(16) 0.0183(17) -0.0032(12) -0.0022(12) 0.0002(12) C02 0.0079(15) 0.0127(18) 0.0227(17) -0.0028(14) -0.0021(13) -0.0023(13) C03 0.0125(15) 0.0075(17) 0.0213(18) -0.0004(13) -0.0019(13) -0.0006(13) C06 0.0120(16) 0.0179(18) 0.0193(16) 0.0003(14) -0.0004(13) 0.0031(13) C08 0.0122(16) 0.0125(17) 0.0177(16) 0.0027(12) 0.0012(11) 0.0005(13) C07 0.0102(16) 0.0191(18) 0.0205(16) 0.0016(14) 0.0003(13) 0.0019(14) Li1 0.014(3) 0.018(3) 0.024(3) -0.006(2) -0.001(2) -0.001(3) Li2 0.016(3) 0.018(3) 0.022(3) -0.003(2) -0.002(2) 0.000(2) Li3 0.010(3) 0.019(3) 0.030(3) 0.003(2) 0.000(2) 0.003(2) Li4 0.017(3) 0.010(3) 0.029(3) -0.004(2) -0.005(2) 0.002(2) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C03 O3 Li3 133.3(3) . 2_455 C03 O3 H3O 109(3) . . Li3 O3 H3O 101(3) 2_455 . C05 O5B Li3 115.5(3) . . C05 O5B Li4 136.8(3) . . Li3 O5B Li4 107.0(2) . . C01 O1B Li2 137.4(3) . . C01 O1B Li2 120.3(3) . 3 Li2 O1B Li2 100.9(2) . 3 C06 O6 Li1 123.8(3) . 2_554 C06 O6 H6O 112(3) . . Li1 O6 H6O 117(3) 2_554 . C04 O4A Li1 133.2(3) . . C04 O4A Li1 121.4(3) . 3_445 Li1 O4A Li1 104.6(2) . 3_445 C04 O4B Li1 130.8(3) . 1_455 C02 O2 Li4 124.4(3) . . C02 O2 H2O 110(3) . . Li4 O2 H2O 122(3) . . C08 O8A Li3 121.5(3) . 1_655 C08 O8A Li4 124.0(2) . . Li3 O8A Li4 105.4(3) 1_655 . C07 O7 Li2 129.7(3) . . C07 O7 H7O 107(3) . . Li2 O7 H7O 103(3) . . C08 O8B Li3 136.1(3) . . C01 O1A Li2 128.2(3) . 1_655 C05 O5A Li4 135.7(3) 1_655 . O1A C01 O1B 123.2(3) . . O1A C01 C02 117.5(3) . . O1B C01 C02 119.2(3) . . O4B C04 O4A 126.1(3) . . O4B C04 C03 116.2(3) . . O4A C04 C03 117.7(3) . . O5A C05 O5B 124.1(3) 1_455 . O5A C05 C06 117.5(3) 1_455 . O5B C05 C06 118.4(3) . . O5A C05 Li3 89.2(2) 1_455 . O5B C05 Li3 39.83(18) . . C06 C05 Li3 147.5(2) . . O2 C02 C01 111.3(3) . . O2 C02 C03 112.1(2) . . C01 C02 C03 109.7(2) . . O2 C02 H2 108(2) . . C01 C02 H2 107(2) . . C03 C02 H2 108(2) . . O3 C03 C04 111.7(2) . . O3 C03 C02 111.2(2) . . C04 C03 C02 108.9(2) . . O3 C03 H3 108(2) . . C04 C03 H3 108(2) . . C02 C03 H3 109(2) . . O6 C06 C05 113.6(3) . . O6 C06 C07 111.6(3) . . C05 C06 C07 107.4(3) . . O6 C06 H6 108(2) . . C05 C06 H6 107(2) . . C07 C06 H6 109(2) . . O8B C08 O8A 126.5(3) . . O8B C08 C07 116.3(3) . 4_544 O8A C08 C07 117.2(3) . 4_544 O7 C07 C08 109.8(3) . 