# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' TIRU1 P 21/C' _shelx_refln_list_code 4 _shelx_F_calc_maximum 738.51 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.7075 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 20.5390 _cell_length_b 7.0120 _cell_length_c 19.2430 _cell_angle_alpha 90.000 _cell_angle_beta 116.950 _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 3 0 0 107.84 131.25 31.46 o 4 0 0 10012.87 16647.79 129.40 o 5 0 0 1396.47 1766.00 61.08 o 6 0 0 86237.30 92627.01 367.26 o 7 0 0 8601.46 9596.16 140.07 o 8 0 0 4578.54 2755.29 94.05 o 9 0 0 2885.82 2740.65 110.29 o 10 0 0 84255.77 109026.85 543.01 o 11 0 0 180.00 -31.57 109.13 o 12 0 0 902.14 351.93 98.53 o 13 0 0 5660.23 6333.34 197.08 o 14 0 0 69679.95 73991.96 583.38 o 15 0 0 592.65 114.31 169.63 o 16 0 0 756.28 834.42 155.45 o 17 0 0 1780.79 2240.10 185.76 o 18 0 0 33.10 -73.98 168.13 o 19 0 0 1046.04 651.54 209.50 o 20 0 0 17295.97 18034.14 447.36 o 21 0 0 4956.81 4824.18 328.33 o 22 0 0 60.26 -245.33 259.74 o 23 0 0 27.95 -205.81 278.75 o 24 0 0 5201.46 3361.04 373.15 o 25 0 0 351.68 369.55 342.94 o 1 1 0 3278.59 2723.21 48.19 o 2 1 0 6701.40 7186.97 79.45 o 3 1 0 17212.46 26986.06 160.98 o 4 1 0 1670.66 2667.49 66.73 o 5 1 0 3183.00 1942.39 66.16 o 6 1 0 435.28 812.99 58.08 o 7 1 0 39187.35 40342.73 278.20 o 8 1 0 3687.20 3862.03 108.91 o 9 1 0 18874.51 22281.07 247.69 o 10 1 0 1587.10 1925.07 106.48 o 11 1 0 696.77 1112.48 101.29 o 12 1 0 912.37 1305.97 115.70 o 13 1 0 14283.41 15933.37 278.74 o 14 1 0 6439.04 6465.46 217.02 o 15 1 0 1569.85 1614.47 157.07 o 16 1 0 2522.20 2491.01 185.19 o 17 1 0 1660.64 1955.80 186.11 o 18 1 0 5.42 171.35 180.46 o 19 1 0 2071.61 1798.97 236.58 o 20 1 0 1795.20 1317.62 239.23 o 21 1 0 3692.99 3656.92 302.97 o 22 1 0 451.33 374.97 264.81 o 23 1 0 93.90 -176.65 281.28 o 24 1 0 1249.86 848.94 306.18 o 25 1 0 626.70 1216.76 345.01 o 0 2 0 837.83 857.03 52.66 o 1 2 0 2634.04 5929.37 97.96 o 2 2 0 1745.22 3175.46 78.71 o 3 2 0 1006.73 1054.67 63.04 o 4 2 0 10445.80 13414.33 157.61 o 5 2 0 22999.06 29734.53 236.36 o 6 2 0 11068.62 11986.00 167.51 o 7 2 0 1764.27 2048.98 95.30 o 8 2 0 9093.30 9539.05 171.18 o 9 2 0 7651.25 8598.98 173.93 o 10 2 0 6496.87 6318.31 163.66 o 11 2 0 437.33 589.08 101.98 o 12 2 0 381.56 592.53 129.41 o 13 2 0 1536.15 2184.67 144.51 o 14 2 0 5088.95 4400.81 198.80 o 15 2 0 3154.94 3481.78 192.80 o 16 2 0 550.30 490.44 167.32 o 17 2 0 4.43 82.39 170.08 o 18 2 0 1182.63 