# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 031113E in P2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 184.39 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.7560 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 7.2176 _cell_length_b 9.2542 _cell_length_c 8.8639 _cell_angle_alpha 90.000 _cell_angle_beta 99.377 _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 -12 0 3.50 71.82 45.25 o 1 -11 0 2331.87 2620.09 131.20 o 2 -11 0 440.55 480.52 52.98 o 3 -11 0 1037.48 1178.21 59.38 o 4 -11 0 1394.05 1421.86 96.72 o 0 -10 0 2938.98 3118.28 142.67 o 1 -10 0 1072.56 1152.17 52.45 o 2 -10 0 576.46 617.82 40.69 o 3 -10 0 1943.59 2025.17 100.37 o 4 -10 0 689.43 619.21 43.57 o 5 -10 0 2869.46 3072.71 132.17 o 1 -9 0 168.48 175.30 18.95 o 2 -9 0 3521.68 3543.15 88.78 o 3 -9 0 1060.32 1026.60 49.20 o 4 -9 0 4595.47 4741.42 184.38 o 5 -9 0 315.97 317.33 33.86 o 6 -9 0 1262.05 1405.63 94.95 o 0 -8 0 6146.90 6227.84 165.56 o 1 -8 0 921.82 962.78 34.57 o 2 -8 0 1163.36 1137.97 38.62 o 3 -8 0 4066.70 3964.92 96.67 o 4 -8 0 92.34 72.95 48.97 o 5 -8 0 4489.71 4377.63 135.31 o 6 -8 0 38.21 24.35 23.89 o 7 -8 0 2835.92 3004.22 150.55 o 1 -7 0 8516.62 8653.98 155.05 o 2 -7 0 2701.57 2744.10 68.66 o 3 -7 0 3927.18 3782.74 90.84 o 4 -7 0 2280.89 2249.22 63.30 o 5 -7 0 1181.21 1122.37 52.36 o 6 -7 0 747.54 766.42 46.50 o 7 -7 0 1816.82 1867.77 78.69 o 0 -6 0 10171.85 10481.36 258.73 o 1 -6 0 208.13 215.16 13.08 o 2 -6 0 9110.46 9152.17 162.58 o 3 -6 0 710.68 711.89 24.43 o 4 -6 0 991.93 1015.95 36.67 o 5 -6 0 1938.00 1773.06 67.41 o 6 -6 0 1340.54 1286.39 99.64 o 7 -6 0 1764.00 1769.30 125.68 o 8 -6 0 693.65 712.11 64.87 o 1 -5 0 15933.46 15953.83 271.56 o 2 -5 0 1630.28 1674.25 37.20 o 3 -5 0 168.81 167.79 13.01 o 4 -5 0 4869.05 4787.47 109.16 o 5 -5 0 107.04 106.73 21.52 o 6 -5 0 2806.41 2627.32 89.61 o 7 -5 0 1878.64 1981.41 119.34 o 8 -5 0 2352.95 2484.23 94.38 o 0 -4 0 5847.06 6434.19 159.33 o 1 -4 0 1690.79 1809.84 36.82 o 2 -4 0 3595.49 3812.58 71.44 o 3 -4 0 20316.49 19783.44 392.51 o 4 -4 0 1595.09 1585.87 45.28 o 5 -4 0 5516.28 5570.34 150.61 o 6 -4 0 268.33 250.60 26.16 o 7 -4 0 1194.95 1119.71 82.87 o 8 -4 0 425.38 369.24 36.83 o 1 -3 0 264.33 273.21 10.29 o 2 -3 0 4352.08 3989.78 118.75 o 3 -3 0 3099.39 3074.09 62.64 o 4 -3 0 11093.68 10976.31 