# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_ligt _shelx_title ' LiGt in Ia-3d' _shelx_refln_list_code 4 _shelx_F_calc_maximum 339.65 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.5795 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' 'y+3/4, x+1/4, -z+1/4' '-y+3/4, -x+3/4, -z+3/4' 'y+1/4, -x+1/4, z+3/4' '-y+1/4, x+3/4, z+1/4' 'x+3/4, z+1/4, -y+1/4' '-x+1/4, z+3/4, y+1/4' '-x+3/4, -z+3/4, -y+3/4' 'x+1/4, -z+1/4, y+3/4' 'z+3/4, y+1/4, -x+1/4' 'z+1/4, -y+1/4, x+3/4' '-z+1/4, y+3/4, x+1/4' '-z+3/4, -y+3/4, -x+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-x+1/2, y+1, -z+1' 'x+1, -y+1, -z+1/2' 'z+1/2, x+1/2, y+1/2' 'z+1, -x+1, -y+1/2' '-z+1, -x+1/2, y+1' '-z+1/2, x+1, -y+1' 'y+1/2, z+1/2, x+1/2' '-y+1/2, z+1, -x+1' 'y+1, -z+1, -x+1/2' '-y+1, -z+1/2, x+1' 'y+5/4, x+3/4, -z+3/4' '-y+5/4, -x+5/4, -z+5/4' 'y+3/4, -x+3/4, z+5/4' '-y+3/4, x+5/4, z+3/4' 'x+5/4, z+3/4, -y+3/4' '-x+3/4, z+5/4, y+3/4' '-x+5/4, -z+5/4, -y+5/4' 'x+3/4, -z+3/4, y+5/4' 'z+5/4, y+3/4, -x+3/4' 'z+3/4, -y+3/4, x+5/4' '-z+3/4, y+5/4, x+3/4' '-z+5/4, -y+5/4, -x+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' '-z, -x, -y' '-z-1/2, x-1/2, y' 'z-1/2, x, -y-1/2' 'z, -x-1/2, y-1/2' '-y, -z, -x' 'y, -z-1/2, x-1/2' '-y-1/2, z-1/2, x' 'y-1/2, z, -x-1/2' '-y-3/4, -x-1/4, z-1/4' 'y-3/4, x-3/4, z-3/4' '-y-1/4, x-1/4, -z-3/4' 'y-1/4, -x-3/4, -z-1/4' '-x-3/4, -z-1/4, y-1/4' 'x-1/4, -z-3/4, -y-1/4' 'x-3/4, z-3/4, y-3/4' '-x-1/4, z-1/4, -y-3/4' '-z-3/4, -y-1/4, x-1/4' '-z-1/4, y-1/4, -x-3/4' 'z-1/4, -y-3/4, -x-1/4' 'z-3/4, y-3/4, x-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'x+1/2, -y, z' '-x, y, z+1/2' '-z+1/2, -x+1/2, -y+1/2' '-z, x, y+1/2' 'z, x+1/2, -y' 'z+1/2, -x, y' '-y+1/2, -z+1/2, -x+1/2' 'y+1/2, -z, x' '-y, z, x+1/2' 'y, z+1/2, -x' '-y-1/4, -x+1/4, z+1/4' 'y-1/4, x-1/4, z-1/4' '-y+1/4, x+1/4, -z-1/4' 'y+1/4, -x-1/4, -z+1/4' '-x-1/4, -z+1/4, y+1/4' 'x+1/4, -z-1/4, -y+1/4' 'x-1/4, z-1/4, y-1/4' '-x+1/4, z+1/4, -y-1/4' '-z-1/4, -y+1/4, x+1/4' '-z+1/4, y+1/4, -x-1/4' 'z+1/4, -y-1/4, -x+1/4' 'z-1/4, y-1/4, x-1/4' _cell_length_a 11.2660 _cell_length_b 11.2660 _cell_length_c 11.2660 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 1 2 6522.19 6560.27 22.46 o 0 2 2 12916.72 13093.51 56.25 o 1 2 3 5619.21 5646.29 14.52 o 2 3 3 30699.07 33190.96 95.05 o 0 0 4 109398.21 108866.52 876.71 o 0 2 4 41060.47 40265.04 120.77 o 2 2 4 9425.21 