# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_bs0007 _shelx_title ' CsHSO4-CsH2PO4 50:50 S:P, in P 1 2sub1/n 1 (14)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 244.23 _exptl_crystal_F_000 416.00 _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 59646.46 47205.54 182.81 o 4 0 0 9408.97 8587.40 91.86 o 6 0 0 5288.73 5636.17 91.58 o 8 0 0 2315.93 2560.38 73.07 o 10 0 0 385.27 414.88 34.06 o 1 1 0 140.61 115.84 9.11 o 2 1 0 1297.18 1028.39 72.10 o 3 1 0 2048.20 1905.60 80.96 o 4 1 0 2302.81 2143.09 42.73 o 5 1 0 2293.26 2327.07 84.86 o 6 1 0 2141.82 2351.87 83.54 o 7 1 0 509.64 542.58 43.93 o 8 1 0 1547.58 1799.43 43.63 o 9 1 0 158.85 222.97 39.91 o 10 1 0 745.05 850.68 33.46 o 0 2 0 10564.58 12997.80 70.35 o 1 2 0 45652.93 33123.93 1338.83 o 2 2 0 7829.04 6005.37 609.52 o 3 2 0 19470.75 16959.68 980.51 o 4 2 0 2733.89 2662.94 177.18 o 5 2 0 9192.51 9156.29 368.84 o 6 2 0 838.37 945.36 60.48 o 7 2 0 3502.27 3773.28 62.44 o 8 2 0 316.86 316.47 19.34 o 9 2 0 620.09 664.67 31.31 o 10 2 0 53.27 64.50 14.51 o 1 3 0 512.28 434.57 22.77 o 2 3 0 96.52 101.03 7.64 o 3 3 0 2342.15 2066.62 179.58 o 4 3 0 390.58 361.45 31.05 o 5 3 0 2788.10 2924.15 203.16 o 6 3 0 210.17 227.05 26.43 o 7 3 0 2342.09 2654.70 52.32 o 8 3 0 8.04 8.75 17.87 o 9 3 0 1157.22 1407.43 74.89 o 10 3 0 2.17 23.10 11.81 o 0 4 0 5649.65 6744.02 70.48 o 1 4 0 10050.59 8983.41 327.74 o 2 4 0 8131.53 6778.85 502.25 o 3 4 0 12562.00 11929.86 888.33 o 4 4 0 7978.39 8074.53 706.16 o 5 4 0 5918.22 6304.49 327.39 o 6 4 0 3013.28 3271.09 301.00 o 7 4 0 1337.60 1462.87 64.63 o 8 4 0 492.42 511.47 25.99 o 9 4 0 248.11 238.51 19.46 o 10 4 0 56.25 95.88 41.92 o 1 5 0 448.75 458.68 30.91 o 2 5 0 354.60 321.11 29.88 o 3 5 0 982.32 976.79 78.97 o 4 5 0 1096.59 1085.43 75.47 o 5 5 0 244.87 250.64 16.87 o 6 5 0 1727.32 1870.18 128.41 o 7 5 0 67.06 87.19 13.55 o 8 5 0 1189.18 1371.68 42.47 o 9 5 0 38.86 56.76 13.90 o 0 6 0 10720.41 13255.91 127.09 o 1 6 0 827.57 867.36 52.18 o 2 6 0 11685.42 10949.51 724.28 o 3 6 0 1002.37 1036.15 31.66 o 4 6 0 7832.42 8146.61 615.42 o 5 6 0 444.37 473.06 40.92 o 6 6 0 2107.33 2328.74 317.07 o 7 6 0 105.64 124.17 15.05 o 8 6 0 424.95 547.53 29.32 o 9 6 0 41.88 69.40 31.70 o 1 7 0 71.75 66.81 11.03 o 2 7 0 154.29 140.14 14.12 o 3 7 0 223.79 212.95 18.00 o 4 7 0 581.95 607.34 84.01 o 5 