# Acta C paper SK1529 # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' s92' _shelx_refln_list_code 4 _shelx_F_calc_maximum 299.54 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7701 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, -z-1/2' _cell_length_a 4.2494 _cell_length_b 14.9094 _cell_length_c 13.0958 _cell_angle_alpha 90.000 _cell_angle_beta 96.138 _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 4468.73 4323.54 209.24 o 4 0 0 1187.43 1149.84 108.20 o 1 1 0 2259.55 1726.27 227.49 o 2 1 0 1448.32 1306.15 106.51 o 3 1 0 2520.38 2591.19 201.94 o 4 1 0 167.46 119.17 27.55 o 5 1 0 3.78 59.40 42.50 o 1 2 0 5008.96 4864.07 105.91 o 2 2 0 21.40 16.84 2.57 o 3 2 0 10.96 24.74 9.64 o 4 2 0 41.17 50.81 27.15 o 5 2 0 496.77 339.55 61.31 o 1 3 0 8889.15 8489.33 214.21 o 2 3 0 2107.88 1915.77 223.04 o 3 3 0 4221.47 4231.65 247.80 o 4 3 0 168.86 167.39 15.30 o 5 3 0 0.02 -18.03 47.26 o 0 4 0 10421.63 8733.34 1269.56 o 1 4 0 357.13 363.84 13.81 o 2 4 0 159.93 152.97 8.79 o 3 4 0 18.95 -6.51 24.05 o 4 4 0 1457.46 1559.44 95.33 o 5 4 0 48.60 27.05 53.94 o 1 5 0 209.55 192.28 9.93 o 2 5 0 6805.27 6930.85 158.06 o 3 5 0 700.03 704.38 25.78 o 4 5 0 1414.76 1484.80 147.11 o 5 5 0 54.81 31.39 60.45 o 0 6 0 531.70 477.08 21.62 o 1 6 0 6692.36 6369.78 419.35 o 2 6 0 5.09 6.16 5.73 o 3 6 0 371.68 295.39 73.22 o 4 6 0 1763.57 1878.62 113.23 o 5 6 0 976.74 1053.99 149.11 o 1 7 0 3080.31 3272.79 90.39 o 2 7 0 97.66 86.21 9.05 o 3 7 0 1198.88 1238.59 44.61 o 4 7 0 12.38 12.07 15.26 o 5 7 0 0.69 132.75 90.84 o 0 8 0 3370.24 3404.54 114.51 o 1 8 0 2150.68 2240.38 55.03 o 2 8 0 7.17 3.05 7.92 o 3 8 0 1.22 9.56 11.03 o 4 8 0 416.68 388.90 27.08 o 1 9 0 18.23 21.04 9.68 o 2 9 0 5047.04 5553.57 151.59 o 3 9 0 5.18 -14.80 15.10 o 4 9 0 971.43 1069.18 112.55 o 0 10 0 4990.68 5244.35 174.53 o 1 10 0 2315.41 2457.26 73.04 o 2 10 0 209.15 186.29 16.92 o 3 10 0 280.41 266.17 19.90 o 4 10 0 160.75 131.58 41.24 o 1 11 0 3293.93 3385.51 123.27 o 2 11 0 27.76 15.56 13.90 o 3 11 0 1953.63 1877.51 90.63 o 4 11 0 0.09 -5.84 33.40 o 0 12 0 54.26 38.10 21.18 o 1 12 0 2410.96 2447.62 98.36 o 2 12 0 141.99 139.78 16.94 o 3 12 0 28.53 49.08 15.97 o 4 12 0 279.54 321.94 66.79 o 1 13 0 37.60 36.30 17.14 o 2 13 0 1512.25 1672.46 90.08 o 3 13 0 82.00 82.75 28.16 o 4 13 0 279.83 292.55 