#------------------------------------------------------------------------------ #$Date: 2021-08-11 05:14:50 +0300 (Wed, 11 Aug 2021) $ #$Revision: 268022 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243894.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2243894 loop_ _publ_author_name 'Schmidt, Horst' 'Paschke, Iris' 'Voigt, Wolfgang' _publ_section_title ; LiNa~3~(SO~4~)~2~·6H~2~O: a lithium double salt causing trouble in the industrial conversion of Li~2~SO~4~ into LiOH ; _journal_coeditor_code RU2076 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first ; ; _journal_paper_doi 10.1107/S2056989021008057 _journal_volume 77 _journal_year 2021 _chemical_formula_sum 'H12 Li Na3 O14 S2' _chemical_formula_weight 376.13 _space_group_crystal_system trigonal _space_group_IT_number 161 _space_group_name_Hall 'R 3 -2"c' _space_group_name_H-M_alt 'R 3 c :H' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 6 _cell_length_a 8.457(7) _cell_length_b 8.457(7) _cell_length_c 30.33(3) _cell_measurement_reflns_used 5111 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.05 _cell_measurement_theta_min 2.92 _cell_volume 1879(3) _computing_cell_refinement ; X-AREA (Stoe & Cie, 2015) ; _computing_data_collection ; X-AREA (Stoe & Cie, 2015) ; _computing_data_reduction ; X-RED (Stoe & Cie, 2015) ; _computing_molecular_graphics ; DIAMOND (Brandenburg, 2017) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 293(2) _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_area_resol_mean 6.67 _diffrn_measured_fraction_theta_full 0.982 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'Stoe IPDS 2T' _diffrn_measurement_method 'rotation method' _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0543 _diffrn_reflns_av_unetI/netI 0.0258 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 1376 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.095 _diffrn_reflns_theta_min 3.868 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_current 40 _diffrn_source_power 2.000 _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 0.599 _exptl_absorpt_correction_T_max 0.8443 _exptl_absorpt_correction_T_min 0.5165 _exptl_absorpt_correction_type integration _exptl_absorpt_process_details ; Coppens (1970) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.995 _exptl_crystal_description needle _exptl_crystal_F_000 1152 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.333 _refine_diff_density_min -0.469 _refine_ls_abs_structure_details ; Classical Flack method preferred over Parsons because s.u. lower ; _refine_ls_abs_structure_Flack -0.3(3) _refine_ls_extinction_coef 0.0054(14) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL2018/3 (Sheldrick 2015) ; _refine_ls_goodness_of_fit_ref 1.113 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 78 _refine_ls_number_reflns 730 _refine_ls_number_restraints 5 _refine_ls_restrained_S_all 1.109 _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0378 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+1.3675P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0996 _refine_ls_wR_factor_ref 0.1052 _reflns_number_gt 695 _reflns_number_total 730 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ru2076sup1.cif _cod_data_source_block Na3_Li_2SO4_6H2O-293K _cod_original_cell_volume 1879(4) _cod_database_code 2243894 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_hkl_file ; -8 7 15 187.35 4.00 -8 8 -19 -0.07 3.83 -7 6 17 49.95 3.06 -6 6 -21 -1.18 2.57 -6 6 24 758.85 5.82 -5 6 -26 9.54 2.95 -3 4 -25 531.96 5.35 -3 5 -29 2.62 1.97 -2 2 -16 870.43 7.73 -2 3 -23 166.03 3.26 -1 2 24 1939.97 8.80 -1 4 34 13.31 2.30 0 1 20 4679.05 14.87 1 2 29 183.11 3.41 1 4 -33 37.58 2.73 2 2 -27 92.20 2.39 2 3 -31 55.51 3.18 4 1 -24 745.24 5.66 4 1 27 9.10 2.53 4 2 -28 269.86 3.56 5 -1 -9 89.82 3.09 5 -1 12 1235.54 14.09 6 0 -18 50.51 2.78 6 0 21 0.05 2.48 7 -1 -7 119.14 3.65 7 1 -21 139.42 3.29 8 -1 0 1173.92 11.35 8 -1 3 218.01 6.45 8 0 -13 0.53 2.89 9 0 -9 0.00 3.02 -9 8 10 14.61 3.31 -6 5 16 1325.24 7.95 -4 3 14 416.57 4.95 -4 6 32 226.00 4.30 -3 2 10 358.16 5.17 -3 3 21 1.83 2.43 -1 2 -21 377.20 4.46 -1 3 29 172.69 2.88 0 4 35 0.07 2.58 1 0 -11 -2.30 1.72 1 0 13 -0.38 2.35 1 1 -21 378.58 4.53 2 0 17 0.54 2.27 2 1 -23 160.60 3.36 2 1 25 72.43 2.33 2 2 30 38.61 2.25 3 0 -18 295.13 4.10 3 1 26 246.11 4.12 3 2 -29 3.43 2.44 3 2 31 18.55 2.34 5 0 -19 0.72 1.73 6 1 26 7.07 2.51 7 0 -17 0.30 2.55 7 0 19 -0.11 2.82 8 -1 -3 286.37 5.48 -8 7 12 393.54 5.11 -8 8 20 650.62 5.92 -7 7 22 58.73 2.58 -5 4 15 188.34 3.71 -5 5 -22 317.30 5.06 -5 5 23 -1.99 1.86 -5 6 28 274.55 3.71 -4 3 -13 111.71 4.32 -4 4 22 748.10 5.82 -4 5 -27 2.53 2.57 -4 6 -31 11.24 3.48 -3 5 31 49.42 2.44 -2 3 25 71.36 2.31 -2 4 30 46.86 2.15 -1 1 13 -0.34 2.23 -1 4 -32 416.41 4.61 0 3 -30 78.63 3.06 2 0 -16 824.65 6.42 3 -1 -5 6503.10 24.63 3 1 -25 535.35 4.86 4 -1 -10 105.84 3.24 4 0 -20 4302.45 13.20 6 -1 -11 715.32 6.50 6 1 -25 34.12 3.36 8 0 -16 248.96 4.33 -9 8 7 204.60 4.46 -7 6 14 49.50 2.25 -6 7 26 15.99 3.37 -5 4 -15 189.43 5.02 -4 5 27 8.40 1.87 -3 4 26 257.26 3.34 -2 2 17 -0.98 1.62 -2 4 -30 42.36 2.83 -2 5 -34 0.39 3.01 -1 3 -28 803.34 5.82 0 1 -19 2.88 2.18 0 2 -26 24.59 2.49 0 2 25 -1.41 1.63 0 3 30 13.79 2.05 0 4 -34 72.68 2.86 1 1 21 389.82 4.78 1 2 -28 786.17 5.70 1 3 -32 422.95 4.20 1 3 31 114.35 3.35 5 -1 -12 29.28 2.61 5 0 20 1512.56 10.61 5 1 -26 6.27 2.18 6 0 -21 2.86 2.32 7 -1 -10 1.26 2.36 8 -1 -6 19.19 2.52 -9 8 4 256.77 5.16 -6 5 13 427.43 5.05 -6 6 21 -0.36 1.81 -4 3 11 231.29 4.25 -3 2 7 261.32 5.15 -3 3 -21 2.09 2.36 -3 5 -32 205.54 4.03 -2 3 -26 381.19 4.58 -2 5 32 217.95 3.84 -1 1 -14 680.03 7.10 -1 2 21 396.22 4.40 -1 4 31 120.24 2.79 0 1 17 1.23 2.01 1 0 -14 683.11 6.49 2 2 -30 30.91 2.17 2 3 -34 2.14 3.30 2 3 32 125.51 3.15 3 -1 -8 1822.79 11.60 3 0 18 390.31 5.14 4 1 -27 1.52 1.82 4 2 -31 13.78 2.50 4 2 29 133.87 3.90 5 0 -22 328.74 4.03 7 0 -20 1479.19 7.94 8 -1 6 41.79 6.17 -9 8 -5 0.16 3.96 -9 8 1 127.04 4.75 -8 7 9 30.42 2.87 -8 8 17 0.30 2.82 -7 6 11 17.11 2.59 -7 7 19 0.20 2.13 -5 4 12 1197.64 8.12 -5 5 20 1516.80 8.04 -5 6 -29 85.76 3.79 -5 6 25 26.36 2.79 -4 4 -23 0.99 2.35 -4 4 19 -3.14 2.44 -4 6 29 149.19 3.41 -3 3 18 400.80 4.49 -3 4 -28 1384.81 8.19 -2 2 -19 1.13 2.15 -1 2 -24 1908.34 9.32 -1 3 26 364.96 4.01 -1 5 33 6.96 3.37 0 4 32 271.53 4.00 1 1 -24 1913.12 8.88 1 2 26 353.14 4.02 1 4 33 4.65 3.33 2 0 -19 2.74 1.96 2 1 -26 363.64 4.44 2 1 22 404.01 5.01 2 2 27 81.22 2.99 3 0 -21 0.79 2.37 3 2 -32 223.29 4.11 3 2 28 363.39 4.67 4 -1 -13 108.87 3.20 6 -1 -14 202.41 3.47 7 -1 -13 75.50 3.00 8 -1 -9 162.26 4.02 8 0 -19 -1.74 3.39 -9 8 -2 3.60 3.49 -7 6 -16 608.75 10.30 -7 7 -23 -0.67 3.24 -6 6 -24 627.26 7.17 -4 5 24 691.83 5.48 -3 2 -11 3309.95 19.73 -3 5 28 361.78 3.96 -2 3 22 411.65 4.26 -2 4 27 82.53 2.41 0 3 -33 -0.17 2.82 1 0 10 136.85 4.34 3 1 -28 1343.80 7.01 3 1 23 21.29 2.46 4 0 -23 -0.39 1.77 4 1 24 601.13 5.75 5 -1 -15 180.46 3.36 5 1 -29 100.65 3.54 6 -1 10 217.74 8.46 6 0 -24 628.77 5.37 6 0 18 462.37 6.93 6 1 23 88.91 3.75 8 -1 -12 546.03 5.83 -8 7 6 40.43 2.99 -6 5 -17 74.19 3.66 -6 5 10 229.91 4.27 -6 6 18 453.80 4.91 -6 7 23 89.11 3.09 -5 5 -25 0.86 2.58 -5 7 27 184.66 4.03 -4 5 -30 66.99 3.36 -3 4 23 17.66 1.86 -2 2 14 1404.03 8.63 -2 4 -33 162.31 3.64 -1 1 10 146.97 3.80 -1 3 -31 79.92 2.51 -1 4 -35 38.81 2.66 0 0 -6 1650.37 14.76 0 1 -22 263.33 4.02 0 2 -29 -1.68 2.28 0 2 22 246.01 4.02 0 3 27 5.32 2.19 1 2 -31 74.00 2.46 1 3 -35 40.21 2.77 2 0 14 1458.05 10.20 2 2 -33 169.28 3.47 3 -1 -11 3021.58 13.39 4 1 -30 76.27 3.16 5 0 -25 3.55 2.55 5 2 27 168.02 4.35 6 -1 -17 75.80 2.95 7 -1 -16 630.13 5.81 7 0 -23 -2.09 2.40 9 -1 -5 0.22 3.30 9 -1 -2 2.32 3.29 -8 8 14 46.84 3.01 -7 6 8 906.44 7.63 -7 7 16 1601.84 8.62 -7 8 21 79.83 2.95 -5 4 9 817.21 7.20 -4 3 -16 633.22 7.68 -4 3 8 1368.83 9.65 -3 2 4 7160.30 27.11 -3 3 -24 1010.27 7.43 -3 6 30 44.82 2.59 -2 5 29 1.58 2.71 -1 1 -17 0.33 1.65 -1 2 18 269.01 4.14 -1 4 28 1349.34 7.22 1 0 -17 -1.67 1.68 1 1 18 270.92 4.33 1 3 28 1257.55 7.31 2 3 29 -0.13 2.67 3 0 -24 1010.46 6.46 3 3 30 41.03 2.62 4 -1 -16 600.37 5.48 4 -1 8 1416.39 18.25 5 -1 -18 88.93 3.05 7 1 21 71.01 3.98 8 -1 -15 29.39 2.78 8 0 14 47.00 4.85 9 -1 -8 495.22 6.47 -9 9 9 -0.03 3.35 -5 4 -18 83.19 3.60 -5 5 17 3.37 1.56 -5 6 22 16.34 2.00 -4 4 -26 204.69 3.87 -4 4 16 805.58 6.38 -4 6 26 119.78 2.80 -3 3 15 -0.33 2.20 -2 2 -22 254.13 4.28 -2 3 -29 159.39 3.04 -2 6 31 10.21 3.41 -1 2 -27 198.42 3.68 -1 3 23 158.12 3.40 0 0 -9 4.68 2.30 0 1 14 666.18 6.57 0 4 29 1.17 2.52 1 1 -27 197.92 3.15 1 2 23 156.07 3.41 2 0 -22 251.85 3.58 2 1 -29 176.75 2.96 3 -1 -14 155.91 3.60 3 1 -31 108.81 3.31 4 0 -26 203.11 3.07 4 2 26 108.36 3.38 6 0 -27 0.21 2.74 7 -1 -19 49.91 2.67 7 0 16 1485.55 13.31 9 -1 -11 15.86 3.39 9 -1 1 123.08 5.32 -8 7 3 211.46 4.53 -6 7 20 273.70 4.07 -4 5 21 677.11 5.65 -4 7 28 249.91 4.35 -3 2 -14 153.70 4.31 -3 4 -31 119.50 2.93 -3 5 25 92.32 2.47 -2 3 19 1347.85 7.90 -2 4 24 2137.30 9.21 -1 5 30 71.97 2.52 0 3 -36 677.17 5.87 1 4 30 67.99 2.99 2 4 31 8.03 2.51 3 2 25 86.54 2.93 4 -1 -19 102.75 3.09 4 1 -33 6.98 3.02 5 0 -28 290.95 4.23 5 0 17 -0.70 2.24 6 -1 -20 610.33 5.28 8 -1 -18 57.03 3.11 -9 9 6 107.19 4.11 -8 8 11 0.40 2.62 -8 9 16 192.33 4.20 -7 6 5 80.48 3.33 -7 7 13 -0.47 2.35 -7 8 18 21.12 3.10 -6 5 7 674.47 6.92 -6 6 -27 0.02 3.16 -6 6 15 -1.43 1.86 -5 7 24 344.36 4.36 -4 5 -33 9.72 3.09 -3 4 20 3307.47 11.40 -1 1 -20 4469.52 14.96 -1 3 -34 50.55 2.50 0 0 -12 8062.54 23.57 0 1 -25 -2.40 1.75 0 2 -32 345.13 4.24 0 5 31 -0.59 2.33 1 0 -20 4295.05 13.89 1 2 -34 51.82 2.50 2 -1 -6 472.78 7.26 2 1 19 1313.58 8.66 2 2 24 2121.87 9.55 3 -1 -17 283.67 4.21 3 0 -27 -0.75 2.38 4 1 21 655.70 6.45 4 3 28 206.20 4.37 5 -1 -21 443.28 4.52 5 -1 9 787.07 13.54 9 -1 -14 30.52 3.61 -8 7 0 1158.83 10.46 -6 5 -20 597.54 8.04 -6 8 22 8.00 3.24 -5 4 6 283.78 5.03 -5 5 -28 270.41 4.79 -4 3 -19 104.89 3.67 -4 3 5 187.98 4.73 -3 3 -27 -1.60 2.16 -3 6 27 10.93 2.13 -3 7 29 0.64 3.25 -2 2 11 1.85 1.71 -2 4 -36 574.38 5.33 -1 1 7 2.02 3.60 0 2 19 3.05 2.21 0 3 24 974.60 6.27 1 1 -30 56.57 2.69 2 -1 -9 3892.99 16.84 2 -1 -3 467.87 9.23 2 0 -25 2.13 1.67 2 1 -32 676.89 5.12 3 1 -34 13.09 2.90 3 1 20 3297.96 13.69 4 0 -29 -0.22 1.86 6 -1 -23 -0.19 2.48 7 -1 -22 123.21 2.99 8 -1 -21 136.67 3.76 -7 6 -19 47.22 3.75 -5 4 -21 433.08 6.51 -5 5 14 27.44 2.19 -5 6 19 9.31 1.81 -4 6 23 13.19 2.31 -3 2 -17 277.74 4.99 -2 