7 0 280.65 341.71 24.38 o 6 7 0 551.73 725.30 92.86 o 7 7 0 431.49 547.01 55.77 o 8 7 0 222.89 269.51 22.58 o 0 8 0 193.05 218.28 23.55 o 1 8 0 6963.15 7421.78 878.65 o 2 8 0 117.00 135.80 54.67 o 3 8 0 4338.62 4607.30 362.53 o 4 8 0 64.24 61.92 19.39 o 5 8 0 1722.12 1941.52 203.47 o 6 8 0 29.41 29.13 43.35 o 7 8 0 563.26 683.71 75.70 o 1 9 0 3.33 3.78 12.20 o 2 9 0 172.96 188.71 30.08 o 3 9 0 123.67 119.42 16.75 o 4 9 0 64.88 75.72 21.80 o 5 9 0 410.85 524.92 137.11 o 6 9 0 4.04 42.10 14.84 o 0 10 0 1897.77 2367.26 77.68 o 1 10 0 787.77 784.74 164.99 o 2 10 0 1396.98 1497.20 172.57 o 3 10 0 467.52 463.88 30.38 o 4 10 0 794.94 902.01 151.59 o -11 0 1 346.56 409.38 35.38 o -9 0 1 1118.02 1319.87 54.86 o -7 0 1 3192.78 3554.82 77.92 o -5 0 1 12217.35 12003.19 122.18 o -3 0 1 22864.09 24715.87 137.74 o -1 0 1 5133.12 5678.97 32.51 o 1 0 1 1531.48 1653.12 18.11 o 3 0 1 2805.83 2830.90 42.44 o 5 0 1 50.61 54.71 10.18 o 7 0 1 1929.70 2043.49 59.58 o 9 0 1 1205.09 1355.60 58.46 o -10 1 1 315.61 367.19 23.94 o -9 1 1 800.67 938.32 79.97 o -8 1 1 376.82 431.08 42.08 o -7 1 1 681.34 689.60 24.94 o -6 1 1 1.02 0.01 10.37 o -5 1 1 3.60 18.56 8.61 o -4 1 1 370.15 398.00 26.66 o -3 1 1 1512.40 1612.49 71.00 o -2 1 1 6.80 15.98 3.56 o -1 1 1 1926.60 2050.12 111.77 o 0 1 1 1032.28 1017.06 39.48 o 1 1 1 3522.42 3681.74 166.66 o 2 1 1 6861.47 7279.64 105.09 o 3 1 1 8696.40 8712.76 173.15 o 4 1 1 3477.02 3190.28 113.74 o 5 1 1 7895.07 7313.33 125.47 o 6 1 1 1561.57 1505.39 33.62 o 7 1 1 3044.10 3163.16 52.40 o 8 1 1 727.82 784.86 29.12 o 9 1 1 546.29 494.21 25.20 o 10 1 1 127.35 111.52 14.91 o -10 2 1 637.94 802.72 33.15 o -9 2 1 9.77 31.07 12.35 o -8 2 1 1931.81 2224.63 48.15 o -7 2 1 302.95 312.92 18.75 o -6 2 1 4320.08 4635.27 180.76 o -5 2 1 2692.68 2567.43 86.35 o -4 2 1 8651.13 8345.44 577.44 o -3 2 1 5593.60 5900.30 491.31 o -2 2 1 8563.34 9462.58 803.00 o -1 2 1 3058.84 3122.82 203.32 o 0 2 1 4269.64 3973.59 129.84 o 1 2 1 2.98 11.04 3.30 o 2 2 1 3273.42 3501.78 147.63 o 3 2 1 418.53 447.34 13.49 o 4 2 1 299.20 281.50 12.65 o 5 2 1 103.72 106.92 10.41 o 6 2 1 735.12 723.56 37.82 o 7 2 1 64.73 60.18 11.34 o 8 2 1 1189.09 1249.40 61.59 o 9 2 1 141.74 178.66 16.72 o 10 2 1 608.49 684.03 32.75 o -10 3 1 553.17 684.77 72.31 o -9 3 1 27.34 27.13 11.31 o -8 3 1 942.48 981.95 33.46 o -7 3 1 