# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' akze2bds in P2(1) (SIR97, yellow block)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 242.46 _exptl_crystal_F_000 780.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.5595 _cell_length_b 14.5801 _cell_length_c 11.5436 _cell_angle_alpha 90.000 _cell_angle_beta 114.128 _cell_angle_gamma 90.000 _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 0 -18 0 881.80 672.57 126.15 o 1 -18 0 14.00 -8.20 73.37 o 2 -18 0 1821.53 1819.22 169.11 o 3 -18 0 162.32 108.69 81.21 o 1 -17 0 2187.42 2138.55 163.84 o 2 -17 0 35.23 0.29 59.68 o 3 -17 0 2254.78 2131.33 179.98 o 4 -17 0 256.25 223.47 81.57 o 5 -17 0 803.33 697.68 100.75 o 0 -16 0 3103.03 3446.84 218.17 o 1 -16 0 45.71 25.37 45.95 o 2 -16 0 3287.66 3415.57 206.56 o 3 -16 0 230.83 211.28 62.72 o 4 -16 0 1161.09 1230.80 124.68 o 5 -16 0 157.71 58.61 77.49 o 6 -16 0 645.20 488.49 97.49 o 1 -15 0 3802.00 4099.87 158.95 o 2 -15 0 102.73 102.26 37.15 o 3 -15 0 2594.85 2758.54 131.91 o 4 -15 0 409.78 405.12 78.81 o 5 -15 0 1155.24 1257.23 109.17 o 6 -15 0 112.32 107.84 69.07 o 7 -15 0 939.57 958.04 125.16 o 0 -14 0 2952.32 2986.63 154.05 o 1 -14 0 32.35 18.40 25.94 o 2 -14 0 3378.43 3489.22 126.52 o 3 -14 0 363.46 356.16 41.57 o 4 -14 0 1618.78 1579.42 80.57 o 5 -14 0 265.07 209.84 49.31 o 6 -14 0 2009.72 1970.47 167.35 o 7 -14 0 458.05 286.47 95.25 o 8 -14 0 1240.33 1129.33 139.30 o 1 -13 0 2272.96 2330.89 88.28 o 2 -13 0 169.66 169.18 28.78 o 3 -13 0 3584.54 3576.50 128.14 o 4 -13 0 640.14 592.71 39.90 o 5 -13 0 1704.59 1670.88 80.37 o 6 -13 0 718.58 750.87 150.29 o 7 -13 0 2425.50 2430.47 268.10 o 8 -13 0 743.16 608.77 124.05 o 9 -13 0 974.60 685.81 127.32 o 0 -12 0 2706.50 2784.77 121.15 o 1 -12 0 607.78 562.68 41.67 o 2 -12 0 2818.93 2875.18 87.63 o 3 -12 0 38.71 52.66 28.40 o 4 -12 0 3584.46 3641.72 128.53 o 5 -12 0 301.73 318.50 43.67 o 6 -12 0 2187.72 2319.57 112.87 o 7 -12 0 1367.13 1275.35 138.11 o 8 -12 0 2933.95 3003.99 247.26 o 9 -12 0 712.89 790.40 121.28 o 1 -11 0 3690.70 3778.49 105.46 o 2 -11 0 1235.95 1249.31 44.75 o 3 -11 0 5125.26 5099.71 153.79 o 4 -11 0 728.04 774.59 45.67 o 5 -11 0 3318.57 3439.25 117.24 o 6 -11 0 845.75 921.69 63.00 o 7 -11 0 3690.15 3681.15 280.90 o 8 -11 0 1341.03 1440.25 138.82 o 9 -11 0 1907.16 1698.08 174.82 o 10 -11 0 706.99 595.57 131.41 o 0 -10 0 7024.77 7023.12 240.15 o 1 -10 0 1471.44 1528.14 49.12 o 2 -10 0 7166.84 7461.25 195.36 o 3 -10 0 457.70 452.71 35.90 o 4 -10 0 5245.99 5282.91 140.73 o 5 -10 0 1803.94 1644.13 182.94 o 6 -10 0 1611.71 1629.83 80.93 o 7 -10 0 746.97 716.13 57.43 o 8 -10 0 1898.68 1976.20 125.73 o 9 -10 0 922.53 737.37 112.02 o 10 -10 0 796.84 559.49 142.53 o 1 -9 0 10889.51 10508.37 287.71 o 2 -9 0 1055.09 1011.96 38.69 o 3 -9 0 9457.38 9809.77 244.53 o 4 -9 0 364.79 387.47 35.19 o 5 -9 0 6541.37 6782.20 180.82 o 6 -9 0 1290.13 1329.02 64.69 o 7 -9 0 1420.51 1490.75 72.62 o 8 -9 0 522.94 492.68 59.67 o 9 -9 0 1067.46 1020.45 110.95 o 10 -9 0 738.21 911.39 135.90 o 11 -9 0 435.45 794.57 283.23 o 0 -8 0 25666.99 26678.74 946.21 o 1 -8 0 1372.87 1237.24 40.63 o 2 -8 0 10151.89 9692.33 249.34 o 3 -8 0 318.60 294.91 30.63 o 4 -8 0 8475.41 8695.06 194.72 o 5 -8 0 1141.30 1135.77 55.65 o 6 -8 0 4711.49 4712.93 166.29 o 7 -8 0 530.85 544.30 64.36 o 8 -8 0 822.41 811.89 93.94 o 9 -8 0 743.17 601.06 107.65 o 10 -8 0 1356.38 1193.34 160.64 o 11 -8 0 609.07 462.60 191.69 o 1 -7 0 16287.60 15349.79 370.59 o 2 -7 0 1568.84 1665.38 52.54 o 3 -7 0 8430.70 8011.14 214.38 o 4 -7 0 2246.85 2083.49 76.65 o 5 -7 0 9651.21 9752.76 216.78 o 6 -7 0 617.22 572.75 63.30 o 7 -7 0 1566.47 1644.94 83.11 o 8 -7 0 556.24 536.20 64.63 o 9 -7 0 977.18 965.47 92.02 o 10 -7 0 1166.03 1267.17 130.57 o 11 -7 0 849.17 751.44 142.52 o 0 -6 0 19434.39 17791.79 710.97 o 1 -6 0 1638.39 1923.04 48.22 o 2 -6 0 6702.35 6846.79 166.23 o 3 -6 0 3556.12 3505.38 90.12 o 4 -6 0 13331.99 13387.98 417.05 o 5 -6 0 1782.86 1924.44 67.08 o 6 -6 0 5977.95 6098.46 207.80 o 7 -6 0 2230.23 2192.10 94.02 o 8 -6 0 2896.23 2872.65 179.26 o 9 -6 0 647.24 719.76 110.93 o 10 -6 0 1977.41 2178.62 195.62 o 11 -6 0 1834.92 1979.38 191.28 o 1 -5 0 7960.58 7721.50 189.77 o 2 -5 0 326.75 325.70 29.98 o 3 -5 0 9432.41 9143.31 196.28 o 4 -5 0 5127.30 5503.86 146.65 o 5 -5 0 16910.76 17097.54 457.50 o 6 -5 0 2283.28 2339.17 76.90 o 7 -5 0 3716.53 3850.87 137.75 o 8 -5 0 1701.40 1606.07 98.87 o 9 -5 0 2810.31 2805.06 125.65 o 10 -5 0 1707.49 1673.35 163.77 o 11 -5 0 1269.51 1208.81 161.10 o 12 -5 0 1085.00 1082.64 200.72 o 0 -4 0 3165.40 3089.41 118.40 o 1 -4 0 5908.53 5400.18 147.65 o 2 -4 0 6357.38 5840.57 147.21 o 3 -4 0 885.19 918.24 34.60 o 4 -4 0 8257.61 8017.73 191.86 o 5 -4 0 3374.53 3521.68 120.27 o 6 -4 0 11873.42 11925.19 287.81 o 7 -4 0 1925.37 2036.83 87.26 o 8 -4 0 5246.58 5258.99 182.94 o 9 -4 0 2409.57 2421.29 114.92 o 10 -4 0 2492.59 2263.08 140.11 o 11 -4 0 1962.33 1824.69 192.48 o 12 -4 0 750.63 723.92 170.60 o 1 -3 0 26540.32 25415.83 731.61 o 2 -3 0 176.00 193.34 26.13 o 3 -3 0 6571.50 6426.70 158.04 o 4 -3 0 795.77 778.40 43.11 o 5 -3 0 12003.84 12063.99 275.32 o 6 -3 0 5133.92 4949.30 152.33 o 7 -3 0 4607.90 4800.06 158.06 o 8 -3 0 835.03 849.84 59.94 o 9 -3 0 4171.15 4237.26 165.85 o 10 -3 0 2678.85 2779.67 159.49 o 11 -3 0 1617.21 1607.03 166.00 o 12 -3 0 685.88 633.17 194.60 o 0 -2 0 31452.68 30543.04 1245.12 o 1 -2 0 20780.45 19157.14 540.15 o 2 -2 0 18700.94 18929.46 525.85 o 3 -2 0 3028.65 3128.80 114.54 o 4 -2 0 10800.31 10511.05 242.86 o 5 -2 0 3650.42 3764.50 96.18 o 6 -2 0 10902.16 10981.78 283.40 o 7 -2 0 3262.89 3162.75 169.69 o 8 -2 0 1954.62 1936.53 91.89 o 9 -2 0 1834.90 1801.33 92.82 o 10 -2 0 3109.41 3169.73 187.34 o 11 -2 0 1778.35 1701.82 251.46 o 12 -2 0 403.97 329.94 143.81 o 2 -1 0 7220.75 7296.43 197.11 o 3 -1 0 4929.90 4529.48 124.62 o 4 -1 0 3497.50 3271.76 75.19 o 5 -1 0 15031.64 14554.20 430.21 o 6 -1 0 1441.14 1453.42 79.47 o 7 -1 0 3467.94 3595.82 116.91 o 8 -1 0 526.03 590.71 60.14 o 9 -1 0 1577.68 1597.42 100.39 o 10 -1 0 2116.79 2136.39 136.61 o 11 -1 0 1702.42 1725.88 157.34 o 12 -1 0 804.53 796.68 175.94 o 1 0 0 791.82 -13.90 13.90 o 2 0 0 3255.35 2924.94 82.91 o 3 0 0 135.94 80.50 19.72 o 4 0 0 21431.97 22083.89 550.30 o 5 0 0 5548.42 5275.61 138.32 o 6 0 0 2298.07 2065.38 74.19 o 7 0 0 312.69 185.36 44.50 o 8 0 0 1298.63 1372.84 77.63 o 9 0 0 1626.03 1735.79 103.98 o 10 0 0 2356.71 2142.58 153.78 o 11 0 0 1311.30 1308.41 130.66 o 12 0 0 284.53 500.21 150.52 o 1 1 0 22574.59 -10.50 10.50 o 2 1 0 6488.45 6500.14 160.18 o 3 1 0 5459.92 5207.33 135.91 o 4 1 0 2770.80 2732.57 74.08 o 5 1 0 15539.03 15244.58 462.31 o 6 1 0 1039.43 1087.24 53.07 o 7 1 0 4135.39 4311.73 125.00 o 8 1 0 731.08 804.14 60.68 o 9 1 0 1468.48 1433.87 116.00 o 10 1 0 2163.59 2244.36 148.58 o 11 1 0 1735.05 1617.51 192.31 o 12 1 0 959.87 959.59 197.24 o 1 2 0 21514.90 18828.46 1028.91 o 2 2 0 18482.62 18415.78 533.79 o 3 2 0 2324.45 2341.30 69.98 o 4 2 