# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' tg36xaf in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 371.08 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.8100 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 10.3985 _cell_length_b 6.7027 _cell_length_c 29.8923 _cell_angle_alpha 90.000 _cell_angle_beta 96.710 _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 44863.22 46882.47 215.99 o 6 0 0 8621.53 6967.89 52.18 o 8 0 0 2311.58 1914.39 64.27 o 10 0 0 60.28 68.33 73.53 o 12 0 0 1651.27 1479.44 99.79 o 3 1 0 52796.66 52035.86 306.84 o 5 1 0 25500.48 24629.84 194.22 o 7 1 0 25121.44 24659.82 345.22 o 9 1 0 2798.20 3168.26 85.02 o 11 1 0 620.78 632.80 60.79 o 0 2 0 19449.35 19431.03 35.19 o 2 2 0 22214.32 23351.93 245.25 o 4 2 0 18907.19 19139.66 89.14 o 6 2 0 976.49 2355.10 33.11 o 10 2 0 1047.99 1204.73 45.95 o 12 2 0 165.19 464.85 121.57 o 1 3 0 5044.95 5681.89 91.05 o 3 3 0 69.57 243.69 73.93 o 5 3 0 5380.54 5736.87 85.63 o 7 3 0 4414.85 4536.64 41.13 o 9 3 0 839.14 846.32 38.68 o 11 3 0 13.45 105.37 55.48 o 0 4 0 162.49 235.15 45.80 o 2 4 0 2627.92 3438.49 45.89 o 4 4 0 672.96 1392.32 95.12 o 6 4 0 1308.04 2008.96 52.72 o 10 4 0 14.00 316.40 58.22 o 1 5 0 1658.31 2046.72 131.06 o 3 5 0 1093.04 1923.93 63.64 o 5 5 0 475.29 826.79 49.17 o 7 5 0 2203.44 2234.25 35.84 o 9 5 0 43.18 71.84 43.08 o 0 6 0 24956.82 24588.65 188.80 o 2 6 0 6366.50 6396.33 82.58 o 4 6 0 4930.87 4589.73 57.53 o 6 6 0 1271.66 1411.80 85.74 o 8 6 0 246.67 405.08 58.61 o 1 7 0 233.28 421.26 70.95 o 3 7 0 2784.97 2668.85 79.87 o 5 7 0 1945.53 2267.96 93.57 o 0 8 0 4966.02 5221.09 157.52 o 2 8 0 4415.59 4052.01 222.61 o -11 1 1 152.15 303.93 61.36 o -9 1 1 2967.21 2800.48 66.43 o -7 1 1 2441.85 3733.36 118.65 o -5 1 1 746.36 1547.50 114.03 o -3 1 1 6386.88 7789.96 89.35 o 3 1 1 33915.82 35402.94 260.54 o 5 1 1 8620.34 9119.44 140.14 o 7 1 1 413.47 1192.39 247.61 o 9 1 1 2090.81 2454.54 55.13 o 11 1 1 241.80 490.00 60.67 o -12 2 1 628.39 711.59 88.15 o -10 2 1 1264.98 1063.82 59.69 o -8 2 1 290.32 495.24 35.89 o -6 2 1 7261.11 8258.86 238.06 o -2 2 1 35783.04 38682.45 196.14 o 0 2 1 10372.94 10869.92 110.90 o 2 2 1 44998.23 48644.54 146.04 o 4 2 1 5095.27 6343.42 209.97 o 6 2 1 21714.02 21226.06 69.11 o 8 2 1 8965.51 8588.97 144.93 o 10 2 1 