# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_du0399a _shelx_title ' 2CsHSO4-1CsH2PO4 in P21/n ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 696.51 _exptl_crystal_F_000 1248.00 _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 0 965.30 871.16 45.96 o 4 0 0 2611.58 2766.76 111.18 o 6 0 0 417163.28 313578.09 2748.94 o 8 0 0 9414.73 9707.59 308.02 o 10 0 0 10512.17 10828.21 336.58 o 12 0 0 126700.68 118626.20 2088.91 o 14 0 0 5885.50 5596.07 163.45 o 16 0 0 10514.77 9959.56 308.58 o 18 0 0 25472.67 26417.75 827.15 o 20 0 0 1700.88 1762.88 86.47 o 22 0 0 5626.97 5751.94 144.49 o 24 0 0 1872.51 1963.14 100.93 o 1 1 0 841.29 560.24 33.59 o 2 1 0 188.83 171.36 24.30 o 3 1 0 33881.57 37377.02 609.04 o 4 1 0 81.55 40.60 37.83 o 5 1 0 6348.69 7682.00 272.31 o 6 1 0 2054.23 2418.15 80.43 o 7 1 0 6160.71 6399.89 190.46 o 8 1 0 262.44 298.67 37.22 o 9 1 0 55247.29 55389.34 1254.57 o 10 1 0 347.55 357.43 43.06 o 11 1 0 4117.92 4679.23 128.86 o 12 1 0 1553.27 1554.95 67.71 o 13 1 0 20580.96 20654.64 634.75 o 14 1 0 1725.51 1629.38 74.48 o 15 1 0 5326.19 5120.70 148.89 o 16 1 0 987.69 1020.81 74.76 o 17 1 0 1214.29 1145.48 75.38 o 18 1 0 13.31 -26.76 51.36 o 19 1 0 11787.13 11406.69 351.14 o 20 1 0 1046.11 1161.96 75.37 o 21 1 0 1027.47 1091.80 74.76 o 22 1 0 1652.25 1622.15 84.00 o 23 1 0 207.28 262.34 64.28 o 24 1 0 1.05 86.72 47.05 o 0 2 0 104.54 68.59 22.76 o 1 2 0 46.81 54.44 22.14 o 2 2 0 30347.58 30751.56 533.97 o 3 2 0 5266.39 5372.00 184.38 o 4 2 0 39628.70 46407.94 789.96 o 5 2 0 434.98 457.48 35.07 o 6 2 0 2771.09 3088.33 97.10 o 7 2 0 115.44 44.29 39.67 o 8 2 0 31617.08 37376.55 959.08 o 9 2 0 5205.78 5686.67 166.62 o 10 2 0 18049.52 20037.47 639.62 o 11 2 0 648.65 687.88 50.15 o 12 2 0 310.36 339.87 45.21 o 13 2 0 1952.85 2028.52 75.11 o 14 2 0 4008.40 4104.02 113.68 o 15 2 0 8362.22 7659.50 239.19 o 16 2 0 383.46 413.38 55.67 o 17 2 0 503.97 526.29 50.75 o 18 2 0 0.74 17.53 44.28 o 19 2 0 2841.74 2869.97 102.51 o 20 2 0 1135.20 1162.91 69.84 o 21 2 0 1898.42 1814.32 96.32 o 22 2 0 185.28 187.91 57.51 o 23 2 0 293.55 199.91 66.12 o 24 2 0 3.08 119.94 49.20 o 1 3 0 6725.96 6252.52 204.17 o 2 3 0 1163.85 982.62 31.40 o 3 3 0 66001.08 63636.61 944.91 o 4 3 0 74.21 146.70 23.07 o 5 3 0 8081.48 7831.06 242.85 o 6 3 0 326.55 296.53 33.53 o 7 3 0 8425.19 9741.48 