data_psi _shelx_title 'E **** CABA2(HPO4)2(H2PO4)2..... ****' _shelx_refln_list_code 4 _shelx_F_calc_maximum 249.44 _exptl_crystal_F_000 652.00 _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 1 0 0 5899.69 6421.51 136.76 o 2 0 0 477.81 492.23 27.54 o 3 0 0 22490.50 22531.93 465.78 o 4 0 0 7864.63 7414.51 227.11 o 5 0 0 497.09 471.79 50.55 o 6 0 0 1484.42 1312.41 78.69 o 1 1 0 2110.67 2123.29 71.49 o 2 1 0 7565.67 7045.16 182.31 o 3 1 0 7042.33 6812.71 204.89 o 4 1 0 1841.33 1833.64 59.79 o 5 1 0 9233.24 8694.52 260.40 o 6 1 0 5946.76 5779.48 176.92 o 0 2 0 547.58 451.79 23.08 o 1 2 0 4298.27 4409.45 123.63 o 2 2 0 246.26 228.83 23.47 o 3 2 0 12297.58 13252.70 357.22 o 4 2 0 113.69 50.93 66.44 o 5 2 0 3887.96 3774.74 133.45 o 6 2 0 238.76 208.19 47.01 o 1 3 0 3141.53 3180.57 96.25 o 2 3 0 3316.39 3503.37 101.01 o 3 3 0 549.81 534.40 39.45 o 4 3 0 71.05 98.60 32.35 o 5 3 0 248.55 243.12 43.54 o 6 3 0 27.54 62.61 47.77 o 0 4 0 393.30 509.59 28.02 o 1 4 0 3994.83 3919.07 116.55 o 2 4 0 2472.34 2526.89 77.99 o 3 4 0 8057.08 8167.48 238.36 o 4 4 0 6672.58 7006.15 207.78 o 5 4 0 3253.60 3277.55 106.59 o 6 4 0 1473.18 1415.53 87.56 o 1 5 0 13989.16 13612.32 343.93 o 2 5 0 20150.13 20064.95 461.52 o 3 5 0 2889.89 2990.99 84.85 o 4 5 0 784.77 792.96 52.43 o 5 5 0 5713.23 5662.13 163.44 o 6 5 0 3917.98 3793.83 143.34 o 0 6 0 36117.79 34835.95 579.15 o 1 6 0 6656.59 6685.25 190.28 o 2 6 0 264.83 231.18 33.03 o 3 6 0 9776.49 9538.67 287.90 o 4 6 0 4187.14 4155.65 130.02 o 5 6 0 467.59 397.47 61.86 o 6 6 0 949.81 982.20 82.66 o 1 7 0 518.94 559.80 40.38 o 2 7 0 1755.03 1787.43 65.59 o 3 7 0 4008.30 3851.38 134.80 o 4 7 0 205.30 131.81 46.31 o 5 7 0 2418.64 2418.88 99.20 o 0 8 0 27.73 52.05 68.28 o 1 8 0 38.89 26.21 37.74 o 2 8 0 4407.16 4236.04 121.17 o 3 8 0 38.02 25.43 32.07 o 4 8 0 28.94 58.98 72.68 o 5 8 0 51.94 94.03 93.28 o 1 9 0 6349.63 6053.94 193.15 o 2 9 0 2610.00 2685.28 88.44 o 3 9 0 330.67 245.55 148.30 o 4 9 0 1680.20 1873.72 87.31 o 0 10 0 2524.58 2511.32 93.30 o 1 10 0 841.13 850.77 63.36 o 2 10 0 100.09 94.03 90.27 o 3 10 0 3852.20 4105.79 129.24 o 4 10 0 4759.50 4831.17 161.76 o 1 11 0 4351.16 4246.15 131.43 o 2 11 0 6470.86 6621.97 189.38 o 3 11 0 100.99 89.57 75.11 o 0 12 0 3696.63 3889.99 135.47 o 1 12 0 405.35 451.79 62.66 o 2 12 0 786.20 823.83 75.70 o -6 1 1 