# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Template texray.inf' _shelx_refln_list_code 4 _shelx_F_calc_maximum 246.59 _exptl_crystal_F_000 678.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.4417 _cell_length_b 12.9566 _cell_length_c 13.4401 _cell_angle_alpha 108.045 _cell_angle_beta 103.177 _cell_angle_gamma 106.853 _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 1 0 0 18819.96 10861.35 438.81 o 2 0 0 12161.22 14728.09 331.38 o 3 0 0 1150.99 875.69 28.95 o 4 0 0 600.21 458.35 22.73 o 5 0 0 653.92 714.13 50.81 o 6 0 0 59.96 84.29 18.12 o 7 0 0 1560.23 1450.79 85.65 o 8 0 0 1419.53 1429.52 67.97 o 9 0 0 2149.53 2053.60 89.24 o -10 1 0 36.87 25.93 33.51 o -9 1 0 46.72 18.20 24.18 o -8 1 0 7.53 -5.51 21.19 o -7 1 0 503.19 477.43 31.34 o -6 1 0 4670.99 4601.05 117.21 o -5 1 0 4304.73 4352.44 140.64 o -4 1 0 10913.84 11757.35 343.66 o -3 1 0 6033.08 7252.43 218.82 o -2 1 0 28210.97 30790.83 686.45 o -1 1 0 9536.56 9828.93 266.47 o 1 1 0 27.21 21.36 8.24 o 2 1 0 5881.56 6149.71 141.85 o 3 1 0 135.17 84.59 36.28 o 4 1 0 151.71 190.11 34.74 o 5 1 0 2529.26 2612.74 71.35 o 6 1 0 6388.66 6319.45 200.81 o 7 1 0 5746.97 5624.77 313.47 o 8 1 0 2498.61 2187.39 162.75 o 9 1 0 2005.98 1820.67 121.98 o -10 2 0 797.16 755.30 52.35 o -9 2 0 882.38 918.41 55.64 o -8 2 0 3594.73 3629.78 130.45 o -7 2 0 6649.56 7035.51 462.46 o -6 2 0 11238.09 11251.96 264.54 o -5 2 0 2507.97 2361.04 66.33 o -4 2 0 8004.12 8812.86 205.74 o -3 2 0 382.11 212.27 14.80 o -2 2 0 10036.16 12664.33 428.51 o -1 2 0 3274.80 3292.63 142.17 o 0 2 0 5201.96 3787.09 157.37 o 1 2 0 24500.05 28182.53 797.50 o 2 2 0 18921.14 20627.03 462.49 o 3 2 0 15670.30 17089.58 386.69 o 4 2 0 2239.65 2134.64 66.34 o 5 2 0 2869.96 2762.26 98.51 o 6 2 0 1178.78 1063.13 56.00 o 7 2 0 1268.19 1297.87 108.15 o 8 2 0 132.53 161.57 30.18 o 9 2 0 213.00 211.24 48.53 o -10 3 0 1379.24 1396.42 71.83 o -9 3 0 1886.22 1953.48 85.56 o -8 3 0 6111.24 5809.35 255.67 o -7 3 0 3228.84 3185.26 89.85 o -6 3 0 3296.35 3709.52 142.66 o -5 3 0 34.53 56.40 17.86 o -4 3 0 881.33 898.57 33.57 o -3 3 0 4281.47 4083.26 121.51 o -2 3 0 4389.79 5338.61 152.65 o -1 3 0 35669.86 42332.73 1192.77 o 0 3 0 36205.15 38516.48 1087.37 o 1 3 0 45598.16 49183.84 1388.09 o 2 3 0 10201.30 9998.06 293.61 o 3 3 0 6307.97 6395.05 151.21 o 4 3 0 