data_2240883 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.7844 _cell_length_b 33.7133 _cell_length_c 4.6325 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7691 _cod_data_source_file hb7440Isup2.hkl _cod_data_source_block I _shelx_title ' 6-Bromo-7-fluoro-4-oxo-4H-chromene-3-carbaldehyde' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.68 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 0 129.25 146.56 7.84 o 4 0 0 6555.06 6849.36 184.66 o 6 0 0 69.60 35.85 19.99 o 1 1 0 2824.40 3470.79 39.20 o 2 1 0 24236.67 26871.57 859.17 o 3 1 0 109.22 120.05 6.71 o 4 1 0 744.49 893.16 53.65 o 5 1 0 95.05 74.47 14.39 o 6 1 0 1562.48 1597.70 42.42 o 7 1 0 6.01 38.07 28.73 o 1 2 0 3439.16 3698.30 41.36 o 2 2 0 0.71 9.28 6.60 o 3 2 0 186.32 229.57 10.32 o 4 2 0 3758.66 3995.90 78.41 o 5 2 0 258.79 282.96 23.16 o 6 2 0 15.98 0.00 27.48 o 7 2 0 14.05 -25.75 31.07 o 1 3 0 2033.87 2359.43 34.36 o 2 3 0 5245.87 5900.07 220.24 o 3 3 0 378.13 490.38 30.23 o 4 3 0 3.94 2.16 12.53 o 5 3 0 502.50 531.05 26.63 o 6 3 0 2541.13 2695.40 52.19 o 7 3 0 233.37 270.94 24.47 o 1 4 0 2173.71 2203.52 24.47 o 2 4 0 729.19 845.17 24.30 o 3 4 0 4955.14 5280.07 127.89 o 4 4 0 3507.23 3891.36 166.27 o 5 4 0 580.85 619.15 28.36 o 6 4 0 14.84 0.00 27.42 o 7 4 0 199.96 213.03 23.28 o 1 5 0 4894.50 4928.56 52.53 o 2 5 0 3364.49 3513.78 157.99 o 3 5 0 988.42 1011.27 25.46 o 4 5 0 84.36 83.82 9.44 o 5 5 0 1266.88 1308.90 34.02 o 6 5 0 897.97 925.05 36.31 o 7 5 0 11.95 -32.50 32.50 o 0 6 0 2863.24 1918.55 14.97 o 1 6 0 690.56 668.94 24.76 o 2 6 0 324.50 362.19 19.05 o 3 6 0 1845.89 2016.11 43.03 o 4 6 0 2734.42 2943.71 107.24 o 5 6 0 610.24 671.77 28.73 o 6 6 0 117.26 130.52 19.23 o 7 6 0 831.16 743.49 43.21 o 1 7 0 1688.85 1545.69 97.19 o 2 7 0 3452.63 3681.32 164.88 o 3 7 0 2438.78 2753.12 155.37 o 4 7 0 4.91 3.20 16.31 o 5 7 0 993.63 1116.66 33.57 o 6 7 0 59.19 67.68 17.50 o 7 7 0 1314.69 1210.54 47.72 o 0 8 0 60.00 50.09 4.35 o 1 8 0 11037.71 9522.63 609.61 o 2 8 0 111.38 113.61 7.69 o 3 8 0 1752.66 1890.11 46.97 o 4 8 0 105.23 115.92 12.11 o 5 8 0 2519.42 2571.51 44.67 o 6 8 0 110.09 101.64 18.32 o 7 8 0 784.41 768.17 41.60 o 1 9 0 6962.45 5772.02 353.52 o 2 9 0 626.87 586.74 47.61 o 3 9 0 6319.34 6742.78 168.95 o 4 9 0 84.82 95.34 12.05 o 5 9 0 1073.62 1110.60 33.87 o 6 9 