966.28 996.84 68.58 o -5 1 1 1028.16 987.07 58.49 o -4 1 1 804.23 797.33 43.81 o -3 1 1 3192.86 3171.83 96.12 o -2 1 1 37959.48 36832.89 476.42 o -1 1 1 897.60 915.30 32.86 o 0 1 1 453.03 416.39 15.83 o 1 1 1 2884.19 2840.21 82.68 o 2 1 1 2322.08 2358.22 67.81 o 3 1 1 3890.05 3841.76 125.01 o 4 1 1 176.28 12.19 49.30 o 5 1 1 7041.16 7058.19 208.55 o 6 1 1 1959.81 1820.38 92.67 o -6 2 1 7.31 20.24 54.03 o -5 2 1 5086.31 5148.96 155.86 o -4 2 1 14082.54 14142.32 387.46 o -3 2 1 309.40 288.62 28.99 o -2 2 1 1687.01 1690.40 57.41 o -1 2 1 9241.04 8898.23 204.89 o 0 2 1 16947.39 16690.02 701.37 o 1 2 1 10245.68 10485.38 222.42 o 2 2 1 11915.73 12305.76 292.58 o 3 2 1 13818.02 13848.66 383.42 o 4 2 1 10594.34 10918.72 340.45 o 5 2 1 669.39 600.91 57.05 o 6 2 1 6522.99 6090.21 193.72 o -6 3 1 5538.37 5351.31 170.24 o -5 3 1 11197.81 11344.29 363.55 o -4 3 1 2626.64 2645.23 87.78 o -3 3 1 14694.16 13940.10 384.68 o -2 3 1 22626.96 23165.12 425.05 o -1 3 1 12581.06 12986.14 265.20 o 0 3 1 25830.70 25628.13 658.14 o 1 3 1 62222.80 61776.24 616.99 o 2 3 1 13835.54 14795.46 339.69 o 3 3 1 497.58 478.56 37.33 o 4 3 1 9121.28 9133.93 296.56 o 5 3 1 3207.35 3154.38 104.56 o 6 3 1 539.05 175.97 181.11 o -6 4 1 0.48 42.46 43.33 o -5 4 1 3315.29 3357.98 107.89 o -4 4 1 3288.82 3233.29 105.86 o -3 4 1 473.72 478.56 33.94 o -2 4 1 112.37 101.70 23.47 o -1 4 1 15791.33 16482.85 338.62 o 0 4 1 1119.46 943.68 23.59 o 1 4 1 1955.17 1827.00 59.68 o 2 4 1 1144.67 1165.04 42.37 o 3 4 1 13117.70 13127.97 355.53 o 4 4 1 3458.54 3268.67 106.44 o 5 4 1 629.90 663.30 55.94 o 6 4 1 1734.78 1596.07 92.97 o -6 5 1 10.05 23.13 75.11 o -5 5 1 74.91 74.15 74.81 o -4 5 1 30.01 14.45 46.26 o -3 5 1 232.14 267.92 35.55 o -2 5 1 12332.29 12600.09 365.72 o -1 5 1 1130.14 1197.03 42.94 o 0 5 1 15.46 30.34 30.29 o 1 5 1 16.42 104.85 32.54 o 2 5 1 70.46 97.06 32.54 o 3 5 1 3956.18 3899.67 116.26 o 4 5 1 246.03 178.03 39.33 o 5 5 1 960.14 938.92 66.56 o 6 5 1 390.95 355.34 64.34 o -6 6 1 62.50 121.34 99.12 o -5 6 1 61.42 58.98 77.45 o -4 6 1 2516.52 2637.26 87.64 o -3 6 1 6262.58 6285.48 184.51 o -2 6 1 39.06 21.66 43.33 o -1 6 1 14623.78 14142.32 387.46 o 0 6 1 3997.49 3905.06 92.10 o 1 6 1 572.14 563.48 36.83 o 2 6 1 1159.28 1284.46 50.04 o 3 6 1 1210.67 1170.34 58.38 o 4 6 1 9.53 83.79 86.63 o 5 6 1 28.48 33.85 37.01 o 6 6 1 