1447.57 1324.59 87.82 o 6 3 0 2.26 1.77 20.14 o 7 3 0 25.14 -3.96 21.82 o 8 3 0 1217.42 1146.71 95.11 o -10 4 0 333.45 383.51 39.17 o -9 4 0 54.99 57.91 26.27 o -8 4 0 15.98 34.80 18.89 o -7 4 0 185.07 183.28 24.14 o -6 4 0 76.35 119.79 20.34 o -5 4 0 6668.29 6914.87 166.75 o -4 4 0 3965.35 3687.70 114.63 o -3 4 0 9225.88 10085.30 282.04 o -2 4 0 19356.62 21775.86 883.54 o -1 4 0 18865.71 20687.95 588.26 o 0 4 0 9205.20 10197.91 295.74 o 1 4 0 6845.85 6285.15 188.72 o 2 4 0 2266.07 2472.23 85.79 o 3 4 0 238.34 206.08 46.60 o 4 4 0 190.96 235.94 27.64 o 5 4 0 20.36 26.63 21.59 o 6 4 0 1772.67 1710.07 75.70 o 7 4 0 934.93 1035.71 58.73 o 8 4 0 1350.49 1343.15 105.80 o -10 5 0 30.08 17.98 36.69 o -9 5 0 1097.10 1113.71 87.89 o -8 5 0 2129.13 2013.15 81.81 o -7 5 0 6334.72 6306.12 192.75 o -6 5 0 7296.15 7199.96 215.33 o -5 5 0 18488.65 18978.16 551.15 o -4 5 0 4690.46 5046.12 152.23 o -3 5 0 6649.38 6394.63 284.76 o -2 5 0 114.67 115.12 14.28 o -1 5 0 30.05 30.21 12.30 o 0 5 0 278.03 362.14 24.13 o 1 5 0 975.83 921.33 42.86 o 2 5 0 7204.72 7968.31 242.06 o 3 5 0 2043.81 1742.25 71.89 o 4 5 0 2527.25 2425.72 93.80 o 5 5 0 1486.16 1480.74 77.89 o 6 5 0 2225.29 2243.37 139.53 o 7 5 0 385.86 335.90 60.02 o 8 5 0 672.78 726.54 80.96 o -10 6 0 1073.61 1120.50 90.71 o -9 6 0 2510.04 2432.74 141.19 o -8 6 0 1626.23 1558.01 102.48 o -7 6 0 6973.22 6700.35 251.25 o -6 6 0 2906.70 2743.27 99.35 o -5 6 0 4056.90 4208.81 134.83 o -4 6 0 872.91 666.95 56.91 o -3 6 0 350.96 421.99 26.13 o -2 6 0 4591.89 5017.01 202.58 o -1 6 0 1212.00 761.13 45.35 o 0 6 0 14821.86 15149.46 438.86 o 1 6 0 13767.78 14034.56 409.97 o 2 6 0 14337.24 14509.12 427.33 o 3 6 0 4022.24 3870.40 133.46 o 4 6 0 3377.74 3491.27 125.67 o 5 6 0 708.24 712.26 49.76 o 6 6 0 560.16 589.68 73.45 o 7 6 0 2.29 9.82 47.45 o -10 7 0 215.51 210.45 49.62 o -9 7 0 440.20 340.95 54.60 o -8 7 0 60.45 74.39 39.22 o -7 7 0 750.63 750.73 69.91 o -6 7 0 8.87 24.55 36.33 o -5 7 0 758.01 698.95 65.50 o -4 7 0 9987.55 10438.50 446.25 o -3 7 0 2395.07 2462.24 84.44 o -2 7 0 8146.52 8751.10 259.94 o -1 7 0 4823.68 4926.22 222.37 o 0 7 0 5406.35 5207.38 163.14 o 1 7 0 1598.81 1306.03 65.32 o 2 7 0 6017.07 5806.19 187.33 o 3 7 0 1024.77 922.02 55.80 o 4 7 0 542.01 423.10 53.98 o 5 7 0 3.48 8.70 23.59 o 6 7 0 26.84 38.64 45.57 o 7 7 0 