# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2239002 _shelx_title ' 070827-2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 308.74 _exptl_crystal_F_000 687.00 _reflns_d_resolution_high 0.7702 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.5953 _cell_length_b 11.8232 _cell_length_c 14.7017 _cell_angle_alpha 79.614 _cell_angle_beta 84.824 _cell_angle_gamma 73.090 _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 12879.48 15613.56 408.38 o 3 0 0 176.79 180.40 5.56 o 4 0 0 7254.10 7001.21 130.75 o 5 0 0 190.13 183.17 7.61 o 6 0 0 5.44 7.92 3.21 o 7 0 0 3213.53 3192.16 73.23 o 8 0 0 306.67 329.56 16.22 o 9 0 0 3456.34 3208.05 143.32 o -9 1 0 2160.11 1974.10 110.19 o -8 1 0 1378.68 1320.53 39.53 o -7 1 0 6036.77 6069.63 208.56 o -6 1 0 3082.00 2996.42 53.04 o -5 1 0 6891.79 6736.45 127.37 o -4 1 0 1195.47 1226.06 20.91 o -3 1 0 316.68 308.07 7.09 o -2 1 0 37.17 75.20 2.11 o -1 1 0 10096.08 13143.59 544.34 o 2 1 0 37633.07 50642.18 1734.11 o 3 1 0 5197.00 5231.60 83.96 o 4 1 0 19087.65 21161.53 546.63 o 5 1 0 1149.61 1075.75 40.41 o 6 1 0 4022.97 4005.52 85.73 o 7 1 0 32.99 39.37 6.63 o 8 1 0 45.43 46.78 8.07 o 9 1 0 750.35 726.92 32.52 o -8 2 0 107.62 108.83 17.10 o -7 2 0 6619.06 6241.32 135.64 o -6 2 0 2145.24 2155.17 44.02 o -5 2 0 17089.33 17700.11 539.12 o -4 2 0 2560.68 2535.94 60.53 o -3 2 0 13437.12 13912.03 717.81 o -2 2 0 263.10 293.62 4.70 o -1 2 0 14550.70 19352.20 556.80 o 0 2 0 5181.17 5163.13 68.54 o 1 2 0 1.10 43.91 2.18 o 2 2 0 11785.27 12942.93 315.98 o 3 2 0 2813.66 2871.22 49.89 o 4 2 0 40211.71 50534.34 1838.72 o 5 2 0 1789.05 1866.11 35.22 o 6 2 0 16592.87 16624.32 436.87 o 7 2 0 1251.26 1208.28 29.60 o 8 2 0 3241.25 3269.72 81.88 o 9 2 0 65.86 60.71 12.52 o -8 3 0 349.52 303.84 22.61 o -7 3 0 654.34 652.72 34.00 o -6 3 0 148.74 152.75 7.95 o -5 3 0 6439.88 6275.32 122.93 o -4 3 0 4730.66 4630.44 72.72 o -3 3 0 13019.67 12879.94 340.35 o -2 3 0 11593.32 12472.78 601.73 o -1 3 0 17657.98 20595.04 657.40 o 0 3 0 154.74 141.68 5.40 o 1 3 0 6476.31 6429.51 131.92 o 2 3 0 8100.21 8505.74 187.93 o 3 3 0 70.93 69.44 8.68 o 4 3 0 5944.23 5671.38 98.89 o 5 3 0 3682.57 3672.27 68.63 o 6 3 0 10700.27 11053.21 283.11 o 7 3 0 2449.44 2403.97 58.60 o 8 3 0 4361.52 4302.21 107.19 o 9 3 0 1815.32 1783.79 56.43 o -8 4 0 2674.82 2900.30 211.08 o -7 4 0 235.99 217.96 25.64 o -6 4 0 1199.91 1126.51 36.25 o -5 4 0 2317.48 2352.98 41.38 o -4 4 0 178.44 179.43 5.92 o -3 4 0 15825.07 15930.20 346.51 o -2 4 0 65.75 58.62 3.65 o -1 4 0 46165.39 58827.08 2229.36 o 0 4 0 2220.47 2282.28 128.35 o 1 4 0 23368.55 28019.06 956.38 o 2 4 0 8037.36 8211.48 182.04 o 3 4 0 21462.21 22884.67 734.97 o 4 4 0 215.80 209.95 9.18 o 5 4 0 2291.68 2209.78 42.27 o 6 4 0 5030.55 4923.30 99.38 o 7 4 0 144.58 134.85 10.53 o 8 4 0 4977.42 4863.44 115.50 o 9 4 0 1198.52 1185.65 51.47 o -7 5 0 1548.81 1387.15 204.11 o -6 5 0 3036.65 2935.49 114.49 o -5 5 0 964.67 1058.21 31.18 o -4 5 0 1665.50 1736.56 63.55 o -3 5 0 153.86 170.11 16.99 o -2 5 0 382.85 325.96 12.69 o -1 5 0 5568.18 5703.16 83.62 o 0 5 0 2819.85 2899.47 52.75 o 1 5 0 24003.31 29349.45 1364.89 o 2 5 0 8468.41 8201.11 188.64 o 3 5 0 8213.28 7654.94 183.75 o 4 5 0 4853.05 4795.71 105.95 o 5 5 0 11343.56 11023.29 401.48 o 6 5 0 421.11 381.27 15.51 o 7 5 0 121.85 134.04 8.83 o 8 5 0 191.07 199.08 13.18 o 9 5 0 18.39 14.46 10.34 o -7 6 0 709.89 705.62 87.84 o -6 6 0 4599.39 4013.91 444.40 o -5 6 0 1746.54 1706.27 56.85 o -4 6 0 8273.90 8109.01 181.16 o -3 6 0 493.29 521.55 13.99 o -2 6 0 14782.51 14721.18 585.58 o -1 6 0 1084.83 1139.83 17.51 o 0 6 0 2444.30 2345.50 161.88 o 1 6 0 12915.87 13431.13 510.13 o 2 6 0 182.95 224.14 8.31 o 3 6 0 17561.37 16001.27 475.41 o 4 6 0 1710.84 1652.43 41.69 o 5 6 0 12742.51 11773.25 267.69 o 6 6 0 2069.12 2014.85 45.25 o 7 6 0 7630.94 7268.06 176.25 o 8 6 0 1362.71 1252.27 72.79 o 9 6 0 1946.18 1852.85 79.66 o -7 7 0 12.51 28.82 18.52 o -6 7 0 999.59 1057.79 97.85 o -5 7 0 1309.59 1201.76 83.28 o -4 7 0 3517.63 3428.20 74.16 o -3 7 0 3260.19 3302.18 68.09 o -2 7 0 12291.96 12148.76 245.38 o -1 7 0 3089.96 3143.71 48.33 o 0 7 0 3386.58 3120.99 87.60 o 1 7 0 646.11 636.01 15.93 o 2 7 0 1501.94 1487.26 36.89 o 3 7 0 825.83 881.63 26.10 o 4 7 0 66.09 85.18 9.19 o 5 7 0 7834.03 8383.90 659.04 o 6 7 0 2519.37 2375.16 67.68 o 7 7 0 4941.75 4599.61 187.75 o 8 7 0 4392.39 4209.71 296.98 o 9 7 0 2307.60 2130.13 126.13 o -6 8 0 106.99 132.76 25.77 o -5 8 0 328.32 328.85 26.95 o -4 8 0 1848.15 1754.75 35.10 o -3 8 0 333.59 337.23 11.16 o -2 8 0 7601.84 7487.35 134.90 o -1 8 0 1869.28 1825.60 37.36 o 0 8 0 14597.63 14828.62 739.93 o 1 8 0 1007.35 999.30 41.40 o 2 