data_2019528 _cell_angle_alpha 90.000 _cell_angle_beta 91.393 _cell_angle_gamma 90.000 _cell_length_a 7.0869 _cell_length_b 6.9749 _cell_length_c 9.8196 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.6989 _[local]_cod_data_source_file eg3155Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' Al3F12NaO2H6 in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 138.90 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 1 0 0 41.63 31.15 0.53 o 2 0 0 877.60 679.20 6.15 o 3 0 0 1616.10 1655.71 17.60 o 4 0 0 3337.91 3116.93 33.88 o 5 0 0 273.96 268.81 6.15 o 6 0 0 447.94 426.69 6.04 o 7 0 0 8.40 10.75 0.55 o 8 0 0 525.53 513.94 6.76 o 9 0 0 121.74 115.40 2.78 o 10 0 0 1208.46 1207.36 18.33 o 1 1 0 584.27 570.40 3.61 o 2 1 0 323.47 298.69 1.93 o 3 1 0 331.19 338.27 2.76 o 4 1 0 16.35 17.05 0.28 o 5 1 0 18.81 25.88 0.43 o 6 1 0 387.69 395.78 3.97 o 7 1 0 22.27 22.39 0.56 o 8 1 0 67.73 62.60 1.05 o 9 1 0 7.27 5.81 0.41 o 10 1 0 13.67 14.40 0.89 o 0 2 0 68.56 136.71 1.38 o 1 2 0 54.61 54.77 0.37 o 2 2 0 901.14 890.76 5.03 o 3 2 0 16.86 20.91 0.24 o 4 2 0 182.20 170.61 1.44 o 5 2 0 1094.19 1075.60 8.32 o 6 2 0 231.05 258.10 2.61 o 7 2 0 449.71 465.22 4.70 o 8 2 0 689.67 678.52 7.51 o 9 2 0 11.37 13.91 0.73 o 1 3 0 564.35 614.83 3.32 o 2 3 0 776.23 738.54 5.58 o 3 3 0 299.59 335.73 2.57 o 4 3 0 2062.35 2106.39 14.92 o 5 3 0 222.25 192.03 1.79 o 6 3 0 1824.39 1811.07 15.64 o 7 3 0 46.05 46.34 0.84 o 8 3 0 166.51 162.45 2.48 o 9 3 0 13.63 19.29 0.90 o 0 4 0 19294.35 15103.42 370.44 o 1 4 0 6.63 6.66 0.14 o 2 4 0 1269.11 1155.50 7.85 o 3 4 0 266.46 259.13 2.28 o 4 4 0 2194.55 2135.30 16.16 o 5 4 0 784.21 774.02 6.86 o 6 4 0 548.03 551.26 5.44 o 7 4 0 0.86 1.45 0.24 o 8 4 0 338.52 355.03 4.22 o 9 4 0 39.16 35.33 1.01 o 1 5 0 416.86 418.55 2.98 o 2 5 0 24.42 19.80 0.32 o 3 5 0 481.29 473.05 3.75 o 4 5 0 114.40 104.66 1.13 o 5 5 0 178.11 183.07 2.04 o 6 5 0 47.33 49.94 0.93 o 7 5 0 9.38 9.86 0.51 o 8 5 0 20.43 17.72 0.77 o 0 6 0 1758.14 1703.81 17.34 o 1 6 0 79.43 82.03 0.82 o 2 6 0 590.90 639.36 4.81 o 3 6 0 41.47 41.75 0.64 o 4 6 0 1.04 1.25 0.16 o 5 6 0 21.83 20.49 0.50 o 6 6 0 385.39 363.27 3.59 o 7 6 