# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_NAD _shelx_title ' SK1488 ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 162.25 _exptl_crystal_F_000 416.00 _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 2 0 0 2.87 3.19 3.07 o 4 0 0 245.33 279.20 3.91 o 6 0 0 371.37 390.93 5.44 o 8 0 0 0.09 1.36 3.13 o 1 1 0 0.55 2.16 2.14 o 2 1 0 5.74 11.95 2.57 o 3 1 0 13.99 16.74 1.78 o 4 1 0 67.94 59.37 4.80 o 5 1 0 13.23 18.19 3.21 o 6 1 0 126.77 151.44 3.90 o 7 1 0 18.62 23.94 3.84 o 8 1 0 3.56 5.78 3.19 o 9 1 0 17.00 19.89 3.68 o 0 2 0 1714.67 1899.62 5.50 o 1 2 0 349.24 418.25 3.62 o 2 2 0 140.12 120.59 2.34 o 3 2 0 4400.66 4192.25 11.93 o 4 2 0 4723.50 4940.17 14.40 o 5 2 0 689.63 688.37 6.55 o 6 2 0 326.41 353.38 5.27 o 7 2 0 228.69 228.53 5.34 o 8 2 0 1.15 0.22 3.29 o 9 2 0 49.37 49.16 4.19 o 1 3 0 788.21 769.08 4.48 o 2 3 0 661.33 657.96 4.67 o 3 3 0 656.09 643.38 6.86 o 4 3 0 417.74 409.79 5.05 o 5 3 0 0.47 0.00 3.66 o 6 3 0 196.31 215.75 4.50 o 7 3 0 0.31 2.02 3.47 o 8 3 0 133.84 133.95 4.87 o 0 4 0 393.09 445.75 3.95 o 1 4 0 1436.59 1459.56 6.78 o 2 4 0 522.73 490.32 6.33 o 3 4 0 1783.60 1933.29 9.17 o 4 4 0 210.14 214.59 4.34 o 5 4 0 0.04 13.07 2.48 o 6 4 0 27.49 28.57 3.05 o 7 4 0 404.14 421.95 6.62 o 8 4 0 1058.94 1037.43 10.72 o 1 5 0 987.69 1122.72 7.68 o 2 5 0 28.26 34.36 2.68 o 3 5 0 104.24 98.41 3.09 o 4 5 0 2.64 2.20 3.54 o 5 5 0 269.19 289.95 4.86 o 6 5 0 493.76 525.19 14.05 o 7 5 0 1.75 3.32 5.02 o 8 5 0 56.28 54.85 4.81 o 0 6 0 66.01 65.02 2.18 o 1 6 0 3337.34 3358.70 12.13 o 2 6 0 888.15 879.33 6.94 o 3 6 0 307.09 305.46 4.63 o 4 6 0 976.72 1015.93 8.12 o 5 6 0 362.59 417.38 5.94 o 6 6 0 132.87 152.26 4.93 o 7 6 0 691.65 645.40 8.32 o 8 6 0 192.77 182.62 5.75 o 1 7 0 20.30 13.57 6.39 o 2 7 0 45.31 51.59 2.87 o 3 7 0 379.13 403.05 5.53 o 4 7 0 1794.17 1897.29 12.48 o 5 7 0 61.01 65.68 3.79 o 6 7 0 5.40 6.02 3.26 o 7 7 0 173.87 165.62 5.35 o 0 8 0 59.12 65.18 3.06 o 1 8 0 66.63 71.05 3.15 o 2 8 0 169.25 164.32 9.65 o 3 8 0 211.57 229.00 6.05 o 4 8 0 2.63 6.39 10.37 o 5 8 0 391.27 375.68 7.45 o 6 8 0 42.89 46.01 3.91 o 7 8 0 20.98 15.79 3.88 o 1 9 0 20.74 