data_I # 07ISIS052 in P2(1)/c _audit_creation_date 07-11-09 _audit_creation_method CRYSTALS _cell_length_a 5.8726(17) _cell_angle_alpha 90 _cell_length_b 14.418(3) _cell_angle_beta 95.13(2) _cell_length_c 18.182(4) _cell_angle_gamma 90 # NOTE Fc on scale of Fo, 3.40561 # Status flags: # o - used in refinement # < - excluded by I/sigmaI cutoff # x - excluded for another reason loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 1 0 0 119530.11 118584.53 927.40 o 2 0 0 16727.27 18215.55 328.16 o 3 0 0 1814.35 1889.84 162.10 o 4 0 0 863.22 1078.25 137.63 o 5 0 0 409.24 296.66 127.72 o 6 0 0 167.06 27.94 109.29 o 7 0 0 -146.29 22.27 144.72 o 1 1 0 3706.81 3558.03 64.96 o 2 1 0 3636.38 3895.76 89.90 o 3 1 0 336.46 525.11 53.66 o 4 1 0 2505.07 2669.43 88.90 o 5 1 0 1397.00 1223.28 143.05 o 6 1 0 2715.20 2439.22 259.31 o 7 1 0 -92.94 57.71 173.45 o 0 2 0 48622.70 45955.08 1050.13 o 1 2 0 111189.50 110948.91 875.20 o 2 2 0 419.74 442.84 37.92 o 3 2 0 3279.77 1491.91 100.12 o 4 2 0 56.14 0.86 134.84 o 5 2 0 3196.24 2397.05 154.71 o 6 2 0 115.53 94.25 77.44 o 1 3 0 1389.33 1245.40 38.29 o 2 3 0 2262.43 2482.59 47.62 o 3 3 0 808.93 629.53 42.27 o 4 3 0 1106.52 1100.72 63.84 o 5 3 0 5596.08 5213.43 454.27 o 6 3 0 -90.91 64.41 162.04 o 0 4 0 631.13 566.55 59.91 o 1 4 0 25741.82 22655.62 304.08 o 2 4 0 5509.42 5292.93 79.95 o 3 4 0 249.55 290.97 37.80 o 4 4 0 3001.90 3829.14 103.95 o 5 4 0 525.75 294.62 66.03 o 6 4 0 113.91 58.11 430.40 o 1 5 0 4557.68 5246.19 94.41 o 2 5 0 1960.51 1859.33 72.36 o 3 5 0 2795.70 3158.78 68.48 o 4 5 0 423.76 556.15 52.31 o 5 5 0 214.64 0.06 70.74 o 6 5 0 141.41 53.06 101.94 o 0 6 0 17520.22 16021.44 688.08 o 1 6 0 3296.13 3028.59 75.83 o 2 6 0 9481.48 9853.65 135.37 o 3 6 0 435.78 502.96 40.62 o 4 6 0 48.67 25.43 230.94 o 5 6 0 91.49 68.86 350.38 o 6 6 0 232.86 1.35 121.66 o 1 7 0 37231.08 36226.72 641.86 o 2 7 0 970.38 828.43 51.11 o 3 7 0 650.19 653.76 52.35 o 4 7 0 1181.02 1359.79 61.81 o 5 7 0 306.32 221.74 105.36 o 6 7 0 319.54 247.90 86.75 o 0 8 0 5741.89 5705.00 300.70 o 1 8 0 1246.50 1520.02 61.98 o 2 8 0 2656.43 2243.57 72.30 o 3 8 0 1012.18 1065.01 58.80 o 4 8 0 635.97 408.83 64.50 o 5 8 0 133.64 69.10 110.03 o 6 8 0 108.39 0.36 82.82 o 1 9 0 102.42 26.36 49.70 o 2 9 0 13980.31 13982.05 505.31 o 3 9 0 2447.11 3016.57 95.99 o 4 9 0 3971.95 4381.33 146.35 