data_2239392 _cell_angle_alpha 90.000 _cell_angle_beta 101.837 _cell_angle_gamma 90.000 _cell_length_a 5.4014 _cell_length_b 11.5633 _cell_length_c 9.6283 _exptl_crystal_F_000 350.00 _reflns_d_resolution_high 0.7966 _[local]_cod_data_source_file is5342Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.87 _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 1 0 0 8635.33 8408.84 81.96 o 2 0 0 287.58 378.57 14.94 o 3 0 0 3858.98 4055.83 55.79 o 4 0 0 1881.24 1962.23 38.97 o 5 0 0 499.99 516.15 16.73 o 6 0 0 777.33 864.91 44.94 o 1 1 0 169.90 158.75 2.90 o 2 1 0 126.49 136.34 4.61 o 3 1 0 250.63 250.33 7.69 o 4 1 0 250.60 266.23 8.23 o 5 1 0 81.98 88.20 4.88 o 6 1 0 6.16 4.65 2.89 o 0 2 0 14.64 12.00 1.76 o 1 2 0 497.09 498.00 5.97 o 2 2 0 2034.40 1930.10 16.62 o 3 2 0 334.11 295.22 8.38 o 4 2 0 250.91 235.74 11.57 o 5 2 0 1379.54 1434.06 24.55 o 6 2 0 404.62 422.95 18.62 o 1 3 0 279.26 296.11 5.80 o 2 3 0 49.08 55.82 2.64 o 3 3 0 2.41 3.44 0.93 o 4 3 0 7.84 12.95 2.35 o 5 3 0 82.70 81.98 7.09 o 6 3 0 26.80 26.21 4.92 o 0 4 0 3006.44 3040.47 57.07 o 1 4 0 637.53 609.02 15.00 o 2 4 0 1103.66 1056.99 13.25 o 3 4 0 3735.65 3847.61 38.56 o 4 4 0 1484.35 1539.38 32.00 o 5 4 0 415.74 409.00 16.09 o 6 4 0 687.41 679.25 38.22 o 1 5 0 2674.99 2993.59 35.92 o 2 5 0 3.12 1.56 0.84 o 3 5 0 41.51 44.54 3.45 o 4 5 0 262.18 258.75 11.73 o 5 5 0 1.32 2.54 2.45 o 6 5 0 8.43 4.89 2.82 o 0 6 0 3452.75 3579.26 51.27 o 1 6 0 2127.18 2067.58 31.78 o 2 6 0 1939.19 1876.78 23.35 o 3 6 0 787.21 779.31 13.50 o 4 6 0 40.75 32.18 4.41 o 5 6 0 57.50 62.04 7.06 o 6 6 0 326.23 356.87 17.40 o 1 7 0 155.39 165.86 6.81 o 2 7 0 0.10 0.67 1.08 o 3 7 0 126.11 116.97 5.33 o 4 7 0 354.39 347.77 15.87 o 5 7 0 11.56 12.18 3.31 o 0 8 0 104.81 78.05 9.37 o 1 8 0 1517.04 1474.52 23.86 o 2 8 0 2767.40 2708.07 37.35 o 3 8 0 848.26 894.13 17.69 o 4 8 0 878.24 902.85 27.19 o 5 8 0 527.93 561.20 21.02 o 1 9 0 180.16 167.89 10.44 o 2 9 0 239.03 244.21 15.13 o 3 9 0 57.01 64.90 6.03 o 4 9 0 19.64 16.46 3.54 o 5 9 0 55.23 50.80 6.67 o 0 10 0 233.86 278.72 20.22 o 1 10 0 251.07 280.31 14.47 o 2 10 0 261.33 285.99 30.70 o 3 10 0 812.38 808.70 27.66 o 4 10 0 1037.10 1068.67 45.98 o 1 11 0 83.80 73.96 7.84 o 2 11 0 4.35 5.24 3.88 o 3 11 0 431.97 387.98 41.95 o 4 11 0 311.87 327.93 29.02 o 0 12 0 319.75 338.16 