# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_mnsn _shelx_title ' The Structure of Mn8Sn5' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1166.63 _exptl_crystal_F_000 450.00 _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 19245.82 21668.43 734.77 o 6 0 0 431511.78 465826.94 12307.90 o 10 0 0 5415.89 3289.54 235.25 o 2 1 0 195781.64 180298.00 15744.34 o 4 1 0 121292.82 119056.15 6203.19 o 6 1 0 12726.75 9985.50 584.90 o 12 1 0 9945.66 14062.85 876.36 o 0 2 0 415930.06 510259.69 14591.79 o 2 2 0 689701.75 653906.25 64572.93 o 4 2 0 326544.03 335299.22 23124.16 o 6 2 0 57102.59 58664.70 2884.95 o 8 2 0 75965.30 79512.33 3498.15 o 2 3 0 122672.77 123493.52 10255.45 o 4 3 0 90155.24 87627.01 11006.64 o 0 4 0 1001003.62 1141807.75 27082.87 o 2 4 0 11469.94 10310.02 752.68 o 6 4 0 235877.14 233544.17 19816.04 o 10 4 0 3877.39 2131.08 176.73 o 2 5 0 71361.33 74272.86 3828.48 o 4 5 0 50317.57 49952.70 2413.87 o 0 6 0 116534.27 106436.24 3412.53 o 2 6 0 168702.03 180387.06 8983.20 o 4 6 0 94927.66 102373.28 4255.70 o 6 6 0 24721.92 18945.79 1393.78 o 8 6 0 35148.47 30696.16 2870.39 o 2 7 0 37189.66 33197.21 1258.40 o 4 7 0 32142.15 26616.95 1342.91 o 0 8 0 233657.14 212267.94 6295.75 o 3 0 1 6231.62 5493.08 396.62 o 5 0 1 20034.48 19715.91 706.78 o 9 0 1 12938.08 12729.49 1761.44 o 3 1 1 9085.40 8032.39 335.26 o 7 1 1 8649.04 8672.88 1183.43 o 3 2 1 4253.68 4958.46 537.74 o 5 2 1 21647.54 21092.27 694.25 o 11 2 1 9520.74 14924.71 1585.10 o 3 3 1 5916.62 6851.24 525.75 o 5 4 1 10782.20 13921.92 1367.18 o 3 0 2 105695.22 101453.03 2174.61 o 9 0 2 88595.30 80138.00 2478.24 o 3 1 2 30699.03 27692.50 781.52 o 5 1 2 80906.43 83376.02 1867.90 o 7 1 2 20249.98 21679.80 691.89 o 11 1 2 17143.01 18530.65 1284.13 o 3 2 2 23438.21 20341.27 938.74 o 5 2 2 54222.29 50329.69 1508.25 o 7 2 2 43368.89 46836.86 1047.50 o 9 2 2 17539.89 17762.10 837.27 o 11 2 2 20408.41 19072.56 1199.06 o 3 3 2 16539.24 12699.23 520.35 o 5 3 2 61386.48 55739.48 2837.09 o 7 3 2 14999.15 15377.13 696.68 o 11 3 2 15085.71 18414.12 2783.67 o 3 4 2 46086.89 44221.45 1214.30 o 9 4 2 60394.50 54940.73 1494.73 o 3 5 2 10779.94 10353.33 1514.67 o 5 5 2 33068.27 30054.51 1361.44 o 7 5 2 11699.03 14153.14 1376.16 o 5 6 2 17781.55 19742.19 910.36 o 7 6 2 19079.33 19441.22 1087.54 o 5 7 2 22006.60 20629.34 2010.72 o 2 0 3 42659.66 34630.85 763.86 o 4 0 3 12947.22 12281.40 507.38 o 6 0 3 102840.10 100144.70 2409.99 o 12 0 3 25121.90 21290.78 1566.99 o 2 1 3 13023.75 11466.25 465.24 o 4 1 3 16592.32 16252.65 418.66 o 8 1 3 24780.08 22723.07 805.37 o 2 2 3 79037.83 71079.58 2740.67 o 4 2 3 4188.09 7156.50 844.65 o 6 2 3 13396.26 12487.23 833.55 o 8 2 3 41123.73 40366.48 1075.50 o 10 2 3 17178.24 15940.98 1674.81 o 2 3 3 9870.50 9008.11 370.60 o 4 3 3 10138.75 10972.11 535.16 o 8 3 3 21053.96 