# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' EL_ASSA542a in C2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 201.44 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.7713 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 8.8877 _cell_length_b 6.0457 _cell_length_c 7.3776 _cell_angle_alpha 90.000 _cell_angle_beta 114.173 _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 2 0 0 588.04 504.42 10.64 o 4 0 0 22596.43 23986.93 598.95 o 6 0 0 293.12 297.07 14.33 o 8 0 0 3179.58 3399.05 129.35 o 10 0 0 443.40 429.90 22.45 o 1 1 0 54.30 51.57 2.40 o 3 1 0 3556.96 3664.18 55.53 o 5 1 0 2709.64 2867.04 43.85 o 7 1 0 4672.51 4657.82 76.64 o 9 1 0 168.69 200.89 21.83 o 0 2 0 1744.87 1897.72 41.20 o 2 2 0 5497.82 4568.09 51.82 o 4 2 0 3961.79 4113.31 58.11 o 6 2 0 4224.31 4208.37 65.70 o 8 2 0 2055.96 2020.48 69.20 o 10 2 0 5781.27 5772.90 125.26 o 1 3 0 1376.74 1475.60 18.81 o 3 3 0 5375.89 5579.78 64.20 o 5 3 0 3298.35 3481.17 56.17 o 7 3 0 4892.61 4913.70 134.55 o 9 3 0 101.74 90.87 14.62 o 0 4 0 35743.24 34623.88 589.28 o 2 4 0 745.88 755.61 15.21 o 4 4 0 7208.89 7233.52 88.31 o 6 4 0 628.01 639.55 20.25 o 8 4 0 1658.43 1664.85 98.34 o 1 5 0 228.53 246.31 12.61 o 3 5 0 296.10 349.19 20.79 o 5 5 0 877.86 923.96 26.59 o 7 5 0 1290.79 1275.24 43.03 o 0 6 0 502.59 485.55 34.53 o 2 6 0 3687.24 3686.63 86.51 o 4 6 0 858.35 861.90 56.61 o 6 6 0 1368.32 1401.10 38.32 o 1 7 0 86.80 76.64 37.65 o 3 7 0 1152.43 1214.53 82.10 o -10 0 1 9186.75 8694.87 174.57 o -8 0 1 711.29 730.42 28.40 o -6 0 1 9482.75 9648.79 199.69 o -4 0 1 144.97 85.68 5.25 o -2 0 1 9752.41 9442.14 123.69 o 0 0 1 2234.38 2008.63 23.74 o 2 0 1 40579.89 36286.67 629.18 o 4 0 1 1710.14 1700.09 48.64 o 6 0 1 5411.81 5670.72 245.97 o 8 0 1 2299.35 2312.98 56.01 o -9 1 1 23.17 30.25 7.75 o -7 1 1 478.68 499.91 12.76 o -5 1 1 2645.95 2754.18 36.18 o -3 1 1 12280.48 12235.78 141.03 o -1 1 1 4820.05 4957.51 47.66 o 1 1 1 361.04 376.54 5.21 o 3 1 1 2241.62 2515.89 31.41 o 5 1 1 401.76 436.15 8.22 o 7 1 1 3932.62 3933.63 65.35 o 9 1 1 2648.67 2542.41 68.96 o -10 2 1 21.32 16.45 10.19 o -8 2 1 8072.01 8135.73 167.47 o -6 2 1 2837.94 2837.11 63.63 o -4 2 1 11996.24 11980.12 140.76 o -2 2 1 8888.25 8748.98 91.66 o 0 2 1 23587.37 22668.31 221.80 o 2 2 1 1575.33 1854.97 24.26 o 4 2 1 16975.89 16806.99 