# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' _041231a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 238.01 _exptl_crystal_F_000 766.00 _reflns_d_resolution_high 0.8300 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.8583 _cell_length_b 11.8029 _cell_length_c 15.3782 _cell_angle_alpha 97.688 _cell_angle_beta 104.337 _cell_angle_gamma 104.019 _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 21393.13 19519.72 272.34 o 3 0 0 83.05 59.82 8.04 o 4 0 0 17115.45 17101.78 261.97 o 5 0 0 10506.54 11305.26 130.42 o 6 0 0 3445.52 3470.57 54.34 o 7 0 0 1045.06 1153.05 30.24 o 8 0 0 1730.39 1676.19 42.79 o 9 0 0 3954.43 4057.81 80.92 o 10 0 0 453.96 360.52 27.42 o 11 0 0 1277.63 1282.81 54.40 o -12 1 0 1368.51 1273.89 98.01 o -11 1 0 1552.08 1406.37 57.09 o -10 1 0 1857.82 1814.78 49.54 o -9 1 0 3069.01 3116.04 64.99 o -8 1 0 1063.89 1018.90 24.82 o -7 1 0 5594.18 5726.11 81.59 o -6 1 0 246.19 222.89 9.56 o -5 1 0 13054.43 12999.09 153.22 o -4 1 0 8055.62 8651.35 120.06 o -3 1 0 7205.69 7051.72 92.78 o -2 1 0 207.21 202.39 5.45 o 1 1 0 14311.62 13793.52 96.32 o 2 1 0 4961.89 4960.30 58.84 o 3 1 0 13573.68 13094.63 151.46 o 4 1 0 16402.03 16045.78 239.06 o 5 1 0 2839.99 2830.73 48.13 o 6 1 0 3406.93 3339.73 60.11 o 7 1 0 1413.21 1445.73 31.25 o 8 1 0 5933.93 6186.59 132.71 o 9 1 0 12.64 22.10 6.43 o 10 1 0 1645.37 1677.66 61.00 o 11 1 0 24.61 24.52 9.64 o -12 2 0 2650.95 2546.18 77.38 o -11 2 0 437.25 420.44 26.09 o -10 2 0 1748.67 1793.05 57.57 o -9 2 0 81.54 100.74 10.16 o -8 2 0 6048.72 6293.47 120.83 o -7 2 0 1043.25 1132.67 22.77 o -6 2 0 4313.49 4223.83 62.14 o -5 2 0 2390.48 2412.94 30.15 o -4 2 0 9460.90 9005.95 103.43 o -3 2 0 22177.90 21832.69 195.06 o -2 2 0 3521.39 3347.56 55.22 o -1 2 0 224.50 179.37 5.98 o 0 2 0 10377.59 10476.72 81.84 o 1 2 0 2452.19 2456.72 38.42 o 2 2 0 4884.31 4753.70 58.67 o 3 2 0 8438.34 7921.23 92.45 o 4 2 0 1361.36 1248.96 25.27 o 5 2 0 9413.77 9483.23 100.92 o 6 2 0 348.63 339.81 20.44 o 7 2 0 5586.78 5580.78 89.76 o 8 2 0 1040.88 916.92 44.83 o 9 2 0 2007.65 2080.47 55.26 o 10 2 0 317.79 272.72 24.59 o 11 2 0 1311.48 1439.64 161.86 o -12 3 0 9.81 19.28 18.50 o -11 3 0 2213.46 2249.72 66.44 o -10 3 0 63.25 37.53 8.15 o -9 3 0 3847.91 4138.49 74.16 o -8 3 0 2331.56 2277.50 44.26 o -7 3 0 1529.98 1544.66 28.77 o -6 