# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_sw06 _shelx_title ' sw06 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 243.07 _exptl_crystal_F_000 632.00 _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 27124.55 27881.17 2027.71 o 2 0 0 799.73 778.30 26.27 o 3 0 0 19.45 36.22 8.54 o 4 0 0 982.00 969.48 91.06 o 5 0 0 1441.03 1227.92 68.03 o 6 0 0 4389.82 3798.28 102.84 o 7 0 0 1504.66 1615.63 100.27 o 8 0 0 4734.47 4277.44 129.97 o 9 0 0 1867.05 1810.47 68.47 o 10 0 0 184.77 213.14 24.48 o -11 1 0 1045.93 946.54 48.08 o -10 1 0 3046.10 3045.10 103.30 o -9 1 0 4376.41 4877.83 147.60 o -8 1 0 884.79 872.93 38.90 o -7 1 0 77.60 73.54 8.17 o -6 1 0 1564.12 1406.95 62.25 o -5 1 0 5163.41 4508.48 272.79 o -4 1 0 6146.23 4687.75 419.07 o -3 1 0 5622.31 5115.83 247.56 o -2 1 0 5827.34 5029.01 670.40 o -1 1 0 12583.16 10244.38 258.62 o 0 1 0 10610.54 10866.05 511.45 o 1 1 0 315.57 312.36 34.81 o 2 1 0 53.01 73.24 5.90 o 3 1 0 10706.16 9560.86 656.42 o 4 1 0 8049.64 6865.64 172.36 o 5 1 0 10808.79 8825.66 812.20 o 6 1 0 3345.18 3304.77 217.44 o 7 1 0 93.90 121.69 14.22 o 8 1 0 155.44 160.03 18.54 o 9 1 0 277.45 319.90 24.84 o 10 1 0 794.59 852.62 45.20 o -11 2 0 838.29 838.23 44.66 o -10 2 0 1038.51 1015.02 47.19 o -9 2 0 25.47 14.40 10.80 o -8 2 0 600.03 656.71 32.23 o -7 2 0 3653.44 3673.94 163.51 o -6 2 0 9388.03 8613.47 131.09 o -5 2 0 12568.63 10691.55 791.62 o -4 2 0 13255.08 11686.41 676.39 o -3 2 0 6054.35 6474.80 167.76 o -2 2 0 597.43 709.95 22.71 o -1 2 0 593.88 708.24 21.82 o 0 2 0 13589.68 15744.86 867.21 o 1 2 0 30168.45 27572.80 3096.40 o 2 2 0 7396.23 5996.45 90.54 o 3 2 0 4441.13 4588.20 386.67 o 4 2 0 972.92 999.76 82.22 o 5 2 0 2287.01 2299.01 121.95 o 6 2 0 668.59 637.20 19.97 o 7 2 0 1194.33 1152.30 47.37 o 8 2 0 1706.81 1733.96 65.76 o 9 2 0 3437.03 3616.93 119.37 o 10 2 0 1780.06 1790.33 74.04 o -11 3 0 103.62 146.17 24.30 o -10 3 0 1087.20 1026.22 46.47 o -9 3 0 5892.30 5923.20 172.12 o -8 3 0 3363.00 3050.37 95.61 o -7 3 0 5710.70 6205.31 97.53 o -6 3 0 2315.32 2409.72 117.26 o -5 3 0 1722.56 2030.62 95.84 o -4 3 0 400.83 456.52 18.19 o -3 3 0 4120.20 3816.59 102.68 o -2 3 0 2970.94 2854.44 77.99 o -1 3 0 27076.38 28199.58 410.95 o 0 3 0 25593.62 23735.06 1888.29 o 1 3 0 8799.76 8848.59 309.49 o 2 3 0 805.30 735.74 15.15 o 3 3 0 3432.39 