data_2300475 _cell_angle_alpha 90.000 _cell_angle_beta 108.891 _cell_angle_gamma 90.000 _cell_length_a 15.5966 _cell_length_b 16.1294 _cell_length_c 20.4387 _exptl_crystal_F_000 2256.00 _reflns_d_resolution_high 0.7671 _[local]_cod_data_source_file kk5175Sn1sup18.hkl _[local]_cod_data_source_block Sn1 _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 884.66 _shelx_f_squared_multiplier 1.000 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 154056.56 163396.84 1935.10 o 6 0 0 3592.71 3660.58 241.54 o 8 0 0 34908.92 35404.25 877.41 o 10 0 0 19341.96 20099.05 676.94 o 12 0 0 17167.55 16736.49 901.83 o 14 0 0 6726.86 6664.77 300.79 o 16 0 0 10683.73 11628.01 891.20 o 18 0 0 1873.91 1669.98 415.81 o 3 1 0 11008.89 9998.05 216.54 o 5 1 0 51535.07 51345.38 441.66 o 7 1 0 58259.94 55887.10 637.95 o 9 1 0 4141.95 3419.97 118.08 o 11 1 0 94.17 92.21 67.85 o 13 1 0 5801.98 5284.38 385.24 o 15 1 0 6851.83 7303.78 485.52 o 17 1 0 16818.04 18171.95 807.95 o 19 1 0 3245.22 2812.35 368.94 o 2 2 0 20382.04 18511.77 981.51 o 4 2 0 15920.09 14815.25 309.02 o 6 2 0 618.30 613.89 61.88 o 8 2 0 9414.82 9249.29 247.09 o 10 2 0 9286.93 8965.70 252.84 o 12 2 0 2409.74 1817.53 133.65 o 14 2 0 199.80 242.38 122.36 o 16 2 0 326.37 386.28 177.82 o 18 2 0 289.34 29.51 146.08 o 1 3 0 6759.91 6260.31 202.86 o 3 3 0 56.64 69.38 26.09 o 5 3 0 9986.06 9509.77 284.26 o 7 3 0 13212.61 12497.85 230.92 o 9 3 0 51.97 -27.53 41.25 o 11 3 0 321.33 339.80 59.86 o 13 3 0 309.83 339.80 58.37 o 15 3 0 4510.61 4305.74 387.28 o 17 3 0 3089.89 3061.81 363.71 o 19 3 0 2.22 -144.99 144.99 o 0 4 0 385397.03 363213.28 2103.06 o 2 4 0 92841.82 92068.90 643.96 o 4 4 0 1234.64 1019.11 67.49 o 6 4 0 303.87 125.16 39.09 o 8 4 0 25783.38 25793.58 390.03 o 10 4 0 23362.55 23499.50 435.46 o 12 4 0 10517.15 10385.79 314.50 o 14 4 0 15139.50 13981.12 354.06 o 16 4 0 154.97 -81.78 230.21 o 18 4 0 2234.97 1722.53 288.56 o 1 5 0 8747.36 10027.39 224.39 o 3 5 0 137.96 109.69 29.94 o 5 5 0 140332.36 145615.02 1557.56 o 7 5 0 76118.11 77211.77 942.01 o 9 5 0 7531.42 7234.08 181.20 o 11 5 0 0.88 26.64 53.86 o 13 5 0 11340.78 12153.71 365.23 o 15 5 0 20420.70 21109.57 837.37 o 17 5 0 16146.82 16825.80 799.92 o 0 6 0 291646.72 295624.66 1672.92 o 2 6 0 72387.38 74862.66 660.61 o 4 6 0 16458.79 17397.66 308.66 o 6 6 0 1303.08 1008.52 78.91 o 8 6 0 49073.18 50298.04 547.49 o 10 6 0 22179.10 23145.22 369.37 o 12 6 0 11873.09 12220.01 393.65 o 14 6 0 4395.44 4322.35 238.94 o 16 6 