# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' cc in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 294.47 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7704 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 10.1010 _cell_length_b 10.6310 _cell_length_c 15.8310 _cell_angle_alpha 90.000 _cell_angle_beta 96.180 _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 -20 1270.43 1221.17 41.72 o 4 0 -20 1183.28 1284.75 51.65 o 3 1 -20 367.49 393.73 19.40 o 2 2 -20 16.45 24.04 12.07 o 1 3 -20 45.99 23.18 15.89 o 1 1 -19 305.19 296.19 11.42 o 3 1 -19 922.53 923.76 41.75 o 5 1 -19 1242.19 1234.81 39.08 o 0 2 -19 751.50 745.02 25.83 o 2 2 -19 737.08 704.90 24.41 o 4 2 -19 594.28 601.41 40.56 o 1 3 -19 879.04 896.01 35.10 o 3 3 -19 428.69 500.83 18.22 o 5 3 -19 15.73 28.77 12.32 o 0 4 -19 638.72 654.96 29.14 o 2 4 -19 28.69 24.75 8.24 o 4 4 -19 1687.05 1639.45 41.20 o 1 5 -19 307.13 295.36 27.15 o 0 0 -18 145.67 205.96 21.19 o 2 0 -18 201.71 241.72 20.53 o 4 0 -18 2163.44 2070.16 69.54 o 6 0 -18 1555.75 1586.06 67.55 o 1 1 -18 782.66 800.95 17.00 o 3 1 -18 593.97 574.31 22.89 o 5 1 -18 591.37 513.60 46.55 o 7 1 -18 680.32 694.54 59.93 o 0 2 -18 204.56 245.69 16.56 o 2 2 -18 1288.51 1264.41 29.05 o 4 2 -18 410.43 459.74 23.29 o 6 2 -18 229.68 280.42 38.41 o -1 3 -18 19.88 20.53 10.60 o 1 3 -18 52.92 50.95 12.44 o 3 3 -18 32.70 29.27 14.51 o 5 3 -18 367.93 383.87 34.91 o 0 4 -18 980.83 983.43 35.76 o 2 4 -18 1606.23 1588.68 34.35 o 4 4 -18 258.94 326.21 16.97 o 6 4 -18 47.87 69.98 19.05 o -1 5 -18 309.86 277.48 21.19 o 1 5 -18 395.05 422.66 16.55 o 3 5 -18 147.37 164.87 22.16 o 5 5 -18 1898.27 1892.95 41.06 o 0 6 -18 653.76 625.15 35.10 o 2 6 -18 248.65 264.79 15.76 o -1 1 -17 1056.89 1028.43 17.63 o 1 1 -17 142.39 142.70 11.41 o 3 1 -17 57.88 96.58 26.16 o 5 1 -17 312.02 314.04 38.74 o 7 1 -17 645.99 714.29 43.96 o 0 2 -17 882.77 932.51 14.49 o 2 2 -17 1821.50 1810.46 35.93 o 4 2 -17 1271.20 1245.58 44.39 o 6 2 -17 1356.49 1428.98 45.10 o 8 2 -17 666.57 695.59 57.61 o -1 3 -17 347.43 364.89 17.88 o 1 3 -17 1564.61 1583.24 26.96 o 3 3 -17 4167.84 3972.47 65.51 o 5 3 -17 1490.13 1513.11 34.52 o 7 3 -17 253.62 287.09 22.54 o -2 4 -17 996.25 878.79 39.73 o 0 4 -17 682.85 675.30 20.96 o 2 4 -17 119.73 120.58 13.20 o 4 4 -17 465.70 473.30 19.16 o 6 4 -17 578.14 581.39 25.15 o -1 5 -17 397.49 396.02 23.18 o 1 5 -17 76.78 90.77 14.99 o 3 5 -17 420.54 441.33 21.93 o 5 5 -17 246.71 300.60 21.94 o -2 6 -17 109.97 121.85 16.56 o 0 6 -17 79.97 100.66 21.85 o 2 6 -17 148.53 166.26 11.96 o 4 6 -17 9.00 15.10 15.11 o -1 7 -17 1355.54 1427.13 52.32 o 1 7 -17 347.48 367.43 13.32 o 3 7 -17 487.88 545.92 19.92 o 0 0 -16 6905.00 6998.55 158.94 o 2 0 -16 2035.09 2119.83 76.82 o 4 0 -16 4520.51 4633.69 127.15 o 6 0 -16 1145.50 1099.32 56.29 o 8 0 -16 1282.78 1305.27 70.86 o -1 1 -16 1693.10 1547.26 19.13 o 1 1 -16 2047.58 1983.88 41.21 o 3 1 -16 200.27 206.54 20.66 o 5 1 -16 1604.05 1543.91 51.81 o 7 1 -16 712.32 699.78 36.49 o 9 1 -16 611.88 671.95 42.36 o -2 2 -16 950.90 917.86 22.52 o 0 2 -16 333.79 334.72 10.20 o 2 2 -16 1081.96 1053.65 21.21 o 4 2 -16 1314.88 1276.66 36.58 o 6 2 -16 824.42 845.41 43.24 o 8 2 -16 8.33 10.19 26.98 o -3 3 -16 163.98 182.78 15.23 o -1 3 -16 176.62 162.37 4.81 o 1 3 -16 308.82 350.92 17.54 o 3 3 -16 152.50 160.43 13.18 o 5 3 -16 307.07 297.61 22.09 o 7 3 -16 31.35 34.72 19.55 o -2 4 -16 587.20 641.71 23.18 o 0 4 -16 343.14 345.90 11.19 o 2 4 -16 518.37 508.20 15.64 o 4 4 -16 1185.88 1203.39 42.91 o 6 4 -16 919.52 915.43 33.97 o 8 4 -16 579.31 602.08 30.73 o -3 5 -16 378.98 397.34 29.80 o -1 5 -16 2092.34 2069.50 77.48 o 1 5 -16 1471.53 1489.41 29.10 o 3 5 -16 1073.28 1069.71 51.62 o 5 5 -16 239.86 279.39 21.70 o 7 5 -16 735.89 768.75 30.96 o -2 6 -16 365.43 392.71 37.09 o 0 6 -16 1951.18 1910.18 32.53 o 2 6 -16 2236.78 2240.23 38.17 o 4 6 -16 448.40 456.76 20.31 o 6 6 -16 314.96 341.44 22.63 o -3 7 -16 265.91 235.10 35.76 o -1 7 -16 76.70 63.58 37.75 o 1 7 -16 291.27 226.64 30.63 o 3 7 -16 1010.09 997.27 26.32 o 5 7 -16 431.76 452.15 23.69 o -2 8 -16 92.80 123.84 23.18 o 0 8 -16 344.57 339.05 14.89 o 2 8 -16 86.29 93.51 13.14 o 4 8 -16 101.66 82.84 29.96 o -1 1 -15 1614.58 1594.07 21.21 o 1 1 -15 1775.52 1752.26 33.89 o 3 1 -15 2084.95 2104.07 51.33 o 5 1 -15 779.40 791.28 31.80 o 7 1 -15 121.52 109.53 24.30 o 9 1 -15 277.89 269.76 33.93 o -2 2 -15 3332.25 3220.47 74.83 o 0 2 -15 1491.45 1500.77 20.77 o 2 2 -15 2143.34 2150.29 42.89 o 4 2 -15 1035.10 1037.03 33.09 o 6 2 -15 1223.68 1204.79 88.41 o 8 2 -15 1212.55 1250.25 49.58 o -3 3 -15 3498.18 3430.40 72.18 o -1 3 -15 1872.12 1869.45 