3096.22 316.82 o 4 3 0 2608.23 2586.07 129.35 o 5 3 0 5521.18 5294.29 679.75 o 6 3 0 4286.41 3673.96 110.56 o 7 3 0 2047.92 2190.51 76.59 o 8 3 0 1990.47 2019.21 74.96 o 9 3 0 624.34 540.34 36.01 o 10 3 0 138.56 103.33 27.00 o -12 4 0 1135.44 1205.54 56.37 o -11 4 0 1557.50 1730.93 68.45 o -10 4 0 3752.96 3772.36 119.76 o -9 4 0 2576.24 2756.12 89.95 o -8 4 0 1470.69 1549.34 109.71 o -7 4 0 85.00 73.89 25.48 o -6 4 0 6608.50 6184.65 133.78 o -5 4 0 6927.01 5499.86 148.40 o -4 4 0 9960.92 9807.03 255.34 o -3 4 0 3474.91 2768.73 77.75 o -2 4 0 855.79 761.98 26.49 o -1 4 0 63.38 119.70 16.88 o 0 4 0 213.18 209.17 17.03 o 1 4 0 562.29 610.49 38.86 o 2 4 0 11735.40 10393.57 421.18 o 3 4 0 10770.76 8912.00 391.07 o 4 4 0 6973.51 7016.06 362.03 o 5 4 0 8893.54 9456.06 291.65 o 6 4 0 1135.27 1132.75 31.19 o 7 4 0 12.65 36.72 17.10 o 8 4 0 106.93 109.26 20.88 o 9 4 0 434.18 260.51 27.37 o -12 5 0 937.31 856.98 45.74 o -11 5 0 692.93 773.18 38.89 o -10 5 0 331.98 300.83 25.02 o -9 5 0 277.35 268.78 20.70 o -8 5 0 425.25 438.08 19.47 o -7 5 0 6343.01 6380.58 350.78 o -6 5 0 8095.74 7423.60 199.46 o -5 5 0 5309.87 4482.62 124.43 o -4 5 0 8050.16 8068.03 213.41 o -3 5 0 108.78 99.91 9.18 o -2 5 0 1792.12 2088.44 91.36 o -1 5 0 5486.80 5938.73 513.26 o 0 5 0 9279.34 9242.41 329.46 o 1 5 0 15218.48 15466.10 945.35 o 2 5 0 12064.58 12362.69 507.38 o 3 5 0 436.48 393.27 50.92 o 4 5 0 261.86 252.66 39.95 o 5 5 0 86.14 119.70 45.36 o 6 5 0 1010.13 1036.31 45.21 o 7 5 0 502.24 481.62 31.51 o 8 5 0 1564.41 1529.35 64.13 o -12 6 0 175.58 86.59 25.92 o -11 6 0 634.74 557.27 33.13 o -10 6 0 3625.84 3973.50 122.99 o -9 6 0 3430.67 3879.19 117.59 o -8 6 0 3072.31 3201.83 56.02 o -7 6 0 4591.95 4592.50 231.22 o -6 6 0 53.87 46.98 9.00 o -5 6 0 941.22 902.14 34.77 o -4 6 0 7635.61 7231.25 194.67 o -3 6 0 1776.31 1952.22 62.21 o -2 6 0 2478.09 2171.78 47.15 o -1 6 0 10869.10 11064.65 427.87 o 0 6 0 7228.15 7286.55 620.46 o 1 6 0 6289.29 6611.06 204.68 o 2 6 0 85.27 85.54 7.46 o 3 6 0 2010.83 1908.12 66.63 o 4 6 0 4885.20 4668.03 135.24 o 5 6 0 5389.87 6459.04 325.20 o 6 6 0 2443.17 2662.26 91.02 o 7 6 0 1130.62 1023.33 49.17 o 8 6 0 35.59 33.12 23.40 o -12 7 0 750.45 679.55 38.53 o -11 7 0 1497.00 1419.06 57.28 o -10 7 0 3018.58 3190.63 102.40 o -9 7 0 974.74 1034.31 37.91 o -8 7 0 287.99 258.18 41.05 o -7 