data_2241101 _cell_angle_alpha 90.000 _cell_angle_beta 102.827 _cell_angle_gamma 90.000 _cell_length_a 27.3728 _cell_length_b 12.7232 _cell_length_c 12.0881 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7595 _cod_data_source_file hb7496Isup2.hkl _cod_data_source_block I _shelx_title ' 5 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 494.64 _shelx_f_squared_multiplier 1.000 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' 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 41385.88 38787.16 1623.94 o 6 0 0 732.27 861.86 39.80 o 8 0 0 17989.36 18080.94 731.05 o 10 0 0 606.37 688.12 47.05 o 12 0 0 521.38 546.44 51.92 o 14 0 0 8954.99 9264.75 330.39 o 16 0 0 1059.93 1097.04 65.22 o 18 0 0 56.02 5.64 16.20 o 20 0 0 4.06 2.43 26.58 o 22 0 0 32.58 8.45 32.45 o 24 0 0 173.57 243.16 44.30 o 26 0 0 326.22 325.30 45.79 o 28 0 0 2.99 -40.41 40.41 o 30 0 0 89.17 2.53 72.31 o 32 0 0 11.96 -70.57 70.57 o 34 0 0 147.88 88.41 116.03 o 3 1 0 5932.49 6204.39 203.43 o 5 1 0 10844.93 10282.97 272.75 o 7 1 0 55858.52 54154.92 1474.65 o 9 1 0 2429.14 2430.81 77.33 o 11 1 0 72.86 46.40 6.95 o 13 1 0 3286.00 3471.39 99.49 o 15 1 0 1610.60 1588.61 43.02 o 17 1 0 4200.12 4688.91 182.69 o 19 1 0 455.73 464.19 30.98 o 21 1 0 1672.31 1915.77 59.86 o 23 1 0 284.65 232.77 28.76 o 25 1 0 131.21 99.48 27.93 o 27 1 0 31.84 -7.59 28.07 o 29 1 0 0.63 -28.84 28.84 o 31 1 0 184.44 126.51 60.90 o 33 1 0 100.06 55.46 75.77 o 35 1 0 9.19 90.06 62.37 o 0 2 0 7913.92 7720.88 368.85 o 2 2 0 15910.97 14206.47 331.24 o 4 2 0 4427.81 4857.01 140.09 o 6 2 0 400.74 232.05 18.09 o 8 2 0 6079.15 6060.65 210.15 o 10 2 0 10138.53 10323.71 310.20 o 12 2 0 2634.37 2636.72 88.93 o 14 2 0 1530.85 1711.93 52.09 o 16 2 0 1809.42 1974.43 79.42 o 18 2 0 1741.26 1996.15 72.38 o 20 2 0 822.90 820.93 71.54 o 22 2 0 146.21 128.31 24.49 o 24 2 0 242.24 228.38 28.85 o 26 2 0 6.57 -24.77 24.77 o 28 2 0 204.47 196.20 43.52 o 30 2 0 60.29 13.86 42.38 o 32 2 0 9.04 -16.33 41.53 o 34 2 0 6.95 -55.20 55.20 o 1 3 0 21340.44 18545.50 675.53 o 3 3 0 43929.57 43704.95 1090.88 o 5 3 0 51652.61 50202.62 1496.37 o 7 3 0 871.94 781.94 28.66 o 9 3 0 12.59 13.35 5.94 o 11 3 0 1387.31 1572.69 51.33 o 13 3 0 297.02 266.81 20.82 o 15 3 0 729.09 762.80 35.96 o 17 3 0 104.63 115.13 18.56 o 19 3 0 453.91 343.82 30.00 o 21 3 0 162.86 