25.54 o 1 12 0 1346.10 1333.68 68.77 o 2 12 0 1354.92 1349.14 37.32 o 3 12 0 78.74 97.86 14.17 o 1 13 0 139.46 153.93 12.69 o 2 13 0 0.82 -2.28 3.33 o 0 14 0 307.11 294.80 26.48 o 1 14 0 610.42 649.08 32.63 o -6 1 1 404.56 395.21 24.05 o -5 1 1 234.75 213.13 15.96 o -4 1 1 1594.74 1537.85 27.93 o -3 1 1 1984.12 1941.50 28.33 o -2 1 1 9.46 6.09 0.94 o -1 1 1 2019.35 1943.06 19.91 o 0 1 1 5379.50 5424.86 77.42 o 1 1 1 4956.45 5051.23 30.01 o 2 1 1 5351.92 5359.95 35.24 o 3 1 1 218.45 193.21 4.36 o 4 1 1 86.52 87.68 4.19 o 5 1 1 1126.21 1141.81 19.98 o 6 1 1 618.44 605.83 26.78 o -6 2 1 439.04 400.97 20.61 o -5 2 1 63.70 66.47 6.40 o -4 2 1 8.17 2.87 1.75 o -3 2 1 865.22 944.97 13.07 o -2 2 1 588.29 592.14 12.45 o -1 2 1 1422.34 1421.20 21.32 o 0 2 1 101.13 110.31 5.14 o 1 2 1 879.79 928.55 12.46 o 2 2 1 163.93 177.80 3.90 o 3 2 1 28.63 27.99 1.83 o 4 2 1 77.33 78.07 4.32 o 5 2 1 13.29 13.21 2.55 o 6 2 1 90.26 97.25 8.45 o -6 3 1 543.99 523.04 24.01 o -5 3 1 804.13 846.33 25.42 o -4 3 1 1855.66 1884.91 40.01 o -3 3 1 2261.98 2338.12 28.59 o -2 3 1 1478.75 1408.28 19.34 o -1 3 1 4329.15 4368.44 69.39 o 0 3 1 2753.65 2762.33 26.07 o 1 3 1 17.09 31.67 2.17 o 2 3 1 2250.70 2185.25 20.43 o 3 3 1 2335.34 2377.25 21.19 o 4 3 1 442.86 464.67 18.60 o 5 3 1 771.62 763.32 18.59 o 6 3 1 427.91 496.78 24.06 o -6 4 1 166.03 166.78 13.96 o -5 4 1 115.27 113.37 8.48 o -4 4 1 2.49 1.93 1.89 o -3 4 1 930.82 971.07 17.39 o -2 4 1 445.40 426.33 10.87 o -1 4 1 2153.28 2336.30 24.99 o 0 4 1 855.63 891.71 15.46 o 1 4 1 154.43 148.32 3.84 o 2 4 1 33.57 35.58 2.23 o 3 4 1 81.74 76.97 3.75 o 4 4 1 137.56 155.84 7.41 o 5 4 1 0.08 0.91 2.11 o 6 4 1 64.42 67.08 8.89 o -6 5 1 368.70 357.30 20.56 o -5 5 1 401.09 425.27 16.89 o -4 5 1 1202.67 1157.91 27.29 o -3 5 1 1659.24 1591.47 26.74 o -2 5 1 977.52 933.79 13.23 o -1 5 1 1939.29 1941.45 18.66 o 0 5 1 5901.77 5916.53 60.48 o 1 5 1 4819.41 4933.22 48.29 o 2 5 1 896.57 885.23 13.19 o 3 5 1 388.84 386.98 8.83 o 4 5 1 1624.91 1675.44 31.85 o 5 5 1 826.44 816.61 23.68 o 6 5 1 23.83 46.87 7.86 o -6 6 1 0.22 2.27 4.10 o -5 6 1 84.34 84.37 7.69 o -4 6 1 114.44 124.95 8.36 o -3 6 1 0.43 2.03 1.46 o -2 6 1 96.46 96.44 4.64 o -1 6 1 226.45 248.02 5.67 o 0 6 1 248.08 295.07 7.97 o 1 6 1 309.58 332.45 9.44 o 2 6 1 4.83 1.85 1.52 o 3 6 1 124.44 127.31 