# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_s425 _shelx_title ' C21 H22 F3 Hg O8 P Re2 in C2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 950.52 _exptl_crystal_F_000 1936.00 _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 2 0 0 567625.25 613483.50 2253.11 o 4 0 0 97371.95 97388.65 1057.69 o 6 0 0 22477.24 23304.68 916.45 o 8 0 0 52.28 380.14 243.20 o 10 0 0 8614.51 9571.31 563.09 o 12 0 0 1686.34 1553.86 545.77 o 14 0 0 2442.31 1785.56 546.46 o 16 0 0 10716.84 9807.81 933.80 o 18 0 0 10646.13 9205.67 1530.28 o 1 1 0 47126.01 35891.82 664.32 o 3 1 0 226832.27 225897.72 1935.11 o 5 1 0 145464.86 141871.05 1296.33 o 7 1 0 7386.86 7094.25 271.72 o 9 1 0 8730.74 8369.41 361.13 o 11 1 0 5084.56 5161.19 355.12 o 13 1 0 12048.39 11001.76 570.60 o 15 1 0 12739.68 12820.96 710.27 o 17 1 0 3098.92 3152.31 531.07 o 0 2 0 66034.13 67764.10 566.40 o 2 2 0 71.17 399.14 169.83 o 4 2 0 45385.12 48486.54 510.87 o 6 2 0 46946.20 45239.42 597.26 o 8 2 0 16983.26 15887.55 432.58 o 10 2 0 110.64 29.65 216.09 o 12 2 0 4658.83 5145.44 391.03 o 14 2 0 1362.98 1215.91 433.75 o 16 2 0 66.06 -29.75 307.53 o 18 2 0 265.23 -3.83 383.62 o 1 3 0 8489.50 8959.11 217.26 o 3 3 0 9196.32 8971.97 361.02 o 5 3 0 29315.14 31215.68 741.75 o 7 3 0 144528.00 144352.55 2285.19 o 9 3 0 230594.77 224252.08 5086.75 o 11 3 0 83139.18 82622.42 1450.71 o 13 3 0 25285.51 24590.21 855.48 o 15 3 0 8397.68 7852.98 610.72 o 17 3 0 1086.65 304.81 381.96 o 0 4 0 105518.35 111210.63 1025.40 o 2 4 0 22427.79 22968.47 381.21 o 4 4 0 165390.11 149114.98 10453.47 o 6 4 0 161358.95 153812.38 5369.86 o 8 4 0 33764.78 31141.58 664.29 o 10 4 0 499.50 828.08 411.55 o 12 4 0 12982.14 13403.04 577.54 o 14 4 0 11227.49 11920.53 854.84 o 16 4 0 3264.50 3412.42 555.12 o 1 5 0 3697.65 4030.01 225.82 o 3 5 0 12381.12 11772.43 336.94 o 5 5 0 550.83 800.80 208.51 o 7 5 0 17465.15 17205.07 1676.92 o 9 5 0 44871.48 42049.91 2014.91 o 11 5 0 10869.28 10762.06 561.16 o 13 5 0 2044.23 1511.76 439.12 o 15 5 0 15.97 260.87 360.56 o 17 5 0 214.88 -253.82 347.63 o 0 6 0 254927.41 263202.84 1983.28 o 2 6 0 116617.41 118731.26 2158.91 o 4 6 0 10036.73 10261.05 378.37 o 6 6 0 68.16 233.99 234.77 o 8 6 0 301.82 37.14 250.83 o 10 6 0 985.61 363.48 292.01 o 12 6 0 2353.21 2048.18 393.40 o 14 6 0 134.46 1.91 301.66 o 16 6 0 3743.78 1699.67 641.29 o 1 7 0 14353.96 14312.85 460.43 o 3 7 0 77538.30 77856.62 1804.69 o 5 7 0 79685.86 80820.58 1028.67 o 7 7 0 23313.28 22256.78 714.09 o 9 7 0 17795.17 