8 0 19709.91 19506.38 503.31 o 3 8 0 375.17 386.57 29.20 o 4 8 0 4224.47 4108.89 102.31 o 5 8 0 3760.78 3681.92 103.37 o 6 8 0 241.64 273.00 20.31 o 7 8 0 2464.40 2200.76 120.30 o 8 8 0 513.67 516.04 25.72 o 9 8 0 5189.46 4678.03 389.03 o -5 9 0 1841.05 1891.51 134.42 o -4 9 0 85.48 65.45 6.78 o -3 9 0 1170.94 1117.31 33.22 o -2 9 0 953.67 934.40 25.09 o -1 9 0 800.00 834.84 22.71 o 0 9 0 1641.39 1732.14 35.23 o 1 9 0 3899.20 4039.47 149.84 o 2 9 0 8100.13 8784.32 290.64 o 3 9 0 3794.93 3762.05 66.77 o 4 9 0 8435.89 8151.36 229.87 o 5 9 0 992.41 965.12 47.38 o 6 9 0 1493.82 1421.68 89.21 o 7 9 0 15.73 39.33 7.42 o 8 9 0 0.41 -1.16 9.13 o 9 9 0 794.81 755.13 35.35 o -5 10 0 2740.75 2717.01 179.13 o -4 10 0 328.50 354.71 18.55 o -3 10 0 5697.54 5840.16 129.81 o -2 10 0 40.15 37.21 6.27 o -1 10 0 2305.24 2421.22 103.88 o 0 10 0 679.83 747.23 23.09 o 1 10 0 183.60 203.32 19.42 o 2 10 0 3935.43 4092.78 157.97 o 3 10 0 2575.51 2708.11 64.37 o 4 10 0 11040.58 10963.48 377.58 o 5 10 0 837.57 771.68 38.33 o 6 10 0 6805.99 6282.17 215.76 o 7 10 0 647.65 634.69 33.63 o 8 10 0 2947.94 2880.67 102.97 o -4 11 0 737.68 16.98 13.84 o -3 11 0 3653.68 3746.08 86.82 o -2 11 0 1981.74 1939.36 46.64 o -1 11 0 4230.57 4042.78 91.94 o 0 11 0 777.36 841.45 43.24 o 1 11 0 3430.08 3599.23 110.51 o 2 11 0 369.92 442.50 62.93 o 3 11 0 3.36 7.03 5.12 o 4 11 0 887.64 934.09 20.14 o 5 11 0 938.55 964.94 40.62 o 6 11 0 2063.30 1965.89 50.56 o 7 11 0 3342.61 3350.58 118.95 o 8 11 0 2507.08 2657.76 104.04 o -3 12 0 2628.90 2544.97 65.15 o -2 12 0 666.48 708.34 29.14 o -1 12 0 4891.11 5084.50 123.10 o 0 12 0 950.57 991.48 29.30 o 1 12 0 5697.02 5880.24 190.21 o 2 12 0 271.30 319.15 16.01 o 3 12 0 5541.51 6379.57 394.58 o 4 12 0 100.75 120.26 10.40 o 5 12 0 1035.08 1056.90 22.85 o 6 12 0 1214.28 1228.78 82.80 o 7 12 0 54.02 58.36 24.56 o -2 13 0 89.58 82.88 11.09 o -1 13 0 624.11 687.96 29.49 o 0 13 0 596.72 682.11 24.53 o 1 13 0 3440.09 3762.39 162.32 o 2 13 0 1624.50 1791.34 51.35 o 3 13 0 4129.69 4517.25 113.38 o 4 13 0 1501.79 1730.69 121.14 o 5 13 0 2178.59 2385.15 163.33 o 6 13 0 678.80 643.47 81.10 o 7 13 0 137.04 164.34 31.21 o 0 14 0 154.98 127.01 12.95 o 1 14 0 1048.47 1076.30 58.16 o 2 14 0 205.08 260.46 42.37 o 3 14 0 4459.07 5057.25 284.21 o 4 14 0 375.82 334.80 35.30 o 5 14 0 4543.22 4681.18 