data_2240122 _cell_angle_alpha 90.000 _cell_angle_beta 93.439 _cell_angle_gamma 90.000 _cell_length_a 25.6913 _cell_length_b 10.0220 _cell_length_c 14.6417 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file hg5412Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 455.64 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 4014.69 2853.76 46.06 o 4 0 0 3195.57 3999.35 46.95 o 6 0 0 24387.95 23229.54 283.00 o 8 0 0 57925.92 54342.45 749.58 o 10 0 0 227.41 228.46 7.91 o 12 0 0 10196.21 9981.79 126.71 o 14 0 0 20.57 22.00 4.48 o 16 0 0 5592.57 6414.05 89.63 o 18 0 0 2466.01 2691.21 43.82 o 20 0 0 13425.00 12668.57 171.04 o 22 0 0 217.81 209.17 15.85 o 24 0 0 1948.24 2178.03 51.60 o 26 0 0 101.16 97.42 14.86 o 28 0 0 3043.05 3009.27 67.52 o 30 0 0 32.36 70.94 23.22 o 1 1 0 1504.03 1563.72 36.22 o 3 1 0 669.63 1156.50 14.38 o 5 1 0 1291.92 1496.66 17.98 o 7 1 0 128.48 0.00 1.97 o 9 1 0 1023.14 1064.51 11.93 o 11 1 0 17082.01 19309.70 164.45 o 13 1 0 694.16 493.77 8.99 o 15 1 0 783.08 784.62 20.32 o 17 1 0 436.59 640.40 16.96 o 19 1 0 7268.19 7980.52 79.01 o 21 1 0 18189.98 18021.27 192.61 o 23 1 0 116.84 253.37 41.33 o 25 1 0 2465.59 2354.01 37.51 o 27 1 0 728.72 751.07 22.32 o 29 1 0 884.96 844.20 24.76 o 31 1 0 257.99 309.29 24.65 o 0 2 0 273.17 0.00 2.57 o 2 2 0 21926.80 26123.20 438.16 o 4 2 0 6717.28 8236.80 83.72 o 6 2 0 4766.06 3999.18 38.46 o 8 2 0 2175.91 2239.98 22.86 o 10 2 0 3735.59 4040.79 43.16 o 12 2 0 9931.83 11032.32 110.43 o 14 2 0 20048.98 20053.88 185.14 o 16 2 0 1836.98 1682.69 21.84 o 18 2 0 152.93 192.94 21.62 o 20 2 0 61.45 134.76 17.07 o 22 2 0 6462.60 6463.48 79.41 o 24 2 0 1126.74 1226.64 46.94 o 26 2 0 1735.69 1628.13 31.51 o 28 2 0 3.03 0.00 8.72 o 30 2 0 162.52 195.92 17.20 o 1 3 0 24906.47 28542.78 882.43 o 3 3 0 9775.58 10681.35 120.16 o 5 3 0 32814.02 36707.54 579.27 o 7 3 0 5401.34 5402.23 59.00 o 9 3 0 4832.79 5431.84 49.75 o 11 3 0 11170.81 11718.37 124.44 o 13 3 0 2234.58 2114.50 26.07 o 15 3 0 1460.05 1435.01 20.91 o 17 3 0 977.16 1231.05 74.07 o 19 3 0 609.51 663.60 42.27 o 21 3 0 2825.66 2809.53 40.43 o 23 3 0 2934.89 2990.17 45.08 o 25 3 0 1688.79 1819.84 33.27 o 27 3 0 716.61 761.97 24.71 o 29 3 0 2039.55 2212.09 46.28 o 0 4 0 35860.13 61620.35 1259.48 o 2 4 0 11031.50 17950.64 