22.37 3.73 o 2 9 0 1166.51 1231.50 10.77 o 3 9 0 303.38 328.37 6.87 o 4 9 0 6.83 0.00 8.73 o 5 9 0 243.16 226.25 6.72 o 6 9 0 9.90 12.48 3.67 o 0 10 0 136.74 140.34 4.43 o 1 10 0 101.56 97.21 6.55 o 2 10 0 2.50 3.99 5.92 o 3 10 0 33.46 32.55 6.46 o 4 10 0 26.79 25.28 4.36 o 5 10 0 147.49 135.57 5.74 o 1 11 0 1368.41 1387.89 15.70 o 2 11 0 9.58 11.54 3.44 o 3 11 0 81.44 71.88 4.58 o 4 11 0 174.88 163.62 5.38 o 0 12 0 0.77 0.00 3.59 o 1 12 0 130.37 119.17 5.50 o 2 12 0 2.45 5.65 3.63 o -9 0 1 1.67 3.59 3.48 o -7 0 1 0.50 1.88 3.27 o -5 0 1 151.54 146.59 3.77 o -3 0 1 93.49 91.40 1.49 o -1 0 1 326.15 317.31 4.73 o 1 0 1 708.58 654.80 3.87 o 3 0 1 381.58 337.77 5.35 o 5 0 1 564.49 602.95 6.25 o 7 0 1 8.14 11.25 3.08 o -9 1 1 0.55 1.80 3.50 o -8 1 1 14.67 18.50 4.71 o -7 1 1 2357.01 2365.29 16.22 o -6 1 1 1273.56 1205.42 8.85 o -5 1 1 326.36 335.63 5.71 o -4 1 1 4705.39 4385.11 13.58 o -3 1 1 1089.92 1090.31 6.02 o -2 1 1 3250.93 3190.05 9.22 o -1 1 1 981.14 988.70 5.42 o 0 1 1 1.59 3.80 2.26 o 1 1 1 227.00 220.75 4.25 o 2 1 1 3890.94 3921.24 10.56 o 3 1 1 89.64 96.11 5.96 o 4 1 1 2958.04 2909.75 11.57 o 5 1 1 750.40 854.43 7.14 o 6 1 1 886.27 871.73 7.98 o 7 1 1 603.22 639.83 9.46 o 8 1 1 27.17 21.90 3.52 o -9 2 1 1.55 2.60 4.24 o -8 2 1 76.57 69.61 4.03 o -7 2 1 2.14 3.27 2.97 o -6 2 1 338.63 365.51 5.36 o -5 2 1 6.35 5.64 3.09 o -4 2 1 1107.11 1100.47 7.08 o -3 2 1 441.88 416.87 4.67 o -2 2 1 1019.48 974.89 5.21 o -1 2 1 72.32 62.10 3.31 o 0 2 1 279.22 214.11 3.12 o 1 2 1 58.61 60.30 3.19 o 2 2 1 2513.79 2440.98 9.06 o 3 2 1 0.40 9.54 4.20 o 4 2 1 297.30 269.66 5.20 o 5 2 1 519.98 553.21 5.99 o 6 2 1 665.71 688.05 7.23 o 7 2 1 328.36 336.24 6.00 o 8 2 1 246.87 246.52 5.87 o -9 3 1 240.23 215.05 7.62 o -8 3 1 80.39 67.21 4.30 o -7 3 1 61.82 66.78 3.73 o -6 3 1 169.97 177.20 4.22 o -5 3 1 21.07 17.06 2.53 o -4 3 1 1723.94 1635.73 9.91 o -3 3 1 5781.62 5651.64 15.87 o -2 3 1 2486.28 2362.15 8.65 o -1 3 1 4183.69 3755.71 10.02 o 0 3 1 7.45 1.41 2.51 o 1 3 1 4919.53 4433.24 11.26 o 2 3 1 1874.41 1682.23 7.93 o 3 3 1 1339.12 1296.42 8.25 o 4 3 1 185.68 174.70 4.60 o 5 3 1 613.59 614.51 