0 72.82 64.88 18.29 o 7 9 0 595.50 576.60 39.44 o 0 10 0 2820.58 2109.64 20.36 o 1 10 0 7404.21 6017.40 346.26 o 2 10 0 1104.46 1073.55 58.83 o 3 10 0 2874.82 2856.09 108.74 o 4 10 0 212.16 236.37 18.78 o 5 10 0 1360.40 1476.61 37.13 o 6 10 0 181.78 201.61 19.63 o 7 10 0 192.36 210.71 23.74 o 1 11 0 3287.35 2637.98 118.35 o 2 11 0 221.38 199.96 8.81 o 3 11 0 2649.33 2554.25 112.45 o 4 11 0 1852.65 1919.74 35.09 o 5 11 0 3154.88 3084.81 48.75 o 6 11 0 32.18 36.18 18.90 o 7 11 0 278.47 266.04 25.38 o 0 12 0 154.22 119.84 8.64 o 1 12 0 4993.61 3922.73 226.08 o 2 12 0 19.90 23.10 6.21 o 3 12 0 2593.44 2480.54 88.22 o 4 12 0 2869.90 3012.14 42.06 o 5 12 0 217.47 226.75 16.92 o 6 12 0 20.17 6.12 25.65 o 7 12 0 210.99 207.76 24.74 o 1 13 0 2671.99 1975.10 114.40 o 2 13 0 2102.72 1894.58 97.95 o 3 13 0 5556.80 5228.90 324.71 o 4 13 0 29.44 13.91 18.05 o 5 13 0 18.37 -18.38 22.31 o 6 13 0 734.72 762.85 35.55 o 7 13 0 648.36 645.14 40.63 o 0 14 0 2566.45 1915.66 23.71 o 1 14 0 10113.76 8219.08 390.62 o 2 14 0 12.65 21.27 5.77 o 3 14 0 2217.63 2129.45 45.94 o 4 14 0 2670.63 2734.20 41.24 o 5 14 0 2430.42 2469.13 46.32 o 6 14 0 16.47 31.44 25.99 o 7 14 0 31.80 -33.17 33.17 o 1 15 0 7743.31 6206.95 105.01 o 2 15 0 6233.32 5582.07 326.11 o 3 15 0 1479.71 1396.27 104.49 o 4 15 0 842.81 828.64 27.91 o 5 15 0 565.46 621.25 29.31 o 6 15 0 605.22 598.91 34.24 o 7 15 0 438.31 469.09 37.83 o 0 16 0 3697.79 2691.26 29.25 o 1 16 0 1834.82 1376.92 44.77 o 2 16 0 806.42 785.88 34.88 o 3 16 0 1801.07 1725.06 90.49 o 4 16 0 1237.43 1236.53 31.56 o 5 16 0 656.50 625.81 30.74 o 6 16 0 1.61 -16.49 26.63 o 7 16 0 114.03 119.66 23.92 o 1 17 0 1460.78 1212.68 47.98 o 2 17 0 5341.26 4550.00 160.33 o 3 17 0 690.57 654.52 46.79 o 4 17 0 113.54 101.31 13.63 o 5 17 0 539.10 551.47 29.03 o 6 17 0 507.16 497.72 33.87 o 0 18 0 7785.35 6346.62 46.87 o 1 18 0 608.65 612.61 14.46 o 2 18 0 1494.63 1433.97 68.28 o 3 18 0 52.65 36.25 11.14 o 4 18 0 1837.27 1785.80 36.88 o 5 18 0 207.02 188.80 17.77 o 6 18 0 135.83 153.26 20.63 o 1 19 0 169.33 161.20 10.01 o 2 19 0 1756.45 1365.71 53.41 o 3 19 0 67.96 70.66 11.56 o 4 19 0 5.47 13.54 19.51 o 5 19 0 204.64 171.88 18.11 o 6 19 0 1273.18 1303.15 43.58 o 0 20 0 3519.42 2810.86 34.11 o 1 20 0 1.33 7.03 11.99 o 2 20 0 440.44 351.86 29.69 o 3 20 0 689.60 655.36 