data_2300477 _cell_angle_alpha 90.000 _cell_angle_beta 108.879 _cell_angle_gamma 90.000 _cell_length_a 15.5742 _cell_length_b 16.1161 _cell_length_c 20.4181 _exptl_crystal_F_000 2256.00 _reflns_d_resolution_high 0.7675 _cod_data_source_file kk5175Sn3sup20.hkl _cod_data_source_block Sn3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 883.61 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 4 0 0 153211.00 168948.78 1868.38 o 6 0 0 3723.61 3687.53 147.89 o 8 0 0 35441.96 35331.65 537.49 o 10 0 0 19452.23 19981.86 321.12 o 12 0 0 17672.05 17231.19 387.89 o 14 0 0 6920.08 7379.16 275.75 o 16 0 0 11046.39 11521.26 378.09 o 18 0 0 1863.84 1508.94 152.03 o 3 1 0 11266.94 10173.58 138.04 o 5 1 0 51942.55 51515.15 468.77 o 7 1 0 58431.09 57319.56 452.26 o 9 1 0 4264.14 3535.94 81.72 o 11 1 0 79.93 54.41 18.23 o 13 1 0 6050.98 5836.29 134.88 o 15 1 0 7107.90 7702.78 209.26 o 17 1 0 17304.52 17073.91 343.03 o 19 1 0 3376.62 3178.97 156.70 o 2 2 0 20391.59 18162.86 291.28 o 4 2 0 15887.14 14812.00 167.32 o 6 2 0 636.81 684.00 31.78 o 8 2 0 9594.80 9133.70 136.97 o 10 2 0 9347.71 9509.88 143.95 o 12 2 0 2453.16 2162.03 77.98 o 14 2 0 210.39 126.77 58.71 o 16 2 0 325.69 229.03 68.33 o 18 2 0 300.54 266.03 64.92 o 1 3 0 6668.20 5989.99 114.36 o 3 3 0 59.47 74.04 10.46 o 5 3 0 10089.58 9324.07 125.63 o 7 3 0 13245.97 12297.02 142.82 o 9 3 0 55.48 9.79 28.29 o 11 3 0 311.00 268.41 30.30 o 13 3 0 305.82 301.72 43.08 o 15 3 0 4609.20 4602.60 177.41 o 17 3 0 3240.76 3066.64 154.90 o 19 3 0 3.61 -251.81 251.81 o 0 4 0 383404.63 343419.94 5348.00 o 2 4 0 92748.55 92049.13 708.63 o 4 4 0 1293.34 1148.96 29.64 o 6 4 0 306.18 147.66 20.87 o 8 4 0 26184.07 25513.36 263.14 o 10 4 0 23603.15 24294.68 287.25 o 12 4 0 10564.26 10602.05 180.07 o 14 4 0 15569.88 14862.76 282.40 o 16 4 0 105.80 130.91 57.93 o 18 4 0 2371.49 2025.38 130.60 o 1 5 0 8718.91 10580.09 118.61 o 3 5 0 135.92 117.83 15.61 o 5 5 0 140923.53 151407.59 1097.52 o 7 5 0 76447.12 78721.18 627.60 o 9 5 0 7699.86 7034.00 114.65 o 11 5 0 0.54 -32.42 32.42 o 13 5 0 11485.70 12464.76 228.65 o 15 5 0 20686.20 22441.88 377.47 o 17 5 0 16963.91 17685.55 400.07 o 0 6 0 291427.97 298724.66 3203.03 o 2 6 0 71942.13 75404.61 698.06 o 4 6 0 16608.39 17574.82 200.06 o 6 6 0 1303.89 996.52 35.39 o 8 6 0 49481.54 51952.60 468.76 o 10 6 0 22364.48 23272.25 259.08 o 12 6 0 11916.78 12436.15 258.01 o 14 6 0 4561.66 4285.77 159.85 o 16 6 0 9.72 -50.43 67.43 o 18 6 0 