56.94 o 0 14 0 2921.37 3079.26 308.83 o 1 14 0 722.36 700.51 40.51 o 2 14 0 395.22 351.38 33.37 o 3 14 0 149.54 123.01 33.05 o 1 15 0 964.70 852.70 57.91 o 2 15 0 106.18 151.13 28.42 o 3 15 0 769.30 695.31 108.20 o 0 16 0 569.14 528.33 64.79 o 1 16 0 878.08 841.17 63.22 o 2 16 0 43.39 0.00 31.50 o 3 16 0 143.60 188.19 86.16 o 1 17 0 122.07 70.49 43.75 o 2 17 0 711.57 694.05 76.75 o 0 18 0 1785.47 1684.84 198.04 o 1 18 0 7.83 16.18 43.84 o 2 18 0 11.58 -51.26 51.26 o 1 19 0 253.08 239.25 66.63 o -5 0 1 773.07 695.65 96.85 o -3 0 1 7285.78 6953.62 396.58 o -1 0 1 21.66 25.80 1.91 o 1 0 1 32820.38 24512.08 832.04 o 3 0 1 180.81 178.47 9.17 o 5 0 1 497.91 531.67 94.01 o -5 1 1 104.18 161.14 45.67 o -4 1 1 0.60 21.01 25.19 o -3 1 1 52.69 51.75 18.90 o -2 1 1 3041.96 2598.64 101.18 o -1 1 1 7352.10 6633.25 156.27 o 1 1 1 266.38 309.62 10.40 o 2 1 1 1071.71 943.92 58.37 o 3 1 1 1371.62 1332.81 54.33 o 4 1 1 813.66 780.51 58.92 o 5 1 1 458.20 366.75 61.53 o -5 2 1 25.37 -20.24 46.34 o -4 2 1 1508.33 1505.81 138.76 o -3 2 1 131.38 131.47 9.21 o -2 2 1 326.34 314.39 13.53 o -1 2 1 128.31 138.55 7.44 o 0 2 1 59.30 69.56 5.45 o 1 2 1 7.93 9.59 2.69 o 2 2 1 2611.99 2380.10 112.39 o 3 2 1 53.31 13.06 15.66 o 4 2 1 85.12 30.82 30.11 o 5 2 1 7.80 6.68 75.98 o -5 3 1 84.59 60.95 58.61 o -4 3 1 2.99 4.51 38.24 o -3 3 1 241.92 218.24 37.90 o -2 3 1 6039.94 5951.44 137.51 o -1 3 1 963.69 873.31 28.13 o 0 3 1 6889.02 6425.96 167.08 o 1 3 1 349.53 380.96 11.55 o 2 3 1 1607.85 1411.39 107.37 o 3 3 1 1294.16 1378.93 48.97 o 4 3 1 699.87 764.62 44.97 o 5 3 1 96.16 29.22 51.60 o -5 4 1 107.24 119.56 76.64 o -4 4 1 41.85 36.80 12.65 o -3 4 1 1901.50 1864.05 95.12 o -2 4 1 370.16 306.32 88.02 o -1 4 1 786.01 759.72 21.06 o 0 4 1 147.97 150.97 6.97 o 1 4 1 10401.91 10153.53 221.53 o 2 4 1 482.93 473.74 15.55 o 3 4 1 162.30 167.50 9.33 o 4 4 1 142.50 181.41 16.40 o 5 4 1 232.81 154.79 67.46 o -5 5 1 695.85 625.01 104.20 o -4 5 1 21.60 -5.10 18.68 o -3 5 1 1709.40 1742.15 63.66 o -2 5 1 2150.45 2143.41 56.09 o -1 5 1 9725.23 9493.65 249.94 o 0 5 1 2261.43 2299.05 58.44 o 1 5 1 4614.00 4997.88 415.96 o 2 5 1 585.94 571.67 23.64 o 3 5 1 1939.19 1901.90 71.29 o 4 5 1 919.80 1089.32 68.24 o 5 5 1 145.34 82.82 75.98 o -5 6 1 1.67 71.47 60.45 o -4 6 1 1830.38 2068.43 175.18 o -3 6 1 375.44 391.89 