24.22 o 4 20 0 2740.40 2636.66 44.61 o 5 20 0 20.03 30.68 23.59 o 6 20 0 598.64 591.42 37.40 o 1 21 0 261.04 219.67 29.41 o 2 21 0 3039.41 2429.12 89.73 o 3 21 0 283.77 283.75 19.96 o 4 21 0 0.86 -16.01 19.11 o 5 21 0 916.34 925.81 35.00 o 6 21 0 1601.28 1546.70 46.41 o 0 22 0 7091.19 5991.26 51.25 o 1 22 0 382.85 335.03 12.71 o 2 22 0 14.46 4.84 14.55 o 3 22 0 23.36 22.46 16.89 o 4 22 0 1572.08 1437.29 36.70 o 5 22 0 1712.45 1604.18 42.79 o 6 22 0 4.59 -23.62 29.31 o 1 23 0 701.99 598.71 37.69 o 2 23 0 4496.07 3797.51 45.95 o 3 23 0 1429.14 1392.71 32.65 o 4 23 0 6.42 6.66 20.02 o 5 23 0 7.87 25.35 17.01 o 6 23 0 1754.02 1616.90 48.63 o 0 24 0 2696.56 2306.93 35.09 o 1 24 0 1700.44 1544.72 30.49 o 2 24 0 2.39 21.06 15.09 o 3 24 0 405.29 385.27 23.52 o 4 24 0 2408.66 2205.56 44.19 o 5 24 0 846.28 845.02 35.45 o 6 24 0 280.64 257.82 23.83 o 1 25 0 2035.60 1758.93 32.90 o 2 25 0 1691.41 1475.36 31.92 o 3 25 0 1282.08 1158.41 31.74 o 4 25 0 28.54 24.10 22.64 o 5 25 0 21.14 -22.76 26.08 o 6 25 0 167.00 167.10 23.77 o 0 26 0 1278.70 1248.85 29.28 o 1 26 0 2353.36 2137.72 36.34 o 2 26 0 10.42 12.84 16.89 o 3 26 0 549.44 488.17 24.92 o 4 26 0 479.73 412.15 27.82 o 5 26 0 641.35 639.38 34.94 o 6 26 0 107.33 101.92 22.28 o 1 27 0 1638.87 1562.80 33.23 o 2 27 0 912.97 862.58 28.36 o 3 27 0 1472.53 1298.25 34.72 o 4 27 0 113.76 103.56 16.59 o 5 27 0 609.99 585.98 34.27 o 0 28 0 219.45 217.44 19.72 o 1 28 0 1367.80 1261.39 31.10 o 2 28 0 58.93 -1.95 18.44 o 3 28 0 1190.53 1046.18 33.72 o 4 28 0 185.19 167.74 18.02 o 5 28 0 828.65 837.01 38.01 o 1 29 0 1261.87 1227.46 31.86 o 2 29 0 8.57 8.03 18.50 o 3 29 0 373.91 343.52 25.81 o 4 29 0 18.80 -0.37 23.62 o 5 29 0 913.49 923.05 39.47 o 0 30 0 17.82 -7.91 18.35 o 1 30 0 1493.05 1420.16 34.45 o 2 30 0 237.01 207.64 15.67 o 3 30 0 561.88 575.23 29.73 o 4 30 0 13.59 -19.14 24.83 o 5 30 0 77.84 87.40 20.33 o 1 31 0 2694.64 2694.52 45.83 o 2 31 0 30.32 -12.26 20.12 o 3 31 0 1416.30 1215.14 37.04 o 4 31 0 34.08 25.93 24.19 o 5 31 0 237.64 206.94 22.22 o 0 32 0 1528.06 1507.53 37.55 o 1 32 0 1624.85 1702.42 37.98 o 2 32 0 23.12 24.65 20.69 o 3 32 0 1251.75 1143.68 37.55 o 4 32 0 271.49 262.08 20.54 o 5 32 0 260.16 239.20 22.64 o 1 33 0 14.02 41.39 14.33 o 2 33 0 398.03 449.09 27.24 o 3 33 0 393.11 365.77 29.73 o 4 33 0 18.87 