data_2240458 _cell_angle_alpha 112.432 _cell_angle_beta 92.889 _cell_angle_gamma 104.059 _cell_length_a 10.7480 _cell_length_b 13.7497 _cell_length_c 13.8849 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file hg5431Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' Se' _shelx_refln_list_code 4 _shelx_f_calc_maximum 227.83 _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 1 0 0 141.39 146.99 4.01 o 2 0 0 18952.17 17988.77 236.94 o 3 0 0 4652.01 4651.90 60.74 o 4 0 0 42.82 14.58 1.59 o 5 0 0 7559.64 7637.02 133.44 o 6 0 0 4244.08 4346.45 50.00 o 7 0 0 1005.55 887.03 15.71 o 8 0 0 1011.71 1017.85 15.94 o 9 0 0 1363.57 1403.79 22.57 o 10 0 0 227.48 215.37 7.47 o 11 0 0 210.65 232.99 27.55 o 12 0 0 24.00 17.60 3.66 o -12 1 0 198.10 163.56 39.33 o -11 1 0 3953.43 4108.45 109.34 o -10 1 0 62.25 65.47 4.91 o -9 1 0 2927.43 3164.23 33.13 o -8 1 0 338.62 298.95 7.89 o -7 1 0 2782.71 2688.12 31.94 o -6 1 0 2137.38 2156.96 24.78 o -5 1 0 1486.60 1391.86 27.03 o -4 1 0 3326.22 3530.19 50.82 o -3 1 0 271.68 264.66 8.06 o -2 1 0 5542.46 5576.84 233.83 o -1 1 0 100.83 105.27 3.14 o 0 1 0 8.97 12.88 1.08 o 1 1 0 29.73 38.02 2.78 o 2 1 0 38348.70 37414.76 817.75 o 3 1 0 2599.92 2700.11 38.78 o 4 1 0 26.24 27.85 2.98 o 5 1 0 407.98 469.96 10.12 o 6 1 0 450.43 523.55 11.43 o 7 1 0 1.80 9.04 1.89 o 8 1 0 54.12 69.23 3.43 o 9 1 0 1.41 7.19 3.99 o 10 1 0 35.53 45.99 5.15 o 11 1 0 426.78 459.01 21.01 o 12 1 0 60.64 60.99 6.13 o -13 2 0 97.07 91.79 6.10 o -12 2 0 27.55 30.61 3.98 o -11 2 0 45.70 45.95 5.21 o -10 2 0 642.46 632.28 14.81 o -9 2 0 294.28 326.23 7.88 o -8 2 0 86.57 79.45 3.56 o -7 2 0 6.81 10.89 2.25 o -6 2 0 2470.24 2798.66 32.79 o -5 2 0 323.59 321.00 8.44 o -4 2 0 315.56 278.50 8.50 o -3 2 0 254.09 259.89 5.54 o -2 2 0 10062.24 10089.20 92.94 o -1 2 0 9.46 12.47 0.83 o 0 2 0 23736.53 22310.57 258.53 o 1 2 0 1272.00 1289.54 14.30 o 2 2 0 51904.77 49025.14 571.64 o 3 2 0 166.14 133.24 4.38 o 4 2 0 9362.24 9260.66 291.16 o 5 2 0 13769.88 14095.97 234.60 o 6 2 0 467.54 476.66 11.23 o 7 2 0 1603.24 1559.68 19.70 o 8 2 0 308.23 325.34 7.58 o 9 2 0 1694.10 1691.89 37.50 o 10 2 0 176.21 193.98 14.92 o 11 2 0 204.05 243.74 14.42 o 12 2 0 23.69 14.64 6.92 o -13 3 0 301.34 246.27 31.25 o -12 3 0 4.87 7.13 2.87 o -11 3 0 1568.55 1604.21 28.07 o -10 3 0 252.49 232.24 