6.44 o 6 3 1 98.63 100.42 3.95 o 7 3 1 197.77 222.88 5.27 o 8 3 1 4.26 3.80 3.55 o -8 4 1 322.68 315.86 7.20 o -7 4 1 102.25 104.35 4.14 o -6 4 1 2.96 5.60 2.80 o -5 4 1 129.91 141.83 3.65 o -4 4 1 8.74 8.14 3.98 o -3 4 1 20.74 8.45 4.66 o -2 4 1 76.05 85.14 5.65 o -1 4 1 93.17 97.65 3.23 o 0 4 1 0.79 8.38 1.85 o 1 4 1 1548.02 1406.24 7.04 o 2 4 1 299.72 261.26 5.37 o 3 4 1 1932.68 1915.57 9.82 o 4 4 1 37.53 38.78 2.65 o 5 4 1 152.03 163.97 4.06 o 6 4 1 45.69 45.17 3.49 o 7 4 1 358.45 362.27 6.92 o 8 4 1 41.04 36.27 3.94 o -8 5 1 50.29 42.21 4.12 o -7 5 1 154.33 138.07 4.70 o -6 5 1 825.08 826.65 8.67 o -5 5 1 190.34 194.34 4.34 o -4 5 1 44.43 41.91 2.72 o -3 5 1 83.22 83.98 3.00 o -2 5 1 122.89 125.11 3.31 o -1 5 1 845.68 911.27 6.44 o 0 5 1 2325.32 2187.98 10.26 o 1 5 1 4225.72 4222.21 13.64 o 2 5 1 2464.11 2330.52 10.34 o 3 5 1 292.31 280.48 4.35 o 4 5 1 110.64 114.41 3.50 o 5 5 1 2.31 6.46 2.70 o 6 5 1 387.25 402.64 6.36 o 7 5 1 16.62 20.87 3.91 o 8 5 1 56.16 51.40 4.32 o -8 6 1 185.54 172.17 5.59 o -7 6 1 343.20 331.30 7.37 o -6 6 1 130.32 140.83 4.50 o -5 6 1 179.09 192.88 5.34 o -4 6 1 454.19 514.94 6.01 o -3 6 1 1171.52 1261.78 8.50 o -2 6 1 646.88 606.09 5.76 o -1 6 1 2290.61 2210.92 11.78 o 0 6 1 484.70 480.24 9.45 o 1 6 1 805.27 766.88 6.48 o 2 6 1 719.21 751.66 9.41 o 3 6 1 0.14 1.11 2.60 o 4 6 1 599.32 660.95 6.95 o 5 6 1 206.71 214.46 4.87 o 6 6 1 2.43 5.08 3.64 o 7 6 1 287.41 272.13 6.17 o -7 7 1 62.36 63.14 4.50 o -6 7 1 3.83 5.36 3.20 o -5 7 1 23.29 19.20 4.46 o -4 7 1 209.00 215.00 4.64 o -3 7 1 484.45 485.02 5.95 o -2 7 1 652.58 702.91 6.75 o -1 7 1 19.80 17.21 6.29 o 0 7 1 77.85 14.29 57.03 o 1 7 1 399.75 399.59 5.61 o 2 7 1 12.13 10.08 2.55 o 3 7 1 223.26 233.44 4.60 o 4 7 1 825.60 819.85 8.48 o 5 7 1 320.22 313.49 5.79 o 6 7 1 6.61 7.40 3.46 o 7 7 1 191.56 175.26 5.50 o -7 8 1 77.99 66.36 4.57 o -6 8 1 501.61 466.23 9.65 o -5 8 1 416.71 432.37 8.75 o -4 8 1 137.37 154.97 5.17 o -3 8 1 0.44 5.46 2.73 o -2 8 1 296.38 314.99 5.25 o -1 8 1 9.29 9.62 2.64 o 0 8 1 26.37 27.22 8.56 o 1 8 1 2.80 2.03 3.29 o 2 8 1 438.65 474.87 6.11 o 3 8 1 15.92 18.39 4.50 o 4 8 1 45.25 