549.86 o 4 4 0 3777.04 4266.71 85.36 o 6 4 0 8592.67 9496.49 162.42 o 8 4 0 4918.57 4616.19 61.74 o 10 4 0 496.91 365.05 11.76 o 12 4 0 792.74 561.82 10.62 o 14 4 0 552.05 542.62 16.89 o 16 4 0 1347.60 1053.77 19.75 o 18 4 0 861.23 1124.12 68.37 o 20 4 0 3694.80 3338.47 47.52 o 22 4 0 533.03 607.62 21.76 o 24 4 0 22.82 23.28 9.93 o 26 4 0 1435.40 1557.43 35.10 o 28 4 0 21.54 29.93 21.20 o 1 5 0 77.40 2.73 6.19 o 3 5 0 1403.10 1610.36 55.18 o 5 5 0 28.92 20.60 5.05 o 7 5 0 980.81 923.90 17.15 o 9 5 0 594.55 371.47 13.51 o 11 5 0 8.25 12.82 6.30 o 13 5 0 1077.54 960.06 26.96 o 15 5 0 263.28 309.82 14.68 o 17 5 0 3105.51 2983.82 47.84 o 19 5 0 2240.45 2284.63 44.66 o 21 5 0 3944.45 4234.27 76.31 o 23 5 0 1145.98 1360.79 57.40 o 25 5 0 45.33 50.44 13.12 o 27 5 0 2512.52 2389.27 66.70 o 0 6 0 3679.48 5104.63 202.98 o 2 6 0 257.36 164.72 10.07 o 4 6 0 4034.49 5833.92 135.19 o 6 6 0 473.68 510.34 14.38 o 8 6 0 4960.68 5006.50 98.66 o 10 6 0 1994.67 1890.90 39.70 o 12 6 0 21.81 26.29 7.69 o 14 6 0 25.97 31.62 9.78 o 16 6 0 9634.41 9206.12 170.27 o 18 6 0 1133.29 1413.84 81.41 o 20 6 0 783.90 973.94 47.09 o 22 6 0 279.42 350.62 33.64 o 24 6 0 751.54 842.43 60.62 o 26 6 0 851.07 1003.76 54.70 o 1 7 0 3581.47 5604.68 139.56 o 3 7 0 819.27 1042.97 47.03 o 5 7 0 12379.19 13250.80 352.57 o 7 7 0 1629.61 1880.83 50.74 o 9 7 0 149.27 134.40 20.33 o 11 7 0 217.20 142.80 24.00 o 13 7 0 11.03 0.00 16.53 o 15 7 0 201.34 206.98 19.08 o 17 7 0 46.68 99.27 20.16 o 19 7 0 113.16 331.51 91.90 o 21 7 0 8.87 71.65 58.35 o 23 7 0 1468.54 1316.75 58.78 o 25 7 0 158.95 176.01 30.76 o 0 8 0 187.47 391.43 49.85 o 2 8 0 1868.21 2413.81 56.93 o 4 8 0 647.38 856.53 28.36 o 6 8 0 5414.94 5836.85 246.11 o 8 8 0 99.89 120.57 19.63 o 10 8 0 15.08 34.55 23.42 o 12 8 0 905.52 783.88 32.59 o 14 8 0 4075.97 4345.79 102.99 o 16 8 0 34.24 61.96 15.47 o 18 8 0 170.73 215.06 32.48 o 20 8 0 1586.18 1615.60 65.32 o 22 8 0 1808.05 1785.63 147.90 o 24 8 0 572.47 505.02 46.94 o 1 9 0 7492.46 9927.24 411.14 o 3 9 0 43.77 64.52 23.60 o 5 9 0 1606.83 1874.13 108.43 o 7 9 0 116.75 195.44 31.39 o 9 9 0 1927.10 1777.58 57.73 o 11 9 0 9.98 13.88 16.59 o 13 9 0 3279.70 3187.77 83.40 o 15 9 0 4036.34 3831.30 96.48 o 17 9 0 109.96 136.84 20.61 o 19 9 0 554.79 741.03 77.33 o 21 9 