# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_qc0003 _shelx_title ' colman 3/12/96 P1bar' _shelx_refln_list_code 4 _shelx_F_calc_maximum 330.30 _exptl_crystal_F_000 608.00 _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 25.59 7.64 6.43 o 2 0 0 5988.86 5646.96 49.47 o 3 0 0 15.98 35.21 15.61 o 4 0 0 11600.00 11648.71 85.41 o 5 0 0 33.69 34.11 29.05 o 6 0 0 2473.51 2409.27 39.94 o 7 0 0 77.58 103.11 45.18 o 8 0 0 1080.09 1166.45 38.14 o 9 0 0 10.27 45.79 31.35 o -9 1 0 0.41 41.52 22.77 o -8 1 0 1280.07 1355.11 42.38 o -7 1 0 14.13 11.49 26.22 o -6 1 0 2326.89 2254.39 39.78 o -5 1 0 1.34 26.71 15.65 o -4 1 0 17564.37 17443.37 126.07 o -3 1 0 418.20 525.68 14.34 o -2 1 0 921.81 1058.64 15.15 o -1 1 0 62.29 354.48 7.89 o 0 1 0 18412.82 19561.01 285.41 o 1 1 0 2065.06 2357.45 57.53 o 2 1 0 24718.68 24403.43 87.26 o 3 1 0 3055.21 3003.75 57.72 o 4 1 0 6078.48 6227.52 66.12 o 5 1 0 5.16 11.49 14.95 o 6 1 0 4019.78 3991.83 58.82 o 7 1 0 481.96 495.86 25.91 o 8 1 0 816.50 869.79 34.32 o 9 1 0 4.97 26.71 28.24 o -9 2 0 0.22 21.36 22.55 o -8 2 0 1177.38 1240.56 39.34 o -7 2 0 137.08 178.26 18.95 o -6 2 0 1949.12 1920.78 36.72 o -5 2 0 58.35 56.86 13.69 o -4 2 0 6620.15 6575.09 64.17 o -3 2 0 365.23 289.69 11.88 o -2 2 0 109101.32 108406.48 183.92 o -1 2 0 475.29 595.21 12.86 o 0 2 0 20578.62 19607.68 359.49 o 1 2 0 22.90 70.05 17.45 o 2 2 0 26497.94 28568.97 378.31 o 3 2 0 1301.39 1376.05 19.80 o 4 2 0 3564.78 3463.80 50.37 o 5 2 0 83.56 80.73 17.04 o 6 2 0 3571.92 3550.20 51.25 o 7 2 0 71.36 106.63 18.94 o 8 2 0 1207.50 1317.13 40.53 o 9 2 0 236.86 233.52 30.15 o -9 3 0 14.29 26.24 21.79 o -8 3 0 870.20 952.15 39.57 o -7 3 0 261.90 241.21 22.32 o -6 3 0 4846.75 4680.69 65.22 o -5 3 0 29.11 34.97 12.99 o -4 3 0 686.29 689.12 32.77 o -3 3 0 277.21 316.21 17.52 o -2 3 0 21924.56 22331.95 304.96 o -1 3 0 6858.44 8003.86 58.89 o 0 3 0 10921.99 11185.11 167.09 o 1 3 0 2417.14 2256.53 61.03 o 2 3 0 17203.88 18284.90 266.91 o 3 3 0 1294.32 1506.15 30.66 o 4 3 0 4793.62 4984.84 62.44 o 5 3 0 1985.72 1954.02 62.50 o 6 3 0 1839.05 1957.02 39.13 o 7 3 0 11.82 20.64 20.04 o 8 3 0 847.49 899.00 79.73 o -9 4 0 8.69 19.85 19.60 o -8 4 0 267.57 295.91 27.61 o -7 4 0 204.91 146.62 21.66 o -6 4 0 4048.59 4093.54 113.79 o -5 4 0 271.46 241.46 18.07 o -4 4 0 7363.89 7486.41 74.43 o -3 4 0 