# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I #data_hsy82 _shelx_title ' HSY82 SOTON DATA' _shelx_refln_list_code 4 _shelx_F_calc_maximum 166.55 _exptl_crystal_F_000 664.00 _reflns_d_resolution_high 0.7689 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 3.9221 _cell_length_b 10.9795 _cell_length_c 29.8400 _cell_angle_alpha 90.000 _cell_angle_beta 90.299 _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 2 0 0 116.81 115.29 20.56 o 4 0 0 5490.59 5737.24 255.09 o 1 1 0 3727.62 3910.16 54.05 o 2 1 0 6325.35 6114.18 109.78 o 3 1 0 308.87 329.68 14.51 o 4 1 0 8.21 14.87 25.19 o 5 1 0 274.68 99.31 55.48 o 0 2 0 127.13 167.54 12.87 o 1 2 0 106.04 88.53 4.00 o 2 2 0 94.94 113.09 8.83 o 3 2 0 1477.38 1530.27 43.04 o 4 2 0 123.67 120.70 31.05 o 5 2 0 78.67 23.12 49.12 o 1 3 0 6136.34 6371.75 106.54 o 2 3 0 24.84 23.00 9.22 o 3 3 0 418.66 490.02 21.28 o 4 3 0 3.18 -29.53 30.03 o 0 4 0 286.26 259.38 30.04 o 1 4 0 93.36 70.05 8.34 o 2 4 0 1.04 10.12 7.18 o 3 4 0 1983.37 2095.25 110.93 o 4 4 0 5.13 40.40 32.11 o 1 5 0 3097.95 3011.27 66.42 o 2 5 0 3695.80 3624.91 73.92 o 3 5 0 1398.09 1562.11 74.17 o 4 5 0 433.37 318.79 43.88 o 0 6 0 25120.04 26558.84 676.57 o 1 6 0 902.85 935.72 34.49 o 2 6 0 20.80 7.18 12.85 o 3 6 0 166.91 208.24 37.92 o 4 6 0 936.33 1049.66 69.77 o 1 7 0 2.64 15.34 15.93 o 2 7 0 4475.96 4584.54 133.57 o 3 7 0 5.74 -10.00 24.41 o 4 7 0 595.46 497.87 63.13 o 0 8 0 2070.65 2080.01 89.10 o 1 8 0 216.24 276.33 22.14 o 2 8 0 21.60 -13.33 20.50 o 3 8 0 594.76 630.12 48.24 o 4 8 0 340.72 332.61 49.01 o 1 9 0 266.34 284.79 26.43 o 2 9 0 3.04 -0.72 24.55 o 3 9 0 30.51 89.76 36.55 o 0 10 0 273.95 295.19 31.08 o 1 10 0 865.61 873.86 47.40 o 2 10 0 3.31 -1.58 31.59 o 3 10 0 523.42 601.39 52.90 o 1 11 0 502.40 491.37 52.62 o 2 11 0 393.69 506.31 82.24 o 3 11 0 437.30 672.94 129.60 o 0 12 0 499.59 609.13 75.24 o 1 12 0 20.12 23.97 21.64 o 2 12 0 2.12 -38.65 47.54 o 1 13 0 0.95 15.76 32.87 o 2 13 0 405.99 509.29 80.78 o -3 0 1 971.02 914.43 56.49 o -1 0 1 4172.20 4412.64 83.51 o 1 0 1 656.98 627.91 16.98 o 3 0 1 87.01 110.17 24.57 o 5 0 1 814.07 672.81 112.45 o -5 1 1 351.40 -5.35 64.05 o -4 1 1 132.20 137.64 22.16 o -3 1 1 476.38 478.09 15.76 o -2 1 1 27.28 31.45 5.53 o -1 1 1 11419.83 11761.87 158.86 o 1 1 1 2961.28 3160.62 59.51 o 2 1 1 97.46 92.70 