0 1577.66 1968.57 146.14 o 0 10 0 6088.76 8615.63 506.58 o 2 10 0 19.30 0.00 25.54 o 4 10 0 18.79 16.75 20.06 o 6 10 0 535.70 565.27 37.08 o 8 10 0 2476.37 2353.43 102.52 o 10 10 0 1260.97 1083.45 52.51 o 12 10 0 1469.28 1438.92 52.40 o 14 10 0 0.05 0.00 14.29 o 16 10 0 245.04 201.24 24.12 o 18 10 0 61.33 138.10 45.17 o 1 11 0 1198.18 1724.12 83.74 o 3 11 0 9.64 17.68 24.91 o 5 11 0 333.31 377.24 45.01 o 7 11 0 675.22 791.18 62.18 o 9 11 0 1129.83 1204.11 70.97 o 11 11 0 65.63 42.39 18.56 o 13 11 0 455.29 463.08 35.54 o 0 12 0 125.53 229.86 56.58 o 2 12 0 190.42 318.06 44.96 o 4 12 0 592.30 699.97 59.97 o 6 12 0 233.75 221.74 39.48 o -31 1 1 152.03 156.48 18.20 o -29 1 1 492.64 537.34 20.98 o -27 1 1 4.09 25.88 14.15 o -25 1 1 87.16 144.48 20.08 o -23 1 1 2650.89 2427.86 37.19 o -19 1 1 998.56 1318.37 62.97 o -17 1 1 2170.35 2074.88 25.02 o -15 1 1 1704.88 1737.36 24.86 o -13 1 1 55.12 85.40 4.53 o -11 1 1 2793.97 3012.85 30.46 o -9 1 1 5444.53 5307.22 48.54 o -7 1 1 4016.87 4170.03 40.17 o -5 1 1 16996.47 16110.71 135.30 o -3 1 1 37499.98 38195.92 410.60 o -1 1 1 20326.01 23386.32 260.54 o 1 1 1 3380.15 4927.35 71.21 o 3 1 1 65.15 108.42 2.56 o 5 1 1 647.14 825.46 9.83 o 7 1 1 43.27 63.98 2.68 o 9 1 1 11419.01 10640.18 89.85 o 11 1 1 1767.43 1805.09 19.06 o 13 1 1 1884.70 1929.15 21.25 o 15 1 1 2209.28 2947.80 35.09 o 17 1 1 3036.86 2862.60 32.41 o 19 1 1 1136.44 1320.16 30.73 o 21 1 1 4583.03 5122.82 62.41 o 23 1 1 9037.31 8239.92 98.72 o 25 1 1 322.08 369.50 15.49 o 27 1 1 5.49 4.05 8.30 o 29 1 1 1.91 23.08 11.19 o 31 1 1 650.35 646.92 30.62 o -30 2 1 30.43 3.88 11.43 o -28 2 1 105.81 178.82 13.98 o -26 2 1 1323.63 1358.25 67.94 o -24 2 1 40.84 54.99 13.23 o -22 2 1 188.19 381.04 62.44 o -20 2 1 30.62 29.62 6.63 o -18 2 1 352.14 414.08 12.31 o -16 2 1 0.09 38.64 10.62 o -14 2 1 9035.81 10528.49 106.40 o -12 2 1 2706.92 3866.71 40.98 o -10 2 1 82.86 12.34 4.03 o -8 2 1 5188.96 5756.90 53.62 o -6 2 1 9.18 105.79 6.75 o -4 2 1 25358.51 24479.96 331.46 o -2 2 1 65624.05 72738.73 887.57 o 0 2 1 27642.64 30344.82 690.27 o 2 2 1 27795.76 34738.04 917.47 o 4 2 1 157.72 207.38 4.66 o 6 2 1 3.51 104.57 3.04 o 8 2 1 798.87 576.18 8.16 o 10 2 1 9793.09 10754.97 95.49 o 12 2 1 710.25 555.26 9.66 o 14 2 1 736.49 777.21 12.25 o 16 