# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' HgI + pic C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 455.50 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7109 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' _cell_length_a 14.2329 _cell_length_b 7.3321 _cell_length_c 14.9255 _cell_angle_alpha 90.000 _cell_angle_beta 109.030 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 4 0 0 113580.73 113637.64 1427.02 o 6 0 0 173096.50 171070.67 1345.82 o 8 0 0 71802.42 70808.59 1017.89 o 10 0 0 29110.55 28663.78 521.97 o 12 0 0 19267.69 19072.44 297.99 o 14 0 0 11404.26 11519.55 216.09 o 16 0 0 4362.27 4489.56 144.52 o 18 0 0 2369.95 2411.21 69.02 o 3 1 0 509.27 603.75 38.67 o 5 1 0 2853.94 2929.87 43.33 o 7 1 0 6716.05 6623.69 48.27 o 9 1 0 4050.14 4020.39 50.74 o 11 1 0 3194.48 3150.78 56.20 o 13 1 0 3609.30 3402.49 70.10 o 15 1 0 2498.20 2511.49 37.29 o 17 1 0 1283.82 1338.61 45.42 o 0 2 0 19472.27 18263.88 365.84 o 2 2 0 52981.93 49467.55 917.00 o 4 2 0 26044.02 25023.10 215.10 o 6 2 0 11868.03 11122.26 88.89 o 8 2 0 13986.91 13761.01 153.58 o 10 2 0 5098.93 5032.50 58.69 o 12 2 0 2607.19 2451.26 50.56 o 14 2 0 1921.97 1884.16 34.80 o 16 2 0 931.10 924.18 35.82 o 18 2 0 143.60 129.47 22.31 o 1 3 0 29127.03 27587.88 336.53 o 3 3 0 29619.55 29416.00 392.83 o 5 3 0 22239.23 22312.77 239.94 o 7 3 0 7345.26 7408.34 105.35 o 9 3 0 8264.16 8308.42 108.41 o 11 3 0 6340.55 6013.83 165.85 o 13 3 0 1346.65 1252.13 32.97 o 15 3 0 405.90 392.06 26.72 o 17 3 0 423.45 376.18 31.29 o 0 4 0 7942.12 8030.62 118.21 o 2 4 0 16801.90 17115.28 164.30 o 4 4 0 11399.64 11568.95 125.84 o 6 4 0 5163.59 5255.37 72.54 o 8 4 0 6860.29 7181.89 120.69 o 10 4 0 6760.97 6731.83 93.98 o 12 4 0 4192.90 4009.08 69.55 o 14 4 0 1723.60 1601.25 69.33 o 16 4 0 1206.30 1163.32 54.01 o 1 5 0 39988.03 40137.76 345.76 o 3 5 0 27869.55 27204.66 177.77 o 5 5 0 18831.20 18119.30 154.65 o 7 5 0 16727.70 16573.03 206.21 o 9 5 0 7456.67 7460.85 141.36 o 11 5 0 5549.66 5723.02 158.33 o 13 5 0 4380.07 4445.68 108.10 o 15 5 0 1677.81 1662.16 60.61 o 0 6 0 19046.28 19013.85 307.46 o 2 6 0 12986.77 12784.27 135.40 o 4 6 0 10827.98 10550.56 140.14 o 6 6 0 9820.99 9518.27 152.40 o 8 6 0 3432.12 3338.48 66.89 o 10 6 0 2126.27 2125.72 79.29 o 12 6 0 2853.39 2792.54 96.72 o 14 6 