# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2239072 _cell_angle_alpha 87.846 _cell_angle_beta 89.747 _cell_angle_gamma 80.524 _cell_length_a 6.8187 _cell_length_b 11.3345 _cell_length_c 11.3727 _exptl_crystal_F_000 730.00 _reflns_d_resolution_high 0.8301 _cod_data_source_file wm2792Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title '[K9F2][Y3Si12O32]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.50 _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' 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 -7 1 0 1167.75 1209.11 220.02 o -6 1 0 27.08 52.77 124.57 o -5 1 0 1957.41 1739.16 251.62 o -4 1 0 1106.75 1276.23 149.92 o -3 1 0 3467.80 4009.80 292.28 o -2 1 0 22021.52 23037.58 1049.14 o -1 1 0 3556.72 3800.00 121.92 o 1 1 0 124.84 159.66 18.85 o 2 1 0 230.63 123.90 57.15 o -7 2 0 1765.27 1444.46 264.93 o -6 2 0 4310.88 4875.06 444.44 o -5 2 0 879.09 913.31 77.71 o -4 2 0 5786.81 6008.65 467.13 o -3 2 0 2426.30 2863.07 58.83 o -2 2 0 3499.91 3419.11 60.20 o -1 2 0 100.70 92.31 23.09 o 0 2 0 1121.04 1128.42 27.62 o 1 2 0 333.13 405.93 29.47 o 2 2 0 48618.12 48553.54 753.80 o 3 2 0 943.58 1026.59 41.21 o 4 2 0 2200.56 2079.54 249.86 o 5 2 0 893.45 932.56 77.71 o 6 2 0 2544.14 2138.66 193.61 o -7 3 0 4371.84 3875.37 224.24 o -6 3 0 1712.38 1780.84 123.16 o -5 3 0 608.11 678.03 75.47 o -4 3 0 321.71 391.42 47.46 o -3 3 0 28145.68 29454.77 426.27 o -2 3 0 1440.51 1865.43 52.32 o -1 3 0 2247.16 2090.34 35.14 o 0 3 0 3199.00 3305.17 35.10 o 1 3 0 1332.91 1281.81 38.30 o 2 3 0 1349.25 1589.90 36.97 o 3 3 0 1555.52 1449.36 42.70 o 4 3 0 2563.45 2882.16 62.57 o 5 3 0 291.63 334.86 73.35 o 6 3 0 1344.34 1249.42 126.95 o 7 3 0 666.19 661.66 131.95 o 8 3 0 364.90 330.03 144.03 o -7 4 0 1671.40 1709.61 189.79 o -6 4 0 1641.28 1554.18 120.04 o -5 4 0 15.45 27.09 67.42 o -4 4 0 4433.57 4607.43 164.26 o -3 4 0 6034.63 6457.52 162.91 o -2 4 0 27489.35 28580.45 401.58 o -1 4 0 5048.97 5015.74 123.47 o 0 4 0 123.17 201.48 22.97 o 1 4 0 20562.89 20527.91 307.78 o 2 4 0 12980.02 12726.32 187.90 o 3 4 0 186.56 147.83 30.97 o 4 4 0 5651.83 5915.65 115.65 o 5 4 0 1088.84 1100.95 83.10 o 6 4 0 2652.86 2725.82 129.79 o 7 4 0 768.42 697.90 112.56 o 8 4 0 60.18 166.82 116.05 o -7 5 0 362.52 404.21 170.54 o -6 5 0 1791.41 1657.82 171.01 o -5 5 0 1477.07 1630.75 