# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sab030630h in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 246.97 _exptl_crystal_F_000 726.00 _reflns_d_resolution_high 0.7705 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.0425 _cell_length_b 11.6870 _cell_length_c 13.0791 _cell_angle_alpha 86.514 _cell_angle_beta 79.826 _cell_angle_gamma 78.751 _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 2 0 0 27643.45 28873.87 457.42 o 3 0 0 973.15 552.95 18.19 o 4 0 0 6993.28 7018.94 99.60 o 5 0 0 13006.30 13947.54 169.14 o 6 0 0 181.03 165.32 15.76 o 7 0 0 6642.54 6617.56 96.63 o 8 0 0 23.83 31.19 16.84 o 9 0 0 416.00 513.56 47.50 o 10 0 0 399.43 405.58 92.87 o -9 1 0 38.33 30.01 36.37 o -8 1 0 4058.83 4163.62 64.91 o -7 1 0 1678.37 1800.09 38.76 o -6 1 0 6615.90 6925.06 90.40 o -5 1 0 10064.92 10633.27 140.53 o -4 1 0 306.81 231.58 12.96 o -3 1 0 22107.48 22255.67 276.16 o -2 1 0 14.45 49.68 6.64 o 2 1 0 35011.38 40960.96 562.46 o 3 1 0 1316.48 1087.81 19.73 o 4 1 0 7770.41 6858.91 85.83 o 5 1 0 163.77 179.26 13.64 o 6 1 0 4759.07 4472.17 68.43 o 7 1 0 1724.62 1850.19 35.35 o 8 1 0 2059.68 2141.80 47.31 o 9 1 0 1002.77 1097.08 61.49 o 10 1 0 299.69 292.23 70.88 o -9 2 0 687.00 834.03 62.24 o -8 2 0 1632.96 1695.12 39.51 o -7 2 0 774.54 851.93 23.58 o -6 2 0 2808.20 2689.66 43.65 o -5 2 0 2.83 13.33 9.16 o -4 2 0 10492.71 10568.67 117.78 o -3 2 0 1694.08 1858.18 24.32 o -2 2 0 2142.96 1037.13 16.74 o -1 2 0 21152.09 23851.65 335.14 o 1 2 0 39758.74 43410.13 790.92 o 2 2 0 516.97 840.62 15.77 o 3 2 0 13678.37 12604.08 156.43 o 4 2 0 453.59 439.35 13.84 o 5 2 0 2275.58 1944.57 32.26 o 6 2 0 7888.63 8099.97 99.11 o 7 2 0 2160.25 2226.52 44.42 o 8 2 0 1467.10 1447.72 39.56 o 9 2 0 15.26 -2.42 34.41 o 10 2 0 809.32 809.37 89.37 o -9 3 0 1163.93 1140.95 103.23 o -8 3 0 89.71 75.82 20.65 o -7 3 0 4033.64 3973.14 67.30 o -6 3 0 259.28 255.36 14.78 o -5 3 0 2476.00 2243.36 29.04 o -4 3 0 5839.67 6316.35 77.60 o -2 3 0 16329.78 16310.31 220.02 o -1 3 0 22.63 88.48 8.39 o 0 3 0 39234.72 42346.76 581.96 o 1 3 0 1457.12 1948.14 25.11 o 3 3 0 122.75 53.21 8.70 o 4 3 0 4727.10 4421.15 51.33 o 5 3 0 5003.77 4454.25 55.52 o 6 3 0 440.80 482.59 17.90 o 7 3 0 4819.28 4912.28 74.57 o 8 3 0 67.68 39.20 21.07 o 9 3 0 1708.01 1715.71 62.50 o 10 3 0 17.47 -31.77 66.55 o -9 4 0 