# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_un _shelx_title ' un in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 321.61 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.7720 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 10.8858 _cell_length_b 9.9530 _cell_length_c 13.3275 _cell_angle_alpha 90.000 _cell_angle_beta 95.018 _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 4 0 0 17817.92 17297.95 644.13 o 6 0 0 10576.31 11506.08 515.71 o 8 0 0 18876.62 20032.89 817.17 o 10 0 0 5413.49 6120.96 436.91 o 12 0 0 14393.31 15632.62 987.22 o 14 0 0 3044.39 2903.23 515.71 o 2 1 0 103433.81 99472.38 2801.38 o 3 1 0 8803.27 9483.81 263.22 o 4 1 0 7787.38 7780.92 243.12 o 5 1 0 1519.80 1558.97 104.74 o 6 1 0 49535.53 52001.61 1162.80 o 7 1 0 826.94 773.23 95.03 o 8 1 0 4770.44 5332.78 228.84 o 9 1 0 2456.68 2777.02 194.69 o 10 1 0 17297.29 19094.34 647.56 o 11 1 0 5.12 160.25 200.27 o 12 1 0 5066.05 4837.17 296.57 o 13 1 0 930.80 1283.83 431.86 o 14 1 0 8953.26 8447.43 685.51 o 0 2 0 88405.34 86257.25 1482.76 o 1 2 0 6730.67 6787.98 133.23 o 2 2 0 2975.07 3243.77 122.66 o 3 2 0 34357.82 33620.89 744.06 o 4 2 0 49562.25 47123.46 1406.51 o 5 2 0 2297.82 2320.77 106.91 o 6 2 0 4685.71 5106.57 199.32 o 7 2 0 4833.52 5107.60 257.89 o 8 2 0 20370.41 20803.53 646.21 o 9 2 0 3792.32 4083.95 259.84 o 10 2 0 9708.90 10033.99 379.88 o 11 2 0 5956.02 6438.92 329.63 o 12 2 0 9968.85 10896.71 475.69 o 13 2 0 6.52 68.56 255.08 o 1 3 0 35553.44 34718.80 513.16 o 2 3 0 17628.38 17206.61 300.22 o 3 3 0 15687.37 14652.48 323.33 o 4 3 0 426.39 520.23 53.04 o 5 3 0 8636.28 7845.29 232.56 o 6 3 0 19956.19 19559.55 748.20 o 7 3 0 1665.90 1543.03 108.06 o 8 3 0 4044.40 4180.84 314.63 o 9 3 0 21179.15 21488.82 1300.50 o 10 3 0 16785.40 16572.91 906.04 o 11 3 0 1911.67 1751.08 294.80 o 12 3 0 4708.95 4003.00 324.06 o 13 3 0 7481.82 6237.43 1523.92 o 0 4 0 15359.25 14967.37 356.26 o 1 4 0 6848.13 7033.18 149.28 o 2 4 0 1894.04 2063.56 80.56 o 3 4 0 46453.63 46581.36 873.91 o 4 4 0 15999.97 16144.31 337.83 o 5 4 0 11099.03 11090.87 271.15 o 6 4 0 1485.07 1391.66 97.42 o 7 4 0 26372.13 25695.16 1014.96 o 8 4 0 4439.81 4389.48 176.19 o 9 4 0 2018.12 1998.14 164.23 o 10 4 0 1366.37 1133.91 133.52 o 11 4 0 13376.12 11888.77 798.82 o 12 4 0 1895.20 1756.95 289.35 o 13 4 0 904.35 1302.69 1111.91 o 1 5 0 29134.84 29753.45 494.09 o 2 5 0 2806.91 2702.07 99.90 o 3 5 0 20047.64 20028.62 341.85 o 4 5 0 1488.98 1457.41 90.40 o 5 5 0 29842.94 