24.85 o 1 3 -15 550.13 563.64 18.10 o 3 3 -15 2146.40 2055.54 39.59 o 5 3 -15 1810.21 1813.47 63.47 o 7 3 -15 1784.61 1831.62 55.24 o 9 3 -15 502.99 587.57 40.99 o -4 4 -15 458.30 463.57 22.52 o -2 4 -15 737.09 742.37 25.17 o 0 4 -15 1049.59 998.05 16.94 o 2 4 -15 1120.06 1062.17 22.20 o 4 4 -15 1547.96 1528.95 36.38 o 6 4 -15 237.71 211.65 19.95 o 8 4 -15 405.81 381.31 35.32 o -3 5 -15 139.23 184.10 15.23 o -1 5 -15 331.08 333.52 11.40 o 1 5 -15 568.86 524.60 16.53 o 3 5 -15 470.63 437.62 20.18 o 5 5 -15 30.12 31.00 15.28 o 7 5 -15 16.31 24.53 19.94 o -4 6 -15 332.86 354.96 21.19 o -2 6 -15 208.93 185.43 33.77 o 0 6 -15 1069.55 1115.28 22.42 o 2 6 -15 233.01 277.30 13.87 o 4 6 -15 154.58 165.79 16.33 o 6 6 -15 38.04 44.36 18.76 o -3 7 -15 150.60 187.43 22.35 o -1 7 -15 126.45 159.78 14.43 o 1 7 -15 1671.26 1630.93 29.50 o 3 7 -15 2073.31 2086.67 39.85 o 5 7 -15 685.92 622.49 32.71 o 7 7 -15 285.50 446.35 101.32 o -2 8 -15 1310.45 1373.19 43.82 o 0 8 -15 1537.89 1583.27 28.22 o 2 8 -15 210.37 188.58 24.18 o 4 8 -15 340.87 364.69 20.53 o -1 9 -15 438.44 470.13 34.11 o 1 9 -15 222.65 224.12 13.62 o 3 9 -15 246.11 222.76 13.30 o -2 0 -14 1430.16 1348.72 18.21 o 0 0 -14 9814.07 9983.27 250.33 o 2 0 -14 5172.22 5225.07 152.32 o 4 0 -14 6667.72 6703.19 177.48 o 6 0 -14 1498.26 1519.18 94.70 o 8 0 -14 915.47 967.53 96.69 o 10 0 -14 367.77 384.76 57.61 o -1 1 -14 2291.46 2306.61 26.65 o 1 1 -14 4991.09 4909.01 80.73 o 3 1 -14 328.24 317.74 18.66 o 5 1 -14 992.42 979.84 42.14 o 7 1 -14 1298.38 1310.00 70.22 o 9 1 -14 1365.94 1494.89 65.28 o -2 2 -14 960.27 990.71 24.50 o 0 2 -14 1733.29 1763.59 27.33 o 2 2 -14 2255.03 2198.66 50.23 o 4 2 -14 2.84 7.91 23.19 o 6 2 -14 613.28 527.95 31.40 o 8 2 -14 685.22 690.69 47.88 o 10 2 -14 400.42 400.58 39.30 o -3 3 -14 270.52 252.98 19.87 o -1 3 -14 832.24 810.80 11.63 o 1 3 -14 350.38 362.08 13.27 o 3 3 -14 2343.23 2255.65 45.65 o 5 3 -14 80.35 79.30 18.93 o 7 3 -14 176.20 111.79 46.20 o 9 3 -14 55.10 55.15 21.59 o -4 4 -14 361.48 340.39 15.23 o -2 4 -14 2895.29 2888.03 83.44 o 0 4 -14 2891.12 2968.99 43.86 o 2 4 -14 1186.05 1158.68 25.90 o 4 4 -14 641.11 692.51 22.20 o 6 4 -14 1376.45 1303.73 39.58 o 8 4 -14 1998.74 2081.12 56.92 o -5 5 -14 1339.47 1325.14 33.77 o -3 5 -14 1336.18 1367.53 38.41 o -1 5 -14 1852.54 1869.12 27.26 o 