7.20 o 3 1 1 5827.79 5903.93 137.09 o 4 1 1 101.83 103.14 24.25 o 5 1 1 90.35 78.95 136.80 o -5 2 1 170.90 142.59 69.34 o -4 2 1 140.45 152.84 30.75 o -3 2 1 688.54 653.09 27.08 o -2 2 1 5999.71 6115.35 116.86 o -1 2 1 21.10 29.46 3.06 o 0 2 1 5140.90 5167.44 92.60 o 1 2 1 3524.84 3614.32 53.25 o 2 2 1 2735.56 2784.26 58.56 o 3 2 1 1.09 2.80 8.48 o 4 2 1 975.11 987.88 80.70 o 5 2 1 238.86 66.80 58.95 o -4 3 1 1408.11 1493.11 92.40 o -3 3 1 88.66 84.36 10.97 o -2 3 1 457.82 410.69 14.43 o -1 3 1 1.51 3.47 4.32 o 0 3 1 18329.44 18159.60 294.65 o 1 3 1 22.22 15.87 3.89 o 2 3 1 1518.60 1479.29 36.30 o 3 3 1 277.22 305.43 17.86 o 4 3 1 608.30 610.20 57.38 o -4 4 1 0.61 0.05 26.98 o -3 4 1 300.14 341.72 23.60 o -2 4 1 5397.06 5404.41 96.56 o -1 4 1 518.16 565.28 24.22 o 0 4 1 4812.00 4669.83 94.47 o 1 4 1 2127.12 2199.51 42.63 o 2 4 1 4639.22 4620.83 94.32 o 3 4 1 66.88 78.42 18.30 o 4 4 1 1528.49 1580.13 90.85 o -4 5 1 466.49 575.08 51.40 o -3 5 1 664.60 626.87 84.74 o -2 5 1 275.96 285.88 14.36 o -1 5 1 1926.84 1830.45 42.75 o 0 5 1 357.11 250.85 16.05 o 1 5 1 416.09 451.18 18.11 o 2 5 1 628.41 542.37 22.63 o 3 5 1 3818.57 3376.52 427.56 o 4 5 1 9.31 -5.93 18.50 o -4 6 1 155.23 212.40 30.82 o -3 6 1 906.73 940.74 64.71 o -2 6 1 162.32 133.69 20.48 o -1 6 1 97.35 143.58 16.26 o 0 6 1 81.70 80.83 11.89 o 1 6 1 3725.20 3377.74 92.46 o 2 6 1 241.93 277.29 21.34 o 3 6 1 90.83 101.06 27.93 o 4 6 1 4.29 32.80 25.90 o -4 7 1 143.53 148.91 47.03 o -3 7 1 269.83 333.44 36.23 o -2 7 1 8.93 12.95 12.64 o -1 7 1 2840.07 2736.27 79.67 o 0 7 1 759.44 776.19 27.93 o 1 7 1 19.69 20.86 14.32 o 2 7 1 36.40 43.61 16.09 o 3 7 1 1945.12 2000.74 136.54 o 4 7 1 65.81 99.41 43.91 o -4 8 1 23.68 33.66 27.09 o -3 8 1 845.46 855.10 62.83 o -2 8 1 1461.98 1534.40 68.08 o -1 8 1 16.46 50.13 13.23 o 0 8 1 96.50 141.86 11.50 o 1 8 1 1666.24 1590.87 64.35 o 2 8 1 1071.92 1205.78 67.27 o 3 8 1 121.29 148.43 28.32 o 4 8 1 112.78 133.93 34.89 o -3 9 1 13.21 -18.34 38.22 o -2 9 1 60.87 55.94 24.70 o -1 9 1 201.72 212.58 24.48 o 0 9 1 3335.59 3524.62 96.44 o 1 9 1 140.98 163.63 22.06 o 2 9 1 416.37 443.42 39.50 o 3 9 1 506.00 570.19 45.22 o -3 10 1 170.09 170.76 48.79 o -2 10 1 671.29 512.40 72.69 o -1 10 1 191.10 177.09 22.43 o 0 10 1 295.95 357.64 23.79 o 1 10 1 120.94 112.22 19.98 o 2 10 1 419.18 