3 0 1315.08 1456.31 30.73 o -5 3 0 15233.26 16045.59 157.58 o -4 3 0 11124.03 11116.27 115.27 o -3 3 0 1222.23 1092.34 14.10 o -2 3 0 10179.19 9810.75 124.13 o -1 3 0 3138.18 3084.20 45.93 o 0 3 0 26164.42 24422.62 250.45 o 1 3 0 2804.62 2601.43 41.64 o 2 3 0 7363.66 7095.18 83.59 o 3 3 0 15.10 38.04 14.89 o 4 3 0 5641.73 5289.63 74.37 o 5 3 0 825.07 791.94 27.05 o 6 3 0 2381.80 2229.16 75.53 o 7 3 0 571.98 530.10 21.92 o 8 3 0 1202.19 1067.55 36.38 o 9 3 0 1892.29 1874.13 63.98 o 10 3 0 384.90 392.35 42.12 o 11 3 0 1132.50 1154.10 98.38 o -12 4 0 1690.14 1657.68 78.87 o -11 4 0 195.80 197.13 16.30 o -10 4 0 2658.67 2762.22 63.47 o -9 4 0 1886.21 1940.81 40.92 o -8 4 0 1990.99 1925.23 41.65 o -7 4 0 3356.22 3419.96 49.84 o -6 4 0 1224.32 1281.83 26.05 o -5 4 0 10877.54 11095.27 125.96 o -4 4 0 806.87 884.51 15.58 o -3 4 0 22006.48 22099.46 333.95 o -2 4 0 740.39 710.26 11.42 o -1 4 0 26080.91 24323.45 232.43 o 0 4 0 109.53 146.00 12.12 o 1 4 0 12987.07 11982.13 122.89 o 2 4 0 20.77 22.53 18.14 o 3 4 0 9864.92 9898.58 119.03 o 4 4 0 2802.00 2620.43 46.50 o 5 4 0 1148.33 1128.22 27.81 o 6 4 0 1806.07 1804.22 40.60 o 7 4 0 3361.31 3265.69 105.15 o 8 4 0 3573.41 3661.18 132.03 o 9 4 0 51.26 32.77 8.64 o 10 4 0 1640.53 1568.86 196.68 o -12 5 0 1767.10 1643.84 78.42 o -11 5 0 602.82 590.73 22.13 o -10 5 0 1742.82 1665.51 39.43 o -9 5 0 2003.66 1967.93 49.93 o -8 5 0 3565.58 3698.74 63.98 o -7 5 0 48.12 44.01 6.66 o -6 5 0 5590.71 5736.16 91.37 o -5 5 0 15.33 35.40 4.78 o -4 5 0 10253.53 10584.72 295.67 o -3 5 0 2313.20 2238.55 36.68 o -2 5 0 6901.10 7088.92 85.53 o -1 5 0 5913.93 6060.58 86.39 o 0 5 0 13110.67 13226.13 134.91 o 1 5 0 4658.37 4745.62 47.45 o 2 5 0 11577.63 11778.09 176.07 o 3 5 0 9889.14 9705.49 122.56 o 4 5 0 906.47 850.43 26.52 o 5 5 0 3754.28 3794.53 78.68 o 6 5 0 12.18 14.29 6.02 o 7 5 0 7676.61 7843.21 320.41 o 8 5 0 39.56 37.49 11.23 o 9 5 0 2235.54 2294.93 103.48 o 10 5 0 27.41 19.44 10.92 o -12 6 0 37.13 33.83 18.23 o -11 6 0 931.07 864.79 37.46 o -10 6 0 2.40 11.60 5.68 o -9 6 0 2763.89 2863.35 57.43 o -8 6 0 2242.49 2257.86 45.84 o -7 6 0 2607.95 2674.63 43.38 o -6 6 0 458.99 486.52 14.81 o -5 6 0 7402.76 7527.47 152.74 o -4 6 0 6637.47 6855.37 160.51 o -3 6 0 5090.29 4915.24 79.68 o -2 6 0 8715.76 9029.21 139.36 o -1 6 0 3814.90 3843.01 62.01 o 0 6 