# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_lg108 _shelx_title ' lg108 in P6/mcc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 173.53 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7085 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-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' '-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' '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' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 9.2909 _cell_length_b 9.2909 _cell_length_c 9.1996 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 0 1 0 3251.12 3196.79 13.34 o -1 2 0 6.77 10.02 0.24 o 0 2 0 408.58 399.35 1.61 o -1 3 0 1359.92 1318.64 3.66 o 0 3 0 2381.82 2225.01 9.21 o -2 4 0 915.30 825.74 3.45 o -1 4 0 1152.65 1306.67 3.86 o 0 4 0 2397.90 2515.21 10.22 o -2 5 0 1111.46 1096.63 3.51 o -1 5 0 7841.83 8288.51 24.62 o 0 5 0 6837.58 7247.94 32.29 o -3 6 0 802.10 825.50 4.29 o -2 6 0 1260.56 1263.64 4.25 o -1 6 0 15.65 16.92 0.36 o 0 6 0 1862.38 1961.99 8.69 o -3 7 0 146.00 128.68 0.83 o -2 7 0 5670.37 5583.52 18.40 o -1 7 0 1334.06 1283.83 4.42 o 0 7 0 450.00 429.94 2.63 o -4 8 0 4.56 9.36 0.68 o -3 8 0 359.58 344.87 1.86 o -2 8 0 31.87 26.97 0.54 o -1 8 0 628.48 617.78 3.18 o 0 8 0 4558.57 4567.13 32.46 o -4 9 0 141.84 125.76 1.31 o -3 9 0 871.42 882.79 4.52 o -2 9 0 197.24 189.13 1.57 o -1 9 0 935.29 942.08 5.25 o 0 9 0 3.50 10.30 2.12 o -5 10 0 787.39 764.28 6.46 o -4 10 0 632.34 619.92 3.85 o -3 10 0 175.09 167.19 1.80 o -2 10 0 379.41 377.35 2.96 o -1 10 0 244.41 245.49 2.53 o 0 10 0 143.97 145.48 3.35 o -5 11 0 298.08 301.96 2.86 o -4 11 0 70.38 66.77 1.68 o -3 11 0 3.20 5.45 1.10 o -2 11 0 0.81 1.85 1.08 o -1 11 0 1557.34 1552.83 12.56 o 0 11 0 4.53 4.28 1.90 o -6 12 0 8157.35 8628.47 77.73 o -5 12 0 46.82 48.30 1.91 o -4 12 0 335.96 339.67 3.66 o -3 12 0 668.05 680.75 7.09 o -2 12 0 810.48 819.61 7.45 o -6 13 0 179.46 175.32 4.09 o -1 3 1 8668.03 8896.10 15.79 o -2 5 1 397.61 425.47 1.05 o -1 5 1 2498.23 2515.91 5.23 o -2 6 1 123.86 137.98 0.52 o -1 6 1 75.93 69.88 0.36 o -3 7 1 18.15 17.51 0.27 o -2 7 1 4755.01 4793.68 11.05 o -1 7 1 15.07 17.39 0.25 o -3 8 1 187.49 203.70 0.94 o -2 8 1 14.57 11.82 0.34 o -1 8 1 1358.28 1346.07 4.32 o -4 9 1 1670.35 1656.64 5.72 o -3 9 1 387.65 373.30 1.66 o -2 9 1 1.12 2.90 0.40 o -1 9 1 1.57 3.15 0.46 o -4 10 1 15.65 17.99 0.60 o -3 10 1 2633.45 2625.67 9.81 o -2 10 1 81.96 74.32 0.96 o -1 10 1 237.20 234.40 1.76 o -5 11 1 63.09 65.03 1.10 o -4 11 1 6.05 5.53 0.76 o -3 11 1 819.86 841.61 4.65 o -2 11 1 665.63 647.61 3.89 o -1 11 1 1774.18 1820.90 10.21 o -5 12 1 70.78 73.70 1.62 o -4 12 1 55.77 52.87 1.28 o -3 12 1 225.05 226.18 2.57 o -2 12 1 14.66 