332.39 o 8 3 0 90.60 152.24 33.83 o 9 3 0 16020.90 16581.34 582.16 o 10 3 0 67.38 50.13 39.37 o 11 3 0 16133.08 15648.99 519.28 o 12 3 0 1677.95 1750.01 71.71 o 13 3 0 6610.23 7000.41 196.17 o 14 3 0 416.81 498.59 50.44 o 15 3 0 2424.48 2362.31 84.65 o 16 3 0 724.07 633.07 66.14 o 17 3 0 10911.03 10668.66 305.99 o 18 3 0 410.66 421.38 65.51 o 19 3 0 4903.78 5077.50 134.31 o 20 3 0 403.81 366.62 63.97 o 21 3 0 37.73 56.59 50.13 o 22 3 0 271.37 246.04 61.51 o 23 3 0 2508.45 2418.38 104.33 o 0 4 0 84315.72 72833.25 1101.93 o 1 4 0 597.14 465.48 28.00 o 2 4 0 4408.43 4206.25 128.92 o 3 4 0 364.78 340.82 26.45 o 4 4 0 800.20 695.06 37.23 o 5 4 0 1286.45 1200.29 42.78 o 6 4 0 89171.78 85611.45 1397.66 o 7 4 0 28.53 30.75 33.52 o 8 4 0 9029.28 9944.08 311.77 o 9 4 0 109.45 37.83 43.06 o 10 4 0 4721.46 4857.90 138.08 o 11 4 0 2671.28 2817.32 80.67 o 12 4 0 39565.27 41649.68 1251.73 o 13 4 0 39.40 55.66 42.13 o 14 4 0 3861.78 4422.30 115.19 o 15 4 0 568.56 454.01 59.37 o 16 4 0 7007.51 6906.35 188.69 o 17 4 0 1022.66 1032.44 69.22 o 18 4 0 5976.78 6155.39 154.69 o 19 4 0 11.77 37.21 45.82 o 20 4 0 805.43 876.07 72.90 o 21 4 0 462.18 375.24 66.13 o 22 4 0 2714.04 2639.83 108.34 o 1 5 0 8745.37 8599.87 273.76 o 2 5 0 861.95 787.95 38.15 o 3 5 0 24478.89 23010.98 702.38 o 4 5 0 82.67 71.66 27.99 o 5 5 0 2070.68 2057.68 55.41 o 6 5 0 277.69 245.75 34.45 o 7 5 0 7015.52 6817.78 208.89 o 8 5 0 1115.28 1123.98 51.38 o 9 5 0 4570.97 4967.10 140.52 o 10 5 0 1006.27 1022.36 56.92 o 11 5 0 40.56 87.65 38.13 o 12 5 0 368.18 396.77 48.90 o 13 5 0 7859.84 8690.70 239.36 o 14 5 0 2272.74 2300.41 80.95 o 15 5 0 2215.85 2338.15 89.87 o 16 5 0 1085.58 987.54 71.07 o 17 5 0 68.70 25.22 53.20 o 18 5 0 357.58 426.59 63.05 o 19 5 0 2704.27 2592.22 105.57 o 20 5 0 1109.27 1122.86 79.37 o 21 5 0 317.32 293.72 66.74 o 0 6 0 16.27 87.03 27.06 o 1 6 0 282.98 267.59 32.29 o 2 6 0 20764.01 19643.26 600.65 o 3 6 0 197.61 172.23 34.45 o 4 6 0 17144.35 15756.44 470.05 o 5 6 0 0.26 -51.97 34.75 < 6 6 0 463.13 437.39 39.37 o 7 6 0 6.62 23.68 33.83 o 8 6 0 22803.96 23503.40 741.46 o 9 6 0 1876.79 1851.78 68.94 o 10 6 0 5543.61 5591.41 156.87 o 11 6 0 374.44 362.01 49.52 o 12 6 0 657.63 642.28 52.91 o 13 6 0 7.54 40.90 40.59 o 14 6 0 11342.02 11829.42 361.83 o 15 6 0 568.28 637.02 59.06 o 16 6 0 1789.63 1931.18 83.08 o 17 6 