1 5 -14 2936.53 2776.66 48.17 o 3 5 -14 1806.75 1863.36 53.74 o 5 5 -14 1657.59 1690.10 42.10 o 7 5 -14 459.27 464.69 28.74 o 9 5 -14 263.11 317.48 28.38 o -4 6 -14 1405.14 1419.45 34.05 o -2 6 -14 1497.59 1483.67 22.10 o 0 6 -14 171.13 169.87 9.83 o 2 6 -14 1377.47 1359.96 30.35 o 4 6 -14 2756.80 2658.46 53.73 o 6 6 -14 1791.00 1633.86 40.99 o 8 6 -14 306.50 330.20 26.63 o -5 7 -14 156.69 174.17 16.10 o -3 7 -14 363.55 406.40 23.47 o -1 7 -14 616.40 603.67 15.23 o 1 7 -14 232.78 237.68 22.75 o 3 7 -14 91.26 110.33 26.00 o 5 7 -14 115.83 143.41 22.72 o 7 7 -14 678.83 729.74 35.55 o -4 8 -14 49.58 59.13 15.68 o -2 8 -14 169.15 163.73 18.93 o 0 8 -14 373.65 379.67 13.57 o 2 8 -14 173.31 198.24 15.56 o 4 8 -14 256.54 287.26 25.72 o 6 8 -14 485.15 563.04 28.91 o -3 9 -14 555.38 567.30 26.86 o -1 9 -14 1477.64 1516.58 33.67 o 1 9 -14 1262.76 1341.20 24.72 o 3 9 -14 22.88 17.69 11.07 o 5 9 -14 207.91 217.40 22.56 o 0 10 -14 302.78 318.63 38.73 o 2 10 -14 322.65 311.75 24.57 o -1 1 -13 3232.59 3208.32 39.06 o 1 1 -13 205.30 183.90 18.21 o 3 1 -13 1221.46 1175.98 50.21 o 5 1 -13 2126.34 2149.63 72.18 o 7 1 -13 1037.20 1070.75 40.45 o 9 1 -13 137.65 164.61 29.73 o -2 2 -13 4822.24 4788.66 99.34 o 0 2 -13 3434.59 3416.84 42.71 o 2 2 -13 6250.96 6288.54 117.52 o 4 2 -13 3250.36 3196.47 65.48 o 6 2 -13 1132.89 1162.13 40.20 o 8 2 -13 961.97 967.43 43.90 o 10 2 -13 1293.42 1332.57 91.06 o -3 3 -13 3597.19 3513.84 74.83 o -1 3 -13 3986.16 3870.88 51.31 o 1 3 -13 2846.30 2742.48 44.46 o 3 3 -13 4070.67 3862.36 58.98 o 5 3 -13 1239.66 1190.66 37.80 o 7 3 -13 458.95 436.12 31.75 o 9 3 -13 2632.26 2567.15 74.03 o -4 4 -13 881.60 883.43 34.44 o -2 4 -13 2759.79 2707.52 65.49 o 0 4 -13 1605.25 1553.56 27.49 o 2 4 -13 1459.48 1399.93 38.10 o 4 4 -13 1339.38 1333.20 33.54 o 6 4 -13 2188.70 2145.64 50.02 o 8 4 -13 444.94 520.43 48.52 o 10 4 -13 143.81 161.64 26.13 o -5 5 -13 379.61 381.28 22.43 o -3 5 -13 347.09 331.68 16.85 o -1 5 -13 1063.69 1045.74 15.24 o 1 5 -13 1210.06 1240.22 25.71 o 3 5 -13 258.12 296.78 20.03 o 5 5 -13 797.22 777.55 26.69 o 7 5 -13 119.23 146.77 24.34 o 9 5 -13 66.47 70.56 25.60 o -6 6 -13 261.43 264.62 16.05 o -4 6 -13 610.58 622.48 25.12 o -2 6 -13 1191.39 1185.59 16.36 o 0 6 -13 127.77 126.16 10.39 o 2 6 -13 330.69 389.23 14.28 o 4 6 -13 218.74 243.01 