112.44 24.14 o 23 3 0 0.53 -20.75 20.75 o 25 3 0 105.10 58.76 26.54 o 27 3 0 109.43 64.94 28.90 o 29 3 0 5.20 -27.25 27.25 o 31 3 0 35.39 -35.19 35.19 o 33 3 0 0.21 0.08 53.82 o 0 4 0 7629.31 7226.02 311.00 o 2 4 0 18298.76 17677.62 562.24 o 4 4 0 9488.51 9876.66 254.95 o 6 4 0 22457.90 22705.08 733.52 o 8 4 0 1377.06 1446.93 56.88 o 10 4 0 3281.77 3246.96 111.62 o 12 4 0 94.50 95.09 10.32 o 14 4 0 3320.53 3529.23 117.66 o 16 4 0 594.00 551.90 46.61 o 18 4 0 40.91 53.94 15.97 o 20 4 0 67.57 55.29 20.59 o 22 4 0 5.60 -20.82 20.82 o 24 4 0 116.45 80.55 25.07 o 26 4 0 11.63 -26.75 26.75 o 28 4 0 11.99 -25.73 25.73 o 30 4 0 29.77 -29.80 29.80 o 32 4 0 38.68 -14.20 46.63 o 34 4 0 6.00 38.99 71.87 o 1 5 0 151.80 110.18 8.80 o 3 5 0 3096.43 3290.33 101.96 o 5 5 0 1777.13 2058.45 51.70 o 7 5 0 7013.80 6193.24 264.85 o 9 5 0 6850.90 6981.40 215.74 o 11 5 0 1449.66 1542.49 51.95 o 13 5 0 455.55 376.69 24.72 o 15 5 0 125.42 142.91 19.80 o 17 5 0 860.28 976.53 77.67 o 19 5 0 268.50 227.17 20.56 o 21 5 0 146.25 101.65 23.30 o 23 5 0 10.22 -21.57 21.57 o 25 5 0 206.32 199.06 48.55 o 27 5 0 27.69 -26.15 26.15 o 29 5 0 0.89 -37.78 37.78 o 31 5 0 7.60 -40.18 40.18 o 33 5 0 57.82 37.85 71.26 o 0 6 0 2598.20 2957.29 125.01 o 2 6 0 4180.01 4601.87 140.02 o 4 6 0 7401.19 7594.00 255.03 o 6 6 0 7.39 -6.55 10.25 o 8 6 0 281.55 335.75 21.72 o 10 6 0 11518.21 10653.18 548.53 o 12 6 0 991.12 919.99 42.01 o 14 6 0 2235.89 2266.52 134.64 o 16 6 0 1692.19 1861.70 88.08 o 18 6 0 354.42 319.67 36.49 o 20 6 0 336.91 302.49 28.44 o 22 6 0 46.64 26.21 22.89 o 24 6 0 2.29 -22.59 22.59 o 26 6 0 2.78 -26.09 26.09 o 28 6 0 10.35 -33.21 33.21 o 30 6 0 1.98 -42.10 42.10 o 32 6 0 10.02 -59.43 59.43 o 1 7 0 360.53 292.72 23.07 o 3 7 0 1901.58 1817.73 66.69 o 5 7 0 1848.51 1699.20 68.18 o 7 7 0 776.56 591.51 36.44 o 9 7 0 12.44 3.39 9.56 o 11 7 0 820.51 689.77 54.69 o 13 7 0 801.62 795.30 68.77 o 15 7 0 113.66 89.30 21.40 o 17 7 0 3982.77 4396.77 278.86 o 19 7 0 26.65 28.42 18.91 o 21 7 0 997.70 914.75 104.50 o 23 7 0 245.62 304.93 47.24 o 25 7 0 0.00 -28.73 31.47 o 27 7 0 350.68 409.72 67.20 o 29 7 0 192.93 140.14 52.16 o 31 7 0 5.35 14.04 67.57 o 0 8 0 9575.83 9625.45 569.44 o 2 8 0 863.37 823.59 33.14 o 4 8 0 1660.35 1364.21 59.78 o 6 8 0 155.54 113.77 12.21 o 8 8 0 803.43 708.12 53.67 o 10 8 0 406.97 