90.04 o -4 5 0 1586.75 1794.05 71.41 o -3 5 0 3645.65 3934.03 69.41 o -2 5 0 1190.88 1248.14 40.52 o -1 5 0 582.98 548.29 31.61 o 0 5 0 1149.12 1404.07 34.33 o 1 5 0 671.78 607.64 26.01 o 2 5 0 2764.17 2760.54 51.13 o 3 5 0 734.32 765.00 39.82 o 4 5 0 2856.66 2967.83 58.81 o 5 5 0 2960.00 3109.66 85.36 o 6 5 0 3154.67 3322.64 135.67 o 7 5 0 1986.22 2045.24 136.74 o 8 5 0 4.45 70.35 123.38 o -6 6 0 8819.04 8679.84 284.61 o -5 6 0 8.03 35.21 60.59 o -4 6 0 5380.20 4741.90 771.29 o -3 6 0 72.97 90.00 38.43 o -2 6 0 6820.66 6828.67 127.07 o -1 6 0 1191.11 1196.76 40.43 o 0 6 0 31672.63 31027.88 392.56 o 1 6 0 3434.06 3111.43 48.40 o 2 6 0 474.25 484.86 43.48 o 3 6 0 539.99 548.37 41.24 o 4 6 0 11405.03 11387.79 184.97 o 5 6 0 429.15 398.87 55.98 o 6 6 0 4487.87 4655.18 134.74 o 7 6 0 2440.68 2464.14 140.56 o -6 7 0 1633.58 1635.73 185.35 o -5 7 0 4754.92 4843.11 214.22 o -4 7 0 260.12 215.34 56.50 o -3 7 0 1062.34 1123.54 53.25 o -2 7 0 8603.74 8741.19 147.58 o -1 7 0 5739.85 5777.07 72.14 o 0 7 0 1004.83 1048.56 43.43 o 1 7 0 1014.21 976.86 33.98 o 2 7 0 64.72 78.07 37.73 o 3 7 0 4201.36 4323.40 66.95 o 4 7 0 3423.48 3387.65 71.53 o 5 7 0 206.56 278.01 58.70 o 6 7 0 1008.96 1124.65 95.30 o 7 7 0 226.81 353.65 107.03 o -5 8 0 195.39 223.63 138.11 o -4 8 0 1736.84 1812.98 120.66 o -3 8 0 10.19 29.37 27.08 o -2 8 0 7223.66 7064.05 163.64 o -1 8 0 4254.10 4332.57 73.62 o 0 8 0 3779.83 3775.63 66.62 o 1 8 0 4.07 -6.49 25.78 o 2 8 0 10752.16 10536.60 180.63 o 3 8 0 5008.12 5163.04 79.14 o 4 8 0 4408.78 4595.99 90.14 o 5 8 0 123.56 111.76 57.58 o 6 8 0 1237.32 1314.13 84.66 o 7 8 0 225.30 248.57 105.31 o -5 9 0 123.91 196.32 140.81 o -4 9 0 868.67 980.62 111.76 o -3 9 0 2728.95 2696.13 89.03 o -2 9 0 2247.15 2216.15 74.21 o -1 9 0 197.90 148.64 41.45 o 0 9 0 6.40 13.06 43.60 o 1 9 0 1127.49 1091.78 32.23 o 2 9 0 236.67 210.67 26.48 o 3 9 0 2805.74 2780.99 66.89 o 4 9 0 877.85 765.46 57.07 o 5 9 0 2305.05 2370.57 85.55 o 6 9 0 37.82 72.54 67.69 o -4 10 0 4288.55 4355.30 256.26 o -3 10 0 424.23 597.39 97.88 o -2 10 0 2421.80 2578.16 91.24 o -1 10 0 282.06 303.95 80.41 o 0 10 0 5677.73 5681.21 171.26 o 1 10 0 2678.65 2472.73 55.25 o 2 10 0 869.55 688.39 91.67 o 3 10 0 783.88 759.51 33.87 o 4 10 0 165.15 199.90 49.53 o 5 10 0 327.40 308.14 65.02 o 6 10 0 2090.37 2149.18 