# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 060429c in C2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1084.76 _exptl_crystal_F_000 2072.00 _reflns_d_resolution_high 0.8406 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' _cell_length_a 26.4493 _cell_length_b 14.0784 _cell_length_c 11.8024 _cell_angle_alpha 90.000 _cell_angle_beta 114.882 _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 0 636.17 591.89 49.54 o 4 0 0 63115.95 71736.27 434.98 o 6 0 0 2651.95 2984.94 71.04 o 8 0 0 436.01 483.33 46.93 o 10 0 0 9295.85 9184.53 181.89 o 12 0 0 824.01 1075.13 151.86 o 14 0 0 34575.07 35453.84 434.32 o 16 0 0 2179.68 2043.73 135.79 o 18 0 0 33640.23 36159.92 496.59 o 20 0 0 1282.47 1501.06 283.59 o 22 0 0 963.56 845.74 278.61 o 24 0 0 37.63 44.57 167.17 o 26 0 0 213.11 162.22 232.79 o 28 0 0 1556.22 1462.45 417.24 o 1 1 0 57429.23 60416.54 316.72 o 3 1 0 4185.19 4542.79 63.37 o 5 1 0 25668.97 27499.13 290.62 o 7 1 0 27681.22 27754.42 226.77 o 9 1 0 10959.94 11069.12 136.42 o 11 1 0 1096.63 1085.11 68.00 o 13 1 0 1523.47 1441.93 68.85 o 15 1 0 480.16 428.55 52.27 o 17 1 0 11.91 -26.21 46.45 o 19 1 0 10570.47 10671.67 225.89 o 21 1 0 730.75 807.83 292.85 o 23 1 0 2006.54 2149.21 412.97 o 25 1 0 153.24 147.41 161.59 o 27 1 0 350.92 465.91 189.31 o 0 2 0 202327.61 217510.89 1353.47 o 2 2 0 11437.76 12428.36 134.53 o 4 2 0 51406.13 56056.42 604.32 o 6 2 0 5879.35 5487.35 103.23 o 8 2 0 5898.10 6314.84 116.39 o 10 2 0 12280.12 12817.89 181.97 o 12 2 0 610.39 626.91 65.31 o 14 2 0 21450.51 22230.59 266.70 o 16 2 0 982.35 901.36 83.33 o 18 2 0 16451.49 16876.12 244.03 o 20 2 0 2592.20 3063.79 187.92 o 22 2 0 1169.73 1035.02 266.20 o 24 2 0 14.51 -85.26 137.89 o 26 2 0 481.54 195.09 168.89 o 28 2 0 1028.67 1553.94 295.79 o 1 3 0 4054.34 4129.00 117.59 o 3 3 0 9138.67 9831.74 144.61 o 5 3 0 30727.61 31804.46 309.65 o 7 3 0 2542.59 2502.64 78.46 o 9 3 0 12263.83 11932.92 176.30 o 11 3 0 1169.90 1130.94 80.02 o 13 3 0 6971.90 6448.38 152.32 o 15 3 0 607.79 637.39 120.20 o 17 3 0 116.67 68.66 59.98 o 19 3 0 763.24 792.95 113.38 o 21 3 0 1482.24 1726.11 159.94 o 23 3 0 1714.91 2270.47 302.78 o 25 3 0 193.84 304.34 168.55 o 27 3 0 547.70 391.62 208.70 o 0 4 0 52036.75 53425.63 552.81 o 2 4 0 9783.30 10069.96 158.64 o 4 4 0 23055.32 24280.03 475.53 o 6 4 0 5283.50 4805.47 108.52 o 8 4 0 22870.64 22263.69 248.74 o 10 4 0 29224.90 28867.98 304.75 o 12 4 0 1827.32 1780.34 129.92 o 14 4 0 3977.37 3755.39 133.15 o 16 4 0 42.61 -37.85 53.53 o 18 4 0 11621.71 11701.26 284.38 o 20 4 0 2495.41 2645.61 228.21 o 22 4 0 2167.30 2749.58 617.88 o 24 4 0 80.98 -112.77 138.90 o 26 4 0 1879.08 2541.31 333.73 o 1 5 0 7563.20 6956.64 134.42 o 3 5 0 4490.06 4596.62 122.66 o 5 5 0 7520.59 7628.08 162.93 o 7 5 0 10602.24 10918.91 204.82 o 9 5 0 3349.71 3436.23 111.64 o 11 5 0 3182.62 3640.64 144.91 o 13 5 0 4462.42 4388.51 137.76 o 15 5 0 987.43 890.41 94.10 o 17 5 0 809.66 798.96 100.66 o 19 5 0 1887.43 2382.41 353.51 o 21 5 0 1034.91 1036.03 142.25 o 23 5 0 1299.59 1724.39 386.97 o 25 5 0 363.53 427.73 232.18 o 27 5 0 477.00 510.01 247.56 o 0 6 0 29115.98 29020.41 433.09 o 2 6 0 10359.94 11001.79 187.55 o 4 6 0 4629.44 4305.48 132.08 o 6 6 0 26122.43 27937.74 345.01 o 8 6 0 34361.36 35580.02 410.26 o 10 6 0 17469.72 16955.64 292.38 o 12 6 0 1069.71 1100.94 96.89 o 14 6 0 4276.90 4390.78 148.69 o 16 6 0 254.02 295.00 80.72 o 18 6 0 3783.66 4090.65 197.36 o 20 6 0 1647.27 1979.12 180.22 o 22 6 0 5481.33 6023.98 247.97 o 24 6 0 1109.44 905.17 335.56 o 26 6 0 2431.75 2497.63 487.94 o 1 7 0 14509.90 13700.91 222.36 o 3 7 0 22974.14 24048.25 305.09 o 5 7 0 5101.84 5113.67 157.52 o 7 7 0 13552.71 14121.12 264.21 o 9 7 0 601.49 741.46 96.57 o 11 7 0 519.56 402.51 84.84 o 13 7 0 79.76 72.22 72.57 o 15 7 0 1294.56 1369.66 134.87 o 17 7 0 1026.62 1081.71 163.75 o 19 7 0 2176.51 2107.69 218.22 o 21 7 0 891.79 531.25 154.80 o 23 7 0 106.11 99.41 136.17 o 25 7 0 625.51 413.58 299.66 o 0 8 0 1919.41 1916.79 146.62 o 2 8 0 4801.88 4241.95 136.25 o 4 8 0 6301.86 5807.22 162.53 o 6 8 0 4012.66 3870.85 169.78 o 8 8 0 20254.88 20187.20 341.22 o 10 8 0 4479.20 4253.10 176.14 o 12 8 0 3640.80 3672.25 179.30 o 14 8 0 57.60 -18.52 77.64 o 16 8 0 2786.54 3334.83 471.33 o 18 8 0 1629.14 1760.89 205.14 o 20 8 0 1286.15 1213.47 195.84 o 22 8 0 4337.05 4874.74 447.79 o 24 8 0 263.94 201.92 197.18 o 1 9 0 2766.67 2990.84 198.25 o 3 9 0 6498.36 6146.44 173.55 o 5 9 0 5737.39 5329.64 167.32 o 7 9 0 1070.07 1025.86 134.10 o 9 9 0 1375.55 1301.49 130.31 o 11 9 0 2122.17 2270.09 171.04 o 13 9 0 2502.51 2537.15 185.84 o 15 9 0 967.78 939.87 137.01 o 17 9 0 378.10 591.24 152.57 o 19 9 0 1120.11 584.31 157.47 o 21 9 0 566.95 477.87 157.54 o 23 9 0 293.57 320.32 165.66 o 0 10 0 379.01 283.24 104.07 o 2 10 0 2210.01 2128.98 163.68 o 4 10 0 7673.58 7723.73 254.37 o 6 10 0 8648.56 8027.21 296.33 o 8 10 0 5730.00 6150.44 251.57 o 10 10 0 6085.40 6345.34 468.01 o 12 10 0 1464.50 1653.94 161.44 o 14 10 0 