data_2019826 _cell_angle_alpha 72.942 _cell_angle_beta 82.968 _cell_angle_gamma 87.936 _cell_length_a 7.9947 _cell_length_b 13.9384 _cell_length_c 19.9227 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.8439 _cod_data_source_file wm5104Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FS-Cu-3D in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 361.13 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 0 467.69 461.10 18.84 o 2 0 0 2473.75 2597.12 108.34 o 3 0 0 12306.52 13020.62 236.88 o 4 0 0 303.00 291.66 35.33 o 5 0 0 5251.73 5545.21 350.64 o 6 0 0 1237.41 1264.98 79.31 o 7 0 0 7.57 38.77 27.26 o 8 0 0 197.24 214.86 40.43 o 9 0 0 2738.08 2714.70 143.37 o -9 1 0 687.82 661.35 41.62 o -8 1 0 23.93 0.00 19.19 o -7 1 0 77.61 96.20 30.45 o -6 1 0 797.49 681.96 42.13 o -5 1 0 321.97 300.10 71.99 o -4 1 0 1679.25 1996.89 163.00 o -3 1 0 30308.94 34322.75 486.83 o -2 1 0 2861.37 2938.07 174.90 o -1 1 0 23201.03 24219.29 442.64 o 0 1 0 69.33 83.20 7.83 o 1 1 0 243.96 398.31 19.24 o 2 1 0 141.42 200.17 19.53 o 3 1 0 898.26 1124.08 56.80 o 4 1 0 1046.55 1048.58 64.93 o 5 1 0 3460.38 3076.52 173.29 o 6 1 0 1677.79 1539.05 133.53 o 7 1 0 1437.11 1574.20 76.27 o 8 1 0 15.62 14.62 19.61 o 9 1 0 109.23 120.83 18.93 o -9 2 0 90.37 88.08 29.09 o -8 2 0 18.41 13.85 23.10 o -7 2 0 138.39 153.08 26.21 o -6 2 0 832.80 754.20 36.80 o -5 2 0 2097.56 2191.69 94.48 o -4 2 0 1549.37 1765.95 158.98 o -3 2 0 3176.12 3300.22 180.48 o -2 2 0 5856.95 5360.01 781.52 o -1 2 0 21279.82 22845.93 440.30 o 0 2 0 5081.43 5309.35 241.64 o 1 2 0 12798.01 13837.22 328.14 o 2 2 0 21329.70 23867.65 450.54 o 3 2 0 6990.31 7745.70 224.66 o 4 2 0 15145.87 15664.38 398.81 o 5 2 0 1412.65 1231.33 107.34 o 6 2 0 166.49 159.27 23.84 o 7 2 0 215.43 201.49 29.66 o 8 2 0 992.90 1081.70 69.11 o 9 2 0 490.22 516.42 64.72 o -9 3 0 382.29 341.51 42.19 o -8 3 0 12.20 34.31 27.59 o -7 3 0 180.09 198.40 23.45 o -6 3 0 1044.49 1011.34 44.09 o -5 3 0 765.87 731.49 40.48 o -4 3 0 135.31 147.22 38.44 o -3 3 0 4701.59 5471.35 243.70 o -2 3 0 7668.78 4662.14 2513.62 o -1 3 0 15619.54 17013.39 370.27 o 0 3 0 1.89 20.97 7.19 o 1 3 0 1414.06 1657.08 64.63 o 2 3 0 1391.75 1380.95 242.62 o 3 3 0 1728.86 1735.78 99.53 o 4 3 0 444.72 474.90 62.21 o 5 3 0 412.38 392.55 28.65 o 6 3 0 726.98 690.78 39.22 o 7 3 0 