193.92 o 6 2 1 54.34 58.24 7.42 o 8 2 1 3072.25 2897.94 68.45 o -9 3 1 182.94 194.61 17.24 o -7 3 1 614.03 617.79 15.94 o -5 3 1 3480.00 3558.26 53.61 o -3 3 1 7811.17 8107.59 97.91 o -1 3 1 3007.60 3132.22 45.84 o 1 3 1 58.00 59.42 3.93 o 3 3 1 241.12 265.02 7.21 o 5 3 1 55.75 66.10 6.03 o 7 3 1 1408.89 1444.49 42.53 o 9 3 1 1476.26 1518.27 89.45 o -8 4 1 194.17 133.64 33.78 o -6 4 1 4078.58 4220.52 66.12 o -4 4 1 748.96 722.77 15.98 o -2 4 1 4087.91 4090.61 48.04 o 0 4 1 815.63 799.54 15.72 o 2 4 1 17522.70 17549.38 202.76 o 4 4 1 357.51 377.70 11.98 o 6 4 1 3495.94 3437.28 55.75 o 8 4 1 1291.54 1312.20 85.70 o -7 5 1 60.44 60.41 8.80 o -5 5 1 634.53 601.76 28.34 o -3 5 1 3082.48 3209.91 56.54 o -1 5 1 1425.60 1461.01 27.39 o 1 5 1 93.53 100.58 9.67 o 3 5 1 521.76 517.91 17.38 o 5 5 1 277.95 306.25 17.56 o 7 5 1 2498.62 2404.09 51.20 o -6 6 1 641.43 653.89 29.88 o -4 6 1 2701.83 2886.50 139.16 o -2 6 1 2095.15 2089.79 61.80 o 0 6 1 4749.58 4755.75 117.26 o 2 6 1 98.79 111.92 13.14 o 4 6 1 4110.95 4377.53 136.57 o 6 6 1 299.94 368.91 19.19 o -5 7 1 1047.83 1011.29 54.88 o -3 7 1 1446.52 1629.91 73.71 o -1 7 1 658.17 628.76 45.67 o 1 7 1 21.31 23.25 19.61 o 3 7 1 32.81 59.20 28.69 o -10 0 2 791.71 807.16 26.33 o -8 0 2 7109.76 7466.83 159.58 o -6 0 2 12.29 20.57 6.68 o -4 0 2 5713.18 5048.47 67.16 o -2 0 2 8791.07 8511.70 120.81 o 0 0 2 5683.34 5413.01 66.78 o 2 0 2 10320.53 10972.62 154.44 o 4 0 2 20580.56 19974.10 354.68 o 6 0 2 131.21 119.84 6.83 o 8 0 2 3578.45 3528.04 82.59 o -11 1 2 1008.65 962.23 36.63 o -9 1 2 861.31 798.14 22.51 o -7 1 2 536.06 571.99 15.70 o -5 1 2 146.02 161.79 4.89 o -3 1 2 9044.07 9261.75 92.64 o -1 1 2 13202.58 13066.56 122.62 o 1 1 2 7162.63 7516.27 79.11 o 3 1 2 1630.85 1710.24 24.55 o 5 1 2 198.48 211.80 7.20 o 7 1 2 331.94 358.26 15.45 o 9 1 2 1062.96 1029.64 22.09 o -10 2 2 2827.96 2928.92 71.67 o -8 2 2 95.26 89.71 8.64 o -6 2 2 25388.38 25125.26 325.57 o -4 2 2 302.69 282.10 6.39 o -2 2 2 26001.84 26247.57 266.11 o 0 2 2 732.05 562.03 9.41 o 2 2 2 12965.25 12754.08 139.22 o 4 2 2 1561.55 1642.65 22.94 o 6 2 2 9543.33 9582.50 152.47 o 8 2 2 92.38 83.87 12.61 o -9 3 2 216.36 239.92 18.57 o -7 3 2 74.78 88.90 6.23 o -5 3 2 259.02 284.35 14.07 o -3 3 2 1968.49 1968.53 26.16 o -1 3 2 2852.52 2877.41 37.78 o 1 3 2 1613.56 