# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' HgSeO3.Hgo.1/6H2O in R-3; absorptionskorrigiert ber HABITUS (12 Flachen)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2811.65 _exptl_crystal_F_000 4098.00 _reflns_d_resolution_high 0.7055 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 15.3965 _cell_length_b 15.3965 _cell_length_c 10.0549 _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 -1 2 0 422424.00 389101.19 6673.46 o 0 3 0 14207.87 14037.53 486.37 o -2 4 0 4681.66 3749.99 395.83 o -4 5 0 43173.98 47658.62 983.68 o -3 6 0 83351.73 90359.91 1135.82 o 0 6 0 148255.06 149861.94 3022.05 o -5 7 0 1887.78 5466.14 562.35 o -2 7 0 332628.69 318674.94 3078.76 o -7 8 0 121339.74 117367.74 1636.43 o -4 8 0 159.90 842.52 554.42 o -1 8 0 5423955.50 5349403.00 75399.05 o -6 9 0 295.37 792.32 577.53 o -3 9 0 453861.72 421655.47 7741.73 o 0 9 0 109895.95 107668.02 2600.20 o -8 10 0 5557.87 5709.28 737.53 o -5 10 0 3314.47 3395.29 760.68 o -2 10 0 211370.56 202588.95 3087.74 o -10 11 0 17535.29 18767.07 1068.73 o -7 11 0 67836.23 68429.35 1564.58 o -4 11 0 190.39 343.91 727.89 o -1 11 0 122.77 6.83 888.11 o -9 12 0 1966.73 2103.19 866.72 o -6 12 0 6219.20 6942.23 890.34 o -3 12 0 10899.54 12078.39 979.06 o 0 12 0 40753.27 42567.77 1923.77 o -11 13 0 38841.75 38977.91 1634.21 o -8 13 0 54705.64 56519.66 1910.19 o -5 13 0 12355.63 12208.10 996.16 o -2 13 0 298.66 745.74 1054.17 o -13 14 0 3186.31 2825.50 1270.89 o -10 14 0 233717.61 233612.13 3988.35 o -7 14 0 10963.28 11312.37 1037.39 o -4 14 0 49575.32 50518.15 1686.97 o -1 14 0 8418.60 11595.43 1419.93 o -12 15 0 2571.83 2238.32 1325.82 o -9 15 0 1684321.75 1626473.63 29340.63 o -6 15 0 38.70 316.45 1022.56 o -3 15 0 95887.14 98908.38 2648.70 o 0 15 0 23220.82 25095.36 2056.61 o -14 16 0 296.07 965.56 1471.03 o -11 16 0 182038.70 182160.25 2996.38 o -8 16 0 44431.63 42011.24 1669.21 o -5 16 0 17.08 442.10 1238.36 o -2 16 0 1068037.38 1152883.50 31959.97 o -16 17 0 2616.98 2909.37 1911.22 o -13 17 0 238.72 550.36 1452.40 o -10 17 0 65804.05 65165.02 3686.48 o -7 17 0 11139.32 10286.49 1369.36 o -4 17 0 177545.41 182702.23 4012.38 o -1 17 0 36415.61 39624.36 2548.70 o -15 18 0 37906.28 39741.39 2492.98 o -12 18 0 2753.71 2147.94 1485.45 o -9 18 0 1782.30 502.05 1305.38 o -6 18 0 11081.92 10219.89 1520.80 o -3 18 0 73090.69 85180.49 4165.42 o 0 18 0 7607.58 8082.83 2155.07 o -17 19 0 403.30 -1128.67 1937.05 o -14 19 0 108.41 76.13 1756.67 o -11 19 0 5183.68 6766.28 1622.14 o -8 19 0 35390.76 34035.00 2351.51 o -5 19 0 5876.82 6410.68 1711.18 o -2 19 0 232.16 -1227.71 1998.67 o -16 20 0 20873.34 21167.73 2493.23 o -13 20 0 11707.35 11259.04 1884.14 o -10 20 0 1664.42 1692.05 