1537.47 212.38 o 19 2 0 3849.70 4421.00 277.96 o 20 2 0 2700.93 1810.63 263.55 o 21 2 0 327.50 140.59 257.32 o 22 2 0 1456.68 1793.76 296.96 o 23 2 0 598.15 501.38 308.14 o 24 2 0 787.76 850.43 321.27 o 25 2 0 147.95 186.22 336.60 o 1 3 0 19140.80 18068.17 197.90 o 2 3 0 1155.24 1704.72 88.04 o 3 3 0 19967.19 36189.14 282.89 o 4 3 0 161.07 156.83 69.14 o 5 3 0 3226.36 2954.80 110.29 o 6 3 0 4269.08 6186.61 149.71 o 7 3 0 90872.63 107961.73 560.74 o 8 3 0 76.75 143.47 88.04 o 9 3 0 7020.47 6670.56 175.30 o 10 3 0 2625.66 2782.04 139.44 o 11 3 0 159.47 363.22 116.16 o 12 3 0 3204.11 3140.92 170.33 o 13 3 0 23819.87 23427.70 371.60 o 14 3 0 7940.31 8048.34 257.59 o 15 3 0 4048.58 3994.89 210.20 o 16 3 0 8.21 120.19 166.74 o 17 3 0 6532.09 6409.13 289.73 o 18 3 0 169.28 -42.75 209.49 o 19 3 0 55.83 -221.71 221.71 o 20 3 0 1655.86 1801.26 249.26 o 21 3 0 3138.38 2864.38 314.14 o 22 3 0 15.04 221.71 272.07 o 23 3 0 193.49 179.07 302.60 o 24 3 0 757.19 453.79 322.77 o 0 4 0 112156.99 89353.20 506.31 o 1 4 0 48879.53 49847.83 384.10 o 2 4 0 394.79 247.41 85.73 o 3 4 0 2192.64 2668.75 121.81 o 4 4 0 60.42 141.74 87.81 o 5 4 0 9374.95 12819.74 227.19 o 6 4 0 15405.07 17385.61 264.11 o 7 4 0 3236.81 3517.91 150.85 o 8 4 0 4093.38 3327.36 157.43 o 9 4 0 6533.28 6646.92 207.34 o 10 4 0 942.53 1441.48 141.86 o 11 4 0 15697.44 18597.66 333.72 o 12 4 0 2506.25 2482.37 178.97 o 13 4 0 2740.29 3099.83 198.21 o 14 4 0 7429.98 7466.03 274.07 o 15 4 0 5005.66 5638.78 270.02 o 16 4 0 722.22 577.90 211.34 o 17 4 0 96.14 125.03 207.65 o 18 4 0 2765.81 3401.15 272.42 o 19 4 0 437.24 710.76 250.40 o 20 4 0 3863.06 4625.28 366.46 o 21 4 0 6306.90 6307.22 402.78 o 22 4 0 85.85 46.78 309.06 o 23 4 0 1996.47 3076.12 398.49 o 1 5 0 17.41 -13.83 92.42 o 2 5 0 16456.91 19741.37 297.43 o 3 5 0 649.46 1132.99 132.40 o 4 5 0 2157.16 2753.64 155.57 o 5 5 0 423.26 653.95 128.72 o 6 5 0 1993.67 2324.59 162.14 o 7 5 0 96.25 59.23 131.83 o 8 5 0 7241.37 7514.66 243.07 o 9 5 0 565.56 733.47 139.78 o 10 5 0 1138.55 1210.44 165.13 o 11 5 0 3452.17 3747.07 221.15 o 12 5 0 11304.25 11939.09 330.79 o 13 5 0 256.00 222.75 190.60 o 14 5 0 939.74 991.02 199.59 o 15 5 0 3.47 336.94 195.78 o 16 5 0 3392.12 4034.55 288.33 o 17 5 0 1847.64 1811.06 263.20 o 18 5 0 2094.41 1963.06 289.59 o 19 5 0 1316.31 1359.32 312.63 o 20 5 0 68.68 257.09 293.04 o 21 5 0 36.01 8.87 318.97 o 22 5 0 1408.94 1246.04 385.46 o 0 6 0 4227.53 3834.51 186.46 o 1 6 0 565.91 992.28 138.51 o 2 6 0 534.89 