1600.05 21.22 o 3 3 2 255.84 240.85 8.01 o 5 3 2 31.78 36.04 3.96 o 7 3 2 209.11 213.68 11.78 o -8 4 2 4618.16 4549.19 69.12 o -6 4 2 76.49 86.38 6.57 o -4 4 2 4733.37 4861.74 62.40 o -2 4 2 2520.07 2510.96 35.32 o 0 4 2 3806.91 3729.71 49.17 o 2 4 2 2806.11 2709.80 54.54 o 4 4 2 11461.00 11399.95 208.81 o 6 4 2 42.33 49.25 9.49 o -7 5 2 127.59 138.16 10.21 o -5 5 2 289.39 287.54 15.48 o -3 5 2 3078.19 3055.71 50.03 o -1 5 2 5110.04 4942.65 90.38 o 1 5 2 3518.84 3499.39 65.34 o 3 5 2 591.88 544.47 23.10 o 5 5 2 129.98 126.85 10.80 o -6 6 2 6547.23 6646.66 216.57 o -4 6 2 502.40 574.08 30.10 o -2 6 2 2929.93 3003.23 103.52 o 0 6 2 1616.75 1695.15 54.63 o 2 6 2 2415.67 2510.02 117.85 o 4 6 2 142.03 112.51 13.74 o -5 7 2 246.10 312.14 44.19 o -3 7 2 274.03 281.85 33.92 o -1 7 2 544.02 543.23 42.74 o 1 7 2 337.28 328.87 35.46 o 3 7 2 10.58 0.33 24.64 o -10 0 3 2628.70 2682.69 60.48 o -8 0 3 4192.66 4224.74 70.32 o -6 0 3 14520.85 14438.79 221.56 o -4 0 3 713.25 813.82 20.84 o -2 0 3 12822.75 11762.42 162.58 o 0 0 3 552.43 811.90 21.00 o 2 0 3 6833.35 6715.60 106.33 o 4 0 3 227.07 237.16 11.90 o 6 0 3 13863.93 13138.72 258.67 o 8 0 3 137.54 127.86 11.29 o -11 1 3 2062.17 1995.19 37.12 o -9 1 3 2114.16 2140.21 35.33 o -7 1 3 3226.43 3171.12 49.10 o -5 1 3 48.65 42.23 3.36 o -3 1 3 1185.43 1271.85 16.90 o -1 1 3 1326.14 1316.74 16.13 o 1 1 3 6195.63 6415.68 69.14 o 3 1 3 5276.43 5510.26 62.71 o 5 1 3 116.56 116.15 6.16 o 7 1 3 385.01 371.12 11.70 o -10 2 3 34.42 37.27 17.51 o -8 2 3 2342.95 2395.74 40.49 o -6 2 3 42.97 62.23 4.50 o -4 2 3 27778.70 26622.37 286.49 o -2 2 3 3923.70 3958.30 44.13 o 0 2 3 18750.26 19016.52 205.74 o 2 2 3 8302.70 8240.83 97.48 o 4 2 3 3786.89 3847.77 48.81 o 6 2 3 3.78 0.19 4.58 o 8 2 3 2829.67 2769.64 49.64 o -9 3 3 1246.22 1282.16 23.63 o -7 3 3 1205.74 1188.21 19.46 o -5 3 3 28.27 29.54 4.35 o -3 3 3 482.95 491.62 11.27 o -1 3 3 1389.95 1436.64 24.99 o 1 3 3 6027.89 6186.78 68.81 o 3 3 3 5331.11 5351.52 66.59 o 5 3 3 575.39 551.31 15.09 o 7 3 3 544.43 515.94 19.58 o -8 4 3 2131.46 2171.14 41.58 o -6 4 3 7982.11 7994.23 119.84 o -4 4 3 297.12 338.27 30.22 o -2 4 3 6733.55 6819.78 84.38 o 0 4 3 33.49 38.73 6.03 o 2 4 3 2305.90 2321.33 44.91 o 4 4 3 453.39 441.64 16.15 o 6 4 3 7071.85 6860.67 126.81 o -7 5 3 1696.65 1725.29 37.82 o -5 5 3 20.46 