data_2240042 _cell_angle_alpha 90.000 _cell_angle_beta 105.981 _cell_angle_gamma 90.000 _cell_length_a 11.8565 _cell_length_b 18.0786 _cell_length_c 20.5785 _exptl_crystal_F_000 1904.00 _reflns_d_resolution_high 0.8378 _cod_data_source_file lh5728Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CF solution in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 528.98 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 2 0 0 2966.55 2913.74 74.13 o 3 0 0 30880.15 31275.23 281.78 o 4 0 0 9380.97 9959.03 98.30 o 5 0 0 231.97 241.83 14.92 o 6 0 0 999.38 1282.88 36.52 o 7 0 0 379.49 302.85 19.76 o 8 0 0 11.62 122.23 29.36 o 9 0 0 7536.94 8261.70 204.71 o 10 0 0 9521.72 10040.80 242.36 o 11 0 0 129.81 376.47 54.52 o 12 0 0 48.46 168.72 41.53 o 13 0 0 68.34 101.52 35.88 o 2 1 0 7294.03 7765.59 37.59 o 3 1 0 691.78 749.09 12.53 o 4 1 0 3979.31 4294.62 37.72 o 5 1 0 3563.19 3118.21 35.94 o 6 1 0 126.59 184.43 11.98 o 7 1 0 48.30 59.77 11.78 o 8 1 0 629.42 629.42 38.14 o 9 1 0 3107.80 3361.87 93.41 o 10 1 0 442.05 472.80 39.06 o 11 1 0 1597.25 1573.65 85.80 o 12 1 0 407.34 399.30 41.36 o 13 1 0 7.36 -3.86 16.67 o 1 2 0 3112.38 2909.90 48.34 o 2 2 0 87.90 92.00 5.04 o 3 2 0 9359.78 9584.50 53.58 o 4 2 0 259.72 213.23 9.26 o 5 2 0 912.46 901.54 25.68 o 6 2 0 2503.84 2359.75 38.75 o 7 2 0 1080.06 1008.90 27.63 o 8 2 0 2582.08 2450.10 46.88 o 9 2 0 6013.58 6117.79 157.42 o 10 2 0 2201.03 2202.42 81.37 o 11 2 0 1154.14 1170.45 63.23 o 12 2 0 9.75 13.68 22.10 o 13 2 0 83.24 62.79 25.21 o 1 3 0 6545.04 6257.40 110.65 o 2 3 0 17324.12 17625.21 80.04 o 3 3 0 10531.94 12330.81 144.23 o 4 3 0 15.60 3.60 3.31 o 5 3 0 2248.88 2054.13 40.53 o 6 3 0 961.60 946.60 30.11 o 7 3 0 5582.88 5756.28 62.96 o 8 3 0 349.85 341.15 17.14 o 9 3 0 808.51 811.09 51.91 o 10 3 0 389.71 378.23 45.19 o 11 3 0 51.58 29.44 15.53 o 12 3 0 638.21 684.92 52.66 o 13 3 0 207.60 154.16 40.68 o 0 4 0 1742.46 1637.95 105.97 o 1 4 0 32091.40 32695.16 201.29 o 2 4 0 13079.92 13184.52 139.19 o 3 4 0 2695.86 2842.46 38.47 o 4 4 0 6.13 137.23 23.28 o 5 4 0 2940.61 2853.05 59.19 o 6 4 0 2631.78 2481.68 49.51 o 7 4 0 1250.35 1250.16 66.66 o 8 4 0 235.09 222.08 13.32 o 9 4 0 2133.86 2115.05 80.92 o 10 4 0 96.44 60.42 30.14 o 11 4 0 18.79 55.13 26.70 o 12 4 0 908.74 934.39 64.88 o 13 4 0 9.97 35.32 23.73 