0 736.03 786.23 71.36 o 18 6 0 169.14 44.90 59.97 o 19 6 0 132.09 83.34 58.13 o 20 6 0 3620.01 3463.07 118.52 o 1 7 0 4134.05 3847.35 100.73 o 2 7 0 766.81 696.46 42.76 o 3 7 0 3781.70 3668.73 84.70 o 4 7 0 905.63 826.01 46.15 o 5 7 0 13366.47 12896.09 381.43 o 6 7 0 119.82 148.85 37.83 o 7 7 0 300.91 340.17 40.60 o 8 7 0 696.19 697.96 51.06 o 9 7 0 1424.62 1545.82 67.38 o 10 7 0 524.05 537.66 51.67 o 11 7 0 11804.28 12459.51 366.82 o 12 7 0 384.57 356.17 55.67 o 13 7 0 289.88 320.17 56.28 o 14 7 0 249.79 335.85 48.59 o 15 7 0 210.86 226.05 52.28 o 16 7 0 3.62 7.38 46.74 o 17 7 0 5108.86 5072.44 137.98 o 18 7 0 293.99 380.45 55.05 o 0 8 0 7968.73 8007.52 233.46 o 1 8 0 322.86 341.70 47.67 o 2 8 0 5314.62 5018.43 138.03 o 3 8 0 52.23 110.10 33.52 o 4 8 0 2746.54 2619.27 82.19 o 5 8 0 414.94 426.30 42.75 o 6 8 0 6809.59 6781.97 184.02 o 7 8 0 3.59 23.06 37.52 o 8 8 0 4168.03 4222.68 101.93 o 9 8 0 137.98 214.05 40.60 o 10 8 0 159.66 164.54 43.36 o 11 8 0 800.97 683.20 63.37 o 12 8 0 1282.82 1354.90 73.53 o 13 8 0 1.48 51.97 41.82 o 14 8 0 2833.16 2850.45 96.34 o 15 8 0 154.80 279.25 47.05 o 1 9 0 857.52 789.65 56.29 o 2 9 0 14.56 116.55 30.75 o 3 9 0 76.07 128.55 36.60 o 4 9 0 0.21 32.91 39.06 o 5 9 0 586.57 648.39 55.37 o 6 9 0 65.61 60.89 38.13 o 7 9 0 885.56 739.20 59.68 o 8 9 0 289.08 320.17 45.21 o 9 9 0 74.98 151.00 37.83 o 10 9 0 32.63 67.66 40.59 o 11 9 0 488.65 411.84 62.44 o 0 10 0 535.23 587.78 52.29 o 1 10 0 48.16 3.38 44.59 o 2 10 0 4654.03 4523.82 122.57 o 3 10 0 0.10 79.65 35.67 o 4 10 0 2843.01 2962.44 101.88 o 5 10 0 0.91 23.68 40.59 o -25 0 1 472.94 473.97 62.74 o -23 0 1 1742.25 1834.19 88.00 o -21 0 1 3451.90 3391.07 111.15 o -19 0 1 1617.87 1441.94 77.85 o -17 0 1 15636.10 13900.80 435.43 o -15 0 1 1916.31 1850.79 76.33 o -13 0 1 2875.32 2711.22 78.85 o -11 0 1 10950.79 10574.96 333.72 o -9 0 1 577.61 685.16 45.84 o -7 0 1 113.46 52.59 36.29 o -5 0 1 17165.97 16993.53 505.56 o -3 0 1 140.82 151.96 27.38 o -1 0 1 124.49 81.22 15.07 o 1 0 1 2210.54 2570.36 115.98 o 3 0 1 597.78 608.27 41.56 o 5 0 1 698.84 791.28 46.17 o 7 0 1 378.75 420.84 42.15 o 9 0 1 267.97 227.92 40.60 o 11 0 1 4469.01 4644.11 133.19 o 13 0 1 8821.60 8317.29 274.89 o 15 0 1 457.07 488.45 47.37 o 17 0 1 2368.37 2432.03 88.65 o 19 0 1 3023.38 3029.34 103.44 o 21 0 1 308.74 341.39 58.44 o 23 