data_2240491 _cell_angle_alpha 76.807 _cell_angle_beta 73.241 _cell_angle_gamma 60.652 _cell_length_a 7.8871 _cell_length_b 7.9499 _cell_length_c 9.8913 _exptl_crystal_F_000 260.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file pk2545Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' dt8 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 116.51 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 11956.69 11331.87 80.41 o 2 0 0 5446.09 5455.18 32.20 o 3 0 0 4859.49 5002.33 33.16 o 4 0 0 959.93 871.01 12.10 o 5 0 0 254.56 252.36 12.43 o 6 0 0 117.80 138.67 16.87 o 7 0 0 298.64 319.25 17.64 o 8 0 0 179.59 206.07 16.17 o -8 1 0 226.93 262.96 23.84 o -7 1 0 362.11 370.85 19.33 o -6 1 0 585.74 557.70 19.88 o -5 1 0 774.06 713.69 19.72 o -4 1 0 972.19 967.07 20.32 o -3 1 0 2144.58 2147.62 19.94 o -2 1 0 4500.64 4835.59 31.49 o -1 1 0 2332.39 2375.00 16.99 o 0 1 0 5287.05 5435.16 27.97 o 1 1 0 9727.76 8922.62 61.97 o 2 1 0 2786.83 2888.12 33.58 o 3 1 0 5511.04 5656.30 36.09 o 4 1 0 3329.07 3395.17 36.57 o 5 1 0 1627.56 1629.50 27.15 o 6 1 0 825.94 814.34 21.23 o 7 1 0 301.28 280.74 15.58 o 8 1 0 255.44 268.39 74.61 o -7 2 0 479.42 495.47 30.39 o -6 2 0 564.80 564.93 27.09 o -5 2 0 897.71 931.88 24.14 o -4 2 0 1070.15 1002.38 22.45 o -3 2 0 2056.96 2319.03 31.35 o -2 2 0 2625.54 2880.03 25.01 o -1 2 0 1365.10 1446.79 15.23 o 0 2 0 4353.45 4586.56 28.55 o 1 2 0 4459.22 4588.19 28.16 o 2 2 0 2185.23 2267.50 22.70 o 3 2 0 2729.04 2277.59 19.35 o 4 2 0 4013.14 3844.46 30.41 o 5 2 0 3151.70 3156.96 32.80 o 6 2 0 1573.23 1564.74 37.61 o 7 2 0 973.10 955.86 32.55 o 8 2 0 570.14 560.38 29.46 o 9 2 0 150.51 149.65 17.90 o -6 3 0 676.65 664.52 42.78 o -5 3 0 1352.88 1381.85 40.09 o -4 3 0 2076.00 2072.64 35.51 o -3 3 0 1496.47 1560.53 27.16 o -2 3 0 2288.46 2363.77 24.91 o -1 3 0 1434.74 1351.57 16.82 o 0 3 0 803.86 723.97 11.12 o 1 3 0 1176.11 1238.78 14.04 o 2 3 0 1055.90 1167.77 18.54 o 3 3 0 3256.37 3038.26 31.59 o 4 3 0 1451.20 1370.83 21.93 o 5 3 0 2105.33 2301.31 37.24 o 6 3 0 2289.02 2223.08 32.75 o 7 3 0 919.88 941.63 32.39 o 8 3 0 724.75 728.28 30.64 o 9 3 0 398.99 434.19 32.10 o -6 4 0 319.87 366.08 28.72 o -5 4 0 394.46 397.29 43.28 o -4 4 0 1303.63 1241.69 37.44 o -3 4 0 2453.02 2379.11 37.01 o -2 4 0 2413.25 2273.79 33.31 o -1 4 0 2451.54 2287.33 26.27 o 