27.60 o -2 6 1 542.81 533.30 17.43 o -1 6 1 1146.17 1253.24 45.03 o 0 6 1 6298.93 5981.25 217.24 o 1 6 1 2649.39 2715.85 64.43 o 2 6 1 4800.13 4884.96 118.95 o 3 6 1 54.32 56.17 8.32 o 4 6 1 18.44 17.56 14.85 o 5 6 1 167.09 159.97 91.17 o -5 7 1 174.56 164.31 93.34 o -4 7 1 118.80 138.43 31.73 o -3 7 1 87.93 85.44 12.94 o -2 7 1 1188.33 1176.91 31.66 o -1 7 1 972.37 973.65 35.12 o 0 7 1 1784.14 1854.83 49.58 o 1 7 1 790.59 878.66 29.12 o 2 7 1 1361.85 1359.52 38.78 o 3 7 1 12.54 19.58 8.89 o 4 7 1 255.18 291.26 21.70 o 5 7 1 19.77 70.63 66.29 o -4 8 1 191.42 184.50 11.89 o -3 8 1 1692.70 1731.11 59.42 o -2 8 1 127.17 130.69 10.43 o -1 8 1 4.73 9.22 13.98 o 0 8 1 2033.82 2121.62 80.67 o 1 8 1 4180.83 4134.55 101.64 o 2 8 1 1740.27 1758.72 56.06 o 3 8 1 90.64 80.28 10.50 o 4 8 1 303.08 278.50 40.33 o -4 9 1 10.30 9.79 12.77 o -3 9 1 1261.94 1334.95 51.48 o -2 9 1 505.08 551.21 22.20 o -1 9 1 5792.91 5762.81 160.92 o 0 9 1 478.45 466.01 19.05 o 1 9 1 46.52 48.19 11.65 o 2 9 1 16.35 10.95 11.23 o 3 9 1 1568.42 1572.68 81.80 o 4 9 1 61.55 59.11 29.56 o -4 10 1 503.69 436.89 78.98 o -3 10 1 636.16 593.09 28.11 o -2 10 1 104.92 108.25 14.60 o -1 10 1 12.01 9.21 10.89 o 0 10 1 4149.45 4010.11 176.35 o 1 10 1 2159.23 2210.20 76.80 o 2 10 1 1161.36 1226.91 46.10 o 3 10 1 42.33 23.38 18.15 o 4 10 1 121.93 100.52 49.26 o -4 11 1 141.92 125.90 45.25 o -3 11 1 16.38 -1.95 14.80 o -2 11 1 3339.23 3525.39 113.89 o -1 11 1 1.77 17.49 13.10 o 0 11 1 4097.44 3999.48 202.09 o 1 11 1 47.40 32.84 14.64 o 2 11 1 1956.27 1889.69 88.37 o 3 11 1 55.02 51.68 18.41 o 4 11 1 1233.70 1301.96 128.74 o -4 12 1 437.03 436.49 63.12 o -3 12 1 133.26 120.79 25.96 o -2 12 1 58.36 36.35 14.59 o -1 12 1 786.87 748.42 33.95 o 0 12 1 1244.34 1237.15 44.16 o 1 12 1 1628.55 1639.67 60.13 o 2 12 1 428.45 442.88 27.39 o 3 12 1 415.99 386.35 31.84 o 4 12 1 88.33 82.66 39.41 o -4 13 1 1.63 -39.41 41.24 o -3 13 1 558.66 488.84 46.18 o -2 13 1 209.67 196.22 25.02 o -1 13 1 445.73 430.97 31.99 o 0 13 1 510.04 450.94 25.68 o 1 13 1 26.24 30.45 25.40 o 2 13 1 9.43 -5.70 18.45 o 3 13 1 1289.74 1329.22 95.07 o 4 13 1 35.88 31.39 43.25 o -3 14 1 1133.49 1053.73 84.69 o -2 14 1 80.15 89.97 24.19 o -1 14 1 63.53 48.22 25.26 o 0 14 1 2704.21 2883.87 134.39 o 1 14 1 3306.42 3350.13 143.62 o 2 14 1 1100.94 1045.08 62.97 