2 -25 0.71 1.70 -2 3 -32 715.97 5.65 -2 5 26 1.73 1.79 -1 2 -30 61.12 2.28 -1 2 15 1013.65 7.50 -1 4 25 490.25 4.51 0 0 -15 2.28 2.41 1 3 25 476.87 4.89 2 -1 -12 1604.93 9.81 2 3 26 4.49 2.40 3 3 27 11.96 2.60 4 -1 -22 207.37 3.38 5 -1 -24 653.04 5.46 5 0 -31 -0.77 3.14 5 2 24 304.30 4.87 6 1 20 239.80 4.74 -9 9 3 -0.25 3.31 -8 7 -3 281.30 6.24 -8 8 8 322.19 4.87 -8 9 13 8.40 3.35 -7 6 2 285.28 5.50 -6 5 4 2449.19 13.52 -6 6 12 93.81 3.14 -6 7 17 53.30 2.98 -4 4 -29 0.48 1.79 -4 4 13 0.67 1.55 -4 5 18 296.28 4.13 -4 7 25 20.45 2.88 -3 2 1 1379.17 15.07 -3 3 12 2005.06 10.30 -3 4 -34 18.30 2.42 -3 5 22 148.03 3.31 -2 6 28 244.69 3.42 -1 1 -23 -0.54 2.58 -1 3 20 2459.88 10.25 -1 5 27 0.51 2.57 0 1 -28 363.26 4.11 0 4 26 186.59 3.46 1 0 -23 0.62 1.80 1 1 15 981.67 7.93 1 2 -37 143.02 4.04 2 -1 -15 971.89 7.47 3 -1 -20 2371.56 9.95 3 0 -30 12.15 2.76 3 4 29 -0.10 2.42 6 -2 -10 193.57 4.11 6 -2 -7 17.46 2.70 6 -1 -26 4.34 2.57 7 -2 -12 125.09 3.40 7 -2 -9 987.34 8.21 7 -2 -6 190.16 4.37 7 -1 -25 27.97 3.35 -7 7 10 276.69 4.26 -7 8 15 172.53 3.38 -5 7 21 44.09 2.87 -3 4 17 37.02 2.66 -2 1 -12 1641.33 12.39 -2 1 -9 4007.30 22.74 -2 3 16 3671.43 13.16 -2 4 21 306.08 3.80 -1 3 -37 166.42 3.49 -1 6 29 84.48 2.81 0 0 -18 3815.71 13.90 0 2 -35 -0.14 2.15 0 5 28 269.04 4.09 1 1 -33 267.40 3.85 1 2 20 2321.41 10.63 1 4 27 0.27 1.85 1 5 29 75.16 3.50 2 0 -28 606.60 4.94 2 1 -35 71.39 3.49 2 4 28 220.47 3.48 4 -1 -25 480.10 4.75 4 0 -32 254.96 3.61 4 2 23 12.14 2.57 5 -2 -11 9.48 2.19 5 -2 -8 1291.77 9.56 6 -2 -13 479.19 5.28 6 -2 -4 1509.05 11.80 6 0 15 -0.95 2.32 7 -2 -15 137.53 3.36 7 -1 8 817.39 19.48 9 -1 4 231.47 11.33 -6 8 19 40.32 3.05 -5 5 -31 0.49 3.12 -5 8 23 29.42 3.38 -4 3 -22 214.06 4.29 -3 2 -20 2351.08 12.17 -3 3 -30 17.96 2.75 -3 6 24 988.87 6.44 -2 1 -6 459.04 10.72 -2 2 -28 611.41 5.60 -2 3 -35 83.54 3.37 -1 2 -33 260.67 3.99 0 1 11 -1.03 1.81 1 0 -26 109.40 3.11 2 -1 -18 264.86 4.16 2 2 21 317.34 4.45 3 -1 -23 154.32 2.88 3 2 22 143.05 3.48 5 -2 -14 238.87 4.21 5 -2 -5 158.53 4.33 5 -1 -27 1.71 1.82 6 -2 -16 3103.35 12.15 7 -2 -3 253.72 5.50 7 1 18 15.58 3.17 8 -2 -14 21.53 2.68 8 -2 -11 19.26 2.71 8 -2 -8 786.67 7.61 8 -2 -5 406.11 6.35 -9 9 0 380.15 6.16 -8 7 -6 24.93 3.52 -8 8 5 0.05 2.63 -7 9 17 2.07 2.47 -6 5 -23 0.59 2.61 -5 4 -24 642.52 6.96 -5 4 3 614.89 7.61 -5 5 11 0.89 2.44 -5 6 16 1152.33 7.25 -4 3 2 1489.84 13.13 -4 6 20 1327.28 7.26 -3 7 26 75.23 2.67 -2 1 -15 989.17 8.71 -2 5 23 447.74 4.62 -1 1 -26 119.83 3.25 0 0 -21 1.94 2.20 0 1 -31 0.23 2.32 0 3 21 -0.34 2.24 2 0 -31 0.70 2.37 2 1 16 3842.81 15.03 3 0 -33 1.02 2.73 4 3 25 15.73 2.93 5 -2 -17 1319.97 7.98 6 -2 -19 106.47 3.17 6 -1 -29 81.51 2.80 7 -2 -18 29.27 2.13 8 -2 -17 265.84 4.31 8 1 16 170.70 5.76 -8 9 10 11.94 2.45 -7 6 -22 119.28 4.90 -7 6 -1 300.65 6.00 -6 7 14 44.54 2.83 -4 4 -32 239.00 3.92 -2 2 8 1466.80 10.41 -2 6 25 77.88 2.91 -2 7 27 33.25 3.38 -1 4 22 221.56 3.35 0 2 16 744.57 6.47 2 -1 -21 339.81 4.09 3 -1 -26 361.09 4.36 4 -1 -28 1254.46 6.88 4 0 -35 0.43 2.55 5 -1 -30 71.72 3.17 5 0 14 24.10 3.17 6 -2 -1 815.05 10.62 7 -2 -21 5.68 2.61 9 -2 -13 77.60 3.41 9 -2 -10 2.84 2.67 -8 7 -9 160.30 6.98 -7 7 7 -3.71 2.29 -7 8 12 341.90 4.23 -6 5 1 74.60 3.63 -6 6 9 1.16 1.71 -5 7 18 51.06 2.80 -4 3 -25 482.28 5.74 -4 4 10 1367.38 8.75 -4 5 15 166.48 3.51 -4 7 22 17.73 2.16 -4 8 24 201.58 3.87 -3 2 -23 136.45 3.61 -3 3 9 0.21 2.42 -3 5 19 119.36 3.08 -2 1 -18 238.25 4.06 -2 2 -31 0.68 2.62 -1 2 -36 400.23 4.71 -1 5 24 668.68 5.42 0 4 23 0.86 2.51 1 0 -29 0.34 1.85 1 1 -36 397.94 4.29 1 3 22 201.52 3.26 2 3 23 425.98 4.77 3 1 17 34.60 2.63 3 3 24 903.44 6.50 3 4 26 71.24 3.40 4 -2 -15 438.39 5.13 4 -2 -12 580.11 5.85 4 -2 -9 347.11 5.33 4 0 13 4.54 2.79 5 -2 -20 822.96 5.91 6 -2 -22 56.85 2.20 7 0 13 -0.17 2.79 8 -2 -20 483.45 5.10 8 -2 -2 52.79 3.64 9 -2 -16 604.09 6.35 9 -2 -7 8.97 2.92 -9 9 -3 -0.15 3.31 -7 9 14 25.64 3.31 -6 8 16 339.43 4.47 -5 8 20 1240.14 7.21 -3 3 -33 -0.11 2.15 -3 4 14 377.76 4.72 -2 4 18 60.67 2.26 -1 1 -29 -2.74 2.53 -1 2 12 1519.34 9.45 -1 3 17 268.12 3.84 -1 6 26 5.09 2.12 0 0 -24 1105.73 7.01 0 1 -34 2.61 2.80 0 5 25 3.76 2.61 0 6 27 0.06 3.14 1 4 24 647.01 5.45 2 -1 -24 1701.80 8.23 2 0 -34 100.57 3.28 2 4 25 75.45 2.91 2 5 27 29.06 2.99 3 -1 -29 160.56 3.30 3 0 -36 619.69 5.07 4 -2 -18 56.74 2.97 4 -2 -6 156.26 4.36 4 -1 -31 106.46 3.32 5 -2 -23 429.93 4.70 5 -2 -2 494.02 8.15 5 -1 -33 7.00 3.03 5 2 21 43.20 2.78 7 -2 -24 636.58 5.63 8 -2 -23 3.53 3.35 9 -2 -19 72.62 4.04 -8 7 -18 55.73 7.31 -8 7 -12 499.36 14.43 -8 8 2 173.89 4.20 -8 9 7 178.98 4.19 -6 5 -26 6.44 2.96 -6 9 18 0.95 2.96 -5 4 -27 0.70 2.61 -4 4 -35 0.26 3.49 -3 6 21 31.45 1.90 -3 7 23 47.68 2.99 -3 8 25 295.89 3.84 -2 1 -21 332.88 4.46 -2 3 13 4894.76 15.73 1 -1 -16 4225.32 14.76 1 -1 -13 1.48 1.85 1 -1 -10 138.95 4.36 1 0 -32 42.70 2.62 1 2 17 275.89 4.27 1 5 26 5.33 2.09 4 -2 -21 296.57 4.26 5 3 23 17.21 2.51 6 -2 -25 78.97 2.41 6 1 17 44.91 3.12 7 -2 0 1529.20 15.61 9 -2 -4 85.98 4.28 9 0 9 -0.13 5.11 -9 9 -6 28.74 4.41 -5 5 8 3250.97 13.54 -5 6 13 384.78 4.33 -4 3 -28 1191.59 8.30 -4 6 17 215.35 3.66 -3 2 -26 337.73 4.43 -2 2 -34 101.00 3.45 -2 5 20 801.36 5.91 -1 1 4 4014.09 23.51 0 0 -27 -2.19 1.70 1 -1 -19 -0.91 2.41 1 1 12 1575.65 10.57 2 -1 -27 182.00 3.15 2 -1 0 4840.90 40.21 4 -1 -34 15.11 2.91 4 2 20 1233.75 8.33 5 -2 -26 4.06 2.40 6 -2 -28 230.04 3.84 7 -2 -27 31.61 2.54 8 0 11 0.23 3.79 -7 6 -25 27.00 3.59 -7 6 -4 2872.05 18.67 -7 7 4 1056.87 8.34 -7 8 9 26.86 2.15 -6 6 6 157.26 3.79 -6 7 11 17.40 1.90 -5 4 0 6736.93 26.94 -4 7 19 137.04 3.22 -4 8 21 24.86 3.02 -3 3 -36 563.13 5.98 -2 1 -24 1694.13 9.22 -2 6 22 56.32 2.66 -2 7 24 570.65 5.09 -1 0 -16 4213.58 16.04 -1 0 -13 3.51 2.69 -1 1 -32 43.51 2.27 -1 4 19 93.96 3.11 0 1 -37 0.15 3.12 0 3 18 260.58 4.08 1 -1 -22 238.96 4.00 1 -1 -7 6.46 4.42 2 0 -37 -1.09 2.50 2 2 18 56.58 2.85 3 -2 -16 3578.30 13.14 3 -2 -13 4951.12 16.27 3 -1 -32 639.47 5.03 3 2 19 121.93 3.46 4 -2 -24 1925.65 8.72 4 3 22 15.61 2.67 4 4 24 163.79 4.12 -7 9 11 32.95 3.13 -6 5 -29 80.02 3.70 -5 4 -30 67.68 3.43 -5 7 15 521.51 4.98 -5 9 19 14.37 3.38 -4 5 12 1113.46 7.45 -3 2 -29 154.43 3.54 -3 5 16 1016.65 6.80 -1 0 -19 1.99 2.48 -1 7 25 17.61 2.95 0 0 -30 173.78 3.44 1 0 -35 -0.21 2.77 2 -1 -30 56.11 2.65 3 -2 -19 1223.74 7.51 3 -2 -10 320.26 5.09 3 5 25 248.34 4.49 4 -2 -27 80.22 2.87 5 -2 -29 0.05 1.98 6 -2 -31 9.18 3.34 -9 9 -9 -0.14 4.45 -8 8 -1 -1.21 2.62 -8 9 4 220.90 4.47 -6 5 -2 97.67 4.11 -6 8 13 59.44 2.39 -6 9 15 0.44 3.03 -5 8 17 63.69 2.48 -4 3 -31 111.26 3.61 -4 4 7 10.96 1.89 -3 8 22 39.52 3.13 -2 1 -27 180.27 3.75 -2 2 -37 1.86 3.37 -1 0 -22 237.89 4.12 -1 0 -10 123.14 3.97 -1 1 -35 3.09 2.85 -1 5 21 398.35 4.21 -1 6 23 1.76 1.89 0 1 8 9649.04 29.14 0 2 13 -0.95 2.55 0 4 20 3802.43 12.39 0 6 24 575.87 5.19 1 -1 -25 2.00 1.76 1 3 19 92.41 2.79 1 6 25 33.34 3.31 2 3 20 830.61 6.41 3 -2 -22 348.31 4.07 3 -1 -35 71.57 3.50 3 3 21 29.37 2.36 3 4 23 43.11 2.93 4 -2 -3 181.89 5.22 5 1 16 1088.09 8.92 7 1 15 144.22 4.41 10 -2 -6 11.76 3.95 -8 7 -21 80.51 8.42 -3 3 6 644.48 7.30 -3 6 18 15.61 2.08 -3 7 20 638.95 5.35 -2 2 5 1.66 2.95 -2 4 15 399.19 4.50 -1 3 14 127.82 3.46 0 0 -33 1.92 2.57 0 5 22 291.38 3.58 1 4 21 386.67 4.65 1 5 23 -0.43 2.65 2 -1 -33 239.78 3.93 2 1 13 4969.74 18.36 2 4 22 54.62 2.71 2 5 24 554.27 5.00 3 -2 -25 66.07 3.07 4 -2 -30 31.99 2.87 5 -2 -32 211.21 3.49 6 -3 -18 18.95 2.64 6 -3 -15 279.98 4.37 6 0 12 79.37 3.97 7 -3 -20 621.11 5.71 7 -3 -17 205.72 3.45 7 -3 -14 182.35 3.49 7 2 17 1.49 3.40 8 -3 -19 37.46 3.13 8 -3 -16 705.27 6.33 8 -3 -13 2.28 2.57 -8 10 6 83.40 3.17 -7 8 6 41.35 2.89 -5 4 -33 6.99 3.13 -5 6 10 186.99 3.49 -4 3 -1 1414.96 14.96 -4 6 14 48.25 2.82 -4 9 20 606.22 5.39 -3 2 -32 645.15 5.97 -3 4 11 189.51 3.58 -2 1 -30 59.90 2.97 -2 8 23 1.30 2.49 -1 0 -25 0.24 1.83 1 -1 -28 340.98 4.00 1 0 -38 42.33 2.65 3 -2 -28 669.36 5.28 3 -2 -7 218.69 4.56 3 1 14 369.83 5.42 5 2 18 47.51 2.95 5 3 20 1074.61 7.83 6 -3 -21 33.12 2.60 6 -3 -12 608.64 6.28 7 -3 -23 41.98 2.37 7 -3 -11 54.98 2.57 8 -3 -22 49.90 3.30 8 -3 -10 49.23 3.33 8 -1 6 35.76 6.02 8 1 13 10.85 3.85 9 -3 -18 32.39 3.24 9 -3 -15 32.39 3.01 -7 7 1 2.26 2.53 -7 9 8 267.55 4.75 -6 7 8 779.08 6.35 -5 5 5 0.48 2.33 -4 3 -34 11.65 3.29 -4 7 16 346.56 4.29 -4 8 18 150.52 3.38 -3 2 -2 1579.05 22.72 -2 3 10 302.69 4.52 -2 5 17 1210.47 6.99 -2 6 19 101.95 2.94 -2 7 21 5.53 2.37 -1 0 -28 336.67 4.54 -1 1 -38 29.13 3.50 -1 2 9 3658.97 15.72 1 -1 -31 -0.93 2.49 2 -2 -17 -2.34 2.53 2 -1 -36 262.63 5.23 4 -2 -33 162.49 3.72 5 -3 -19 121.90 3.35 5 -3 -16 994.93 7.26 6 -3 -24 881.91 6.12 7 -3 -26 81.70 3.48 8 -3 -25 288.84 4.08 9 -3 -12 172.33 4.20 9 -2 -1 130.24 6.01 -8 8 -4 282.34 5.40 -8 9 1 114.23 3.90 -7 6 -7 102.87 4.93 -7 10 10 5.28 2.79 -6 6 3 2.38 2.45 -6 8 10 100.54 3.33 -6 9 12 131.47 3.65 -6 10 14 81.02 3.32 -5 7 12 1287.13 7.53 -5 8 14 92.15 3.18 -5 9 16 522.58 4.79 -3 2 -35 68.41 3.28 -2 1 -33 234.00 3.99 -1 4 16 556.37 5.42 -1 7 22 102.72 3.15 0 -1 -20 4027.76 13.77 0 -1 -17 -4.26 2.56 0 0 -36 161.80 3.92 0 7 23 2.96 3.12 1 2 14 137.48 3.58 2 -2 -23 -0.29 2.64 2 -2 -20 880.50 6.36 2 -2 -14 1287.75 8.48 3 -2 -31 75.61 3.03 4 4 21 16.97 3.02 5 -3 -25 76.50 2.74 5 -3 -22 119.98 2.89 5 -3 -13 86.15 3.27 6 -3 -27 11.43 2.13 6 -3 -9 783.03 7.54 7 -3 -29 0.01 3.35 7 -3 -8 1411.90 10.19 8 -2 1 47.95 4.99 -8 10 3 36.90 3.68 -5 3 -20 802.04 8.77 -5 3 -17 1187.89 12.23 -4 2 -21 286.73 5.11 -4 2 -18 59.90 3.42 -4 5 9 758.74 6.51 -3 5 13 96.58 3.10 -3 8 19 36.10 3.09 -1 0 -31 3.20 2.52 -1 0 -7 2.75 3.08 -1 5 18 73.90 2.99 -1 6 20 538.78 4.91 0 -1 -23 0.46 2.08 0 -1 -14 597.05 6.37 0 3 15 1.01 1.75 1 -1 -34 3.37 2.79 1 -1 -4 3641.04 22.44 2 -2 -26 31.22 2.64 2 6 23 2.23 2.38 3 0 9 -0.20 3.23 3 5 22 40.38 2.97 4 -2 -36 537.48 4.82 4 2 17 194.49 4.00 4 3 19 123.61 3.37 5 0 11 2.02 3.00 6 -3 -30 42.56 3.44 6 -1 7 606.29 12.90 8 -3 -7 144.35 4.39 9 -3 -9 6.06 3.15 -5 3 -23 413.75 6.13 -4 2 -24 1872.28 10.99 -4 2 -15 391.67 6.82 -4 9 17 49.00 3.23 -3 6 15 266.82 4.07 -3 7 17 199.70 3.56 0 -1 -26 98.29 2.66 0 6 21 -0.72 1.82 1 6 22 101.36 2.88 2 -2 -29 -0.57 2.44 2 -2 -11 1.41 1.96 2 2 15 382.01 4.80 2 5 21 6.53 2.64 3 -2 -34 46.54 2.42 3 2 16 1012.42 7.76 3 4 20 594.94 5.59 4 -3 -23 25.42 2.78 4 -3 -20 2964.14 11.22 4 -3 -17 35.71 2.83 5 -3 -28 316.11 3.85 5 -3 -10 269.99 4.82 6 1 14 32.57 2.91 6 3 18 0.23 2.88 10 -2 -3 23.47 4.88 -7 8 3 186.01 3.93 -5 3 -26 3.19 2.46 -5 3 -14 209.52 6.92 -5 4 -3 1034.69 12.58 -5 6 7 610.05 6.17 -4 2 -27 71.03 3.08 -4 4 4 2259.64 12.95 -3 1 -22 351.42 5.21 -3 1 -19 1130.63 8.65 -3 1 -16 3376.21 16.34 -2 1 -36 355.14 4.42 -2 4 12 593.20 5.84 -2 8 20 462.12 4.47 -1 0 -34 2.46 2.85 -1 8 21 103.56 3.73 0 -1 -29 -3.53 2.67 0 -1 -11 2.09 2.95 0 4 17 -2.09 2.04 0 5 19 0.63 1.90 1 -1 -37 -0.15 3.19 1 3 16 547.26 5.28 1 5 20 556.34 5.02 2 3 17 1191.10 7.89 2 4 19 99.49 3.16 3 3 18 15.43 2.43 4 -3 -26 223.57 3.72 4 -3 -14 367.17 4.92 4 0 10 1296.93 11.84 5 -3 -31 44.17 2.48 10 -3 -11 1.31 3.09 -8 9 -2 1.70 2.95 -7 7 -2 38.26 3.09 -7 9 5 157.00 3.63 -7 10 7 22.60 2.56 -6 4 -22 53.84 3.44 -6 4 -19 97.60 4.70 -6 5 -5 14.87 3.58 -6 7 5 70.09 3.16 -6 10 11 54.79 3.33 -5 9 13 10.30 2.91 -4 6 11 171.99 3.30 -4 7 13 68.55 2.94 -4 8 15 48.21 2.38 -3 1 -25 58.58 2.51 -3 9 18 43.94 3.48 -2 7 18 26.55 2.63 1 1 9 3506.91 16.93 1 4 18 73.73 2.47 2 -2 -32 285.53 3.73 3 -2 -37 141.26 3.28 3 -2 -4 6247.22 25.42 4 -3 -29 152.07 3.56 5 -3 -34 4.53 2.97 5 -2 1 2586.10 25.40 5 4 19 13.86 3.05 6 -3 -6 176.40 4.48 6 -2 2 638.56 16.21 7 -3 -5 80.42 3.80 7 0 10 250.12 6.14 9 -1 4 192.71 10.73 -8 8 -7 1.69 3.12 -8 10 0 421.46 6.32 -6 4 -25 72.23 3.64 -6 8 7 145.73 3.61 -6 9 9 9.29 2.83 -5 3 -29 2.73 2.80 -5 7 9 299.21 4.40 -5 8 11 283.87 4.06 -4 2 -30 26.63 2.86 -3 1 -28 664.94 5.81 -3 4 8 1161.19 8.28 -2 0 -23 5.99 2.59 -2 0 -20 891.92 7.32 -2 5 14 227.66 3.99 -2 6 16 2793.29 10.55 -2 9 19 52.97 3.82 -1 0 -37 -0.77 3.15 -1 3 11 2951.98 12.67 -1 7 19 38.22 2.79 0 -1 -32 43.79 2.24 0 2 10 1028.93 8.46 0 7 20 1258.39 7.16 1 -2 -24 1647.60 8.41 1 -2 -21 304.93 4.43 1 7 21 97.03 2.99 2 -2 -35 0.67 2.66 2 -2 -8 1360.55 10.42 4 -3 -32 336.85 4.33 4 -3 -11 192.84 4.26 4 5 20 511.12 5.20 5 -3 -7 1449.88 10.61 8 -4 -21 22.64 2.83 9 -3 -6 171.95 5.06 -6 4 -28 201.44 4.71 -6 4 -16 2782.32 24.77 -6 6 0 1340.74 10.22 -5 5 2 513.74 6.58 -4 2 -12 538.01 9.44 -3 1 -31 69.87 3.21 -3 1 -13 4724.27 21.77 -3 8 16 671.47 5.50 -2 0 -26 22.68 2.20 -2 0 -17 0.48 2.67 0 -1 -35 1.12 2.97 1 -2 -27 166.34 3.63 1 -2 -18 221.09 3.76 2 6 20 450.70 4.96 3 -3 -27 2.14 2.59 3 -3 -24 1455.85 7.54 3 -3 -21 1.21 2.02 3 -3 -18 346.66 4.66 5 1 13 356.44 5.56 5 3 17 60.95 2.88 7 -4 -25 15.71 2.98 7 -4 -22 15.59 2.07 7 -4 -19 119.26 3.43 7 1 12 296.40 5.67 7 2 14 18.84 3.35 8 -4 -24 182.80 3.66 8 -4 -18 128.24 3.57 9 -4 -20 558.33 5.87 -5 3 -32 182.79 4.46 -5 10 12 192.56 4.16 -4 2 -33 145.05 3.96 -4 9 14 83.49 3.30 -3 3 3 -0.04 2.95 -2 0 -29 -2.17 1.82 -1 4 13 88.72 3.38 -1 6 17 60.42 2.44 0 6 18 27.05 2.78 1 -2 -30 65.68 2.78 1 -2 -15 871.79 7.28 1 6 19 42.36 2.83 3 -3 -30 58.99 3.09 3 -3 -15 3.97 2.49 3 5 19 39.37 3.17 4 -3 -35 36.46 2.65 4 4 18 129.25 3.54 6 -4 -26 104.91 3.25 6 -4 -23 10.11 1.85 6 -4 -20 1178.25 7.48 7 -4 -28 210.39 3.68 7 -4 -16 328.91 4.33 8 -4 -15 45.42 3.12 8 -3 -4 505.59 8.02 9 -4 -17 51.34 3.48 10 -3 -8 176.83 5.17 -7 8 0 978.15 7.93 -7 10 4 270.54 4.72 -6 4 -31 13.46 3.58 -6 10 8 741.50 6.19 -4 5 6 239.82 4.54 -3 1 -34 56.48 3.34 -3 5 10 247.13 3.78 -3 6 12 583.83 5.56 -3 7 14 163.01 3.16 -2 0 -32 287.86 4.32 -2 0 -14 1244.99 9.99 -2 3 7 198.72 4.10 -2 8 17 249.60 3.58 -1 -1 -24 1607.48 8.81 -1 -1 -21 300.04 4.65 -1 5 15 143.27 3.01 -1 8 18 41.87 3.22 0 -1 -38 37.35 3.49 0 -1 -8 9999.00 29.95 0 8 19 0.34 2.98 1 -2 -33 230.99 3.87 2 1 10 279.25 5.40 3 -3 -33 -1.88 2.94 4 -1 5 156.51 8.58 5 -1 6 242.89 8.50 6 -4 -29 114.75 2.97 6 -4 -17 192.71 3.53 7 -4 -13 67.23 3.24 9 -4 -14 91.10 3.45 -8 9 -5 0.06 2.97 -7 6 -10 3.11 3.64 -7 9 2 53.27 2.52 -5 9 10 22.39 2.82 -4 8 12 497.85 4.82 -4 10 13 27.25 3.48 -3 9 15 34.56 2.95 -1 -1 -30 58.22 2.84 -1 -1 -27 153.34 3.22 -1 -1 -18 226.18 4.48 0 3 12 1290.34 8.44 0 5 16 523.32 5.15 1 2 11 2807.02 13.05 1 5 17 59.77 3.07 2 5 18 28.47 2.07 2 7 19 62.14 3.48 3 4 17 186.68 3.68 4 -3 -8 1191.42 9.15 4 2 14 38.15 2.93 4 3 16 302.12 4.16 5 -4 -27 5.76 2.75 5 -4 -24 541.15 4.88 5 -4 -21 558.76 5.15 5 -4 -18 242.16 3.98 6 -4 -32 213.81 3.64 6 -4 -14 44.06 2.95 6 3 15 0.89 2.98 8 -4 -12 465.17 5.80 8 0 8 266.06 6.67 8 1 10 6.96 3.71 -8 7 -18 52.32 7.56 -8 8 -10 9.28 3.65 -8 10 -3 21.26 3.27 -7 5 -24 541.28 9.61 -7 7 -5 -1.68 3.34 -6 7 2 236.47 4.14 -6 8 4 719.16 6.43 -6 9 6 13.69 2.08 -5 6 4 2038.18 10.90 -5 8 8 371.29 4.66 -4 6 8 184.36 4.07 -4 7 10 207.66 3.78 -3 1 -37 135.44 4.20 -2 0 -35 -0.16 2.17 -2 7 15 114.90 2.65 -2 9 16 538.06 5.18 -1 -1 -33 223.39 3.80 -1 2 6 387.25 6.15 0 1 5 1.98 5.23 0 4 14 1357.50 7.93 1 -2 -36 334.57 4.22 1 -2 -12 1417.67 9.21 1 7 18 51.91 3.24 2 -3 -28 636.12 5.29 2 -3 -25 63.32 3.07 2 -3 -22 333.68 4.54 2 4 16 2623.98 10.87 3 -3 -36 540.74 4.92 3 -3 -12 1599.40 9.42 3 6 18 26.67 3.37 4 -2 0 235.12 7.75 5 -4 -33 46.21 3.29 5 -4 -30 36.62 2.30 -7 5 -27 34.71 4.40 -5 7 6 100.29 3.22 -3 8 13 5.53 2.52 -2 2 2 473.34 8.69 -2 4 9 287.57 4.60 -2 6 13 424.31 4.84 -1 -1 -15 875.29 7.79 -1 7 16 510.93 4.62 0 -2 -25 2.73 2.54 0 7 17 0.59 1.94 1 3 13 91.66 3.32 1 4 15 152.56 3.21 2 -3 -31 69.86 3.03 2 -3 -19 1122.36 7.02 2 2 12 534.12 6.22 2 3 14 203.56 4.16 3 2 13 75.94 3.39 3 3 15 245.65 3.94 4 -4 -25 1.31 2.51 4 5 17 39.24 2.97 5 -4 -15 160.30 3.84 5 4 16 429.03 5.24 6 -3 -3 22.16 3.48 6 0 9 -1.30 3.03 7 -4 -10 