data_2240026 _cell_angle_alpha 63.617 _cell_angle_beta 77.167 _cell_angle_gamma 84.671 _cell_length_a 8.2451 _cell_length_b 11.6132 _cell_length_c 12.5265 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file wm50582sup3.hkl _[local]_cod_data_source_block 2 _shelx_title shelxl _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.09 _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 2 0 0 8262.84 7640.20 116.07 o 3 0 0 3052.29 3305.53 48.86 o 4 0 0 2212.97 2246.76 28.45 o 5 0 0 142.91 165.88 4.77 o 6 0 0 756.24 748.04 12.93 o 7 0 0 80.33 79.12 7.07 o 8 0 0 1376.36 1358.84 44.64 o 9 0 0 195.04 230.53 20.41 o 10 0 0 572.92 553.53 40.00 o -10 1 0 10.53 18.52 7.84 o -9 1 0 740.88 752.62 31.00 o -8 1 0 666.26 686.63 25.37 o -7 1 0 539.88 555.21 14.14 o -6 1 0 193.95 195.45 6.78 o -5 1 0 439.28 408.48 11.04 o -4 1 0 111.07 103.42 4.68 o -3 1 0 5042.42 5074.64 56.29 o -2 1 0 1623.48 1707.90 15.47 o -1 1 0 10748.99 9124.73 52.68 o 1 1 0 20475.02 14571.72 156.45 o 2 1 0 193.51 196.22 3.33 o 3 1 0 9583.15 9205.36 114.65 o 4 1 0 117.64 108.69 8.40 o 5 1 0 1069.87 1009.78 24.19 o 6 1 0 90.68 91.59 9.70 o 7 1 0 420.32 430.36 41.24 o 8 1 0 80.28 92.88 9.58 o 9 1 0 704.93 722.01 61.76 o 10 1 0 82.74 94.52 14.40 o -10 2 0 225.35 199.04 16.13 o -9 2 0 182.02 144.42 19.98 o -8 2 0 283.94 276.51 25.39 o -7 2 0 440.81 468.40 13.29 o -6 2 0 379.69 369.33 11.63 o -5 2 0 1725.79 1780.78 28.40 o -4 2 0 3148.27 3310.89 44.02 o -3 2 0 151.45 132.15 5.18 o -2 2 0 1705.28 1645.50 15.49 o -1 2 0 1219.49 1267.98 14.43 o 0 2 0 9272.72 8111.35 70.80 o 1 2 0 805.85 822.39 11.27 o 2 2 0 904.68 863.14 8.42 o 3 2 0 45.96 46.91 1.69 o 4 2 0 2978.26 2888.84 56.18 o 5 2 0 342.60 325.01 15.50 o 6 2 0 242.07 275.73 19.78 o 7 2 0 11.76 14.65 6.22 o 8 2 0 1055.60 1055.18 40.82 o 9 2 0 38.86 30.23 8.54 o 10 2 0 583.97 541.91 34.46 o -10 3 0 149.35 133.43 14.11 o -9 3 0 271.73 258.08 15.47 o -8 3 0 628.28 636.14 28.75 o -7 3 0 761.87 779.39 18.93 o -6 3 0 1359.31 1486.90 28.32 o -5 3 0 793.12 792.01 14.32 o -4 3 0 5607.51 5828.42 80.08 o -3 3 0 1307.88 1335.70 16.37 o -2 3 0 11.31 28.51 9.61 o -1 3 0 1790.64 1824.42 25.08 o 0 3 0 3867.24 3756.70 30.81 o 1 3 0 341.60 344.55 4.40 o 2 3 0 1417.84 1496.92 16.73 o 3 3 0 1004.83 923.37 11.53 o 4 3 0 181.83 170.69 3.88 o 5 3 0 1654.66 1822.48 65.78 o 6 3 0 211.96 194.95 11.26 o 7 3 0 1155.66 1173.83 37.06 o 8 3 0 357.13 389.74 