# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_taoi2 _shelx_title ' TaOI2 ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 535.05 _exptl_crystal_F_000 748.00 _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 52806.98 49272.16 1797.30 o 4 0 0 1161.48 260.21 2047.54 o 6 0 0 170868.16 167150.27 2858.35 o 8 0 0 136043.81 136549.61 2565.64 o 10 0 0 3017.90 1358.42 2116.28 o 12 0 0 17242.75 18930.03 1391.18 o 14 0 0 43174.22 45086.57 1543.03 o 16 0 0 12405.42 7354.13 3778.32 o 1 1 0 215290.19 217539.70 2640.64 o 3 1 0 5095.82 5379.54 1471.50 o 5 1 0 18389.81 17842.04 888.22 o 7 1 0 180840.05 181424.13 2866.51 o 9 1 0 22356.92 22443.40 2063.46 o 11 1 0 1364.43 -3974.68 3895.58 o 13 1 0 33193.31 31369.07 1471.38 o 15 1 0 21943.44 23573.27 2463.41 o 17 1 0 6775.93 4300.43 3722.61 o 0 2 0 275945.47 274032.28 3591.27 o 2 2 0 32387.28 32694.00 1026.16 o 4 2 0 239.21 1847.55 1626.17 o 6 2 0 110125.46 104624.77 5122.50 o 8 2 0 93570.62 89127.16 6277.61 o 10 2 0 2803.94 3751.33 2981.06 o 12 2 0 13658.16 16161.66 1530.01 o 14 2 0 33551.75 34142.30 1516.51 o 1 3 0 95209.77 88459.88 6225.23 o 3 3 0 418.43 -664.33 2374.85 o 5 3 0 12350.07 13673.14 2845.56 o 7 3 0 93125.35 85280.38 6445.86 o 9 3 0 14565.15 11953.60 2036.50 o 11 3 0 1608.07 934.66 2119.20 o 13 3 0 20942.96 17938.97 3202.71 o 0 4 0 100751.28 97065.93 9227.85 o 2 4 0 15085.85 14191.60 2149.48 o 4 4 0 382.12 2793.79 1960.32 o 6 4 0 46341.84 46604.94 4213.18 o 8 4 0 41815.61 42511.79 3360.02 o -16 0 1 11933.32 9504.18 2417.06 o -14 0 1 18589.33 16212.60 5482.35 o -12 0 1 26281.93 25334.35 3727.48 o -10 0 1 10562.98 11367.51 2272.93 o -8 0 1 45.02 -82.74 2680.84 o -6 0 1 43235.52 40927.63 1124.67 o -4 0 1 4507.73 1692.66 2040.01 o -2 0 1 1448.87 1.77 1791.69 o 0 0 1 5147.60 3082.51 1571.88 o 2 0 1 169.94 907.14 1921.21 o 4 0 1 29968.30 28652.43 966.10 o 6 0 1 19370.37 18036.45 921.26 o 8 0 1 12578.20 13906.29 1042.66 o 10 0 1 1301.56 -478.71 2120.74 o 12 0 1 46177.74 47093.36 1586.51 o 14 0 1 222.26 -4636.72 3181.21 o 16 0 1 7803.64 10666.91 3248.72 o -17 1 1 10271.06 13569.33 1944.00 o -15 1 1 155.31 1036.28 3060.93 o -13 1 1 39402.34 41663.28 2711.02 o -11 1 1 122.31 -1573.45 2618.65 o -9 1 1 12447.89 14040.32 2355.41 o -7 1 1 15619.10 15312.74 956.91 o -5 1 1 18158.84 17278.28 867.63 o -3 1 1 22.18 1029.88 1669.11 o -1 1 1 3186.94 4047.64 1436.24 o 1 1 1 197.32 -1205.14 1654.10 o 3 1 1 3666.08 1182.82 1773.95 o 5 1 1 36828.48 36805.70 2848.67 o 7 1 1 99.88 -2584.87 1889.85 o 9 1 1 