624.22 140.13 o 3 6 0 180.43 352.61 148.77 o 4 6 0 34.63 132.63 144.50 o 5 6 0 125.26 188.87 144.27 o 6 6 0 983.08 1149.70 180.23 o 7 6 0 505.02 686.80 171.01 o 8 6 0 303.48 129.64 173.31 o 9 6 0 11.11 -94.72 175.04 o 10 6 0 266.36 246.48 191.52 o 11 6 0 107.85 91.50 198.78 o 12 6 0 122.06 201.31 201.66 o 13 6 0 128.69 253.74 217.10 o 14 6 0 1245.22 1066.16 246.83 o 15 6 0 4.19 114.54 256.51 o 16 6 0 479.76 849.16 271.61 o 17 6 0 5.15 58.42 283.82 o 18 6 0 22.25 101.64 306.29 o 19 6 0 468.04 400.21 334.64 o 20 6 0 1151.10 1857.93 374.17 o 1 7 0 1429.75 896.54 153.73 o 2 7 0 555.66 1125.72 179.54 o 3 7 0 497.08 897.21 193.25 o 4 7 0 4839.82 6022.17 270.59 o 5 7 0 1419.08 1941.04 225.98 o 6 7 0 2980.48 3376.05 256.64 o 7 7 0 1672.11 1748.02 214.22 o 8 7 0 2141.65 2681.23 249.49 o 9 7 0 2276.24 2388.76 258.94 o 10 7 0 1924.34 2521.38 266.66 o 11 7 0 477.95 479.03 256.17 o 12 7 0 100.44 562.68 244.41 o 13 7 0 3970.58 4293.17 333.97 o 14 7 0 1704.85 1881.46 301.92 o 15 7 0 300.81 532.38 292.92 o 16 7 0 1089.57 1878.79 321.16 o 17 7 0 71.32 114.77 330.03 o 18 7 0 658.55 461.05 365.98 o 0 8 0 7404.31 6689.56 330.07 o 1 8 0 6394.60 3877.79 252.62 o 2 8 0 112.51 96.10 211.11 o 3 8 0 1119.49 647.39 243.38 o 4 8 0 903.60 1076.52 244.30 o 5 8 0 1702.40 1686.37 242.46 o 6 8 0 2620.51 3171.81 282.22 o 7 8 0 105.09 309.75 240.26 o 8 8 0 370.03 50.47 265.73 o 9 8 0 1457.85 1521.80 289.59 o 10 8 0 228.27 293.50 277.83 o 11 8 0 4081.73 3668.68 353.21 o 12 8 0 329.20 342.13 302.49 o 13 8 0 745.16 182.53 322.43 o 14 8 0 300.41 749.59 343.40 o 15 8 0 1002.67 1222.18 354.81 o 1 9 0 1740.93 1330.17 245.80 o 2 9 0 1.15 -90.23 243.83 o 3 9 0 2.81 -277.48 280.94 o 4 9 0 193.64 116.96 270.34 o 5 9 0 27.52 -39.52 288.66 o 6 9 0 35.30 249.59 285.89 o 7 9 0 7.04 331.64 290.50 o 8 9 0 167.25 -310.90 310.90 o 9 9 0 315.85 416.45 329.91 o 10 9 0 193.16 643.69 336.37 o -26 1 1 7502.83 5754.57 447.85 o -25 1 1 201.25 -98.76 322.31 o -24 1 1 875.51 249.25 295.69 o -23 1 1 266.20 182.53 271.72 o -22 1 1 3351.87 3145.81 299.85 o -21 1 1 687.66 1179.89 240.61 o -20 1 1 9737.14 8969.71 347.95 o -19 1 1 2584.12 1887.84 232.90 o -18 1 1 5358.00 5329.87 254.23 o -17 1 1 1452.40 1672.31 188.99 o -16 1 1 4184.37 4090.34 194.99 o -15 1 1 76.73 35.72 123.76 o -14 1 1 13891.73 13032.28 262.13 o -13 1 1 14173.35 13671.44 253.95 o -12 1 1 27766.74 27132.88 320.26 o -11 1 1 38.82 170.55 88.27 o -10 1 1 1497.63 2148.28 103.48 o -9 1 1 1.75 97.03 67.64 o -8 1 1 9139.33 