17.35 26.81 o 0 34 0 102.19 109.98 15.52 o 1 34 0 66.88 71.76 15.64 o 2 34 0 7.66 17.01 21.82 o 3 34 0 431.55 408.77 29.92 o 4 34 0 510.03 564.58 35.55 o 1 35 0 43.39 84.02 15.52 o 2 35 0 2770.73 2974.13 54.11 o 3 35 0 106.90 91.57 18.87 o 4 35 0 0.36 -9.22 28.39 o 0 36 0 2651.89 2978.39 52.92 o 1 36 0 46.98 41.18 16.68 o 2 36 0 253.70 283.33 20.82 o 3 36 0 184.52 220.63 20.27 o 4 36 0 1478.63 1383.28 46.44 o 1 37 0 603.09 731.32 33.69 o 2 37 0 1337.94 1556.47 44.71 o 3 37 0 8.84 23.98 26.23 o 4 37 0 14.58 44.64 30.13 o 0 38 0 1599.18 1843.90 45.25 o 1 38 0 507.24 580.47 32.87 o 2 38 0 75.13 93.67 19.84 o 3 38 0 84.61 116.07 20.15 o 1 39 0 110.35 74.41 19.75 o 2 39 0 1153.07 1208.41 43.12 o 3 39 0 12.91 0.88 29.92 o 0 40 0 1581.09 1878.17 49.00 o 1 40 0 33.70 35.55 27.39 o 2 40 0 13.54 -6.03 29.34 o 3 40 0 52.82 66.19 21.42 o 1 41 0 62.12 101.80 20.69 o 2 41 0 720.80 890.54 39.93 o 0 42 0 895.48 1053.81 42.79 o 1 42 0 34.79 27.66 21.00 o 2 42 0 68.53 89.08 21.88 o 1 43 0 82.45 128.09 22.73 o 1 0 1 2608.69 2857.26 46.24 o 2 0 1 126.64 140.17 5.54 o 3 0 1 5902.01 6573.60 97.50 o 4 0 1 362.74 392.57 10.88 o 5 0 1 2452.72 2683.13 46.99 o 6 0 1 32.97 -6.79 26.42 o 7 0 1 334.28 323.25 26.84 o -7 1 1 484.11 502.01 39.84 o -6 1 1 467.72 463.49 31.59 o -5 1 1 1187.80 1246.24 36.25 o -4 1 1 6.70 -5.10 23.08 o -3 1 1 3360.02 3676.78 170.03 o -2 1 1 737.90 853.94 25.23 o -1 1 1 4626.41 5327.22 55.78 o 0 1 1 252.83 337.28 8.64 o 1 1 1 4298.70 4730.08 29.41 o 2 1 1 884.90 902.95 66.07 o 3 1 1 3278.82 3302.50 26.33 o 4 1 1 0.60 10.51 12.50 o -7 2 1 491.98 415.13 40.02 o -6 2 1 34.55 24.19 26.05 o -5 2 1 1594.49 1679.47 38.71 o -4 2 1 420.66 465.01 15.89 o -3 2 1 2036.14 2307.30 32.88 o -2 2 1 980.27 1190.78 50.88 o -1 2 1 4758.85 5421.12 220.94 o 0 2 1 657.63 718.45 11.47 o 1 2 1 5190.01 5645.89 32.13 o 2 2 1 852.50 838.32 113.38 o 3 2 1 1707.64 1770.73 21.97 o 4 2 1 418.00 455.77 16.27 o -7 3 1 634.72 617.11 40.66 o -6 3 1 1034.51 1038.02 38.04 o -5 3 1 1052.60 1107.07 33.75 o -4 3 1 260.74 280.80 20.24 o -3 3 1 1335.62 1420.13 40.46 o -2 3 1 7154.74 8279.53 206.54 o -1 3 1 4002.94 4651.77 41.84 o 0 3 1 687.51 833.21 12.48 o 1 3 1 3661.57 4040.15 27.75 o 2 3 1 7132.60 5914.62 686.75 o 3 3 1 1459.14 1304.78 17.59 o -7 4 1 367.56 287.04 26.99 o -6 4 1 67.50 77.51 19.57 o -5 4 1 1324.72 1436.53 36.40 o -4 4 1 1791.36 1910.27 34.39 o -3 4 1 2323.07 2436.96 41.56 o -2 4 1 58.39 62.57 6.42 o -1 4 1 7530.58 8830.29 237.57 o 0 4 1 18174.36 20004.16 586.22 o 1 4 1 5996.20 6470.61 198.66 o 2 4 1 36.90 28.35 4.99 o 3 4 1 2589.92 2250.61 33.14 o -7 5 1 175.89 159.31 24.74 o -6 5 1 1121.79 1196.79 38.89 o -5 5 1 1595.32 1732.03 39.17 o -4 5 1 8.73 20.72 16.28 o -3 5 1 2508.79 2745.33 94.08 o -2 5 1 3214.63 3466.05 45.66 o -1 5 1 16032.96 18201.86 591.91 o 0 5 1 3161.55 3559.65 168.12 o 1 5 1 16970.75 17052.97 636.83 o 2 5 1 3069.63 2141.80 150.47 o 3 5 1 2492.41 2053.08 48.75 o -7 6 1 113.67 135.30 22.76 o -6 6 1 20.02 3.07 25.62 o -5 6 1 225.99 191.88 17.41 o -4 6 1 2279.78 2407.11 38.71 o -3 6 1 2293.50 2484.80 79.23 o -2 6 1 341.47 398.55 10.52 o -1 6 1 15860.81 17883.92 524.55 o 0 6 1 16021.38 17182.77 808.80 o 1 6 1 15740.99 15362.36 746.93 o 2 6 1 376.75 281.26 13.91 o 3 6 1 2573.45 2064.19 62.43 o -7 7 1 90.52 4.56 34.48 o -6 7 1 568.05 620.76 34.05 o -5 7 1 576.23 651.80 28.39 o -4 7 1 1150.42 1267.05 30.37 o -3 7 1 1200.29 1304.66 18.51 o -2 7 1 6697.78 7288.47 201.48 o -1 7 1 1057.58 1294.23 61.34 o 0 7 1 347.66 331.83 14.99 o 1 7 1 1428.72 1430.40 91.39 o 2 7 1 6123.79 4244.78 181.24 o 3 7 1 1269.65 985.85 74.89 o -7 8 1 96.53 128.00 23.34 o -6 8 1 279.95 257.79 22.55 o -5 8 1 392.02 395.26 25.93 o -4 8 1 4428.59 4788.33 52.47 o -3 8 1 507.89 613.54 48.33 o -2 8 1 443.51 486.88 16.48 o -1 8 1 896.22 997.14 27.05 o 0 8 1 3940.81 4029.05 115.06 o 1 8 1 1136.26 1033.53 62.48 o 2 8 1 437.53 330.41 10.19 o 3 8 1 569.58 465.43 12.75 o -7 9 1 113.79 82.59 23.31 o -6 9 1 2655.20 2894.76 53.50 o -5 9 1 26.73 -0.18 21.24 o -4 9 1 244.77 272.49 22.09 o -3 9 1 146.17 163.02 12.37 o -2 9 1 11998.28 13380.03 429.17 o -1 9 1 1234.01 1491.01 57.67 o 0 9 1 2253.96 2386.78 97.03 o 1 9 1 1159.00 1125.95 73.56 o 2 9 1 11263.67 7859.74 181.54 o 3 9 1 157.30 122.21 13.94 o -7 10 1 25.40 2.68 32.59 o -6 10 1 28.89 5.33 28.39 o -5 10 1 94.05 86.40 15.09 o -4 10 1 6055.53 6568.41 86.37 o -3 10 1 251.58 286.75 12.23 o -2 10 1 1573.41 1912.66 54.66 o -1 10 1 112.08 104.34 9.04 o 0 10 1 13692.26 13218.74 714.25 o 1 10 1 149.10 134.04 12.08 o 2 10 1 1610.39 1277.72 19.28 o 3 10 1 311.51 209.60 19.02 o -7 11 1 65.18 42.70 22.82 o -6 11 1 1060.12 1106.95 