94.33 190.51 187.12 o 1 7 0 153.05 78.69 12.80 o 3 7 0 1921.67 1602.36 51.40 o 5 7 0 4719.89 4541.15 97.49 o 7 7 0 6424.57 5769.70 88.45 o 9 7 0 2117.20 2012.32 72.91 o 11 7 0 192.16 157.44 36.38 o 13 7 0 1439.10 1348.04 89.24 o 15 7 0 4597.19 4598.49 180.56 o 17 7 0 1646.10 1582.09 278.14 o 0 8 0 18078.55 17005.93 329.00 o 2 8 0 2280.34 1730.22 42.74 o 4 8 0 354.14 316.49 32.14 o 6 8 0 79.54 69.84 32.65 o 8 8 0 2286.14 2124.27 60.74 o 10 8 0 1448.23 1398.18 71.56 o 12 8 0 2070.74 1866.27 86.76 o 14 8 0 802.29 684.23 80.40 o 16 8 0 32.09 50.11 89.37 o 1 9 0 199.38 188.36 20.64 o 3 9 0 1452.95 1066.60 44.75 o 5 9 0 42571.91 44184.12 455.38 o 7 9 0 33968.68 32786.48 399.35 o 9 9 0 3798.20 3496.46 111.98 o 11 9 0 99.11 77.11 26.20 o 13 9 0 6059.81 6077.88 165.47 o 15 9 0 10664.68 10966.88 394.38 o 17 9 0 8598.38 8407.28 388.01 o 0 10 0 277708.41 286691.59 2855.46 o 2 10 0 77079.63 82191.68 685.27 o 4 10 0 680.50 933.13 46.22 o 6 10 0 5334.79 5416.79 108.78 o 8 10 0 31935.20 32336.15 597.51 o 10 10 0 19740.93 21711.55 511.16 o 12 10 0 6581.58 6707.24 251.94 o 14 10 0 10666.88 10997.55 465.70 o 16 10 0 751.37 639.46 117.19 o 1 11 0 74.78 48.90 16.20 o 3 11 0 19793.95 20111.56 272.25 o 5 11 0 20330.07 21349.32 279.18 o 7 11 0 23866.03 25027.32 441.64 o 9 11 0 6112.64 6479.89 155.94 o 11 11 0 394.38 264.85 70.97 o 13 11 0 404.61 261.10 110.20 o 15 11 0 16269.98 16424.33 600.97 o 0 12 0 13558.15 13398.58 223.98 o 2 12 0 10504.28 10505.61 159.33 o 4 12 0 2514.79 2392.64 90.18 o 6 12 0 264.34 207.83 42.83 o 8 12 0 6674.70 6476.60 185.85 o 10 12 0 3774.42 3797.43 200.06 o 12 12 0 497.41 265.50 116.56 o 14 12 0 1467.53 1290.26 185.44 o 1 13 0 0.39 10.28 16.61 o 3 13 0 69.67 38.33 25.19 o 5 13 0 1272.63 1188.99 70.40 o 7 13 0 5655.81 5592.10 201.39 o 9 13 0 743.04 683.92 96.15 o 11 13 0 164.20 133.71 59.99 o 13 13 0 771.14 728.09 156.40 o 15 13 0 543.14 540.53 147.72 o 0 14 0 106645.51 105773.11 1059.27 o 2 14 0 6074.20 6081.67 125.80 o 4 14 0 1476.25 1452.06 76.23 o 6 14 0 512.58 275.08 63.54 o 8 14 0 13298.92 14074.17 403.01 o 10 14 0 11371.02 11969.51 361.78 o 12 14 0 6624.58 6469.53 357.49 o 14 14 0 1495.10 1985.71 225.73 o 1 15 0 22948.48 23616.41 279.09 o 3 15 0 15163.27 15931.75 261.77 o 5 15 0 7879.66 8279.94 219.73 o 7 15 0 19093.97 19743.40 482.79 o 9 15 0 8468.07 8357.72 374.47 o 11 15 0 239.13 132.55 188.77 o 13 15 0 5878.66 6887.44 433.29 o 0 16 0 76466.55 76387.36 1250.85 o 2 16 0 32704.23 