18.06 o 6 6 -13 837.38 873.51 30.66 o 8 6 -13 96.22 162.64 26.47 o -5 7 -13 974.19 971.75 36.05 o -3 7 -13 2140.66 2031.98 50.28 o -1 7 -13 688.63 668.23 13.90 o 1 7 -13 268.38 285.77 12.19 o 3 7 -13 1140.92 1162.67 22.70 o 5 7 -13 1529.43 1596.48 46.94 o 7 7 -13 1315.56 1268.44 39.51 o -4 8 -13 695.80 715.75 31.45 o -2 8 -13 1865.54 1877.15 36.42 o 0 8 -13 3006.19 3130.50 54.03 o 2 8 -13 1799.93 1799.96 29.32 o 4 8 -13 796.03 774.52 25.99 o 6 8 -13 847.98 937.73 36.63 o -3 9 -13 503.29 546.13 32.10 o -1 9 -13 76.29 77.24 12.22 o 1 9 -13 1726.39 1746.50 35.22 o 3 9 -13 619.88 618.36 24.28 o 5 9 -13 337.98 396.41 29.10 o -2 10 -13 462.99 502.32 26.43 o 0 10 -13 230.95 258.30 21.88 o 2 10 -13 85.42 86.74 13.73 o 4 10 -13 850.86 903.39 75.01 o -2 0 -12 5665.52 5640.30 108.61 o 0 0 -12 6896.81 6660.81 162.25 o 2 0 -12 5049.52 5078.06 147.68 o 4 0 -12 2232.51 2092.68 68.21 o 6 0 -12 6949.08 6833.65 190.06 o 8 0 -12 3205.53 3291.99 112.58 o 10 0 -12 1101.62 1131.11 71.52 o -3 1 -12 1297.50 1341.04 23.18 o -1 1 -12 3565.51 3484.98 41.45 o 1 1 -12 2296.81 2223.39 52.76 o 3 1 -12 4557.10 4439.30 81.42 o 5 1 -12 2036.28 2062.79 59.36 o 7 1 -12 2397.37 2404.84 74.21 o 9 1 -12 970.44 1029.44 46.35 o 11 1 -12 178.32 159.82 42.08 o -4 2 -12 2966.19 2685.38 48.34 o -2 2 -12 1308.72 1292.03 29.80 o 0 2 -12 1158.49 1143.91 18.92 o 2 2 -12 1724.46 1684.93 36.67 o 4 2 -12 1574.77 1508.84 40.26 o 6 2 -12 304.71 388.16 72.85 o 8 2 -12 69.34 74.48 24.30 o 10 2 -12 572.26 558.43 40.88 o -3 3 -12 189.63 194.70 11.92 o -1 3 -12 727.48 705.14 17.92 o 1 3 -12 2967.37 2999.02 47.96 o 3 3 -12 355.05 362.31 16.07 o 5 3 -12 396.02 359.74 25.77 o 7 3 -12 233.75 257.11 34.42 o 9 3 -12 88.52 102.10 28.38 o 11 3 -12 103.91 148.93 27.50 o -4 4 -12 2055.04 2042.39 44.41 o -2 4 -12 90.98 98.74 7.26 o 0 4 -12 1354.50 1314.63 22.58 o 2 4 -12 3668.30 3576.81 61.58 o 4 4 -12 2914.37 2966.63 54.15 o 6 4 -12 414.99 407.01 37.94 o 8 4 -12 915.53 862.59 38.58 o 10 4 -12 995.42 1032.41 41.39 o -5 5 -12 1718.14 1744.62 36.51 o -3 5 -12 1012.48 961.14 15.58 o -1 5 -12 3291.93 3279.15 41.03 o 1 5 -12 6062.19 5777.25 69.74 o 3 5 -12 1850.70 1906.39 61.55 o 5 5 -12 1602.10 1659.35 37.40 o 7 5 -12 3043.10 3001.35 61.08 o 9 5 -12 819.73 815.02 41.82 o -8 6 -12 1030.88 1143.69 58.94 o -6 6 -12 452.89 488.41 30.87 