109.41 o -3 11 0 458.65 520.44 103.60 o -2 11 0 61.86 105.95 94.93 o -1 11 0 732.30 901.64 110.00 o 0 11 0 1188.97 1174.70 115.68 o 1 11 0 179.65 238.47 42.00 o 2 11 0 16.67 44.29 70.35 o 3 11 0 46.01 22.05 84.60 o 4 11 0 162.58 78.95 93.41 o 5 11 0 1551.69 1546.01 101.96 o -2 12 0 1664.63 1718.14 217.09 o -1 12 0 13.84 75.66 141.04 o 0 12 0 3052.96 2881.41 156.82 o 1 12 0 124.63 210.75 100.71 o 2 12 0 2455.36 2357.11 162.07 o 3 12 0 125.84 108.37 131.48 o 4 12 0 3030.13 2922.28 180.89 o 5 12 0 5.63 104.24 105.53 o 0 13 0 208.72 21.08 59.02 o 1 13 0 249.71 159.20 98.60 o 2 13 0 4.54 265.27 96.10 o 3 13 0 789.87 557.81 130.17 o -3 -13 1 565.25 539.54 122.58 o -2 -13 1 1354.33 963.92 196.22 o -1 -13 1 477.05 208.92 93.45 o 0 -13 1 323.41 -52.96 194.17 o -4 -12 1 4704.41 4584.68 242.67 o -3 -12 1 41.48 62.44 116.10 o -2 -12 1 3299.04 2972.48 175.66 o -1 -12 1 80.86 91.77 102.53 o 0 -12 1 2347.31 2239.84 242.77 o 1 -12 1 19.17 293.22 143.14 o 2 -12 1 4262.36 3710.57 282.22 o -5 -11 1 144.12 258.26 79.19 o -4 -11 1 193.39 115.37 58.78 o -3 -11 1 9484.14 9362.44 244.11 o -2 -11 1 3441.11 3476.53 117.34 o -1 -11 1 2086.50 2010.72 81.30 o 0 -11 1 1942.99 1571.42 392.23 o 1 -11 1 510.17 513.79 97.79 o 2 -11 1 1585.77 1391.17 124.33 o 3 -11 1 2174.02 1870.25 148.39 o -6 -10 1 1285.39 1335.18 92.80 o -5 -10 1 55.05 64.70 67.58 o -4 -10 1 3080.17 3243.34 99.73 o -3 -10 1 2149.87 2121.56 59.78 o -2 -10 1 1703.15 1767.34 75.33 o -1 -10 1 3348.89 3311.39 81.20 o 0 -10 1 72.08 84.47 51.59 o 1 -10 1 2031.04 1919.99 100.17 o 2 -10 1 6615.04 6217.14 211.13 o 3 -10 1 44.89 66.89 102.97 o 4 -10 1 733.75 835.57 119.84 o -6 -9 1 221.28 220.53 74.66 o -5 -9 1 3917.47 4163.44 104.25 o -4 -9 1 1448.28 1521.01 68.24 o -3 -9 1 283.40 438.55 60.91 o -2 -9 1 8.85 -8.61 34.27 o -1 -9 1 3961.06 4051.44 67.40 o 0 -9 1 170.23 175.27 49.94 o 1 -9 1 9686.42 9211.34 219.89 o 2 -9 1 15.86 21.94 47.29 o 3 -9 1 611.08 574.55 46.79 o 4 -9 1 1397.78 1370.18 123.90 o 5 -9 1 2579.29 2855.67 162.86 o -7 -8 1 347.85 328.47 108.56 o -6 -8 1 7801.13 7823.67 204.92 o -5 -8 1 9.08 13.35 59.45 o -4 -8 1 5418.49 5474.41 107.13 o -3 -8 1 194.04 235.03 47.62 o -2 -8 1 1646.29 1663.95 43.83 o -1 -8 1 3586.37 3566.29 77.22 o 0 -8 1 7288.68 6848.62 136.16 o 1 -8 1 2899.75 2925.78 75.57 o 2 -8 1 86.78 97.21 42.83 o 3 -8 