0 1408.35 1307.09 83.78 o 1 7 0 29.49 83.37 14.17 o 3 7 0 43.30 69.21 14.79 o 5 7 0 197.71 128.48 21.41 o 7 7 0 25.77 104.58 25.58 o 9 7 0 20.00 24.74 19.55 o 11 7 0 131.01 100.13 27.49 o 13 7 0 172.08 185.17 35.64 o 0 8 0 283.16 205.79 44.83 o 2 8 0 263.65 256.44 27.93 o 4 8 0 148.90 115.25 22.40 o 6 8 0 24.31 29.85 27.71 o 8 8 0 26.52 67.41 25.68 o 10 8 0 4.43 77.33 34.76 o 1 9 0 5161.06 5337.34 135.19 o 3 9 0 5023.91 5077.78 83.37 o 5 9 0 4631.45 4991.77 108.31 o 7 9 0 2708.69 2591.10 84.47 o 9 9 0 1756.90 1980.63 95.81 o 0 10 0 305.16 174.47 50.51 o 2 10 0 311.03 246.39 32.35 o 4 10 0 432.96 306.34 43.69 o -19 1 1 163.59 127.93 28.78 o -17 1 1 1314.03 1236.38 34.81 o -15 1 1 1492.41 1540.67 34.58 o -13 1 1 1957.70 2032.96 53.96 o -11 1 1 8669.82 8616.37 122.38 o -9 1 1 13832.04 13928.88 157.56 o -7 1 1 25395.53 25874.54 328.37 o -5 1 1 45408.48 46529.15 653.35 o -3 1 1 60909.82 60850.90 1649.45 o 3 1 1 53880.52 54612.21 612.16 o 5 1 1 11739.15 11645.27 96.03 o 7 1 1 12733.17 12525.17 92.52 o 9 1 1 10254.38 10443.65 110.08 o 11 1 1 4150.73 4119.12 73.02 o 13 1 1 4296.75 4082.81 48.69 o 15 1 1 1121.45 1053.53 29.11 o 17 1 1 353.59 320.90 24.42 o -18 2 1 921.84 826.58 37.03 o -16 2 1 2224.99 2208.79 43.93 o -14 2 1 3406.40 3496.82 57.62 o -12 2 1 4711.26 4937.85 95.16 o -10 2 1 6917.00 6867.18 104.58 o -8 2 1 15365.85 15731.00 185.28 o -6 2 1 27935.09 28340.46 318.78 o -4 2 1 26549.97 26903.77 310.79 o -2 2 1 12770.70 12424.73 399.98 o 0 2 1 3165.90 3031.97 120.04 o 2 2 1 33037.45 32155.80 436.43 o 4 2 1 26685.56 26576.78 188.28 o 6 2 1 7475.58 7151.66 39.81 o 8 2 1 13701.74 13743.93 148.31 o 10 2 1 12548.15 12618.52 202.82 o 12 2 1 5587.27 5523.38 97.57 o 14 2 1 2490.66 2500.80 42.46 o 16 2 1 1386.66 1345.33 38.14 o 18 2 1 582.29 522.97 38.32 o -17 3 1 1251.16 1223.47 44.49 o -15 3 1 4319.64 4426.73 72.97 o -13 3 1 8435.56 8497.97 173.70 o -11 3 1 11239.42 11375.92 200.40 o -9 3 1 29904.50 30368.79 375.85 o -7 3 1 54899.38 55817.43 517.58 o -5 3 1 77159.20 75790.80 1167.51 o -3 3 1 102243.44 96183.23 1569.97 o -1 3 1 88821.63 86899.87 1345.55 o 1 3 1 86055.19 83631.35 906.56 o 3 3 1 108257.27 106874.72 425.00 o 5 3 1 81844.73 83155.56 675.72 o 7 3 1 36564.91 36839.82 318.21 o 9 3 1 35198.04 36032.91 518.75 o 11 3 1 21991.14 22306.79 473.73 o 13 3 1 