39.60 o 9 3 0 273.07 269.47 23.42 o 10 3 0 0.05 -0.75 7.59 o -9 4 0 141.42 131.79 12.69 o -8 4 0 488.53 494.93 17.13 o -7 4 0 105.72 101.22 6.43 o -6 4 0 922.68 962.00 19.58 o -5 4 0 388.36 413.10 10.51 o -4 4 0 1370.62 1382.24 20.53 o -3 4 0 4822.02 4898.76 56.45 o -2 4 0 4320.73 4520.76 75.03 o -1 4 0 2604.79 2529.13 39.89 o 0 4 0 60.86 52.80 3.37 o 1 4 0 327.99 390.23 10.00 o 2 4 0 565.04 519.60 8.11 o 3 4 0 101.50 83.74 3.55 o 4 4 0 4816.97 4868.29 66.66 o 5 4 0 1225.59 1175.61 23.49 o 6 4 0 3707.00 3742.24 94.99 o 7 4 0 217.93 232.63 13.67 o 8 4 0 687.39 672.62 29.43 o 9 4 0 571.80 545.39 29.22 o -9 5 0 14.44 18.99 11.82 o -8 5 0 121.53 103.79 15.81 o -7 5 0 97.80 99.36 7.86 o -6 5 0 316.44 320.41 16.06 o -5 5 0 1035.50 1042.86 18.32 o -4 5 0 1465.63 1475.29 21.77 o -3 5 0 620.91 587.60 26.12 o -2 5 0 2265.44 2265.65 54.64 o -1 5 0 145.94 123.00 5.17 o 0 5 0 2816.95 2696.85 27.59 o 1 5 0 45.01 74.07 2.86 o 2 5 0 324.03 308.48 14.94 o 3 5 0 1308.64 1227.51 18.99 o 4 5 0 145.84 154.10 6.13 o 5 5 0 1734.93 1696.01 67.75 o 6 5 0 185.71 191.76 11.30 o 7 5 0 1808.57 1755.61 65.03 o 8 5 0 611.60 602.58 28.05 o 9 5 0 298.23 276.02 19.94 o -9 6 0 467.41 445.25 38.57 o -8 6 0 5.77 6.78 6.34 o -7 6 0 729.58 768.56 35.29 o -6 6 0 222.46 265.45 13.87 o -5 6 0 489.32 511.67 40.80 o -4 6 0 417.61 390.59 16.58 o -3 6 0 2282.96 2358.53 51.93 o -2 6 0 568.68 565.65 35.71 o -1 6 0 4659.54 4701.04 91.31 o 0 6 0 158.38 139.92 3.18 o 1 6 0 3151.19 3157.79 42.20 o 2 6 0 165.46 135.19 4.56 o 3 6 0 650.24 572.70 16.12 o 4 6 0 381.02 410.86 17.56 o 5 6 0 354.23 370.88 9.84 o 6 6 0 2131.32 2164.05 61.12 o 7 6 0 924.38 908.68 33.69 o 8 6 0 566.99 555.33 26.75 o 9 6 0 467.92 402.95 26.28 o -8 7 0 835.03 847.27 48.57 o -7 7 0 17.93 12.49 7.30 o -6 7 0 1017.54 1029.42 67.79 o -5 7 0 31.03 30.66 6.17 o -4 7 0 935.32 1009.13 29.85 o -3 7 0 728.78 718.34 26.72 o -2 7 0 3209.55 3378.51 76.15 o -1 7 0 7.09 1.54 3.03 o 0 7 0 5476.80 5383.86 112.06 o 1 7 0 46.84 48.77 4.82 o 2 7 0 1869.93 1899.88 31.03 o 3 7 0 190.70 208.63 16.33 o 4 7 0 1562.52 1539.60 41.52 o 5 7 0 151.30 142.99 13.75 o 6 7 0 260.23 270.61 25.18 o 7 7 0 195.80 187.73 18.22 o 8 7 0 300.93 268.50 18.97 o -8 8 0 14.87 19.47 9.39 o -7 8 0 621.60 611.95 29.89 o -6 8 0 58.46 78.92 9.96 o -5 8 0 842.10 882.57 32.14 o -4 8 0 32.91 51.84 7.47 o -3 8 0 1089.07 1145.86 33.89 o -2 8 0 152.49 138.98 21.20 o -1 8 