# Revised FG1469 HKL file # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_s9666 _shelx_title ' s9666 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 205.86 _exptl_crystal_F_000 456.00 _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 42378.54 37684.20 673.27 o 4 0 0 10991.21 10887.47 96.33 o 6 0 0 9148.27 9697.73 121.34 o 8 0 0 2925.74 3074.95 88.88 o 10 0 0 3057.37 2935.53 90.06 o 1 1 0 9457.55 9026.49 87.76 o 3 1 0 39882.85 38842.19 612.64 o 5 1 0 11126.00 11035.30 121.97 o 7 1 0 5818.18 5599.39 108.48 o 9 1 0 1603.55 1575.98 51.24 o 0 2 0 18867.70 18846.21 430.58 o 2 2 0 1674.98 1683.13 32.23 o 4 2 0 1933.67 1923.98 47.78 o 6 2 0 2860.04 2852.80 73.49 o 8 2 0 592.24 607.05 34.48 o 10 2 0 1079.43 1153.28 58.12 o 1 3 0 37.68 58.28 2.90 o 3 3 0 752.43 759.36 30.04 o 5 3 0 49.87 58.33 7.99 o 7 3 0 447.07 413.34 25.01 o 9 3 0 789.23 731.59 38.58 o 0 4 0 70.54 65.61 4.68 o 2 4 0 39.92 62.84 5.20 o 4 4 0 1440.78 1467.04 46.16 o 6 4 0 1886.67 1937.65 64.74 o 8 4 0 159.77 133.86 14.29 o 10 4 0 183.43 175.10 19.94 o 1 5 0 9309.65 9240.05 208.53 o 3 5 0 6415.10 6486.13 84.40 o 5 5 0 1350.39 1324.31 52.30 o 7 5 0 1307.66 1332.56 66.29 o 9 5 0 1051.00 967.18 47.93 o 0 6 0 15304.98 15520.11 126.00 o 2 6 0 11145.81 11030.80 111.20 o 4 6 0 7730.60 7355.50 105.67 o 6 6 0 4073.17 3903.15 95.66 o 8 6 0 1164.47 1144.79 54.56 o 1 7 0 7831.60 8036.72 73.27 o 3 7 0 5307.88 5290.72 91.63 o 5 7 0 3125.50 3185.67 85.12 o 7 7 0 1323.22 1268.90 57.34 o 9 7 0 437.66 414.00 22.34 o 0 8 0 95.79 99.52 9.04 o 2 8 0 473.95 560.66 24.85 o 4 8 0 356.53 350.90 14.85 o 6 8 0 143.05 130.13 13.92 o 8 8 0 163.00 171.14 17.77 o 1 9 0 400.30 395.21 20.28 o 3 9 0 1432.22 1411.32 61.92 o 5 9 0 441.27 448.52 25.18 o 7 9 0 173.97 180.64 17.01 o 0 10 0 4990.65 4771.35 104.72 o 2 10 0 1287.67 1370.70 65.08 o 4 10 0 284.42 298.03 20.56 o 6 10 0 227.64 280.52 17.07 o 8 10 0 38.07 68.31 19.33 o 1 11 0 31.16 28.75 8.61 o 3 11 0 661.56 631.37 29.83 o 5 11 0 158.30 186.98 16.32 o 7 11 0 132.07 136.81 19.38 o 0 12 0 12.72 0.36 13.65 o 2 12 0 379.80 401.45 18.21 o 4 12 0 205.38 196.33 16.95 o 6 12 0 0.93 1.50 17.36 o 1 13 0 157.57 153.23 11.96 o 3 13 0 4.49 6.46 16.08 o 5 13 0 330.08 313.16 21.18 o 0 14 0 76.79 68.00 17.61 o 2 14 0 7.88 18.45 17.36 o 4 14 0 384.48 353.06 22.19 o 1 15 0 2100.91 2163.83 65.49 o 