8326.56 8716.00 2123.36 o 11 1 1 27590.98 26460.53 3289.64 o 13 1 1 15046.20 9545.78 3556.70 o 15 1 1 10495.27 12752.11 3362.29 o -16 2 1 8632.80 7698.83 3789.26 o -14 2 1 13741.59 10711.49 3516.41 o -12 2 1 18916.14 18822.32 1732.62 o -10 2 1 6872.12 3891.99 2729.92 o -8 2 1 48.60 1003.67 2831.25 o -6 2 1 26623.04 25676.72 1171.36 o -4 2 1 2885.62 2559.80 1650.81 o -2 2 1 994.23 1863.89 2616.22 o 0 2 1 2998.21 2073.70 1614.55 o 2 2 1 213.27 -686.07 2513.92 o 4 2 1 18243.48 19202.65 1130.75 o 6 2 1 12665.26 14562.50 1528.30 o 8 2 1 7938.60 8914.37 1189.64 o 10 2 1 1049.95 -1581.32 3940.14 o 12 2 1 33657.30 35331.60 3553.03 o 14 2 1 127.69 2387.57 3210.90 o -13 3 1 21792.84 25860.16 5224.16 o -11 3 1 142.75 848.86 2818.35 o -9 3 1 5328.11 5199.44 2928.30 o -7 3 1 7813.90 5671.92 2713.13 o -5 3 1 8775.30 9870.99 1207.74 o -3 3 1 99.55 -4170.52 2474.52 o -1 3 1 1718.26 3411.38 1832.65 o 1 3 1 262.34 995.99 2178.36 o 3 3 1 2106.22 5106.03 2089.75 o 5 3 1 17336.44 18132.35 1441.63 o 7 3 1 17.78 -2375.37 4503.41 o 9 3 1 3574.76 417.20 2996.19 o 11 3 1 15262.43 15805.92 2303.59 o -8 4 1 62.57 -3312.34 6253.16 o -6 4 1 10220.39 11126.71 2262.63 o -4 4 1 1362.16 -2046.06 3920.10 o -2 4 1 525.96 678.43 2667.53 o 0 4 1 1272.99 445.03 3618.60 o 2 4 1 208.50 2414.05 2625.46 o 4 4 1 7227.11 7992.96 2062.93 o 6 4 1 5193.21 6966.02 2015.07 o -18 0 2 13354.76 13194.78 2645.94 o -16 0 2 5366.29 14602.87 6549.99 o -14 0 2 7426.99 6920.70 4259.29 o -12 0 2 80073.98 71915.47 5376.87 o -10 0 2 34777.41 31300.18 2553.97 o -8 0 2 1903.43 1466.25 1916.83 o -6 0 2 101706.40 99624.45 2040.46 o -4 0 2 274868.69 278822.19 4894.19 o -2 0 2 189.65 -879.41 1713.99 o 0 0 2 1679.40 3430.12 1740.33 o 2 0 2 286280.97 281708.88 3178.95 o 4 0 2 71098.27 61076.11 4928.67 o 6 0 2 1412.78 -1693.49 2014.72 o 8 0 2 41807.54 40453.77 1872.22 o 10 0 2 64573.35 63358.37 3162.85 o 12 0 2 5615.39 8317.93 3085.08 o 14 0 2 6422.43 7752.37 3342.33 o 16 0 2 10658.04 12239.66 2468.60 o -17 1 2 9634.80 9072.67 3542.20 o -15 1 2 1707.79 2425.63 3080.17 o -13 1 2 27472.60 25976.54 2052.60 o -11 1 2 71017.41 69435.89 1887.36 o -9 1 2 212.14 -6.64 2504.09 o -7 1 2 1943.88 3802.93 1226.58 o -5 1 2 211838.38 218812.88 3224.10 o -3 1 2 53914.65 56257.58 1319.98 o -1 1 2 19497.46 19531.29 864.29 o 1 1 2 77429.13 89700.95 7297.05 o 3 1 2 185504.05 193914.98 8775.83 o 5 1 2 433.27 2153.69 1743.46 o 7 1 2 1466.38 2668.02 1968.12 o 9 1 2 68266.04 66407.89 4839.19 o 11 1 2 20053.42 24478.37 3815.98 o 13 1 2 