6.31 124.78 119.59 o -5 7 1 990.72 929.44 70.95 o -4 7 1 4050.77 4135.67 129.71 o -3 7 1 2507.49 2581.78 86.72 o -2 7 1 10253.69 10154.41 297.05 o -1 7 1 184.35 148.33 85.03 o 0 7 1 76.48 39.41 30.47 o 1 7 1 3989.30 4046.36 118.43 o 2 7 1 7457.74 7281.52 211.83 o 3 7 1 124.27 161.85 35.53 o 4 7 1 3539.14 3680.02 103.53 o 5 7 1 9706.51 10201.37 297.74 o -5 8 1 3165.70 3448.48 127.55 o -4 8 1 7547.15 7834.44 233.45 o -3 8 1 3486.31 3512.55 110.34 o -2 8 1 166.68 14.45 60.67 o -1 8 1 10838.43 10660.87 304.37 o 0 8 1 6860.44 6871.64 149.85 o 1 8 1 2609.82 2495.79 77.51 o 2 8 1 5964.66 6005.75 192.38 o 3 8 1 5089.17 4961.44 142.07 o 4 8 1 2775.45 2677.24 104.36 o 5 8 1 196.78 0.00 69.52 o -5 9 1 3110.83 3110.96 129.80 o -4 9 1 490.76 471.79 57.29 o -3 9 1 2717.50 2782.62 98.21 o -2 9 1 2715.54 2799.01 90.29 o -1 9 1 353.67 301.95 43.14 o 0 9 1 4746.34 4707.97 97.86 o 1 9 1 13439.13 13485.90 414.40 o 2 9 1 2799.38 2717.53 97.05 o 3 9 1 697.71 779.90 60.66 o 4 9 1 2392.69 2358.22 113.01 o -4 10 1 1509.43 1633.47 100.33 o -3 10 1 145.07 62.61 77.34 o -2 10 1 14.53 128.28 62.39 o -1 10 1 62.37 68.90 47.77 o 0 10 1 1423.79 1285.64 77.85 o 1 10 1 17.85 18.20 44.78 o 2 10 1 92.24 57.79 80.20 o 3 10 1 309.83 273.02 56.40 o 4 10 1 306.96 409.94 65.97 o -3 11 1 539.36 631.72 62.39 o -2 11 1 304.92 235.92 54.81 o -1 11 1 201.60 140.87 112.33 o 0 11 1 276.76 236.19 58.17 o 1 11 1 477.72 563.48 55.24 o 2 11 1 417.17 391.31 52.17 o 3 11 1 682.47 667.31 68.13 o -2 12 1 259.02 182.19 60.73 o -1 12 1 2945.78 3093.68 120.81 o 0 12 1 4946.00 4972.38 104.22 o 1 12 1 172.81 137.21 50.89 o 2 12 1 2063.74 2116.15 107.06 o -6 0 2 810.28 896.63 65.04 o -5 0 2 4761.80 4917.83 152.32 o -4 0 2 54646.41 53619.79 826.30 o -3 0 2 4246.98 4409.45 133.93 o -2 0 2 32337.80 32557.86 447.92 o -1 0 2 24202.65 23212.36 283.65 o 0 0 2 6250.52 6871.40 160.75 o 1 0 2 37349.94 37370.81 389.90 o 2 0 2 34724.15 35827.46 499.24 o 3 0 2 15245.00 14701.25 395.04 o 4 0 2 3319.83 3154.38 95.85 o 5 0 2 1819.12 1774.34 78.42 o 6 0 2 6313.53 5957.75 179.63 o -6 1 2 3763.00 3793.83 124.23 o -5 1 2 55.94 0.00 41.90 o -4 1 2 4316.84 4388.86 123.34 o -3 1 2 8220.23 8181.51 238.57 o -2 1 2 8273.14 8407.59 227.62 o -1 1 2 1917.51 1860.31 53.53 o 0 1 2 7024.04 7488.83 469.69 o 1 1 2 31385.50 32445.98 391.25 o 2 1 2 11073.52 11196.06 279.08 