data_I # alex in P-1 _audit_creation_date 10-04-15 _audit_creation_method CRYSTALS _cell_length_a 8.2299(5) _cell_angle_alpha 63.662(5) _cell_length_b 10.2956(6) _cell_angle_beta 89.775(4) _cell_length_c 10.9902(5) _cell_angle_gamma 77.221(5) # NOTE FO on scale of Fc, 0.25461 # Status flags: # o - used in refinement # < - excluded by I/sigmaI cutoff # x - excluded for another reason loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 2 0 0 54687.58 70758.71 679.01 o 3 0 0 269.09 166.75 11.11 o 4 0 0 6681.65 6514.98 60.92 o 5 0 0 1076.65 1043.55 28.19 o 6 0 0 192.89 171.65 17.41 o 7 0 0 63.87 47.31 27.99 o 8 0 0 1140.92 1107.59 83.20 o 9 0 0 456.49 599.02 63.40 o 10 0 0 22.24 17.17 42.20 o -9 1 0 3666.57 3605.02 160.01 o -8 1 0 12309.10 13101.32 268.50 o -7 1 0 4632.26 4464.48 150.75 o -6 1 0 5385.04 5535.73 86.37 o -5 1 0 3909.10 3737.17 54.00 o -4 1 0 283.95 180.21 14.71 o -3 1 0 506.15 419.47 14.73 o -2 1 0 4898.67 4709.02 36.45 o -1 1 0 1815.18 0.00 19.74 x 1 1 0 1266.24 0.00 26.89 x 2 1 0 118.14 66.50 8.07 o 3 1 0 14683.89 14443.78 112.31 o 4 1 0 4895.76 4613.56 107.30 o 5 1 0 32586.95 34605.14 311.04 o 6 1 0 2352.74 2439.90 95.31 o 7 1 0 13024.58 12831.76 243.68 o 8 1 0 446.83 441.26 57.15 o 9 1 0 1476.30 1469.70 101.50 o 10 1 0 977.45 814.71 91.58 o -9 2 0 1180.73 1191.14 97.57 o -8 2 0 3.03 13.16 35.72 o -7 2 0 543.10 474.67 59.25 o -6 2 0 293.96 243.89 25.23 o -5 2 0 18517.22 19121.95 163.67 o -4 2 0 113.04 71.73 11.66 o -3 2 0 28224.54 30012.18 350.08 o -2 2 0 5210.63 4743.32 39.06 o -1 2 0 7160.53 7366.50 59.18 o 0 2 0 1382.27 1301.29 22.43 o 1 2 0 36.30 17.96 7.18 o 2 2 0 10349.24 10307.42 51.51 o 3 2 0 4452.79 4315.47 39.52 o 4 2 0 21477.87 22757.38 279.13 o 5 2 0 1361.64 1354.96 35.78 o 6 2 0 9514.46 9658.17 190.21 o 7 2 0 881.93 833.34 68.20 o 8 2 0 85.39 13.34 33.88 o 9 2 0 6048.85 6093.32 198.28 o 10 2 0 1409.78 1438.33 109.74 o -9 3 0 1125.25 1143.02 98.67 o -8 3 0 2259.70 2367.31 126.62 o -7 3 0 272.35 260.30 47.73 o -6 3 0 9072.09 9461.35 211.86 o -5 3 0 1167.00 1248.84 71.97 o -4 3 0 14724.05 14080.51 225.15 o -3 3 0 12861.15 12552.44 92.83 o -2 3 0 6160.52 5660.66 54.89 o -1 3 0 30428.20 30091.88 185.98 o 0 3 0 9544.43 9367.05 69.10 o 1 3 0 20703.31 21847.21 96.41 o 2 3 0 41175.55 48039.73 486.23 o 3 3 0 20762.48 22093.00 99.51 o 4 3 0 19501.05 20625.16 109.83 