4716.21 4955.20 126.86 o 15 3 1 3179.66 3360.04 78.29 o 17 3 1 1672.09 1650.88 79.91 o -16 4 1 177.75 136.11 26.66 o -14 4 1 512.92 487.71 30.12 o -12 4 1 760.60 769.98 40.79 o -10 4 1 2098.47 2100.53 34.93 o -8 4 1 1320.43 1284.80 50.19 o -6 4 1 701.78 688.93 22.41 o -4 4 1 3823.35 3866.73 36.73 o -2 4 1 588.46 541.72 11.33 o 0 4 1 613.82 646.39 15.62 o 2 4 1 303.44 430.86 28.22 o 4 4 1 536.65 463.79 13.27 o 6 4 1 551.32 560.14 18.16 o 8 4 1 849.30 852.16 32.23 o 10 4 1 2701.68 2689.66 40.09 o 12 4 1 772.25 787.65 37.74 o 14 4 1 363.29 378.44 32.90 o 16 4 1 577.95 570.12 42.75 o -15 5 1 1.30 52.33 21.55 o -13 5 1 366.28 412.18 47.53 o -11 5 1 2288.88 2149.97 70.67 o -9 5 1 1981.63 1893.17 48.91 o -7 5 1 3573.83 3338.13 37.43 o -5 5 1 12930.16 12552.67 91.41 o -3 5 1 14266.47 13788.79 136.53 o -1 5 1 8123.92 7692.91 83.36 o 1 5 1 11773.56 10778.46 120.76 o 3 5 1 9252.72 8339.52 94.96 o 5 5 1 3206.33 2828.64 54.84 o 7 5 1 4535.67 4342.64 90.21 o 9 5 1 3429.04 3286.02 82.83 o 11 5 1 628.91 576.08 37.26 o 13 5 1 194.73 162.51 24.64 o 15 5 1 91.80 82.68 28.68 o -14 6 1 1572.74 1672.25 62.16 o -12 6 1 1466.46 1490.20 63.16 o -10 6 1 6028.52 6110.47 178.89 o -8 6 1 12220.01 12467.83 266.33 o -6 6 1 12222.01 12446.92 185.61 o -4 6 1 19376.78 19581.13 183.51 o -2 6 1 25937.02 26550.34 281.34 o 0 6 1 25930.56 26301.52 331.38 o 2 6 1 18271.27 18579.51 158.89 o 4 6 1 18335.44 18913.79 100.26 o 6 6 1 13554.96 13703.75 180.08 o 8 6 1 5304.82 5304.11 87.39 o 10 6 1 3813.83 3885.07 148.26 o 12 6 1 2361.89 2331.60 84.56 o 14 6 1 1322.57 1285.95 64.06 o -13 7 1 781.72 690.93 54.64 o -11 7 1 1231.19 1232.20 64.46 o -9 7 1 2553.19 2506.98 60.22 o -7 7 1 2186.59 2179.37 64.79 o -5 7 1 2059.93 2083.77 62.93 o -3 7 1 2315.96 2506.70 71.74 o -1 7 1 1910.84 2053.39 51.71 o 1 7 1 1798.65 1965.98 33.83 o 3 7 1 1351.68 1461.28 44.75 o 5 7 1 1514.71 1584.22 53.63 o 7 7 1 2179.33 2147.88 64.04 o 9 7 1 1982.89 1920.97 65.83 o 11 7 1 1032.71 981.57 50.68 o 13 7 1 942.26 868.48 48.43 o -12 8 1 1999.33 1922.44 147.21 o -10 8 1 3781.98 3865.38 92.43 o -8 8 1 6480.27 6697.78 183.21 o -6 8 1 8210.54 8119.13 142.03 o -4 8 1 10868.16 11089.29 247.66 o -2 8 1 15646.65 16788.23 275.74 o 0 8 1 14276.54 14853.97 576.62 o 2 8 1 12310.37 12273.23 272.03 o 4 8 1 10940.48 11295.98 187.52 o 6 8 1 