o 3 14 1 497.63 462.03 51.48 o -3 15 1 61.70 34.23 52.27 o -2 15 1 1744.43 1714.03 94.51 o -1 15 1 5.26 -5.96 22.11 o 0 15 1 1171.64 1164.75 58.08 o 1 15 1 3.18 -16.03 31.53 o 2 15 1 825.90 772.94 61.09 o 3 15 1 9.37 10.02 54.10 o -3 16 1 60.45 92.51 58.28 o -2 16 1 55.35 23.55 28.99 o -1 16 1 166.82 147.53 34.97 o 0 16 1 915.26 905.56 70.45 o 1 16 1 327.53 296.98 41.02 o 2 16 1 574.28 531.17 57.76 o -2 17 1 499.95 479.82 72.50 o -1 17 1 2264.72 2384.86 196.17 o 0 17 1 606.61 530.27 59.65 o 1 17 1 5.34 -7.11 44.26 o 2 17 1 37.62 45.04 40.56 o -2 18 1 108.97 90.00 61.45 o -1 18 1 6.46 39.85 52.26 o 0 18 1 13.65 24.84 42.72 o 1 18 1 868.11 859.69 95.75 o -1 19 1 409.26 414.61 68.11 o 0 19 1 324.43 323.86 58.29 o -4 0 2 386.99 341.64 54.10 o -2 0 2 13366.13 12660.94 451.89 o 0 0 2 2945.37 2740.09 80.81 o 2 0 2 13744.85 12790.49 520.93 o 4 0 2 797.49 753.76 94.34 o -5 1 2 264.58 217.76 53.24 o -4 1 2 293.80 249.21 38.99 o -3 1 2 54.54 35.10 24.55 o -2 1 2 1358.59 1176.78 61.89 o -1 1 2 684.36 598.80 21.41 o 0 1 2 5486.70 5255.67 121.99 o 1 1 2 2200.83 1897.14 53.26 o 2 1 2 2495.13 2760.20 66.74 o 3 1 2 350.95 332.35 16.50 o 4 1 2 1103.64 1028.15 79.05 o 5 1 2 71.39 86.28 41.33 o -5 2 2 72.68 56.95 49.66 o -4 2 2 21.11 16.81 37.99 o -3 2 2 2443.41 2304.61 84.91 o -2 2 2 6.27 10.83 3.35 o -1 2 2 2559.60 2590.00 56.55 o 0 2 2 218.95 240.27 7.67 o 1 2 2 7181.50 6853.91 169.10 o 2 2 2 60.59 55.05 5.47 o 3 2 2 1963.10 1972.70 133.95 o 4 2 2 40.84 36.81 6.85 o 5 2 2 145.24 238.78 84.83 o -5 3 2 159.72 176.33 67.96 o -4 3 2 238.07 391.07 70.30 o -3 3 2 22.26 30.51 6.87 o -2 3 2 173.32 162.72 9.99 o -1 3 2 6060.14 6106.27 142.68 o 0 3 2 1212.20 1154.15 50.35 o 1 3 2 5787.69 5316.79 191.83 o 2 3 2 20.06 19.84 5.00 o 3 3 2 623.43 647.92 21.62 o 4 3 2 331.11 320.39 28.70 o 5 3 2 269.19 262.33 62.95 o -5 4 2 85.95 45.25 63.29 o -4 4 2 641.94 709.34 71.36 o -3 4 2 314.09 304.44 18.49 o -2 4 2 3106.86 2630.57 83.94 o -1 4 2 5.56 0.34 3.50 o 0 4 2 670.21 695.21 27.34 o 1 4 2 1456.44 1570.91 45.43 o 2 4 2 6117.04 5768.78 225.28 o 3 4 2 58.20 33.53 19.00 o 4 4 2 5.62 -13.68 13.68 o 5 4 2 0.30 -49.26 82.99 o -5 5 2 419.43 264.00 90.34 o -4 5 2 351.44 306.06 39.47 o -3 5 2 2.85 5.94 4.00 o -2 5 2 6749.27 7161.70 151.46 o -1 5 2 3461.67 3524.75 96.71 o 0 5 2 12641.95 12313.27 415.79 