7.18 o -9 3 0 4899.49 5167.64 33.63 o -8 3 0 234.23 217.32 5.40 o -7 3 0 4208.72 4269.54 39.68 o -6 3 0 2062.05 2055.89 24.16 o -5 3 0 6545.09 6706.97 63.28 o -4 3 0 5255.30 5355.94 82.10 o -3 3 0 4.84 7.21 1.10 o -2 3 0 861.94 837.28 9.64 o -1 3 0 291.77 313.12 5.53 o 0 3 0 4872.66 4977.81 21.50 o 1 3 0 4140.92 4191.54 66.86 o 2 3 0 13.90 33.56 2.28 o 3 3 0 3583.54 3418.12 62.48 o 4 3 0 4606.24 4820.01 105.73 o 5 3 0 144.79 132.78 8.70 o 6 3 0 514.83 535.89 11.87 o 7 3 0 982.44 1016.74 21.07 o 8 3 0 149.13 140.54 6.42 o 9 3 0 900.89 885.17 31.03 o 10 3 0 41.83 41.39 6.88 o 11 3 0 292.73 218.45 91.64 o -13 4 0 983.82 904.87 49.17 o -12 4 0 48.85 40.32 6.04 o -11 4 0 1913.28 1979.29 22.82 o -10 4 0 136.90 151.70 6.26 o -9 4 0 1087.44 1182.07 13.36 o -8 4 0 483.75 538.80 8.39 o -7 4 0 1005.33 1041.95 19.82 o -6 4 0 25.14 83.55 20.88 o -5 4 0 2139.40 2276.10 30.76 o -4 4 0 2770.00 2884.02 45.18 o -3 4 0 15.09 19.35 1.70 o -2 4 0 2147.39 2382.10 54.02 o -1 4 0 1666.47 1653.40 12.49 o 0 4 0 3617.49 3694.85 21.85 o 1 4 0 106.69 117.42 3.90 o 2 4 0 531.06 550.73 9.09 o 3 4 0 1.20 5.53 2.54 o 4 4 0 649.49 654.23 13.43 o 5 4 0 89.96 80.37 5.25 o 6 4 0 574.84 622.23 12.96 o 7 4 0 2008.08 2029.09 26.99 o 8 4 0 25.58 19.93 2.97 o 9 4 0 2053.05 2131.47 49.58 o 10 4 0 1397.33 1094.05 470.45 o 11 4 0 97.16 103.99 7.39 o -13 5 0 13.10 8.56 1.61 o -12 5 0 232.51 225.43 21.71 o -11 5 0 11.08 14.31 2.75 o -10 5 0 989.51 1018.73 14.69 o -9 5 0 40.45 43.43 3.02 o -8 5 0 126.36 156.37 4.81 o -7 5 0 1171.27 1165.13 17.99 o -6 5 0 415.89 430.19 12.11 o -5 5 0 4051.68 4357.82 74.73 o -4 5 0 3543.52 3611.21 32.62 o -3 5 0 10.21 11.81 1.52 o -2 5 0 5195.27 5064.93 110.55 o -1 5 0 32.98 41.02 1.92 o 0 5 0 5487.26 5389.38 38.26 o 1 5 0 3230.54 3344.26 48.31 o 2 5 0 87.42 169.70 6.18 o 3 5 0 6183.02 6171.89 188.83 o 4 5 0 256.48 217.67 8.46 o 5 5 0 3908.90 3825.87 90.34 o 6 5 0 242.81 250.65 7.57 o 7 5 0 261.13 263.69 12.54 o 8 5 0 0.03 2.04 1.55 o 9 5 0 908.44 691.18 341.10 o 10 5 0 1.82 2.50 1.85 o -13 6 0 381.05 457.05 18.01 o -12 6 0 139.91 135.72 9.03 o -11 6 0 3003.62 3150.93 74.05 o -10 6 0 10.73 8.30 2.02 o -9 6 0 2417.30 2588.25 27.48 o -8 6 0 3915.23 4425.04 73.30 o -7 6 0 2849.25 3074.93 40.68 o -6 6 0 9097.43 9880.15 237.07 o -5 6 0 1793.82 1923.02 30.22 o -4 6 0 4203.56 4304.99 