# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2239027 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.4979 _cell_length_b 8.3377 _cell_length_c 13.3911 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.6903 _cod_data_source_file pj2008Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 301.04 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 90625.23 79885.21 986.63 o 4 0 0 19240.30 19548.45 502.81 o 6 0 0 5877.52 6008.25 124.41 o 1 1 0 437.73 485.19 7.98 o 2 1 0 57.98 85.77 3.94 o 3 1 0 1012.27 1021.87 16.61 o 4 1 0 379.53 373.15 12.96 o 5 1 0 873.83 869.03 23.08 o 6 1 0 434.76 469.29 22.49 o 0 2 0 32777.82 34882.99 897.81 o 1 2 0 289.45 284.93 7.72 o 2 2 0 15357.18 15916.60 140.97 o 3 2 0 521.94 479.37 11.57 o 4 2 0 5405.60 5439.38 63.77 o 5 2 0 813.45 831.30 19.44 o 6 2 0 2174.83 2249.89 53.37 o 1 3 0 2590.50 2868.03 36.73 o 2 3 0 230.57 258.84 11.09 o 3 3 0 4062.18 4070.82 48.10 o 4 3 0 93.81 78.45 7.80 o 5 3 0 1755.00 1780.28 35.71 o 6 3 0 224.96 232.23 17.01 o 0 4 0 457.52 612.22 24.28 o 1 4 0 15366.07 15543.69 151.82 o 2 4 0 4.69 6.90 3.93 o 3 4 0 13488.88 12403.22 303.19 o 4 4 0 149.78 149.77 13.50 o 5 4 0 5544.57 5489.78 79.34 o 6 4 0 38.87 58.49 7.94 o 1 5 0 30.28 58.44 6.46 o 2 5 0 10.01 15.75 4.84 o 3 5 0 0.81 4.93 4.64 o 4 5 0 4.60 16.03 6.81 o 5 5 0 45.25 47.67 8.31 o 0 6 0 48.73 53.06 7.32 o 1 6 0 8754.75 8857.63 104.91 o 2 6 0 11.38 20.73 5.28 o 3 6 0 9252.49 9011.52 111.99 o 4 6 0 158.70 174.94 11.77 o 5 6 0 4201.86 4198.94 67.57 o 1 7 0 191.57 198.63 12.76 o 2 7 0 1.83 5.82 5.54 o 3 7 0 293.92 261.89 12.99 o 4 7 0 77.97 82.45 9.49 o 5 7 0 67.44 70.72 10.83 o 0 8 0 6216.61 6310.45 112.41 o 1 8 0 334.56 308.87 15.07 o 2 8 0 5340.32 5223.34 85.53 o 3 8 0 473.68 471.28 18.99 o 4 8 0 3050.01 3022.51 53.22 o 1 9 0 28.97 37.24 15.89 o 2 9 0 428.60 406.44 19.03 o 3 9 0 32.55 32.85 8.78 o 4 9 0 181.96 205.72 13.21 o 0 10 0 8124.62 8176.11 230.52 o 1 10 0 574.69 589.70 31.24 o 2 10 0 5275.52 5115.90 89.13 o 3 10 0 380.63 406.09 32.12 o 1 11 0 76.97 95.61 15.90 o 2 11 0 113.03 136.96 13.15 o 0 12 0 2341.92 2258.62 99.09 o 1 0 1 12701.36 13667.51 119.57 o 2 0 1 1202.13 1405.65 16.59 o 3 0 1 5634.50 5764.65 56.55 o 4 0 1 16.14 22.48 3.92 o 5 0 1 2294.51 2315.73 41.63 o 6 0 1 56.63 65.85 9.05 o -6 