# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' aubr3c in P2(1)/c LAST... corr : DifAbs de WinGX' _shelx_refln_list_code 4 _shelx_F_calc_maximum 641.00 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.1039 _cell_length_b 11.3131 _cell_length_c 17.4278 _cell_angle_alpha 90.000 _cell_angle_beta 105.314 _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 1 0 0 410884.69 465862.53 16110.59 o 2 0 0 27203.13 32474.23 1089.51 o 3 0 0 5738.70 6925.81 233.01 o 4 0 0 1942.52 1933.78 136.17 o 5 0 0 463.59 682.42 121.93 o 6 0 0 4548.72 4775.99 211.89 o 7 0 0 11651.29 11968.66 393.94 o 8 0 0 8334.82 9222.34 292.40 o 9 0 0 1923.62 1832.04 180.56 o 10 0 0 14.37 -59.54 235.32 o 11 0 0 1129.08 1064.29 248.59 o 1 1 0 241.21 228.33 49.79 o 2 1 0 36.09 -16.28 49.38 o 3 1 0 33563.91 35066.59 887.50 o 4 1 0 86704.11 87035.33 3170.23 o 5 1 0 72660.95 73096.48 1171.69 o 6 1 0 16706.85 16961.07 380.48 o 7 1 0 1967.32 1970.11 125.33 o 8 1 0 6845.38 7149.20 187.64 o 9 1 0 8026.53 7873.38 353.37 o 10 1 0 2926.93 2081.11 231.16 o 11 1 0 92.09 -108.87 146.06 o 0 2 0 0.76 -19.85 52.92 o 1 2 0 829.57 981.05 52.81 o 2 2 0 1397.24 1514.00 103.08 o 3 2 0 29206.48 30668.63 1129.97 o 4 2 0 45338.71 46823.42 1406.17 o 5 2 0 41577.32 41563.00 1244.74 o 6 2 0 16403.54 15795.16 525.21 o 7 2 0 5845.40 6091.27 241.23 o 8 2 0 142.16 109.63 145.54 o 9 2 0 11230.64 11230.23 434.44 o 10 2 0 16232.35 14977.16 614.58 o 11 2 0 9408.69 8565.89 462.64 o 1 3 0 58317.13 59915.08 1469.92 o 2 3 0 28371.83 32764.56 1163.69 o 3 3 0 10138.04 10870.63 427.51 o 4 3 0 6924.80 6254.81 260.34 o 5 3 0 27458.29 27724.08 1031.32 o 6 3 0 26113.03 26468.61 915.40 o 7 3 0 14015.65 15104.29 722.72 o 8 3 0 1600.10 2072.09 200.40 o 9 3 0 207.40 378.04 240.06 o 10 3 0 152.51 8.51 226.82 o 11 3 0 217.86 -54.82 228.71 o 0 4 0 139253.36 137616.78 2078.39 o 1 4 0 147581.27 141445.56 1749.54 o 2 4 0 116529.10 106626.34 2044.81 o 3 4 0 30558.07 30256.79 1113.46 o 4 4 0 192.06 219.27 148.38 o 5 4 0 20643.95 21071.12 890.06 o 6 4 0 23585.42 24533.71 948.93 o 7 4 0 8858.56 9136.29 300.95 o 8 4 0 3082.16 2947.08 212.73 o 9 4 0 71.49 -208.86 225.88 o 10 4 0 2.75 255.17 298.64 o 11 4 0 104.89 399.77 260.84 o 1 5 0 175.99 174.32 64.27 o 2 5 0 5997.23 6258.13 255.55 o 3 5 0 14479.72 14440.39 501.57 o 4 5 0 22347.12 22718.57 955.03 o 5 5 0 16966.46 17104.35 801.99 o 6 5 0 16707.67 18191.07 718.32 o 7 5 0 13378.68 12697.59 377.83 o 8 5 0 11337.81 12980.65 481.78 o 9 5 0 4444.73 