data_2240310 _cell_angle_alpha 90.000 _cell_angle_beta 115.242 _cell_angle_gamma 90.000 _cell_length_a 8.0701 _cell_length_b 9.8661 _cell_length_c 8.9944 _exptl_crystal_F_000 651.46 _reflns_d_resolution_high 0.7400 _cod_data_source_file wm5097Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' EL13_D207_DRX13_J55A in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.75 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 1078.08 1017.72 15.92 o 4 0 0 25756.27 25924.81 316.80 o 6 0 0 7.28 11.78 3.17 o 8 0 0 5617.90 5487.17 90.67 o 1 1 0 2754.54 2820.14 82.79 o 2 1 0 2901.37 2826.38 32.10 o 3 1 0 5063.44 4575.03 42.62 o 4 1 0 7.06 22.96 1.36 o 5 1 0 1323.70 1302.87 15.72 o 6 1 0 335.93 332.18 6.93 o 7 1 0 337.92 335.71 7.63 o 8 1 0 1266.13 1238.55 19.83 o 9 1 0 43.99 44.27 6.06 o 0 2 0 1.41 0.00 1.85 o 1 2 0 9085.24 9338.67 206.21 o 2 2 0 1240.72 1311.15 50.51 o 3 2 0 4933.66 4535.22 44.40 o 4 2 0 339.99 309.17 4.81 o 5 2 0 16093.92 15889.39 151.54 o 6 2 0 78.61 70.97 3.48 o 7 2 0 2178.70 2191.38 28.09 o 8 2 0 141.50 135.98 6.57 o 9 2 0 3048.36 3070.28 44.46 o 1 3 0 20.67 78.79 5.85 o 2 3 0 53.64 59.97 2.93 o 3 3 0 5266.03 5059.45 55.22 o 4 3 0 463.80 484.10 8.70 o 5 3 0 261.94 333.82 6.58 o 6 3 0 4641.67 4483.07 45.48 o 7 3 0 205.24 198.13 5.75 o 8 3 0 2569.52 2501.05 37.94 o 9 3 0 129.55 165.52 9.87 o 0 4 0 36749.42 35624.73 693.36 o 1 4 0 828.47 716.47 19.84 o 2 4 0 373.61 468.64 7.33 o 3 4 0 38.81 43.49 3.29 o 4 4 0 14689.01 14863.51 157.34 o 5 4 0 346.63 351.25 6.30 o 6 4 0 2834.75 2906.12 30.96 o 7 4 0 189.13 180.92 8.84 o 8 4 0 5183.04 5108.95 67.82 o 9 4 0 72.03 78.98 6.19 o 1 5 0 2363.43 2253.82 28.22 o 2 5 0 8390.64 8402.82 81.27 o 3 5 0 10108.13 9927.95 113.47 o 4 5 0 1266.73 1300.80 19.69 o 5 5 0 213.23 222.54 4.81 o 6 5 0 331.42 311.61 6.44 o 7 5 0 108.41 118.53 4.85 o 8 5 0 354.68 369.12 9.80 o 9 5 0 344.21 339.63 11.50 o 0 6 0 1193.51 1326.94 40.09 o 1 6 0 7228.62 7184.30 93.08 o 2 6 0 1851.34 1898.42 24.36 o 3 6 0 5398.95 5383.70 58.65 o 4 6 0 5123.64 5001.67 59.74 o 5 6 0 4302.22 4288.12 48.13 o 6 6 0 4.25 5.51 2.26 o 7 6 0 899.85 909.79 15.05 o 8 6 0 1355.15 1353.83 31.48 o 1 7 0 155.54 172.67 5.25 o 2 7 0 10280.49 10361.05 124.98 o 3 7 0 743.97 749.41 12.69 o 4 7 0 8.96 10.51 2.58 o 5 7 0 2349.06 2297.09 27.61 o 6 7 0 