60.83 -42.70 109.13 o -8 4 0 3529.86 3355.25 93.83 o -7 4 0 955.64 922.11 30.46 o -6 4 0 974.14 1042.32 37.86 o -5 4 0 2618.70 2343.42 42.13 o -4 4 0 1850.93 1887.20 31.76 o -3 4 0 13292.06 13406.12 179.29 o -2 4 0 1666.93 2258.02 32.26 o -1 4 0 22948.20 24297.46 317.66 o 0 4 0 250.06 73.38 7.62 o 1 4 0 4982.24 4125.53 50.62 o 2 4 0 9523.54 9443.74 109.69 o 3 4 0 5662.42 6281.05 67.87 o 4 4 0 5125.71 4096.22 51.12 o 5 4 0 187.12 221.54 13.33 o 6 4 0 3478.93 3465.91 50.62 o 7 4 0 402.71 432.48 22.50 o 8 4 0 398.01 399.43 30.90 o 9 4 0 1721.02 1630.26 61.05 o 10 4 0 195.05 258.86 57.04 o -8 5 0 797.67 853.71 101.73 o -7 5 0 1267.98 1259.81 33.51 o -6 5 0 3995.69 3880.92 55.94 o -5 5 0 959.19 1075.79 22.89 o -4 5 0 6377.32 6144.31 79.85 o -3 5 0 140.22 216.87 13.18 o -2 5 0 1697.41 1198.86 19.56 o -1 5 0 18560.42 19889.74 242.35 o 0 5 0 7903.56 9160.47 113.58 o 1 5 0 11531.26 10663.08 125.38 o 2 5 0 10.95 41.24 10.05 o 3 5 0 4903.91 3526.60 44.02 o 4 5 0 1447.64 1588.08 26.94 o 5 5 0 3792.28 3704.75 51.24 o 6 5 0 4205.25 4046.40 67.28 o 7 5 0 1733.26 1881.56 41.73 o 8 5 0 1335.08 1354.52 41.27 o 9 5 0 112.27 127.27 46.26 o 10 5 0 1249.84 1264.50 98.59 o -8 6 0 16.00 60.77 78.67 o -7 6 0 1615.59 1767.36 90.56 o -6 6 0 92.88 30.25 18.07 o -5 6 0 5414.96 5583.94 105.72 o -4 6 0 2474.29 2484.15 36.65 o -3 6 0 2975.69 2979.34 40.12 o -2 6 0 7661.44 7061.45 97.85 o -1 6 0 2516.10 2980.27 42.98 o 0 6 0 11907.42 11646.75 149.12 o 1 6 0 1352.63 1405.05 23.13 o 2 6 0 12150.85 12385.83 142.69 o 3 6 0 2566.71 2386.34 35.33 o 4 6 0 8173.69 8734.23 94.38 o 5 6 0 6486.20 6266.95 90.90 o 6 6 0 1356.03 1530.13 35.68 o 7 6 0 3029.07 3263.80 76.27 o 8 6 0 6.59 -21.26 32.39 o 9 6 0 1314.19 1205.31 68.72 o 10 6 0 119.41 176.48 52.02 o -8 7 0 1783.47 1664.70 204.50 o -7 7 0 721.66 656.77 79.77 o -6 7 0 302.82 315.00 52.22 o -5 7 0 2148.64 2097.98 65.57 o -4 7 0 3498.82 3855.94 123.88 o -3 7 0 12217.89 12595.26 165.90 o -2 7 0 8.08 29.86 12.59 o -1 7 0 6515.00 6066.05 84.00 o 0 7 0 1290.84 1292.97 27.42 o 1 7 0 3130.47 2883.08 43.31 o 2 7 0 6613.45 6596.02 83.65 o 3 7 0 6025.88 6718.23 79.27 o 4 7 0 3874.66 3400.65 60.45 o 5 7 0 7.00 2.59 13.29 o 6 7 0 3360.75 3420.60 55.05 o 7 7 0 21.14 18.82 25.21 o 8 7 0 1089.51 1128.91 49.32 o 9 7 0 854.61 794.17 60.24 o -7 8 0 240.49 131.92 148.66 o -6 8 0 