0 175.82 168.03 2.26 o 8 6 0 344.65 323.77 5.03 o 1 7 0 0.15 0.40 0.12 o 2 7 0 342.96 334.67 3.17 o 3 7 0 194.55 195.54 2.30 o 4 7 0 390.49 370.68 4.48 o 5 7 0 141.33 146.18 2.27 o 6 7 0 409.02 410.35 5.77 o 7 7 0 19.54 25.50 1.19 o 0 8 0 1062.29 1126.24 13.61 o 1 8 0 8.96 9.24 0.36 o 2 8 0 825.26 866.23 8.26 o 3 8 0 8.97 8.47 0.52 o 4 8 0 814.32 867.82 9.48 o 5 8 0 467.78 457.57 6.28 o 6 8 0 370.20 373.72 5.46 o 1 9 0 1.68 2.34 0.32 o 2 9 0 2.76 2.15 0.37 o 3 9 0 37.02 39.53 1.08 o 4 9 0 43.66 43.79 1.41 o -10 0 1 42.05 39.26 1.61 o -9 0 1 3.45 1.10 0.55 o -8 0 1 1.85 1.63 0.51 o -7 0 1 1.61 3.98 0.43 o -6 0 1 397.30 381.18 5.41 o -5 0 1 848.49 928.69 11.98 o -4 0 1 17.26 15.07 0.40 o -3 0 1 1.10 -0.11 0.11 o -2 0 1 1157.90 1275.54 13.06 o -1 0 1 6946.64 5770.78 156.64 o 0 0 1 16.46 12.98 0.73 o 1 0 1 3615.87 3753.74 36.34 o 2 0 1 1110.38 1199.91 10.84 o 3 0 1 596.03 701.70 6.53 o 4 0 1 1036.55 1007.82 11.89 o 5 0 1 907.69 966.94 12.60 o 6 0 1 1.27 2.75 0.35 o 7 0 1 187.08 195.36 2.88 o 8 0 1 331.65 321.08 4.25 o 9 0 1 1874.27 1880.01 24.60 o 10 0 1 26.30 18.35 1.28 o -10 1 1 109.04 112.67 2.24 o -9 1 1 10.35 13.73 0.69 o -8 1 1 198.57 197.11 2.56 o -7 1 1 64.34 60.13 0.98 o -6 1 1 62.21 55.73 0.72 o -5 1 1 1.84 4.81 0.20 o -4 1 1 320.73 362.64 4.01 o -3 1 1 1054.22 1111.21 7.32 o -2 1 1 1462.28 1338.05 8.59 o -1 1 1 203.17 202.56 1.43 o 0 1 1 3052.18 3237.98 30.10 o 1 1 1 18.16 14.77 0.14 o 2 1 1 2725.78 2553.26 13.98 o 3 1 1 1297.36 1440.64 9.37 o 4 1 1 20.12 9.50 0.21 o 5 1 1 155.38 157.16 1.68 o 6 1 1 158.97 143.45 1.73 o 7 1 1 27.44 28.72 0.58 o 8 1 1 4.50 6.51 0.40 o 9 1 1 11.24 11.18 0.56 o 10 1 1 389.65 367.74 5.15 o -9 2 1 870.92 907.81 10.83 o -8 2 1 262.56 254.19 3.29 o -7 2 1 499.66 486.15 4.63 o -6 2 1 2903.09 2840.90 23.35 o -5 2 1 2939.34 2718.25 22.34 o -4 2 1 3109.25 3049.12 26.00 o -2 2 1 404.27 411.02 2.49 o -1 2 1 4380.99 3958.12 20.25 o 0 2 1 42.48 47.43 0.32 o 1 2 1 6566.47 5801.34 43.49 o 2 2 1 792.01 843.37 4.51 o 3 2 1 32.42 18.32 0.25 o 4 2 1 1452.00 1446.09 10.27 o 5 2 1 1034.04 1016.32 7.68 o 6 2 1 433.91 463.93 4.38 o 7 2 1 180.69 177.17 2.13 o 8 2 1 377.26 381.72 3.92 