# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Hg3(SO4)O2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 645.10 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.7059 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 'y, x, -z' '-x, -x+y, -z+1/3' 'x-y, -y, -z+2/3' _cell_length_a 7.0429 _cell_length_b 7.0429 _cell_length_c 10.0166 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 0 1 0 8784.35 8301.86 158.01 o 1 1 0 1135.16 1973.32 744.68 o -1 2 0 1364.32 2105.36 134.70 o 0 2 0 12566.44 11562.27 274.08 o 1 2 0 26894.47 29550.06 433.20 o 2 2 0 223928.95 235118.25 7687.90 o -1 3 0 27173.64 28552.87 508.43 o 0 3 0 846.61 1082.58 69.27 o 1 3 0 10454.32 11218.66 179.11 o 2 3 0 641.15 751.26 95.87 o 3 3 0 4920.06 4968.52 261.57 o -2 4 0 221710.77 226763.66 4329.20 o -1 4 0 10700.27 11220.88 115.34 o 0 4 0 39941.86 41510.48 838.08 o 1 4 0 1275.77 1318.17 71.85 o 2 4 0 20399.84 20643.58 467.71 o 3 4 0 8737.83 8350.10 147.01 o 4 4 0 32444.13 30419.41 621.68 o -2 5 0 753.96 821.43 51.22 o -1 5 0 1340.86 1369.57 68.76 o 0 5 0 11814.17 11899.64 322.03 o 1 5 0 9857.54 9917.50 375.18 o 2 5 0 114.56 70.38 74.58 o 3 5 0 3121.80 3253.02 165.06 o 4 5 0 264.66 190.05 140.06 o -3 6 0 4229.72 4068.86 282.12 o -2 6 0 20509.72 20578.74 347.39 o -1 6 0 10069.39 10167.17 232.03 o 0 6 0 55955.32 55299.54 1462.40 o 1 6 0 1427.68 1370.71 100.53 o 2 6 0 33196.04 34116.70 1925.29 o 3 6 0 963.57 1223.62 169.27 o -3 7 0 8808.79 8743.48 161.27 o -2 7 0 112.97 134.74 69.30 o -1 7 0 1668.66 1605.26 103.37 o 0 7 0 105.34 123.91 82.16 o 1 7 0 4950.78 4950.43 195.15 o 2 7 0 2919.96 3290.23 234.39 o -4 8 0 31913.13 31430.00 627.81 o -3 8 0 3154.95 3192.20 152.06 o -2 8 0 33378.37 33642.78 535.00 o -1 8 0 4609.67 4590.86 189.64 o 0 8 0 2556.74 2637.03 174.18 o 1 8 0 3864.69 3375.38 409.81 o -4 9 0 338.02 266.83 113.33 o -3 9 0 996.90 1002.29 123.91 o -2 9 0 2908.56 3015.99 192.61 o -1 9 0 3605.81 3788.02 389.87 o -1 1 1 21295.48 20745.04 493.54 o 0 1 1 3070.33 3643.69 227.99 o 1 1 1 5932.34 6044.99 274.85 o -3 2 1 13415.81 13581.89 359.11 o -2 2 1 364185.97 360167.72 7203.22 o -1 2 1 5559.85 5598.26 64.96 o 0 2 1 21604.26 20855.58 276.52 o 1 2 1 1935.63 2326.73 155.03 o 2 2 1 23796.18 23604.15 467.11 o -5 3 1 17545.16 18271.27 333.50 o -4 3 1 4390.27 4678.55 115.77 o -3 3 1 23.27 93.72 43.92 o -2 3 1 13627.31 13624.64 354.23 o -1 3 1 1698.95 1940.49 112.62 o 0 3 1 14049.82 14943.31 140.77 o 1 3 1 22160.13 22475.11 553.57 o 2 3 1 1225.24 1242.65 64.84 o 3 3 1 2850.50 2981.11 110.64 o -7 4 1 1216.62 1438.84 110.71 o -6 4 1 79993.06 81340.80 1344.05 o -5 4 1 8977.25 9440.83 295.64 o -4 4 1 16138.01 15553.17 297.24 o -3 4 1 4407.28 4694.75 75.49 o -2 4 1 23552.24 23330.56 411.89 o -1 4 1 22536.51 23118.99 444.36 o 0 4 1 143942.92 