# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' fwj15 in Pnma' _shelx_refln_list_code 4 _shelx_F_calc_maximum 205.66 _exptl_crystal_F_000 396.00 _reflns_d_resolution_high 0.7394 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' _cell_length_a 7.2312 _cell_length_b 4.9640 _cell_length_c 8.4895 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _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 5954.79 6810.63 214.20 o 4 0 0 23529.56 25231.53 536.92 o 6 0 0 11903.37 11726.74 388.24 o 8 0 0 2575.36 2671.44 131.85 o 2 1 0 34863.73 37322.45 635.06 o 4 1 0 7564.16 7642.13 145.10 o 6 1 0 11993.69 11914.30 278.77 o 8 1 0 6493.11 6069.14 168.34 o 0 2 0 42298.06 41561.95 2126.34 o 2 2 0 1477.98 1545.09 28.47 o 4 2 0 9638.86 9658.63 181.21 o 6 2 0 4931.78 5005.70 109.28 o 8 2 0 1880.75 1813.33 73.05 o 2 3 0 16347.77 16747.33 240.43 o 4 3 0 3731.43 3744.78 89.40 o 6 3 0 7575.75 7369.32 190.58 o 8 3 0 4253.43 4434.80 199.80 o 0 4 0 31790.64 30375.31 1241.86 o 2 4 0 1864.79 1806.41 61.42 o 4 4 0 10891.94 10680.39 274.02 o 6 4 0 5984.47 5663.64 324.18 o 2 5 0 13011.93 13009.71 275.27 o 4 5 0 3105.95 2844.09 107.67 o 6 5 0 5398.98 4935.37 163.61 o 0 6 0 10675.38 10474.85 285.11 o 2 6 0 641.83 651.24 51.28 o 1 0 1 5459.99 6238.89 110.83 o 2 0 1 18727.30 20745.44 309.17 o 3 0 1 19087.93 21242.56 318.65 o 4 0 1 4224.74 4474.35 89.84 o 5 0 1 84.95 96.33 9.87 o 6 0 1 6578.31 6147.32 158.99 o 7 0 1 4227.45 3949.90 117.23 o 8 0 1 3437.12 3366.55 109.49 o 9 0 1 236.20 316.41 34.97 o 0 1 1 23698.56 23662.43 892.78 o 1 1 1 8368.20 8959.82 96.30 o 2 1 1 14.66 51.81 8.25 o 3 1 1 2465.96 2547.95 35.26 o 4 1 1 15033.45 15707.28 199.15 o 5 1 1 4304.39 4350.78 70.07 o 6 1 1 4679.12 4525.05 88.22 o 7 1 1 121.04 120.98 13.58 o 8 1 1 3016.30 2827.86 68.84 o 9 1 1 2077.81 1994.41 59.04 o 1 2 1 775.57 740.86 15.04 o 2 2 1 27413.42 28469.51 369.78 o 3 2 1 4638.97 4681.32 66.34 o 4 2 1 6165.58 6079.05 85.55 o 5 2 1 108.60 112.70 8.83 o 6 2 1 7414.68 7274.23 105.39 o 7 2 1 1713.96 1681.61 46.63 o 8 2 1 4952.16 4900.56 101.98 o 9 2 1 17.14 10.35 14.06 o 0 3 1 17402.16 17190.86 245.12 o 1 3 1 2968.95 2876.70 36.55 o 2 3 1 116.22 122.36 8.35 o 3 3 1 1112.10 1071.58 25.47 o 4 3 1 11657.32 11617.35 160.97 o 5 3 1 2336.68 2254.74 48.87 o 6 3 1 4120.73 4010.79 76.58 o 7 3 1 44.04 39.22 8.78 o 8 3 1 2492.85 2462.01 95.60 o 1 4 1 1922.03 1837.07 34.25 o 2 4 1 9427.64 9502.35 143.08 o 3 4 1 5592.86 5492.62 111.35 o 4 4 1 2047.84 1975.12 55.27 o 5 4 1 36.34 33.16 9.87 o 6 4 1 3928.78 3703.54 88.83 o 7 4 1 2333.98 2139.29 84.11 o 0 5 1 6546.12 6573.74 131.98 o 1 5 1 