o 5 3 0 5406.71 5296.95 78.59 o 6 3 0 1597.98 1504.39 44.77 o 7 3 0 3103.92 2893.30 123.40 o 8 3 0 2035.33 2150.90 110.70 o 9 3 0 4361.91 4485.61 170.68 o 10 3 0 778.71 756.68 83.29 o -8 4 0 13366.53 13531.47 313.73 o -7 4 0 732.94 726.58 74.45 o -6 4 0 18255.55 18386.95 317.13 o -5 4 0 729.59 743.70 62.55 o -4 4 0 6842.80 6195.79 168.13 o -3 4 0 1425.49 1389.77 34.93 o -2 4 0 6600.68 6123.28 101.28 o -1 4 0 6115.29 6224.68 133.84 o 0 4 0 2064.69 1879.97 44.21 o 1 4 0 30965.99 32494.96 158.56 o 2 4 0 986.24 966.15 25.84 o 3 4 0 1972.63 1864.81 40.58 o 4 4 0 705.71 718.53 22.87 o 5 4 0 2001.36 1917.24 37.92 o 6 4 0 11484.35 11301.67 130.53 o 7 4 0 3364.17 3370.14 132.25 o 8 4 0 7234.74 7270.75 208.49 o 9 4 0 2780.74 2765.29 139.98 o 10 4 0 66.95 79.69 43.77 o -8 5 0 18.19 2.84 42.50 o -7 5 0 3976.67 3765.56 170.73 o -6 5 0 624.08 625.86 69.56 o -5 5 0 143.85 130.47 39.22 o -4 5 0 217.14 197.81 21.56 o -3 5 0 4908.66 4817.69 71.52 o -2 5 0 1097.27 1023.54 48.33 o -1 5 0 14660.97 14768.00 232.40 o 0 5 0 878.90 783.29 40.67 o 1 5 0 916.43 849.47 40.19 o 2 5 0 1432.20 1296.01 48.04 o 3 5 0 3292.62 3251.18 70.96 o 4 5 0 9704.79 9679.82 122.25 o 5 5 0 17865.53 17932.22 168.17 o 6 5 0 10289.89 10103.69 114.36 o 7 5 0 14648.20 14812.46 195.94 o 8 5 0 8361.77 8304.38 159.56 o 9 5 0 2475.35 2537.16 95.25 o 10 5 0 1425.77 1371.36 81.09 o -7 6 0 31.16 4.91 39.67 o -6 6 0 3304.09 3296.20 155.91 o -5 6 0 3379.76 3142.88 148.89 o -4 6 0 23054.01 22969.53 348.70 o -3 6 0 6145.95 6080.32 87.94 o -2 6 0 25677.90 26939.27 248.92 o -1 6 0 969.32 978.36 70.69 o 0 6 0 10797.56 11066.44 149.55 o 1 6 0 2043.12 2066.22 64.50 o 2 6 0 969.48 914.19 44.47 o 3 6 0 7008.30 6964.51 112.95 o 4 6 0 306.13 296.36 27.87 o 5 6 0 4389.65 4276.38 91.20 o 6 6 0 179.29 161.84 24.44 o 7 6 0 1579.61 1487.38 95.44 o 8 6 0 2407.35 2243.69 90.27 o 9 6 0 2640.11 2701.69 100.90 o 10 6 0 9774.16 9366.41 279.26 o -6 7 0 1189.87 1044.86 103.92 o -5 7 0 1167.40 1298.88 95.80 o -4 7 0 3343.71 3382.66 147.11 o -3 7 0 738.88 803.11 50.22 o -2 7 0 14.88 4.39 22.13 o -1 7 0 1905.81 1637.45 104.56 o 0 7 0 1900.83 1976.08 101.67 o 1 7 0 13549.54 13947.91 177.60 o 2 7 0 7878.42 8284.94 132.65 o 3 7 0 18573.49 19327.03 200.16 o 4 7 0 8245.83 8269.27 133.72 o 5 7 0 10176.20 9899.43 149.86 o 6 7 0 513.78 546.79 37.96 o 7 7 0 239.05 194.51 47.16 