data_2240243 _cell_angle_alpha 90.000 _cell_angle_beta 104.560 _cell_angle_gamma 90.000 _cell_length_a 9.6402 _cell_length_b 13.6386 _cell_length_c 14.0503 _exptl_crystal_F_000 820.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file wm5086Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 266.63 _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 34280.36 35120.37 3173.11 o 2 0 0 464.81 437.26 24.23 o 3 0 0 2161.98 2044.71 93.67 o 4 0 0 779.41 743.80 36.47 o 5 0 0 10.63 3.34 14.44 o 6 0 0 356.99 374.88 39.12 o 7 0 0 161.96 150.30 31.14 o 8 0 0 222.44 236.31 41.63 o 9 0 0 3373.95 3324.27 120.64 o 10 0 0 6859.24 6904.51 194.96 o 11 0 0 4495.30 4225.75 152.29 o 12 0 0 227.75 226.45 50.80 o 13 0 0 30.88 38.46 37.06 o 1 1 0 277.50 307.98 6.69 o 2 1 0 3.00 11.00 2.92 o 3 1 0 1464.89 1549.72 18.11 o 4 1 0 3251.82 3341.73 61.24 o 5 1 0 3808.40 3850.95 81.22 o 6 1 0 693.57 653.80 34.18 o 7 1 0 109.27 102.91 20.63 o 8 1 0 0.17 10.13 17.40 o 9 1 0 7.15 5.80 21.42 o 10 1 0 245.26 253.15 36.14 o 11 1 0 20.06 27.29 25.30 o 12 1 0 6.85 6.44 29.25 o 13 1 0 13.95 61.62 40.98 o 0 2 0 33821.16 38847.78 1456.45 o 1 2 0 29355.76 33739.19 680.44 o 2 2 0 6281.43 6790.98 74.82 o 3 2 0 590.26 588.08 13.22 o 4 2 0 331.83 303.77 10.09 o 5 2 0 734.79 795.90 28.75 o 6 2 0 403.42 392.21 27.14 o 7 2 0 2486.30 2468.38 64.47 o 8 2 0 19.04 33.50 18.99 o 9 2 0 2620.46 2597.88 74.56 o 10 2 0 2988.48 2924.38 83.44 o 11 2 0 3023.87 2992.94 89.13 o 12 2 0 593.30 627.94 60.39 o 13 2 0 28.39 62.72 40.90 o 1 3 0 4117.81 4582.98 45.81 o 2 3 0 520.41 543.89 12.37 o 3 3 0 64.26 68.18 12.02 o 4 3 0 7501.28 7325.69 81.85 o 5 3 0 18672.99 18567.79 187.11 o 6 3 0 7388.01 7194.56 84.35 o 7 3 0 883.11 908.95 39.91 o 8 3 0 73.22 62.11 23.03 o 9 3 0 736.22 733.36 43.91 o 10 3 0 204.85 190.95 31.78 o 11 3 0 138.68 160.25 31.75 o 12 3 0 2.11 -6.48 29.61 o 0 4 0 1055.79 1344.14 51.14 o 1 4 0 38.69 55.03 6.25 o 2 4 0 3772.30 4126.31 48.39 o 3 4 0 904.68 924.57 19.09 o 4 4 0 6137.25 6426.90 74.84 o 5 4 0 18.48 40.84 7.54 o 6 4 0 783.80 801.26 20.98 o 7 4 0 3699.54 3489.45 60.58 o 8 4 0 218.92 212.17 27.11 o 9 4 0 1007.30 953.82 48.53 o 10 4 0 578.63 562.56 51.00 o 11 4 0 774.70 728.09 52.02 o 12 4 0 49.16 42.19 30.01 o 1 5 0 1085.73 1057.24 14.52 o 2 5 0 1327.19 1379.79 22.95 o 3 5 0 778.35 723.75 