0 381.55 392.47 38.29 o 0 8 0 240.43 228.44 10.11 o 1 8 0 2333.39 2434.08 38.54 o 2 8 0 166.89 158.98 9.41 o 3 8 0 2815.02 2721.60 51.75 o 4 8 0 96.16 88.65 5.93 o 5 8 0 624.59 577.52 19.00 o 6 8 0 12.72 16.99 6.37 o 7 8 0 290.93 294.92 18.41 o 8 8 0 12.14 27.09 13.92 o -7 9 0 182.22 172.31 20.43 o -6 9 0 806.87 791.15 43.19 o -5 9 0 266.47 276.57 17.45 o -4 9 0 728.52 762.34 29.81 o -3 9 0 168.17 172.07 11.69 o -2 9 0 220.29 209.32 12.09 o -1 9 0 225.86 225.65 19.47 o 0 9 0 1508.63 1550.76 42.76 o 1 9 0 237.87 266.11 37.21 o 2 9 0 886.11 933.36 19.87 o 3 9 0 12.67 9.53 3.95 o 4 9 0 1024.59 1028.28 45.18 o 5 9 0 8.69 8.43 5.53 o 6 9 0 534.27 527.83 24.35 o 7 9 0 48.21 84.66 34.72 o -7 10 0 953.92 887.31 63.77 o -6 10 0 103.54 114.59 18.40 o -5 10 0 358.83 388.71 22.73 o -4 10 0 672.02 708.21 31.02 o -3 10 0 660.62 653.59 28.13 o -2 10 0 86.93 81.59 12.77 o -1 10 0 111.63 103.70 9.83 o 0 10 0 17.45 10.90 6.08 o 1 10 0 400.54 391.72 17.61 o 2 10 0 34.63 37.69 6.50 o 3 10 0 1111.25 1070.85 33.08 o 4 10 0 0.25 -0.77 3.60 o 5 10 0 1260.00 1310.38 47.71 o 6 10 0 152.95 139.98 47.13 o -6 11 0 559.97 527.07 32.62 o -5 11 0 54.54 53.30 11.83 o -4 11 0 1471.17 1539.40 61.31 o -3 11 0 831.56 832.63 36.46 o -2 11 0 196.60 211.57 15.63 o -1 11 0 611.81 611.07 27.54 o 0 11 0 339.01 344.92 18.33 o 1 11 0 62.39 50.79 7.91 o 2 11 0 405.70 401.09 20.78 o 3 11 0 28.33 41.39 7.53 o 4 11 0 641.08 654.61 29.39 o 5 11 0 65.89 103.03 20.57 o 6 11 0 523.84 466.50 46.68 o -4 12 0 91.09 82.84 13.46 o -3 12 0 962.43 1002.40 44.37 o -2 12 0 211.10 229.24 17.57 o -1 12 0 525.97 559.98 28.39 o 0 12 0 894.20 916.82 39.19 o 1 12 0 394.62 403.28 21.94 o 2 12 0 324.37 307.49 19.35 o 3 12 0 314.23 320.35 19.54 o 4 12 0 17.94 18.31 10.98 o -2 13 0 857.81 837.33 47.02 o -1 13 0 259.35 273.59 20.76 o 0 13 0 789.20 770.28 41.20 o 1 13 0 507.40 480.52 27.23 o 2 13 0 158.56 148.46 16.19 o 0 -13 1 212.19 246.45 20.73 o 1 -13 1 307.80 328.11 24.06 o -3 -12 1 21.07 27.43 9.46 o -2 -12 1 266.11 258.59 30.35 o -1 -12 1 71.18 87.64 11.70 o 0 -12 1 90.53 117.34 18.79 o 1 -12 1 105.05 117.05 13.50 o 2 -12 1 103.31 128.05 15.76 o 3 -12 1 461.49 495.91 32.65 o 4 -12 1 626.46 599.54 34.89 o -5 -11 1 966.15 1018.32 76.49 o -4 -11 1 2.14 -11.81 12.62 o -3 -11 1 494.83 477.96 43.51 o -2 -11 1 5.55 -0.20 9.51 o -1 -11 1 486.95 514.70 24.29 o 0 -11 1 19.04 12.39 6.55 o 1 -11 1 147.35 154.93 