0 11631.85 11547.87 244.59 o 5 2 0 3612.73 3798.99 119.73 o 6 2 0 10831.26 11082.94 267.89 o 7 2 0 2418.91 2388.40 85.99 o 8 2 0 1781.31 1701.21 82.52 o 9 2 0 1791.98 1614.80 108.89 o 10 2 0 2678.08 2585.57 147.90 o 11 2 0 2016.88 2087.08 200.21 o 12 2 0 316.41 293.07 218.17 o 1 3 0 26368.00 26105.69 783.47 o 2 3 0 309.74 330.98 28.87 o 3 3 0 6582.31 6433.60 147.75 o 4 3 0 688.86 683.36 32.05 o 5 3 0 12313.08 12354.19 284.54 o 6 3 0 4224.94 4126.02 114.06 o 7 3 0 5329.92 5555.58 169.91 o 8 3 0 1040.02 1148.80 73.51 o 9 3 0 4264.24 4499.33 192.90 o 10 3 0 2841.36 2940.99 188.87 o 11 3 0 1614.56 1294.44 167.05 o 12 3 0 817.63 1040.73 237.79 o 0 4 0 3112.58 3144.51 191.83 o 1 4 0 5597.85 5182.28 147.23 o 2 4 0 7335.49 6860.33 205.03 o 3 4 0 1222.66 1202.30 81.00 o 4 4 0 8126.96 7752.12 173.53 o 5 4 0 2944.95 2977.88 84.38 o 6 4 0 12132.87 12423.73 290.99 o 7 4 0 1790.29 1907.51 87.79 o 8 4 0 5168.48 5508.25 185.65 o 9 4 0 2469.56 2538.84 158.26 o 10 4 0 2283.63 2115.99 201.76 o 11 4 0 2006.97 2160.64 244.99 o 12 4 0 794.07 605.90 201.72 o 1 5 0 6480.44 6425.41 151.77 o 2 5 0 493.55 441.02 23.85 o 3 5 0 8993.94 8205.97 204.80 o 4 5 0 6224.16 6677.88 168.23 o 5 5 0 17098.99 17648.14 410.65 o 6 5 0 2036.46 2261.64 91.54 o 7 5 0 3444.69 3490.80 137.19 o 8 5 0 1691.22 1576.51 89.23 o 9 5 0 2637.30 2765.62 157.22 o 10 5 0 1879.51 1670.24 184.35 o 11 5 0 1494.97 1571.45 227.39 o 12 5 0 853.01 956.47 270.66 o 0 6 0 19164.26 18338.41 888.29 o 1 6 0 1458.33 1815.88 49.93 o 2 6 0 6860.93 7051.10 162.00 o 3 6 0 4326.64 4393.40 108.31 o 4 6 0 12069.26 12633.98 331.39 o 5 6 0 2181.31 2324.81 81.20 o 6 6 0 6141.98 6554.30 174.58 o 7 6 0 1866.47 1825.57 90.24 o 8 6 0 2910.90 3068.24 128.70 o 9 6 0 1105.22 1177.38 210.65 o 10 6 0 2177.16 2143.76 187.05 o 11 6 0 1440.75 1381.04 297.28 o 1 7 0 17286.51 16744.95 393.86 o 2 7 0 1631.33 1742.75 49.23 o 3 7 0 8804.91 8574.64 191.12 o 4 7 0 2851.29 2727.68 120.82 o 5 7 0 9102.29 9349.19 281.40 o 6 7 0 614.78 685.71 63.44 o 7 7 0 1878.24 1977.20 102.78 o 8 7 0 745.60 696.14 82.36 o 9 7 0 627.70 639.59 95.96 o 10 7 0 1158.65 1213.27 194.06 o 11 7 0 1003.36 994.86 274.86 o 0 8 0 23189.04 23131.71 713.29 o 1 8 0 1247.35 1165.79 41.67 o 2 8 0 10032.32 9651.66 223.56 o 3 8 0 393.44 392.26 27.56 o 4 8 0 7894.87 8005.19 228.84 o 5 8 0 1162.30 1205.05 