data_2241390 _cell_angle_alpha 90.000 _cell_angle_beta 105.119 _cell_angle_gamma 90.000 _cell_length_a 14.3933 _cell_length_b 11.0261 _cell_length_c 8.2453 _exptl_crystal_F_000 600.00 _reflns_d_resolution_high 0.8382 _cod_data_source_file hg5460Isup3.hkl _cod_data_source_block I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 294.53 _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 2 0 0 11789.00 11173.89 60.81 o 3 0 0 332.63 306.98 12.68 o 4 0 0 185.19 221.15 12.62 o 5 0 0 2886.95 2900.03 49.27 o 6 0 0 85.13 110.44 15.67 o 7 0 0 2963.64 2868.65 58.37 o 8 0 0 574.83 676.67 30.39 o 9 0 0 7430.74 7380.50 106.08 o 10 0 0 133.95 151.86 16.75 o 11 0 0 713.65 740.46 37.63 o 12 0 0 640.57 689.58 64.19 o 13 0 0 83.87 56.18 18.53 o 14 0 0 693.07 667.59 49.51 o 15 0 0 378.27 388.60 32.95 o 16 0 0 489.16 452.22 36.71 o 2 1 0 263.42 243.27 5.33 o 3 1 0 120.18 145.15 6.58 o 4 1 0 1650.43 1786.60 22.95 o 5 1 0 2.93 16.21 3.97 o 6 1 0 147.82 140.30 11.87 o 7 1 0 913.73 950.94 26.79 o 8 1 0 1473.74 1513.16 31.92 o 9 1 0 55.25 61.47 7.41 o 10 1 0 0.19 3.48 4.41 o 11 1 0 5.80 7.15 4.60 o 12 1 0 4.76 7.64 6.08 o 13 1 0 6.47 10.55 6.00 o 14 1 0 61.96 56.13 8.94 o 15 1 0 6.08 19.21 6.78 o 16 1 0 0.22 5.53 7.29 o 0 2 0 30738.13 28115.79 149.79 o 1 2 0 442.32 468.77 7.72 o 2 2 0 1447.90 1412.47 22.64 o 3 2 0 8.91 14.21 3.74 o 4 2 0 1448.20 1471.22 18.36 o 5 2 0 710.84 696.70 14.43 o 6 2 0 536.46 540.20 18.10 o 7 2 0 2258.11 2241.98 47.16 o 8 2 0 1343.30 1309.18 80.98 o 9 2 0 6704.35 6746.10 80.34 o 10 2 0 2354.18 2336.63 44.50 o 11 2 0 1035.78 1001.33 30.82 o 12 2 0 194.52 173.32 14.55 o 13 2 0 269.08 273.80 17.86 o 14 2 0 54.25 43.97 7.94 o 15 2 0 585.21 600.41 35.41 o 16 2 0 421.08 455.56 32.06 o 1 3 0 2429.89 2453.63 20.80 o 2 3 0 5386.41 5260.75 36.55 o 3 3 0 344.12 338.20 13.25 o 4 3 0 582.27 573.17 14.26 o 5 3 0 283.69 331.00 11.82 o 6 3 0 364.03 442.33 19.47 o 7 3 0 203.25 227.46 11.58 o 8 3 0 33.04 30.37 12.16 o 9 3 0 3.94 1.60 4.24 o 10 3 0 130.48 125.73 13.04 o 11 3 0 0.90 1.27 3.97 o 12 3 0 111.56 99.53 10.31 o 13 3 0 54.11 50.79 8.64 o 14 3 0 356.49 352.66 27.04 o 15 3 0 73.66 61.39 27.47 o 16 3 0 0.12 -8.62 8.62 o 0 4 0 1004.47 928.07 19.43 o 1 4 0 1186.78 1107.37 15.92 o 2 4 0 1449.97 1415.92 21.84 o 3 4 0 1121.51 1079.43 22.06 o 4 4 0 1115.71 1052.10 20.58 o 