20673.30 1561.37 o 11 7 0 13235.18 13649.05 1087.64 o 13 7 0 14339.75 12999.12 790.95 o 15 7 0 12547.27 12880.35 825.05 o 0 8 0 206651.63 204637.78 2946.29 o 2 8 0 72317.80 73633.43 1528.03 o 4 8 0 13028.88 13820.44 583.13 o 6 8 0 1382.63 888.74 350.62 o 8 8 0 9.31 455.91 329.21 o 10 8 0 396.59 313.16 332.36 o 12 8 0 208.41 251.17 380.90 o 14 8 0 470.62 288.26 384.34 o 1 9 0 1621.42 1817.98 357.57 o 3 9 0 11052.50 11516.40 470.07 o 5 9 0 567.10 445.72 335.10 o 7 9 0 6316.30 5154.84 494.45 o 9 9 0 7333.20 5511.30 590.79 o 11 9 0 4422.42 5300.08 583.27 o 13 9 0 416.92 598.37 442.14 o 0 10 0 7432.43 7509.91 717.09 o 2 10 0 16050.31 17063.28 607.99 o 4 10 0 33163.44 33941.29 1897.63 o 6 10 0 25133.06 24505.06 776.16 o 8 10 0 9060.08 9684.52 682.66 o 10 10 0 7.22 107.10 372.78 o 12 10 0 1057.51 1118.42 549.73 o 1 11 0 15.29 167.22 224.70 o 3 11 0 37.86 249.00 269.68 o 5 11 0 6968.03 6155.35 516.23 o 7 11 0 24391.68 23568.13 1391.60 o 9 11 0 29012.57 28004.63 2584.74 o 11 11 0 14937.86 14613.46 1483.87 o 0 12 0 461.47 1203.52 914.16 o 2 12 0 16.40 -8.28 262.69 o 4 12 0 2562.28 2550.46 424.44 o 6 12 0 3571.10 4092.29 812.70 o 8 12 0 978.64 1187.30 563.92 o 10 12 0 14.47 -245.40 494.11 o 1 13 0 1124.15 728.46 436.11 o 3 13 0 3759.92 3933.69 545.42 o 5 13 0 3704.45 3306.34 583.18 o 7 13 0 1292.86 632.37 456.06 o 0 14 0 26736.64 27431.28 1441.57 o 2 14 0 17854.81 18258.38 1121.72 o 4 14 0 6674.50 6964.81 951.31 o 6 14 0 2422.03 2994.52 576.51 o -18 0 1 8086.08 8909.07 1828.89 o -16 0 1 14493.89 13639.62 1539.66 o -14 0 1 14298.15 11792.82 1159.36 o -12 0 1 1110.42 1574.96 724.12 o -10 0 1 22882.73 23333.57 1178.46 o -8 0 1 62259.86 61869.52 1492.15 o -6 0 1 181866.41 177760.20 2123.45 o -4 0 1 80072.59 81805.88 1210.31 o -2 0 1 30486.55 31334.47 584.67 o 2 0 1 271674.94 303742.06 1564.07 o 4 0 1 108866.63 114728.96 1326.35 o 6 0 1 25713.86 25360.41 835.06 o 8 0 1 13798.11 13882.14 797.41 o 10 0 1 68503.38 74765.23 1836.85 o 12 0 1 52222.12 52726.78 1960.91 o 14 0 1 30711.30 31201.68 1758.61 o 16 0 1 2388.60 3367.30 887.08 o 18 0 1 446.11 -307.74 778.39 o -17 1 1 215.10 77.55 504.21 o -15 1 1 953.81 533.83 588.41 o -13 1 1 2364.32 2517.79 463.98 o -11 1 1 51.18 355.25 624.51 o -9 1 1 539.94 705.24 304.02 o -7 1 1 16454.33 14865.41 578.14 o -5 1 1 119074.09 112296.87 2839.30 o -3 1 1 221954.31 229577.95 12455.01 o -1 1 1 434639.72 318303.59 2100.53 o 1 1 1 69938.27 64512.41 9336.00 o 3 1 1 1538.44 1769.53 172.50 o 5 1 1 211.35 362.05 192.00 o 7 1 1 