data_2240305 _cell_angle_alpha 108.673 _cell_angle_beta 98.495 _cell_angle_gamma 100.810 _cell_length_a 8.2100 _cell_length_b 11.5300 _cell_length_c 14.5161 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.6921 _[local]_cod_data_source_file cq2012Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' test_f_p-1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 254.29 _shelx_f_squared_multiplier 1.000 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 1 0 0 41648.03 43601.79 610.22 o 2 0 0 8594.69 8797.21 136.39 o 4 0 0 8097.44 7906.94 142.79 o 5 0 0 6555.90 6678.13 134.91 o 6 0 0 5586.31 5469.43 123.38 o 7 0 0 2574.47 2334.28 81.64 o 8 0 0 952.36 1000.76 62.26 o 9 0 0 488.51 494.32 49.46 o 10 0 0 282.02 348.02 48.60 o -10 1 0 108.03 77.33 37.96 o -9 1 0 155.73 163.77 37.53 o -8 1 0 64.40 63.80 29.04 o -7 1 0 17.88 17.41 22.15 o -6 1 0 13.98 -5.84 18.70 o -5 1 0 122.92 127.99 10.89 o -4 1 0 2050.54 2275.40 36.11 o -3 1 0 2261.36 2535.33 47.65 o -2 1 0 21.86 76.14 18.21 o -1 1 0 1066.79 1178.79 22.37 o 0 1 0 3157.34 3568.01 56.41 o 2 1 0 2927.89 3075.66 62.20 o 3 1 0 2012.00 1938.45 52.78 o 4 1 0 6535.19 6403.13 125.87 o 5 1 0 6649.37 6429.59 132.95 o 6 1 0 4282.23 4075.38 107.42 o 7 1 0 2278.03 2184.05 82.07 o 8 1 0 1335.76 1185.26 67.98 o 9 1 0 695.50 670.33 56.60 o 10 1 0 434.16 441.60 54.88 o -11 2 0 436.01 454.95 55.68 o -10 2 0 752.94 913.58 70.32 o -9 2 0 1863.87 1757.46 81.27 o -8 2 0 2500.29 2562.40 93.02 o -7 2 0 2631.19 2653.45 87.30 o -6 2 0 3036.03 2824.41 84.47 o -5 2 0 5904.60 6176.70 76.37 o -4 2 0 16267.94 16309.66 142.51 o -3 2 0 6338.42 6513.27 121.66 o -2 2 0 9703.79 10146.85 189.24 o -1 2 0 9207.54 9664.29 108.46 o 0 2 0 24737.69 24086.08 330.74 o 1 2 0 30622.58 28575.55 391.83 o 2 2 0 3213.37 3031.43 63.92 o 3 2 0 5287.90 5653.44 109.51 o 4 2 0 4710.58 4571.85 101.94 o 5 2 0 1586.67 1522.64 60.60 o 6 2 0 1017.45 999.46 56.29 o 7 2 0 265.44 229.10 35.56 o 8 2 0 59.12 78.99 32.18 o 9 2 0 27.78 38.57 33.90 o 10 2 0 2.31 -15.50 32.98 o -11 3 0 77.44 154.54 44.60 o -10 3 0 86.21 130.67 39.93 o -9 3 0 265.90 202.83 39.62 o -8 3 0 721.68 724.28 53.71 o -7 3 0 1078.15 1132.23 61.15 o -6 3 0 2544.37 2518.35 78.50 o -5 3 0 6981.72 7111.22 99.10 o -4 3 0 5640.88 5423.55 75.54 o -3 3 0 7349.75 7513.16 89.73 o -2 3 0 18470.21 18714.32 188.83 o -1 3 0 8783.13 9127.76 137.50 o 0 3 0 15663.67 15902.85 230.76 o 1 3 0 17119.93 16989.43 248.61 o 2 3 0 14035.83 13775.22 212.92 o 3 3 0 7040.01 7128.58 133.01 o 4 3 0 7110.44 7522.44 147.03 o 5 3 0 5161.42 5034.30 120.33 o 6 3 0 2731.90 2716.75 90.00 o 7 3 0 1778.51 1620.09 73.33 o 8 3 0 1378.38 1313.22 74.26 o 9 3 0 544.83 