# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ADK3 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 264.39 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8318 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' _cell_length_a 4.1323 _cell_length_b 10.7406 _cell_length_c 29.9112 _cell_angle_alpha 90.000 _cell_angle_beta 90.992 _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 0 0 19252.91 17568.70 393.48 o 2 0 0 1962.82 1737.27 62.51 o 3 0 0 64.99 10.86 33.21 o 4 0 0 33.49 37.81 66.36 o 1 1 0 815.44 791.63 18.09 o 2 1 0 758.70 871.46 26.37 o 3 1 0 147.41 188.14 29.27 o 4 1 0 2.47 72.86 72.00 o 0 2 0 5187.95 5248.87 181.03 o 1 2 0 427.69 554.69 33.60 o 2 2 0 4890.00 4670.62 126.41 o 3 2 0 2074.52 1888.29 79.55 o 4 2 0 461.33 435.55 58.48 o 1 3 0 940.29 968.12 39.29 o 2 3 0 23.46 94.12 42.85 o 3 3 0 625.07 744.74 51.90 o 4 3 0 93.83 77.53 47.89 o 0 4 0 8213.24 8069.69 283.37 o 1 4 0 11728.28 11032.17 376.95 o 2 4 0 10276.68 10021.12 352.81 o 3 4 0 2232.85 2085.04 98.75 o 4 4 0 67.07 84.12 51.15 o 1 5 0 147.41 247.60 44.03 o 2 5 0 504.84 738.93 51.79 o 3 5 0 14.89 92.94 39.96 o 4 5 0 14.92 -4.89 52.69 o 0 6 0 8647.09 9095.09 463.62 o 1 6 0 7394.00 7229.62 278.37 o 2 6 0 292.17 300.50 45.79 o 3 6 0 113.71 85.04 49.95 o 4 6 0 21.64 -14.75 58.75 o 1 7 0 65.27 66.22 31.22 o 2 7 0 246.43 399.93 79.68 o 3 7 0 28.86 122.05 57.42 o 4 7 0 36.34 143.29 65.66 o 0 8 0 1863.23 1812.37 112.46 o 1 8 0 5292.70 5085.06 198.00 o 2 8 0 731.49 830.19 86.30 o 3 8 0 730.52 785.37 70.91 o 1 9 0 416.25 408.85 57.75 o 2 9 0 300.46 543.17 74.47 o 3 9 0 14.74 23.72 59.00 o 0 10 0 881.54 908.89 93.13 o 1 10 0 2679.81 2302.27 117.90 o 2 10 0 948.43 968.11 99.65 o 3 10 0 338.20 367.71 83.40 o 1 11 0 110.70 153.31 66.88 o 2 11 0 65.92 133.63 65.30 o 0 12 0 929.00 909.86 111.23 o 1 12 0 278.79 251.95 82.58 o -4 1 1 1791.53 1927.40 96.54 o -3 1 1 855.09 781.24 40.48 o -2 1 1 542.78 563.81 22.28 o -1 1 1 0.22 -7.29 7.29 o 0 1 1 397.55 313.43 39.62 o 1 1 1 12804.85 12008.65 217.68 o 2 1 1 3418.45 3106.06 77.03 o 3 1 1 3142.29 3173.18 100.94 o 4 1 1 1455.84 1741.78 82.41 o -4 2 1 106.60 64.81 44.05 o -3 2 1 5.63 17.73 27.66 o -2 2 1 909.21 1042.93 39.83 o -1 2 1 7400.18 7282.71 172.30 o 0 2 1 865.47 997.09 29.96 o 1 2 1 13419.05 12682.39 304.90 o 2 2 1 2384.55 2412.90 68.82 