o -4 6 -12 2051.27 1980.28 42.32 o -2 6 -12 6236.20 6267.05 74.30 o 0 6 -12 4551.29 4452.77 55.97 o 2 6 -12 540.45 542.38 16.63 o 4 6 -12 1722.40 1614.64 35.70 o 6 6 -12 2814.41 2831.47 60.74 o 8 6 -12 1983.23 1977.05 56.07 o -7 7 -12 1218.14 1298.65 62.91 o -5 7 -12 280.26 327.17 25.23 o -3 7 -12 143.52 151.32 10.07 o -1 7 -12 922.89 887.88 24.55 o 1 7 -12 1198.02 1183.12 26.83 o 3 7 -12 271.49 284.36 27.84 o 5 7 -12 99.68 107.19 21.31 o 7 7 -12 145.05 153.28 22.11 o 9 7 -12 316.74 289.06 37.07 o -6 8 -12 53.08 45.03 17.43 o -4 8 -12 217.49 243.36 21.19 o -2 8 -12 29.07 43.15 14.25 o 0 8 -12 12.03 9.39 14.44 o 2 8 -12 369.12 354.11 15.82 o 4 8 -12 90.31 98.55 9.78 o 6 8 -12 51.14 55.05 20.38 o 8 8 -12 63.42 74.13 26.18 o -5 9 -12 236.33 280.39 22.11 o -3 9 -12 80.07 80.48 15.85 o -1 9 -12 451.46 512.70 20.01 o 1 9 -12 918.10 970.18 25.00 o 3 9 -12 454.62 461.80 22.62 o 5 9 -12 731.30 758.88 35.25 o 7 9 -12 47.42 70.32 21.34 o -2 10 -12 858.27 872.84 27.47 o 0 10 -12 552.28 569.68 28.22 o 2 10 -12 863.41 866.79 24.96 o 4 10 -12 1562.37 1747.62 41.24 o -1 11 -12 2276.60 2269.93 50.49 o 1 11 -12 507.99 515.45 30.10 o -3 1 -11 1398.15 1395.34 25.17 o -1 1 -11 7621.97 7340.73 112.37 o 1 1 -11 2062.67 2029.83 36.91 o 3 1 -11 1517.73 1423.93 42.77 o 5 1 -11 966.99 959.99 34.10 o 7 1 -11 3262.41 3187.07 85.14 o 9 1 -11 513.17 502.90 65.56 o 11 1 -11 778.65 766.77 73.18 o -4 2 -11 2740.79 2776.11 55.63 o -2 2 -11 7688.32 7869.40 180.79 o 0 2 -11 4277.93 4169.05 53.97 o 2 2 -11 7906.43 7979.29 137.12 o 4 2 -11 6392.95 6286.89 116.16 o 6 2 -11 5664.59 5503.68 109.47 o 8 2 -11 686.02 696.36 62.56 o 10 2 -11 1255.74 1288.01 53.07 o -3 3 -11 10414.69 10034.92 229.80 o -1 3 -11 1667.08 1610.49 21.12 o 1 3 -11 1752.06 1745.39 29.52 o 3 3 -11 4843.04 4820.12 70.94 o 5 3 -11 7744.07 7575.57 174.77 o 7 3 -11 1456.64 1478.84 47.24 o 9 3 -11 851.05 813.54 50.66 o 11 3 -11 704.14 741.82 37.53 o -6 4 -11 458.79 407.28 35.76 o -4 4 -11 1934.86 1967.66 43.83 o -2 4 -11 1130.20 1062.18 14.24 o 0 4 -11 7336.29 7126.53 83.72 o 2 4 -11 3829.24 3787.08 58.86 o 4 4 -11 1367.98 1324.81 30.50 o 6 4 -11 1637.33 1515.64 41.50 o 8 4 -11 2086.00 1982.94 55.37 o 10 4 -11 924.23 919.42 42.82 o -7 5 -11 374.14 390.72 37.09 o -5 5 -11 72.97 81.32 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