2254.33 7448.66 2696.72 o 15 1 2 9552.75 10909.24 3532.05 o -16 2 2 4591.45 2894.86 3654.61 o -14 2 2 6258.34 9651.28 3189.76 o -12 2 2 59170.54 58486.50 3272.65 o -10 2 2 25572.56 26011.35 1217.95 o -8 2 2 827.86 1192.61 2364.97 o -6 2 2 67010.52 68124.09 2285.92 o -4 2 2 166309.38 172005.20 7852.29 o -2 2 2 245.13 -71.15 1422.74 o 0 2 2 1946.67 2240.10 1662.97 o 2 2 2 173795.64 183333.84 9696.32 o 4 2 2 47741.20 48905.67 2214.25 o 6 2 2 591.32 2003.10 4464.49 o 8 2 2 30592.84 32039.17 1612.33 o 10 2 2 48065.84 48227.04 2952.96 o 12 2 2 4815.01 9221.34 4158.33 o 14 2 2 5398.25 8412.69 2445.65 o -13 3 2 17434.22 15441.51 5389.95 o -11 3 2 40756.54 38757.27 1531.47 o -9 3 2 505.33 650.70 3060.85 o -7 3 2 2214.70 4029.74 2533.03 o -5 3 2 102560.20 102998.02 4339.81 o -3 3 2 28801.89 27542.81 1176.29 o -1 3 2 4335.01 1864.96 2415.41 o 1 3 2 39544.63 40125.48 1299.59 o 3 3 2 90675.46 96187.73 3036.31 o 5 3 2 896.47 3860.63 2301.66 o 7 3 2 1621.71 4030.14 3221.02 o 9 3 2 39211.92 38868.80 1614.36 o 11 3 2 13028.57 10932.38 3366.04 o -8 4 2 109.76 144.35 855.03 o -6 4 2 29223.62 26814.36 1548.99 o -4 4 2 65313.59 63452.36 2089.23 o -2 4 2 632.65 2636.76 2260.98 o 0 4 2 1833.83 8242.90 2874.98 o 2 4 2 68168.28 68401.82 2134.65 o 4 4 2 21607.21 20982.24 1954.09 o 6 4 2 108.89 1128.89 3629.48 o -18 0 3 43142.65 41198.65 5410.95 o -16 0 3 14310.10 7210.70 4850.91 o -14 0 3 3234.02 3547.56 5272.92 o -12 0 3 26255.60 26133.95 4732.26 o -10 0 3 79750.65 73602.68 3716.00 o -8 0 3 6220.36 5175.85 1820.90 o -6 0 3 11324.05 9811.95 1024.86 o -4 0 3 53106.72 53584.45 1890.27 o -2 0 3 35657.95 40089.59 2455.83 o 0 0 3 57188.00 55568.45 1897.67 o 2 0 3 28278.22 26502.28 2458.56 o 4 0 3 1106.63 558.93 3290.15 o 6 0 3 47678.25 46217.58 3900.66 o 8 0 3 66351.17 59564.10 5404.17 o 10 0 3 285.26 2953.81 4416.43 o 12 0 3 781.49 6451.93 3163.18 o 14 0 3 47132.50 48806.17 2068.10 o -17 1 3 39260.44 42030.92 5164.88 o -15 1 3 295.80 488.13 3366.35 o -13 1 3 85.38 421.61 3389.79 o -11 1 3 62170.77 60010.66 1737.62 o -9 1 3 24908.12 24911.77 1161.18 o -7 1 3 640.55 250.01 1180.09 o -5 1 3 24148.03 29024.84 3244.06 o -3 1 3 30651.61 32973.47 3476.70 o -1 1 3 27883.90 32615.42 3360.02 o 1 1 3 41552.79 46424.24 4328.99 o 3 1 3 2808.22 3562.89 1686.78 o 5 1 3 6459.98 6253.92 1950.49 o 7 1 3 75566.50 73854.31 2706.98 o 9 1 3 12267.79 14445.86 1627.47 o 11 1 3 2847.48 4232.02 2746.90 o 13 1 3 20056.42 19503.89 1740.30 o -16 2 3 11451.66 11006.21 3590.74 o -14 2 3 1955.23 414.21 