data_2240005 _cell_angle_alpha 90.000 _cell_angle_beta 92.661 _cell_angle_gamma 90.000 _cell_length_a 12.7371 _cell_length_b 10.9189 _cell_length_c 11.6300 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file is5373Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' hsb5_0m in P2(1)/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 387.34 _shelx_f_squared_multiplier 1.000 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' 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 3985.65 4725.92 82.23 o 3 0 0 147402.36 119718.52 1671.74 o 4 0 0 50093.43 45937.22 582.18 o 5 0 0 8047.45 11215.23 145.09 o 6 0 0 27690.44 28082.54 379.61 o 7 0 0 3367.11 1889.31 42.77 o 8 0 0 2186.62 3288.40 67.05 o 9 0 0 8085.05 8696.54 159.51 o 10 0 0 412.85 281.20 46.00 o 11 0 0 500.70 728.86 31.22 o 12 0 0 1653.12 1605.74 70.71 o 13 0 0 557.36 769.08 74.18 o 14 0 0 255.20 268.09 49.57 o 15 0 0 26.90 12.94 32.28 o 16 0 0 699.59 829.17 80.17 o 17 0 0 787.54 585.83 71.39 o 1 1 0 35362.53 38363.96 436.92 o 2 1 0 15677.36 15875.83 163.02 o 3 1 0 45.90 -8.00 4.00 o 4 1 0 14626.43 16157.57 161.77 o 5 1 0 29647.74 28944.28 279.08 o 6 1 0 1346.67 2752.25 32.94 o 7 1 0 9304.42 10465.80 115.31 o 8 1 0 6736.39 6687.20 76.42 o 9 1 0 642.80 1249.86 21.13 o 10 1 0 6196.93 7553.35 103.51 o 11 1 0 878.60 813.32 20.57 o 12 1 0 1067.54 1433.21 46.54 o 13 1 0 3183.65 3480.63 127.55 o 14 1 0 0.42 34.88 22.81 o 15 1 0 960.01 1054.53 60.87 o 16 1 0 498.63 440.91 45.04 o 17 1 0 4.53 46.18 25.53 o 0 2 0 14036.23 20591.34 307.20 o 1 2 0 958.96 1633.81 18.19 o 2 2 0 15101.95 20218.74 209.02 o 3 2 0 17689.29 23501.67 233.82 o 4 2 0 22.08 44.78 5.60 o 5 2 0 13590.89 15872.92 165.08 o 6 2 0 14568.92 16682.99 190.98 o 7 2 0 684.94 746.65 14.51 o 8 2 0 10334.52 11370.03 130.86 o 9 2 0 5012.92 5297.59 67.13 o 10 2 0 1421.66 1768.27 31.42 o 11 2 0 8625.22 9505.66 135.98 o 12 2 0 3016.80 3047.92 99.11 o 13 2 0 1150.11 1418.72 69.46 o 14 2 0 4937.03 5274.30 177.00 o 15 2 0 968.08 986.55 59.51 o 16 2 0 629.89 733.85 52.22 o 17 2 0 1468.78 1455.04 82.74 o 1 3 0 2171.16 4663.69 50.51 o 2 3 0 19.33 299.09 6.34 o 3 3 0 9441.45 10415.60 105.10 o 4 3 0 9941.91 13077.66 126.17 o 5 3 0 41.09 66.31 7.02 o 6 3 0 19064.44 19235.29 203.69 o 7 3 0 16659.18 18138.45 202.04 o 8 3 0 58.91 144.77 7.70 o 9 3 0 15122.08 15827.55 204.16 