11.75 10.66 24.08 o -6 3 1 1114.70 1207.72 80.93 o -5 3 1 176.63 140.16 26.98 o -4 3 1 49.19 67.38 23.23 o -3 3 1 90.62 119.46 28.95 o -2 3 1 4053.20 4464.02 430.67 o -1 3 1 50.86 72.29 5.11 o 0 3 1 13271.09 13206.58 196.13 o 1 3 1 2345.04 2637.01 206.26 o 2 3 1 10378.53 11072.94 558.25 o 3 3 1 866.61 951.41 38.43 o 4 3 1 6047.01 5525.75 55.84 o 5 3 1 13.71 39.07 7.91 o 6 3 1 3103.32 3091.92 143.10 o 7 3 1 24.14 107.86 25.87 o 8 3 1 1284.97 1447.87 71.19 o 9 3 1 115.83 88.45 13.84 o 10 3 1 429.96 525.34 44.21 o -10 4 1 164.49 225.98 72.98 o -9 4 1 522.76 638.40 30.39 o -8 4 1 873.17 1042.51 35.71 o -7 4 1 1221.64 1364.68 111.47 o -6 4 1 2383.30 2700.08 246.01 o -5 4 1 1844.82 1872.41 204.16 o -4 4 1 2719.38 2625.52 290.93 o -3 4 1 3157.91 3417.13 451.71 o -2 4 1 3455.34 3795.79 471.50 o -1 4 1 4590.23 4800.93 487.24 o 0 4 1 3917.84 3784.98 131.05 o 1 4 1 1671.17 1610.71 159.56 o 2 4 1 476.39 503.33 36.33 o 3 4 1 11.23 34.06 19.04 o 4 4 1 79.57 83.11 10.96 o 5 4 1 102.62 88.58 9.72 o 6 4 1 230.85 229.75 15.61 o 7 4 1 129.97 125.70 13.91 o 8 4 1 488.18 552.54 26.51 o 9 4 1 175.95 172.69 27.63 o -9 5 1 371.11 451.28 25.91 o -8 5 1 121.03 131.83 15.81 o -7 5 1 330.71 368.82 21.22 o -6 5 1 206.74 201.62 16.68 o -5 5 1 248.40 253.58 17.10 o -4 5 1 41.16 47.17 10.26 o -3 5 1 116.79 138.14 35.68 o -2 5 1 198.88 252.80 42.46 o -1 5 1 3593.89 3750.46 374.38 o 0 5 1 288.82 259.58 9.22 o 1 5 1 6426.15 6442.81 759.66 o 2 5 1 152.01 158.48 9.94 o 3 5 1 4798.16 4802.47 55.39 o 4 5 1 296.43 259.64 15.48 o 5 5 1 2707.10 2757.36 135.53 o 6 5 1 188.93 203.52 20.91 o 7 5 1 1252.85 1427.62 67.28 o 8 5 1 21.32 17.38 13.26 o 9 5 1 567.22 682.03 83.83 o -9 6 1 567.93 681.98 33.82 o -8 6 1 53.04 76.10 13.26 o -7 6 1 1735.87 2079.47 189.06 o -6 6 1 221.48 240.97 44.86 o -5 6 1 2021.32 2228.78 248.18 o -4 6 1 564.80 552.39 61.10 o -3 6 1 2133.44 2339.57 359.96 o -2 6 1 905.36 1003.62 99.19 o -1 6 1 3759.68 3798.72 423.98 o 0 6 1 404.61 424.97 15.64 o 1 6 1 2034.01 1988.61 243.33 o 2 6 1 11.67 14.76 12.94 o 3 6 1 5.70 31.23 9.52 o 4 6 1 46.06 47.99 12.12 o 5 6 1 227.96 230.56 17.06 o 6 6 1 11.67 1.02 14.27 o 7 6 1 329.37 343.28 43.00 o 8 6 1 12.82 27.97 15.23 o -8 7 1 53.14 58.81 25.49 o -7 7 1 109.50 121.63 16.77 o -6 7 1 8.68 8.40 13.44 o -5 7 1 10.37 7.51 14.37 o -4 7 1 30.85 26.82 14.61 o -3 7 1 2.44 