1 1103.66 1066.26 35.58 o 4 -8 1 188.09 243.11 92.58 o 5 -8 1 1069.50 1060.42 118.87 o -7 -7 1 291.43 184.59 105.58 o -6 -7 1 3612.59 3657.66 112.58 o -5 -7 1 3301.17 3136.58 88.93 o -4 -7 1 9.78 105.08 48.24 o -3 -7 1 903.95 962.87 47.26 o -2 -7 1 7279.79 7236.04 141.85 o -1 -7 1 6460.35 6582.90 64.65 o 0 -7 1 2751.70 2612.06 58.38 o 1 -7 1 2749.17 2586.26 52.93 o 2 -7 1 303.87 272.59 36.23 o 3 -7 1 14243.40 13975.09 429.67 o 4 -7 1 3232.58 3148.02 69.64 o 5 -7 1 556.90 775.64 106.50 o 6 -7 1 276.38 260.48 155.67 o -7 -6 1 442.68 473.76 112.52 o -6 -6 1 1802.14 1963.66 89.43 o -5 -6 1 2017.83 1970.05 75.08 o -4 -6 1 1712.90 1699.06 58.20 o -3 -6 1 2978.04 3011.51 64.15 o -2 -6 1 13911.07 13623.80 196.96 o -1 -6 1 66.58 140.30 26.32 o 0 -6 1 2063.45 2044.56 49.12 o 1 -6 1 7621.29 7563.72 176.18 o 2 -6 1 7608.48 7065.10 211.69 o 3 -6 1 441.24 449.76 45.93 o 4 -6 1 1945.04 1837.12 287.08 o 5 -6 1 28.91 82.12 66.99 o 6 -6 1 426.01 415.69 150.95 o -8 -5 1 180.20 159.41 123.05 o -7 -5 1 2014.86 1959.52 138.63 o -6 -5 1 53.24 118.08 58.76 o -5 -5 1 866.63 910.60 69.88 o -4 -5 1 8618.65 8665.95 107.46 o -3 -5 1 11044.02 10856.21 103.14 o -2 -5 1 447.99 515.45 34.70 o -1 -5 1 1192.93 1120.99 35.69 o 0 -5 1 5440.51 5474.40 80.17 o 1 -5 1 236.53 246.25 27.82 o 2 -5 1 5846.50 6090.11 141.79 o 3 -5 1 3284.92 3329.63 56.37 o 4 -5 1 251.57 257.03 56.33 o 5 -5 1 1302.10 1249.47 85.03 o 6 -5 1 323.76 385.65 143.90 o 7 -5 1 932.47 971.63 181.85 o -8 -4 1 2526.22 2841.07 167.74 o -7 -4 1 15.91 -19.17 104.59 o -6 -4 1 1434.16 1587.66 116.38 o -5 -4 1 2452.51 2461.04 80.01 o -4 -4 1 7736.65 7988.07 99.25 o -3 -4 1 4800.95 5113.74 79.45 o -2 -4 1 676.09 666.36 33.00 o -1 -4 1 1101.58 1041.15 32.95 o 0 -4 1 29951.42 29860.35 397.05 o 1 -4 1 4080.72 3660.79 99.14 o 2 -4 1 1282.52 1362.43 52.88 o 3 -4 1 337.00 343.46 39.37 o 4 -4 1 1493.27 1623.33 74.69 o 5 -4 1 209.42 164.34 66.82 o 6 -4 1 2485.60 2146.94 173.49 o 7 -4 1 69.62 160.76 153.81 o -8 -3 1 239.34 272.88 107.22 o -7 -3 1 1872.84 2035.32 173.52 o -6 -3 1 51.93 67.99 110.94 o -5 -3 1 2571.73 2707.65 182.92 o -4 -3 1 683.85 766.17 50.20 o -3 -3 1 7001.33 7311.09 94.59 o -2 -3 1 3518.33 3843.67 89.34 o -1 -3 1 13945.31 13789.36 149.62 o 0 -3 1 3314.41 3498.80 47.19 o 1 -3 1 21895.90 20810.97 305.91 o 2 -3 1 937.80 1006.28 37.62 