7333.46 26.25 o 1 3 4 10762.15 12159.38 28.14 o 0 4 4 3056.69 3360.09 22.90 o 4 4 4 55631.08 56385.59 274.01 o 1 2 5 1909.94 2136.64 8.23 o 2 3 5 1214.25 1403.23 6.85 o 1 4 5 40.75 31.30 1.50 o 3 4 5 991.34 1055.38 6.04 o 2 5 5 922.18 876.58 8.13 o 1 1 6 10227.54 11189.77 39.61 o 0 2 6 19364.08 20462.93 70.56 o 1 3 6 6021.95 6219.98 17.90 o 3 3 6 1985.48 1910.28 11.90 o 0 4 6 47384.33 46179.60 139.80 o 2 4 6 56644.02 56338.03 116.19 o 1 5 6 156.20 125.19 2.84 o 3 5 6 8311.68 8556.65 25.76 o 5 5 6 692.67 689.37 8.96 o 0 6 6 2915.62 2583.62 26.45 o 4 6 6 35018.86 33604.83 121.15 o 1 2 7 3795.13 3913.32 13.63 o 2 3 7 7961.09 8052.22 23.14 o 1 4 7 3390.17 3547.45 15.15 o 3 4 7 1304.68 1179.84 7.82 o 2 5 7 6001.96 6014.79 20.52 o 4 5 7 3002.88 2801.17 12.92 o 1 6 7 8742.85 8699.68 27.77 o 3 6 7 1691.23 1724.27 10.15 o 5 6 7 6.76 3.63 2.28 o 2 7 7 51.39 47.46 3.91 o 6 7 7 8292.17 8503.09 50.58 o 0 0 8 115360.25 112876.60 748.66 o 0 2 8 1219.56 1172.75 10.68 o 2 2 8 6225.15 6061.76 28.61 o 1 3 8 27.65 30.95 2.06 o 0 4 8 44834.24 43789.84 146.31 o 2 4 8 17761.38 17226.92 49.00 o 4 4 8 5056.45 5089.93 28.62 o 1 5 8 3628.01 3407.05 15.67 o 3 5 8 8390.75 8063.75 26.82 o 0 6 8 0.24 9.31 2.96 o 2 6 8 409.98 426.50 6.30 o 4 6 8 13029.60 12936.55 41.46 o 6 6 8 423.18 398.54 10.87 o 1 7 8 132.46 139.87 4.29 o 3 7 8 2457.09 2364.45 15.16 o 5 7 8 143.06 119.57 4.91 o 0 8 8 66045.89 64889.35 362.12 o 4 8 8 16925.79 16893.99 84.98 o 8 8 8 46780.47 47801.39 444.42 o 1 2 9 807.78 778.78 7.64 o 2 3 9 66.94 56.84 2.85 o 1 4 9 6135.54 5928.45 23.27 o 3 4 9 550.41 596.25 7.13 o 2 5 9 1199.09 1182.73 11.12 o 4 5 9 39.78 23.13 2.89 o 1 6 9 14.13 8.66 2.66 o 3 6 9 103.39 112.12 4.29 o 5 6 9 278.89 308.01 6.89 o 2 7 9 1820.55 1838.37 14.33 o 4 7 9 0.11 3.38 3.29 o 6 7 9 163.33 149.91 6.11 o 1 8 9 1641.38 1692.92 15.07 o 3 8 9 656.03 647.21 10.47 o 5 8 9 483.08 481.73 10.32 o 7 8 9 1.59 4.84 5.28 o 2 9 9 48.09 38.06 6.01 o 6 9 9 7175.86 7518.02 72.40 o 1 1 10 6914.43 6982.67 37.16 o 0 2 10 4139.54 3822.97 25.19 o 1 3 10 1049.50 988.08 10.56 o 3 3 10 1138.14 1129.37 15.84 o 0 4 10 21208.79 20866.31 92.30 o 2 4 10 26752.06 26808.97 82.77 o 1 5 10 46.07 56.43 3.80 o 3 5 10 8.03 7.40 3.02 o 5 5 10 161.44 175.48 8.69 o 0 6 10 287.26 261.45 11.24 o 2 6 10 650.53 669.96 10.61 o 4 6 10 14941.29 14859.15 56.05 o 1 7 10 186.84 182.25 6.26 o 3 7 10 1047.08 1080.87 14.05 