# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' TG35 in C2/C (15)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 367.71 _exptl_crystal_F_000 1320.00 _reflns_d_resolution_high 0.8200 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 11.0553 _cell_length_b 6.7804 _cell_length_c 30.7272 _cell_angle_alpha 90.000 _cell_angle_beta 98.838 _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 4 0 0 58774.96 55896.55 2119.40 o 6 0 0 3329.53 3325.31 213.68 o 8 0 0 9544.30 8456.33 424.61 o 10 0 0 875.10 1075.55 80.68 o 12 0 0 2255.44 2122.33 108.74 o 3 1 0 9539.49 8870.88 59.04 o 5 1 0 1699.67 1745.71 32.79 o 7 1 0 1537.02 1495.25 60.78 o 9 1 0 7192.99 7256.35 108.81 o 11 1 0 614.10 832.24 68.82 o 13 1 0 1648.00 1461.95 94.54 o 0 2 0 412.49 468.58 26.60 o 2 2 0 1020.00 770.32 18.17 o 4 2 0 1882.43 1951.38 91.92 o 6 2 0 2859.74 2557.74 99.28 o 8 2 0 4279.17 4171.68 158.10 o 10 2 0 1607.78 2207.71 400.10 o 12 2 0 525.71 458.98 65.04 o 1 3 0 20795.02 19074.75 160.49 o 3 3 0 20631.97 21584.41 98.48 o 5 3 0 22653.19 21383.76 119.96 o 7 3 0 4542.95 4299.76 204.12 o 9 3 0 14248.83 14201.90 185.41 o 11 3 0 39.37 61.71 42.54 o 0 4 0 2742.23 2860.42 57.78 o 2 4 0 6373.20 6002.11 120.39 o 4 4 0 1749.60 1518.72 69.36 o 6 4 0 11372.36 11323.08 140.84 o 8 4 0 326.25 229.85 36.99 o 10 4 0 3086.42 3514.24 479.86 o 1 5 0 2077.15 2035.60 113.07 o 7 5 0 1427.26 1958.01 263.15 o 0 6 0 10836.01 11337.22 497.98 o 2 6 0 806.45 660.50 36.75 o 4 6 0 1567.25 5483.18 2189.91 o 6 6 0 1122.22 1223.75 91.87 o 8 6 0 71.06 791.05 273.63 o 1 7 0 102.07 1189.80 656.56 o 3 7 0 176.67 913.34 273.45 o 5 7 0 2276.10 2781.42 550.97 o 7 7 0 426.40 518.61 100.19 o -13 1 1 13.80 79.99 37.12 o -11 1 1 9180.40 9395.49 249.27 o -9 1 1 667.90 690.89 42.96 o -7 1 1 1937.63 1805.58 53.74 o -5 1 1 2700.74 2521.57 65.13 o -3 1 1 12988.69 13073.50 98.92 o 3 1 1 2361.52 2445.70 25.38 o 5 1 1 6444.97 6319.87 101.93 o 7 1 1 4188.12 3953.29 81.34 o 9 1 1 8025.73 7870.90 183.47 o 11 1 1 298.61 389.47 62.43 o 13 1 1 994.67 993.01 73.46 o -12 2 1 1991.81 2008.88 162.02 o -10 2 1 4389.60 4207.67 74.54 o -8 2 1 4787.32 4289.05 111.99 o -6 2 1 19045.14 19195.35 81.73 o -4 2 1 11036.79 11253.28 92.92 o -2 2 1 69070.27 70204.44 373.81 o 0 2 1 39706.89 39992.78 160.04 o 2 2 1 1409.91 1234.57 30.14 o 4 