1335.13 1492.03 163.62 o 16 10 0 1875.55 1810.87 218.09 o 18 10 0 782.62 445.78 155.33 o 20 10 0 678.70 514.10 179.80 o 22 10 0 995.10 991.32 205.83 o 1 11 0 1078.63 1217.27 191.05 o 3 11 0 161.26 83.13 93.52 o 5 11 0 633.21 484.62 118.31 o 7 11 0 203.73 110.71 97.52 o 9 11 0 2046.27 2398.51 306.46 o 11 11 0 156.00 64.56 101.95 o 13 11 0 1115.56 1131.95 176.18 o 15 11 0 1091.60 934.85 213.20 o 17 11 0 852.47 853.22 221.67 o 19 11 0 305.10 6.01 199.35 o 21 11 0 83.89 3.25 185.60 o 0 12 0 8040.08 6697.77 479.15 o 2 12 0 1749.68 2405.06 267.01 o 4 12 0 11053.08 10204.02 415.82 o 6 12 0 1519.69 1429.66 302.77 o 8 12 0 4603.96 4611.67 349.84 o 10 12 0 960.69 848.97 153.72 o 12 12 0 138.44 186.40 122.62 o 14 12 0 2297.72 2359.81 367.78 o 16 12 0 140.85 61.89 169.59 o 18 12 0 322.50 113.78 197.43 o 1 13 0 815.91 950.46 208.71 o 3 13 0 22.21 85.52 137.80 o 5 13 0 2364.98 2313.74 352.30 o 7 13 0 329.20 295.55 159.77 o 9 13 0 370.78 411.00 187.17 o 11 13 0 76.59 142.59 172.43 o 13 13 0 280.18 25.52 183.75 o 15 13 0 673.11 421.58 205.85 o 17 13 0 22.59 75.90 172.50 o 0 14 0 7024.03 7598.00 560.99 o 2 14 0 429.61 425.28 228.46 o 4 14 0 2143.46 2687.56 323.92 o 6 14 0 39.77 -83.83 162.99 o 8 14 0 313.36 268.69 186.20 o 10 14 0 1092.81 1284.70 356.02 o 12 14 0 428.73 485.12 360.33 o 14 14 0 3939.43 4477.60 594.41 o 1 15 0 64.24 -48.07 153.36 o 3 15 0 279.61 -21.32 170.10 o 5 15 0 960.78 1116.24 252.06 o 7 15 0 506.51 586.21 213.13 o 9 15 0 295.07 402.65 199.91 o 11 15 0 91.32 -24.42 181.35 o 0 16 0 1485.10 2053.03 429.62 o 2 16 0 123.65 179.11 191.76 o 4 16 0 934.35 1168.72 259.17 o 6 16 0 356.60 370.00 210.97 o 8 16 0 73.61 35.61 192.77 o -28 0 1 370.22 702.09 292.23 o -26 0 1 741.24 844.50 309.56 o -24 0 1 41.00 27.24 167.17 o -22 0 1 6522.10 7345.43 532.51 o -20 0 1 5.23 -58.41 92.56 o -18 0 1 139.01 31.41 69.97 o -16 0 1 440.60 309.59 74.12 o -14 0 1 3978.74 4073.98 141.46 o -12 0 1 10840.64 9950.34 198.88 o -10 0 1 1443.29 1457.92 78.64 o -8 0 1 18649.30 19743.17 228.99 o -6 0 1 89.27 72.49 31.12 o -4 0 1 51.67 -89.16 99.06 o -2 0 1 5786.47 5528.88 139.91 o 0 0 1 46951.91 55124.13 599.24 o 2 0 1 21128.74 21353.83 260.67 o 4 0 1 65430.93 67295.32 445.48 o 6 0 1 9615.46 10950.09 167.16 o 8 0 1 3892.98 4092.86 152.10 o 10 0 1 805.28 835.88 68.26 o 12 0 1 1303.86 1251.79 122.81 o 14 0 1 8590.81 9095.75 222.94 o 16 0 1 1429.21 1302.09 126.36 o 18 0 1 3738.88 3707.68 238.34 o 20 0 1 2918.72 3848.66 451.91 o 22 0 1 421.17 496.54 276.13 o 24 0 1 