# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 030715F in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 183.45 _exptl_crystal_F_000 724.00 _reflns_d_resolution_high 0.7475 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7457 _cell_length_b 12.7795 _cell_length_c 13.3149 _cell_angle_alpha 113.132 _cell_angle_beta 104.763 _cell_angle_gamma 96.916 _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 0 0 1819.07 1732.44 63.82 o 2 0 0 22.05 30.78 6.77 o 3 0 0 2745.27 2991.30 66.51 o 4 0 0 10688.27 11086.65 285.07 o 5 0 0 5293.78 5160.42 155.41 o 6 0 0 3226.48 3162.06 76.34 o 7 0 0 2967.06 2942.77 74.43 o 8 0 0 329.91 318.99 21.13 o 9 0 0 1749.58 1668.85 52.77 o 10 0 0 1.80 8.45 27.37 o 11 0 0 1304.17 1400.10 62.57 o 12 0 0 86.37 61.09 39.25 o -12 1 0 6.30 21.67 30.72 o -11 1 0 1291.33 1337.47 106.49 o -10 1 0 25.58 12.89 21.03 o -9 1 0 425.46 469.32 26.92 o -8 1 0 145.33 122.02 17.23 o -7 1 0 1283.02 1164.43 37.27 o -6 1 0 1639.02 1608.55 44.12 o -5 1 0 3269.42 3238.77 94.00 o -4 1 0 3138.51 2918.99 66.77 o -3 1 0 2973.35 3051.72 67.38 o -2 1 0 5049.30 5042.00 127.35 o -1 1 0 1150.03 1168.95 45.39 o 1 1 0 2031.17 1987.11 102.05 o 2 1 0 5623.03 5616.19 127.45 o 3 1 0 459.47 466.63 15.89 o 4 1 0 9678.02 10027.18 211.12 o 5 1 0 272.85 255.64 14.99 o 6 1 0 2563.69 2418.38 124.63 o 7 1 0 1247.52 1272.84 40.32 o 8 1 0 984.88 1015.31 66.38 o 9 1 0 990.03 1013.80 39.83 o 10 1 0 179.40 139.08 22.55 o 11 1 0 715.93 704.65 44.62 o -12 2 0 355.40 402.59 39.75 o -11 2 0 915.38 998.92 51.16 o -10 2 0 66.68 35.01 21.17 o -9 2 0 2951.17 2971.91 83.39 o -8 2 0 23.51 35.26 15.32 o -7 2 0 3597.51 3535.16 176.89 o -6 2 0 1582.86 1560.38 43.11 o -5 2 0 2494.88 2320.97 56.47 o -4 2 0 1924.60 1814.28 45.32 o -3 2 0 5726.60 5404.11 169.67 o -2 2 0 21926.78 21899.59 445.80 o -1 2 0 21704.07 20197.13 708.20 o 0 2 0 11357.83 11188.46 281.84 o 1 2 0 2859.74 2869.46 77.21 o 2 2 0 19150.85 18622.98 381.21 o 3 2 0 44.67 75.65 9.04 o 4 2 0 4976.78 4962.53 109.81 o 5 2 0 405.13 481.93 20.24 o 6 2 0 6983.98 6925.14 153.94 o 7 2 0 2531.28 2498.77 66.85 o 8 2 0 830.03 863.43 34.95 o 9 2 0 1264.57 1283.68 45.75 o 10 2 0 572.33 575.48 32.41 o 11 2 0 723.01 728.68 70.31 o -12 3 0 879.89 818.23 50.61 o -11 3 0 389.35 391.12 33.80 o -10 3 0 22.66 16.47 27.82 o -9 3 0 1865.15 1849.18 67.21 o -8 3 0 784.84 847.89 39.54 o -7 3 0 6638.37 6706.98 149.21 o -6 3 0 0.45 8.87 10.25 o -5 3 0 4393.37 4418.29 85.58 o -4 3 0 13.51 14.58 8.16 o -3 3 0 16625.07 17514.54 440.87 o -2 3 0 2556.12 2580.42 56.90 o -1 3 0 2176.59 2227.15 98.64 o 0 3 0 4857.01 4777.52 171.67 o 1 3 0 933.51 873.67 30.16 o 2 3 0 5032.81 5237.06 112.48 o 3 3 0 1767.87 1835.02 45.54 o 4 3 0 2932.35 2937.19 72.49 o 5 3 0 73.13 50.61 11.49 o 6 3 0 2170.14 2162.57 71.86 o 7 3 0 156.92 163.80 18.14 o 8 3 0 990.47 975.44 37.98 o 9 3 0 216.73 166.25 22.16 o 10 3 0 920.70 957.50 142.66 o 11 3 0 333.85 304.96 41.01 o -12 4 0 665.05 638.39 45.24 o -11 4 0 389.08 390.99 33.04 o -10 4 0 358.06 356.40 30.76 o -9 4 0 1614.12 1714.69 119.80 o -8 4 0 1568.12 1583.13 71.15 o -7 4 0 5157.78 5264.43 119.92 o -6 4 0 0.63 15.94 10.49 o -5 4 0 4394.91 4528.80 126.00 o -4 4 0 1.07 -1.01 7.94 o -3 4 0 14320.89 14536.85 306.05 o -2 4 0 5353.50 5368.79 114.16 o -1 4 0 13274.88 13026.38 331.22 o 0 4 0 4800.73 4538.45 169.29 o 1 4 0 2444.43 2313.55 92.70 o 2 4 0 2545.57 2235.50 67.41 o 3 4 0 5.28 -7.05 8.36 o 4 4 0 1839.01 1697.50 56.74 o 5 4 0 87.11 82.62 12.47 o 6 4 0 6035.31 5950.86 136.72 o 7 4 0 756.81 714.88 30.59 o 8 4 0 545.78 581.41 33.43 o 9 4 0 166.84 167.71 30.91 o 10 4 0 1207.70 1293.92 51.55 o -12 5 0 735.66 810.05 50.15 o -11 5 0 516.84 516.12 36.98 o -10 5 0 758.64 729.30 47.10 o -9 5 0 994.90 1041.02 47.05 o -8 5 0 2197.68 2254.32 75.09 o -7 5 0 3335.12 3440.36 84.06 o -6 5 0 568.80 537.23 39.76 o -5 5 0 6474.93 6350.73 138.32 o -4 5 0 9.83 22.02 15.97 o -3 5 0 10928.51 10645.07 317.82 o -2 5 0 604.68 610.64 32.59 o -1 5 0 13677.02 13064.85 334.48 o 0 5 0 330.08 356.72 20.62 o 1 5 0 6684.18 6596.35 140.52 o 2 5 0 5410.73 5757.66 125.27 o 3 5 0 1849.61 1745.71 45.83 o 4 5 0 2215.33 1964.72 80.89 o 5 5 0 424.06 404.87 21.55 o 6 5 0 2682.90 2720.90 91.79 o 7 5 0 1.08 33.01 36.86 o 8 5 0 506.20 521.67 30.44 o 9 5 0 2.16 -3.95 23.12 o 10 5 0 843.27 881.19 58.53 o -12 6 0 648.42 599.32 66.04 o -11 6 0 46.65 59.49 28.33 o -10 6 0 876.56 890.84 46.08 o -9 6 0 799.54 768.86 39.94 o -8 6 0 262.59 259.41 29.77 o -7 6 0 435.49 395.06 25.94 o -6 6 0 1960.21 1932.78 59.45 o -5 6 0 3663.93 3527.19 81.69 o -4 6 0 60.12 112.41 33.25 o -3 6 0 6586.28 7232.79 154.64 o -2 6 0 3417.59 3679.95 82.30 o -1 6 0 8205.72 8431.73 