o 3 -3 1 496.31 521.35 45.45 o 4 -3 1 69.24 76.97 41.55 o 5 -3 1 9055.94 9281.05 452.59 o 6 -3 1 48.35 69.01 85.27 o 7 -3 1 381.37 493.41 156.24 o -7 -2 1 312.71 446.55 200.16 o -6 -2 1 7642.06 6003.48 296.89 o -5 -2 1 754.35 658.23 72.85 o -4 -2 1 2679.66 2739.47 257.06 o -3 -2 1 892.65 1013.02 51.66 o -2 -2 1 207.25 285.18 34.20 o -1 -2 1 187.88 239.91 22.38 o 0 -2 1 4776.21 4626.22 56.03 o 1 -2 1 5729.64 6014.76 81.42 o 2 -2 1 2425.96 2718.97 53.79 o 3 -2 1 2341.29 2490.85 61.37 o 4 -2 1 28.92 106.38 41.35 o 5 -2 1 437.56 698.66 145.09 o 6 -2 1 122.86 276.99 103.07 o 7 -2 1 1592.80 1475.77 174.63 o -3 -1 1 10495.50 10448.54 119.58 o -2 -1 1 10436.15 9760.74 1406.37 o -1 -1 1 3769.21 3758.46 412.66 o 1 -1 1 1511.13 1569.23 40.50 o 2 -1 1 45.65 86.19 26.46 o 3 -1 1 8300.72 8927.61 386.17 o 4 -1 1 264.85 262.63 73.65 o 5 -1 1 45.43 40.57 58.96 o 6 -1 1 949.99 989.97 118.99 o 7 -1 1 328.85 347.50 171.60 o -7 1 1 949.22 870.63 223.06 o -6 1 1 34.03 164.28 106.36 o -5 1 1 219.60 232.51 102.31 o -4 1 1 1.27 28.05 26.40 o -3 1 1 3665.66 4414.70 378.00 o -2 1 1 1251.53 1115.86 49.85 o -1 1 1 3576.81 3832.50 70.75 o 1 1 1 3168.94 3466.88 54.57 o 2 1 1 4725.99 5061.74 218.99 o -7 2 1 4.48 82.13 113.12 o -6 2 1 2611.71 2797.46 415.38 o -5 2 1 4377.81 4504.61 268.95 o -4 2 1 2363.83 2393.79 76.01 o -3 2 1 298.89 355.79 46.50 o -2 2 1 342.56 416.06 39.26 o -1 2 1 3125.87 3461.07 53.06 o 0 2 1 809.65 876.24 30.71 o 1 2 1 11.74 27.39 17.41 o 2 2 1 413.68 537.58 28.99 o 3 2 1 290.25 273.77 28.57 o 4 2 1 15.75 52.45 85.57 o 5 2 1 194.64 201.01 41.27 o 6 2 1 1449.10 1376.33 158.42 o -7 3 1 1988.81 1766.88 186.05 o -6 3 1 1075.45 985.93 148.36 o -5 3 1 2462.05 2834.27 79.20 o -4 3 1 320.06 262.99 53.63 o -3 3 1 2276.84 2205.66 68.36 o -2 3 1 2976.02 3338.60 52.33 o -1 3 1 36422.60 36962.93 333.47 o 0 3 1 2843.56 2862.85 45.20 o 1 3 1 1699.57 1888.14 40.53 o 2 3 1 4526.10 4249.53 52.86 o 3 3 1 5573.58 6081.54 89.88 o 4 3 1 230.69 227.76 35.63 o 5 3 1 8303.74 8339.56 269.29 o 6 3 1 2129.26 1900.39 371.78 o 7 3 1 239.62 339.69 104.72 o 8 3 1 380.76 164.69 107.75 o -7 4 1 2223.39 2140.45 201.65 o -6 4 1 53.02 66.68 133.56 o -5 4 1 9.88 47.20 55.77 o -4 4 1 1841.07 2028.36 121.99 o -3 4 1 418.87 410.08 41.96 o -2 4 1 3203.77 3426.33 55.23 o -1 4 1 18.29 58.64 19.80 o 0 4 1 49.42 