472.36 43.66 o 3 10 1 89.02 94.46 35.86 o -3 11 1 16.62 86.26 62.52 o -2 11 1 26.06 47.79 34.24 o -1 11 1 599.28 657.54 50.73 o 0 11 1 1876.48 1924.99 66.73 o 1 11 1 114.62 67.62 20.24 o 2 11 1 365.90 549.82 79.38 o 3 11 1 1104.80 1032.13 90.21 o -2 12 1 76.06 125.59 36.73 o -1 12 1 140.63 123.02 28.71 o 0 12 1 185.32 177.41 41.09 o 1 12 1 690.26 690.00 53.98 o -2 13 1 62.99 29.54 49.61 o -1 13 1 90.62 233.38 70.55 o 0 13 1 0.61 26.31 35.45 o 1 13 1 29.40 45.61 34.17 o 2 13 1 82.65 126.85 58.89 o -4 0 2 1094.08 935.34 81.28 o -2 0 2 394.01 345.86 9.95 o 2 0 2 7385.71 6315.55 299.47 o 4 0 2 64.34 111.18 52.61 o -4 1 2 669.17 647.64 38.20 o -3 1 2 1619.64 1635.60 39.95 o -2 1 2 2190.25 2096.00 38.23 o -1 1 2 11365.56 12167.59 151.86 o 1 1 2 1891.63 1935.66 28.80 o 2 1 2 21.00 10.33 5.49 o 3 1 2 62.70 54.87 7.51 o 4 1 2 1441.04 1362.10 67.40 o 5 1 2 92.27 75.74 45.40 o -4 2 2 837.92 862.39 101.96 o -3 2 2 20.52 32.74 9.76 o -2 2 2 111.00 89.30 4.96 o -1 2 2 12763.91 13192.76 167.06 o 0 2 2 16175.51 16379.97 286.33 o 1 2 2 878.56 872.46 14.42 o 2 2 2 1476.25 1411.16 35.96 o 3 2 2 1768.20 1847.45 48.29 o 4 2 2 153.79 116.72 48.49 o 5 2 2 230.70 141.55 68.89 o -4 3 2 4.18 -9.80 20.06 o -3 3 2 3810.58 3995.09 128.76 o -2 3 2 7.85 8.70 5.24 o -1 3 2 1401.69 1404.26 26.62 o 0 3 2 166.74 179.34 7.56 o 1 3 2 7880.55 7990.99 134.76 o 2 3 2 142.05 164.98 9.36 o 3 3 2 595.56 663.83 26.08 o 4 3 2 31.72 18.86 25.32 o -4 4 2 33.21 45.32 38.22 o -3 4 2 60.17 69.92 15.43 o -2 4 2 12.60 15.83 5.81 o -1 4 2 7158.12 7089.64 128.88 o 0 4 2 254.22 276.38 10.54 o 1 4 2 452.57 478.50 20.25 o 2 4 2 1527.13 1516.55 41.54 o 3 4 2 1242.91 1218.34 51.01 o 4 4 2 59.93 65.57 27.91 o -4 5 2 330.06 301.44 40.46 o -3 5 2 1358.92 1440.67 58.48 o -2 5 2 647.22 648.78 20.17 o -1 5 2 273.63 421.55 16.78 o 0 5 2 4966.58 5065.27 127.26 o 1 5 2 3296.87 3263.50 73.86 o 2 5 2 322.96 366.41 25.33 o 3 5 2 382.03 418.06 38.61 o 4 5 2 1934.42 2089.31 93.76 o -4 6 2 1349.82 1416.28 102.11 o -3 6 2 93.33 117.71 37.22 o -2 6 2 942.29 928.74 35.23 o -1 6 2 253.92 355.43 21.81 o 0 6 2 1262.19 1144.82 38.42 o 1 6 2 430.23 443.34 20.02 o 2 6 2 3833.79 3695.62 120.30 o 3 6 2 471.80 587.25 43.23 o 4 6 2 430.89 393.02 73.20 o -4 7 2 637.76 621.03 62.55 o -3 7 2 527.86 581.62 41.56 o -2 7 2 1861.10 1896.40 63.70 o -1 7 2 