5 4 0 1759.76 1745.00 44.47 o 6 4 0 3050.94 3168.35 51.28 o 7 4 0 2911.25 2761.28 115.17 o 8 4 0 2751.61 2700.64 77.37 o 9 4 0 2205.63 2168.48 91.65 o 10 4 0 1121.42 1097.37 68.75 o 11 4 0 594.10 527.61 35.57 o 12 4 0 322.05 328.73 48.39 o 13 4 0 136.64 138.76 25.31 o 14 4 0 156.47 165.86 18.98 o 15 4 0 246.03 226.35 27.86 o 1 5 0 1190.47 1321.06 16.62 o 2 5 0 614.54 709.22 14.86 o 3 5 0 5.31 9.95 3.26 o 4 5 0 895.22 858.28 31.39 o 5 5 0 341.66 393.80 22.53 o 6 5 0 379.44 436.95 19.64 o 7 5 0 17.17 21.91 8.47 o 8 5 0 59.80 63.15 7.45 o 9 5 0 87.42 73.68 16.15 o 10 5 0 367.68 397.37 41.87 o 11 5 0 121.03 111.06 23.83 o 12 5 0 3.00 -0.20 9.59 o 13 5 0 58.13 60.33 13.92 o 14 5 0 122.72 94.24 28.06 o 15 5 0 361.52 416.32 31.28 o 0 6 0 3824.61 3891.78 56.58 o 1 6 0 2211.65 2188.92 30.04 o 2 6 0 3666.40 3820.78 35.30 o 3 6 0 2578.32 2636.83 70.53 o 4 6 0 189.83 135.28 20.05 o 5 6 0 2981.99 3356.14 100.08 o 6 6 0 309.21 300.06 18.47 o 7 6 0 1209.60 1234.90 54.64 o 8 6 0 359.10 337.83 23.36 o 9 6 0 257.18 253.11 33.99 o 10 6 0 263.87 248.75 35.37 o 11 6 0 326.54 304.05 40.65 o 12 6 0 901.32 928.20 52.55 o 13 6 0 29.41 6.58 9.24 o 14 6 0 1021.45 946.70 57.03 o 1 7 0 115.16 134.95 8.26 o 2 7 0 18.50 13.05 2.59 o 3 7 0 123.89 107.98 9.34 o 4 7 0 515.25 499.13 39.83 o 5 7 0 5.87 -0.89 6.92 o 6 7 0 0.53 2.39 5.09 o 7 7 0 0.99 -0.52 5.25 o 8 7 0 118.63 117.03 22.90 o 9 7 0 186.93 177.68 29.62 o 10 7 0 0.84 -13.62 13.62 o 11 7 0 56.72 38.39 16.38 o 12 7 0 315.88 369.63 47.17 o 13 7 0 41.18 9.82 15.38 o 14 7 0 4.34 11.22 24.62 o 0 8 0 386.87 371.02 20.59 o 1 8 0 3254.99 3170.03 49.91 o 2 8 0 304.25 289.45 14.31 o 3 8 0 987.40 990.56 28.74 o 4 8 0 991.78 993.35 28.66 o 5 8 0 890.83 953.38 60.19 o 6 8 0 735.14 723.34 53.75 o 7 8 0 247.29 268.31 34.02 o 8 8 0 1141.66 982.92 68.06 o 9 8 0 131.85 146.04 28.30 o 10 8 0 1760.03 1876.55 101.29 o 11 8 0 517.23 577.21 58.58 o 12 8 0 308.49 299.37 44.75 o 13 8 0 25.45 44.59 20.61 o 1 9 0 9.63 8.40 4.02 o 2 9 0 308.24 314.69 16.39 o 3 9 0 1.02 3.49 3.42 o 4 9 0 60.76 53.86 16.15 o 5 9 0 44.09 57.30 17.78 o 6 9 0 57.03 52.44 15.61 o 7 9 0 216.12 201.06 31.87 o 8 9 0 63.63 53.08 16.85 o 9 9 0 6.32 2.81 9.47 o 10 9 0 144.13 140.61 29.36 o 11 9 0 7.11 17.60 15.58 o 12 9 0 0.26 20.06 14.80 o 0 10 0 8.04 5.30 8.93 o 1 10 0 3006.30 2999.75 79.72 