0 10140.74 10463.85 124.94 o 1 6 0 537.80 498.39 15.68 o 2 6 0 4823.41 4604.79 67.86 o 3 6 0 22.54 51.42 32.23 o 4 6 0 7030.30 6914.40 97.88 o 5 6 0 359.79 313.87 19.37 o 6 6 0 3274.72 3310.00 81.09 o 7 6 0 101.74 95.98 18.70 o 8 6 0 1588.82 1592.22 53.24 o 9 6 0 494.75 459.09 38.53 o -12 7 0 1666.63 1741.29 133.92 o -11 7 0 6.86 6.91 7.58 o -10 7 0 1703.44 1762.68 48.42 o -9 7 0 1260.42 1295.39 36.25 o -8 7 0 1605.15 1641.79 32.69 o -7 7 0 3063.01 3200.63 87.15 o -6 7 0 1236.24 1313.68 42.98 o -5 7 0 6224.99 6385.80 132.41 o -4 7 0 222.19 191.29 26.52 o -3 7 0 6883.37 6704.26 93.83 o -2 7 0 398.77 311.38 12.11 o -1 7 0 13670.25 13923.17 142.99 o 0 7 0 219.54 225.34 14.31 o 1 7 0 4018.79 4202.84 74.09 o 2 7 0 9.75 18.89 9.77 o 3 7 0 5047.31 4858.88 108.22 o 4 7 0 2246.91 2163.26 63.01 o 5 7 0 2199.26 2009.41 57.18 o 6 7 0 730.62 666.69 29.53 o 7 7 0 1703.72 1523.47 66.79 o 8 7 0 1327.43 1201.91 113.73 o -12 8 0 621.37 529.95 46.41 o -11 8 0 995.42 1008.39 88.41 o -10 8 0 571.54 572.34 38.61 o -9 8 0 1545.07 1546.32 86.22 o -8 8 0 3666.29 3721.64 200.94 o -7 8 0 19.86 20.74 9.81 o -6 8 0 6230.50 6488.49 148.50 o -5 8 0 11.44 13.62 15.86 o -4 8 0 7027.70 7352.26 333.45 o -3 8 0 25.61 42.31 8.87 o -2 8 0 6211.20 6261.32 89.68 o -1 8 0 953.16 977.96 24.36 o 0 8 0 5354.66 5370.87 77.84 o 1 8 0 1051.53 1018.11 29.07 o 2 8 0 3199.49 3364.49 65.78 o 3 8 0 3729.23 3857.61 80.20 o 4 8 0 1038.00 1019.68 47.32 o 5 8 0 2774.18 2860.36 100.88 o 6 8 0 760.77 693.90 44.24 o 7 8 0 1415.50 1525.35 108.09 o -11 9 0 897.67 878.50 76.08 o -10 9 0 496.45 454.34 62.89 o -9 9 0 2579.06 2877.79 156.97 o -8 9 0 0.25 30.13 12.00 o -7 9 0 2444.05 2418.50 79.49 o -6 9 0 9.82 26.05 9.31 o -5 9 0 6617.89 6561.64 153.34 o -4 9 0 1388.41 1387.87 33.50 o -3 9 0 2978.75 3036.91 50.30 o -2 9 0 1529.44 1590.21 35.03 o -1 9 0 4653.12 4640.09 70.81 o 0 9 0 2300.78 2312.10 49.17 o 1 9 0 528.08 541.38 21.93 o 2 9 0 1853.52 1812.76 65.88 o 3 9 0 177.06 257.66 25.07 o 4 9 0 3404.48 3228.08 150.73 o 5 9 0 5.91 40.54 13.65 o 6 9 0 1534.97 1613.43 113.68 o 7 9 0 96.55 106.02 34.55 o -11 10 0 41.10 26.92 21.28 o -10 10 0 2329.14 2375.72 112.34 o -9 10 0 993.56 1071.74 91.87 o -8 10 0 2404.17 2483.36 140.11 o -7 10 0 829.75 914.16 64.39 o -6 10 0 4362.93 4489.44 205.70 o -5 10 0 2609.95 2515.46 117.62 o -4 10 0 872.00 