0 19.55 -125.56 149.28 o 18 6 0 87.60 64.01 171.47 o 1 7 0 179.07 77.73 33.95 o 3 7 0 1949.80 1722.63 94.46 o 5 7 0 4745.09 4452.63 153.50 o 7 7 0 6364.05 5970.21 202.23 o 9 7 0 2031.10 1919.54 119.64 o 11 7 0 183.98 74.00 52.80 o 13 7 0 1386.34 1373.54 138.96 o 15 7 0 4366.83 4252.72 347.15 o 17 7 0 1588.84 1571.99 212.37 o 0 8 0 18175.48 17832.50 486.06 o 2 8 0 2220.11 2098.10 122.82 o 4 8 0 385.77 360.10 47.78 o 6 8 0 87.01 103.79 37.81 o 8 8 0 2299.44 2147.90 144.02 o 10 8 0 1431.48 1299.63 110.00 o 12 8 0 2063.92 1658.09 114.50 o 14 8 0 764.00 634.39 109.70 o 16 8 0 37.21 -37.68 120.18 o 1 9 0 210.70 190.74 51.96 o 3 9 0 1416.96 1084.98 89.37 o 5 9 0 42709.90 42897.08 463.98 o 7 9 0 33704.43 32692.50 523.61 o 9 9 0 3640.64 3618.73 224.62 o 11 9 0 89.23 72.05 51.88 o 13 9 0 5715.51 5631.26 275.75 o 15 9 0 10148.20 10334.02 450.00 o 17 9 0 8661.89 8279.47 552.67 o 0 10 0 281065.69 288797.63 2188.01 o 2 10 0 77463.09 82436.74 831.69 o 4 10 0 672.85 973.37 81.87 o 6 10 0 5501.84 5678.50 213.11 o 8 10 0 31848.51 31722.97 631.93 o 10 10 0 19405.15 19232.40 627.28 o 12 10 0 6623.14 6903.68 350.14 o 14 10 0 10445.47 10803.68 452.92 o 16 10 0 671.69 267.81 171.72 o 1 11 0 72.54 36.70 44.70 o 3 11 0 19787.63 20127.86 536.14 o 5 11 0 20676.81 20249.51 329.03 o 7 11 0 23981.87 23160.16 510.99 o 9 11 0 5986.83 6014.10 293.08 o 11 11 0 409.33 336.11 134.03 o 13 11 0 442.27 406.57 118.86 o 15 11 0 15923.89 15018.06 668.58 o 0 12 0 13602.05 13102.47 521.33 o 2 12 0 10618.67 10434.24 496.61 o 4 12 0 2560.78 2462.08 173.41 o 6 12 0 263.03 170.56 78.54 o 8 12 0 6791.63 6200.62 407.17 o 10 12 0 3885.83 3342.04 292.62 o 12 12 0 467.21 414.10 119.16 o 14 12 0 1414.21 1088.85 178.98 o 1 13 0 1.10 -7.22 80.28 o 3 13 0 63.72 101.58 79.06 o 5 13 0 1327.49 1080.42 96.51 o 7 13 0 5586.41 5421.07 260.68 o 9 13 0 714.49 460.89 146.19 o 11 13 0 184.28 42.70 105.33 o 13 13 0 734.92 573.32 158.14 o 15 13 0 522.01 744.78 221.01 o 0 14 0 107762.75 106855.89 1414.44 o 2 14 0 6209.25 5961.28 321.56 o 4 14 0 1538.38 1110.41 146.02 o 6 14 0 481.67 427.48 79.80 o 8 14 0 13520.75 12685.96 541.14 o 10 14 0 11330.82 11142.06 536.54 o 12 14 0 6496.56 6149.15 372.02 o 14 14 0 1481.04 1715.00 226.72 o 1 15 0 23040.72 24615.24 742.97 o 3 15 0 15308.71 15801.71 691.22 o 5 15 0 7972.21 8242.52 373.14 o 7 15 0 18977.34 19236.65 693.19 o 9 15 0 8535.59 8010.43 709.11 o 11 15 0 247.80 137.13 216.77 o 13 15 0 5792.14 5560.40 371.68 o 0 16 0 77848.27 82792.93 