13.83 1.09 o -6 13 1 1.28 2.36 1.68 o 0 0 2 11711.03 11029.81 81.76 o 0 1 2 2352.14 2678.80 6.05 o -1 2 2 14846.22 15003.36 34.07 o 0 2 2 3206.94 3307.53 7.70 o -1 3 2 2367.03 2328.72 3.98 o 0 3 2 0.71 1.32 0.19 o -2 4 2 552.33 530.67 1.48 o -1 4 2 829.47 888.89 1.75 o 0 4 2 57.78 61.77 0.36 o -2 5 2 114.76 117.36 0.43 o -1 5 2 947.28 969.22 2.02 o 0 5 2 51.38 67.97 0.45 o -3 6 2 4710.51 4843.43 14.68 o -2 6 2 3268.23 3278.98 7.14 o -1 6 2 2442.65 2428.90 5.03 o 0 6 2 11055.80 11048.49 32.11 o -3 7 2 55.83 48.72 0.39 o -2 7 2 124.69 110.18 0.52 o -1 7 2 28.47 29.63 0.32 o 0 7 2 886.79 939.43 3.77 o -4 8 2 2148.58 2113.30 8.65 o -3 8 2 431.24 426.16 1.55 o -2 8 2 65.23 68.39 0.60 o -1 8 2 90.48 94.44 0.68 o 0 8 2 1337.30 1318.84 6.51 o -4 9 2 668.07 653.59 2.63 o -3 9 2 45.91 44.64 0.62 o -2 9 2 36.34 41.76 0.62 o -1 9 2 3.99 4.63 0.48 o 0 9 2 1064.06 1056.06 5.85 o -5 10 2 1444.19 1439.40 7.81 o -4 10 2 1.14 2.53 0.52 o -3 10 2 538.42 542.82 2.60 o -2 10 2 632.74 632.12 2.98 o -1 10 2 0.26 1.63 0.69 o 0 10 2 977.98 977.94 7.74 o -5 11 2 295.40 292.31 2.01 o -4 11 2 1435.80 1445.63 6.95 o -3 11 2 732.25 728.45 4.15 o -2 11 2 227.98 215.03 2.04 o -1 11 2 53.09 52.54 1.28 o 0 11 2 702.65 719.72 6.94 o -6 12 2 887.40 902.05 8.13 o -5 12 2 47.93 46.76 1.30 o -4 12 2 51.74 51.22 1.39 o -3 12 2 0.37 0.66 1.10 o -2 12 2 68.95 68.14 1.60 o -1 4 3 2789.71 2813.95 5.13 o -2 5 3 1910.00 1888.77 3.63 o -1 5 3 6038.89 6258.12 11.81 o -2 6 3 7.13 12.11 0.24 o -1 6 3 255.47 258.12 0.73 o -3 7 3 4224.01 4116.60 9.87 o -2 7 3 1229.04 1239.79 3.04 o -1 7 3 138.44 137.32 0.61 o -3 8 3 951.05 937.40 3.01 o -2 8 3 197.04 196.15 0.95 o -1 8 3 1825.96 1800.86 5.60 o -4 9 3 1429.91 1435.34 5.24 o -3 9 3 5.88 8.37 0.41 o -2 9 3 1004.18 992.83 3.62 o -1 9 3 432.79 424.20 2.00 o -4 10 3 1.35 3.51 0.58 o -3 10 3 272.10 260.78 1.69 o -2 10 3 22.47 22.31 0.70 o -1 10 3 921.37 933.78 4.69 o -5 11 3 0.57 1.73 0.72 o -4 11 3 667.83 666.69 3.87 o -3 11 3 944.91 952.81 5.17 o -2 11 3 125.81 122.55 1.73 o -1 11 3 335.68 339.43 2.88 o -5 12 3 67.68 60.77 1.52 o -4 12 3 2.78 5.11 1.06 o -3 12 3 513.30 520.07 4.15 o 0 0 4 16906.08 15933.00 111.09 o 0 1 4 1055.68 1240.45 3.14 o -1 2 4 134.30 143.86 0.54 o 0 2 4 3193.14 3375.08 8.11 o -1 3 4 50.89 39.83 0.23 o 0 3 4 9487.03 9716.54 23.23 o -2 4 4 10966.03 11391.79 28.90 o -1 4 4 440.86 426.71 0.92 o 0 4 4 5.35 6.27 0.24 o -2 5 4 1966.56 2036.97 3.89 o -1 5 4 620.14 563.27 1.22 o 0 5 4 409.41 414.47 1.41 o -3 6 4 120.24 126.02 0.70 o -2 6 4 2601.18 2565.24 5.25 o -1 6 4 614.94 595.15 1.43 o 0 6 4 2103.15 2006.75 6.45 o -3 7 4 2130.94 2121.91 5.13 o -2 7 4 3845.23 3880.43 9.32 o -1 7 4 323.06 341.85 1.21 o 0 7 4 133.78 128.08 1.06 o -4 8 4 1349.29 1348.14 5.71 o -3 8 4 6.48 11.24 0.41 o -2 8 4 675.63 680.56 2.29 o -1 8 4 1794.31 1785.53 5.58 o 0 8 4 89.94 88.55 1.21 o -4 9 4 37.23 37.21 0.57 o -3 9 4 1688.82 1702.07 5.46 o -2 9 4 405.89 401.58 1.81 o -1 9 4 291.88 287.32 1.60 o 0 9 4 112.95 110.68 1.74 o -5 10 4 57.27 54.94 1.24 o -4 10 4 6.63 7.42 0.60 o -3 10 4 41.84 38.53 0.76 o -2 10 4 928.19 935.67 4.27 o -1 10 4 625.00 620.02 3.59 o 0 10 4 828.79 827.82 7.26 o -5 11 4 1.25 8.49 0.82 o -4 11 4 54.90 56.59 1.03 o -3 11 4 72.89 71.72 1.21 o -2 11 4 49.76 50.16 1.22 o -1 11 4 240.15 234.18 2.36 o -6 12 4 4007.33 4167.89 30.92 o -5 12 4 209.09 205.14 2.48 o -4 12 4 107.53 105.39 1.71 o -1 3 5 1089.19 1011.36 1.93 o -1 4 5 298.28 286.50 0.75 o -2 5 5 670.78 652.05 1.45 o -1 5 5 2956.27 2867.03 5.61 o -2 6 5 28.14 23.12 0.29 o -1 6 5 8.50 9.37 0.26 o -3 7 5 898.46 906.48 2.52 o -2 7 5 1858.43 1840.61 5.02 o -1 7 5 10.82 14.33 0.36 o -3 8 5 409.20 407.08 1.59 o -2 8 5 37.08 34.15 0.50 o -1 8 5 1238.57 1233.11 4.23 o -4 9 5 1248.65 1239.96 4.21 o -3 9 5 84.82 83.46 0.85 o -2 9 5 186.94 181.77 1.23 o -1 9 5 98.02 93.18 1.08 o -4 10 5 4.28 8.16 0.64 o -3 10 5 885.29 862.83 4.04 o -2 10 5 37.91 37.53 0.88 o -1 10 5 402.63 399.44 2.92 o -5 11 5 6.24 7.46 0.85 o -4 11 5 126.55 125.34 1.63 o -3 11 5 686.12 683.75 4.02 o -2 11 5 282.27 281.83 2.43 o -5 12 5 0.29 1.97 1.32 o 0 0 6 20951.45 20851.96 142.45 o 0 1 6 39.53 39.43 0.41 o -1 2 6 5139.50 5251.95 15.12 o 0 2 6 281.95 285.12 1.06 o -1 3 6 2250.63 2191.96 4.28 o 0 3 6 547.04 510.74 1.73 o -2 4 6 2474.68 2354.84 6.82 o -1 4 6 1191.64 1216.26 2.53 o 0 4 6 669.30 638.34 2.27 o -2 5 6 7.14 9.23 0.25 o -1 5 6 5.58 11.97 0.30 o 0 5 6 617.49 582.85 2.32 o -3 6 6 4532.34 4493.21 14.86 o -2 6 6 1528.24 1508.71 3.84 o -1 6 6 817.66 842.19 2.48 o 0 6 6 2389.27 2387.88 9.06 o -3 7 6 62.90 68.29 0.63 o -2 7 6 58.11 56.46 0.60 o -1 7 6 12.54 11.44 0.42 o 0 7 6 163.95 163.71 1.49 o -4 8 6 2650.21 2661.73 11.66 o -3 8 6 97.51 91.70 0.81 o -2 8 6 8.20 8.94 0.47 o -1 8 6 281.58 277.43 1.54 o 0 8 6 2802.92 2865.12 14.06 o -4 9 6 814.92 803.33 3.26 o -3 9 6 140.90 134.97 1.17 o -2 9 6 64.10 63.25 0.91 o -1 9 6 8.77 9.73 0.72 o 0 9 6 1045.32 1039.81 8.09 o -5 10 6 259.56 249.05 2.78 o -4 10 6 113.86 106.57 1.32 o -3 10 6 771.55 772.08 4.11 o -2 10 6 756.07 760.72 4.35 o -1 10 6 7.16 6.13 1.02 o 0 10 6 305.54 300.65 4.47 o -5 11 6 24.41 21.71 0.96 o -4 11 6 648.01 661.51 4.58 o -3 11 6 410.86 409.22 3.10 o -1 3 7 4730.19 4572.64 9.55 o -1 4 7 210.22 181.75 0.72 o -2 5 7 78.23 75.07 0.56 o -1 5 7 920.93 894.19 2.55 o -2 6 7 40.82 37.64 0.47 o -1 6 7 121.54 120.09 0.80 o -3 7 7 38.57 37.77 0.53 o -2 7 7 2806.59 2823.11 8.27 o -1 7 7 24.43 24.40 0.54 