o 2 10 0 62.78 38.75 12.77 o 3 10 0 193.66 204.33 30.75 o 4 10 0 366.12 422.65 44.17 o 5 10 0 387.04 442.72 46.32 o 6 10 0 1219.67 1031.09 72.02 o 7 10 0 323.77 276.91 38.71 o 8 10 0 1348.52 1315.51 85.09 o 9 10 0 86.42 90.74 24.37 o 10 10 0 690.17 601.94 61.32 o 1 11 0 232.91 231.81 24.18 o 2 11 0 58.27 54.77 19.10 o 3 11 0 7.50 -11.89 13.77 o 4 11 0 87.21 123.14 25.77 o 5 11 0 96.51 127.38 27.72 o 6 11 0 22.66 32.06 14.98 o 7 11 0 1.56 26.93 15.20 o 8 11 0 60.95 38.37 17.57 o 9 11 0 4.54 9.96 13.01 o 0 12 0 931.91 905.85 69.49 o 1 12 0 841.56 933.96 49.70 o 2 12 0 524.05 658.80 60.42 o 3 12 0 328.62 386.11 46.25 o 4 12 0 168.28 173.60 31.45 o 5 12 0 53.86 64.51 18.88 o 6 12 0 83.29 81.25 22.74 o 1 13 0 7.07 17.69 13.13 o 2 13 0 81.79 64.96 20.22 o -16 1 1 332.86 319.30 25.87 o -15 1 1 482.59 553.72 26.52 o -14 1 1 137.41 127.06 12.63 o -13 1 1 568.62 586.39 34.03 o -12 1 1 1840.25 1846.81 43.16 o -11 1 1 538.33 517.87 14.06 o -10 1 1 167.50 145.53 10.90 o -9 1 1 371.36 354.71 15.07 o -8 1 1 3779.18 3609.69 38.06 o -7 1 1 2827.14 2857.97 32.23 o -6 1 1 12373.53 12397.33 87.86 o -5 1 1 186.68 165.42 7.47 o -4 1 1 539.46 639.43 17.76 o -3 1 1 7852.50 7501.14 39.65 o -2 1 1 3465.89 3293.34 24.82 o -1 1 1 2909.72 2811.53 17.73 o 0 1 1 10085.80 9597.20 65.83 o 1 1 1 6090.92 6087.94 44.81 o 2 1 1 357.09 400.95 6.06 o 3 1 1 11644.50 11322.93 58.94 o 4 1 1 1004.36 1011.36 15.12 o 5 1 1 441.59 374.27 8.90 o 6 1 1 858.32 861.49 14.62 o 7 1 1 411.42 374.55 15.19 o 8 1 1 1890.89 1854.32 42.20 o 9 1 1 4090.53 4128.27 59.10 o 10 1 1 2979.54 3027.01 59.00 o 11 1 1 174.75 185.53 14.14 o 12 1 1 80.56 74.88 9.88 o 13 1 1 42.34 36.33 7.59 o 14 1 1 339.08 302.04 20.39 o 15 1 1 219.15 229.12 18.44 o -16 2 1 117.06 124.77 16.38 o -15 2 1 4.97 -1.17 6.05 o -14 2 1 220.93 232.07 18.86 o -13 2 1 8.49 0.25 5.98 o -12 2 1 112.20 110.37 10.70 o -11 2 1 215.95 183.02 14.27 o -10 2 1 9.05 8.01 5.11 o -9 2 1 456.79 470.31 19.96 o -8 2 1 106.78 106.83 10.57 o -7 2 1 137.20 138.81 10.67 o -6 2 1 292.78 319.13 12.36 o -5 2 1 0.63 2.88 1.69 o -4 2 1 1437.07 1374.14 40.29 o -3 2 1 58.65 60.44 7.12 o -2 2 1 8068.31 7858.92 67.02 o -1 2 1 6298.81 6528.53 32.97 o 0 2 1 1938.52 2001.92 16.88 o 1 2 1 2682.06 2730.59 20.66 o 2 2 1 14.88 6.37 2.13 o 3 2 1 58.89 70.41 3.84 o 4 2 1 816.34 872.25 11.43 o 