o 9 2 1 650.41 654.75 7.20 o -9 3 1 2.20 2.08 0.42 o -8 3 1 102.43 102.98 2.01 o -7 3 1 20.70 18.56 0.60 o -6 3 1 4.37 7.85 0.30 o -5 3 1 263.05 254.96 2.20 o -4 3 1 50.60 66.25 0.75 o -3 3 1 251.27 252.79 2.11 o -2 3 1 218.88 302.79 2.09 o -1 3 1 3417.05 3563.01 19.17 o 0 3 1 12.75 23.45 0.22 o 1 3 1 247.19 275.24 1.59 o 2 3 1 2721.11 2581.55 17.11 o 3 3 1 0.59 2.35 0.13 o 4 3 1 5.79 3.31 0.20 o 5 3 1 1641.48 1637.65 11.09 o 6 3 1 26.01 32.52 0.67 o 7 3 1 0.99 1.00 0.22 o 8 3 1 5.28 5.45 0.48 o 9 3 1 13.33 13.84 0.74 o -9 4 1 0.80 0.00 0.26 o -8 4 1 29.85 29.33 0.85 o -7 4 1 164.91 158.63 2.15 o -6 4 1 73.88 75.77 1.13 o -5 4 1 264.86 288.80 2.63 o -4 4 1 300.64 291.43 2.48 o -3 4 1 397.31 476.98 3.70 o -2 4 1 61.68 66.24 0.57 o -1 4 1 883.87 1003.65 6.13 o 0 4 1 4.69 5.94 0.13 o 1 4 1 1816.05 2022.46 12.83 o 2 4 1 345.28 375.07 2.90 o 3 4 1 279.73 290.85 2.46 o 4 4 1 1726.93 1662.02 13.25 o 5 4 1 326.93 311.93 3.10 o 6 4 1 73.03 75.98 1.16 o 7 4 1 361.15 346.98 3.79 o 8 4 1 137.90 146.82 2.18 o 9 4 1 574.31 587.54 6.58 o -8 5 1 218.65 226.15 2.83 o -7 5 1 66.43 67.96 1.25 o -6 5 1 15.00 16.05 0.60 o -5 5 1 33.53 32.60 0.65 o -4 5 1 249.38 233.49 2.35 o -3 5 1 1455.48 1400.69 10.86 o -2 5 1 1366.22 1313.27 9.16 o -1 5 1 1228.17 1214.21 7.85 o 0 5 1 2069.98 2179.78 16.07 o 1 5 1 72.31 68.38 0.69 o 2 5 1 537.00 521.95 3.96 o 3 5 1 514.91 514.45 4.40 o 4 5 1 22.44 28.19 0.51 o 5 5 1 3.79 4.87 0.36 o 6 5 1 355.73 361.65 3.66 o 7 5 1 35.71 36.30 0.88 o 8 5 1 1.46 3.33 0.38 o -8 6 1 11.01 10.23 1.05 o -7 6 1 720.43 751.73 7.51 o -6 6 1 94.45 91.27 1.33 o -5 6 1 673.63 662.71 5.74 o -4 6 1 278.05 275.37 2.77 o -3 6 1 494.59 473.07 4.34 o -2 6 1 98.99 101.81 1.05 o -1 6 1 14.22 12.59 0.38 o 0 6 1 5.21 6.78 0.23 o 1 6 1 1369.46 1341.86 9.67 o 2 6 1 11.38 10.16 0.38 o 3 6 1 929.69 946.92 8.13 o 4 6 1 71.43 73.40 1.13 o 5 6 1 214.78 217.60 2.46 o 6 6 1 25.67 26.01 0.67 o 7 6 1 346.03 341.00 4.39 o 8 6 1 351.48 362.99 4.76 o -7 7 1 0.76 0.40 0.36 o -6 7 1 30.07 39.17 1.35 o -5 7 1 25.91 30.74 0.85 o -4 7 1 19.75 19.58 0.68 o -3 7 1 23.19 23.02 0.59 o -2 7 1 1.51 2.47 0.23 o -1 7 1 548.57 540.45 4.61 o 0 7 1 