363.04 41.07 o 12 8 0 660.49 585.05 61.99 o 14 8 0 892.57 876.76 85.60 o 16 8 0 248.23 190.29 36.69 o 18 8 0 1380.99 1570.25 178.28 o 20 8 0 914.42 1010.78 93.48 o 22 8 0 12.93 37.10 31.89 o 24 8 0 286.63 356.69 43.47 o 26 8 0 144.19 136.22 39.66 o 28 8 0 4.22 -44.18 53.43 o 30 8 0 16.83 -46.77 46.77 o 1 9 0 3339.83 3356.10 135.28 o 3 9 0 2053.45 1955.06 109.54 o 5 9 0 20.15 11.98 10.68 o 7 9 0 3089.07 2704.19 180.01 o 9 9 0 1983.32 2192.43 114.70 o 11 9 0 1617.13 1783.05 71.86 o 13 9 0 2248.21 2466.31 115.12 o 15 9 0 8.24 12.10 32.94 o 17 9 0 256.58 202.51 43.09 o 19 9 0 3.50 -27.94 27.94 o 21 9 0 53.18 32.27 34.25 o 23 9 0 8.63 -22.49 30.36 o 25 9 0 67.70 28.71 35.29 o 27 9 0 80.12 54.78 61.65 o 29 9 0 1.94 -56.86 56.86 o 0 10 0 5666.20 5341.90 623.56 o 2 10 0 91.80 60.29 34.74 o 4 10 0 2011.82 1893.10 180.91 o 6 10 0 1976.68 1761.28 219.28 o 8 10 0 4.41 20.80 31.55 o 10 10 0 912.16 951.83 90.74 o 12 10 0 48.92 22.32 34.00 o 14 10 0 358.53 310.52 44.59 o 16 10 0 89.70 51.87 37.33 o 18 10 0 29.34 20.15 39.51 o 20 10 0 125.90 182.84 36.47 o 22 10 0 43.34 47.68 38.67 o 24 10 0 137.07 198.77 40.07 o 26 10 0 42.20 -5.72 50.56 o 28 10 0 39.59 -55.86 55.86 o 1 11 0 30.03 35.83 16.35 o 3 11 0 69.54 45.09 22.82 o 5 11 0 318.74 226.58 42.91 o 7 11 0 231.46 290.85 48.62 o 9 11 0 40.36 60.83 36.29 o 11 11 0 865.41 1047.50 100.98 o 13 11 0 353.30 394.28 55.17 o 15 11 0 284.98 211.17 45.18 o 17 11 0 321.47 330.61 50.71 o 19 11 0 276.61 301.73 54.62 o 21 11 0 0.38 -3.84 35.59 o 23 11 0 60.05 10.60 46.56 o 25 11 0 10.95 -37.69 64.95 o 0 12 0 0.16 -9.54 46.46 o 2 12 0 228.07 207.72 54.39 o 4 12 0 92.41 53.27 44.67 o 6 12 0 0.13 -39.95 39.95 o 8 12 0 50.34 45.29 46.42 o 10 12 0 11.91 8.63 45.56 o 12 12 0 198.24 205.04 42.64 o 14 12 0 404.35 419.62 53.17 o 16 12 0 18.64 -33.99 42.90 o 18 12 0 67.39 35.95 54.00 o 20 12 0 49.79 91.36 43.21 o 22 12 0 39.41 10.07 58.16 o 24 12 0 7.14 29.30 65.67 o 1 13 0 54.94 77.08 55.54 o 3 13 0 155.64 197.67 53.64 o 5 13 0 11.18 23.31 46.48 o 7 13 0 60.27 55.09 49.61 o 9 13 0 0.08 -42.89 42.89 o 11 13 0 11.57 -39.63 48.90 o 13 13 0 0.67 -15.32 47.89 o 15 13 0 13.30 -39.07 39.07 o 17 13 0 93.49 27.12 71.54 o 19 13 0 49.43 -55.96 56.68 o 21 13 0 22.12 -55.28 61.77 o 0 14 0 307.37 293.04 126.72 o 2 14 0 1.88 18.39 46.07 o 4 14 0 55.24 22.61 50.46 o 6 