258.42 803.17 298.69 o 9 1 1 8954.90 8774.23 504.84 o 11 1 1 592.03 331.88 420.09 o 13 1 1 6515.15 6149.08 656.64 o 15 1 1 24412.24 23642.87 1159.26 o 17 1 1 11749.25 13265.02 1080.72 o -18 2 1 111.35 796.70 542.98 o -16 2 1 255.80 594.29 599.97 o -14 2 1 6489.28 6302.71 760.27 o -12 2 1 16571.99 16666.99 876.99 o -10 2 1 18082.27 18660.37 771.44 o -8 2 1 367.84 781.56 633.58 o -6 2 1 17154.73 16815.19 550.92 o -4 2 1 12080.84 12959.37 725.30 o -2 2 1 2602.45 2430.50 235.32 o 0 2 1 12088.45 12859.81 444.85 o 2 2 1 1421.90 1838.11 407.41 o 4 2 1 11591.54 12862.03 634.59 o 6 2 1 72946.47 73812.54 1031.41 o 8 2 1 43704.80 41814.81 1162.60 o 10 2 1 5708.51 5020.28 484.56 o 12 2 1 1024.45 660.75 396.82 o 14 2 1 710.99 804.67 451.04 o 16 2 1 217.69 397.54 492.68 o 18 2 1 740.74 825.34 686.49 o -17 3 1 1163.84 650.71 687.08 o -15 3 1 4323.23 4481.43 736.61 o -13 3 1 329.17 -95.58 469.72 o -11 3 1 15698.68 16558.73 1657.87 o -9 3 1 89152.77 87310.73 1757.73 o -7 3 1 118236.42 119010.08 6134.00 o -5 3 1 74373.12 79931.28 4315.01 o -3 3 1 1552.14 1848.12 624.65 o -1 3 1 14767.91 15745.55 397.16 o 1 3 1 205988.00 221632.59 5044.62 o 3 3 1 182538.61 188741.55 17604.25 o 5 3 1 97487.73 95195.25 1774.07 o 7 3 1 122.65 461.60 307.20 o 9 3 1 25298.71 22544.09 2148.87 o 11 3 1 30584.66 29379.76 1169.70 o 13 3 1 8057.06 8814.05 1059.40 o 15 3 1 4263.29 4292.91 778.53 o 17 3 1 1674.01 996.36 806.61 o -16 4 1 9618.16 9035.36 1095.62 o -14 4 1 38346.39 41144.88 1768.18 o -12 4 1 48375.56 51737.27 3112.57 o -10 4 1 91648.20 86260.18 6608.14 o -8 4 1 21928.45 22412.94 2075.94 o -6 4 1 740.08 601.25 295.74 o -4 4 1 5417.21 4668.67 400.40 o -2 4 1 817.43 1065.57 210.93 o 0 4 1 4784.23 4733.82 335.09 o 2 4 1 4199.65 4836.24 335.06 o 4 4 1 94724.37 92716.02 8198.53 o 6 4 1 267907.38 255934.98 2078.68 o 8 4 1 174093.05 169453.61 5113.62 o 10 4 1 72399.27 68040.95 2654.68 o 12 4 1 7887.99 8375.70 682.85 o 14 4 1 3360.04 2774.89 892.05 o 16 4 1 1745.74 1271.03 689.75 o -17 5 1 49.32 -167.91 556.69 o -15 5 1 1906.40 3183.63 986.63 o -13 5 1 864.60 -158.13 561.18 o -11 5 1 3636.41 3605.58 556.36 o -9 5 1 13504.65 14513.38 1793.60 o -7 5 1 19368.70 19975.39 1030.06 o -5 5 1 562.71 1020.23 325.85 o -3 5 1 17193.82 17278.99 569.57 o -1 5 1 1990.88 2116.70 380.22 o 1 5 1 9679.65 9557.86 670.45 o 3 5 1 51446.05 52790.25 927.77 o 5 5 1 21043.64 21331.69 879.50 o 7 5 1 47.65 505.28 286.96 o 9 5 1 6547.88 5667.53 582.53 o 11 5 1 7479.49 7296.12 658.63 o 13 5 1 402.30 468.59 