615.98 668.08 39.92 o 8 3 0 39.62 60.49 15.02 o 9 3 0 729.83 623.91 46.06 o -9 4 0 600.24 609.25 53.86 o -8 4 0 12.66 2.28 20.32 o -7 4 0 711.08 745.11 41.01 o -6 4 0 229.63 239.59 28.52 o -5 4 0 299.24 346.58 28.31 o -4 4 0 186.95 271.77 61.14 o -3 4 0 7139.10 7564.93 304.28 o -2 4 0 5311.37 5998.34 229.74 o -1 4 0 2688.53 2661.11 125.41 o 0 4 0 25431.76 26290.25 999.79 o 1 4 0 6504.07 6809.44 144.63 o 2 4 0 6702.21 6825.56 148.54 o 3 4 0 2293.85 2171.92 119.87 o 4 4 0 535.70 459.01 63.94 o 5 4 0 91.72 88.77 18.01 o 6 4 0 19.18 39.76 11.29 o 7 4 0 2133.05 2386.64 65.16 o 8 4 0 2352.74 2471.87 75.64 o 9 4 0 338.00 312.51 36.13 o -8 5 0 151.90 118.21 20.25 o -7 5 0 817.78 864.94 44.67 o -6 5 0 682.44 696.68 48.01 o -5 5 0 1325.52 1429.69 73.40 o -4 5 0 828.94 899.06 118.95 o -3 5 0 2342.16 2279.42 169.89 o -2 5 0 1332.66 1657.69 122.99 o -1 5 0 666.78 696.03 69.59 o 0 5 0 430.85 462.16 35.12 o 1 5 0 772.91 706.18 36.83 o 2 5 0 2597.04 2763.79 94.61 o 3 5 0 24.56 36.04 17.52 o 4 5 0 2452.76 2275.69 147.67 o 5 5 0 149.00 129.17 15.67 o 6 5 0 47.76 61.77 12.04 o 7 5 0 424.10 466.04 28.31 o 8 5 0 889.58 826.70 46.01 o -8 6 0 4416.99 3946.37 107.90 o -7 6 0 37.30 37.08 14.31 o -6 6 0 160.20 207.09 32.23 o -5 6 0 6068.14 5647.82 153.88 o -4 6 0 2735.98 2319.54 117.57 o -3 6 0 929.89 815.87 104.78 o -2 6 0 4030.97 4418.63 220.47 o -1 6 0 8661.54 8480.15 285.71 o 0 6 0 175.10 191.20 45.75 o 1 6 0 30169.32 29957.55 743.65 o 2 6 0 635.89 581.10 47.05 o 3 6 0 45.87 64.07 24.23 o 4 6 0 7969.95 7277.06 133.21 o 5 6 0 2118.51 1934.80 58.89 o 6 6 0 438.12 466.28 24.95 o 7 6 0 164.40 140.49 17.29 o 8 6 0 1.76 3.30 7.73 o -8 7 0 90.88 50.30 16.00 o -7 7 0 756.84 820.08 43.47 o -6 7 0 261.33 284.32 33.41 o -5 7 0 5.25 16.31 9.32 o -4 7 0 1655.29 1466.92 140.68 o -3 7 0 933.26 758.32 51.88 o -2 7 0 16603.47 15985.54 491.25 o -1 7 0 6826.83 6930.74 348.08 o 0 7 0 1239.25 1299.74 111.86 o 1 7 0 2647.26 2587.92 86.95 o 2 7 0 1208.83 1168.47 72.16 o 3 7 0 355.51 333.76 26.07 o 4 7 0 20.76 25.15 12.15 o 5 7 0 314.31 341.89 24.38 o 6 7 0 1383.21 1401.46 49.48 o 7 7 0 188.43 219.22 22.31 o 8 7 0 57.17 51.52 13.19 o -8 8 0 150.85 138.64 24.37 o -7 8 0 57.52 57.56 19.02 o -6 8 0 2781.60 2973.60 106.18 o -5 8 0 22.70 48.35 14.09 o -4 8 0 1869.22 1628.40 81.79 o -3 8 0 1286.67 1280.67 