329.78 376.12 71.43 o -10 8 0 285.68 274.44 55.54 o -9 8 0 31.11 36.69 35.75 o -8 8 0 1224.63 1003.14 85.94 o -7 8 0 1179.23 1205.65 92.15 o -6 8 0 6318.68 6701.39 307.73 o -5 8 0 6853.15 7043.93 317.99 o -4 8 0 11083.00 12146.03 357.98 o -3 8 0 2674.93 2834.43 130.07 o -2 8 0 4897.65 4598.91 146.21 o -1 8 0 344.10 334.89 43.48 o 0 8 0 1228.63 1080.37 62.51 o 1 8 0 323.07 230.69 39.90 o 2 8 0 113.31 115.45 28.65 o 3 8 0 1889.80 2144.08 107.28 o 4 8 0 1448.30 1148.79 114.69 o 5 8 0 973.81 950.71 89.63 o 6 8 0 174.01 329.61 63.26 o -10 9 0 895.03 890.04 86.16 o -9 9 0 324.44 310.55 56.19 o -8 9 0 2795.59 2701.54 155.35 o -7 9 0 1479.02 1560.46 105.95 o -6 9 0 7198.82 7614.18 347.02 o -5 9 0 3918.80 4170.60 170.58 o -4 9 0 4733.57 5289.87 236.12 o -3 9 0 15.60 46.20 19.35 o -2 9 0 50.09 40.49 27.88 o -1 9 0 1182.56 1124.04 81.39 o 0 9 0 209.82 221.72 36.15 o 1 9 0 5121.90 4896.07 162.06 o 2 9 0 2200.67 2173.08 90.04 o 3 9 0 4670.35 4039.30 145.61 o 4 9 0 1620.15 1658.47 115.05 o 5 9 0 1210.51 1397.03 110.42 o -10 10 0 639.28 670.78 78.65 o -9 10 0 374.34 396.42 64.49 o -8 10 0 1084.02 1136.17 96.85 o -7 10 0 238.38 289.53 55.75 o -6 10 0 720.48 760.98 75.54 o -5 10 0 114.99 125.95 42.90 o -4 10 0 405.98 458.65 114.79 o -3 10 0 4004.46 4130.22 136.52 o -2 10 0 1221.45 1111.97 55.48 o -1 10 0 1651.40 1630.88 104.07 o 0 10 0 1515.92 1406.87 132.63 o 1 10 0 3698.73 3595.08 290.87 o 2 10 0 1079.57 1111.06 92.88 o 3 10 0 1837.98 2075.87 153.58 o 4 10 0 105.65 117.65 49.04 o 5 10 0 156.41 175.93 59.44 o -10 11 0 198.98 124.72 53.95 o -9 11 0 97.66 129.64 51.93 o -8 11 0 6.97 -22.75 39.36 o -7 11 0 398.48 441.55 63.41 o -6 11 0 761.13 896.25 80.81 o -4 11 0 3445.75 3020.97 162.13 o -3 11 0 6527.89 6221.78 287.65 o -2 11 0 1920.41 1923.03 77.60 o -1 11 0 1698.54 1427.77 232.19 o 0 11 0 342.04 286.09 31.32 o 1 11 0 535.78 642.10 72.65 o 2 11 0 121.07 125.42 29.90 o 3 11 0 110.51 154.26 50.34 o 4 11 0 500.19 515.51 71.93 o -9 12 0 655.65 559.42 75.98 o -8 12 0 217.54 258.69 56.48 o -7 12 0 1738.25 1685.26 119.16 o -5 12 0 4611.66 4678.43 233.49 o -4 12 0 1623.27 1653.34 111.58 o -3 12 0 1447.40 1468.24 102.26 o -2 12 0 7.60 -22.46 30.62 o -1 12 0 230.71 147.88 40.41 o 0 12 0 146.23 150.93 42.03 o 1 12 0 149.45 132.85 29.70 o 2 12 0 1090.48 1237.67 67.33 o 3 12 0 694.01 684.14 