o 3 1 2 2539.46 2488.05 61.91 o 4 1 2 10485.07 10091.97 296.14 o 5 1 2 2093.03 1934.65 81.89 o 6 1 2 151.47 128.28 52.72 o -6 2 2 1094.67 1066.60 70.94 o -5 2 2 2050.36 2253.92 81.02 o -4 2 2 3.99 47.67 57.84 o -3 2 2 13.37 27.01 37.09 o -2 2 2 688.35 530.82 28.60 o -1 2 2 24457.97 23307.01 331.60 o 0 2 2 445.80 436.86 17.08 o 1 2 2 878.86 953.24 33.53 o 2 2 2 2788.41 2733.73 81.12 o 3 2 2 60.12 58.98 26.21 o 4 2 2 20.32 23.13 26.86 o 5 2 2 801.41 850.77 63.36 o 6 2 2 3337.96 3198.10 122.83 o -6 3 2 615.98 631.72 62.39 o -5 3 2 227.20 212.69 133.50 o -4 3 2 164.97 144.58 33.58 o -3 3 2 1558.04 1534.68 54.70 o -2 3 2 554.56 559.80 29.37 o -1 3 2 5.84 60.18 51.75 o 0 3 2 3435.21 3460.01 182.46 o 1 3 2 800.17 859.84 31.85 o 2 3 2 11.43 8.24 30.09 o 3 3 2 1133.97 1138.71 52.35 o 4 3 2 933.39 1046.43 55.21 o 5 3 2 183.26 190.67 42.85 o 6 3 2 250.20 240.71 55.36 o -6 4 2 1.35 42.46 67.74 o -5 4 2 6863.68 6596.75 201.62 o -4 4 2 17.90 27.01 37.09 o -3 4 2 191.27 205.96 31.17 o -2 4 2 11224.60 11410.49 331.46 o -1 4 2 15034.21 14588.60 318.57 o 0 4 2 15122.11 15451.43 674.83 o 1 4 2 1295.65 1374.97 40.27 o 2 4 2 3077.22 3050.68 85.69 o 3 4 2 5071.05 4906.95 163.02 o 4 4 2 20.32 45.55 68.06 o 5 4 2 769.54 814.95 66.44 o 6 4 2 6828.70 6851.18 205.47 o -6 5 2 6942.93 7084.28 182.82 o -5 5 2 859.67 732.97 58.81 o -4 5 2 1694.70 1754.79 71.49 o -3 5 2 13906.70 13721.15 363.47 o -2 5 2 5283.41 5249.65 157.38 o -1 5 2 34.52 16.27 31.30 o 0 5 2 13764.82 13704.16 254.26 o 1 5 2 12639.54 12739.79 350.23 o 2 5 2 2117.75 2217.25 65.75 o 3 5 2 1984.71 2159.19 72.09 o 4 5 2 9935.44 10060.82 295.68 o 5 5 2 6654.98 6647.25 164.44 o 6 5 2 2.65 98.60 106.30 o -6 6 2 676.68 643.48 74.78 o -5 6 2 6507.47 6571.57 201.23 o -4 6 2 14826.88 14327.43 445.70 o -3 6 2 1622.94 1639.75 62.83 o -2 6 2 7363.24 7228.66 224.25 o -1 6 2 12682.56 12443.83 363.45 o 0 6 2 10734.84 10757.80 204.79 o 1 6 2 14956.66 15271.02 421.80 o 2 6 2 4022.48 4115.74 129.39 o 3 6 2 18000.43 18010.62 541.36 o 4 6 2 388.01 468.43 50.37 o 5 6 2 957.80 996.84 73.48 o -5 7 2 52.88 20.95 69.52 o -4 7 2 78.50 70.19 84.49 o -3 7 2 1174.26 1112.69 62.10 o -2 7 2 150.83 210.44 33.76 o -1 7 2 1360.07 1245.83 54.76 o 0 7 2 1614.90 1584.18 55.57 o 1 7 2 5328.35 5306.00 169.52 o 2 7 2 1234.45 1284.46 55.60 o 3 7 2 1752.77 1820.38 72.82 o 4 7 2 4957.01 