12.39 10.83 o -2 7 1 384.26 418.49 104.00 o -1 7 1 74.56 75.99 7.80 o 0 7 1 607.80 563.91 18.02 o 1 7 1 833.46 836.26 95.63 o 2 7 1 982.71 1052.83 61.96 o 3 7 1 1237.51 1286.54 34.23 o 4 7 1 1809.16 1880.65 45.20 o 5 7 1 695.49 703.27 76.25 o 6 7 1 1245.32 1349.69 210.93 o 7 7 1 294.22 357.11 42.49 o 8 7 1 338.76 370.92 25.76 o -7 8 1 0.10 -6.63 14.83 o -6 8 1 1023.91 1149.70 171.37 o -5 8 1 5.74 12.16 15.15 o -4 8 1 1393.01 1551.72 298.55 o -3 8 1 73.03 98.96 22.81 o -2 8 1 1546.27 1844.47 320.22 o -1 8 1 36.81 40.42 16.16 o 0 8 1 1090.06 1061.04 69.10 o 1 8 1 2.28 15.46 7.67 o 2 8 1 215.31 210.11 16.91 o 3 8 1 30.70 54.95 12.09 o 4 8 1 11.70 25.47 12.03 o 5 8 1 69.85 81.95 12.94 o 6 8 1 146.05 124.19 15.12 o 7 8 1 48.11 68.92 13.22 o -6 9 1 55.17 55.36 17.85 o -5 9 1 1.96 12.66 16.01 o -4 9 1 0.28 23.40 13.94 o -3 9 1 118.44 155.98 28.33 o -2 9 1 31.94 37.98 31.00 o -1 9 1 172.09 179.65 40.73 o 0 9 1 349.56 353.56 20.65 o 1 9 1 66.12 84.16 17.48 o 2 9 1 935.21 997.75 54.44 o 3 9 1 164.86 234.56 18.91 o 4 9 1 779.02 836.14 35.48 o 5 9 1 329.09 353.56 70.02 o -4 10 1 259.53 285.50 73.35 o -3 10 1 464.21 605.72 144.32 o -2 10 1 281.67 342.18 65.62 o -1 10 1 247.20 227.25 32.65 o 0 10 1 41.48 39.26 15.42 o 1 10 1 145.40 134.46 44.14 o 2 10 1 3.11 7.22 24.63 o 3 10 1 73.16 105.42 14.57 o -10 0 2 435.31 549.73 38.11 o -8 0 2 2311.49 2368.76 67.99 o -6 0 2 4407.66 4294.53 77.37 o -4 0 2 1334.95 1416.60 34.67 o -2 0 2 3.55 3.03 6.06 o 0 0 2 702.89 698.42 11.35 o 2 0 2 6843.63 7507.32 55.22 o 4 0 2 6161.11 6338.53 72.79 o 6 0 2 2062.06 1849.42 51.26 o 8 0 2 1557.25 1577.45 56.19 o 10 0 2 1214.99 1385.69 63.27 o -11 1 2 26.51 34.05 12.49 o -10 1 2 242.61 270.09 41.08 o -9 1 2 216.53 260.19 19.06 o -8 1 2 2009.67 2151.54 46.98 o -7 1 2 906.32 883.32 28.02 o -6 1 2 5880.66 5790.04 140.94 o -5 1 2 3286.30 3267.53 238.13 o -4 1 2 9433.36 9809.98 273.80 o -3 1 2 14572.14 16324.81 407.34 o -2 1 2 20661.69 22353.14 765.39 o -1 1 2 23473.30 25864.65 558.76 o 0 1 2 41811.74 48120.04 1296.69 o 1 1 2 6413.52 6261.56 197.61 o 2 1 2 32060.16 37068.93 821.44 o 3 1 2 3159.78 3144.84 52.48 o 4 1 2 11654.66 11992.85 104.34 o 5 1 2 3341.71 3185.20 86.89 o 6 1 2 3020.06 2646.49 43.22 o 7 1 2 1124.43 1029.23 30.62 o 8 1 2 660.22 644.49 26.58 o 9 1 2 158.77 118.07 30.54 o 10 1 2 120.26 112.63 15.43 o -10 2 2 194.19 205.20 19.82 o -9 2 2 685.76 794.40 31.21 o -8 2 2 376.93 409.06 24.62 o -7 2 2 1655.85 1588.05 67.10 o -6 2 2 151.59 118.64 12.94 o -5 2 2 1552.71 1648.22 93.03 o -4 2 2 170.06 170.34 9.87 o -3 2 2 387.43 408.22 21.41 o -2 2 2 439.14 539.11 41.19 o -1 2 2 106.74 123.52 4.66 o 0 2 2 8.90 9.75 3.22 o 1 2 2 552.30 530.14 39.59 o 2 2 2 902.55 937.10 21.88 o 3 2 2 4388.77 4626.19 183.07 o 4 2 2 1027.98 1119.35 23.09 o 5 2 2 3861.88 3824.89 47.53 o 6 2 2 741.90 709.15 24.02 o 7 2 2 1962.29 1871.64 41.08 o 8 2 2 312.91 345.65 35.50 o 9 2 2 1048.60 1160.72 38.00 o 10 2 2 106.29 119.78 48.37 o -10 3 2 18.74 14.06 16.47 o -9 3 2 711.83 777.89 68.03 o -8 3 2 6.04 22.33 8.81 o -7 3 2 3349.54 3360.41 211.49 o -6 3 2 1.34 12.24 5.34 o -5 3 2 10066.83 10488.85 855.44 o -4 3 2 898.94 1006.32 63.23 o -3 3 2 19255.01 21628.40 1331.90 o -2 3 2 4428.86 4831.64 310.00 o -1 3 2 27957.71 28806.11 1354.25 o 0 3 2 234.05 211.25 13.58 o 1 3 2 31131.10 33651.09 2077.02 o 2 3 2 494.42 560.59 45.22 o 3 3 2 18513.35 20114.13 878.91 o 4 3 2 232.06 228.23 11.57 o 5 3 2 6653.65 6367.95 307.59 o 6 3 2 558.54 496.72 20.66 o 7 3 2 1880.20 1783.23 71.64 o 8 3 2 44.44 41.85 12.67 o 9 3 2 395.05 403.53 32.12 o -10 4 2 184.69 181.06 60.43 o -9 4 2 496.71 589.19 65.15 o -8 4 2 233.97 232.05 18.93 o -7 4 2 356.62 392.86 21.25 o -6 4 2 347.09 371.05 19.50 o -5 4 2 412.96 439.05 43.22 o -4 4 2 363.85 344.69 16.22 o -3 4 2 972.49 1027.44 22.92 o -2 4 2 87.13 80.64 12.67 o -1 4 2 202.48 177.76 13.07 o 0 4 2 3.46 1.74 5.09 o 1 4 2 333.12 324.15 10.27 o 2 4 2 289.33 282.03 27.46 o 3 4 2 1395.44 1531.89 119.52 o 4 4 2 1232.99 1233.09 85.16 o 5 4 2 2527.01 2443.26 101.52 o 6 4 2 1493.64 1460.50 36.27 o 7 4 2 1768.28 1754.21 79.49 o 8 4 2 685.49 697.78 86.32 o 9 4 2 452.60 504.26 70.78 o -9 5 2 0.50 -7.03 13.30 < -8 5 2 855.69 999.19 82.31 o -7 5 2 65.07 62.67 11.28 o -6 5 2 3299.97 3373.08 450.19 o -5 5 2 831.51 898.57 95.40 o -4 5 2 9279.31 10026.46 1063.29 o -3 5 2 1792.26 1917.14 199.38 o -2 5 2 13660.08 14330.41 884.40 o -1 5 2 1647.60 1540.69 54.81 o 0 5 2 14823.24 13935.94 329.01 o 1 5 2 1105.06 1031.00 56.08 o 2 5 2 13194.44 13740.96 1146.31 o 3 5 2 398.47 420.25 16.33 o 4 5 2 7016.31 7076.77 307.83 o 5 5 2 135.24 139.85 11.98 o 6 5 2 2443.91 2358.91 47.87 o 7 5 2 131.64 151.74 14.61 o 8 5 2 628.96 649.40 