0.29 -271.14 182.00 o 26 0 1 3.21 -96.58 198.12 o -29 1 1 104.22 241.16 292.85 o -27 1 1 3038.79 3525.10 375.70 o -25 1 1 243.69 324.46 161.28 o -23 1 1 5353.65 5508.85 335.55 o -21 1 1 147.58 184.73 97.18 o -19 1 1 282.23 171.33 66.35 o -17 1 1 853.31 693.11 68.26 o -15 1 1 4399.15 4550.41 111.60 o -13 1 1 18348.97 19092.09 206.79 o -11 1 1 6342.74 6556.90 104.81 o -9 1 1 70304.86 78033.26 376.24 o -7 1 1 24384.03 28456.36 219.20 o -5 1 1 14018.91 14599.13 195.15 o -3 1 1 2955.79 3102.03 56.58 o -1 1 1 10313.79 11487.29 260.36 o 1 1 1 84227.11 95843.73 673.63 o 3 1 1 3160.05 3238.40 67.49 o 5 1 1 61609.39 68185.79 364.31 o 7 1 1 354.89 313.07 33.56 o 9 1 1 5069.25 5049.88 123.11 o 11 1 1 826.16 840.29 55.99 o 13 1 1 835.89 704.62 58.22 o 15 1 1 13968.10 14442.69 226.17 o 17 1 1 242.64 154.62 68.82 o 19 1 1 10521.52 11753.56 291.42 o 21 1 1 1184.41 1528.46 216.68 o 23 1 1 302.49 234.48 159.97 o 25 1 1 51.61 114.53 165.42 o 27 1 1 123.90 157.05 178.46 o -28 2 1 284.67 341.56 193.31 o -26 2 1 31.30 -120.61 145.90 o -24 2 1 46.31 -59.45 122.88 o -22 2 1 4659.32 4660.22 232.29 o -20 2 1 11.47 -92.89 69.07 o -18 2 1 565.16 417.30 64.24 o -16 2 1 508.12 419.48 53.37 o -14 2 1 482.78 400.01 49.97 o -12 2 1 1998.91 2029.53 80.07 o -10 2 1 547.52 528.74 52.13 o -8 2 1 22834.80 23777.01 213.25 o -6 2 1 1332.19 1396.91 49.36 o -4 2 1 654.38 654.34 34.57 o -2 2 1 8219.71 9404.46 116.41 o 0 2 1 39333.89 42805.17 357.54 o 2 2 1 3312.37 3022.97 86.88 o 4 2 1 12193.46 12922.10 195.74 o 6 2 1 1981.82 2030.04 70.97 o 8 2 1 5826.54 5822.13 123.57 o 10 2 1 2931.85 2868.19 79.24 o 12 2 1 126.01 152.12 41.04 o 14 2 1 12927.97 12685.95 234.64 o 16 2 1 517.77 374.95 69.41 o 18 2 1 898.76 723.98 88.15 o 20 2 1 1619.00 1321.75 212.32 o 22 2 1 170.19 125.98 151.44 o 24 2 1 81.20 338.17 175.36 o 26 2 1 179.76 156.22 190.44 o -27 3 1 2224.21 2316.77 320.85 o -25 3 1 673.03 913.53 223.71 o -23 3 1 1545.06 1749.22 197.63 o -21 3 1 2570.56 2519.67 209.63 o -19 3 1 3336.51 3468.82 182.57 o -17 3 1 6207.49 6262.79 141.01 o -15 3 1 2584.15 2462.70 120.36 o -13 3 1 2025.15 1916.77 128.01 o -11 3 1 1619.28 1614.42 77.31 o -9 3 1 29608.58 29660.30 263.29 o -7 3 1 4049.98 4205.86 90.07 o -5 3 1 49415.50 53259.93 612.20 o -3 3 1 42922.91 46636.05 335.74 o -1 3 1 7656.66 7107.76 108.33 o 1 3 1 55055.35 56171.52 498.96 o 3 3 1 1630.65 1660.65 91.90 o 5 3 1 2815.45 2627.39 102.01 o 7 3 1 2563.86 2284.06 82.17 o 9 3 1 14080.96 14347.99 210.48 o 11 3 1 11221.94 11397.65 