401.37 o 0 6 0 2302.48 2583.40 78.19 o 1 6 0 2749.22 2706.17 100.39 o 2 6 0 946.67 905.87 28.05 o 3 6 0 2988.12 2935.63 71.36 o 4 6 0 2872.99 2691.74 74.35 o 5 6 0 1114.77 1121.83 55.35 o 6 6 0 2322.37 2306.85 65.01 o 7 6 0 45.38 54.65 25.57 o 8 6 0 964.21 918.47 51.38 o 9 6 0 106.57 57.88 33.78 o 10 6 0 561.29 603.42 79.86 o -12 7 0 806.07 761.56 48.77 o -11 7 0 15.58 20.19 25.36 o -10 7 0 1193.56 1261.25 55.86 o -9 7 0 310.30 316.93 28.38 o -8 7 0 3045.46 2924.61 307.34 o -7 7 0 1453.84 1380.87 41.64 o -6 7 0 1150.57 1178.28 36.10 o -5 7 0 1713.06 1755.08 46.78 o -4 7 0 683.31 616.20 22.27 o -3 7 0 2373.10 2424.82 82.08 o -2 7 0 1703.61 1758.84 59.43 o -1 7 0 6091.70 5852.34 160.85 o 0 7 0 1306.13 1354.75 67.92 o 1 7 0 3380.43 3307.35 99.55 o 2 7 0 57.27 35.79 18.32 o 3 7 0 7741.01 7625.58 210.97 o 4 7 0 375.77 300.58 27.40 o 5 7 0 869.79 910.59 46.18 o 6 7 0 1172.52 1176.92 56.39 o 7 7 0 1127.50 1153.29 58.00 o 8 7 0 1057.08 1138.73 60.26 o 9 7 0 279.66 287.72 59.73 o -12 8 0 939.97 924.58 73.04 o -11 8 0 14.21 30.92 28.23 o -10 8 0 1086.58 1171.89 60.24 o -9 8 0 15.41 -1.77 22.78 o -8 8 0 2126.27 2173.41 116.90 o -7 8 0 118.80 89.62 20.09 o -6 8 0 1602.51 1636.22 46.36 o -5 8 0 437.02 416.50 20.47 o -4 8 0 740.89 753.67 35.22 o -3 8 0 2856.06 2999.28 124.23 o -2 8 0 807.25 765.29 35.97 o -1 8 0 2186.20 2259.50 74.30 o 0 8 0 77.46 111.87 57.17 o 1 8 0 1479.60 1433.27 57.51 o 2 8 0 652.84 661.87 36.80 o 3 8 0 2773.61 2496.57 96.76 o 4 8 0 132.98 106.65 24.49 o 5 8 0 579.13 623.57 40.89 o 6 8 0 624.03 563.78 43.15 o 7 8 0 765.72 727.34 48.23 o 8 8 0 81.25 87.71 48.29 o -11 9 0 179.03 233.79 52.22 o -10 9 0 1178.28 1297.92 85.84 o -9 9 0 242.76 295.57 46.08 o -8 9 0 1734.46 1797.63 101.02 o -7 9 0 0.91 8.87 31.74 o -6 9 0 3292.14 3294.91 137.89 o -5 9 0 231.97 196.58 23.43 o -4 9 0 2906.45 2810.01 90.26 o -3 9 0 1484.86 1527.55 98.29 o -2 9 0 3666.23 3509.00 107.92 o -1 9 0 4773.39 4868.13 142.26 o 0 9 0 24.51 -1.47 40.96 o 1 9 0 2867.85 2705.97 90.26 o 2 9 0 730.48 715.57 50.34 o 3 9 0 2301.57 2212.71 80.79 o 4 9 0 334.84 319.05 31.60 o 5 9 0 1298.11 1389.67 63.95 o 6 9 0 237.08 239.10 35.28 o 7 9 0 772.08 926.01 58.09 o 8 9 0 124.83 157.00 57.34 o -11 10 0 138.00 282.26 54.27 o -10 10 0 375.06 360.07 54.27 o -9 10 0 434.89 378.50 53.93 o -8 10 0 1152.85 1190.80 81.91 o -7 10 0 11.87 16.72 41.30 o -6 10 0 2565.10 2345.76 121.50 o -5 10 0 16.89 -18.17 37.03 o -4 10 0 2971.72 2956.40 109.39 o -3 10 0 250.24 228.76 41.98 o -2 10 0 1330.67 1316.18 55.06 o -1 10 0 59.66 21.30 21.57 o 0 10 0 1328.73 1251.66 72.01 o 1 10 0 1964.44 1997.99 75.37 o 2 10 0 290.62 308.03 30.53 o 3 10 0 920.28 958.42 50.91 o 4 10 0 134.67 114.24 28.29 o 5 10 0 1390.93 1304.28 64.55 o 6 10 0 10.16 -0.52 30.49 o 7 10 0 208.67 300.34 64.85 o -10 11 0 641.16 742.67 77.82 o -9 11 0 320.10 283.28 55.29 o -8 11 0 703.61 870.32 75.43 o -7 11 0 36.35 -1.71 40.27 o -6 11 0 2327.89 2587.40 136.86 o -5 11 0 325.48 215.73 28.21 o -4 11 0 1742.56 1717.99 67.30 o -3 11 0 213.24 170.05 28.78 o -2 11 0 1887.63 1852.62 72.27 o -1 11 0 990.87 999.12 49.16 o 0 11 0 3145.91 3326.04 120.82 o 1 11 0 787.96 785.09 46.75 o 2 11 0 355.81 439.49 61.60 o 3 11 0 943.67 983.34 53.56 o 4 11 0 228.46 244.27 35.63 o 5 11 0 1382.79 1229.67 65.13 o 6 11 0 0.57 -43.69 47.44 o -9 12 0 572.37 657.00 77.48 o -8 12 0 590.09 705.81 77.82 o -7 12 0 297.54 289.42 58.36 o -6 12 0 1640.78 1800.36 113.31 o -5 12 0 106.82 12.97 44.03 o -4 12 0 904.02 887.01 48.25 o -3 12 0 1.61 24.30 27.94 o -2 12 0 1380.00 1495.66 65.70 o -1 12 0 20.76 -2.64 26.18 o 0 12 0 1878.89 2060.33 82.94 o 1 12 0 265.58 270.99 32.85 o 2 12 0 888.47 876.47 51.58 o 3 12 0 375.72 394.71 41.50 o 4 12 0 435.09 347.91 44.11 o 5 12 0 258.36 184.98 58.36 o -8 13 0 278.76 203.76 67.58 o -7 13 0 388.66 430.38 62.80 o -6 13 0 620.31 649.15 73.72 o -5 13 0 203.21 212.29 54.95 o -4 13 0 1260.06 1385.57 65.87 o -3 13 0 45.99 35.67 69.80 o -2 13 0 1251.56 1194.64 60.11 o -1 13 0 44.98 79.49 31.25 o 0 13 0 819.00 816.81 153.41 o 1 13 0 1.42 -6.57 85.67 o 2 13 0 864.35 952.41 59.81 o 3 13 0 299.25 273.38 53.93 o 4 13 0 356.25 344.71 64.16 o -7 14 0 719.29 833.11 89.76 o -6 14 0 322.72 452.91 77.82 o -5 14 0 325.90 218.09 62.46 o -4 14 0 365.30 363.14 66.89 o -3 14 0 583.69 503.35 46.75 o -2 14 0 1275.85 1333.15 68.66 o -1 14 0 3.20 0.49 35.49 o 0 14 0 1015.22 974.45 58.49 o 1 14 0 34.26 -18.24 36.63 o 2 14 0 444.37 401.37 64.16 o -3 15 0 538.20 582.26 79.52 o -2 15 0 652.28 561.78 63.48 o -1 15 0 179.70 166.55 57.00 o 0 15 0 523.20 400.00 66.55 o -1 -15 1 0.05 -46.42 51.88 o 0 -15 1 395.39 419.80 58.02 o 1 -15 1 27.91 36.98 38.77 o 2 -15 1 835.57 