148913.05 2437.68 o 1 4 1 289.57 332.78 46.84 o 2 4 1 37810.79 38671.12 691.31 o 3 4 1 623.34 581.88 70.30 o 4 4 1 22803.71 23155.61 653.86 o -9 5 1 5124.72 5155.34 248.55 o -8 5 1 7118.97 7632.57 218.48 o -7 5 1 423.43 402.80 80.47 o -6 5 1 7658.19 7479.91 426.54 o -5 5 1 9.15 -6.80 53.48 o -4 5 1 9412.89 9289.12 197.71 o -3 5 1 17777.95 18524.35 212.78 o -2 5 1 1206.21 1244.29 61.26 o -1 5 1 334.96 453.11 50.78 o 0 5 1 1192.70 1330.42 81.19 o 1 5 1 4262.38 4352.18 185.27 o 2 5 1 4526.08 4561.96 281.21 o 3 5 1 6389.91 6529.82 350.12 o 4 5 1 250.74 258.01 123.36 o -9 6 1 3669.98 3437.57 225.69 o -8 6 1 8474.63 8441.75 257.31 o -7 6 1 2639.82 2469.07 125.09 o -6 6 1 45913.44 46884.87 1057.92 o -5 6 1 7393.91 7475.96 192.60 o -4 6 1 79214.82 79913.00 1206.77 o -3 6 1 2753.61 2949.53 97.31 o -2 6 1 38218.75 38886.66 936.43 o -1 6 1 3942.86 3787.42 110.56 o 0 6 1 9687.33 8977.63 247.70 o 1 6 1 10065.21 9887.96 336.77 o 2 6 1 22634.46 22779.45 1404.86 o 3 6 1 705.09 742.27 136.79 o -9 7 1 814.41 745.06 162.61 o -8 7 1 3331.74 3105.39 181.51 o -7 7 1 5620.17 5408.77 167.47 o -6 7 1 2640.81 2608.37 147.04 o -5 7 1 374.77 383.08 76.28 o -4 7 1 1479.89 1574.96 77.96 o -3 7 1 638.88 602.12 98.84 o -2 7 1 4674.56 4879.27 155.42 o -1 7 1 9741.98 9578.65 189.19 o 0 7 1 6.99 77.32 92.20 o 1 7 1 1052.10 974.11 140.95 o 2 7 1 27.07 -13.16 123.87 o -9 8 1 1511.83 1498.44 487.04 o -8 8 1 12930.99 12463.34 453.47 o -7 8 1 3391.78 3097.75 154.46 o -6 8 1 8810.49 8602.33 267.32 o -5 8 1 6885.88 7029.73 270.27 o -4 8 1 22832.13 23475.11 239.21 o -3 8 1 6699.47 6847.13 184.26 o -2 8 1 22202.52 21114.70 784.40 o -1 8 1 993.29 1036.25 133.16 o 0 8 1 30298.25 31005.26 722.94 o 1 8 1 2378.61 1684.86 391.84 o -8 9 1 1672.67 1867.67 340.58 o -7 9 1 831.75 717.67 126.53 o -6 9 1 3802.30 3751.75 185.11 o -5 9 1 5168.27 4890.41 198.32 o -4 9 1 201.72 260.91 103.91 o -3 9 1 790.74 884.89 143.68 o -2 9 1 38.70 118.21 127.27 o -1 9 1 2393.77 2636.64 756.08 o -1 1 2 2412.17 3355.98 223.91 o 0 1 2 2674.92 2534.69 118.08 o 1 1 2 15372.75 14773.59 401.38 o -3 2 2 6749.45 6955.82 163.42 o -2 2 2 10622.88 10003.65 145.69 o -1 2 2 15113.63 14698.21 263.11 o 0 2 2 273860.69 275286.56 1938.01 o 1 2 2 484.11 617.63 37.71 o 2 2 2 26765.18 27342.77 789.43 o -5 3 2 318.29 357.81 78.51 o -4 3 2 5540.08 5738.16 116.31 o -3 3 2 18422.68 19612.17 226.38 o -2 3 2 7003.87 7100.25 169.72 o -1 3 2 595.25 656.15 40.28 o 0 3 2 12007.29 11643.56 149.38 o 1 3 2 4592.58 4679.38 104.40 o 2 3 2 8620.18 8739.42 237.97 o 3 3 2 11555.51 11840.80 295.16 o -7 4 2 1049.32 1145.56 93.43 o -6 4 2 35272.61 35792.40 875.54 o -5 4 2 7001.46 7476.66 260.37 o -4 4 2 133760.23 138853.53 2055.06 o -3 4 2 5422.83 5798.61 98.87 o -2 4 2 27326.67 27187.12 299.12 o -1 4 2 4813.65 4929.66 