439.29 o 15 5 1 90.24 144.81 477.89 o 17 5 1 246.03 709.05 660.83 o -16 6 1 3828.81 3811.63 796.96 o -14 6 1 3143.21 3177.10 769.89 o -12 6 1 434.09 142.64 531.09 o -10 6 1 669.23 628.51 479.54 o -8 6 1 11011.00 13068.25 2889.24 o -6 6 1 37631.29 34752.88 1136.60 o -4 6 1 15684.25 15547.73 1042.15 o -2 6 1 6826.22 7113.88 1050.53 o 0 6 1 73445.72 77252.83 2678.44 o 2 6 1 64708.50 65577.16 1042.36 o 4 6 1 12451.48 11441.33 557.24 o 6 6 1 987.85 1280.75 461.63 o 8 6 1 1565.18 1690.55 561.21 o 10 6 1 14894.11 13657.03 905.84 o 12 6 1 14428.29 13586.08 900.84 o 14 6 1 8031.52 9125.21 871.45 o 16 6 1 756.58 822.73 659.26 o -15 7 1 180.65 768.61 715.03 o -13 7 1 2327.09 1690.32 1466.40 o -11 7 1 1231.80 1330.57 567.46 o -9 7 1 5566.94 4937.06 802.64 o -7 7 1 23985.85 23678.20 1876.31 o -5 7 1 116779.61 119245.55 1732.42 o -3 7 1 193139.52 191532.91 1946.97 o -1 7 1 225423.84 230032.09 3535.41 o 1 7 1 106007.70 109448.20 2682.61 o 3 7 1 4307.67 4348.27 412.45 o 5 7 1 3057.91 2893.79 506.96 o 7 7 1 2447.44 1894.67 462.19 o 9 7 1 1430.50 1073.72 555.42 o 11 7 1 249.46 325.84 524.80 o 13 7 1 7430.50 6665.01 843.74 o 15 7 1 18577.89 18448.44 1296.19 o -14 8 1 1831.08 2356.36 764.95 o -12 8 1 81.44 233.14 505.66 o -10 8 1 2667.09 2068.06 1312.56 o -8 8 1 9649.65 8978.97 941.79 o -6 8 1 26534.11 24807.67 1009.02 o -4 8 1 10153.85 9781.13 703.87 o -2 8 1 2928.57 2718.67 403.12 o 0 8 1 28888.15 30681.64 872.11 o 2 8 1 42856.25 44757.45 1170.93 o 4 8 1 14483.24 14977.49 749.41 o 6 8 1 3905.71 3856.13 534.13 o 8 8 1 2232.50 3023.66 557.90 o 10 8 1 8341.01 8308.07 845.44 o 12 8 1 8390.45 9388.78 1982.92 o 14 8 1 5054.83 4759.00 968.66 o -13 9 1 9.91 262.57 597.58 o -11 9 1 1862.24 2536.85 677.96 o -9 9 1 10509.87 10851.56 1068.56 o -7 9 1 5333.97 4688.13 682.49 o -5 9 1 319.20 -121.04 552.11 o -3 9 1 2873.17 2944.89 515.99 o -1 9 1 4061.86 4469.73 543.19 o 1 9 1 2098.20 1184.72 470.45 o 3 9 1 10325.99 10013.12 665.63 o 5 9 1 6356.95 6438.01 778.66 o 7 9 1 369.03 517.51 421.26 o 9 9 1 1771.95 1513.51 635.68 o 11 9 1 1587.94 1684.17 2118.07 o 13 9 1 10.08 325.23 560.79 o -12 10 1 16456.60 18647.94 4619.19 o -10 10 1 17495.49 17456.33 3704.75 o -8 10 1 8595.01 7848.19 973.73 o -6 10 1 48.39 -153.87 371.20 o -4 10 1 963.51 1096.51 482.80 o -2 10 1 39.27 205.35 388.98 o 0 10 1 1519.23 1117.30 468.48 o 2 10 1 5631.33 5684.19 587.31 o 4 10 1 24303.18 23226.51 1187.21 o 6 10 1 50532.77 51490.01 1506.30 o 8 10 1 38902.84 42823.77 1586.88 o 10 10 1 16234.47 17186.21 