13.79 46.25 18.67 o 0 7 2 609.83 548.45 24.64 o 1 7 2 275.68 255.37 23.16 o 2 7 2 112.85 122.65 15.85 o 3 7 2 233.51 260.72 47.62 o 4 7 2 372.93 401.75 53.69 o -4 8 2 69.96 74.93 50.83 o -3 8 2 34.36 49.70 28.86 o -2 8 2 546.42 662.79 45.23 o -1 8 2 1816.08 1856.20 58.45 o 0 8 2 1271.76 1243.69 43.46 o 1 8 2 11.04 50.14 17.51 o 2 8 2 418.56 426.27 66.65 o 3 8 2 563.65 480.02 57.73 o 4 8 2 13.41 6.31 45.47 o -3 9 2 1239.47 998.22 89.77 o -2 9 2 556.44 621.08 37.73 o -1 9 2 249.82 298.56 25.43 o 0 9 2 248.41 257.45 23.64 o 1 9 2 1366.46 1190.31 50.36 o 2 9 2 338.21 373.46 48.02 o 3 9 2 223.45 240.71 35.42 o -3 10 2 41.04 32.77 24.91 o -2 10 2 20.14 -0.47 20.66 o -1 10 2 1634.95 1686.27 67.96 o 0 10 2 68.75 74.30 16.24 o 1 10 2 652.12 712.61 44.20 o 2 10 2 468.46 581.93 52.21 o 3 10 2 928.74 960.27 71.83 o -3 11 2 40.64 49.72 33.53 o -2 11 2 155.36 153.73 33.84 o -1 11 2 445.26 499.26 35.07 o 0 11 2 41.57 52.59 19.27 o 1 11 2 89.55 148.25 26.99 o 2 11 2 94.81 46.78 38.49 o 3 11 2 459.95 623.13 80.72 o -2 12 2 152.05 167.54 36.92 o -1 12 2 332.15 435.74 46.69 o 0 12 2 306.46 363.39 34.86 o 1 12 2 233.97 253.55 30.99 o -2 13 2 670.46 869.42 123.83 o -1 13 2 0.15 15.22 63.36 o 0 13 2 847.49 794.33 81.41 o 1 13 2 0.44 10.50 33.49 o 2 13 2 31.45 -25.40 76.70 o -3 0 3 2021.80 2128.13 76.21 o -1 0 3 9656.26 9654.06 180.37 o 1 0 3 284.20 281.95 12.25 o 3 0 3 1780.34 1626.05 65.66 o 5 0 3 64.72 44.01 58.14 o -4 1 3 4.75 -4.81 24.94 o -3 1 3 432.00 434.97 21.36 o -2 1 3 484.28 472.58 10.93 o -1 1 3 27740.17 29013.46 370.54 o 1 1 3 5740.04 5736.65 93.78 o 2 1 3 970.36 970.90 25.14 o 3 1 3 2479.77 2583.36 77.61 o 4 1 3 165.75 153.14 28.20 o 5 1 3 595.27 337.71 71.20 o -4 2 3 1264.39 1275.85 148.50 o -3 2 3 875.33 906.56 28.18 o -2 2 3 2435.79 2617.98 38.98 o -1 2 3 20812.40 21383.64 276.53 o 0 2 3 18827.78 19236.38 330.44 o 1 2 3 2230.66 2203.90 33.47 o 2 2 3 149.01 159.01 7.79 o 3 2 3 1625.26 1629.35 43.96 o 4 2 3 1994.43 2065.24 105.28 o 5 2 3 18.65 130.58 51.33 o -4 3 3 7.62 58.14 37.06 o -3 3 3 94.87 247.80 24.52 o -2 3 3 8118.53 8195.33 137.28 o -1 3 3 299.86 314.25 10.79 o 0 3 3 205.94 267.31 10.51 o 1 3 3 32.53 42.00 5.64 o 2 3 3 7151.88 7184.87 132.41 o 3 3 3 1.78 28.05 11.46 o 4 3 3 391.70 384.66 72.41 o -4 4 3 1597.05 1565.00 136.15 o -3 4 3 371.46 418.21 22.84 o -2 4 