o 1 5 0 1202.06 1161.55 18.29 o 2 5 0 4361.25 4651.35 42.82 o 3 5 0 12553.18 12157.41 69.49 o 4 5 0 2474.68 2236.94 36.79 o 5 5 0 370.98 357.80 19.34 o 6 5 0 14579.02 14133.15 125.90 o 7 5 0 6489.26 6412.56 91.05 o 8 5 0 8.63 7.10 7.97 o 9 5 0 192.72 196.84 26.09 o 10 5 0 670.41 675.82 50.39 o 11 5 0 115.56 150.17 34.89 o 12 5 0 334.01 391.35 63.29 o 13 5 0 2610.65 2740.46 116.59 o 1 6 0 952.23 1080.78 20.82 o 2 6 0 9938.39 10041.82 79.36 o 3 6 0 25.79 58.86 7.18 o 4 6 0 8171.89 7998.95 71.84 o 5 6 0 277.74 301.56 18.51 o 6 6 0 1589.67 1522.29 43.30 o 7 6 0 399.90 406.91 25.26 o 8 6 0 321.61 297.07 23.18 o 9 6 0 296.09 374.81 36.00 o 10 6 0 396.38 384.48 38.69 o 11 6 0 4.20 21.47 51.83 o 12 6 0 1057.41 1146.27 100.60 o 13 6 0 11.69 47.20 23.13 o 1 7 0 230.87 235.99 9.73 o 2 7 0 20628.63 20782.49 179.36 o 3 7 0 4659.54 4730.46 52.96 o 4 7 0 19.12 11.34 6.33 o 5 7 0 6274.71 5769.64 131.99 o 6 7 0 90.54 109.22 13.60 o 7 7 0 2557.25 2650.77 61.55 o 8 7 0 852.29 799.17 36.26 o 9 7 0 30.92 31.62 15.03 o 10 7 0 49.71 40.60 16.11 o 11 7 0 0.93 -0.49 19.87 o 12 7 0 251.23 280.20 38.77 o 0 8 0 6259.32 6666.05 72.92 o 1 8 0 1.56 13.50 3.88 o 2 8 0 1284.48 1377.37 28.06 o 3 8 0 3881.35 3962.70 44.89 o 4 8 0 3.45 21.97 7.53 o 5 8 0 48.78 50.10 9.02 o 6 8 0 341.92 351.16 22.01 o 7 8 0 33.90 33.57 9.04 o 8 8 0 13.12 27.95 15.65 o 9 8 0 28.68 15.01 12.07 o 10 8 0 256.37 307.48 39.34 o 11 8 0 51.12 50.62 20.72 o 12 8 0 397.92 446.30 47.76 o 1 9 0 4411.78 4077.42 50.86 o 2 9 0 46.20 49.41 10.28 o 3 9 0 1824.10 1897.19 36.63 o 4 9 0 41.84 43.93 8.88 o 5 9 0 1557.53 1565.43 58.35 o 6 9 0 1.15 130.24 15.98 o 7 9 0 141.59 151.66 16.58 o 8 9 0 2.03 10.01 9.21 o 9 9 0 1103.69 1097.22 45.98 o 10 9 0 3.04 -10.73 18.43 o 11 9 0 1098.72 1103.02 119.59 o 12 9 0 155.20 198.88 37.10 o 0 10 0 10342.95 10027.73 360.22 o 1 10 0 914.34 1008.66 23.28 o 2 10 0 6984.91 6770.46 67.11 o 3 10 0 1724.26 1707.85 34.72 o 4 10 0 21.10 25.29 7.68 o 5 10 0 32.41 27.92 9.01 o 6 10 0 591.18 577.19 29.66 o 7 10 0 4485.71 4382.70 84.66 o 8 10 0 1406.16 1490.26 52.06 o 9 10 0 17.45 27.73 11.59 o 10 10 0 778.00 869.12 57.39 o 11 10 0 208.11 275.99 35.88 o 12 10 0 410.36 331.68 43.74 o 1 11 0 3299.39 3134.16 42.96 o 2 11 0 1508.23 1319.90 33.10 o 3 11 0 3042.82 2922.84 46.95 o 4 11 0 157.80 146.25 