33406.10 498.33 o 4 16 0 300.37 294.21 59.17 o 6 16 0 3933.97 4046.16 183.99 o 8 16 0 12143.46 12348.38 339.46 o 10 16 0 7040.87 6230.43 434.63 o 12 16 0 3847.04 3800.25 406.75 o 1 17 0 460.93 438.22 63.10 o 3 17 0 491.01 517.32 61.23 o 5 17 0 5816.68 5483.56 187.47 o 7 17 0 2791.26 2670.49 148.52 o 9 17 0 369.75 234.88 99.38 o 11 17 0 8.26 -89.31 89.31 o 0 18 0 1018.88 1092.17 181.84 o 2 18 0 1091.81 1012.87 143.01 o 4 18 0 71.10 202.18 67.55 o 6 18 0 206.69 71.91 49.69 o 8 18 0 1022.12 1001.60 165.39 o 1 19 0 190.37 92.91 77.24 o 3 19 0 1877.78 1955.17 159.97 o 5 19 0 9855.15 9917.76 257.35 o 7 19 0 6335.67 5848.33 271.03 o 0 20 0 28395.62 26463.96 870.51 o 2 20 0 16940.29 16561.53 472.80 o 4 20 0 6465.94 6616.96 259.14 o -19 1 1 763.28 708.47 86.06 o -17 1 1 3767.47 3800.87 160.56 o -15 1 1 4787.30 4824.38 175.76 o -13 1 1 1231.77 1169.78 69.23 o -11 1 1 3583.07 3556.06 88.23 o -9 1 1 6262.77 5315.66 93.90 o -7 1 1 34712.75 31998.73 292.31 o -5 1 1 69055.56 66083.08 708.64 o -3 1 1 129.36 154.94 18.16 o 3 1 1 17916.57 16386.01 353.51 o 5 1 1 151.12 75.16 18.18 o 7 1 1 3014.96 2462.53 70.16 o 9 1 1 1758.18 1762.69 57.97 o 11 1 1 4.37 -26.10 26.10 o 13 1 1 7456.74 7575.80 151.50 o 15 1 1 8437.52 8518.78 235.06 o 17 1 1 7930.26 7609.63 258.53 o -18 2 1 2832.12 3110.51 154.42 o -16 2 1 8300.88 8619.17 243.07 o -14 2 1 36917.85 36661.49 481.20 o -12 2 1 14813.16 14635.86 200.32 o -10 2 1 19780.42 21119.04 236.62 o -8 2 1 11153.85 11922.10 187.51 o -6 2 1 32406.30 35378.04 333.48 o -4 2 1 108629.87 112523.88 953.64 o -2 2 1 218777.95 218605.08 4096.15 o 2 2 1 89628.73 91334.47 833.69 o 4 2 1 9275.37 10113.86 165.75 o 6 2 1 21426.39 21117.69 209.94 o 8 2 1 67287.26 67696.80 736.66 o 10 2 1 67310.34 70751.95 587.86 o 12 2 1 19245.37 19958.01 255.86 o 14 2 1 87.77 3.20 34.15 o 16 2 1 15301.34 15282.68 313.56 o 18 2 1 2318.81 2326.87 132.11 o -19 3 1 4760.39 5236.90 196.20 o -17 3 1 5296.55 5737.68 235.82 o -15 3 1 29886.55 31168.01 487.19 o -13 3 1 1115.78 1127.46 71.49 o -11 3 1 2640.78 2840.91 85.16 o -9 3 1 53023.74 55751.38 490.13 o -7 3 1 168563.44 177236.61 1360.89 o -5 3 1 24029.06 23136.91 218.80 o -3 3 1 762.35 974.42 23.56 o -1 3 1 43813.98 47975.80 459.98 o 1 3 1 4633.93 5564.89 81.17 o 3 3 1 27908.11 28355.33 258.60 o 5 3 1 19392.11 18922.42 204.00 o 7 3 1 20524.72 20531.10 232.82 o 9 3 1 7825.07 8221.73 171.05 o 11 3 1 5853.39 6138.29 118.49 o 13 3 1 6032.42 6736.83 151.66 o 15 3 1 50537.72 