o 3 2 1 11.54 -14.04 32.58 o 4 2 1 396.59 356.77 54.22 o -4 3 1 730.47 845.01 67.60 o -3 3 1 207.30 303.15 38.39 o -2 3 1 2315.64 2294.32 80.97 o -1 3 1 195.29 241.66 19.46 o 0 3 1 3548.48 3722.30 89.36 o 1 3 1 3533.85 3287.83 102.39 o 2 3 1 7684.51 7230.36 238.64 o 3 3 1 3984.84 3987.55 138.61 o 4 3 1 1439.56 1614.00 92.59 o -4 4 1 128.87 85.30 50.05 o -3 4 1 30.07 137.33 62.38 o -2 4 1 1981.12 2249.24 90.79 o -1 4 1 1014.71 1444.57 76.89 o 0 4 1 715.26 772.25 23.14 o 1 4 1 1921.73 2189.72 96.62 o 2 4 1 5186.20 5191.45 168.14 o 3 4 1 0.82 22.91 33.12 o 4 4 1 33.96 -6.61 50.13 o -4 5 1 939.39 935.38 75.85 o -3 5 1 964.85 1036.11 66.64 o -2 5 1 433.38 456.33 42.46 o -1 5 1 107.69 134.20 28.68 o 0 5 1 4043.91 4303.69 112.29 o 1 5 1 2450.96 2469.50 101.53 o 2 5 1 3731.80 3653.22 156.12 o 3 5 1 1804.30 1926.61 87.10 o 4 5 1 425.87 573.20 65.99 o -4 6 1 51.15 45.13 59.80 o -3 6 1 70.80 52.76 48.27 o -2 6 1 39.11 96.29 39.78 o -1 6 1 141.11 290.37 48.98 o 0 6 1 38.04 84.65 20.73 o 1 6 1 0.56 130.94 54.36 o 2 6 1 247.23 199.82 43.29 o 3 6 1 1270.42 1323.38 106.90 o 4 6 1 41.70 8.32 57.10 o -4 7 1 616.25 710.68 79.31 o -3 7 1 288.68 253.99 52.72 o -2 7 1 31.68 64.29 39.81 o -1 7 1 145.15 230.52 59.14 o 0 7 1 1026.67 1033.17 46.33 o 1 7 1 461.60 592.05 100.60 o 2 7 1 3154.97 3170.91 180.83 o 3 7 1 2287.64 2099.59 106.31 o 4 7 1 1273.35 1227.09 160.72 o -3 8 1 0.70 90.72 57.81 o -2 8 1 241.08 332.73 56.71 o -1 8 1 2.25 155.71 83.29 o 0 8 1 49.60 85.59 27.74 o 1 8 1 2.62 142.68 103.58 o 2 8 1 88.40 114.64 46.53 o 3 8 1 354.36 298.13 57.56 o -3 9 1 318.10 275.68 76.71 o -2 9 1 501.25 496.67 80.89 o -1 9 1 2.50 2.45 46.09 o 0 9 1 1121.99 1128.68 60.20 o 1 9 1 242.64 318.59 67.09 o 2 9 1 2113.29 2234.27 133.10 o 3 9 1 416.38 456.16 67.08 o -3 10 1 0.52 9.12 99.10 o -2 10 1 123.38 147.70 57.52 o -1 10 1 88.99 220.20 77.90 o 0 10 1 140.78 178.92 49.45 o 1 10 1 0.04 73.50 54.65 o 2 10 1 117.17 -0.64 55.00 o 3 10 1 4.43 -4.16 63.29 o -2 11 1 2.23 -30.35 62.41 o -1 11 1 108.59 85.84 90.03 o 0 11 1 197.01 207.42 56.34 o 1 11 1 433.22 307.93 71.79 o 2 11 1 795.32 789.12 96.70 o -1 12 1 22.21 -4.53 71.32 o 0 12 1 0.14 115.28 61.93 o 1 12 1 6.77 3.48 72.69 o -4 0 2 3625.38 3539.23 264.58 o -3 0 2 7081.62 6895.28 271.55 o -2 0 2 12438.21 12158.48 422.73 o -1 0 2 88.77 86.66 7.90 o 1 