o 1 5 2 2203.09 2294.72 51.85 o 2 5 2 634.74 683.31 39.96 o 3 5 2 615.03 648.65 25.22 o 4 5 2 1534.81 1681.16 99.23 o 5 5 2 180.84 245.63 76.14 o -5 6 2 54.00 139.10 89.84 o -4 6 2 217.91 216.37 40.99 o -3 6 2 3369.75 3470.14 107.98 o -2 6 2 398.64 378.71 19.70 o -1 6 2 1443.49 1483.01 37.20 o 0 6 2 138.50 183.85 13.38 o 1 6 2 2933.26 3068.81 70.92 o 2 6 2 1360.90 1402.10 39.01 o 3 6 2 2294.79 2358.85 67.66 o 4 6 2 192.96 190.12 15.78 o 5 6 2 6.67 -77.81 77.81 o -5 7 2 19.92 140.26 77.98 o -4 7 2 1.89 7.85 31.56 o -3 7 2 50.94 61.44 11.40 o -2 7 2 134.81 153.80 21.55 o -1 7 2 5466.21 5296.95 210.96 o 0 7 2 638.00 619.25 35.82 o 1 7 2 286.54 262.27 12.62 o 2 7 2 3.94 3.36 7.09 o 3 7 2 1960.22 2016.97 81.45 o 4 7 2 89.39 64.44 11.31 o 5 7 2 374.15 240.29 70.25 o -5 8 2 170.71 55.27 75.14 o -4 8 2 336.64 327.14 30.01 o -3 8 2 1049.47 1074.39 49.37 o -2 8 2 2168.11 2202.12 63.12 o -1 8 2 649.49 624.74 22.00 o 0 8 2 1942.64 2095.34 57.40 o 1 8 2 324.45 301.84 15.49 o 2 8 2 4681.39 4784.48 144.06 o 3 8 2 103.82 77.01 17.56 o 4 8 2 145.60 123.12 18.77 o -4 9 2 337.54 311.49 35.44 o -3 9 2 4.99 9.72 9.46 o -2 9 2 1426.17 1484.77 48.87 o -1 9 2 577.53 608.13 23.13 o 0 9 2 5202.89 5260.31 220.24 o 1 9 2 575.08 573.79 22.37 o 2 9 2 137.50 159.51 14.24 o 3 9 2 3.55 11.76 12.02 o 4 9 2 729.93 789.32 81.82 o -4 10 2 106.67 90.05 21.60 o -3 10 2 1125.02 1109.95 47.51 o -2 10 2 860.56 841.63 34.79 o -1 10 2 898.06 942.18 32.37 o 0 10 2 522.94 541.32 22.50 o 1 10 2 1679.81 1739.47 51.51 o 2 10 2 1667.98 1824.78 58.10 o 3 10 2 648.66 661.77 32.53 o 4 10 2 4.49 17.87 27.72 o -4 11 2 3.07 38.23 29.91 o -3 11 2 170.22 139.32 17.44 o -2 11 2 36.35 15.74 13.45 o -1 11 2 6148.17 6556.73 162.66 o 0 11 2 136.40 148.23 32.39 o 1 11 2 2186.59 2378.60 75.40 o 2 11 2 123.46 81.33 17.01 o 3 11 2 1454.05 1466.45 80.32 o 4 11 2 23.11 17.87 41.58 o -4 12 2 528.91 487.92 75.14 o -3 12 2 544.40 560.70 51.49 o -2 12 2 676.10 650.30 37.01 o -1 12 2 8.50 8.72 16.33 o 0 12 2 126.95 116.84 15.01 o 1 12 2 1400.33 1370.91 50.64 o 2 12 2 536.74 578.71 52.25 o 3 12 2 444.85 502.19 48.17 o 4 12 2 6.71 29.72 43.58 o -4 13 2 128.10 108.71 59.28 o -3 13 2 0.51 13.73 28.30 o -2 13 2 733.77 676.00 44.71 o -1 13 2 117.66 109.04 17.79 o 0 13 2 810.80 778.85 61.77 o 1 13 2 223.79 268.04 25.43 o 2 13 2 6.12 8.34 