1298.88 o 2 16 0 33247.73 35426.54 1279.72 o 4 16 0 305.17 251.30 127.69 o 6 16 0 4077.37 4185.36 329.29 o 8 16 0 12129.20 12274.85 567.51 o 10 16 0 7165.31 6571.85 446.17 o 12 16 0 3986.00 4275.35 328.13 o 1 17 0 499.01 492.58 181.83 o 3 17 0 452.97 445.14 143.40 o 5 17 0 5976.73 5664.48 337.28 o 7 17 0 2949.58 2502.22 426.60 o 9 17 0 368.71 349.66 147.51 o 11 17 0 13.80 66.11 159.68 o 0 18 0 1039.88 921.41 353.77 o 2 18 0 1063.23 1070.72 227.62 o 4 18 0 93.68 -65.96 130.83 o 6 18 0 203.66 265.91 194.54 o 8 18 0 1038.67 815.10 239.19 o 1 19 0 214.78 195.10 263.98 o 3 19 0 1889.97 1777.03 311.58 o 5 19 0 9785.33 9687.72 568.29 o 7 19 0 6551.51 5336.80 1059.97 o 0 20 0 30070.31 27607.22 1632.22 o 2 20 0 17385.35 19077.31 965.77 o 4 20 0 6297.97 6098.55 467.16 o -19 1 1 748.55 1308.59 256.94 o -17 1 1 3636.98 3456.97 377.89 o -15 1 1 4557.64 4559.62 385.56 o -13 1 1 1251.34 1061.59 162.82 o -11 1 1 3548.94 3492.14 148.68 o -9 1 1 6122.23 5240.94 179.40 o -7 1 1 34541.28 32018.79 692.46 o -5 1 1 69104.34 65564.87 436.31 o -3 1 1 138.76 165.20 20.33 o 3 1 1 17962.34 16302.90 257.59 o 5 1 1 139.52 84.97 40.93 o 7 1 1 2931.75 2355.10 72.57 o 9 1 1 1697.90 1468.58 85.51 o 11 1 1 4.32 91.99 89.71 o 13 1 1 7409.44 7822.80 466.39 o 15 1 1 7972.95 8489.53 527.70 o 17 1 1 7617.16 8777.61 574.47 o -18 2 1 2599.33 2943.14 356.48 o -16 2 1 8032.54 8692.84 548.47 o -14 2 1 35834.73 35427.85 891.70 o -12 2 1 14452.73 13386.33 299.47 o -10 2 1 19480.28 21021.21 364.42 o -8 2 1 11107.05 10965.19 420.09 o -6 2 1 31934.07 34665.86 305.88 o -4 2 1 108711.66 111685.25 784.61 o -2 2 1 219375.63 217960.22 1217.96 o 2 2 1 89733.94 92379.29 641.34 o 4 2 1 9346.98 10056.41 235.25 o 6 2 1 21291.17 20609.04 415.55 o 8 2 1 66997.98 67773.66 636.37 o 10 2 1 66361.68 67048.95 1350.31 o 12 2 1 18737.60 18732.34 681.41 o 14 2 1 80.89 179.58 178.73 o 16 2 1 14826.74 13719.75 690.26 o 18 2 1 2264.15 2842.02 435.42 o -19 3 1 4612.03 4737.45 463.79 o -17 3 1 4983.49 5093.81 444.24 o -15 3 1 28984.85 30676.77 839.25 o -13 3 1 1149.07 1296.68 115.24 o -11 3 1 2626.92 2775.97 151.18 o -9 3 1 52648.20 54885.54 592.46 o -7 3 1 166841.06 169436.94 844.42 o -5 3 1 23953.76 21962.41 377.18 o -3 3 1 766.06 1026.69 69.38 o -1 3 1 43881.79 47014.04 355.30 o 1 3 1 4692.46 5482.35 141.56 o 3 3 1 27799.59 27815.58 426.45 o 5 3 1 19581.90 18377.40 360.15 o 7 3 1 20315.88 21021.23 629.64 o 9 3 1 7502.22 8053.19 291.14 o 11 3 1 5930.28 5973.31 217.08 o 13 3 1 5991.97 6251.78 