1406.54 1372.49 20.73 o -2 4 0 22293.39 21793.20 96.21 o -1 4 0 75.28 65.72 11.25 o 0 4 0 10985.10 12203.25 225.43 o 1 4 0 2817.52 3147.68 44.40 o 2 4 0 6924.99 7182.22 192.46 o 3 4 0 445.29 425.25 20.97 o 4 4 0 5639.43 5793.74 70.86 o 5 4 0 1849.67 1732.35 34.87 o 6 4 0 2396.70 2586.19 44.98 o 7 4 0 383.34 367.18 35.79 o 8 4 0 559.22 583.24 70.34 o -8 5 0 548.87 681.61 33.44 o -7 5 0 62.88 110.27 19.45 o -6 5 0 1051.57 1027.81 30.57 o -5 5 0 346.92 316.57 20.70 o -4 5 0 4217.77 4100.74 53.65 o -3 5 0 160.96 244.45 14.56 o -2 5 0 5113.04 5344.47 57.75 o -1 5 0 81.92 150.74 11.69 o 0 5 0 18664.96 20052.15 307.62 o 1 5 0 6636.30 7100.84 127.58 o 2 5 0 3363.65 3259.77 65.77 o 3 5 0 1846.36 1879.17 30.27 o 4 5 0 3922.85 4064.55 88.23 o 5 5 0 348.77 336.61 23.46 o 6 5 0 1131.12 1123.31 33.51 o 7 5 0 843.42 924.97 34.65 o 8 5 0 649.14 783.04 35.78 o -8 6 0 670.58 749.90 36.31 o -7 6 0 57.48 74.39 20.47 o -6 6 0 1128.77 1075.85 33.59 o -5 6 0 926.37 868.45 82.92 o -4 6 0 5350.83 5092.36 69.76 o -3 6 0 581.61 565.55 19.93 o -2 6 0 1118.90 1233.49 21.25 o -1 6 0 896.60 992.30 20.53 o 0 6 0 7574.29 7885.00 219.19 o 1 6 0 1520.20 1481.83 30.46 o 2 6 0 3128.17 3352.18 48.51 o 3 6 0 6081.28 6127.06 108.21 o 4 6 0 3763.89 4050.17 94.31 o 5 6 0 476.81 501.03 25.51 o 6 6 0 838.07 926.87 34.69 o 7 6 0 853.27 838.08 36.38 o 8 6 0 415.09 507.30 35.10 o -8 7 0 385.67 440.79 51.48 o -7 7 0 144.12 158.59 24.90 o -6 7 0 306.43 318.30 23.64 o -5 7 0 151.30 161.80 19.99 o -4 7 0 3031.43 3016.60 42.12 o -3 7 0 76.00 129.61 31.06 o -2 7 0 3059.92 3213.48 104.48 o -1 7 0 3756.74 3886.60 50.72 o 0 7 0 3878.39 3766.37 51.42 o 1 7 0 1068.93 1075.30 33.40 o 2 7 0 4231.32 4191.83 60.28 o 3 7 0 2387.61 2566.12 44.80 o 4 7 0 1095.04 1059.93 71.54 o 5 7 0 578.76 547.44 70.78 o 6 7 0 1046.95 1100.38 53.43 o 7 7 0 384.02 398.73 54.51 o -8 8 0 365.06 353.49 34.38 o -7 8 0 284.09 324.12 86.90 o -6 8 0 465.64 485.83 33.99 o -5 8 0 488.12 456.49 25.33 o -4 8 0 408.76 422.59 23.42 o -3 8 0 354.81 369.89 21.92 o -2 8 0 1915.93 1882.20 33.28 o -1 8 0 1450.37 1491.87 53.33 o 0 8 0 648.14 758.50 92.90 o 1 8 0 4019.89 4213.31 113.38 o 2 8 0 4251.36 4379.30 67.77 o 3 8 0 1678.89 1704.53 45.12 o 4 8 0 348.11 351.34 28.36 o 5 8 0 1610.54 1567.44 71.65 o 6 8 0 553.60 619.60 33.56 o 7 8 0 285.50 310.55 38.97 o -7 9 0 74.09 93.71 