4397.04 388.64 o 10 5 0 1000.91 949.91 303.40 o 0 6 0 218.76 -11.34 120.03 o 1 6 0 1215.69 1177.01 89.97 o 2 6 0 6587.15 5477.80 282.03 o 3 6 0 19102.27 16525.70 807.31 o 4 6 0 36515.42 32568.15 1002.74 o 5 6 0 34862.11 32892.64 975.29 o 6 6 0 12018.19 12138.14 395.77 o 7 6 0 169.34 267.46 148.38 o 8 6 0 1790.40 1482.22 307.22 o 9 6 0 2701.52 2700.02 344.12 o 10 6 0 3031.70 2531.78 341.29 o 1 7 0 3832.08 3258.63 232.66 o 2 7 0 17813.61 19158.10 668.50 o 3 7 0 23311.94 22656.08 919.57 o 4 7 0 10281.96 9596.60 339.86 o 5 7 0 4261.88 4134.59 219.40 o 6 7 0 3370.35 3749.98 218.42 o 7 7 0 5425.69 5793.72 378.30 o 8 7 0 2258.65 2049.50 322.36 o 9 7 0 407.40 166.34 288.26 o 0 8 0 21906.09 20925.81 829.14 o 1 8 0 37213.84 35013.02 663.08 o 2 8 0 42524.18 42863.82 1114.55 o 3 8 0 14078.29 13566.89 519.07 o 4 8 0 842.76 469.76 154.07 o 5 8 0 11566.91 11778.12 354.99 o 6 8 0 12929.58 12683.21 473.36 o 7 8 0 4896.63 5236.12 372.59 o 8 8 0 261.00 42.53 343.07 o 9 8 0 0.87 17.01 247.61 o 1 9 0 3013.80 2646.85 364.97 o 2 9 0 5669.67 6930.52 268.63 o 3 9 0 1402.02 1241.14 211.74 o 4 9 0 134.98 140.82 132.31 o 5 9 0 1595.90 1421.70 381.89 o 6 9 0 8791.74 9856.76 451.30 o 7 9 0 9818.66 10178.17 481.61 o 8 9 0 4193.16 3876.66 492.62 o 0 10 0 55.40 -73.72 114.35 o 1 10 0 366.74 282.06 80.95 o 2 10 0 4884.89 5116.32 234.54 o 3 10 0 7865.63 7421.04 315.99 o 4 10 0 7267.79 7246.13 484.34 o 5 10 0 5109.09 5549.24 376.38 o 6 10 0 3317.75 3521.80 341.31 o 7 10 0 587.71 426.26 327.02 o 1 11 0 114.00 199.64 129.76 o 2 11 0 2410.49 2705.64 277.94 o 3 11 0 7026.75 7266.46 469.17 o 4 11 0 7391.46 6642.29 523.10 o 5 11 0 3292.14 3534.06 369.67 o 6 11 0 1125.88 1523.66 307.19 o 0 12 0 16934.15 16010.22 514.23 o 1 12 0 13063.15 12089.34 587.82 o 2 12 0 3256.65 3060.40 307.27 o 3 12 0 50.31 243.83 242.89 o 4 12 0 191.19 529.25 381.82 o 5 12 0 310.57 454.60 372.37 o 1 13 0 122.22 288.39 139.94 o 2 13 0 57.10 366.69 216.42 o -11 1 1 107.96 220.28 171.89 o -10 1 1 2630.52 2702.43 211.19 o -9 1 1 19317.31 19812.42 415.06 o -8 1 1 13285.29 13918.62 426.15 o -7 1 1 1728.68 1784.71 122.60 o -6 1 1 3790.61 3807.77 136.76 o -5 1 1 14182.63 15469.01 372.09 o -4 1 1 15870.31 17013.58 419.58 o -3 1 1 18883.36 21422.42 1054.75 o -2 1 1 36526.14 42102.05 826.42 o -1 1 1 7689.46 9581.84 456.74 o 0 1 1 382.89 397.04 25.24 o 1 1 1 26612.88 33168.73 1347.91 o 2 1 1 162832.05 181604.41 2953.39 o 3 1 1 88210.34 89324.50 1352.98 o 4 1 1 29315.13 29241.66 827.14 o 5 1 