17.52 o 3 13 2 13.55 48.20 24.70 o -3 14 2 838.22 763.15 70.66 o -2 14 2 1584.81 1654.52 92.80 o -1 14 2 1325.47 1213.82 73.41 o 0 14 2 44.11 72.28 19.91 o 1 14 2 503.41 451.44 35.29 o 2 14 2 2477.51 2565.64 131.24 o 3 14 2 166.95 157.04 67.38 o -3 15 2 23.61 107.04 58.61 o -2 15 2 86.28 91.03 27.74 o -1 15 2 2619.66 2651.65 140.71 o 0 15 2 9.29 26.21 31.12 o 1 15 2 1147.07 1207.08 81.29 o 2 15 2 0.41 -1.98 27.40 o 3 15 2 296.97 357.67 78.31 o -3 16 2 598.18 495.10 80.82 o -2 16 2 212.73 211.82 42.72 o -1 16 2 41.17 22.03 29.19 o 0 16 2 15.21 33.62 36.12 o 1 16 2 972.70 991.06 69.10 o 2 16 2 200.98 193.90 51.06 o -2 17 2 173.40 214.73 51.59 o -1 17 2 796.92 660.04 70.66 o 0 17 2 2221.58 2291.69 168.51 o 1 17 2 502.17 443.73 66.84 o 2 17 2 8.98 21.01 40.88 o -1 18 2 2.09 10.05 52.14 o 0 18 2 499.44 448.65 57.33 o 1 18 2 274.44 252.12 58.03 o 0 19 2 296.78 207.71 57.81 o -5 0 3 110.13 54.94 54.94 o -3 0 3 2984.27 2884.61 205.89 o -1 0 3 89723.09 70822.76 3963.31 o 1 0 3 1821.89 2004.17 66.72 o 3 0 3 2991.98 3141.45 129.10 o 5 0 3 205.91 200.04 89.17 o -5 1 3 200.11 170.68 51.36 o -4 1 3 699.09 800.09 66.38 o -3 1 3 167.91 167.77 12.86 o -2 1 3 72.13 61.64 4.93 o -1 1 3 12028.05 10797.49 398.04 o 0 1 3 3800.25 3624.96 82.22 o 1 1 3 3984.54 4000.73 94.43 o 2 1 3 3123.81 3281.79 114.53 o 3 1 3 32.70 44.83 8.68 o 4 1 3 216.58 217.50 11.28 o 5 1 3 709.62 741.02 85.35 o -5 2 3 5.98 50.72 71.55 o -4 2 3 695.42 747.40 56.62 o -3 2 3 4.71 -4.29 9.15 o -2 2 3 6040.12 5552.30 331.93 o -1 2 3 935.65 814.83 29.47 o 0 2 3 81.32 94.07 5.97 o 1 2 3 109.54 127.44 8.41 o 2 2 3 2055.54 1918.31 63.75 o 3 2 3 115.78 127.77 8.97 o 4 2 3 742.26 762.78 29.17 o 5 2 3 4.86 -2.17 46.92 o -5 3 3 171.45 167.65 63.45 o -4 3 3 1317.85 1374.09 105.70 o -3 3 3 465.15 444.85 22.27 o -2 3 3 884.92 860.66 24.36 o -1 3 3 423.02 402.30 12.94 o 0 3 3 12776.90 12180.54 257.37 o 1 3 3 2480.68 2338.96 76.44 o 2 3 3 4920.75 5051.37 145.41 o 3 3 3 10.30 31.50 7.40 o 4 3 3 397.48 371.85 41.68 o 5 3 3 152.96 96.35 62.79 o -5 4 3 76.27 90.67 58.94 o -4 4 3 30.93 28.19 9.84 o -3 4 3 1510.89 1562.93 56.79 o -2 4 3 36.57 31.55 5.17 o -1 4 3 5637.76 5337.18 238.68 o 0 4 3 1681.76 1664.37 128.06 o 1 4 3 1714.80 1789.24 43.19 o 2 4 3 478.06 481.29 15.21 o 3 4 3 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