4_554 O7 C07 C06 109.7(3) . . C08 C07 C06 109.6(3) 4_554 . O7 C07 H7 111(2) . . C08 C07 H7 110(2) 4_554 . C06 C07 H7 107(2) . . O4B Li1 O4A 113.3(3) 1_655 . O4B Li1 O4A 110.0(3) 1_655 3_545 O4A Li1 O4A 115.4(3) . 3_545 O4B Li1 O6 102.3(3) 1_655 2 O4A Li1 O6 106.3(3) . 2 O4A Li1 O6 108.6(3) 3_545 2 O4B Li1 Li1 139.9(4) 1_655 3_445 O4A Li1 Li1 37.99(9) . 3_445 O4A Li1 Li1 78.5(3) 3_545 3_445 O6 Li1 Li1 112.0(3) 2 3_445 O4B Li1 Li1 72.87(17) 1_655 3_545 O4A Li1 Li1 138.0(3) . 3_545 O4A Li1 Li1 37.4(2) 3_545 3_545 O6 Li1 Li1 112.9(3) 2 3_545 Li1 Li1 Li1 109.9(3) 3_445 3_545 O1B Li2 O1A 114.8(3) . 1_455 O1B Li2 O1A 114.8(3) . 1_455 O1A Li2 O1A 0.00(19) 1_455 1_455 O1B Li2 O7 94.5(3) . . O1A Li2 O7 111.0(3) 1_455 . O1A Li2 O7 111.0(3) 1_455 . O1B Li2 O1B 117.9(3) . 3_455 O1A Li2 O1B 109.4(3) 1_455 3_455 O1A Li2 O1B 109.4(3) 1_455 3_455 O7 Li2 O1B 108.0(3) . 3_455 O1B Li2 Li2 40.06(8) . 3 O1A Li2 Li2 140.3(4) 1_455 3 O1A Li2 Li2 140.3(4) 1_455 3 O7 Li2 Li2 102.5(3) . 3 O1B Li2 Li2 78.3(3) 3_455 3 O1B Li2 Li2 149.5(4) . 3_455 O1A Li2 Li2 72.54(17) 1_455 3_455 O1A Li2 Li2 72.54(17) 1_455 3_455 O7 Li2 Li2 110.8(3) . 3_455 O1B Li2 Li2 39.0(2) 3_455 3_455 Li2 Li2 Li2 114.8(4) 3 3_455 O1B Li2 H7O 77.3(11) . . O1A Li2 H7O 127.2(11) 1_455 . O1A Li2 H7O 127.2(11) 1_455 . O7 Li2 H7O 19.8(10) . . O1B Li2 H7O 107.7(10) 3_455 . Li2 Li2 H7O 83.1(11) 3 . Li2 Li2 H7O 123.5(11) 3_455 . O8B Li3 O8A 121.7(3) . 1_455 O8B Li3 O5B 108.3(3) . . O8A Li3 O5B 117.7(3) 1_455 . O8B Li3 O3 100.9(3) . 2_454 O8A Li3 O3 96.3(3) 1_455 2_454 O5B Li3 O3 108.7(3) . 2_454 O8B Li3 C05 132.6(3) . . O8A Li3 C05 99.4(2) 1_455 . O5B Li3 C05 24.62(12) . . O3 Li3 C05 96.5(2) 2_454 . O8B Li3 Li4 152.6(3) . 1_455 O8A Li3 Li4 37.48(16) 1_455 1_455 O5B Li3 Li4 81.7(2) . 1_455 O3 Li3 Li4 99.6(2) 2_454 1_455 C05 Li3 Li4 61.87(18) . 1_455 O8B Li3 Li4 73.0(2) . . O8A Li3 Li4 133.8(3) 1_455 . O5B Li3 Li4 36.59(15) . . O3 Li3 Li4 125.5(3) 2_454 . C05 Li3 Li4 61.06(17) . . Li4 Li3 Li4 108.7(3) 1_455 . O2 Li4 O8A 99.5(3) . . O2 Li4 O5B 109.5(3) . . O8A Li4 O5B 113.7(3) . . O2 Li4 O5A 118.9(3) . . O8A Li4 O5A 105.7(3) . . O5B Li4 O5A 109.3(3) . . O2 Li4 Li3 113.1(3) . 1_655 O8A Li4 Li3 37.15(16) . 1_655 O5B Li4 Li3 131.2(3) . 1_655 O5A Li4 Li3 68.9(2) . 