76.34 o -9 13 0 779.39 909.04 93.31 o -8 13 0 348.28 437.73 70.27 o -7 13 0 578.80 482.50 64.56 o -6 13 0 387.60 264.76 55.61 o -5 13 0 230.79 307.88 57.49 o -4 13 0 124.45 99.01 42.61 o -3 13 0 77.33 102.55 41.09 o -2 13 0 766.54 621.82 67.24 o -1 13 0 407.70 444.66 56.84 o 0 13 0 1102.82 1215.31 109.09 o 1 13 0 733.41 825.49 70.45 o 2 13 0 740.98 925.14 88.18 o -8 14 0 15.78 53.30 39.65 o -7 14 0 6.41 -14.44 38.06 o -6 14 0 428.11 267.43 55.83 o -5 14 0 636.63 686.45 74.60 o -4 14 0 2365.99 2122.48 134.33 o -3 14 0 1564.25 1492.65 107.39 o -2 14 0 2242.20 2247.86 136.50 o -1 14 0 429.49 519.26 62.47 o 0 14 0 519.44 573.93 67.38 o -7 15 0 272.10 402.27 67.45 o -6 15 0 1205.44 1183.33 100.68 o -5 15 0 733.24 779.33 80.96 o -4 15 0 1513.67 1374.71 105.44 o -3 15 0 597.19 645.36 74.31 o -2 15 0 635.02 594.16 67.16 o -1 15 0 20.13 53.44 34.02 o -4 16 0 46.77 100.17 41.67 o 3 -16 1 662.57 667.03 74.82 o 4 -16 1 682.66 656.34 75.47 o 5 -16 1 160.41 158.88 47.81 o 1 -15 1 1000.04 1169.61 89.84 o 2 -15 1 1703.92 1844.00 119.96 o 3 -15 1 777.28 741.99 75.69 o 4 -15 1 324.74 389.85 60.67 o 5 -15 1 10.61 68.61 41.67 o 6 -15 1 1.38 54.45 39.43 o 7 -15 1 245.44 313.22 61.17 o -1 -14 1 212.18 256.45 52.07 o 0 -14 1 354.76 355.28 36.51 o 1 -14 1 57.20 33.37 32.35 o 2 -14 1 233.27 178.02 47.23 o 3 -14 1 106.76 99.16 40.01 o 4 -14 1 27.70 -44.42 29.61 o 5 -14 1 650.26 678.94 75.76 o 6 -14 1 285.24 309.39 57.70 o 7 -14 1 1157.92 1244.93 99.30 o 8 -14 1 836.89 1000.83 93.31 o -2 -13 1 168.58 268.51 55.61 o -1 -13 1 40.41 77.67 29.68 o 0 -13 1 8.64 36.18 38.67 o 1 -13 1 844.79 841.50 50.79 o 2 -13 1 870.08 889.03 77.85 o 3 -13 1 3807.71 3570.06 186.54 o 4 -13 1 1652.59 1759.79 114.69 o 5 -13 1 2398.00 2252.55 138.45 o 6 -13 1 426.33 397.93 59.87 o 7 -13 1 660.57 506.55 67.96 o 8 -13 1 98.87 74.96 41.53 o 9 -13 1 137.41 142.42 57.42 o -3 -12 1 120.50 142.35 50.12 o -2 -12 1 67.39 105.51 45.86 o -1 -12 1 1222.65 1323.19 67.14 o 0 -12 1 674.62 675.29 46.52 o 1 -12 1 4056.41 3912.82 135.79 o 2 -12 1 2620.35 2664.13 146.10 o 3 -12 1 5056.54 4705.51 229.73 o 4 -12 1 1205.28 1053.26 83.78 o 6 -12 1 15.56 68.46 41.45 o 7 -12 1 0.36 -18.78 38.35 o 8 -12 1 240.85 212.33 53.88 o 9 -12 1 405.36 441.48 71.64 o -4 -11 1 284.72 262.09 59.73 o -3 -11 1 1209.49 1379.84 101.40 o -2 -11 1 918.10 