3 15 0 1379.79 1411.24 76.08 o 0 16 0 1711.50 1869.23 88.81 o 2 16 0 1175.62 1153.90 66.99 o -9 1 1 826.09 867.77 29.61 o -7 1 1 2020.81 1999.36 67.25 o -5 1 1 2931.02 3020.77 68.38 o -3 1 1 5671.92 5819.06 196.23 o -1 1 1 2115.74 2121.06 12.79 o 1 1 1 580.81 583.08 7.74 o 3 1 1 843.74 916.32 20.16 o 5 1 1 0.57 4.34 5.06 o 7 1 1 62.85 72.87 11.86 o 9 1 1 125.10 130.67 23.42 o -10 2 1 1157.03 1173.26 61.26 o -8 2 1 1444.97 1494.15 69.59 o -6 2 1 3890.97 3943.83 84.09 o -4 2 1 5189.85 5280.01 73.37 o -2 2 1 5784.31 5930.31 58.34 o 0 2 1 11811.56 11887.61 142.38 o 2 2 1 998.81 995.35 26.80 o 4 2 1 82.75 103.22 6.68 o 6 2 1 49.62 82.80 9.99 o 8 2 1 93.49 74.85 13.99 o 10 2 1 14.55 24.39 18.75 o -9 3 1 687.26 710.34 35.29 o -7 3 1 924.06 948.68 50.18 o -5 3 1 378.82 426.22 20.17 o -3 3 1 4592.86 4740.94 64.27 o -1 3 1 4281.29 4182.82 67.75 o 1 3 1 2332.65 2312.35 34.12 o 3 3 1 2891.22 3002.91 52.69 o 5 3 1 133.23 164.56 8.91 o 7 3 1 357.87 408.91 18.87 o 9 3 1 391.33 417.00 21.29 o -10 4 1 17.58 0.34 18.17 o -8 4 1 83.30 95.21 13.90 o -6 4 1 960.31 1063.84 49.86 o -4 4 1 671.78 716.15 35.57 o -2 4 1 646.89 747.00 29.29 o 0 4 1 650.78 596.26 23.54 o 2 4 1 836.62 784.03 29.00 o 4 4 1 4333.13 4593.42 75.86 o 6 4 1 4747.34 4699.92 95.03 o 8 4 1 575.90 603.48 26.11 o 10 4 1 428.79 423.63 24.17 o -9 5 1 157.84 179.77 17.82 o -7 5 1 83.15 68.42 12.45 o -5 5 1 1528.00 1424.99 55.20 o -3 5 1 1595.31 1668.40 48.60 o -1 5 1 3780.12 3968.91 43.06 o 1 5 1 3026.12 3124.97 46.14 o 3 5 1 4556.63 4590.05 72.98 o 5 5 1 360.10 395.72 18.69 o 7 5 1 2058.87 2084.05 79.34 o 9 5 1 3253.21 3385.03 94.81 o -8 6 1 105.33 119.65 15.42 o -6 6 1 3627.99 3732.18 91.82 o -4 6 1 2987.65 2959.25 71.88 o -2 6 1 138.51 70.22 7.12 o 0 6 1 4283.81 4284.23 49.26 o 2 6 1 1878.15 1651.93 48.31 o 4 6 1 4781.26 4796.13 88.34 o 6 6 1 5221.77 5259.85 107.84 o 8 6 1 406.30 431.80 22.56 o -9 7 1 2232.93 2297.70 81.01 o -7 7 1 3164.79 3155.94 93.11 o -5 7 1 2528.46 2564.42 78.02 o -3 7 1 11541.60 11861.26 134.93 o -1 7 1 8018.97 7832.86 73.58 o 1 7 1 4818.65 4658.05 57.26 o 3 7 1 6265.09 6758.67 103.68 o 5 7 1 531.03 528.47 26.07 o 7 7 1 666.03 682.34 35.23 o 9 7 1 685.10 717.14 31.41 o -8 8 1 2199.82 2257.97 82.01 o -6 8 1 6124.10 6291.05 123.42 o -4 8 1 7307.70 7246.74 120.73 o -2 8 1 7381.97 7089.73 108.30 o 0 8 1 14521.21 