824.62 31.61 o -3 10 0 2750.40 2797.11 66.22 o -2 10 0 2211.05 2304.22 54.53 o -1 10 0 3213.89 3426.18 104.95 o 0 10 0 5.67 31.08 10.80 o 1 10 0 1308.90 1340.61 44.37 o 2 10 0 10.29 30.70 12.71 o 3 10 0 3039.19 2894.84 114.01 o 4 10 0 3.17 29.11 13.09 o 5 10 0 610.83 648.35 53.16 o -10 11 0 663.22 681.36 59.11 o -9 11 0 562.30 693.38 61.18 o -8 11 0 1679.76 1856.90 109.57 o -7 11 0 193.34 206.36 37.62 o -6 11 0 3162.27 3125.28 162.88 o -5 11 0 318.12 246.41 39.52 o -4 11 0 1851.26 1839.40 41.31 o -3 11 0 154.88 146.79 16.44 o -2 11 0 2321.00 2416.30 63.26 o -1 11 0 226.77 217.02 16.23 o 0 11 0 2848.52 3103.04 139.18 o 1 11 0 42.94 62.84 15.83 o 2 11 0 1388.00 1464.22 60.62 o 3 11 0 515.82 532.03 53.11 o 4 11 0 601.66 617.05 56.47 o -9 12 0 1342.73 1299.51 109.65 o -8 12 0 127.65 147.00 26.62 o -7 12 0 1038.67 1007.30 92.64 o -6 12 0 88.44 87.05 46.76 o -5 12 0 2397.48 2444.99 247.72 o -4 12 0 219.84 232.50 16.69 o -3 12 0 1806.60 1760.89 79.64 o -2 12 0 145.21 158.95 15.83 o -1 12 0 1929.86 1907.91 61.10 o 0 12 0 1269.68 1258.24 52.38 o 1 12 0 1034.02 1052.82 53.88 o 2 12 0 1093.64 1189.57 88.37 o 3 12 0 268.59 271.11 45.57 o -8 13 0 1227.07 1104.44 102.58 o -7 13 0 3.94 32.38 20.68 o -6 13 0 1867.86 1961.30 105.08 o -5 13 0 711.81 758.81 68.82 o -4 13 0 768.35 722.96 70.84 o -3 13 0 528.31 554.14 52.26 o -2 13 0 1006.00 1047.63 70.22 o -1 13 0 900.15 1014.42 61.07 o 0 13 0 55.18 65.57 18.39 o 1 13 0 845.51 837.39 119.48 o -4 14 0 625.09 544.21 62.22 o -3 14 0 167.26 186.83 38.12 o 2 -14 1 50.20 55.90 30.44 o 3 -14 1 566.02 561.50 62.70 o 4 -14 1 168.15 145.10 41.61 o 5 -14 1 686.59 605.11 67.71 o -1 -13 1 2.26 9.85 9.70 o 0 -13 1 614.90 728.44 41.55 o 1 -13 1 478.90 508.14 50.91 o 2 -13 1 806.84 950.03 49.18 o 3 -13 1 555.19 584.44 52.33 o 4 -13 1 408.39 336.42 62.64 o 5 -13 1 1134.05 1227.94 103.22 o 6 -13 1 186.83 235.79 48.16 o 7 -13 1 1228.38 1216.61 99.07 o 8 -13 1 50.68 75.83 21.30 o -3 -12 1 1254.98 1317.79 77.27 o -2 -12 1 687.71 778.85 45.45 o -1 -12 1 1247.12 1144.48 56.76 o 0 -12 1 1035.11 1015.86 50.43 o 1 -12 1 931.83 1015.47 38.68 o 2 -12 1 2849.13 2987.22 90.89 o 3 -12 1 351.82 350.47 23.65 o 4 -12 1 1478.79 1537.74 75.62 o 5 -12 1 18.92 31.80 18.20 o 6 -12 1 1284.75 1215.15 103.91 o 7 -12 1 120.57 64.91 36.62 o 8 -12 1 1000.66 1052.79 91.87 o 9 -12 