o 5 9 0 -77.65 0.38 155.82 o 0 10 0 106.13 16.07 239.29 o 1 10 0 1230.05 1126.81 65.56 o 2 10 0 1290.34 1560.43 84.11 o 3 10 0 1642.31 1502.91 148.53 o 4 10 0 510.94 719.26 75.42 o 5 10 0 343.42 186.34 94.88 o 1 11 0 5188.50 5546.27 114.71 o 2 11 0 4233.33 4616.26 217.35 o 3 11 0 5003.43 5731.33 161.60 o 4 11 0 245.25 200.08 88.55 o 5 11 0 469.60 552.53 96.90 o 0 12 0 118.54 190.11 1203.09 o 1 12 0 546.66 420.81 70.10 o 2 12 0 6835.05 6980.93 267.56 o 3 12 0 4532.61 5053.00 217.82 o 4 12 0 71.08 38.89 88.15 o 5 12 0 166.52 6.74 174.09 o 1 13 0 288.87 74.95 56.11 o 2 13 0 1341.19 1315.23 108.63 o 3 13 0 1476.20 1945.84 160.70 o 4 13 0 127.22 35.10 98.11 o 0 14 0 1432.03 1515.30 105.88 o 1 14 0 1059.98 975.30 71.09 o 2 14 0 1680.05 1774.83 107.32 o 3 14 0 1225.56 1235.01 100.76 o 4 14 0 455.86 303.33 127.02 o 1 15 0 106.05 54.43 107.74 o 2 15 0 818.58 714.53 104.30 o 3 15 0 328.33 419.20 121.28 o 0 16 0 468.05 520.75 94.68 o 1 16 0 -13.01 71.66 139.10 o 2 16 0 -20.68 0.93 186.87 o 1 17 0 730.55 600.50 90.32 o -7 1 1 426.41 272.79 119.26 o -6 1 1 334.65 228.21 154.49 o -5 1 1 1263.17 559.28 141.64 o -4 1 1 336.84 357.24 75.88 o -3 1 1 700.88 633.53 69.79 o -2 1 1 6670.69 7127.73 213.78 o -1 1 1 28920.29 28456.97 287.71 o 1 1 1 746.96 389.15 33.92 o 2 1 1 27.10 62.84 24.69 o 3 1 1 5363.91 5258.96 110.55 o 4 1 1 973.79 1001.43 84.70 o 5 1 1 1751.56 1990.71 136.42 o 6 1 1 494.30 626.08 95.52 o -6 2 1 689.44 529.18 105.19 o -5 2 1 1848.48 1114.48 330.75 o -4 2 1 4045.42 4338.96 131.12 o -3 2 1 4956.14 5038.49 97.90 o -2 2 1 5768.08 5319.75 89.14 o -1 2 1 19624.23 18933.79 208.35 o 0 2 1 113.76 96.41 32.27 o 1 2 1 16358.10 17008.39 138.30 o 2 2 1 94.41 21.83 28.36 o 3 2 1 3032.80 2706.74 135.24 o 4 2 1 215.12 55.17 50.37 o 5 2 1 339.65 573.87 80.44 o 6 2 1 623.34 546.73 80.54 o -6 3 1 397.04 62.07 86.66 o -5 3 1 789.78 780.45 89.39 o -4 3 1 1874.00 2067.77 93.81 o -3 3 1 14940.73 15551.57 208.26 o -2 3 1 469.55 346.77 36.06 o -1 3 1 10252.70 9771.33 115.95 o 0 3 1 1025.16 968.33 49.77 o 1 3 1 315728.91 318045.41 2751.70 o 2 3 1 1326.20 1362.40 34.81 o 3 3 1 8303.55 8230.58 262.88 o 4 3 1 388.88 414.60 49.38 o 5 3 1 314.15 49.59 142.04 o 6 3 1 498.32 323.46 126.55 o -6 4 1 75.69 82.44 50.47 o -5 4 1 5683.09 6686.10 326.48 o -4 4 1 481.96 776.01 49.20 o -3 4 1 1666.40 1655.93 68.60 o -2 4 1 