1556.92 o -7 20 0 2479.86 2701.65 1721.99 o -4 20 0 766.67 -338.12 2049.42 o -15 21 0 2520.13 643.08 3661.35 o -12 21 0 29201.62 25627.43 2236.50 o -9 21 0 5708.84 7065.45 1773.22 o -6 21 0 1496.75 980.18 3881.67 o -3 2 1 1867.33 1404.42 301.57 o -5 3 1 3136.26 5092.90 474.36 o -2 3 1 400047.59 398929.44 4544.20 o 1 3 1 194.53 530.25 274.86 o -7 4 1 3441.88 4584.64 487.43 o -4 4 1 105773.44 101676.23 1172.37 o -1 4 1 15795.81 14391.42 617.09 o 2 4 1 62227.14 65399.84 888.14 o -9 5 1 153854.55 151078.77 3320.18 o -6 5 1 3903.57 5390.31 494.89 o -3 5 1 7905397.00 8397259.00 165110.94 o 0 5 1 14395.60 15430.81 580.84 o 3 5 1 32254.46 34201.88 1300.85 o -11 6 1 1805.09 1890.19 766.20 o -8 6 1 11396.58 12373.30 613.72 o -5 6 1 789227.44 775017.81 10618.38 o -2 6 1 503234.91 497647.84 7626.66 o 1 6 1 1024.03 4036.15 468.00 o 4 6 1 3560271.50 3510856.00 52689.03 o -13 7 1 7648.09 7918.15 940.61 o -10 7 1 113.03 1090.04 734.89 o -7 7 1 1304.99 2581.41 571.87 o -4 7 1 39653.16 33877.89 999.76 o -1 7 1 361.22 477.37 476.94 o 2 7 1 539259.56 528153.25 8040.98 o 5 7 1 319570.63 298483.91 4249.15 o -15 8 1 10647.63 9064.75 1067.21 o -12 8 1 5178.93 5391.04 894.20 o -9 8 1 62154.98 64747.76 1770.01 o -6 8 1 6183.17 5279.31 634.11 o -3 8 1 486.71 744.46 554.99 o 0 8 1 69248.62 70141.55 1090.79 o 3 8 1 105970.35 110871.64 3633.93 o 6 8 1 5690.49 5352.89 989.00 o -17 9 1 163864.14 156836.97 5504.30 o -14 9 1 43877.84 41703.80 1467.54 o -11 9 1 4406.96 4906.16 855.95 o -8 9 1 2283.32 4991.56 719.35 o -5 9 1 6981.58 6796.98 705.93 o -2 9 1 41042.61 41127.12 1109.15 o 1 9 1 86.60 40.24 729.43 o 4 9 1 871.91 1477.60 1002.82 o 7 9 1 64904.27 61464.43 2019.47 o -19 10 1 61559.07 61248.94 2404.39 o -16 10 1 398.39 1166.61 1129.90 o -13 10 1 4272.09 4440.40 1022.74 o -10 10 1 194604.84 195959.77 5027.26 o -7 10 1 32921.12 32193.93 1093.17 o -4 10 1 1568.01 1647.80 699.60 o -1 10 1 165.51 2184.18 703.67 o 2 10 1 917.03 1304.20 966.58 o 5 10 1 21959.56 21599.34 1375.68 o 8 10 1 253.66 842.66 1313.90 o -21 11 1 5004.70 3412.89 1775.93 o -18 11 1 819446.50 804391.69 29324.95 o -15 11 1 6692.13 5822.80 1174.38 o -12 11 1 120772.84 125222.29 3073.61 o -9 11 1 1829.01 2719.24 839.59 o -6 11 1 36011.66 34295.72 1178.68 o -3 11 1 96883.34 95481.75 1664.05 o 0 11 1 86.25 602.43 913.87 o 3 11 1 2854.36 2113.42 1194.96 o 6 11 1 160.88 -411.86 1369.82 o 9 11 1 497.01 307.22 1742.94 o -20 12 1 98651.84 104668.05 5086.75 o -17 12 1 34799.52 34387.53 1826.56 o -14 12 1 876.99 447.36 1186.53 o -11 12 1 2215823.25 2201423.75 47228.46 o -8 12 1 1318.36 1513.02 829.65 o -5 12 1 98987.40 95456.30 1756.43 o -2 12 1 2255.54 3525.15 978.67 o 1 12 1 38270.10 40277.21 1715.73 o 4 12 