1 124.54 173.21 47.57 o -5 -11 1 505.06 463.70 42.76 o -4 -11 1 755.40 764.54 47.77 o -3 -11 1 1337.37 1510.45 65.01 o -2 -11 1 45.85 52.71 19.90 o -1 -11 1 1728.66 2018.52 78.03 o 0 -11 1 79.89 56.53 13.70 o 1 -11 1 4266.96 4535.98 120.25 o 2 -11 1 148.86 138.74 17.65 o 3 -11 1 2156.77 2114.94 50.96 o 4 -11 1 52.29 19.92 11.48 o 5 -11 1 3193.14 3365.49 170.64 o 6 -11 1 589.65 548.59 54.27 o 7 -11 1 3082.65 3180.20 176.73 o 8 -11 1 138.29 200.33 44.34 o 9 -11 1 1340.02 1383.31 108.36 o 10 -11 1 1487.34 1612.92 123.90 o -6 -10 1 733.59 696.98 44.31 o -5 -10 1 99.14 97.92 23.79 o -4 -10 1 1777.98 1735.51 92.32 o -3 -10 1 19.52 28.64 19.19 o -2 -10 1 2453.98 2462.06 72.05 o -1 -10 1 9.77 23.89 8.70 o 0 -10 1 3812.65 4185.24 97.47 o 1 -10 1 18.06 15.60 9.41 o 2 -10 1 2537.12 2655.24 65.33 o 3 -10 1 868.43 861.37 34.22 o 4 -10 1 3434.49 3424.79 153.18 o 5 -10 1 3871.11 3840.09 164.32 o 6 -10 1 2672.60 2558.25 124.74 o 7 -10 1 3017.41 3173.36 542.83 o 8 -10 1 1741.69 1824.65 145.27 o 9 -10 1 2566.48 2754.39 157.58 o 10 -10 1 46.21 71.01 23.22 o -7 -9 1 1643.92 1878.70 155.90 o -6 -9 1 0.18 30.44 15.73 o -5 -9 1 1572.55 1492.73 68.67 o -4 -9 1 87.73 85.40 22.32 o -3 -9 1 5463.60 5320.33 167.74 o -2 -9 1 671.94 663.80 33.26 o -1 -9 1 3627.22 3434.27 72.17 o 0 -9 1 910.37 897.52 29.01 o 1 -9 1 1089.07 1160.73 30.05 o 2 -9 1 5825.82 5999.74 82.98 o 3 -9 1 1140.68 1116.19 35.00 o 4 -9 1 5263.50 5078.91 205.54 o 5 -9 1 714.99 679.28 39.96 o 6 -9 1 3679.87 3803.62 148.97 o 7 -9 1 5.41 35.56 8.05 o 8 -9 1 3202.33 3449.96 159.20 o 9 -9 1 2.35 21.43 9.95 o 10 -9 1 1797.40 1977.03 134.50 o 11 -9 1 126.63 110.69 27.96 o -8 -8 1 2033.41 2143.76 225.69 o -7 -8 1 411.42 331.66 40.63 o -6 -8 1 2026.48 2169.91 191.83 o -5 -8 1 660.99 720.26 39.83 o -4 -8 1 4811.78 4724.80 112.21 o -3 -8 1 2045.35 2230.35 52.72 o -2 -8 1 1473.36 1374.22 37.42 o -1 -8 1 3528.51 3687.18 65.37 o 0 -8 1 1139.41 1103.29 27.25 o 1 -8 1 7420.43 7795.53 109.66 o 2 -8 1 429.68 426.23 17.84 o 3 -8 1 2277.02 2367.89 43.17 o 4 -8 1 80.48 65.98 20.48 o 5 -8 1 6194.97 6352.20 230.73 o 6 -8 1 49.51 91.12 14.52 o 7 -8 1 1889.28 2046.95 66.96 o 8 -8 1 185.98 233.92 33.88 o 9 -8 1 2225.61 2255.83 101.84 o 10 -8 1 1633.34 1660.97 64.93 o 11 -8 1 414.87 370.18 56.11 o -8 -7 1 651.75 433.99 73.82 o -7 -7 1 920.69 1001.76 52.12 o -6 -7 1 1859.33 1666.08 61.10 o -5 -7 1 1838.56 1872.33 54.84 o -4 -7 1 2745.12 2709.07 57.94 o -3 -7 1 317.73 376.86 18.07 o -2 -7 1 4751.03 4829.87 72.99 o -1 -7 1 511.09 519.63 23.48 o 0 -7 1 11813.95 12127.76 127.90 o 1 -7 1 277.42 301.73 17.96 o 2 -7 1 10469.22 11159.42 114.64 o 3 -7 1 7.25 16.41 5.89 o 4 -7 1 9389.97 9732.15 194.17 o 5 -7 1 2235.52 2212.81 83.08 o 6 -7 1 2384.68 2513.23 59.67 o 7 -7 1 1202.79 1208.06 84.55 o 8 -7 1 3086.67 3135.29 60.76 o 9 -7 1 2522.14 2553.67 62.89 o 10 -7 1 98.12 100.55 10.85 o 11 -7 1 1206.46 1271.96 50.50 o 12 -7 1 159.54 103.47 24.48 o -9 -6 1 832.71 840.70 50.17 o -8 -6 1 515.79 461.86 26.44 o -7 -6 1 2696.11 2669.36 139.91 o -6 -6 1 137.90 114.94 17.63 o -5 -6 1 4793.60 4633.17 86.86 o -4 -6 1 387.04 426.93 18.66 o -3 -6 1 4861.26 4889.10 72.09 o -2 -6 1 3.24 1.06 8.27 o -1 -6 1 10587.54 10294.45 140.31 o 0 -6 1 1837.93 1928.85 34.87 o 1 -6 1 6375.69 6328.03 85.12 o 2 -6 1 4813.43 4691.65 62.56 o 3 -6 1 5002.53 5018.70 72.00 o 4 -6 1 7734.23 7876.69 197.32 o 5 -6 1 2174.86 2220.89 51.44 o 6 -6 1 4900.53 5231.95 45.36 o 7 -6 1 1033.96 955.55 20.77 o 8 -6 1 2691.33 2786.98 54.37 o 9 -6 1 170.05 136.07 14.88 o 10 -6 1 1896.70 1912.84 52.21 o 11 -6 1 0.56 23.74 7.76 o 12 -6 1 2145.49 2168.70 113.86 o -10 -5 1 925.71 965.67 73.26 o -9 -5 1 449.90 381.69 52.26 o -8 -5 1 2538.86 2776.27 192.66 o -7 -5 1 605.26 619.40 30.48 o -6 -5 1 5744.64 5947.05 129.12 o -5 -5 1 499.49 466.31 19.82 o -4 -5 1 6551.66 6470.76 92.50 o -3 -5 1 3173.51 2924.91 54.59 o -2 -5 1 2205.18 2126.26 36.78 o -1 -5 1 6754.18 7111.85 90.04 o 0 -5 1 6860.85 6263.92 80.24 o 1 -5 1 8950.88 9055.84 108.31 o 2 -5 1 297.34 225.74 8.94 o 3 -5 1 8236.15 8103.83 324.12 o 4 -5 1 3245.38 3184.49 106.88 o 5 -5 1 13915.05 13684.80 132.48 o 6 -5 1 103.91 143.67 8.72 o 7 -5 1 7760.55 8313.24 104.20 o 8 -5 1 5.40 16.23 5.75 o 9 -5 1 3894.61 3846.27 74.18 o 10 -5 1 924.16 879.54 24.66 o 11 -5 1 1286.04 1261.76 69.05 o 12 -5 1 617.09 535.33 30.59 o -10 -4 1 24.22 39.22 16.00 o -9 -4 1 2156.26 2222.70 92.21 o -8 -4 1 1428.19 1368.88 41.15 o -7 -4 1 3712.84 3978.06 92.12 o -6 -4 1 357.83 368.45 16.50 o -5 -4 1 2164.30 2072.57 49.24 o -4 -4 1 7874.79 7686.75 101.20 o -3 -4 1 367.03 507.97 18.56 o -2 -4 1 6531.95 6178.63 79.28 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