9508.17 9832.00 420.08 o 8 8 1 7888.24 8689.55 181.34 o 10 8 1 3853.83 4044.19 219.07 o -9 9 1 471.97 444.81 53.18 o -7 9 1 416.13 346.87 39.90 o -5 9 1 203.50 195.06 29.38 o -3 9 1 602.32 528.64 65.51 o -1 9 1 669.88 608.67 37.26 o 1 9 1 105.35 82.24 20.23 o 3 9 1 165.91 83.00 35.04 o 5 9 1 492.71 493.33 56.56 o 7 9 1 570.87 602.04 84.33 o -4 10 1 113.10 69.61 32.17 o -2 10 1 104.42 70.58 24.34 o 0 10 1 56.34 37.59 19.99 o 2 10 1 6.79 39.77 22.70 o 4 10 1 11.07 46.55 25.16 o -18 0 2 1983.17 2061.92 76.45 o -16 0 2 4818.41 4855.05 106.10 o -14 0 2 10959.38 10452.84 292.96 o -12 0 2 22073.32 21762.35 330.28 o -10 0 2 54101.19 54752.18 1162.06 o -8 0 2 53177.16 53109.23 803.71 o -6 0 2 42003.64 39794.44 608.32 o -4 0 2 207483.48 199309.86 7144.15 o 2 0 2 198891.91 192624.17 1319.87 o 4 0 2 165809.84 163383.23 2294.96 o 6 0 2 111006.04 113814.15 706.30 o 8 0 2 46582.47 46486.95 237.80 o 10 0 2 22727.47 23053.23 207.95 o 12 0 2 14028.29 14421.92 252.58 o 14 0 2 8100.84 8094.15 165.91 o 16 0 2 4053.05 4165.64 86.74 o 18 0 2 1367.65 1354.30 63.04 o -19 1 2 319.95 376.81 35.54 o -17 1 2 1288.18 1299.00 40.52 o -15 1 2 1790.91 1787.17 36.32 o -13 1 2 2742.47 2637.06 53.03 o -11 1 2 5486.22 5626.71 65.37 o -9 1 2 5913.64 5987.53 75.12 o -7 1 2 1000.74 904.77 15.59 o -5 1 2 844.97 847.41 26.38 o -3 1 2 3720.12 3624.98 61.72 o 1 1 2 4502.84 4108.12 185.91 o 3 1 2 1183.51 1198.45 15.73 o 5 1 2 13338.05 13670.26 76.67 o 7 1 2 8122.83 8368.77 59.42 o 9 1 2 655.59 670.59 18.92 o 11 1 2 1408.24 1429.24 24.75 o 13 1 2 3098.97 3102.04 63.10 o 15 1 2 1518.53 1479.26 46.65 o 17 1 2 677.63 609.05 32.34 o -18 2 2 308.27 267.76 27.71 o -16 2 2 985.78 988.71 33.81 o -14 2 2 823.31 842.42 30.45 o -12 2 2 4015.38 4237.55 73.53 o -10 2 2 8278.98 8284.62 116.01 o -8 2 2 15908.61 15909.83 253.24 o -6 2 2 32585.05 33802.26 396.10 o -4 2 2 19223.61 18822.19 200.73 o -2 2 2 74068.09 73139.48 1562.58 o 0 2 2 126073.48 127055.87 1814.53 o 2 2 2 32176.91 31953.47 338.81 o 4 2 2 36465.85 35808.81 251.62 o 6 2 2 34652.09 34336.99 176.08 o 8 2 2 8047.56 7746.27 70.59 o 10 2 2 1622.34 1554.49 44.73 o 12 2 2 3099.61 3046.12 43.55 o 14 2 2 1461.75 1352.40 33.96 o 16 2 2 77.57 66.67 16.89 o -17 3 2 52.97 61.31 21.39 o -15 3 2 393.66 373.91 30.53 o -13 3 2 2056.78 2039.72 57.77 o -11 3 2 1828.15 