15024.00 105.70 o 2 8 1 3665.40 3792.33 80.97 o 4 8 1 1415.87 1506.91 63.06 o 6 8 1 1203.73 1026.18 61.20 o 8 8 1 82.16 94.02 17.54 o -7 9 1 3407.78 3253.11 98.06 o -5 9 1 4279.38 3971.59 106.37 o -3 9 1 7332.38 7069.56 120.60 o -1 9 1 2750.76 2719.34 53.93 o 1 9 1 2273.49 2211.55 67.82 o 3 9 1 5972.53 5984.36 112.86 o 5 9 1 2138.17 2108.72 79.18 o 7 9 1 965.17 1010.55 44.39 o -8 10 1 163.56 143.98 19.54 o -6 10 1 397.07 370.86 18.05 o -4 10 1 641.62 665.75 39.93 o -2 10 1 1923.07 1973.92 76.19 o 0 10 1 6379.60 6029.00 83.07 o 2 10 1 2311.84 2505.97 80.42 o 4 10 1 1165.45 1199.26 64.11 o 6 10 1 1628.97 1638.07 73.58 o 8 10 1 998.67 1085.23 53.04 o -7 11 1 176.57 204.37 19.74 o -5 11 1 227.65 232.46 16.92 o -3 11 1 841.10 757.56 41.09 o -1 11 1 437.69 424.51 43.14 o 1 11 1 946.59 1039.81 34.97 o 3 11 1 3333.09 3344.82 99.07 o 5 11 1 2326.38 2388.46 88.60 o 7 11 1 1691.35 1681.87 77.90 o -6 12 1 310.87 274.64 20.30 o -4 12 1 479.01 482.17 26.77 o -2 12 1 782.17 737.76 44.83 o 0 12 1 1835.53 1899.48 59.67 o 2 12 1 1393.01 1106.59 71.57 o 4 12 1 1318.95 1316.04 68.70 o 6 12 1 1334.78 1331.63 65.08 o -5 13 1 1101.69 1189.95 57.39 o -3 13 1 1674.70 1725.00 81.65 o -1 13 1 1739.06 1791.97 59.08 o 1 13 1 1496.31 1497.69 51.49 o 3 13 1 1154.36 1089.53 57.37 o 5 13 1 595.84 605.92 33.81 o -4 14 1 1747.96 1913.62 85.42 o -2 14 1 2063.03 2143.24 89.38 o 0 14 1 1605.39 1611.57 55.65 o 2 14 1 1031.65 1020.66 47.09 o 4 14 1 424.68 444.75 26.39 o -3 15 1 882.46 939.66 45.99 o -1 15 1 736.45 766.04 24.72 o 1 15 1 604.30 620.54 19.96 o 3 15 1 382.60 359.07 26.26 o -2 16 1 402.93 384.72 25.24 o 0 16 1 274.84 276.23 24.99 o 2 16 1 337.31 366.95 24.73 o -10 0 2 3374.76 3301.05 93.04 o -8 0 2 1057.35 1146.18 55.15 o -6 0 2 2313.14 2319.73 64.88 o -4 0 2 2152.68 2214.18 48.38 o -2 0 2 2960.80 2839.71 40.65 o 0 0 2 25246.04 22009.06 341.04 o 2 0 2 291.07 294.20 15.43 o 4 0 2 1123.69 1171.81 38.73 o 6 0 2 327.46 392.12 23.13 o 8 0 2 91.64 116.57 13.89 o 10 0 2 536.26 603.32 26.72 o -9 1 2 1619.00 1642.01 50.81 o -7 1 2 5303.77 5304.93 73.46 o -5 1 2 3972.75 4171.90 52.05 o -3 1 2 9775.52 10053.01 87.38 o -1 1 2 44.11 51.11 1.82 o 1 1 2 45.23 46.75 1.74 o 3 1 2 11957.71 12106.31 68.88 o 5 1 2 1816.25 1824.98 38.01 o 7 1 2 656.16 619.10 20.38 o 9 1 2 296.00 285.12 12.90 o -10 2 2 1120.35 1046.84 59.91 