o 8 7 0 1841.55 1912.44 112.85 o 9 7 0 675.93 662.90 78.35 o 10 7 0 1602.20 1556.33 122.09 o -5 8 0 4292.60 4594.11 193.01 o -4 8 0 22.50 24.07 36.33 o -3 8 0 422.72 448.93 63.21 o -2 8 0 94.38 48.68 28.40 o -1 8 0 86.68 104.07 38.84 o 0 8 0 70.97 62.33 37.29 o 1 8 0 4690.43 4582.42 114.69 o 2 8 0 3099.90 2943.08 91.97 o 3 8 0 367.63 405.03 36.81 o 4 8 0 578.63 512.59 42.89 o 5 8 0 2320.15 2207.00 78.59 o 6 8 0 37.94 33.04 22.49 o 7 8 0 11756.91 12015.49 270.49 o 8 8 0 144.37 95.67 47.31 o 9 8 0 11204.21 11208.66 295.38 o 10 8 0 389.82 428.38 75.31 o -4 9 0 119.08 102.21 43.45 o -3 9 0 5903.63 6067.82 218.35 o -2 9 0 2598.06 2788.44 102.70 o -1 9 0 18328.48 20336.28 369.32 o 0 9 0 8230.20 8212.75 241.80 o 1 9 0 9969.73 10222.42 178.82 o 2 9 0 2613.69 2616.89 91.66 o 3 9 0 3414.49 3326.07 102.85 o 4 9 0 1.65 5.07 25.08 o 5 9 0 1008.73 1019.28 59.66 o 6 9 0 675.60 649.86 50.06 o 7 9 0 987.54 967.16 89.86 o 8 9 0 418.37 423.34 71.69 o 9 9 0 1144.38 1365.53 106.17 o -3 10 0 592.59 483.84 83.62 o -2 10 0 511.66 486.63 79.58 o -1 10 0 322.69 349.56 47.80 o 0 10 0 501.65 542.89 76.65 o 1 10 0 156.35 157.85 49.52 o 2 10 0 8772.08 8536.74 176.99 o 3 10 0 200.22 64.95 37.41 o 4 10 0 17912.72 18424.84 246.52 o 5 10 0 2082.81 2002.86 86.68 o 6 10 0 7557.28 7684.70 162.33 o 7 10 0 1997.34 1952.98 128.89 o 8 10 0 1666.74 1753.65 122.71 o -1 11 0 60.12 133.33 57.39 o 0 11 0 10.36 5.09 49.05 o 1 11 0 1492.47 1550.26 122.02 o 2 11 0 38.59 6.85 48.04 o 3 11 0 3975.66 4209.72 126.83 o 4 11 0 382.39 382.97 47.58 o 5 11 0 3246.20 3467.14 114.27 o 6 11 0 455.07 520.18 51.93 o 7 11 0 6.19 1.39 58.71 o 3 12 0 2139.86 2181.71 137.71 o 4 12 0 10.33 50.53 53.49 o 5 12 0 687.56 758.82 87.38 o 6 12 0 2386.52 2786.62 147.12 o -6 -11 1 1155.60 1288.10 108.20 o -5 -11 1 998.46 976.34 100.31 o -4 -11 1 143.54 176.79 37.64 o -3 -11 1 2079.27 2101.71 95.75 o -2 -11 1 3099.69 3473.79 172.98 o -1 -11 1 6034.19 6382.54 243.46 o -6 -10 1 6684.50 6754.77 154.95 o -5 -10 1 34.78 20.41 30.07 o -4 -10 1 321.80 274.28 42.79 o -3 -10 1 255.87 249.61 41.74 o -2 -10 1 873.94 915.96 93.01 o -1 -10 1 831.19 771.04 94.10 o 0 -10 1 7.94 4.18 50.30 o 1 -10 1 147.69 172.36 38.35 o 2 -10 1 1354.97 1450.62 83.59 o 3 -10 1 175.63 189.98 64.06 o -8 -9 1 204.86 136.64 56.16 o -7 -9 1 223.08 187.80 55.59 o -6 -9 1 1873.96 1915.68 79.76 o -5 -9 1 7320.96 7324.93 151.07 o -4 -9 1 3923.74 3974.25 111.55 o -3 -9 1 6416.26 6743.42 142.16 o -2 -9 1 2856.01 2773.68 97.52 o -1 -9 1 2875.64 3021.27 148.79 o 0 -9 1 177.12 172.12 54.52 o 1 -9 1 311.02 340.04 58.36 o 2 -9 1 216.87 176.98 39.92 o 3 -9 1 3110.20 3187.04 117.21 o 4 -9 1 1738.99 1822.31 126.32 o -9 -8 1 525.03 482.67 74.07 o -8 -8 1 2538.42 2382.71 134.51 o -7 -8 1 1432.94 1409.48 66.89 o -6 -8 1 7379.36 7606.66 142.11 o -5 -8 1 2871.15 2764.47 89.36 o -4 -8 1 9191.89 9463.10 156.90 o -3 -8 1 164.67 153.54 29.45 o -2 -8 1 3351.36 3264.43 97.64 o -1 -8 1 1831.46 1655.86 110.50 o 0 -8 1 34.17 27.41 37.61 o 1 -8 1 8541.43 8661.52 244.68 o 2 -8 1 1122.49 1058.57 68.84 o 3 -8 1 8599.87 8552.70 177.62 o 4 -8 1 653.24 676.40 76.89 o 5 -8 1 3492.15 3771.70 181.23 o -10 -7 1 55.51 106.44 52.63 o -9 -7 1 3632.05 3804.23 164.04 o -8 -7 1 2316.26 2208.32 123.38 o -7 -7 1 7479.42 7112.28 136.20 o -6 -7 1 7327.34 7272.19 132.53 o -5 -7 1 903.29 769.53 49.16 o -4 -7 1 1338.38 1310.40 58.86 o -3 -7 1 5779.84 5752.93 115.68 o -2 -7 1 1899.59 1825.07 68.83 o -1 -7 1 8910.87 9147.32 147.91 o 0 -7 1 6886.11 7112.13 197.69 o 1 -7 1 6346.50 6243.72 195.34 o 2 -7 1 4473.46 4627.36 118.60 o 3 -7 1 3654.47 3623.08 109.36 o 4 -7 1 484.83 574.39 45.58 o 5 -7 1 234.61 218.57 58.31 o 6 -7 1 2586.32 2864.09 153.39 o -10 -6 1 727.93 713.92 84.58 o -9 -6 1 5284.17 5273.58 191.55 o -8 -6 1 1054.86 1123.75 84.96 o -7 -6 1 10401.15 10235.06 150.08 o -6 -6 1 28.69 20.39 19.11 o -5 -6 1 3709.72 3585.48 87.24 o -4 -6 1 1368.85 1325.25 53.81 o -3 -6 1 1999.86 1819.94 63.75 o -2 -6 1 4992.20 4761.99 100.09 o -1 -6 1 8872.27 8928.15 135.72 o 0 -6 1 3029.32 3088.34 123.30 o 1 -6 1 875.50 965.96 70.87 o 2 -6 1 247.94 248.72 31.50 o 3 -6 1 5001.08 4903.27 116.50 o 4 -6 1 72.03 61.06 23.75 o 5 -6 1 8989.57 8906.55 250.58 o 6 -6 1 27.92 3.11 42.88 o 7 -6 1 9985.42 10647.31 294.24 o -10 -5 1 147.85 83.56 39.51 o -9 -5 1 1642.41 1677.24 79.37 o -8 -5 1 51.31 18.82 24.86 o -7 -5 1 49.94 18.11 16.69 o -6 -5 1 1921.76 1790.78 60.67 o -5 -5 1 12209.43 12143.69 143.95 o -4 -5 1 7903.16 7548.93 114.07 o -3 -5 1 25381.68 26802.52 200.63 o -2 -5 1 13710.66 13411.83 148.84 o -1 -5 1 21062.48 21138.97 188.28 o 0 -5 1 12822.13 12699.06 226.84 o 1 -5 1 658.30 720.10 56.92 o 2 -5 1 2311.96 2162.75 71.61 o 3 -5 1 36.49 17.75 