90.12 o 0 4 2 13420.46 12343.28 357.37 o 1 4 2 15846.79 15746.71 331.87 o 2 4 2 70934.98 73205.32 1448.19 o 3 4 2 509.32 504.21 80.54 o 4 4 2 22840.09 23659.14 467.09 o -9 5 2 1120.64 1092.92 149.37 o -8 5 2 1819.81 1836.33 152.61 o -7 5 2 6047.17 5899.44 172.78 o -6 5 2 5195.20 5054.09 163.35 o -5 5 2 667.84 648.52 70.63 o -4 5 2 7663.43 7732.11 240.19 o -3 5 2 257.18 256.93 44.60 o -2 5 2 8873.22 8857.78 123.56 o -1 5 2 16382.77 16196.08 360.27 o 0 5 2 716.60 802.62 64.43 o 1 5 2 523.49 479.96 85.86 o 2 5 2 768.10 681.19 103.48 o 3 5 2 6207.25 6692.31 309.17 o 4 5 2 3896.52 3909.86 261.40 o -9 6 2 1266.86 1088.25 162.07 o -8 6 2 20687.86 20830.66 757.58 o -7 6 2 5890.00 5774.46 166.17 o -6 6 2 9408.63 8836.19 565.51 o -5 6 2 5116.77 5064.84 144.65 o -4 6 2 35778.99 36945.67 515.40 o -3 6 2 11369.36 11562.22 187.44 o -2 6 2 70284.84 70348.16 836.44 o -1 6 2 487.89 604.12 66.76 o 0 6 2 43597.33 45724.05 1417.85 o 1 6 2 2056.21 2122.65 140.93 o 2 6 2 7489.12 7326.90 283.68 o 3 6 2 4820.80 4767.59 229.72 o -9 7 2 1169.58 1266.85 156.20 o -8 7 2 2985.73 3039.34 192.55 o -7 7 2 623.29 575.63 95.21 o -6 7 2 5720.24 5449.16 157.51 o -5 7 2 6190.02 5989.21 196.84 o -4 7 2 958.01 840.58 75.25 o -3 7 2 461.29 463.53 72.15 o -2 7 2 911.22 1002.54 82.44 o -1 7 2 2046.59 2112.09 169.21 o 0 7 2 3991.19 3873.08 201.06 o 1 7 2 6083.68 6352.19 221.77 o 2 7 2 39.61 140.87 138.49 o -9 8 2 2662.12 2598.08 602.67 o -8 8 2 29183.76 29205.45 819.34 o -7 8 2 2807.67 2959.62 157.40 o -6 8 2 20426.39 19197.82 437.09 o -5 8 2 1854.99 1781.41 126.59 o -4 8 2 22927.20 23175.48 341.90 o -3 8 2 6020.21 6287.02 180.46 o -2 8 2 7741.17 7833.51 467.88 o -1 8 2 6263.58 6046.59 220.14 o 0 8 2 10874.73 9785.60 525.51 o 1 8 2 1286.13 1211.80 960.94 o -8 9 2 2674.31 2968.17 272.98 o -7 9 2 1102.60 914.14 137.59 o -6 9 2 1382.59 1290.61 135.02 o -5 9 2 1091.74 959.63 129.73 o -4 9 2 4056.24 4237.19 182.32 o -3 9 2 4910.77 4986.19 227.32 o -2 9 2 11.94 -45.48 130.28 o -1 9 2 1335.58 981.99 816.47 o 0 0 3 416153.25 402251.47 23567.00 o -1 1 3 40.96 120.08 29.30 o 0 1 3 25792.65 25826.93 753.88 o 1 1 3 3494.40 3795.28 102.82 o -3 2 3 5023.92 5287.31 174.80 o -2 2 3 8336.69 7395.68 196.39 o -1 2 3 3465.25 3682.97 116.79 o 0 2 3 8541.07 7213.62 353.52 o 1 2 3 31079.81 30151.17 1108.76 o 2 2 3 171286.31 172039.53 4640.47 o -5 3 3 1120.00 1407.24 63.16 o -4 3 3 16217.20 15979.69 181.84 o -3 3 3 9.74 73.53 29.41 o -2 3 3 5184.94 5249.19 129.53 o -1 3 3 31516.29 32212.45 421.98 o 0 3 3 4307.32 4208.11 95.92 o 1 3 3 1446.88 1540.18 63.03 o 2 3 3 6863.46 7071.71 153.01 o 3 3 3 4194.04 4256.79 131.01 o -7 4 3 7126.61 7171.04 218.75 o -6 4 3 17932.40 17402.59 417.43 o -5 4 3 2293.54 2316.94 97.82 o -4 4 3 34400.89 33746.40 613.90 o -3 4 3 15795.03 15611.39 