3231.25 o -12 2 3 19791.58 18708.35 2791.47 o -10 2 3 57146.33 55250.36 4407.32 o -8 2 3 4918.71 2391.64 2550.63 o -6 2 3 8305.95 9360.67 1684.70 o -4 2 3 35299.79 40242.52 3121.38 o -2 2 3 24159.31 25572.47 2195.55 o 0 2 3 37921.89 39977.00 3211.73 o 2 2 3 19679.99 23642.96 2943.15 o 4 2 3 1133.34 3126.30 2233.66 o 6 2 3 34552.58 36466.26 1296.78 o 8 2 3 48645.95 51236.42 1666.33 o 10 2 3 128.07 2407.36 2807.41 o 12 2 3 810.55 5806.00 5809.87 o -13 3 3 158.89 -3857.14 3349.80 o -11 3 3 35488.82 36510.14 1552.06 o -9 3 3 15079.98 15429.66 1415.77 o -7 3 3 935.64 734.30 2767.45 o -5 3 3 13984.01 14174.42 1695.94 o -3 3 3 17368.24 14799.79 1607.78 o -1 3 3 16038.96 15020.05 1207.59 o 1 3 3 22550.31 23345.31 3888.92 o 3 3 3 2425.02 6990.35 2321.83 o 5 3 3 4680.49 6777.23 2756.63 o 7 3 3 42322.46 45865.52 2278.94 o 9 3 3 7989.90 9554.51 3244.75 o -6 4 3 4589.73 1214.78 3202.47 o -4 4 3 15701.43 16557.71 3980.56 o -2 4 3 11457.48 7890.99 2379.94 o 0 4 3 16885.87 17115.24 2455.70 o 2 4 3 9474.78 6727.80 3206.28 o 4 4 3 1171.71 1983.75 2993.17 o -16 0 4 17917.35 13415.63 4985.99 o -14 0 4 619.73 1288.34 8314.03 o -12 0 4 1120.45 -2327.04 2907.21 o -10 0 4 60370.74 57131.30 1874.18 o -8 0 4 42607.74 44489.59 2931.33 o -6 0 4 22686.75 23456.15 868.79 o -4 0 4 9790.54 9211.18 911.93 o -2 0 4 162546.75 168273.73 2823.10 o 0 0 4 215.44 -2319.92 1827.90 o 2 0 4 11381.21 10389.97 1537.29 o 4 0 4 58627.96 50304.99 4424.42 o 6 0 4 31955.33 27762.15 4251.92 o 8 0 4 1573.25 -5969.73 3218.47 o 10 0 4 2832.16 1509.02 3225.52 o 12 0 4 11048.64 13657.65 1759.92 o -17 1 4 9467.12 7574.35 3632.40 o -15 1 4 9872.62 9152.31 3281.75 o -13 1 4 2569.15 2684.62 4900.16 o -11 1 4 6662.66 10231.35 1453.78 o -9 1 4 81934.73 81408.28 2126.79 o -7 1 4 106.63 -2099.68 1912.77 o -5 1 4 13813.24 17036.64 1746.04 o -3 1 4 91762.93 91260.66 2158.85 o -1 1 4 54676.46 52721.20 3270.20 o 1 1 4 20932.29 27306.07 3114.51 o 3 1 4 3864.81 6306.19 1939.58 o 5 1 4 67522.24 69815.68 2071.06 o 7 1 4 1045.08 2103.21 1839.44 o 9 1 4 484.61 5680.54 4104.07 o 11 1 4 9856.63 12052.09 3325.74 o 13 1 4 4320.24 2594.89 3486.32 o -14 2 4 592.02 3360.94 3130.70 o -12 2 4 615.45 1131.33 3060.24 o -10 2 4 43687.96 46715.39 6735.02 o -8 2 4 30293.40 34355.20 3310.64 o -6 2 4 14064.78 16150.92 1484.20 o -4 2 4 7142.42 10671.41 2457.35 o -2 2 4 108298.27 105716.70 3365.38 o 0 2 4 268.73 -1044.80 4233.78 o 2 2 4 6924.08 9419.63 1119.91 o 4 2 4 41496.77 45858.58 4851.52 o 6 2 4 23484.61 22428.92 3185.46 o 8 2 4 