1793.75 34.22 o -9 3 2 3317.21 3315.59 73.72 o -7 3 2 9506.05 9282.24 116.88 o -5 3 2 20442.28 20700.75 229.29 o -3 3 2 23683.00 23228.51 324.30 o -1 3 2 20298.08 20033.31 200.73 o 1 3 2 33350.74 33044.14 420.82 o 3 3 2 13588.36 12953.48 120.45 o 5 3 2 10981.51 10589.14 81.94 o 7 3 2 11625.12 11434.58 117.52 o 9 3 2 3590.92 3591.29 48.10 o 11 3 2 1184.43 1266.82 39.80 o 13 3 2 630.56 634.37 28.62 o 15 3 2 660.03 627.03 34.54 o 17 3 2 212.06 148.53 29.44 o -16 4 2 700.38 624.68 36.41 o -14 4 2 1740.49 1704.11 43.12 o -12 4 2 5323.13 5347.50 85.52 o -10 4 2 2760.26 2808.06 42.12 o -8 4 2 3115.00 3111.66 55.69 o -6 4 2 14530.50 14707.12 208.61 o -4 4 2 8472.67 8485.06 94.44 o -2 4 2 7784.38 8158.56 80.83 o 0 4 2 20755.04 20761.24 178.41 o 2 4 2 10966.38 11038.35 119.00 o 4 4 2 7043.37 7064.29 63.44 o 6 4 2 10679.27 10780.37 101.21 o 8 4 2 5757.33 5771.73 81.70 o 10 4 2 1575.76 1615.05 46.79 o 12 4 2 1908.51 1960.41 48.72 o 14 4 2 1692.05 1605.41 53.45 o 16 4 2 696.34 621.45 42.15 o -17 5 2 1427.40 1467.84 88.99 o -15 5 2 2457.58 2468.80 66.09 o -13 5 2 5497.69 5729.21 130.93 o -11 5 2 11430.36 12185.23 181.66 o -9 5 2 9084.19 9178.16 129.65 o -7 5 2 15578.47 15695.93 190.44 o -5 5 2 25708.35 25331.51 178.69 o -3 5 2 20483.19 20074.95 156.81 o -1 5 2 27255.60 26789.25 181.32 o 1 5 2 32431.91 32380.40 184.43 o 3 5 2 32508.96 32706.68 338.92 o 5 5 2 20625.56 20496.10 212.21 o 7 5 2 14513.92 14460.97 223.86 o 9 5 2 10185.26 10214.70 233.75 o 11 5 2 5092.52 5277.10 192.61 o 13 5 2 3567.32 3598.81 138.68 o 15 5 2 1737.33 1801.36 75.17 o -14 6 2 2053.22 1952.17 136.07 o -12 6 2 3234.18 3172.90 104.51 o -10 6 2 6720.85 6749.28 120.48 o -8 6 2 8181.52 8141.65 110.90 o -6 6 2 8291.36 8202.72 96.62 o -4 6 2 10543.74 10455.64 101.27 o -2 6 2 12525.56 12393.83 112.60 o 0 6 2 15837.80 16379.46 115.40 o 2 6 2 19433.39 20151.13 353.91 o 4 6 2 13082.75 13021.50 201.39 o 6 6 2 7868.93 7856.03 142.20 o 8 6 2 6527.79 6572.07 120.46 o 10 6 2 3856.38 3808.19 105.05 o 12 6 2 2105.37 2012.08 88.29 o 14 6 2 1269.68 1104.37 51.01 o -13 7 2 105.56 96.96 28.27 o -11 7 2 78.40 87.21 43.35 o -9 7 2 513.97 491.26 58.88 o -7 7 2 243.91 221.38 25.34 o -5 7 2 27.34 51.82 12.98 o -3 7 2 55.11 44.16 13.15 o -1 7 2 292.84 211.08 21.50 o 1 7 2 1019.58 849.97 38.24 o 3 7 2 258.66 161.74 