1_655 O2 Li4 Li3 104.3(3) . . O8A Li4 Li3 79.8(2) . . O5B Li4 Li3 36.40(15) . . O5A Li4 Li3 134.2(3) . . Li3 Li4 Li3 108.7(3) 1_655 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 O3 C03 1.421(4) . O3 Li3 1.996(7) 2_455 O3 H3O 0.79(4) . O5B C05 1.263(4) . O5B Li3 1.943(6) . O5B Li4 1.951(6) . O1B C01 1.259(4) . O1B Li2 1.920(6) . O1B Li2 1.962(6) 3 O6 C06 1.412(4) . O6 Li1 1.994(6) 2_554 O6 H6O 0.79(4) . O4A C04 1.262(4) . O4A Li1 1.934(6) . O4A Li1 1.960(6) 3_445 O4B C04 1.255(4) . O4B Li1 1.909(6) 1_455 O2 C02 1.425(4) . O2 Li4 1.939(6) . O2 H2O 0.82(4) . O8A C08 1.259(4) . O8A Li3 1.927(6) 1_655 O8A Li4 1.941(6) . O7 C07 1.427(4) . O7 Li2 1.943(6) . O7 H7O 0.79(4) . O8B C08 1.252(4) . O8B Li3 1.890(6) . O1A C01 1.256(4) . O1A Li2 1.932(6) 1_655 O5A C05 1.258(4) 1_655 O5A Li4 1.970(6) . C01 C02 1.536(4) . C04 C03 1.533(5) . C05 O5A 1.258(4) 1_455 C05 C06 1.534(4) . C05 Li3 2.736(7) . C02 C03 1.539(4) . C02 H2 0.99(4) . C03 H3 0.99(4) . C06 C07 1.540(5) . C06 H6 1.00(4) . C08 C07 1.529(4) 4_544 C07 C08 1.529(4) 4_554 C07 H7 0.96(4) . Li1 O4B 1.909(6) 1_655 Li1 O4A 1.960(6) 3_545 Li1 O6 1.994(6) 2 Li1 Li1 3.081(6) 3_445 Li1 Li1 3.081(6) 3_545 Li2 O1A 1.932(6) 1_455 Li2 O1A 1.932(6) 1_455 Li2 O1B 1.962(6) 3_455 Li2 Li2 2.994(6) 3 Li2 Li2 2.994(6) 3_455 Li2 H7O 2.26(4) . Li3 O8A 1.927(6) 1_455 Li3 O3 1.996(7) 2_454 Li3 Li4 3.076(8) 1_455 Li3 Li4 3.130(8) . Li4 Li3 3.076(8) 1_655 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O3 H3O O1A 0.79(4) 2.09(4) 2.774(3) 144(4) 1_455 O6 H6O O5A 0.79(4) 1.97(4) 2.762(3) 177(4) . O2 H2O O1A 0.82(4) 1.96(4) 2.744(3) 160(4) 1_455 O7 H7O O8B 0.79(4) 2.12(4) 2.602(3) 120(4) 4_554 O7 H7O O5A 0.79(4) 2.57(4) 2.959(3) 112(3) . 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_4 Li2 O1A C01 O1B -27.2(5) 1_655 . Li2 O1A C01 C02 152.3(3) 1_655 . Li2 O1B C01 O1A 177.8(3) . . Li2 O1B C01 O1A -18.3(4) 3 . Li2 O1B C01 C02 -1.6(5) . . Li2 O1B C01 C02 162.3(3) 3 . Li1 O4B C04 O4A 22.0(5) 1_455 . Li1 O4B C04 C03 -159.2(3) 1_455 . Li1 O4A C04 O4B -153.3(4) . . Li1 O4A C04 O4B 14.5(5) 3_445 . Li1 O4A C04 C03 27.9(5) . . Li1 O4A C04 C03 -164.3(3) 3_445 . Li3 O5B C05 O5A 33.2(4) . 1_455 Li4 O5B C05 O5A -135.7(4) . 