data_2239520 _cell_angle_alpha 85.235 _cell_angle_beta 78.091 _cell_angle_gamma 77.544 _cell_length_a 4.6557 _cell_length_b 7.5432 _cell_length_c 8.1787 _exptl_crystal_F_000 176.00 _reflns_d_resolution_high 0.7575 _[local]_cod_data_source_file zl2586Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' AX0491_multiscan_t in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.91 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 1248.94 1346.28 17.67 o 2 0 0 345.65 359.21 6.91 o 3 0 0 1823.04 1781.36 18.41 o 4 0 0 2080.72 1995.88 26.00 o 5 0 0 186.45 199.53 10.53 o -5 1 0 1170.63 1191.74 26.44 o -4 1 0 70.55 78.42 4.88 o -3 1 0 1199.87 1190.35 14.51 o -2 1 0 5659.21 5579.27 45.40 o -1 1 0 2113.35 2242.09 18.74 o 0 1 0 14.01 10.80 2.67 o 1 1 0 3595.50 3873.80 35.44 o 2 1 0 5952.48 6023.82 50.10 o 3 1 0 853.70 860.82 13.21 o 4 1 0 59.75 59.60 6.82 o 5 1 0 1232.71 1242.46 35.03 o -5 2 0 94.65 101.22 22.31 o -4 2 0 1775.37 1741.87 23.40 o -3 2 0 1710.19 1700.54 19.10 o -2 2 0 0.14 -1.96 0.98 o -1 2 0 1097.08 1071.21 10.58 o 0 2 0 11378.46 10862.88 136.82 o 1 2 0 4719.60 4748.83 55.50 o 2 2 0 591.84 618.40 8.45 o 3 2 0 2975.70 2928.14 30.74 o 4 2 0 1383.15 1402.50 18.78 o 5 2 0 296.40 295.06 10.97 o 6 2 0 122.59 126.71 9.78 o -5 3 0 651.62 636.20 26.21 o -4 3 0 103.45 93.27 6.50 o -3 3 0 781.47 757.79 11.31 o -2 3 0 4967.43 4962.62 42.77 o -1 3 0 1476.44 1433.92 12.62 o 0 3 0 23.16 25.30 2.66 o 1 3 0 2832.32 2799.77 34.67 o 2 3 0 4618.99 4570.12 37.61 o 3 3 0 889.89 879.21 13.16 o 4 3 0 227.34 239.41 7.69 o 5 3 0 985.27 989.92 21.17 o -4 4 0 886.49 896.15 18.54 o -3 4 0 1207.27 1216.94 17.98 o -2 4 0 8.69 8.00 1.63 o -1 4 0 2076.34 2035.99 17.48 o 0 4 0 3549.21 3492.99 38.65 o 1 4 0 2488.33 2550.25 25.41 o 2 4 0 74.76 75.11 2.78 o 3 4 0 3342.93 3328.06 38.98 o 4 4 0 1146.36 1149.67 18.86 o 5 4 0 146.55 152.41 10.04 o -4 5 0 51.90 53.59 12.17 o -3 5 0 474.58 476.95 12.32 o -2 5 0 2503.38 2407.77 32.32 o -1 5 0 1395.31 1376.33 16.39 o 0 5 0 113.27 124.64 4.99 o 1 5 0 2313.83 2294.25 39.59 o 2 5 0 1782.05 1784.41 25.98 o 3 5 0 1017.62 984.38 19.79 o 4 5 0 224.30 221.36 9.80 o 5 5 0 960.01 939.58 24.24 o -3 6 0 414.96 417.81 14.08 o -2 6 0 59.03 47.47 4.59 o -1 6 0 1410.09 1420.92 19.00 o 0 6 0 2247.76 2250.78 29.50 o 1 6 0 864.75 881.76 15.25 o 2 6 0 58.28 58.31 3.89 o 3 6 0 1845.61 1788.33 51.92 o 4 6 0 1076.12 1045.04 31.52 o 5 6 0 63.78 77.12 14.04 o -3 7 0 371.70 360.61 14.01 o -2 7 0 959.37 929.86 24.02 o -1 7 0 818.47 801.97 21.08 o 0 7 0 28.00 32.17 3.97 o 1 7 0 1800.90 1785.11 25.97 o 2 7 0 949.94 956.19 20.57 o 3 7 0 