263.55 257.86 2.55 o 1 7 1 35.67 34.33 0.69 o 2 7 1 612.35 618.06 5.70 o 3 7 1 50.54 54.44 1.05 o 4 7 1 31.88 38.21 0.98 o 5 7 1 288.30 294.98 3.75 o 6 7 1 73.71 66.40 1.41 o 7 7 1 8.90 11.65 1.07 o -6 8 1 615.33 601.69 8.76 o -5 8 1 49.87 42.62 1.22 o -4 8 1 348.79 342.74 4.55 o -3 8 1 481.84 466.80 5.13 o -2 8 1 0.11 0.55 0.24 o -1 8 1 107.13 105.67 1.34 o 0 8 1 14.80 14.84 0.45 o 1 8 1 349.27 338.30 3.46 o 2 8 1 1.75 1.60 0.29 o 3 8 1 906.89 904.87 9.20 o 4 8 1 739.04 734.27 8.18 o 5 8 1 62.78 61.20 1.48 o 6 8 1 102.93 84.89 5.75 o -4 9 1 67.40 62.37 1.50 o -3 9 1 157.52 153.31 2.58 o -2 9 1 50.83 57.24 1.27 o -1 9 1 28.71 29.90 0.75 o 0 9 1 42.90 39.06 0.99 o 1 9 1 0.34 0.03 0.20 o 2 9 1 220.82 239.91 3.30 o 3 9 1 2.72 4.84 1.01 o 4 9 1 79.06 70.37 1.90 o -10 0 2 1.40 3.74 1.03 o -9 0 2 247.01 248.93 4.27 o -8 0 2 401.91 405.12 6.10 o -7 0 2 67.13 64.12 1.69 o -6 0 2 1147.68 1136.58 13.56 o -5 0 2 122.40 131.00 2.59 o -4 0 2 2900.33 2878.03 31.22 o -3 0 2 6017.46 5713.05 115.57 o -2 0 2 3155.67 2936.71 32.31 o -1 0 2 347.06 347.82 3.93 o 0 0 2 605.00 562.83 4.95 o 1 0 2 20.25 29.14 0.38 o 2 0 2 3003.91 3124.69 44.81 o 3 0 2 5482.13 5638.43 65.50 o 4 0 2 1465.95 1529.97 23.53 o 5 0 2 1130.85 1172.31 12.95 o 6 0 2 169.67 191.27 2.62 o 7 0 2 284.66 286.41 3.78 o 8 0 2 522.65 511.59 6.32 o 9 0 2 42.79 45.34 1.39 o -10 1 2 8.59 7.39 1.64 o -9 1 2 113.33 114.74 1.87 o -8 1 2 217.89 213.65 2.73 o -7 1 2 69.07 71.99 1.04 o -6 1 2 0.01 0.48 0.12 o -5 1 2 19.74 14.26 0.31 o -4 1 2 4939.52 4890.89 37.53 o -3 1 2 184.66 126.32 1.14 o -2 1 2 42.62 52.90 0.51 o -1 1 2 393.21 248.57 2.07 o 0 1 2 44.26 43.15 0.31 o 1 1 2 437.45 564.61 3.56 o 2 1 2 112.59 122.16 0.85 o 3 1 2 526.25 687.72 4.64 o 4 1 2 121.54 125.83 1.17 o 5 1 2 0.04 2.87 0.18 o 6 1 2 1463.49 1408.36 11.43 o 7 1 2 3.83 3.40 0.25 o 8 1 2 137.19 134.43 1.67 o 9 1 2 65.50 69.86 1.20 o -9 2 2 25.48 23.92 1.01 o -8 2 2 11.04 14.06 0.62 o -7 2 2 146.78 138.83 1.79 o -6 2 2 452.68 469.74 4.23 o -5 2 2 268.52 250.74 2.88 o -4 2 2 3313.00 3344.77 26.65 o -3 2 2 323.25 387.34 3.44 o -2 2 2 359.02 397.92 3.10 o -1 2 2 41.62 44.18 0.36 o 0 2 2 3894.63 3824.53 