6.19 o 4 6 1 189.05 179.58 10.15 o 5 6 1 232.80 239.94 13.02 o -5 7 1 392.08 402.47 17.22 o -4 7 1 116.87 121.77 8.49 o -3 7 1 18.29 17.22 2.40 o -2 7 1 1058.01 1061.59 17.35 o -1 7 1 2606.90 2430.47 32.11 o 0 7 1 273.46 207.04 7.01 o 1 7 1 165.13 144.66 8.44 o 2 7 1 1906.74 1900.81 35.19 o 3 7 1 1228.72 1193.57 21.08 o 4 7 1 74.00 75.87 6.83 o 5 7 1 108.19 125.83 9.73 o -5 8 1 105.44 110.58 11.21 o -4 8 1 31.10 30.12 4.49 o -3 8 1 686.63 698.83 15.96 o -2 8 1 120.71 129.12 5.99 o -1 8 1 160.20 153.42 9.53 o 0 8 1 286.28 294.28 14.20 o 1 8 1 19.56 25.81 4.07 o 2 8 1 29.77 38.02 4.81 o 3 8 1 351.19 344.66 13.00 o 4 8 1 50.72 53.35 7.23 o 5 8 1 22.07 30.97 6.54 o -5 9 1 211.97 189.88 16.44 o -4 9 1 205.12 225.86 12.28 o -3 9 1 2870.64 2926.79 41.00 o -2 9 1 3997.82 4027.69 50.28 o -1 9 1 460.61 455.33 17.57 o 0 9 1 517.94 537.44 19.04 o 1 9 1 1016.55 947.18 27.90 o 2 9 1 471.91 529.55 18.65 o 3 9 1 1750.03 1744.49 44.35 o 4 9 1 1876.80 1889.49 46.71 o 5 9 1 157.45 156.94 13.99 o -4 10 1 54.52 49.28 7.41 o -3 10 1 160.79 157.51 9.43 o -2 10 1 124.17 115.73 9.37 o -1 10 1 0.03 -0.44 1.96 o 0 10 1 28.84 41.34 5.52 o 1 10 1 43.34 39.50 5.72 o 2 10 1 0.76 -1.14 2.99 o 3 10 1 1.61 -0.85 3.70 o 4 10 1 67.59 50.95 10.57 o -4 11 1 219.62 239.33 24.78 o -3 11 1 57.24 50.00 10.84 o -2 11 1 1143.69 1102.36 43.84 o -1 11 1 1042.16 1072.80 31.01 o 0 11 1 156.77 172.78 12.97 o 1 11 1 464.81 511.25 20.93 o 2 11 1 666.15 684.75 34.81 o 3 11 1 327.92 351.22 25.10 o 4 11 1 118.44 116.88 17.53 o -3 12 1 6.31 5.53 4.48 o -2 12 1 10.07 18.38 6.01 o -1 12 1 6.14 6.01 4.06 o 0 12 1 157.96 143.06 11.54 o 1 12 1 17.01 7.30 5.47 o 2 12 1 153.30 157.64 17.59 o 3 12 1 8.85 19.12 7.35 o -3 13 1 217.27 200.55 23.68 o -2 13 1 535.17 581.49 35.12 o -1 13 1 278.58 259.44 23.12 o 0 13 1 927.77 942.72 44.96 o 1 13 1 1329.36 1267.89 53.24 o 2 13 1 211.38 208.73 21.21 o -1 14 1 12.68 3.53 3.81 o 0 14 1 15.82 14.92 6.57 o 1 14 1 2.88 2.62 4.87 o -6 0 2 214.73 219.72 21.91 o -5 0 2 753.80 717.63 36.06 o -4 0 2 3089.38 3110.00 74.81 o -3 0 2 3300.85 3323.05 70.57 o -2 0 2 2320.07 2273.98 48.56 o -1 0 2 2472.55 2420.66 43.20 o 0 0 2 5296.88 5030.56 116.75 o 1 0 2 14452.86 14698.10 138.06 o 2 0 2 3704.58 3765.91 46.17 o 3 0 2 5.09 4.90 1.42 o 4 0 2 205.59 221.66 9.54 o 5 0 2 254.73 243.67 21.70 o 