19310.59 858.33 o 2 4 3 17033.67 16179.52 632.78 o 6 4 3 57634.42 53196.49 2201.52 o 4 5 3 8383.99 11413.57 1629.12 o 2 6 3 19779.26 22715.84 907.84 o 8 6 3 18780.52 22246.81 2045.95 o 4 0 4 4727.70 5299.29 726.83 o 6 0 4 8630.30 8877.13 869.38 o 2 1 4 8602.62 7477.76 489.55 o 6 1 4 3607.91 6599.56 958.59 o 8 2 4 10756.13 14206.26 951.44 o 1 0 5 10262.01 12440.62 1380.11 o 3 0 5 1361033.00 1346873.63 74368.89 o 7 0 5 570.75 84.04 9.99 o 9 0 5 60105.03 65029.93 1681.44 o 1 1 5 217274.27 199118.83 11118.81 o 5 1 5 25159.57 26976.00 627.50 o 7 1 5 12938.87 11067.92 457.76 o 9 1 5 8944.59 10936.12 470.95 o 11 1 5 11330.28 13259.38 537.31 o 1 2 5 650983.81 744191.19 29267.49 o 3 2 5 193314.80 188039.87 11480.72 o 5 2 5 234267.45 241375.84 8962.48 o 7 2 5 68095.52 70773.38 1390.78 o 11 2 5 11879.31 10626.56 422.76 o 1 3 5 139622.86 159547.09 3140.86 o 5 3 5 17966.99 19008.45 1106.68 o 7 3 5 11912.79 12226.01 675.16 o 9 3 5 6377.25 8081.42 647.60 o 11 3 5 10749.55 13608.63 701.17 o 1 4 5 6758.23 6665.73 325.40 o 3 4 5 597472.00 612240.06 22312.00 o 9 4 5 40281.70 40275.86 1444.19 o 1 5 5 76304.38 79163.50 1480.93 o 5 5 5 14158.69 16200.94 579.25 o 1 6 5 157207.98 174055.25 3358.26 o 3 6 5 66755.87 54806.16 2336.90 o 5 6 5 81090.95 82258.29 2179.22 o 7 6 5 27865.37 29955.35 1294.89 o 1 7 5 42662.03 34804.67 1407.20 o 3 8 5 160938.70 147955.56 4836.67 o 0 0 6 8055.52 7166.85 604.38 o 2 0 6 27337.75 21934.21 649.48 o 4 0 6 3875.56 5181.02 731.75 o 6 0 6 12493.39 11152.85 669.23 o 8 0 6 22096.59 23161.68 1251.98 o 4 1 6 13340.32 11289.49 376.41 o 6 1 6 19431.69 19602.77 613.79 o 0 2 6 15444.47 17701.77 830.84 o 2 2 6 11430.35 11092.52 368.37 o 6 2 6 9894.93 10424.45 908.94 o 8 2 6 26003.74 28417.93 920.48 o 4 3 6 9540.27 11176.60 976.37 o 6 3 6 14904.92 15164.33 639.65 o 2 4 6 11768.80 12676.56 633.71 o 8 4 6 14820.13 17283.12 1176.99 o 6 5 6 9559.11 12935.13 1775.61 o 4 0 7 13176.93 15149.33 607.21 o 6 0 7 150477.56 149634.45 4666.21 o 12 0 7 37662.29 37336.69 2137.03 o 0 1 7 77550.35 65773.63 7303.61 o 2 1 7 70868.53 68510.90 3123.77 o 4 1 7 13189.95 14532.80 446.15 o 6 1 7 27112.84 29015.77 1365.12 o 8 1 7 64713.68 69556.18 2020.41 o 10 1 7 11452.15 14158.84 1465.23 o 2 2 7 6736.11 6147.55 412.24 o 4 2 7 57914.05 57874.14 2087.73 o 6 2 7 44737.39 46952.36 1277.15 o 8 2 7 29587.55 27426.73 917.89 o 10 2 7 29522.34 33351.08 1165.81 o 0 3 7 43143.81 40370.25 1358.34 o 2 3 7 49458.38 46909.60 1496.53 o 4 3 7 8519.20 10177.34 1197.48 o 6 3 7 19047.02 17645.02 793.67 o 8 3 7 53939.61 53807.89 2155.17 o 4 4 7 8249.87 11530.24 1442.50 o 6 4 7 88005.35 79064.42 2940.25 o 0 5 7 25422.23 19961.25 993.48 o 2 5 7 23036.00 22462.28 774.34 o 6 5 7 13542.04 17226.83 2263.55 o 8 5 7 36244.16 34866.14 1329.00 o 4 6 7 20885.66 19533.10 1003.23 o 6 6 7 20255.18 20957.26 