0 4 0 2006.22 2146.44 23.18 o 1 4 0 2743.83 2597.96 24.65 o 2 4 0 565.05 551.20 9.92 o 3 4 0 1437.58 1485.73 23.03 o 4 4 0 2424.93 2437.62 33.67 o 5 4 0 925.16 1012.06 20.96 o 6 4 0 1500.41 1577.65 28.95 o 7 4 0 994.18 932.30 32.13 o 8 4 0 560.39 501.31 33.39 o 9 4 0 424.09 429.95 28.85 o -5 5 0 212.83 222.61 21.91 o -4 5 0 369.69 379.24 25.70 o -3 5 0 893.08 876.51 31.30 o -2 5 0 1722.38 1661.89 39.42 o -1 5 0 2442.65 2431.39 32.48 o 0 5 0 3415.14 3424.71 33.98 o 1 5 0 4030.86 3929.61 34.89 o 2 5 0 3179.80 3212.31 29.92 o 3 5 0 1500.27 1555.05 25.80 o 4 5 0 1233.15 1254.17 23.73 o 5 5 0 369.54 368.40 14.55 o 6 5 0 223.98 225.30 13.20 o 7 5 0 448.18 469.31 29.83 o 8 5 0 231.86 276.54 22.54 o 9 5 0 295.01 225.00 21.49 o -4 6 0 176.19 208.13 21.10 o -3 6 0 333.93 354.62 25.07 o -2 6 0 685.79 746.95 29.00 o -1 6 0 776.44 874.16 53.08 o 0 6 0 856.16 909.22 18.44 o 1 6 0 2709.03 2659.91 30.81 o 2 6 0 2605.45 2565.85 35.88 o 3 6 0 1857.81 1954.23 31.47 o 4 6 0 2717.39 2538.07 37.20 o 5 6 0 1883.09 1904.08 33.30 o 6 6 0 698.29 641.12 20.03 o 7 6 0 307.59 303.69 16.80 o 8 6 0 228.92 207.15 19.24 o 9 6 0 104.29 108.35 15.74 o -2 7 0 172.06 179.07 29.61 o -1 7 0 600.77 662.21 27.47 o 0 7 0 656.57 751.77 21.42 o 1 7 0 794.75 859.80 22.32 o 2 7 0 2124.58 2190.94 35.89 o 3 7 0 1499.91 1627.42 30.84 o 4 7 0 1447.07 1398.63 28.54 o 5 7 0 1295.48 1259.48 28.32 o 6 7 0 881.37 897.61 25.01 o 7 7 0 586.59 632.20 21.79 o 8 7 0 194.23 220.84 31.52 o 9 7 0 184.11 184.45 19.83 o -1 8 0 163.92 167.65 26.11 o 1 8 0 295.77 333.20 21.80 o 2 8 0 651.60 562.40 24.71 o 3 8 0 896.66 901.13 25.07 o 4 8 0 849.91 867.24 26.93 o 5 8 0 1276.66 1296.83 44.36 o 6 8 0 877.92 885.97 35.57 o 7 8 0 672.06 641.78 22.96 o 8 8 0 383.78 432.47 22.27 o 2 9 0 243.76 231.28 27.33 o 3 9 0 288.86 308.21 31.79 o 4 9 0 306.61 301.20 21.49 o 5 9 0 270.14 270.64 20.99 o 6 9 0 359.69 406.23 31.46 o 7 9 0 483.25 478.06 28.31 o -6 -9 1 95.73 85.35 11.32 o -5 -9 1 198.00 222.25 15.94 o -4 -9 1 228.75 250.17 21.90 o -3 -9 1 281.97 295.14 50.01 o -2 -9 1 457.25 439.90 27.22 o -1 -9 1 697.21 787.50 60.83 o -8 -8 1 472.25 473.12 23.78 o -7 -8 1 518.59 525.48 22.54 o -6 -8 1 601.54 599.94 21.83 o -5 -8 1 559.13 546.70 20.82 o -4 -8 1 445.52 441.89 19.64 o -3 -8 1 339.02 278.10 30.27 o -2 -8 1 262.62 264.32 20.54 o -1 -8 1 499.57 