200.66 o 13 3 1 5477.78 5234.81 120.98 o 15 3 1 1364.43 1340.59 107.40 o 17 3 1 1905.12 1968.26 168.19 o 19 3 1 6233.94 5985.58 214.41 o 21 3 1 1351.97 1570.63 308.01 o 23 3 1 151.41 68.20 154.03 o 25 3 1 602.04 1137.38 260.92 o 27 3 1 101.16 107.69 185.94 o -28 4 1 272.92 400.22 213.30 o -26 4 1 59.74 38.06 166.18 o -24 4 1 142.15 31.22 142.94 o -22 4 1 3863.83 4021.63 232.31 o -20 4 1 645.47 458.22 105.40 o -18 4 1 130.06 71.68 72.98 o -16 4 1 1652.55 1802.75 112.41 o -14 4 1 3424.38 3214.86 113.42 o -12 4 1 1381.40 1419.92 88.63 o -10 4 1 3262.31 3196.74 99.89 o -8 4 1 11502.70 11738.90 166.04 o -6 4 1 984.77 892.51 55.74 o -4 4 1 965.46 866.74 67.74 o -2 4 1 6492.93 6754.23 101.22 o 0 4 1 25224.81 26315.11 243.86 o 2 4 1 3626.39 3913.96 118.46 o 4 4 1 434.29 386.30 63.87 o 6 4 1 6855.27 6863.24 215.71 o 8 4 1 2302.89 2145.86 94.77 o 10 4 1 298.20 297.50 67.95 o 12 4 1 5197.33 4952.60 145.39 o 14 4 1 15326.55 16291.99 272.54 o 16 4 1 276.09 231.49 73.52 o 18 4 1 1640.21 1716.35 135.37 o 20 4 1 1149.44 1258.55 192.21 o 22 4 1 937.31 920.98 181.93 o 24 4 1 121.47 110.21 177.75 o 26 4 1 673.89 652.51 230.61 o -27 5 1 889.39 1199.87 382.62 o -25 5 1 392.80 420.46 185.51 o -23 5 1 1307.24 1466.98 195.21 o -21 5 1 3549.57 4039.31 208.87 o -19 5 1 2184.15 2542.13 178.37 o -17 5 1 7896.93 8839.39 239.82 o -15 5 1 3293.01 3284.05 121.60 o -13 5 1 752.67 778.32 77.61 o -11 5 1 9942.22 10724.93 187.98 o -9 5 1 4029.24 3750.95 106.80 o -7 5 1 8139.14 7878.11 168.60 o -5 5 1 5398.75 5095.24 132.13 o -3 5 1 5225.54 4683.23 101.05 o -1 5 1 4798.63 5128.88 102.87 o 1 5 1 7188.26 7000.37 190.68 o 3 5 1 32792.86 34749.93 903.79 o 5 5 1 590.04 700.83 86.23 o 7 5 1 17632.73 19763.25 290.18 o 9 5 1 9529.91 9358.89 186.91 o 11 5 1 4885.59 4363.61 138.72 o 13 5 1 5923.03 5782.57 167.35 o 15 5 1 1502.29 1593.92 125.52 o 17 5 1 2996.78 3310.98 206.41 o 19 5 1 2805.53 2892.56 204.40 o 21 5 1 2292.74 2575.48 251.08 o 23 5 1 1448.43 1228.36 405.55 o 25 5 1 1909.76 1512.94 378.92 o -26 6 1 107.62 11.14 240.22 o -24 6 1 41.36 18.35 137.03 o -22 6 1 1094.19 682.82 160.94 o -20 6 1 68.11 -25.32 90.46 o -18 6 1 55.80 -30.38 79.73 o -16 6 1 312.33 384.11 96.38 o -14 6 1 4746.53 4581.29 144.15 o -12 6 1 11916.24 11789.37 213.14 o -10 6 1 7700.48 7532.69 162.23 o -8 6 1 3597.48 3818.17 132.67 o -6 6 1 8591.71 9092.29 194.44 o -4 6 1 467.41 455.80 56.23 o -2 6 1 26783.16 28296.00 358.04 o 0 6 1 6013.97 6069.38 140.18 o 2 6 1 9686.84 9668.00 212.68 o 4 6 1 12061.38 