325.48 330.07 11.95 o 4 7 0 68.83 77.66 9.53 o 5 7 0 688.57 695.25 27.84 o -2 8 0 1.88 -2.26 3.38 o -1 8 0 512.70 498.91 23.67 o 0 8 0 1148.27 1134.93 28.03 o 1 8 0 476.52 475.89 12.51 o 2 8 0 102.65 95.36 10.78 o 3 8 0 821.20 816.83 26.56 o 4 8 0 727.45 746.22 25.67 o -1 9 0 274.84 270.74 22.12 o 0 9 0 6.30 1.75 7.41 o 1 9 0 792.46 795.23 23.96 o 2 9 0 798.93 789.95 35.84 o 3 9 0 50.43 57.70 16.01 o -3 -9 1 695.53 701.93 18.29 o -2 -9 1 360.53 374.29 19.29 o -1 -9 1 0.54 -2.48 4.29 o 0 -9 1 488.28 525.46 25.80 o 1 -9 1 815.99 823.46 33.48 o -4 -8 1 646.63 625.73 23.77 o -3 -8 1 0.43 -3.43 3.69 o -2 -8 1 837.82 853.46 22.75 o -1 -8 1 900.56 914.49 19.39 o 0 -8 1 519.96 538.89 15.69 o 1 -8 1 56.29 63.13 8.05 o 2 -8 1 542.69 558.48 21.72 o -4 -7 1 351.91 348.26 17.92 o -3 -7 1 1072.96 1117.36 30.25 o -2 -7 1 974.29 985.45 16.37 o -1 -7 1 46.23 43.57 4.38 o 0 -7 1 923.33 933.25 17.30 o 1 -7 1 1345.54 1350.64 25.48 o 2 -7 1 480.22 476.79 16.53 o 3 -7 1 265.96 265.41 11.89 o -5 -6 1 524.55 553.25 18.64 o -4 -6 1 903.35 912.60 29.87 o -3 -6 1 28.05 25.80 5.47 o -2 -6 1 1826.92 1857.55 28.04 o -1 -6 1 2285.57 2219.10 29.38 o 0 -6 1 670.70 663.72 13.88 o 1 -6 1 155.97 161.72 6.02 o 2 -6 1 961.69 972.56 17.73 o 3 -6 1 929.32 908.50 21.45 o -5 -5 1 3.44 0.21 4.39 o -4 -5 1 847.39 808.14 20.03 o -3 -5 1 1259.32 1212.02 23.37 o -2 -5 1 1881.01 1895.72 27.91 o -1 -5 1 76.67 74.58 2.56 o 0 -5 1 2471.63 2506.23 30.88 o 1 -5 1 2225.49 2182.77 23.69 o 2 -5 1 618.23 616.54 12.57 o 3 -5 1 229.93 235.61 14.99 o 4 -5 1 999.66 1010.17 30.24 o -5 -4 1 850.55 810.53 33.43 o -4 -4 1 975.59 976.07 19.48 o -3 -4 1 7.39 5.91 7.94 o -2 -4 1 2104.48 2076.51 27.44 o -1 -4 1 5256.53 5256.79 49.85 o 0 -4 1 1303.93 1297.69 17.62 o 1 -4 1 645.48 662.44 7.42 o 2 -4 1 1712.62 1680.69 19.08 o 3 -4 1 1486.37 1562.62 20.59 o 4 -4 1 139.21 137.81 8.63 o -5 -3 1 32.55 36.55 8.43 o -4 -3 1 1433.93 1446.84 19.48 o -3 -3 1 2313.13 2288.89 27.90 o -2 -3 1 1288.46 1285.27 28.11 o -1 -3 1 1.41 0.17 1.73 o 0 -3 1 4104.52 4128.81 33.72 o 1 -3 1 5663.68 5687.72 42.82 o 2 -3 1 314.41 312.86 4.94 o 3 -3 1 242.49 246.92 6.30 o 4 -3 1 1493.00 1481.70 24.51 o 5 -3 1 686.42 699.35 27.06 o -5 -2 1 979.05 961.12 21.07 o -4 -2 1 1282.46 1273.39 20.40 o -3 -2 1 32.99 40.70 2.90 o -2 -2 1 2317.02 2250.47 23.39 o -1 -2 1 9035.73 9265.26 91.07 o 0 -2 1 2198.26 2243.13 18.80 o 1 -2 1 1170.91 1181.43 11.56 o 2 -2 1 3880.11 3902.43 31.50 o 3 -2 1 1937.62 1951.09 19.82 o 4 -2 1 72.30 80.69 4.58 o 5 -2 1 116.56 124.40 10.15 o -5 -1 1 20.25 18.28 5.24 o -4 -1 1 1023.17 1003.51 17.37 o -3 -1 1 