944.56 57.39 o -1 -11 1 2698.99 2447.77 96.59 o 0 -11 1 332.00 357.51 34.12 o 1 -11 1 3011.35 3150.57 113.01 o 2 -11 1 137.59 133.23 21.02 o 3 -11 1 1055.44 1051.18 53.81 o 4 -11 1 448.56 455.74 82.62 o 5 -11 1 335.04 345.50 56.77 o 6 -11 1 1080.88 1196.33 95.48 o 7 -11 1 750.51 659.95 75.83 o 8 -11 1 1468.20 1478.93 110.35 o 9 -11 1 1062.43 951.00 92.15 o -5 -10 1 1523.65 1717.83 125.52 o -4 -10 1 1363.37 1465.71 109.49 o -3 -10 1 2249.63 2208.50 132.89 o -2 -10 1 426.77 526.49 42.46 o -1 -10 1 1137.04 1137.07 72.40 o 0 -10 1 440.47 428.12 35.89 o 1 -10 1 103.13 152.70 27.21 o 2 -10 1 1827.90 1236.45 232.80 o 3 -10 1 1745.81 1832.92 74.09 o 4 -10 1 9377.35 10196.75 343.15 o 5 -10 1 2949.18 3045.38 108.55 o 6 -10 1 2078.38 1951.46 125.30 o 7 -10 1 933.35 908.60 85.08 o 8 -10 1 1346.89 1428.73 107.03 o 9 -10 1 248.05 293.36 56.26 o 10 -10 1 205.66 256.09 58.79 o -6 -9 1 402.15 605.86 81.03 o -5 -9 1 853.68 1001.12 89.26 o -4 -9 1 257.51 167.62 52.29 o -3 -9 1 394.73 424.24 39.97 o -2 -9 1 816.77 762.85 77.75 o -1 -9 1 659.11 848.66 96.59 o 0 -9 1 2277.88 2164.53 83.06 o 1 -9 1 2750.88 2592.68 93.77 o 2 -9 1 9993.59 6174.62 265.77 o 3 -9 1 5942.95 6555.26 389.12 o 4 -9 1 8740.95 9906.87 297.85 o 5 -9 1 2979.54 3044.47 107.64 o 6 -9 1 614.11 694.83 71.71 o 7 -9 1 6.96 10.47 38.93 o 8 -9 1 143.40 130.21 44.78 o 9 -9 1 432.73 345.50 59.44 o 10 -9 1 418.80 427.91 65.86 o -6 -8 1 199.26 252.41 60.38 o -5 -8 1 31.62 58.43 46.29 o -4 -8 1 1224.35 954.15 79.05 o -3 -8 1 1399.01 1464.37 125.92 o -2 -8 1 7238.02 7241.00 227.96 o -1 -8 1 2220.50 1853.19 74.69 o 0 -8 1 4970.95 5238.47 166.15 o 1 -8 1 3421.77 3429.58 114.36 o 2 -8 1 5042.77 4188.44 597.73 o 3 -8 1 278.54 272.68 25.76 o 4 -8 1 1221.95 1223.82 54.10 o 5 -8 1 508.37 446.32 54.67 o 6 -8 1 51.56 74.24 41.60 o 7 -8 1 1605.98 1517.13 104.29 o 8 -8 1 394.41 356.77 55.54 o 9 -8 1 1637.15 1497.63 102.55 o 10 -8 1 964.23 852.85 81.68 o -7 -7 1 191.01 235.87 61.96 o -6 -7 1 1057.41 1078.97 97.64 o -5 -7 1 1439.25 1396.38 104.36 o -4 -7 1 5083.93 5292.31 258.87 o -3 -7 1 5858.20 5461.88 522.15 o -2 -7 1 7903.08 7539.47 233.76 o -1 -7 1 1074.33 1108.83 51.23 o 0 -7 1 1787.49 1587.20 62.25 o 1 -7 1 194.53 171.32 20.34 o 2 -7 1 944.00 947.95 143.18 o 3 -7 1 1613.28 1552.65 59.80 o 4 -7 1 3484.91 3323.72 163.22 o 5 -7 1 9888.86 