o 5 7 10 1870.92 1991.23 19.61 o 7 7 10 112.79 106.80 10.82 o 0 8 10 193.30 198.59 10.09 o 2 8 10 717.10 728.38 12.52 o 4 8 10 13304.05 13317.53 61.59 o 6 8 10 1084.73 1117.53 21.93 o 1 9 10 1181.71 1248.06 18.37 o 3 9 10 1220.51 1266.38 17.91 o 5 9 10 1638.09 1699.38 23.84 o 7 9 10 962.90 975.32 21.84 o 9 9 10 69.69 33.00 12.36 o 0 10 10 12094.01 12515.23 152.87 o 4 10 10 16667.15 16817.92 150.26 o 8 10 10 253.11 204.86 18.77 o 1 2 11 822.60 888.35 10.93 o 2 3 11 2427.54 2472.91 17.90 o 1 4 11 634.95 606.95 10.08 o 3 4 11 9.16 10.04 3.38 o 2 5 11 2729.47 2769.46 20.07 o 4 5 11 47.67 37.09 4.32 o 1 6 11 2741.84 2793.75 20.31 o 3 6 11 978.30 951.99 14.17 o 5 6 11 702.49 738.04 13.94 o 2 7 11 188.34 202.49 7.80 o 4 7 11 2382.17 2374.93 27.16 o 6 7 11 374.23 382.33 13.14 o 1 8 11 871.22 866.41 16.25 o 3 8 11 524.62 488.86 13.27 o 5 8 11 340.21 335.39 12.55 o 7 8 11 533.77 505.55 16.50 o 2 9 11 298.51 270.67 11.25 o 4 9 11 962.21 1017.23 21.57 o 6 9 11 3924.30 4097.80 40.45 o 8 9 11 285.74 243.54 14.11 o 1 10 11 328.56 333.61 14.17 o 3 10 11 2269.28 2305.79 35.01 o 5 10 11 1705.21 1839.26 30.27 o 7 10 11 312.42 290.00 15.55 o 9 10 11 20.58 19.84 10.25 o 2 11 11 504.20 485.16 28.75 o 6 11 11 605.68 648.44 31.45 o 10 11 11 12.01 31.03 18.44 o 0 0 12 2272.99 2310.42 44.32 o 0 2 12 10680.94 10461.88 63.78 o 2 2 12 29402.70 29688.15 143.20 o 1 3 12 1779.96 1809.81 16.51 o 0 4 12 1998.01 2041.02 26.19 o 2 4 12 27.16 29.43 4.37 o 4 4 12 687.05 607.69 18.33 o 1 5 12 0.20 7.88 4.42 o 3 5 12 600.32 610.84 13.17 o 0 6 12 7880.41 7835.77 65.22 o 2 6 12 9545.93 9704.88 57.61 o 4 6 12 214.61 210.81 9.31 o 6 6 12 10006.94 10056.02 87.69 o 1 7 12 381.79 344.48 11.82 o 3 7 12 702.31 724.45 17.83 o 5 7 12 277.37 258.75 12.29 o 0 8 12 10765.51 10645.36 93.58 o 2 8 12 7230.31 7152.47 53.76 o 4 8 12 12.29 17.09 6.88 o 6 8 12 6597.23 6726.95 63.20 o 8 8 12 9593.32 9766.40 122.00 o 1 9 12 1047.41 1079.26 22.98 o 3 9 12 228.50 251.76 12.14 o 5 9 12 14.41 18.85 7.60 o 7 9 12 114.75 99.19 10.61 o 0 10 12 4080.05 4002.45 61.76 o 2 10 12 14369.46 14809.07 104.99 o 4 10 12 8.29 14.00 8.68 o 6 10 12 11491.79 11738.81 86.81 o 8 10 12 2586.31 2689.41 45.77 o 10 10 12 1285.04 1327.33 66.83 o 1 11 12 491.65 472.29 18.93 o 3 11 12 72.44 48.75 10.09 o 5 11 12 2.47 7.57 9.65 o 7 11 12 151.14 133.60 14.13 o 9 11 12 37.34 24.81 12.72 o 0 12 12 1307.08 1267.46 64.81 o 4 