4554.84 4495.92 44.72 o -2 -1 1 642.67 626.13 7.84 o -1 -1 1 364.56 355.64 5.64 o 0 -1 1 1732.11 1863.86 26.64 o 1 -1 1 12080.21 12273.21 108.74 o 2 -1 1 594.79 621.30 7.92 o 3 -1 1 721.27 706.44 9.40 o 4 -1 1 1833.91 1851.18 24.78 o 5 -1 1 896.86 917.55 22.56 o -5 0 1 886.01 877.17 24.58 o -4 0 1 1001.39 960.37 15.75 o -3 0 1 2.53 3.23 1.45 o -2 0 1 3091.55 3069.76 28.45 o -1 0 1 12044.24 11983.34 98.72 o 0 0 1 1091.31 1125.87 25.55 o 1 0 1 758.82 784.29 17.48 o 2 0 1 6239.60 6274.73 48.46 o 3 0 1 2832.81 2859.20 26.99 o 4 0 1 15.26 20.01 3.01 o 5 0 1 230.17 218.73 11.63 o -5 1 1 3.38 -0.10 4.07 o -4 1 1 588.11 566.58 13.27 o -3 1 1 4093.06 3946.29 37.65 o -2 1 1 1528.77 1530.41 15.97 o -1 1 1 1854.75 1887.76 21.62 o 0 1 1 2923.96 3196.09 39.71 o 1 1 1 6546.79 6802.85 53.09 o 2 1 1 1476.40 1502.07 16.38 o 3 1 1 849.67 845.14 11.47 o 4 1 1 2589.39 2500.02 32.96 o 5 1 1 750.20 739.66 17.76 o 6 1 1 7.57 9.33 4.44 o -5 2 1 862.16 877.07 68.25 o -4 2 1 486.07 477.59 10.57 o -3 2 1 15.97 18.36 2.42 o -2 2 1 1672.86 1632.30 18.89 o -1 2 1 8947.58 9135.36 67.65 o 0 2 1 1366.50 1375.38 12.00 o 1 2 1 1386.18 1427.36 13.48 o 2 2 1 4869.30 4864.88 42.79 o 3 2 1 3066.31 3004.79 31.27 o 4 2 1 66.59 70.82 4.24 o 5 2 1 596.58 602.75 15.73 o 6 2 1 531.87 533.91 16.58 o -5 3 1 1.75 -2.07 5.87 o -4 3 1 657.56 650.46 16.38 o -3 3 1 2222.11 2247.95 28.00 o -2 3 1 1250.37 1283.51 12.82 o -1 3 1 476.46 503.06 5.82 o 0 3 1 6543.47 6451.97 50.84 o 1 3 1 2320.69 2272.73 22.64 o 2 3 1 644.48 666.93 8.21 o 3 3 1 417.52 413.69 7.51 o 4 3 1 2559.38 2556.72 29.19 o 5 3 1 747.54 730.94 17.56 o 6 3 1 3.10 2.40 5.05 o -4 4 1 320.91 329.72 14.14 o -3 4 1 69.83 73.59 5.17 o -2 4 1 1259.77 1252.94 15.59 o -1 4 1 3325.32 3345.44 26.83 o 0 4 1 1638.92 1658.27 20.55 o 1 4 1 1103.50 1103.54 15.12 o 2 4 1 4677.65 4694.85 40.62 o 3 4 1 1342.56 1337.41 17.42 o 4 4 1 153.89 163.31 8.57 o 5 4 1 604.58 591.85 15.69 o -4 5 1 574.46 558.37 17.05 o -3 5 1 1311.52 1304.57 31.89 o -2 5 1 446.96 435.60 9.57 o -1 5 1 118.25 119.59 4.35 o 0 5 1 3628.65 3658.74 41.42 o 1 5 1 2211.48 2137.30 30.51 o 2 5 1 202.59 196.29 5.94 o 3 5 1 504.23 517.32 11.56 o 4 5 1 1502.04 1545.76 23.30 o 5 5 1 678.66 679.36 17.17 o -3 6 1 27.52 28.72 6.15 o -2 6 1 1270.45 1239.49 28.22 o -1 6 1 1118.24 1086.68 20.10 o 0 6 1 664.34 673.50 12.72 o 1 6 1 300.51 311.81 10.04 o 2 6 1 3337.60 3385.99 83.95 o 3 6 1 927.24 927.72 21.46 o 4 6 1 17.72 20.21 5.85 o 5 6 1 343.08 338.46 14.17 o -3 7 1 784.53 783.85 24.58 o -2 7 1 224.08 237.47 9.92 o -1 7 1 142.03 131.57 5.87 o 0 7 1 1639.29 1611.02 33.03 o 1 7 1 