# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_pdte _shelx_title ' pdte in P-3m1, data to 80 degrees. Abs corr Picker optics' _shelx_refln_list_code 4 _shelx_F_calc_maximum 114.23 _exptl_crystal_F_000 150.00 _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 0 1 0 24.68 29.97 1.06 o -1 2 0 11404.13 11735.71 252.74 o 0 2 0 22.54 25.90 0.95 o -1 3 0 20.82 20.61 1.04 o 0 3 0 5938.86 6633.83 227.83 o -2 4 0 4672.46 5148.83 89.98 o -1 4 0 12.33 16.21 1.00 o 0 4 0 8.94 8.30 1.51 o -2 5 0 6.54 9.71 1.26 o -1 5 0 2672.68 2683.35 47.52 o 0 5 0 3.82 9.27 2.32 o -3 6 0 1995.35 2031.33 112.40 o -2 6 0 3.11 2.75 1.85 o -1 6 0 2.63 5.89 2.39 o 0 0 1 1046.88 852.37 56.84 o -1 1 1 954.70 1020.25 36.25 o 0 1 1 13047.93 14344.07 881.89 o -2 2 1 8253.05 9463.27 418.61 o -1 2 1 572.20 567.23 15.96 o 0 2 1 662.12 697.61 15.76 o -3 3 1 288.00 301.03 6.05 o -2 3 1 505.44 511.73 10.89 o -1 3 1 5994.51 6858.53 125.44 o 0 3 1 288.00 293.85 8.53 o -4 4 1 244.90 243.03 3.02 o -3 4 1 3696.33 4028.81 73.75 o -2 4 1 230.17 248.19 4.51 o -1 4 1 306.82 319.51 4.76 o 0 4 1 3040.10 3303.18 72.46 o -5 5 1 1884.79 1859.44 21.66 o -4 5 1 141.42 139.90 2.49 o -3 5 1 199.44 198.36 5.95 o -2 5 1 2553.71 2697.54 69.12 o -1 5 1 141.42 143.09 4.01 o 0 5 1 140.36 128.99 3.88 o -5 6 1 105.59 108.93 2.70 o -4 6 1 1645.02 1624.46 48.96 o -3 6 1 108.70 114.17 2.79 o -2 6 1 120.88 118.77 2.71 o -1 6 1 1446.33 1452.18 23.28 o 0 0 2 1883.99 1553.71 11.50 o -1 1 2 6786.64 6709.69 365.34 o 0 1 2 3148.28 2905.64 127.71 o -2 2 2 2133.80 2265.57 82.73 o -1 2 2 1315.96 1317.08 27.79 o 0 2 2 4646.93 5150.49 171.93 o -3 3 2 773.07 779.15 20.30 o -2 3 2 3479.91 3882.17 110.99 o -1 3 2 1592.54 1696.08 31.23 o 0 3 2 773.07 801.40 14.72 o -4 4 2 1849.13 1909.50 45.96 o -3 4 2 1021.30 1035.48 19.45 o -2 4 2 610.69 621.25 11.68 o -1 4 2 2221.31 2315.75 33.61 o 0 4 2 853.62 874.70 17.75 o -5 5 2 546.12 549.83 14.27 o -4 5 2 339.49 312.60 6.53 o -3 5 2 1568.17 1595.60 35.19 o -2 5 2 726.65 731.15 16.79 o -1 5 2 339.49 315.06 6.35 o 0 5 2 1172.52 1168.40 15.21 o -4 6 2 479.22 482.44 11.43 o -3 6 2 250.64 244.65 5.38 o -2 6 2 1027.61 1033.65 24.03 o 0 0 3 2493.46 2186.73 12.52 o -1 1 3 5027.81 4905.04 144.56 o 0 1 3 1246.71 1160.99 52.65 o -2 2 3 948.01 933.50 29.04 o -1 2 3 1778.51 