56.32 o 6 8 0 5222.22 5375.26 194.44 o 7 8 0 509.86 474.12 78.88 o 8 8 0 465.77 528.27 80.14 o 9 8 0 886.86 784.11 116.79 o 10 8 0 1457.11 1234.83 242.10 o 11 8 0 443.45 494.22 248.29 o 1 9 0 11637.33 11626.03 280.87 o 2 9 0 852.86 887.86 34.23 o 3 9 0 9928.19 10136.48 262.24 o 4 9 0 354.30 365.49 29.53 o 5 9 0 6760.67 6871.48 229.15 o 6 9 0 1058.41 1131.52 65.56 o 7 9 0 1674.31 1487.91 113.07 o 8 9 0 627.70 584.01 137.55 o 9 9 0 904.86 788.80 191.22 o 10 9 0 734.18 684.87 202.57 o 11 9 0 451.04 473.74 187.96 o 0 10 0 6910.39 6940.04 299.75 o 1 10 0 1358.28 1432.34 56.24 o 2 10 0 7585.73 7989.92 208.97 o 3 10 0 353.70 344.24 26.83 o 4 10 0 4941.61 4992.28 163.27 o 5 10 0 1387.04 1263.21 62.63 o 6 10 0 1827.61 1889.06 90.64 o 7 10 0 689.26 632.56 67.63 o 8 10 0 1998.51 1822.88 134.35 o 9 10 0 935.31 848.47 218.88 o 10 10 0 540.57 629.36 206.16 o 1 11 0 3448.99 3436.77 111.77 o 2 11 0 1065.44 1072.42 44.27 o 3 11 0 5357.81 5432.39 157.87 o 4 11 0 576.96 600.33 35.14 o 5 11 0 3299.34 3560.29 150.95 o 6 11 0 694.99 679.14 71.49 o 7 11 0 3915.62 3982.30 203.81 o 8 11 0 1402.77 1366.61 221.43 o 9 11 0 1708.36 1635.09 222.80 o 10 11 0 875.84 499.75 298.84 o 0 12 0 2425.72 2529.01 117.22 o 1 12 0 530.39 474.27 31.91 o 2 12 0 3357.42 3477.91 267.39 o 3 12 0 64.30 32.09 47.04 o 4 12 0 3447.14 3536.28 234.60 o 5 12 0 422.25 411.53 30.26 o 6 12 0 2258.28 2330.21 139.01 o 7 12 0 1187.19 1170.94 105.32 o 8 12 0 2916.23 2840.19 359.27 o 9 12 0 852.00 679.90 278.98 o 1 13 0 2274.99 2240.71 88.94 o 2 13 0 138.08 126.94 65.37 o 3 13 0 3484.84 3727.51 267.09 o 4 13 0 888.61 880.53 163.60 o 6 13 0 612.29 575.17 162.52 o 7 13 0 2469.39 2296.61 170.54 o 0 14 0 2974.25 3132.89 204.32 o 1 14 0 26.83 24.29 46.86 o 2 14 0 3359.89 3488.50 188.27 o 4 14 0 1364.77 1305.14 152.63 o 5 14 0 426.98 398.75 118.07 o 6 14 0 1997.58 2008.69 249.38 o 1 15 0 3723.02 3998.45 261.22 o 2 15 0 132.18 67.33 102.42 o 3 15 0 2604.77 2568.21 250.32 o 1 16 0 35.66 72.44 73.95 o -4 -18 1 129.28 122.49 76.39 o -3 -18 1 1244.77 1228.02 131.20 o -2 -18 1 14.98 12.71 80.12 o -1 -18 1 1392.57 1246.92 109.87 o 0 -18 1 14.58 -8.00 75.29 o 1 -18 1 1074.39 1077.26 107.32 o 2 -18 1 130.25 23.57 68.35 o 3 -18 1 1788.34 1736.71 151.75 o -5 -17 1 209.91 283.65 97.03 o -4 -17 1 1728.16 1590.87 141.48 o -3 -17 1 93.91 99.00 