# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Prad in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 275.31 _exptl_crystal_F_000 732.00 _reflns_d_resolution_high 0.7987 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.7088 _cell_length_b 10.7600 _cell_length_c 14.4295 _cell_angle_alpha 88.272 _cell_angle_beta 80.296 _cell_angle_gamma 73.540 _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 28414.78 26998.11 499.14 o 2 0 0 1649.90 1960.20 63.56 o 3 0 0 4507.34 4972.17 113.09 o 4 0 0 6998.10 8230.75 68.53 o 5 0 0 9904.33 11425.41 154.46 o 6 0 0 2513.45 2920.71 45.76 o 7 0 0 82.95 165.95 40.21 o 8 0 0 79.69 276.95 91.70 o 9 0 0 840.90 868.41 57.65 o 10 0 0 960.15 832.56 185.47 o -9 1 0 4462.69 4655.76 179.91 o -8 1 0 11751.57 11835.36 112.87 o -7 1 0 10235.73 10681.46 100.31 o -6 1 0 3590.28 3493.23 53.84 o -5 1 0 33.15 165.74 23.48 o -4 1 0 14310.44 15496.02 189.76 o -3 1 0 19272.49 21542.10 258.78 o -2 1 0 4234.84 4941.18 84.03 o -1 1 0 290.89 605.98 18.91 o 1 1 0 27536.55 27529.86 174.36 o 2 1 0 101.16 229.27 14.44 o 3 1 0 12565.25 14082.10 146.03 o 4 1 0 4249.84 4797.27 61.46 o 5 1 0 8664.28 9806.61 132.59 o 6 1 0 12746.65 14699.97 166.91 o 7 1 0 3048.69 3488.86 85.17 o 8 1 0 2843.80 2901.13 75.65 o 9 1 0 752.39 890.79 60.49 o 10 1 0 627.33 769.16 136.38 o -9 2 0 99.75 306.21 139.78 o -8 2 0 3590.68 3646.19 192.87 o -7 2 0 7577.30 8273.28 100.48 o -6 2 0 3337.03 3618.04 54.82 o -5 2 0 3020.55 3322.83 47.11 o -4 2 0 5529.27 6084.17 129.57 o -3 2 0 42797.44 41341.20 352.53 o -2 2 0 60806.86 57117.09 463.15 o -1 2 0 1795.31 1696.19 45.20 o 0 2 0 864.76 785.16 16.76 o 1 2 0 3444.94 4761.55 87.53 o 2 2 0 1154.94 1340.97 42.91 o 3 2 0 3221.77 4057.93 90.98 o 4 2 0 9428.12 10558.81 77.29 o 5 2 0 17624.96 19395.06 163.98 o 6 2 0 1789.05 1835.08 39.47 o 7 2 0 847.62 920.21 43.84 o 8 2 0 2517.18 2507.53 88.90 o 9 2 0 3476.06 3314.82 89.74 o 10 2 0 1644.90 1749.00 99.43 o -9 3 0 5304.14 4953.43 156.43 o -8 3 0 791.15 909.05 92.28 o -7 3 0 837.77 1010.25 120.75 o -6 3 0 7520.31 7882.22 89.35 o -5 3 0 6376.79 7229.60 76.20 o -4 3 0 10012.39 11336.91 127.98 o -3 3 0 384.87 447.96 21.50 o -2 3 0 3269.77 3185.41 136.80 o -1 3 0 523.07 720.71 44.69 o 0 3 0 76.35 273.27 22.53 o 1 3 0 1242.73 1910.47 44.80 o 2 3 0 33.97 149.16 16.83 o 3 3 0 5702.38 6952.63 47.57 