158.28 o 15 3 1 48760.57 49250.38 1253.28 o 17 3 1 15929.56 16722.92 791.37 o -18 4 1 16.93 -100.52 151.77 o -16 4 1 1857.54 1897.73 278.65 o -14 4 1 21390.80 19748.41 429.97 o -12 4 1 15139.17 14456.43 388.90 o -10 4 1 3588.63 3019.72 204.50 o -8 4 1 3270.37 3787.93 133.83 o -6 4 1 5411.78 5711.28 115.67 o -4 4 1 488.90 665.93 51.20 o -2 4 1 76896.76 75143.66 761.98 o 0 4 1 158091.81 152928.09 1612.99 o 2 4 1 14758.37 14452.53 218.24 o 4 4 1 1723.84 1626.35 91.11 o 6 4 1 9361.41 8782.39 312.74 o 8 4 1 47045.43 45079.37 902.07 o 10 4 1 20243.06 19843.82 407.44 o 12 4 1 404.47 164.11 56.57 o 14 4 1 1040.45 905.22 96.88 o 16 4 1 345.38 163.65 210.50 o 18 4 1 5700.66 5382.02 482.57 o -17 5 1 599.97 349.54 157.69 o -15 5 1 211.06 298.45 118.52 o -13 5 1 693.52 630.61 100.71 o -11 5 1 242.18 225.47 34.88 o -9 5 1 311.85 255.47 52.53 o -7 5 1 455.58 476.07 41.44 o -5 5 1 268.51 266.87 39.19 o -3 5 1 223.14 264.34 29.46 o -1 5 1 1.86 -4.04 20.36 o 1 5 1 420.74 431.61 46.13 o 3 5 1 318.77 272.57 37.73 o 5 5 1 64.22 83.83 37.97 o 7 5 1 260.52 193.06 47.63 o 9 5 1 45.05 -25.43 35.63 o 11 5 1 75.20 -54.14 81.41 o 13 5 1 127.54 249.31 83.48 o 15 5 1 67.26 82.34 126.83 o 17 5 1 250.48 349.53 186.55 o -18 6 1 684.74 569.14 225.53 o -16 6 1 3220.96 2726.64 290.01 o -14 6 1 5692.01 5435.35 268.43 o -12 6 1 8735.20 7754.79 341.20 o -10 6 1 5058.01 5009.55 235.08 o -8 6 1 352.11 268.61 34.28 o -6 6 1 2181.16 2240.92 137.08 o -4 6 1 8682.34 8455.23 204.29 o -2 6 1 29542.56 28879.39 553.68 o 0 6 1 86878.91 82403.11 880.64 o 2 6 1 16142.91 15966.91 262.99 o 4 6 1 877.44 854.25 75.30 o 6 6 1 7548.96 6849.96 202.28 o 8 6 1 39745.95 39298.72 523.94 o 10 6 1 11899.86 11496.34 252.62 o 12 6 1 1243.49 1037.62 132.66 o 14 6 1 9.48 47.44 100.25 o 16 6 1 133.62 58.34 119.88 o 18 6 1 943.72 1176.02 257.08 o -17 7 1 10884.48 11369.64 684.04 o -15 7 1 9667.03 10154.62 396.95 o -13 7 1 648.10 704.08 115.37 o -11 7 1 1829.29 1761.72 131.72 o -9 7 1 21420.68 20540.30 361.50 o -7 7 1 106577.50 107051.98 818.31 o -5 7 1 42591.94 42102.45 475.27 o -3 7 1 276.09 200.95 51.89 o -1 7 1 150.04 240.43 49.71 o 1 7 1 61815.86 61838.27 709.95 o 3 7 1 60222.26 62911.86 525.34 o 5 7 1 96.80 274.52 53.23 o 7 7 1 14827.63 14832.25 320.22 o 9 7 1 4394.98 4741.69 219.42 o 11 7 1 1643.01 1569.86 82.62 o 13 7 1 8313.98 8562.45 313.23 o 15 7 1 23155.39 23724.17 723.14 o 17 7 1 17560.48 17107.26 652.07 o -18 8 1 195.22 67.87 194.42 o -16 8 1 13868.15 13390.71 508.87 