51948.37 589.67 o 17 3 1 16792.36 17488.89 347.56 o -18 4 1 37.67 151.20 64.39 o -16 4 1 1972.94 1892.13 133.11 o -14 4 1 21907.35 21368.71 401.94 o -12 4 1 15363.76 15042.36 243.82 o -10 4 1 3564.05 3445.20 86.79 o -8 4 1 3285.19 3704.54 90.00 o -6 4 1 5432.03 5703.32 87.84 o -4 4 1 474.66 677.42 23.33 o -2 4 1 76530.34 71906.79 650.05 o 0 4 1 157660.92 144153.98 1413.39 o 2 4 1 14490.69 13756.69 171.08 o 4 4 1 1810.28 1692.54 39.62 o 6 4 1 9409.03 8610.77 121.80 o 8 4 1 47241.61 46450.34 443.28 o 10 4 1 20296.50 19736.62 312.69 o 12 4 1 442.69 475.53 42.61 o 14 4 1 1077.02 1096.77 75.16 o 16 4 1 338.88 265.37 64.21 o 18 4 1 5808.59 5492.13 225.24 o -17 5 1 621.05 513.00 76.74 o -15 5 1 225.54 209.93 57.62 o -13 5 1 708.41 663.93 56.17 o -11 5 1 227.43 204.50 28.65 o -9 5 1 315.00 334.64 26.97 o -7 5 1 399.25 363.22 28.91 o -5 5 1 260.65 190.17 18.80 o -3 5 1 196.19 174.49 16.20 o -1 5 1 0.45 9.77 10.82 o 1 5 1 394.28 381.80 22.87 o 3 5 1 311.45 300.50 26.37 o 5 5 1 61.43 53.43 14.79 o 7 5 1 254.53 254.26 24.63 o 9 5 1 51.45 36.50 22.08 o 11 5 1 75.03 1.46 48.28 o 13 5 1 147.48 83.85 33.97 o 15 5 1 60.58 77.91 51.57 o 17 5 1 276.76 241.91 80.24 o -18 6 1 784.82 659.94 185.11 o -16 6 1 3348.82 3393.52 166.71 o -14 6 1 5701.99 5609.09 183.87 o -12 6 1 8920.07 8599.92 229.71 o -10 6 1 5218.87 5167.25 105.22 o -8 6 1 352.67 235.02 33.26 o -6 6 1 2174.35 2194.27 54.93 o -4 6 1 8855.29 8178.18 104.71 o -2 6 1 29350.67 27927.34 384.50 o 0 6 1 86630.13 80676.96 733.11 o 2 6 1 16169.78 16078.59 183.55 o 4 6 1 832.64 815.95 42.58 o 6 6 1 7639.60 6766.87 88.14 o 8 6 1 39682.64 39183.68 454.01 o 10 6 1 12005.35 11466.12 197.26 o 12 6 1 1295.13 1075.38 108.24 o 14 6 1 9.38 3.77 66.22 o 16 6 1 133.57 231.26 72.12 o 18 6 1 928.44 1016.84 149.94 o -17 7 1 11110.36 12514.25 501.74 o -15 7 1 10146.72 11120.66 318.59 o -13 7 1 659.11 631.41 88.35 o -11 7 1 1941.69 1991.97 80.13 o -9 7 1 21581.46 21652.74 277.29 o -7 7 1 106565.74 111805.58 845.21 o -5 7 1 42724.39 42729.35 343.10 o -3 7 1 315.23 205.22 23.35 o -1 7 1 171.81 272.72 21.98 o 1 7 1 62423.62 63265.72 522.87 o 3 7 1 60268.61 64160.10 553.08 o 5 7 1 96.32 308.11 31.00 o 7 7 1 14982.39 15190.37 214.37 o 9 7 1 4386.31 4910.55 111.46 o 11 7 1 1606.36 1607.29 74.24 o 13 7 1 8195.36 8697.97 262.40 o 15 7 1 24092.53 25031.38 455.43 o 17 7 1 18283.25 19205.94 559.76 o -16 8 1 13915.55 14524.06 468.77 o -14 8 1 31919.04 32940.67 545.60 o -12 8 1 18273.35 