18.50 o 5 11 0 3.11 7.21 7.20 o 6 11 0 593.35 627.22 31.47 o 7 11 0 6.82 15.43 11.60 o 8 11 0 268.01 256.79 23.50 o 9 11 0 1654.19 1696.75 59.90 o 10 11 0 43.66 -4.82 15.62 o 11 11 0 62.93 69.70 48.25 o 0 12 0 83.06 149.08 20.92 o 1 12 0 26.59 35.54 7.25 o 2 12 0 5.45 -5.08 5.35 o 3 12 0 277.59 512.73 30.54 o 4 12 0 796.47 803.02 31.47 o 5 12 0 248.57 268.81 20.73 o 6 12 0 36.19 123.04 16.99 o 7 12 0 31.59 31.13 10.74 o 8 12 0 563.55 601.30 35.29 o 9 12 0 308.13 341.30 28.73 o 10 12 0 20.37 37.00 18.05 o 11 12 0 5.91 13.15 17.20 o 1 13 0 2076.15 1978.18 69.25 o 2 13 0 82.81 57.89 7.67 o 3 13 0 697.36 735.14 25.33 o 4 13 0 5601.70 5626.40 97.56 o 5 13 0 468.14 525.82 35.67 o 6 13 0 3118.64 3134.68 72.57 o 7 13 0 17.96 0.36 9.91 o 8 13 0 83.12 80.48 18.16 o 9 13 0 90.13 69.02 19.59 o 10 13 0 387.13 351.66 36.13 o 0 14 0 4224.83 4389.25 105.86 o 1 14 0 888.49 882.46 39.40 o 2 14 0 902.42 935.66 35.11 o 3 14 0 790.89 753.69 30.37 o 4 14 0 202.10 253.52 26.56 o 5 14 0 344.84 378.47 24.75 o 6 14 0 342.65 336.64 31.36 o 7 14 0 45.04 95.16 15.42 o 8 14 0 300.43 255.84 29.03 o 9 14 0 238.71 228.75 28.24 o 10 14 0 195.37 218.14 39.88 o 1 15 0 1444.60 1426.99 44.60 o 2 15 0 377.62 381.63 21.53 o 3 15 0 51.02 58.87 10.98 o 4 15 0 1704.03 1887.13 68.53 o 5 15 0 658.01 681.61 33.06 o 6 15 0 53.57 81.76 14.55 o 7 15 0 670.86 663.60 82.52 o 8 15 0 176.38 159.31 23.76 o 9 15 0 67.36 75.10 38.06 o 0 16 0 186.15 148.41 24.65 o 1 16 0 576.20 603.80 27.11 o 2 16 0 0.45 1.08 7.51 o 3 16 0 1.31 12.12 8.13 o 4 16 0 483.88 572.28 29.67 o 5 16 0 69.94 71.84 13.35 o 6 16 0 185.44 220.35 20.96 o 7 16 0 357.61 318.82 25.64 o 8 16 0 24.94 9.37 13.07 o 9 16 0 89.09 72.70 18.93 o 1 17 0 436.57 430.10 23.73 o 2 17 0 357.17 321.48 31.52 o 3 17 0 1212.18 1298.91 56.16 o 4 17 0 230.09 235.34 31.67 o 5 17 0 27.43 44.87 18.14 o 6 17 0 702.09 810.23 50.11 o 7 17 0 46.89 52.32 16.61 o 8 17 0 1.42 -17.44 16.79 o 0 18 0 38.01 35.97 15.23 o 1 18 0 149.53 160.11 30.22 o 2 18 0 1232.50 1261.16 63.92 o 3 18 0 0.59 20.87 21.08 o 4 18 0 80.37 90.66 18.24 o 5 18 0 132.74 121.49 22.30 o 6 18 0 67.86 135.76 25.74 o 7 18 0 220.08 217.86 29.87 o 1 19 0 179.47 197.19 29.11 o 2 19 0 94.75 117.50 40.39 o 3 19 0 1187.26 1287.63 82.67 o 4 19 0 5.45 28.24 15.61 o 5 19 0 36.79 45.44 16.04 o 6 19 0 331.59 