1610.77 o 1 0 8 125204.70 119377.93 13384.02 o 3 0 8 34274.09 34558.39 1779.75 o 5 0 8 21313.64 19608.26 1143.28 o 7 0 8 15717.02 17723.92 888.61 o 9 0 8 32173.14 27033.61 1818.53 o 1 1 8 11001.63 12856.60 544.40 o 3 1 8 9443.04 11142.78 521.34 o 1 2 8 66704.11 69656.42 1999.51 o 5 2 8 93722.66 92723.54 3105.58 o 1 3 8 5608.09 8039.25 639.12 o 3 3 8 8957.95 10832.32 503.23 o 1 4 8 53024.86 55627.68 1222.66 o 3 4 8 15926.77 17339.29 862.33 o 5 4 8 12365.44 13196.46 952.74 o 7 4 8 9143.20 13604.26 1905.66 o 9 4 8 22022.19 20228.25 1115.50 o 1 6 8 19320.29 19657.29 861.09 o 5 6 8 34302.80 35654.81 1223.51 o 1 1 9 14329.63 14173.03 1132.66 o 1 3 9 9171.15 10508.92 561.51 o 0 0 10 1296703.50 1107771.25 25127.44 o 4 0 10 2512.04 5629.52 522.91 o 6 0 10 263444.78 287754.50 11213.21 o 2 1 10 72760.53 75455.81 4560.44 o 4 1 10 33008.54 34282.76 1513.25 o 0 2 10 153375.44 171502.70 4296.14 o 2 2 10 335114.94 337027.78 16792.92 o 4 2 10 243905.06 264298.19 8647.17 o 6 2 10 25965.36 28142.80 1124.44 o 8 2 10 32375.18 32833.61 1199.39 o 2 3 10 51517.07 54760.48 1756.90 o 4 3 10 26922.86 27785.81 1512.38 o 0 4 10 567220.81 650545.50 17647.96 o 6 4 10 154052.66 155624.53 6908.06 o 2 5 10 33212.72 36041.82 1155.03 o 4 5 10 15639.78 15314.12 712.67 o 0 6 10 53793.22 44313.82 2233.67 o 2 6 10 98356.45 102866.48 1816.21 o 4 6 10 83002.60 91763.23 2937.00 o 6 6 10 12305.57 12688.56 1922.20 o 8 6 10 15604.16 14621.74 616.11 o 2 7 10 18238.89 14835.21 778.01 o 0 8 10 152033.95 143099.03 6785.25 o 3 0 11 8448.73 10273.79 640.03 o 5 0 11 45288.77 49857.62 2236.65 o 7 0 11 7264.31 11523.21 879.95 o 3 1 11 14984.12 14479.61 660.74 o 7 1 11 16518.62 13810.58 621.23 o 9 1 11 13584.50 17760.39 928.90 o 3 2 11 18395.41 18312.62 554.76 o 5 2 11 29490.66 30263.87 1227.26 o 11 2 11 14609.29 20175.78 2063.75 o 3 3 11 10885.57 11844.48 604.37 o 7 3 11 13186.79 12062.56 1714.68 o 5 4 11 26522.95 24167.37 1396.11 o 1 0 12 9499.16 11198.76 1030.68 o 3 0 12 68650.13 66234.79 5762.07 o 7 0 12 13607.99 19083.21 1024.41 o 9 0 12 76571.93 81853.94 3028.29 o 3 1 12 50704.39 48295.34 1942.49 o 5 1 12 87337.53 88956.16 2647.54 o 7 1 12 15511.50 16133.31 848.94 o 9 1 12 10950.21 15832.44 1549.49 o 11 1 12 20932.79 27385.86 1590.72 o 1 2 12 15271.96 15200.03 617.44 o 3 2 12 22936.31 21677.07 697.35 o 5 2 12 15272.15 12783.78 802.00 o 7 2 12 54113.14 60114.49 1800.14 o 9 2 12 22818.23 26898.71 1210.05 o 3 3 12 33936.96 30338.74 1290.48 o 5 3 12 68773.26 63969.27 2429.97 o 7 3 12 12099.11 14348.00 998.54 o 9 3 12 8876.73 14529.97 2188.25 o 3 4 12 36365.72 36583.90 1272.06 o 7 4 12 9665.45 17513.93 2354.41 o 9 4 12 54548.25 52214.73 1811.99 o 3 5 12 22187.47 17628.59 852.30 o 5 5 12 41949.88 38173.63 1898.00 o 7 6 12 26476.61 25639.84 1180.16 o 5 7 12 27790.12 22757.75 1366.80 o 2 0 13 118310.51 