1578.99 1782.05 73.64 o -5 8 0 43.84 36.08 27.33 o -4 8 0 4010.04 3943.73 114.83 o -3 8 0 161.83 179.24 12.04 o -2 8 0 3536.59 3700.22 59.25 o -1 8 0 3849.49 4030.97 58.68 o 0 8 0 259.31 189.82 17.69 o 1 8 0 4025.73 3610.04 51.87 o 2 8 0 191.54 189.62 16.40 o 3 8 0 5630.07 5468.88 72.62 o 4 8 0 819.35 845.07 25.69 o 5 8 0 2458.90 2521.48 49.55 o 6 8 0 1420.31 1388.48 35.85 o 7 8 0 933.29 973.24 33.95 o 8 8 0 2551.27 2443.00 75.07 o 9 8 0 171.70 35.89 40.98 o -6 9 0 189.49 375.30 143.03 o -5 9 0 1266.40 1339.14 53.09 o -4 9 0 916.56 969.71 57.94 o -3 9 0 604.48 597.99 25.14 o -2 9 0 6793.52 7088.14 106.73 o -1 9 0 91.01 89.90 12.40 o 0 9 0 4384.51 4541.29 62.23 o 1 9 0 4434.69 4968.75 67.52 o 2 9 0 6682.63 6990.39 96.26 o 3 9 0 5822.60 6194.20 82.75 o 4 9 0 4622.46 4756.63 64.78 o 5 9 0 5168.55 5316.00 80.55 o 6 9 0 504.04 522.12 37.02 o 7 9 0 607.76 819.13 49.16 o 8 9 0 43.91 23.66 36.88 o 9 9 0 1401.69 1354.23 99.72 o -6 10 0 443.04 674.06 155.58 o -5 10 0 2210.33 2187.16 107.78 o -4 10 0 1139.80 1101.87 57.18 o -3 10 0 5661.61 5611.91 89.15 o -2 10 0 226.18 240.78 16.07 o -1 10 0 3405.53 3344.89 51.70 o 0 10 0 2259.60 2291.37 42.14 o 1 10 0 638.75 569.53 32.14 o 2 10 0 3008.07 3149.59 66.91 o 3 10 0 1188.51 1192.64 37.82 o 4 10 0 5144.53 5007.17 87.36 o 5 10 0 210.78 174.97 27.61 o 6 10 0 1201.70 1231.64 44.10 o 7 10 0 104.21 91.60 49.44 o 8 10 0 817.09 872.64 90.93 o -5 11 0 42.98 -11.23 173.46 o -4 11 0 981.09 1100.51 68.75 o -3 11 0 265.86 257.20 24.38 o -2 11 0 1016.80 1055.02 34.12 o -1 11 0 1488.95 1635.57 38.22 o 0 11 0 61.17 39.57 18.54 o 1 11 0 1901.53 1815.50 40.39 o 2 11 0 10.50 17.30 18.99 o 3 11 0 1713.58 1709.06 40.57 o 4 11 0 664.31 670.52 37.46 o 5 11 0 2291.57 2291.81 60.19 o 6 11 0 592.57 659.60 53.04 o 7 11 0 318.29 363.84 57.38 o 8 11 0 979.37 918.98 83.95 o -4 12 0 433.73 504.75 131.77 o -3 12 0 311.13 447.50 98.03 o -2 12 0 887.93 1004.69 44.11 o -1 12 0 18.50 23.04 20.85 o 0 12 0 942.44 984.80 33.09 o 1 12 0 659.66 655.02 40.26 o 2 12 0 2458.35 2430.28 52.79 o 3 12 0 383.11 372.10 40.38 o 4 12 0 1056.53 1119.29 52.99 o 5 12 0 828.70 822.50 64.10 o 6 12 0 387.16 261.62 41.81 o 7 12 0 762.99 723.66 63.44 o -3 13 0 1276.52 1350.29 101.78 o -2 13 0 10.42 -31.17 35.60 o -1 13 0 470.63 555.93 45.35 o 0 13 0 302.70 286.70 37.13 o 1 13 0 1315.68 1327.06 