337.41 34.77 o 0 20 0 9.98 2.67 21.11 o 1 20 0 421.60 488.24 43.20 o 2 20 0 1653.96 1813.85 80.94 o 3 20 0 111.33 176.41 29.74 o 4 20 0 1.36 -1.63 12.57 o 5 20 0 0.25 13.42 20.61 o 1 21 0 61.80 97.52 25.49 o 2 21 0 139.44 166.75 28.17 o 3 21 0 416.28 424.23 42.14 o -13 1 1 41.51 37.27 17.30 o -12 1 1 0.38 -11.29 16.37 o -11 1 1 24.76 15.50 13.99 o -10 1 1 427.29 396.87 35.69 o -9 1 1 1502.56 1421.92 40.96 o -8 1 1 743.46 672.27 34.80 o -7 1 1 2585.74 2702.83 41.15 o -6 1 1 23.61 33.96 4.85 o -5 1 1 378.01 326.35 15.70 o -4 1 1 335.17 344.58 11.17 o -3 1 1 531.55 382.96 10.56 o -2 1 1 4651.12 4733.90 33.59 o 2 1 1 88.31 117.93 6.40 o 3 1 1 4.35 12.10 2.98 o 4 1 1 30.30 35.95 3.74 o 5 1 1 15.43 8.81 6.98 o 6 1 1 16.92 62.81 15.78 o 7 1 1 3275.61 3468.68 80.79 o 8 1 1 558.53 628.09 38.03 o 9 1 1 2529.03 2453.71 79.27 o 10 1 1 109.14 107.08 22.05 o 11 1 1 1056.34 1032.90 60.07 o 12 1 1 3.18 6.77 16.12 o 13 1 1 22.19 -0.83 12.89 o -13 2 1 334.29 361.11 41.71 o -12 2 1 19.54 38.58 17.90 o -11 2 1 111.00 94.22 20.41 o -10 2 1 405.80 412.61 49.75 o -9 2 1 1234.66 1166.15 60.17 o -8 2 1 2951.72 2882.62 52.93 o -7 2 1 3127.64 3221.96 44.71 o -6 2 1 1085.66 1071.94 31.51 o -5 2 1 35.97 34.49 7.20 o -4 2 1 19.72 19.50 4.04 o -3 2 1 4764.33 4818.51 36.80 o -2 2 1 783.33 728.06 13.63 o -1 2 1 146.23 247.80 11.25 o 1 2 1 19583.22 20111.14 81.08 o 2 2 1 2702.72 2764.64 32.72 o 3 2 1 9205.73 9277.69 51.80 o 4 2 1 40.36 74.24 5.21 o 5 2 1 1755.07 1707.44 24.22 o 6 2 1 146.86 92.67 6.88 o 7 2 1 349.90 311.98 24.99 o 8 2 1 2780.35 2821.39 79.20 o 9 2 1 187.50 208.44 25.45 o 10 2 1 2607.31 2532.73 87.61 o 11 2 1 498.78 432.19 40.90 o 12 2 1 501.53 441.91 58.10 o 13 2 1 11.35 12.90 18.54 o -13 3 1 19.92 77.78 38.01 o -12 3 1 220.95 209.75 34.31 o -11 3 1 775.49 738.47 50.89 o -10 3 1 81.73 76.71 18.04 o -9 3 1 1378.96 1360.50 37.28 o -8 3 1 1491.37 1417.56 36.38 o -7 3 1 283.80 248.47 23.79 o -6 3 1 28.37 28.59 10.87 o -5 3 1 8312.11 7839.51 67.67 o -4 3 1 7820.97 7873.55 63.13 o -3 3 1 17861.54 18734.97 74.18 o -2 3 1 1267.68 1281.47 19.88 o -1 3 1 301.99 213.00 44.01 o 0 3 1 1383.28 1657.33 37.38 o 1 3 1 4112.27 3679.41 32.87 o 2 3 1 37596.29 38263.69 123.29 o 3 3 1 282.30 320.94 11.67 o 4 3 1 1293.14 1444.40 24.06 o 5 3 1 18671.81 17724.34 235.40 o 6 3 1 2960.83 2894.35 