1 1 1572.85 1614.87 50.60 o -5 1 1 2202.10 2180.04 40.61 o -4 1 1 2524.15 2462.31 35.22 o -3 1 1 3414.55 3397.59 42.24 o -2 1 1 1266.75 1307.70 17.39 o -1 1 1 5597.87 6013.53 70.32 o 0 1 1 178.38 211.39 5.39 o 1 1 1 5922.32 6404.82 56.31 o 2 1 1 1296.82 1330.09 14.66 o 3 1 1 3735.95 3710.54 37.56 o 4 1 1 2653.49 2595.02 34.90 o 5 1 1 2380.68 2362.46 41.57 o 6 1 1 1693.75 1708.07 44.47 o -6 2 1 869.30 899.94 31.68 o -5 2 1 3346.12 3310.47 53.59 o -4 2 1 1584.37 1586.75 23.86 o -3 2 1 10914.05 11106.89 130.56 o -2 2 1 5007.16 5058.46 61.55 o -1 2 1 21482.29 22443.51 258.87 o 0 2 1 12667.17 13928.36 141.52 o 1 2 1 21652.26 22750.40 217.89 o 2 2 1 4962.67 5036.87 47.25 o 3 2 1 11069.80 11354.29 103.31 o 4 2 1 1701.66 1695.40 29.52 o 5 2 1 3446.86 3513.94 53.38 o 6 2 1 976.70 1010.17 39.34 o -6 3 1 1161.57 1204.46 36.66 o -5 3 1 517.86 514.36 17.99 o -4 3 1 5809.53 5676.67 67.05 o -3 3 1 575.87 568.92 12.87 o -2 3 1 13295.29 13649.09 153.44 o -1 3 1 4603.80 5260.11 62.34 o 0 3 1 15477.91 16948.05 148.42 o 1 3 1 4662.22 5304.92 54.64 o 2 3 1 13136.66 13637.13 136.12 o 3 3 1 595.15 579.02 14.68 o 4 3 1 5598.99 5480.66 87.51 o 5 3 1 543.77 549.08 21.63 o 6 3 1 1053.93 1095.08 35.44 o -6 4 1 1285.37 1320.34 42.39 o -5 4 1 905.35 874.57 24.06 o -4 4 1 2061.84 2028.65 32.70 o -3 4 1 2201.28 2085.06 33.72 o -2 4 1 3691.45 3683.12 50.54 o -1 4 1 2360.96 2398.92 32.34 o 0 4 1 5513.12 5903.57 54.87 o 1 4 1 2237.75 2286.86 28.22 o 2 4 1 4008.65 3967.72 55.62 o 3 4 1 2057.34 1930.05 64.22 o 4 4 1 2262.85 2182.82 44.13 o 5 4 1 866.38 848.01 27.96 o 6 4 1 1380.99 1420.62 33.78 o -5 5 1 107.24 111.40 10.55 o -4 5 1 5361.75 5307.31 66.64 o -3 5 1 361.41 325.04 11.46 o -2 5 1 12369.03 12313.08 143.27 o -1 5 1 316.76 340.41 9.22 o 0 5 1 16654.31 17478.62 154.72 o 1 5 1 352.60 373.90 8.10 o 2 5 1 12607.01 12526.05 167.86 o 3 5 1 373.37 361.99 15.76 o 4 5 1 5578.11 5492.54 88.60 o 5 5 1 103.78 114.16 10.84 o -5 6 1 1923.74 1912.40 39.78 o -4 6 1 2476.99 2378.78 38.14 o -3 6 1 2314.36 2264.94 33.98 o -2 6 1 4054.49 4049.36 63.18 o -1 6 1 3025.85 3128.86 38.47 o 0 6 1 4956.73 5068.19 55.22 o 1 6 1 3106.96 3140.26 52.81 o 2 6 1 4149.50 4081.95 66.50 o 3 6 1 2316.68 2198.64 45.17 o 4 6 1 2640.22 2565.19 52.27 o 5 6 1 1830.73 1816.15 39.49 o -5 7 1 867.15 