228.20 o 6 14 0 846.95 934.09 106.11 o 2 15 0 124.98 103.25 32.39 o 3 15 0 97.12 80.24 32.98 o -5 -14 1 582.05 705.45 84.57 o -4 -14 1 30.38 30.73 15.36 o -3 -14 1 1055.33 1202.18 97.04 o -2 -14 1 1844.18 1883.90 124.24 o -1 -14 1 3561.64 4036.88 124.51 o 0 -14 1 1787.91 1961.68 56.04 o -6 -13 1 913.43 1012.82 60.36 o -5 -13 1 1083.46 1137.54 69.11 o -4 -13 1 35.63 57.37 26.57 o -3 -13 1 250.39 265.53 14.60 o -2 -13 1 162.52 184.17 15.48 o -1 -13 1 409.29 385.00 18.88 o 0 -13 1 2736.58 2780.78 76.64 o 1 -13 1 2213.99 2477.41 103.18 o 2 -13 1 2308.12 2576.44 207.04 o -7 -12 1 1636.70 1685.41 84.16 o -6 -12 1 4628.90 4656.72 160.20 o -5 -12 1 1109.54 1197.85 50.08 o -4 -12 1 7202.17 7591.10 285.40 o -3 -12 1 2614.62 3031.78 250.97 o -2 -12 1 1351.33 1602.11 132.73 o -1 -12 1 11.43 29.96 9.43 o 0 -12 1 0.38 6.12 6.00 o 1 -12 1 487.61 493.84 22.23 o 2 -12 1 696.87 655.91 27.95 o 3 -12 1 2236.27 2450.15 131.07 o -8 -11 1 287.18 266.37 42.74 o -7 -11 1 935.20 886.22 46.12 o -6 -11 1 338.14 349.93 36.67 o -5 -11 1 4187.92 4158.15 141.51 o -4 -11 1 4332.90 4366.25 90.40 o -3 -11 1 7049.99 7751.07 376.48 o -2 -11 1 3478.86 3785.20 246.69 o -1 -11 1 3193.05 3360.98 123.47 o 0 -11 1 1045.93 1056.35 35.63 o 1 -11 1 611.73 673.35 17.93 o 2 -11 1 99.38 104.26 11.78 o 3 -11 1 63.61 60.19 11.34 o 4 -11 1 876.00 889.97 65.79 o -8 -10 1 1171.95 1108.29 52.34 o -7 -10 1 1396.00 1229.27 92.27 o -6 -10 1 34.45 41.82 9.39 o -5 -10 1 30.68 44.59 15.84 o -4 -10 1 1528.42 1488.55 46.22 o -3 -10 1 3208.29 3342.24 92.07 o -2 -10 1 7679.04 8043.77 216.71 o -1 -10 1 3336.72 3493.44 155.25 o 0 -10 1 5496.89 5827.85 399.49 o 1 -10 1 3658.35 3599.58 78.67 o 2 -10 1 4874.78 4823.80 170.43 o 3 -10 1 1110.59 1078.47 27.63 o 4 -10 1 332.81 390.09 40.47 o 5 -10 1 22.99 10.07 13.70 o -9 -9 1 1406.59 1238.12 130.35 o -8 -9 1 4788.40 4454.07 284.60 o -7 -9 1 2136.57 1942.94 99.66 o -6 -9 1 3408.24 3022.57 226.60 o -5 -9 1 2104.06 2088.63 67.11 o -4 -9 1 895.33 837.93 28.11 o -3 -9 1 270.87 313.07 27.72 o -2 -9 1 117.22 116.87 7.33 o -1 -9 1 3276.50 3347.51 247.73 o 0 -9 1 5432.71 5606.46 324.13 o 1 -9 1 4914.11 4701.99 93.57 o 2 -9 1 4479.53 4556.23 94.83 o 3 -9 1 5393.41 5412.24 110.62 o 4 -9 1 1824.44 1864.93 65.07 o 5 -9 1 1082.55 1070.81 55.52 o -9 -8 1 1142.62 1042.02 102.07 o -8 -8 1 1237.08 1153.70 117.29 