1145.11 1118.40 17.48 o 7 7 0 348.63 350.81 9.26 o 8 7 0 22.57 31.00 3.82 o 0 8 0 10426.78 10694.98 165.62 o 1 8 0 5407.94 5444.77 61.93 o 2 8 0 453.21 459.51 9.57 o 3 8 0 128.96 136.45 5.69 o 4 8 0 2618.12 2616.76 39.88 o 5 8 0 226.90 242.14 7.89 o 6 8 0 1027.20 1009.55 18.35 o 7 8 0 460.68 471.03 10.01 o 1 9 0 978.04 957.16 17.67 o 2 9 0 5972.22 5990.58 84.02 o 3 9 0 3345.74 3315.41 49.37 o 4 9 0 246.58 245.86 9.84 o 5 9 0 1756.26 1739.53 29.42 o 6 9 0 86.89 95.39 6.45 o 7 9 0 1484.00 1489.26 26.28 o 0 10 0 3070.31 3032.93 68.91 o 1 10 0 5570.84 5585.60 84.13 o 2 10 0 83.64 85.71 7.29 o 3 10 0 6.25 19.31 4.84 o 4 10 0 740.72 722.43 23.82 o 5 10 0 2580.66 2475.72 58.85 o 6 10 0 50.90 43.97 6.95 o 1 11 0 37.51 37.32 6.03 o 2 11 0 1927.67 1894.91 40.02 o 3 11 0 921.09 901.35 28.43 o 4 11 0 117.45 103.76 11.00 o 5 11 0 977.58 918.53 29.74 o 0 12 0 1058.14 1054.22 32.90 o 1 12 0 15.24 5.63 5.35 o 2 12 0 217.01 253.07 30.54 o 3 12 0 794.68 757.85 27.18 o 4 12 0 638.17 639.45 24.88 o 1 13 0 290.72 296.92 15.55 o 2 13 0 4481.45 4555.70 84.12 o -9 0 1 647.37 656.94 17.77 o -7 0 1 745.47 770.22 16.86 o -5 0 1 1040.06 1045.40 17.00 o -3 0 1 1525.71 1620.34 24.38 o -1 0 1 3301.12 3162.02 60.97 o 1 0 1 1820.49 1923.06 43.49 o 3 0 1 10331.95 9823.84 120.16 o 5 0 1 5394.01 5295.05 67.04 o 7 0 1 265.82 287.20 10.66 o 9 0 1 5576.52 5486.52 151.07 o -10 1 1 949.37 946.40 22.33 o -9 1 1 8.02 7.14 2.99 o -8 1 1 7.26 7.71 2.61 o -7 1 1 1755.17 1716.19 22.10 o -6 1 1 362.17 354.63 6.28 o -5 1 1 3328.65 3055.46 32.72 o -4 1 1 38.11 62.18 2.13 o -3 1 1 93.92 104.30 2.89 o -2 1 1 5819.01 5806.11 67.38 o -1 1 1 1382.96 1522.46 25.41 o 0 1 1 675.73 704.76 11.50 o 1 1 1 57.51 58.66 2.60 o 2 1 1 219.04 296.53 5.03 o 3 1 1 60.08 61.44 2.72 o 4 1 1 308.79 339.30 4.63 o 5 1 1 2945.98 2971.48 32.59 o 6 1 1 2398.66 2328.83 29.18 o 7 1 1 469.58 490.42 9.94 o 8 1 1 558.31 555.37 15.24 o 9 1 1 38.82 50.45 6.75 o -10 2 1 234.86 235.53 9.68 o -9 2 1 67.79 59.98 5.15 o -8 2 1 3229.31 3248.39 37.38 o -7 2 1 0.03 3.39 1.91 o -6 2 1 2780.08 2650.29 29.54 o -5 2 1 239.67 258.00 4.57 o -4 2 1 1404.27 1482.67 22.81 o -3 2 1 3252.38 3524.49 47.71 o -2 2 1 28996.30 29479.60 405.01 o -1 2 1 3428.61 3328.55 50.45 o 0 2 1 5235.12 5139.79 140.49 o 1 2 1 2176.81 2281.30 32.25 o 2 2 1 3065.78 