0 2 2013.36 1881.76 62.91 o 2 0 2 24.21 27.62 16.86 o 3 0 2 307.05 284.42 80.90 o 4 0 2 13.28 58.66 66.21 o -4 1 2 139.43 124.74 43.08 o -3 1 2 663.32 705.33 35.77 o -2 1 2 1866.60 1836.64 55.34 o -1 1 2 393.17 385.44 11.39 o 1 1 2 924.71 823.60 22.38 o 2 1 2 18.01 7.52 12.34 o 3 1 2 21.67 101.16 28.07 o 4 1 2 9.42 -34.68 46.26 o -4 2 2 1820.53 1960.33 91.86 o -3 2 2 1798.35 1749.01 79.18 o -2 2 2 6271.30 5693.10 157.12 o -1 2 2 15956.44 14759.43 383.98 o 0 2 2 37082.38 40325.54 1269.52 o 1 2 2 17843.82 16330.97 391.45 o 2 2 2 1316.38 1239.93 42.39 o 3 2 2 408.86 384.70 35.49 o 4 2 2 485.42 575.37 59.45 o -4 3 2 1.02 -13.05 46.34 o -3 3 2 18.97 -13.37 31.95 o -2 3 2 936.49 1140.36 56.21 o -1 3 2 315.37 362.89 23.07 o 0 3 2 3584.06 3922.29 130.61 o 1 3 2 274.79 376.50 27.96 o 2 3 2 470.59 582.99 37.47 o 3 3 2 0.07 188.17 74.89 o 4 3 2 6.63 50.70 49.33 o -4 4 2 1352.46 1391.90 87.22 o -3 4 2 1090.88 1100.48 66.03 o -2 4 2 6275.06 6301.02 254.70 o -1 4 2 10257.98 10265.74 383.89 o 0 4 2 5210.52 5598.27 155.27 o 1 4 2 1199.33 1182.15 47.95 o 2 4 2 1019.26 1139.25 55.45 o 3 4 2 549.56 636.86 44.13 o 4 4 2 68.53 64.31 51.60 o -4 5 2 299.61 251.79 59.03 o -3 5 2 54.33 51.84 43.32 o -2 5 2 350.15 415.28 60.66 o -1 5 2 2363.63 2536.28 104.58 o 0 5 2 1032.35 1162.73 42.20 o 1 5 2 0.58 99.07 31.68 o 2 5 2 215.07 458.46 105.21 o 3 5 2 239.75 410.84 75.34 o 4 5 2 0.88 12.70 53.70 o -4 6 2 1496.51 1422.17 95.44 o -3 6 2 2177.30 2270.33 239.66 o -2 6 2 5521.26 5164.46 307.89 o -1 6 2 3897.42 3757.59 132.05 o 0 6 2 2440.82 2448.75 81.33 o 1 6 2 2627.06 2609.69 109.88 o 2 6 2 37.15 110.16 43.69 o 3 6 2 535.01 445.89 57.73 o 4 6 2 9.77 50.18 57.29 o -4 7 2 0.35 53.06 81.73 o -3 7 2 13.85 -7.13 47.46 o -2 7 2 1.21 2.71 42.61 o -1 7 2 113.43 125.23 44.61 o 0 7 2 465.91 578.78 45.24 o 1 7 2 10.22 332.50 192.05 o 2 7 2 20.84 292.38 134.12 o 3 7 2 58.47 29.14 47.39 o 4 7 2 93.93 69.56 63.90 o -3 8 2 1258.25 1421.37 127.41 o -2 8 2 1670.04 1800.36 118.38 o -1 8 2 2520.81 2507.50 116.04 o 0 8 2 1037.93 1145.68 61.36 o 1 8 2 3042.38 2790.49 120.85 o 2 8 2 118.27 89.33 45.87 o 3 8 2 261.50 242.55 51.87 o -3 9 2 231.69 254.30 92.41 o -2 9 2 145.14 148.39 51.15 o -1 9 2 302.54 320.58 52.33 o 0 9 2 2.16 180.96 39.10 o 1 9 2 326.20 412.31 113.29 o 2 9 2 231.07 376.17 57.80 o 3 9 2 198.02 