o 10 3 0 11897.18 12743.01 176.92 o 11 3 0 433.08 456.43 18.44 o 12 3 0 5642.81 6533.72 171.35 o 13 3 0 7105.64 7531.23 194.10 o 14 3 0 17.18 52.04 16.27 o 15 3 0 1826.40 2006.19 88.32 o 16 3 0 2385.82 2706.93 109.16 o 17 3 0 40.69 110.59 30.53 o 0 4 0 8331.55 12139.67 169.92 o 1 4 0 192.32 373.80 7.83 o 2 4 0 9547.15 12360.28 123.41 o 3 4 0 5913.12 8055.63 88.43 o 4 4 0 460.42 360.49 7.72 o 5 4 0 19596.56 22244.67 233.63 o 6 4 0 10200.65 12261.96 125.93 o 7 4 0 370.25 252.12 8.00 o 8 4 0 20064.96 20560.94 234.69 o 9 4 0 4034.10 4532.38 65.92 o 10 4 0 11.73 17.85 6.99 o 11 4 0 9842.05 10575.00 162.77 o 12 4 0 2900.99 2995.64 75.94 o 13 4 0 949.46 1045.66 43.58 o 14 4 0 3389.84 3736.35 133.62 o 15 4 0 1259.09 1324.96 69.61 o 16 4 0 438.79 429.57 43.84 o 17 4 0 1761.42 1889.13 86.99 o 1 5 0 14384.90 15280.33 191.34 o 2 5 0 18536.97 19101.38 225.47 o 3 5 0 1837.74 2594.86 37.79 o 4 5 0 5142.91 4829.33 56.17 o 5 5 0 9507.15 9549.51 107.02 o 6 5 0 613.16 846.04 14.53 o 7 5 0 12659.98 13334.71 154.26 o 8 5 0 208.39 204.40 9.29 o 9 5 0 20.01 62.88 9.18 o 10 5 0 5747.19 6235.73 126.35 o 11 5 0 233.98 289.50 16.97 o 12 5 0 1352.23 1442.95 41.84 o 13 5 0 1774.92 1962.60 57.33 o 14 5 0 43.57 44.92 20.49 o 15 5 0 775.45 778.13 80.85 o 16 5 0 1226.68 716.45 74.23 o 0 6 0 43903.40 44071.57 735.68 o 1 6 0 15447.29 15815.69 189.05 o 2 6 0 11331.01 12637.04 145.17 o 3 6 0 29520.15 28003.39 351.74 o 4 6 0 14983.49 14294.59 162.96 o 5 6 0 2174.52 2409.20 31.32 o 6 6 0 16804.25 16719.06 198.65 o 7 6 0 4324.15 3727.19 50.23 o 8 6 0 1846.98 2077.51 31.79 o 9 6 0 1540.68 1605.80 31.92 o 10 6 0 1403.55 1308.08 36.54 o 11 6 0 1939.61 2076.73 76.93 o 12 6 0 540.20 606.49 38.71 o 13 6 0 231.07 226.23 34.59 o 14 6 0 367.82 326.44 61.40 o 15 6 0 66.09 -8.34 33.06 o 16 6 0 410.22 380.36 65.28 o 1 7 0 22596.96 22883.47 260.84 o 2 7 0 19059.13 18721.10 226.77 o 3 7 0 110.72 162.31 8.02 o 4 7 0 15007.94 14742.38 185.84 o 5 7 0 12662.36 12120.95 145.88 o 6 7 0 6.85 22.12 4.92 o 7 7 0 6068.41 5855.20 75.05 o 8 7 0 2917.75 2733.75 61.25 o 9 7 0 207.55 260.11 29.09 o 10 7 0 1148.02 1205.75 60.07 o 11 7 0 877.42 841.38 43.62 o 12 7 0 698.07 680.36 46.92 o 13 7 0 992.53 919.60 58.30 o 14 7 0 14.60 67.09 44.48 o 15 7 0 104.79 120.09 43.51 o 0 8 0 8672.08 9502.80 165.25 o 1 8 0 3283.96 3767.07 50.18 o 2 8 0 