# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_data_Sn12In19(Se,S)41 _shelx_title ' data_Sn12In19(Se,S)41 in C2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 3257.57 _exptl_crystal_F_000 5238.00 _reflns_d_resolution_high 0.9961 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 56.2919 _cell_length_b 3.9244 _cell_length_c 15.9160 _cell_angle_alpha 90.000 _cell_angle_beta 102.559 _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 8 0 0 113867.67 111817.45 2977.09 o 10 0 0 1252.93 857.81 1059.64 o 12 0 0 58519.04 49651.80 2724.79 o 14 0 0 131806.02 140225.95 4440.40 o 16 0 0 1498.75 1564.23 1665.15 o 18 0 0 63602.80 54294.04 3481.68 o 20 0 0 166966.22 146987.47 5449.59 o 22 0 0 24962.53 28257.12 3078.01 o 24 0 0 278.92 1261.48 1665.15 o 26 0 0 37418.98 32596.61 3481.68 o 28 0 0 24420.97 21546.05 3229.39 o 30 0 0 231601.20 229790.94 8123.92 o 32 0 0 9474.56 10646.88 2775.25 o 34 0 0 31808.42 36885.63 4188.11 o 36 0 0 2219.69 4490.86 2724.79 o 38 0 0 3681.90 3330.30 2623.88 o 40 0 0 781.29 1715.61 2472.50 o 42 0 0 3967.76 -403.67 2422.04 o 44 0 0 64359.62 64234.48 6055.10 o 48 0 0 345368.06 323404.44 12640.00 o 50 0 0 29028.08 28618.74 3618.23 o 52 0 0 153726.84 125475.92 6193.26 o 54 0 0 10340.01 10663.59 2639.60 o 3 1 0 36534.59 39131.96 1884.13 o 5 1 0 8.77 -692.19 692.19 o 9 1 0 13.45 -234.74 738.85 o 13 1 0 67.49 -153.79 640.59 o 15 1 0 4290.01 5540.68 795.05 o 17 1 0 25547.18 27178.47 1229.32 o 19 1 0 226625.73 223659.77 8726.95 o 21 1 0 138319.98 107484.24 3390.23 o 25 1 0 139580.42 127686.50 6889.86 o 27 1 0 12116.49 9131.71 1250.16 o 29 1 0 130720.84 124953.10 3622.31 o 31 1 0 50.11 195.67 859.59 o 33 1 0 258466.30 245968.63 4227.45 o 35 1 0 6951.49 4956.40 1236.42 o 37 1 0 116912.94 120500.97 6623.52 o 39 1 0 4197.31 5006.50 1484.32 o 41 1 0 16898.77 15891.56 2180.70 o 43 1 0 6435.48 14589.17 2076.77 o 45 1 0 20960.69 26807.22 5497.88 o 47 1 0 3079.51 2816.70 1240.65 o 49 1 0 4252.35 4256.66 1468.64 o 53 1 0 36686.62 36459.63 4101.50 o 0 2 0 10611781.00 12053668.00 605992.06 o 2 2 0 20.44 352.33 743.80 o 4 2 0 1830.84 4317.03 829.27 o 6 2 0 981.76 543.07 874.16 o 8 2 0 56909.13 57642.37 3029.79 o 10 2 0 484.72 484.60 990.62 o 12 2 0 26450.44 27607.96 1865.85 o 14 2 0 65466.61 64410.55 2490.84 o 16 2 0 627.11 444.08 830.93 o 18 2 0 54174.88 49354.79 2320.20 o 20 2 0 81254.96 80160.99 2778.41 o 22 2 0 22575.90 25450.76 1949.86 o 24 2 0 307.64 -229.39 954.36 o 26 2 0 23864.49 25392.54 