113015.90 14379.95 o 4 0 13 108750.71 112873.86 7509.50 o 6 0 13 18193.88 15663.20 1060.78 o 0 1 13 71232.67 67117.99 4156.10 o 2 1 13 12084.01 15273.83 1614.53 o 4 1 13 9437.32 10183.05 1235.24 o 2 2 13 158097.89 169464.12 8454.49 o 4 2 13 26768.44 28418.22 948.84 o 8 2 13 30590.85 29354.89 997.15 o 0 3 13 56980.52 63105.00 1672.54 o 2 3 13 7092.63 9223.91 850.38 o 2 4 13 62732.19 60874.79 1325.18 o 4 4 13 60335.16 61191.76 3294.35 o 0 5 13 28996.14 31318.88 1368.43 o 2 5 13 6697.36 11067.14 1623.31 o 2 6 13 55463.80 55121.45 1918.50 o 0 7 13 21746.38 26323.79 4460.73 o 2 8 13 20468.89 22082.02 2201.28 o 2 1 14 15621.34 15416.01 1344.15 o 0 2 14 16090.57 13482.58 1754.03 o 2 3 14 11373.79 12661.51 761.17 o 3 0 15 397117.25 434965.97 46353.71 o 5 0 15 12388.98 11833.86 587.12 o 9 0 15 36341.45 36591.09 1663.28 o 1 1 15 16054.59 16484.49 461.64 o 5 1 15 7545.40 6308.67 369.65 o 1 2 15 231091.05 237957.56 8709.78 o 3 2 15 27588.69 31185.22 1477.53 o 5 2 15 46092.75 48865.98 1800.49 o 7 2 15 77886.27 80761.70 2520.64 o 1 3 15 12909.96 14277.35 373.11 o 5 3 15 5599.07 4946.98 524.84 o 3 4 15 215521.36 232127.33 6636.28 o 5 4 15 6931.36 8387.86 1263.58 o 9 4 15 25811.07 24323.52 1364.64 o 1 5 15 8350.05 9299.12 406.38 o 1 6 15 78324.09 84493.12 1991.31 o 3 6 15 12502.43 10387.70 508.23 o 5 6 15 18622.56 19858.87 748.59 o 7 6 15 37899.52 36993.82 2026.72 o 2 0 16 26774.89 25733.96 4230.24 o 8 0 16 25790.23 28541.59 1546.03 o 4 1 16 13168.83 11756.37 935.63 o 6 1 16 20490.79 21174.96 975.31 o 0 2 16 17913.55 20314.08 931.95 o 4 2 16 8700.96 9681.16 1375.37 o 8 2 16 22909.86 21333.35 1050.86 o 6 3 16 16919.59 16084.16 981.86 o 2 4 16 14883.11 15821.20 696.15 o 8 4 16 18431.92 16164.85 1671.71 o 4 0 17 10991.67 14943.90 928.22 o 6 0 17 64654.10 71684.09 4372.56 o 0 1 17 31294.03 25861.02 1552.77 o 2 1 17 28551.15 30045.85 1856.75 o 6 1 17 19968.15 23264.93 1264.70 o 8 1 17 38262.22 44873.95 1476.67 o 4 2 17 31652.91 31834.17 899.14 o 6 2 17 21552.02 26069.66 1963.46 o 10 2 17 23371.56 27341.04 1371.69 o 0 3 17 21699.16 16325.22 904.84 o 2 3 17 22592.51 20770.48 1037.30 o 6 3 17 15537.70 16433.77 926.62 o 8 3 17 32895.43 37160.79 1275.92 o 6 4 17 42930.70 39745.37 1347.16 o 2 5 17 12956.65 16730.09 2488.97 o 8 5 17 23587.03 27710.14 2757.64 o 1 0 18 176119.98 172623.37 10386.30 o 5 0 18 26089.54 23445.60 1436.62 o 7 0 18 46213.47 49983.92 3425.61 o 1 1 18 22108.17 21148.79 1064.61 o 3 1 18 57080.32 60169.88 4308.99 o 5 1 18 10020.88 11725.99 1552.98 o 1 2 18 124593.12 116687.62 4966.27 o 5 2 18 82351.84 84271.59 3258.64 o 1 3 18 14747.95 15081.33 671.98 o 3 3 18 48654.58 51915.84 1539.00 o 5 3 18 7008.34 12505.18 1583.45 o 1 4 18 102554.57 103523.63 1914.01 o 5 4 18 17418.84 16643.73 1044.17 o 7 4 18 31700.18 30983.00 1249.11 o 1 5 18 12811.88 15633.00 1136.21 