15008.95 184.44 o -7 1 1 35972.29 40034.18 268.60 o -6 1 1 52295.24 58352.64 297.56 o -5 1 1 43100.39 46732.89 245.99 o -4 1 1 89.33 184.49 41.48 o -3 1 1 14754.81 25484.07 152.42 o -2 1 1 29359.58 50159.97 192.22 o -1 1 1 2180.58 1060.99 35.62 o 0 1 1 37438.09 34016.43 3355.52 o 1 1 1 46937.19 46307.20 184.12 o 2 1 1 47066.83 46112.52 201.57 o 3 1 1 9205.12 13455.63 124.42 o 4 1 1 5695.79 9036.93 114.12 o 5 1 1 20384.48 27372.62 207.99 o 6 1 1 541.99 208.12 49.44 o 7 1 1 54013.70 54121.73 335.28 o 8 1 1 32449.37 34315.03 293.05 o 9 1 1 37922.39 37205.62 322.49 o 10 1 1 324.32 234.62 91.15 o 11 1 1 10732.11 12413.85 226.50 o 12 1 1 4201.49 5140.89 173.21 o 13 1 1 6886.23 6570.22 202.15 o 14 1 1 3134.41 2484.03 170.10 o 15 1 1 22414.14 21237.56 364.66 o 16 1 1 918.40 1111.33 171.01 o 17 1 1 3934.16 4563.59 236.36 o 18 1 1 691.45 643.35 196.36 o 19 1 1 2636.93 2355.82 226.10 o 20 1 1 33.00 -32.96 237.15 o 21 1 1 10346.90 9546.41 401.89 o 22 1 1 481.74 61.07 277.14 o 23 1 1 1722.54 1845.05 306.99 o 24 1 1 3.88 181.72 311.01 o 25 1 1 329.89 301.34 341.67 o -25 2 1 2478.06 2195.85 403.45 o -24 2 1 80.58 516.01 292.81 o -23 2 1 15.40 -262.50 284.16 o -22 2 1 517.15 757.32 262.62 o -21 2 1 11782.76 12265.92 410.31 o -20 2 1 840.41 1045.29 241.88 o -19 2 1 14554.96 14577.79 395.82 o -18 2 1 3558.97 3813.90 242.93 o -17 2 1 22.46 55.89 161.33 o -16 2 1 82.63 -74.33 150.84 o -15 2 1 1072.46 1277.85 144.28 o -14 2 1 4183.44 4354.17 192.11 o -13 2 1 19059.96 19805.04 308.17 o -12 2 1 21488.89 23933.30 319.15 o -11 2 1 521.88 1183.58 108.21 o -10 2 1 654.47 1361.62 101.06 o -9 2 1 4283.30 6005.77 146.71 o -8 2 1 6643.29 11462.59 178.65 o -7 2 1 64476.18 79099.49 414.28 o -6 2 1 25033.14 28914.09 240.41 o -5 2 1 32730.60 39869.82 266.26 o -4 2 1 482.63 229.32 51.97 o -3 2 1 28631.82 55045.28 281.51 o -2 2 1 75833.08 112936.69 385.36 o -1 2 1 40271.90 30502.38 201.35 o 0 2 1 259242.89 257848.80 9001.69 o 1 2 1 20637.25 20923.24 170.87 o 2 2 1 25020.20 21956.93 180.48 o 3 2 1 18230.96 24844.20 200.70 o 4 2 1 7365.08 13011.99 157.93 o 5 2 1 3033.50 5086.37 112.37 o 6 2 1 1713.86 1240.91 77.10 o 7 2 1 32484.31 34155.69 294.19 o 8 2 1 52338.16 52645.45 383.94 o 9 2 1 1280.92 1280.18 96.91 o 10 2 1 1027.46 2023.90 119.50 o 11 2 1 399.49 561.88 115.12 o 12 2 1 7817.37 9871.77 230.86 o 13 2 1 5664.00 6005.37 211.94 o 14 2 1 40481.45 40496.53 479.80 o 15 2 1 1750.03 1657.11 184.38 o 16 2 1 21412.09 20839.24 399.23 o 17 2 1 192.31 244.76 182.76 