2700.78 2680.28 58.44 o 2 5 1 57.02 65.13 11.51 o 3 5 1 719.66 724.41 34.19 o 4 5 1 5387.35 5151.54 115.01 o 5 5 1 2478.25 2327.80 68.65 o 6 5 1 1848.49 1753.85 66.93 o 1 6 1 598.93 639.15 31.25 o 2 6 1 6477.58 6561.42 129.75 o 3 6 1 1664.12 1698.72 59.48 o 0 0 2 14867.27 12739.58 370.58 o 1 0 2 11698.75 12318.11 218.78 o 2 0 2 2563.05 2708.33 55.83 o 3 0 2 3928.52 3961.91 69.01 o 4 0 2 4077.67 4153.42 73.68 o 5 0 2 7111.15 7233.22 121.38 o 6 0 2 1715.37 1671.01 62.51 o 7 0 2 19.03 14.04 9.95 o 8 0 2 518.66 511.31 39.56 o 9 0 2 5125.65 5199.80 158.10 o 1 1 2 5000.17 4911.99 57.52 o 2 1 2 7871.03 8134.50 91.74 o 3 1 2 16447.46 17755.27 204.75 o 4 1 2 823.18 821.29 15.64 o 5 1 2 1465.44 1469.87 30.18 o 6 1 2 2150.87 2156.69 52.23 o 7 1 2 10202.42 10240.98 178.91 o 8 1 2 1854.61 1753.35 52.50 o 9 1 2 392.71 395.26 32.10 o 0 2 2 12900.25 12756.31 183.09 o 1 2 2 24375.63 24319.65 246.79 o 2 2 2 1784.28 1827.38 25.91 o 3 2 2 4845.67 5112.50 62.40 o 4 2 2 4003.73 3864.57 55.86 o 5 2 2 14091.99 14018.17 184.72 o 6 2 2 1865.05 1827.55 37.88 o 7 2 2 214.05 230.61 18.47 o 8 2 2 497.15 456.60 31.76 o 9 2 2 6610.37 6379.94 257.26 o 1 3 2 5258.33 5244.87 64.93 o 2 3 2 5196.89 5191.73 73.78 o 3 3 2 13559.00 13700.01 184.58 o 4 3 2 710.16 738.72 25.92 o 5 3 2 917.68 902.32 24.85 o 6 3 2 1675.48 1619.14 41.69 o 7 3 2 9188.40 8902.23 162.88 o 8 3 2 1529.19 1564.46 72.64 o 0 4 2 5371.65 5331.57 105.79 o 1 4 2 6074.93 6078.82 83.14 o 2 4 2 627.83 601.00 24.47 o 3 4 2 1828.88 1748.80 50.11 o 4 4 2 2097.64 2047.59 49.81 o 5 4 2 5133.50 4951.88 94.79 o 6 4 2 1062.21 1057.22 36.42 o 7 4 2 8.16 15.84 10.33 o 1 5 2 1984.11 1964.08 48.40 o 2 5 2 2506.72 2482.31 61.49 o 3 5 2 4721.96 4651.61 105.23 o 4 5 2 391.84 384.17 28.25 o 5 5 2 544.08 536.73 33.88 o 6 5 2 954.74 948.94 94.33 o 0 6 2 2982.49 2966.34 128.17 o 1 6 2 4792.61 4837.63 95.83 o 2 6 2 328.64 348.00 27.93 o 3 6 2 1190.28 1243.33 57.26 o 1 0 3 18150.58 17546.58 313.22 o 2 0 3 2032.28 2373.04 61.51 o 3 0 3 36620.78 38833.62 671.92 o 4 0 3 86.96 94.75 9.03 o 5 0 3 96.07 109.54 10.29 o 6 0 3 10.90 20.42 10.79 o 7 0 3 11565.77 11791.46 288.22 o 8 0 3 215.90 200.08 28.05 o 9 0 3 635.32 656.09 49.46 o 0 1 3 854.24 907.70 23.81 o 1 1 3 21094.87 19660.26 335.39 o 2 1 3 53.51 60.05 5.20 o 3 1 3 5683.96 5851.65 81.69 o 4 1 3 163.79 176.42 8.58 o 5 1 3 17298.48 17903.12 231.68 o 6 1 3 0.00 6.61 5.38 o 7 1 3 138.84 138.56 15.33 o 8 1 3 22.39 22.63 9.54 o 9 1 3 6556.32 6486.94 261.13 o 1 2 3 8925.15 8633.39 95.49 o 2 2 3 194.07 210.11 7.98 o 3 2 3 19968.25 20899.11 255.77 o 4 2 3 250.80 270.48 12.65 o 5 2 3 134.22 128.01 