457.19 25.20 o 0 -8 1 527.74 616.15 46.09 o 1 -8 1 554.96 583.08 46.99 o -8 -7 1 458.72 503.16 30.02 o -7 -7 1 798.70 795.87 25.15 o -6 -7 1 687.65 719.13 22.91 o -5 -7 1 841.73 843.12 24.16 o -4 -7 1 733.50 712.52 21.07 o -3 -7 1 1152.78 1156.65 30.64 o -2 -7 1 663.91 631.91 23.47 o -1 -7 1 474.72 501.57 38.82 o 0 -7 1 1047.18 1036.69 32.16 o 1 -7 1 450.80 492.22 25.13 o 2 -7 1 350.30 369.91 25.38 o -9 -6 1 135.77 145.02 18.56 o -8 -6 1 256.70 204.66 20.03 o -7 -6 1 617.42 586.52 30.48 o -6 -6 1 1133.40 1099.12 26.55 o -5 -6 1 2090.42 2016.54 34.97 o -4 -6 1 2240.91 2257.65 36.26 o -3 -6 1 1813.41 1767.09 30.21 o -2 -6 1 2636.29 2747.27 38.26 o -1 -6 1 1365.08 1488.17 22.95 o 0 -6 1 951.08 890.61 21.45 o 1 -6 1 828.20 842.25 21.95 o 2 -6 1 348.82 349.20 53.18 o 3 -6 1 366.92 387.37 38.14 o 4 -6 1 198.35 231.32 38.49 o -9 -5 1 84.96 78.53 26.98 o -8 -5 1 183.39 194.93 47.02 o -7 -5 1 333.18 350.68 23.39 o -6 -5 1 482.89 487.44 23.80 o -5 -5 1 1296.84 1352.94 26.43 o -4 -5 1 2660.18 2507.75 53.53 o -3 -5 1 3333.50 3474.47 41.28 o -2 -5 1 3728.39 3876.20 42.57 o -1 -5 1 3158.73 3371.16 32.24 o 0 -5 1 2057.81 2062.38 25.37 o 1 -5 1 1299.87 1302.28 25.00 o 2 -5 1 528.52 530.98 44.86 o 3 -5 1 311.06 319.80 22.72 o 4 -5 1 341.80 336.76 34.37 o 5 -5 1 190.91 197.83 20.68 o -9 -4 1 214.73 257.75 26.61 o -8 -4 1 222.04 213.81 20.17 o -7 -4 1 510.53 500.14 26.22 o -6 -4 1 212.21 215.48 12.09 o -5 -4 1 477.82 421.62 13.88 o -4 -4 1 1710.93 1903.75 28.51 o -3 -4 1 1481.03 1224.45 21.10 o -2 -4 1 3203.47 3381.43 35.85 o -1 -4 1 5554.70 6131.74 42.59 o 0 -4 1 5973.05 6228.16 53.04 o 1 -4 1 3430.96 3453.78 41.00 o 2 -4 1 2209.54 2292.17 27.40 o 3 -4 1 1617.02 1740.07 40.90 o 4 -4 1 494.93 475.95 33.27 o 5 -4 1 191.63 203.28 19.74 o 6 -4 1 158.64 150.29 18.50 o -9 -3 1 340.32 365.14 28.13 o -8 -3 1 331.98 314.74 23.96 o -7 -3 1 811.12 822.10 30.52 o -6 -3 1 1426.80 1242.94 36.44 o -5 -3 1 576.95 477.20 13.97 o -4 -3 1 1991.70 2153.68 28.75 o -3 -3 1 2886.99 3316.53 34.64 o -2 -3 1 1262.78 969.39 16.18 o -1 -3 1 1644.38 1652.32 16.92 o 0 -3 1 2327.11 2330.98 21.74 o 1 -3 1 4662.43 4616.84 34.72 o 2 -3 1 1965.38 1842.94 21.75 o 3 -3 1 2506.32 2429.78 33.70 o 4 -3 1 2643.59 2612.08 51.87 o 5 -3 1 828.91 860.87 31.82 o 6 -3 1 426.16 416.32 27.65 o -9 -2 1 283.36 306.96 52.89 o -8 -2 1 