52.38 o 2 13 0 359.82 426.17 41.39 o 3 13 0 1695.10 1503.26 63.23 o 4 13 0 2032.32 2056.92 95.44 o 5 13 0 189.40 190.67 47.78 o 6 13 0 514.31 579.14 59.55 o -2 14 0 1355.66 1035.95 118.45 o -1 14 0 318.28 349.63 66.80 o 0 14 0 699.73 589.92 103.95 o 1 14 0 622.90 548.04 61.00 o 2 14 0 78.81 100.95 43.85 o 3 14 0 1579.46 1699.48 126.85 o 4 14 0 48.91 164.45 55.45 o 5 14 0 1338.82 1241.39 88.66 o 1 15 0 165.83 116.33 100.12 o 2 15 0 1105.68 868.07 121.04 o 3 15 0 200.67 233.87 116.55 o -2 -15 1 343.44 341.90 111.61 o -1 -15 1 869.82 771.07 117.54 o -5 -14 1 648.67 493.41 93.17 o -4 -14 1 1736.92 1723.64 119.21 o -3 -14 1 166.13 175.16 62.38 o -2 -14 1 991.80 994.06 62.74 o -1 -14 1 32.86 8.74 56.58 o 0 -14 1 1589.69 1422.71 97.65 o 1 -14 1 206.84 209.02 67.69 o 2 -14 1 574.51 508.33 79.75 o -6 -13 1 379.51 351.83 79.04 o -5 -13 1 1260.22 1361.53 80.16 o -4 -13 1 97.87 106.94 47.26 o -3 -13 1 1669.47 1747.68 65.44 o -2 -13 1 338.32 344.95 37.62 o -1 -13 1 655.18 772.23 43.56 o 0 -13 1 580.26 642.96 55.54 o 1 -13 1 34.42 11.37 34.04 o 2 -13 1 844.09 904.46 117.26 o 3 -13 1 13.10 -253.95 253.95 o -7 -12 1 25.42 0.96 56.60 o -6 -12 1 695.02 860.56 77.26 o -5 -12 1 500.40 444.38 72.26 o -4 -12 1 770.68 855.89 50.96 o -3 -12 1 1606.39 1642.14 54.94 o -2 -12 1 272.24 314.12 24.06 o -1 -12 1 3281.08 3289.25 69.34 o 0 -12 1 2.93 -3.20 35.08 o 1 -12 1 1914.90 2039.31 49.58 o 2 -12 1 422.73 418.01 46.31 o 3 -12 1 1496.95 1342.15 70.75 o 4 -12 1 987.15 1151.38 112.44 o -8 -11 1 62.14 57.73 68.01 o -7 -11 1 1302.34 1219.61 71.97 o -6 -11 1 822.21 924.32 64.98 o -5 -11 1 2101.69 1993.45 63.47 o -4 -11 1 2887.92 2842.85 64.53 o -3 -11 1 151.45 198.41 32.08 o -2 -11 1 1661.69 1692.13 43.02 o -1 -11 1 29.45 17.84 19.89 o 0 -11 1 5723.50 5777.20 93.85 o 1 -11 1 2561.18 2495.92 53.16 o 2 -11 1 761.93 856.16 34.27 o 3 -11 1 1943.31 1930.88 45.73 o 4 -11 1 263.74 299.77 63.81 o 5 -11 1 1953.24 1818.66 141.37 o -8 -10 1 1050.16 1084.56 85.05 o -7 -10 1 852.20 1018.59 47.58 o -6 -10 1 699.89 687.58 45.46 o -5 -10 1 4843.14 4840.25 81.04 o -4 -10 1 85.61 134.88 26.01 o -3 -10 1 3222.35 3165.97 58.83 o -2 -10 1 667.52 711.63 38.57 o -1 -10 1 2497.32 2614.75 48.08 o 0 -10 1 1944.13 1948.46 36.12 o 1 -10 1 68.85 35.01 16.14 o 2 -10 1 4538.49 4416.04 69.07 o 3 -10 1 157.63 163.55 16.82 o 4 -10 1 1746.34 