o 3 5 18 28430.46 27203.98 1062.70 o 1 6 18 52218.81 49058.63 1739.80 o 5 6 18 38540.10 36264.81 1372.04 o 3 7 18 22100.08 22111.03 1313.67 o 1 1 19 15284.23 14065.30 1026.10 o 1 3 19 11555.05 12323.14 1632.34 o 0 0 20 211630.64 229961.61 6972.07 o 2 0 20 18898.92 16605.88 1513.39 o 6 0 20 71099.39 80316.55 4606.94 o 8 0 20 21495.44 20378.52 1434.45 o 2 1 20 2014.42 2071.65 537.83 o 6 1 20 12968.50 13359.23 774.50 o 0 2 20 3135.41 3853.69 345.85 o 2 2 20 48794.47 51523.96 1764.30 o 4 2 20 122178.28 132555.16 5584.86 o 6 3 20 11699.42 12687.55 624.16 o 0 4 20 122169.75 135777.27 2870.47 o 2 4 20 10772.96 11687.71 807.57 o 6 4 20 47565.79 48517.25 1663.48 o 8 4 20 15565.07 15605.56 996.37 o 2 6 20 19473.26 21862.04 762.45 o 4 6 20 56074.17 58794.89 1419.46 o 5 0 21 25807.97 24119.52 3467.80 o 5 2 21 11380.78 13288.50 2008.97 o 5 4 21 17564.50 17658.38 2388.22 o 3 0 22 14175.70 18326.46 1832.59 o 9 0 22 21359.76 28130.96 2371.27 o 5 1 22 20625.25 24741.47 957.76 o 7 2 22 20267.58 23502.58 1093.56 o 3 3 22 7165.76 11982.94 1828.24 o 5 3 22 17543.38 20109.28 938.05 o 5 5 22 12062.98 18935.08 2822.78 o 2 0 23 88522.11 85225.12 6400.43 o 4 0 23 101889.61 113527.85 8775.79 o 0 1 23 81675.09 73662.09 4234.12 o 2 1 23 21587.36 22201.60 1049.60 o 6 1 23 11984.12 15735.54 1313.89 o 2 2 23 113914.72 110229.70 4239.18 o 4 2 23 41455.61 45367.46 2083.63 o 8 2 23 20339.58 19833.41 1527.23 o 0 3 23 70516.95 66674.14 2916.00 o 2 3 23 15688.80 14809.85 1256.88 o 6 3 23 11270.97 13477.51 2065.36 o 2 4 23 58963.72 57377.73 2194.16 o 4 4 23 69294.22 70725.24 1733.86 o 0 5 23 44040.80 36300.48 1829.73 o 2 6 23 55585.39 52377.50 1864.88 o 4 6 23 21915.85 23266.36 2287.17 o 3 0 25 54977.45 62122.10 4431.13 o 5 0 25 43566.13 42283.57 2276.31 o 3 1 25 10826.45 11324.44 622.13 o 7 1 25 13086.54 16211.20 687.22 o 1 2 25 52443.63 52616.05 1952.24 o 7 2 25 65324.38 63073.20 1539.60 o 3 3 25 9420.18 11282.34 880.73 o 7 3 25 10500.45 14117.05 825.63 o 3 4 25 36406.91 37590.03 1647.22 o 5 4 25 30923.08 31317.10 1016.33 o 1 6 25 25039.19 26916.62 940.25 o 1 0 28 85565.56 91019.22 2855.22 o 7 0 28 32543.38 33174.85 2000.74 o 3 1 28 35973.50 34860.39 1529.88 o 1 2 28 65549.24 63612.02 3440.68 o 5 2 28 48412.40 47151.01 2095.60 o 3 3 28 32848.29 28403.34 1183.30 o 1 4 28 60898.40 56582.92 3409.72 o 0 0 30 22394.89 26424.86 1520.84 o 2 0 30 25876.10 20958.97 1385.13 o 6 0 30 12266.82 13968.09 1161.80 o 4 1 30 18512.01 22221.53 1531.43 o 6 1 30 20451.80 22809.50 1347.22 o 4 2 30 50146.70 51879.45 2227.29 o 4 3 30 15388.50 17818.50 1311.67 o 0 4 30 15608.42 17222.69 966.33 o 2 4 30 18693.85 17174.71 1722.56 o 2 0 33 32260.96 30876.57 1935.00 o 4 0 33 36262.11 39352.13 2261.49 o 0 1 33 26560.36 28450.51 2471.93 o 2 2 33 44400.81 44099.87 2025.69 o 0 3 33 24779.76 27096.06 3586.94 o ÿÿ8óŸ5Û¾