1666.59 o 12 10 1 2231.15 1992.25 1017.98 o -11 11 1 2203.90 3545.85 1086.21 o -9 11 1 12336.68 13255.92 1421.77 o -7 11 1 16502.75 17398.21 1134.45 o -5 11 1 14636.27 13822.48 2264.34 o -3 11 1 5554.58 4869.84 730.71 o -1 11 1 8458.87 8253.10 1195.24 o 1 11 1 20835.63 20897.08 959.99 o 3 11 1 15994.22 16849.52 1494.60 o 5 11 1 7300.91 7213.42 806.98 o 7 11 1 65.70 -417.01 458.48 o 9 11 1 3128.24 1859.30 827.80 o 11 11 1 4807.17 4528.74 1040.50 o -10 12 1 2691.93 2389.55 1276.32 o -8 12 1 472.88 -217.23 530.33 o -6 12 1 380.32 -351.18 378.28 o -4 12 1 790.28 1294.54 651.69 o -2 12 1 110.18 863.91 510.08 o 0 12 1 1082.51 1173.55 597.44 o 2 12 1 15.66 256.74 517.35 o 4 12 1 1825.87 972.01 577.29 o 6 12 1 6896.16 6521.67 823.99 o 8 12 1 5912.64 7130.15 1195.02 o 10 12 1 1332.93 765.40 647.13 o -7 13 1 1372.57 896.01 680.45 o -5 13 1 6554.27 7412.54 832.71 o -3 13 1 14932.81 14833.55 1139.15 o -1 13 1 13486.57 11839.33 2110.13 o 1 13 1 4623.79 5201.97 748.21 o 3 13 1 147.87 446.05 487.01 o 5 13 1 41.21 328.74 515.44 o 7 13 1 317.84 121.14 577.25 o -4 14 1 818.31 1128.38 685.55 o -2 14 1 514.04 160.66 713.73 o 0 14 1 6677.06 6120.67 984.80 o 2 14 1 7371.23 6725.60 983.66 o 4 14 1 4873.37 4874.86 875.79 o -18 0 2 38.34 108.61 669.77 o -16 0 2 1403.32 1502.54 868.94 o -14 0 2 6373.62 4744.20 887.27 o -12 0 2 4284.34 2697.84 814.78 o -10 0 2 17700.80 18359.18 1087.41 o -8 0 2 147517.83 152593.83 2693.48 o -6 0 2 433312.25 442378.53 3483.59 o -4 0 2 903487.75 966305.63 4545.20 o -2 0 2 169338.31 198351.31 1735.79 o 0 0 2 43642.14 36872.43 717.94 o 2 0 2 3577.98 3152.57 271.77 o 4 0 2 8860.89 9171.99 471.29 o 6 0 2 39812.39 41467.40 1036.23 o 8 0 2 1646.36 1321.61 398.29 o 10 0 2 24340.57 24441.50 1178.56 o 12 0 2 54933.34 54132.09 2124.61 o 14 0 2 56175.60 54713.25 2323.59 o 16 0 2 32687.07 33392.75 2066.65 o 18 0 2 8630.20 8583.31 1285.69 o -17 1 2 2306.56 2910.92 1457.34 o -15 1 2 1995.61 2024.95 543.03 o -13 1 2 1304.79 1036.23 504.54 o -11 1 2 3605.91 3582.06 548.73 o -9 1 2 29597.91 30008.26 888.16 o -7 1 2 29644.56 29392.93 834.97 o -5 1 2 5.91 414.38 234.47 o -3 1 2 127448.14 132371.73 7250.05 o -1 1 2 220030.53 202534.98 27360.39 o 1 1 2 50565.41 48081.26 4902.32 o 3 1 2 101.96 253.43 153.60 o 5 1 2 7824.80 8331.66 561.70 o 7 1 2 26570.14 26963.02 673.55 o 9 1 2 71583.28 70342.92 1401.21 o 11 1 2 37893.38 34746.74 1058.41 o 13 1 2 6022.04 4841.05 608.09 o 15 1 2 122.43 232.09 533.50 o 17 1 2 2077.72 2552.53 787.50 o -18 2 2 188.39 340.28 