880.43 26.14 o -4 7 1 1278.45 1294.76 30.53 o -3 7 1 1701.12 1651.90 28.55 o -2 7 1 1927.14 1885.34 29.19 o -1 7 1 4430.05 4363.17 58.15 o 0 7 1 1703.02 1714.59 28.26 o 1 7 1 4411.78 4263.59 76.21 o 2 7 1 1925.76 1870.15 39.74 o 3 7 1 1581.26 1546.85 37.82 o 4 7 1 1354.45 1322.65 36.12 o 5 7 1 717.66 753.67 24.69 o -4 8 1 352.20 360.34 16.15 o -3 8 1 2188.66 2121.02 38.99 o -2 8 1 754.21 720.45 19.40 o -1 8 1 1428.87 1434.04 32.77 o 0 8 1 1266.05 1203.68 40.27 o 1 8 1 1327.41 1296.82 32.06 o 2 8 1 703.53 663.86 23.15 o 3 8 1 1964.87 1861.38 44.67 o 4 8 1 313.09 328.23 15.77 o -4 9 1 909.91 957.84 31.87 o -3 9 1 2464.04 2442.30 53.44 o -2 9 1 1031.87 994.87 29.89 o -1 9 1 4840.35 4670.39 78.47 o 0 9 1 715.71 665.30 31.22 o 1 9 1 4783.00 4640.94 78.37 o 2 9 1 1052.31 1030.63 30.40 o 3 9 1 2390.60 2381.62 53.41 o 4 9 1 936.49 915.87 26.74 o -3 10 1 1526.78 1515.29 41.22 o -2 10 1 644.15 636.19 24.65 o -1 10 1 2239.73 2201.40 65.09 o 0 10 1 605.70 632.35 31.91 o 1 10 1 2235.66 2222.99 65.26 o 2 10 1 659.56 648.87 24.74 o 3 10 1 1544.24 1502.36 41.31 o -2 11 1 20.36 38.58 8.08 o -1 11 1 582.82 626.22 33.47 o 0 11 1 17.69 36.16 10.78 o 1 11 1 560.37 564.25 31.27 o 2 11 1 6.17 13.74 7.68 o 0 12 1 874.41 930.93 58.46 o 1 0 2 29.34 58.82 9.61 o 2 0 2 344.64 405.07 10.45 o 3 0 2 193.20 189.08 6.80 o 4 0 2 230.41 243.27 8.30 o 5 0 2 299.45 300.10 14.07 o 6 0 2 23.24 33.67 8.46 o -6 1 2 2892.31 3005.97 77.80 o -5 1 2 1544.94 1542.26 32.77 o -4 1 2 8341.14 7969.98 171.13 o -3 1 2 6753.85 6952.74 67.35 o -2 1 2 11746.35 12098.74 109.06 o -1 1 2 16681.04 18266.91 160.71 o 0 1 2 6057.96 7100.40 63.74 o 1 1 2 16639.46 17805.08 171.39 o 2 1 2 11734.93 12203.66 108.74 o 3 1 2 6770.05 7008.44 67.00 o 4 1 2 8383.12 7957.42 156.08 o 5 1 2 1572.46 1621.03 38.91 o 6 1 2 2910.72 3024.01 61.00 o -6 2 2 1.21 11.44 7.02 o -5 2 2 110.89 108.30 8.52 o -4 2 2 13.33 24.17 4.99 o -3 2 2 553.94 540.81 12.77 o -2 2 2 952.45 1019.59 14.91 o -1 2 2 1140.66 1296.56 16.54 o 0 2 2 1132.47 1236.52 13.66 o 1 2 2 1099.75 1216.83 14.38 o 2 2 2 968.19 1045.73 12.49 o 3 2 2 486.94 472.93 9.85 o 4 2 2 25.04 37.92 5.05 o 5 2 2 64.62 69.83 7.91 o 6 2 2 9.16 22.74 8.38 o -6 3 2 1141.70 1145.19 43.66 o -5 3 2 4299.42 4256.48 57.22 o -4 3 2 2649.65 2611.32 37.67 o -3 3 2 12050.29 