7 0 1286.67 1263.22 46.84 o -6 7 0 8673.24 8420.92 228.39 o -5 7 0 9379.35 8300.45 224.09 o -4 7 0 12378.26 11361.07 300.92 o -3 7 0 2001.93 2084.37 155.06 o -2 7 0 2634.47 2690.20 78.21 o -1 7 0 8.75 29.65 23.13 o 0 7 0 433.12 499.10 29.71 o 1 7 0 1129.40 1140.53 24.88 o 2 7 0 4997.48 5425.89 282.42 o 3 7 0 3489.01 3332.58 59.11 o 4 7 0 4141.50 4315.94 500.72 o 5 7 0 1323.92 1357.25 60.07 o 6 7 0 13.54 9.72 17.10 o 7 7 0 157.67 179.47 27.54 o -9 8 0 1679.40 1751.73 63.06 o -8 8 0 3050.30 3201.95 100.44 o -7 8 0 4918.60 4876.60 141.92 o -6 8 0 3405.00 3462.61 105.00 o -5 8 0 5410.38 5047.76 102.63 o -4 8 0 541.32 603.30 21.54 o -3 8 0 943.14 1013.68 29.16 o -2 8 0 516.91 620.34 31.51 o -1 8 0 5184.40 5198.39 435.74 o 0 8 0 3342.08 3473.26 74.82 o 1 8 0 4758.50 4753.98 98.19 o 2 8 0 1077.09 1111.07 32.66 o 3 8 0 247.60 261.40 20.52 o 4 8 0 55.73 98.64 17.64 o -10 9 0 3102.33 3067.43 100.05 o -9 9 0 3426.47 3481.55 109.82 o -8 9 0 2008.09 2021.52 60.49 o -7 9 0 1083.74 1078.50 32.71 o -6 9 0 404.60 400.19 22.69 o -5 9 0 1821.25 1721.68 72.99 o -4 9 0 6473.71 6424.40 128.34 o -3 9 0 3532.39 3739.48 114.21 o -2 9 0 3248.17 3225.48 101.02 o -1 9 0 2208.20 2216.30 75.80 o 0 9 0 789.27 829.26 27.93 o 1 9 0 832.31 810.23 81.58 o 2 9 0 177.52 188.35 15.05 o 3 9 0 1879.22 1756.41 64.87 o 4 9 0 4145.72 4058.01 126.63 o -10 10 0 139.43 149.11 16.12 o -9 10 0 24.46 19.94 20.25 o -8 10 0 283.75 294.20 18.41 o -7 10 0 1105.13 1125.28 35.12 o -6 10 0 2753.30 2964.54 69.77 o -5 10 0 8948.65 8930.42 244.23 o -4 10 0 4812.11 5016.70 105.25 o -3 10 0 1016.39 1104.81 49.71 o -2 10 0 7.67 11.52 15.66 o -1 10 0 1487.40 1434.00 142.60 o 0 10 0 1660.76 1716.92 46.30 o 1 10 0 3158.59 3494.49 231.44 o 2 10 0 1539.92 1693.01 64.31 o 3 10 0 775.59 704.07 37.45 o 4 10 0 1046.65 1029.39 47.36 o -10 11 0 1250.06 1196.44 39.65 o -9 11 0 1241.91 1220.93 39.52 o -8 11 0 2927.82 2992.18 85.27 o -7 11 0 451.96 401.59 21.09 o -6 11 0 1494.65 1388.66 41.31 o -5 11 0 1373.57 1428.40 44.58 o -4 11 0 122.12 100.27 21.06 o -3 11 0 854.79 963.10 47.18 o -2 11 0 3106.16 3107.18 103.50 o -1 11 0 2703.80 2696.09 93.38 o 0 11 0 4420.29 4071.34 91.14 o 1 11 0 2528.30 2749.41 169.51 o 2 11 0 135.00 79.02 23.58 o 3 11 0 18.72 -19.80 18.00 o -10 12 0 1604.74 1620.56 50.00 o -9 12 0 1120.22 1075.67 63.03 o -8 12 0 621.29 700.68 