1467.69 1604.57 48.72 o 12 2 1 45.80 243.53 72.81 o -11 3 1 0.59 95.20 45.46 o -9 3 1 306.70 339.22 36.34 o -7 3 1 162.80 418.19 39.80 o -5 3 1 55.71 858.92 154.43 o -3 3 1 1914.63 3418.01 694.69 o -1 3 1 13440.95 12051.02 108.68 o 1 3 1 21703.54 20731.39 128.17 o 3 3 1 2772.62 2387.86 22.89 o 5 3 1 11099.11 10395.67 47.51 o 7 3 1 751.89 698.39 60.92 o 9 3 1 100.93 209.28 36.00 o 11 3 1 693.83 703.20 70.60 o -10 4 1 564.64 604.53 47.08 o -8 4 1 35.18 584.50 52.69 o -6 4 1 3782.71 4824.34 122.17 o -4 4 1 10165.59 10465.67 79.05 o -2 4 1 20262.85 20303.21 152.50 o 0 4 1 1944.67 1818.12 22.16 o 2 4 1 15851.61 15581.51 42.60 o 4 4 1 12020.95 11522.43 120.58 o 6 4 1 14675.68 14655.60 109.43 o 8 4 1 10404.49 10528.73 93.16 o 10 4 1 2738.33 2971.07 73.54 o -9 5 1 735.25 632.47 56.65 o -7 5 1 307.40 427.71 31.03 o -5 5 1 38.24 298.45 52.13 o -3 5 1 3886.58 3757.19 60.19 o -1 5 1 6715.30 6458.28 127.29 o 1 5 1 13007.84 12239.31 125.15 o 3 5 1 16447.58 15645.98 53.05 o 5 5 1 2129.75 2266.20 32.39 o 7 5 1 39.03 167.56 35.94 o 9 5 1 449.89 457.34 44.94 o -8 6 1 130.82 153.81 56.24 o -6 6 1 1340.37 1372.94 52.98 o -4 6 1 1352.43 1462.75 60.92 o -2 6 1 56.06 416.21 56.48 o 0 6 1 1305.50 3044.50 457.06 o 2 6 1 73.92 615.12 176.59 o 4 6 1 1513.07 1957.01 44.28 o 6 6 1 4451.54 4478.14 58.78 o 8 6 1 2213.68 2027.97 65.05 o -5 7 1 528.05 601.83 72.63 o -3 7 1 184.80 437.40 76.71 o -1 7 1 464.41 510.70 71.57 o 1 7 1 1369.56 1155.58 72.68 o 3 7 1 186.22 429.05 104.41 o 5 7 1 152.68 469.33 129.13 o -2 8 1 183.23 475.25 84.25 o 0 8 1 693.39 1034.08 266.32 o 2 8 1 954.84 1246.04 165.90 o -12 0 2 254.63 280.78 91.59 o -10 0 2 1432.87 1204.68 76.67 o -8 0 2 992.36 785.42 50.90 o -6 0 2 8749.04 8732.78 52.77 o -4 0 2 2178.19 1835.04 23.30 o 4 0 2 43138.96 46931.64 76.41 o 6 0 2 21333.26 23090.80 408.91 o 8 0 2 860.40 864.10 60.73 o 10 0 2 32.06 133.77 69.03 o 12 0 2 1108.53 988.29 99.05 o -11 1 2 919.43 1031.00 59.99 o -9 1 2 3079.94 3239.19 68.07 o -7 1 2 612.03 1425.06 67.50 o -5 1 2 24.07 202.48 19.86 o -3 1 2 1822.97 2165.66 18.77 o 3 1 2 205.61 556.89 77.92 o 5 1 2 193.62 490.47 31.55 o 7 1 2 8699.18 8310.59 61.17 o 9 1 2 6369.75 6295.70 96.10 o 11 1 2 2269.90 1996.96 68.24 o -12 2 2 39.60 342.91 70.55 o -10 2 2 162.91 415.92 38.53 o -8 2 2 2022.62 2720.16 44.06 o -6 