14 0 39.81 38.85 46.32 o 8 14 0 58.53 103.46 57.07 o 10 14 0 98.26 117.40 57.24 o 12 14 0 46.48 42.85 50.10 o 14 14 0 154.83 143.50 59.75 o 16 14 0 35.25 29.43 60.22 o 18 14 0 0.01 -42.95 73.87 o 1 15 0 196.38 253.25 93.04 o 3 15 0 622.76 852.64 82.20 o 5 15 0 0.00 75.49 56.70 o 7 15 0 334.40 498.54 71.11 o 9 15 0 26.92 32.41 58.05 o 11 15 0 105.79 53.60 68.59 o 13 15 0 1.70 -22.96 72.01 o 15 15 0 31.34 33.20 82.30 o 0 16 0 18.03 -91.08 112.86 o 2 16 0 29.05 31.18 88.17 o 4 16 0 9.02 -34.90 83.97 o 6 16 0 120.41 91.47 93.10 o 8 16 0 30.53 119.96 94.50 o 10 16 0 231.08 231.66 156.42 o -35 1 1 2.03 80.47 72.31 o -33 1 1 4.18 -25.46 43.24 o -31 1 1 1.89 -34.62 34.62 o -29 1 1 0.16 -27.29 27.29 o -27 1 1 0.19 -24.36 24.36 o -25 1 1 2.43 -22.34 22.34 o -23 1 1 642.36 630.78 57.06 o -21 1 1 209.92 175.68 19.28 o -19 1 1 1266.34 1339.81 41.69 o -17 1 1 979.00 1036.27 30.22 o -15 1 1 216.32 232.27 13.66 o -13 1 1 40.42 3.37 7.04 o -11 1 1 812.43 1026.46 27.33 o -9 1 1 36944.79 36761.42 957.67 o -7 1 1 244664.83 226811.64 5028.60 o -5 1 1 28297.08 27438.20 683.25 o -3 1 1 15514.51 15000.25 471.38 o -1 1 1 9484.35 7339.49 666.81 o 1 1 1 31973.50 30707.22 450.79 o 3 1 1 2200.44 2294.03 62.95 o 5 1 1 1882.26 1970.61 62.39 o 7 1 1 895.92 813.11 26.67 o 9 1 1 138.99 83.45 7.17 o 11 1 1 60.43 65.31 8.40 o 13 1 1 4002.30 4041.83 101.12 o 15 1 1 736.33 680.03 40.53 o 17 1 1 0.07 1.93 13.24 o 19 1 1 1598.68 1831.44 82.42 o 21 1 1 443.76 525.89 60.06 o 23 1 1 468.88 485.30 36.39 o 25 1 1 104.42 92.17 29.28 o 27 1 1 0.05 -26.96 26.96 o 29 1 1 27.17 -22.66 36.19 o 31 1 1 5.47 -43.74 43.74 o 33 1 1 11.29 91.17 61.85 o -34 2 1 19.41 -37.86 37.86 o -32 2 1 102.65 134.50 64.91 o -30 2 1 25.38 -28.48 28.48 o -28 2 1 135.57 97.00 40.32 o -26 2 1 58.45 69.10 29.02 o -24 2 1 267.44 302.01 49.49 o -22 2 1 712.48 702.85 57.91 o -20 2 1 17.83 53.22 17.98 o -18 2 1 0.12 11.85 13.96 o -16 2 1 1286.82 1544.00 56.81 o -14 2 1 4654.55 5061.40 141.13 o -12 2 1 43.96 26.63 7.63 o -10 2 1 9561.38 9501.50 322.32 o -8 2 1 77.34 98.89 8.83 o -6 2 1 12213.82 11357.24 336.20 o -4 2 1 30135.60 31575.00 862.34 o -2 2 1 84421.29 81447.70 2225.56 o 0 2 1 2725.82 3079.48 73.23 o 2 2 1 57410.76 53466.15 1301.25 o 4 2 1 34442.80 32719.65 1126.87 o 6 2 1 1253.45 1297.31 41.76 o 8 2 1 6390.50 6146.15 182.17 o 10 2 1 