350.35 o -2 4 3 170678.84 171050.98 2576.53 o -1 4 3 1391.15 1487.87 64.02 o 0 4 3 35208.63 36279.03 308.08 o 1 4 3 1021.72 1095.83 98.03 o 2 4 3 14826.95 15238.66 430.28 o 3 4 3 9202.82 9733.70 189.81 o 4 4 3 25996.51 25777.74 500.21 o -9 5 3 1574.18 1290.21 218.80 o -8 5 3 6189.46 6043.34 266.29 o -7 5 3 968.57 911.23 117.65 o -6 5 3 4218.43 4147.10 146.62 o -5 5 3 10530.14 10728.43 275.33 o -4 5 3 2245.18 2142.76 76.76 o -3 5 3 987.30 1099.76 62.32 o -2 5 3 7181.25 7004.74 154.23 o -1 5 3 1090.06 1084.16 66.49 o 0 5 3 7651.18 7656.08 164.63 o 1 5 3 14397.45 14577.20 245.59 o 2 5 3 465.73 455.97 98.70 o 3 5 3 812.44 744.60 124.48 o 4 5 3 991.12 859.99 151.47 o -9 6 3 890.42 885.52 163.71 o -8 6 3 25466.55 25950.06 668.31 o -7 6 3 4466.69 4310.01 195.07 o -6 6 3 42840.09 40916.44 775.05 o -5 6 3 4554.42 4546.96 134.06 o -4 6 3 18029.18 17365.13 357.19 o -3 6 3 3883.72 3766.17 108.16 o -2 6 3 15305.86 15333.53 387.21 o -1 6 3 14316.98 14308.38 212.95 o 0 6 3 48234.23 46817.63 2012.21 o 1 6 3 768.15 684.23 162.57 o 2 6 3 30943.20 31859.59 1322.05 o 3 6 3 1313.70 1464.35 160.81 o -9 7 3 1332.87 1301.82 170.14 o -8 7 3 4493.43 4287.91 312.10 o -7 7 3 2545.92 2197.57 134.54 o -6 7 3 4755.96 4860.35 220.84 o -5 7 3 960.56 920.61 93.78 o -4 7 3 7052.40 6746.52 147.83 o -3 7 3 9389.99 8899.80 186.94 o -2 7 3 404.14 370.04 85.57 o -1 7 3 828.38 1082.55 126.77 o 0 7 3 577.23 620.22 121.20 o 1 7 3 3191.71 3251.41 268.24 o 2 7 3 3376.39 3293.74 209.73 o -8 8 3 3300.43 3285.80 204.08 o -7 8 3 4251.73 3839.52 276.55 o -6 8 3 25624.76 26318.44 349.84 o -5 8 3 6253.09 6257.21 190.25 o -4 8 3 25573.65 25773.42 663.16 o -3 8 3 741.55 686.39 113.24 o -2 8 3 30993.29 32220.28 1101.73 o -1 8 3 2967.81 3044.14 188.62 o 0 8 3 1373.40 1543.80 168.68 o -7 9 3 1380.50 1112.98 145.57 o -6 9 3 920.15 959.62 139.87 o -5 9 3 1494.94 1409.70 163.35 o -4 9 3 1119.25 1157.73 130.82 o -3 9 3 1383.49 1642.62 176.08 o -2 9 3 3426.98 3442.23 217.61 o -1 1 4 54862.07 54518.23 1037.67 o 0 1 4 6581.78 6330.37 304.16 o 1 1 4 288.69 331.27 48.44 o -3 2 4 22589.46 22434.76 474.63 o -2 2 4 258227.83 250849.33 3768.31 o -1 2 4 204.38 307.97 54.11 o 0 2 4 13657.50 13575.77 308.48 o 1 2 4 177.47 205.01 49.12 o 2 2 4 18192.28 16787.31 498.55 o -5 3 4 19606.50 20112.62 295.31 o -4 3 4 2322.45 2256.83 86.92 o -3 3 4 6760.97 6590.86 116.80 o -2 3 4 22273.44 20770.86 207.59 o -1 3 4 81.37 178.68 37.11 o 0 3 4 2128.33 2044.02 102.84 o 1 3 4 29462.20 29675.57 641.00 o 2 3 4 3016.61 3058.77 114.04 o 3 3 4 261.07 342.54 74.52 o -7 4 4 4834.54 4920.85 156.30 o -6 4 4 56032.41 56862.37 899.39 o -5 4 4 3020.20 2970.08 109.44 o -4 4 4 11195.84 10433.11 245.64 o -3 4 4 2359.53 2297.19 66.98 o -2 4 4 17915.62 16969.91 349.05 o -1 4 4 29526.94 30053.98 597.01 o 0 4 4 