46.11 3.95 o 5 8 1 43.92 47.64 4.16 o 6 8 1 517.23 487.56 7.69 o -6 9 1 98.18 107.07 6.02 o -5 9 1 17.33 16.76 3.44 o -4 9 1 32.48 29.66 3.59 o -3 9 1 1.62 2.99 4.59 o -2 9 1 958.07 1036.31 9.71 o -1 9 1 211.48 215.07 4.87 o 0 9 1 44.86 5.12 66.36 o 1 9 1 543.94 552.67 6.96 o 2 9 1 134.64 134.61 8.13 o 3 9 1 16.08 14.68 4.22 o 4 9 1 26.12 24.84 4.45 o 5 9 1 26.04 22.59 3.92 o -5 10 1 201.65 188.42 7.41 o -4 10 1 1.60 2.57 4.17 o -3 10 1 89.68 80.82 4.11 o -2 10 1 106.37 107.56 7.16 o -1 10 1 22.00 15.98 3.59 o 0 10 1 2143.41 2354.67 15.42 o 1 10 1 188.97 191.22 5.17 o 2 10 1 63.41 69.09 3.93 o 3 10 1 2.78 2.09 3.69 o 4 10 1 8.37 4.81 3.40 o 5 10 1 168.33 158.15 5.42 o -4 11 1 7.68 3.12 4.70 o -3 11 1 135.36 130.66 4.99 o -2 11 1 55.05 51.29 4.05 o -1 11 1 197.96 196.64 7.21 o 0 11 1 159.22 30.64 112.75 o 1 11 1 544.94 563.31 8.26 o 2 11 1 23.92 23.46 3.77 o 3 11 1 67.44 61.46 4.35 o -2 12 1 193.70 196.99 5.76 o -1 12 1 398.99 396.55 14.48 o 0 12 1 28.64 24.09 9.10 o 1 12 1 309.96 301.51 8.84 o -8 0 2 1.14 7.83 3.21 o -6 0 2 0.15 0.96 2.67 o -4 0 2 20.71 25.78 4.80 o -2 0 2 1168.52 1258.02 6.65 o 0 0 2 26323.68 29021.28 31.72 o 2 0 2 11416.08 12401.75 22.67 o 4 0 2 163.20 162.34 3.71 o 6 0 2 476.48 506.52 7.25 o 8 0 2 64.27 64.80 4.22 o -9 1 2 49.40 47.43 4.15 o -8 1 2 46.96 42.21 3.74 o -7 1 2 16.26 15.92 3.15 o -6 1 2 151.12 163.04 4.11 o -5 1 2 492.46 486.95 5.62 o -4 1 2 107.02 114.14 4.49 o -3 1 2 472.29 451.67 7.84 o -2 1 2 2284.74 2058.05 8.78 o -1 1 2 8596.76 9023.54 18.79 o 0 1 2 587.86 490.23 4.38 o 1 1 2 7928.51 7631.68 18.60 o 2 1 2 29.47 27.33 9.69 o 3 1 2 497.63 498.47 6.27 o 4 1 2 13.78 15.24 2.53 o 5 1 2 669.37 706.12 7.18 o 6 1 2 138.50 147.19 5.61 o 7 1 2 19.97 21.95 3.45 o 8 1 2 1.50 0.00 3.50 o -9 2 2 46.97 36.20 4.03 o -8 2 2 2.77 6.62 3.43 o -7 2 2 70.10 65.77 3.79 o -6 2 2 154.73 178.79 4.37 o -5 2 2 450.40 443.05 5.47 o -4 2 2 504.71 495.62 5.55 o -3 2 2 770.76 724.41 7.98 o -2 2 2 5167.46 4988.78 13.78 o -1 2 2 2908.12 2693.67 9.52 o 0 2 2 661.10 603.56 6.14 o 1 2 2 839.91 735.34 11.01 o 2 2 2 203.02 213.26 10.54 o 3 2 2 1447.63 1362.65 8.08 o 4 2 2 958.55 