2 1 28374.33 29414.42 216.56 o 6 2 1 289.13 420.11 79.69 o 8 2 1 5615.42 5226.83 89.75 o 10 2 1 2123.56 2145.32 66.49 o 12 2 1 1628.60 1634.49 115.81 o -11 3 1 37.06 80.04 42.59 o -9 3 1 2063.08 2801.19 473.05 o -7 3 1 1037.35 1136.03 63.27 o -5 3 1 5843.08 5700.74 133.96 o -3 3 1 12925.32 13645.22 160.79 o -1 3 1 1689.53 1270.44 55.60 o 1 3 1 432.58 495.47 48.98 o 3 3 1 20113.84 21063.50 176.14 o 5 3 1 80.85 106.25 37.25 o 7 3 1 4067.69 4530.37 65.89 o 9 3 1 1723.69 2014.05 78.71 o 11 3 1 1887.94 1855.58 255.56 o -10 4 1 829.75 986.12 89.96 o -8 4 1 195.37 5091.68 1916.46 o -6 4 1 843.11 1192.12 116.22 o -4 4 1 7.47 118.08 26.74 o -2 4 1 10054.97 9908.14 204.38 o 0 4 1 1242.24 1280.60 27.75 o 2 4 1 2610.65 2431.09 83.14 o 4 4 1 9779.38 8712.74 97.86 o 6 4 1 591.53 1185.09 436.35 o 8 4 1 274.12 522.90 140.62 o 10 4 1 889.99 2563.26 1201.20 o -9 5 1 8743.40 8580.80 189.04 o -7 5 1 2734.23 3065.41 198.56 o -5 5 1 12243.76 12158.44 196.06 o -3 5 1 2940.13 2706.06 84.72 o -1 5 1 13534.64 12993.19 186.20 o 1 5 1 1714.68 1519.50 69.57 o 3 5 1 23159.26 22190.96 448.96 o 5 5 1 5207.59 4786.49 146.45 o 7 5 1 10406.63 10831.28 265.92 o 9 5 1 912.77 1131.18 176.43 o -8 6 1 27.83 166.96 48.79 o -6 6 1 4823.44 5163.44 498.95 o -4 6 1 178.70 203.13 31.62 o -2 6 1 1819.74 1934.74 157.52 o 0 6 1 12258.97 11942.34 131.84 o 2 6 1 134.33 297.72 35.41 o 4 6 1 11024.52 11960.00 611.02 o 6 6 1 340.45 924.15 291.14 o 8 6 1 1683.70 2206.58 332.52 o -7 7 1 32.59 2655.20 1471.89 o -5 7 1 3166.28 3127.41 456.13 o -3 7 1 22.34 2134.61 775.85 o -1 7 1 3108.38 3158.41 81.01 o 1 7 1 190.61 327.42 80.20 o 3 7 1 1999.38 2163.83 199.35 o 5 7 1 734.04 1085.13 334.96 o 7 7 1 347.94 976.35 445.43 o -2 8 1 3324.71 3845.50 321.90 o 0 8 1 3284.69 3304.71 115.94 o 2 8 1 4017.18 4320.58 125.64 o -12 0 2 1016.73 1065.95 84.87 o -10 0 2 1160.74 1114.94 81.97 o -8 0 2 83.05 135.17 67.86 o -6 0 2 35267.56 38686.69 249.45 o -4 0 2 9048.01 10344.82 111.89 o 4 0 2 23993.24 23534.97 555.76 o 6 0 2 31462.87 31448.80 960.20 o 8 0 2 18986.14 18727.29 753.85 o 10 0 2 8479.79 8479.45 223.77 o 12 0 2 5842.22 6020.48 163.69 o -13 1 2 29.53 102.48 38.25 o -11 1 2 2462.40 2509.47 82.50 o -9 1 2 2720.75 2627.88 75.43 o -7 1 2 5708.90 5794.27 126.81 o -5 1 2 2672.50 2276.03 66.77 o -3 1 2 61129.33 60574.47 