6 0 2 26.47 50.23 11.25 o -6 1 2 178.52 173.31 19.68 o -5 1 2 235.09 243.14 14.63 o -4 1 2 110.83 111.56 8.73 o -3 1 2 7.77 7.34 2.25 o -2 1 2 534.70 582.25 14.35 o -1 1 2 1178.72 1192.38 19.44 o 0 1 2 930.49 926.21 20.20 o 1 1 2 16351.07 16917.46 161.92 o 2 1 2 309.44 374.06 7.51 o 3 1 2 439.72 456.90 8.29 o 4 1 2 389.99 398.85 8.98 o 5 1 2 278.10 274.63 12.76 o 6 1 2 7.36 1.25 3.31 o -6 2 2 44.39 34.65 6.47 o -5 2 2 371.70 369.42 18.29 o -4 2 2 2925.93 2822.84 50.17 o -3 2 2 518.31 462.47 11.13 o -2 2 2 39.73 26.19 2.60 o -1 2 2 4816.47 4620.83 52.47 o 0 2 2 506.87 490.09 8.91 o 1 2 2 688.31 638.47 10.76 o 2 2 2 3045.29 3030.66 28.38 o 3 2 2 791.50 791.77 14.19 o 4 2 2 652.92 676.61 15.39 o 5 2 2 794.26 831.01 26.06 o 6 2 2 327.11 348.14 20.53 o -6 3 2 376.59 379.86 25.00 o -5 3 2 42.39 37.72 8.64 o -4 3 2 282.17 264.22 19.76 o -3 3 2 820.61 923.69 20.54 o -2 3 2 1324.82 1519.20 26.43 o -1 3 2 29.48 34.31 3.24 o 0 3 2 394.51 425.08 10.68 o 1 3 2 9.67 7.86 1.58 o 2 3 2 474.57 495.27 9.41 o 3 3 2 111.97 111.84 3.85 o 4 3 2 15.64 14.39 2.38 o 5 3 2 9.44 8.41 3.26 o 6 3 2 6.92 7.04 5.51 o -6 4 2 480.77 496.58 24.19 o -5 4 2 486.67 512.25 32.05 o -4 4 2 842.41 882.56 38.35 o -3 4 2 1279.70 1298.85 20.16 o -2 4 2 2538.95 2603.68 58.80 o -1 4 2 2125.69 2023.76 37.61 o 0 4 2 154.42 111.03 7.22 o 1 4 2 2776.00 2814.79 54.47 o 2 4 2 3797.91 3939.11 41.14 o 3 4 2 727.14 760.35 17.82 o 4 4 2 1064.32 1110.66 20.91 o 5 4 2 1364.38 1503.88 45.69 o 6 4 2 423.35 489.41 36.74 o -6 5 2 2.50 3.68 3.89 o -5 5 2 81.27 78.31 10.36 o -4 5 2 25.73 23.10 6.25 o -3 5 2 55.29 69.54 5.62 o -2 5 2 466.97 498.08 23.57 o -1 5 2 21.20 23.07 3.17 o 0 5 2 2.87 0.67 0.83 o 1 5 2 38.91 32.66 2.34 o 2 5 2 814.84 865.62 13.35 o 3 5 2 223.96 219.66 7.34 o 4 5 2 206.82 216.38 13.29 o 5 5 2 58.85 31.83 9.21 o -6 6 2 358.56 346.87 20.89 o -5 6 2 204.27 197.78 14.43 o -4 6 2 482.31 464.06 20.22 o -3 6 2 1842.50 1874.57 29.40 o -2 6 2 1734.70 1757.19 26.83 o -1 6 2 1590.00 1550.63 29.45 o 0 6 2 3135.04 3134.15 50.51 o 1 6 2 1874.15 1808.34 31.18 o 2 6 2 695.74 645.87 18.45 o 3 6 2 869.60 881.01 19.49 o 4 6 2 129.50 123.78 25.86 o 5 6 2 11.66 23.30 8.35 o -5 7 2 371.54 363.74 20.17 o -4 7 2 133.35 137.53 11.73 o -3 7 2 1067.26 1087.33 26.94 o -2 7 2 7.22 8.82 2.53 o -1 7 2 33.46 32.00 2.67 o 0 7 2 