5005.25 153.67 o 5 7 2 127.74 182.19 115.18 o -5 8 2 19.17 0.00 65.91 o -4 8 2 57.97 19.55 58.97 o -3 8 2 179.64 124.78 43.33 o -2 8 2 4511.38 4440.41 134.40 o -1 8 2 323.58 376.11 39.12 o 0 8 2 78.99 55.30 46.86 o 1 8 2 687.56 720.42 54.14 o 2 8 2 174.60 58.98 49.30 o 3 8 2 2519.97 2534.70 93.73 o 4 8 2 17.75 20.24 64.14 o 5 8 2 548.58 315.58 179.15 o -5 9 2 976.48 1011.59 83.89 o -4 9 2 239.34 85.22 103.12 o -3 9 2 7157.11 6787.12 204.51 o -2 9 2 2325.61 2418.88 91.57 o -1 9 2 21.23 91.04 49.30 o 0 9 2 5745.44 5685.65 124.08 o 1 9 2 2872.58 2856.77 91.22 o 2 9 2 21.99 133.60 49.30 o 3 9 2 46.13 56.62 54.03 o 4 9 2 1428.63 1278.91 88.77 o -4 10 2 313.02 397.47 58.77 o -3 10 2 3.98 43.48 38.87 o -2 10 2 3556.58 3457.60 109.48 o -1 10 2 4527.76 4533.94 135.81 o 0 10 2 3044.99 2944.50 71.44 o 1 10 2 1148.72 1213.19 70.25 o 2 10 2 5872.54 5850.46 166.14 o 3 10 2 2031.47 2209.95 102.11 o 4 10 2 31.55 146.45 103.27 o -3 11 2 4927.49 4713.28 149.12 o -2 11 2 4822.95 4983.33 131.43 o -1 11 2 599.01 675.35 56.45 o 0 11 2 3892.81 3934.75 131.37 o 1 11 2 3421.68 3475.87 118.91 o 2 11 2 817.82 846.25 67.70 o 3 11 2 912.61 1041.41 80.11 o -2 12 2 3.38 23.13 55.65 o -1 12 2 545.04 527.25 67.69 o 0 12 2 1502.40 1556.47 64.89 o 1 12 2 1232.33 1251.31 82.32 o 2 12 2 1677.18 1794.00 98.57 o -6 1 3 5294.43 5522.90 172.95 o -5 1 3 14.71 108.06 44.78 o -4 1 3 3739.14 3889.99 106.44 o -3 1 3 305.61 388.24 30.57 o -2 1 3 1224.93 1284.46 38.92 o -1 1 3 25456.48 25068.16 343.90 o 0 1 3 2263.53 2352.78 47.01 o 1 1 3 9006.93 9417.83 225.85 o 2 1 3 6428.99 7071.23 208.74 o 3 1 3 1698.39 1754.79 58.49 o 4 1 3 1472.56 1363.48 63.02 o 5 1 3 1944.55 1893.92 81.02 o 6 1 3 1461.55 1273.36 88.58 o -6 2 3 4345.68 4145.65 139.85 o -5 2 3 4763.16 4798.87 150.47 o -4 2 3 2249.90 2231.88 73.30 o -3 2 3 5.65 0.00 31.30 o -2 2 3 13735.34 13288.44 304.04 o -1 2 3 24858.82 23449.35 356.37 o 0 2 3 1057.56 998.90 36.87 o 1 2 3 4333.26 4236.04 121.17 o 2 2 3 35592.57 37071.48 567.57 o 3 2 3 1785.80 1833.64 59.79 o 4 2 3 1265.18 1170.34 58.38 o 5 2 3 4956.93 5193.59 167.72 o 6 2 3 3065.78 2898.38 125.29 o -6 3 3 1716.53 1696.78 83.08 o -5 3 3 211.96 146.45 39.43 o -4 3 3 20591.14 20506.89 533.22 o -3 3 3 38084.27 37340.82 629.59 o -2 3 3 3640.91 3717.76 122.98 o -1 3 3 5466.23 5862.34 166.31 o 0 3 3 38120.95 38498.89 1247.96 