500.75 522.95 29.38 o -7 -2 1 739.14 723.23 29.08 o -6 -2 1 1386.15 1395.19 41.21 o -5 -2 1 1576.95 1467.37 19.42 o -4 -2 1 1378.00 1530.94 18.00 o -3 -2 1 3315.66 3438.99 26.37 o -2 -2 1 2290.32 2313.35 23.69 o -1 -2 1 3938.29 3969.77 27.96 o 0 -2 1 4475.99 4638.79 29.44 o 1 -2 1 3249.51 3250.06 35.13 o 2 -2 1 2868.64 2719.03 24.60 o 3 -2 1 1669.43 1579.74 19.94 o 4 -2 1 2653.54 2572.47 35.67 o 5 -2 1 1514.02 1516.38 30.29 o 6 -2 1 725.50 713.39 29.56 o 7 -2 1 631.38 643.85 31.87 o -8 -1 1 249.33 239.95 33.75 o -7 -1 1 737.90 760.67 23.07 o -6 -1 1 2302.98 2307.82 36.79 o -5 -1 1 3411.90 3157.03 47.76 o -4 -1 1 4403.21 4546.80 44.14 o -3 -1 1 5381.88 5581.89 43.37 o -2 -1 1 6378.20 6481.75 37.05 o -1 -1 1 994.38 1054.82 10.98 o 0 -1 1 66.56 75.99 2.85 o 1 -1 1 2194.54 2233.01 24.52 o 2 -1 1 1506.42 1486.77 15.49 o 3 -1 1 1009.43 1000.36 25.12 o 4 -1 1 1931.79 1953.14 28.77 o 5 -1 1 2301.49 2308.48 35.30 o 6 -1 1 958.44 1019.09 25.72 o 7 -1 1 606.21 636.91 61.18 o 8 -1 1 489.23 537.65 32.81 o -8 0 1 172.23 173.65 14.50 o -7 0 1 251.78 247.96 16.19 o -6 0 1 656.31 697.70 24.31 o -5 0 1 1298.21 1194.37 25.96 o -4 0 1 2707.33 2664.73 33.52 o -3 0 1 5141.87 5125.97 44.30 o -2 0 1 2581.37 2535.98 18.59 o -1 0 1 8509.96 8857.22 44.09 o 0 0 1 5462.24 5598.48 28.16 o 1 0 1 1328.29 1477.89 11.33 o 2 0 1 4866.06 5006.64 34.57 o 3 0 1 1910.20 1858.63 18.77 o 4 0 1 1632.19 1643.63 19.49 o 5 0 1 1293.96 1278.47 24.23 o 6 0 1 969.51 919.75 25.63 o 7 0 1 723.75 738.69 23.03 o 8 0 1 379.33 341.27 35.33 o -7 1 1 234.65 231.32 19.10 o -6 1 1 463.50 487.67 19.09 o -5 1 1 632.56 666.35 23.57 o -4 1 1 467.66 427.92 15.78 o -3 1 1 1929.07 2090.17 28.35 o -2 1 1 4786.99 4441.56 38.91 o -1 1 1 2953.94 3016.40 20.21 o 0 1 1 13573.96 12472.34 220.88 o 1 1 1 11651.65 11191.30 63.27 o 2 1 1 12384.97 12383.21 75.67 o 3 1 1 5078.11 4922.84 33.59 o 4 1 1 1182.69 1289.76 16.65 o 5 1 1 1144.05 1079.35 16.67 o 6 1 1 247.90 240.90 22.17 o 7 1 1 190.45 175.70 19.68 o 8 1 1 197.96 206.99 15.60 o 9 1 1 162.71 161.84 30.34 o -7 2 1 192.71 205.96 20.84 o -6 2 1 296.95 306.19 17.97 o -5 2 1 335.74 355.43 17.10 o -4 2 1 310.47 295.36 13.88 o -3 2 1 938.36 833.44 18.51 o -2 2 1 2153.10 1911.42 18.37 o -1 2 1 2294.06 2318.56 19.97 o 0 2 1 5927.65 6152.09 35.56 o 1 2 1 11857.90 11544.49 96.42 o 2 2 1 7359.28 