1710.01 27.27 o 0 2 3 3710.17 3676.93 137.43 o -3 3 3 1090.88 1135.34 40.43 o -2 3 3 2889.15 3063.93 65.64 o -1 3 3 736.31 742.01 4.33 o 0 3 3 1090.88 1097.19 15.45 o -4 4 3 1631.25 1602.11 64.35 o -3 4 3 470.78 456.10 8.62 o -2 4 3 900.11 894.04 13.24 o -1 4 3 1930.88 1914.88 31.71 o 0 4 3 388.05 365.30 8.49 o -5 5 3 241.40 235.15 12.28 o -4 5 3 563.87 542.66 13.07 o -3 5 3 1398.96 1376.43 32.47 o -2 5 3 325.98 325.10 9.54 o -1 5 3 563.86 544.63 10.83 o 0 5 3 1061.73 1037.37 24.24 o -3 6 3 433.71 454.19 11.26 o 0 0 4 5827.05 5611.88 109.45 o -1 1 4 430.15 403.51 12.60 o 0 1 4 280.73 261.65 8.94 o -2 2 4 220.24 224.69 7.73 o -1 2 4 4488.63 4350.74 61.48 o 0 2 4 334.17 317.80 11.90 o -3 3 4 2951.91 3054.48 86.73 o -2 3 4 263.35 252.01 4.03 o -1 3 4 181.23 178.62 3.08 o 0 3 4 2951.91 2857.69 87.57 o -4 4 4 144.82 133.44 4.51 o -3 4 4 132.58 140.79 6.63 o -2 4 4 2479.08 2482.10 53.72 o -1 4 4 173.24 179.62 5.48 o 0 4 4 115.69 108.72 4.20 o -4 5 4 1596.31 1582.22 33.67 o -3 5 4 123.31 119.00 5.29 o -2 5 4 101.61 116.20 5.60 o -1 5 4 1596.30 1537.72 39.54 o 0 0 5 9.84 14.54 3.10 o -1 1 5 15.50 13.18 2.34 o 0 1 5 4187.32 4064.46 56.85 o -2 2 5 3418.34 3443.49 117.82 o -1 2 5 7.07 22.78 5.89 o 0 2 5 11.41 13.64 2.96 o -3 3 5 3.63 11.79 5.15 o -2 3 5 8.45 10.63 1.96 o -1 3 5 2854.66 2641.55 38.38 o 0 3 5 3.63 13.96 6.83 o -4 4 5 4.11 8.83 4.71 o -3 4 5 2089.98 2021.01 41.70 o -2 4 5 2.72 6.80 2.77 o -1 4 5 5.04 7.21 2.16 o 0 4 5 1819.26 1657.31 65.46 o -3 5 5 3.49 10.15 2.11 o -2 5 5 1596.34 1552.32 19.74 o 0 0 6 227.41 224.56 9.74 o -1 1 6 2555.92 2554.52 17.22 o 0 1 6 166.83 158.71 3.42 o -2 2 6 143.90 146.40 6.74 o -1 2 6 185.59 185.63 3.25 o 0 2 6 2162.86 2112.18 54.92 o -3 3 6 131.12 125.37 4.87 o -2 3 6 1857.06 1908.64 55.82 o -1 3 6 125.47 127.76 4.67 o 0 3 6 131.12 122.66 6.80 o -3 4 6 97.06 100.57 3.80 o -2 4 6 113.09 105.59 3.88 o -1 4 6 1411.95 1387.45 43.61 o 0 0 7 1245.97 1206.17 14.72 o -1 1 7 578.35 574.67 10.58 o 0 1 7 289.49 298.64 4.49 o -2 2 7 248.09 243.53 6.90 o -1 2 7 1079.35 1063.51 7.37 o 0 2 7 503.66 499.44 9.64 o -3 3 7 830.24 858.06 21.82 o -2 3 7 441.85 451.83 9.33 o -1 3 7 215.59 221.69 5.14 o 0 3 7 830.24 838.88 17.25 o 0 0 8 914.19 998.39 14.11 o -1 1 8 192.90 215.65 5.44 o 0 1 8 371.70 412.60 5.51 o