24.99 o -6 9 0 679.42 708.97 33.27 o -5 9 0 260.30 301.93 39.06 o -4 9 0 122.30 146.34 20.27 o -3 9 0 1007.17 1054.38 30.23 o -2 9 0 2575.82 2491.61 39.50 o -1 9 0 935.20 967.62 36.82 o 0 9 0 726.62 785.31 42.36 o 1 9 0 2851.16 3146.67 103.38 o 2 9 0 2291.64 2135.35 54.81 o 3 9 0 278.08 239.33 53.91 o 4 9 0 831.31 836.83 35.64 o 5 9 0 1236.66 1173.13 146.68 o 6 9 0 259.01 319.31 30.85 o -7 10 0 162.22 132.27 27.62 o -6 10 0 234.27 261.51 27.75 o -5 10 0 148.21 156.83 23.80 o -4 10 0 56.01 48.88 19.02 o -3 10 0 892.19 844.05 39.16 o -2 10 0 289.42 267.19 23.57 o -1 10 0 628.55 655.79 28.61 o 0 10 0 1448.34 1416.74 36.79 o 1 10 0 2670.70 2817.06 233.45 o 2 10 0 69.64 50.75 26.16 o 3 10 0 685.54 680.01 76.64 o 4 10 0 439.09 404.77 36.31 o 5 10 0 1216.32 1202.74 45.18 o 6 10 0 296.25 334.39 79.12 o -6 11 0 59.20 63.82 23.52 o -5 11 0 251.69 296.04 56.14 o -4 11 0 395.45 403.13 32.36 o -3 11 0 663.83 694.35 30.66 o -2 11 0 15.82 16.32 20.49 o -1 11 0 1014.53 1001.62 33.88 o 0 11 0 1895.19 1818.02 89.79 o 1 11 0 564.12 467.83 33.00 o 2 11 0 395.17 411.67 38.46 o 3 11 0 641.96 639.60 46.48 o 4 11 0 118.63 50.77 29.95 o 5 11 0 230.01 163.23 32.54 o -5 12 0 247.81 226.17 29.18 o -4 12 0 199.31 169.66 27.47 o -3 12 0 158.24 134.43 25.73 o -2 12 0 35.02 23.73 23.22 o -1 12 0 1013.83 1116.54 50.48 o 0 12 0 81.55 86.35 24.08 o 1 12 0 192.20 229.26 29.60 o 2 12 0 149.62 142.97 33.89 o 3 12 0 1643.31 1505.06 133.27 o 4 12 0 139.59 114.38 36.23 o 5 12 0 62.53 63.35 31.61 o -5 13 0 188.66 220.18 37.96 o -4 13 0 25.74 77.56 23.51 o -3 13 0 245.71 218.08 66.37 o -2 13 0 216.73 201.77 42.77 o -1 13 0 617.61 629.42 34.98 o 0 13 0 167.28 119.14 27.68 o 1 13 0 31.56 46.61 34.84 o 2 13 0 38.61 87.38 41.23 o 3 13 0 647.17 653.27 50.38 o 4 13 0 138.95 235.30 41.97 o -4 14 0 2.74 0.00 113.63 o -3 14 0 95.94 112.10 27.32 o -2 14 0 46.66 86.77 33.11 o -1 14 0 245.24 316.80 33.25 o 0 14 0 12.44 67.71 36.84 o 1 14 0 334.62 357.37 35.13 o 2 14 0 20.57 2.50 65.28 o -2 15 0 54.52 25.03 25.94 o -1 15 0 7.04 41.62 33.98 o -1 -15 1 363.17 411.11 53.39 o 0 -15 1 10.72 30.58 32.40 o 1 -15 1 25.00 42.90 33.20 o 2 -15 1 5.53 42.90 33.63 o -3 -14 1 155.31 144.34 56.15 o -1 -14 1 349.98 300.90 47.96 o 0 -14 1 90.50 104.79 36.39 o 1 -14 1 310.46 319.44 43.53 o 2 -14 1 95.52 106.82 34.70 o 3 -14 1 20.75 71.56 33.41 