2445.00 2611.63 87.88 o 12 2 1 10703.99 10694.94 331.66 o 14 2 1 299.35 279.34 17.97 o 16 2 1 1048.62 1163.73 66.06 o 18 2 1 0.09 7.09 17.25 o 20 2 1 54.43 69.32 21.79 o 22 2 1 191.32 209.36 27.04 o 24 2 1 431.91 413.02 50.89 o 26 2 1 0.76 -24.46 24.46 o 28 2 1 104.39 72.02 31.74 o 30 2 1 62.40 -33.57 46.19 o 32 2 1 96.98 -9.68 52.99 o 34 2 1 0.18 -68.88 68.88 o -35 3 1 58.10 253.44 144.54 o -33 3 1 0.08 -50.77 50.77 o -31 3 1 225.79 235.54 60.52 o -29 3 1 66.76 -20.83 35.55 o -27 3 1 241.76 224.85 31.51 o -25 3 1 258.47 251.87 39.29 o -23 3 1 62.17 23.34 20.87 o -21 3 1 516.76 508.19 37.86 o -19 3 1 4143.03 4929.56 173.39 o -17 3 1 149.84 131.33 17.36 o -15 3 1 3404.26 3482.86 107.87 o -13 3 1 1865.38 1863.95 57.78 o -11 3 1 201.03 199.74 16.67 o -9 3 1 27880.59 26920.83 838.53 o -7 3 1 1439.48 1656.80 61.12 o -5 3 1 15919.83 15090.65 450.01 o -3 3 1 0.15 -4.48 6.57 o -1 3 1 2595.65 2368.26 68.00 o 1 3 1 27679.31 23781.31 889.96 o 3 3 1 12092.56 12547.90 343.09 o 5 3 1 7191.43 6004.38 216.10 o 7 3 1 10755.83 11114.34 408.68 o 9 3 1 3863.00 3571.75 116.72 o 11 3 1 2381.58 2659.25 98.95 o 13 3 1 213.55 145.36 12.82 o 15 3 1 1235.49 1299.87 51.75 o 17 3 1 27.20 20.57 14.41 o 19 3 1 1945.62 2272.23 110.28 o 21 3 1 183.18 132.37 23.71 o 23 3 1 1021.56 1249.61 108.80 o 25 3 1 133.78 170.53 30.26 o 27 3 1 107.09 48.39 29.54 o 29 3 1 24.62 -29.24 29.24 o 31 3 1 51.52 -53.21 53.21 o 33 3 1 12.18 -47.31 47.31 o -34 4 1 13.05 -56.15 56.15 o -32 4 1 19.60 -30.04 47.87 o -30 4 1 0.05 -30.37 30.37 o -28 4 1 41.18 -2.80 27.78 o -26 4 1 217.22 157.73 36.02 o -24 4 1 256.78 205.26 28.13 o -22 4 1 98.97 62.88 21.72 o -20 4 1 283.15 236.01 32.14 o -18 4 1 3318.26 3855.46 154.54 o -16 4 1 4635.82 5011.12 183.64 o -14 4 1 5421.21 5622.55 175.46 o -12 4 1 22199.44 23218.98 601.55 o -10 4 1 2926.61 2911.09 80.95 o -8 4 1 10625.38 10129.90 331.18 o -6 4 1 2134.88 2281.09 65.66 o -4 4 1 824.05 814.89 28.51 o -2 4 1 1100.39 879.81 21.60 o 0 4 1 191.93 184.93 12.51 o 2 4 1 22395.83 19714.60 852.13 o 4 4 1 19100.42 20672.14 535.07 o 6 4 1 11167.79 10283.68 449.23 o 8 4 1 302.88 434.24 25.16 o 10 4 1 71.67 39.22 8.09 o 12 4 1 5926.09 5757.37 257.28 o 14 4 1 951.79 1061.68 38.92 o 16 4 1 1805.70 2202.19 87.72 o 18 4 1 3723.28 4434.14 172.66 o 20 4 1 396.94 338.25 30.53 o 22 4 1 209.78 174.51 28.27 