2 2 18600.30 20413.67 208.94 o -4 2 2 626.92 945.85 77.01 o 0 2 2 15165.71 17082.22 66.81 o 2 2 2 42400.87 43696.34 148.12 o 4 2 2 23953.38 24253.64 168.68 o 6 2 2 520.13 605.33 84.78 o 8 2 2 1149.73 1590.86 118.13 o 10 2 2 1022.77 1156.79 60.21 o 12 2 2 48.51 224.43 69.41 o -11 3 2 686.24 604.90 46.21 o -9 3 2 342.05 378.65 36.86 o -7 3 2 197.83 390.93 29.37 o -5 3 2 4287.15 4434.47 94.47 o -3 3 2 2266.62 4360.92 276.69 o -1 3 2 1233.10 1647.93 21.56 o 1 3 2 5.03 931.89 424.47 o 3 3 2 211.97 380.67 14.38 o 5 3 2 1045.29 1214.24 92.81 o 7 3 2 1121.11 1163.15 26.53 o 9 3 2 553.75 611.84 40.95 o 11 3 2 307.27 450.10 68.43 o -10 4 2 345.71 550.99 47.44 o -8 4 2 984.74 1377.30 65.75 o -6 4 2 3099.24 3276.44 34.03 o -4 4 2 3622.56 3987.35 61.58 o -2 4 2 1129.70 1728.55 31.04 o 0 4 2 622.98 1009.39 54.27 o 2 4 2 35.83 219.85 23.02 o 4 4 2 845.88 1136.36 80.75 o 6 4 2 541.01 975.48 107.83 o 8 4 2 420.40 791.68 138.04 o 10 4 2 610.23 752.20 82.39 o -9 5 2 907.74 824.72 52.64 o -7 5 2 162.54 264.12 40.84 o -5 5 2 1516.04 1596.60 41.70 o -3 5 2 1441.87 1867.24 64.60 o 1 5 2 673.24 1036.09 165.62 o 5 5 2 71.17 187.91 27.06 o 7 5 2 424.84 493.44 31.75 o 9 5 2 66.02 62.57 44.18 o -8 6 2 332.06 306.95 46.59 o -6 6 2 1519.98 1685.51 66.93 o -4 6 2 1407.04 1638.57 64.23 o -2 6 2 1267.74 1418.63 72.47 o 0 6 2 3279.17 3499.22 185.19 o 2 6 2 630.85 1354.53 53.19 o 4 6 2 964.09 1532.76 69.12 o 6 6 2 1220.01 1531.46 48.71 o 8 6 2 330.09 496.07 52.90 o -5 7 2 78.36 239.11 54.75 o -3 7 2 85.02 255.19 51.13 o -1 7 2 535.52 518.38 70.87 o 1 7 2 746.59 888.37 71.52 o 3 7 2 51.77 244.85 113.85 o 5 7 2 69.95 281.65 71.94 o -2 8 2 499.18 751.09 85.41 o 0 8 2 19.79 79.42 85.88 o 2 8 2 1207.02 1396.53 188.48 o -11 1 3 32.39 151.13 46.06 o -9 1 3 1735.71 2100.98 42.06 o -7 1 3 3379.67 3675.81 31.41 o -5 1 3 1028.80 1190.55 17.34 o -3 1 3 1541.38 1327.50 16.11 o 3 1 3 1111.38 2267.87 198.29 o 5 1 3 7248.92 8709.44 98.62 o 7 1 3 2627.24 2914.17 42.49 o 9 1 3 2.88 179.89 69.05 o 11 1 3 135.12 234.52 63.77 o -12 2 3 952.79 983.35 103.12 o -10 2 3 4337.60 4029.00 48.74 o -8 2 3 12805.16 12433.99 151.80 o -6 2 3 2169.74 3263.82 115.90 o -4 2 3 8316.77 7925.82 60.22 o -2 2 3 1290.05 2059.22 192.37 o 0 2 3 59307.09 61449.87 230.54 o 2 2 3 10827.30 11242.32 194.76 o 4 2 3 1160.70 1186.56 