data_2240618 _cell_angle_alpha 90.000 _cell_angle_beta 131.453 _cell_angle_gamma 90.000 _cell_length_a 7.8158 _cell_length_b 6.4651 _cell_length_c 12.7250 _exptl_crystal_F_000 362.00 _reflns_d_resolution_high 0.6412 _cod_data_source_file br2249Isup2.hkl _cod_data_source_block I _shelx_title ; 14KK022 in P2/c #13 ; _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.18 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -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 8544.40 9196.70 160.87 o 3 0 0 6496.70 6769.19 83.06 o 4 0 0 11351.62 12045.18 119.84 o 5 0 0 4676.14 4820.87 94.95 o 6 0 0 6557.75 6389.27 138.84 o 7 0 0 1712.49 1611.21 56.02 o 8 0 0 966.99 1037.77 66.51 o 1 1 0 6993.49 7648.63 58.76 o 2 1 0 1085.55 1102.02 15.84 o 3 1 0 3088.11 3181.47 32.35 o 4 1 0 458.42 452.69 12.61 o 5 1 0 2522.08 2572.88 54.08 o 6 1 0 1707.25 1726.96 50.28 o 7 1 0 792.96 790.24 39.59 o 8 1 0 70.18 72.16 10.50 o 9 1 0 312.09 372.77 52.41 o 0 2 0 2699.59 2859.79 34.00 o 1 2 0 7016.86 7491.25 49.38 o 2 2 0 4741.97 4901.57 40.99 o 3 2 0 350.36 397.18 12.07 o 4 2 0 797.65 786.57 19.35 o 5 2 0 1483.36 1515.49 39.36 o 6 2 0 691.09 662.83 24.37 o 7 2 0 261.98 271.78 15.31 o 8 2 0 126.63 123.15 13.90 o 0 3 0 11882.16 12232.51 168.04 o 1 3 0 14149.86 14790.43 121.13 o 2 3 0 3006.86 3060.20 36.40 o 3 3 0 3020.93 2941.23 43.26 o 4 3 0 3296.48 3283.26 48.40 o 5 3 0 6712.54 6631.19 98.86 o 6 3 0 2907.08 2776.99 60.56 o 7 3 0 1956.46 1987.70 60.07 o 8 3 0 642.51 655.72 44.81 o 0 4 0 9457.07 9308.46 80.54 o 1 4 0 2662.34 2639.96 28.83 o 2 4 0 2826.33 2781.14 32.79 o 3 4 0 460.03 443.94 13.13 o 4 4 0 2732.22 2654.49 36.02 o 5 4 0 1493.36 1446.65 29.64 o 6 4 0 1887.02 1763.13 59.67 o 7 4 0 462.03 429.56 25.24 o 8 4 0 402.83 362.46 30.44 o 0 5 0 719.15 726.16 23.26 o 1 5 0 28.95 37.32 3.68 o 2 5 0 117.97 121.92 7.12 o 3 5 0 5.36 13.92 3.06 o 4 5 0 310.20 313.99 15.46 o 5 5 0 44.21 37.19 6.28 o 6 5 0 185.98 172.38 14.48 o 7 5 0 72.71 84.41 12.19 o 0 6 0 5154.48 5247.39 89.66 o 1 6 0 4896.85 4904.52 73.01 o 2 6 0 2949.58 2858.75 39.75 o 3 6 0 1106.47 1088.90 26.18 o 4 6 0 1573.81 1558.24 37.10 o 5 6 0 2480.99 2484.35 53.32 o 6 6 0 1776.72 1826.18 48.29 o 7 6 0 698.87 563.75 71.87 o 0 7 0 2861.56 2909.28 108.60 o 1 7 0 2954.68 2972.69 75.12 o 2 7 0 713.07 690.10 24.28 o 3 7 0 845.54 899.67 34.98 