1233.52 1242.19 20.01 o 2 7 1 124.86 130.10 10.02 o 3 7 1 489.04 503.04 28.09 o 4 7 1 863.46 827.69 26.95 o 5 7 1 402.49 422.74 21.23 o -2 8 1 707.81 730.08 18.06 o -1 8 1 674.64 627.48 26.64 o 0 8 1 120.39 123.23 10.45 o 1 8 1 126.64 136.40 11.74 o 2 8 1 1277.03 1204.52 39.75 o 3 8 1 934.24 956.02 32.28 o 4 8 1 1.32 -5.08 4.19 o -1 9 1 113.32 113.40 14.81 o 0 9 1 814.74 735.26 23.37 o 1 9 1 565.03 583.39 20.21 o 2 9 1 35.91 30.31 7.47 o 3 9 1 266.99 291.06 26.69 o -2 -9 2 31.67 39.02 11.69 o -1 -9 2 778.27 750.29 36.35 o 0 -9 2 588.09 569.50 23.78 o 1 -9 2 97.59 94.13 14.00 o -3 -8 2 647.35 664.14 34.64 o -2 -8 2 976.65 960.26 18.86 o -1 -8 2 285.35 273.22 12.37 o 0 -8 2 382.23 397.33 18.51 o 1 -8 2 669.40 685.30 28.42 o 2 -8 2 417.93 441.56 13.84 o -4 -7 2 585.76 655.47 25.80 o -3 -7 2 308.31 349.66 15.76 o -2 -7 2 61.67 64.51 4.74 o -1 -7 2 1427.53 1413.87 25.29 o 0 -7 2 1410.08 1394.71 25.82 o 1 -7 2 156.06 164.96 12.36 o 2 -7 2 475.30 493.91 14.34 o 3 -7 2 643.85 668.64 18.74 o -5 -6 2 419.97 481.05 18.01 o -4 -6 2 33.42 32.79 7.50 o -3 -6 2 1554.28 1639.75 41.31 o -2 -6 2 1290.19 1328.47 25.33 o -1 -6 2 596.70 592.14 13.53 o 0 -6 2 604.02 602.63 12.67 o 1 -6 2 2000.48 2010.81 25.57 o 2 -6 2 667.59 676.42 13.11 o 3 -6 2 51.93 40.54 5.85 o -5 -5 2 678.47 687.35 21.48 o -4 -5 2 1103.15 1111.06 25.52 o -3 -5 2 405.28 411.83 12.56 o -2 -5 2 311.64 315.96 9.95 o -1 -5 2 2004.65 1948.78 21.77 o 0 -5 2 2611.80 2560.06 23.70 o 1 -5 2 362.32 354.48 7.92 o 2 -5 2 982.08 991.60 15.77 o 3 -5 2 1429.59 1414.02 21.39 o 4 -5 2 396.53 416.26 17.80 o -5 -4 2 369.46 334.28 21.61 o -4 -4 2 6.22 12.22 3.96 o -3 -4 2 2459.37 2451.21 34.56 o -2 -4 2 2898.52 2963.50 38.44 o -1 -4 2 347.38 329.71 5.32 o 0 -4 2 826.59 818.95 8.61 o 1 -4 2 3538.47 3469.03 31.17 o 2 -4 2 1880.70 1893.84 21.26 o 3 -4 2 2.57 3.88 2.15 o 4 -4 2 306.27 318.88 10.67 o -5 -3 2 761.71 723.32 49.06 o -4 -3 2 1459.96 1476.44 22.32 o -3 -3 2 615.09 650.85 13.11 o -2 -3 2 810.22 867.14 12.66 o -1 -3 2 3263.58 3168.77 30.42 o 0 -3 2 3413.83 3392.07 32.10 o 1 -3 2 475.32 487.37 6.88 o 2 -3 2 977.19 1011.11 11.72 o 3 -3 2 3069.46 3074.88 32.03 o 4 -3 2 704.49 709.05 13.86 o 5 -3 2 44.40 38.70 24.72 o -5 -2 2 213.40 231.97 15.89 o -4 -2 2 42.92 49.98 5.10 o -3 -2 2 1741.28 1708.79 22.87 o -2 -2 2 6604.20 6829.11 70.55 o -1 -2 2 181.49 174.47 4.65 o 0 -2 2 2502.00 2461.68 22.20 o 1 -2 2 4496.18 4281.33 35.25 o 2 -2 2 3207.84 3254.49 28.70 o 3 -2 2 4.85 4.53 1.58 o 4 -2 2 701.87 720.38 12.07 o 5 -2 2 877.68 883.15 45.31 o -5 -1 2 803.33 796.92 23.50 o -4 -1 2 1714.29 1668.22 