1914.44 o 28 2 0 12690.17 13365.12 1512.86 o 30 2 0 145533.45 139039.98 4690.30 o 32 2 0 8001.00 7615.90 1800.29 o 34 2 0 19943.31 21401.08 2355.70 o 36 2 0 2415.38 8169.53 3293.31 o 38 2 0 2308.01 4759.53 1572.27 o 40 2 0 33.46 1848.64 2043.60 o 42 2 0 3124.62 2008.57 1655.33 o 44 2 0 41887.84 44602.82 4516.21 o 46 2 0 8982.25 13551.00 2736.14 o 1 3 0 4979.90 6343.62 1366.13 o 3 3 0 3396.41 1859.51 1281.24 o 5 3 0 108.81 2551.17 1451.05 o 7 3 0 30970.69 35555.27 2311.77 o 9 3 0 664.12 1629.58 1039.60 o 11 3 0 90882.48 90237.65 3597.88 o 13 3 0 271.43 668.09 965.17 o 15 3 0 81.74 48.04 1015.92 o 17 3 0 4139.45 2616.09 1293.11 o 19 3 0 68869.77 69740.75 3787.24 o 21 3 0 29811.16 33884.18 2631.48 o 23 3 0 730.34 132.35 1176.09 o 25 3 0 55262.71 47537.24 2891.66 o 27 3 0 5012.73 6754.30 1508.47 o 29 3 0 48334.91 50787.84 3551.09 o 31 3 0 16.80 1017.32 1366.73 o 33 3 0 118560.19 102454.98 5250.36 o 35 3 0 3210.00 2519.91 1558.49 o -54 0 1 278.02 2827.77 1641.67 o -52 0 1 6880.66 5850.23 2229.46 o -50 0 1 35160.24 32592.37 3666.73 o -48 0 1 1006.33 3872.15 1878.80 o -46 0 1 43792.98 34782.96 3620.33 o -44 0 1 28961.33 28588.40 3281.98 o -42 0 1 336932.53 297248.94 11782.21 o -40 0 1 30352.51 40981.07 4667.47 o -38 0 1 20739.72 22706.61 3885.35 o -36 0 1 42338.04 36986.55 4389.95 o -34 0 1 496.82 1160.56 2018.37 o -32 0 1 14349.34 21041.46 3380.76 o -30 0 1 43532.04 44807.72 4137.65 o -28 0 1 36469.28 38449.86 3784.44 o -26 0 1 55633.80 55757.35 4137.65 o -24 0 1 1105505.75 1033050.00 14532.23 o -22 0 1 233757.30 226208.34 6761.52 o -20 0 1 2414421.25 2461548.00 20688.25 o -18 0 1 100491.28 85326.41 4137.65 o -14 0 1 43324.11 36683.79 2825.71 o -12 0 1 783400.56 807901.38 9334.94 o -10 0 1 617.03 199.18 666.72 o -8 0 1 10684.18 9690.92 873.61 o -6 0 1 19148.92 16625.61 1160.56 o -2 0 1 27.75 0.00 252.30 o 0 0 1 216.95 -45.87 175.24 o 10 0 1 374.20 -378.44 820.64 o 12 0 1 24048.50 21546.05 2371.58 o 14 0 1 5953.05 6811.98 1866.99 o 16 0 1 19188.42 23009.37 2674.33 o 18 0 1 44100.72 36330.58 3229.39 o 20 0 1 25544.84 26491.05 3078.01 o 22 0 1 8686.21 14179.02 2775.25 o 24 0 1 62248.23 53385.77 4036.73 o 26 0 1 29509.13 28458.96 3481.68 o 28 0 1 3767.86 5550.51 2068.82 o 30 0 1 11194.70 12816.62 2876.17 o 32 0 1 130038.95 128670.82 6610.15 o 34 0 1 5759.15 1311.94 2220.20 o 36 0 1 2665.69 -1009.18 1665.15 o 38 0 1 279.53 1866.99 2169.74 o 40 0 1 91586.88 100665.99 6811.98 o 42 0 1 125568.52 118629.45 7467.95 o 44 0 1 