34.85 8.23 o -3 5 3 173.60 176.71 12.70 o -1 5 3 252.60 273.45 21.27 o 1 5 3 1580.36 1603.10 34.64 o 3 5 3 1562.74 1476.78 39.70 o 5 5 3 40.99 48.65 9.32 o -6 6 3 23.48 44.24 11.86 o -4 6 3 7404.86 7370.61 191.86 o -2 6 3 596.82 579.96 64.63 o 0 6 3 4257.69 4111.20 135.98 o 2 6 3 2241.40 2165.21 68.24 o 4 6 3 1710.27 1715.98 49.13 o -3 7 3 11.51 12.84 14.81 o -1 7 3 278.62 340.00 36.33 o 1 7 3 1536.79 1491.54 85.85 o -10 0 4 5.58 12.91 8.42 o -8 0 4 7159.88 6929.77 123.99 o -6 0 4 2011.36 1956.25 33.42 o -4 0 4 29913.52 28412.15 432.20 o -2 0 4 906.05 1006.87 18.05 o 0 0 4 26033.89 26375.30 401.67 o 2 0 4 15.04 10.34 4.40 o 4 0 4 3901.07 3943.72 86.00 o 6 0 4 506.00 508.55 30.21 o -11 1 4 122.52 111.68 9.72 o -9 1 4 1495.97 1576.46 26.90 o -7 1 4 4258.94 4327.80 51.61 o -5 1 4 1379.80 1371.23 18.97 o -3 1 4 898.88 903.46 19.47 o -1 1 4 117.72 117.75 4.97 o 1 1 4 153.55 134.79 5.48 o 3 1 4 5113.65 5257.28 64.63 o 5 1 4 1865.07 1895.53 38.08 o 7 1 4 784.62 836.73 26.03 o -10 2 4 2853.05 2807.06 48.38 o -8 2 4 1459.95 1523.28 24.99 o -6 2 4 1039.35 1028.07 16.92 o -4 2 4 592.49 539.89 11.22 o -2 2 4 12956.13 12780.61 158.73 o 0 2 4 712.93 687.77 12.94 o 2 2 4 7054.26 7115.75 86.46 o 4 2 4 2474.20 2569.31 40.23 o 6 2 4 2216.52 2160.82 51.40 o -9 3 4 1456.21 1458.00 30.73 o -7 3 4 5371.57 5283.78 75.43 o -5 3 4 2288.30 2300.31 33.46 o -3 3 4 1935.31 1949.27 28.98 o -1 3 4 621.43 672.68 13.44 o 1 3 4 547.80 551.74 15.12 o 3 3 4 4901.72 4918.32 84.48 o 5 3 4 1538.45 1555.41 39.42 o -8 4 4 3138.52 3100.92 57.69 o -6 4 4 1913.26 1890.12 44.52 o -4 4 4 10971.35 10817.09 160.34 o -2 4 4 91.55 88.80 10.36 o 0 4 4 10840.43 10695.56 146.95 o 2 4 4 138.03 165.54 11.73 o 4 4 4 1710.80 1735.80 38.61 o -7 5 4 994.25 1001.57 39.69 o -5 5 4 329.76 345.05 25.80 o -3 5 4 20.22 15.28 9.92 o -1 5 4 96.86 72.53 14.99 o 1 5 4 19.60 24.89 11.06 o 3 5 4 1445.86 1408.37 38.14 o -6 6 4 596.42 520.23 30.65 o -4 6 4 54.70 54.03 18.27 o -2 6 4 5755.97 5347.50 152.06 o 0 6 4 26.27 27.94 14.62 o 2 6 4 2685.02 2734.60 81.96 o -3 7 4 292.90 359.10 46.11 o -1 7 4 63.67 34.98 17.17 o -10 0 5 7819.23 7822.87 142.68 o -8 0 5 84.00 122.18 10.57 o -6 0 5 8810.88 8619.26 136.44 o -4 0 5 5704.36 5715.38 94.71 o -2 0 5 8935.79 8987.88 143.03 o 0 0 5 5.72 19.71 5.72 o 2 0 5 6240.45 6563.49 119.58 o 4 0 5 