1 22406.79 23991.20 1704.10 o 7 12 1 3675.83 1303.49 1602.65 o -19 13 1 6646.04 9271.43 1910.89 o -16 13 1 1681.03 46.91 1435.25 o -13 13 1 296533.03 294956.59 7701.03 o -10 13 1 136225.95 132210.77 2784.03 o -7 13 1 497.64 1142.63 894.61 o -4 13 1 2238984.25 2149150.75 29917.49 o -1 13 1 5372.71 6042.79 1378.71 o 2 13 1 15781.73 16218.38 1782.44 o 5 13 1 1648.17 2601.79 1731.01 o 8 13 1 22219.25 20328.29 2811.62 o -21 14 1 853.30 3834.20 3507.54 o -18 14 1 2335.61 1996.05 1694.75 o -15 14 1 670.33 1026.60 1333.17 o -12 14 1 17698.04 18224.54 1485.68 o -9 14 1 2510.45 3069.34 1030.71 o -6 14 1 448952.47 420910.22 10073.74 o -3 14 1 130483.13 132119.61 2486.27 o 0 14 1 5579.17 6298.05 1565.98 o 3 14 1 809610.44 853261.88 30129.31 o 6 14 1 2273.77 669.71 1903.06 o -20 15 1 4866.07 5573.32 2209.75 o -17 15 1 53914.79 57717.54 2703.76 o -14 15 1 263.48 -481.36 1335.21 o -11 15 1 4868.33 4972.46 1294.69 o -8 15 1 23025.34 21974.07 1303.06 o -5 15 1 38286.44 39214.18 2220.86 o -2 15 1 13281.47 13844.43 1631.37 o 1 15 1 226610.48 240101.70 7738.92 o 4 15 1 66814.79 73296.64 3124.73 o -19 16 1 132.21 1060.86 2146.42 o -16 16 1 3642.52 3331.05 1765.57 o -13 16 1 5672.41 6590.13 1512.56 o -10 16 1 55771.96 52922.15 1955.84 o -7 16 1 350.39 680.08 1092.57 o -4 16 1 207.53 -368.46 1274.32 o -1 16 1 51257.76 56265.55 2477.21 o 2 16 1 40913.00 43477.96 2581.55 o -18 17 1 60024.74 62145.31 3823.24 o -15 17 1 23674.60 22604.28 1868.80 o -12 17 1 1372.75 1055.59 1398.17 o -9 17 1 293.56 1069.45 1220.60 o -6 17 1 3965.84 4060.71 1356.11 o -3 17 1 29089.41 29965.01 1948.26 o 0 17 1 4198.46 4843.94 2077.72 o 3 17 1 1387.17 -728.70 4745.99 o -17 18 1 210.94 317.13 1902.24 o -14 18 1 21482.21 19809.01 1885.16 o -11 18 1 40043.76 38680.74 2045.51 o -8 18 1 6932.64 5552.42 1380.29 o -5 18 1 84.89 477.53 1501.34 o -2 18 1 689.35 1479.90 2012.72 o 1 18 1 415.03 -2104.56 4307.60 o -16 19 1 2325.89 1457.53 1855.05 o -13 19 1 74132.87 73712.76 2629.90 o -10 19 1 318.77 67.64 1394.19 o -7 19 1 25536.09 24360.46 1775.18 o -4 19 1 13933.38 14956.58 1953.12 o -1 19 1 5.65 -1782.41 4078.90 o -15 20 1 1736.48 408.49 1873.54 o -12 20 1 567604.13 545368.50 8685.56 o -9 20 1 366.89 267.21 1559.66 o -6 20 1 33149.41 36854.39 2132.88 o -3 20 1 1193.56 3477.32 3948.49 o -14 21 1 141920.70 145069.11 5159.51 o -11 21 1 33528.54 34641.46 2237.21 o -8 21 1 18.04 72.06 1761.29 o 0 1 2 4365.58 7667.03 365.51 o -2 2 2 4777.55 5871.00 310.66 o 1 2 2 6419.10 10376.00 427.90 o -4 3 2 280325.16 273872.66 4560.19 o -1 3 2 41859.31 55476.52 2630.60 o 2 3 2 5405669.50 5775727.00 71226.30 o -6 4 2 397.50 1215.58 480.99 o 0 4 2 609377.81 580768.00 7743.97 o 3 4 2 790787.88 772217.06 5625.63 