o 18 2 1 76.88 127.79 191.29 o 19 2 1 22.53 110.16 219.40 o 20 2 1 6934.05 8102.42 376.74 o 21 2 1 630.77 816.55 268.61 o 22 2 1 7391.32 7595.22 416.62 o 23 2 1 176.59 313.55 294.42 o 24 2 1 887.36 544.71 319.43 o -25 3 1 1035.41 977.42 363.22 o -24 3 1 432.07 770.57 315.51 o -23 3 1 51.07 196.47 292.81 o -22 3 1 24.60 301.33 250.75 o -21 3 1 2123.30 1799.08 286.59 o -20 3 1 181.55 186.56 227.82 o -19 3 1 2378.03 1946.02 235.78 o -18 3 1 120.82 41.14 202.81 o -17 3 1 5176.60 5278.32 259.53 o -16 3 1 880.49 1115.02 178.61 o -15 3 1 3077.39 3616.25 203.40 o -14 3 1 10109.66 12083.62 289.41 o -13 3 1 1333.93 1532.42 147.04 o -12 3 1 257.42 147.96 126.76 o -11 3 1 5814.00 6080.15 187.51 o -10 3 1 408.00 359.19 99.45 o -9 3 1 65.95 -36.30 92.76 o -8 3 1 12057.74 13085.57 215.45 o -7 3 1 3966.12 6228.47 154.89 o -6 3 1 10654.84 13825.15 200.35 o -5 3 1 23610.18 33173.10 289.49 o -4 3 1 2369.13 3615.54 110.63 o -3 3 1 22366.59 31150.35 262.97 o -2 3 1 13579.18 12573.14 170.53 o -1 3 1 725.76 760.79 60.38 o 0 3 1 24914.24 22565.18 286.71 o 1 3 1 7597.19 8829.41 144.43 o 2 3 1 6170.42 8344.96 145.35 o 3 3 1 17371.27 19512.54 215.75 o 4 3 1 1250.67 1876.43 92.31 o 5 3 1 1213.91 1870.43 98.53 o 6 3 1 13471.19 13324.67 206.82 o 7 3 1 368.13 627.91 86.08 o 8 3 1 620.27 766.20 97.26 o 9 3 1 20769.73 22702.37 303.70 o 10 3 1 2887.20 3371.17 150.51 o 11 3 1 467.25 442.04 110.28 o 12 3 1 6678.25 6757.74 227.51 o 13 3 1 439.50 457.59 150.84 o 14 3 1 1726.67 1563.77 173.43 o 15 3 1 1805.81 1809.57 182.31 o 16 3 1 5493.09 6149.26 263.57 o 17 3 1 672.18 502.77 207.88 o 18 3 1 295.10 369.67 211.11 o 19 3 1 1360.70 1446.09 266.43 o 20 3 1 912.68 907.24 278.29 o 21 3 1 45.32 -0.46 276.91 o 22 3 1 1923.41 1969.05 321.51 o 23 3 1 1284.73 1653.05 371.63 o 24 3 1 371.73 119.73 364.71 o -24 4 1 1781.03 580.21 375.21 o -23 4 1 642.79 240.95 320.12 o -22 4 1 185.48 301.91 299.03 o -21 4 1 4.93 18.90 284.74 o -20 4 1 4134.88 4334.67 326.36 o -19 4 1 3770.77 3522.90 295.36 o -18 4 1 404.22 196.59 222.86 o -17 4 1 117.48 -211.11 211.11 o -16 4 1 10.64 134.25 186.68 o -15 4 1 994.52 827.39 164.90 o -14 4 1 3413.17 3477.06 214.81 o -13 4 1 5157.64 4951.42 226.34 o -12 4 1 663.97 1079.06 153.49 o -11 4 1 1275.42 1539.79 147.39 o -10 4 1 10295.50 12348.00 262.45 o -9 4 1 6174.86 7151.56 203.42 o -8 4 1 745.09 817.59 109.70 o -7 4 1 70.30 74.56 100.25 o -6 4 1 12429.85 15759.81 250.95 o -5 4 1 11419.56 16725.40 249.22 o -4 4 1 214.22 377.97 93.80 o -3 4 