174.10 189.13 19.24 o 6 0 5 819.45 793.55 46.76 o -11 1 5 22.58 14.07 6.79 o -9 1 5 50.13 69.78 10.56 o -7 1 5 2204.81 2221.71 31.88 o -5 1 5 3547.45 3642.01 45.04 o -3 1 5 4549.33 4568.55 61.64 o -1 1 5 1181.86 1275.31 19.85 o 1 1 5 248.80 275.23 10.40 o 3 1 5 395.32 386.80 14.21 o 5 1 5 1752.35 1766.67 37.72 o -10 2 5 24.39 23.73 7.58 o -8 2 5 4748.73 4810.47 80.56 o -6 2 5 374.13 397.94 11.16 o -4 2 5 3129.16 3179.82 38.61 o -2 2 5 214.84 222.07 8.03 o 0 2 5 19421.38 19276.16 211.26 o 2 2 5 14.82 20.96 6.15 o 4 2 5 8413.83 8473.90 155.26 o 6 2 5 314.92 367.54 18.18 o -9 3 5 189.52 179.99 13.67 o -7 3 5 1529.07 1541.28 56.50 o -5 3 5 2974.86 2958.61 55.46 o -3 3 5 2413.38 2471.59 38.10 o -1 3 5 312.14 333.71 15.15 o 1 3 5 25.60 35.86 6.76 o 3 3 5 23.41 28.91 8.01 o 5 3 5 781.06 790.64 39.59 o -8 4 5 125.03 119.73 11.30 o -6 4 5 4014.22 3874.28 71.30 o -4 4 5 3242.67 3081.68 70.75 o -2 4 5 4873.40 4889.88 89.10 o 0 4 5 16.64 10.18 7.95 o 2 4 5 4563.02 4609.30 95.85 o 4 4 5 60.80 64.16 15.70 o -7 5 5 835.59 796.70 36.28 o -5 5 5 1492.52 1410.14 49.19 o -3 5 5 2117.02 2044.75 63.08 o -1 5 5 478.70 458.84 28.73 o 1 5 5 130.93 144.30 19.87 o 3 5 5 303.69 254.06 24.95 o -6 6 5 281.03 268.20 29.35 o -4 6 5 698.92 685.28 46.81 o -2 6 5 268.51 322.90 47.56 o 0 6 5 5173.33 4958.50 156.37 o -10 0 6 51.20 43.73 12.16 o -8 0 6 4570.55 4664.80 90.89 o -6 0 6 263.87 249.17 12.26 o -4 0 6 6535.94 6265.65 141.16 o -2 0 6 7918.44 8092.91 256.22 o 0 0 6 6967.08 6618.31 203.12 o 2 0 6 145.46 163.45 15.17 o 4 0 6 6286.05 5465.79 225.33 o -11 1 6 857.37 854.18 45.63 o -9 1 6 136.54 134.19 10.61 o -7 1 6 358.54 379.53 13.35 o -5 1 6 739.18 734.78 20.68 o -3 1 6 6300.86 6302.15 100.52 o -1 1 6 2661.19 2631.84 48.71 o 1 1 6 1244.21 1276.64 36.13 o 3 1 6 339.30 286.55 20.29 o 5 1 6 39.31 43.08 16.45 o -10 2 6 7734.45 7777.49 144.25 o -8 2 6 68.54 68.31 9.65 o -6 2 6 11419.74 11206.49 164.82 o -4 2 6 4.89 -2.82 6.48 o -2 2 6 2297.61 2411.08 46.30 o 0 2 6 3.62 4.92 6.90 o 2 2 6 6748.41 6773.14 130.69 o 4 2 6 78.78 75.04 14.64 o -9 3 6 43.93 49.60 17.90 o -7 3 6 46.15 49.74 12.40 o -5 3 6 54.64 89.39 18.36 o -3 3 6 3050.28 3082.06 55.49 o -1 3 6 1158.44 1240.90 32.51 o 1 3 6 487.67 537.89 49.88 o 3 3 6 171.63 191.10 20.42 o -8 4 6 3360.77 3252.52 87.37 o -6 4 6 48.99 53.98 14.31 o -4 4 