o -14 8 1 31096.84 31776.03 744.54 o -12 8 1 17667.18 18419.64 371.19 o -10 8 1 4960.43 4837.10 192.53 o -8 8 1 785.17 859.71 100.14 o -6 8 1 3630.74 3812.52 185.31 o -4 8 1 17037.21 17730.56 262.72 o -2 8 1 103437.05 107213.30 1135.81 o 0 8 1 240037.06 256541.20 1285.59 o 2 8 1 10134.01 9315.36 227.49 o 4 8 1 5935.54 6583.21 177.71 o 6 8 1 3696.35 2843.58 138.55 o 8 8 1 45478.61 44789.47 732.04 o 10 8 1 42852.65 43896.27 576.37 o 12 8 1 15669.27 16352.41 305.52 o 14 8 1 4.55 -95.25 95.25 o 16 8 1 3536.91 3321.12 332.82 o -17 9 1 2786.42 2847.06 296.29 o -15 9 1 935.73 1149.99 148.39 o -13 9 1 1760.52 1606.66 207.05 o -11 9 1 491.08 405.55 75.55 o -9 9 1 9763.75 9184.75 243.99 o -7 9 1 30561.44 28503.23 473.93 o -5 9 1 29455.12 28160.63 486.33 o -3 9 1 53.86 90.12 59.47 o -1 9 1 4962.04 4862.41 196.33 o 1 9 1 5540.61 5113.02 172.35 o 3 9 1 6415.42 5712.07 197.50 o 5 9 1 9731.22 10011.94 354.42 o 7 9 1 2567.62 2520.50 156.32 o 9 9 1 75.22 19.35 73.62 o 11 9 1 16.60 -41.44 47.31 o 13 9 1 3158.49 3117.28 215.83 o 15 9 1 8032.11 7830.23 447.15 o 17 9 1 8317.61 7467.62 531.40 o -16 10 1 75.34 67.89 104.79 o -14 10 1 3.97 20.94 113.10 o -12 10 1 562.28 336.59 104.48 o -10 10 1 54.42 -31.42 31.96 o -8 10 1 216.90 288.61 104.34 o -6 10 1 80.92 103.22 41.48 o -4 10 1 36.90 24.76 34.64 o -2 10 1 1243.49 1228.52 108.61 o 0 10 1 1132.74 1150.35 109.30 o 2 10 1 144.53 227.12 51.33 o 4 10 1 0.56 -49.22 49.22 o 6 10 1 31.56 98.00 50.27 o 8 10 1 270.18 339.75 89.31 o 10 10 1 227.36 62.85 77.96 o 12 10 1 128.30 53.94 73.20 o 14 10 1 7.85 33.06 104.72 o 16 10 1 50.79 220.39 174.23 o -15 11 1 7540.11 7688.39 402.09 o -13 11 1 21.69 99.52 135.08 o -11 11 1 830.25 743.87 138.46 o -9 11 1 6862.08 6825.67 376.52 o -7 11 1 15846.97 14670.74 393.99 o -5 11 1 6799.63 6206.48 212.71 o -3 11 1 6813.08 6537.54 253.23 o -1 11 1 2802.76 2655.26 161.49 o 1 11 1 7217.07 6697.16 218.30 o 3 11 1 14608.73 14508.10 341.30 o 5 11 1 3855.95 3841.41 254.76 o 7 11 1 1741.27 1446.22 142.60 o 9 11 1 97.73 96.31 99.14 o 11 11 1 1976.15 1687.09 222.66 o 13 11 1 15.94 18.22 100.01 o 15 11 1 8330.48 8342.09 603.11 o -16 12 1 2271.40 2397.83 308.23 o -14 12 1 26619.15 25408.33 723.19 o -12 12 1 11378.52 11936.73 481.24 o -10 12 1 7481.43 7833.94 374.02 o -8 12 1 1274.74 1425.92 189.96 o -6 12 1 5179.16 5070.23 210.94 o -4 12 1 11071.62 11285.74 310.01 o -2 12 1 74608.88 78691.48 1035.92 o 0 12 1 36235.59 38336.07 861.51 o 2 12 1 30799.60 33699.37 861.46 o 4 12 1 