o 4 -14 1 39.56 78.98 36.86 o -4 -13 1 52.58 35.49 44.71 o -3 -13 1 592.70 553.87 71.27 o -2 -13 1 82.27 1.91 64.85 o -1 -13 1 74.73 61.89 36.77 o 0 -13 1 15.98 27.39 29.28 o 1 -13 1 1030.37 1074.76 53.95 o 2 -13 1 125.54 87.38 34.46 o 3 -13 1 139.60 129.70 35.99 o 4 -13 1 65.11 87.38 33.85 o 5 -13 1 39.39 48.23 33.83 o -5 -12 1 109.41 148.32 43.29 o -3 -12 1 1451.52 1334.88 81.78 o -2 -12 1 489.83 359.45 48.68 o -1 -12 1 180.95 146.72 38.27 o 0 -12 1 356.06 318.27 37.58 o 1 -12 1 470.88 428.64 40.89 o 2 -12 1 27.81 130.45 29.32 o 3 -12 1 137.92 191.11 34.58 o 4 -12 1 532.16 457.74 45.07 o 5 -12 1 104.49 138.08 35.58 o -6 -11 1 133.01 88.00 41.99 o -5 -11 1 229.02 195.69 46.97 o -4 -11 1 140.25 19.45 58.99 o -3 -11 1 897.75 1019.38 73.56 o -2 -11 1 104.87 16.66 46.82 o -1 -11 1 1306.50 1289.57 56.74 o 0 -11 1 1424.34 1373.64 53.68 o 1 -11 1 951.89 917.00 47.84 o 2 -11 1 42.47 4.44 45.56 o 3 -11 1 126.27 86.16 31.77 o 4 -11 1 396.18 454.93 39.31 o 5 -11 1 110.86 188.39 36.14 o 6 -11 1 127.38 134.24 35.85 o -6 -10 1 164.71 177.71 41.25 o -5 -10 1 1145.91 1196.74 59.21 o -4 -10 1 1083.76 1051.16 57.63 o -3 -10 1 297.99 234.26 50.38 o -2 -10 1 317.06 252.75 47.10 o -1 -10 1 1254.09 1228.84 50.77 o 0 -10 1 960.76 903.10 41.54 o 1 -10 1 397.35 399.18 34.20 o 2 -10 1 1314.99 1226.53 46.11 o 3 -10 1 552.29 575.77 37.91 o 4 -10 1 374.20 303.18 35.53 o 5 -10 1 262.03 281.80 37.57 o 6 -10 1 723.51 695.12 48.60 o 7 -10 1 51.72 9.98 51.39 o -7 -9 1 85.91 94.28 39.63 o -6 -9 1 189.24 176.83 38.52 o -5 -9 1 1665.66 1607.27 60.70 o -4 -9 1 714.13 664.23 45.81 o -3 -9 1 947.93 1025.70 59.03 o -2 -9 1 2596.66 2623.09 77.55 o -1 -9 1 3917.51 3935.87 74.34 o 0 -9 1 220.78 139.63 27.23 o 1 -9 1 228.78 299.75 29.63 o 2 -9 1 3066.19 2815.30 59.38 o 3 -9 1 255.13 279.59 30.82 o 4 -9 1 585.37 566.33 37.60 o 5 -9 1 414.83 356.96 37.31 o 6 -9 1 461.40 511.34 40.19 o 7 -9 1 277.49 253.80 40.90 o -7 -8 1 208.54 175.96 39.30 o -6 -8 1 873.75 873.67 50.59 o -5 -8 1 1215.40 1122.77 50.73 o -4 -8 1 440.46 459.15 38.09 o -3 -8 1 196.96 184.80 35.80 o -2 -8 1 5288.57 4800.64 95.78 o -1 -8 1 1889.14 1899.20 51.64 o 0 -8 1 2339.18 2369.91 48.07 o 1 -8 1 1617.99 1687.42 43.27 o 2 -8 1 4500.07 4522.01 84.11 o 3 -8 1 713.70 617.57 35.99 o 4 -8 1 2890.04 2735.54 58.53 o 5 -8 1 179.83 197.54 30.53 o 6 -8 1 477.22 