548.89 55.74 o 10 3 0 315.79 364.88 53.65 o -11 4 0 353.53 364.26 54.45 o -10 4 0 359.34 425.97 54.38 o -9 4 0 858.86 844.43 64.17 o -8 4 0 2313.49 2233.63 87.11 o -7 4 0 482.86 491.55 40.85 o -6 4 0 579.42 536.89 38.63 o -5 4 0 2207.01 2096.38 64.75 o -4 4 0 3633.09 3869.64 60.27 o -3 4 0 4912.81 5292.68 68.99 o -2 4 0 2878.87 2951.18 42.77 o -1 4 0 949.09 863.32 29.65 o 0 4 0 629.30 685.59 30.33 o 1 4 0 188.08 180.87 18.39 o 2 4 0 21.57 32.98 14.15 o 3 4 0 471.75 414.83 33.28 o 4 4 0 234.23 242.64 28.30 o 5 4 0 183.31 204.49 30.15 o 6 4 0 316.74 309.39 39.13 o 7 4 0 201.09 184.81 36.73 o 8 4 0 157.27 167.64 39.13 o 9 4 0 131.02 150.54 42.45 o -11 5 0 545.06 633.36 64.17 o -10 5 0 813.63 919.61 69.15 o -9 5 0 996.04 1023.64 71.24 o -8 5 0 2303.72 2203.12 85.76 o -7 5 0 3655.00 3669.03 104.52 o -6 5 0 2969.29 2951.31 70.01 o -5 5 0 5409.99 5314.54 110.83 o -4 5 0 14462.60 14708.15 164.67 o -3 5 0 10576.27 10499.88 120.63 o -2 5 0 13246.43 13513.58 146.08 o -1 5 0 10665.97 10805.18 173.67 o 0 5 0 13389.35 13868.11 219.44 o 1 5 0 14282.11 14529.21 232.98 o 2 5 0 9750.00 9808.49 173.30 o 3 5 0 7011.71 7003.70 140.70 o 4 5 0 3129.58 2941.80 86.74 o 5 5 0 1027.34 1076.24 57.71 o 6 5 0 1036.04 1006.60 60.47 o 7 5 0 725.62 709.70 58.26 o 8 5 0 284.96 380.14 51.43 o 9 5 0 131.97 124.64 42.57 o -11 6 0 0.52 -13.97 37.04 o -10 6 0 0.37 30.08 38.63 o -9 6 0 56.19 77.52 36.79 o -8 6 0 4.56 1.41 27.19 o -7 6 0 12.56 6.80 16.14 o -6 6 0 780.02 813.84 37.68 o -5 6 0 644.19 694.57 28.27 o -4 6 0 778.50 685.76 25.35 o -3 6 0 891.38 906.52 25.97 o -2 6 0 189.18 144.52 12.23 o -1 6 0 1410.59 1398.73 47.68 o 1 6 0 3864.88 4071.01 97.88 o 2 6 0 3875.41 3977.19 98.80 o 3 6 0 2264.34 2444.71 78.13 o 4 6 0 1199.01 1213.68 58.69 o 5 6 0 1566.99 1600.28 71.92 o 6 6 0 1653.31 1760.78 82.07 o 7 6 0 590.80 657.47 59.37 o 8 6 0 439.44 443.07 55.00 o -10 7 0 867.27 951.42 76.04 o -9 7 0 889.63 953.82 65.64 o -8 7 0 2045.85 2024.40 83.55 o -7 7 0 3679.28 3516.36 189.24 o -6 7 0 2882.82 2688.42 59.14 o -5 7 0 918.04 898.51 31.95 o -4 7 0 3238.61 3242.50 57.07 o -3 7 0 3473.29 3446.88 56.91 o -2 7 0 1483.72 1401.65 33.53 o -1 7 0 4189.69 3908.72 92.40 o 0 7 0 2376.66 2338.22 73.15 o 1 7 0 938.77 933.88 49.28 o 2 7 0 930.78 915.67 52.17 o 3 7 0 537.60 590.17 45.59 o 4 7 0 187.08 209.48 33.10 o 5 7 0 22.80 19.69 26.45 o 6 7 0 12.72 53.77 30.94 o 7 7 0 16.66 72.90 38.76 o 8 7 0 0.59 -23.99 35.01 o -10 8 0 413.25 375.09 52.97 o -9 8 0 899.80 833.67 63.86 o -8 8 0 1599.46 1650.66 78.50 o -7 8 0 1934.93 1810.97 101.17 o -6 8 0 2454.70 2433.46 56.61 o -5 8 0 3476.51 3416.69 80.04 o -4 8 0 3637.07 3589.22 62.93 o -3 8 0 4081.08 