4259.52 -857.81 2472.50 o 46 0 1 11241.47 17458.86 4087.19 o 48 0 1 6507.62 5550.51 3027.55 o 50 0 1 100990.48 110505.52 7922.09 o 54 0 1 80754.77 78866.61 5191.34 o -53 1 1 30880.76 41237.68 4768.39 o -51 1 1 5992.71 4956.58 1985.72 o -49 1 1 176.07 1020.40 1690.38 o -47 1 1 1857.76 2772.52 1519.34 o -45 1 1 320.57 3268.40 1613.49 o -43 1 1 43363.39 43125.96 2885.80 o -41 1 1 747.06 946.88 1241.57 o -39 1 1 3801.98 2240.18 1330.71 o -37 1 1 187674.97 163607.78 6429.76 o -35 1 1 155195.02 138251.11 3534.33 o -33 1 1 2864.61 4252.61 1067.86 o -31 1 1 7129.75 6154.24 1118.70 o -29 1 1 4207.04 4500.05 1038.35 o -27 1 1 1062191.38 1042797.25 37297.00 o -25 1 1 2946.97 2774.52 899.32 o -23 1 1 31804.26 26414.20 1359.99 o -21 1 1 1455.05 1026.02 677.99 o -19 1 1 182876.73 169951.11 6589.49 o -17 1 1 11518.46 17448.74 1411.84 o -15 1 1 279066.47 269037.09 14154.34 o -13 1 1 130992.90 139886.89 4726.76 o -7 1 1 18374.88 17274.59 1276.52 o -5 1 1 81025.97 87627.41 4202.38 o -3 1 1 2052.24 1243.11 652.15 o -1 1 1 32953.79 32231.04 1066.85 o 1 1 1 1079.38 341.33 544.63 o 3 1 1 46672.58 41357.89 1191.07 o 5 1 1 55039.89 48042.16 1882.63 o 7 1 1 27373.39 22423.58 1125.19 o 9 1 1 9737.49 13029.91 992.44 o 15 1 1 12508.96 12882.66 999.10 o 17 1 1 713219.88 678644.13 14449.58 o 19 1 1 826.49 203.32 649.45 o 21 1 1 1554995.50 1533521.63 49544.05 o 23 1 1 15271.13 16058.32 1132.87 o 25 1 1 1288043.50 1245443.50 45356.29 o 27 1 1 13415.43 14406.32 1426.83 o 29 1 1 57453.61 62102.42 2982.40 o 31 1 1 1732.46 1698.69 954.63 o 33 1 1 23944.44 25337.84 1809.69 o 35 1 1 37.14 -206.72 845.02 o 37 1 1 2267.41 2530.16 1276.85 o 39 1 1 204971.98 193855.83 6495.69 o 41 1 1 185589.94 185341.05 8574.00 o 43 1 1 138236.20 164093.63 5129.04 o 45 1 1 43125.10 50499.88 3192.79 o 47 1 1 41183.71 50098.30 3197.51 o 49 1 1 1626.08 2874.53 1355.45 o 51 1 1 780.08 8182.85 3380.76 o -46 2 1 29632.55 27482.93 3583.58 o -44 2 1 21104.38 23411.18 3477.57 o -42 2 1 222413.19 206430.27 19805.22 o -40 2 1 18752.45 24310.48 3513.26 o -38 2 1 17199.40 25949.72 2556.85 o -36 2 1 22388.65 35265.03 7681.70 o -34 2 1 32.94 4619.82 3443.78 o -32 2 1 8188.94 13309.65 2052.25 o -30 2 1 24984.21 32471.97 2202.74 o -28 2 1 23837.47 21794.44 1839.33 o -26 2 1 34061.10 34597.55 2964.24 o -24 2 1 633866.19 601736.06 13386.43 o -22 2 1 123578.50 119288.40 3553.31 o -20 2 1 1194520.75 1167147.63 40830.08 o -18 2 1 40198.33 38109.27 2183.16 o -16 2 1 753713.38 776169.31 23131.27 