292.01 o 5 -3 0 2501.70 2356.07 78.56 o 6 -3 0 4452.78 4446.46 128.63 o 7 -3 0 66.18 63.80 22.44 o 8 -3 0 421.18 392.60 36.76 o 9 -3 0 411.96 423.27 39.64 o 0 -2 0 14079.03 14610.32 345.81 o 1 -2 0 15971.72 16150.33 346.57 o 2 -2 0 8818.57 8296.16 167.02 o 3 -2 0 21031.60 21474.63 439.18 o 4 -2 0 3349.48 3344.58 81.75 o 5 -2 0 9475.01 8966.84 230.89 o 6 -2 0 2833.79 2780.14 87.70 o 7 -2 0 1567.82 1445.47 60.43 o 8 -2 0 918.61 1007.10 52.33 o 9 -2 0 509.23 565.08 93.78 o 1 -1 0 8073.62 8323.56 263.71 o 2 -1 0 2539.98 2553.45 61.03 o 3 -1 0 577.28 552.21 19.53 o 4 -1 0 3568.30 3447.50 86.03 o 5 -1 0 389.57 388.52 21.63 o 6 -1 0 2339.53 2324.80 78.59 o 7 -1 0 1814.52 1713.58 67.15 o 8 -1 0 1999.84 2130.50 80.50 o 9 -1 0 1345.25 1281.04 94.24 o 1 0 0 1449.32 1525.71 57.78 o 2 0 0 16764.20 16716.75 438.01 o 3 0 0 690.53 672.18 22.22 o 4 0 0 14.19 12.02 10.97 o 5 0 0 301.49 318.95 19.74 o 6 0 0 2367.67 2368.66 78.38 o 7 0 0 5568.41 5567.49 158.07 o 8 0 0 4910.33 4906.21 212.81 o 2 1 0 2857.94 2967.68 80.30 o 3 1 0 491.37 478.84 25.00 o 4 1 0 3967.48 3961.44 88.38 o 5 1 0 468.03 474.20 27.84 o 6 1 0 2419.25 2503.95 114.76 o 7 1 0 1932.91 1828.33 98.62 o 3 2 0 20749.29 20539.10 730.81 o 4 2 0 3513.51 3749.99 142.16 o 5 2 0 9206.18 8975.23 331.63 o 6 2 0 2691.87 2554.79 123.14 o 7 2 0 1514.63 1393.18 84.77 o 4 3 0 11181.31 10935.10 394.47 o 5 3 0 2707.02 2685.78 115.11 o 6 3 0 4497.44 4272.19 182.03 o 5 4 0 5392.61 5001.75 210.52 o 5 5 0 157.88 146.96 37.66 o -1 -12 1 236.80 242.74 47.02 o 0 -12 1 139.70 212.87 47.50 o -4 -11 1 221.46 245.43 50.71 o -3 -11 1 1779.70 1833.81 76.66 o -2 -11 1 480.90 525.70 39.50 o -1 -11 1 828.31 985.18 72.08 o 0 -11 1 1375.68 1397.86 88.84 o 1 -11 1 150.00 164.34 29.23 o 2 -11 1 1613.78 1568.01 97.09 o 3 -11 1 946.12 1049.96 81.74 o -5 -10 1 190.88 192.61 43.81 o -4 -10 1 2282.79 2331.64 151.53 o -3 -10 1 969.66 1000.59 51.79 o -2 -10 1 1009.92 1135.94 54.23 o -1 -10 1 3567.24 3597.60 142.94 o 0 -10 1 1154.11 1223.08 53.93 o 1 -10 1 4295.27 4351.56 161.23 o 2 -10 1 772.26 704.00 50.60 o 3 -10 1 1030.73 1073.37 53.07 o 4 -10 1 573.24 626.23 43.67 o 5 -10 1 817.07 864.73 75.52 o -6 -9 1 1160.01 1094.41 59.42 o -5 -9 1 513.40 514.25 39.03 o -4 -9 1 101.17 82.90 23.63 o -3 -9 1 2146.91 2104.71 77.23 o -2 -9 1 6062.53 5976.59 278.93 o -1 -9 1 217.75 