11984.53 123.43 o -2 3 2 5570.93 5587.54 61.05 o -1 3 2 26294.85 27272.28 264.02 o 0 3 2 8620.64 9101.19 81.63 o 1 3 2 25976.66 27600.63 366.75 o 2 3 2 5588.48 5667.12 53.70 o 3 3 2 11813.07 11841.81 133.91 o 4 3 2 2758.22 2689.63 42.17 o 5 3 2 4264.63 4297.17 75.96 o 6 3 2 1212.09 1202.99 37.21 o -6 4 2 1866.65 1899.14 46.17 o -5 4 2 4.77 7.20 5.27 o -4 4 2 2889.05 2853.74 40.84 o -3 4 2 333.90 321.79 11.03 o -2 4 2 2643.80 2643.01 33.93 o -1 4 2 1069.16 1148.68 17.24 o 0 4 2 686.48 744.60 10.71 o 1 4 2 1082.83 1170.97 14.15 o 2 4 2 2714.22 2745.40 38.67 o 3 4 2 343.05 318.74 15.54 o 4 4 2 2955.83 2872.23 54.36 o 5 4 2 7.26 16.16 7.33 o 6 4 2 1912.75 1943.62 50.16 o -5 5 2 3468.18 3397.48 49.95 o -4 5 2 300.04 301.06 12.13 o -3 5 2 6863.03 6712.96 75.44 o -2 5 2 857.60 805.97 16.02 o -1 5 2 17931.95 18177.26 180.21 o 0 5 2 904.84 863.00 12.48 o 1 5 2 17683.54 18343.56 176.85 o 2 5 2 885.11 801.32 21.81 o 3 5 2 6483.81 6449.43 99.73 o 4 5 2 309.54 295.14 16.06 o 5 5 2 3232.00 3225.71 65.51 o -5 6 2 47.22 56.84 9.03 o -4 6 2 768.57 769.48 19.33 o -3 6 2 27.94 28.82 5.54 o -2 6 2 433.62 440.03 12.31 o -1 6 2 271.48 286.12 9.20 o 0 6 2 89.07 93.48 5.62 o 1 6 2 261.75 251.54 12.79 o 2 6 2 412.72 400.17 16.46 o 3 6 2 20.17 23.07 7.01 o 4 6 2 749.36 757.99 30.01 o 5 6 2 38.31 24.14 8.11 o -5 7 2 2485.96 2458.25 48.10 o -4 7 2 2071.01 1970.48 34.93 o -3 7 2 7517.48 7253.42 84.20 o -2 7 2 4764.58 4530.47 56.25 o -1 7 2 17647.08 17422.10 196.41 o 0 7 2 7101.03 7364.93 89.35 o 1 7 2 17723.47 17154.71 230.54 o 2 7 2 5023.58 4755.39 76.35 o 3 7 2 7586.80 7311.10 112.78 o 4 7 2 2273.27 2162.48 48.34 o 5 7 2 2499.60 2554.53 49.30 o -4 8 2 88.53 112.17 10.63 o -3 8 2 259.34 257.22 11.62 o -2 8 2 243.23 250.33 11.98 o -1 8 2 2.18 2.41 5.02 o 0 8 2 3.24 4.89 5.85 o 1 8 2 4.32 11.66 5.92 o 2 8 2 240.84 240.89 20.05 o 3 8 2 274.78 254.98 15.71 o 4 8 2 84.26 102.31 12.28 o -4 9 2 2740.11 2817.49 61.22 o -3 9 2 609.87 586.73 23.87 o -2 9 2 4027.31 3864.23 70.46 o -1 9 2 805.10 818.53 25.39 o 0 9 2 4350.92 4237.11 95.81 o 1 9 2 832.71 810.85 35.02 o 2 9 2 4061.51 3916.01 71.23 o 3 9 2 648.70 639.08 24.96 o 4 9 2 2707.46 2758.46 51.89 o -3 10 2 52.57 76.81 10.62 o -2 10 2 421.01 415.60 19.92 o -1 10 2 60.18 79.20 15.38 o 0 10 2 4.57 41.62 36.45 