1 469.97 440.15 82.44 o 6 1 1 1543.59 1693.63 145.58 o 7 1 1 5242.20 4841.25 157.51 o 8 1 1 8884.90 9136.43 200.98 o 9 1 1 6224.51 5843.02 310.72 o 10 1 1 705.80 55.72 167.40 o 11 1 1 421.41 110.52 157.05 o -11 2 1 243.27 279.75 241.00 o -10 2 1 1196.01 1222.16 259.93 o -9 2 1 332.02 337.41 158.78 o -8 2 1 1069.97 854.49 163.52 o -7 2 1 6057.10 6267.55 247.86 o -6 2 1 3747.91 4055.44 203.34 o -5 2 1 363.81 346.87 114.36 o -4 2 1 3043.41 3524.31 157.01 o -3 2 1 7.11 162.55 73.72 o -2 2 1 19795.25 24284.95 931.54 o -1 2 1 4358.28 4643.16 119.92 o 0 2 1 292.20 334.66 44.35 o 1 2 1 662.66 986.80 126.69 o 2 2 1 17.06 26.59 47.89 o 3 2 1 3102.82 3382.02 143.79 o 4 2 1 260.25 340.25 103.02 o 5 2 1 831.90 678.69 131.39 o 6 2 1 87.15 124.75 111.52 o 7 2 1 798.59 795.86 143.67 o 8 2 1 104.53 101.12 150.27 o 9 2 1 100.11 336.45 230.60 o 10 2 1 26.91 21.74 266.51 o 11 2 1 102.77 -141.76 230.60 o -11 3 1 673.18 711.70 232.51 o -10 3 1 2225.86 2317.01 318.58 o -9 3 1 3331.34 3219.41 308.23 o -8 3 1 5149.63 5112.94 239.29 o -7 3 1 9704.73 9502.71 305.75 o -6 3 1 1373.99 1120.20 153.14 o -5 3 1 1329.98 1658.13 155.04 o -4 3 1 25404.01 25738.16 1046.23 o -3 3 1 53757.54 53254.82 1504.78 o -2 3 1 87475.05 87484.62 1874.13 o -1 3 1 34172.14 34959.42 857.67 o 0 3 1 67236.34 71338.01 2963.21 o 1 3 1 117669.04 120054.52 13274.25 o 2 3 1 84124.95 80412.93 1400.62 o 3 3 1 15758.35 14938.44 564.84 o 4 3 1 2074.14 2202.17 145.61 o 5 3 1 150.44 348.74 111.52 o 6 3 1 1115.06 1193.87 153.13 o 7 3 1 6004.15 6198.02 262.03 o 8 3 1 5306.03 5927.27 252.53 o 9 3 1 4500.63 3903.55 354.61 o 10 3 1 2044.02 1106.95 335.58 o 11 3 1 3.46 30.24 219.26 o -11 4 1 116.85 -271.24 271.24 o -10 4 1 301.33 453.65 308.11 o -9 4 1 243.04 566.12 239.11 o -8 4 1 2639.98 2848.58 214.61 o -7 4 1 341.66 219.27 147.44 o -6 4 1 565.87 638.93 145.56 o -5 4 1 1.76 -16.07 110.57 o -4 4 1 9556.03 10326.54 430.94 o -3 4 1 9292.69 10074.30 428.21 o -2 4 1 646.00 769.44 113.43 o -1 4 1 6656.14 6827.91 630.78 o 0 4 1 7574.39 8382.20 262.28 o 1 4 1 6142.92 6025.11 169.52 o 2 4 1 5074.79 4795.65 218.63 o 3 4 1 16890.61 15677.63 553.31 o 4 4 1 3733.28 3323.70 176.87 o 5 4 1 8257.38 8101.68 265.04 o 6 4 1 8669.81 8731.15 278.26 o 7 4 1 587.39 769.36 154.06 o 8 4 1 3042.49 3317.66 208.95 o 9 4 1 192.41 375.20 290.15 o 10 4 1 1379.25 1407.44 296.80 o -10 5 1 936.72 1324.20 288.28 o -9 5 1 3776.85 4226.50 379.16 o -8 5 1 8395.48 8829.58 289.53 o -7 5 1 5045.13 5310.61 247.80 o -6 