104.99 o 3 1 2 261.25 294.31 20.67 o 5 1 2 3773.39 3718.58 59.18 o 7 1 2 3711.14 3291.15 107.79 o 9 1 2 233.76 353.06 34.94 o 11 1 2 1814.97 1699.68 78.89 o 13 1 2 634.16 530.70 62.91 o -12 2 2 85.11 147.78 54.83 o -10 2 2 2930.02 3043.28 84.75 o -8 2 2 107.81 262.40 35.67 o -6 2 2 16982.61 16247.20 135.55 o -4 2 2 2594.14 2177.94 37.33 o 0 2 2 41441.98 41660.79 87.95 o 2 2 2 46613.88 44901.69 124.13 o 4 2 2 942.04 961.20 51.36 o 6 2 2 9302.21 9286.85 130.52 o 8 2 2 618.67 527.54 63.54 o 10 2 2 11.48 1025.14 478.08 o 12 2 2 204.10 1192.12 501.13 o -11 3 2 1680.06 1735.82 91.52 o -9 3 2 2231.75 1996.07 109.70 o -7 3 2 19680.79 19127.98 99.19 o -5 3 2 169.48 178.16 41.01 o -3 3 2 899.93 776.71 27.78 o -1 3 2 21184.28 19785.75 100.18 o 1 3 2 82.05 109.28 20.21 o 3 3 2 67059.51 66116.91 364.81 o 5 3 2 3388.23 3086.51 99.54 o 7 3 2 28941.06 28992.19 118.05 o 9 3 2 25.29 1012.74 549.98 o 11 3 2 2553.77 2422.47 114.10 o -10 4 2 193.21 249.19 69.71 o -8 4 2 10777.32 11392.05 290.69 o -6 4 2 9040.41 8866.08 90.01 o -4 4 2 14320.57 15017.30 148.67 o -2 4 2 3603.62 3517.75 71.81 o 0 4 2 190.60 215.79 23.97 o 2 4 2 9015.51 8942.90 88.69 o 4 4 2 215.81 196.61 19.91 o 6 4 2 197.95 186.42 33.09 o 8 4 2 1248.50 1216.93 130.24 o 10 4 2 603.26 1192.14 440.09 o -9 5 2 516.25 2242.04 1126.79 o -7 5 2 1083.20 996.17 64.86 o -5 5 2 291.57 1154.15 407.57 o -3 5 2 2653.52 3090.07 176.43 o -1 5 2 1463.07 1430.02 40.66 o 1 5 2 341.45 624.53 80.80 o 3 5 2 141.85 684.46 174.03 o 5 5 2 68.00 3302.39 1210.65 o 7 5 2 515.21 5954.21 2774.62 o -8 6 2 931.93 1086.09 82.97 o -6 6 2 1594.23 3452.60 1327.38 o -4 6 2 225.40 219.09 40.53 o -2 6 2 1979.66 2418.66 255.82 o 0 6 2 233.43 336.42 35.31 o 2 6 2 4618.94 6810.11 1107.71 o 4 6 2 1136.13 2508.70 728.44 o 6 6 2 1069.81 2621.48 672.97 o 8 6 2 1350.03 1836.21 350.57 o -7 7 2 3755.06 3689.80 112.21 o -5 7 2 106.16 1168.52 610.04 o -3 7 2 3961.48 3967.52 226.04 o -1 7 2 80.42 1029.91 458.48 o 1 7 2 2931.49 2648.04 165.02 o 5 7 2 2.54 190.82 69.12 o -13 1 3 3466.41 3446.78 103.78 o -11 1 3 2073.45 1892.24 69.71 o -9 1 3 14327.66 14657.21 298.79 o -7 1 3 1449.46 1570.71 83.16 o -5 1 3 2736.47 2520.22 57.77 o -3 1 3 40242.52 41489.49 663.15 o 3 1 3 1718.72 1503.76 16.97 o 5 1 3 2182.84 1868.11 86.57 o 7 1 3 7640.68 7328.66 186.38 o 9 1 