19.61 o 4 5 0 20958.90 21542.88 213.53 o 5 5 0 15673.89 15531.71 163.07 o 6 5 0 14828.74 14674.93 158.03 o 7 5 0 1560.06 1569.26 45.02 o 8 5 0 683.71 672.18 39.22 o 9 5 0 1095.56 1016.99 48.16 o 10 5 0 162.74 196.25 31.02 o 11 5 0 15.22 54.56 27.49 o 12 5 0 204.12 183.24 36.91 o 0 6 0 1180.61 1120.47 41.07 o 1 6 0 7450.01 7760.98 68.65 o 2 6 0 4162.63 4547.37 54.84 o 3 6 0 215.73 185.28 11.12 o 4 6 0 482.40 540.69 23.77 o 5 6 0 49.57 77.62 10.78 o 6 6 0 4.53 18.02 9.94 o 7 6 0 349.25 349.17 22.54 o 8 6 0 386.52 361.00 32.58 o 9 6 0 613.26 625.17 42.39 o 10 6 0 190.47 166.25 30.89 o 11 6 0 123.67 120.27 32.32 o 12 6 0 2.99 9.53 27.90 o 1 7 0 6924.62 6898.26 80.91 o 2 7 0 3311.24 3273.76 43.74 o 3 7 0 1218.61 1361.43 26.67 o 4 7 0 6466.41 6324.13 78.00 o 5 7 0 9272.94 9168.73 107.49 o 6 7 0 4931.04 5008.69 70.60 o 7 7 0 1963.74 2014.04 47.93 o 8 7 0 149.12 126.84 25.24 o 9 7 0 1667.58 1621.67 60.89 o 10 7 0 503.56 460.39 42.26 o 11 7 0 131.31 125.37 31.22 o 12 7 0 400.69 440.94 46.74 o 0 8 0 7905.45 7639.31 160.89 o 1 8 0 8518.21 8294.18 144.05 o 2 8 0 5125.77 5044.57 61.63 o 3 8 0 1012.81 1073.43 24.03 o 4 8 0 46.44 69.51 17.37 o 5 8 0 148.10 182.87 14.59 o 6 8 0 976.77 1037.08 31.34 o 7 8 0 94.40 95.41 18.36 o 8 8 0 116.48 173.01 27.01 o 9 8 0 1139.55 1181.64 53.12 o 10 8 0 1879.28 1915.75 70.09 o 11 8 0 768.89 784.21 66.02 o 1 9 0 2726.32 2580.33 57.39 o 2 9 0 2843.18 2899.27 43.42 o 3 9 0 1669.65 1685.01 31.31 o 4 9 0 1676.83 1677.18 34.11 o 5 9 0 5492.40 5476.63 75.22 o 6 9 0 1223.75 1329.54 34.16 o 7 9 0 70.93 64.27 17.73 o 8 9 0 540.28 540.89 39.69 o 9 9 0 782.09 723.56 46.77 o 10 9 0 106.36 153.88 30.43 o 11 9 0 399.73 431.92 44.96 o 0 10 0 20644.58 19811.04 502.15 o 1 10 0 7114.60 6969.50 113.69 o 2 10 0 1385.70 1369.63 30.83 o 3 10 0 497.79 497.61 23.57 o 4 10 0 256.35 266.10 20.33 o 5 10 0 522.23 573.66 33.35 o 6 10 0 371.41 388.74 26.24 o 7 10 0 9.26 -5.06 13.77 o 8 10 0 103.85 129.76 26.01 o 9 10 0 1888.61 1899.90 91.06 o 10 10 0 2118.89 2262.66 99.37 o 11 10 0 1818.80 1846.49 90.83 o 1 11 0 386.87 380.90 28.91 o 2 11 0 1530.79 1435.04 47.00 o 3 11 0 1456.78 1384.44 46.69 o 4 11 0 283.07 225.40 25.55 o 5 11 0 1.01 -28.99 16.77 o 6 11 0 61.17 50.65 17.16 o 7 11 0 763.00 766.30 42.53 o 8 11 0 1439.22 1442.74 71.91 o 9 11 0 185.63 212.23 63.99 