7430.27 47.80 o 3 2 1 7694.43 8032.65 72.95 o 4 2 1 5430.99 5603.63 39.52 o 5 2 1 2310.54 2499.05 32.26 o 6 2 1 947.97 968.70 23.26 o 7 2 1 362.61 356.79 15.35 o 8 2 1 256.18 285.23 74.53 o 9 2 1 52.94 43.02 11.02 o -6 3 1 356.65 389.89 27.09 o -5 3 1 775.58 759.43 30.18 o -4 3 1 361.48 328.55 19.02 o -3 3 1 480.98 531.54 16.39 o -2 3 1 2280.52 2276.54 23.79 o -1 3 1 2836.74 3007.35 26.30 o 0 3 1 2946.34 3158.00 25.63 o 1 3 1 5338.58 5152.13 33.83 o 2 3 1 8649.73 8586.41 48.34 o 3 3 1 2838.98 2863.97 23.74 o 4 3 1 1375.65 1366.73 16.71 o 5 3 1 2668.96 2320.70 24.66 o 6 3 1 1304.75 1342.22 35.84 o 7 3 1 556.41 566.46 24.35 o 8 3 1 478.57 480.79 27.25 o 9 3 1 258.21 261.25 23.62 o -5 4 1 811.94 819.01 65.93 o -4 4 1 1442.42 1488.17 42.56 o -3 4 1 1142.22 1143.89 26.04 o -2 4 1 1626.99 1674.03 28.99 o -1 4 1 1335.95 1392.88 19.38 o 0 4 1 949.93 998.47 15.38 o 1 4 1 728.10 660.87 11.66 o 2 4 1 623.40 621.38 12.03 o 3 4 1 2876.42 3188.11 27.01 o 4 4 1 1665.20 1498.55 17.11 o 5 4 1 2551.30 2489.33 33.66 o 6 4 1 2781.71 2638.74 37.33 o 7 4 1 1089.83 1133.76 25.43 o 8 4 1 909.70 938.05 34.47 o 9 4 1 417.92 442.94 28.40 o -5 5 1 357.08 375.57 28.72 o -4 5 1 793.55 799.07 32.47 o -3 5 1 1123.37 1132.61 37.62 o -2 5 1 1916.55 1970.32 34.79 o -1 5 1 3056.85 3055.04 40.66 o 0 5 1 1821.47 1996.98 24.94 o 1 5 1 1597.63 1549.64 20.76 o 2 5 1 1040.91 1124.76 19.01 o 3 5 1 953.19 1007.10 23.61 o 4 5 1 670.40 669.11 16.80 o 5 5 1 406.77 341.81 13.03 o 6 5 1 1486.33 1486.52 28.77 o 7 5 1 973.28 981.69 24.37 o 8 5 1 546.09 550.64 28.20 o 9 5 1 626.72 615.37 32.21 o -4 6 1 321.67 315.38 25.60 o -3 6 1 594.69 592.25 28.94 o -2 6 1 1004.83 1036.44 41.64 o -1 6 1 1229.06 1211.74 27.12 o 0 6 1 1921.36 1948.38 27.37 o 1 6 1 2252.39 2262.79 28.21 o 2 6 1 1506.22 1398.93 21.10 o 3 6 1 1305.23 1259.72 24.47 o 4 6 1 1377.24 1390.78 33.96 o 5 6 1 563.47 564.07 17.41 o 6 6 1 305.75 315.06 15.24 o 7 6 1 494.44 540.60 25.68 o 8 6 1 326.68 311.15 17.36 o 9 6 1 282.84 287.48 37.21 o -2 7 1 439.07 474.60 27.77 o -1 7 1 1095.47 1184.83 36.90 o 0 7 1 894.99 962.65 24.92 o 1 7 1 1535.40 1599.04 30.45 o 2 7 1 1964.71 1947.98 33.29 o 3 7 1 1617.00 1593.82 30.15 o 4 7 1 1522.72 1514.65 29.87 o 5 7 1 967.12 943.31 24.13 o 6 7 1 752.66 774.36 22.73 o 7 7 1 319.98 323.27 18.23 o 8 7 1 163.40 173.14 14.26 o 9 7 1 