107.38 59.06 o -3 10 2 1045.68 1212.29 200.34 o -2 10 2 1546.90 1635.64 130.51 o -1 10 2 3073.52 2710.58 141.79 o 0 10 2 430.94 476.03 49.70 o 1 10 2 328.34 418.13 98.39 o 2 10 2 54.19 53.75 57.21 o 3 10 2 4.86 67.75 64.39 o -2 11 2 0.13 -43.15 61.73 o -1 11 2 98.61 85.94 59.99 o 0 11 2 0.36 2.32 53.37 o 1 11 2 75.34 101.61 53.36 o 2 11 2 0.54 100.65 65.03 o -1 12 2 658.17 563.98 75.84 o 0 12 2 1018.84 851.89 76.35 o 1 12 2 99.26 56.69 64.26 o -4 1 3 8.35 13.19 36.85 o -3 1 3 143.15 152.12 23.90 o -2 1 3 1128.42 1021.62 31.93 o -1 1 3 1049.94 971.54 28.03 o 0 1 3 2141.74 2184.72 94.77 o 1 1 3 69899.57 64064.70 1212.31 o 2 1 3 2547.46 2258.08 57.52 o 3 1 3 2961.60 2979.51 85.79 o 4 1 3 498.93 606.31 59.13 o -4 2 3 93.78 114.52 44.51 o -3 2 3 71.62 104.88 32.42 o -2 2 3 1097.67 1265.70 45.19 o -1 2 3 229.22 316.84 23.23 o 0 2 3 126.93 120.13 31.85 o 1 2 3 3785.02 3552.81 85.04 o 2 2 3 469.73 596.43 29.89 o 3 2 3 6.42 51.12 27.23 o 4 2 3 4.00 74.44 47.84 o -4 3 3 158.62 173.56 50.01 o -3 3 3 51.48 96.84 33.71 o -2 3 3 2550.83 2544.70 80.20 o -1 3 3 11395.80 11264.27 409.15 o 0 3 3 13600.77 14886.61 492.87 o 1 3 3 5997.38 5294.42 163.20 o 2 3 3 2630.65 2459.54 81.80 o 3 3 3 4521.53 4593.59 156.42 o 4 3 3 516.21 523.45 60.45 o -4 4 3 15.28 122.30 55.84 o -3 4 3 0.79 52.99 36.03 o -2 4 3 194.16 328.73 35.70 o -1 4 3 2504.15 2986.20 125.23 o 0 4 3 216.84 318.31 21.40 o 1 4 3 421.32 497.22 38.12 o 2 4 3 253.44 247.71 22.91 o 3 4 3 1246.31 1370.59 63.18 o 4 4 3 36.75 127.96 52.94 o -4 5 3 200.28 205.37 58.08 o -3 5 3 45.45 54.34 44.14 o -2 5 3 1492.48 1529.46 94.35 o -1 5 3 1229.67 1170.55 75.51 o 0 5 3 3914.80 4215.22 126.29 o 1 5 3 3212.01 3018.72 109.20 o 2 5 3 7136.28 6794.40 236.58 o 3 5 3 3423.48 3149.51 116.84 o 4 5 3 928.96 972.86 77.68 o -4 6 3 0.04 161.24 62.02 o -3 6 3 87.05 216.87 88.14 o -2 6 3 0.38 216.15 48.52 o -1 6 3 0.74 115.33 58.82 o 0 6 3 486.63 646.11 34.00 o 1 6 3 152.10 192.57 37.58 o 2 6 3 706.22 887.00 57.47 o 3 6 3 822.78 892.01 79.70 o 4 6 3 251.21 256.90 61.73 o -4 7 3 44.24 -66.67 69.56 o -3 7 3 215.34 219.72 60.40 o -2 7 3 417.06 519.90 68.33 o -1 7 3 508.03 556.27 43.91 o 0 7 3 9612.69 9639.10 298.64 o 1 7 3 6292.06 6127.41 216.10 o 2 7 3 5145.93 4882.99 208.15 o 3 7 3 103.33 122.66 58.13 o 4 7 3 61.49 139.41 65.27 o -3 8 3 111.73 213.91 