13.59 o 2 -11 1 135.89 130.81 13.00 o 3 -11 1 664.20 748.20 34.60 o 4 -11 1 546.66 546.75 37.53 o 5 -11 1 1024.24 1011.33 47.79 o -6 -10 1 292.19 240.94 37.10 o -5 -10 1 33.88 38.27 11.90 o -4 -10 1 873.63 788.62 56.13 o -3 -10 1 12.39 23.38 7.74 o -2 -10 1 1004.49 1050.37 35.05 o -1 -10 1 42.78 50.90 7.75 o 0 -10 1 404.16 426.60 19.05 o 1 -10 1 8.69 10.50 5.65 o 2 -10 1 323.77 326.24 18.23 o 3 -10 1 428.75 435.20 23.89 o 4 -10 1 1418.92 1381.86 51.21 o 5 -10 1 270.29 272.53 19.41 o 6 -10 1 867.07 864.65 42.34 o -7 -9 1 134.63 146.86 14.44 o -6 -9 1 46.79 59.03 9.40 o -5 -9 1 620.68 610.11 26.63 o -4 -9 1 0.51 0.32 5.68 o -3 -9 1 590.59 586.81 26.34 o -2 -9 1 0.57 -1.81 2.45 o -1 -9 1 727.26 776.40 24.77 o 0 -9 1 81.40 92.05 8.30 o 1 -9 1 676.61 719.92 25.28 o 2 -9 1 386.25 399.90 18.45 o 3 -9 1 1073.07 1114.33 38.00 o 4 -9 1 300.26 301.54 17.49 o 5 -9 1 835.46 870.80 36.61 o 6 -9 1 129.71 143.70 15.12 o 7 -9 1 1122.35 1120.16 49.74 o -7 -8 1 206.49 179.45 17.29 o -6 -8 1 194.88 154.38 12.71 o -5 -8 1 158.86 177.25 23.82 o -4 -8 1 618.21 600.49 20.63 o -3 -8 1 88.10 71.71 8.70 o -2 -8 1 1803.05 1847.10 43.52 o -1 -8 1 203.38 196.40 6.31 o 0 -8 1 1277.88 1313.82 45.70 o 1 -8 1 658.80 630.63 20.55 o 2 -8 1 233.64 240.07 12.04 o 3 -8 1 721.07 789.82 27.31 o 4 -8 1 458.39 487.00 21.35 o 5 -8 1 122.18 96.59 13.19 o 6 -8 1 300.15 310.66 18.28 o 7 -8 1 95.22 97.67 12.77 o 8 -8 1 355.69 358.43 26.99 o -8 -7 1 564.57 528.68 29.54 o -7 -7 1 595.61 552.80 26.68 o -6 -7 1 497.16 466.83 21.26 o -5 -7 1 84.93 98.88 11.65 o -4 -7 1 158.76 160.89 9.82 o -3 -7 1 1591.72 1528.22 29.09 o -2 -7 1 22.44 26.31 4.52 o -1 -7 1 2891.21 2917.03 78.52 o 0 -7 1 1023.66 993.08 33.76 o 1 -7 1 2559.37 2677.05 62.87 o 2 -7 1 807.79 833.35 23.69 o 3 -7 1 2299.75 2385.47 59.82 o 4 -7 1 1597.45 1645.13 45.60 o 5 -7 1 141.00 144.61 10.56 o 6 -7 1 243.46 236.85 15.34 o 7 -7 1 173.25 179.90 14.23 o 8 -7 1 7.80 8.91 7.31 o -8 -6 1 357.95 355.21 22.25 o -7 -6 1 593.60 538.66 24.70 o -6 -6 1 1586.56 1649.16 54.50 o -5 -6 1 656.65 685.40 48.19 o -4 -6 1 593.67 571.53 26.92 o -3 -6 1 711.15 685.89 17.14 o -2 -6 1 172.31 136.16 8.06 o -1 -6 1 504.79 539.79 18.25 o 0 -6 1 2430.11 2310.65 33.24 o 1 -6 1 79.03 77.10 13.04 o 2 -6 1 2680.84 2802.62 59.85 o 3 -6 1 1921.91 1978.74 46.52 o 4 -6 1 1150.31 1151.92 36.90 o 5 -6 1 1101.81 1148.77 33.59 o 6 -6 1 307.28 337.65 16.39 o 7 -6 1 