1_455 Li3 O5B C05 C06 -148.1(3) . . Li4 O5B C05 C06 42.9(5) . . Li4 O5B C05 Li3 -168.9(5) . . Li4 O2 C02 C01 73.4(4) . . Li4 O2 C02 C03 -163.3(3) . . O1A C01 C02 O2 -145.3(3) . . O1B C01 C02 O2 34.2(4) . . O1A C01 C02 C03 90.1(3) . . O1B C01 C02 C03 -90.5(3) . . Li3 O3 C03 C04 76.9(4) 2_455 . Li3 O3 C03 C02 -161.3(3) 2_455 . O4B C04 C03 O3 23.7(4) . . O4A C04 C03 O3 -157.4(3) . . O4B C04 C03 C02 -99.5(3) . . O4A C04 C03 C02 79.4(3) . . O2 C02 C03 O3 -68.6(3) . . C01 C02 C03 O3 55.6(3) . . O2 C02 C03 C04 54.9(3) . . C01 C02 C03 C04 179.0(3) . . Li1 O6 C06 C05 82.7(4) 2_554 . Li1 O6 C06 C07 -155.7(3) 2_554 . O5A C05 C06 O6 -152.9(3) 1_455 . O5B C05 C06 O6 28.4(4) . . Li3 C05 C06 O6 -10.7(6) . . O5A C05 C06 C07 83.2(3) 1_455 . O5B C05 C06 C07 -95.5(3) . . Li3 C05 C06 C07 -134.5(4) . . Li3 O8B C08 O8A 5.4(6) . . Li3 O8B C08 C07 -174.7(3) . 4_544 Li3 O8A C08 O8B -138.2(4) 1_655 . Li4 O8A C08 O8B 3.9(5) . . Li3 O8A C08 C07 41.9(4) 1_655 4_544 Li4 O8A C08 C07 -176.0(3) . 4_544 Li2 O7 C07 C08 102.7(4) . 4_554 Li2 O7 C07 C06 -136.8(3) . . O6 C06 C07 O7 -70.3(3) . . C05 C06 C07 O7 54.8(3) . . O6 C06 C07 C08 50.4(3) . 4_554 C05 C06 C07 C08 175.5(2) . 4_554 C04 O4A Li1 O4B -47.5(5) . 1_655 Li1 O4A Li1 O4B 143.3(4) 3_445 1_655 C04 O4A Li1 O4A -175.5(3) . 3_545 Li1 O4A Li1 O4A 15.3(2) 3_445 3_545 C04 O4A Li1 O6 64.1(4) . 2 Li1 O4A Li1 O6 -105.1(3) 3_445 2 C04 O4A Li1 Li1 169.2(4) . 3_445 C04 O4A Li1 Li1 -137.5(5) . 3_545 Li1 O4A Li1 Li1 53.3(5) 3_445 3_545 C01 O1B Li2 O1A 25.6(5) . 1_455 Li2 O1B Li2 O1A -140.2(4) 3 1_455 C01 O1B Li2 O1A 25.6(5) . 1_455 Li2 O1B Li2 O1A -140.2(4) 3 1_455 C01 O1B Li2 O7 -90.0(4) . . Li2 O1B Li2 O7 104.1(3) 3 . C01 O1B Li2 O1B 156.8(3) . 3_455 Li2 O1B Li2 O1B -9.04(19) 3 3_455 C01 O1B Li2 Li2 165.9(4) . 3 C01 O1B Li2 Li2 123.2(7) . 3_455 Li2 O1B Li2 Li2 -42.6(7) 3 3_455 C07 O7 Li2 O1B -155.4(3) . . C07 O7 Li2 O1A 85.9(4) . 1_455 C07 O7 Li2 O1A 85.9(4) . 1_455 C07 O7 Li2 O1B -34.0(5) . 3_455 C07 O7 Li2 Li2 -115.6(3) . 3 C07 O7 Li2 Li2 7.3(5) . 3_455 C08 O8B Li3 O8A -138.7(4) . 1_455 C08 O8B Li3 O5B 2.6(5) . . C08 O8B Li3 O3 116.7(4) . 2_454 C08 O8B Li3 C05 7.2(6) . . C08 O8B Li3 Li4 -105.4(7) . 1_455 C08 O8B Li3 Li4 -7.3(4) . . C05 O5B Li3 O8B 171.9(3) . . Li4 O5B Li3 O8B -16.0(4) . . C05 O5B Li3 O8A -45.0(4) . 1_455 Li4 O5B Li3 O8A 127.1(3) . 1_455 C05 O5B Li3 O3 63.1(4) . 2_454 Li4 O5B Li3 O3 -124.8(3) . 2_454 Li4 O5B Li3 C05 172.1(3) . . C05 O5B Li3 Li4 -34.3(3) . 1_455 Li4 O5B Li3 Li4 137.8(3) . 