66.56 o -2 8 3 246.33 334.71 68.77 o -1 8 3 428.25 578.39 75.80 o 0 8 3 1010.43 910.90 68.11 o 1 8 3 6.88 76.13 86.26 o 2 8 3 309.28 300.57 49.91 o 3 8 3 1.23 84.53 48.88 o -3 9 3 10.77 -21.19 84.68 o -2 9 3 155.85 231.72 52.18 o -1 9 3 756.63 749.35 63.18 o 0 9 3 4677.87 4259.83 166.98 o 1 9 3 396.37 456.34 48.93 o 2 9 3 1812.26 2111.29 114.84 o 3 9 3 611.01 613.44 64.29 o -3 10 3 88.98 88.42 101.09 o -2 10 3 41.43 160.44 68.57 o -1 10 3 168.57 282.14 85.43 o 0 10 3 702.55 576.29 51.71 o 1 10 3 0.10 -0.71 76.15 o 2 10 3 45.85 24.28 57.74 o 3 10 3 38.59 139.24 65.01 o -2 11 3 666.91 610.06 72.79 o -1 11 3 468.13 447.29 65.84 o 0 11 3 567.35 558.80 57.29 o 1 11 3 1026.09 1152.78 93.27 o 2 11 3 1632.74 1648.80 116.74 o -1 12 3 139.93 137.27 66.96 o 0 12 3 3.05 51.51 60.90 o 1 12 3 123.10 101.91 65.66 o -4 0 4 2628.00 2556.64 138.79 o -3 0 4 2156.77 2033.48 91.66 o -2 0 4 1294.77 1220.68 55.81 o -1 0 4 2477.31 2313.55 73.98 o 0 0 4 1488.96 595.30 82.85 o 1 0 4 3450.73 3312.38 85.12 o 2 0 4 7781.75 6816.94 265.16 o 3 0 4 1663.58 1572.08 78.19 o 4 0 4 1717.02 2043.34 142.41 o -4 1 4 2.29 -47.51 47.51 o -3 1 4 56.42 101.39 22.68 o -2 1 4 183.65 226.05 17.45 o -1 1 4 281.02 303.36 13.69 o 0 1 4 0.81 -3.02 3.02 o 1 1 4 538.97 598.25 24.19 o 2 1 4 110.19 114.94 13.67 o 3 1 4 54.71 122.27 22.81 o 4 1 4 0.94 33.33 60.16 o -4 2 4 3120.27 3416.18 135.26 o -3 2 4 4190.53 4035.85 149.75 o -2 2 4 2608.46 2447.59 77.29 o -1 2 4 8733.92 8278.09 214.68 o 0 2 4 24.88 37.21 9.20 o 1 2 4 829.87 791.08 22.26 o 2 2 4 5134.32 4811.93 133.82 o 3 2 4 2084.66 2123.74 76.17 o 4 2 4 668.54 856.72 72.80 o -4 3 4 30.90 -6.82 46.62 o -3 3 4 9.48 -32.00 36.18 o -2 3 4 126.06 213.93 26.94 o -1 3 4 329.87 531.53 42.38 o 0 3 4 2717.22 3289.45 140.29 o 1 3 4 511.08 552.36 41.27 o 2 3 4 667.73 753.97 32.88 o 3 3 4 18.22 71.02 28.49 o 4 3 4 13.30 39.35 50.41 o -4 4 4 2120.66 2259.73 116.20 o -3 4 4 2051.76 1960.41 95.96 o -2 4 4 922.02 1089.30 50.02 o -1 4 4 1694.30 1670.23 75.14 o 0 4 4 4.69 -1.36 11.96 o 1 4 4 181.53 149.50 20.57 o 2 4 4 29.57 21.46 18.68 o 3 4 4 1459.34 1605.81 70.25 o 4 4 4 1253.11 1420.83 82.08 o -4 5 4 24.87 106.66 59.36 o -3 5 4 57.95 67.15 45.22 o -2 5 4 79.86 150.35 48.48 o -1 5 4 1788.14 1980.29 86.24 o 0 5 4 137.55 199.60 19.27 o 1 5 4 587.17 707.50 66.39 o 2 5 4 315.42 493.77 