3327.04 63.99 o 3 2 1 3414.64 3805.43 37.29 o 4 2 1 9338.83 9382.69 90.33 o 5 2 1 880.51 855.42 11.65 o 6 2 1 3329.13 3166.19 37.33 o 7 2 1 271.54 249.54 8.27 o 8 2 1 1832.02 1884.39 31.94 o 9 2 1 0.22 0.78 4.65 o -9 3 1 278.96 298.54 9.51 o -8 3 1 199.95 178.47 6.17 o -7 3 1 247.43 252.80 5.99 o -6 3 1 2528.56 2513.64 28.41 o -5 3 1 6360.10 6267.71 60.98 o -4 3 1 39.15 43.41 2.06 o -3 3 1 83.64 153.96 3.53 o -2 3 1 1273.52 1304.22 23.89 o -1 3 1 1389.25 1603.24 28.71 o 0 3 1 1701.93 2067.70 71.75 o 1 3 1 509.56 464.14 16.03 o 2 3 1 595.07 647.19 10.21 o 3 3 1 0.73 7.60 1.12 o 4 3 1 1868.31 1952.37 22.08 o 5 3 1 43.53 59.24 2.89 o 6 3 1 2713.68 2589.83 28.02 o 7 3 1 5.44 10.74 3.24 o 8 3 1 491.09 490.22 14.75 o 9 3 1 621.27 594.29 19.76 o -9 4 1 11.22 15.13 3.92 o -8 4 1 504.56 500.25 11.27 o -7 4 1 2548.51 2494.58 29.26 o -6 4 1 643.24 632.70 8.76 o -5 4 1 1043.36 1034.55 12.28 o -4 4 1 99.10 100.88 5.40 o -3 4 1 179.21 169.29 3.46 o -2 4 1 11.19 0.00 1.46 o -1 4 1 11.54 108.83 6.83 o 0 4 1 271.26 308.31 13.46 o 1 4 1 652.30 747.93 11.46 o 2 4 1 2713.66 2823.21 29.20 o 3 4 1 11312.80 11409.87 123.02 o 4 4 1 2155.47 2108.00 23.90 o 5 4 1 1177.02 1147.07 14.17 o 6 4 1 562.36 536.38 10.20 o 7 4 1 1489.10 1540.16 22.12 o 8 4 1 163.03 156.23 9.47 o -9 5 1 981.97 1018.64 19.12 o -8 5 1 73.40 75.46 5.13 o -7 5 1 1.21 7.66 2.47 o -6 5 1 404.21 381.05 6.66 o -5 5 1 9.11 14.67 1.77 o -4 5 1 125.62 145.66 3.89 o -3 5 1 7715.39 7896.58 85.69 o -2 5 1 252.43 240.47 5.83 o -1 5 1 1253.09 1459.51 19.24 o 0 5 1 1111.83 1073.17 20.31 o 1 5 1 158.92 157.24 4.88 o 2 5 1 2915.39 2879.75 29.70 o 3 5 1 262.78 263.68 5.31 o 4 5 1 343.07 304.89 6.91 o 5 5 1 11.17 19.35 2.44 o 6 5 1 4902.53 4711.95 53.93 o 7 5 1 5278.83 5209.35 59.71 o 8 5 1 30.35 38.71 6.12 o -9 6 1 3.20 5.57 3.80 o -8 6 1 1136.79 1102.44 19.62 o -7 6 1 462.63 462.82 8.71 o -6 6 1 104.66 109.65 5.05 o -5 6 1 1212.24 1178.57 15.13 o -4 6 1 291.94 273.62 7.08 o -3 6 1 64.68 61.53 3.28 o -2 6 1 13598.82 14106.08 265.85 o -1 6 1 429.77 386.08 9.24 o 0 6 1 742.80 806.53 14.11 o 1 6 1 74.39 72.17 5.90 o 2 6 1 238.60 245.37 5.19 o 3 6 1 22.73 24.42 2.38 o 4 6 1 1702.12 1760.86 23.17 o 5 6 1 63.64 64.03 3.83 o 6 6 1 334.83 331.93 8.47 o 7 6 1 51.00 58.30 4.63 o 8 6 1 1466.96 1514.18 26.68 o -8 7 1 154.45 152.36 