1975.27 1619.83 104.09 o -1 4 1 2204.63 1970.75 53.58 o 0 4 1 26416.80 26607.88 378.30 o 1 4 1 21344.85 21429.78 240.54 o 2 4 1 151.29 115.87 33.72 o 3 4 1 8746.07 9602.17 158.45 o 4 4 1 181.58 155.24 849.14 o 5 4 1 605.17 377.89 74.18 o 6 4 1 472.23 481.11 115.08 o -6 5 1 296.06 26.40 100.21 o -5 5 1 1191.82 1167.41 85.63 o -4 5 1 1081.99 1213.29 101.17 o -3 5 1 1602.68 1852.63 51.77 o -2 5 1 2340.93 1769.23 64.48 o -1 5 1 1914.62 1173.32 49.61 o 0 5 1 2710.52 2368.16 68.25 o 1 5 1 13736.23 12804.21 156.03 o 2 5 1 37920.79 37427.12 574.63 o 3 5 1 45.73 21.07 40.91 o 4 5 1 165.77 119.13 51.53 o 5 5 1 522.01 437.57 100.60 o 6 5 1 109.22 15.11 55.36 o -6 6 1 199.60 327.56 91.95 o -5 6 1 252.46 92.97 70.39 o -4 6 1 2694.95 2949.17 118.14 o -3 6 1 2046.67 2566.41 90.69 o -2 6 1 2845.51 3462.28 69.87 o -1 6 1 10732.87 10854.25 183.56 o 0 6 1 41.19 2.65 65.06 o 1 6 1 3621.38 3351.45 83.51 o 2 6 1 11070.47 12041.59 143.48 o 3 6 1 3708.50 3877.30 76.70 o 4 6 1 721.80 563.53 90.69 o 5 6 1 545.13 640.15 81.16 o 6 6 1 68.58 104.19 102.03 o -6 7 1 274.23 311.58 89.27 o -5 7 1 147.69 24.38 70.20 o -4 7 1 1073.64 1295.87 59.35 o -3 7 1 501.16 727.66 53.31 o -2 7 1 1384.21 1436.47 64.46 o -1 7 1 370.83 370.63 55.41 o 0 7 1 503.84 495.90 52.47 o 1 7 1 5892.38 6441.93 123.24 o 2 7 1 458.62 292.76 38.34 o 3 7 1 2803.89 2768.87 86.41 o 4 7 1 2418.25 3199.84 87.18 o 5 7 1 432.35 316.19 96.70 o 6 7 1 248.70 252.85 132.08 o -6 8 1 246.66 21.11 77.91 o -5 8 1 204.12 0.11 91.79 o -4 8 1 3.88 3.56 93.96 o -3 8 1 7679.49 8375.81 158.47 o -2 8 1 11109.92 10766.61 208.72 o -1 8 1 1878.44 2028.97 93.08 o 0 8 1 1044.87 1165.91 56.95 o 1 8 1 6165.52 6376.79 102.92 o 2 8 1 5668.00 6461.92 97.88 o 3 8 1 171.48 96.98 57.98 o 4 8 1 2390.96 2403.07 103.25 o 5 8 1 188.80 207.37 458.19 o 6 8 1 368.29 321.65 98.84 o -6 9 1 237.38 92.46 81.64 o -5 9 1 217.82 97.76 103.30 o -4 9 1 782.68 859.54 74.00 o -3 9 1 178.59 224.69 71.81 o -2 9 1 9044.44 8999.94 205.74 o -1 9 1 417.42 564.79 54.13 o 0 9 1 913.93 902.88 54.33 o 1 9 1 1379.70 1530.23 55.28 o 2 9 1 392.73 18.24 57.31 o 3 9 1 10493.07 11530.75 230.71 o 4 9 1 2838.01 3628.31 263.44 o 5 9 1 288.96 67.90 104.83 o -5 10 1 48.88 27.26 140.50 o -4 10 1 446.36 159.41 90.48 o -3 10 1 2370.80 2229.45 83.32 o -2 10 1 3916.41 4063.14 169.68 o -1 10 1 11317.38 11361.39 237.50 o 0 10 