209.04 4.33 9 -4 -11 74.94 3.55 9 0 6 84.94 5.60 -7 5 -21 8.33 3.79 -7 10 1 6.52 3.34 -5 10 9 57.52 2.70 -4 9 11 83.96 3.09 -2 5 11 5.16 2.03 -1 -1 -36 339.00 4.25 0 -2 -31 -4.35 2.75 0 -2 -28 510.76 4.79 0 -2 -22 207.29 3.73 2 -3 -34 45.46 3.17 2 -3 -16 3188.80 12.45 2 6 17 229.59 4.01 4 -4 -31 0.96 2.90 4 -4 -28 1267.72 6.97 4 -4 -22 602.15 5.22 4 -4 -19 4.42 2.83 5 -3 -4 2404.13 15.47 6 -4 -11 163.38 4.25 10 -4 -13 29.32 3.68 -7 8 -3 237.41 4.68 -7 9 -1 121.79 3.72 -6 10 5 43.07 3.01 -4 4 1 1.03 3.05 -3 1 -10 267.96 7.12 -3 4 5 153.08 4.36 -3 7 11 55.04 3.04 -2 0 -11 -1.28 3.09 -2 8 14 20.05 2.04 -1 6 14 175.30 3.16 -1 8 15 15.11 3.01 0 -2 -34 82.53 3.47 0 -2 -19 -5.12 2.01 0 8 16 195.81 4.10 1 6 16 475.81 4.88 2 -3 -37 130.90 3.96 2 -2 -5 0.57 2.43 3 5 16 627.43 5.63 4 -4 -34 61.37 2.78 6 1 11 16.46 2.44 7 -5 -27 176.08 3.82 7 -3 -2 74.13 4.57 8 -5 -23 21.28 3.31 8 -4 -9 93.38 3.51 -8 9 -8 429.27 6.26 -8 10 -6 4.86 3.43 -6 6 -3 -1.88 2.92 -5 9 7 87.21 3.19 -4 8 9 92.62 3.16 -4 10 10 79.34 3.34 -3 9 12 156.07 3.17 -1 3 8 1497.34 9.79 0 -2 -37 -0.06 3.09 0 6 15 -2.46 1.96 1 -2 -9 3406.39 15.50 2 7 16 508.69 5.31 3 -3 -9 1.86 2.14 4 -4 -16 643.36 5.61 4 4 15 44.24 3.08 5 -4 -12 973.67 7.29 5 3 14 83.21 2.79 5 5 15 2.76 3.18 6 4 14 62.68 3.11 7 -5 -24 278.76 3.91 7 -5 -21 40.32 2.96 8 -5 -20 1063.70 7.45 10 -3 -5 33.18 4.21 -6 9 3 167.02 3.34 -5 5 -1 -0.31 2.60 -4 1 -29 149.21 3.83 -4 1 -26 199.93 4.18 -4 1 -23 18.52 2.71 -3 0 -30 54.91 3.36 -3 0 -27 -4.16 2.72 -3 0 -24 1422.49 8.95 -3 5 7 1435.98 8.87 -3 6 9 720.65 5.93 -3 10 11 4.27 3.30 -2 7 12 128.73 3.42 -2 9 13 69.39 2.63 -1 -1 -12 1401.41 10.27 -1 1 1 -0.27 2.27 -1 4 10 89.24 3.38 -1 5 12 31.92 2.20 -1 9 14 19.91 3.13 0 -2 -16 657.98 6.04 1 -3 -29 140.53 3.47 1 -3 -26 301.70 4.47 1 -3 -23 131.60 3.49 2 -3 -13 4440.78 15.09 2 5 15 131.16 3.35 3 -4 -32 334.11 4.38 3 -4 -29 142.55 3.01 3 -4 -26 198.83 3.20 3 -4 -23 19.21 2.89 6 -5 -31 38.78 3.67 6 -5 -28 200.11 3.50 6 -5 -25 24.71 2.18 6 -5 -22 13.60 2.96 7 -5 -18 47.07 3.02 7 2 11 27.95 3.24 8 -5 -17 57.68 3.20 9 -5 -19 16.42 2.61 9 -3 -3 100.24 5.16 10 -4 -10 61.91 4.29 -8 8 -13 2.00 3.66 -6 5 -8 809.16 12.19 -6 7 -1 262.55 4.83 -6 8 1 42.45 3.11 -5 2 -31 45.08 3.17 -5 2 -28 305.03 5.12 -5 2 -25 72.44 3.48 -5 8 5 362.23 4.61 -5 10 6 12.70 3.24 -4 1 -32 317.93 4.47 -4 3 -4 302.24 8.85 -4 5 3 517.79 6.41 -4 7 7 263.70 4.25 -3 0 -33 -0.21 2.99 -3 0 -21 4.90 2.69 -2 -1 -31 59.86 3.03 -2 -1 -28 623.76 5.76 -2 -1 -25 60.19 3.15 -1 7 13 70.66 2.85 0 5 13 0.07 2.04 1 -3 -35 65.22 3.43 1 -3 -32 587.21 4.99 1 -3 -20 1960.07 9.36 1 5 14 165.39 3.47 1 7 15 23.07 2.37 3 -4 -35 30.36 3.57 3 -4 -20 2780.36 10.74 3 4 14 164.21 3.77 3 6 15 26.95 3.12 4 -4 -13 -1.91 2.60 4 -3 -5 151.16 4.82 6 -5 -19 12.04 2.57 6 -4 -8 161.22 4.51 7 -4 -7 258.57 5.38 9 -5 -16 441.62 5.66 9 -4 -8 183.58 4.71 -7 10 -2 30.24 3.14 -6 10 2 80.48 3.49 -5 2 -34 1.91 3.11 -5 2 -22 107.06 4.32 -5 3 -11 3.26 5.57 -5 6 1 60.15 3.48 -5 7 3 194.53 4.02 -4 1 -35 32.71 2.77 -4 1 -20 2708.12 14.14 -4 6 5 54.82 3.25 -4 9 8 206.80 3.68 -3 0 -36 566.55 5.97 -3 8 10 45.38 2.31 -2 -1 -34 54.20 3.28 -2 -1 -22 327.94 4.95 -1 0 -4 3859.95 29.68 0 2 7 6.52 3.72 0 7 14 12.94 2.15 1 8 14 22.09 3.58 4 3 13 64.56 3.17 4 5 14 84.71 3.42 5 -5 -32 4.51 3.46 5 -5 -29 0.80 2.11 5 -5 -26 99.14 2.61 5 -5 -23 -2.97 2.53 5 0 8 2863.31 17.57 5 1 10 174.08 4.97 6 3 12 110.74 3.70 7 -5 -15 426.02 5.16 -7 7 -8 73.23 3.65 -7 9 -4 82.40 3.51 -2 -1 -37 90.43 4.28 -2 6 10 150.97 3.25 -2 8 11 8.82 2.69 -1 -2 -32 575.00 5.27 -1 -2 -29 149.27 3.43 -1 -2 -26 299.35 4.52 0 -2 -13 -0.10 3.12 0 3 9 -2.17 2.94 0 4 11 1.95 1.90 0 8 13 -2.11 2.92 1 -3 -17 230.41 4.26 1 4 12 16.58 2.88 2 4 13 380.10 4.89 2 6 14 19.74 2.83 3 -4 -17 30.49 2.32 3 -2 -1 1132.50 14.10 5 -5 -20 1215.77 7.49 5 -4 -9 632.51 6.62 5 4 13 9.09 2.72 6 -5 -16 1008.91 7.30 7 1 9 23.65 2.98 8 -5 -14 91.43 3.61 -8 9 -11 17.21 3.41 -7 8 -6 22.73 2.90 -6 3 -30 43.12 3.67 -6 3 -27 11.19 3.04 -5 4 -6 274.55 7.62 -5 9 4 147.91 3.66 -4 10 7 6.70 2.52 -3 0 -18 321.66 5.30 -3 7 8 1311.35 7.71 -3 9 9 9.04 2.04 -2 -1 -19 1078.43 8.05 -2 3 4 5905.83 21.20 -2 5 8 1088.87 7.63 -1 -2 -35 72.56 3.60 -1 -2 -23 136.24 3.71 -1 6 11 583.46 5.45 -1 8 12 450.09 4.37 0 -1 -5 3.21 5.85 1 1 6 395.17 7.13 1 6 13 62.72 2.88 2 -4 -33 157.89 3.73 2 -4 -30 27.92 2.24 2 -4 -27 72.79 2.57 2 -4 -24 1702.65 8.50 2 -3 -10 262.15 4.76 3 3 12 545.31 5.95 4 -5 -30 35.83 3.05 4 -5 -27 15.59 2.79 4 2 11 166.76 4.29 4 6 13 21.71 3.41 8 -4 -6 138.96 4.46 9 -5 -13 12.44 2.82 10 -5 -15 6.65 3.66 -6 3 -24 799.65 9.41 -6 9 0 730.16 6.33 -5 2 -19 103.01 4.52 -4 8 6 138.36 3.11 -3 10 8 181.97 3.52 -2 4 6 140.75 4.10 -2 9 10 3.49 2.09 -1 9 11 17.73 2.38 0 -3 -30 14.34 2.65 0 6 12 2515.44 10.00 1 3 10 86.57 3.46 2 -4 -36 491.30 4.74 2 -4 -21 248.30 4.25 2 3 11 7.80 2.65 2 7 13 60.45 3.05 3 -4 -14 312.21 4.77 3 -3 -6 548.02 7.00 3 5 13 2.99 2.67 4 -5 -33 47.89 2.72 4 -5 -24 486.91 4.63 5 -5 -17 3.51 2.85 5 5 12 149.38 4.14 7 -1 5 67.39 5.11 7 0 7 -1.25 2.99 -7 6 -13 63.55 4.90 -7 10 -5 32.02 3.45 -5 10 3 69.89 2.85 -4 1 -17 31.52 3.23 -3 3 0 2606.10 17.00 -2 7 9 790.11 6.25 -1 -2 -20 1929.05 9.66 0 -3 -36 485.77 5.31 0 -3 -33 0.59 2.17 0 -3 -27 2.31 2.01 