1049.77 7.92 o 5 2 2 102.21 101.78 3.72 o 6 2 2 33.60 35.74 3.54 o 7 2 2 51.17 43.78 4.43 o 8 2 2 0.30 0.00 3.50 o -8 3 2 61.95 58.52 5.24 o -7 3 2 243.40 223.69 5.59 o -6 3 2 145.77 146.00 4.20 o -5 3 2 1.18 3.48 2.51 o -4 3 2 56.32 49.27 3.35 o -3 3 2 85.91 74.74 5.39 o -2 3 2 147.69 147.43 6.50 o -1 3 2 3.37 17.18 6.03 o 0 3 2 1505.50 1357.89 8.84 o 1 3 2 506.72 415.62 10.70 o 2 3 2 0.59 1.62 4.72 o 3 3 2 21.32 19.27 2.67 o 4 3 2 65.97 68.92 3.10 o 5 3 2 293.41 307.74 5.28 o 6 3 2 235.27 240.70 5.32 o 7 3 2 340.68 330.35 6.42 o 8 3 2 92.70 91.31 4.76 o -8 4 2 90.87 95.93 6.41 o -7 4 2 1176.70 1204.39 13.54 o -6 4 2 492.97 488.70 6.66 o -5 4 2 334.26 350.56 5.35 o -4 4 2 4.45 5.78 2.38 o -3 4 2 788.83 790.72 7.31 o -2 4 2 140.43 145.09 3.25 o -1 4 2 0.00 6.87 5.20 o 0 4 2 799.09 710.72 7.63 o 1 4 2 11.86 15.57 2.89 o 2 4 2 132.75 123.61 3.23 o 3 4 2 1.18 0.52 2.28 o 4 4 2 0.00 3.89 2.55 o 5 4 2 595.68 643.98 7.25 o 6 4 2 10.17 11.49 3.29 o 7 4 2 37.53 40.78 3.94 o -5 5 2 15.58 15.42 2.90 o -4 5 2 535.20 509.93 6.10 o -3 5 2 179.34 183.72 3.87 o -2 5 2 1456.13 1447.33 8.72 o -1 5 2 1005.89 926.32 7.92 o 0 5 2 1275.30 1185.29 8.60 o 1 5 2 189.18 188.91 3.93 o 2 5 2 1770.78 1737.73 9.77 o 3 5 2 332.54 351.85 5.07 o 4 5 2 28.93 25.86 3.04 o 5 5 2 1.70 0.00 3.63 o 6 5 2 206.12 219.64 5.39 o 7 5 2 22.45 26.90 4.04 o -4 6 2 791.50 862.39 7.94 o -3 6 2 56.22 63.26 4.96 o -2 6 2 1308.63 1384.84 9.10 o -1 6 2 364.43 343.51 4.81 o 0 6 2 105.18 115.08 4.07 o 1 6 2 20.77 23.21 2.90 o 2 6 2 171.42 181.95 4.06 o 3 6 2 40.47 42.45 3.15 o 4 6 2 296.03 282.74 5.33 o -3 7 2 207.37 224.70 4.75 o -2 7 2 18.60 20.73 2.86 o -1 7 2 15.39 11.13 2.98 o 0 7 2 584.65 607.72 6.53 o 1 7 2 39.52 43.54 3.08 o 2 7 2 364.11 344.29 5.40 o 3 7 2 277.77 280.03 5.30 o -2 8 2 307.35 316.36 5.54 o -1 8 2 563.93 568.37 6.81 o 0 8 2 24.69 15.46 4.92 o 1 8 2 161.29 163.71 4.32 o -5 0 3 15.21 15.98 2.93 o -3 0 3 5.55 7.89 3.16 o -1 0 3 855.23 879.82 27.01 o 1 0 3 2481.82 2350.79 11.65 o 3 0 3 113.80 122.78 3.68 o -5 1 3 1354.10 1362.49 9.60 o -4 1 3 1288.14 1309.02 8.85 o -3 1 3 2314.50 2345.59 11.12 o -2 1 3 1271.60 1282.82 