315.29 323.71 26.73 o 8 -6 1 112.49 106.75 12.02 o 9 -6 1 3.60 -9.55 11.17 o -9 -5 1 293.89 280.71 21.44 o -8 -5 1 382.24 390.87 23.00 o -7 -5 1 695.32 749.84 30.84 o -6 -5 1 509.14 503.33 20.13 o -5 -5 1 197.23 197.83 10.17 o -4 -5 1 459.96 433.13 8.97 o -3 -5 1 16.76 31.87 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o 5 -2 1 274.73 274.25 10.38 o 6 -2 1 926.53 903.44 26.11 o 7 -2 1 1087.53 1105.34 24.70 o 8 -2 1 363.75 375.66 22.60 o 9 -2 1 990.41 980.93 57.98 o 10 -2 1 29.50 32.17 9.62 o -10 -1 1 651.47 713.05 61.30 o -9 -1 1 69.22 71.99 11.72 o -8 -1 1 613.52 641.85 39.63 o -7 -1 1 185.76 177.01 27.45 o -6 -1 1 170.77 184.73 9.81 o -5 -1 1 186.77 208.31 8.52 o -4 -1 1 2804.54 2911.59 53.27 o -3 -1 1 19.55 21.64 4.52 o -2 -1 1 5655.44 5530.18 74.29 o -1 -1 1 1843.00 1784.46 24.06 o 0 -1 1 8536.17 7116.97 62.97 o 1 -1 1 22.00 30.44 1.20 o 2 -1 1 66.40 82.22 3.99 o 3 -1 1 968.94 1099.39 13.72 o 4 -1 1 3157.61 3298.46 44.34 o 5 -1 1 189.61 188.43 5.48 o 6 -1 1 605.61 607.04 12.92 o 7 -1 1 94.93 97.81 5.41 o 8 -1 1 459.09 439.68 19.39 o 9 -1 1 206.45 214.23 15.70 o 10 -1 1 690.16 668.36 32.46 o -10 0 1 29.39 26.68 9.57 o -9 0 1 1358.56 1398.81 52.10 o -8 0 1 524.03 552.59 26.47 o -7 0 1 1343.46 1447.47 42.15 o -6 0 1 4.90 6.55 3.94 o -5 0 1 3440.72 3472.20 71.07 o -4 0 1 130.38 95.60 5.41 o -3 0 1 4791.97 4866.78 74.41 o -2 0 1 353.17 384.69 9.08 o -1 0 1 8565.85 7581.73 87.48 o 2 0 1 82.61 87.67 4.38 o 3 0 1 4501.14 4478.27 49.08 o 4 0 1 5474.46 5824.74 74.69 o 5 0 1 945.03 985.16 21.30 o 6 0 1 442.63 496.26 11.36 o 7 0 1 861.56 855.53 16.96 o 8 0 1 93.23 104.10 9.17 o 9 0 1 668.11 662.69 43.05 o 10 0 1 15.46 12.01 6.22 o -10 1 1 277.39 288.33 28.29 o -9 1 1 31.33 29.23 8.74 o -8 1 1 1179.37 1281.32 43.33 o -7 1 1 435.60 489.52 23.82 o -6 1 1 2292.64 2270.90 38.16 o -5 1 1 872.91 889.12 19.19 o -4 1 1 1135.64 1062.14 14.60 o -3 1 1 7.13 25.68 2.00 o -2 1 1 357.56 341.48 5.55 o -1 1 1 988.96 986.94 12.02 o 2 1 1 487.95 478.20 4.89 o 3 1 1 997.14 1022.53 11.23 o 4 1 1 6245.38 6160.47 73.56 o 5 1 1 462.18 428.10 7.56 o 6 1 1 1168.11 1240.97 35.15 o 7 1 1 95.70 98.18 4.67 o 8 1 1 773.18 737.09 30.00 o 9 1 1 15.39 74.36 30.01 o 10 1 1 266.23 277.98 20.20 o -10 2 1 21.65 28.49 14.20 o -9 2 1 530.93 589.03 26.03 o -8 2 1 474.16 472.00 19.78 o -7 2 1 886.60 955.44 28.25 o -6 2 1 407.30 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