33.30 o 7 3 1 917.52 928.59 42.54 o 8 3 1 49.08 46.12 12.75 o 9 3 1 2844.28 2797.90 103.03 o 10 3 1 57.92 34.49 13.51 o 11 3 1 2765.57 2812.81 97.90 o 12 3 1 1176.40 1222.15 69.68 o 13 3 1 69.92 52.81 22.12 o -13 4 1 512.01 585.51 85.43 o -12 4 1 185.92 166.02 30.57 o -11 4 1 141.28 149.56 29.14 o -10 4 1 350.81 419.76 68.21 o -9 4 1 69.78 45.33 8.35 o -8 4 1 63.54 91.23 22.79 o -7 4 1 2080.18 2212.60 91.14 o -6 4 1 38.17 61.41 11.57 o -5 4 1 144.36 145.05 12.82 o -4 4 1 3422.66 3191.03 38.06 o -3 4 1 1129.44 999.35 27.63 o -2 4 1 765.97 908.25 27.45 o -1 4 1 6699.08 7078.58 38.58 o 0 4 1 40613.34 40525.89 101.29 o 1 4 1 510.46 440.83 11.60 o 2 4 1 122.65 120.64 6.84 o 3 4 1 3674.61 3504.96 62.72 o 4 4 1 362.94 360.07 12.84 o 5 4 1 305.70 286.67 16.65 o 6 4 1 2340.63 2136.47 75.07 o 7 4 1 836.26 825.44 28.91 o 8 4 1 13.73 9.00 11.72 o 9 4 1 264.76 212.78 24.64 o 10 4 1 356.79 320.75 41.25 o 11 4 1 203.74 216.67 28.95 o 12 4 1 617.95 666.84 101.67 o 13 4 1 383.80 377.58 46.53 o -13 5 1 320.00 315.36 42.02 o -12 5 1 904.20 963.74 66.90 o -11 5 1 283.53 274.87 36.51 o -10 5 1 18.20 43.40 36.23 o -9 5 1 1730.73 1604.45 70.35 o -8 5 1 764.55 833.76 47.90 o -7 5 1 1605.30 1599.88 60.49 o -6 5 1 3033.31 3007.38 58.82 o -5 5 1 6317.25 6476.64 79.67 o -4 5 1 2640.33 2642.79 35.55 o -3 5 1 5698.60 5845.22 49.03 o -2 5 1 25784.60 27521.67 182.93 o -1 5 1 2762.26 3180.65 43.23 o 0 5 1 1425.71 1495.81 18.55 o 1 5 1 69.10 68.43 5.33 o 2 5 1 969.68 972.22 22.77 o 3 5 1 2296.65 2163.69 32.29 o 4 5 1 5506.03 5384.12 57.03 o 5 5 1 2237.88 2281.32 55.61 o 6 5 1 588.67 572.88 29.50 o 7 5 1 1190.70 1029.00 29.39 o 8 5 1 290.03 304.52 20.57 o 9 5 1 148.07 108.49 18.82 o 10 5 1 465.59 619.81 62.63 o 11 5 1 1108.50 1095.65 87.10 o 12 5 1 845.75 910.57 64.30 o 13 5 1 390.52 433.49 49.38 o -13 6 1 35.84 44.80 21.77 o -12 6 1 1265.92 1306.41 77.97 o -11 6 1 1724.84 1894.48 87.36 o -10 6 1 350.99 425.23 68.56 o -9 6 1 62.86 57.96 22.79 o -8 6 1 21.69 54.71 17.65 o -7 6 1 260.55 264.91 20.03 o -6 6 1 1691.02 1663.54 44.83 o -5 6 1 6896.12 6889.03 103.44 o -4 6 1 324.66 470.56 21.49 o -3 6 1 8826.09 8814.63 62.21 o -2 6 1 70752.35 69758.38 310.15 o -1 6 1 50.44 45.47 4.87 o 0 6 1 38.17 57.88 4.42 o 1 6 1 5180.85 5180.79 40.81 o 2 6 1 883.44 796.11 21.42 o 3 6 1 2819.33 2627.47 