29913.83 593.91 o 6 5 0 1751.87 1861.50 105.28 o 7 5 0 3625.18 3520.00 151.46 o 8 5 0 492.13 504.70 91.26 o 9 5 0 18956.06 18526.55 527.10 o 10 5 0 459.27 528.29 123.64 o 11 5 0 2484.27 2406.22 268.99 o 12 5 0 511.50 545.26 274.78 o 0 6 0 73.52 95.29 79.50 o 1 6 0 27235.11 28263.46 458.56 o 2 6 0 6.33 -28.69 67.12 o 3 6 0 25093.62 25451.44 567.61 o 4 6 0 307.47 292.13 65.54 o 5 6 0 7298.98 7419.32 249.78 o 6 6 0 1.48 82.26 65.24 o 7 6 0 23531.09 23767.42 557.53 o 8 6 0 1620.67 1489.49 142.11 o 9 6 0 4002.44 3936.75 207.13 o 10 6 0 3.94 -37.10 107.32 o 11 6 0 13477.96 12772.55 770.79 o 12 6 0 373.16 176.35 326.32 o 1 7 0 11930.38 12365.38 268.68 o 2 7 0 4231.10 4326.43 143.98 o 3 7 0 15972.71 16645.25 415.23 o 4 7 0 41.36 -65.37 90.26 o 5 7 0 12671.22 12858.28 316.43 o 6 7 0 6288.65 6233.17 197.82 o 7 7 0 8992.45 8962.23 305.70 o 8 7 0 277.33 278.14 89.82 o 9 7 0 20071.67 21101.53 627.54 o 10 7 0 963.52 1083.11 247.42 o 11 7 0 692.58 487.80 852.01 o 0 8 0 10154.88 10748.20 410.26 o 1 8 0 4722.31 4978.08 180.74 o 2 8 0 50.88 -31.94 88.08 o 3 8 0 8006.02 8186.31 243.48 o 4 8 0 9877.80 10303.71 261.84 o 5 8 0 8561.73 8515.13 253.50 o 6 8 0 264.33 363.49 85.66 o 7 8 0 16900.23 16974.46 493.13 o 8 8 0 9795.27 9507.58 372.59 o 9 8 0 1168.27 1185.27 237.62 o 10 8 0 943.93 807.68 328.43 o 11 8 0 7283.68 6016.50 740.88 o 1 9 0 4157.08 4258.85 199.07 o 2 9 0 17063.45 17817.56 467.38 o 3 9 0 3673.15 3800.85 176.38 o 4 9 0 370.22 508.93 106.41 o 5 9 0 4274.20 3772.42 198.41 o 6 9 0 12488.63 12950.52 436.80 o 7 9 0 674.70 798.40 181.42 o 8 9 0 1425.70 1264.05 297.55 o 9 9 0 4960.43 4448.09 493.37 o 10 9 0 8859.30 8636.33 692.29 o 0 10 0 14153.50 15010.00 626.61 o 1 10 0 1155.27 952.64 139.36 o 2 10 0 11.97 38.41 115.01 o 3 10 0 3176.73 3036.30 206.48 o 4 10 0 18810.92 19915.66 990.04 o 5 10 0 103.86 66.87 111.56 o 6 10 0 1435.57 1223.49 184.42 o 7 10 0 1495.52 1725.96 317.05 o 8 10 0 12250.76 12205.45 866.36 o 1 11 0 1.79 113.03 149.39 o 2 11 0 17351.99 19173.26 811.07 o 3 11 0 152.52 208.23 168.93 o 4 11 0 1792.05 1394.45 235.73 o 5 11 0 30.65 190.00 330.03 o 6 11 0 15125.29 15850.81 1186.36 o 7 11 0 10.20 504.50 575.74 o 0 12 0 19615.15 20979.00 1247.34 o 1 12 0 625.34 725.37 213.45 o 2 12 0 34.39 -172.42 219.67 o 3 12 0 212.50 313.41 243.20 o 4 12 0 12030.26 11762.61 829.75 o 5 12 0 257.80 257.48 456.86 o -13 0 1 1806.78 1735.65 422.25 o -11 0 1 24392.37 27875.32 1201.94 o -9 0 1 259.01 160.02 189.64 o -7 0 1 30265.36 32700.71 