9.37 o 6 2 3 251.29 248.58 16.01 o 7 2 3 7821.73 7666.31 166.52 o 8 2 3 26.06 26.72 11.50 o 0 3 3 880.20 961.72 30.96 o 1 3 3 11511.06 11381.01 135.25 o 2 3 3 1.04 8.75 3.62 o 3 3 3 3359.51 3355.92 66.17 o 4 3 3 0.18 1.65 4.37 o 5 3 3 11650.09 11671.31 162.68 o 6 3 3 36.40 29.80 9.44 o 7 3 3 76.19 78.18 18.16 o 8 3 3 7.19 -14.36 14.48 o 1 4 3 6754.68 6728.23 91.17 o 2 4 3 265.08 288.48 22.75 o 3 4 3 15412.57 15440.46 253.93 o 4 4 3 19.60 19.00 7.25 o 5 4 3 77.50 92.62 14.35 o 6 4 3 5.16 10.02 8.82 o 7 4 3 6840.73 7124.68 217.90 o 0 5 3 0.65 2.55 7.45 o 1 5 3 7689.98 7621.10 126.14 o 2 5 3 8.60 9.72 8.23 o 3 5 3 1995.23 2026.08 61.61 o 4 5 3 93.98 107.66 16.60 o 5 5 3 8371.89 8340.56 253.51 o 1 6 3 3004.34 3091.68 105.47 o 2 6 3 6.47 24.34 14.11 o 3 6 3 6790.04 7016.35 317.57 o 0 0 4 19321.32 16986.88 525.22 o 1 0 4 17659.62 16235.04 296.76 o 2 0 4 286.14 294.24 22.63 o 3 0 4 2338.54 2366.83 79.51 o 4 0 4 5697.09 5681.93 116.98 o 5 0 4 13898.02 13812.59 224.72 o 6 0 4 2687.85 2750.22 145.91 o 7 0 4 3.77 25.43 25.53 o 8 0 4 734.90 651.08 47.30 o 1 1 4 8483.30 8064.14 102.10 o 2 1 4 6408.07 6388.62 89.18 o 3 1 4 9727.91 9847.53 132.92 o 4 1 4 2126.62 2157.96 36.60 o 5 1 4 1047.95 1086.12 27.22 o 6 1 4 2381.32 2397.74 52.07 o 7 1 4 9544.03 9836.67 177.36 o 8 1 4 1133.20 1167.81 43.21 o 9 1 4 638.78 678.83 69.50 o 0 2 4 3854.24 3806.27 73.63 o 1 2 4 10285.30 10091.07 112.00 o 2 2 4 3.67 12.96 3.31 o 3 2 4 1652.05 1711.67 34.71 o 4 2 4 1552.42 1557.93 41.71 o 5 2 4 9553.98 9761.33 170.14 o 6 2 4 612.38 628.29 24.97 o 7 2 4 1.61 22.53 11.04 o 8 2 4 488.44 526.33 37.23 o 1 3 4 4903.79 4918.82 67.59 o 2 3 4 2913.29 2955.13 49.89 o 3 3 4 6634.65 6691.45 127.12 o 4 3 4 954.18 993.44 35.59 o 5 3 4 777.39 771.30 36.48 o 6 3 4 1414.95 1419.55 40.07 o 7 3 4 7061.58 7102.35 161.34 o 8 3 4 614.82 651.58 71.65 o 0 4 4 6197.99 6171.23 121.93 o 1 4 4 7324.13 7369.43 98.34 o 2 4 4 142.81 143.02 13.01 o 3 4 4 1324.27 1340.06 43.90 o 4 4 4 2672.75 2593.94 68.27 o 5 4 4 7517.77 7533.65 150.89 o 6 4 4 1403.37 1375.16 64.55 o 7 4 4 2.60 8.23 14.23 o 1 5 4 3011.61 3178.20 73.11 o 2 5 4 3190.79 3214.63 75.00 o 3 5 4 4687.62 4541.67 122.57 o 4 5 4 969.02 855.66 59.36 o 0 6 4 1624.57 1742.80 95.75 o 1 6 4 3329.56 3319.11 112.48 o 2 6 4 24.46 22.77 25.60 o 1 0 5 2768.08 2712.82 83.72 o 2 0 5 12798.15 11980.67 228.42 o 3 0 5 2323.48 2355.93 61.45 o 4 0 5 2033.31 1908.80 53.79 o 5 0 5 16.11 13.12 6.38 o 6 0 5 5182.33 5297.98 153.41 o 7 0 5 892.28 975.30 54.15 o 8 0 5 3352.84 3615.89 149.75 o 0 1 5 16137.34 14285.02 232.11 o 1 1 5 2190.59 2151.86 40.61 o 2 1 5 541.65 