147.61 o -3 6 0 14.49 23.49 2.01 o -2 6 0 9199.37 9599.55 219.95 o -1 6 0 3040.03 3157.99 26.20 o 0 6 0 14773.79 14897.88 269.03 o 1 6 0 588.25 566.82 15.04 o 2 6 0 3397.77 3436.75 92.20 o 3 6 0 14.10 18.52 4.48 o 4 6 0 763.96 695.90 18.25 o 5 6 0 18.99 24.16 2.37 o 6 6 0 10.75 8.93 1.86 o 7 6 0 88.97 87.07 4.92 o 8 6 0 0.14 3.04 1.91 o 9 6 0 236.59 214.63 13.14 o 10 6 0 35.46 32.79 2.71 o -13 7 0 1172.38 1284.70 28.18 o -12 7 0 122.19 118.89 5.58 o -11 7 0 163.86 184.45 10.07 o -10 7 0 78.13 81.07 4.54 o -9 7 0 777.62 828.28 13.34 o -8 7 0 428.59 481.46 8.93 o -7 7 0 254.19 267.88 6.64 o -6 7 0 351.07 467.28 11.86 o -5 7 0 65.82 92.30 5.56 o -4 7 0 65.23 79.03 5.11 o -3 7 0 329.79 365.74 10.55 o -2 7 0 1351.46 1480.65 26.48 o -1 7 0 1015.00 1030.88 28.26 o 0 7 0 1938.37 1892.79 57.57 o 1 7 0 2602.98 2605.55 85.25 o 2 7 0 56.48 33.11 4.08 o 3 7 0 506.99 493.93 15.29 o 4 7 0 14.48 9.87 1.54 o 5 7 0 3209.17 3245.62 80.18 o 6 7 0 3.84 3.50 1.27 o 7 7 0 1566.73 1491.58 85.47 o 8 7 0 16.03 17.62 2.38 o 9 7 0 174.94 167.05 14.66 o -12 8 0 4.59 4.79 2.05 o -11 8 0 504.05 522.14 16.24 o -10 8 0 249.07 261.08 10.73 o -9 8 0 1287.59 1357.88 16.88 o -8 8 0 361.78 385.36 12.37 o -7 8 0 3286.04 3401.69 96.34 o -6 8 0 4167.53 4291.37 150.70 o -5 8 0 929.33 1030.07 23.44 o -4 8 0 5380.82 5445.03 182.14 o -3 8 0 589.35 700.68 21.79 o -2 8 0 6372.56 6198.93 280.24 o -1 8 0 84.03 103.10 7.27 o 0 8 0 4447.56 4528.20 376.84 o 1 8 0 18.91 16.89 4.54 o 2 8 0 2847.48 2831.76 72.70 o 3 8 0 2704.76 2680.10 71.31 o 4 8 0 2257.17 2302.79 91.70 o 5 8 0 295.45 334.23 13.34 o 6 8 0 77.37 70.80 4.34 o 7 8 0 740.80 723.96 34.32 o 8 8 0 8.61 7.08 1.33 o 9 8 0 314.57 286.04 9.41 o -12 9 0 2.70 2.12 1.14 o -11 9 0 890.48 755.93 235.28 o -10 9 0 111.23 112.70 5.06 o -9 9 0 900.31 995.44 22.21 o -8 9 0 655.28 704.91 25.68 o -7 9 0 785.44 781.38 21.09 o -6 9 0 7.32 11.40 1.60 o -5 9 0 1287.52 1294.55 41.08 o -4 9 0 532.90 549.80 19.41 o -3 9 0 91.17 85.12 5.83 o -2 9 0 128.75 111.16 7.00 o -1 9 0 665.14 738.13 42.11 o 0 9 0 51.09 65.80 3.33 o 1 9 0 111.48 109.54 3.66 o 2 9 0 382.51 394.02 13.17 o 3 9 0 36.01 36.47 2.72 o 4 9 0 0.12 0.79 1.06 o 5 9 0 1.70 1.73 0.93 o 6 9 0 136.10 135.37 6.25 o 7 9 0 173.63 185.29 12.70 o 8 9 0 6.22 1.90 0.73 o -12 10 0 14.87 15.67 2.27 o -11 10 0 136.39 112.22 30.17 o -10 10 0 35.21 40.75 3.52 o -9 10 0 3.32 4.24 1.85 o -8 10 0 315.52 348.50 12.11 o -7 10 0 941.89 999.10 52.77 o -6 10 0 417.98 455.57 20.33 o -5 10 0 195.02 213.06 7.47 o -4 10 0 2912.64 2830.14 95.02 o -3 10 0 167.70 168.80 4.88 o -2 10 0 4025.37 3926.64 72.46 o -1 10 0 333.07 331.99 9.35 o 0 10 0 1349.12 1316.56 33.10 o 1 10 0 537.60 535.94 12.94 o 2 10 0 967.62 874.62 47.69 o 3 10 0 1920.42 1820.74 95.44 o 4 10 0 1534.52 1506.92 79.62 o 5 10 0 959.92 952.30 45.90 o 6 10 0 85.71 68.87 5.26 o 7 10 0 554.35 585.22 48.40 o -11 11 0 1407.21 1202.49 335.20 o -10 11 0 105.33 118.75 6.65 o -9 11 0 182.11 217.02 8.94 o -8 11 0 880.09 961.42 29.27 o -7 11 0 531.53 575.87 13.73 o -6 11 0 1112.63 1211.44 43.47 o -5 11 0 900.36 889.86 46.86 o -4 11 0 2730.47 2829.87 108.88 o -3 11 0 446.15 427.45 10.38 o -2 11 0 2457.70 2454.08 65.11 o -1 11 0 52.12 52.48 4.33 o 0 11 0 972.94 966.61 15.52 o 1 11 0 1171.31 1237.17 27.33 o 2 11 0 52.99 62.58 4.65 o 3 11 0 800.59 785.61 36.24 o 4 11 0 355.55 329.12 15.82 o 5 11 0 560.23 582.42 25.72 o 6 11 0 185.31 158.14 18.90 o -10 12 0 369.21 385.39 11.66 o -9 12 0 1188.77 1239.74 46.39 o -8 12 0 1122.41 1227.23 61.73 o -7 12 0 108.33 133.15 6.44 o -6 12 0 759.96 812.50 36.15 o -5 12 0 0.31 3.26 1.75 o -4 12 0 412.03 460.98 11.69 o -3 12 0 40.61 41.92 3.29 o -2 12 0 16.66 29.31 4.71 o -1 12 0 19.11 21.98 2.44 o 0 12 0 0.11 1.50 1.31 o 1 12 0 450.17 458.07 10.18 o 2 12 0 1.04 2.03 1.25 o 3 12 0 523.51 526.83 13.89 o 4 12 0 3.79 6.52 1.59 o 5 12 0 194.03 201.27 24.42 o -10 13 0 250.69 242.86 18.52 o -9 13 0 319.13 350.20 29.09 o -8 13 0 552.78 563.62 34.01 o -7 13 0 65.66 65.22 3.88 o -6 13 0 692.04 710.20 13.84 o -5 13 0 6.56 9.84 2.02 o -4 13 0 1147.47 1122.56 79.47 o -3 13 0 33.62 32.50 3.32 o -2 13 0 1676.76 1717.12 39.72 o -1 13 0 370.42 371.30 11.13 o 0 13 0 1039.60 1071.41 26.29 o 1 13 0 1122.81 1165.57 45.97 o 2 13 0 48.85 55.36 3.42 o 3 13 0 1001.60 928.21 47.20 o 4 13 0 15.91 19.46 2.75 o -9 14 0 1495.12 1299.82 74.01 o -8 14 0 1829.67 1581.23 139.03 o -7 14 0 1295.98 1232.69 61.20 o -6 14 0 1939.12 1789.30 139.03 o -5 14 0 149.50 142.65 15.88 o -4 14 0 2209.33 2262.94 70.71 o -3 14 0 12.30 13.68 1.68 o -2 14 0 1225.09 1238.19 29.22 o -1 14 0 51.79 54.91 2.98 o 0 14 0 547.89 562.33 22.67 o 1 14 0 231.16 218.45 12.72 o 2 14 0 355.68 