37.06 o 6 2 3 419.53 412.80 23.44 o 8 2 3 991.98 1197.38 52.49 o 10 2 3 1482.95 1452.52 61.14 o 12 2 3 272.35 485.18 99.45 o -11 3 3 992.49 846.11 47.18 o -9 3 3 194.35 313.51 38.81 o -7 3 3 3290.54 3356.67 53.05 o -5 3 3 21717.51 20944.25 100.74 o -3 3 3 64299.15 62376.61 126.78 o -1 3 3 10351.61 9875.91 33.78 o 1 3 3 1647.93 1461.22 66.41 o 3 3 3 7129.91 7248.11 36.84 o 5 3 3 57.56 138.27 29.69 o 7 3 3 3.62 40.45 23.52 o 9 3 3 2706.57 2582.80 134.71 o 11 3 3 8.61 144.96 70.03 o -10 4 3 2951.80 3037.15 66.68 o -8 4 3 8741.28 8800.23 112.48 o -6 4 3 5690.49 6087.33 115.09 o -4 4 3 4678.40 4937.43 83.04 o -2 4 3 2472.60 2704.98 45.89 o 0 4 3 14923.68 14936.17 37.70 o 2 4 3 5675.11 5490.21 32.16 o 4 4 3 3772.72 3952.38 75.69 o 6 4 3 437.39 913.83 61.03 o 8 4 3 2026.57 2091.50 45.03 o 10 4 3 2380.90 1913.21 78.43 o -9 5 3 100.62 200.05 51.56 o -7 5 3 2522.94 2476.03 58.70 o -5 5 3 5258.33 5424.21 45.31 o -3 5 3 6387.25 6623.02 49.93 o -1 5 3 11955.99 11116.19 46.93 o 1 5 3 945.94 1360.68 53.60 o 3 5 3 1709.90 2089.96 41.43 o 5 5 3 75.44 222.21 27.21 o 7 5 3 1662.05 1659.05 34.93 o 9 5 3 634.37 477.89 55.09 o -8 6 3 1080.80 1108.37 49.52 o -6 6 3 472.12 773.42 51.08 o -4 6 3 363.91 970.14 47.33 o -2 6 3 786.45 1618.94 125.18 o 0 6 3 659.07 1251.17 161.00 o 2 6 3 7407.09 7226.32 64.60 o 4 6 3 2845.72 2927.70 63.58 o 6 6 3 75.09 235.64 45.92 o 8 6 3 553.79 660.21 54.94 o -5 7 3 1009.94 1022.56 58.41 o -3 7 3 1087.98 1097.66 82.03 o -1 7 3 2.68 264.24 71.52 o 1 7 3 358.52 557.91 72.15 o 3 7 3 323.75 529.83 70.55 o 5 7 3 390.41 828.35 62.65 o -2 8 3 243.53 868.14 105.46 o 0 8 3 9.32 249.09 85.68 o 2 8 3 12.28 193.79 93.98 o -12 0 4 4.60 62.15 95.11 o -10 0 4 476.80 580.45 48.39 o -8 0 4 729.07 618.90 37.86 o -6 0 4 9685.67 10899.29 112.54 o -4 0 4 58381.93 58377.97 175.75 o 4 0 4 1353.61 1155.95 22.15 o 6 0 4 908.91 960.73 36.46 o 8 0 4 4673.84 4434.63 79.87 o 10 0 4 5652.68 5072.59 103.00 o 12 0 4 54.82 63.69 98.29 o -11 1 4 204.24 387.32 45.87 o -9 1 4 8028.61 8123.03 237.76 o -7 1 4 7166.62 7364.29 138.02 o -5 1 4 5892.02 5572.61 28.57 o -3 1 4 1585.45 1133.14 17.20 o 3 1 4 60153.09 59439.99 71.42 o 5 1 4 34749.34 34794.18 76.56 o 7 1 4 9469.67 9802.09 178.91 o 9 1 4 106.03 130.53 48.34 o 11 1 4 47.06 114.88 63.08 o -12 2 4 190.17 248.45 47.83 o -10 2 4 575.40 818.76 46.42 o -8 2 4 101.82 1012.19 91.55 o -6 2 4 7823.74 7614.08 80.67 o -4 2 4 6841.67 7632.46 128.41 o -2 2 4 60906.53 60490.35 114.19 o 0 2 4 90838.63 90869.73 313.18 o 2 2 4 1986.50 2107.74 59.52 o 4 2 4 563.92 1077.78 58.09 o 6 2 4 985.66 982.38 51.63 o 8 2 4 44.02 328.99 35.22 o 10 2 4 197.35 383.88 58.41 o 12 2 4 550.61 582.40 105.51 o -11 3 4 381.11 495.71 46.12 o -9 3 4 994.08 1139.27 39.25 o -7 3 4 778.30 1092.34 105.26 o -5 3 4 375.74 1005.31 29.89 o -3 3 4 253.07 1453.09 168.45 o -1 3 4 485.05 666.47 61.00 o 1 3 4 712.02 1336.57 70.46 o 3 3 4 4094.13 4665.73 51.74 o 5 3 4 1034.50 1026.08 20.71 o 7 3 4 64.09 44.79 24.65 o 9 3 4 14.22 429.62 46.72 o 11 3 4 326.18 387.49 70.72 o -10 4 4 60.61 369.30 46.63 o -8 4 4 835.53 1328.05 68.58 o -6 4 4 3801.65 3615.95 55.44 o -4 4 4 292.90 516.15 23.62 o -2 4 4 1496.18 1619.58 23.70 o 0 4 4 4186.03 4883.71 60.62 o 6 4 4 930.46 1439.60 41.71 o 8 4 4 96.53 481.89 68.07 o 10 4 4 186.79 36.61 119.30 o -9 5 4 742.51 766.78 53.63 o -7 5 4 12.49 205.94 48.27 o -5 5 4 1672.66 1930.19 36.61 o -3 5 4 5054.50 4868.72 45.95 o -1 5 4 2810.60 3729.76 49.26 o 1 5 4 4780.72 5005.42 66.11 o 3 5 4 11680.71 11462.26 79.82 o 5 5 4 2934.81 2946.03 33.70 o 7 5 4 1558.39 1583.02 34.69 o 9 5 4 278.87 266.33 55.08 o -8 6 4 71.03 157.12 46.99 o -6 6 4 2368.40 2093.04 56.88 o -4 6 4 7865.71 7238.58 98.57 o -2 6 4 10805.92 10527.49 310.21 o 0 6 4 7649.13 7326.89 99.45 o 2 6 4 7638.15 7112.26 97.64 o 4 6 4 1682.50 1947.62 51.33 o 6 6 4 133.10 378.44 80.89 o 8 6 4 959.52 956.83 54.74 o -5 7 4 1594.86 1603.36 60.35 o -3 7 4 1032.40 1151.08 71.39 o -1 7 4 4124.20 3581.76 169.02 o 1 7 4 5057.63 4730.17 91.23 o 3 7 4 5100.75 4975.98 68.62 o 5 7 4 5889.35 5853.46 78.37 o -2 8 4 6480.58 5956.51 238.55 o 0 8 4 5406.25 4927.20 108.10 o 2 8 4 973.46 1017.38 88.70 o -11 1 5 209.44 345.73 46.23 o -9 1 5 555.16 995.45 70.44 o -7 1 5 1439.40 1701.60 27.07 o -5 1 5 213.16 378.93 28.51 o -3 1 5 549.89 660.10 39.33 o 1 1 5 42428.21 44354.25 62.88 o 3 1 5 280.75 727.67 87.49 o 5 1 5 10679.34 10890.24 79.47 o 7 1 5 2494.22 2660.30 56.78 o 9 1 5 630.16 634.67 50.68 o 11 1 5 876.47 961.55 72.03 o -12 2 5 29.53 9.96 20.88 o -10 2 5 81.51 278.10 45.08 o -8 2 5 1315.00 1791.59 40.29 o -6 2 5 2914.93 3257.55 43.70 o -4 2 5 16117.14 