19574.80 410.69 o -10 8 1 4894.47 5008.31 135.56 o -8 8 1 839.23 652.97 45.54 o -6 8 1 3777.28 4013.59 89.35 o -4 8 1 17213.37 18068.19 179.54 o -2 8 1 102365.59 108713.45 762.39 o 0 8 1 238893.42 257946.52 1656.53 o 2 8 1 10131.11 9571.26 154.64 o 4 8 1 5922.17 6749.92 125.04 o 6 8 1 3685.19 3014.50 86.55 o 8 8 1 45858.73 45742.69 612.71 o 10 8 1 43031.21 44985.51 501.30 o 12 8 1 15929.30 15912.92 257.37 o 14 8 1 4.80 24.18 33.34 o 16 8 1 3760.47 3861.08 245.39 o -17 9 1 2953.66 2922.33 221.14 o -15 9 1 961.08 1192.05 214.11 o -13 9 1 1715.64 1612.46 84.84 o -11 9 1 495.92 474.31 37.59 o -9 9 1 9708.08 9237.86 229.15 o -7 9 1 30852.12 30441.02 449.16 o -5 9 1 29117.22 28788.51 259.61 o -3 9 1 58.62 87.90 20.95 o -1 9 1 4761.65 4592.73 86.91 o 1 9 1 5469.48 5086.94 114.54 o 3 9 1 6480.19 5885.46 116.34 o 5 9 1 9607.70 10022.83 173.07 o 7 9 1 2639.07 2321.35 109.03 o 9 9 1 88.05 46.69 29.92 o 11 9 1 14.21 -18.41 36.93 o 13 9 1 3224.27 3121.85 123.09 o 15 9 1 8161.75 8321.47 345.79 o 17 9 1 8430.46 8216.33 365.79 o -16 10 1 55.42 217.25 115.44 o -14 10 1 5.61 62.53 115.61 o -12 10 1 532.48 416.78 85.49 o -10 10 1 44.63 -15.53 26.64 o -8 10 1 231.36 246.94 47.08 o -6 10 1 88.60 96.01 27.47 o -4 10 1 49.28 37.36 13.90 o -2 10 1 1207.12 1053.70 40.94 o 0 10 1 1120.16 950.63 40.17 o 2 10 1 158.86 150.57 27.83 o 4 10 1 4.18 -0.82 27.05 o 6 10 1 35.48 -13.47 33.00 o 8 10 1 278.33 240.95 51.41 o 10 10 1 199.86 191.51 50.75 o 12 10 1 144.26 101.24 45.89 o 14 10 1 4.44 58.11 94.83 o 16 10 1 54.33 195.31 98.06 o -15 11 1 7774.46 7382.82 480.62 o -13 11 1 9.79 -24.38 94.12 o -11 11 1 826.24 797.96 93.03 o -9 11 1 6739.67 6707.83 158.83 o -7 11 1 15918.29 14791.56 271.13 o -5 11 1 6868.92 6458.98 143.91 o -3 11 1 6782.24 6352.06 136.01 o -1 11 1 2726.35 2570.93 57.25 o 1 11 1 7196.55 6324.65 101.05 o 3 11 1 14537.75 14278.15 260.50 o 5 11 1 3962.61 3933.73 146.16 o 7 11 1 1763.72 1634.16 98.69 o 9 11 1 90.37 42.77 45.58 o 11 11 1 2030.66 2053.68 149.91 o 13 11 1 15.25 6.64 83.18 o 15 11 1 8491.20 7751.01 347.09 o -14 12 1 27072.65 27836.16 797.43 o -12 12 1 11386.06 12006.16 473.06 o -10 12 1 7445.23 7779.66 266.33 o -8 12 1 1232.86 1176.77 93.22 o -6 12 1 5076.10 5312.15 141.33 o -4 12 1 11092.56 11571.18 203.88 o -2 12 1 73820.52 76993.48 603.12 o 0 12 1 35556.43 37586.97 324.56 o 2 12 1 30555.51 32016.74 360.33 o 4 12 1 620.25 521.19 42.95 o 6 12 1 12476.33 12688.89 296.46 o 8 12 1 33064.05 33370.85 527.36 