2 1 27.67 61.04 7.91 o 18 2 1 927.08 1076.08 54.21 o 20 2 1 815.20 807.43 17.89 o 22 2 1 323.17 341.78 14.20 o 24 2 1 1969.77 2090.90 42.90 o 26 2 1 310.32 469.20 25.65 o 28 2 1 132.90 120.98 12.62 o 30 2 1 23.29 0.00 11.22 o -29 3 1 1053.81 1251.69 50.94 o -27 3 1 211.83 256.47 20.22 o -25 3 1 196.56 195.10 19.21 o -23 3 1 1909.06 1949.58 91.66 o -21 3 1 1413.49 1708.67 128.73 o -19 3 1 23.49 94.10 22.52 o -17 3 1 877.76 996.41 27.74 o -15 3 1 195.75 214.86 14.97 o -13 3 1 4455.62 4911.97 51.24 o -11 3 1 2073.24 1737.96 29.65 o -9 3 1 41.55 5.40 5.79 o -7 3 1 381.29 307.56 6.62 o -5 3 1 2249.03 2630.74 41.14 o -3 3 1 5450.75 5729.13 59.11 o -1 3 1 3590.82 5000.05 116.17 o 1 3 1 5727.17 7762.54 293.63 o 3 3 1 3242.67 3390.14 84.72 o 5 3 1 34.78 0.00 2.65 o 7 3 1 474.20 547.98 11.67 o 9 3 1 14098.50 15749.54 153.90 o 11 3 1 11975.79 11599.01 119.73 o 13 3 1 653.64 550.98 11.22 o 15 3 1 362.51 361.26 10.05 o 17 3 1 2554.01 3218.56 98.09 o 19 3 1 1215.20 1356.75 58.98 o 21 3 1 55.37 89.66 11.71 o 23 3 1 0.13 16.72 7.64 o 25 3 1 383.03 520.20 22.54 o 27 3 1 350.76 295.53 18.57 o 29 3 1 16.98 30.86 19.12 o -28 4 1 1779.42 1778.75 48.43 o -26 4 1 967.20 1062.92 56.70 o -24 4 1 295.33 276.66 15.85 o -22 4 1 69.50 127.48 14.73 o -20 4 1 3362.75 3761.15 136.27 o -18 4 1 709.14 851.03 40.85 o -16 4 1 819.27 879.09 38.69 o -14 4 1 189.76 213.41 8.43 o -12 4 1 2743.56 2399.72 31.21 o -10 4 1 1908.83 1898.76 28.26 o -8 4 1 9316.55 9819.12 104.41 o -6 4 1 440.26 479.89 14.70 o -4 4 1 4484.00 4618.11 54.86 o -2 4 1 33.36 150.94 6.97 o 0 4 1 11733.06 18114.53 267.47 o 2 4 1 51.83 62.34 4.93 o 4 4 1 3783.63 4275.75 99.85 o 6 4 1 19608.04 21915.83 406.83 o 8 4 1 414.43 328.52 8.68 o 10 4 1 16044.41 17519.35 175.18 o 12 4 1 138.50 161.35 7.83 o 14 4 1 2782.85 2576.94 34.86 o 16 4 1 79.19 121.27 8.63 o 18 4 1 1638.34 1707.08 30.74 o 20 4 1 1030.62 1111.22 60.47 o 22 4 1 73.49 49.51 9.67 o 24 4 1 35.49 31.69 10.70 o 26 4 1 222.04 257.54 17.21 o 28 4 1 543.44 532.14 32.67 o -27 5 1 59.50 146.86 23.39 o -25 5 1 537.00 433.04 25.49 o -23 5 1 697.81 751.97 69.79 o -21 5 1 89.29 219.20 29.16 o -19 5 1 143.02 883.34 114.43 o -17 5 1 65.44 189.25 39.61 o -15 5 1 63.80 82.32 8.55 o -13 5 1 208.39 254.47 11.30 o -11 5 1 3231.92 3033.55 42.66 o -9 5 1 