5 1 2.06 206.03 133.26 o -5 5 1 9693.78 10547.81 366.39 o -4 5 1 45184.22 44865.77 1347.69 o -3 5 1 43903.43 42427.44 1316.22 o -2 5 1 4584.60 4633.33 188.29 o -1 5 1 72.03 129.30 142.71 o 0 5 1 361.61 183.38 177.22 o 1 5 1 1323.93 991.20 270.39 o 2 5 1 20822.03 22864.84 837.77 o 3 5 1 59431.22 53279.48 1394.91 o 4 5 1 26034.21 23898.46 895.79 o 5 5 1 146.46 319.44 120.97 o 6 5 1 6252.42 6276.86 258.26 o 7 5 1 15639.75 15797.84 599.59 o 8 5 1 8133.26 8977.55 424.80 o 9 5 1 1164.58 927.25 328.93 o 10 5 1 136.85 97.34 247.61 o -10 6 1 196.79 662.51 274.08 o -9 6 1 24.70 -256.12 256.12 o -8 6 1 33.81 -114.35 258.01 o -7 6 1 1298.13 1622.99 183.38 o -6 6 1 4140.63 4257.46 238.31 o -5 6 1 334.55 160.67 148.39 o -4 6 1 25.06 279.74 119.08 o -3 6 1 188.87 195.64 116.25 o -2 6 1 6486.89 6297.29 290.54 o -1 6 1 340.64 344.81 66.70 o 0 6 1 128.07 230.07 70.60 o 1 6 1 811.63 1144.51 223.55 o 2 6 1 4.67 95.45 156.88 o 3 6 1 111.33 71.83 138.93 o 4 6 1 1456.71 1176.93 157.87 o 5 6 1 3283.41 3112.87 207.08 o 6 6 1 1078.69 916.87 167.31 o 7 6 1 27.02 304.32 139.87 o 8 6 1 727.93 543.47 287.33 o 9 6 1 232.00 38.75 273.13 o 10 6 1 79.44 45.36 258.01 o -10 7 1 1543.69 1857.39 323.27 o -9 7 1 1667.65 1775.20 317.61 o -8 7 1 2509.48 2402.19 335.61 o -7 7 1 4802.90 5397.03 239.26 o -6 7 1 1996.16 2149.72 193.80 o -5 7 1 2272.05 2207.53 220.28 o -4 7 1 17315.60 16749.79 789.53 o -3 7 1 24544.15 23465.58 878.03 o -2 7 1 11008.20 11176.89 437.53 o -1 7 1 400.31 222.58 74.19 o 0 7 1 1767.10 1461.13 118.18 o 1 7 1 5291.33 4810.12 321.18 o 2 7 1 5578.89 4786.09 288.55 o 3 7 1 7739.27 7461.09 295.26 o 4 7 1 10040.35 9997.37 334.16 o 5 7 1 1450.60 1780.92 171.10 o 6 7 1 5569.94 5794.10 252.53 o 7 7 1 13587.10 13597.46 489.48 o 8 7 1 7902.81 8056.08 435.16 o 9 7 1 1209.08 479.22 293.01 o -9 8 1 23.81 -87.89 276.91 o -8 8 1 13.92 -255.17 255.17 o -7 8 1 61.63 275.02 273.13 o -6 8 1 928.24 920.62 158.79 o -5 8 1 1828.55 1679.84 194.74 o -4 8 1 660.79 896.02 153.12 o -3 8 1 490.71 434.77 145.55 o -2 8 1 2051.14 2185.77 160.72 o -1 8 1 1452.88 1373.89 96.58 o 0 8 1 52.14 -33.95 75.83 o 1 8 1 424.33 227.20 143.19 o 2 8 1 1663.59 1527.66 209.86 o 3 8 1 810.36 967.88 185.26 o 4 8 1 418.77 236.28 152.17 o 5 8 1 1494.92 1124.88 168.26 o 6 8 1 1037.86 1534.07 239.14 o 7 8 1 0.02 146.49 219.26 o 8 8 1 741.97 855.37 294.89 o 9 8 1 492.73 524.55 291.10 o -8 9 1 1073.57 1118.16 329.87 o -7 9 1 602.99 626.63 284.49 o -6 9 1 265.19 422.46 243.84 o -5 9 1 