o -14 2 1 23997.51 24478.53 1825.95 o -12 2 1 427628.66 413621.38 19883.00 o -10 2 1 2.10 -175.57 920.49 o -8 2 1 6125.99 7107.38 1282.07 o -6 2 1 7829.63 6094.81 1238.74 o -4 2 1 3781.12 3956.26 1057.60 o -2 2 1 1981.35 3224.29 813.85 o 0 2 1 231.47 1088.28 695.85 o 2 2 1 9449.08 11729.50 1203.19 o 4 2 1 3785.78 2922.15 773.73 o 8 2 1 1360.82 1002.29 666.75 o 10 2 1 904.12 624.01 806.89 o 12 2 1 9638.08 8930.25 1294.86 o 14 2 1 2609.50 1770.56 1014.43 o 16 2 1 14242.69 13498.48 1490.27 o 18 2 1 25019.88 21849.28 1774.23 o 20 2 1 9057.52 6487.68 1279.40 o 22 2 1 3112.68 3922.17 1166.95 o 24 2 1 25118.51 23107.85 1874.04 o 26 2 1 20552.40 20286.15 2651.07 o 28 2 1 1222.12 2322.32 1110.51 o 30 2 1 7873.48 6467.81 2079.20 o 32 2 1 78347.44 83653.31 3731.92 o 34 2 1 3734.95 4439.94 1902.07 o 36 2 1 2893.58 2651.01 1487.36 o 38 2 1 199.50 1932.07 1853.24 o 40 2 1 55199.32 52848.91 4295.51 o 42 2 1 73354.16 65820.43 4695.18 o 44 2 1 2791.20 2243.95 1736.18 o 46 2 1 6127.68 9029.53 2361.65 o -35 3 1 55776.00 48503.75 3509.56 o -33 3 1 208.42 22.63 1374.29 o -31 3 1 6902.33 9122.54 1760.39 o -29 3 1 2170.46 4696.19 1627.57 o -27 3 1 396058.03 410959.81 14114.74 o -25 3 1 1488.00 2419.82 1908.19 o -23 3 1 11645.66 11368.42 1806.85 o -21 3 1 181.15 -152.36 1207.31 o -19 3 1 34678.32 34204.08 2469.49 o -17 3 1 986.68 956.61 1159.28 o -15 3 1 68448.09 65899.61 3131.75 o -13 3 1 31058.52 32943.77 2511.43 o -11 3 1 3115.13 1817.10 1156.95 o -9 3 1 44368.39 48284.00 2688.35 o -7 3 1 2940.63 2791.11 1408.35 o -5 3 1 23684.02 27494.21 2206.79 o -3 3 1 21.82 -226.37 968.46 o -1 3 1 4368.33 5000.01 1363.26 o 1 3 1 1608.76 3060.47 1044.14 o 3 3 1 3206.67 3855.09 2308.76 o 5 3 1 9963.81 13000.10 1942.48 o 7 3 1 7461.16 10323.98 1540.39 o 9 3 1 2313.40 3133.72 1201.72 o 11 3 1 1138.86 779.78 1189.58 o 13 3 1 10160.32 9290.18 1616.42 o 15 3 1 4012.85 5560.42 1405.26 o 17 3 1 259389.81 240064.63 8500.95 o 19 3 1 74.36 -253.86 1230.85 o 21 3 1 533421.44 524904.13 18375.38 o 23 3 1 8134.66 8698.62 1719.86 o 25 3 1 556087.31 562026.63 14562.69 o 27 3 1 4255.81 3568.54 1301.49 o 29 3 1 19411.13 25550.19 2777.06 o 31 3 1 1684.99 3102.11 1452.08 o 33 3 1 10631.64 12888.72 2191.97 o -56 0 2 1339.99 1484.56 1525.49 o -54 0 2 3845.32 1093.28 1197.16 o -52 0 2 16826.40 12447.35 2529.68 o -50 0 2 2426.35 2051.32 1570.91 o -48 0 2 5761.14 6753.12 2193.98 o -46 0 2 3064.70 1019.38 4667.47 o -44 0 2 224960.61 227019.86 7178.31 o -40 0 2 904011.56 