3 43.79 1927.18 864.22 o 11 1 3 1710.52 1658.86 76.06 o 13 1 3 149.90 127.97 61.93 o -12 2 3 2657.22 2547.56 93.23 o -10 2 3 1205.67 1183.75 74.71 o -8 2 3 10922.47 10771.51 164.12 o -6 2 3 1579.70 1710.37 92.40 o -4 2 3 34522.79 33356.63 95.31 o -2 2 3 43598.97 43552.60 550.45 o 0 2 3 103954.66 105043.57 898.61 o 2 2 3 7333.38 7045.22 55.25 o 4 2 3 1749.00 1760.30 79.95 o 6 2 3 14761.21 14266.52 159.64 o 8 2 3 1788.98 1805.33 65.83 o 10 2 3 1718.07 1867.96 63.17 o 12 2 3 779.49 834.98 64.49 o -11 3 3 7.30 69.75 41.59 o -9 3 3 1863.93 1797.42 151.32 o -7 3 3 6494.87 6380.38 107.27 o -5 3 3 8499.11 8088.48 95.31 o -3 3 3 3900.35 3325.53 111.26 o -1 3 3 827.42 875.81 53.47 o 1 3 3 4631.12 4595.68 50.72 o 3 3 3 3566.03 3416.94 101.63 o 5 3 3 3858.86 3788.62 129.16 o 7 3 3 6026.36 7338.03 604.77 o 9 3 3 2561.81 2522.86 79.05 o 11 3 3 635.44 2228.10 847.58 o -10 4 3 900.45 906.70 89.89 o -8 4 3 1186.83 3569.16 1366.53 o -6 4 3 2076.21 2051.19 54.80 o -4 4 3 843.46 1260.84 68.67 o -2 4 3 10347.27 9851.63 154.97 o 0 4 3 1191.18 1731.49 37.12 o 2 4 3 5045.64 4726.18 117.34 o 4 4 3 211.56 219.75 39.18 o 6 4 3 340.77 357.03 32.63 o 8 4 3 1254.96 1616.98 317.16 o 10 4 3 920.62 1087.19 303.81 o -9 5 3 1871.60 2150.36 381.90 o -7 5 3 4482.52 4465.31 117.81 o -5 5 3 54.02 210.85 41.57 o -3 5 3 21819.51 21387.91 159.37 o -1 5 3 1184.94 1109.14 34.84 o 1 5 3 24202.92 23581.51 489.80 o 3 5 3 6542.05 5731.03 131.06 o 5 5 3 12307.98 12628.24 224.50 o 7 5 3 1836.65 1714.69 123.90 o 9 5 3 2829.99 2865.57 177.64 o -8 6 3 196.87 1840.26 874.29 o -6 6 3 356.32 343.06 56.66 o -4 6 3 987.07 2430.07 727.71 o -2 6 3 3749.36 4156.02 173.41 o 0 6 3 42.66 118.02 31.84 o 2 6 3 18588.86 18380.87 390.38 o 4 6 3 70.72 798.17 259.45 o 6 6 3 3137.59 3446.35 416.94 o 8 6 3 2.53 959.29 304.72 o -7 7 3 216.73 2360.34 1245.03 o -5 7 3 99.82 1879.70 1026.25 o -3 7 3 1287.66 2294.52 425.96 o -1 7 3 3.26 318.75 172.40 o 1 7 3 285.67 2504.28 1050.25 o 3 7 3 2298.66 2914.85 351.03 o 5 7 3 139.00 830.73 314.47 o -2 8 3 3394.65 3475.53 100.87 o 0 8 3 3357.26 3333.35 296.22 o 2 8 3 2609.44 2969.21 410.86 o -12 0 4 275.40 248.85 74.28 o -10 0 4 1435.72 1228.25 75.86 o -8 0 4 1439.57 1390.71 63.72 o -6 0 4 9924.71 10605.88 225.61 o -4 0 4 114059.36 116599.78 2570.62 o 4 0 4 8392.15 8542.64 62.74 