8.21 o -1 1 3 381.17 394.93 6.20 o 0 1 3 12.17 15.34 3.52 o 1 1 3 17.72 18.41 4.41 o 2 1 3 1324.21 1389.72 8.73 o 3 1 3 324.52 328.76 4.99 o 4 1 3 470.83 478.11 6.25 o -5 2 3 2.13 3.34 2.89 o -4 2 3 274.42 302.04 4.78 o -3 2 3 17.57 18.08 2.63 o -2 2 3 735.43 748.15 6.54 o -1 2 3 285.52 281.11 4.96 o 0 2 3 0.08 2.75 5.23 o 1 2 3 132.17 123.84 3.29 o 2 2 3 1158.30 1242.68 8.44 o 3 2 3 97.80 99.43 3.52 o 4 2 3 52.72 25.31 15.80 o -5 3 3 219.84 240.87 4.92 o -4 3 3 20.39 22.00 2.87 o -3 3 3 126.98 134.21 3.61 o -2 3 3 32.35 32.52 2.66 o -1 3 3 22.52 30.23 2.54 o 0 3 3 10.40 7.92 2.38 o 1 3 3 721.36 640.89 6.32 o 2 3 3 51.04 54.70 2.99 o 3 3 3 231.13 230.92 4.74 o 4 3 3 452.00 452.05 6.30 o -5 4 3 620.54 611.09 7.96 o -4 4 3 43.32 44.19 3.52 o -3 4 3 800.42 810.48 7.25 o -2 4 3 522.62 527.86 5.85 o -1 4 3 122.07 122.96 3.51 o 0 4 3 604.72 586.21 6.29 o 1 4 3 16.05 18.66 2.67 o 2 4 3 51.55 57.50 3.15 o 3 4 3 8.13 11.11 2.96 o -4 5 3 312.51 319.34 5.38 o -3 5 3 176.45 182.15 4.35 o -2 5 3 274.13 275.56 4.74 o -1 5 3 0.80 6.60 2.57 o 0 5 3 1235.27 1166.74 8.53 o 1 5 3 853.19 813.84 7.42 o 2 5 3 725.10 713.15 7.36 o 3 5 3 790.30 809.23 7.99 o -3 6 3 193.65 216.43 5.04 o -2 6 3 294.36 297.00 5.46 o -1 6 3 281.99 258.49 4.93 o 0 6 3 16.87 14.01 3.26 o 1 6 3 907.36 790.98 7.90 o 2 6 3 421.87 402.10 6.77 o -1 7 3 50.47 48.47 4.01 o 0 7 3 29.13 31.85 3.22 o -4 0 4 28.60 33.96 3.30 o -2 0 4 2802.03 2663.75 15.08 o 0 0 4 0.12 2.12 4.66 o 2 0 4 6019.25 6076.82 20.44 o -4 1 4 0.17 1.97 3.44 o -3 1 4 331.90 364.50 5.95 o -2 1 4 398.19 426.66 5.79 o -1 1 4 322.79 292.95 6.67 o 0 1 4 541.93 518.89 6.16 o 1 1 4 315.44 294.35 5.97 o 2 1 4 226.61 230.91 5.05 o -4 2 4 0.01 2.35 3.78 o -3 2 4 75.88 86.03 3.85 o -2 2 4 2052.16 2051.58 11.56 o -1 2 4 779.00 797.93 7.49 o 0 2 4 46.65 45.73 4.92 o 1 2 4 68.39 78.59 4.42 o 2 2 4 36.11 32.94 4.35 o -3 3 4 26.35 27.09 3.30 o -2 3 4 553.19 568.51 6.81 o -1 3 4 46.14 26.10 7.16 o 0 3 4 694.27 770.82 9.38 o 1 3 4 59.47 61.34 3.94 o 2 3 4 196.00 183.42 4.71 o -2 4 4 82.96 87.44 4.76 o -1 4 4 838.39 817.87 8.03 o 0 4 4 96.29 107.78 4.20 o 1 4 4 198.20 179.16 4.59 o