28.79 o 1 2 2 8.45 5.79 0.10 o 2 2 2 656.46 758.68 4.32 o 3 2 2 1372.46 1432.73 10.29 o 4 2 2 2970.73 2785.36 19.99 o 5 2 2 792.43 742.60 5.75 o 6 2 2 275.91 267.71 2.64 o 7 2 2 2.40 4.57 0.39 o 8 2 2 545.63 569.85 5.56 o 9 2 2 51.92 49.86 1.18 o -9 3 2 594.99 588.21 6.90 o -8 3 2 360.50 346.60 4.33 o -7 3 2 523.66 521.30 5.51 o -6 3 2 31.44 32.17 0.56 o -5 3 2 175.30 187.45 1.90 o -4 3 2 933.67 937.95 9.92 o -3 3 2 779.96 701.34 5.87 o -2 3 2 966.16 1033.14 7.03 o -1 3 2 963.53 1286.40 7.87 o 0 3 2 1152.79 1164.92 6.62 o 1 3 2 345.09 498.30 3.22 o 2 3 2 26.15 28.21 0.47 o 3 3 2 57.66 47.29 0.55 o 4 3 2 876.64 886.16 7.27 o 5 3 2 143.98 162.57 1.55 o 6 3 2 293.12 277.74 3.04 o 7 3 2 205.89 207.97 2.49 o 8 3 2 218.43 227.87 2.64 o 9 3 2 10.32 9.02 0.57 o -9 4 2 74.17 77.82 1.63 o -8 4 2 644.61 666.81 7.09 o -7 4 2 5.89 6.01 0.57 o -6 4 2 528.08 511.13 4.83 o -5 4 2 30.91 31.90 0.57 o -4 4 2 1100.26 1049.30 8.09 o -3 4 2 425.22 388.46 3.17 o -2 4 2 1517.63 1477.34 11.35 o -1 4 2 40.72 44.58 0.45 o 0 4 2 251.37 236.96 1.68 o 1 4 2 2.97 2.00 0.10 o 2 4 2 5450.08 5371.38 38.50 o 3 4 2 387.45 367.24 3.46 o 4 4 2 217.11 236.15 2.27 o 5 4 2 112.00 108.83 1.42 o 6 4 2 247.57 253.87 2.85 o 7 4 2 33.71 34.87 0.79 o 8 4 2 213.31 196.29 2.68 o 9 4 2 0.01 0.61 0.27 o -8 5 2 75.45 78.32 1.58 o -7 5 2 415.22 409.78 4.61 o -6 5 2 2.43 1.94 0.23 o -5 5 2 94.73 97.30 1.25 o -4 5 2 2968.95 2896.49 22.75 o -3 5 2 1.61 1.15 0.14 o -2 5 2 18.01 23.55 0.36 o -1 5 2 407.40 347.81 2.34 o 0 5 2 163.00 169.69 1.33 o 1 5 2 491.33 526.90 3.86 o 2 5 2 130.93 136.60 1.48 o 3 5 2 263.14 291.81 2.70 o 4 5 2 7.99 11.11 0.36 o 5 5 2 7.99 11.03 0.36 o 6 5 2 1165.81 1145.99 10.32 o 7 5 2 27.27 25.13 0.71 o 8 5 2 498.28 488.72 5.94 o -8 6 2 74.26 67.59 8.21 o -7 6 2 2.15 1.52 0.33 o -6 6 2 158.95 156.04 2.07 o -5 6 2 14.32 15.82 0.53 o -4 6 2 719.77 722.29 6.73 o -3 6 2 505.23 495.17 4.52 o -2 6 2 57.59 58.22 0.84 o -1 6 2 234.46 228.71 1.93 o 0 6 2 1400.83 1443.02 10.40 o 1 6 2 36.44 39.60 0.58 o 2 6 2 213.38 215.04 2.19 o 3 6 2 78.39 74.97 1.11 o 4 6 2 429.66 424.64 4.18 o 5 6 2 0.39 1.34 0.43 o 6 6 2 250.29 255.44 3.20 o 7 6 2 141.16 135.75 