3 690.46 702.20 18.87 o -1 4 3 1931.60 2036.49 40.01 o 0 4 3 9320.94 9406.07 186.04 o 1 4 3 359.98 367.28 15.36 o 2 4 3 9.99 -0.87 9.22 o 3 4 3 5.00 -2.49 12.85 o 4 4 3 976.85 869.51 105.92 o -4 5 3 31.36 44.18 25.67 o -3 5 3 402.53 389.07 34.17 o -2 5 3 1688.62 1722.40 41.29 o -1 5 3 4722.23 4864.48 94.10 o 0 5 3 1.07 2.48 8.10 o 1 5 3 2431.08 2263.75 48.23 o 2 5 3 1517.94 1461.46 62.14 o 3 5 3 28.28 16.43 18.32 o 4 5 3 278.49 274.62 28.81 o -4 6 3 182.87 158.56 31.57 o -3 6 3 1310.33 1306.51 98.43 o -2 6 3 175.76 171.14 18.91 o -1 6 3 2702.46 2758.72 111.23 o 0 6 3 272.62 399.32 23.11 o 1 6 3 1848.19 1775.27 52.77 o 2 6 3 19.23 20.06 17.91 o 3 6 3 1292.54 1448.50 71.81 o 4 6 3 59.28 44.93 25.67 o -4 7 3 9.30 -2.01 26.99 o -3 7 3 493.30 439.83 37.55 o -2 7 3 4.15 5.81 12.70 o -1 7 3 2809.44 2921.56 77.12 o 0 7 3 137.18 150.23 18.19 o 1 7 3 2369.44 2341.42 67.15 o 2 7 3 7.87 37.76 22.35 o 3 7 3 1093.45 1095.08 97.92 o 4 7 3 32.49 106.59 73.16 o -4 8 3 110.76 122.19 32.93 o -3 8 3 447.85 477.57 50.89 o -2 8 3 11.51 45.72 20.97 o -1 8 3 2129.90 2269.39 73.89 o 0 8 3 1361.88 1418.51 50.90 o 1 8 3 1507.35 1602.92 51.24 o 2 8 3 82.49 41.69 21.01 o 3 8 3 674.84 836.73 73.03 o 4 8 3 238.84 178.61 63.38 o -3 9 3 68.55 74.46 29.14 o -2 9 3 1841.38 1725.19 75.41 o -1 9 3 120.18 142.22 20.67 o 0 9 3 264.81 494.87 29.96 o 1 9 3 293.77 333.69 24.70 o 2 9 3 3121.94 3018.61 456.71 o 3 9 3 0.93 24.66 26.12 o -3 10 3 45.10 6.73 27.27 o -2 10 3 274.53 280.91 32.24 o -1 10 3 43.37 60.79 18.83 o 0 10 3 1436.38 1565.90 54.98 o 1 10 3 9.76 26.72 20.87 o 2 10 3 30.17 32.33 25.18 o 3 10 3 45.54 23.86 34.84 o -3 11 3 48.38 38.11 40.98 o -2 11 3 222.24 249.06 64.61 o -1 11 3 87.61 126.06 29.88 o 0 11 3 13.70 48.44 19.41 o 1 11 3 364.66 311.90 81.10 o 2 11 3 56.08 70.04 62.68 o 3 11 3 44.40 76.41 49.20 o -2 12 3 8.70 15.18 29.56 o -1 12 3 441.73 513.20 60.00 o 0 12 3 19.94 21.13 20.93 o 1 12 3 516.45 519.66 58.63 o 2 12 3 48.95 38.40 52.45 o -2 13 3 1.31 21.67 53.79 o -1 13 3 252.99 231.15 41.84 o 0 13 3 0.67 54.90 52.16 o 1 13 3 322.61 301.68 48.47 o 2 13 3 13.87 57.58 63.19 o -4 0 4 21.51 63.78 23.11 o -2 0 4 5467.93 5242.49 111.60 o 2 0 4 5239.66 5101.56 104.00 o 4 0 4 2136.96 2076.23 108.91 o -4 1 4 1199.27 1281.60 59.09 o -3 1 4 55.02 61.12 9.93 o -2 1 4 607.79 563.48 11.81 o 0 1 4 