1792.99 36.11 o 5 -10 1 797.46 578.90 87.43 o 6 -10 1 850.62 720.02 161.29 o -9 -9 1 215.41 71.28 77.20 o -8 -9 1 1839.76 1831.83 76.40 o -7 -9 1 248.65 224.87 34.40 o -6 -9 1 883.41 878.89 34.21 o -5 -9 1 780.36 778.39 29.51 o -4 -9 1 2504.29 2446.44 44.76 o -3 -9 1 5332.41 5507.33 82.49 o -2 -9 1 2017.33 2112.77 42.26 o -1 -9 1 2156.37 2177.53 38.53 o 0 -9 1 58.53 51.81 15.41 o 1 -9 1 3281.09 3274.46 48.28 o 2 -9 1 4565.64 4824.85 67.89 o 3 -9 1 1328.24 1276.27 28.79 o 4 -9 1 2181.31 2169.47 38.03 o 5 -9 1 830.93 822.24 93.28 o 6 -9 1 2043.71 1957.71 118.21 o 7 -9 1 52.85 142.95 111.68 o -9 -8 1 1676.45 1536.96 91.23 o -8 -8 1 133.78 163.37 71.11 o -7 -8 1 1247.02 1352.16 51.45 o -6 -8 1 2579.09 2717.94 56.01 o -5 -8 1 2851.42 2891.95 49.46 o -4 -8 1 7990.40 8282.99 105.06 o -3 -8 1 264.45 355.57 20.61 o -2 -8 1 4893.19 4484.54 63.41 o -1 -8 1 290.17 228.10 13.66 o 0 -8 1 8632.47 8812.40 113.83 o 1 -8 1 6670.14 7179.60 94.01 o 2 -8 1 2162.80 2063.78 38.91 o 3 -8 1 1520.40 1432.36 31.07 o 4 -8 1 163.94 167.05 10.91 o 5 -8 1 787.81 878.69 51.67 o 6 -8 1 244.27 168.43 33.15 o 7 -8 1 817.19 909.45 128.73 o -9 -7 1 956.32 919.43 83.45 o -8 -7 1 2171.73 2127.72 87.25 o -7 -7 1 2481.66 2661.85 54.72 o -6 -7 1 274.68 272.24 24.14 o -5 -7 1 4702.29 4512.43 64.34 o -4 -7 1 454.43 541.22 20.02 o -3 -7 1 6354.95 6007.77 70.65 o -2 -7 1 2104.91 2194.26 41.19 o -1 -7 1 5672.35 5212.76 63.51 o 0 -7 1 136.82 127.51 13.27 o 1 -7 1 139.27 60.38 11.21 o 2 -7 1 3296.06 2916.80 45.67 o 3 -7 1 714.29 740.94 17.53 o 4 -7 1 3534.01 3553.22 56.31 o 5 -7 1 47.01 38.09 19.90 o 6 -7 1 1561.49 1603.79 47.39 o 7 -7 1 107.80 166.23 52.90 o 8 -7 1 249.77 153.38 155.58 o -9 -6 1 520.63 457.63 64.28 o -8 -6 1 1088.41 1215.94 45.92 o -7 -6 1 6.07 -3.91 30.54 o -6 -6 1 4354.55 4400.78 73.33 o -5 -6 1 905.95 898.91 23.88 o -4 -6 1 7311.06 7673.11 88.38 o -3 -6 1 6090.71 6393.37 76.77 o -2 -6 1 4268.93 4347.79 51.62 o -1 -6 1 6879.73 6608.53 79.91 o 0 -6 1 70.11 85.18 8.93 o 1 -6 1 11176.56 11220.28 128.96 o 2 -6 1 2500.77 2590.14 38.01 o 3 -6 1 3780.11 3431.11 48.08 o 4 -6 1 4063.07 4167.50 59.75 o 5 -6 1 4131.26 4226.24 62.70 o 6 -6 1 2433.90 2670.53 43.01 o 7 -6 1 486.22 391.13 23.55 o 8 -6 1 1184.87 1198.70 274.65 o -10 -5 1 134.30 238.07 91.22 o -9 -5 1 1552.42 1613.90 67.28 o -8 -5 1 48.63 62.52 21.86 