124.03 o -2 8 0 623.52 533.55 57.59 o -1 8 0 46.39 76.69 32.93 o 0 8 0 8471.10 8843.62 330.11 o 1 8 0 1582.93 1511.86 90.99 o 2 8 0 27.67 25.25 10.83 o 3 8 0 1518.60 1279.61 49.47 o 4 8 0 1993.04 2023.23 65.88 o 5 8 0 3670.79 3723.24 96.79 o 6 8 0 6062.65 6294.40 110.79 o 7 8 0 230.42 258.53 24.34 o 8 8 0 265.56 185.58 26.42 o -7 9 0 881.43 935.62 40.88 o -6 9 0 845.23 896.13 56.23 o -5 9 0 592.65 619.58 37.91 o -4 9 0 884.02 845.45 43.28 o -3 9 0 1615.91 1487.71 64.24 o -2 9 0 455.63 460.72 39.92 o -1 9 0 3018.56 2293.88 160.17 o 0 9 0 3602.34 3219.07 149.82 o 1 9 0 1249.54 1061.30 37.90 o 2 9 0 476.81 405.88 37.71 o 3 9 0 2737.89 2415.80 113.12 o 4 9 0 720.05 751.82 35.18 o 5 9 0 259.77 229.47 17.50 o 6 9 0 2130.15 2201.96 92.11 o 7 9 0 82.19 83.00 27.55 o -7 10 0 57.29 51.80 10.60 o -6 10 0 445.63 469.28 30.54 o -5 10 0 401.16 453.23 27.14 o -4 10 0 238.97 250.99 25.09 o -3 10 0 750.48 708.14 46.00 o -2 10 0 180.68 156.24 21.05 o -1 10 0 203.82 177.38 18.12 o 0 10 0 1106.45 1130.25 56.98 o 1 10 0 1545.04 1342.27 48.01 o 2 10 0 46.62 45.27 10.07 o 3 10 0 301.24 270.90 24.36 o 4 10 0 139.18 133.05 25.81 o 5 10 0 395.36 417.61 36.09 o 6 10 0 408.47 461.48 34.93 o 7 10 0 323.50 281.95 23.75 o -6 11 0 258.03 281.26 28.89 o -5 11 0 53.21 44.14 12.12 o -4 11 0 198.12 197.71 22.83 o -3 11 0 76.24 90.27 19.92 o -2 11 0 485.66 414.11 47.65 o -1 11 0 228.32 264.45 29.90 o 0 11 0 1831.64 1843.40 77.40 o 1 11 0 464.59 439.91 22.97 o 2 11 0 208.67 174.57 14.82 o 3 11 0 143.46 127.47 14.57 o 4 11 0 706.64 748.92 33.66 o 5 11 0 4584.53 4783.28 120.93 o 6 11 0 858.29 795.26 59.69 o -6 12 0 849.49 646.90 56.21 o -5 12 0 11.60 18.21 10.55 o -4 12 0 273.04 357.93 31.68 o -3 12 0 149.11 189.65 25.46 o -2 12 0 338.71 372.94 37.19 o -1 12 0 494.41 535.77 34.37 o 0 12 0 940.48 1050.40 47.74 o 1 12 0 92.75 111.33 16.91 o 2 12 0 348.03 419.42 25.60 o 3 12 0 229.67 232.79 17.04 o 4 12 0 2020.39 2015.53 58.00 o 5 12 0 229.61 228.08 16.63 o 6 12 0 1164.05 1121.55 64.13 o -5 13 0 318.18 289.80 31.13 o -4 13 0 314.11 315.24 26.92 o -3 13 0 625.76 662.57 35.16 o -2 13 0 687.40 756.96 46.97 o -1 13 0 2452.38 2704.76 75.36 o 0 13 0 656.06 707.72 38.23 o 1 13 0 215.60 252.88 56.09 o 2 13 0 49.52 67.56 10.21 o 3 13 0 2738.49 2779.89 76.47 o 4 13 0 2071.46 1820.84 64.33 o 5 13 0 6.78 13.53 