24.92 o -3 -1 2 410.18 402.48 7.94 o -2 -1 2 702.69 712.75 9.01 o -1 -1 2 4840.89 4808.92 55.78 o 0 -1 2 6666.46 6837.41 57.19 o 1 -1 2 6.65 -0.72 0.96 o 2 -1 2 812.08 806.44 10.41 o 3 -1 2 3791.47 3857.57 35.90 o 4 -1 2 1353.33 1339.32 19.99 o 5 -1 2 97.25 104.14 7.35 o -5 0 2 247.51 240.43 12.89 o -4 0 2 272.21 266.53 9.83 o -3 0 2 1272.60 1221.31 15.11 o -2 0 2 5175.31 5300.74 42.69 o -1 0 2 1161.88 1174.07 11.72 o 0 0 2 4664.57 4661.02 44.69 o 1 0 2 7719.81 7783.13 58.64 o 2 0 2 2699.90 2738.14 22.88 o 3 0 2 1.02 0.70 1.10 o 4 0 2 1034.00 1010.30 17.29 o 5 0 2 1233.32 1212.55 35.79 o 6 0 2 207.91 210.75 10.35 o -5 1 2 551.08 561.92 28.09 o -4 1 2 2001.54 1943.68 32.38 o -3 1 2 202.61 206.52 8.98 o -2 1 2 979.67 1000.95 11.64 o -1 1 2 3794.90 3708.84 35.73 o 0 1 2 7372.57 7438.01 69.07 o 1 1 2 6.01 1.28 1.23 o 2 1 2 1900.38 1966.45 17.39 o 3 1 2 3136.05 3113.92 29.25 o 4 1 2 1314.54 1297.22 20.36 o 5 1 2 12.12 21.83 4.27 o 6 1 2 743.99 761.32 27.52 o -5 2 2 225.05 220.90 18.94 o -4 2 2 224.46 221.98 14.16 o -3 2 2 1588.05 1606.18 20.73 o -2 2 2 2647.06 2627.95 36.79 o -1 2 2 679.66 712.16 8.80 o 0 2 2 1433.03 1453.24 15.54 o 1 2 2 11352.54 11613.06 89.68 o 2 2 2 2091.27 2085.90 20.19 o 3 2 2 35.39 33.38 2.62 o 4 2 2 1090.84 1084.14 15.62 o 5 2 2 1233.78 1190.81 23.76 o 6 2 2 201.35 195.65 11.39 o -4 3 2 1335.81 1303.40 26.55 o -3 3 2 304.69 311.98 8.33 o -2 3 2 1144.50 1177.69 14.31 o -1 3 2 3674.90 3537.34 32.66 o 0 3 2 2048.34 2061.76 17.94 o 1 3 2 492.61 497.92 5.93 o 2 3 2 2165.78 2154.41 20.74 o 3 3 2 3468.75 3503.64 33.39 o 4 3 2 618.71 620.83 12.37 o 5 3 2 0.54 3.17 3.09 o 6 3 2 726.06 766.68 27.07 o -4 4 2 74.68 86.27 8.12 o -3 4 2 1380.16 1380.89 24.56 o -2 4 2 1677.37 1687.49 21.58 o -1 4 2 132.77 127.61 3.76 o 0 4 2 793.76 781.56 7.83 o 1 4 2 5885.48 5914.90 55.84 o 2 4 2 1891.12 1906.17 20.66 o 3 4 2 20.31 22.67 2.50 o 4 4 2 1399.19 1362.93 20.94 o 5 4 2 900.74 926.48 20.26 o 6 4 2 143.60 148.29 13.19 o -4 5 2 567.79 585.68 17.70 o -3 5 2 217.66 195.22 12.12 o -2 5 2 402.98 406.33 12.27 o -1 5 2 3615.24 3577.84 39.27 o 0 5 2 901.29 883.39 9.91 o 1 5 2 41.67 44.40 2.18 o 2 5 2 884.43 843.05 17.74 o 3 5 2 2884.64 2848.42 34.98 o 4 5 2 453.87 486.95 11.27 o 5 5 2 17.20 16.91 4.53 o -3 6 2 772.63 807.71 24.75 o -2 6 2 855.78 859.67 25.93 o -1 6 2 83.77 81.83 6.02 o 0 6 2 701.76 694.22 18.38 o 1 6 2 2678.38 2637.05 37.15 o 2 6 2 1023.90 1046.16 19.75 o 3 6 2 0.13 3.52 2.94 o 4 6 2 1144.18 1107.97 29.02 o 5 6 2 762.70 787.58 19.00 o -3 7 2 47.50 48.52 7.80 o -2 7 2 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