5 2 1 303.85 343.65 7.43 o 6 2 1 1137.71 1179.00 22.35 o 7 2 1 144.87 139.46 8.42 o 8 2 1 68.97 62.83 8.45 o 9 2 1 209.64 223.61 15.87 o 10 2 1 119.47 107.34 11.90 o 11 2 1 863.33 835.58 29.41 o 12 2 1 112.17 96.40 11.06 o 13 2 1 0.15 2.34 5.02 o 14 2 1 30.75 25.14 7.11 o 15 2 1 23.93 30.14 7.62 o -16 3 1 647.15 670.57 41.93 o -15 3 1 957.73 937.17 56.18 o -14 3 1 173.35 169.67 18.59 o -13 3 1 611.58 636.93 26.59 o -12 3 1 807.24 840.68 34.29 o -11 3 1 466.13 513.32 22.88 o -10 3 1 995.67 1039.03 34.61 o -9 3 1 558.95 545.80 23.22 o -8 3 1 1268.02 1215.14 31.18 o -7 3 1 1659.55 1622.22 54.39 o -6 3 1 3102.01 3165.07 81.66 o -5 3 1 1143.47 1090.60 23.65 o -4 3 1 1302.50 1227.13 63.22 o -3 3 1 1057.47 1055.34 29.84 o -2 3 1 360.06 351.66 12.23 o -1 3 1 1688.75 1769.34 21.81 o 0 3 1 2316.79 2481.41 23.23 o 1 3 1 5494.21 5548.68 33.58 o 2 3 1 3311.83 3274.27 30.37 o 3 3 1 2192.99 2085.50 20.98 o 4 3 1 657.10 633.48 13.17 o 5 3 1 151.76 123.61 6.66 o 6 3 1 51.67 33.15 3.07 o 7 3 1 1666.51 1619.62 27.73 o 8 3 1 2429.64 2377.43 48.11 o 9 3 1 3547.15 3523.90 61.72 o 10 3 1 3564.87 3563.30 65.09 o 11 3 1 851.87 814.63 32.87 o 12 3 1 697.16 703.95 32.13 o 13 3 1 410.88 451.36 23.94 o 14 3 1 241.19 267.88 19.21 o 15 3 1 344.60 396.19 30.11 o -16 4 1 502.59 494.79 33.97 o -15 4 1 600.85 575.19 35.33 o -14 4 1 374.75 374.87 29.54 o -13 4 1 144.35 154.99 21.84 o -12 4 1 236.95 231.51 38.22 o -11 4 1 85.15 100.72 22.33 o -10 4 1 52.27 27.16 13.22 o -9 4 1 500.33 470.42 42.75 o -8 4 1 56.25 50.80 8.76 o -7 4 1 2866.24 2963.41 75.06 o -6 4 1 545.21 609.52 40.95 o -5 4 1 1097.82 1157.03 18.04 o -4 4 1 577.64 627.92 20.90 o -3 4 1 161.77 163.79 8.63 o -2 4 1 1462.25 1532.47 23.92 o -1 4 1 2163.42 2284.04 23.78 o 0 4 1 195.65 198.39 6.41 o 1 4 1 548.51 604.48 13.76 o 2 4 1 8705.30 9266.38 69.00 o 3 4 1 683.73 763.99 13.56 o 4 4 1 1520.27 1663.02 29.97 o 5 4 1 384.80 411.43 13.62 o 6 4 1 112.46 91.88 8.00 o 7 4 1 205.91 201.87 7.72 o 8 4 1 25.76 23.62 4.32 o 9 4 1 20.44 18.48 16.70 o 10 4 1 839.65 851.52 48.59 o 11 4 1 2363.47 2361.27 77.14 o 12 4 1 699.04 788.42 46.75 o 13 4 1 194.16 187.44 24.41 o 14 4 1 18.33 9.47 7.84 o 15 4 1 55.52 41.81 10.92 o -15 5 1 438.85 390.19 29.85 o -14 5 1 372.86 393.76 36.63 o -13 5 1 28.46 25.58 13.98 o -12 5 1 5.65 0.61 14.79 o -11 5 1 230.44 252.95 