o -3 8 7 65.17 63.40 0.82 o -2 8 7 0.05 2.15 0.55 o -1 8 7 660.78 651.63 3.04 o -4 9 7 993.85 979.50 4.29 o -3 9 7 294.88 294.22 1.96 o -2 9 7 36.20 33.95 0.86 o -1 9 7 5.47 7.09 0.88 o -4 10 7 9.72 10.02 0.90 o -3 10 7 2164.53 2199.22 12.81 o -2 10 7 55.47 53.55 1.21 o -1 10 7 57.50 52.99 3.39 o -5 11 7 55.82 55.58 3.65 o 0 0 8 30113.39 29677.66 226.93 o 0 1 8 339.22 305.38 1.42 o -1 2 8 6.99 9.46 0.45 o 0 2 8 413.63 421.12 1.84 o -1 3 8 154.05 146.12 0.69 o 0 3 8 1226.82 1224.33 4.31 o -2 4 8 1041.13 1047.31 4.02 o -1 4 8 0.65 4.73 0.32 o 0 4 8 699.36 692.57 3.12 o -2 5 8 753.39 764.06 2.31 o -1 5 8 1584.13 1524.54 4.43 o 0 5 8 1533.87 1513.68 6.59 o -3 6 8 96.84 90.11 1.05 o -2 6 8 787.49 780.29 2.64 o -1 6 8 17.38 19.16 0.55 o 0 6 8 79.26 77.19 1.28 o -3 7 8 298.10 297.27 1.53 o -2 7 8 1977.17 2012.39 7.06 o -1 7 8 580.05 591.64 2.62 o 0 7 8 55.50 60.32 1.35 o -4 8 8 72.03 66.94 1.38 o -3 8 8 153.34 153.81 1.37 o -2 8 8 33.85 35.60 0.84 o -1 8 8 412.21 413.23 2.64 o 0 8 8 1465.14 1504.27 12.59 o -4 9 8 36.34 39.53 0.98 o -3 9 8 489.03 471.96 3.01 o -2 9 8 153.06 150.09 1.73 o -1 9 8 419.57 417.55 3.45 o -5 10 8 109.95 104.74 2.64 o -4 10 8 180.43 174.96 2.28 o -3 10 8 38.72 38.27 1.39 o -1 3 9 495.40 473.46 1.56 o -1 4 9 437.78 444.94 1.60 o -2 5 9 302.17 281.25 1.31 o -1 5 9 1423.53 1417.14 4.53 o -2 6 9 0.73 1.94 0.53 o -1 6 9 2.62 2.94 0.61 o -3 7 9 632.55 633.32 2.94 o -2 7 9 880.62 885.03 3.84 o -1 7 9 17.84 17.62 0.82 o -3 8 9 272.53 276.48 2.13 o -2 8 9 43.06 46.79 1.14 o -1 8 9 660.91 671.09 4.27 o -4 9 9 667.13 670.55 4.37 o -3 9 9 25.38 22.88 1.15 o -2 9 9 224.82 241.80 13.39 o 0 0 10 83.87 82.28 2.93 o 0 1 10 709.96 699.72 3.42 o -1 2 10 2279.13 2261.94 8.70 o 0 2 10 496.03 482.54 2.60 o -1 3 10 621.53 616.43 2.18 o 0 3 10 35.28 35.67 0.86 o -2 4 10 10.17 11.74 0.77 o -1 4 10 25.25 25.66 0.60 o 0 4 10 9.94 12.30 0.83 o -2 5 10 65.68 67.76 0.89 o -1 5 10 496.96 512.97 2.39 o 0 5 10 41.31 46.91 1.43 o -3 6 10 811.96 808.06 5.43 o -2 6 10 1228.34 1260.85 5.51 o -1 6 10 1087.37 1116.34 5.35 o 0 6 10 5398.48 5640.59 36.29 o -3 7 10 133.06 133.46 1.56 o -2 7 10 11.26 11.86 0.90 o -1 7 10 17.70 18.68 1.04 o 0 7 10 617.16 643.11 6.24 o -4 8 10 315.41 319.66 3.75 o -3 8 10 185.45 186.33 2.10 o -2 8 10 225.76 236.42 6.23 o -1 3 11 98.57 97.56 1.09 o -1 4 11 685.78 696.09 3.33 o -2 5 11 289.37 281.13 2.09 o -1 5 11 1203.83 1217.97 6.20 o -2 6 11 0.35 2.11 0.96 o -1 6 11 28.19 29.91 1.41 o 0 0 12 6798.87 7263.83 142.44 o 0 1 12 42.12 42.58 1.95 o -1 2 12 17.08 17.25 1.51 o 0 2 12 267.63 258.68 3.18 o -1 3 12 37.18 38.62 1.06 o 0 3 12 686.94 698.53 5.75 o -2 4 12 720.53 713.83 5.54 o -1 4 12 49.59 51.25 1.21 o 0 4 12 185.99 195.95 2.95 o