521.81 40.60 o 7 -8 1 236.54 232.25 40.13 o 8 -8 1 165.61 229.25 39.87 o -8 -7 1 241.27 287.35 43.52 o -7 -7 1 427.92 363.20 42.66 o -6 -7 1 1366.75 1400.60 56.66 o -5 -7 1 1396.70 1318.09 50.19 o -4 -7 1 1793.50 1945.38 55.17 o -3 -7 1 4537.28 4230.27 85.63 o -2 -7 1 3067.09 2956.75 71.59 o -1 -7 1 418.43 484.89 28.99 o 0 -7 1 3575.84 3829.22 69.25 o 1 -7 1 1253.41 1142.71 31.15 o 2 -7 1 5165.03 5163.00 89.87 o 3 -7 1 1390.11 1268.38 39.86 o 4 -7 1 3046.52 3098.00 58.63 o 5 -7 1 590.06 558.53 35.78 o 6 -7 1 722.02 696.86 39.97 o 7 -7 1 194.05 243.42 36.97 o 8 -7 1 366.93 427.28 47.63 o -8 -6 1 491.43 505.40 47.36 o -7 -6 1 853.89 922.99 48.00 o -6 -6 1 900.49 877.57 44.85 o -5 -6 1 46.88 91.12 25.76 o -4 -6 1 4252.68 3935.87 78.47 o -3 -6 1 3450.82 3576.88 66.93 o -2 -6 1 7408.09 7539.53 125.75 o -1 -6 1 746.59 749.97 28.84 o 0 -6 1 10093.91 10866.53 109.80 o 1 -6 1 1910.03 1811.31 36.42 o 2 -6 1 12474.92 12977.71 127.49 o 3 -6 1 1203.83 1233.46 34.68 o 4 -6 1 3814.49 3845.53 77.56 o 5 -6 1 418.36 387.43 31.10 o 6 -6 1 720.11 689.92 39.77 o 8 -6 1 405.47 511.34 46.15 o -8 -5 1 969.80 1000.56 56.22 o -7 -5 1 1240.34 1183.12 52.08 o -6 -5 1 1232.57 1337.28 48.15 o -5 -5 1 1278.52 1046.89 42.60 o -4 -5 1 7137.22 6896.51 114.81 o -3 -5 1 1005.21 1072.61 32.34 o -2 -5 1 2255.51 2602.90 53.74 o -1 -5 1 4433.77 4377.10 82.75 o 0 -5 1 17990.31 18524.46 125.44 o 1 -5 1 709.63 686.47 22.42 o 2 -5 1 7860.72 7880.55 93.50 o 3 -5 1 4153.87 3981.43 74.77 o 4 -5 1 6419.36 6209.30 103.75 o 5 -5 1 485.82 464.81 31.22 o 6 -5 1 1399.47 1398.14 46.77 o 8 -5 1 508.62 552.32 46.41 o -8 -4 1 862.23 873.67 52.54 o -7 -4 1 56.12 38.70 27.03 o -6 -4 1 1422.35 1325.27 47.93 o -5 -4 1 1364.15 1334.88 43.29 o -4 -4 1 10462.33 10675.23 129.23 o -3 -4 1 64.17 61.89 16.05 o -2 -4 1 8338.92 8500.04 91.04 o -1 -4 1 2634.71 2718.35 54.92 o 0 -4 1 28089.72 30043.91 136.93 o 1 -4 1 3258.16 3398.07 53.72 o 2 -4 1 12906.04 14087.90 109.39 o 3 -4 1 238.96 196.61 17.54 o 4 -4 1 3726.47 3359.80 68.68 o 5 -4 1 265.12 183.90 26.78 o 6 -4 1 2837.09 2780.48 62.48 o 7 -4 1 85.93 97.51 27.30 o 8 -4 1 288.59 284.01 39.94 o -9 -3 1 291.69 282.90 42.08 o -8 -3 1 1008.81 1094.28 54.44 o -7 -3 1 85.54 50.08 25.62 o -6 -3 1 3419.13 3471.37 65.94 o -5 -3 1 1169.17 1142.71 37.83 o -4 -3 1 5408.03 5553.25 93.21 o -3 -3 1 1760.96 