9.12 o -7 7 1 1409.31 1379.03 23.33 o -6 7 1 1327.20 1345.11 18.32 o -5 7 1 1988.39 1990.92 26.24 o -4 7 1 3510.62 3380.74 48.38 o -3 7 1 2907.49 2889.45 37.64 o -2 7 1 108.42 106.77 7.29 o -1 7 1 78.96 73.88 5.04 o 0 7 1 204.75 211.68 5.67 o 1 7 1 3614.15 3649.59 44.50 o 2 7 1 129.13 145.68 6.13 o 3 7 1 8.32 20.15 2.65 o 4 7 1 1445.97 1505.76 27.72 o 5 7 1 157.48 177.18 9.00 o 6 7 1 14.43 14.11 2.90 o 7 7 1 561.45 548.44 13.54 o -8 8 1 164.50 193.61 8.00 o -7 8 1 1976.59 1949.76 25.11 o -6 8 1 0.12 3.21 2.14 o -5 8 1 78.83 77.04 4.71 o -4 8 1 1081.42 1033.30 18.94 o -3 8 1 2186.07 2146.79 29.65 o -2 8 1 21.22 20.78 2.91 o -1 8 1 3046.19 2970.03 39.69 o 0 8 1 70.60 70.41 4.43 o 1 8 1 458.06 489.28 10.74 o 2 8 1 1277.22 1228.65 21.34 o 3 8 1 164.39 184.98 7.45 o 4 8 1 3098.04 3031.18 41.65 o 5 8 1 106.63 111.40 6.06 o 6 8 1 0.29 6.09 3.61 o 7 8 1 164.40 164.51 7.70 o -7 9 1 253.51 270.15 9.18 o -6 9 1 116.89 130.10 6.43 o -5 9 1 286.31 284.66 10.27 o -4 9 1 1034.98 1023.83 19.14 o -3 9 1 3466.71 3464.03 45.83 o -2 9 1 1450.10 1409.81 31.02 o -1 9 1 48.18 63.42 5.08 o 0 9 1 819.70 853.07 17.56 o 1 9 1 167.63 190.81 9.44 o 2 9 1 1717.14 1670.69 30.37 o 3 9 1 223.93 211.43 14.20 o 4 9 1 496.17 493.70 18.56 o 5 9 1 5.91 16.76 6.03 o 6 9 1 1212.01 1207.69 22.71 o -6 10 1 16.32 17.30 4.75 o -5 10 1 9.22 7.73 3.53 o -4 10 1 248.68 240.05 10.32 o -3 10 1 33.69 34.51 4.40 o -2 10 1 31.25 33.76 5.30 o -1 10 1 284.46 296.19 11.60 o 0 10 1 1657.47 1606.33 33.26 o 1 10 1 423.16 419.83 12.32 o 2 10 1 185.62 198.56 11.52 o 3 10 1 114.36 109.54 8.34 o 4 10 1 5535.81 5432.68 116.89 o 5 10 1 51.69 50.65 11.75 o 6 10 1 175.76 194.21 32.02 o -5 11 1 11.97 26.07 7.09 o -4 11 1 457.22 461.50 19.65 o -3 11 1 38.39 41.98 9.11 o -2 11 1 239.78 249.67 12.46 o -1 11 1 145.73 151.69 10.19 o 0 11 1 34.67 53.46 7.19 o 1 11 1 3094.48 3115.58 51.15 o 2 11 1 532.45 529.25 16.93 o 3 11 1 141.72 113.56 11.13 o 4 11 1 3.19 10.82 6.80 o 5 11 1 2405.33 2418.71 88.61 o -4 12 1 53.92 56.75 9.31 o -3 12 1 371.46 412.21 19.58 o -2 12 1 154.73 155.53 10.91 o -1 12 1 211.55 222.67 12.62 o 0 12 1 1.17 5.25 4.33 o 1 12 1 60.07 60.79 7.02 o 2 12 1 103.15 102.42 9.35 o 3 12 1 244.03 249.24 17.12 o -2 13 1 503.46 512.56 29.58 o -1 13 1 10.27 2.54 5.82 o 0 13 1 305.29 315.91 18.19 o 1 13 1 