3976.34 65.08 o -2 8 0 6495.89 6256.92 87.80 o -1 8 0 5903.79 5613.02 123.84 o 0 8 0 6183.65 6046.74 132.64 o 1 8 0 5170.31 4956.41 120.21 o 2 8 0 2531.96 2656.71 88.77 o 3 8 0 1323.49 1413.99 67.43 o 4 8 0 1483.04 1638.30 73.89 o 5 8 0 1089.35 1094.51 69.15 o 6 8 0 819.80 811.15 64.10 o 7 8 0 434.35 421.66 54.75 o -10 9 0 244.56 269.40 51.37 o -9 9 0 221.72 145.07 40.36 o -8 9 0 173.40 199.69 28.48 o -7 9 0 151.02 156.43 24.03 o -6 9 0 92.17 72.19 18.77 o -5 9 0 139.11 145.80 23.32 o -4 9 0 4.86 22.00 13.16 o -3 9 0 9.27 12.41 11.92 o -2 9 0 1.20 -1.96 12.13 o -1 9 0 110.16 133.99 28.18 o 0 9 0 323.54 271.24 32.85 o 1 9 0 473.37 472.36 42.82 o 2 9 0 178.03 171.34 33.96 o 3 9 0 186.50 184.81 35.68 o 4 9 0 275.94 312.83 44.29 o 5 9 0 186.32 188.44 42.94 o 6 9 0 236.17 169.12 46.45 o 7 9 0 126.33 160.45 46.82 o -10 10 0 664.81 796.75 71.67 o -9 10 0 1373.08 1414.36 81.70 o -8 10 0 1837.06 1766.69 86.01 o -7 10 0 1704.28 1822.00 82.68 o -6 10 0 2154.76 2075.34 81.33 o -5 10 0 2620.07 2723.64 91.11 o -4 10 0 3548.79 3379.64 100.09 o -3 10 0 3740.70 3617.05 103.54 o -2 10 0 3207.30 3120.57 96.46 o 0 10 0 1551.68 1451.27 68.47 o 1 10 0 1262.14 1306.33 66.07 o 2 10 0 981.37 1063.26 62.69 o 3 10 0 544.62 610.29 55.18 o 4 10 0 403.82 296.53 45.16 o 5 10 0 223.94 223.01 45.16 o 6 10 0 39.79 26.52 41.28 o -9 11 0 10.00 -4.37 39.07 o -8 11 0 194.21 125.32 41.40 o -7 11 0 343.13 312.28 46.08 o -6 11 0 493.16 502.56 49.22 o -5 11 0 748.96 751.78 53.40 o -4 11 0 783.01 763.16 54.08 o -3 11 0 1467.21 1445.49 68.53 o -2 11 0 1442.49 1496.37 69.89 o -1 11 0 920.08 1062.40 60.29 o 0 11 0 1118.72 1109.83 62.38 o 1 11 0 1263.26 1227.89 67.73 o 2 11 0 1178.20 1232.57 69.27 o 3 11 0 749.91 860.55 66.38 o 4 11 0 490.84 489.95 55.49 o 5 11 0 241.53 262.82 49.46 o -9 12 0 374.91 414.77 57.21 o -8 12 0 639.42 783.28 67.61 o -7 12 0 623.55 570.73 56.78 o -6 12 0 437.00 402.71 46.88 o -5 12 0 608.70 600.81 54.14 o -4 12 0 837.92 877.28 59.86 o -3 12 0 512.81 472.85 47.12 o -1 12 0 205.37 199.76 36.17 o 0 12 0 77.11 111.54 34.51 o 1 12 0 17.78 -0.80 30.64 o 2 12 0 3.58 6.77 32.91 o 3 12 0 3.01 -15.20 35.56 o 4 12 0 0.50 -16.06 32.79 o -8 13 0 402.68 394.10 57.15 o -7 13 0 944.90 1035.27 71.92 o -6 13 0 881.09 988.51 73.21 o -5 13 0 915.21 1013.49 67.86 o -4 13 0 1174.01 1079.20 71.61 o -3 13 0 1002.01 1140.96 72.59 o -2 13 0 1307.71 1401.99 74.87 o -1 13 0 1090.76 1035.39 68.41 o 0 13 0 692.13 684.42 58.69 o 1 13 0 638.59 712.04 60.11 o 2 13 0 619.15 579.77 58.26 o 3 13 0 310.57 333.50 54.02 o -7 14 0 0.16 44.66 41.90 o -6 14 0 0.30 23.44 35.56 o -5 14 0 14.24 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