278.78 204.78 8.65 o -7 5 1 434.05 468.90 18.00 o -5 5 1 1173.74 1111.82 21.43 o -3 5 1 4024.53 4161.65 89.41 o -1 5 1 7512.46 11151.36 157.59 o 1 5 1 4451.64 6755.57 144.52 o 3 5 1 311.75 372.62 10.77 o 5 5 1 5305.24 5413.71 136.60 o 7 5 1 3369.39 3456.44 56.90 o 9 5 1 525.07 687.47 15.31 o 11 5 1 11.58 19.14 6.21 o 13 5 1 92.37 154.14 10.04 o 15 5 1 610.61 630.58 20.52 o 17 5 1 22.14 66.52 23.06 o 19 5 1 39.04 153.83 75.85 o 21 5 1 2330.16 2095.85 48.90 o 23 5 1 1076.99 1329.56 99.49 o 25 5 1 30.34 28.86 17.40 o 27 5 1 12.18 65.07 19.12 o -26 6 1 1822.42 1757.44 127.61 o -24 6 1 160.10 280.43 28.86 o -22 6 1 2641.20 2487.48 94.94 o -20 6 1 0.60 147.23 89.32 o -18 6 1 1502.51 1763.99 99.61 o -14 6 1 11437.90 10555.74 231.17 o -12 6 1 2019.37 1967.49 69.89 o -10 6 1 321.96 346.49 21.04 o -8 6 1 1642.45 1457.45 33.38 o -6 6 1 2254.43 2208.77 36.60 o -4 6 1 2.22 23.02 6.31 o -2 6 1 7786.33 10407.70 192.04 o 0 6 1 893.46 1053.31 36.54 o 2 6 1 7592.59 10606.93 183.62 o 4 6 1 434.80 575.90 15.19 o 6 6 1 1591.93 1664.90 29.99 o 8 6 1 5112.42 5078.46 73.30 o 10 6 1 1049.04 1337.34 40.43 o 12 6 1 15.60 33.34 9.28 o 14 6 1 424.74 367.38 19.01 o 16 6 1 970.81 920.45 40.77 o 18 6 1 1378.88 1460.32 40.17 o 20 6 1 94.05 73.32 15.32 o 22 6 1 276.98 272.99 31.47 o 24 6 1 854.90 765.64 43.42 o 26 6 1 1576.12 1685.17 60.61 o -25 7 1 50.81 60.30 23.39 o -23 7 1 35.73 111.57 29.72 o -21 7 1 10.90 0.00 14.63 o -19 7 1 0.17 30.08 16.25 o -17 7 1 781.25 661.96 32.15 o -15 7 1 275.22 304.06 22.03 o -13 7 1 3575.66 3340.82 74.33 o -11 7 1 11494.30 11109.39 200.40 o -9 7 1 1435.46 1208.35 85.70 o -7 7 1 113.46 68.14 9.66 o -5 7 1 2491.94 2737.20 64.88 o -3 7 1 6605.44 8765.84 213.20 o -1 7 1 1303.81 1809.50 48.25 o 1 7 1 775.85 1212.93 27.64 o 3 7 1 340.16 427.83 15.20 o 5 7 1 1536.88 1573.84 69.99 o 7 7 1 617.97 671.36 22.66 o 9 7 1 3000.62 3290.50 96.47 o 11 7 1 929.17 822.20 31.42 o 13 7 1 1558.78 1455.23 43.85 o 15 7 1 138.97 136.75 16.17 o 17 7 1 652.22 695.14 42.99 o 19 7 1 1117.07 1042.13 73.19 o 21 7 1 1096.60 1174.96 85.65 o 23 7 1 40.45 59.26 23.14 o 25 7 1 1008.33 1112.44 62.58 o -24 8 1 0.49 47.92 21.58 o -22 8 1 966.06 1391.18 172.20 o -20 8 1 35.73 86.64 31.83 o -18 8 1 419.41 369.13 28.05 o -16 8 1 237.31 201.52 21.07 o -14 8 1 24.71 