1768.62 1883.87 29.32 o 3 8 0 6246.14 6716.80 90.39 o 4 8 0 1187.41 1428.30 24.53 o 5 8 0 1485.79 1429.39 23.39 o 6 8 0 3773.79 3679.62 60.46 o 7 8 0 58.17 82.04 10.19 o 8 8 0 3750.29 3776.75 72.37 o 9 8 0 1887.76 1915.28 59.94 o 10 8 0 1.49 36.75 13.94 o 11 8 0 2805.79 3054.37 143.37 o 12 8 0 1249.42 1354.44 105.05 o 13 8 0 228.02 215.05 51.14 o 14 8 0 1674.74 1645.50 117.06 o 15 8 0 248.93 304.98 57.00 o 1 9 0 571.97 722.91 19.42 o 2 9 0 11.75 11.81 6.52 o 3 9 0 2707.02 2653.11 49.12 o 4 9 0 1563.79 1621.36 34.14 o 5 9 0 56.03 64.18 11.32 o 6 9 0 7267.74 7007.79 128.48 o 7 9 0 5389.06 5504.81 104.58 o 8 9 0 15.20 11.26 10.42 o 9 9 0 4330.70 4297.95 116.23 o 10 9 0 5297.70 5241.21 254.15 o 11 9 0 86.68 108.70 28.27 o 12 9 0 1735.15 1872.31 183.14 o 13 9 0 2811.40 3159.39 422.79 o 14 9 0 19.91 22.19 35.95 o 0 10 0 3246.32 3211.60 102.39 o 1 10 0 841.80 878.27 31.20 o 2 10 0 860.96 938.05 30.60 o 3 10 0 1312.44 1374.98 38.95 o 4 10 0 122.45 160.89 12.99 o 5 10 0 4672.23 4787.99 92.26 o 6 10 0 2218.28 2388.03 53.36 o 7 10 0 412.66 400.36 20.26 o 8 10 0 2929.71 2917.94 157.14 o 9 10 0 1305.43 1331.15 69.00 o 10 10 0 552.90 582.82 51.53 o 11 10 0 2231.97 2353.47 101.87 o 12 10 0 1137.48 1292.08 72.09 o 13 10 0 631.96 675.12 116.59 o 1 11 0 3318.67 3192.87 73.13 o 2 11 0 645.46 590.11 24.77 o 3 11 0 14.84 22.43 13.67 o 4 11 0 2675.60 2712.21 65.60 o 5 11 0 2099.45 2008.86 52.96 o 6 11 0 720.65 689.11 28.78 o 7 11 0 1819.96 1894.54 82.21 o 8 11 0 896.81 937.76 56.53 o 9 11 0 461.88 409.76 42.58 o 10 11 0 1645.86 1562.86 77.62 o 11 11 0 378.83 346.56 42.34 o 12 11 0 433.58 428.46 47.48 o 0 12 0 6687.45 6428.45 188.38 o 1 12 0 1535.58 1410.69 41.87 o 2 12 0 1323.00 1249.38 39.01 o 3 12 0 3972.99 4024.62 100.79 o 4 12 0 1599.46 1531.38 52.91 o 5 12 0 614.19 551.12 44.62 o 6 12 0 2750.65 2909.27 110.16 o 7 12 0 361.47 539.59 76.70 o 8 12 0 105.98 41.92 37.55 o 9 12 0 967.14 772.69 90.28 o 10 12 0 108.33 193.76 52.54 o 11 12 0 39.56 51.08 42.81 o 1 13 0 3730.06 3948.12 137.00 o 2 13 0 3463.33 3755.56 131.85 o 3 13 0 65.33 107.10 26.21 o 4 13 0 2087.84 2095.30 88.43 o 5 13 0 2363.63 2553.78 102.11 o 6 13 0 26.20 33.64 29.81 o 7 13 0 889.83 836.37 85.58 o 8 13 0 784.10 759.77 89.59 o 9 13 0 7.35 32.22 38.67 o 0 14 0 2761.47 3054.45 162.07 o 1 14 0 351.38 381.57 40.58 o 2 14 0 296.36 