o 24 4 1 11.24 -22.97 22.97 o 26 4 1 105.98 44.09 27.53 o 28 4 1 12.26 -28.34 28.34 o 30 4 1 6.42 -20.62 54.34 o 32 4 1 103.59 25.06 70.06 o -33 5 1 77.14 -23.24 60.07 o -31 5 1 0.71 -30.45 30.45 o -29 5 1 123.59 82.25 55.14 o -27 5 1 43.07 10.17 27.22 o -25 5 1 517.11 556.77 63.93 o -23 5 1 37.82 15.66 20.67 o -21 5 1 73.27 36.14 23.90 o -19 5 1 2252.88 2828.01 140.97 o -17 5 1 3045.69 3476.01 126.66 o -15 5 1 6703.93 7094.11 261.89 o -13 5 1 3851.09 3689.71 160.47 o -11 5 1 3316.56 3325.63 119.03 o -9 5 1 1408.60 1501.99 47.39 o -7 5 1 2756.83 3204.55 75.62 o -5 5 1 290.89 174.72 12.08 o -3 5 1 3715.73 3724.24 100.31 o -1 5 1 7428.38 6723.10 209.46 o 1 5 1 0.77 5.06 5.50 o 3 5 1 17373.03 17729.15 405.23 o 5 5 1 17318.40 17384.78 381.13 o 7 5 1 971.91 1157.56 32.62 o 9 5 1 4451.62 4326.47 153.93 o 11 5 1 832.46 868.29 55.96 o 13 5 1 3761.14 4304.20 207.16 o 15 5 1 3326.69 3562.11 154.24 o 17 5 1 1.45 46.22 14.35 o 19 5 1 3164.41 3600.32 169.78 o 21 5 1 38.90 6.31 20.86 o 23 5 1 62.71 -15.12 22.91 o 25 5 1 121.65 122.05 28.29 o 27 5 1 0.43 -26.58 26.58 o 29 5 1 71.20 -22.57 30.22 o 31 5 1 0.02 -57.81 63.91 o -32 6 1 41.23 -0.49 50.00 o -30 6 1 33.11 -29.49 43.76 o -28 6 1 411.95 464.46 64.37 o -26 6 1 190.73 207.36 29.32 o -24 6 1 155.08 85.67 34.94 o -22 6 1 146.86 124.03 23.87 o -20 6 1 2.87 -13.80 18.03 o -18 6 1 363.81 363.11 48.46 o -16 6 1 464.07 392.14 54.15 o -14 6 1 0.28 13.45 16.24 o -12 6 1 2722.87 2610.73 105.83 o -10 6 1 3397.35 3068.07 142.29 o -8 6 1 8708.54 8752.22 259.35 o -6 6 1 1374.95 1422.54 37.50 o -4 6 1 115.56 78.30 11.69 o -2 6 1 786.55 701.65 21.64 o 0 6 1 111.64 87.20 9.03 o 2 6 1 7516.20 6902.90 276.84 o 4 6 1 455.03 410.77 26.85 o 6 6 1 15221.81 15856.59 392.83 o 8 6 1 411.07 476.12 32.28 o 10 6 1 2388.59 2336.33 126.42 o 12 6 1 842.46 687.52 44.30 o 14 6 1 0.02 2.62 12.94 o 16 6 1 794.49 770.18 56.23 o 18 6 1 151.47 121.90 23.11 o 20 6 1 908.28 1033.84 87.19 o 22 6 1 553.33 511.15 43.44 o 24 6 1 138.50 65.28 26.88 o 26 6 1 12.08 -25.64 25.64 o 28 6 1 11.42 -30.92 30.92 o 30 6 1 9.51 -40.24 46.94 o 32 6 1 1.81 -51.82 51.82 o -31 7 1 12.40 57.89 65.97 o -29 7 1 13.83 -13.83 39.48 o -27 7 1 169.70 179.11 54.76 o -25 7 1 345.87 433.74 59.23 o -23 7 1 27.73 57.86 28.55 o -21 7 1 187.02 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