55.94 76.40 5.32 o 1 7 2 672.79 728.31 19.24 o 2 7 2 34.07 32.92 4.47 o 3 7 2 112.62 104.72 6.80 o 4 7 2 63.90 56.55 7.39 o 5 7 2 49.45 57.03 12.22 o -5 8 2 1023.14 1058.79 35.95 o -4 8 2 516.69 531.83 23.00 o -3 8 2 188.10 190.13 9.46 o -2 8 2 1444.35 1421.43 30.60 o -1 8 2 3352.93 3397.23 49.85 o 0 8 2 1166.37 1180.14 24.20 o 1 8 2 200.11 194.26 26.81 o 2 8 2 490.99 462.92 17.11 o 3 8 2 935.48 907.44 33.32 o 4 8 2 865.65 896.35 30.57 o 5 8 2 599.71 642.66 40.96 o -5 9 2 1.48 -0.35 3.68 o -4 9 2 37.94 31.49 9.39 o -3 9 2 9.68 8.60 3.53 o -2 9 2 0.33 -0.83 2.25 o -1 9 2 114.17 122.64 8.12 o 0 9 2 80.53 63.38 9.36 o 1 9 2 20.18 15.22 5.07 o 2 9 2 2.79 -3.29 3.76 o 3 9 2 150.15 139.96 8.86 o 4 9 2 19.40 21.87 5.00 o -4 10 2 29.09 33.75 6.56 o -3 10 2 357.48 353.39 16.66 o -2 10 2 531.52 519.62 19.31 o -1 10 2 461.30 443.67 25.61 o 0 10 2 1378.33 1367.51 47.49 o 1 10 2 376.95 413.75 25.21 o 2 10 2 17.33 20.34 6.13 o 3 10 2 988.45 944.97 29.15 o 4 10 2 1627.02 1590.90 44.28 o -4 11 2 26.59 29.41 6.30 o -3 11 2 234.74 228.25 11.85 o -2 11 2 341.09 351.46 23.89 o -1 11 2 234.01 203.33 18.19 o 0 11 2 440.61 423.45 26.71 o 1 11 2 0.30 -4.13 4.13 o 2 11 2 45.25 40.13 8.73 o 3 11 2 164.90 115.63 14.46 o -3 12 2 659.55 582.33 38.60 o -2 12 2 703.45 650.30 35.01 o -1 12 2 510.36 496.14 30.31 o 0 12 2 1213.09 1099.00 46.67 o 1 12 2 542.70 528.14 31.98 o 2 12 2 337.79 286.42 23.50 o 3 12 2 757.45 786.76 40.27 o -2 13 2 44.09 59.49 11.41 o -1 13 2 0.36 -1.15 3.50 o 0 13 2 1.31 6.79 5.82 o 1 13 2 0.03 -3.46 5.50 o 2 13 2 26.22 34.05 9.20 o -1 14 2 215.44 202.89 21.86 o 0 14 2 210.81 196.80 21.22 o 1 14 2 543.20 536.85 35.54 o -6 1 3 5.61 2.46 2.83 o -5 1 3 112.49 102.87 9.79 o -4 1 3 961.74 902.03 41.78 o -3 1 3 2046.10 1959.89 36.60 o -2 1 3 5837.50 5902.79 70.31 o -1 1 3 1360.84 1224.69 32.84 o 0 1 3 9.06 7.30 1.04 o 1 1 3 7475.22 7319.49 122.53 o 2 1 3 5279.52 5449.35 52.32 o 3 1 3 903.93 916.66 18.12 o 4 1 3 442.66 458.76 19.07 o 5 1 3 134.01 142.08 11.98 o 6 1 3 221.42 256.49 27.39 o -6 2 3 148.76 123.41 12.02 o -5 2 3 156.26 147.51 12.32 o -4 2 3 89.41 95.60 8.33 o -3 2 3 159.89 201.59 7.86 o -2 2 3 286.42 316.82 11.87 o -1 2 3 1857.01 1833.48 27.99 o 0 2 3 32.27 41.30 2.16 o 1 2 3 289.77 304.10 10.70 o 2 2 3 474.12 522.44 11.62 o 3 2 3 116.28 138.47 6.89 o 4 2 3 