310.49 36.76 o 3 14 0 1514.65 1455.75 71.69 o 4 14 0 351.09 356.79 41.14 o 5 14 0 286.68 296.53 38.35 o 6 14 0 686.98 596.20 80.10 o 7 14 0 70.70 68.16 43.29 o 1 15 0 85.91 26.16 41.35 o 2 15 0 7.31 3.22 22.70 o 3 15 0 249.82 271.61 45.19 o -17 1 1 19.46 71.33 27.56 o -16 1 1 2.04 37.46 23.34 o -15 1 1 37.72 51.51 41.31 o -14 1 1 257.14 301.57 30.31 o -13 1 1 27.90 63.98 42.70 o -12 1 1 24.26 35.97 17.98 o -11 1 1 1233.63 1184.81 31.80 o -10 1 1 1675.68 1566.00 28.55 o -9 1 1 202.46 159.24 10.75 o -8 1 1 978.85 1061.89 17.09 o -7 1 1 1661.86 898.90 20.18 o -6 1 1 3332.81 2430.36 29.22 o -5 1 1 15.01 7.12 3.39 o -4 1 1 740.43 1890.99 24.26 o -3 1 1 560.55 2401.41 29.13 o -2 1 1 180.19 -2.78 1.39 o -1 1 1 875.12 1612.58 24.15 o 0 1 1 961.61 228.81 5.74 o 1 1 1 154.18 847.86 10.78 o 2 1 1 2002.46 2131.64 23.50 o 3 1 1 5446.29 5089.68 48.94 o 4 1 1 15710.08 14716.18 154.28 o 5 1 1 1902.47 1331.20 17.48 o 6 1 1 481.09 697.71 12.40 o 7 1 1 5871.46 5559.29 66.97 o 8 1 1 1623.09 1145.92 18.42 o 9 1 1 1050.57 1100.04 20.70 o 10 1 1 215.05 150.61 8.47 o 11 1 1 425.46 326.01 14.48 o 12 1 1 375.27 378.54 20.06 o 13 1 1 29.40 64.82 22.65 o 14 1 1 192.23 210.72 36.09 o 15 1 1 190.67 285.56 36.58 o 16 1 1 63.22 73.56 26.18 o 17 1 1 10.92 45.09 26.83 o -17 2 1 58.07 67.28 36.57 o -16 2 1 397.33 493.23 46.73 o -15 2 1 289.71 485.91 46.91 o -14 2 1 92.12 107.43 22.88 o -13 2 1 616.81 759.09 41.85 o -12 2 1 841.06 967.21 47.48 o -11 2 1 66.33 60.17 11.71 o -10 2 1 359.84 482.19 15.59 o -9 2 1 1342.24 1153.43 23.46 o -8 2 1 630.17 276.75 10.65 o -7 2 1 170.72 49.35 3.96 o -6 2 1 1105.74 811.53 12.83 o -5 2 1 5235.50 3750.56 37.03 o -4 2 1 2063.11 1186.15 13.24 o -3 2 1 77.37 141.30 3.17 o -2 2 1 9938.18 8365.30 104.73 o -1 2 1 14726.95 13363.20 144.94 o 0 2 1 84.06 26.51 1.85 o 1 2 1 289.78 26.73 2.82 o 2 2 1 8812.22 7953.57 71.63 o 3 2 1 4997.78 4409.06 44.14 o 4 2 1 566.69 615.83 9.33 o 5 2 1 1801.62 1427.86 17.78 o 6 2 1 5676.18 4998.80 59.98 o 7 2 1 3531.70 3491.67 44.35 o 8 2 1 310.78 249.03 11.99 o 9 2 1 3364.09 3031.27 46.77 o 10 2 1 3591.48 3550.59 50.60 o 11 2 1 64.49 106.17 10.69 o 12 2 1 539.92 538.55 23.78 o 13 2 1 1423.18 1563.89 55.45 o 14 2 1 174.78 201.61 31.81 o 15 2 1 1.17 29.77 23.77 o 16 2 1 31.40 39.86 24.87 o 17 2 1 5.22 23.82 26.57 o -17 3 1 33.83 40.43 31.92 o -16 3 