1048.47 o -5 0 1 1822.65 1819.44 178.04 o -3 0 1 50644.35 54738.55 1592.51 o 1 0 1 86046.03 19722.97 40036.11 o 3 0 1 25335.65 25067.45 858.43 o 5 0 1 46189.85 45242.79 1317.19 o 7 0 1 10007.54 10937.68 501.64 o 9 0 1 25556.03 29948.29 1337.52 o 11 0 1 13213.66 14906.34 1039.60 o 13 0 1 7463.67 8565.08 894.98 o -14 1 1 132.99 24.41 344.42 o -13 1 1 18422.66 19757.66 790.68 o -12 1 1 1435.94 1703.91 200.09 o -11 1 1 1842.31 2015.46 224.38 o -10 1 1 86.48 49.44 109.49 o -9 1 1 22937.02 25013.68 737.38 o -8 1 1 3709.58 3968.83 204.43 o -7 1 1 108.56 115.46 95.47 o -6 1 1 5365.71 5705.92 200.34 o -5 1 1 35349.79 35698.98 851.77 o -4 1 1 42.34 -13.33 54.74 o -3 1 1 3068.81 3417.50 123.74 o -2 1 1 6342.47 6264.37 276.08 o -1 1 1 83500.23 78694.32 1607.18 o 2 1 1 881.34 949.48 51.24 o 3 1 1 103202.09 101314.38 1994.05 o 4 1 1 1951.64 2144.57 109.98 o 5 1 1 17650.21 18477.46 473.76 o 6 1 1 10279.02 10488.02 313.07 o 7 1 1 17552.09 18297.52 603.76 o 8 1 1 1257.90 1238.39 137.99 o 9 1 1 7104.93 7601.07 354.69 o 10 1 1 1087.72 1142.02 171.48 o 11 1 1 10902.33 12464.62 554.01 o 12 1 1 26.66 -35.70 153.99 o 13 1 1 10673.37 10658.06 694.48 o -13 2 1 649.48 531.70 356.21 o -12 2 1 2022.87 1893.67 212.41 o -11 2 1 19379.11 20463.33 788.22 o -10 2 1 5010.73 5416.45 244.88 o -9 2 1 466.38 562.90 142.76 o -8 2 1 2406.49 2582.60 189.78 o -7 2 1 35793.85 36797.29 1444.32 o -6 2 1 9752.07 10131.90 398.45 o -5 2 1 5043.18 5471.16 166.22 o -4 2 1 20045.32 19039.92 452.25 o -3 2 1 32278.10 30372.93 604.85 o -2 2 1 134.06 274.32 49.50 o -1 2 1 152.45 247.19 28.55 o 0 2 1 20822.89 21035.36 348.35 o 1 2 1 29806.59 29479.85 469.63 o 2 2 1 2060.58 2195.77 65.69 o 3 2 1 233.37 276.00 52.27 o 4 2 1 14081.67 13711.04 393.35 o 5 2 1 56957.09 55734.56 2012.88 o 6 2 1 841.99 787.11 95.08 o 7 2 1 10299.59 10682.80 439.27 o 8 2 1 8649.03 8853.50 508.28 o 9 2 1 11984.10 12627.75 581.26 o 10 2 1 526.50 621.14 184.90 o 11 2 1 11680.98 12164.49 509.71 o 12 2 1 8081.85 8096.18 448.43 o 13 2 1 4283.03 4066.37 429.00 o -13 3 1 5232.92 4726.34 642.73 o -12 3 1 8965.87 8770.49 688.04 o -11 3 1 1334.70 1109.62 153.76 o -10 3 1 7011.87 7194.54 561.73 o -9 3 1 9613.20 9543.65 344.73 o -8 3 1 10170.64 9755.55 477.11 o -7 3 1 65.45 119.34 83.38 o -6 3 1 19828.62 19296.71 860.70 o -5 3 1 25917.24 24590.46 700.19 o -4 3 1 14531.15 14219.60 256.42 o -3 3 1 704.64 751.57 46.50 o -2 3 1 17952.22 17251.84 275.48 o -1 3 1 60042.86 59371.12 758.65 o 0 3 1 24971.96 26206.04 425.92 o 