16614.70 69.44 o -2 2 5 3769.19 3346.30 53.68 o 0 2 5 663.83 2069.20 337.95 o 2 2 5 15000.43 14646.02 82.37 o 4 2 5 13213.53 12022.78 52.99 o 6 2 5 7829.44 8135.99 35.00 o 8 2 5 4021.01 3901.32 83.29 o 10 2 5 69.67 200.27 59.44 o 12 2 5 5.04 190.42 74.97 o -11 3 5 135.02 174.22 45.33 o -9 3 5 620.79 615.26 38.31 o -7 3 5 2759.89 2858.20 179.03 o -5 3 5 102.13 504.51 43.73 o -3 3 5 11203.14 10164.90 113.49 o -1 3 5 7868.13 7502.52 46.23 o 1 3 5 22091.68 20506.01 143.82 o 3 3 5 16535.75 14761.43 65.32 o 5 3 5 4730.50 4239.20 27.39 o 7 3 5 301.48 300.32 29.03 o 9 3 5 6661.27 6314.53 201.49 o 11 3 5 1037.61 1077.69 74.12 o -10 4 5 10.70 106.52 51.48 o -8 4 5 3004.54 3111.33 61.88 o -6 4 5 4155.21 4315.08 38.98 o -4 4 5 1099.47 1222.33 26.11 o -2 4 5 3277.04 3095.74 36.95 o 0 4 5 16097.05 14592.83 56.44 o 2 4 5 19568.02 18415.86 118.81 o 4 4 5 18191.00 17711.77 108.88 o 6 4 5 19165.43 18633.89 64.05 o 8 4 5 4601.91 4313.63 46.97 o 10 4 5 57.80 104.49 88.50 o -9 5 5 558.44 431.27 50.55 o -7 5 5 19.89 123.38 38.39 o -5 5 5 863.82 887.17 33.84 o -3 5 5 6694.88 6190.13 73.89 o -1 5 5 23327.13 22153.65 208.90 o 1 5 5 12835.00 12590.85 67.27 o 3 5 5 3247.18 3649.42 108.09 o 5 5 5 2759.59 2636.88 32.96 o 7 5 5 1020.54 1165.60 41.84 o 9 5 5 826.12 899.60 57.21 o -8 6 5 532.43 524.93 48.14 o -6 6 5 410.41 601.57 41.99 o -4 6 5 457.01 846.33 48.95 o -2 6 5 83.08 599.75 149.25 o 0 6 5 193.38 583.84 50.88 o 2 6 5 2106.06 2634.60 120.64 o 4 6 5 5600.64 5544.69 63.30 o 6 6 5 3303.11 3420.52 62.93 o 8 6 5 1152.21 1372.17 70.90 o -5 7 5 368.41 384.11 56.71 o -3 7 5 1137.89 1039.12 70.98 o -1 7 5 734.74 645.81 70.21 o 1 7 5 219.45 553.28 74.53 o 3 7 5 14.15 329.27 71.67 o 5 7 5 2605.54 2629.26 75.49 o -2 8 5 114.96 581.88 131.28 o 0 8 5 1.74 527.22 184.31 o 2 8 5 59.19 109.52 85.30 o -12 0 6 9.75 16.79 95.47 o -10 0 6 66.35 90.46 45.02 o -8 0 6 12798.46 13217.10 367.44 o -6 0 6 14212.34 14192.58 69.17 o -4 0 6 12026.85 12438.23 217.63 o -2 0 6 4690.49 5406.38 20.83 o 2 0 6 33924.17 34244.60 71.84 o 4 0 6 13649.65 14389.82 133.59 o 6 0 6 323.29 521.96 27.28 o 8 0 6 978.15 932.07 66.56 o 10 0 6 5057.26 4742.64 107.31 o 12 0 6 250.21 326.97 105.71 o -11 1 6 2738.79 2501.33 55.28 o -9 1 6 606.68 682.62 32.21 o -7 1 6 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