o 4 7 0 964.85 977.66 37.56 o 5 7 0 1418.42 1495.14 81.41 o 6 7 0 513.88 491.93 66.54 o 0 8 0 44.61 39.31 9.65 o 1 8 0 84.77 73.35 9.65 o 2 8 0 11.78 7.44 5.58 o 3 8 0 105.15 83.25 11.35 o 4 8 0 0.27 4.08 5.23 o 5 8 0 9.26 -1.73 10.13 o 0 9 0 1674.76 1571.85 80.82 o 1 9 0 877.69 871.83 47.62 o 2 9 0 650.48 665.38 32.61 o 3 9 0 405.30 378.24 45.94 o -9 1 1 1181.14 1282.65 56.76 o -8 1 1 923.59 945.08 59.74 o -7 1 1 1570.67 1616.91 65.89 o -6 1 1 1419.83 1462.87 35.91 o -5 1 1 6740.22 7027.93 90.12 o -4 1 1 10968.54 11500.38 73.08 o -3 1 1 18924.03 19871.03 214.55 o -2 1 1 4262.79 4460.33 63.39 o 1 1 1 19132.25 20590.54 167.82 o 2 1 1 10013.01 10255.65 139.06 o 3 1 1 9591.86 9569.58 175.09 o 4 1 1 1342.03 1356.16 24.78 o 5 1 1 1439.63 1462.03 31.46 o 6 1 1 1267.40 1335.71 70.89 o 7 1 1 1992.48 2140.63 83.08 o 8 1 1 705.74 751.91 30.38 o -9 2 1 901.58 1094.09 53.84 o -8 2 1 1177.53 1213.76 49.96 o -7 2 1 673.15 665.20 23.91 o -6 2 1 3007.87 3024.95 75.15 o -5 2 1 2567.94 2577.65 36.92 o -4 2 1 10786.56 10591.74 80.99 o -3 2 1 9176.40 9307.01 68.16 o -2 2 1 9991.18 10520.44 174.36 o -1 2 1 262.91 293.65 5.18 o 0 2 1 11879.14 12330.58 88.27 o 1 2 1 12310.17 12689.49 79.66 o 2 2 1 21904.12 22353.32 210.78 o 3 2 1 4859.32 5080.75 76.80 o 4 2 1 3425.18 3523.34 109.90 o 5 2 1 1280.99 1287.97 43.06 o 6 2 1 3399.59 3499.18 108.16 o 7 2 1 1523.09 1597.80 58.64 o 8 2 1 1304.85 1517.83 99.31 o -9 3 1 77.05 66.69 23.54 o -8 3 1 9.57 11.21 5.51 o -7 3 1 89.81 80.23 9.59 o -6 3 1 9.19 11.08 3.17 o -5 3 1 106.09 103.50 7.62 o -4 3 1 162.82 193.90 10.72 o -3 3 1 736.77 737.70 18.16 o -2 3 1 799.71 879.67 14.45 o -1 3 1 509.34 504.99 8.93 o 0 3 1 715.24 754.77 11.37 o 1 3 1 178.52 197.37 7.50 o 2 3 1 5.67 39.18 6.26 o 3 3 1 1470.37 1441.81 26.23 o 4 3 1 23.87 20.98 3.94 o 5 3 1 60.71 49.18 6.24 o 6 3 1 67.23 61.58 7.62 o 7 3 1 217.53 214.83 17.97 o 8 3 1 8.02 33.19 13.97 o -8 4 1 706.78 692.00 36.88 o -7 4 1 352.80 353.14 20.05 o -6 4 1 405.21 382.55 17.77 o -5 4 1 2456.02 2308.49 35.37 o -4 4 1 4268.42 4189.67 48.13 o -3 4 1 2292.55 2221.46 27.47 o -2 4 1 1872.41 1848.61 26.39 o -1 4 1 1964.30 2040.00 21.21 o 0 4 1 2730.44 2636.00 25.45 o 1 4 1 5307.92 5494.55 46.11 o 2 4 1 5654.36 5576.40 46.52 o 3 4 1 2966.31 2988.40 36.23 o 4 4 1 1764.31 1708.11 28.68 o 5 4 1 901.32 890.38 24.51 o 6 4 