568.63 o -16 2 2 266.79 241.09 559.29 o -14 2 2 533.69 272.53 456.65 o -12 2 2 7913.83 7968.40 1140.92 o -10 2 2 18367.84 18781.81 791.77 o -8 2 2 6461.53 6556.25 1820.17 o -6 2 2 1669.91 1836.67 398.31 o -4 2 2 5011.26 4950.84 434.74 o -2 2 2 11330.63 11389.35 399.07 o 0 2 2 101854.68 103875.16 1341.55 o 2 2 2 40634.33 39578.95 4604.77 o 4 2 2 1212.47 802.49 298.73 o 6 2 2 24241.09 25417.64 654.01 o 8 2 2 23384.51 22995.52 1088.13 o 10 2 2 2659.83 2115.12 512.70 o 12 2 2 1289.09 1455.84 396.21 o 14 2 2 1766.69 1996.38 651.72 o 16 2 2 108.53 -124.03 342.76 o 18 2 2 299.57 -7.83 705.98 o -17 3 2 10516.57 11932.43 1475.95 o -15 3 2 33803.91 36694.51 2909.90 o -13 3 2 46120.52 47356.63 6069.56 o -11 3 2 22906.22 22999.30 979.96 o -9 3 2 2129.80 2894.37 434.70 o -7 3 2 5700.63 5621.70 425.43 o -5 3 2 1966.52 3034.08 344.92 o -3 3 2 4490.50 4121.64 362.25 o -1 3 2 719.53 778.57 208.62 o 1 3 2 231316.11 244845.59 12666.19 o 3 3 2 362099.84 334208.53 47626.70 o 5 3 2 438431.94 443835.53 3129.55 o 7 3 2 157886.89 157873.67 1633.80 o 9 3 2 36886.79 38228.70 968.29 o 11 3 2 2373.82 2115.29 528.92 o 13 3 2 2519.57 2149.28 1050.04 o 15 3 2 4338.32 3715.95 742.71 o 17 3 2 172.48 -324.19 486.72 o -16 4 2 217.28 547.49 617.46 o -14 4 2 5051.74 7745.47 847.96 o -12 4 2 29236.11 31590.87 1196.86 o -10 4 2 63056.66 64074.31 4152.26 o -8 4 2 69877.93 72271.06 4657.19 o -6 4 2 20122.37 20566.40 2302.86 o -4 4 2 34013.98 33084.91 3841.79 o -2 4 2 37869.78 37278.22 1318.29 o 0 4 2 229963.19 228615.83 7765.85 o 2 4 2 131790.63 126198.91 3943.22 o 4 4 2 9492.82 8171.89 1177.75 o 6 4 2 31075.20 33787.24 788.57 o 8 4 2 74355.87 76510.70 1305.65 o 10 4 2 36596.28 35349.64 1102.37 o 12 4 2 9025.09 8618.61 664.44 o 14 4 2 5071.04 4921.20 805.73 o 16 4 2 6347.12 3583.75 1548.13 o -17 5 2 1324.23 2266.01 776.40 o -15 5 2 5692.44 4559.08 1086.38 o -13 5 2 7288.51 7000.31 986.90 o -11 5 2 1675.07 1944.14 502.28 o -9 5 2 1312.61 847.50 498.70 o -7 5 2 6402.42 6749.44 596.40 o -5 5 2 7.06 -67.75 298.68 o -3 5 2 6637.56 5389.09 394.57 o -1 5 2 8179.07 8289.57 409.34 o 1 5 2 4815.50 4792.04 332.22 o 3 5 2 60067.70 60821.73 1474.56 o 5 5 2 60411.22 58652.60 1119.16 o 7 5 2 16010.49 16425.26 833.64 o 9 5 2 675.55 1101.57 344.90 o 11 5 2 3574.78 4043.15 520.70 o 13 5 2 10.17 613.06 517.34 o 15 5 2 1171.45 773.38 612.85 o 17 5 2 90.17 -129.47 597.36 o -16 6 2 624.25 416.35 617.39 o -14 6 2 1040.56 1017.77 678.52 o -12 6 2 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