# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title 'dybrc in P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1910.80 _exptl_crystal_F_000 1007.00 _reflns_d_resolution_high 0.7753 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 9.7399 _cell_length_b 16.3398 _cell_length_c 13.2469 _cell_angle_alpha 90.000 _cell_angle_beta 120.869 _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 15254.00 14992.27 2145.53 o 4 0 0 60085.54 57092.13 3154.13 o 6 0 0 257720.13 278905.75 18200.13 o 8 0 0 27003.08 30344.71 3920.72 o 10 0 0 68155.82 75828.05 10691.17 o 1 1 0 47152.00 50153.29 1838.19 o 2 1 0 3466.35 4729.52 1553.37 o 3 1 0 31557.03 31496.43 1393.89 o 4 1 0 2.44 1014.79 1063.57 o 5 1 0 265.23 172.57 1016.69 o 6 1 0 69846.53 73827.59 3249.85 o 7 1 0 3225.33 3623.05 882.79 o 8 1 0 2004.00 1817.31 707.20 o 9 1 0 1324.51 2097.15 787.63 o 10 1 0 43297.26 49738.36 4222.83 o 0 2 0 55917.16 59924.99 1680.14 o 1 2 0 4779.26 4733.83 1084.68 o 2 2 0 6629.73 6824.67 1287.20 o 3 2 0 19819.34 18300.52 1196.36 o 4 2 0 74330.77 69551.02 1730.46 o 5 2 0 19835.00 19044.22 958.30 o 6 2 0 131133.80 127067.80 4885.67 o 7 2 0 10862.83 11405.05 812.30 o 8 2 0 1389.94 1183.41 764.81 o 9 2 0 8146.15 9955.15 1069.71 o 10 2 0 8850.92 10244.03 1208.70 o 1 3 0 21579.42 22749.48 1010.35 o 2 3 0 167555.50 160906.98 4857.91 o 3 3 0 2715.95 2567.60 1008.94 o 4 3 0 41618.41 39226.75 1229.75 o 5 3 0 3935.13 4040.13 824.33 o 6 3 0 22786.75 23208.28 906.37 o 7 3 0 18042.43 18582.05 773.38 o 8 3 0 48.28 272.75 726.03 o 9 3 0 2711.98 2998.93 692.39 o 10 3 0 1774.32 1018.97 623.21 o 0 4 0 832.31 17420.05 2829.59 o 1 4 0 21.76 134.84 835.78 o 2 4 0 12343.83 12435.41 1102.18 o 3 4 0 20034.78 19900.89 914.90 o 4 4 0 31085.65 30424.09 948.99 o 5 4 0 0.24 894.56 899.70 o 6 4 0 181.23 -540.28 728.39 o 7 4 0 3544.51 2905.77 746.40 o 8 4 0 2467.81 2828.80 660.14 o 9 4 0 5518.24 6066.90 645.76 o 10 4 0 3512.55 2676.64 730.67 o 1 5 0 31737.60 31151.87 728.43 o 2 5 0 258440.41 251306.58 6266.14 o 3 5 0 602.73 3252.07 817.52 o 4 5 0 31535.46 30967.83 1155.37 o 5 5 0 4255.07 5244.33 948.21 o 6 5 0 5701.42 5603.78 849.00 o 7 5 0 29203.92 28623.25 810.60 o 8 5 0 5440.27 5628.04 711.90 o 9 5 0 1218.91 813.65 710.74 o 10 5 0 7643.97 6031.00 894.79 o 0 6 0 24702.55 23446.45 953.71 o 1 6 0 40191.96 39039.48 765.64 o 2 6 0 2617.88 2567.36 688.90 o 3 6 0 1833.76 2236.20 736.91 o 4 6 0 116916.56 115776.89 4551.34 o 5 6 0 3553.33 3649.49 821.10 o 6 6 0 6728.83 6870.01 775.05 o 7 6 0 2180.09 2600.05 676.63 o 8 6 0 124.27 221.57 720.50 o 9 6 0 3299.16 2567.20 669.80 o 10 6 0 10402.96 9191.58 1201.14 o 1 7 0 9008.61 9660.83 624.27 o 2 7 0 21148.73 21019.75 712.66 o 3 7 0 4455.42 5377.45 710.18 o 4 7 0 9166.23 9463.46 773.30 o 5 7 0 7524.93 8026.98 843.12 o 6 7 0 75622.63 77133.66 2409.68 o 7 7 0 20473.07 21269.12 1221.86 o 8 7 0 23593.35 23367.54 1324.80 o 9 7 0 1994.85 1739.84 675.40 o 10 7 0 35436.60 32842.51 3763.88 o 0 8 0 2383799.00 2490496.00 78170.98 o 1 8 0 23308.14 22050.57 684.55 o 2 8 0 50.49 882.89 534.85 