877.14 95.22 o 3 -15 1 458.19 385.67 76.45 o 4 -15 1 357.89 363.83 67.58 o 5 -15 1 318.58 209.90 64.16 o -3 -14 1 344.80 380.21 60.41 o -2 -14 1 406.40 510.93 62.46 o -1 -14 1 7.02 31.26 48.12 o 0 -14 1 1315.19 1333.32 67.04 o 1 -14 1 30.11 41.75 62.63 o 2 -14 1 1236.66 1394.45 67.39 o 3 -14 1 77.88 28.67 53.58 o 4 -14 1 956.59 1025.61 87.37 o 5 -14 1 306.21 281.23 61.78 o 6 -14 1 549.52 588.74 78.50 o 7 -14 1 687.77 559.05 71.67 o -4 -13 1 670.31 790.45 77.13 o -3 -13 1 658.88 685.70 51.01 o -2 -13 1 310.38 318.69 37.22 o -1 -13 1 19.58 32.39 30.03 o 0 -13 1 1162.91 1108.82 57.15 o 1 -13 1 95.03 68.72 30.51 o 2 -13 1 1242.46 1260.07 81.74 o 3 -13 1 30.45 31.85 30.81 o 4 -13 1 1067.04 1087.38 85.33 o 5 -13 1 205.48 221.16 52.56 o 6 -13 1 1055.39 1054.62 87.71 o 7 -13 1 350.53 420.82 67.24 o 8 -13 1 514.39 533.11 75.43 o -6 -12 1 140.83 107.85 51.54 o -5 -12 1 781.60 879.19 78.84 o -4 -12 1 392.80 396.86 41.96 o -3 -12 1 355.52 418.38 42.48 o -2 -12 1 438.39 395.10 37.77 o -1 -12 1 390.04 338.95 35.59 o 0 -12 1 2101.62 2218.92 83.77 o 1 -12 1 419.83 401.13 34.51 o 2 -12 1 1522.61 1479.65 64.03 o 3 -12 1 21.04 -29.18 29.18 o 4 -12 1 2353.72 2321.52 126.96 o 5 -12 1 4.81 -3.41 40.61 o 6 -12 1 1595.76 1626.64 105.46 o 8 -12 1 692.80 690.45 69.63 o 9 -12 1 379.95 450.18 68.26 o -7 -11 1 460.66 493.18 67.58 o -6 -11 1 32.32 -24.30 34.56 o -5 -11 1 1009.07 1088.74 61.43 o -4 -11 1 5.34 57.84 27.04 o -3 -11 1 687.03 693.60 65.53 o -2 -11 1 259.54 249.94 30.20 o -1 -11 1 1407.26 1370.32 60.09 o 0 -11 1 1643.67 1648.52 70.48 o 1 -11 1 353.91 376.62 33.70 o 2 -11 1 1135.02 1261.41 55.00 o 3 -11 1 105.99 47.27 50.51 o 4 -11 1 2429.23 2244.82 173.55 o 5 -11 1 150.22 130.38 40.27 o 6 -11 1 1012.90 1181.92 82.25 o 7 -11 1 3.71 -37.54 37.54 o 8 -11 1 1245.24 1039.26 80.55 o 9 -11 1 156.86 242.32 51.88 o 10 -11 1 667.82 843.01 80.89 o -7 -10 1 796.01 873.56 77.82 o -6 -10 1 15.96 26.04 29.26 o -5 -10 1 1683.20 1611.42 93.00 o -4 -10 1 20.16 14.70 25.94 o -3 -10 1 919.29 955.16 49.58 o -2 -10 1 611.71 546.55 36.56 o -1 -10 1 2959.84 2954.52 98.09 o 0 -10 1 1479.26 1373.07 56.97 o 1 -10 1 1052.87 1018.75 46.73 o 2 -10 1 1822.23 1757.39 77.48 o 3 -10 1 508.27 491.15 65.53 o 4 -10 1 2074.56 2229.54 91.64 o 5 -10 1 11.30 64.85 35.84 o 6 -10 1 5282.77 5045.78 217.41 o 7 -10 1 1.15 -17.07 34.81 