o 10 11 0 0.68 -49.70 83.11 o 0 12 0 3971.57 3656.57 174.91 o 1 12 0 4011.94 3897.74 83.64 o 2 12 0 10.05 5.67 19.83 o 3 12 0 781.50 744.39 40.93 o 4 12 0 461.77 474.99 35.54 o 5 12 0 828.07 827.56 42.86 o 6 12 0 44.16 27.32 34.58 o 7 12 0 253.39 292.30 40.48 o 8 12 0 0.07 -57.81 54.56 o 9 12 0 941.75 1075.98 108.20 o 10 12 0 1281.58 1386.11 114.94 o 1 13 0 706.13 655.10 38.72 o 2 13 0 209.85 199.37 26.45 o 3 13 0 828.88 801.79 41.18 o 4 13 0 1274.84 1207.72 49.67 o 5 13 0 1884.35 1929.45 83.82 o 6 13 0 2613.22 2576.20 76.91 o 7 13 0 711.16 822.08 58.94 o 8 13 0 250.92 201.86 108.28 o 9 13 0 19.00 -29.89 47.31 o 0 14 0 2463.93 2304.92 94.47 o 1 14 0 589.50 524.87 37.97 o 2 14 0 715.97 575.21 39.98 o 3 14 0 1463.22 1380.38 53.35 o 4 14 0 1418.36 1314.71 53.08 o 5 14 0 97.66 156.72 37.06 o 6 14 0 178.25 154.92 38.64 o 7 14 0 491.52 605.86 54.86 o 8 14 0 100.65 169.16 62.07 o 1 15 0 24.72 12.35 22.22 o 2 15 0 0.11 17.21 22.33 o 3 15 0 233.40 243.92 32.35 o 4 15 0 2791.55 2742.61 79.15 o 5 15 0 3966.81 3980.67 98.02 o 6 15 0 3192.34 3342.56 89.98 o 7 15 0 173.56 108.99 50.79 o 8 15 0 107.29 58.70 50.24 o 0 16 0 7.55 -23.74 62.07 o 1 16 0 10.18 22.46 24.40 o 2 16 0 688.03 675.18 46.80 o 3 16 0 793.84 703.19 47.09 o 4 16 0 484.73 477.89 42.96 o 5 16 0 240.41 294.15 37.43 o 6 16 0 281.27 326.79 38.39 o 7 16 0 384.82 411.09 51.36 o 1 17 0 548.00 574.15 45.58 o 2 17 0 139.28 117.02 30.92 o 3 17 0 73.20 83.66 28.40 o 4 17 0 798.66 884.58 55.33 o 5 17 0 1957.92 1923.16 72.28 o 6 17 0 416.17 467.38 45.62 o 0 18 0 707.14 654.30 68.27 o 1 18 0 298.92 264.47 40.79 o 2 18 0 337.83 374.18 41.38 o 3 18 0 313.59 373.33 41.00 o 4 18 0 288.04 348.21 41.73 o 1 19 0 302.14 343.11 40.65 o -13 1 1 560.70 591.30 52.56 o -12 1 1 2.93 46.84 29.59 o -11 1 1 845.77 849.35 51.74 o -10 1 1 5123.95 4907.61 110.56 o -9 1 1 8380.80 8161.90 147.09 o -8 1 1 8380.90 8343.76 143.31 o -7 1 1 231.37 207.54 23.02 o -6 1 1 586.27 671.05 30.66 o -5 1 1 505.22 469.07 23.54 o -4 1 1 906.65 1022.59 20.10 o -3 1 1 3708.65 3773.04 36.00 o -2 1 1 8.43 19.35 3.17 o -1 1 1 82.24 89.10 5.39 o 0 1 1 17678.77 19542.94 163.23 o 1 1 1 41506.45 42922.41 1198.18 o 2 1 1 12817.69 12745.65 127.99 o 3 1 1 3530.10 3565.85 36.79 o 4 1 1 479.10 488.01 10.58 o 5 1 1 1801.34 1697.98 45.36 o 6 1 1 1075.98 1118.03 