o 3 8 0 51816.64 49967.88 1003.80 o 4 8 0 16389.43 15611.08 739.42 o 5 8 0 10006.93 9953.96 928.04 o 6 8 0 87145.42 90445.62 3538.57 o 7 8 0 1997.91 1432.61 745.93 o 8 8 0 12254.95 12965.83 861.02 o 9 8 0 16832.68 17580.36 1104.10 o 1 9 0 71106.41 68231.21 1083.65 o 2 9 0 2331.19 2379.28 536.94 o 3 9 0 50377.20 48949.54 1091.06 o 4 9 0 17375.19 16798.71 664.06 o 5 9 0 20277.52 19633.93 984.71 o 6 9 0 11433.26 11254.24 932.25 o 7 9 0 594.04 932.81 781.43 o 8 9 0 561.51 956.22 849.87 o 9 9 0 1057.65 353.04 720.55 o 0 10 0 171567.20 169257.92 2616.57 o 1 10 0 9608.91 8805.33 575.23 o 2 10 0 40091.20 39838.89 856.79 o 3 10 0 115733.87 111807.43 2297.59 o 4 10 0 360.34 -159.54 612.65 o 5 10 0 82534.31 80761.16 2252.85 o 6 10 0 232851.44 228040.97 8283.59 o 7 10 0 56270.11 54763.12 2231.78 o 8 10 0 19313.83 19007.60 1093.71 o 9 10 0 273.53 227.04 636.17 o 1 11 0 66.46 603.74 494.56 o 2 11 0 19055.35 19033.05 665.20 o 3 11 0 1731.15 1616.43 604.26 o 4 11 0 7283.34 7539.08 577.96 o 5 11 0 8596.02 8315.77 611.97 o 6 11 0 22610.15 22461.39 778.12 o 7 11 0 166.66 86.42 653.08 o 8 11 0 6840.92 6352.93 648.52 o 9 11 0 2654.39 1915.52 652.87 o 0 12 0 777.87 811.17 760.39 o 1 12 0 2875.56 3322.89 514.58 o 2 12 0 10982.21 11366.64 686.08 o 3 12 0 23887.50 23637.13 673.66 o 4 12 0 62181.79 61993.43 2027.69 o 5 12 0 3060.03 2747.54 592.87 o 6 12 0 626.98 801.46 584.63 o 7 12 0 4335.83 4122.26 632.13 o 8 12 0 1691.96 1574.41 647.67 o 1 13 0 3736.28 4400.03 508.07 o 2 13 0 89265.66 91519.98 1560.41 o 3 13 0 381.10 933.29 533.50 o 4 13 0 3241.87 3551.84 609.12 o 5 13 0 7452.90 7342.83 625.18 o 6 13 0 1213.59 1482.98 634.27 o 7 13 0 4075.04 2780.38 699.38 o 8 13 0 333.16 285.04 623.51 o 0 14 0 20671.61 20825.59 1021.49 o 1 14 0 3772.83 4618.38 497.65 o 2 14 0 29957.95 31467.49 918.81 o 3 14 0 24128.89 25522.29 914.31 o 4 14 0 14051.26 15085.12 615.99 o 5 14 0 4122.99 4058.09 600.13 o 6 14 0 155.69 170.39 597.24 o 7 14 0 1056.19 605.04 599.52 o 8 14 0 864.64 636.59 964.51 o 1 15 0 8322.20 8571.23 550.47 o 2 15 0 9780.55 10632.72 560.30 o 3 15 0 409.57 542.69 530.90 o 4 15 0 1622.24 1970.16 592.82 o 5 15 0 1587.98 1543.08 589.99 o 6 15 0 24056.21 23839.90 1160.30 o 7 15 0 18866.84 16586.55 651.52 o 0 16 0 281519.69 278535.41 20172.30 o 1 16 0 6800.39 8008.19 528.81 o 2 16 0 10199.75 10641.92 570.82 o 3 16 0 4848.05 5445.92 556.34 o 4 16 0 59.72 415.92 579.98 o 5 16 0 14659.00 14955.27 981.73 o 6 16 0 293.67 1063.04 593.88 o 1 17 0 37274.89 37610.68 1613.71 o 2 17 0 4725.43 5098.63 572.83 o 3 17 0 25086.47 27241.33 961.17 o 4 17 0 13481.33 13918.67 614.07 o 5 17 0 11794.63 12157.15 709.17 o 6 17 0 34.00 500.35 611.87 o 0 18 0 49683.34 51346.93 2762.84 o 1 18 0 1360.75 1283.90 566.43 o 2 18 0 23309.00 25136.06 819.11 o 3 18 0 88228.96 90191.52 2698.07 o 4 18 0 7345.61 7537.40 714.63 o 5 18 0 33983.88 32679.79 1733.04 o 1 19 0 2103.77 1663.56 617.95 o 2 19 0 138.51 53.00 635.48 o 3 19 0 266.88 891.51 609.05 o 4 19 0 4.76 -188.61 633.73 o 0 20 0 12490.60 9582.64 2012.57 o 1 20 0 14921.64 15061.09 