70.15 o 9 5 2 54.16 70.42 14.10 o -9 6 2 25.76 29.69 15.77 o -8 6 2 430.24 531.80 63.04 o -7 6 2 19.99 15.15 15.34 o -6 6 2 896.47 941.28 101.26 o -5 6 2 29.55 34.36 17.25 o -4 6 2 1180.24 1180.47 89.92 o -3 6 2 25.35 27.34 10.07 o -2 6 2 48.99 58.30 7.84 o -1 6 2 24.41 29.41 5.49 o 0 6 2 782.84 709.27 40.36 o 1 6 2 88.84 93.24 7.05 o 2 6 2 851.46 849.02 34.64 o 3 6 2 21.93 36.27 9.79 o 4 6 2 914.58 898.01 28.98 o 5 6 2 43.37 55.10 9.40 o 6 6 2 1487.71 1459.20 42.63 o 7 6 2 74.46 94.96 31.59 o 8 6 2 959.56 924.50 80.68 o -8 7 2 126.33 128.27 17.32 o -7 7 2 710.77 763.32 34.51 o -6 7 2 583.35 732.07 31.53 o -5 7 2 2034.77 2242.30 250.91 o -4 7 2 2400.84 2568.70 273.17 o -3 7 2 3079.53 3342.83 311.74 o -2 7 2 4507.07 4503.73 486.76 o -1 7 2 4012.75 3706.93 234.20 o 0 7 2 3528.93 3086.34 35.94 o 1 7 2 5228.45 4922.37 447.47 o 2 7 2 2063.55 2061.88 229.82 o 3 7 2 3487.13 3462.37 239.58 o 4 7 2 1547.33 1553.33 83.93 o 5 7 2 1213.31 1186.44 36.39 o 6 7 2 779.64 766.91 64.77 o 7 7 2 454.27 444.84 25.87 o -7 8 2 417.87 441.73 27.20 o -6 8 2 81.18 79.54 14.84 o -5 8 2 614.62 667.35 149.18 o -4 8 2 27.21 34.73 12.91 o -3 8 2 172.98 153.36 13.36 o -2 8 2 3.06 11.92 15.03 o -1 8 2 109.92 117.94 9.29 o 0 8 2 1.77 11.84 6.15 o 1 8 2 513.26 480.66 31.08 o 2 8 2 10.74 8.35 10.07 o 3 8 2 438.89 449.54 43.21 o 4 8 2 45.88 63.06 10.22 o 5 8 2 437.17 432.68 23.95 o 6 8 2 36.33 39.02 12.45 o -6 9 2 259.55 334.23 25.93 o -5 9 2 992.59 1160.05 157.48 o -4 9 2 475.23 487.48 33.80 o -3 9 2 2110.53 2195.00 317.09 o -2 9 2 483.50 524.54 86.00 o -1 9 2 3134.59 2810.00 243.74 o 0 9 2 590.02 557.65 19.03 o 1 9 2 2772.52 2534.21 318.39 o 2 9 2 469.97 461.48 46.52 o 3 9 2 1978.58 1957.54 168.79 o 4 9 2 163.80 150.36 17.60 o 5 9 2 1084.19 1127.73 44.01 o -4 10 2 21.91 26.73 14.73 o -3 10 2 15.82 9.39 18.53 o -2 10 2 14.22 21.61 10.47 o -1 10 2 2.51 12.23 8.07 o 0 10 2 0.11 6.30 11.15 o 1 10 2 16.15 11.16 10.90 o 2 10 2 99.67 86.64 11.05 o 3 10 2 139.11 118.24 14.75 o -9 0 3 605.38 701.55 39.92 o -7 0 3 310.07 296.08 22.71 o -5 0 3 173.59 189.55 15.63 o -3 0 3 339.65 351.95 14.40 o -1 0 3 10476.66 10614.26 56.98 o 1 0 3 13688.52 14320.60 71.15 o 3 0 3 5266.16 5494.39 58.68 o 5 0 3 4659.58 4476.91 70.04 o 7 0 3 2988.10 2511.73 66.00 o 9 0 3 593.41 496.42 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