1 13.96 34.09 35.12 o -15 3 1 32.73 54.33 20.59 o -14 3 1 147.67 180.36 31.16 o -13 3 1 199.05 228.64 27.62 o -12 3 1 1.50 26.06 20.81 o -11 3 1 58.84 81.18 14.87 o -10 3 1 234.20 271.83 12.90 o -9 3 1 3.40 4.88 4.52 o -8 3 1 1.81 5.12 3.56 o -7 3 1 40.35 18.76 3.48 o -6 3 1 109.47 269.30 8.21 o -5 3 1 4.03 7.36 2.66 o -4 3 1 2.31 39.42 2.32 o -3 3 1 136.33 341.31 5.80 o -2 3 1 246.25 309.95 5.62 o -1 3 1 0.30 35.56 2.36 o 0 3 1 740.17 921.38 12.00 o 1 3 1 969.04 1465.05 16.97 o 2 3 1 20.40 56.48 3.30 o 3 3 1 265.84 416.21 6.97 o 4 3 1 75.28 146.82 4.27 o 5 3 1 83.74 79.76 4.02 o 6 3 1 342.36 544.96 10.23 o 7 3 1 1228.95 1360.62 20.20 o 8 3 1 100.43 83.94 6.37 o 9 3 1 13.02 5.19 4.86 o 10 3 1 409.23 403.38 13.42 o 11 3 1 287.44 248.27 13.99 o 12 3 1 7.32 32.09 10.71 o 13 3 1 23.67 18.52 18.54 o 14 3 1 20.08 8.38 21.69 o 15 3 1 9.21 -1.47 21.39 o 16 3 1 163.95 181.58 32.80 o 17 3 1 1.25 -5.12 22.42 o -17 4 1 0.26 55.26 37.83 o -16 4 1 1.39 18.69 22.58 o -15 4 1 17.76 53.85 20.78 o -14 4 1 42.60 26.01 18.81 o -13 4 1 58.17 76.00 21.08 o -12 4 1 117.66 100.99 24.35 o -11 4 1 902.13 982.94 56.97 o -10 4 1 212.19 309.78 14.39 o -9 4 1 630.49 470.57 21.36 o -8 4 1 2985.09 2930.94 57.91 o -7 4 1 1556.33 1792.25 27.86 o -6 4 1 1022.54 900.00 18.29 o -5 4 1 8964.95 8859.55 103.69 o -4 4 1 3001.33 2736.39 31.46 o -3 4 1 1.35 6.56 2.19 o -2 4 1 12326.63 12984.75 134.43 o -1 4 1 7219.27 5755.04 60.64 o 0 4 1 354.54 99.73 4.26 o 1 4 1 10580.46 12038.27 125.07 o 2 4 1 4082.61 2645.43 30.14 o 3 4 1 2801.01 1969.00 22.01 o 4 4 1 2333.45 2876.27 35.43 o 5 4 1 2328.52 1572.77 22.04 o 6 4 1 182.55 36.01 3.73 o 7 4 1 26.56 51.53 4.49 o 8 4 1 8.40 12.10 4.97 o 9 4 1 516.25 415.67 12.65 o 10 4 1 51.09 68.18 9.63 o 11 4 1 581.14 691.00 20.27 o 12 4 1 8.31 17.83 9.78 o 13 4 1 296.76 345.52 41.01 o 14 4 1 153.62 131.63 26.96 o 15 4 1 246.03 220.39 45.84 o 16 4 1 83.35 103.76 28.31 o 17 4 1 133.48 169.84 33.61 o -16 5 1 3.46 3.88 22.59 o -15 5 1 3.60 23.42 13.77 o -14 5 1 126.75 121.96 29.30 o -13 5 1 174.54 192.70 26.04 o -12 5 1 231.12 303.54 22.71 o -11 5 1 270.42 218.49 18.07 o -10 5 1 1153.22 1007.20 51.31 o -9 5 1 2237.02 2323.57 65.90 o -8 5 1 4.24 19.51 5.59 o -7 5 1 1879.55 1577.31 30.40 o -6 5 1 5947.80 5733.34 71.16 o -5 5 1 447.60 441.64 9.12 o -4 5 1 2370.86 2069.91 25.22 o -3 5 1 