40.42 o 7 1 1 81.18 72.73 19.84 o 8 1 1 995.79 956.96 44.78 o 9 1 1 89.65 66.33 24.00 o 10 1 1 1342.47 1352.66 60.11 o 11 1 1 3411.43 3234.32 94.00 o 12 1 1 2597.95 2613.59 87.03 o -13 2 1 798.27 825.39 61.22 o -12 2 1 27.55 58.35 29.69 o -11 2 1 250.13 218.20 32.63 o -10 2 1 371.38 396.89 38.38 o -9 2 1 479.29 443.12 36.70 o -8 2 1 131.96 94.99 29.60 o -7 2 1 11.54 14.56 15.13 o -6 2 1 1076.97 1019.66 25.32 o -5 2 1 855.67 682.10 30.73 o -4 2 1 8388.83 8393.52 95.69 o -3 2 1 2134.32 2142.67 29.42 o -2 2 1 1260.82 1320.55 20.92 o -1 2 1 10175.10 10915.34 104.71 o 0 2 1 331.55 379.22 7.95 o 1 2 1 2594.07 2668.38 30.96 o 2 2 1 1383.16 1444.49 22.55 o 3 2 1 278.34 319.07 18.74 o 4 2 1 22.51 27.71 6.79 o 5 2 1 6831.67 6969.82 80.34 o 6 2 1 6949.88 6599.56 89.99 o 7 2 1 9428.52 9125.11 161.32 o 8 2 1 1571.86 1447.79 53.65 o 9 2 1 140.85 144.54 26.44 o 10 2 1 144.90 146.69 30.53 o 11 2 1 50.12 36.88 26.84 o 12 2 1 7.90 -21.67 26.99 o -13 3 1 261.90 233.41 47.06 o -12 3 1 99.87 117.48 31.39 o -11 3 1 285.85 303.61 36.70 o -10 3 1 2913.59 2718.46 79.56 o -9 3 1 1598.40 1640.36 67.27 o -8 3 1 3547.38 3371.49 80.86 o -7 3 1 11.99 29.59 10.51 o -6 3 1 1527.79 1493.71 26.86 o -5 3 1 405.97 405.92 35.10 o -4 3 1 4.80 10.25 10.41 o -3 3 1 2468.41 2516.60 36.54 o -2 3 1 4443.72 4569.58 51.07 o -1 3 1 19.00 34.18 5.06 o 0 3 1 10311.31 11068.39 113.36 o 1 3 1 18132.61 19208.47 166.89 o 2 3 1 14814.82 15569.50 184.31 o 3 3 1 3178.41 3284.65 42.46 o 4 3 1 419.45 415.05 19.96 o 5 3 1 1615.23 1585.56 28.66 o 6 3 1 413.60 401.00 21.23 o 7 3 1 80.62 85.09 19.86 o 8 3 1 684.23 739.79 40.77 o 9 3 1 210.72 223.77 30.46 o 10 3 1 230.23 222.94 33.70 o 11 3 1 1739.81 1663.20 67.73 o 12 3 1 1086.25 1063.33 61.29 o -12 4 1 119.87 127.97 32.56 o -11 4 1 65.03 29.87 37.03 o -10 4 1 130.95 117.57 28.76 o -9 4 1 192.94 205.47 28.01 o -8 4 1 1195.12 1085.06 46.06 o -7 4 1 437.74 451.61 22.81 o -6 4 1 1156.14 1145.72 25.03 o -5 4 1 10195.44 9770.15 108.52 o -4 4 1 30087.62 31109.70 297.63 o -3 4 1 18661.53 19139.94 186.89 o -2 4 1 1342.80 1283.92 21.30 o -1 4 1 4301.14 4585.12 43.27 o 0 4 1 12789.87 13510.94 126.05 o 1 4 1 2092.04 2228.93 31.87 o 2 4 1 95.88 82.98 6.67 o 3 4 1 12.64 10.59 5.12 o 4 4 1 619.88 653.42 17.89 o 5 4 1 12142.34 11880.70 128.98 o 6 4 1 16886.91 16601.95 174.94 o 