922.83 2610.61 2736.69 o 10 2 4 2322.73 4449.42 4557.42 o -11 3 4 4389.66 2529.01 3029.17 o -9 3 4 44299.39 48215.59 7095.52 o -7 3 4 54.05 294.36 2648.79 o -5 3 4 5229.46 3255.04 3353.79 o -3 3 4 46679.07 43892.67 1417.51 o -1 3 4 28534.79 28874.44 5067.86 o 1 3 4 8366.47 5181.28 2917.82 o 3 3 4 2603.20 754.64 2782.96 o 5 3 4 36815.83 39286.23 1763.22 o 7 3 4 910.03 2038.58 2920.41 o -4 4 4 3722.58 3950.80 3377.50 o -2 4 4 43960.72 47574.10 5951.86 o 0 4 4 372.09 2650.52 2793.91 o -16 0 5 51221.47 49325.31 3248.92 o -14 0 5 49040.97 46516.13 3890.70 o -12 0 5 1120.82 2555.44 2867.72 o -10 0 5 24105.70 24311.48 3924.07 o -8 0 5 80746.47 93460.50 7591.38 o -6 0 5 35745.88 39744.81 3146.70 o -4 0 5 37421.70 38202.07 1081.71 o -2 0 5 35888.33 35513.81 1280.25 o 0 0 5 24012.43 24891.81 1389.45 o 2 0 5 78438.05 79503.10 2092.71 o 4 0 5 47018.47 42494.11 4898.68 o 6 0 5 520.01 -1586.48 3032.57 o 8 0 5 23547.18 27581.87 4306.13 o 10 0 5 66993.50 64191.53 6964.12 o -15 1 5 65564.62 67604.71 4698.16 o -13 1 5 8335.59 6867.85 3194.80 o -11 1 5 1538.01 3670.10 2878.03 o -9 1 5 51543.80 57546.41 8280.47 o -7 1 5 46445.91 53165.49 7370.42 o -5 1 5 21769.55 23166.70 4339.78 o -3 1 5 33503.70 33528.80 1329.60 o -1 1 5 17874.84 18074.01 1710.32 o 1 1 5 35851.49 39186.86 6336.26 o 3 1 5 73548.94 77302.49 9959.10 o 5 1 5 7400.73 8443.64 2933.19 o 7 1 5 1778.23 2636.55 2925.68 o 9 1 5 56942.94 59027.00 4277.86 o 11 1 5 26033.49 26953.86 3797.72 o -14 2 5 38526.17 40395.57 6557.55 o -12 2 5 1244.55 516.46 2979.60 o -10 2 5 18946.69 22512.05 5859.75 o -8 2 5 59946.80 68394.65 8745.23 o -6 2 5 27243.06 31793.49 3136.49 o -4 2 5 28108.30 31086.32 4523.90 o -2 2 5 26963.98 30032.07 4044.93 o 0 2 5 18707.63 19907.03 2866.94 o 2 2 5 58304.80 58377.76 1906.07 o 4 2 5 35887.42 41385.91 5003.01 o 6 2 5 680.76 3182.58 2819.03 o 8 2 5 19016.33 22948.12 7018.93 o -11 3 5 1715.85 5633.55 1934.61 o -9 3 5 31490.29 37290.07 5293.05 o -7 3 5 28668.35 32212.91 2545.23 o -5 3 5 14533.76 17106.33 3441.03 o -3 3 5 20840.36 19068.78 1617.07 o -1 3 5 12156.79 7775.46 3020.12 o 1 3 5 22610.93 23262.21 5896.72 o 3 3 5 43591.79 46484.28 6683.38 o 5 3 5 5690.92 681.62 4647.87 o -16 0 6 886.92 138.47 3298.51 o -14 0 6 12805.93 9464.33 2492.68 o -12 0 6 291.36 117.67 647.40 o -10 0 6 32089.39 33759.93 2984.81 o -8 0 6 9467.50 13998.99 3227.40 o -6 0 6 28152.47 32585.99 3181.03 o -4 0 6 36733.79 40027.26 1393.67 o -2 0 6 11265.90 5973.91 2661.12 o 0 0 6 39245.88 38349.43 1408.99 o 2 0 6 1.80 -2909.90 2797.71 o 4 0 6 24293.92 23738.95 2497.47 o 6 0 6 1316.29 -6617.89 3391.92 o 8 0 6 3836.04 9756.75 3247.58 o -15 1 6 2656.71 8498.03 2840.07 o -13 1 6 8550.64 6423.51 3854.05 o -11 1 6 18080.19 18161.35 1918.42 o -9 1 6 5204.44 5955.04 4193.85 o -7 1 6 42088.61 43926.82 5286.54 o -5 1 6 92.06 1783.78 4586.80 o -3 1 6 49054.65 50514.32 7007.04 o -1 1 6 7012.71 5835.91 2547.35 o 1 1 6 21445.15 20560.94 3134.81 o 3 1 6 16136.32 17762.59 3791.53 o 5 1 6 4886.01 3325.84 3205.63 o 7 1 6 7162.03 2087.06 3565.99 o 9 1 6 2.04 5208.69 4599.26 o -12 2 6 221.23 1208.23 3102.50 o -10 2 6 23212.31 26062.08 5616.49 o -8 2 6 6769.54 8066.35 3195.35 o -6 2 6 19893.36 23039.56 3600.90 o -4 2 6 25960.72 23123.08 1809.42 o -2 2 6 8000.31 8558.76 2842.74 o 0 2 6 27751.60 24656.28 7309.10 o 2 2 6 1.12 -7534.35 3026.83 o 4 2 6 17724.28 22239.55 5374.54 o 6 2 6 938.25 -2081.51 3130.62 o -9 3 6 2806.06 -716.00 3244.23 o -7 3 6 22157.09 22091.03 2472.50 o -5 3 6 54.89 -1464.45 3325.19 o -3 3 6 25724.32 18635.03 3360.39 o -1 3 6 3599.22 558.98 2959.55 o 1 3 6 11308.26 14397.33 1441.10 o -14 0 7 30051.20 35314.74 4396.38 o -12 0 7 52521.85 55529.66 4634.64 o -10 0 7 8628.30 8120.74 3285.29 o -8 0 7 16491.02 20828.67 2318.05 o -6 0 7 34818.82 39108.29 3145.46 o -4 0 7 27402.97 28535.45 2853.74 o -2 0 7 43789.33 42799.83 1924.80 o 0 0 7 19582.00 15640.67 3886.05 o 2 0 7 3701.64 1728.61 3248.31 o 4 0 7 42184.89 39475.95 1732.87 o 6 0 7 42196.21 40841.40 2251.39 o -13 1 7 51454.92 50154.67 7588.08 o -11 1 7 20603.41 19746.16 1925.22 o -9 1 7 5646.81 7248.72 3242.63 o -7 1 7 25605.80 23868.81 2172.49 o -5 1 7 25174.53 29130.87 10300.30 o -3 1 7 29641.43 27379.87 1880.19 o -1 1 7 34265.63 29823.42 5807.61 o 1 1 7 4735.99 3897.53 2823.30 o 3 1 7 12298.69 13083.78 3138.39 o 5 1 7 56877.24 55332.01 6312.40 o -10 2 7 7520.78 11147.78 3194.29 o -8 2 7 13600.81 15015.67 5353.63 o -6 2 7 27642.40 28790.86 2366.80 o -4 2 7 22118.44 23352.34 5560.95 o -2 2 7 34464.46 35650.89 4589.29 o 0 2 7 15973.41 14355.07 3196.56 o 2 2 7 3490.76 5650.24 3094.20 o -10 0 8 864.58 3376.26 3339.59 o -8 0 8 66598.77 68671.77 5425.36 o -6 0 8 4124.46 -532.30 3174.50 o -4 0 8 8423.28 7828.34 2019.96 o -2 0 8 28023.87 26574.46 1693.37 o 0 0 8 38775.88 32276.08 1649.52 o 2 0 8 890.69 2094.19 3252.03 o -9 1 8 26668.59 27612.88 1642.55 o -7 1 8 39945.83 41650.18 1681.75 o -5 1 8 5248.12 2743.20 3163.91 o -3 1 8 265.17 -2370.96 2937.07 o -1 1 8 54477.77 54776.51 6807.08 o 1 1 8 4881.78 8903.32 3115.84 o