622.32 660.15 21.31 o -10 0 2 5.63 22.64 5.34 o -8 0 2 4601.31 4584.03 75.12 o -6 0 2 9796.90 9490.82 129.72 o -4 0 2 41106.21 42088.05 870.56 o -2 0 2 10337.90 10323.38 176.62 o 0 0 2 2024.66 1769.52 30.21 o 2 0 2 2289.98 1907.78 34.98 o 4 0 2 16615.88 16705.49 204.56 o 6 0 2 9079.92 8952.05 123.32 o 8 0 2 3.79 18.45 7.30 o -10 1 2 282.78 296.92 8.91 o -9 1 2 2174.78 2135.77 33.76 o -8 1 2 128.24 124.83 4.64 o -7 1 2 3452.81 3392.22 37.26 o -6 1 2 8257.96 7831.65 82.17 o -5 1 2 3205.83 2972.25 36.30 o -4 1 2 759.60 791.69 11.10 o -3 1 2 1010.22 1026.23 13.96 o -2 1 2 28597.10 28607.05 328.95 o -1 1 2 4757.41 4721.84 62.40 o 0 1 2 873.09 795.34 24.24 o 1 1 2 10422.94 11805.25 502.19 o 2 1 2 2546.58 2504.87 26.66 o 3 1 2 1916.66 1778.51 19.91 o 4 1 2 666.95 689.39 8.50 o 5 1 2 62.06 74.46 2.94 o 6 1 2 730.55 741.68 11.38 o 7 1 2 804.16 771.88 18.03 o 8 1 2 4.82 4.69 4.73 o -10 2 2 19.14 23.33 4.28 o -9 2 2 30.95 44.02 3.80 o -8 2 2 396.90 390.49 7.65 o -7 2 2 937.19 1014.60 13.90 o -6 2 2 17.32 15.01 2.02 o -5 2 2 553.43 522.79 10.06 o -4 2 2 159.35 160.24 4.36 o -3 2 2 23570.48 22860.75 257.65 o -2 2 2 1059.96 1076.53 18.90 o -1 2 2 560.40 517.91 12.61 o 0 2 2 701.75 744.31 11.23 o 1 2 2 38559.46 39204.75 443.88 o 2 2 2 4519.58 4727.15 46.50 o 3 2 2 696.29 710.83 9.42 o 4 2 2 0.92 3.61 1.60 o 5 2 2 3093.19 3114.21 34.84 o 6 2 2 384.89 343.76 8.01 o 7 2 2 614.21 624.73 12.69 o 8 2 2 375.75 361.94 13.20 o -10 3 2 340.14 361.78 12.93 o -9 3 2 291.82 283.07 8.70 o -8 3 2 157.81 165.70 5.21 o -7 3 2 2726.51 2699.87 30.55 o -6 3 2 166.88 182.81 5.00 o -5 3 2 41.96 47.08 3.41 o -4 3 2 108.14 175.95 5.22 o -3 3 2 1028.22 1367.54 23.85 o -2 3 2 10042.59 10149.98 150.69 o -1 3 2 5518.11 5036.85 98.85 o 0 3 2 18079.85 18992.81 304.93 o 1 3 2 40.51 128.70 7.00 o 2 3 2 1959.29 1988.88 24.77 o 3 3 2 961.15 871.06 10.32 o 4 3 2 8545.63 8325.58 89.33 o 5 3 2 1.56 28.52 2.76 o 6 3 2 355.29 350.80 8.28 o 7 3 2 359.19 358.25 9.73 o 8 3 2 99.13 107.06 8.57 o -10 4 2 241.66 279.58 9.93 o -9 4 2 122.46 125.06 6.35 o -8 4 2 2960.67 2920.79 35.51 o -7 4 2 2014.74 1997.18 23.72 o -6 4 2 3351.54 3371.43 40.23 o -5 4 2 639.56 608.58 8.68 o -4 4 2 11641.10 11599.15 142.07 o -3 4 2 185.57 192.64 5.31 o -2 4 2 1100.30 1019.78 12.91 o -1 4 2 775.26 931.12 13.89 o 0 4 2 18551.99 