o 4 3 0 14859.14 17006.82 196.39 o 5 3 0 22023.61 22794.83 295.30 o 6 3 0 11639.76 12378.97 157.23 o 7 3 0 620.01 876.91 56.97 o 8 3 0 6021.67 5816.97 116.26 o 9 3 0 9677.82 9681.51 138.63 o 10 3 0 11208.39 11194.97 164.60 o -8 4 0 2292.94 2045.09 111.73 o -7 4 0 1228.93 1262.04 145.56 o -6 4 0 3374.52 3408.65 75.20 o -5 4 0 7171.00 7905.07 123.62 o -4 4 0 11351.22 12763.05 490.49 o -3 4 0 5736.09 5567.83 291.17 o -2 4 0 3256.99 3586.29 73.72 o -1 4 0 238.84 361.75 27.23 o 0 4 0 1494.63 1488.23 79.21 o 1 4 0 15279.53 16757.61 210.94 o 2 4 0 57458.11 55440.08 344.53 o 3 4 0 26246.98 25760.57 307.86 o 4 4 0 168.26 157.39 29.49 o 5 4 0 2063.75 2225.53 57.57 o 6 4 0 5771.17 5846.25 122.33 o 7 4 0 5538.56 6153.72 84.33 o 8 4 0 519.25 651.57 82.27 o 9 4 0 990.92 1101.32 60.61 o 10 4 0 2914.37 2794.89 109.47 o -8 5 0 1869.63 1841.77 80.92 o -7 5 0 4477.88 4700.21 303.81 o -6 5 0 4874.72 5199.34 260.16 o -5 5 0 540.00 737.72 56.71 o -4 5 0 36.70 63.00 25.27 o -3 5 0 15.38 91.04 39.91 o -2 5 0 2578.17 2613.85 98.22 o -1 5 0 4851.56 4052.25 621.81 o 0 5 0 439.39 489.62 69.30 o 1 5 0 38.27 187.29 36.32 o 2 5 0 14569.27 15649.81 263.56 o 3 5 0 26432.94 27002.77 157.10 o 4 5 0 6190.86 6907.54 97.01 o 5 5 0 1201.47 1212.36 31.87 o 6 5 0 6696.50 6879.03 125.43 o 7 5 0 12793.59 13213.44 234.81 o 8 5 0 13332.14 13652.77 168.64 o 9 5 0 3418.03 3394.59 85.57 o 10 5 0 154.76 155.79 75.85 o -7 6 0 258.15 389.91 50.72 o -6 6 0 2319.52 2511.99 68.45 o -5 6 0 3962.63 4103.90 243.62 o -4 6 0 1296.59 1541.49 158.89 o -3 6 0 182.75 248.86 20.83 o -2 6 0 274.05 295.48 35.64 o -1 6 0 25571.86 22640.25 242.86 o 0 6 0 40364.71 36992.09 552.37 o 1 6 0 15580.05 14663.79 322.50 o 2 6 0 983.48 1217.89 37.70 o 3 6 0 1828.34 1774.26 29.16 o 4 6 0 8897.83 9259.62 74.84 o 5 6 0 5218.42 6353.22 63.11 o 6 6 0 588.79 857.22 88.32 o 7 6 0 53.40 71.24 70.94 o 8 6 0 1118.99 1263.04 63.03 o 9 6 0 2275.02 1938.77 169.28 o 10 6 0 378.41 375.80 79.17 o -7 7 0 1817.87 1912.79 84.20 o -6 7 0 1196.24 1391.11 69.85 o -5 7 0 374.12 515.56 47.20 o -4 7 0 5098.15 5280.79 89.71 o -3 7 0 8500.79 8155.14 94.09 o -2 7 0 3207.26 2873.15 169.76 o -1 7 0 32.55 32.77 41.23 o 0 7 0 13086.09 12769.64 344.02 o 1 7 0 16412.52 16728.43 388.75 o 2 7 0 117.71 318.11 71.22 o 3 7 0 616.35 633.34 69.25 o 4 7 0 6593.17 7006.37 65.21 o 5 7 