90.39 o -7 12 0 76.86 77.13 42.84 o -6 12 0 465.98 496.92 36.91 o -5 12 0 2878.74 2804.49 99.15 o -4 12 0 3430.37 3545.59 117.93 o -3 12 0 3053.52 3121.18 107.63 o -2 12 0 1603.09 1420.48 62.51 o -1 12 0 132.60 107.65 23.94 o 0 12 0 350.85 253.12 30.07 o 1 12 0 28.96 62.64 24.66 o 2 12 0 525.17 537.43 34.39 o -9 13 0 50.75 50.06 24.66 o -8 13 0 777.52 769.14 32.12 o -7 13 0 1694.33 1829.20 78.00 o -6 13 0 2334.99 2106.60 84.34 o -5 13 0 3471.96 3603.29 122.97 o -4 13 0 1747.58 1551.32 69.18 o -2 13 0 705.80 629.13 43.57 o -1 13 0 1037.62 1013.36 55.29 o 0 13 0 1155.88 1255.45 63.75 o -7 14 0 248.82 260.13 36.00 o -6 14 0 269.16 263.91 35.28 o -5 14 0 10.68 14.22 21.60 o -4 14 0 106.26 156.07 29.88 o -3 14 0 1178.94 1177.48 61.77 o -2 14 0 1831.37 1636.85 74.40 o 2 -14 1 23.36 -3.42 21.60 o 3 -14 1 532.59 519.07 42.85 o 4 -14 1 1137.60 1042.93 57.45 o 5 -14 1 1889.53 1774.93 78.91 o 6 -14 1 1965.80 1689.58 76.39 o 7 -14 1 1028.61 1027.20 59.61 o -1 -13 1 117.53 118.63 24.84 o 1 -13 1 1487.26 1446.07 65.75 o 2 -13 1 1386.33 1168.99 57.64 o 3 -13 1 1748.05 1872.35 78.01 o 4 -13 1 883.90 782.26 47.18 o 5 -13 1 780.64 677.42 44.84 o 6 -13 1 25.04 8.28 19.26 o 7 -13 1 339.94 272.85 33.04 o 8 -13 1 1279.87 1307.45 43.62 o 9 -13 1 2086.66 2159.76 107.47 o -2 -12 1 955.04 982.51 48.80 o -1 -12 1 2626.78 2933.59 102.91 o 0 -12 1 1935.85 1747.72 93.96 o 1 -12 1 1305.78 1275.07 57.82 o 2 -12 1 858.19 847.46 48.62 o 3 -12 1 34.58 26.10 19.44 o 4 -12 1 275.31 182.91 25.38 o 5 -12 1 1743.94 1734.49 70.62 o 6 -12 1 3046.34 3090.11 149.82 o 7 -12 1 2249.10 2233.75 91.27 o 8 -12 1 2144.61 2372.53 93.97 o 9 -12 1 416.17 393.64 39.34 o 10 -12 1 37.19 67.62 30.96 o -4 -11 1 1136.59 1098.74 52.59 o -3 -11 1 1518.64 1815.88 71.33 o -2 -11 1 1882.62 2134.45 79.45 o -1 -11 1 1883.19 1693.56 215.31 o 0 -11 1 119.62 130.12 43.29 o 1 -11 1 182.00 131.16 30.42 o 2 -11 1 852.52 748.44 41.96 o 3 -11 1 2024.90 2141.95 78.21 o 4 -11 1 2974.29 3073.73 121.80 o 5 -11 1 4163.21 4215.54 92.87 o 6 -11 1 2617.51 2580.04 90.22 o 7 -11 1 2041.61 1863.56 50.56 o 8 -11 1 2.29 36.07 15.16 o 9 -11 1 1214.12 1255.15 40.36 o 10 -11 1 1503.68 1387.19 100.60 o -4 -10 1 1108.95 1237.79 53.49 o -3 -10 1 262.59 263.55 24.12 o -2 -10 1 54.97 114.84 20.52 o -1 -10 1 1354.28 1241.98 80.43 o 0 -10 1 5853.72 6004.86 123.61 o 1 -10 1 4689.17 5150.45 197.84 o 2 -10 1 7145.36 6920.50 196.53 o 3 -10 1 1061.66 1011.01 31.49 o 4 -10 1 219.73 232.01 27.90 o 5 -10 1 3.15 -4.67 8.46 o 6 -10 1 776.48 779.86 64.74 o 7 -10 1 319.01 289.80 17.82 o 8 -10 1 2471.46 2400.41 82.73 o 9 -10 1 2643.89 2588.64 88.86 o 10 -10 1 2733.71 2486.38 85.97 o -5 -9 1 0.36 0.36 21.42 o -4 -9 1 134.31 118.63 20.16 o -3 -9 1 729.45 667.52 34.57 o -2 -9 1 1307.84 1550.78 59.08 o -1 -9 1 4599.29 4802.77 169.40 o 0 -9 1 4344.42 4469.84 94.31 o 1 -9 1 4456.74 4211.01 216.37 o 2 -9 1 174.25 174.54 15.48 o 3 -9 1 1065.64 958.53 80.07 o 4 -9 1 3211.18 3166.32 118.07 o 5 -9 1 9364.64 8686.29 168.84 o 6 -9 1 4311.64 4150.82 124.54 o 7 -9 1 1985.24 1662.27 60.55 o 8 -9 1 1661.53 1562.40 58.73 o 9 -9 1 126.68 129.61 17.64 o 10 -9 1 63.38 0.00 14.76 o -5 -8 1 2477.02 2536.35 86.33 o -4 -8 1 3205.60 3043.38 98.45 o -3 -8 1 1514.28 1517.12 57.11 o -2 -8 1 1980.86 1917.74 69.30 o -1 -8 1 475.36 468.50 19.86 o 0 -8 1 248.19 284.60 27.09 o 1 -8 1 1711.37 1787.02 147.52 o 2 -8 1 6135.98 5889.51 99.74 o 3 -8 1 5394.29 5010.22 270.03 o 4 -8 1 4915.82 4661.56 95.17 o 5 -8 1 2094.59 2065.14 68.50 o 6 -8 1 1128.06 1163.85 45.39 o 7 -8 1 146.79 160.57 16.38 o 8 -8 1 1082.16 962.70 40.71 o 9 -8 1 3308.10 3269.99 103.69 o -7 -7 1 2507.37 2300.26 85.06 o -6 -7 1 1306.51 1370.70 56.38 o -5 -7 1 1518.61 1585.30 42.04 o -4 -7 1 559.22 532.09 35.38 o -3 -7 1 188.17 221.80 12.41 o -2 -7 1 37.12 45.14 19.93 o -1 -7 1 5335.37 5176.54 83.64 o 0 -7 1 7917.87 7872.85 150.94 o 1 -7 1 16704.93 16454.88 611.01 o 2 -7 1 5364.82 5117.96 82.68 o 3 -7 1 467.67 466.42 13.37 o 4 -7 1 3.93 -6.84 5.94 o 5 -7 1 3498.29 3496.35 103.42 o 6 -7 1 1412.46 1427.69 33.94 o 7 -7 1 3968.27 3980.87 259.42 o 8 -7 1 3798.37 3792.37 95.53 o 9 -7 1 3896.33 3836.63 184.18 o 10 -7 1 2708.10 2855.91 93.37 o 11 -7 1 287.30 244.47 28.44 o -8 -6 1 2256.87 1939.20 76.94 o -7 -6 1 151.55 143.29 20.70 o -6 -6 1 24.44 15.93 30.33 o -5 -6 1 313.09 320.99 15.79 o -4 -6 1 2743.89 2781.59 61.83 o -3 -6 1 2675.59 2747.53 90.67 o -2 -6 1 4815.25 4813.42 339.65 o -1 -6 1 6688.35 6625.55 191.22 o 0 -6 1 5227.93 5482.42 115.24 o 1 -6 1 420.55 432.97 22.15 o 2 -6 1 3174.10 3205.87 84.26 o 3 -6 1 2192.77 2289.07 69.27 o 4 -6 1 15963.60 14333.54 372.71 o 5 -6 1 12416.05 11256.19 296.61 o 6 -6 1 4168.26 4236.20 