1 792.11 775.56 43.52 o 7 4 1 1123.12 1093.64 41.41 o -8 5 1 726.29 694.63 49.74 o -7 5 1 913.12 902.09 32.59 o -6 5 1 857.78 835.04 30.84 o -5 5 1 3799.98 3854.15 63.92 o -4 5 1 4168.97 4073.82 49.29 o -3 5 1 6273.78 6197.62 55.58 o -2 5 1 3922.35 3992.69 62.09 o -1 5 1 3174.68 3275.79 30.18 o 0 5 1 1884.97 1860.59 24.81 o 1 5 1 10419.12 10407.56 86.14 o 2 5 1 7367.98 7299.62 60.05 o 3 5 1 3551.77 3432.77 42.39 o 4 5 1 1100.31 1070.70 32.34 o 5 5 1 1725.05 1703.70 40.10 o 6 5 1 1045.44 1061.12 39.87 o 7 5 1 1373.04 1304.60 70.32 o -7 6 1 21.14 19.49 6.68 o -6 6 1 160.55 159.44 14.93 o -5 6 1 259.65 222.68 14.35 o -4 6 1 1042.43 995.24 25.36 o -3 6 1 203.31 198.29 10.56 o -2 6 1 1021.34 1037.41 20.40 o -1 6 1 102.94 123.50 7.04 o 0 6 1 656.38 656.87 15.89 o 1 6 1 396.34 370.46 13.33 o 2 6 1 1044.46 971.06 22.72 o 3 6 1 25.01 24.44 4.56 o 4 6 1 260.79 239.26 15.87 o 5 6 1 29.57 27.62 6.45 o 6 6 1 117.15 123.22 13.93 o -6 7 1 476.25 498.15 31.22 o -5 7 1 509.80 527.39 28.25 o -4 7 1 1317.58 1357.64 43.89 o -3 7 1 1022.70 983.33 34.77 o -2 7 1 898.32 906.47 28.58 o -1 7 1 351.94 365.37 13.96 o 0 7 1 1259.39 1225.22 23.23 o 1 7 1 979.04 926.19 22.46 o 2 7 1 1509.89 1408.70 37.26 o 3 7 1 668.65 656.92 30.16 o 4 7 1 433.97 420.48 25.01 o 5 7 1 143.03 149.32 13.15 o -5 8 1 1037.37 1106.33 60.27 o -4 8 1 2167.14 2336.02 119.19 o -3 8 1 2043.15 2043.95 77.37 o -2 8 1 1102.35 1085.85 40.06 o -1 8 1 965.81 1026.27 41.77 o 0 8 1 1673.61 1638.85 34.88 o 1 8 1 2062.51 2027.89 43.63 o 2 8 1 2176.66 2184.25 64.13 o 3 8 1 1439.37 1510.79 67.46 o 4 8 1 565.63 599.84 34.94 o -3 9 1 362.24 406.69 30.76 o -2 9 1 137.04 113.15 13.86 o -1 9 1 131.82 107.04 17.46 o 0 9 1 93.72 71.72 14.45 o 1 9 1 510.67 547.65 29.46 o 2 9 1 315.01 284.95 28.69 o 3 9 1 203.64 164.21 65.89 o -9 0 2 1308.59 1209.04 51.82 o -8 0 2 3889.22 4005.39 208.04 o -7 0 2 3699.02 3911.36 126.87 o -6 0 2 5673.31 5757.81 96.93 o -5 0 2 2077.51 2121.33 47.97 o -4 0 2 12616.71 13120.94 193.39 o -3 0 2 13492.45 13900.14 134.54 o -2 0 2 26281.69 25437.29 1168.24 o 0 0 2 16848.10 17068.30 177.82 o 2 0 2 9685.23 9004.86 94.14 o 3 0 2 11921.59 11826.67 184.41 o 4 0 2 7959.72 8516.70 120.76 o 5 0 2 1261.94 1220.76 147.04 o 6 0 2 1896.87 1953.18 142.36 o 7 0 2 701.04 717.65 42.84 o 8 0 2 1001.89 1265.95 96.54 o -9 1 2 452.32 440.01 29.43 