0 12500.56 13622.56 135.73 o 6 7 0 9312.65 9767.95 104.13 o 7 7 0 6705.33 7041.56 113.92 o 8 7 0 1911.84 1887.04 84.87 o 9 7 0 16.65 105.42 102.45 o 10 7 0 2844.42 2342.99 89.20 o -6 8 0 2079.58 2392.40 85.94 o -5 8 0 211.20 298.52 41.61 o -4 8 0 3168.68 3208.74 70.23 o -3 8 0 15891.98 14384.74 134.87 o -2 8 0 20153.97 16579.66 137.14 o -1 8 0 3520.04 2989.67 100.82 o 0 8 0 203.77 443.09 97.69 o 1 8 0 4917.24 4995.56 47.21 o 2 8 0 4189.25 4774.77 139.03 o 3 8 0 1563.39 1863.26 45.62 o 4 8 0 3654.75 3796.99 121.86 o 5 8 0 2366.66 2484.74 54.73 o 6 8 0 1.45 41.98 60.84 o 7 8 0 965.53 997.83 67.54 o 8 8 0 1445.72 1342.34 64.73 o 9 8 0 1544.31 1535.10 134.66 o 10 8 0 19.52 80.88 72.24 o -5 9 0 2949.56 2847.24 78.16 o -4 9 0 1289.37 1165.92 48.33 o -3 9 0 343.31 428.94 31.42 o -2 9 0 2239.13 1672.49 35.34 o -1 9 0 2098.36 1972.37 92.74 o 0 9 0 47.66 51.70 14.69 o 1 9 0 39.94 16.17 25.34 o 2 9 0 1142.68 1387.79 62.57 o 3 9 0 2458.31 2668.57 66.00 o 4 9 0 6131.65 6244.43 216.43 o 5 9 0 12018.08 12432.27 385.09 o 6 9 0 4748.42 5048.81 158.77 o 7 9 0 400.76 431.23 50.60 o 8 9 0 2460.09 2164.19 76.61 o 9 9 0 6524.44 6090.05 118.98 o -4 10 0 3710.30 3702.63 87.00 o -3 10 0 2414.91 2256.62 57.39 o -2 10 0 19.19 28.39 24.62 o -1 10 0 181.19 206.09 28.09 o 0 10 0 1001.95 1213.37 70.53 o 1 10 0 4455.97 4814.82 102.89 o 2 10 0 10992.53 12307.46 532.59 o 3 10 0 5705.24 6152.96 79.51 o 4 10 0 180.19 244.02 34.71 o 5 10 0 2444.11 2573.46 69.13 o 6 10 0 5067.54 4960.62 160.36 o 7 10 0 1405.81 1404.70 72.70 o 8 10 0 174.14 317.18 166.40 o 9 10 0 787.10 1645.23 116.07 o -3 11 0 835.38 702.62 48.18 o -2 11 0 861.40 832.28 47.80 o -1 11 0 364.22 369.51 30.28 o 0 11 0 59.37 132.08 26.81 o 1 11 0 511.78 533.43 42.82 o 2 11 0 7525.74 7929.01 189.74 o 3 11 0 11274.18 11644.61 454.96 o 4 11 0 1011.47 1050.09 44.43 o 5 11 0 467.84 522.74 45.66 o 6 11 0 4434.60 4307.31 94.12 o 7 11 0 7546.67 7382.81 232.90 o 8 11 0 6537.23 6389.47 201.56 o -1 12 0 5927.99 5822.18 76.12 o 0 12 0 7781.61 8656.05 103.53 o 1 12 0 3076.37 3364.48 165.35 o 2 12 0 36.15 77.07 35.56 o 3 12 0 4104.17 4639.84 89.78 o 4 12 0 3343.38 3555.43 70.25 o 5 12 0 653.02 663.66 49.19 o 6 12 0 55.54 75.52 48.12 o 7 12 0 46.44 78.45 58.82 o 1 13 0 3625.76 3971.70 79.97 o 2 13 0 281.89 354.04 40.58 o 3 13 0 522.02 655.91 51.13 o 4 13 0 