o 6 0 4 31257.48 29009.50 189.84 o 8 0 4 7550.00 7294.86 92.25 o 10 0 4 12086.74 11428.83 232.94 o 12 0 4 1236.94 1118.24 105.76 o -13 1 4 792.67 882.22 67.41 o -11 1 4 138.69 220.54 44.47 o -9 1 4 65.76 504.69 97.77 o -7 1 4 12619.16 12814.05 230.76 o -5 1 4 15864.07 15168.35 412.20 o -3 1 4 9885.15 10034.43 45.86 o 3 1 4 12.04 51.33 22.77 o 5 1 4 31252.42 29891.29 605.47 o 7 1 4 491.54 441.48 22.30 o 9 1 4 8833.12 8517.22 89.43 o 11 1 4 165.93 178.60 55.35 o -12 2 4 12.78 106.35 42.11 o -10 2 4 1301.97 1306.75 87.14 o -8 2 4 630.76 679.59 51.80 o -6 2 4 11503.66 11280.77 781.95 o -4 2 4 11076.44 10945.26 156.80 o -2 2 4 54709.88 53102.87 320.87 o 0 2 4 63921.79 63596.75 285.21 o 2 2 4 459.20 369.98 19.62 o 4 2 4 26816.95 27097.26 168.08 o 6 2 4 5673.98 5379.19 51.39 o 8 2 4 953.18 985.70 51.81 o 10 2 4 1179.91 1714.01 400.54 o 12 2 4 397.93 1228.83 433.89 o -11 3 4 301.14 247.45 47.33 o -9 3 4 10338.00 10412.60 412.02 o -7 3 4 321.71 436.96 45.04 o -5 3 4 7444.64 7230.69 104.48 o -3 3 4 4220.15 3741.63 72.44 o -1 3 4 1549.04 1208.86 24.55 o 1 3 4 17602.48 16300.51 217.22 o 3 3 4 6134.12 5720.82 49.15 o 5 3 4 18378.40 18374.87 261.30 o 7 3 4 6760.95 6701.84 218.07 o 9 3 4 8189.83 9033.89 1075.74 o 11 3 4 1638.47 1787.97 159.53 o -10 4 4 4045.88 4244.80 132.27 o -8 4 4 1493.99 1639.45 71.10 o -6 4 4 4215.72 4207.24 86.81 o -4 4 4 9388.28 9047.43 139.43 o -2 4 4 1039.63 848.06 27.26 o 0 4 4 47535.70 48137.13 134.69 o 2 4 4 225.99 242.77 22.97 o 4 4 4 7931.28 7202.16 69.77 o 6 4 4 168.10 115.91 26.37 o 8 4 4 449.10 819.17 280.95 o 10 4 4 473.19 1469.54 562.10 o -9 5 4 1266.72 1128.15 154.99 o -7 5 4 1757.24 1799.72 73.64 o -5 5 4 1372.11 1861.33 396.35 o -3 5 4 1743.03 1981.24 69.19 o 1 5 4 1585.49 1973.74 120.24 o 3 5 4 242.38 310.81 40.49 o 5 5 4 2050.07 6337.38 2683.24 o 7 5 4 2.19 1219.66 565.47 o -8 6 4 1586.17 1620.55 91.01 o -6 6 4 2164.07 2050.69 159.97 o -4 6 4 4303.53 4565.22 107.73 o -2 6 4 2137.51 2016.77 61.17 o 0 6 4 3376.28 4276.78 1086.30 o 2 6 4 26.47 4795.18 1807.66 o 4 6 4 476.06 423.98 48.45 o 6 6 4 1019.11 2400.46 674.16 o -7 7 4 198.76 231.22 97.73 o -5 7 4 2777.95 2816.54 224.63 o -3 7 4 485.55 750.17 66.45 o -1 7 4 3938.84 3721.14 124.41 o 1 7 4 1957.35 2351.78 280.06 o 3 7 4 2166.80 2835.07 428.41 o 5 7 4 1344.70 3081.98 