o -8 2 2 681.77 683.82 35.52 o -6 2 2 4127.37 4088.67 85.66 o -4 2 2 7723.71 7810.65 91.37 o -2 2 2 9467.10 9640.02 80.38 o 0 2 2 36084.86 33539.40 1382.56 o 2 2 2 11243.58 11471.34 87.17 o 4 2 2 6651.69 6737.01 87.95 o 6 2 2 7079.17 6819.38 114.21 o 8 2 2 1978.42 1988.37 79.23 o 10 2 2 1429.21 1413.67 57.44 o -9 3 2 849.12 822.03 37.40 o -7 3 2 2099.94 2066.10 73.09 o -5 3 2 2521.68 2649.58 64.39 o -3 3 2 17770.98 17760.28 126.48 o -1 3 2 27466.31 27458.00 347.85 o 1 3 2 23717.46 23326.88 394.62 o 3 3 2 24794.21 24294.10 151.63 o 5 3 2 8796.80 8939.92 116.54 o 7 3 2 6085.93 5871.34 117.90 o 9 3 2 3745.08 3693.17 97.40 o -10 4 2 236.66 195.70 19.24 o -8 4 2 623.92 558.85 24.35 o -6 4 2 4760.49 4620.15 94.43 o -4 4 2 7418.62 7293.62 95.64 o -2 4 2 4993.45 4986.45 68.19 o 0 4 2 15488.58 15766.28 75.86 o 2 4 2 12953.18 12783.90 106.03 o 4 4 2 11240.80 11063.37 119.05 o 6 4 2 7743.95 7053.73 119.10 o 8 4 2 1690.14 1555.06 69.50 o -9 5 2 909.71 965.04 45.99 o -7 5 2 985.80 922.11 45.66 o -5 5 2 742.17 658.83 35.62 o -3 5 2 4176.80 4243.99 73.78 o -1 5 2 4566.53 4808.56 114.87 o 1 5 2 2138.22 2332.58 34.53 o 3 5 2 1882.20 1841.90 49.72 o 5 5 2 341.94 367.06 14.98 o 7 5 2 507.34 459.40 24.25 o 9 5 2 603.67 570.65 27.94 o -8 6 2 656.28 614.49 32.92 o -6 6 2 1085.05 1071.96 56.49 o -4 6 2 666.81 709.00 32.24 o -2 6 2 36.29 37.53 7.37 o 0 6 2 12.68 25.25 4.58 o 2 6 2 80.32 83.09 7.45 o 4 6 2 56.20 77.89 9.21 o 6 6 2 21.40 34.01 11.83 o 8 6 2 60.57 70.01 15.98 o -9 7 2 313.25 295.37 20.21 o -7 7 2 380.13 355.59 16.89 o -5 7 2 351.52 343.50 21.10 o -3 7 2 105.53 102.39 9.58 o -1 7 2 8.31 18.06 5.46 o 1 7 2 35.23 27.04 5.39 o 3 7 2 121.64 122.91 9.68 o 5 7 2 79.06 74.35 11.21 o 7 7 2 45.73 71.69 14.29 o 9 7 2 15.04 14.87 18.92 o -8 8 2 147.29 144.07 17.45 o -6 8 2 150.83 150.36 14.03 o -4 8 2 311.48 327.89 14.57 o -2 8 2 595.82 576.12 31.24 o 0 8 2 232.05 233.24 16.03 o 2 8 2 649.37 625.32 28.77 o 4 8 2 560.45 570.73 29.68 o 6 8 2 186.40 191.47 14.43 o 8 8 2 160.37 150.52 18.69 o -7 9 2 9.56 14.32 15.93 o -5 9 2 164.59 167.04 13.72 o -3 9 2 438.77 427.61 25.58 o -1 9 2 2457.04 2413.88 53.36 o 1 9 2 3126.74 3183.05 83.49 o 3 9 2 1009.40 1054.39 51.96 o 5 9 2 1220.63 1290.82 58.54 o 7 9 2 800.70 753.21 35.40 o -8 10 2 35.38 23.56 18.95 o -6 10 2 101.24 105.52 16.14 o -4 10 2 293.55 239.32 