510.14 25.49 o 3 1 5 558.24 589.78 28.33 o 4 1 5 9831.82 9852.43 136.72 o 5 1 5 4256.52 4298.06 78.68 o 6 1 5 3537.29 3625.48 71.93 o 7 1 5 5.77 23.18 12.82 o 8 1 5 2050.49 2113.84 63.56 o 1 2 5 5195.58 5104.77 67.90 o 2 2 5 14168.39 13994.05 206.18 o 3 2 5 6591.58 6325.37 104.01 o 4 2 5 2523.25 2565.72 60.92 o 5 2 5 29.82 26.84 8.41 o 6 2 5 5208.22 5403.40 98.80 o 7 2 5 2265.06 2331.59 75.97 o 8 2 5 3854.77 3882.14 187.20 o 0 3 5 12222.41 11815.84 201.94 o 1 3 5 2576.88 2571.80 45.83 o 2 3 5 445.81 416.96 18.36 o 3 3 5 562.37 559.11 27.00 o 4 3 5 7705.17 7740.75 148.83 o 5 3 5 4073.55 4136.84 154.20 o 6 3 5 3001.65 3055.83 75.57 o 7 3 5 1.06 1.82 9.90 o 1 4 5 1410.00 1405.45 33.41 o 2 4 5 7142.86 7036.62 145.14 o 3 4 5 1753.37 1713.71 62.31 o 4 4 5 1202.95 1209.56 44.38 o 5 4 5 5.13 9.73 9.68 o 6 4 5 3225.35 3353.61 88.46 o 0 5 5 6048.89 6202.56 149.58 o 1 5 5 776.31 852.82 39.14 o 2 5 5 211.97 285.92 34.48 o 3 5 5 224.85 229.19 34.12 o 4 5 5 4206.21 4042.17 118.09 o 1 6 5 1172.75 1210.26 119.80 o 0 0 6 18203.29 16419.23 502.62 o 1 0 6 507.11 513.47 25.87 o 2 0 6 2009.44 1992.15 57.46 o 3 0 6 20.79 24.72 7.92 o 4 0 6 10113.95 9674.66 194.93 o 5 0 6 339.47 367.99 24.70 o 6 0 6 4014.69 4293.89 135.77 o 7 0 6 1.80 7.46 15.79 o 8 0 6 1895.98 1873.19 120.56 o 1 1 6 31.11 34.17 6.31 o 2 1 6 17810.15 17070.88 227.08 o 3 1 6 119.20 138.01 16.63 o 4 1 6 2692.92 2719.92 51.34 o 5 1 6 37.07 47.03 10.04 o 6 1 6 4687.04 4886.36 105.32 o 7 1 6 42.01 24.61 11.48 o 8 1 6 4874.78 5369.42 233.47 o 0 2 6 20468.34 19349.46 388.57 o 1 2 6 101.20 121.14 10.93 o 2 2 6 2135.95 2077.41 47.53 o 3 2 6 134.12 152.46 13.47 o 4 2 6 10981.63 10905.73 222.06 o 5 2 6 59.21 66.41 11.66 o 6 2 6 4774.42 4996.14 106.93 o 7 2 6 41.27 51.54 16.82 o 1 3 6 2.52 9.89 5.55 o 2 3 6 14025.11 14050.95 196.42 o 3 3 6 275.11 289.97 28.49 o 4 3 6 2377.76 2367.12 64.86 o 5 3 6 30.00 37.17 11.87 o 6 3 6 3958.79 3951.18 107.77 o 7 3 6 0.63 -1.37 13.65 o 0 4 6 10617.44 10919.32 276.79 o 1 4 6 118.15 130.73 16.66 o 2 4 6 1028.20 1057.91 40.50 o 3 4 6 7.74 20.90 10.13 o 4 4 6 6130.95 6150.54 131.87 o 5 4 6 108.67 124.44 22.07 o 1 5 6 27.87 32.57 14.71 o 2 5 6 7247.85 7463.88 179.50 o 3 5 6 0.51 45.38 45.00 o 1 0 7 1627.01 1651.27 53.70 o 2 0 7 15343.32 14249.30 277.46 o 3 0 7 2680.55 2569.34 72.23 o 4 0 7 2125.69 1921.60 59.86 o 5 0 7 197.34 230.67 45.73 o 6 0 7 3809.89 3682.99 126.89 o 7 0 7 2276.83 2271.27 97.45 o 0 1 7 7957.38 7400.04 159.49 o 1 1 7 3012.36 2873.59 55.26 o 2 1 7 555.22 543.84 21.71 o 3 1 7 425.19 401.64 19.12 o 4 1 7 8604.04 8395.56 137.62 o 5 1 7 2547.35 2502.48 64.27 