o -8 5 2 13600.94 13708.34 687.53 o -2 5 2 30521.97 35276.96 751.26 o 1 5 2 23439.88 24453.63 686.82 o 4 5 2 7116.36 8250.36 605.52 o -10 6 2 31336.31 32194.15 1228.31 o -7 6 2 1090.54 1097.98 527.56 o -4 6 2 23659.23 27435.48 758.63 o -1 6 2 25.19 1492.22 374.16 o 2 6 2 2470.55 3224.99 506.09 o 5 6 2 70662.48 72191.77 1839.95 o -12 7 2 338962.16 322537.75 8189.56 o -9 7 2 53675.04 52960.64 1229.85 o -6 7 2 3486.50 4451.24 553.46 o -3 7 2 29729.92 36720.68 1394.47 o 0 7 2 232.08 1014.75 458.93 o 3 7 2 23391.10 24993.91 970.80 o 6 7 2 847.47 1390.83 903.37 o -14 8 2 40505.17 38287.65 1426.05 o -11 8 2 8822.82 14241.43 1971.85 o -8 8 2 10764.41 11177.00 688.98 o -5 8 2 232062.50 229223.98 3260.79 o -2 8 2 6349.24 6904.12 556.54 o 1 8 2 65.63 574.70 567.92 o 4 8 2 1140.68 2239.87 866.31 o 7 8 2 761.12 36.52 968.33 o -16 9 2 246.24 408.67 1040.79 o -13 9 2 1847088.50 1859260.50 41823.96 o -10 9 2 757.55 835.58 641.67 o -7 9 2 27206.84 29735.11 996.28 o -4 9 2 19614.66 18528.48 816.23 o -1 9 2 41802.06 39134.29 1033.39 o 2 9 2 85530.33 85317.88 1631.92 o 5 9 2 1568.74 1378.21 1061.86 o 8 9 2 3690.31 3423.35 1239.21 o -18 10 2 4344.01 4141.63 1555.27 o -15 10 2 322885.84 313321.44 9681.21 o -12 10 2 89726.16 90221.05 2439.31 o -9 10 2 10320.85 12067.26 846.66 o -6 10 2 3189703.50 3076786.25 45660.03 o -3 10 2 3516.44 4742.26 720.11 o 0 10 2 8850.77 9700.50 892.72 o 3 10 2 7541.50 8812.55 1128.31 o 6 10 2 37064.12 35116.17 1618.50 o 9 10 2 25554.34 28202.69 2023.42 o -20 11 2 1963.63 3032.39 1838.24 o -17 11 2 2364.93 1950.33 1207.26 o -14 11 2 20.02 534.97 1030.15 o -11 11 2 229.11 203.55 995.11 o -8 11 2 610435.50 584494.06 8893.20 o -5 11 2 231143.94 221623.73 3685.35 o -2 11 2 26977.29 26664.47 1153.05 o 1 11 2 1836939.88 1844342.00 27517.18 o 4 11 2 14400.39 15075.50 1460.94 o 7 11 2 139.65 -743.65 1621.67 o 10 11 2 41.24 2479.44 2789.23 o -19 12 2 62569.49 68333.66 3480.28 o -16 12 2 10437.30 9123.89 1428.81 o -13 12 2 3921.75 4876.56 1207.67 o -10 12 2 21798.12 21795.95 1254.48 o -7 12 2 12215.65 19840.65 4244.98 o -4 12 2 993.24 655.59 901.71 o -1 12 2 461898.63 455229.88 9882.34 o 2 12 2 208036.59 208461.97 7328.38 o 5 12 2 19992.92 20866.96 1871.70 o 8 12 2 478365.03 491302.16 17630.91 o -21 13 2 94.79 -812.87 3246.14 o -18 13 2 11320.39 11004.52 1912.10 o -15 13 2 6663.84 8218.37 1427.21 o -12 13 2 59916.46 58973.79 2190.46 o -9 13 2 1640.60 1200.58 915.15 o -6 13 2 3406.48 4157.41 958.30 o -3 13 2 53387.08 58921.54 1829.30 o 0 13 2 20917.25 21306.46 1675.35 o 3 13 2 489.18 914.63 1531.90 o 6 13 2 163482.59 173506.17 5110.22 o -20 14 2 87792.66 91597.94 3475.01 o -17 14 2 32309.22 35736.85 2369.12 o -14 14 2 695.67 1151.14 