3423.00 3925.47 100.51 o 5 13 0 4291.37 4788.80 176.45 o -5 -13 1 1634.10 1837.95 112.37 o -4 -13 1 2549.38 2436.39 102.02 o -3 -13 1 1458.06 1491.24 61.98 o -2 -13 1 93.05 123.77 39.99 o -1 -13 1 13.94 96.44 43.35 o -7 -12 1 7840.10 7397.67 137.61 o -6 -12 1 2899.80 2889.85 87.55 o -5 -12 1 1376.64 1394.15 61.88 o -4 -12 1 298.42 417.73 43.18 o -3 -12 1 585.32 690.07 98.29 o -2 -12 1 2468.32 2538.76 105.91 o -1 -12 1 1841.02 1866.49 54.75 o 0 -12 1 2374.02 2499.33 61.92 o 1 -12 1 431.11 693.78 38.59 o -7 -11 1 1072.48 1092.59 159.30 o -6 -11 1 262.25 181.41 52.56 o -5 -11 1 377.77 316.46 45.37 o -4 -11 1 1401.85 1408.51 54.02 o -3 -11 1 552.02 614.88 44.99 o -2 -11 1 885.31 963.48 90.96 o -1 -11 1 4455.91 4844.10 189.32 o 0 -11 1 4987.58 5045.18 78.69 o 1 -11 1 6730.14 6440.97 89.49 o 2 -11 1 1284.95 1246.34 55.81 o 3 -11 1 636.82 653.60 61.40 o -8 -10 1 3878.49 3610.71 118.49 o -7 -10 1 4169.93 4180.66 164.50 o -6 -10 1 933.82 945.94 76.31 o -5 -10 1 120.10 132.07 40.01 o -4 -10 1 3442.55 3303.41 185.28 o -3 -10 1 14334.71 14679.27 249.09 o -2 -10 1 7710.50 7999.28 157.03 o -1 -10 1 1551.41 1919.16 260.20 o 0 -10 1 516.15 578.30 31.94 o 1 -10 1 2621.93 2718.26 62.15 o 2 -10 1 5525.45 4617.37 75.29 o 3 -10 1 669.98 470.25 42.74 o 4 -10 1 800.32 848.44 55.66 o -9 -9 1 13.00 141.15 79.03 o -8 -9 1 93.98 234.00 83.42 o -7 -9 1 1686.32 1686.94 154.05 o -6 -9 1 6452.57 6125.89 141.73 o -5 -9 1 531.70 677.11 126.40 o -4 -9 1 639.50 686.18 40.15 o -3 -9 1 7792.73 8570.86 163.19 o -2 -9 1 14530.03 14954.48 245.36 o -1 -9 1 5532.81 6370.29 317.74 o 0 -9 1 26.98 67.25 23.94 o 1 -9 1 2135.14 2372.08 58.07 o 2 -9 1 9165.31 7299.83 84.88 o 3 -9 1 10511.95 9612.86 113.50 o 4 -9 1 1965.39 1753.52 60.04 o 5 -9 1 351.25 360.37 53.69 o -9 -8 1 3438.23 3423.38 96.60 o -8 -8 1 1845.19 1910.90 85.33 o -7 -8 1 29.62 94.29 70.15 o -6 -8 1 9708.01 9628.43 186.56 o -5 -8 1 24198.94 24067.74 310.72 o -4 -8 1 9200.63 9679.66 160.22 o -3 -8 1 1284.15 1392.46 96.44 o -2 -8 1 414.08 537.35 56.56 o -1 -8 1 3936.51 4477.57 84.45 o 0 -8 1 4311.64 3830.74 233.69 o 1 -8 1 238.86 236.44 24.34 o 2 -8 1 223.49 240.98 25.37 o 3 -8 1 1266.90 1295.13 44.48 o 4 -8 1 1293.72 1202.24 50.75 o 5 -8 1 190.77 268.09 44.63 o 6 -8 1 703.02 744.15 64.27 o -10 -7 1 13.40 211.51 99.35 o -9 -7 1 4503.14 4209.97 121.28 o -8 -7 1 3980.67 3812.97 102.69 o -7 -7 1 1965.68 2028.62 89.78 o -6 -7 1 1005.23 1202.70 75.76 o -5 -7 1 9667.11 10202.20 102.92 o -4 -7 1 15619.69 16534.81 309.29 o -3 -7 1 1887.55 2326.21 39.14 o -2 -7 1 12.80 118.08 96.08 o -1 -7 1 1934.59 2055.07 100.82 o 0 -7 1 14242.96 13734.62 480.45 o 1 -7 1 12824.34 12600.76 391.37 o 2 -7 1 5216.41 5401.17 70.08 o 3 -7 1 7284.04 6893.55 89.87 o 4 -7 1 860.23 800.41 45.54 o 5 -7 1 500.21 522.58 46.07 o 6 -7 1 3331.89 3163.96 93.64 o 7 -7 1 5472.59 5480.99 130.65 o -10 -6 1 2147.46 1992.93 93.53 o -9 -6 1 753.61 925.35 113.68 o -8 -6 1 14441.96 13979.30 160.85 o -7 -6 1 17046.62 16854.97 158.62 o -6 -6 1 6172.29 6164.28 124.28 o -5 -6 1 1119.83 1319.10 63.16 o -4 -6 1 483.77 776.59 32.72 o -3 -6 1 629.98 862.27 33.48 o -2 -6 1 2573.12 3267.62 60.46 o -1 -6 1 6237.80 7108.89 152.73 o 0 -6 1 2296.98 2420.82 123.64 o 1 -6 1 30.02 45.35 18.18 o 2 -6 1 1089.67 982.48 70.72 o 3 -6 1 262.61 366.72 22.63 o 4 -6 1 5417.92 4920.51 64.78 o 5 -6 1 472.42 417.94 46.75 o 6 -6 1 3192.02 3177.87 119.28 o 7 -6 1 6866.98 7639.38 118.36 o -10 -5 1 2907.43 2668.18 103.25 o -9 -5 1 1400.41 1467.40 66.89 o -8 -5 1 885.17 967.16 68.87 o -7 -5 1 6234.09 6546.87 122.20 o -6 -5 1 3428.92 3564.05 52.31 o -5 -5 1 909.10 1260.29 67.85 o -4 -5 1 495.46 631.26 56.31 o -3 -5 1 179.83 406.63 63.05 o -2 -5 1 3205.55 3181.07 72.04 o -1 -5 1 13765.05 14360.92 231.65 o 0 -5 1 29697.53 28031.11 470.82 o 1 -5 1 26425.73 23027.16 590.65 o 2 -5 1 441.77 387.86 31.13 o 3 -5 1 1247.07 1385.60 152.96 o 4 -5 1 13155.39 12783.85 397.71 o 5 -5 1 20387.84 21497.77 762.31 o 6 -5 1 5515.48 5968.23 114.98 o 7 -5 1 262.71 417.63 50.43 o 8 -5 1 1119.33 1165.18 105.04 o -10 -4 1 5845.01 5882.65 199.38 o -9 -4 1 6302.92 6246.72 121.98 o -8 -4 1 5162.16 5240.96 99.74 o -7 -4 1 2126.69 2371.78 71.42 o -6 -4 1 561.07 611.82 38.69 o -5 -4 1 172.03 269.60 24.60 o -4 -4 1 10448.75 12149.90 166.59 o -3 -4 1 18943.44 21146.88 94.71 o -2 -4 1 11128.23 12175.52 100.98 o -1 -4 1 1189.61 1144.45 62.40 o 0 -4 1 3789.01 3898.86 208.01 o 1 -4 1 9439.91 8219.77 431.53 o 2 -4 1 9645.92 8665.35 195.04 o 3 -4 1 11.50 3.56 25.00 o 4 -4 1 5606.09 5165.18 69.08 o 5 -4 1 14572.05 15347.47 526.77 o 6 -4 1 13708.65 14739.10 647.34 o 7 -4 1 593.65 601.31 52.26 o 8 -4 1 446.58 618.84 58.49 o 9 -4 1 306.46 