111.74 110.07 9.42 o 5 2 3 5.93 6.90 3.38 o 6 2 3 104.84 106.14 11.77 o -6 3 3 864.91 787.54 44.13 o -5 3 3 2271.97 2205.75 70.37 o -4 3 3 1314.59 1310.85 47.62 o -3 3 3 1263.18 1258.07 26.31 o -2 3 3 2815.65 2866.20 42.02 o -1 3 3 481.00 439.90 9.90 o 0 3 3 421.44 380.66 8.59 o 1 3 3 2528.49 2446.53 30.49 o 2 3 3 167.84 126.36 4.84 o 3 3 3 526.75 536.90 14.09 o 4 3 3 1128.22 1182.61 31.70 o 5 3 3 265.66 253.67 24.57 o -6 4 3 199.83 166.90 20.44 o -5 4 3 0.47 2.59 4.53 o -4 4 3 38.97 63.62 10.34 o -3 4 3 125.78 145.17 8.72 o -2 4 3 0.71 4.11 3.94 o -1 4 3 36.56 49.63 3.33 o 0 4 3 944.67 996.59 15.18 o 1 4 3 0.17 1.89 0.96 o 2 4 3 1784.00 1948.07 27.90 o 3 4 3 22.54 20.83 2.95 o 4 4 3 43.92 52.64 6.53 o 5 4 3 97.52 107.54 16.41 o -6 5 3 102.48 118.54 11.94 o -5 5 3 504.66 538.67 34.07 o -4 5 3 1250.54 1185.97 47.23 o -3 5 3 412.71 401.60 19.10 o -2 5 3 885.81 838.27 21.77 o -1 5 3 3734.76 3703.28 48.99 o 0 5 3 1936.25 1890.22 23.38 o 1 5 3 1159.13 1113.73 18.64 o 2 5 3 917.51 949.67 24.27 o 3 5 3 579.08 583.70 15.09 o 4 5 3 679.03 690.45 36.77 o 5 5 3 420.91 391.18 30.75 o -6 6 3 14.42 6.48 3.13 o -5 6 3 277.30 258.60 16.77 o -4 6 3 7.41 3.52 4.08 o -3 6 3 121.66 135.51 7.14 o -2 6 3 412.41 427.32 12.25 o -1 6 3 175.73 199.03 11.15 o 0 6 3 52.93 62.83 3.81 o 1 6 3 1138.78 1280.68 23.35 o 2 6 3 79.21 97.02 8.53 o 3 6 3 96.50 95.96 6.35 o 4 6 3 87.52 82.48 12.87 o 5 6 3 123.98 114.03 17.16 o -5 7 3 330.35 312.69 18.78 o -4 7 3 140.87 155.59 15.53 o -3 7 3 528.75 534.46 15.34 o -2 7 3 1213.83 1296.59 44.58 o -1 7 3 1960.83 1944.58 30.88 o 0 7 3 2556.93 2578.76 35.10 o 1 7 3 1664.73 1703.15 45.54 o 2 7 3 869.99 879.68 19.49 o 3 7 3 966.80 966.46 21.98 o 4 7 3 780.48 747.96 40.51 o 5 7 3 318.28 329.26 29.37 o -5 8 3 21.92 15.69 4.70 o -4 8 3 16.56 30.22 7.73 o -3 8 3 15.20 15.23 2.89 o -2 8 3 1884.74 1819.95 36.04 o -1 8 3 1602.88 1611.25 31.21 o 0 8 3 365.50 342.12 13.02 o 1 8 3 9.06 5.27 3.62 o 2 8 3 323.92 342.63 17.39 o 3 8 3 51.88 63.30 7.04 o 4 8 3 3.82 -0.34 4.30 o -5 9 3 870.96 929.92 34.80 o -4 9 3 661.63 641.95 46.96 o -3 9 3 680.65 690.22 19.50 o -2 9 3 329.98 295.65 13.87 o -1 9 3 877.69 922.79 36.52 o 0 9 3 1281.45 1354.32 45.40 o 1 9 3 252.76 257.62 12.74 o 2 9 3 165.79 168.67 9.10 o 3 9 3 369.49 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