112625.02 119513.15 2029.00 o 1 4 4 1648.20 1832.68 97.80 o 2 4 4 27455.66 27890.08 424.93 o 3 4 4 1099.96 1214.57 101.92 o 4 4 4 14613.01 15512.48 398.01 o -9 5 4 3750.10 3582.16 293.29 o -8 5 4 5145.59 4877.00 236.15 o -7 5 4 4528.82 4425.63 202.84 o -6 5 4 13520.57 14067.73 405.66 o -5 5 4 321.85 370.66 60.52 o -4 5 4 3015.15 3002.11 90.65 o -3 5 4 19661.17 19251.54 329.64 o -2 5 4 2779.98 2806.78 111.07 o -1 5 4 1530.86 1701.54 100.44 o 0 5 4 4817.47 4708.27 155.70 o 1 5 4 2345.14 2507.27 146.62 o 2 5 4 3663.09 3740.71 180.35 o 3 5 4 9727.26 10001.31 470.17 o 4 5 4 453.08 508.05 152.28 o -9 6 4 2628.47 2579.41 202.34 o -8 6 4 7186.19 7145.56 239.72 o -7 6 4 2327.59 2219.67 134.92 o -6 6 4 31698.25 31296.35 571.06 o -5 6 4 13338.94 13282.36 294.30 o -4 6 4 55549.95 55233.39 994.37 o -3 6 4 278.64 360.87 62.86 o -2 6 4 27439.41 27875.60 570.10 o -1 6 4 2032.22 2000.46 118.61 o 0 6 4 5527.50 5580.50 347.11 o 1 6 4 11423.72 11358.86 390.55 o 2 6 4 17852.03 17625.24 544.34 o 3 6 4 1748.62 1617.12 175.59 o -9 7 4 2025.02 2181.53 366.99 o -8 7 4 1199.44 1517.09 203.41 o -7 7 4 3672.35 3583.12 188.55 o -6 7 4 2370.33 2236.00 197.99 o -5 7 4 4402.07 4382.96 167.77 o -4 7 4 5104.57 5057.69 170.55 o -3 7 4 1123.34 1116.32 105.27 o -2 7 4 3819.46 3927.20 156.13 o -1 7 4 11250.92 11355.02 263.66 o 0 7 4 575.27 722.62 130.15 o 1 7 4 1188.98 1221.39 154.64 o 2 7 4 671.41 620.35 327.47 o -8 8 4 9846.96 9222.27 797.34 o -7 8 4 1284.27 1120.20 137.45 o -6 8 4 7308.03 7613.56 219.95 o -5 8 4 4928.35 4696.35 199.03 o -4 8 4 14755.92 15036.13 260.20 o -3 8 4 10276.14 9762.37 245.88 o -2 8 4 17423.68 17540.22 367.45 o -1 8 4 1153.33 921.47 179.82 o 0 8 4 24380.01 25277.97 824.92 o -7 9 4 2076.06 2025.99 477.05 o -6 9 4 2682.84 2638.26 214.46 o -5 9 4 3716.48 3701.04 222.45 o -4 9 4 398.71 335.82 129.71 o -3 9 4 1673.44 1869.25 210.66 o -2 9 4 729.37 811.62 264.72 o -1 1 5 2508.57 2481.21 89.48 o 0 1 5 9.74 -7.37 54.02 o 1 1 5 29391.69 27234.68 657.72 o -3 2 5 6212.30 5813.25 178.82 o -2 2 5 5540.70 5097.64 108.46 o -1 2 5 29668.79 27965.72 901.09 o 0 2 5 164220.84 162806.48 4871.76 o 1 2 5 5395.96 5384.32 218.30 o 2 2 5 17518.12 16745.25 293.04 o -5 3 5 21.17 75.50 72.23 o -4 3 5 246.53 170.90 54.62 o -3 3 5 20286.79 19512.25 213.40 o -2 3 5 6127.46 5680.48 97.60 o -1 3 5 5173.36 5397.53 142.97 o 0 3 5 16284.38 16502.90 470.00 o 1 3 5 1100.86 1078.37 98.90 o 2 3 5 1843.83 1972.26 106.00 o 3 3 5 18837.58 19051.99 475.47 o -7 4 5 2497.07 2579.62 268.12 o -6 4 5 21088.39 21955.11 583.46 o -5 4 5 13805.46 14022.78 284.18 o -4 4 5 81555.28 80268.59 989.79 o -3 4 5 140.24 189.14 47.04 o -2 4 5 17743.72 16101.48 417.43 o -1 4 5 1196.52 1150.75 97.93 o 0 4 5 8243.47 8528.06 198.23 o 1 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