93.75 105.54 7.83 o 1 1 4 683.98 745.08 13.30 o 2 1 4 3508.96 3447.99 73.33 o 3 1 4 3893.10 3934.01 106.07 o 4 1 4 291.99 365.28 39.20 o 5 1 4 0.67 8.32 39.76 o -4 2 4 5.95 11.97 19.05 o -3 2 4 1467.10 1500.87 59.55 o -2 2 4 1096.92 1116.84 21.16 o -1 2 4 2268.18 2501.73 36.48 o 0 2 4 101.48 141.45 5.85 o 1 2 4 15567.20 16016.55 244.41 o 2 2 4 1104.60 1040.40 20.90 o 3 2 4 40.20 30.36 9.15 o 4 2 4 532.62 444.35 41.72 o 5 2 4 358.94 274.19 43.88 o -4 3 4 2.95 -27.40 34.11 o -3 3 4 496.13 502.02 26.05 o -2 3 4 262.03 302.43 10.54 o -1 3 4 5056.27 4796.83 88.68 o 0 3 4 182.23 202.71 7.87 o 1 3 4 675.39 679.40 23.56 o 2 3 4 542.81 563.49 16.39 o 3 3 4 2994.08 3046.42 78.94 o 4 3 4 21.59 49.42 31.03 o -4 4 4 55.59 98.97 27.44 o -3 4 4 2053.65 2092.55 106.54 o -2 4 4 1064.73 1108.47 26.61 o -1 4 4 240.18 187.94 10.58 o 0 4 4 11.21 6.58 7.21 o 1 4 4 10363.10 9834.40 189.94 o 2 4 4 59.38 74.13 8.79 o 3 4 4 258.35 288.67 22.40 o 4 4 4 865.93 890.10 126.09 o -4 5 4 934.26 925.18 56.25 o -3 5 4 141.15 154.23 23.94 o -2 5 4 75.28 99.74 10.41 o -1 5 4 7920.59 8291.07 166.59 o 0 5 4 259.17 215.31 20.12 o 1 5 4 954.26 944.63 27.10 o 2 5 4 430.23 410.85 19.47 o 3 5 4 1480.81 1496.85 97.42 o 4 5 4 203.96 181.38 44.40 o -4 6 4 40.76 20.91 55.61 o -3 6 4 168.98 208.23 27.14 o -2 6 4 2731.02 2883.93 78.32 o -1 6 4 317.31 357.12 22.87 o 0 6 4 586.83 563.95 25.96 o 1 6 4 504.89 525.90 31.49 o 2 6 4 3790.30 3820.97 112.44 o 3 6 4 1795.95 1654.13 229.73 o 4 6 4 523.75 656.59 76.86 o -4 7 4 724.94 754.51 83.65 o -3 7 4 5.62 -10.35 21.40 o -2 7 4 467.69 490.64 27.57 o -1 7 4 2719.74 2963.70 75.65 o 0 7 4 1626.80 1543.23 51.32 o 1 7 4 10.86 22.66 10.40 o 2 7 4 2430.65 2530.81 88.21 o 3 7 4 1106.35 1097.10 75.31 o 4 7 4 379.29 319.77 58.25 o -4 8 4 0.45 -31.42 31.42 o -3 8 4 601.56 592.53 51.18 o -2 8 4 274.85 269.09 28.07 o -1 8 4 5.64 13.94 15.65 o 0 8 4 721.10 772.55 33.91 o 1 8 4 3854.20 3715.02 114.14 o 2 8 4 703.54 696.40 57.53 o 3 8 4 87.39 81.67 37.92 o 4 8 4 362.25 448.30 51.84 o -3 9 4 188.92 170.26 39.77 o -2 9 4 36.60 53.77 21.93 o -1 9 4 3203.90 3150.60 99.81 o 0 9 4 204.81 217.58 21.74 o 1 9 4 93.19 115.50 25.06 o 2 9 4 80.84 42.25 28.03 o 3 9 4 980.72 1145.64 78.41 o -3 10 4 274.44 291.16 55.12 o -2 10 4 6.79 17.41 25.68 o 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