1147.83 1006.66 259.94 o -4 9 1 8744.77 7874.61 281.98 o -3 9 1 18948.94 16592.44 818.82 o -2 9 1 14414.82 14336.90 537.98 o -1 9 1 1151.91 742.82 117.68 o 0 9 1 1106.47 949.69 319.49 o 1 9 1 6285.32 5580.73 430.43 o 2 9 1 6293.30 7011.53 300.82 o 3 9 1 3882.21 2870.87 266.66 o 4 9 1 1217.57 1487.80 195.66 o 5 9 1 42.63 188.07 196.58 o 6 9 1 918.20 929.12 259.93 o 7 9 1 1807.86 1767.67 311.00 o 8 9 1 1855.39 1950.10 353.53 o -7 10 1 178.28 642.66 272.19 o -6 10 1 185.42 197.53 405.45 o -5 10 1 2553.56 1944.64 316.70 o -4 10 1 2799.68 2043.06 283.63 o -3 10 1 7.69 -58.59 153.10 o -2 10 1 1888.57 1659.04 156.92 o -1 10 1 2296.85 2052.91 155.99 o 0 10 1 196.87 239.62 84.90 o 1 10 1 190.77 165.99 186.18 o 2 10 1 371.60 254.24 159.73 o 3 10 1 225.90 142.71 356.30 o 4 10 1 305.34 406.40 313.78 o 5 10 1 739.07 956.50 284.49 o 6 10 1 660.14 552.91 280.71 o 7 10 1 54.12 -184.29 344.95 o -6 11 1 132.88 -85.06 257.06 o -5 11 1 1278.84 1343.15 316.65 o -4 11 1 1869.91 1826.30 330.85 o -3 11 1 1647.76 1640.04 277.91 o -2 11 1 823.44 559.54 196.60 o -1 11 1 759.52 416.57 125.50 o 0 11 1 154.32 214.36 149.62 o 1 11 1 1127.80 829.68 185.73 o 2 11 1 4042.16 4613.40 352.69 o 3 11 1 3938.81 3174.17 465.21 o 4 11 1 722.57 998.09 361.05 o 5 11 1 127.83 -86.00 266.52 o 6 11 1 1207.38 1054.85 278.84 o -5 12 1 283.91 320.39 236.28 o -4 12 1 65.11 244.78 341.17 o -3 12 1 601.61 572.76 236.29 o -2 12 1 660.67 293.94 211.71 o -1 12 1 438.58 182.15 132.59 o 0 12 1 382.99 233.79 144.60 o 1 12 1 637.50 453.73 154.70 o 2 12 1 713.56 348.76 261.81 o 3 12 1 187.34 -91.67 297.71 o 4 12 1 61.58 207.92 351.57 o 5 12 1 644.51 1050.05 330.80 o -3 13 1 1448.17 1577.58 276.95 o -2 13 1 1920.87 1890.56 259.95 o -1 13 1 1108.63 802.61 226.85 o 0 13 1 68.37 1.44 177.15 o 1 13 1 2026.39 1488.83 184.14 o 2 13 1 2384.21 2256.50 315.74 o -11 0 2 10.20 68.05 249.50 o -10 0 2 516.72 307.17 224.94 o -9 0 2 1864.68 1376.39 193.79 o -8 0 2 10458.05 11120.81 314.28 o -7 0 2 64534.87 66238.72 1370.59 o -6 0 2 72634.30 65623.31 1528.69 o -5 0 2 24268.89 24259.08 1036.23 o -4 0 2 4689.68 4716.02 215.78 o -3 0 2 19694.72 20781.60 914.40 o -2 0 2 128419.16 138305.20 1990.19 o -1 0 2 272386.28 304586.03 23790.68 o 0 0 2 315136.19 334901.63 2681.88 o 1 0 2 186005.30 184364.59 7007.52 o 2 0 2 9115.33 9793.48 262.63 o 3 0 2 40.80 102.07 78.44 o 4 0 2 35.13 162.55 91.67 o 5 0 2 475.36 296.78 109.64 o 6 0 2 1023.98 1078.54 145.57 o 7 0 2 921.13 905.52 146.51 o 8 0 2 1728.94 