34.98 o -10 5 1 457.28 366.07 39.54 o -9 5 1 1358.45 1389.91 31.27 o -8 5 1 3144.62 2873.58 188.12 o -7 5 1 1657.95 1660.24 74.40 o -6 5 1 2574.10 2551.68 41.87 o -5 5 1 1622.44 1585.84 24.58 o -4 5 1 513.95 435.51 17.76 o -3 5 1 606.20 544.58 18.56 o -2 5 1 2064.65 1962.16 26.22 o -1 5 1 5079.70 4927.41 48.04 o 0 5 1 6560.82 6598.92 69.48 o 1 5 1 3736.01 3649.57 37.32 o 2 5 1 2082.95 2073.49 31.44 o 3 5 1 2582.35 2619.35 37.55 o 4 5 1 783.18 709.41 25.61 o 5 5 1 1377.77 1402.36 31.82 o 6 5 1 925.95 928.10 24.21 o 7 5 1 99.51 91.31 9.79 o 8 5 1 416.16 387.84 11.05 o 9 5 1 261.71 240.77 23.38 o 10 5 1 234.97 202.73 29.04 o 11 5 1 873.74 895.63 84.57 o 12 5 1 1315.41 1263.28 74.92 o 13 5 1 285.27 289.45 31.58 o 14 5 1 351.13 386.98 36.63 o -15 6 1 404.08 443.88 32.58 o -14 6 1 220.50 163.15 34.36 o -13 6 1 5.85 9.64 12.03 o -12 6 1 0.05 -3.66 11.37 o -11 6 1 101.76 108.82 23.70 o -10 6 1 204.12 199.48 31.43 o -9 6 1 36.92 22.66 9.68 o -8 6 1 2.83 2.23 12.60 o -7 6 1 653.24 735.91 21.38 o -6 6 1 200.58 223.76 15.40 o -5 6 1 20.92 12.85 8.05 o -4 6 1 9.38 2.41 5.63 o -3 6 1 2.24 1.70 4.21 o -2 6 1 123.20 135.61 7.19 o -1 6 1 397.65 418.90 11.94 o 0 6 1 38.92 45.04 5.18 o 1 6 1 40.63 54.25 5.86 o 2 6 1 206.39 267.58 11.60 o 3 6 1 426.30 483.09 24.96 o 4 6 1 1041.93 1088.12 52.26 o 5 6 1 3.43 0.98 2.80 o 6 6 1 8.92 11.03 6.78 o 7 6 1 717.16 694.72 22.40 o 8 6 1 481.44 456.27 24.32 o 9 6 1 19.60 20.00 9.45 o 10 6 1 52.54 53.37 19.59 o 11 6 1 1116.63 994.59 53.29 o 12 6 1 253.22 250.88 41.83 o 13 6 1 0.79 -9.03 9.03 o 14 6 1 0.33 -0.85 7.77 o -14 7 1 99.54 48.88 21.35 o -13 7 1 57.68 59.44 21.82 o -12 7 1 9.41 8.37 8.79 o -11 7 1 1032.65 1025.10 74.87 o -10 7 1 873.30 851.73 66.19 o -9 7 1 1655.06 1545.92 85.54 o -8 7 1 1817.53 1911.27 90.49 o -7 7 1 1397.40 1427.19 30.11 o -6 7 1 1335.41 1359.27 33.25 o -5 7 1 469.75 478.99 41.41 o -4 7 1 535.57 625.23 46.06 o -3 7 1 93.86 105.91 11.47 o -2 7 1 452.40 456.55 23.11 o -1 7 1 1561.32 1579.15 35.19 o 0 7 1 456.61 439.15 19.13 o 1 7 1 1863.19 1699.50 38.22 o 2 7 1 2270.67 2224.23 45.26 o 3 7 1 3351.01 3483.68 145.29 o 4 7 1 1999.90 2005.37 55.83 o 5 7 1 1129.45 1074.93 27.44 o 6 7 1 854.28 877.91 24.93 o 7 7 1 164.11 160.15 24.92 o 8 7 1 1362.00 1336.07 75.61 o 9 7 1 333.10 255.58 34.22 o 10 7 1 184.00 160.70 21.37 o 11 