o -7 -5 1 1338.74 1223.72 33.50 o -6 -5 1 4982.64 5485.73 77.66 o -5 -5 1 5409.65 5532.28 69.02 o -4 -5 1 9112.60 9103.68 103.41 o -3 -5 1 23.80 4.52 9.58 o -2 -5 1 14666.50 14578.78 162.75 o -1 -5 1 172.51 330.80 11.87 o 0 -5 1 26602.82 28938.07 348.70 o 1 -5 1 10067.33 11252.45 141.19 o 2 -5 1 9732.69 10196.54 122.18 o 3 -5 1 2199.61 1817.44 27.17 o 4 -5 1 2986.11 3151.16 69.25 o 5 -5 1 6346.02 6198.21 93.97 o 6 -5 1 388.79 349.79 15.25 o 7 -5 1 5316.26 5444.48 98.76 o 8 -5 1 383.94 373.42 47.74 o -10 -4 1 515.86 617.76 141.48 o -9 -4 1 704.12 707.06 46.68 o -8 -4 1 3263.97 3229.67 72.70 o -7 -4 1 2329.13 2483.51 48.48 o -6 -4 1 797.17 820.93 23.79 o -5 -4 1 5911.93 5538.78 78.50 o -4 -4 1 861.29 1236.08 24.37 o -3 -4 1 38331.27 43995.85 516.23 o -2 -4 1 182.34 446.05 12.59 o -1 -4 1 30518.24 34913.58 404.33 o 0 -4 1 2964.63 2099.06 31.96 o 1 -4 1 3933.81 3972.67 56.63 o 2 -4 1 13120.72 13098.87 149.20 o 3 -4 1 147.98 200.16 13.62 o 4 -4 1 8152.42 8011.53 106.36 o 5 -4 1 102.79 101.21 13.45 o 6 -4 1 3707.82 3670.46 52.14 o 7 -4 1 1208.75 1372.64 34.42 o 8 -4 1 449.85 526.86 46.02 o 9 -4 1 1459.95 1113.60 120.39 o -10 -3 1 971.55 797.11 111.80 o -9 -3 1 1458.22 1353.62 66.00 o -8 -3 1 1795.71 1825.44 47.31 o -7 -3 1 55.72 118.30 12.29 o -6 -3 1 8095.88 8396.08 101.52 o -5 -3 1 1328.55 1562.50 28.82 o -4 -3 1 6673.08 6410.91 76.69 o -3 -3 1 7050.91 7689.53 90.93 o -1 -3 1 5790.02 4314.99 51.45 o 0 -3 1 3525.58 5759.72 74.85 o 1 -3 1 28189.28 29765.41 391.85 o 2 -3 1 1419.93 1510.41 22.64 o 3 -3 1 3915.83 2848.49 34.42 o 4 -3 1 2977.45 2877.96 35.81 o 5 -3 1 3511.90 3480.04 47.02 o 6 -3 1 2155.12 2092.39 34.45 o 7 -3 1 431.80 453.70 26.17 o 8 -3 1 4277.36 4227.39 87.00 o 9 -3 1 1.28 7.74 43.44 o -10 -2 1 51.00 70.66 68.90 o -9 -2 1 1273.35 1298.73 55.30 o -8 -2 1 919.18 857.79 33.91 o -7 -2 1 3530.93 3520.74 56.59 o -6 -2 1 3326.46 3473.53 44.33 o -5 -2 1 2688.86 2515.32 35.28 o -4 -2 1 8906.64 8818.78 99.90 o -3 -2 1 130.25 53.13 7.95 o -2 -2 1 41798.48 45723.28 570.36 o 2 -2 1 3263.69 2249.06 27.85 o 3 -2 1 12459.11 11751.92 150.74 o 4 -2 1 2793.84 2977.52 35.55 o 5 -2 1 8377.77 7823.91 94.66 o 6 -2 1 12.97 48.07 19.00 o 7 -2 1 3540.60 3660.33 49.94 o 8 -2 1 469.78 531.30 26.72 o 9 -2 1 1011.41 1043.92 58.21 o -10 -1 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