1555.98 179.61 o 9 0 2 43.72 385.59 220.20 o 10 0 2 1420.96 830.86 306.26 o 11 0 2 2051.96 1921.78 287.37 o -11 1 2 285.73 113.60 182.67 o -10 1 2 5.40 -106.22 308.09 o -9 1 2 779.07 411.53 125.95 o -8 1 2 2361.52 1942.62 165.45 o -7 1 2 9273.15 9566.60 223.43 o -6 1 2 27479.71 25197.04 1114.25 o -5 1 2 51760.97 51649.27 1032.79 o -4 1 2 37782.16 37680.99 878.76 o -3 1 2 14799.52 16384.96 516.09 o -2 1 2 46622.90 50413.55 2366.94 o -1 1 2 21021.30 24771.87 1200.33 o 0 1 2 8164.37 10848.43 202.47 o 1 1 2 14472.66 16451.74 575.68 o 2 1 2 92.24 100.75 37.12 o 3 1 2 3922.42 4112.89 198.72 o 4 1 2 48381.76 47785.42 961.81 o 5 1 2 24213.30 23593.31 1672.00 o 6 1 2 3696.05 3442.43 173.54 o 7 1 2 6597.41 6483.11 171.59 o 8 1 2 13274.52 12575.23 360.53 o 9 1 2 9732.14 9126.72 296.42 o 11 1 2 153.02 49.51 152.52 o -11 2 2 12369.29 11398.83 502.56 o -10 2 2 17701.43 18326.89 578.72 o -9 2 2 7299.01 7860.50 278.13 o -8 2 2 389.55 580.31 166.34 o -7 2 2 7226.17 7440.33 283.87 o -6 2 2 3527.30 3597.56 193.87 o -5 2 2 400.20 245.74 123.82 o -4 2 2 62.44 148.38 84.11 o -3 2 2 1993.67 2122.21 117.27 o -2 2 2 876.88 957.73 80.36 o -1 2 2 9013.81 9156.19 457.73 o 0 2 2 2519.44 2748.40 182.18 o 1 2 2 31.23 103.01 51.75 o 2 2 2 30976.41 31528.08 1989.14 o 3 2 2 200862.64 181138.52 2668.73 o 4 2 2 212049.02 188392.36 2687.06 o 5 2 2 77263.49 68854.98 1626.56 o 6 2 2 23677.68 22034.40 834.26 o 7 2 2 1438.80 1685.45 163.54 o 8 2 2 316.57 286.37 153.11 o 9 2 2 5612.61 5511.91 372.63 o 10 2 2 6609.19 6059.88 401.97 o 11 2 2 4437.17 4022.33 388.62 o -11 3 2 129.86 156.88 226.82 o -10 3 2 6.04 -223.04 223.04 o -9 3 2 79.37 421.51 157.83 o -8 3 2 133.76 126.64 155.00 o -7 3 2 7877.97 8900.03 281.05 o -6 3 2 51822.85 54750.12 1343.56 o -5 3 2 66462.88 64471.96 1555.77 o -4 3 2 27762.34 29594.29 1042.12 o -3 3 2 13560.07 14188.33 544.68 o -2 3 2 60308.43 64660.09 1532.66 o -1 3 2 122252.45 114303.42 1591.12 o 0 3 2 107972.51 109461.82 2741.24 o 1 3 2 253.24 1544.60 939.97 o 2 3 2 17074.80 17214.89 440.09 o 3 3 2 17964.40 16757.72 572.65 o 4 3 2 3515.80 3243.28 169.31 o 5 3 2 1203.67 1102.22 132.34 o 6 3 2 6236.51 5641.59 230.85 o 7 3 2 11303.28 10889.25 368.28 o 8 3 2 10117.57 10215.55 307.58 o 9 3 2 3811.17 3218.60 328.10 o 10 3 2 491.08 307.17 232.50 o -11 4 2 21.75 42.53 252.34 o -10 4 2 875.65 753.30 269.37 o -9 4 2 6401.29 7185.77 417.13 o -8 4 2 14517.81 16366.81 590.01 o -7 4 2 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