7 1 300.99 285.67 71.01 o 12 7 1 353.49 321.11 66.23 o 13 7 1 282.41 364.42 35.73 o -13 8 1 9.22 26.33 15.59 o -12 8 1 52.97 59.12 19.34 o -11 8 1 28.59 45.46 19.51 o -10 8 1 1.60 -2.65 9.20 o -9 8 1 9.83 4.35 10.23 o -8 8 1 2.10 6.40 9.10 o -7 8 1 130.66 121.00 23.28 o -6 8 1 462.12 456.60 44.26 o -5 8 1 434.05 334.27 36.31 o -4 8 1 118.90 103.23 21.01 o -3 8 1 92.48 86.45 8.33 o -2 8 1 254.61 262.50 12.34 o -1 8 1 1.67 0.68 3.62 o 0 8 1 6.72 3.71 3.98 o 1 8 1 128.38 134.23 12.05 o 2 8 1 394.98 438.03 23.40 o 3 8 1 246.56 237.36 19.51 o 4 8 1 1.04 0.01 8.87 o 5 8 1 122.11 114.24 20.62 o 6 8 1 64.32 58.84 15.22 o 7 8 1 5.08 8.17 8.71 o 8 8 1 0.72 3.56 9.34 o 9 8 1 90.35 51.00 18.92 o 10 8 1 24.63 28.43 11.93 o 11 8 1 0.47 3.70 8.13 o 12 8 1 19.77 29.15 11.43 o -12 9 1 76.88 72.63 22.62 o -11 9 1 489.11 482.37 56.13 o -10 9 1 504.87 462.94 52.49 o -9 9 1 617.82 707.76 63.01 o -8 9 1 538.64 575.09 55.22 o -7 9 1 1636.71 1608.35 88.90 o -6 9 1 309.35 340.35 39.68 o -5 9 1 321.00 338.39 38.20 o -4 9 1 541.19 572.69 27.46 o -3 9 1 9.08 -1.59 4.13 o -2 9 1 785.30 790.24 27.98 o -1 9 1 1449.28 1458.88 38.56 o 0 9 1 225.67 206.55 14.90 o 1 9 1 545.74 571.37 25.12 o 2 9 1 1571.27 1520.35 50.10 o 3 9 1 488.18 477.76 29.38 o 4 9 1 1409.57 1535.43 54.21 o 5 9 1 466.86 393.73 41.10 o 6 9 1 174.87 204.24 30.28 o 7 9 1 561.56 621.32 53.42 o 8 9 1 1191.14 1250.22 79.67 o 9 9 1 586.11 562.88 55.22 o 10 9 1 559.17 570.68 51.33 o 11 9 1 417.35 418.11 38.22 o -11 10 1 401.68 356.07 48.76 o -10 10 1 16.85 31.10 16.56 o -9 10 1 160.39 146.32 30.06 o -8 10 1 1.28 17.05 10.80 o -7 10 1 5.23 -3.49 9.63 o -6 10 1 73.01 77.29 22.48 o -5 10 1 27.74 42.23 18.67 o -4 10 1 22.54 37.07 15.97 o -3 10 1 279.05 287.77 37.74 o -2 10 1 2036.99 2040.69 55.81 o -1 10 1 637.83 633.17 26.77 o 0 10 1 14.49 9.77 4.29 o 1 10 1 12.22 24.71 6.75 o 2 10 1 8.26 16.41 6.75 o 3 10 1 50.26 31.14 8.28 o 4 10 1 88.66 99.89 21.36 o 5 10 1 3.42 8.34 8.72 o 6 10 1 555.55 475.97 48.57 o 7 10 1 114.86 119.14 25.33 o 8 10 1 181.37 173.06 30.73 o 9 10 1 2.03 -9.14 10.76 o 10 10 1 48.72 21.70 20.35 o -9 11 1 113.79 128.85 31.46 o -8 11 1 244.59 268.85 41.62 o -7 11 1 744.47 759.95 67.30 o -6 11 1 293.76 283.50 40.61 o -5 11 1 621.14 715.41 63.00 o -4 11 1 400.73 380.34 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