o -8 1 2 346.12 327.52 23.96 o -7 1 2 2075.18 2138.67 68.48 o -6 1 2 1057.56 1090.29 28.27 o -5 1 2 469.09 479.05 12.88 o -4 1 2 650.39 649.05 13.05 o -3 1 2 14263.47 14821.49 225.34 o -2 1 2 4695.65 4772.70 78.00 o -1 1 2 5875.69 6256.92 47.61 o 0 1 2 3019.45 2685.05 32.48 o 1 1 2 4305.59 4383.89 40.95 o 2 1 2 1632.08 1733.19 23.02 o 3 1 2 5329.78 5315.16 99.39 o 4 1 2 1582.21 1527.34 30.74 o 5 1 2 1463.18 1484.45 37.57 o 6 1 2 338.17 344.40 20.93 o 7 1 2 313.59 322.13 21.37 o 8 1 2 194.17 229.18 42.75 o -9 2 2 195.00 180.93 16.81 o -8 2 2 612.55 602.40 25.80 o -7 2 2 732.22 678.57 23.60 o -6 2 2 610.90 571.04 16.97 o -5 2 2 758.34 763.08 18.06 o -4 2 2 762.85 761.49 17.15 o -3 2 2 2246.76 2230.11 25.52 o -2 2 2 6270.12 6717.31 53.01 o -1 2 2 765.61 816.29 9.78 o 1 2 2 1406.71 1455.80 19.05 o 2 2 2 859.13 867.68 21.88 o 3 2 2 359.60 332.56 13.95 o 4 2 2 1035.92 1003.53 43.84 o 5 2 2 558.87 558.00 20.36 o 6 2 2 85.73 92.63 10.44 o 7 2 2 95.99 127.99 14.86 o -9 3 2 1095.97 1133.32 72.44 o -8 3 2 1912.97 1877.38 58.48 o -7 3 2 3195.84 3135.84 56.96 o -6 3 2 1693.33 1626.94 32.54 o -5 3 2 3473.36 3355.91 50.94 o -4 3 2 2945.40 2984.19 46.90 o -3 3 2 12244.31 12495.14 143.09 o -2 3 2 17165.29 17339.89 146.01 o -1 3 2 19591.82 19371.96 243.91 o 0 3 2 4317.99 4225.67 42.55 o 1 3 2 7380.20 7521.84 59.33 o 2 3 2 6407.96 6303.20 55.28 o 3 3 2 10315.24 10501.35 91.01 o 4 3 2 5839.04 5743.59 99.26 o 5 3 2 3285.42 3235.44 71.04 o 6 3 2 708.29 708.26 30.13 o 7 3 2 993.24 1087.80 49.85 o -8 4 2 1222.37 1135.47 45.69 o -7 4 2 823.38 797.68 29.88 o -6 4 2 1358.52 1304.29 34.12 o -5 4 2 471.90 468.34 16.70 o -4 4 2 2602.41 2572.29 37.11 o -3 4 2 2330.03 2312.41 29.08 o -2 4 2 8785.05 9032.49 122.40 o -1 4 2 3203.80 3359.48 28.01 o 0 4 2 3532.26 3479.76 32.06 o 1 4 2 702.09 758.54 15.38 o 2 4 2 4195.48 4232.82 41.54 o 3 4 2 2486.86 2405.50 41.53 o 4 4 2 3067.74 2992.85 43.79 o 5 4 2 539.68 501.22 19.51 o 6 4 2 574.11 545.01 25.34 o 7 4 2 224.69 210.90 24.20 o -8 5 2 143.92 104.18 15.11 o -7 5 2 12.44 10.80 5.03 o -6 5 2 63.79 55.16 8.08 o -5 5 2 30.15 28.81 4.57 o -4 5 2 447.43 442.41 14.03 o -3 5 2 57.67 47.59 4.36 o -2 5 2 892.58 922.84 21.30 o -1 5 2 522.25 522.92 11.81 o 0 5 2 772.52 747.41 17.25 o 1 5 2 50.82 57.14 4.72 o 2 5 2 655.46 635.99 16.11 o 3 5 2 329.38 310.34 14.93 o 4 5 