o 1 10 2 51.36 65.68 14.24 o 2 10 2 425.08 415.74 27.01 o 3 10 2 43.91 50.22 11.12 o -2 11 2 2843.46 2984.77 63.50 o -1 11 2 574.25 635.95 37.87 o 0 11 2 2359.12 2371.27 70.17 o 1 11 2 572.58 592.06 32.35 o 2 11 2 2798.57 2832.73 81.42 o 0 12 2 29.62 21.81 11.68 o 1 0 3 23597.25 24515.34 213.29 o 2 0 3 61.23 60.87 4.02 o 3 0 3 11111.61 11291.29 104.28 o 4 0 3 320.61 317.74 9.41 o 5 0 3 3650.95 3682.98 57.68 o 6 0 3 159.52 199.50 14.96 o -6 1 3 1685.75 1711.41 54.20 o -5 1 3 2791.55 2766.67 41.16 o -4 1 3 1913.16 1762.64 58.28 o -3 1 3 7164.60 7275.02 78.15 o -2 1 3 27.08 25.84 4.24 o -1 1 3 12091.12 12701.13 104.66 o 0 1 3 367.76 412.03 6.72 o 1 1 3 11997.15 12620.86 121.49 o 2 1 3 16.24 23.27 3.06 o 3 1 3 7122.54 7215.91 63.55 o 4 1 3 1749.94 1630.92 28.57 o 5 1 3 2803.48 2763.83 46.50 o 6 1 3 1574.24 1598.78 41.33 o -6 2 3 805.50 830.83 37.24 o -5 2 3 4104.97 4073.52 54.52 o -4 2 3 628.50 599.86 15.54 o -3 2 3 12605.44 12544.27 127.57 o -2 2 3 1393.31 1303.05 17.65 o -1 2 3 17780.62 18358.33 175.16 o 0 2 3 5186.04 5507.98 50.87 o 1 2 3 17253.05 17779.22 158.28 o 2 2 3 1434.80 1329.55 15.58 o 3 2 3 12078.58 12230.47 122.57 o 4 2 3 722.98 692.86 15.40 o 5 2 3 3829.86 3879.55 67.18 o 6 2 3 825.38 811.58 56.03 o -6 3 3 1440.80 1527.48 69.98 o -5 3 3 499.22 502.06 15.78 o -4 3 3 4225.46 4093.16 52.01 o -3 3 3 493.79 471.11 12.51 o -2 3 3 8216.26 8372.20 86.89 o -1 3 3 1273.41 1346.71 18.66 o 0 3 3 10305.37 10909.21 97.72 o 1 3 3 1321.95 1414.04 14.85 o 2 3 3 8130.49 8319.00 77.53 o 3 3 3 520.75 497.53 11.92 o 4 3 3 4128.89 4043.97 81.76 o 5 3 3 466.76 460.01 20.32 o 6 3 3 1384.19 1483.52 55.31 o -6 4 3 1619.68 1787.36 52.48 o -5 4 3 345.08 354.73 14.03 o -4 4 3 2523.25 2514.99 37.59 o -3 4 3 1654.92 1578.62 25.56 o -2 4 3 5268.33 5301.48 59.47 o -1 4 3 1161.07 1110.47 17.16 o 0 4 3 9496.73 10076.38 91.39 o 1 4 3 1208.68 1178.74 14.66 o 2 4 3 5300.57 5367.05 58.36 o 3 4 3 1781.39 1671.50 34.92 o 4 4 3 2685.88 2599.03 50.77 o 5 4 3 410.48 430.28 20.14 o 6 4 3 1733.40 1772.22 61.61 o -5 5 3 46.69 57.45 8.43 o -4 5 3 4867.75 4696.35 59.71 o -3 5 3 56.07 55.66 6.09 o -2 5 3 12359.12 12191.03 124.23 o -1 5 3 267.14 265.00 8.66 o 0 5 3 19170.67 19981.43 176.88 o 1 5 3 247.30 254.59 6.45 o 2 5 3 12077.26 11814.55 163.81 o 3 5 3 45.37 53.03 