241.02 25.76 o 0 -9 1 3903.43 3952.27 95.44 o 1 -9 1 1235.68 1235.80 52.23 o 2 -9 1 2752.28 2831.75 74.99 o 3 -9 1 477.05 459.83 28.49 o 4 -9 1 754.00 769.85 45.14 o 5 -9 1 2112.64 2039.31 81.33 o 6 -9 1 674.42 627.45 62.65 o -7 -8 1 3061.31 3095.84 155.68 o -6 -8 1 467.10 461.42 38.22 o -5 -8 1 341.48 319.33 31.42 o -4 -8 1 1156.94 1130.16 51.78 o -3 -8 1 2228.33 2321.95 217.88 o -2 -8 1 2004.25 1957.45 56.28 o -1 -8 1 7880.23 8214.44 175.38 o 0 -8 1 2671.17 2682.75 85.48 o 1 -8 1 7574.79 7588.09 140.14 o 2 -8 1 650.03 662.29 28.78 o 3 -8 1 867.91 803.02 34.11 o 4 -8 1 661.06 703.92 33.27 o 5 -8 1 619.66 588.76 40.14 o 6 -8 1 1967.91 2017.71 82.14 o -7 -7 1 1537.34 1635.41 72.31 o -6 -7 1 355.48 357.37 32.58 o -5 -7 1 6221.88 6252.15 210.84 o -4 -7 1 137.69 162.39 23.12 o -3 -7 1 8189.96 7782.56 167.65 o -2 -7 1 498.12 496.27 23.56 o -1 -7 1 2015.24 2121.24 55.59 o 0 -7 1 3419.43 3521.62 70.23 o 1 -7 1 3124.08 3114.55 64.10 o 2 -7 1 3868.54 3949.26 79.07 o 3 -7 1 5519.99 5468.77 108.56 o 4 -7 1 3002.44 2947.23 78.02 o 5 -7 1 2564.16 2571.54 73.04 o 6 -7 1 818.66 840.66 47.94 o 7 -7 1 1285.62 1335.76 65.63 o -8 -6 1 379.13 355.37 36.90 o -7 -6 1 213.11 155.09 50.10 o -6 -6 1 3667.50 3579.13 114.39 o -5 -6 1 103.61 129.11 21.66 o -4 -6 1 9877.98 9418.18 245.82 o -3 -6 1 764.49 757.49 29.44 o -2 -6 1 7353.60 7374.39 155.69 o -1 -6 1 317.39 385.54 25.90 o 0 -6 1 386.08 428.01 18.00 o 1 -6 1 1829.04 1818.08 57.02 o 2 -6 1 4831.80 4734.74 90.54 o 3 -6 1 4206.17 3968.95 79.98 o 4 -6 1 2851.48 2936.82 65.13 o 5 -6 1 2776.69 2616.47 72.16 o 6 -6 1 1367.49 1293.24 58.47 o 7 -6 1 1.94 -7.91 24.08 o 8 -6 1 548.13 574.11 62.61 o -8 -5 1 1110.73 1162.34 59.66 o -7 -5 1 1331.73 1280.66 58.51 o -6 -5 1 1123.97 1097.00 68.03 o -5 -5 1 7178.90 6982.17 189.05 o -4 -5 1 328.32 356.88 21.11 o -3 -5 1 9462.40 9105.27 188.77 o -2 -5 1 3220.86 3306.01 63.25 o -1 -5 1 4251.37 4386.26 80.63 o 0 -5 1 7891.19 7947.85 139.56 o 1 -5 1 5436.12 5646.13 102.48 o 2 -5 1 940.21 912.73 34.83 o 3 -5 1 4807.55 4716.56 91.11 o 4 -5 1 3637.85 3456.14 84.57 o 5 -5 1 4998.45 4764.45 241.77 o 6 -5 1 1705.37 1716.86 72.06 o 7 -5 1 2764.25 2845.92 108.84 o 8 -5 1 286.34 244.70 35.86 o -8 -4 1 370.48 414.39 49.89 o -7 -4 1 1414.73 1369.47 59.52 o -6 -4 1 949.29 913.41 53.28 o -5 -4 1 2197.72 2212.70 98.83 o -4 -4 1 2536.39 2463.88 66.61 o -3 -4 1 2621.28 2603.35 61.91 o -2 -4 1 1573.46 1686.08 35.07 o -1 -4 1 18300.41 18900.18 318.25 o 0 -4 1 1099.37 1173.77 25.99 o 1 -4 1 12810.47 13719.63 234.06 o 2 -4 1 4386.61 4389.58 82.17 o 3 -4 1 9088.09 8745.96 182.16 o 4 -4 1 1277.78 1245.32 39.96 o 5 -4 1 651.26 641.41 37.28 o 6 -4 1 3495.43 3112.81 101.93 o 7 -4 1 1928.89 1968.42 76.96 o 8 -4 1 1609.75 1649.80 72.73 o -9 -3 1 146.93 148.94 50.33 o -8 -3 1 5526.57 5434.29 160.46 o -7 -3 1 1053.42 1086.46 50.29 o -6 -3 1 4830.45 4741.87 135.75 o -5 -3 1 202.43 183.31 20.57 o -4 -3 1 909.89 913.55 31.74 o -3 -3 1 1037.27 1088.08 30.46 o -2 -3 1 6657.17 6476.50 113.35 o -1 -3 1 7458.85 7959.06 196.55 o 0 -3 1 28337.96 28943.00 481.87 o 1 -3 1 10340.43 10671.69 182.52 o 2 -3 1 7618.50 7263.12 181.31 o 3 -3 1 1562.60 1659.86 44.39 o 4 -3 1 987.90 1029.07 42.11 o 5 -3 1 2586.87 2543.55 115.84 o 6 -3 1 907.19 944.64 46.03 o 7 -3 1 5238.86 5143.10 190.67 o 8 -3 1 844.76 827.43 49.14 o -9 -2 1 2230.18 2345.70 125.63 o -8 -2 1 610.52 586.83 40.72 o -7 -2 1 4339.59 4337.02 128.17 o -6 -2 1 5166.12 5027.10 140.36 o -5 -2 1 60.09 76.76 14.99 o -4 -2 1 5287.40 5311.00 121.59 o -3 -2 1 5596.35 5887.71 126.36 o -2 -2 1 5510.99 5589.59 115.34 o -1 -2 1 11481.78 11909.24 231.47 o 0 -2 1 8504.38 9040.21 282.14 o 1 -2 1 28321.63 28660.48 976.37 o 2 -2 1 4055.65 4005.86 104.34 o 3 -2 1 4498.25 4815.35 102.66 o 4 -2 1 5298.41 5266.82 142.40 o 5 -2 1 1321.24 1207.11 60.66 o 6 -2 1 2341.83 2314.93 81.41 o 7 -2 1 539.84 512.79 36.13 o 8 -2 1 4093.12 4201.16 142.78 o 9 -2 1 1144.42 1000.34 90.45 o -9 -1 1 715.88 844.21 70.80 o -8 -1 1 942.42 901.34 53.48 o -7 -1 1 550.90 561.23 35.23 o -6 -1 1 2911.28 2920.50 75.49 o -5 -1 1 7124.83 7166.01 160.71 o -4 -1 1 233.18 220.75 14.93 o -3 -1 1 17635.96 17845.68 362.96 o -2 -1 1 18743.80 18378.38 472.65 o -1 -1 1 1624.27 1724.93 48.05 o 0 -1 1 5583.33 5795.39 114.74 o 1 -1 1 9250.13 9089.12 201.71 o 2 -1 1 10714.90 10269.14 205.12 o 3 -1 1 10908.25 11508.05 280.54 o 4 -1 1 9718.09 9485.47 244.47 o 5 -1 1 2580.72 2544.52 81.25 o 6 -1 1 1208.49 1193.91 56.47 o 7 -1 1 895.96 881.91 71.53 o 8 -1 1 420.61 352.87 56.18 o 9 -1 1 617.79 622.87 73.24 o -8 0 1 640.46 721.82 58.96 o -7 0 1 370.48 369.19 29.26 o -6 0 1 7980.45 8038.72 180.17 o -5 0 1 265.43 258.29 18.71 