14.74 o -2 10 2 442.08 377.08 24.05 o 0 10 2 39.84 50.51 8.70 o 2 10 2 1601.50 1504.27 68.36 o 4 10 2 2272.67 2164.80 81.57 o 6 10 2 668.84 718.34 38.42 o 8 10 2 323.57 361.32 22.26 o -7 11 2 165.45 185.41 19.94 o -5 11 2 15.63 18.79 15.00 o -3 11 2 111.74 76.09 14.24 o -1 11 2 155.25 148.98 18.66 o 1 11 2 134.71 153.79 10.47 o 3 11 2 429.93 394.32 23.64 o 7 11 2 0.73 10.90 18.86 o -6 12 2 138.32 143.68 19.30 o -4 12 2 304.00 313.14 18.37 o -2 12 2 424.11 416.33 24.16 o 0 12 2 2412.30 2322.97 64.46 o 2 12 2 869.00 753.83 44.72 o 4 12 2 603.00 716.71 34.08 o 6 12 2 1057.60 1170.43 55.47 o -5 13 2 36.16 59.56 18.85 o -3 13 2 1408.13 1290.53 74.00 o -1 13 2 1706.65 1804.34 58.77 o 1 13 2 1522.27 1319.74 53.18 o 3 13 2 2332.32 2342.52 91.83 o 5 13 2 629.11 624.30 33.30 o -4 14 2 784.19 670.11 41.84 o -2 14 2 89.93 87.64 18.34 o 0 14 2 574.25 567.81 18.98 o 2 14 2 506.46 475.36 26.15 o 4 14 2 923.03 1022.59 48.02 o -3 15 2 493.35 489.78 26.67 o -1 15 2 552.44 518.52 44.83 o 1 15 2 119.01 131.52 29.68 o 3 15 2 38.41 34.72 20.73 o -2 16 2 10.27 13.08 21.85 o 0 16 2 25.32 31.78 16.73 o -9 1 3 148.39 159.75 11.36 o -7 1 3 293.91 295.29 32.19 o -5 1 3 1337.85 1341.40 33.65 o -3 1 3 2131.53 2184.97 32.90 o -1 1 3 4808.81 5021.80 47.64 o 1 1 3 3404.18 3564.43 48.50 o 3 1 3 217.73 242.09 12.61 o 5 1 3 81.44 86.30 10.09 o 7 1 3 1.06 5.60 8.39 o 9 1 3 28.80 27.04 12.05 o -10 2 3 1.06 20.62 18.02 o -8 2 3 388.15 354.15 15.83 o -6 2 3 456.01 439.48 20.42 o -4 2 3 975.00 970.38 41.29 o -2 2 3 3240.90 3347.57 55.02 o 0 2 3 677.08 737.21 27.81 o 2 2 3 1074.45 1059.90 33.27 o 4 2 3 256.36 253.28 10.06 o 6 2 3 80.95 110.01 10.80 o 8 2 3 42.43 58.38 14.63 o -9 3 3 204.25 249.53 17.39 o -7 3 3 333.82 397.59 18.55 o -5 3 3 17.67 35.89 8.85 o -3 3 3 1721.69 1849.62 48.48 o -1 3 3 1619.96 1613.97 27.12 o 1 3 3 344.71 347.39 11.05 o 3 3 3 1508.15 1511.97 45.51 o 5 3 3 176.33 179.01 11.30 o 7 3 3 311.70 355.82 16.77 o 9 3 3 482.59 496.71 30.80 o -10 4 3 648.14 690.35 36.59 o -8 4 3 1384.75 1434.26 67.33 o -6 4 3 7103.46 7238.96 119.24 o -4 4 3 8944.62 8806.44 109.59 o -2 4 3 3514.94 3371.22 61.88 o 0 4 3 11921.47 11812.58 86.21 o 2 4 3 7419.18 7310.42 85.85 o 4 4 3 4838.37 5023.30 86.69 o 6 4 3 3208.45 3084.67 85.18 o 8 4 3 108.32 180.10 15.92 o -9 5 3 2227.63 2364.89 79.75 o -7 5 3 3072.89 3126.24 92.75 