2.37 o -7 7 2 184.57 195.32 3.40 o -6 7 2 0.82 1.02 0.29 o -5 7 2 65.13 57.05 1.21 o -4 7 2 368.50 365.26 4.35 o -3 7 2 51.92 55.49 1.07 o -2 7 2 0.08 0.43 0.15 o -1 7 2 75.26 76.02 1.04 o 0 7 2 507.57 497.03 4.26 o 1 7 2 6.29 8.64 0.36 o 2 7 2 2.59 2.20 0.25 o 3 7 2 29.53 25.19 0.76 o 4 7 2 229.37 217.40 3.12 o 5 7 2 51.18 49.73 1.25 o 6 7 2 143.33 142.05 2.46 o 7 7 2 79.02 84.86 2.02 o -5 8 2 0.05 0.76 0.34 o -4 8 2 93.59 96.32 1.87 o -3 8 2 42.97 42.85 0.92 o -2 8 2 764.22 774.17 7.51 o -1 8 2 48.07 45.99 0.84 o 0 8 2 72.40 72.30 1.08 o 1 8 2 7.86 7.50 0.58 o 2 8 2 2686.65 2653.22 25.31 o 3 8 2 129.19 123.85 2.19 o 4 8 2 3.75 4.55 0.57 o 5 8 2 40.49 48.69 1.46 o -4 9 2 455.57 453.21 5.86 o -3 9 2 42.13 50.68 1.31 o -2 9 2 91.69 95.63 1.84 o -1 9 2 0.94 0.57 0.26 o 0 9 2 42.31 42.60 0.99 o 1 9 2 325.14 323.02 4.13 o 2 9 2 69.99 67.95 1.55 o 3 9 2 33.22 39.44 1.44 o 4 9 2 77.20 71.03 2.27 o -9 0 3 60.17 67.18 2.04 o -8 0 3 725.44 723.82 11.34 o -7 0 3 75.16 73.36 1.40 o -6 0 3 406.19 394.62 5.12 o -5 0 3 1830.14 1847.61 23.53 o -4 0 3 4550.62 4636.06 84.86 o -3 0 3 5398.27 5193.59 76.58 o -2 0 3 2911.19 2930.42 31.04 o -1 0 3 2089.67 2005.35 19.79 o 0 0 3 588.80 592.66 5.46 o 1 0 3 5588.35 5295.84 48.96 o 2 0 3 2.25 2.54 0.18 o 3 0 3 8015.57 7636.87 91.89 o 4 0 3 80.70 94.06 1.39 o 5 0 3 3462.23 3220.75 34.79 o 6 0 3 5675.75 5513.71 81.26 o 7 0 3 82.23 78.56 1.46 o 8 0 3 275.48 274.95 4.10 o 9 0 3 658.74 672.89 9.61 o -9 1 3 14.18 14.13 0.76 o -8 1 3 4.38 3.95 0.37 o -7 1 3 52.36 56.11 0.85 o -6 1 3 63.70 60.93 0.82 o -5 1 3 135.66 138.55 1.51 o -4 1 3 195.16 170.05 1.91 o -3 1 3 112.87 128.53 1.29 o -2 1 3 6.91 19.49 0.34 o -1 1 3 68.33 63.05 0.56 o 0 1 3 2322.80 2227.49 14.67 o 1 1 3 187.15 180.54 1.24 o 2 1 3 174.04 196.03 1.24 o 3 1 3 50.27 51.69 0.58 o 4 1 3 212.85 212.68 1.83 o 5 1 3 10.27 11.21 0.31 o 6 1 3 5.00 7.12 0.34 o 7 1 3 136.24 135.38 1.50 o 8 1 3 21.93 23.90 0.63 o 9 1 3 0.07 0.97 0.28 o -9 2 3 0.18 0.38 0.26 o -8 2 3 0.04 2.42 0.45 o -7 2 3 985.71 964.49 8.73 o -6 2 3 8.33 6.45 0.34 o -5 2 3 889.00 881.12 7.86 o -4 2 3 318.49 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