82.06 o -2 -17 1 3099.71 3288.92 236.28 o -1 -17 1 2.49 121.08 69.21 o 0 -17 1 1464.47 1437.58 115.34 o 1 -17 1 44.35 132.04 62.83 o 2 -17 1 1762.74 1975.41 150.48 o 3 -17 1 219.90 165.42 63.95 o 4 -17 1 724.42 583.81 119.84 o 5 -17 1 87.99 116.82 124.52 o -7 -16 1 956.63 910.61 133.15 o -6 -16 1 208.02 133.61 83.34 o -5 -16 1 1296.12 1448.57 181.67 o -4 -16 1 287.93 343.34 83.97 o -3 -16 1 3585.94 3599.89 245.85 o -2 -16 1 24.52 13.20 54.42 o -1 -16 1 3447.23 3691.01 202.83 o 0 -16 1 23.04 -5.53 39.99 o 1 -16 1 1790.61 1775.42 97.97 o 2 -16 1 19.22 43.98 39.39 o 3 -16 1 1585.82 1448.22 125.83 o 4 -16 1 129.16 238.27 161.57 o 5 -16 1 510.27 406.82 70.00 o 6 -16 1 73.31 31.56 119.94 o -7 -15 1 242.80 240.16 98.59 o -6 -15 1 1203.82 1119.83 131.80 o -5 -15 1 157.84 66.70 75.66 o -4 -15 1 2270.61 2453.37 147.08 o -3 -15 1 119.33 143.07 45.25 o -2 -15 1 4425.28 4313.72 189.65 o -1 -15 1 422.48 424.56 41.83 o 0 -15 1 3135.41 3364.50 118.16 o 1 -15 1 110.23 91.91 32.53 o 2 -15 1 2190.28 2158.51 99.29 o 3 -15 1 199.62 163.93 39.12 o 4 -15 1 1570.20 1554.62 86.06 o 5 -15 1 159.27 -33.67 148.57 o 6 -15 1 474.63 477.69 100.06 o 7 -15 1 198.49 227.42 103.61 o -8 -14 1 313.29 373.59 184.55 o -7 -14 1 1703.37 1941.14 155.27 o -6 -14 1 218.96 282.75 92.72 o -5 -14 1 1433.61 1312.63 107.78 o -4 -14 1 312.64 293.50 41.75 o -3 -14 1 2758.01 2821.68 116.89 o -2 -14 1 61.54 103.66 33.91 o -1 -14 1 2971.06 3087.81 118.57 o 0 -14 1 107.60 53.56 28.19 o 1 -14 1 3616.49 3541.05 127.74 o 2 -14 1 224.63 156.74 32.28 o 3 -14 1 2459.90 2542.32 95.73 o 4 -14 1 490.27 451.00 48.06 o 5 -14 1 1943.78 1894.41 199.68 o 6 -14 1 461.10 463.17 169.85 o 7 -14 1 1006.19 1170.82 171.43 o 8 -14 1 699.34 527.39 215.29 o -9 -13 1 665.26 661.39 114.31 o -8 -13 1 1459.26 1318.72 185.78 o -7 -13 1 602.79 544.47 103.79 o -6 -13 1 1497.27 1402.26 97.40 o -5 -13 1 165.98 187.37 46.54 o -4 -13 1 1996.10 2012.78 88.96 o -3 -13 1 244.67 231.82 34.46 o -2 -13 1 4016.56 4185.36 125.70 o -1 -13 1 225.43 261.53 29.83 o 0 -13 1 1742.51 1693.18 62.95 o 1 -13 1 8.51 27.37 24.77 o 2 -13 1 3391.73 3350.46 123.52 o 3 -13 1 603.01 506.13 39.35 o 4 -13 1 3505.78 3390.64 135.39 o 5 -13 1 486.70 583.22 82.58 o 6 -13 1 3186.45 3370.78 219.72 o 7 -13 1 712.58 822.77 126.37 o 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