1 3 1 6237.79 6464.47 140.57 o 2 3 1 44414.42 42846.18 747.77 o 3 3 1 15000.31 13882.61 280.00 o 4 3 1 109.26 144.43 48.81 o 5 3 1 702.27 696.27 82.43 o 6 3 1 19099.43 18421.83 588.68 o 7 3 1 13681.74 12836.68 832.83 o 8 3 1 1123.88 1007.59 119.69 o 9 3 1 5240.42 5140.40 371.37 o 10 3 1 15938.35 15170.45 993.40 o 11 3 1 3561.86 3139.96 332.73 o 12 3 1 153.49 -6.47 201.84 o 13 3 1 4290.75 4161.19 415.56 o -13 4 1 47.36 589.24 693.07 o -12 4 1 3972.29 3702.51 399.87 o -11 4 1 3427.83 3299.71 450.98 o -10 4 1 14678.13 15111.58 665.66 o -9 4 1 120.46 87.82 78.40 o -8 4 1 10699.01 10605.66 297.96 o -7 4 1 6841.83 6871.94 287.18 o -6 4 1 10568.42 10257.73 438.69 o -5 4 1 1169.04 1260.82 72.39 o -4 4 1 43726.91 42600.51 1146.61 o -3 4 1 4808.86 5012.36 133.87 o -2 4 1 28456.91 28484.09 438.22 o -1 4 1 5790.32 6147.30 136.39 o 0 4 1 22153.09 20874.54 347.34 o 1 4 1 18706.93 18656.29 323.75 o 2 4 1 15040.79 14999.88 285.74 o 3 4 1 1276.80 1259.84 73.14 o 4 4 1 45924.66 44674.28 764.36 o 5 4 1 4589.94 4464.55 200.49 o 6 4 1 795.55 885.38 97.77 o 7 4 1 199.85 64.59 78.92 o 8 4 1 28226.96 27300.82 1053.70 o 9 4 1 3955.75 3786.41 196.30 o 10 4 1 62.88 171.09 133.91 o 11 4 1 4165.60 3900.14 320.16 o 12 4 1 8761.34 8153.12 1064.55 o 13 4 1 1909.66 1516.93 389.31 o -12 5 1 8499.84 7880.83 1119.85 o -11 5 1 86.04 497.33 202.11 o -10 5 1 7043.43 6653.26 375.82 o -9 5 1 90.41 106.42 67.82 o -8 5 1 18372.53 19375.18 566.56 o -7 5 1 2189.94 2207.12 109.82 o -6 5 1 15578.56 16517.72 472.87 o -5 5 1 1047.68 1096.39 71.28 o -4 5 1 29299.10 29634.92 488.32 o -3 5 1 1648.14 1727.23 77.59 o -2 5 1 44599.24 44861.95 666.24 o -1 5 1 4548.36 4855.31 126.24 o 0 5 1 17598.28 17927.24 305.58 o 1 5 1 70.61 -41.16 59.80 o 2 5 1 52875.78 54486.30 834.86 o 3 5 1 333.23 197.31 56.63 o 4 5 1 999.82 1036.69 80.78 o 5 5 1 1894.35 1754.75 100.53 o 6 5 1 39235.30 39504.15 778.65 o 7 5 1 1985.88 2012.71 143.02 o 8 5 1 35.09 42.84 84.11 o 9 5 1 26.52 96.25 98.85 o 10 5 1 16606.33 15664.70 850.08 o 11 5 1 34.71 -23.98 177.59 o 12 5 1 137.50 282.34 403.58 o -12 6 1 2571.79 2792.31 1088.71 o -11 6 1 70.82 -190.02 233.42 o -10 6 1 11956.13 10786.29 628.42 o -9 6 1 8.66 3.22 149.34 o -8 6 1 9684.63 10369.85 261.21 o -7 6 1 1280.25 1375.82 94.77 o -6 6 1 11993.28 12770.87 477.46 o -5 6 1 12.18 19.43 49.16 o -4 6 1 25385.50 25238.34 423.10 o -3 6 1 3042.51 3059.08 110.71 o -2 6 1 22565.81 23339.92 401.15 o -1 6 1 129.29 113.83 57.36 o 0 6 1 44926.07 46935.45 719.21 o 1 6 1 