935293.75 15617.11 o -38 0 2 69786.40 98570.46 6610.15 o -36 0 2 342580.00 343059.22 7758.37 o -34 0 2 427.27 4117.81 2724.79 o -32 0 2 612142.94 659201.50 9998.68 o -30 0 2 10478.08 10994.52 1887.00 o -28 0 2 201934.36 183328.72 11328.07 o -26 0 2 68107.64 67573.63 3193.21 o -24 0 2 133584.48 125360.97 6256.94 o -22 0 2 231335.14 232606.00 7594.10 o -20 0 2 177822.06 178677.11 4334.13 o -18 0 2 194417.75 183302.34 7594.11 o -16 0 2 10812.97 8111.95 2019.05 o -14 0 2 12315.00 15010.17 1330.78 o -8 0 2 11117.21 11748.46 1603.59 o -4 0 2 601.23 807.35 506.51 o -2 0 2 6268.68 6723.14 1382.47 o 0 0 2 625.70 429.58 625.36 o 4 0 2 8064.86 4393.65 945.65 o 6 0 2 39969.95 33125.21 7367.03 o 8 0 2 10658.15 13125.68 1136.89 o 10 0 2 32716.11 29543.14 3003.23 o 12 0 2 53593.69 46608.07 8956.50 o 14 0 2 8760.09 7435.84 1609.08 o 16 0 2 501761.66 356416.38 109445.89 o 18 0 2 10021.72 7123.22 1730.20 o 20 0 2 87067.95 75537.34 4490.86 o 22 0 2 1287.47 1967.91 1766.07 o 24 0 2 346350.88 340044.19 9133.10 o 26 0 2 631835.25 600161.00 12412.95 o 28 0 2 48119.94 37541.60 3935.81 o 30 0 2 50296.61 50307.77 4490.86 o 32 0 2 33588.61 34564.51 4238.57 o 34 0 2 4310.38 6559.69 2775.25 o 36 0 2 2021.61 -1160.56 1866.99 o 38 0 2 32057.84 36582.88 4894.54 o 40 0 2 8425.74 15541.42 3733.98 o 42 0 2 173477.80 167120.67 8628.51 o 46 0 2 260815.80 315369.63 12261.57 o 48 0 2 13891.53 21243.30 4440.40 o 50 0 2 60570.41 72863.00 6660.61 o 52 0 2 13078.03 7417.49 3481.68 o -51 1 2 93830.18 93310.98 5441.11 o -49 1 2 1885.95 1659.18 1512.09 o -47 1 2 11416.83 17825.60 3038.10 o -43 1 2 8518.73 12468.50 1948.78 o -41 1 2 4614.34 6627.79 1546.75 o -39 1 2 200946.16 197109.72 5130.12 o -35 1 2 86518.58 88939.47 2654.25 o -33 1 2 708.50 1368.20 806.31 o -31 1 2 4781.63 5847.76 1116.72 o -29 1 2 29280.13 24792.52 1599.96 o -27 1 2 87892.41 75240.13 2678.60 o -25 1 2 45599.30 44305.43 1731.44 o -23 1 2 72.57 58.13 722.80 o -21 1 2 30968.21 30498.06 1753.01 o -19 1 2 5981.08 5967.03 902.91 o -17 1 2 231714.84 226655.38 10895.59 o -15 1 2 2436.00 4151.04 1070.30 o -13 1 2 208224.22 205453.91 8678.77 o -11 1 2 178208.06 179318.94 7013.67 o -9 1 2 164536.63 150685.86 8200.82 o -7 1 2 51152.87 45377.44 2316.04 o -5 1 2 7055.87 8881.95 1203.33 o -3 1 2 43281.21 45671.81 2073.24 o -1 1 2 1627.13 1856.49 574.58 o 1 1 2 223465.02 238553.83 5468.07 o 3 1 2 34970.02 28858.39 1197.65 o 7 1 2 8738.52 7087.72 909.03 o 11 1 2 33318.28 30829.07 1418.10 o 13 1 2 