1700.97 32.58 o -2 -3 1 18109.45 18158.93 115.32 o -1 -3 1 29.53 74.37 16.46 o 0 -3 1 13138.86 13576.92 84.38 o 1 -3 1 22487.81 22696.37 109.09 o 2 -3 1 26868.62 26065.90 138.17 o 3 -3 1 602.97 593.28 20.84 o 4 -3 1 2753.25 2780.48 52.07 o 5 -3 1 147.49 145.92 23.06 o 6 -3 1 3650.20 3664.02 71.73 o 8 -3 1 777.04 844.73 49.75 o 9 -3 1 19.39 104.12 34.93 o -9 -2 1 126.77 96.21 36.16 o -8 -2 1 785.02 764.46 49.14 o -7 -2 1 33.00 83.13 25.21 o -6 -2 1 4361.06 4307.70 82.09 o -5 -2 1 111.21 92.38 20.88 o -4 -2 1 5886.84 5701.40 89.47 o -3 -2 1 659.34 667.63 20.41 o -2 -2 1 23871.76 25138.99 125.25 o -1 -2 1 620.92 607.80 16.23 o 0 -2 1 11986.44 14568.55 71.51 o 1 -2 1 746.15 604.55 16.19 o 2 -2 1 15252.81 14544.73 103.21 o 3 -2 1 883.78 920.99 23.97 o 4 -2 1 9599.27 9479.62 115.37 o 5 -2 1 190.99 218.42 24.32 o 6 -2 1 1481.83 1498.34 48.42 o 7 -2 1 92.58 121.59 27.58 o 8 -2 1 1094.55 1162.82 53.88 o 9 -2 1 46.70 51.02 32.44 o -9 -1 1 25.83 4.86 32.78 o -8 -1 1 962.11 903.10 49.46 o -7 -1 1 198.08 169.04 29.96 o -6 -1 1 5315.86 5163.00 99.33 o -5 -1 1 12.96 29.85 16.91 o -4 -1 1 6384.47 6054.66 87.08 o -3 -1 1 100.83 215.51 15.46 o -2 -1 1 24194.90 25474.11 126.08 o -1 -1 1 6563.90 6339.67 47.17 o 0 -1 1 27257.75 24485.73 82.41 o 1 -1 1 4378.13 4828.04 45.74 o 2 -1 1 8310.44 8409.24 72.44 o 3 -1 1 317.43 378.42 17.93 o 4 -1 1 12884.87 12910.30 134.64 o 5 -1 1 472.25 586.88 30.30 o 6 -1 1 2916.52 2745.88 62.09 o 7 -1 1 88.11 61.37 27.85 o 8 -1 1 820.15 961.38 51.03 o -9 0 1 11.42 29.14 28.43 o -8 0 1 882.74 915.01 49.78 o -7 0 1 56.33 82.53 26.31 o -6 0 1 3579.68 3459.74 69.70 o -5 0 1 0.14 4.30 25.74 o -4 0 1 11493.04 11429.49 119.64 o -3 0 1 0.74 18.03 11.46 o -2 0 1 3922.82 4579.74 53.46 o -1 0 1 309.57 180.35 10.61 o 0 0 1 24324.55 21725.15 87.33 o 1 0 1 152.84 319.44 12.94 o 2 0 1 9432.36 10138.03 79.54 o 3 0 1 432.57 493.63 19.01 o 4 0 1 8650.41 8379.09 108.47 o 6 0 1 3389.85 3521.97 66.42 o 7 0 1 588.80 535.43 39.61 o 8 0 1 844.93 913.02 53.71 o 9 0 1 2.59 24.05 37.77 o -9 1 1 3.75 17.75 24.96 o -8 1 1 1616.17 1639.10 61.30 o -6 1 1 1821.97 1786.18 50.08 o -4 1 1 18603.22 18605.19 152.65 o -3 1 1 432.45 530.87 18.20 o -2 1 1 6634.74 5701.40 59.65 o -1 1 1 2720.66 3329.34 37.98 o 0 1 1 24298.49 24444.54 102.92 o 1 1 1 797.06 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