346.61 16.42 o -7 15 0 92.10 79.51 20.41 o -6 15 0 9.38 10.96 1.75 o -5 15 0 158.45 133.71 22.39 o -4 15 0 255.55 244.43 36.39 o -3 15 0 57.57 58.53 5.96 o -2 15 0 333.93 319.62 19.30 o -1 15 0 36.92 37.34 2.79 o 0 15 0 43.94 43.72 3.23 o 3 -16 1 48.89 41.77 3.93 o 4 -16 1 386.41 413.77 12.44 o 5 -16 1 106.28 117.63 6.36 o -1 -15 1 12.52 12.46 2.57 o 0 -15 1 14.60 11.93 1.63 o 1 -15 1 0.83 0.59 0.71 o 2 -15 1 81.36 76.20 3.37 o 3 -15 1 114.06 125.94 6.40 o 4 -15 1 604.46 600.35 28.90 o 5 -15 1 2.35 2.76 1.02 o 6 -15 1 1975.59 1742.96 167.31 o 7 -15 1 63.97 54.32 2.44 o 8 -15 1 551.66 252.81 12.06 o -3 -14 1 427.18 421.17 44.24 o -2 -14 1 288.65 304.67 19.69 o -1 -14 1 598.27 596.60 27.09 o 0 -14 1 956.19 977.61 36.24 o 1 -14 1 561.11 587.99 18.67 o 2 -14 1 836.26 880.76 29.88 o 3 -14 1 197.09 189.77 6.01 o 4 -14 1 1505.31 1418.30 129.10 o 5 -14 1 173.92 176.71 9.76 o 6 -14 1 2899.87 2907.33 100.58 o 7 -14 1 231.08 235.58 6.48 o 8 -14 1 1083.55 1086.51 27.93 o 9 -14 1 98.58 98.14 11.90 o -4 -13 1 1.28 0.48 0.68 o -3 -13 1 1146.17 1117.62 90.35 o -2 -13 1 45.57 41.86 4.03 o -1 -13 1 768.79 785.31 23.82 o 0 -13 1 322.37 296.28 8.03 o 1 -13 1 440.44 445.44 12.11 o 2 -13 1 401.78 416.14 12.19 o 3 -13 1 0.09 -0.29 1.15 o 4 -13 1 528.24 508.23 22.34 o 5 -13 1 0.79 1.05 1.33 o 6 -13 1 116.63 119.27 5.62 o 7 -13 1 7.17 7.09 1.61 o 8 -13 1 2.28 8.87 2.33 o 9 -13 1 22.69 22.69 2.49 o 10 -13 1 10.52 7.31 1.16 o -5 -12 1 43.16 39.70 3.38 o -4 -12 1 44.07 42.64 3.76 o -3 -12 1 341.08 342.79 14.17 o -2 -12 1 6.38 6.81 1.88 o -1 -12 1 51.96 54.98 3.75 o 0 -12 1 259.04 255.60 10.73 o 1 -12 1 21.32 26.46 2.73 o 2 -12 1 955.15 1038.36 28.68 o 3 -12 1 81.24 84.31 4.25 o 4 -12 1 966.73 974.88 21.00 o 5 -12 1 46.63 52.42 3.97 o 6 -12 1 482.07 516.38 20.70 o 7 -12 1 794.79 798.29 28.76 o 8 -12 1 304.38 327.95 14.35 o 9 -12 1 534.54 578.62 11.96 o 10 -12 1 10.71 12.79 1.75 o 11 -12 1 897.22 864.19 28.80 o -7 -11 1 223.33 178.14 6.59 o -6 -11 1 204.35 204.78 29.00 o -5 -11 1 715.48 753.08 21.16 o -4 -11 1 188.88 200.00 11.30 o -3 -11 1 871.02 833.39 81.96 o -2 -11 1 1165.22 1137.13 71.58 o -1 -11 1 1112.65 1031.91 27.18 o 0 -11 1 1601.10 1546.27 35.90 o 1 -11 1 1237.52 1175.52 43.58 o 2 -11 1 2074.73 2011.69 47.91 o 3 -11 1 269.04 249.13 8.98 o 4 -11 1 2644.33 2714.59 148.50 o 5 -11 1 