0 -3 -24 804.71 6.24 1 -3 -14 128.67 3.82 1 2 8 1507.81 10.40 3 0 6 517.65 9.23 3 2 10 247.95 4.75 4 -5 -21 545.11 5.39 4 -4 -10 1157.22 8.14 4 0 7 1.78 2.70 4 4 12 427.47 5.07 6 -5 -13 325.45 4.75 6 4 11 36.77 2.80 7 -6 -26 19.23 2.59 7 -5 -12 1196.75 8.31 8 -6 -22 5.09 3.21 8 -5 -11 226.98 4.44 8 -3 -1 212.06 8.11 8 1 7 137.99 4.51 -6 8 -2 41.88 2.96 -6 10 -1 61.60 3.25 -5 8 2 48.85 2.53 -4 7 4 1873.32 9.45 -4 9 5 42.28 2.93 -3 6 6 170.14 3.42 -3 8 7 153.10 3.43 -2 -1 -16 3129.85 13.92 -1 -1 -9 3312.58 16.74 -1 5 9 71.66 3.24 -1 7 10 -1.23 2.70 0 7 11 5.44 2.51 1 7 12 443.60 4.39 1 8 11 19.25 3.25 2 -4 -18 51.03 3.33 2 2 9 295.04 5.20 2 5 12 106.23 3.53 3 -5 -31 35.89 2.96 3 6 12 150.06 3.72 5 3 11 230.70 4.23 6 -6 -27 -0.35 3.21 7 -6 -23 75.37 2.69 10 -4 -7 6.41 4.36 -8 8 -16 195.13 6.02 -6 6 -6 1031.26 9.92 -6 7 -4 2479.54 12.80 -4 2 -9 278.61 11.30 -4 10 4 541.11 5.26 -3 0 -15 -0.02 2.88 -3 5 4 2266.45 11.45 -2 0 -8 1203.32 12.50 -1 -2 -17 225.16 4.37 0 -3 -21 2.63 2.28 0 5 10 290.68 4.51 1 -4 -34 13.93 3.01 1 -4 -31 90.85 3.36 1 -4 -28 1080.41 6.66 1 -2 -6 377.16 6.33 1 5 11 525.96 5.54 2 1 7 190.41 4.72 3 -5 -34 2.71 2.50 3 -5 -28 293.45 3.83 3 -5 -25 59.62 3.13 3 7 11 1.30 3.28 4 -5 -18 224.76 3.65 5 -5 -14 21.86 2.46 6 -6 -24 550.23 5.00 7 -6 -20 210.18 4.00 8 -6 -19 30.87 2.50 9 -6 -18 -0.25 3.01 10 -5 -12 165.25 4.79 -8 9 -14 26.61 3.78 -7 9 -7 8.10 2.74 -6 3 -21 26.33 3.74 -5 7 0 1258.78 8.36 -5 9 1 36.65 3.24 -3 -1 -32 320.54 4.66 -3 -1 -29 133.27 3.62 -3 4 2 1239.06 9.72 -3 9 6 155.90 3.14 -3 10 5 29.01 3.32 -2 8 8 642.48 5.15 -1 4 7 1289.01 8.54 -1 8 9 137.07 3.29 0 -2 -10 905.58 7.91 0 8 10 8.26 2.21 0 9 9 1.68 3.00 1 -4 -25 401.22 4.69 1 -1 -1 1.43 1.77 2 6 11 14.70 2.71 3 -5 -22 117.15 3.51 3 -4 -11 162.98 4.18 3 4 11 46.16 3.26 4 5 11 63.69 3.20 5 -6 -31 33.36 2.73 5 -6 -28 192.54 4.03 5 -4 -6 213.34 4.69 6 -6 -21 0.01 2.71 6 -4 -5 44.42 3.43 7 2 8 231.51 4.79 9 -5 -10 21.43 2.96 -7 4 -29 0.24 3.85 -7 8 -9 129.73 4.16 -6 9 -3 89.43 3.49 -5 5 -4 637.23 8.03 -5 6 -2 86.89 3.71 -5 10 0 193.64 4.06 -4 0 -34 52.55 3.72 -4 0 -31 0.01 2.15 -4 0 -28 1213.07 8.51 -4 4 -2 125.16 4.87 -4 6 2 565.74 5.74 -3 -1 -35 22.74 2.70 -3 -1 -26 196.19 4.12 -2 -2 -36 481.10 5.42 -2 -2 -33 149.83 3.86 -2 -2 -30 36.00 3.06 -2 6 7 8.01 2.24 -2 9 7 6.48 2.21 -2 10 6 3.67 2.51 -1 9 8 396.40 4.29 0 -3 -18 220.55 4.37 1 -4 -22 190.59 4.00 2 -4 -15 358.07 4.89 4 -5 -15 140.23 3.87 4 6 10 54.39 3.57 5 -6 -25 24.38 2.27 5 4 10 24.69 2.83 6 -5 -10 161.52 4.10 6 1 8 693.96 7.73 6 3 9 7.39 2.79 7 -6 -17 39.42 3.20 7 -5 -9 257.60 4.82 7 -4 -4 1728.00 13.53 8 -6 -16 283.42 4.53 8 0 5 0.55 3.21 9 -4 -5 42.03 4.01 -7 7 -11 4.93 2.81 -7 10 -8 179.57 4.18 -6 10 -4 503.04 5.60 -5 1 -33 36.67 3.69 -5 1 -30 33.18 3.24 -4 0 -25 1.82 2.69 -4 5 0 5631.52 19.37 -4 8 3 137.12 3.18 -3 7 5 71.48 2.77 -2 -2 -27 67.11 2.69 -1 -3 -34 17.97 2.96 -1 -3 -31 93.12 3.16 -1 2 3 345.65 6.93 -1 3 5 5317.16 18.75 -1 6 8 761.75 6.15 0 4 8 1901.39 9.88 0 6 9 -0.87 2.85 1 -3 -11 2421.00 11.58 1 6 10 2.33 2.07 2 -5 -32 173.31 4.00 2 -5 -29 0.09 2.66 2 -3 -7 196.36 4.85 2 4 10 149.01 3.82 2 7 10 2.01 2.13 3 -5 -19 118.63 3.55 4 -6 -32 181.35 3.96 4 3 10 176.66 3.69 5 -6 -22 11.94 2.24 5 2 9 266.46 4.82 6 -6 -18 365.29 4.68 8 2 6 68.59 3.99 9 -6 -15 -0.37 2.85 -2 -2 -24 1707.69 8.84 -1 -3 -28 1024.01 6.57 1 4 9 60.61 2.56 4 -6 -29 124.50 3.09 4 -4 -7 1.58 2.07 5 -5 -11 -2.10 2.24 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 66772 _shelx_res_file ; TITL Li-Na-SO4 293K in R3c Na3_Li_2SO4_6H2O-296K.res created by SHELXL-2018/3 at 13:17:44 on 01-Jul-2021 CELL 0.71073 8.457 8.457 30.3317 90.000 90.000 120.000 ZERR 6.000 0.0074 0.0074 0.0307 0.000 0.000 0.000 LATT -3 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SYMM -Y, -X, 1/2+Z SYMM -X+Y, Y, 1/2+Z SYMM X, X-Y, 1/2+Z SFAC Li Na S O H UNIT 6 18 12 84 72 OMIT -3 55 L.S. 12 ACTA BOND FMAP 2 PLAN 1 DFIX 0.82 0.01 O6 H6B O6 H6A DFIX 0.82 0.01 O5 H5B O5 H5A WGHT 0.077100 1.367500 EXTI 0.005429 FVAR 0.39524 MOLE 1 LI1 1 0.666667 0.333333 0.153883 10.33333 0.02726 0.02726 = 0.02452 0.00000 0.00000 0.01363 NA1 2 0.235271 0.267202 0.060610 11.00000 0.02984 0.03306 = 0.02846 0.00650 0.00577 0.01671 S1 3 0.666667 0.333333 0.043009 10.33333 0.01879 0.01879 = 0.01267 0.00000 0.00000 0.00939 S2 3 0.333333 0.666667 0.125724 10.33333 0.01734 0.01734 = 0.01606 0.00000 0.00000 0.00867 O1 4 0.391226 0.538737 0.109175 11.00000 0.03122 0.02645 = 0.02662 -0.00455 -0.00239 0.01853 O2 4 0.518726 0.362155 0.026431 11.00000 0.02614 0.03598 = 0.02966 0.00403 0.00115 0.01891 O3 4 0.666667 0.333333 0.090597 10.33333 0.04837 0.04837 = 0.01274 0.00000 0.00000 0.02418 O4 4 0.333333 0.666667 0.174474 10.33333 0.02912 0.02912 = 0.01683 0.00000 0.00000 0.01456 O5 4 0.145415 0.429830 0.009604 11.00000 0.02650 0.02265 = 0.02711 -0.00054 0.00031 0.01182 H5A 5 0.058664 0.439709 0.017662 11.00000 0.03451 H5B 5 0.096241 0.353739 -0.009892 11.00000 0.03933 O6 4 -0.030231 0.208315 0.101681 11.00000 0.03508 0.02759 = 0.02434 0.00080 0.00131 0.01557 H6B 5 -0.001025 0.316588 0.100633 11.00000 0.04702 H6A 5 -0.030236 0.172966 0.126825 11.00000 0.04226 HKLF 4 REM Li-Na-SO4 293K in R3c REM wR2 = 0.1052, GooF = S = 