o -7 -8 1 4545.48 4253.93 189.98 o -6 -8 1 3224.28 3332.74 156.81 o -5 -8 1 8511.07 8090.89 225.24 o -4 -8 1 4324.65 4137.58 111.02 o -3 -8 1 6300.77 6128.28 161.71 o -2 -8 1 2142.68 2206.93 42.76 o -1 -8 1 1427.43 1546.59 68.51 o 0 -8 1 753.46 691.89 18.31 o 1 -8 1 118.47 149.97 7.42 o 2 -8 1 6384.75 6468.52 154.31 o 3 -8 1 2041.27 1972.50 33.44 o 4 -8 1 4759.17 4589.51 85.29 o 5 -8 1 2528.88 2350.53 199.72 o 6 -8 1 2612.88 2888.85 200.27 o -9 -7 1 698.36 653.34 64.65 o -8 -7 1 313.72 334.95 20.46 o -7 -7 1 324.09 314.77 19.52 o -6 -7 1 2802.05 2721.33 86.43 o -5 -7 1 1363.50 1396.85 49.41 o -4 -7 1 6489.39 6124.23 151.13 o -3 -7 1 8336.53 7948.26 200.48 o -2 -7 1 17899.24 17086.62 532.77 o -1 -7 1 4198.21 4241.27 75.64 o 0 -7 1 4577.17 4710.04 303.83 o 1 -7 1 724.72 772.78 15.22 o 2 -7 1 556.25 596.82 13.18 o 3 -7 1 1939.15 1945.14 46.24 o 4 -7 1 2211.71 2178.51 41.32 o 5 -7 1 823.88 825.23 52.84 o 6 -7 1 2172.26 2162.20 111.90 o 7 -7 1 1987.71 1987.07 164.39 o -9 -6 1 1306.29 1247.74 60.04 o -8 -6 1 1742.70 1642.94 58.15 o -7 -6 1 147.73 143.52 12.35 o -6 -6 1 1101.49 996.91 27.30 o -5 -6 1 226.28 215.06 14.42 o -4 -6 1 854.20 868.81 25.85 o -3 -6 1 7004.98 6868.83 168.79 o -2 -6 1 12328.32 12223.58 341.11 o -1 -6 1 14114.79 14005.77 313.57 o 0 -6 1 7528.38 7439.64 174.73 o 1 -6 1 12826.25 12988.48 555.29 o 2 -6 1 4598.24 4492.42 82.58 o 3 -6 1 1360.94 1313.58 22.15 o 4 -6 1 424.48 416.06 13.43 o 5 -6 1 549.01 493.57 22.20 o 6 -6 1 1135.91 978.06 193.82 o 7 -6 1 523.84 526.38 50.37 o -9 -5 1 2314.57 2286.01 131.44 o -8 -5 1 4043.47 4046.32 108.15 o -7 -5 1 4993.75 4881.59 122.52 o -6 -5 1 3191.37 3092.93 66.82 o -5 -5 1 3615.12 3544.51 88.00 o -4 -5 1 37.31 50.15 8.26 o -3 -5 1 243.84 271.24 13.40 o -2 -5 1 2656.86 2534.02 55.24 o -1 -5 1 3033.55 3114.58 60.04 o 0 -5 1 1356.71 1079.17 24.69 o 1 -5 1 6151.47 6120.40 93.49 o 2 -5 1 18870.88 20306.62 920.27 o 3 -5 1 5386.81 5509.39 130.19 o 4 -5 1 8365.31 8645.29 479.62 o 5 -5 1 560.46 504.09 28.79 o 6 -5 1 1339.87 1232.19 105.83 o 7 -5 1 0.79 0.90 16.24 o -9 -4 1 785.10 762.78 33.06 o -8 -4 1 3189.22 3141.31 77.17 o -7 -4 1 2235.03 2177.82 54.92 o -6 -4 1 8350.49 8051.48 182.23 o -5 -4 1 4208.54 3913.12 75.60 o -4 -4 1 16387.55 15299.49 458.10 o -3 -4 1 1217.39 1067.99 30.35 o -2 -4 1 1302.82 1049.90 20.83 o -1 -4 1 