35.85 o 3 5 4 476.47 487.70 43.46 o 4 5 4 157.17 87.62 52.19 o -4 6 4 963.61 1107.04 86.46 o -3 6 4 1557.47 1789.39 132.18 o -2 6 4 2167.57 2057.83 156.25 o -1 6 4 1413.98 1336.01 56.05 o 0 6 4 848.12 972.32 39.58 o 1 6 4 496.60 598.05 59.51 o 2 6 4 971.48 1001.39 54.05 o 3 6 4 3090.72 2911.55 123.78 o 4 6 4 1157.18 1145.75 87.14 o -4 7 4 133.07 26.75 66.01 o -3 7 4 397.43 375.27 79.17 o -2 7 4 2.43 33.03 54.05 o -1 7 4 238.01 283.23 37.76 o 0 7 4 122.00 203.23 26.49 o 1 7 4 715.06 926.71 51.95 o 2 7 4 476.62 778.68 92.84 o 3 7 4 309.93 263.70 48.53 o 4 7 4 161.32 -20.90 62.87 o -3 8 4 1511.17 1801.11 180.82 o -2 8 4 832.44 974.11 104.17 o -1 8 4 1261.39 1228.40 72.53 o 0 8 4 326.29 338.69 31.08 o 1 8 4 721.89 782.53 89.77 o 2 8 4 154.36 78.84 51.47 o 3 8 4 1127.27 1247.71 111.26 o -3 9 4 4.26 -32.37 76.59 o -2 9 4 11.99 124.21 58.76 o -1 9 4 77.94 88.42 46.63 o 0 9 4 24.39 276.88 58.46 o 1 9 4 505.91 584.59 58.76 o 2 9 4 63.32 298.79 72.75 o 3 9 4 166.42 105.78 54.85 o -3 10 4 1009.99 1032.27 114.94 o -2 10 4 270.78 296.08 67.36 o -1 10 4 74.95 124.92 53.53 o 0 10 4 78.76 101.60 42.62 o 1 10 4 238.65 201.45 55.46 o 2 10 4 7.38 67.89 62.14 o 3 10 4 624.46 628.07 79.08 o -2 11 4 18.86 -32.52 60.12 o -1 11 4 26.43 110.23 66.55 o 0 11 4 206.88 303.47 52.46 o 1 11 4 75.01 194.97 56.12 o 2 11 4 59.03 -44.88 60.39 o -1 12 4 475.69 385.17 72.63 o 0 12 4 102.96 -25.72 66.43 o 1 12 4 19.98 -14.07 67.06 o -4 1 5 458.74 514.30 41.41 o -3 1 5 4626.54 4346.93 131.70 o -2 1 5 8134.18 7689.48 201.96 o -1 1 5 15393.18 14542.20 370.19 o 0 1 5 2100.15 2265.83 61.14 o 1 1 5 21557.36 19581.14 441.99 o 2 1 5 3067.15 2791.09 77.43 o 3 1 5 369.89 357.96 30.18 o 4 1 5 20.99 70.76 55.65 o -4 2 5 212.85 318.39 47.16 o -3 2 5 76.71 161.29 38.46 o -2 2 5 98.44 129.67 14.80 o -1 2 5 20.94 33.80 11.02 o 0 2 5 172.66 210.21 17.27 o 1 2 5 1788.19 1669.20 48.00 o 2 2 5 544.30 771.28 35.57 o 3 2 5 33.56 81.07 31.84 o 4 2 5 27.32 146.42 58.01 o -4 3 5 178.64 100.14 48.34 o -3 3 5 1455.13 1524.73 63.25 o -2 3 5 2474.82 2143.11 73.82 o -1 3 5 10934.49 10324.75 461.06 o 0 3 5 11193.15 12754.93 416.19 o 1 3 5 9081.42 8558.90 301.10 o 2 3 5 2037.65 1996.39 63.08 o 3 3 5 404.93 438.06 35.15 o 4 3 5 0.65 -19.07 44.56 o -4 4 5 59.75 173.07 69.23 o 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