1310.45 o -11 14 2 1840.27 2010.92 1110.52 o -8 14 2 8403.89 8414.50 1058.07 o -5 14 2 41874.07 42121.54 1561.70 o -2 14 2 458.81 141.27 1223.85 o 1 14 2 81.23 278.89 1519.09 o 4 14 2 60169.00 61112.20 2772.63 o 7 14 2 15935.16 17977.42 3591.59 o -19 15 2 1058.05 1609.24 2031.53 o -16 15 2 11939.77 12006.08 1793.51 o -13 15 2 99029.16 99539.53 3001.92 o -10 15 2 29332.59 27518.22 1578.51 o -7 15 2 619.14 390.38 1021.88 o -4 15 2 90.07 906.94 1197.74 o -1 15 2 1624.80 1801.89 1537.37 o 2 15 2 16761.09 17903.40 1979.17 o 5 15 2 881.14 715.77 2108.50 o -18 16 2 3340.00 2194.32 2017.33 o -15 16 2 43284.98 44408.06 2070.80 o -12 16 2 3214.18 4782.04 1372.32 o -9 16 2 26792.15 22568.02 1307.33 o -6 16 2 44963.94 43275.14 1884.70 o -3 16 2 2868.84 3486.16 1505.96 o 0 16 2 291.39 -556.88 1732.55 o 3 16 2 45.27 -882.79 2041.48 o -17 17 2 773.89 1039.04 1994.43 o -14 17 2 714844.19 711567.50 10297.02 o -11 17 2 13.14 -740.41 1198.12 o -8 17 2 35354.38 35877.00 1977.87 o -5 17 2 2311.15 2425.89 1323.29 o -2 17 2 26876.91 29143.10 2098.36 o 1 17 2 16221.54 18616.84 2271.62 o -16 18 2 197008.06 202649.44 4543.47 o -13 18 2 53178.50 52300.13 2229.75 o -10 18 2 1508.47 2110.51 1282.25 o -7 18 2 745415.44 733024.75 23472.61 o -4 18 2 8039.56 8867.35 1731.28 o -1 18 2 7437.79 7004.73 2186.42 o -15 19 2 166.90 171.98 1754.54 o -12 19 2 1392.61 681.12 1499.70 o -9 19 2 251320.27 244600.64 11832.31 o -6 19 2 62113.13 64770.80 2469.01 o -3 19 2 5553.96 6825.51 1953.06 o -14 20 2 1992.11 996.17 1774.11 o -11 20 2 21568.07 21991.78 1966.34 o -8 20 2 1982.51 1828.01 1472.10 o -5 20 2 1920.13 2793.99 1780.83 o -13 21 2 22513.61 23901.23 2528.16 o -10 21 2 106.67 -158.91 1717.72 o -7 21 2 86.74 -30.61 1949.40 o 0 0 3 6913146.50 7358492.50 271363.28 o 1 1 3 958319.44 968916.13 14726.73 o -1 2 3 25307.53 25345.58 693.30 o 2 2 3 17060.38 23488.02 875.41 o -3 3 3 16079.14 18587.74 573.91 o 0 3 3 31902.67 34653.88 729.88 o 3 3 3 106751.68 115937.46 3031.13 o -5 4 3 88390.17 99283.70 1878.19 o -2 4 3 1866.60 5268.37 496.56 o 1 4 3 53763.75 61055.25 1074.29 o 4 4 3 648.54 1881.72 575.75 o -7 5 3 674928.44 670246.38 11908.06 o -4 5 3 31751.51 33621.36 862.37 o -1 5 3 434.90 3358.64 461.13 o 2 5 3 9776.57 13463.80 610.65 o 5 5 3 1222.50 1494.94 651.58 o -9 6 3 5176.36 7799.59 698.77 o -6 6 3 58371.21 56179.73 1593.86 o -3 6 3 26502.65 28730.44 848.06 o 0 6 3 402755.19 405740.44 5552.89 o 3 6 3 679.05 623.47 557.40 o 6 6 3 2835.53 2518.05 876.69 o -11 7 3 10826.01 11476.65 935.85 o -8 7 3 3495984.25 3392922.00 62483.51 o -5 7 3 454.55 1398.36 523.58 o -2 7 3 4463.72 6748.40 821.82 o 1 7 3 18211.01 19418.81 739.27 o 4 7 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