6 3972.54 3767.21 85.03 o -2 4 6 3829.25 3711.45 97.04 o 0 4 6 4053.04 4032.98 132.94 o 2 4 6 73.88 90.89 37.62 o -7 5 6 169.02 133.26 26.51 o -5 5 6 637.46 558.39 69.74 o -3 5 6 3182.56 3004.63 85.68 o -1 5 6 1681.43 1667.99 58.31 o 1 5 6 633.45 650.56 37.09 o -4 6 6 199.33 229.25 25.97 o -2 6 6 339.97 334.44 31.82 o -10 0 7 1096.08 1161.94 52.79 o -8 0 7 3.99 17.23 13.34 o -6 0 7 8076.93 8052.66 220.13 o -4 0 7 393.19 393.51 26.09 o -2 0 7 7686.81 8061.29 181.10 o 0 0 7 630.72 684.11 59.63 o 2 0 7 3993.10 3692.46 167.87 o -9 1 7 1010.75 1006.74 33.98 o -7 1 7 756.93 703.15 24.59 o -5 1 7 46.81 51.80 9.76 o -3 1 7 646.63 660.45 21.24 o -1 1 7 2599.96 2501.99 59.46 o 1 1 7 1236.95 1225.23 39.53 o 3 1 7 1406.81 1469.28 63.05 o -10 2 7 664.08 795.03 36.48 o -8 2 7 5215.00 5183.21 108.87 o -6 2 7 31.11 63.43 14.52 o -4 2 7 8633.71 8429.26 146.55 o -2 2 7 666.72 690.24 33.40 o 0 2 7 1276.67 1299.41 39.28 o 2 2 7 1072.86 1090.94 43.12 o -9 3 7 798.72 846.58 37.93 o -7 3 7 383.26 375.03 25.57 o -5 3 7 23.33 25.43 10.82 o -3 3 7 657.78 656.52 32.90 o -1 3 7 2870.13 2715.02 77.58 o 1 3 7 1709.29 1729.80 58.06 o -8 4 7 1.78 12.27 19.43 o -6 4 7 4789.16 4660.62 118.61 o -4 4 7 140.05 153.89 19.85 o -2 4 7 3822.03 3804.31 102.26 o 0 4 7 775.47 766.23 64.70 o -5 5 7 123.11 99.18 23.73 o -3 5 7 95.98 78.43 19.04 o -1 5 7 781.44 877.95 53.84 o -8 0 8 1692.28 1794.87 70.99 o -6 0 8 65.21 53.87 16.90 o -4 0 8 7941.29 8036.90 235.51 o -2 0 8 203.63 183.02 28.24 o 0 0 8 6391.16 6611.63 201.76 o -9 1 8 1489.50 1510.09 51.50 o -7 1 8 1611.82 1555.71 45.53 o -5 1 8 436.67 399.01 26.84 o -3 1 8 43.80 70.27 14.00 o -1 1 8 139.78 129.70 17.55 o 1 1 8 1305.93 1196.49 70.37 o -8 2 8 2094.79 2182.76 58.75 o -6 2 8 3606.92 3612.81 82.92 o -4 2 8 98.41 111.12 15.30 o -2 2 8 5617.31 5796.64 121.07 o 0 2 8 4.17 -0.43 13.26 o -7 3 8 2158.22 2078.55 66.65 o -5 3 8 593.42 528.57 37.67 o -3 3 8 138.75 124.75 19.64 o -1 3 8 182.12 221.36 24.18 o -6 4 8 2.89 -2.46 15.83 o -4 4 8 4220.07 4272.80 114.31 o -2 4 8 53.46 65.76 22.78 o -8 0 9 550.06 479.22 39.07 o -6 0 9 968.99 1035.77 54.68 o -4 0 9 234.53 239.71 42.00 o -2 0 9 2210.88 2266.51 113.70 o -7 1 9 2101.33 2106.50 61.53 o -5 1 9 1121.07 1148.61 46.28 o -3 1 9 1554.27 1545.66 55.16 o -6 2 9 650.73 698.98 32.63 o -4 2 9 4018.33 4170.13 132.93 o