o -4 0 1 23108.03 23425.02 485.05 o -3 0 1 330.93 348.74 15.50 o -2 0 1 19375.85 19188.24 429.42 o -1 0 1 2.48 29.78 15.62 o 0 0 1 932.30 796.02 31.42 o 1 0 1 36.71 110.53 13.54 o 2 0 1 11731.97 11705.06 391.90 o 3 0 1 2889.76 2849.55 80.58 o 4 0 1 13509.21 13320.60 329.88 o 5 0 1 5789.44 5618.97 153.27 o 6 0 1 7676.37 7426.88 292.19 o 7 0 1 519.47 436.48 53.27 o 8 0 1 1130.78 1101.63 83.81 o 9 0 1 295.01 392.03 57.62 o -7 1 1 646.93 676.43 55.53 o -6 1 1 2764.03 2773.36 74.87 o -5 1 1 7227.45 7254.51 160.65 o -4 1 1 216.80 240.15 15.14 o -3 1 1 17053.85 17062.08 359.42 o -2 1 1 18782.93 18445.08 376.34 o -1 1 1 2070.42 2040.61 64.27 o 2 1 1 11369.99 10122.61 365.02 o 3 1 1 10909.31 11145.01 406.82 o 4 1 1 9948.54 10089.04 358.19 o 6 1 1 1467.38 1418.50 81.60 o 7 1 1 804.76 706.54 63.96 o 8 1 1 500.13 478.48 58.42 o -6 2 1 4992.54 4964.54 166.28 o -5 2 1 29.54 77.02 38.87 o -4 2 1 5337.96 5490.52 154.79 o -3 2 1 5405.95 5438.47 158.77 o -2 2 1 6036.94 5943.34 247.34 o -1 2 1 10934.11 11399.15 483.90 o 0 2 1 8888.56 9676.79 379.89 o 3 2 1 4287.72 4330.91 179.74 o 4 2 1 5595.14 5383.11 208.84 o 5 2 1 1286.60 1434.82 78.87 o 6 2 1 2775.12 2669.39 123.90 o 7 2 1 407.75 382.98 52.49 o 8 2 1 4081.13 3955.43 187.60 o -5 3 1 188.73 195.03 29.30 o -4 3 1 933.19 971.52 62.67 o -3 3 1 903.25 951.09 62.74 o -2 3 1 6692.76 6529.09 280.29 o 4 3 1 1057.36 1072.23 63.70 o 5 3 1 2284.16 2269.15 115.50 o 6 3 1 942.48 868.24 66.50 o 7 3 1 5470.85 5422.69 224.46 o -4 4 1 2852.15 2800.02 109.38 o 5 4 1 690.61 731.00 56.80 o 6 4 1 3647.54 3371.15 150.40 o 5 5 1 4771.54 4826.79 199.19 o 6 5 1 1732.11 1919.52 104.45 o -1 -12 2 1043.14 899.35 79.29 o 0 -12 2 3179.84 3357.85 165.45 o -4 -11 2 1171.81 1177.61 86.99 o -3 -11 2 195.41 197.59 33.94 o -2 -11 2 3528.10 3834.87 179.53 o -1 -11 2 1719.81 1780.27 95.28 o 0 -11 2 1227.81 1312.05 85.06 o 1 -11 2 901.75 1005.44 74.82 o 2 -11 2 376.38 396.66 44.83 o 3 -11 2 753.66 801.11 73.28 o -5 -10 2 3501.76 3500.23 171.19 o -4 -10 2 216.18 266.38 33.01 o -3 -10 2 2726.52 2527.45 154.61 o -2 -10 2 1102.88 1183.84 56.63 o -1 -10 2 1638.54 1640.21 66.60 o 0 -10 2 1682.21 1808.14 70.54 o 1 -10 2 1344.32 1529.42 90.09 o 2 -10 2 3304.45 3330.32 109.98 o 3 -10 2 939.08 1037.30 55.80 o 4 -10 2 1844.28 1985.57 80.00 o -6 -9 2 2281.48 2280.57 154.08 o -5 -9 