1_455 C05 O5B Li3 Li4 -172.1(3) . . O5A C05 Li3 O8B -163.4(4) 1_455 . O5B C05 Li3 O8B -10.4(3) . . C06 C05 Li3 O8B 49.5(7) . . O5A C05 Li3 O8A -12.3(3) 1_455 1_455 O5B C05 Li3 O8A 140.6(4) . 1_455 C06 C05 Li3 O8A -159.5(4) . 1_455 O5A C05 Li3 O5B -153.0(4) 1_455 . C06 C05 Li3 O5B 59.9(5) . . O5A C05 Li3 O3 85.2(3) 1_455 2_454 O5B C05 Li3 O3 -121.8(3) . 2_454 C06 C05 Li3 O3 -61.9(5) . 2_454 O5A C05 Li3 Li4 -12.2(2) 1_455 1_455 O5B C05 Li3 Li4 140.8(3) . 1_455 C06 C05 Li3 Li4 -159.3(5) . 1_455 O5A C05 Li3 Li4 -147.6(3) 1_455 . O5B C05 Li3 Li4 5.4(2) . . C06 C05 Li3 Li4 65.3(5) . . C02 O2 Li4 O8A 69.8(4) . . C02 O2 Li4 O5B -170.7(3) . . C02 O2 Li4 O5A -44.1(4) . . C02 O2 Li4 Li3 33.6(4) . 1_655 C02 O2 Li4 Li3 151.6(3) . . C08 O8A Li4 O2 96.9(3) . . Li3 O8A Li4 O2 -115.9(3) 1_655 . C08 O8A Li4 O5B -19.4(5) . . Li3 O8A Li4 O5B 127.7(3) 1_655 . C08 O8A Li4 O5A -139.3(3) . . Li3 O8A Li4 O5A 7.9(3) 1_655 . C08 O8A Li4 Li3 -147.1(4) . 1_655 C08 O8A Li4 Li3 -6.0(3) . . Li3 O8A Li4 Li3 141.2(3) 1_655 . C05 O5B Li4 O2 81.9(4) . . Li3 O5B Li4 O2 -87.7(3) . . C05 O5B Li4 O8A -167.8(3) . . Li3 O5B Li4 O8A 22.7(4) . . C05 O5B Li4 O5A -50.0(5) . . Li3 O5B Li4 O5A 140.5(3) . . C05 O5B Li4 Li3 -128.3(4) . 1_655 Li3 O5B Li4 Li3 62.1(4) . 1_655 C05 O5B Li4 Li3 169.5(5) . . C05 O5A Li4 O2 82.1(5) 1_655 . C05 O5A Li4 O8A -28.5(5) 1_655 . C05 O5A Li4 O5B -151.2(3) 1_655 . C05 O5A Li4 Li3 -23.4(4) 1_655 1_655 C05 O5A Li4 Li3 -119.4(4) 1_655 . O8B Li3 Li4 O2 -92.2(3) . . O8A Li3 Li4 O2 25.7(5) 1_455 . O5B Li3 Li4 O2 103.7(3) . . O3 Li3 Li4 O2 176.3(3) 2_454 . C05 Li3 Li4 O2 99.9(2) . . Li4 Li3 Li4 O2 59.1(4) 1_455 . O8B Li3 Li4 O8A 5.2(2) . . O8A Li3 Li4 O8A 123.1(4) 1_455 . O5B Li3 Li4 O8A -159.0(4) . . O3 Li3 Li4 O8A -86.3(4) 2_454 . C05 Li3 Li4 O8A -162.7(3) . . Li4 Li3 Li4 O8A 156.42(19) 1_455 . O8B Li3 Li4 O5B 164.1(4) . . O8A Li3 Li4 O5B -77.9(4) 1_455 . O3 Li3 Li4 O5B 72.6(4) 2_454 . C05 Li3 Li4 O5B -3.76(16) . . Li4 Li3 Li4 O5B -44.6(3) 1_455 . O8B Li3 Li4 O5A 107.2(4) . . O8A Li3 Li4 O5A -134.9(4) 1_455 . O5B Li3 Li4 O5A -57.0(4) . . O3 Li3 Li4 O5A 15.7(6) 2_454 . C05 Li3 Li4 O5A -60.7(4) . . Li4 Li3 Li4 O5A -101.6(4) 1_455 . O8B Li3 Li4 Li3 28.8(3) . 1_655 O8A Li3 Li4 Li3 146.7(3) 1_455 1_655 O5B Li3 Li4 Li3 -135.4(3) . 1_655 O3 Li3 Li4 Li3 -62.7(5) 2_454 1_655 C05 Li3 Li4 Li3 -139.2(2) . 1_655 Li4 Li3 Li4 Li3 180.0 1_455 1_655