533.76 463.73 68.72 o 2 6 1 2061.53 2259.85 166.11 o 3 6 1 526.40 501.60 70.30 o 4 6 1 37189.40 36632.29 701.75 o 5 6 1 70.99 40.23 79.89 o 6 6 1 844.84 807.42 95.29 o 7 6 1 74.09 -67.77 83.29 o 8 6 1 30553.25 31812.51 767.97 o 9 6 1 308.93 186.45 101.61 o 10 6 1 450.30 521.23 132.40 o 11 6 1 89.79 -223.55 223.55 o 12 6 1 11676.92 9091.98 907.01 o -11 7 1 513.75 426.85 362.22 o -10 7 1 4743.02 3992.37 370.20 o -9 7 1 1788.19 1662.01 300.89 o -8 7 1 14623.70 15136.55 604.81 o -7 7 1 1.90 -19.79 86.93 o -6 7 1 15297.14 15834.95 477.47 o -5 7 1 10340.01 10482.11 279.93 o -4 7 1 14784.62 15335.95 318.47 o -3 7 1 299.75 272.42 64.51 o -2 7 1 23529.71 24210.83 455.82 o -1 7 1 3856.48 4061.23 154.57 o 0 7 1 1974.79 2031.37 114.19 o 1 7 1 490.73 542.72 81.41 o 2 7 1 27171.60 28596.99 591.77 o 3 7 1 2032.41 2052.65 108.20 o 4 7 1 4074.49 3829.21 148.67 o 5 7 1 4364.56 3899.17 172.12 o 6 7 1 30704.38 32812.09 690.57 o 7 7 1 3741.34 3822.67 196.74 o 8 7 1 18.63 20.57 96.09 o 9 7 1 839.19 862.25 125.50 o 10 7 1 15140.74 13863.46 809.77 o 11 7 1 940.23 928.81 318.49 o -11 8 1 3312.67 2597.63 648.28 o -10 8 1 9657.89 9229.47 700.59 o -9 8 1 448.89 239.47 221.89 o -8 8 1 4967.07 4870.09 330.64 o -7 8 1 8724.59 9093.48 279.48 o -6 8 1 4733.42 4729.35 236.82 o -5 8 1 411.75 311.57 77.18 o -4 8 1 22845.45 22410.48 541.75 o -3 8 1 15114.81 15749.70 358.22 o -2 8 1 5638.85 5746.86 201.72 o -1 8 1 2381.29 2977.14 157.22 o 0 8 1 7534.44 8216.52 234.63 o 1 8 1 14528.13 14704.47 342.69 o 2 8 1 3575.54 3704.98 165.68 o 3 8 1 6165.54 6444.92 211.07 o 4 8 1 17636.32 17747.81 439.97 o 5 8 1 5924.69 5972.90 271.40 o 6 8 1 840.49 884.77 105.16 o 7 8 1 3421.70 3405.97 211.80 o 8 8 1 15588.05 15573.55 522.11 o 9 8 1 2646.72 2322.00 324.88 o 10 8 1 6.55 462.50 488.42 o -10 9 1 1249.07 1434.86 335.95 o -9 9 1 7408.02 7621.34 940.99 o -8 9 1 3136.75 3083.91 302.24 o -7 9 1 27.96 149.70 182.21 o -6 9 1 5800.96 6163.70 266.93 o -5 9 1 19462.76 19550.35 507.91 o -4 9 1 10836.60 10622.54 315.85 o -3 9 1 240.72 138.78 97.87 o -2 9 1 7569.47 7773.72 294.01 o -1 9 1 17562.10 18698.66 451.55 o 0 9 1 1055.28 1086.10 127.86 o 1 9 1 1481.76 1699.74 130.36 o 2 9 1 8497.04 8362.62 328.09 o 3 9 1 11803.23 11721.75 330.07 o 4 9 1 106.38 94.54 106.30 o 5 9 1 6153.19 5732.52 231.20 o 6 9 1 5631.76 5754.64 252.31 o 7 9 1 10012.53 10022.71 448.72 o 8 9 1 5.58 405.13 219.97 o 9 9 1 5056.69 3904.58 482.98 o -8 10 1 1314.43 916.32 310.28 o -7 10 1 17089.54 18361.93 1001.88 o -6 