7 4 1 10750.96 10645.32 139.09 o 8 4 1 3768.83 3572.36 85.48 o 9 4 1 36.54 48.29 25.26 o 10 4 1 778.45 736.43 48.06 o 11 4 1 73.45 142.37 30.55 o 12 4 1 21.11 21.44 30.78 o -12 5 1 258.47 259.63 39.60 o -11 5 1 65.97 58.86 26.55 o -10 5 1 25.25 27.65 23.12 o -9 5 1 222.91 215.37 30.60 o -8 5 1 0.26 0.55 17.52 o -7 5 1 545.06 495.02 29.51 o -6 5 1 241.31 237.94 14.14 o -5 5 1 698.78 735.57 30.82 o -4 5 1 295.40 325.17 18.10 o -3 5 1 578.90 600.60 16.64 o -2 5 1 214.49 237.32 18.84 o -1 5 1 1335.66 1424.14 18.61 o 0 5 1 2635.80 2788.12 37.52 o 1 5 1 7715.85 8196.79 85.61 o 2 5 1 145.97 165.97 9.10 o 3 5 1 0.52 14.38 7.58 o 4 5 1 804.34 796.90 21.17 o 5 5 1 1148.03 1112.50 26.11 o 6 5 1 363.74 412.66 22.72 o 7 5 1 61.42 58.72 14.27 o 8 5 1 572.46 546.02 38.20 o 9 5 1 216.45 185.14 29.87 o 10 5 1 0.14 16.60 22.83 o 11 5 1 69.89 71.94 28.71 o 12 5 1 14.09 -22.22 27.20 o -12 6 1 65.11 16.78 28.99 o -11 6 1 142.71 106.64 30.82 o -10 6 1 25.43 38.06 32.51 o -9 6 1 229.72 230.65 30.18 o -8 6 1 1549.66 1565.33 55.17 o -7 6 1 1344.80 1396.77 32.21 o -6 6 1 1103.28 1124.61 28.14 o -5 6 1 12452.47 12677.06 137.82 o -4 6 1 27051.56 27186.30 422.49 o -3 6 1 17697.11 17863.30 178.99 o -2 6 1 1578.27 1619.47 33.08 o -1 6 1 1261.75 1332.49 23.29 o 0 6 1 1001.97 908.41 26.49 o 1 6 1 2665.06 2952.49 35.77 o 2 6 1 298.59 269.09 17.01 o 3 6 1 1636.91 1612.68 29.20 o 4 6 1 698.97 686.90 22.75 o 5 6 1 8026.96 7888.46 94.87 o 6 6 1 12431.68 12323.76 138.82 o 7 6 1 9139.72 9171.47 126.27 o 8 6 1 1363.43 1367.56 53.36 o 9 6 1 21.92 -6.36 21.03 o 10 6 1 1030.73 955.61 53.02 o 11 6 1 433.43 465.85 46.31 o 12 6 1 34.86 82.57 31.73 o -12 7 1 119.82 136.17 34.89 o -11 7 1 621.79 632.52 48.65 o -10 7 1 980.03 939.33 52.02 o -9 7 1 945.09 910.20 48.64 o -8 7 1 1057.49 1019.94 45.48 o -7 7 1 641.34 665.34 34.86 o -6 7 1 646.15 661.29 23.65 o -5 7 1 4.95 19.92 15.29 o -4 7 1 250.47 286.91 25.00 o -3 7 1 20.64 43.02 12.57 o -2 7 1 64.43 88.31 16.06 o -1 7 1 1603.50 1645.47 30.40 o 0 7 1 2006.25 1944.53 43.36 o 1 7 1 1898.63 1755.75 37.86 o 2 7 1 4527.46 4502.59 56.37 o 3 7 1 1769.53 1659.92 30.62 o 4 7 1 1219.14 1225.87 28.07 o 5 7 1 94.47 122.05 12.89 o 6 7 1 63.60 81.24 14.57 o 7 7 1 24.53 25.61 15.83 o 8 7 1 645.34 643.11 40.72 o 9 7 1 571.69 536.76 42.34 o 10 7 1 429.50 499.26 43.51 