584.71 554.43 114.55 o 6 12 1 12421.73 12143.88 363.01 o 8 12 1 33169.74 33591.12 670.26 o 10 12 1 33467.93 31983.36 1027.17 o 12 12 1 6564.17 6561.90 421.77 o 14 12 1 688.84 700.40 160.88 o -15 13 1 7593.82 7694.00 523.00 o -13 13 1 3196.58 3095.83 270.58 o -11 13 1 460.70 320.54 110.51 o -9 13 1 25918.66 26104.32 761.48 o -7 13 1 89555.95 88837.17 1529.06 o -5 13 1 27254.75 28695.90 717.25 o -3 13 1 11872.90 12011.19 617.68 o -1 13 1 6513.45 6606.35 263.77 o 1 13 1 48.20 33.50 61.36 o 3 13 1 9473.83 10022.91 405.39 o 5 13 1 23751.33 25021.74 675.30 o 7 13 1 11568.94 12204.40 393.20 o 9 13 1 1957.58 1543.11 215.82 o 11 13 1 423.34 483.73 143.72 o 13 13 1 16995.89 14877.85 565.52 o -14 14 1 10513.06 11214.43 518.37 o -12 14 1 13306.32 12166.54 511.13 o -10 14 1 1849.93 1845.46 276.96 o -8 14 1 404.09 386.75 134.95 o -6 14 1 3059.83 2929.16 230.45 o -4 14 1 3646.82 3553.22 353.02 o -2 14 1 9762.60 10243.85 884.51 o 0 14 1 44706.04 45580.68 771.49 o 2 14 1 3204.09 2715.30 235.27 o 4 14 1 206.93 77.57 129.59 o 6 14 1 652.71 613.74 135.65 o 8 14 1 20671.96 20235.15 681.19 o 10 14 1 14601.36 13392.42 590.03 o 12 14 1 4176.73 3438.18 330.74 o 14 14 1 207.92 -85.30 137.22 o -13 15 1 170.01 -14.17 125.36 o -11 15 1 6.40 -148.74 148.74 o -9 15 1 1.40 63.60 194.09 o -7 15 1 8.48 -103.93 114.41 o -5 15 1 431.58 277.08 165.42 o -3 15 1 505.13 295.29 111.51 o -1 15 1 1004.62 1099.07 326.44 o 1 15 1 83.44 29.86 82.74 o 3 15 1 11.70 -85.84 100.24 o 5 15 1 41.09 -93.80 93.80 o 7 15 1 6.38 -25.52 112.49 o 9 15 1 186.01 211.88 131.73 o 11 15 1 96.70 -43.37 133.26 o 13 15 1 2.64 -125.76 125.76 o -12 16 1 2800.68 2427.40 260.73 o -10 16 1 500.40 204.60 126.37 o -8 16 1 668.78 563.08 168.30 o -6 16 1 101.22 -49.83 79.54 o -4 16 1 3268.03 3159.67 281.54 o -2 16 1 16088.79 15748.36 643.68 o 0 16 1 10601.49 9959.80 307.81 o 2 16 1 3233.65 3610.28 269.79 o 4 16 1 165.21 -6.21 93.51 o 6 16 1 1863.55 1465.48 204.13 o 8 16 1 4857.89 4529.27 357.08 o 10 16 1 6820.34 6571.54 446.49 o 12 16 1 1605.08 1273.11 256.98 o -11 17 1 176.36 -124.26 124.26 o -9 17 1 5741.05 5374.11 399.02 o -7 17 1 43800.39 44150.11 1640.63 o -5 17 1 21304.83 22421.70 1143.25 o -3 17 1 1315.16 1575.49 213.53 o -1 17 1 10232.56 9729.57 615.53 o 1 17 1 5335.29 5894.73 487.45 o 3 17 1 14477.07 15655.68 571.90 o 5 17 1 5238.47 5147.23 383.01 o 7 17 1 2067.35 2042.09 257.23 o 9 17 1 1255.77 1107.05 202.44 o 11 17 1 1203.15 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