12047.72 253.00 o 6 6 1 6212.64 6068.18 191.09 o 8 6 1 1909.32 1730.59 126.48 o 10 6 1 923.46 945.98 153.88 o 12 6 1 1776.16 1772.12 134.24 o 14 6 1 2992.60 3166.40 165.10 o 16 6 1 1188.47 1055.19 117.20 o 18 6 1 176.78 31.82 89.62 o 20 6 1 1195.45 1307.91 164.29 o 22 6 1 1865.15 1899.42 238.89 o 24 6 1 1063.70 1106.90 265.58 o -25 7 1 43.09 -115.43 157.05 o -23 7 1 475.06 237.24 219.18 o -21 7 1 3054.34 3120.36 547.80 o -19 7 1 1799.11 2005.68 208.60 o -17 7 1 6788.44 7059.94 370.23 o -15 7 1 690.69 609.61 90.97 o -13 7 1 1404.60 1550.51 113.41 o -11 7 1 182.94 86.36 67.72 o -9 7 1 136.44 65.12 61.11 o -7 7 1 25204.92 25747.56 662.46 o -5 7 1 12231.53 11776.61 185.07 o -3 7 1 18803.93 19235.57 233.13 o -1 7 1 31343.72 32907.55 349.49 o 1 7 1 1058.93 997.10 86.18 o 3 7 1 6501.99 7060.10 202.51 o 5 7 1 4692.25 4681.29 176.57 o 7 7 1 282.90 314.28 88.65 o 9 7 1 7990.92 7325.08 207.05 o 11 7 1 2601.96 2543.79 209.48 o 13 7 1 6179.31 6147.20 207.74 o 15 7 1 671.84 524.00 92.77 o 17 7 1 1476.96 1651.19 147.30 o 19 7 1 363.13 195.55 111.04 o 21 7 1 239.50 256.17 118.63 o 23 7 1 1398.73 1655.86 289.65 o -24 8 1 40.57 -43.94 176.43 o -22 8 1 825.09 728.33 166.98 o -20 8 1 181.33 102.53 130.34 o -18 8 1 62.00 -45.30 99.72 o -16 8 1 901.07 716.09 146.74 o -14 8 1 3821.45 3690.58 173.35 o -12 8 1 3737.99 3357.19 278.64 o -10 8 1 130.30 111.99 70.78 o -8 8 1 6515.00 6147.52 190.31 o -6 8 1 9141.42 8573.05 171.65 o -4 8 1 100.49 141.64 56.64 o -2 8 1 22267.12 21707.10 340.79 o 0 8 1 5421.18 5109.30 148.97 o 2 8 1 3223.27 3286.97 172.66 o 4 8 1 2716.90 2554.77 187.72 o 6 8 1 7569.88 7040.55 281.89 o 8 8 1 4140.44 3742.81 178.74 o 10 8 1 742.35 533.53 130.50 o 12 8 1 3150.03 3497.82 248.92 o 14 8 1 1382.10 1523.33 152.51 o 16 8 1 909.53 697.45 120.54 o 18 8 1 348.83 313.76 131.75 o 20 8 1 1052.15 875.81 230.18 o 22 8 1 553.17 752.89 220.64 o 24 8 1 656.93 321.94 341.77 o -23 9 1 115.45 63.56 151.55 o -21 9 1 1690.76 1913.95 236.73 o -19 9 1 3158.03 3502.34 278.01 o -17 9 1 5789.48 5614.84 382.19 o -15 9 1 3441.55 4056.09 297.59 o -13 9 1 3149.66 3362.18 188.21 o -11 9 1 285.13 256.06 87.52 o -9 9 1 1975.68 1902.25 160.30 o -7 9 1 6238.13 6256.18 197.75 o -5 9 1 10324.88 9418.62 235.67 o -3 9 1 12207.49 11874.78 227.50 o -1 9 1 12072.55 11337.03 290.81 o 1 9 1 616.81 530.41 102.05 o 3 9 1 3025.24 2745.77 157.10 o 5 9 1 4506.12 3939.96 184.82 o 7 9 1 4095.73 4266.09 197.19 o 9 9 1 9355.48 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