o 11 7 1 649.08 660.35 50.15 o 12 7 1 258.59 318.09 45.53 o -12 8 1 62.40 29.62 28.38 o -11 8 1 314.82 328.18 40.15 o -10 8 1 366.84 366.98 38.43 o -9 8 1 611.57 602.05 42.71 o -8 8 1 714.59 759.91 43.75 o -7 8 1 449.66 478.85 28.45 o -6 8 1 137.22 196.56 16.05 o -5 8 1 2858.79 2963.32 49.06 o -4 8 1 12184.44 12010.33 131.96 o -3 8 1 3410.92 3349.66 55.21 o -2 8 1 216.14 273.31 20.47 o -1 8 1 594.34 597.52 26.06 o 0 8 1 19.20 44.44 12.63 o 1 8 1 215.32 275.84 23.19 o 2 8 1 1475.32 1441.74 26.41 o 3 8 1 2413.33 2370.89 38.90 o 4 8 1 997.01 1000.12 26.13 o 5 8 1 3638.32 3721.16 57.41 o 6 8 1 4055.17 4125.94 63.76 o 7 8 1 2698.91 2723.23 58.73 o 8 8 1 167.36 140.49 25.94 o 9 8 1 194.42 206.90 30.85 o 10 8 1 990.78 984.47 54.35 o 11 8 1 467.74 471.30 45.91 o -11 9 1 245.86 383.98 40.92 o -10 9 1 2253.02 2204.94 73.91 o -9 9 1 4963.33 5002.30 110.13 o -8 9 1 2051.17 2156.53 66.67 o -7 9 1 705.14 726.83 32.74 o -6 9 1 104.07 107.85 17.01 o -5 9 1 0.66 -4.32 12.12 o -4 9 1 88.41 131.87 16.29 o -3 9 1 8.41 6.83 10.37 o -2 9 1 123.08 132.13 11.85 o -1 9 1 1760.68 1726.55 45.49 o 0 9 1 11467.52 11176.23 158.28 o 1 9 1 20143.23 20041.47 318.99 o 2 9 1 9585.28 9226.52 102.71 o 3 9 1 1407.16 1388.21 28.90 o 4 9 1 90.25 99.91 14.91 o 5 9 1 644.36 729.07 54.81 o 6 9 1 688.53 725.99 27.57 o 7 9 1 66.16 54.15 18.35 o 8 9 1 32.40 -2.26 20.24 o 9 9 1 104.59 78.18 39.83 o 10 9 1 1290.51 1269.51 63.04 o 11 9 1 1406.74 1424.75 93.07 o -11 10 1 532.99 520.57 57.30 o -10 10 1 81.11 61.80 35.17 o -9 10 1 40.95 13.38 22.72 o -8 10 1 294.27 325.48 33.13 o -7 10 1 195.23 219.44 20.53 o -6 10 1 109.78 87.62 18.21 o -5 10 1 63.00 50.75 15.94 o -4 10 1 770.25 865.92 44.83 o -3 10 1 228.34 243.53 21.22 o -2 10 1 353.23 319.63 15.95 o -1 10 1 1200.95 1104.69 39.78 o 0 10 1 498.55 485.70 29.47 o 1 10 1 216.50 201.04 22.26 o 2 10 1 885.12 941.30 27.08 o 3 10 1 2903.36 2833.71 53.25 o 4 10 1 1568.48 1560.58 40.92 o 5 10 1 35.37 35.29 15.45 o 6 10 1 70.98 73.78 20.00 o 7 10 1 25.12 34.26 18.34 o 8 10 1 58.79 67.61 24.37 o 9 10 1 266.48 274.62 43.14 o 10 10 1 581.32 580.77 58.86 o 11 10 1 115.88 135.83 44.03 o -10 11 1 1520.06 1509.12 113.47 o -9 11 1 3389.91 3592.71 116.76 o -8 11 1 2699.05 2876.70 98.14 o -7 11 1 133.39 143.06 22.69 o 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