12.55 o -4 14 0 603.20 529.36 43.74 o -3 14 0 1346.27 1316.15 54.63 o -2 14 0 56.90 92.45 18.40 o -1 14 0 698.42 738.04 35.93 o 0 14 0 165.32 150.07 17.47 o 1 14 0 3348.83 3402.91 141.15 o 2 14 0 24.57 30.64 16.44 o 3 14 0 464.91 450.27 31.26 o 4 14 0 893.78 804.63 51.45 o -2 15 0 3070.21 2958.38 247.14 o -1 15 0 240.25 199.40 19.54 o 0 15 0 34.95 52.85 13.86 o 1 15 0 101.98 130.60 18.56 o 2 15 0 2831.46 2456.01 79.39 o -1 -15 1 570.89 510.56 31.12 o 0 -15 1 73.97 74.51 13.71 o 1 -15 1 646.44 577.55 121.59 o 2 -15 1 892.06 955.77 59.45 o -4 -14 1 196.60 178.33 24.21 o -3 -14 1 928.06 959.79 44.25 o -2 -14 1 135.40 143.79 18.54 o -1 -14 1 51.21 68.37 34.95 o 0 -14 1 634.91 711.25 43.01 o 1 -14 1 293.74 318.31 23.63 o 2 -14 1 1396.42 1448.67 59.85 o 3 -14 1 82.43 112.74 18.47 o 4 -14 1 925.94 901.58 55.31 o -5 -13 1 1330.07 1311.63 67.79 o -4 -13 1 73.26 83.39 15.43 o -3 -13 1 40.35 54.17 12.22 o -2 -13 1 58.33 67.02 10.94 o -1 -13 1 2728.11 2899.69 96.16 o 0 -13 1 2992.22 3091.82 116.94 o 1 -13 1 73.05 94.02 17.52 o 2 -13 1 101.45 108.06 20.11 o 3 -13 1 997.70 934.59 40.72 o 4 -13 1 100.69 90.08 17.91 o -5 -12 1 1054.46 1027.03 57.68 o -4 -12 1 2675.15 2673.67 97.24 o -3 -12 1 789.98 843.58 35.34 o -2 -12 1 1603.66 1626.94 49.68 o -1 -12 1 1064.37 1039.47 35.89 o 0 -12 1 428.17 409.39 29.60 o 1 -12 1 3225.49 3384.39 87.95 o 2 -12 1 2626.00 2595.53 91.96 o 3 -12 1 24.16 42.67 14.56 o 4 -12 1 722.55 805.05 38.98 o 5 -12 1 1317.02 1427.10 49.12 o -6 -11 1 222.46 205.93 25.77 o -5 -11 1 756.70 765.83 46.14 o -4 -11 1 109.66 112.95 15.90 o -3 -11 1 706.75 759.33 30.87 o -2 -11 1 949.28 987.23 34.92 o -1 -11 1 2967.85 2714.60 58.71 o 0 -11 1 32.13 63.02 13.52 o 1 -11 1 4433.03 4363.20 124.08 o 2 -11 1 804.21 789.66 47.73 o 3 -11 1 61.07 51.54 18.20 o 4 -11 1 2904.47 3213.38 80.93 o 5 -11 1 8.51 23.06 8.79 o 6 -11 1 236.86 217.96 19.16 o -6 -10 1 110.84 80.13 25.71 o -5 -10 1 1198.13 1346.51 63.07 o -4 -10 1 1764.10 1698.54 75.33 o -3 -10 1 663.21 586.14 33.36 o -2 -10 1 785.99 807.62 31.03 o -1 -10 1 3.45 10.37 5.53 o 0 -10 1 6062.28 5177.44 273.36 o 1 -10 1 4997.00 4393.62 121.91 o 2 -10 1 374.22 353.31 32.40 o 3 -10 1 2.70 15.70 10.28 o 4 -10 1 8231.48 8203.16 128.38 o 5 -10 1 261.43 287.88 22.56 o 6 -10 1 2643.41 3029.40 79.08 o 7 -10 1 21.74 24.13 10.33 o -7 -9 1 194.81 230.82 35.09 o -6 -9 1 1958.11 2036.64 81.13 o -5 -9 1 227.11 243.88 20.53 o -4 -9 1 423.66 406.40 26.02 o -3 -9 1 1049.71 996.93 48.75 o -2 -9 1 2832.17 2644.75 73.99 o -1 -9 1 80.56 85.62 10.57 o 0 -9 1 1097.45 978.57 42.84 o 1 -9 1 7582.98 6523.56 171.72 o 2 -9 1 14.89 16.40 10.84 o 3 -9 1 5304.73 4823.71 100.89 o 4 -9 1 805.85 765.00 35.27 o 5 -9 1 1442.56 1509.09 61.91 o 6 -9 1 1307.41 1550.47 58.21 o 7 -9 1 364.90 376.43 26.31 o -7 -8 1 840.17 830.57 51.89 o -6 -8 1 244.24 275.86 22.76 o -5 -8 1 273.98 291.90 22.69 o -4 -8 1 99.05 110.86 14.12 o -3 -8 1 65.75 61.18 10.03 o -2 -8 1 76.08 59.40 9.72 o -1 -8 1 1116.20 949.21 73.22 o 0 -8 1 618.40 663.91 61.84 o 1 -8 1 4824.59 5059.54 244.27 o 2 -8 1 1968.57 1575.46 171.20 o 3 -8 1 356.49 296.86 59.20 o 4 -8 1 1015.13 1001.49 46.11 o 5 -8 1 381.30 360.56 28.63 o 6 -8 1 114.02 143.02 27.56 o 7 -8 1 82.10 73.43 19.33 o 8 -8 1 771.40 786.59 53.18 o -8 -7 1 390.93 393.61 30.89 o -7 -7 1 186.16 243.74 24.07 o -6 -7 1 223.98 224.58 20.51 o -5 -7 1 70.82 81.59 13.79 o -4 -7 1 15.64 11.80 10.34 o -3 -7 1 1185.44 1067.53 40.52 o -2 -7 1 4891.41 4408.09 222.95 o -1 -7 1 719.34 688.82 46.55 o 0 -7 1 233.07 231.03 48.47 o 1 -7 1 1378.30 1436.92 118.16 o 2 -7 1 2998.09 2736.72 182.40 o 3 -7 1 1268.56 1195.21 64.27 o 4 -7 1 394.47 359.87 75.67 o 5 -7 1 2658.84 2509.56 103.23 o 6 -7 1 118.33 113.54 22.37 o 7 -7 1 3339.89 3688.06 115.19 o 8 -7 1 789.16 689.45 55.05 o -8 -6 1 1800.99 2014.68 116.80 o -7 -6 1 1607.09 1785.95 54.49 o -6 -6 1 4203.18 4210.37 86.98 o -5 -6 1 274.66 277.52 21.68 o -4 -6 1 1587.53 1439.99 48.19 o -3 -6 1 11533.53 10142.25 324.30 o -2 -6 1 3333.59 3225.76 161.82 o -1 -6 1 1954.39 1943.02 59.34 o 0 -6 1 337.31 305.41 31.76 o 1 -6 1 1381.89 1359.75 74.84 o 2 -6 1 2063.01 2223.62 151.61 o 3 -6 1 61.48 129.35 48.45 o 4 -6 1 1969.64 1883.68 82.74 o 5 -6 1 375.78 350.25 31.05 o 6 -6 1 1367.12 1435.08 72.38 o 7 -6 1 386.80 435.43 32.96 o 8 -6 1 141.84 107.23 23.60 o -8 -5 1 32.47 24.97 14.86 o -7 -5 1 1724.20 1778.42 49.34 o -6 -5 1 4164.50 3942.03 73.64 o -5 -5 1 656.40 622.35 30.13 o -4 -5 1 18272.57 16727.41 465.46 o -3 -5 1 87.97 148.51 35.39 o -2 -5 1 69.21 85.37 18.03 o -1 -5 1 127.06 168.53 18.62 o 0 -5 1 1583.69 1482.93 50.31 o 1 -5 1 340.04 448.10 54.51 o 2 -5 1 3167.93 3306.87 