o 10 12 1 33137.30 33576.64 654.69 o 12 12 1 6661.05 6654.81 350.40 o 14 12 1 766.02 942.78 161.67 o -15 13 1 7729.72 8370.69 432.88 o -13 13 1 3128.70 3370.37 268.19 o -11 13 1 478.78 354.44 108.75 o -9 13 1 25965.98 27442.09 465.48 o -7 13 1 88514.51 94703.04 996.74 o -5 13 1 27072.66 28054.41 358.25 o -3 13 1 11512.50 11471.42 214.83 o -1 13 1 6354.65 6712.19 108.74 o 1 13 1 49.67 79.62 27.26 o 3 13 1 9297.11 10060.90 177.45 o 5 13 1 23520.20 24696.85 364.66 o 7 13 1 11558.26 11857.15 282.01 o 9 13 1 2008.26 1870.26 142.68 o 11 13 1 387.29 417.68 89.37 o 13 13 1 17157.49 16792.35 598.63 o -14 14 1 10452.68 10620.59 485.66 o -12 14 1 13289.35 12981.52 513.38 o -10 14 1 1921.61 2012.33 167.94 o -8 14 1 404.57 383.25 74.30 o -6 14 1 3162.59 3078.22 125.56 o -4 14 1 3674.61 3509.54 113.81 o -2 14 1 9508.83 9574.71 170.55 o 0 14 1 43705.03 44322.73 363.26 o 2 14 1 3094.93 3075.67 77.71 o 4 14 1 260.92 323.18 44.34 o 6 14 1 638.41 423.16 95.72 o 8 14 1 20722.03 20638.09 632.48 o 10 14 1 14333.06 13180.73 510.90 o 12 14 1 4201.63 4359.53 299.13 o 14 14 1 201.22 216.81 118.29 o -13 15 1 161.62 -77.32 107.07 o -11 15 1 3.95 22.45 102.95 o -9 15 1 3.98 -35.67 79.34 o -7 15 1 10.23 -16.37 62.10 o -5 15 1 370.72 408.59 63.94 o -3 15 1 479.73 434.02 55.68 o -1 15 1 971.68 936.44 40.43 o 1 15 1 76.19 59.87 26.28 o 3 15 1 15.25 6.52 31.82 o 5 15 1 50.56 -9.21 50.69 o 7 15 1 3.95 20.72 68.77 o 9 15 1 186.60 141.91 80.29 o 11 15 1 101.28 111.52 97.63 o 13 15 1 5.69 117.56 113.67 o -12 16 1 2936.83 3276.51 268.83 o -10 16 1 570.07 341.49 110.61 o -8 16 1 648.35 637.27 80.94 o -6 16 1 97.42 101.07 52.07 o -4 16 1 3305.66 3054.14 125.95 o -2 16 1 15847.61 15648.10 310.37 o 0 16 1 10221.31 9699.09 163.40 o 2 16 1 3269.88 3340.57 123.52 o 4 16 1 148.19 128.18 49.58 o 6 16 1 1926.63 1676.25 123.10 o 8 16 1 4903.00 4904.77 238.65 o 10 16 1 6855.32 6881.12 358.64 o 12 16 1 1540.63 1186.24 178.70 o -11 17 1 171.15 69.18 148.53 o -9 17 1 5675.26 5413.51 298.05 o -7 17 1 43554.70 43805.49 687.07 o -5 17 1 20724.25 20647.80 376.75 o -3 17 1 1407.32 1717.53 116.12 o -1 17 1 9905.65 10134.97 235.69 o 1 17 1 5398.28 5710.13 177.48 o 3 17 1 14297.54 15217.29 304.66 o 5 17 1 5045.44 4836.86 198.95 o 7 17 1 2064.49 2176.16 144.55 o 9 17 1 1288.93 1442.99 174.94 o -10 18 1 4557.28 4723.84 302.52 o -8 18 1 100.44 68.89 64.48 o -6 18 1 2450.95 2202.50 120.67 o -4 18 1 2416.06 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