39.44 o -5 11 1 4.68 4.41 21.39 o -4 11 1 27.74 4.14 19.60 o -3 11 1 279.55 311.86 38.88 o -2 11 1 9954.81 10799.86 358.40 o -1 11 1 910.57 1006.72 49.29 o 0 11 1 690.22 657.47 26.84 o 1 11 1 821.36 735.36 33.95 o 2 11 1 10351.89 7327.35 56.79 o 3 11 1 319.57 225.69 11.77 o -7 12 1 12.60 -19.36 33.02 o -6 12 1 1.85 -27.72 27.82 o -5 12 1 189.98 203.20 17.13 o -4 12 1 3019.73 3230.16 45.34 o -3 12 1 19.50 9.46 10.40 o -2 12 1 62.67 71.16 6.47 o -1 12 1 2859.93 3134.34 164.67 o 0 12 1 3364.39 3169.32 207.11 o 1 12 1 2759.02 2446.29 123.33 o 2 12 1 61.08 53.06 6.25 o 3 12 1 2.85 16.35 12.66 o -7 13 1 509.91 500.61 39.01 o -6 13 1 1739.12 1760.45 46.11 o -5 13 1 30.33 22.43 15.79 o -4 13 1 5.00 -18.56 18.56 o -3 13 1 633.20 713.63 35.23 o -2 13 1 2928.84 2929.12 89.79 o -1 13 1 153.18 142.52 12.39 o 0 13 1 20.21 12.94 8.19 o 1 13 1 146.68 100.51 6.29 o 2 13 1 2934.97 1997.52 20.14 o 3 13 1 543.18 368.99 13.75 o -7 14 1 179.19 149.73 25.32 o -6 14 1 21.46 -29.25 29.25 o -5 14 1 290.99 305.27 26.29 o -4 14 1 2799.66 2998.38 44.95 o -3 14 1 1452.74 1517.35 63.33 o -2 14 1 1218.12 1401.50 64.58 o -1 14 1 1523.87 1523.35 51.80 o 0 14 1 6096.21 5638.10 195.18 o 1 14 1 1170.52 945.92 56.06 o 2 14 1 1262.24 1015.71 15.69 o 3 14 1 1587.21 1102.95 41.46 o -6 15 1 316.66 335.82 32.11 o -5 15 1 888.34 900.34 33.96 o -4 15 1 588.95 657.49 27.33 o -3 15 1 1827.49 1874.22 23.93 o -2 15 1 1951.29 1930.18 66.92 o -1 15 1 2372.33 2307.59 110.33 o 0 15 1 391.37 361.06 18.58 o 1 15 1 2946.52 2349.99 69.07 o 2 15 1 1894.48 1352.77 17.90 o 3 15 1 2038.16 1490.66 25.50 o -6 16 1 79.57 88.47 19.60 o -5 16 1 1071.50 1144.17 37.31 o -4 16 1 725.59 805.15 28.00 o -3 16 1 496.43 535.34 22.06 o -2 16 1 289.66 291.48 16.74 o -1 16 1 3310.79 3146.00 217.27 o 0 16 1 1826.70 1575.83 87.83 o 1 16 1 3478.59 2650.66 106.70 o 2 16 1 275.69 206.92 11.14 o -6 17 1 250.47 211.99 21.55 o -5 17 1 1288.01 1411.94 40.66 o -4 17 1 722.74 806.22 28.82 o -3 17 1 3523.08 3686.83 45.50 o -2 17 1 687.65 690.04 23.84 o -1 17 1 2772.60 2600.43 112.28 o 0 17 1 1.06 2.32 9.22 o 1 17 1 2778.01 2097.61 34.98 o 2 17 1 789.78 610.90 19.11 o -6 18 1 0.21 14.06 27.12 o -5 18 1 2518.41 2544.67 48.97 o -4 18 1 437.12 421.76 25.59 o -3 18 1 3422.10 3626.27 45.71 o 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