777.44 o -2 8 4 96.46 1960.54 1002.07 o -13 1 5 1093.80 1057.21 68.75 o -11 1 5 2793.10 2873.19 97.18 o -9 1 5 16879.25 17362.94 171.32 o -7 1 5 22831.95 23680.41 443.81 o -5 1 5 9921.63 9432.87 180.55 o -3 1 5 20161.33 19838.97 148.19 o 3 1 5 33796.27 34703.83 264.21 o 5 1 5 17889.80 19142.57 358.71 o 7 1 5 1625.66 1549.44 82.22 o 9 1 5 73.73 4326.23 2030.66 o 11 1 5 1009.50 879.25 78.04 o -12 2 5 447.38 450.34 53.50 o -10 2 5 8834.21 8823.22 122.96 o -8 2 5 24.17 82.70 33.75 o -6 2 5 36911.84 35202.36 1569.18 o -4 2 5 7852.44 8390.87 160.43 o -2 2 5 7540.71 7180.92 57.71 o 0 2 5 5229.09 4787.34 76.11 o 2 2 5 22.40 50.01 10.96 o 4 2 5 32311.65 33051.71 388.93 o 6 2 5 2083.95 1941.29 39.40 o 8 2 5 4391.47 6186.42 996.43 o 10 2 5 1954.34 2006.46 302.30 o 12 2 5 1926.16 2444.71 564.09 o -11 3 5 55.07 92.99 44.23 o -9 3 5 1733.63 1970.40 74.80 o -7 3 5 2810.20 2712.65 82.35 o -5 3 5 327.33 409.19 51.62 o -3 3 5 0.42 89.45 16.15 o -1 3 5 520.85 535.02 19.27 o 1 3 5 5479.41 5120.91 71.73 o 3 3 5 2713.00 3143.62 87.89 o 5 3 5 18011.55 17978.86 212.81 o 7 3 5 921.94 962.95 70.42 o 9 3 5 2798.99 3371.01 308.19 o 11 3 5 57.88 2190.07 1059.51 o -10 4 5 1671.34 1838.10 113.33 o -8 4 5 50.73 84.77 47.52 o -6 4 5 7721.94 8018.51 587.39 o -4 4 5 3134.14 3352.01 58.51 o -2 4 5 4686.29 4458.26 113.78 o 0 4 5 15111.78 15777.05 154.31 o 2 4 5 7115.14 6370.13 116.34 o 4 4 5 1108.28 1076.89 46.86 o 6 4 5 501.85 500.37 72.96 o 8 4 5 31.89 1964.90 901.59 o 10 4 5 859.38 1191.68 317.20 o -9 5 5 2191.00 1715.49 104.46 o -7 5 5 182.38 1052.36 459.45 o -5 5 5 3844.99 3784.69 81.63 o -3 5 5 1648.65 1652.90 50.52 o -1 5 5 23806.61 22611.56 620.90 o 1 5 5 10137.14 9504.06 134.94 o 3 5 5 9521.08 9310.37 187.71 o 5 5 5 8615.46 8377.96 470.01 o 7 5 5 1606.28 2365.65 471.64 o 9 5 5 6205.20 6437.97 206.49 o -8 6 5 11.72 88.04 54.55 o -6 6 5 806.64 1846.12 746.84 o -4 6 5 3598.69 3812.65 386.61 o -2 6 5 489.05 2807.54 1145.10 o 0 6 5 10533.78 10085.26 129.48 o 2 6 5 282.07 346.46 31.86 o 4 6 5 128.99 289.60 71.95 o 6 6 5 34.36 772.05 324.80 o 8 6 5 4837.13 4194.55 240.39 o -7 7 5 271.66 2292.32 1252.77 o -5 7 5 478.57 583.66 75.00 o -1 7 5 10.81 2774.74 1126.11 o 1 7 5 1826.20 2257.33 302.32 o 5 7 5 2799.28 3420.71 433.17 o -2 8 5 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