171.28 o 3 -5 1 312.24 300.37 67.40 o 4 -5 1 246.26 309.12 70.96 o 5 -5 1 7766.86 7741.83 223.01 o 6 -5 1 12.54 25.61 12.68 o 7 -5 1 177.75 228.17 26.94 o 8 -5 1 816.16 808.40 48.17 o -9 -4 1 80.94 66.98 17.67 o -8 -4 1 129.22 165.40 19.46 o -7 -4 1 288.88 315.69 27.13 o -6 -4 1 371.74 367.61 25.43 o -5 -4 1 104.51 115.72 12.98 o -4 -4 1 36035.02 36751.71 777.68 o -3 -4 1 468.08 451.85 55.11 o -2 -4 1 8501.57 8825.83 175.22 o -1 -4 1 29.33 26.42 6.18 o 0 -4 1 8.92 36.67 9.22 o 1 -4 1 28885.67 31522.46 613.92 o 2 -4 1 25.37 42.29 27.18 o 3 -4 1 75.48 75.19 33.61 o 4 -4 1 408.01 459.51 81.27 o 5 -4 1 4941.36 4958.73 168.90 o 6 -4 1 390.84 373.21 28.25 o 7 -4 1 3.45 2.61 12.87 o 8 -4 1 151.85 146.63 23.41 o 9 -4 1 1102.37 1065.72 70.82 o -9 -3 1 33.67 21.29 15.38 o -8 -3 1 24.93 39.17 12.85 o -7 -3 1 2963.26 3088.47 84.87 o -6 -3 1 113.42 144.85 19.64 o -5 -3 1 17457.70 15796.12 355.20 o -4 -3 1 321.98 442.74 59.81 o -3 -3 1 55.60 75.20 23.41 o -2 -3 1 22496.76 20270.43 2418.65 o -1 -3 1 2521.72 2530.18 115.20 o 0 -3 1 1054.80 1149.61 33.72 o 1 -3 1 495.00 683.53 53.95 o 2 -3 1 792.36 763.74 67.30 o 3 -3 1 1648.73 2080.43 144.50 o 4 -3 1 16461.73 17924.31 551.23 o 5 -3 1 980.41 1038.33 60.03 o 6 -3 1 129.47 117.84 16.91 o 7 -3 1 5247.34 5612.43 117.18 o 8 -3 1 1748.87 1849.68 111.38 o 9 -3 1 350.61 333.32 29.70 o -9 -2 1 27.43 25.67 9.30 o -8 -2 1 825.88 966.46 45.69 o -7 -2 1 17.47 13.06 17.60 o -6 -2 1 2203.97 2152.93 82.15 o -5 -2 1 70.06 56.23 14.13 o -4 -2 1 74.70 86.48 28.45 o -3 -2 1 60.88 63.28 25.79 o -2 -2 1 61.58 68.87 10.13 o -1 -2 1 1200.08 1068.93 55.38 o 0 -2 1 22568.92 21368.14 270.78 o 1 -2 1 5035.16 5741.62 159.83 o 2 -2 1 1262.42 1499.30 92.31 o 3 -2 1 13.13 59.85 31.67 o 4 -2 1 704.44 810.74 106.24 o 5 -2 1 6697.43 7188.25 377.62 o 6 -2 1 20.63 17.34 9.17 o 7 -2 1 687.38 690.74 38.65 o 8 -2 1 199.69 161.85 35.69 o 9 -2 1 763.60 750.43 48.96 o -9 -1 1 445.89 431.54 37.78 o -8 -1 1 1538.53 1687.79 62.25 o -7 -1 1 1924.41 2087.63 88.22 o -6 -1 1 69.94 68.76 17.03 o -5 -1 1 73.92 49.76 25.23 o -4 -1 1 9.20 65.32 59.24 o -3 -1 1 5043.33 5374.74 142.93 o -2 -1 1 23218.32 24691.24 320.19 o -1 -1 1 39365.79 41379.20 5099.86 o 0 -1 1 1642.42 1532.37 42.58 o 1 -1 1 19.51 35.32 6.55 o 2 -1 1 12434.11 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