o 1 3 3 9178.06 10406.10 269.05 o 2 3 3 3637.65 3822.55 105.52 o 3 3 3 7611.92 7779.60 218.95 o 4 3 3 22252.01 23165.12 613.96 o 5 3 3 2310.78 2276.08 88.82 o 6 3 3 134.49 94.03 93.28 o -6 4 3 1348.17 1421.38 81.89 o -5 4 3 3271.43 3136.97 104.28 o -4 4 3 1162.94 1107.52 56.80 o -3 4 3 943.04 996.84 44.09 o -2 4 3 449.12 451.79 32.98 o -1 4 3 12577.59 12168.46 308.06 o 0 4 3 1635.21 1605.56 35.16 o 1 4 3 5724.51 5969.74 179.81 o 2 4 3 6706.73 7032.15 221.18 o 3 4 3 2132.46 2268.68 73.90 o 4 4 3 816.43 864.40 54.74 o 5 4 3 4945.52 5294.71 169.34 o 6 4 3 305.40 318.34 60.90 o -6 5 3 2284.65 2261.30 103.29 o -5 5 3 180.32 72.82 91.35 o -4 5 3 682.24 639.55 51.01 o -3 5 3 6.19 11.65 35.10 o -2 5 3 73.24 19.55 39.10 o -1 5 3 11168.90 11278.29 329.53 o 0 5 3 16.74 15.25 25.21 o 1 5 3 2286.00 2313.24 74.62 o 2 5 3 1359.20 1421.38 52.64 o 3 5 3 159.85 112.95 34.63 o 4 5 3 47.06 50.93 69.76 o 5 5 3 1457.10 1577.53 80.11 o -6 6 3 136.40 140.87 116.01 o -5 6 3 3027.98 3163.10 104.71 o -4 6 3 2172.78 2202.66 80.10 o -3 6 3 4670.18 4617.90 137.06 o -2 6 3 3401.98 3403.08 99.56 o -1 6 3 2499.85 2589.67 78.95 o 0 6 3 133.05 123.06 28.37 o 1 6 3 2215.93 2365.76 67.92 o 2 6 3 354.41 364.17 41.45 o 3 6 3 3131.24 3110.96 95.19 o 4 6 3 394.06 455.09 49.65 o 5 6 3 1953.17 1840.29 93.18 o -5 7 3 33.87 82.38 67.70 o -4 7 3 1214.09 1273.36 71.97 o -3 7 3 1239.08 1312.41 61.83 o -2 7 3 2533.51 2550.34 78.35 o -1 7 3 3153.83 3128.29 95.45 o 0 7 3 6740.47 6787.85 140.60 o 1 7 3 13189.67 13521.96 378.87 o 2 7 3 97.47 65.09 37.55 o 3 7 3 4841.35 5115.62 144.26 o 4 7 3 680.18 707.99 61.92 o 5 7 3 979.62 991.95 78.18 o -5 8 3 4874.60 4939.61 152.66 o -4 8 3 1406.77 1528.61 78.86 o -3 8 3 744.43 762.67 55.70 o -2 8 3 10188.80 10107.56 311.96 o -1 8 3 11210.76 11130.49 327.37 o 0 8 3 11.93 36.90 27.60 o 1 8 3 2305.57 2328.18 74.86 o 2 8 3 14916.51 14607.35 450.03 o 3 8 3 2034.92 2066.48 84.63 o 4 8 3 4.70 61.39 58.97 o 5 8 3 3249.28 3136.97 130.35 o -5 9 3 9.53 98.60 106.30 o -4 9 3 4757.72 4928.71 152.49 o -3 9 3 8114.94 7861.93 247.62 o -2 9 3 1051.02 958.04 62.43 o -1 9 3 20.65 95.54 77.34 o 0 9 3 4653.75 4782.13 105.40 o 1 9 3 268.40 212.69 115.40 o 2 9 3 130.40 159.89 111.82 o 3 9 3 3467.35 3366.97 117.03 o 4 9 3 6769.96 6748.83 203.93 o -4 10 3 365.91 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