2 490.17 476.61 18.48 o 5 5 2 69.85 61.74 8.70 o 6 5 2 129.31 125.59 12.77 o -8 6 2 1005.85 908.10 80.08 o -7 6 2 1433.55 1513.89 62.92 o -6 6 2 1271.68 1283.12 59.35 o -5 6 2 941.87 918.02 41.74 o -4 6 2 1585.52 1588.53 36.85 o -3 6 2 4195.25 4342.25 100.94 o -2 6 2 6356.57 6660.62 147.09 o -1 6 2 3344.91 3343.28 48.10 o 0 6 2 1625.50 1659.89 28.23 o 1 6 2 1988.15 1991.60 30.85 o 2 6 2 2418.46 2393.78 40.29 o 3 6 2 2395.67 2386.86 42.12 o 4 6 2 2417.00 2371.23 47.62 o 5 6 2 1218.09 1236.84 38.28 o 6 6 2 388.51 365.58 37.43 o -7 7 2 787.14 768.58 55.51 o -6 7 2 432.63 450.28 26.88 o -5 7 2 995.24 948.56 41.25 o -4 7 2 732.50 698.52 30.16 o -3 7 2 1772.66 1712.20 46.73 o -2 7 2 2242.99 2265.55 77.69 o -1 7 2 2722.98 2750.44 54.71 o 0 7 2 502.76 473.34 16.76 o 1 7 2 750.43 751.44 19.74 o 2 7 2 840.20 817.22 24.82 o 3 7 2 1771.28 1799.47 41.84 o 4 7 2 914.19 932.54 33.21 o 5 7 2 492.41 546.80 37.26 o -6 8 2 0.31 4.92 8.92 o -5 8 2 32.24 34.72 7.94 o -4 8 2 1.91 -3.49 6.46 o -3 8 2 59.69 48.58 9.07 o -2 8 2 30.51 19.49 6.59 o -1 8 2 85.74 88.62 9.46 o 0 8 2 0.88 9.22 4.54 o 1 8 2 0.87 -2.30 4.19 o 2 8 2 32.52 33.48 10.05 o 3 8 2 60.68 60.88 10.20 o 4 8 2 2.63 1.85 14.90 o -4 9 2 612.81 653.94 144.14 o -3 9 2 1016.24 1058.08 46.52 o -2 9 2 1285.18 1263.35 44.40 o -1 9 2 782.63 773.76 32.34 o 0 9 2 716.34 692.91 37.50 o 1 9 2 313.07 298.89 28.64 o 2 9 2 659.81 819.82 80.29 o -10 1 3 506.00 388.39 48.72 o -9 1 3 908.22 917.15 39.65 o -8 1 3 803.06 816.77 28.96 o -7 1 3 3535.39 3608.46 99.83 o -6 1 3 4533.48 4601.80 55.28 o -5 1 3 7719.30 7645.87 57.31 o -4 1 3 2064.88 2056.49 23.94 o -3 1 3 2742.70 2598.60 28.15 o -2 1 3 1610.76 1589.64 16.29 o -1 1 3 20090.48 19366.89 189.77 o 0 1 3 9576.13 9846.86 69.29 o 1 1 3 5963.23 5792.31 89.88 o 2 1 3 1475.36 1371.94 26.65 o 3 1 3 3295.31 3282.39 56.41 o 4 1 3 2002.55 1996.70 48.52 o 5 1 3 3406.34 3492.18 101.55 o 6 1 3 1590.28 1693.77 53.45 o 7 1 3 824.60 865.55 36.80 o -9 2 3 375.54 390.38 26.48 o -8 2 3 1365.70 1341.12 43.25 o -7 2 3 3053.70 2959.53 62.80 o -6 2 3 8797.88 8884.58 80.47 o -5 2 3 3674.34 3732.23 51.19 o -4 2 3 8366.28 8598.43 80.07 o -3 2 3 5173.64 5582.19 47.57 o -2 2 3 12865.56 12873.91 163.62 o -1 2 3 12901.40 13120.58 138.60 o 0 2 3 32826.59 32357.71 459.07 o 1 2 3 7092.64 7120.27 73.99 o 2 2 3 4626.65 4419.74 91.27 