o -5 5 3 3045.90 3147.73 78.09 o -3 5 3 20662.54 20898.11 164.47 o -1 5 3 23640.11 23861.03 213.62 o 1 5 3 10004.89 10021.32 72.85 o 3 5 3 8382.08 8396.52 105.61 o 5 5 3 1215.27 1243.04 52.36 o 7 5 3 1213.52 1279.09 60.88 o 9 5 3 1400.90 1477.57 66.10 o -8 6 3 1083.00 1013.98 46.63 o -6 6 3 6153.04 6229.62 120.92 o -4 6 3 5967.04 6017.34 102.82 o -2 6 3 1336.76 1126.71 45.60 o 0 6 3 8595.62 8805.44 313.77 o 2 6 3 5095.43 4891.47 82.86 o 4 6 3 3970.40 3878.88 86.19 o 6 6 3 3480.22 3234.46 94.94 o 8 6 3 157.25 141.52 17.55 o -9 7 3 379.56 397.05 21.00 o -7 7 3 456.87 447.75 17.92 o -5 7 3 28.60 37.58 11.37 o -3 7 3 2240.49 2333.87 68.47 o -1 7 3 1414.98 1367.10 37.17 o 1 7 3 318.56 317.13 19.56 o 3 7 3 2283.56 2268.60 68.99 o 5 7 3 429.70 459.05 20.24 o 7 7 3 735.88 724.65 34.88 o -8 8 3 14.88 28.51 16.95 o -6 8 3 106.95 112.92 14.18 o -4 8 3 146.25 154.85 12.02 o -2 8 3 21.87 14.22 9.85 o 0 8 3 1514.02 1587.74 42.06 o 2 8 3 260.39 258.49 12.56 o 4 8 3 199.08 205.06 12.31 o 6 8 3 1167.18 1227.02 52.26 o 8 8 3 455.76 443.29 25.75 o -7 9 3 1270.52 1261.07 61.88 o -5 9 3 702.78 689.33 32.59 o -3 9 3 1430.80 1381.16 66.77 o -1 9 3 519.11 516.87 74.86 o 1 9 3 597.74 609.44 40.94 o 3 9 3 3566.75 3659.67 94.55 o 5 9 3 1530.16 1430.31 70.14 o 7 9 3 696.27 759.32 43.58 o -8 10 3 643.91 657.10 28.88 o -6 10 3 1725.54 1685.15 80.14 o -4 10 3 3733.45 3807.51 105.64 o -2 10 3 5331.44 5565.58 120.20 o 0 10 3 8772.76 8817.36 101.24 o 2 10 3 3439.63 3556.63 97.59 o 4 10 3 1343.72 1416.53 67.27 o 6 10 3 1646.38 1720.23 74.11 o -7 11 3 3222.85 3208.26 97.49 o -5 11 3 4234.20 4177.89 110.78 o -3 11 3 6586.70 6359.55 133.81 o -1 11 3 5683.90 5530.33 91.08 o 1 11 3 4999.62 5175.77 85.14 o 3 11 3 5888.79 6134.60 127.83 o 5 11 3 2448.00 2433.34 89.64 o 7 11 3 818.40 843.43 37.03 o -6 12 3 1933.03 2032.40 81.81 o -4 12 3 3005.12 3088.64 99.53 o -2 12 3 3413.12 3187.12 102.34 o 0 12 3 4254.60 4300.70 82.64 o 2 12 3 2632.84 2614.76 92.95 o 4 12 3 1532.14 1605.99 78.11 o 6 12 3 1102.75 1253.13 59.73 o -5 13 3 377.94 362.74 21.99 o -3 13 3 594.23 586.50 28.64 o -1 13 3 653.57 680.19 47.21 o 1 13 3 620.93 638.14 90.45 o 3 13 3 639.40 673.81 30.75 o 5 13 3 442.16 441.63 29.24 o -4 14 3 10.04 25.21 19.38 o -2 14 3 28.13 32.92 17.65 o 0 14 3 31.75 38.87 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