19638.08 265.37 o 1 4 2 689.18 779.16 10.85 o 2 4 2 26400.46 28019.73 249.98 o 3 4 2 740.49 793.24 10.35 o 4 4 2 11383.70 11200.44 101.79 o 5 4 2 917.37 929.02 13.90 o 6 4 2 3215.10 3180.71 38.36 o 7 4 2 234.56 240.58 11.02 o 8 4 2 716.98 686.28 18.54 o -9 5 2 1247.72 1250.63 21.22 o -8 5 2 153.38 148.53 5.92 o -7 5 2 658.19 688.54 11.12 o -6 5 2 7059.23 6963.82 68.33 o -5 5 2 5271.01 5174.21 57.97 o -4 5 2 1393.36 1361.19 17.53 o -3 5 2 969.73 1063.21 13.96 o -2 5 2 5072.88 5086.30 76.08 o -1 5 2 5050.33 5047.74 56.21 o 0 5 2 17.75 21.95 2.43 o 1 5 2 1588.02 1703.02 23.17 o 2 5 2 3850.33 3943.59 80.99 o 3 5 2 1271.91 1276.59 17.13 o 4 5 2 460.45 439.10 8.34 o 5 5 2 66.72 72.91 4.63 o 6 5 2 1400.68 1398.58 20.99 o 7 5 2 1390.23 1372.12 24.04 o 8 5 2 25.64 19.00 4.07 o -9 6 2 1300.20 1286.64 20.64 o -8 6 2 492.48 484.15 10.28 o -7 6 2 2640.86 2655.48 29.82 o -6 6 2 84.56 87.88 3.70 o -5 6 2 1206.43 1214.06 16.55 o -4 6 2 73.97 84.67 3.33 o -3 6 2 8842.50 8710.05 99.76 o -2 6 2 1203.66 1161.11 14.95 o -1 6 2 2443.62 2650.54 40.66 o 0 6 2 956.82 992.49 17.73 o 1 6 2 15264.23 15517.09 166.69 o 2 6 2 9060.41 9305.88 97.40 o 3 6 2 163.84 179.05 5.03 o 4 6 2 126.40 119.80 5.14 o 5 6 2 2872.75 2889.12 40.11 o 6 6 2 216.75 219.67 13.01 o 7 6 2 1012.51 996.95 19.66 o -9 7 2 688.15 699.07 15.22 o -8 7 2 261.68 263.13 8.67 o -7 7 2 699.47 725.63 11.62 o -6 7 2 771.83 783.55 12.00 o -5 7 2 472.16 490.40 9.46 o -4 7 2 2448.74 2346.92 31.48 o -3 7 2 1761.45 1685.70 22.13 o -2 7 2 444.49 465.16 8.98 o -1 7 2 10566.13 10675.14 121.56 o 0 7 2 3639.47 3748.20 48.37 o 1 7 2 332.64 346.50 9.87 o 2 7 2 115.25 132.11 5.25 o 3 7 2 46.65 55.72 6.78 o 4 7 2 2413.00 2360.93 33.53 o 5 7 2 436.85 443.53 11.52 o 6 7 2 278.49 263.79 8.78 o 7 7 2 6.25 5.17 3.67 o -8 8 2 737.53 735.74 15.31 o -7 8 2 724.57 744.45 13.01 o -6 8 2 216.11 249.49 6.33 o -5 8 2 580.68 571.99 14.17 o -4 8 2 16973.50 17035.37 206.01 o -3 8 2 1138.41 1153.70 17.83 o -2 8 2 101.40 102.03 7.11 o -1 8 2 955.85 903.62 14.94 o 0 8 2 6380.59 6350.26 80.20 o 1 8 2 93.95 71.18 5.74 o 2 8 2 3571.29 3616.42 51.36 o 3 8 2 369.47 368.99 9.31 o 4 8 2 1680.64 1621.37 34.02 o 5 8 2 758.33 777.06 17.80 o 6 8 2 147.03 147.62 7.99 o -7 9 2 5.39 2.42 3.33 o -6 9 2 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