o 3 2 3 1669.50 1709.37 58.74 o 4 2 3 4816.87 4871.39 134.99 o 5 2 3 2665.32 2693.12 78.35 o 6 2 3 2210.47 2338.51 57.75 o 7 2 3 419.41 444.16 26.32 o -9 3 3 83.39 61.50 11.81 o -8 3 3 3.45 2.07 3.66 o -7 3 3 151.57 136.52 10.09 o -6 3 3 93.08 92.17 7.07 o -5 3 3 663.53 663.49 15.69 o -4 3 3 108.70 106.52 5.15 o -3 3 3 457.26 469.74 8.33 o -2 3 3 3.85 15.05 2.48 o -1 3 3 3883.23 4089.50 30.15 o 0 3 3 520.23 562.12 11.46 o 1 3 3 104.73 128.08 5.84 o 2 3 3 55.87 53.80 4.19 o 3 3 3 734.94 740.42 23.71 o 4 3 3 1.47 8.83 3.88 o 5 3 3 106.25 106.13 10.74 o 6 3 3 48.56 64.72 13.29 o 7 3 3 28.80 32.12 16.55 o -9 4 3 353.91 323.78 35.05 o -8 4 3 773.85 732.99 29.36 o -7 4 3 1049.64 1025.15 29.96 o -6 4 3 2681.84 2593.85 51.86 o -5 4 3 4739.25 4622.66 60.45 o -4 4 3 2054.98 2089.66 32.13 o -3 4 3 1150.32 1106.88 17.03 o -2 4 3 6541.13 6611.61 44.77 o -1 4 3 9924.77 9672.23 52.85 o 0 4 3 6248.18 5983.56 67.13 o 1 4 3 4095.86 4147.58 42.91 o 2 4 3 2159.27 2135.60 34.05 o 3 4 3 1151.34 1101.84 28.23 o 4 4 3 1553.98 1483.55 32.75 o 5 4 3 1359.00 1372.83 34.97 o 6 4 3 778.00 785.38 29.87 o -8 5 3 759.32 774.99 30.64 o -7 5 3 2281.12 2247.81 43.07 o -6 5 3 2871.31 2862.87 43.98 o -5 5 3 4927.34 4778.34 76.65 o -4 5 3 1709.81 1658.35 38.67 o -3 5 3 2931.12 2958.21 41.46 o -2 5 3 3983.43 4050.64 38.45 o -1 5 3 7912.20 7890.05 73.88 o 0 5 3 5895.92 5917.28 69.83 o 1 5 3 6632.78 6701.00 63.76 o 2 5 3 1205.47 1207.52 29.28 o 3 5 3 1292.17 1268.81 31.45 o 4 5 3 1956.63 1938.04 41.34 o 5 5 3 2557.45 2595.49 56.58 o 6 5 3 803.14 775.56 39.31 o -8 6 3 154.78 69.57 24.84 o -7 6 3 30.87 36.85 8.10 o -6 6 3 479.10 464.34 23.33 o -5 6 3 256.30 242.78 13.70 o -4 6 3 260.65 264.80 15.53 o -3 6 3 20.44 20.52 4.36 o -2 6 3 705.93 700.50 17.24 o -1 6 3 175.43 173.19 10.41 o 0 6 3 613.96 628.44 17.27 o 1 6 3 68.42 67.07 6.43 o 2 6 3 236.45 223.54 12.43 o 3 6 3 15.27 19.15 4.98 o 4 6 3 440.82 425.89 21.77 o 5 6 3 108.92 106.49 11.69 o -7 7 3 402.44 372.17 38.50 o -6 7 3 913.91 935.88 42.80 o -5 7 3 388.61 355.04 24.99 o -4 7 3 638.04 616.35 28.03 o -3 7 3 331.75 318.03 15.43 o -2 7 3 722.59 746.55 23.29 o -1 7 3 916.04 868.81 23.01 o 0 7 3 1810.51 1781.30 36.42 o 1 7 3 483.89 489.73 16.87 o 2 7 3 429.98 429.40 17.15 o 3 7 3 238.87 238.45 16.49 o 4 7 3 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