1 257.14 281.43 46.56 o 1 10 1 1139.97 686.51 78.28 o 2 10 1 284.49 209.04 61.07 o 3 10 1 290.39 192.34 112.69 o 4 10 1 488.85 528.03 75.29 o 5 10 1 51.55 113.74 70.23 o -5 11 1 209.25 358.24 163.22 o -4 11 1 674.81 618.98 75.12 o -3 11 1 1597.48 1855.99 104.34 o -2 11 1 84.18 37.60 173.31 o -1 11 1 538.24 134.19 54.07 o 0 11 1 2936.62 3231.26 94.96 o 1 11 1 7661.75 6943.64 184.91 o 2 11 1 2477.05 2202.84 98.74 o 3 11 1 1688.29 1685.12 105.53 o 4 11 1 263.11 203.15 73.59 o 5 11 1 454.69 432.40 121.00 o -5 12 1 602.14 293.18 145.88 o -4 12 1 647.81 856.83 83.35 o -3 12 1 207.71 40.88 64.42 o -2 12 1 726.71 721.77 80.24 o -1 12 1 111.72 7.81 52.51 o 0 12 1 390.96 431.74 74.26 o 1 12 1 1263.58 1373.16 70.71 o 2 12 1 88.43 24.39 253.74 o 3 12 1 186.95 93.49 59.43 o 4 12 1 423.32 412.07 129.62 o 5 12 1 280.57 38.58 98.03 o -4 13 1 159.23 23.27 111.36 o -3 13 1 242.03 132.41 66.31 o -2 13 1 731.64 600.95 87.90 o -1 13 1 111.13 32.02 104.67 o 0 13 1 1879.14 1781.36 92.37 o 1 13 1 1645.39 1561.34 98.61 o 2 13 1 81.14 9.64 67.99 o 3 13 1 133.85 16.18 74.88 o 4 13 1 406.10 60.80 82.24 o -4 14 1 52.83 36.84 123.07 o -3 14 1 191.02 26.20 82.96 o -2 14 1 721.34 572.94 80.71 o -1 14 1 1426.56 1264.38 107.80 o 0 14 1 759.50 670.38 62.58 o 1 14 1 230.04 1.03 63.50 o 2 14 1 69.09 1.88 102.57 o 3 14 1 157.56 113.85 95.07 o 4 14 1 647.31 802.53 157.82 o -3 15 1 -14.71 4.54 168.56 o -2 15 1 1581.63 1722.36 114.20 o -1 15 1 627.54 621.53 76.05 o 0 15 1 1450.27 1507.86 83.40 o 1 15 1 545.31 281.04 67.32 o 2 15 1 52.64 57.67 191.73 o 3 15 1 52.17 63.90 181.42 o -2 16 1 41.73 19.02 61.93 o -1 16 1 210.96 31.37 80.68 o 0 16 1 161.69 114.84 91.30 o 1 16 1 18.50 20.62 73.35 o 2 16 1 537.43 650.95 154.49 o -1 17 1 913.23 891.77 95.31 o 0 17 1 684.44 643.67 117.50 o 1 17 1 189.62 19.25 96.74 o -7 0 2 209.30 338.28 251.70 o -6 0 2 1905.74 2111.68 249.30 o -5 0 2 8353.25 7609.68 605.51 o -4 0 2 1112.12 1344.07 163.60 o -3 0 2 11686.34 11502.30 310.94 o -2 0 2 59699.12 62596.98 846.25 o -1 0 2 137526.20 143932.98 1261.30 o 1 0 2 1954.21 1956.12 50.09 o 2 0 2 12287.93 11605.14 383.03 o 3 0 2 59.22 1.15 54.76 o 4 0 2 1473.01 1688.69 90.02 o 5 0 2 138.15 17.59 147.76 o 6 0 2 245.31 112.87 125.93 o -7 1 2 188.68 26.33 116.02 o -6 1 2 226.44 64.93 90.65 o -5 1 2 546.55 372.92 94.02 o -4 1 2 1503.47 1218.91 126.69 o -3 1 