401.88 18.07 o 1 4 1 104.87 128.43 27.55 o 2 4 1 2006.45 2165.28 42.51 o 3 4 1 59.04 96.44 29.88 o 4 4 1 1925.61 2039.02 63.81 o 5 4 1 308.69 385.38 64.90 o 6 4 1 6407.39 6443.35 185.20 o 7 4 1 1034.71 1226.18 124.82 o 8 4 1 1.16 4.65 24.37 o -7 5 1 421.23 399.38 171.54 o -6 5 1 52.57 -5.65 136.94 o -5 5 1 41.77 84.28 59.74 o -4 5 1 270.61 308.03 78.08 o -3 5 1 449.25 572.94 43.41 o -2 5 1 5063.40 5339.48 89.15 o -1 5 1 276.09 259.57 19.97 o 0 5 1 443.26 537.14 20.32 o 1 5 1 172.64 121.44 23.78 o 2 5 1 19.58 23.02 25.85 o 3 5 1 295.43 365.69 33.01 o 4 5 1 2700.80 2762.27 59.02 o 5 5 1 4276.88 4319.97 87.92 o 6 5 1 642.89 630.51 86.42 o 7 5 1 749.95 707.38 112.98 o 8 5 1 28.10 -20.54 121.76 o -6 6 1 1636.64 1590.04 179.01 o -5 6 1 1768.94 1917.60 83.42 o -4 6 1 4345.75 4402.78 158.46 o -3 6 1 135.69 132.78 40.92 o -2 6 1 1670.71 1741.96 146.68 o -1 6 1 1533.20 1477.77 47.96 o 0 6 1 519.43 505.23 22.27 o 1 6 1 4624.59 4426.19 66.90 o 2 6 1 566.37 653.57 30.88 o 3 6 1 2419.20 2447.72 67.10 o 4 6 1 20.82 29.57 42.33 o 5 6 1 904.61 748.14 165.37 o 6 6 1 2.43 54.19 76.94 o 7 6 1 1641.75 1761.65 117.71 o -6 7 1 10.30 71.97 149.50 o -5 7 1 3623.63 3674.77 196.39 o -4 7 1 396.52 240.11 100.02 o -3 7 1 3138.13 3617.74 87.09 o -2 7 1 288.21 281.69 30.14 o -1 7 1 45.88 83.68 32.86 o 0 7 1 103.66 137.18 18.53 o 1 7 1 9683.32 9387.12 164.14 o 2 7 1 372.83 458.51 44.99 o 3 7 1 43.94 63.31 32.15 o 4 7 1 3132.66 3129.04 66.72 o 5 7 1 204.23 291.33 52.23 o 6 7 1 356.22 500.97 82.54 o 7 7 1 13.23 20.09 90.06 o -5 8 1 354.83 360.53 138.52 o -4 8 1 60.04 72.85 89.52 o -3 8 1 136.22 141.27 39.20 o -2 8 1 888.18 800.21 58.63 o -1 8 1 2308.46 2232.31 54.89 o 0 8 1 44.45 95.22 16.64 o 1 8 1 73.18 114.41 30.53 o 2 8 1 638.89 666.99 39.91 o 3 8 1 3335.46 3160.95 116.57 o 4 8 1 1116.02 1176.08 53.62 o 5 8 1 1033.40 1050.12 62.31 o 6 8 1 472.08 599.04 85.94 o 7 8 1 2200.67 2293.63 121.97 o -5 9 1 28.04 87.07 142.17 o -4 9 1 176.74 161.53 97.29 o -3 9 1 4925.23 5011.83 144.13 o -2 9 1 1859.43 1964.73 73.30 o -1 9 1 414.75 531.29 46.64 o 0 9 1 2684.05 2833.74 82.47 o 1 9 1 50.03 68.33 35.30 o 2 9 1 264.73 299.94 47.18 o 3 9 1 10717.43 10401.22 147.53 o 4 9 1 1230.99 1330.19 61.16 o 5 9 1 1075.34 1061.19 68.37 o 6 9 1 892.47 843.39 89.74 o -4 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