10 1 467.59 482.92 206.89 o -5 10 1 207.81 120.21 128.68 o -4 10 1 816.70 816.60 153.55 o -3 10 1 22227.05 23119.92 654.97 o -2 10 1 1807.55 1620.76 144.79 o -1 10 1 545.73 615.80 122.81 o 0 10 1 5681.31 6437.19 265.67 o 1 10 1 16391.33 18447.37 524.19 o 2 10 1 67.27 77.89 112.42 o 3 10 1 3846.99 3933.39 214.22 o 4 10 1 780.93 757.36 163.75 o 5 10 1 14080.12 14314.89 743.89 o 6 10 1 117.37 194.37 179.91 o 7 10 1 6097.17 5940.29 540.13 o 8 10 1 1428.27 1100.36 306.53 o -7 11 1 11.05 408.72 294.18 o -6 11 1 314.71 676.49 295.85 o -5 11 1 16354.87 16780.11 983.71 o -4 11 1 235.87 284.00 168.36 o -3 11 1 1110.14 1006.41 190.12 o -2 11 1 2.84 -103.11 160.26 o -1 11 1 21383.98 22824.27 709.01 o 0 11 1 79.97 -144.16 144.16 o 1 11 1 961.20 1055.37 190.25 o 2 11 1 123.42 97.25 151.37 o 3 11 1 9865.30 10426.88 534.08 o 4 11 1 622.33 395.43 208.96 o 5 11 1 4297.49 3556.51 357.99 o 6 11 1 362.84 750.35 348.11 o 7 11 1 12539.45 12099.76 1109.11 o -5 12 1 9.19 -246.88 331.46 o -4 12 1 234.54 -236.56 328.50 o -3 12 1 14619.34 14619.80 742.87 o -2 12 1 761.61 827.84 246.11 o -1 12 1 717.54 70.38 433.78 o 0 12 1 1259.53 1130.23 244.22 o 1 12 1 10756.21 10446.85 602.08 o 2 12 1 23.23 9.88 214.37 o 3 12 1 3338.08 2958.46 325.84 o 4 12 1 236.93 370.23 337.32 o 5 12 1 9401.19 8971.56 735.06 o -14 0 2 12482.94 13980.00 1354.75 o -12 0 2 90.96 -273.70 330.16 o -10 0 2 31395.17 37100.38 1408.16 o -8 0 2 2475.82 2830.67 238.19 o -6 0 2 56556.18 59611.23 1836.35 o -4 0 2 300.84 237.65 84.41 o -2 0 2 94175.41 93044.30 2556.04 o 2 0 2 19854.14 19726.93 637.35 o 4 0 2 76753.62 75936.70 2596.95 o 6 0 2 18139.92 18969.28 756.56 o 8 0 2 7425.40 8301.23 523.63 o 10 0 2 2081.94 2483.54 310.85 o 12 0 2 17144.62 17975.01 1140.63 o -14 1 2 138.04 -81.30 484.33 o -13 1 2 224.18 168.42 211.68 o -12 1 2 22450.37 25171.60 772.48 o -11 1 2 729.99 394.47 190.22 o -10 1 2 2772.55 3147.02 221.23 o -9 1 2 3495.86 3705.36 193.39 o -8 1 2 37734.73 41336.02 925.70 o -6 1 2 2427.62 2672.74 124.73 o -5 1 2 1665.91 1624.01 147.64 o -4 1 2 40036.10 40845.04 804.89 o -3 1 2 2345.72 2585.34 93.25 o -2 1 2 20872.16 20137.43 390.32 o -1 1 2 8822.21 8914.80 235.27 o 0 1 2 53324.04 52130.23 1201.30 o 1 1 2 121.06 113.15 32.91 o 2 1 2 27409.69 25862.61 705.66 o 3 1 2 1652.08 1691.70 106.04 o 4 1 2 37313.50 36888.83 776.17 o 5 1 2 109.91 82.46 58.64 o 6 1 2 28261.54 29798.34 724.72 o 7 1 2 4819.67 5278.17 257.17 o 8 1 2 5057.80 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