1606.01 1677.24 29.51 o 0 -4 1 6379.68 6615.95 118.93 o 1 -4 1 8612.23 8449.97 135.37 o 2 -4 1 7090.34 6904.18 122.31 o 3 -4 1 8621.66 8649.75 173.70 o 4 -4 1 3015.32 3095.60 94.20 o 5 -4 1 10897.52 10469.10 208.19 o 6 -4 1 3606.17 3385.03 139.80 o 7 -4 1 1369.53 1219.25 62.92 o 8 -4 1 463.41 424.96 47.08 o -9 -3 1 77.18 55.18 11.42 o -8 -3 1 56.40 78.72 14.86 o -7 -3 1 719.63 740.22 23.75 o -6 -3 1 607.84 571.64 14.70 o -5 -3 1 9570.06 9137.35 197.06 o -4 -3 1 7826.93 7659.79 181.60 o -3 -3 1 8922.62 8333.58 191.65 o -2 -3 1 4019.97 3988.59 71.06 o -1 -3 1 9055.32 9032.42 195.77 o 0 -3 1 8195.52 9542.44 238.77 o 1 -3 1 4017.90 3944.56 85.48 o 2 -3 1 1095.65 1163.54 15.98 o 3 -3 1 85.60 104.19 5.76 o 4 -3 1 2528.56 2548.81 37.97 o 5 -3 1 3814.71 3823.19 61.23 o 6 -3 1 4188.40 4060.22 89.67 o 7 -3 1 2506.55 2341.71 82.84 o 8 -3 1 2583.34 2523.29 134.02 o -9 -2 1 2785.30 2778.94 73.41 o -8 -2 1 578.19 618.09 25.88 o -7 -2 1 1425.00 1400.07 42.29 o -6 -2 1 15.75 12.61 4.75 o -5 -2 1 467.78 437.27 13.05 o -4 -2 1 188.73 140.85 10.99 o -3 -2 1 9355.31 9152.42 216.82 o -2 -2 1 22438.91 27333.33 890.16 o -1 -2 1 7799.45 8967.04 184.77 o 0 -2 1 32732.11 44217.52 1697.05 o 1 -2 1 3360.23 3518.22 115.52 o 2 -2 1 11658.52 15835.72 380.76 o 3 -2 1 2008.16 1955.65 37.55 o 4 -2 1 2825.05 2831.32 39.21 o 5 -2 1 754.18 734.62 14.14 o 6 -2 1 117.71 104.76 13.16 o 7 -2 1 1956.15 1827.50 59.37 o 8 -2 1 1688.34 1571.38 49.83 o -9 -1 1 2035.72 2058.85 56.35 o -8 -1 1 3217.63 3218.44 81.82 o -7 -1 1 2281.21 2301.09 53.88 o -6 -1 1 4326.43 4366.53 91.41 o -5 -1 1 4894.52 5159.11 237.88 o -4 -1 1 1176.26 1091.90 19.71 o -3 -1 1 242.35 207.00 5.15 o -2 -1 1 754.01 801.92 11.92 o -1 -1 1 19137.26 25054.29 749.40 o 1 -1 1 29410.22 40236.08 1203.94 o 2 -1 1 147.60 180.72 7.09 o 3 -1 1 13638.56 15204.22 866.81 o 4 -1 1 4458.57 4304.79 71.02 o 5 -1 1 3046.18 3010.59 65.65 o 6 -1 1 1481.08 1572.68 32.08 o 7 -1 1 23.00 17.57 7.75 o 8 -1 1 272.92 263.53 20.30 o 9 -1 1 400.48 470.32 47.35 o -9 0 1 1298.98 1258.66 54.71 o -8 0 1 669.56 685.22 21.78 o -7 0 1 4341.09 4418.88 98.69 o -6 0 1 5528.73 5604.31 123.02 o -5 0 1 8535.14 8669.74 186.57 o -4 0 1 5277.30 5178.58 88.75 o -3 0 1 9958.36 10329.52 384.92 o -2 0 1 279.21 294.14 4.88 o -1 0 1 4116.03 4873.48 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