2 4628.54 4453.52 128.30 o -2 1 2 78.82 46.30 38.11 o -1 1 2 1048.09 837.11 47.45 o 0 1 2 8789.48 8116.27 245.47 o 1 1 2 33584.25 35964.57 325.69 o 2 1 2 4856.36 4855.58 90.04 o 3 1 2 7132.74 7615.85 281.71 o 4 1 2 410.24 590.93 50.93 o 5 1 2 153.88 14.23 68.64 o 6 1 2 88.77 0.76 206.99 o -6 2 2 2768.35 2707.21 327.08 o -5 2 2 954.06 572.69 120.78 o -4 2 2 262.05 314.29 54.51 o -3 2 2 329.75 410.61 60.37 o -2 2 2 1020.90 1153.27 51.44 o -1 2 2 4372.63 4148.80 76.86 o 0 2 2 39012.42 38740.12 398.65 o 1 2 2 12731.08 10751.05 153.50 o 2 2 2 3572.64 3635.27 57.63 o 3 2 2 477.82 216.93 66.27 o 4 2 2 3150.11 3685.70 99.81 o 5 2 2 94.54 238.79 66.24 o 6 2 2 890.91 836.82 151.31 o -6 3 2 317.19 381.92 123.15 o -5 3 2 573.79 423.50 112.79 o -4 3 2 140.92 11.16 73.11 o -3 3 2 326.32 29.23 47.98 o -2 3 2 17968.04 17450.96 245.30 o -1 3 2 58340.18 59256.62 596.97 o 0 3 2 199930.30 194887.86 2601.70 o 1 3 2 27433.84 27263.23 295.72 o 2 3 2 4673.29 3919.65 78.80 o 3 3 2 981.58 528.78 54.91 o 4 3 2 1779.29 2083.97 91.19 o 5 3 2 234.55 2.88 94.13 o 6 3 2 354.96 145.80 90.41 o -6 4 2 107.27 10.40 196.52 o -5 4 2 1180.70 1241.99 215.76 o -4 4 2 4266.27 4809.91 157.99 o -3 4 2 3616.09 3980.92 87.65 o -2 4 2 43031.76 42000.15 645.08 o -1 4 2 19670.50 19131.12 338.19 o 0 4 2 18950.60 18716.57 292.23 o 1 4 2 121657.60 119132.71 1451.70 o 2 4 2 1713.25 1034.80 42.39 o 3 4 2 3160.54 3299.40 68.36 o 4 4 2 532.73 740.45 67.22 o 5 4 2 156.92 200.51 120.12 o 6 4 2 227.89 49.68 85.05 o -6 5 2 29.80 13.27 123.10 o -5 5 2 1382.49 1475.49 108.60 o -4 5 2 198.50 44.52 45.84 o -3 5 2 1639.72 1835.75 80.88 o -2 5 2 3724.22 4121.44 92.66 o -1 5 2 24421.68 23425.21 323.62 o 0 5 2 1863.52 1670.93 81.20 o 1 5 2 8016.03 8188.52 127.89 o 2 5 2 72.07 23.56 37.24 o 3 5 2 6054.02 7379.47 108.00 o 4 5 2 1918.27 2222.09 111.16 o 5 5 2 1595.01 1652.76 140.95 o 6 5 2 659.95 496.08 126.88 o -6 6 2 71.43 0.20 118.91 o -5 6 2 116.95 115.91 124.74 o -4 6 2 208.42 134.78 45.49 o -3 6 2 362.29 500.06 52.07 o -2 6 2 10454.83 9588.75 215.37 o -1 6 2 15624.14 15887.40 281.94 o 0 6 2 8098.55 7705.87 134.83 o 1 6 2 5764.95 6303.44 88.99 o 2 6 2 38050.55 37765.42 761.52 o 3 6 2 28.84 39.97 50.07 o 4 6 2 2761.68 3128.80 111.71 o 5 6 2 2171.59 2590.45 157.41 o 6 6 2 348.55 0.64 73.55 o -6 7 2 -51.32 4.45 183.65 o -5 7 2 59.10 112.01 80.74 o -4 7 