o 8 -10 1 1180.66 1269.64 84.30 o 9 -10 1 386.45 348.13 56.31 o 10 -10 1 838.51 733.68 66.04 o -8 -9 1 384.93 380.21 61.78 o -7 -9 1 648.37 727.48 51.15 o -6 -9 1 97.30 64.50 26.90 o -5 -9 1 918.82 924.89 50.31 o -4 -9 1 325.75 281.67 29.91 o -3 -9 1 1504.61 1464.60 97.27 o -2 -9 1 730.45 656.15 44.88 o -1 -9 1 1853.01 1817.05 92.49 o 0 -9 1 17.86 7.66 19.11 o 1 -9 1 3382.40 3238.28 100.35 o 2 -9 1 1662.88 1497.25 96.25 o 3 -9 1 2708.10 2683.97 110.92 o 4 -9 1 1214.04 1304.43 51.09 o 5 -9 1 1139.18 1206.87 48.28 o 6 -9 1 2651.69 2972.04 140.96 o 7 -9 1 826.62 780.90 42.32 o 8 -9 1 1590.93 1604.11 61.99 o 9 -9 1 119.37 118.67 27.31 o 10 -9 1 1156.52 1101.42 54.57 o 11 -9 1 134.24 155.31 47.44 o -9 -8 1 561.16 638.57 74.06 o -8 -8 1 497.43 576.26 46.06 o -7 -8 1 959.39 1024.00 56.59 o -6 -8 1 398.90 384.49 34.14 o -5 -8 1 600.46 549.47 54.78 o -4 -8 1 2.63 -0.38 22.36 o -3 -8 1 4117.23 3977.78 121.50 o -2 -8 1 68.81 47.05 18.45 o -1 -8 1 2471.19 2497.17 81.44 o 0 -8 1 624.01 699.03 41.81 o 1 -8 1 3054.29 2973.41 91.18 o 2 -8 1 251.19 209.54 44.71 o 3 -8 1 1953.35 1861.74 48.28 o 4 -8 1 1229.54 1324.55 37.87 o 5 -8 1 1638.80 1619.49 44.46 o 6 -8 1 1545.69 1600.90 61.09 o 7 -8 1 253.86 281.44 24.97 o 8 -8 1 1588.29 1555.61 60.01 o 9 -8 1 5.63 13.13 19.56 o 10 -8 1 1175.24 1260.45 56.75 o 11 -8 1 11.24 17.00 28.04 o -9 -7 1 100.68 114.03 34.18 o -8 -7 1 1153.38 1139.29 59.12 o -7 -7 1 594.86 615.75 41.19 o -6 -7 1 1346.70 1229.79 55.67 o -5 -7 1 1216.03 1162.69 55.29 o -4 -7 1 942.10 868.21 42.31 o -3 -7 1 2451.27 2469.86 62.60 o -2 -7 1 496.11 495.12 20.85 o -1 -7 1 6586.55 6308.67 223.46 o 0 -7 1 88.00 110.00 25.77 o 1 -7 1 8716.22 8966.80 190.22 o 2 -7 1 115.50 116.29 11.00 o 3 -7 1 6011.87 6330.82 137.65 o 4 -7 1 9.23 16.58 10.59 o 5 -7 1 4610.18 4673.30 115.55 o 6 -7 1 1943.30 2018.74 80.94 o 7 -7 1 2352.82 2535.31 91.98 o 8 -7 1 1341.79 1342.33 63.31 o 9 -7 1 465.44 508.61 33.66 o 10 -7 1 1458.35 1419.08 60.67 o 11 -7 1 47.21 95.85 28.18 o 12 -7 1 656.03 705.47 68.26 o -10 -6 1 738.84 924.24 90.10 o -9 -6 1 27.30 1.07 31.01 o -8 -6 1 936.13 949.84 39.94 o -7 -6 1 167.87 163.51 20.48 o -6 -6 1 596.68 557.72 26.92 o -5 -6 1 1027.39 997.39 35.03 o -4 -6 1 136.20 148.78 15.05 o -3 -6 1 3594.52 3611.36 84.44 o -2 -6 1 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