8.12 o 4 5 3 4614.93 4519.35 79.04 o 5 5 3 49.31 47.01 9.44 o -5 6 3 631.35 629.96 21.18 o -4 6 3 2440.50 2356.81 37.19 o -3 6 3 967.35 939.29 20.57 o -2 6 3 3504.84 3425.15 43.08 o -1 6 3 1052.92 1017.36 17.73 o 0 6 3 4507.47 4588.87 51.45 o 1 6 3 1012.99 1002.55 20.19 o 2 6 3 3406.41 3265.61 73.56 o 3 6 3 933.69 897.27 35.72 o 4 6 3 2264.35 2229.30 49.84 o 5 6 3 641.20 691.97 26.70 o -5 7 3 670.23 635.82 21.75 o -4 7 3 741.72 758.05 20.03 o -3 7 3 1276.21 1213.61 24.12 o -2 7 3 1234.38 1132.49 31.37 o -1 7 3 2715.62 2630.85 39.78 o 0 7 3 1578.22 1530.87 26.94 o 1 7 3 2696.84 2608.99 88.30 o 2 7 3 1269.89 1183.11 47.04 o 3 7 3 1378.51 1308.13 33.89 o 4 7 3 722.35 720.83 26.70 o 5 7 3 839.18 853.95 35.36 o -4 8 3 103.13 100.64 8.96 o -3 8 3 2170.95 2126.38 35.26 o -2 8 3 86.46 86.96 9.27 o -1 8 3 1574.45 1610.85 30.54 o 0 8 3 312.28 309.85 15.21 o 1 8 3 1682.56 1743.41 54.65 o 2 8 3 94.54 95.11 10.57 o 3 8 3 2339.00 2261.83 49.04 o 4 8 3 72.64 66.75 10.07 o -4 9 3 671.31 609.43 38.76 o -3 9 3 2717.99 2666.69 56.89 o -2 9 3 644.16 608.96 22.84 o -1 9 3 4289.43 4289.88 62.13 o 0 9 3 545.67 512.41 36.73 o 1 9 3 4359.25 4294.13 98.32 o 2 9 3 628.93 595.18 39.04 o 3 9 3 2837.66 2766.83 58.26 o 4 9 3 667.60 624.83 25.64 o -3 10 3 1974.16 1914.92 54.37 o -2 10 3 536.38 563.57 19.41 o -1 10 3 2661.38 2681.19 73.15 o 0 10 3 396.96 399.85 26.27 o 1 10 3 2677.43 2627.20 73.85 o 2 10 3 518.69 569.98 31.43 o 3 10 3 1969.06 1907.17 63.24 o -2 11 3 21.01 34.68 8.16 o -1 11 3 397.90 444.40 28.57 o 0 11 3 24.37 41.66 12.81 o 1 11 3 428.31 491.13 29.76 o 2 11 3 41.08 53.36 10.97 o 0 0 4 71388.05 70296.91 1056.28 o 1 0 4 315.68 330.83 8.04 o 2 0 4 31358.80 30706.36 268.05 o 3 0 4 402.91 393.11 9.47 o 4 0 4 9963.36 10137.01 97.53 o 5 0 4 157.73 181.46 13.81 o 6 0 4 3706.53 3754.03 90.92 o -6 1 4 217.66 226.30 16.57 o -5 1 4 1140.06 1117.33 25.76 o -4 1 4 215.85 214.56 9.94 o -3 1 4 1142.17 1134.28 19.71 o -2 1 4 119.83 140.91 5.72 o -1 1 4 602.85 612.57 8.67 o 0 1 4 393.19 428.46 7.73 o 1 1 4 640.88 670.65 10.99 o 2 1 4 129.34 161.27 7.35 o 3 1 4 1205.69 1209.64 16.93 o 4 1 4 240.51 243.73 9.71 o 5 1 4 1174.26 1113.15 30.20 o 6 1 4 215.17 236.53 20.77 o -6 2 4 2018.37 2092.79 49.98 o -5 2 4 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