1.113, Restrained GooF = 1.109 for all data REM R1 = 0.0378 for 695 Fo > 4sig(Fo) and 0.0400 for all 730 data REM 78 parameters refined using 5 restraints END WGHT 0.0799 1.1177 REM Highest difference peak 0.333, deepest hole -0.469, 1-sigma level 0.080 Q1 1 0.4491 0.6573 0.1246 11.00000 0.05 0.33 ; _shelx_res_checksum 65249 loop_ _space_group_symop_operation_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+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+2/3, x-y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 'x+1/3, x-y+2/3, z+7/6' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Li Li1 0.666667 0.333333 0.1539(4) 0.026(3) Uani d 1 . . Na Na1 0.2353(3) 0.2672(3) 0.06061(9) 0.0300(5) Uani d 1 . . S S1 0.666667 0.333333 0.04301(5) 0.0167(4) Uani d 1 . . S S2 0.333333 0.666667 0.12572(5) 0.0169(4) Uani d 1 . . O O1 0.3912(5) 0.5387(4) 0.10917(11) 0.0263(7) Uani d 1 . . O O2 0.5187(4) 0.3622(5) 0.02643(11) 0.0291(7) Uani d 1 . . O O3 0.666667 0.333333 0.0906(2) 0.0365(18) Uani d 1 . . O O4 0.333333 0.666667 0.1745(2) 0.0250(13) Uani d 1 . . O O5 0.1454(5) 0.4298(4) 0.00960(11) 0.0256(7) Uani d 1 . . H H5A 0.059(6) 0.440(9) 0.018(2) 0.035(17) Uiso d 1 . . H H5B 0.096(9) 0.354(8) -0.0099(18) 0.039(16) Uiso d 1 . . O O6 -0.0302(5) 0.2083(4) 0.10168(12) 0.0290(7) Uani d 1 . . H H6B -0.001(11) 0.317(3) 0.101(3) 0.05(2) Uiso d 1 . . H H6A -0.030(11) 0.173(10) 0.1268(10) 0.042(18) Uiso d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Li1 0.027(4) 0.027(4) 0.025(7) 0.014(2) 0.000 0.000 Na1 0.0298(9) 0.0331(10) 0.0285(9) 0.0167(8) 0.0058(7) 0.0065(7) S1 0.0188(6) 0.0188(6) 0.0127(8) 0.0094(3) 0.000 0.000 S2 0.0173(6) 0.0173(6) 0.0161(9) 0.0087(3) 0.000 0.000 O1 0.0312(17) 0.0265(16) 0.0266(16) 0.0185(14) -0.0024(12) -0.0045(12) O2 0.0261(17) 0.0360(17) 0.0297(15) 0.0189(14) 0.0011(12) 0.0040(13) O3 0.048(3) 0.048(3) 0.013(3) 0.0242(15) 0.000 0.000 O4 0.029(2) 0.029(2) 0.017(3) 0.0146(11) 0.000 0.000 O5 0.0265(16) 0.0226(15) 0.0271(14) 0.0118(13) 0.0003(11) -0.0005(10) O6 0.0351(19) 0.0276(18) 0.0243(15) 0.0156(16) 0.0013(12) 0.0008(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O3 Li1 O5 . 18_554 110.3(4) ? O3 Li1 O5 . 16_654 110.3(4) ? O5 Li1 O5 18_554 16_654 108.6(4) ? O3 Li1 O5 . 17_544 110.3(4) ? O5 Li1 O5 18_554 17_544 108.6(4) ? O5 Li1 O5 16_654 17_544 108.6(4) ? O3 Li1 Na1 . 16_654 126.13(16) ? O5 Li1 Na1 18_554 16_654 118.8(5) ? O5 Li1 Na1 16_654 16_654 34.45(19) ? O5 Li1 Na1 17_544 16_654 74.2(2) ? O3 Li1 Na1 . 17_544 126.13(16) ? O5 Li1 Na1 18_554 17_544 74.2(2) ? O5 Li1 Na1 16_654 17_544 118.8(5) ? O5 Li1 Na1 17_544 17_544 34.45(19) ? Na1 Li1 Na1 16_654 17_544 88.8(2) ? O3 Li1 Na1 . 18_554 126.13(16) ? O5 Li1 Na1 18_554 18_554 34.45(19) ? O5 Li1 Na1 16_654 18_554 74.2(2) ? O5 Li1 Na1 17_544 18_554 118.8(5) ? Na1 Li1 Na1 16_654 18_554 88.8(2) ? Na1 Li1 Na1 17_544 18_554 88.8(2) ? O2 Na1 O6 . 3 94.56(13) ? O2 Na1 O6 . . 171.91(15) ? O6 Na1 O6 3 . 87.53(17) ? O2 Na1 O5 . . 94.58(13) ? O6 Na1 O5 3 . 162.10(14) ? O6 Na1 O5 . . 85.57(14) ? O2 Na1 O1 . . 88.07(14) ? O6 Na1 O1 3 . 104.17(14) ? O6 Na1 O1 . . 83.84(12) ? O5 Na1 O1 . . 91.50(13) ? O2 Na1 O4 . 10_554 103.02(15) ? O6 Na1 O4 3 10_554 85.33(14) ? O6 Na1 O4 . 10_554 84.92(14) ? O5 Na1 O4 . 10_554 77.62(14) ? O1 Na1 O4 . 10_554 164.92(11) ? O2 Na1 Na1 . 3 101.59(12) ? O6 Na1 Na1 3 3 39.20(10) ? O6 Na1 Na1 . 3 84.96(9) ? O5 Na1 Na1 . 3 123.52(10) ? O1 Na1 Na1 . 3 142.12(9) ? O4 Na1 Na1 10_554 3 46.12(9) ? O2 Na1 Na1 . 2 149.12(10) ? O6 Na1 Na1 3 2 85.24(9) ? O6 Na1 Na1 . 2 38.80(10) ? O5 Na1 Na1 . 2 79.04(11) ? O1 Na1 Na1 . 2 122.00(10) ? O4 Na1 Na1 10_554 2 46.12(9) ? Na1 Na1 Na1 3 2 60.0 ? O2 Na1 Li1 . 10_564 72.81(11) ? O6 Na1 Li1 3 10_564 167.34(12) ? O6 Na1 Li1 . 10_564 104.87(13) ? O5 Na1 Li1 . 10_564 27.04(10) ? O1 Na1 Li1 . 10_564 75.20(18) ? O4 Na1 Li1 10_554 10_564 98.10(19) ? Na1 Na1 Li1 3 10_564 142.67(16) ? Na1 Na1 Li1 2 10_564 105.96(7) ? O3 S1 O2 . . 109.90(16) ? O3 S1 O2 . 2_655 109.90(16) ? O2 S1 O2 . 2_655 109.04(16) ? O3 S1 O2 . 3_665 109.90(16) ? O2 S1 O2 . 3_665 109.04(16) ? O2 S1 O2 2_655 3_665 109.04(16) ? O4 S2 O1 . 3_565 109.82(15) ? O4 S2 O1 . 2_665 109.82(15) ? O1 S2 O1 3_565 2_665 109.13(15) ? O4 S2 O1 . . 109.82(15) ? O1 S2 O1 3_565 . 109.12(15) ? O1 S2 O1 2_665 . 109.12(15) ? S2 O1 Na1 . . 131.4(2) ? S1 O2 Na1 . . 126.6(2) ? S1 O3 Li1 . . 180.0 ? S2 O4 Na1 . 17_554 126.84(13) ? S2 O4 Na1 . 16_554 126.84(13) ? Na1 O4 Na1 17_554 16_554 87.75(19) ? S2 O4 Na1 . 18_554 126.84(13) ? Na1 O4 Na1 17_554 18_554 87.75(19) ? Na1 O4 Na1 16_554 18_554 87.75(19) ? Li1 O5 Na1 10_564 . 118.5(3) ? Na1 O6 Na1 2 . 102.00(15) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Li1 O3 . 1.920(15) ? Li1 O5 18_554 1.953(6) ? Li1 O5 16_654 1.953(6) ? Li1 O5 17_544 1.953(6) ? Li1 Na1 16_654 3.775(8) ? Li1 Na1 17_544 3.775(8) ? Li1 Na1 18_554 3.775(8) ? Na1 O2 . 2.354(4) ? Na1 O6 3 2.372(4) ? Na1 O6 . 2.392(4) ? Na1 O5 . 2.431(4) ? Na1 O1 . 2.481(4) ? Na1 O4 10_554 2.671(5) ? Na1 Na1 3 3.702(5) ? Na1 Na1 2 3.702(5) ? S1 O3 . 1.443(6) ? S1 O2 . 1.477(3) ? S1 O2 2_655 1.477(3) ? S1 O2 3_665 1.477(3) ? S2 O4 . 1.479(6) ? S2 O1 3_565 1.480(3) ? S2 O1 2_665 1.480(3) ? S2 O1 . 1.480(3) ? _cod_database_fobs_code 2243894