9509.26 8786.98 102.69 o -2 5 1 1803.37 1200.12 17.17 o -1 5 1 2172.05 2675.84 33.19 o 0 5 1 8273.13 7170.38 82.85 o 1 5 1 1496.76 562.07 9.30 o 2 5 1 472.81 834.04 13.20 o 3 5 1 4033.29 3568.43 40.76 o 4 5 1 2494.07 1444.59 20.25 o 5 5 1 101.37 26.60 3.74 o 6 5 1 1061.89 981.92 16.38 o 7 5 1 966.38 687.40 14.90 o 8 5 1 2299.09 2125.41 45.83 o 9 5 1 3.98 2.47 5.83 o 10 5 1 19.20 42.80 11.57 o 11 5 1 637.53 609.89 23.25 o 12 5 1 502.45 552.62 26.55 o 13 5 1 179.08 196.42 22.60 o 14 5 1 4.01 27.81 21.88 o 15 5 1 163.06 183.84 32.29 o 16 5 1 150.13 204.98 51.00 o -16 6 1 18.82 15.99 74.97 o -15 6 1 190.32 184.67 34.83 o -14 6 1 125.94 125.06 30.34 o -13 6 1 46.05 63.97 26.78 o -12 6 1 1.69 -19.25 20.77 o -11 6 1 362.11 422.55 51.52 o -10 6 1 390.45 473.18 20.30 o -9 6 1 16.31 10.55 6.51 o -8 6 1 1128.25 1147.53 28.44 o -7 6 1 227.89 274.13 10.79 o -6 6 1 400.16 465.45 11.22 o -5 6 1 1257.63 1283.80 19.54 o -4 6 1 2169.93 2381.87 30.15 o -3 6 1 1869.02 2521.25 33.22 o -2 6 1 1142.46 1323.01 20.47 o -1 6 1 3695.33 4112.84 55.94 o 0 6 1 9.95 57.50 4.47 o 1 6 1 773.40 910.75 15.81 o 2 6 1 1579.64 1640.69 25.18 o 3 6 1 23.22 64.75 4.58 o 4 6 1 752.14 810.12 13.68 o 5 6 1 232.05 173.86 7.04 o 6 6 1 78.09 115.96 6.76 o 7 6 1 187.44 199.75 9.63 o 8 6 1 172.01 133.26 9.09 o 9 6 1 725.02 829.22 31.79 o 10 6 1 159.12 158.75 16.11 o 11 6 1 36.69 58.23 11.27 o 12 6 1 752.03 870.68 32.22 o 13 6 1 0.54 14.36 20.89 o 14 6 1 555.18 562.62 71.27 o 15 6 1 522.67 516.12 69.76 o 16 6 1 45.28 92.77 42.79 o -15 7 1 130.96 194.98 35.91 o -14 7 1 586.98 708.71 55.09 o -13 7 1 43.91 102.19 47.02 o -12 7 1 229.49 308.60 30.96 o -11 7 1 693.03 900.46 50.95 o -10 7 1 532.13 512.52 27.65 o -9 7 1 793.36 844.45 47.63 o -8 7 1 562.60 651.98 19.13 o -7 7 1 619.65 541.28 15.43 o -6 7 1 118.69 212.10 9.01 o -5 7 1 584.63 683.49 13.86 o -4 7 1 206.03 127.70 7.73 o -3 7 1 163.46 47.54 4.51 o -2 7 1 502.38 440.86 9.56 o -1 7 1 398.65 622.44 12.86 o 0 7 1 346.68 145.04 6.39 o 1 7 1 2547.57 2277.01 33.60 o 2 7 1 2841.24 3145.62 46.81 o 3 7 1 150.81 287.73 9.52 o 4 7 1 4493.53 4486.65 55.85 o 5 7 1 2465.51 2459.81 35.17 o 6 7 1 160.38 180.58 12.19 o 7 7 1 1810.68 1849.42 32.90 o 8 7 1 3206.31 3337.40 80.78 o 9 7 1 111.03 122.23 17.03 o 10 7 1 650.21 706.69 36.10 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