118.16 147.16 17.83 o -1 8 1 249.20 281.04 31.04 o 1 8 1 588.73 626.90 34.78 o 2 8 1 1263.83 1294.82 42.90 o 3 8 1 987.62 1042.40 32.55 o 4 8 1 1217.78 1156.34 44.50 o 5 8 1 1040.49 1024.91 32.56 o 6 8 1 582.86 584.00 39.57 o 7 8 1 464.34 384.95 24.09 o 8 8 1 194.08 249.83 20.86 o 2 9 1 256.15 275.31 29.96 o 3 9 1 684.37 645.45 27.27 o 4 9 1 713.74 781.34 58.86 o 5 9 1 873.97 862.96 59.90 o 6 9 1 904.08 806.31 32.17 o 7 9 1 755.97 782.74 64.43 o 4 10 1 216.42 257.49 32.11 o 5 10 1 222.37 208.07 19.81 o -6 -9 2 216.10 219.90 38.29 o -5 -9 2 407.79 410.83 49.40 o -4 -9 2 576.04 586.89 31.33 o -3 -9 2 961.23 881.35 47.29 o -2 -9 2 842.85 904.04 36.43 o -7 -8 2 199.68 201.53 21.21 o -6 -8 2 259.28 295.38 38.49 o -5 -8 2 358.27 337.11 25.85 o -4 -8 2 404.71 385.49 24.68 o -3 -8 2 559.41 547.49 26.89 o -2 -8 2 870.38 839.88 34.41 o -1 -8 2 895.26 933.11 33.93 o 0 -8 2 881.26 950.91 50.03 o 1 -8 2 798.07 776.10 51.71 o -8 -7 2 495.77 515.27 31.36 o -7 -7 2 571.78 520.64 59.00 o -6 -7 2 645.94 658.51 22.28 o -5 -7 2 571.60 570.21 20.55 o -4 -7 2 706.16 673.93 26.01 o -3 -7 2 745.78 744.35 21.46 o -2 -7 2 226.37 227.24 18.05 o -1 -7 2 526.78 545.37 38.39 o 0 -7 2 714.72 794.83 49.08 o 1 -7 2 559.87 619.55 44.95 o 2 -7 2 694.92 726.37 40.45 o -8 -6 2 467.81 454.08 29.29 o -7 -6 2 815.95 849.00 25.13 o -6 -6 2 1031.14 1083.93 27.69 o -5 -6 2 1140.31 1171.88 27.43 o -4 -6 2 495.69 517.66 17.22 o -3 -6 2 958.02 955.52 37.59 o -2 -6 2 934.58 984.08 22.44 o -1 -6 2 405.14 454.00 38.89 o 0 -6 2 1108.75 1079.38 24.37 o 1 -6 2 993.46 990.25 24.52 o 2 -6 2 946.24 920.32 32.72 o 3 -6 2 786.96 800.29 32.81 o 4 -6 2 582.64 593.77 42.33 o -9 -5 2 109.39 125.56 27.65 o -8 -5 2 260.46 278.92 23.28 o -7 -5 2 680.26 673.03 30.25 o -6 -5 2 1409.61 1424.25 29.69 o -5 -5 2 2240.92 2152.47 35.55 o -4 -5 2 2328.70 2472.04 48.45 o -3 -5 2 2377.14 2340.67 33.75 o -2 -5 2 2655.36 2565.17 34.94 o -1 -5 2 882.32 842.75 18.41 o 0 -5 2 899.58 991.98 21.07 o 1 -5 2 1290.22 1217.73 25.25 o 2 -5 2 488.90 535.54 17.96 o 3 -5 2 598.03 598.93 26.40 o 4 -5 2 594.04 532.40 91.27 o 5 -5 2 433.62 459.56 31.01 o -9 -4 2 102.51 85.40 17.29 o -8 -4 2 182.98 178.93 19.07 o -7 -4 2 192.69 164.65 16.74 o -6 -4 2 311.20 331.66 18.51 o -5 -4 2 1281.68 1249.31 24.84 o -4 -4 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