19.01 o 4 -5 1 179.69 160.32 26.49 o 5 -5 1 178.06 122.86 43.82 o 6 -5 1 27.82 33.02 40.17 o 7 -5 1 188.67 150.81 54.29 o -10 -4 1 6591.28 6434.25 232.64 o -9 -4 1 784.95 733.63 81.95 o -8 -4 1 1634.32 1558.38 104.22 o -7 -4 1 171.43 121.92 23.07 o -6 -4 1 844.18 768.47 34.13 o -5 -4 1 1655.37 1585.17 43.93 o -4 -4 1 2378.29 2239.55 57.72 o -3 -4 1 355.33 407.93 24.56 o -2 -4 1 1315.89 1304.33 34.72 o -1 -4 1 2574.00 2523.15 48.34 o 0 -4 1 25824.08 26749.33 195.38 o 1 -4 1 3410.88 3305.91 108.89 o 2 -4 1 35274.53 38558.81 244.93 o 3 -4 1 6868.83 6891.78 111.08 o 4 -4 1 21909.91 22913.72 290.39 o 5 -4 1 3127.68 2917.55 130.33 o 6 -4 1 1516.30 1340.54 98.55 o 7 -4 1 273.34 232.44 54.99 o 8 -4 1 283.20 268.76 61.37 o -10 -3 1 1293.89 1222.27 105.89 o -9 -3 1 3667.67 3498.84 160.56 o -8 -3 1 12336.71 11950.62 269.23 o -7 -3 1 2439.41 2280.40 63.13 o -6 -3 1 23128.04 23524.52 184.56 o -5 -3 1 16707.62 17119.02 152.31 o -4 -3 1 2590.58 2401.28 58.68 o -3 -3 1 5714.62 5748.09 63.09 o -2 -3 1 683.67 604.01 17.96 o -1 -3 1 973.26 950.21 23.29 o 0 -3 1 428.29 428.16 20.51 o 1 -3 1 17882.97 17924.45 152.91 o 2 -3 1 4312.33 4191.61 76.52 o 3 -3 1 10263.82 9909.65 120.01 o 4 -3 1 537.76 512.76 33.06 o 5 -3 1 3968.82 3940.91 133.74 o 6 -3 1 1496.45 1349.54 91.92 o 7 -3 1 6085.07 6130.62 195.15 o 8 -3 1 1627.59 1619.79 111.02 o -10 -2 1 320.59 246.26 61.34 o -9 -2 1 3256.78 3319.62 147.87 o -8 -2 1 134.66 58.71 37.53 o -7 -2 1 3560.26 3185.43 131.36 o -6 -2 1 1022.65 1000.24 38.11 o -5 -2 1 411.18 361.39 23.84 o -4 -2 1 1777.53 1600.82 43.84 o -3 -2 1 24430.27 25587.60 395.32 o -2 -2 1 4187.96 4100.02 40.12 o -1 -2 1 60182.59 81956.52 577.22 o 0 -2 1 279.97 211.42 15.23 o 1 -2 1 59357.85 69743.95 940.21 o 2 -2 1 3281.72 3202.59 46.43 o 3 -2 1 5734.24 5555.31 77.71 o 4 -2 1 6227.92 6031.05 73.02 o 5 -2 1 20.34 0.94 9.84 o 6 -2 1 4195.28 4223.45 142.09 o 7 -2 1 375.30 378.90 52.13 o 8 -2 1 3616.90 3820.22 155.62 o 9 -2 1 780.31 759.00 85.25 o -10 -1 1 2185.67 2011.84 133.38 o -9 -1 1 6355.59 6369.37 203.98 o -8 -1 1 2816.66 2838.22 126.08 o -7 -1 1 8960.27 9017.00 203.37 o -6 -1 1 182.05 144.31 18.59 o -5 -1 1 7986.85 7783.81 89.90 o -4 -1 1 6914.53 6805.77 77.33 o -3 -1 1 7772.39 7667.38 57.16 o -2 -1 1 16225.77 16856.40 140.12 o -1 -1 1 4056.58 0.00 34.16 x 0 -1 1 687.66 0.00 16.11 x 1 -1 1 8974.98 