522.58 85.33 o -10 -3 1 75.07 47.59 67.25 o -9 -3 1 72.29 280.00 106.56 o -8 -3 1 562.79 586.72 50.53 o -7 -3 1 3133.05 3143.49 62.44 o -6 -3 1 3076.74 3380.78 58.58 o -5 -3 1 2883.73 3242.96 56.79 o -4 -3 1 429.59 491.91 27.99 o -3 -3 1 43950.64 47089.13 367.70 o -2 -3 1 43439.39 44992.61 206.16 o -1 -3 1 17102.45 16126.68 316.77 o 0 -3 1 2240.77 2294.12 134.77 o 1 -3 1 4321.03 3905.72 127.69 o 2 -3 1 42847.91 37217.25 467.60 o 3 -3 1 20848.75 20545.87 510.96 o 4 -3 1 4203.87 4934.11 49.16 o 5 -3 1 27.70 62.51 32.01 o 6 -3 1 89.02 225.99 87.17 o 7 -3 1 1237.07 1046.39 51.25 o 8 -3 1 367.60 443.89 57.74 o 9 -3 1 1069.79 1290.00 153.68 o -10 -2 1 4448.20 4412.05 109.24 o -9 -2 1 3213.01 3250.07 92.43 o -8 -2 1 1081.55 1311.12 110.92 o -7 -2 1 266.00 407.49 59.99 o -6 -2 1 16578.70 17682.99 312.63 o -5 -2 1 28781.11 30762.81 252.43 o -4 -2 1 5132.68 5261.22 73.91 o -3 -2 1 1778.76 2131.28 25.01 o -2 -2 1 34600.49 38687.12 283.48 o -1 -2 1 4671.84 5293.58 73.03 o 0 -2 1 3965.37 3846.44 147.92 o 1 -2 1 5615.86 5884.06 188.63 o 2 -2 1 3188.50 3027.00 87.23 o 3 -2 1 20308.86 21451.57 330.11 o 4 -2 1 4892.21 5167.26 45.02 o 5 -2 1 189.44 359.86 32.83 o 6 -2 1 374.62 579.04 30.49 o 7 -2 1 418.82 617.42 35.97 o 8 -2 1 3280.40 3238.16 160.99 o 9 -2 1 8075.78 8302.78 365.43 o -10 -1 1 659.81 879.22 129.13 o -9 -1 1 2499.28 2215.42 77.44 o -8 -1 1 3592.07 3679.48 83.81 o -7 -1 1 1797.22 1967.46 62.15 o -6 -1 1 2039.81 2344.70 61.40 o -5 -1 1 34812.94 36461.74 278.91 o -4 -1 1 15144.99 16225.04 234.84 o -3 -1 1 2324.09 2814.94 35.11 o -2 -1 1 1543.83 1802.80 31.24 o -1 -1 1 4876.48 5112.57 131.15 o 0 -1 1 27514.32 16278.75 799.55 o 1 -1 1 10018.65 10519.42 172.90 o 2 -1 1 21171.11 22524.11 153.02 o 3 -1 1 17812.49 18574.48 96.78 o 4 -1 1 198.56 391.40 20.67 o 5 -1 1 849.10 1037.99 46.43 o 6 -1 1 3576.06 4288.40 59.75 o 7 -1 1 10432.21 11206.09 123.45 o 8 -1 1 3416.73 3592.82 67.02 o 9 -1 1 679.81 860.63 65.47 o -10 0 1 956.10 937.83 86.33 o -9 0 1 1855.96 1872.80 71.45 o -8 0 1 11633.98 11503.46 186.78 o -7 0 1 19378.69 20445.85 246.74 o -6 0 1 6185.43 6516.06 73.01 o -5 0 1 59.73 167.06 33.52 o -4 0 1 4532.21 5241.29 47.59 o -3 0 1 3238.54 4324.61 106.79 o -2 0 1 14183.06 18150.95 351.41 o -1 0 1 14148.75 16609.62 245.86 o 1 0 1 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