12 12 5006.13 5080.04 110.32 o 8 12 12 750.98 724.34 41.98 o 1 2 13 1479.74 1529.39 18.93 o 2 3 13 40.39 26.12 5.49 o 1 4 13 11.01 12.31 5.37 o 3 4 13 495.54 496.13 13.50 o 2 5 13 4550.43 4696.25 44.76 o 4 5 13 562.21 584.68 16.46 o 1 6 13 2469.53 2516.69 34.15 o 3 6 13 1842.83 1897.48 27.31 o 5 6 13 56.07 38.39 7.45 o 2 7 13 42.02 32.26 7.21 o 4 7 13 257.78 245.84 11.87 o 6 7 13 183.80 167.12 11.17 o 1 8 13 90.70 78.51 8.96 o 3 8 13 46.16 41.13 8.06 o 5 8 13 1898.22 1930.06 29.65 o 7 8 13 1212.34 1294.74 26.68 o 2 9 13 1148.62 1184.08 26.60 o 4 9 13 5.51 0.92 7.97 o 6 9 13 431.02 431.82 17.43 o 8 9 13 58.65 37.07 10.98 o 1 10 13 43.90 37.46 9.34 o 3 10 13 129.87 102.86 12.06 o 5 10 13 1597.33 1582.24 33.61 o 7 10 13 404.72 422.15 19.85 o 9 10 13 235.29 194.26 16.89 o 2 11 13 12.08 11.39 10.15 o 4 11 13 552.38 526.76 21.79 o 6 11 13 1245.03 1293.96 36.88 o 8 11 13 420.10 412.10 22.79 o 1 12 13 0.25 1.49 10.59 o 3 12 13 605.60 587.22 25.74 o 5 12 13 8.82 -5.19 11.80 o 7 12 13 329.54 283.96 21.33 o 2 13 13 391.73 363.09 32.39 o 6 13 13 304.39 268.46 30.81 o 1 1 14 448.78 462.26 22.07 o 0 2 14 1745.05 1790.67 36.16 o 1 3 14 55.59 49.81 7.57 o 3 3 14 734.65 743.96 27.85 o 0 4 14 7457.19 7389.83 88.75 o 2 4 14 26580.94 26835.11 139.08 o 1 5 14 2015.02 2077.89 30.65 o 3 5 14 407.00 394.97 14.33 o 5 5 14 1123.28 1121.55 33.70 o 0 6 14 6.67 -3.12 9.67 o 2 6 14 55.63 44.90 8.18 o 4 6 14 7564.24 7732.45 67.54 o 1 7 14 120.96 104.36 9.91 o 3 7 14 276.55 229.79 12.38 o 5 7 14 699.98 714.31 20.87 o 7 7 14 75.24 62.16 14.84 o 0 8 14 506.04 571.83 35.07 o 2 8 14 23.94 23.32 8.45 o 4 8 14 4885.40 4987.53 49.94 o 6 8 14 572.86 571.37 18.86 o 1 9 14 806.97 837.43 26.33 o 3 9 14 177.61 140.42 12.32 o 5 9 14 103.08 98.65 11.87 o 7 9 14 1189.39 1265.24 39.15 o 9 9 14 111.04 85.71 20.06 o 0 10 14 2370.26 2218.70 60.10 o 2 10 14 1.86 11.02 9.53 o 4 10 14 4140.36 4133.78 58.29 o 6 10 14 366.83 334.42 18.49 o 8 10 14 449.72 398.26 22.74 o 1 11 14 74.07 61.48 12.05 o 3 11 14 696.53 717.97 26.40 o 5 11 14 0.11 1.29 11.32 o 7 11 14 322.73 278.80 20.73 o 0 12 14 4088.96 4300.71 92.13 o 2 12 14 1416.50 1398.52 36.22 o 4 12 14 0.40 -1.25 11.48 o 6 12 14 6106.77 6692.57 87.39 o 1 13 14 419.30 372.69 23.33 o 3 13 14 70.73 46.03 14.39 o 1 2 15 5.15 1.15 7.72 o 2 3 15 77.70 53.61 8.69 o 1 4 15 1.98 14.98 7.88 o 3 4 15 100.90 67.84 9.18 o 2 5 15 1471.61 1466.51 28.00 