229267.73 216133.88 4696.01 o 15 1 2 106147.44 104575.50 4564.14 o 17 1 2 98179.29 95808.58 3078.49 o 19 1 2 202120.08 194100.78 5405.73 o 21 1 2 176948.36 163245.55 5092.35 o 23 1 2 225969.45 202533.00 7002.73 o 25 1 2 156326.81 140894.84 5738.50 o 27 1 2 55744.44 50678.54 2879.46 o 29 1 2 26045.13 30110.17 1958.23 o 31 1 2 19904.05 18967.53 1755.24 o 33 1 2 6714.94 8469.39 1390.59 o 35 1 2 9188.89 9172.71 1876.59 o 37 1 2 7419.73 18114.22 3341.88 o 39 1 2 118088.22 113856.91 6322.28 o 41 1 2 65834.42 64747.52 3399.50 o 43 1 2 204538.22 247285.23 8007.76 o 47 1 2 4051.79 2913.03 1297.92 o 49 1 2 27588.58 33474.07 3052.93 o 51 1 2 12054.06 8357.31 1725.11 o -48 2 2 4503.84 1574.33 1614.69 o -46 2 2 2718.13 2195.83 1826.09 o -44 2 2 154367.03 152513.94 8931.27 o -42 2 2 50240.06 65859.38 4746.37 o -40 2 2 590263.63 601020.81 47381.15 o -38 2 2 37951.07 49630.07 2978.40 o -36 2 2 233131.23 258524.31 8486.63 o -34 2 2 15.53 1074.62 1227.82 o -32 2 2 338304.69 320626.25 7542.46 o -30 2 2 6436.23 5201.63 1316.51 o -28 2 2 123765.76 109538.43 4886.99 o -26 2 2 33457.35 35368.39 2217.47 o -24 2 2 75554.33 77081.56 2970.11 o -22 2 2 143560.30 135123.11 6168.83 o -20 2 2 104150.35 103471.77 3269.09 o -18 2 2 120949.06 114929.16 4377.17 o -16 2 2 4268.59 2747.55 1203.75 o -14 2 2 1466.03 1818.79 1094.72 o -12 2 2 7297.27 7121.79 1399.02 o -10 2 2 2694.65 2719.06 1169.75 o -8 2 2 8048.26 9191.39 1435.14 o -6 2 2 1299.34 1939.12 1059.18 o -4 2 2 15.56 -136.32 772.61 o -2 2 2 4045.31 3878.05 906.40 o 0 2 2 3.07 -526.80 526.80 o 2 2 2 917.64 1844.08 697.15 o 4 2 2 842.41 403.03 600.71 o 6 2 2 32497.00 34694.63 1533.33 o 8 2 2 12437.06 17309.44 1237.60 o 10 2 2 25061.76 23888.93 1379.71 o 12 2 2 27716.54 31463.79 1497.02 o 14 2 2 4405.28 5669.62 979.32 o 16 2 2 259137.84 239236.81 4653.33 o 18 2 2 4339.63 5652.19 927.90 o 20 2 2 56876.42 52107.75 1836.60 o 22 2 2 64.85 -406.49 611.37 o 24 2 2 184424.36 175323.52 4009.95 o 26 2 2 342756.09 326358.13 6088.71 o 28 2 2 28629.37 27476.78 2089.28 o 30 2 2 25035.19 32002.28 2823.16 o 32 2 2 18736.54 26558.34 2621.38 o 34 2 2 1613.50 4786.62 1675.31 o 36 2 2 1305.22 1268.34 1541.83 o 38 2 2 19948.83 34084.39 7493.18 o 40 2 2 4886.61 4877.72 2097.44 o 42 2 2 109996.93 105100.72 5831.63 o 44 2 2 356.74 3258.50 1513.77 o -35 3 2 23732.36 22711.37 2891.20 o -33 3 2 155.80 636.97 1347.77 o -31 3 2 532.71 724.90 1225.54 o -29 3 2 15418.53 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