24.05 45.09 o -12 8 1 262.72 290.44 29.13 o -10 8 1 5288.86 5095.96 188.30 o -8 8 1 10500.21 10784.85 325.14 o -6 8 1 418.83 289.33 21.61 o -4 8 1 1776.43 2076.03 49.03 o -2 8 1 752.17 1034.51 66.95 o 0 8 1 2084.24 2615.53 103.98 o 2 8 1 21.59 33.03 9.21 o 4 8 1 4270.29 5271.90 152.61 o 6 8 1 223.66 249.13 24.38 o 8 8 1 3249.84 3507.07 88.08 o 10 8 1 6043.59 5977.43 119.35 o 12 8 1 26.35 56.05 13.61 o 14 8 1 4849.42 4628.41 108.37 o 16 8 1 371.10 365.12 27.06 o 18 8 1 154.26 122.22 19.48 o 20 8 1 115.15 102.28 24.49 o 22 8 1 1388.95 1340.00 61.51 o -21 9 1 647.60 1193.53 159.61 o -19 9 1 1761.57 1621.07 88.81 o -17 9 1 1015.39 953.65 42.72 o -15 9 1 756.68 1070.06 178.87 o -13 9 1 29.27 66.17 16.11 o -11 9 1 192.52 186.29 21.01 o -9 9 1 1482.09 1383.00 53.43 o -7 9 1 1232.73 1243.55 67.89 o -5 9 1 361.22 389.27 34.53 o -3 9 1 275.15 336.05 24.23 o -1 9 1 32.63 85.71 19.00 o 1 9 1 7.89 0.00 13.42 o 3 9 1 89.85 119.87 16.73 o 5 9 1 539.55 489.32 32.01 o 7 9 1 484.31 503.05 32.95 o 9 9 1 1.91 17.14 16.59 o 11 9 1 253.35 214.43 22.75 o 13 9 1 19.46 11.57 14.87 o 15 9 1 148.36 234.68 24.20 o 17 9 1 372.33 370.81 41.34 o 19 9 1 1360.77 1406.66 216.94 o 21 9 1 9.66 66.70 26.14 o -18 10 1 3.51 17.60 16.01 o -16 10 1 528.78 585.69 44.15 o -14 10 1 132.38 142.56 21.70 o -12 10 1 208.09 203.56 24.17 o -10 10 1 26.53 24.49 25.49 o -8 10 1 52.79 38.63 19.95 o -6 10 1 1183.22 1054.53 50.18 o -4 10 1 146.43 188.61 30.98 o -2 10 1 1243.00 1470.64 98.46 o 0 10 1 3368.28 4214.11 173.54 o 2 10 1 0.43 0.00 17.90 o 4 10 1 0.36 13.54 18.99 o 6 10 1 3410.78 3686.37 151.60 o 8 10 1 0.87 0.00 17.41 o 10 10 1 583.32 632.01 38.14 o 12 10 1 477.32 484.91 34.66 o 14 10 1 8.09 17.10 15.94 o 16 10 1 124.43 112.14 22.46 o 18 10 1 1063.05 1154.92 52.67 o -13 11 1 21.43 19.72 16.95 o -11 11 1 1460.47 1406.01 66.20 o -9 11 1 1136.42 1223.06 70.74 o -7 11 1 0.20 6.37 28.29 o -5 11 1 583.45 604.95 55.54 o -3 11 1 321.50 465.04 48.57 o -1 11 1 864.86 1320.34 142.34 o 1 11 1 238.59 227.23 54.81 o 3 11 1 2132.22 2792.18 145.87 o 5 11 1 2984.65 3420.64 152.06 o 7 11 1 11.07 0.00 21.64 o 9 11 1 3171.51 3235.88 279.37 o 11 11 1 180.70 174.97 24.35 o 13 11 1 190.61 160.62 23.86 o -6 12 1 329.72 264.72 49.51 o 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