50.75 50.24 3.90 o 6 -11 1 3586.13 3657.71 149.07 o 7 -11 1 395.81 435.04 15.45 o 8 -11 1 134.88 155.40 8.03 o 9 -11 1 1356.60 1485.24 31.29 o 10 -11 1 23.72 23.38 2.60 o 11 -11 1 207.54 167.80 55.96 o 12 -11 1 58.12 72.71 6.98 o -7 -10 1 641.24 663.70 18.43 o -6 -10 1 14.84 12.94 1.98 o -5 -10 1 1314.64 1299.35 67.76 o -4 -10 1 309.74 306.47 17.32 o -3 -10 1 155.09 159.74 6.36 o -2 -10 1 698.40 693.80 30.42 o -1 -10 1 1.23 4.19 1.19 o 0 -10 1 1718.29 1746.34 47.64 o 1 -10 1 102.43 107.95 5.10 o 2 -10 1 43.30 39.65 3.08 o 3 -10 1 0.33 2.56 1.27 o 4 -10 1 111.12 118.51 6.84 o 5 -10 1 111.20 117.02 5.53 o 6 -10 1 426.04 457.53 13.92 o 7 -10 1 869.63 930.93 42.43 o 8 -10 1 202.68 233.22 12.89 o 9 -10 1 687.76 726.72 20.01 o 10 -10 1 64.92 70.27 7.08 o 11 -10 1 319.47 271.81 95.19 o 12 -10 1 0.70 0.73 1.20 o -8 -9 1 6.34 4.61 0.90 o -7 -9 1 8.20 12.81 1.86 o -6 -9 1 85.45 78.02 5.34 o -5 -9 1 319.39 317.32 15.24 o -4 -9 1 601.18 607.09 26.79 o -3 -9 1 139.81 145.67 8.68 o -2 -9 1 1054.42 1025.65 34.19 o -1 -9 1 68.69 58.10 3.38 o 0 -9 1 3163.12 3062.18 251.50 o 1 -9 1 1054.88 1040.52 57.59 o 2 -9 1 2691.11 2580.96 127.29 o 3 -9 1 598.32 630.97 37.59 o 4 -9 1 3429.51 3545.46 184.31 o 5 -9 1 460.67 458.45 20.89 o 6 -9 1 6414.40 6708.10 411.27 o 7 -9 1 1617.50 1734.11 55.82 o 8 -9 1 2457.60 2804.42 107.02 o 9 -9 1 2443.86 2680.82 66.84 o 10 -9 1 1207.26 1250.52 96.07 o 11 -9 1 1947.53 2144.00 55.54 o 12 -9 1 6.66 6.01 1.98 o -9 -8 1 235.26 201.07 29.44 o -8 -8 1 155.80 158.09 9.26 o -7 -8 1 1818.16 1920.32 29.71 o -6 -8 1 1.17 0.82 1.24 o -5 -8 1 2361.11 2336.52 90.07 o -4 -8 1 35.15 26.16 2.45 o -3 -8 1 2344.67 2256.63 68.77 o -2 -8 1 620.87 556.95 40.64 o -1 -8 1 1852.06 1759.68 121.11 o 0 -8 1 2858.76 2585.00 87.90 o 1 -8 1 184.97 182.75 6.31 o 2 -8 1 6226.84 6428.43 318.86 o 3 -8 1 15.79 22.63 2.17 o 4 -8 1 2510.24 2590.22 130.95 o 5 -8 1 337.69 325.28 14.63 o 6 -8 1 42.16 59.11 3.73 o 7 -8 1 30.34 30.13 2.61 o 8 -8 1 152.34 169.22 6.58 o 9 -8 1 104.78 122.06 6.40 o 10 -8 1 7.79 14.55 2.71 o 11 -8 1 301.25 331.05 14.06 o 12 -8 1 3.38 5.55 1.68 o -9 -7 1 149.02 150.99 9.81 o -8 -7 1 219.12 232.43 9.75 o -7 -7 1 326.40 323.66 20.55 o -6 -7 1 9.58 10.03 3.20 o -5 -7 1 832.94 898.99 16.27 o -4 -7 1 381.55 390.16 12.80 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