10181.18 439.03 o 6 -7 1 2261.73 2125.88 125.74 o 8 -7 1 950.10 891.27 82.04 o 9 -7 1 908.27 866.72 80.60 o 10 -7 1 271.55 242.08 53.08 o -7 -6 1 601.62 762.28 81.46 o -6 -6 1 2163.22 2065.79 134.55 o -5 -6 1 1372.81 1261.18 93.60 o -4 -6 1 2073.20 2096.86 85.63 o -3 -6 1 364.21 305.40 31.63 o -2 -6 1 502.34 587.46 38.04 o -1 -6 1 2566.43 2536.72 87.69 o 0 -6 1 763.45 661.88 35.68 o 1 -6 1 3580.77 3802.55 125.66 o 2 -6 1 2978.60 2592.34 223.05 o 3 -6 1 12473.77 12262.71 511.90 o 4 -6 1 10373.04 9843.62 418.59 o 5 -6 1 10750.47 10815.71 462.21 o 6 -6 1 3997.48 3522.98 179.03 o 7 -6 1 1269.45 1278.44 93.74 o 8 -6 1 9.10 -11.77 36.62 o 9 -6 1 219.42 179.61 47.88 o 10 -6 1 85.90 121.47 45.79 o -8 -5 1 705.29 691.94 78.94 o -7 -5 1 51.50 42.90 40.52 o -6 -5 1 433.67 317.41 57.99 o -5 -5 1 220.87 186.29 70.41 o -4 -5 1 26.94 28.76 28.60 o -3 -5 1 4151.21 4388.37 143.13 o -2 -5 1 3556.80 3543.44 116.91 o -1 -5 1 18935.78 19594.53 562.05 o 0 -5 1 10963.04 11776.06 341.84 o 1 -5 1 14104.11 13749.37 431.23 o 2 -5 1 448.13 204.89 18.92 o 3 -5 1 6423.31 6837.09 293.00 o 4 -5 1 1754.96 1846.53 103.35 o 5 -5 1 1091.67 1288.48 87.17 o 6 -5 1 84.00 105.01 38.28 o 7 -5 1 46.31 98.51 42.54 o 8 -5 1 505.65 435.85 57.13 o 9 -5 1 234.80 255.44 50.63 o 10 -5 1 1306.94 1249.12 96.63 o -8 -4 1 67.99 115.62 43.69 o -7 -4 1 807.40 885.56 80.81 o -6 -4 1 846.61 813.06 77.20 o -4 -4 1 3443.08 3229.23 121.64 o -3 -4 1 17222.62 18219.08 526.94 o -2 -4 1 6030.65 5125.96 157.87 o -1 -4 1 22625.06 24333.54 692.32 o 0 -4 1 4307.85 4465.18 134.74 o 1 -4 1 252.94 284.49 78.94 o 2 -4 1 583.16 744.30 51.35 o 3 -4 1 2144.49 2019.78 103.20 o 4 -4 1 2140.74 2235.51 116.49 o 5 -4 1 3581.59 3527.03 177.95 o 6 -4 1 8972.51 9439.94 387.06 o 7 -4 1 4074.40 3800.90 132.95 o 8 -4 1 1842.02 1859.37 81.45 o 9 -4 1 1003.37 1009.88 58.69 o 10 -4 1 838.10 926.19 57.77 o -9 -3 1 449.77 438.52 65.14 o -8 -3 1 206.39 219.26 52.00 o -3 -3 1 8039.05 8176.07 190.62 o -2 -3 1 4749.96 5112.00 155.07 o -1 -3 1 18.74 29.02 11.66 o 0 -3 1 23838.97 28191.28 797.08 o 1 -3 1 2939.97 3681.28 159.10 o 2 -3 1 1274.40 1710.25 87.39 o 3 -3 1 7468.26 7683.66 326.00 o 4 -3 1 8193.87 7861.89 185.73 o 5 -3 1 7611.58 8019.51 190.72 o 6 -3 1 11587.29 11765.07 276.32 o 7 -3 1 2276.78 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