36.79 o 4 6 1 4079.57 3907.96 76.85 o 5 6 1 1543.85 1351.80 47.43 o 6 6 1 992.03 974.90 34.74 o 7 6 1 2580.41 2529.24 58.59 o 8 6 1 489.99 479.37 43.54 o 9 6 1 137.17 168.96 33.40 o 10 6 1 31.01 22.91 30.64 o 11 6 1 34.32 25.83 17.66 o 12 6 1 289.60 317.61 41.75 o -13 7 1 1101.45 1090.48 82.60 o -12 7 1 1619.31 1650.98 132.24 o -11 7 1 473.79 484.93 84.35 o -10 7 1 1155.05 1110.54 68.90 o -9 7 1 13.06 18.50 14.19 o -8 7 1 2.02 0.99 9.73 o -7 7 1 4401.94 4438.76 97.10 o -6 7 1 4386.58 4297.06 73.70 o -5 7 1 59.07 34.44 14.40 o -4 7 1 3150.09 3210.95 55.38 o -3 7 1 17156.79 17243.04 169.92 o -2 7 1 4702.05 4978.23 48.36 o -1 7 1 917.29 713.52 16.47 o 0 7 1 4626.28 4289.54 60.37 o 1 7 1 371.56 356.07 11.71 o 2 7 1 564.04 666.03 17.59 o 3 7 1 11308.05 11006.77 117.30 o 4 7 1 10370.15 10065.93 121.76 o 5 7 1 599.21 616.37 27.55 o 6 7 1 1542.79 1429.87 43.04 o 7 7 1 3065.38 3085.22 89.33 o 8 7 1 220.78 171.69 21.53 o 9 7 1 601.45 677.00 34.91 o 10 7 1 1945.46 1950.33 83.79 o 11 7 1 58.16 80.41 22.67 o 12 7 1 20.28 33.89 21.63 o -12 8 1 1545.49 1565.72 85.72 o -11 8 1 3493.83 3505.68 232.16 o -10 8 1 161.06 193.84 28.29 o -9 8 1 19.18 -0.95 18.96 o -8 8 1 48.93 45.43 11.10 o -7 8 1 436.82 444.55 30.52 o -6 8 1 1149.01 1174.40 40.06 o -5 8 1 4.53 3.82 6.23 o -4 8 1 15.55 6.65 7.66 o -3 8 1 4.01 7.97 7.31 o -2 8 1 28088.73 27636.01 274.55 o -1 8 1 18329.71 17321.97 202.94 o 0 8 1 115.70 137.24 8.46 o 1 8 1 1960.68 1814.62 27.47 o 2 8 1 7849.67 7741.00 94.23 o 3 8 1 1035.93 1038.00 64.47 o 4 8 1 2279.12 2056.43 38.68 o 5 8 1 2191.77 2087.52 50.39 o 6 8 1 55.48 64.32 10.59 o 7 8 1 5.59 9.24 9.34 o 8 8 1 1470.38 1468.86 49.88 o 9 8 1 2017.07 1969.43 60.59 o 10 8 1 127.05 127.47 24.07 o 11 8 1 35.89 35.75 17.82 o 12 8 1 375.92 357.05 42.67 o -12 9 1 335.95 308.08 55.38 o -11 9 1 355.68 362.51 40.28 o -10 9 1 272.10 326.27 35.58 o -9 9 1 41.47 14.49 17.70 o -8 9 1 167.77 137.84 16.41 o -7 9 1 14.93 -5.70 9.28 o -6 9 1 1371.12 1348.18 43.65 o -5 9 1 65.55 70.69 9.86 o -4 9 1 2706.99 2746.34 55.19 o -3 9 1 2309.15 2328.50 38.89 o -2 9 1 3781.92 3911.33 42.40 o -1 9 1 5047.18 5037.05 48.77 o 0 9 1 4704.79 4533.84 60.85 o 1 9 1 251.66 238.80 14.21 o 2 9 1 1633.84 1637.00 29.23 o 3 9 1 6386.32 6069.33 89.85 o 4 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