2 7350.59 8881.69 146.55 o -3 7 2 432.28 271.00 60.26 o -2 7 2 566.88 525.22 55.46 o -1 7 2 10968.01 10799.44 210.20 o 0 7 2 21475.55 20004.22 364.38 o 1 7 2 5290.06 4119.30 92.78 o 2 7 2 162.33 170.86 53.11 o 3 7 2 720.94 505.58 82.83 o 4 7 2 1188.61 1290.76 101.09 o 5 7 2 365.45 150.55 69.38 o 6 7 2 250.87 146.34 90.33 o -6 8 2 190.98 31.03 147.41 o -5 8 2 230.93 7.00 78.72 o -4 8 2 2309.75 2848.28 111.26 o -3 8 2 552.26 615.12 59.67 o -2 8 2 3971.51 4398.06 170.51 o -1 8 2 423.59 439.73 61.45 o 0 8 2 1855.32 1765.55 67.86 o 1 8 2 1409.96 1407.56 46.39 o 2 8 2 5229.29 5014.10 123.85 o 3 8 2 392.47 7.20 68.18 o 4 8 2 2062.94 2108.36 119.82 o 5 8 2 601.81 880.35 111.42 o 6 8 2 40.15 97.50 161.73 o -6 9 2 117.67 16.24 80.46 o -5 9 2 682.44 1025.88 84.52 o -4 9 2 231.63 411.70 62.46 o -3 9 2 5478.89 6000.72 144.96 o -2 9 2 4331.83 4835.99 105.87 o -1 9 2 213.61 282.73 55.25 o 0 9 2 438.34 444.01 55.24 o 1 9 2 1680.31 1981.84 62.10 o 2 9 2 149.31 104.73 61.22 o 3 9 2 428.20 209.95 92.80 o 4 9 2 262.86 78.16 335.94 o 5 9 2 350.51 55.92 86.26 o -5 10 2 93.64 40.50 90.88 o -4 10 2 191.44 89.59 84.56 o -3 10 2 27.77 9.93 43.85 o -2 10 2 575.22 577.63 54.43 o -1 10 2 715.79 767.58 63.62 o 0 10 2 288.14 286.28 48.04 o 1 10 2 90.79 71.73 33.74 o 2 10 2 413.61 391.19 60.11 o 3 10 2 30.79 117.72 82.11 o 4 10 2 1037.02 1020.63 121.86 o 5 10 2 290.49 9.19 67.74 o -5 11 2 230.00 7.79 102.19 o -4 11 2 1289.24 1339.13 131.22 o -3 11 2 3112.17 3529.24 117.17 o -2 11 2 1346.12 1153.01 88.79 o -1 11 2 1707.73 1142.26 104.69 o 0 11 2 4907.55 4786.70 129.39 o 1 11 2 27.44 0.10 45.81 o 2 11 2 40.39 13.83 83.42 o 3 11 2 81.98 96.13 100.75 o 4 11 2 169.37 90.41 101.21 o 5 11 2 383.80 167.18 94.21 o -5 12 2 856.24 590.29 138.57 o -4 12 2 1776.04 1844.28 138.35 o -3 12 2 127.89 4.76 281.11 o -2 12 2 492.86 514.96 91.62 o -1 12 2 5009.11 5003.24 122.58 o 0 12 2 269.59 207.71 58.81 o 1 12 2 238.71 174.34 55.81 o 2 12 2 959.49 1001.02 76.21 o 3 12 2 789.06 562.14 90.28 o 4 12 2 601.51 613.68 94.58 o -4 13 2 18.56 57.72 71.01 o -3 13 2 222.52 68.49 77.92 o -2 13 2 1044.78 1137.99 136.43 o -1 13 2 257.29 177.97 54.12 o 0 13 2 126.13 1.80 48.60 o 1 13 2 905.34 854.99 69.64 o 2 13 2 505.84 513.84 74.65 o 3 13 2 463.49 387.16 128.47 o 4 13 2 98.12 23.91 622.51 o -4 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