84.33 o 7 -6 1 2557.21 2505.69 87.45 o 8 -6 1 11.22 32.83 7.08 o 9 -6 1 20.22 -2.64 8.59 o 10 -6 1 1073.38 1090.15 46.11 o 11 -6 1 1240.49 1347.03 55.47 o 12 -6 1 1299.99 1360.52 58.89 o -9 -5 1 162.32 145.45 26.10 o -8 -5 1 1.49 -10.26 18.18 o -7 -5 1 1527.19 1594.64 62.51 o -6 -5 1 2456.94 2376.27 71.56 o -5 -5 1 7240.51 8020.53 374.95 o -4 -5 1 5873.23 5512.63 109.33 o -3 -5 1 3232.41 3046.35 119.94 o -2 -5 1 1807.94 1775.24 124.87 o -1 -5 1 385.99 345.78 32.10 o 0 -5 1 2033.85 2253.38 44.96 o 1 -5 1 2986.48 2711.20 45.14 o 2 -5 1 12587.81 12462.59 903.00 o 3 -5 1 10068.20 9251.06 242.27 o 4 -5 1 6666.44 6259.19 168.34 o 5 -5 1 26.43 37.05 7.02 o 6 -5 1 209.98 177.19 9.21 o 7 -5 1 290.71 296.30 18.02 o 8 -5 1 1646.80 1755.01 48.83 o 9 -5 1 1981.19 2176.69 73.88 o 10 -5 1 5710.20 5936.77 174.40 o 11 -5 1 2302.04 2448.40 87.04 o 12 -5 1 664.39 632.89 39.07 o -9 -4 1 655.75 521.62 36.91 o -8 -4 1 2863.35 2955.42 100.95 o -7 -4 1 2742.88 3001.76 98.79 o -6 -4 1 2395.68 2552.36 200.36 o -5 -4 1 2101.36 2327.07 133.75 o -4 -4 1 157.24 140.19 7.74 o -3 -4 1 39.40 76.41 5.86 o -2 -4 1 5779.93 4883.00 207.82 o -1 -4 1 9277.56 9646.09 493.01 o 0 -4 1 17826.70 16897.20 415.33 o 1 -4 1 23506.51 26789.03 1319.07 o 2 -4 1 5281.94 5462.05 383.50 o 3 -4 1 322.79 294.24 14.59 o 4 -4 1 4623.77 4558.81 115.43 o 5 -4 1 7072.89 6303.60 620.89 o 6 -4 1 4683.62 4498.85 229.39 o 7 -4 1 5556.80 5228.63 146.60 o 8 -4 1 855.08 846.36 106.98 o 9 -4 1 1400.66 1462.95 55.66 o 10 -4 1 183.74 224.84 23.04 o -10 -3 1 1303.96 1234.09 58.89 o -9 -3 1 2184.92 2339.99 85.95 o -8 -3 1 2330.49 2024.46 74.43 o -7 -3 1 35.22 3.78 11.70 o -6 -3 1 511.08 397.19 65.81 o -5 -3 1 7777.16 7355.72 405.99 o -4 -3 1 12428.23 11877.97 428.65 o -3 -3 1 8677.35 7740.19 171.47 o -2 -3 1 7657.66 7351.50 234.67 o -1 -3 1 3736.12 3707.60 159.00 o 0 -3 1 1399.75 1510.47 84.86 o 1 -3 1 225.66 211.82 9.45 o 2 -3 1 189.94 163.49 9.36 o 3 -3 1 6918.32 6628.82 312.25 o 4 -3 1 26466.89 22538.98 2905.01 o 5 -3 1 11079.48 9958.36 595.69 o 6 -3 1 3093.86 2812.63 47.06 o 7 -3 1 189.57 219.74 19.54 o 8 -3 1 238.29 238.17 18.90 o 9 -3 1 781.21 777.40 37.64 o 10 -3 1 3170.59 2960.13 99.89 o 11 -3 1 1678.05 1589.60 65.39 o -10 -2 1 29.28 36.36 22.68 o -9 -2 1 3.75 -6.12 15.12 o -8 -2 1 154.56 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