o 4 5 15 1.93 4.29 7.72 o 1 6 15 1758.22 1834.74 31.56 o 3 6 15 195.67 163.30 11.99 o 5 6 15 367.33 363.47 16.48 o 2 7 15 13.59 5.54 8.32 o 4 7 15 6.41 -1.41 8.51 o 6 7 15 26.92 19.71 10.09 o 1 8 15 903.04 961.16 25.92 o 3 8 15 120.46 108.32 11.73 o 5 8 15 1433.68 1535.02 33.57 o 7 8 15 320.43 341.51 18.53 o 2 9 15 1516.31 1651.28 33.81 o 4 9 15 338.36 315.06 17.91 o 6 9 15 295.36 282.04 20.06 o 8 9 15 191.45 171.86 18.23 o 1 10 15 29.45 14.73 11.15 o 3 10 15 62.77 63.27 12.94 o 5 10 15 622.29 677.78 24.96 o 7 10 15 364.90 376.96 24.16 o 2 11 15 768.98 765.80 37.67 o 4 11 15 146.21 129.20 16.85 o 1 12 15 126.14 98.27 17.16 o 3 12 15 114.87 85.33 15.87 o 0 0 16 7706.55 7194.09 233.57 o 0 2 16 218.99 191.55 22.25 o 2 2 16 97.27 77.49 15.04 o 1 3 16 374.47 369.16 18.22 o 0 4 16 6898.23 7013.00 96.00 o 2 4 16 6375.04 6466.46 74.72 o 4 4 16 1149.94 1114.68 39.09 o 1 5 16 379.61 353.00 17.89 o 3 5 16 3.15 -6.33 8.90 o 0 6 16 93.58 78.81 15.43 o 2 6 16 0.44 7.43 9.12 o 4 6 16 3510.63 3516.20 47.55 o 6 6 16 267.24 216.60 26.62 o 1 7 16 609.34 618.49 21.29 o 3 7 16 199.03 175.14 14.43 o 5 7 16 419.63 387.25 19.45 o 0 8 16 20789.74 22042.52 209.87 o 2 8 16 44.48 38.96 11.53 o 4 8 16 4519.24 4851.25 56.00 o 6 8 16 7.00 21.69 11.96 o 1 9 16 509.45 467.13 20.95 o 3 9 16 185.53 145.71 15.85 o 5 9 16 115.03 97.95 15.40 o 0 10 16 12.02 26.60 18.13 o 2 10 16 1819.30 1850.80 50.52 o 4 10 16 926.99 857.74 33.81 o 1 11 16 3.99 -13.48 13.48 o 1 2 17 1346.54 1322.57 35.63 o 2 3 17 864.33 838.92 26.49 o 1 4 17 49.88 28.88 10.82 o 3 4 17 395.70 378.23 19.19 o 2 5 17 1236.70 1321.11 32.54 o 4 5 17 347.30 370.86 18.97 o 1 6 17 1610.74 1730.86 35.25 o 3 6 17 32.75 32.75 11.46 o 5 6 17 2192.14 2385.11 43.35 o 2 7 17 169.16 137.90 14.31 o 4 7 17 861.72 918.76 31.91 o 6 7 17 7.32 -0.76 12.94 o 1 8 17 70.06 62.32 13.18 o 3 8 17 249.36 210.03 18.74 o 5 8 17 21.01 16.27 14.48 o 2 9 17 230.74 189.44 19.09 o 1 1 18 59.92 54.78 19.10 o 0 2 18 16.92 45.18 18.56 o 1 3 18 204.98 182.21 17.85 o 3 3 18 210.19 151.73 21.90 o 0 4 18 779.41 726.01 41.68 o 2 4 18 5089.94 5384.33 113.88 o 1 5 18 989.80 1034.67 34.33 o 3 5 18 1372.21 1454.24 38.32 o 5 5 18 1086.29 1246.81 98.97 o 0 6 18 80.16 67.12 19.59 o 2 6 18 80.19 55.03 13.97 o 4 6 18 3589.10 3857.82 90.86 o 1 7 18 117.48 88.76 16.03 o 1 2 19 463.00 392.91 26.20 o 2 3 19 17.09 24.48 15.18 o 1 4 19 391.50 372.48 25.65 o