0 1 2096.48 1883.59 100.93 o -25 1 1 677.76 714.53 81.51 o -24 1 1 1046.00 849.05 71.06 o -23 1 1 216.97 228.20 64.28 o -22 1 1 821.80 825.32 66.75 o -21 1 1 5915.26 5859.26 151.30 o -20 1 1 656.33 674.57 69.83 o -19 1 1 3976.62 4153.35 117.65 o -18 1 1 2360.21 2390.12 89.57 o -17 1 1 1981.83 2001.46 87.41 o -16 1 1 594.85 559.85 61.83 o -15 1 1 11994.37 12599.98 378.44 o -14 1 1 1963.85 2129.18 74.49 o -13 1 1 6922.39 7577.10 202.45 o -12 1 1 618.92 612.19 55.07 o -11 1 1 17832.82 16997.25 551.62 o -10 1 1 1014.20 941.97 50.47 o -9 1 1 17319.44 16934.55 568.74 o -8 1 1 11877.63 12113.67 386.76 o -7 1 1 2046.83 2105.46 64.39 o -6 1 1 346.67 315.02 44.61 o -5 1 1 36639.51 39346.85 826.58 o -4 1 1 20.83 103.64 36.60 o -3 1 1 180.92 247.02 32.92 o -2 1 1 1243.13 1078.14 51.47 o -1 1 1 522.78 441.45 21.86 o 0 1 1 297.43 209.01 19.23 o 1 1 1 28033.50 28061.14 445.80 o 2 1 1 189.70 221.80 27.69 o 3 1 1 7254.97 8013.30 269.61 o 4 1 1 85.47 167.01 34.75 o 5 1 1 29097.96 35206.55 781.80 o 6 1 1 413.16 429.47 41.84 o 7 1 1 50399.63 54911.64 1137.60 o 8 1 1 477.72 490.37 44.91 o 9 1 1 11477.74 11965.29 382.05 o 10 1 1 682.45 740.53 49.23 o 11 1 1 25065.19 25775.16 765.16 o 12 1 1 450.97 387.27 58.44 o 13 1 1 5116.94 5192.23 144.90 o 14 1 1 362.85 340.49 54.75 o 15 1 1 9161.26 9696.74 283.42 o 16 1 1 59.40 46.75 52.28 o 17 1 1 13649.71 13920.17 431.26 o 18 1 1 496.49 584.41 58.44 o 19 1 1 363.37 415.53 59.98 o 20 1 1 1033.76 908.76 77.83 o 21 1 1 1650.32 1697.86 91.08 o 22 1 1 112.94 44.59 68.27 o 23 1 1 5593.38 5905.66 147.56 o 24 1 1 150.14 303.55 53.21 o -24 2 1 2305.40 2285.90 105.25 o -23 2 1 1.67 -16.61 60.58 o -22 2 1 449.16 525.64 62.75 o -21 2 1 0.35 47.05 51.36 o -20 2 1 11260.76 11989.19 325.69 o -19 2 1 301.88 402.60 53.21 o -18 2 1 6873.51 6291.82 165.87 o -17 2 1 276.64 295.88 51.98 o -16 2 1 2178.23 2135.24 86.49 o -15 2 1 128.47 78.12 55.36 o -14 2 1 72562.65 70599.57 1796.92 o -13 2 1 607.48 691.84 59.68 o -12 2 1 5073.46 4959.33 137.52 o -11 2 1 30.04 -19.37 41.52 o -10 2 1 4964.12 5267.30 152.06 o -9 2 1 639.81 818.98 48.92 o -8 2 1 178265.78 174698.08 2199.29 o -7 2 1 2516.99 2600.58 88.74 o -6 2 1 1241.57 1180.30 46.49 o -5 2 1 75.60 94.73 30.45 o -4 2 1 555.26 536.94 32.31 o -3 2 1 132.42 100.58 25.53 o -2 2 1 463809.38 442535.75 2344.70 o -1 2 1 365.46 280.28 24.92 