1 40.56 107.74 82.51 o -2 4 1 106.84 77.44 78.82 o -1 4 1 178.06 306.87 74.79 o 0 4 1 14088.88 13147.16 1490.70 o 1 4 1 4355.63 5106.34 148.21 o 2 4 1 1900.55 2690.05 123.08 o 3 4 1 3528.37 3821.31 135.41 o 4 4 1 8572.80 10486.23 205.86 o 5 4 1 8694.75 10956.09 216.00 o 6 4 1 682.46 525.82 95.65 o 7 4 1 1695.46 2218.45 136.67 o 8 4 1 4806.26 4620.95 175.64 o 9 4 1 2343.42 2283.59 150.16 o 10 4 1 1629.76 2056.41 164.79 o 11 4 1 251.79 185.30 147.15 o 12 4 1 303.80 424.87 152.68 o 13 4 1 268.16 319.54 168.59 o 14 4 1 5459.71 5241.94 259.42 o 15 4 1 4994.04 4809.02 258.61 o 16 4 1 56.62 -90.80 208.00 o 17 4 1 649.27 630.10 237.61 o 18 4 1 859.06 605.33 249.37 o 19 4 1 1265.61 1201.91 266.54 o 20 4 1 395.41 821.85 270.68 o 21 4 1 1223.86 810.80 316.21 o 22 4 1 2344.06 1894.15 367.38 o 23 4 1 118.92 179.76 340.98 o -22 5 1 231.25 449.18 334.75 o -21 5 1 526.48 698.89 307.33 o -20 5 1 3550.10 3401.06 352.75 o -19 5 1 7.84 183.34 276.44 o -18 5 1 26.18 -196.59 244.99 o -17 5 1 17.24 -83.77 234.96 o -16 5 1 463.97 308.37 225.17 o -15 5 1 505.93 527.89 205.12 o -14 5 1 8004.06 8113.17 319.24 o -13 5 1 2182.00 2112.66 218.49 o -12 5 1 4151.77 4066.57 231.87 o -11 5 1 6219.19 7030.36 266.80 o -10 5 1 1056.81 1186.12 165.48 o -9 5 1 2201.74 2698.66 174.36 o -8 5 1 4929.89 5288.87 204.22 o -7 5 1 459.03 369.33 130.91 o -6 5 1 10023.21 11739.68 260.95 o -5 5 1 8504.17 10497.64 239.74 o -4 5 1 1829.67 2417.01 151.19 o -3 5 1 114.44 208.00 110.74 o -2 5 1 1825.86 1874.35 130.80 o -1 5 1 980.51 1225.54 106.59 o 0 5 1 4526.47 4077.77 289.79 o 1 5 1 9827.83 14312.94 265.22 o 2 5 1 442.24 302.95 115.70 o 3 5 1 6293.51 8193.68 218.17 o 4 5 1 248.95 371.51 116.04 o 5 5 1 113.38 288.31 116.50 o 6 5 1 12406.65 14385.75 288.97 o 7 5 1 7390.29 7905.29 239.73 o 8 5 1 9378.03 8765.42 256.91 o 9 5 1 11879.35 12088.96 297.49 o 10 5 1 548.83 862.76 155.45 o 11 5 1 383.70 399.86 168.82 o 12 5 1 142.56 -29.85 176.65 o 13 5 1 564.24 347.78 198.32 o 14 5 1 216.25 273.79 197.97 o 15 5 1 5866.51 5847.19 305.86 o 16 5 1 2049.53 1622.08 254.44 o 17 5 1 592.61 850.31 262.96 o 18 5 1 103.60 85.85 274.60 o 19 5 1 62.71 272.87 289.00 o 20 5 1 1945.94 1883.66 344.21 o 21 5 1 1883.04 2233.05 384.89 o -20 6 1 59.92 296.84 315.62 o -19 6 1 877.28 739.00 322.54 o -18 6 1 4308.59 3888.46 352.52 o -17 6 1 1366.98 1503.02 267.69 o -16 6 1 277.04 448.37 250.17 o -15 6 1 4261.12 4335.73 313.92 o -14 6 1 2916.89 3392.86 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