o 6 1 7 2754.48 2876.34 92.70 o 7 1 7 9.50 45.15 17.60 o 1 2 7 1097.26 1073.46 33.61 o 2 2 7 7068.71 7025.23 120.56 o 3 2 7 1757.52 1722.36 44.83 o 4 2 7 694.78 799.60 39.15 o 5 2 7 188.88 208.09 20.28 o 6 2 7 2278.71 2432.19 68.03 o 7 2 7 1711.53 1892.06 127.34 o 0 3 7 4789.70 4764.82 144.50 o 1 3 7 2063.29 2154.62 53.15 o 2 3 7 289.00 250.51 19.16 o 3 3 7 319.66 349.69 25.45 o 4 3 7 5614.73 5905.84 126.30 o 5 3 7 1869.13 1798.30 65.62 o 6 3 7 1704.90 1804.68 104.11 o 1 4 7 908.96 934.07 34.24 o 2 4 7 7883.88 7834.02 179.40 o 3 4 7 1567.75 1605.58 80.31 o 4 4 7 1209.95 1340.69 56.45 o 5 4 7 118.76 129.21 50.08 o 0 5 7 4715.27 4899.19 159.24 o 1 5 7 1402.29 1393.78 103.31 o 0 0 8 2683.27 2636.76 134.90 o 1 0 8 6095.58 5583.45 131.10 o 2 0 8 523.73 485.84 31.46 o 3 0 8 1503.50 1403.82 63.74 o 4 0 8 1175.04 1196.44 48.02 o 5 0 8 8230.51 8385.56 320.31 o 6 0 8 531.59 546.05 47.29 o 1 1 8 4504.12 4291.57 76.36 o 2 1 8 2796.81 2822.50 57.30 o 3 1 8 6346.81 5942.17 107.37 o 4 1 8 384.47 398.02 22.91 o 5 1 8 164.66 194.15 20.06 o 6 1 8 781.01 778.15 79.01 o 0 2 8 5195.19 4899.94 150.12 o 1 2 8 3452.02 3521.45 74.53 o 2 2 8 815.63 786.83 37.60 o 3 2 8 1043.08 998.30 34.68 o 4 2 8 2192.99 2244.07 74.24 o 5 2 8 5179.99 5516.16 136.20 o 6 2 8 1265.89 1423.11 59.40 o 1 3 8 3023.22 3128.75 99.57 o 2 3 8 2735.51 2753.40 80.47 o 3 3 8 4338.57 4350.54 117.97 o 4 3 8 457.03 463.66 45.67 o 5 3 8 136.95 159.69 30.67 o 0 4 8 1889.87 2262.10 97.20 o 1 4 8 3492.81 3738.80 82.95 o 2 4 8 308.66 317.52 34.94 o 3 4 8 934.10 920.14 91.05 o 1 0 9 3848.42 3616.25 98.65 o 2 0 9 0.41 5.31 9.34 o 3 0 9 5260.81 5222.29 158.67 o 4 0 9 18.89 25.63 12.11 o 5 0 9 138.81 174.08 72.27 o 0 1 9 55.54 70.02 22.44 o 1 1 9 6334.70 6016.82 111.70 o 2 1 9 83.57 69.97 10.80 o 3 1 9 1038.23 1067.25 35.93 o 4 1 9 3.96 19.61 21.65 o 5 1 9 7481.37 7882.71 182.61 o 1 2 9 5197.40 5130.71 101.06 o 2 2 9 0.50 28.07 13.22 o 3 2 9 8198.71 8178.13 144.42 o 4 2 9 8.55 13.87 12.97 o 5 2 9 92.96 104.36 28.51 o 0 3 9 44.66 74.24 37.89 o 1 3 9 5860.77 5777.58 112.91 o 2 3 9 64.63 61.03 13.30 o 3 3 9 957.15 1057.63 55.00 o 1 4 9 2437.88 2673.51 141.21 o 0 0 10 596.63 603.13 67.68 o 1 0 10 4164.13 3932.41 262.68 o 2 0 10 50.05 68.17 16.22 o 3 0 10 1029.33 1033.87 48.76 o 4 0 10 1266.18 1200.37 54.30 o 1 1 10 2347.19 2299.09 67.00 o 2 1 10 2074.07 2111.82 56.81 o 3 1 10 3846.12 3883.34 84.92 o 4 1 10 253.90 301.57 31.04 o 0 2 10 1524.34 1548.01 88.17 o 1 2 10 2359.63 2432.71 71.33 o 2 2 10 132.13 140.24 17.97 o 3 2 10 723.46 687.95 72.03 o 1 3 10 1633.60 1638.76 118.28 o 2 3 10 2008.96 2092.62 130.42 o