o 0 2 1 5073.20 4724.05 114.57 o 1 2 1 98.57 107.65 24.61 o 2 2 1 3731.11 3822.08 128.15 o 3 2 1 975.16 1026.95 40.02 o 4 2 1 276214.59 271251.03 2184.74 o 5 2 1 59.47 149.47 25.83 o 6 2 1 22357.61 25406.04 713.06 o 7 2 1 81.33 103.34 35.37 o 8 2 1 17630.26 19055.20 561.52 o 9 2 1 2963.70 3159.72 83.49 o 10 2 1 96983.83 100961.78 1805.45 o 11 2 1 28.94 8.92 42.44 o 12 2 1 7512.74 8044.83 229.96 o 13 2 1 314.58 342.64 44.91 o 14 2 1 17454.08 15744.04 525.24 o 15 2 1 347.71 361.09 55.98 o 16 2 1 24206.87 24150.85 772.72 o 17 2 1 122.13 -65.51 64.89 < 18 2 1 1785.57 1705.12 88.01 o 19 2 1 117.58 76.27 47.98 o 20 2 1 9460.35 9450.74 262.53 o 21 2 1 395.66 394.92 63.36 o 22 2 1 1741.13 1746.17 95.08 o 23 2 1 54.15 75.65 51.05 o 24 2 1 66.17 82.73 48.28 o -24 3 1 1894.85 1720.97 106.77 o -23 3 1 609.07 503.52 69.21 o -22 3 1 1775.09 1557.58 92.93 o -21 3 1 3241.02 3161.62 109.59 o -20 3 1 281.74 291.87 53.21 o -19 3 1 31.13 46.13 47.67 o -18 3 1 839.17 745.68 61.22 o -17 3 1 3902.57 3845.43 110.26 o -16 3 1 5957.38 5830.19 158.75 o -15 3 1 7394.00 7063.18 202.97 o -14 3 1 2439.43 2324.60 84.66 o -13 3 1 179.00 165.77 45.83 o -12 3 1 843.57 931.27 54.45 o -11 3 1 19002.79 20083.30 682.45 o -10 3 1 2385.94 2447.09 73.59 o -9 3 1 2347.50 2429.99 70.21 o -8 3 1 2264.43 2520.92 67.13 o -7 3 1 107.76 248.19 31.06 o -6 3 1 138.33 146.09 30.45 o -5 3 1 74411.30 75962.95 1160.85 o -4 3 1 1125.20 1005.58 35.09 o -3 3 1 3338.94 3100.57 107.62 o -2 3 1 1688.24 1570.31 44.65 o -1 3 1 12431.57 11961.34 390.33 o 0 3 1 0.11 5.20 15.43 o 1 3 1 64266.38 59112.68 889.64 o 2 3 1 929.30 863.58 34.16 o 3 3 1 1032.21 1030.13 35.39 o 4 3 1 717.95 698.16 35.38 o 5 3 1 9668.34 10167.88 311.16 o 6 3 1 233.78 248.52 30.76 o 7 3 1 38964.04 40538.84 983.02 o 8 3 1 1908.43 2291.49 61.88 o 9 3 1 585.36 674.01 42.76 o 10 3 1 112.14 75.04 42.75 o 11 3 1 19859.55 20187.51 710.70 o 12 3 1 1122.83 1069.22 60.00 o 13 3 1 6300.53 6403.71 189.96 o 14 3 1 741.01 772.14 58.14 o 15 3 1 226.03 258.35 45.83 o 16 3 1 122.06 76.58 53.21 o 17 3 1 12633.67 12031.19 358.06 o 18 3 1 1031.27 834.63 76.91 o 19 3 1 982.55 1040.10 70.76 o 20 3 1 1205.85 1078.93 79.99 o 21 3 1 57.78 151.92 50.44 o 22 3 1 47.04 123.01 47.05 o 23 3 1 3460.47 3238.20 122.21 o -23 4 1 1221.54 1097.35 79.68 o -22 4 1 2289.59 2090.19 101.25 o -21 4 1 1294.73 