18.49 o 5 7 2 153.29 135.05 24.49 o 7 7 2 150.96 129.78 27.56 o 9 7 2 26.71 58.63 21.58 o 11 7 2 78.82 56.87 23.31 o 13 7 2 62.63 37.33 22.95 o -12 8 2 7.91 48.91 26.51 o -10 8 2 7.26 66.50 23.16 o -8 8 2 10.55 55.00 21.84 o -6 8 2 11.05 55.15 19.45 o -4 8 2 23.19 55.10 22.19 o -2 8 2 82.87 97.91 20.32 o 0 8 2 269.48 162.49 23.36 o 2 8 2 201.61 145.02 22.24 o 4 8 2 112.02 118.19 23.12 o 6 8 2 36.14 65.67 25.83 o 8 8 2 37.03 92.20 31.54 o 10 8 2 15.81 112.39 36.84 o -9 9 2 2377.56 2189.28 130.39 o -7 9 2 4056.33 3842.78 90.72 o -5 9 2 5889.00 6055.36 221.13 o -3 9 2 6364.98 6752.52 230.30 o -1 9 2 7110.65 7551.75 272.87 o 1 9 2 8401.55 9160.16 384.76 o 3 9 2 5907.86 6296.52 111.05 o 5 9 2 3993.57 4071.47 94.53 o 7 9 2 3231.23 3317.36 122.80 o -4 10 2 408.40 300.29 47.96 o -2 10 2 215.08 219.85 29.34 o 0 10 2 529.17 513.97 57.88 o 2 10 2 706.68 645.99 51.56 o -19 1 3 936.61 946.65 46.65 o -17 1 3 646.61 608.57 31.83 o -15 1 3 3056.27 2935.25 60.86 o -13 1 3 4434.13 4378.61 74.83 o -11 1 3 4380.30 4333.19 65.52 o -9 1 3 11341.69 11278.99 142.31 o -7 1 3 35008.21 37084.34 430.77 o -5 1 3 25138.66 25165.33 194.79 o -3 1 3 25462.64 26509.97 289.11 o -1 1 3 145636.42 136976.39 5489.22 o 1 1 3 52708.03 53483.39 475.75 o 3 1 3 33942.25 34463.56 184.60 o 5 1 3 33322.81 34632.50 187.89 o 7 1 3 14023.42 14079.08 81.31 o 9 1 3 16199.90 16241.81 117.73 o 11 1 3 7598.62 7441.57 55.81 o 13 1 3 1718.64 1748.79 33.16 o 15 1 3 1393.26 1347.80 54.22 o 17 1 3 840.39 821.18 32.73 o -18 2 3 1518.92 1528.11 45.97 o -16 2 3 2533.44 2614.06 57.90 o -14 2 3 4766.51 4801.84 95.62 o -12 2 3 5976.99 6095.60 84.85 o -10 2 3 11259.24 11266.43 169.38 o -8 2 3 21178.93 21871.12 262.62 o -6 2 3 24074.25 25222.97 396.19 o -4 2 3 23974.44 25281.33 327.46 o -2 2 3 58541.20 59572.24 1188.58 o 0 2 3 44256.24 46750.57 750.66 o 2 2 3 14054.58 13873.02 103.50 o 4 2 3 17009.13 17026.99 101.59 o 6 2 3 10731.03 10625.62 69.60 o 8 2 3 12949.59 12910.33 98.55 o 10 2 3 13063.41 13299.67 212.01 o 12 2 3 5176.16 5048.32 91.37 o 14 2 3 2791.75 2695.33 38.53 o 16 2 3 2012.35 1931.56 50.38 o -17 3 3 2329.35 2430.00 88.11 o -15 3 3 4356.42 4489.48 80.31 o -13 3 3 9159.17 9321.87 139.22 o -11 3 3 15002.42 15038.60 253.27 o -9 3 3 32051.47 33701.03 666.71 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