2 703.01 790.05 47.45 o -4 -9 2 3465.57 3471.28 113.87 o -3 -9 2 1316.90 1309.04 58.63 o -2 -9 2 1031.01 1096.81 51.53 o -1 -9 2 129.40 129.24 22.82 o 0 -9 2 31.43 1.92 19.06 o 1 -9 2 3601.84 3549.27 88.87 o 2 -9 2 836.65 863.14 44.06 o 3 -9 2 5131.17 5149.08 123.50 o 4 -9 2 1261.48 1382.81 50.90 o 5 -9 2 1434.07 1564.17 70.71 o -7 -8 2 443.37 507.83 62.34 o -6 -8 2 1229.72 1175.37 58.66 o -5 -8 2 3257.76 3165.24 160.06 o -4 -8 2 1026.56 1036.51 50.25 o -3 -8 2 4745.09 4446.18 131.44 o -2 -8 2 443.97 471.70 31.19 o -1 -8 2 3715.06 3684.90 88.24 o 0 -8 2 409.23 438.20 23.56 o 1 -8 2 1729.41 1642.68 48.79 o 2 -8 2 2452.45 2383.01 55.28 o 3 -8 2 2518.62 2524.33 69.92 o 4 -8 2 3270.97 3131.48 84.66 o 5 -8 2 1290.56 1362.88 51.05 o 6 -8 2 1733.68 1796.28 103.07 o -7 -7 2 1602.72 1504.94 68.10 o -6 -7 2 1229.54 1275.26 62.21 o -5 -7 2 739.73 793.32 43.86 o -4 -7 2 1891.60 1875.00 69.22 o -3 -7 2 2604.27 2536.50 83.49 o -2 -7 2 3717.87 3823.12 111.93 o -1 -7 2 11257.33 11296.17 232.66 o 0 -7 2 2854.08 2854.59 69.92 o 1 -7 2 4889.12 4866.08 93.71 o 2 -7 2 3709.82 3790.66 77.55 o 3 -7 2 1942.25 1868.98 47.31 o 4 -7 2 155.05 208.90 18.92 o 5 -7 2 622.92 639.50 34.44 o 6 -7 2 1978.08 1971.28 78.92 o 7 -7 2 416.49 399.87 54.20 o -8 -6 2 3185.98 3136.37 110.98 o -7 -6 2 350.07 307.19 31.14 o -6 -6 2 1892.26 1865.47 71.96 o -5 -6 2 192.70 221.37 25.58 o -4 -6 2 470.53 435.77 35.64 o -3 -6 2 5865.89 5762.99 215.87 o -2 -6 2 6025.03 5965.77 128.31 o -1 -6 2 3194.70 3398.58 78.31 o 0 -6 2 5884.29 6082.60 110.92 o 1 -6 2 2494.32 2488.67 59.85 o 2 -6 2 524.20 569.48 26.36 o 3 -6 2 985.55 978.74 30.39 o 4 -6 2 1165.65 1179.43 43.02 o 5 -6 2 3826.18 3656.20 94.13 o 6 -6 2 90.12 90.83 24.79 o 7 -6 2 3568.29 3767.49 206.79 o -8 -5 2 385.54 431.39 38.83 o -7 -5 2 5678.01 5468.46 160.82 o -6 -5 2 1076.94 1045.10 63.19 o -5 -5 2 274.79 261.64 24.80 o -4 -5 2 1483.58 1398.58 53.09 o -3 -5 2 6580.42 6559.71 139.07 o -2 -5 2 2271.22 2353.54 56.32 o -1 -5 2 7745.80 8157.31 142.72 o 0 -5 2 11708.60 11855.21 204.45 o 1 -5 2 6422.74 6485.90 117.23 o 2 -5 2 6600.17 6871.64 125.70 o 3 -5 2 2990.82 2870.71 61.74 o 4 -5 2 2362.01 2294.09 62.85 o 5 -5 2 2473.80 2346.82 67.50 o 6 -5 2 1078.47 1039.46 51.33 o 7 -5 2 345.12 387.86 35.73 o 8 -5 2 2474.22 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