1153.39 80.30 o -20 4 1 32.28 83.34 54.13 o -19 4 1 800.88 889.31 67.98 o -18 4 1 2006.64 2066.79 95.40 o -17 4 1 4089.94 4207.59 114.57 o -16 4 1 7757.59 8067.45 235.94 o -15 4 1 841.19 849.06 64.29 o -14 4 1 591.54 580.14 57.52 o -13 4 1 635.40 633.07 55.06 o -12 4 1 10076.61 10619.85 323.40 o -11 4 1 9766.73 10168.29 340.11 o -10 4 1 26476.96 26675.35 953.58 o -9 4 1 15.70 -14.15 37.52 o -8 4 1 27.72 3.38 32.60 o -7 4 1 1301.80 1214.08 48.01 o -6 4 1 32384.57 32668.63 864.79 o -5 4 1 10653.23 10285.76 322.48 o -4 4 1 20337.10 18476.68 582.28 o -3 4 1 743.93 643.35 31.38 o -2 4 1 8.87 51.05 21.22 o -1 4 1 0.77 12.92 22.14 o 0 4 1 23057.05 21992.28 434.18 o 1 4 1 162.28 171.93 22.76 o 2 4 1 12696.32 11128.10 367.99 o 3 4 1 124.25 141.78 25.53 o 4 4 1 20.28 24.91 25.53 o 5 4 1 332.96 328.81 31.99 o 6 4 1 37973.72 37803.02 950.08 o 7 4 1 1334.87 1411.95 52.93 o 8 4 1 13719.95 14738.22 454.29 o 9 4 1 4.70 8.61 34.14 o 10 4 1 90.70 -35.37 41.83 o 11 4 1 63.45 152.23 33.83 o 12 4 1 16082.00 18079.30 536.88 o 13 4 1 587.49 556.15 56.60 o 14 4 1 815.87 825.06 63.37 o 15 4 1 12.58 88.88 37.21 o 16 4 1 438.73 388.78 59.67 o 17 4 1 822.79 812.11 63.68 o 18 4 1 5225.06 5267.32 136.78 o 19 4 1 440.84 453.06 60.90 o 20 4 1 600.05 605.95 64.29 o 21 4 1 107.11 150.08 54.13 o 22 4 1 268.34 228.51 55.97 o -22 5 1 0.28 37.52 51.36 o -21 5 1 1578.76 1564.84 94.76 o -20 5 1 363.41 299.26 59.98 o -19 5 1 4527.77 4694.71 129.04 o -18 5 1 86.17 43.36 58.12 o -17 5 1 1568.18 1624.31 84.31 o -16 5 1 2.04 20.30 44.90 o -15 5 1 368.37 398.00 57.82 o -14 5 1 1187.27 1177.13 67.99 o -13 5 1 10632.09 11516.31 315.27 o -12 5 1 128.89 131.94 37.83 o -11 5 1 8534.30 9148.32 274.98 o -10 5 1 115.34 119.64 39.37 o -9 5 1 158.28 155.62 37.83 o -8 5 1 381.73 380.48 35.68 o -7 5 1 11138.86 11031.28 356.15 o -6 5 1 302.15 246.98 36.91 o -5 5 1 18967.91 18546.73 544.84 o -4 5 1 2315.88 2102.63 55.11 o -3 5 1 12231.07 11034.14 355.92 o -2 5 1 2.75 -16.91 27.37 o -1 5 1 10131.38 9435.27 284.15 o 0 5 1 319.14 288.27 39.06 o 1 5 1 25041.36 22801.31 702.97 o 2 5 1 867.63 786.10 40.30 o 3 5 1 30202.82 28880.26 837.58 o 4 5 1 62.21 83.65 30.14 o 5 5 1 76.72 20.30 30.75 o 6 5 1 572.66 556.47 39.68 o 7 5 1 4437.27 4462.19 130.35 o 8 5 1 1001.90 983.92 51.38 o 9 5 1 26622.92 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