8892.20 74.18 o 2 -1 1 21921.63 22231.32 243.96 o 3 -1 1 6998.95 6835.68 45.34 o 4 -1 1 33114.44 35358.50 189.01 o 5 -1 1 294.68 264.44 16.66 o 6 -1 1 19692.06 20378.72 169.32 o 7 -1 1 641.12 660.44 60.25 o 8 -1 1 3778.73 3819.79 152.48 o 9 -1 1 528.36 508.97 69.62 o -10 0 1 1174.55 1308.30 100.89 o -9 0 1 2005.03 1894.91 117.12 o -8 0 1 1010.65 809.77 78.52 o -7 0 1 322.28 256.92 44.82 o -6 0 1 23241.01 23533.19 168.18 o -5 0 1 970.21 926.72 56.67 o -4 0 1 27316.50 29319.48 177.12 o -3 0 1 3273.45 3121.57 44.12 o -2 0 1 26539.97 30653.73 360.19 o -1 0 1 1931.97 0.00 35.60 x 1 0 1 1574.11 0.00 30.71 x 2 0 1 4334.09 4348.02 35.18 o 3 0 1 30637.41 32626.68 413.31 o 4 0 1 1221.73 1160.82 26.55 o 5 0 1 12555.15 12651.03 92.00 o 6 0 1 9.11 0.31 22.84 o 7 0 1 718.98 631.71 61.52 o 8 0 1 1766.45 1863.40 103.39 o 9 0 1 1671.79 1545.04 111.14 o -9 1 1 1520.86 1556.47 105.65 o -8 1 1 1112.67 1296.18 82.45 o -7 1 1 11526.98 11226.15 233.97 o -6 1 1 166.64 172.30 18.24 o -5 1 1 23899.89 24065.05 164.84 o -4 1 1 2224.27 1832.87 37.60 o -3 1 1 3313.28 3233.87 37.68 o -2 1 1 10786.72 10069.89 55.82 o -1 1 1 311.51 0.00 7.60 x 1 1 1 2686.74 0.00 38.17 x 2 1 1 1128.75 1011.39 25.94 o 3 1 1 38718.26 41671.91 724.87 o 4 1 1 1746.99 1629.33 64.67 o 5 1 1 46.29 1.51 20.12 o 6 1 1 11616.43 11847.71 209.56 o 7 1 1 6233.51 5783.76 168.45 o 8 1 1 12416.25 12578.89 259.98 o 9 1 1 5326.56 5394.83 188.26 o 10 1 1 6453.75 6842.00 224.56 o -9 2 1 2054.07 2215.68 122.65 o -8 2 1 141.21 135.44 40.11 o -7 2 1 6267.36 6500.19 176.61 o -6 2 1 21.32 16.89 14.66 o -5 2 1 1910.74 1830.41 40.52 o -4 2 1 12872.30 12538.15 95.82 o -3 2 1 399.14 374.37 13.86 o -2 2 1 37724.68 42846.75 461.75 o -1 2 1 39.71 4.21 8.21 o 0 2 1 37100.38 0.00 621.48 x 1 2 1 226.09 152.24 9.46 o 2 2 1 28157.85 31391.98 392.53 o 3 2 1 6246.77 6141.54 52.90 o 4 2 1 31.33 9.49 17.87 o 5 2 1 3871.17 3751.61 109.35 o 6 2 1 2778.00 2373.01 103.59 o 7 2 1 4725.64 4806.20 147.61 o 8 2 1 4472.18 4373.55 158.02 o 9 2 1 1042.57 1102.90 86.98 o 10 2 1 7.80 18.90 42.71 o -9 3 1 1205.56 1162.76 99.60 o -8 3 1 8697.27 8850.66 235.20 o -7 3 1 4057.64 4216.84 149.68 o -6 3 1 863.61 822.57 65.32 o -5 3 1 2351.47 2376.49 96.29 o -4 3 1 3450.44 3436.20 64.63 o -3 3 1 271.76 208.00 19.01 o -2 3 1 22011.75 23151.49 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