660.33 o 2 20 0 2155.97 1162.45 733.77 o 3 20 0 547.80 516.50 688.28 o -11 1 1 0.96 279.61 636.61 o -10 1 1 10940.73 11910.73 1277.69 o -9 1 1 3384.42 3672.86 703.44 o -8 1 1 9582.70 10304.80 881.45 o -7 1 1 34273.33 36165.00 2238.52 o -6 1 1 79904.48 85258.57 3841.22 o -5 1 1 491.73 884.63 1016.88 o -4 1 1 1937.28 1767.46 1072.15 o -3 1 1 52646.97 51054.48 1420.20 o -2 1 1 173053.72 165532.83 9821.72 o -1 1 1 144201.64 158128.11 4212.21 o 0 1 1 37049.45 41156.09 1822.63 o 1 1 1 3605.16 3505.29 1724.38 o 2 1 1 86.01 563.83 1655.71 o 3 1 1 144282.64 138696.73 9402.94 o 4 1 1 16651.16 18039.42 1059.13 o 5 1 1 41256.59 40470.16 1900.49 o 6 1 1 4188.07 4966.87 843.85 o 7 1 1 1696.32 2400.18 794.43 o 8 1 1 2405.07 1854.42 775.14 o 9 1 1 52482.34 61637.01 4082.96 o 10 1 1 1436.36 1068.66 608.08 o -11 2 1 283.22 312.12 786.74 o -10 2 1 35006.54 37804.27 3489.15 o -9 2 1 842.58 780.60 714.80 o -8 2 1 74369.74 82184.34 4447.44 o -7 2 1 3630.57 4122.66 797.12 o -6 2 1 3352.58 3707.31 883.64 o -5 2 1 217.02 532.57 880.67 o -4 2 1 792.66 625.69 924.23 o -3 2 1 80810.22 76323.16 3102.05 o -2 2 1 25.28 287.11 1169.39 o -1 2 1 3663.15 3694.19 856.46 o 0 2 1 40948.08 45483.08 1163.79 o 1 2 1 10408.42 11404.28 1436.21 o 2 2 1 1744.81 1287.66 1496.19 o 3 2 1 195.88 440.01 1091.60 o 4 2 1 96.11 93.80 969.68 o 5 2 1 60381.40 59548.92 2615.50 o 6 2 1 17592.28 17537.75 783.40 o 7 2 1 8460.82 9605.79 711.12 o 8 2 1 1035.80 483.97 665.08 o 9 2 1 338.26 467.23 625.81 o 10 2 1 21555.76 21489.39 3566.11 o -10 3 1 42883.88 47648.89 4095.40 o -9 3 1 2093.18 2755.07 713.43 o -8 3 1 19454.09 20512.36 969.56 o -7 3 1 23257.06 24084.22 821.07 o -6 3 1 5339.64 4378.45 773.71 o -5 3 1 58053.29 53492.86 1479.08 o -4 3 1 118724.31 115507.88 3575.64 o -3 3 1 1072.52 1252.08 933.35 o -2 3 1 1684.25 1791.62 904.53 o -1 3 1 906.98 2422.42 779.40 o 0 3 1 28074.22 28783.82 898.75 o 1 3 1 17.85 685.87 1190.43 o 2 3 1 57350.64 57083.54 1450.15 o 3 3 1 48777.86 47068.14 1322.06 o 4 3 1 13991.19 34697.20 8118.91 o 5 3 1 523.83 737.88 944.53 o 6 3 1 52720.60 51228.88 2275.57 o 7 3 1 14749.00 14928.57 694.90 o 8 3 1 1286.87 1186.51 708.38 o 9 3 1 38791.90 43951.98 4149.98 o 10 3 1 5648.46 4162.89 928.92 o -10 4 1 55373.58 60084.37 5615.17 o -9 4 1 13426.90 15112.53 1088.72 o -8 4 1 10367.13 10908.57 685.25 o -7 4 1 154527.25 152004.80 5027.96 o -6 4 1 8110.28 7704.49 766.04 o -5 4 1 89086.81 86365.71 2717.82 o -4 4 1 2352025.50 2476725.50 57325.52 o -3 4 1 39209.72 36148.05 1225.60 o -2 4 1 9180.72 9140.30 893.23 o -1 4 1 19884.51 18986.80 719.85 o 0 4 1 156758.20 155834.28 2125.20 o 1 4 1 25.80 12716.19 826.05 o 2 4 1 318659.38 309600.47 9691.21 o 3 4 1 114.00 1130.25 1087.22 o 4 4 1 29474.18 27882.99 977.65 o 5 4 1 31936.55 28572.98 959.87 o 6 4 1 710321.63 706538.25 25027.48 o 7 4 1 73441.03 73209.23 2674.39 o 8 4 1 6239.65 6320.33 712.22 o 9 4 1 113236.95 126059.73 11387.11 o 10 4 1 13707.38 13064.11 1674.24 o -10 5 1 6420.63 5382.61 802.34 o -9 5 1 6817.70 6822.19 776.50 o -8 5 1 2445.39 2324.90 637.77 o -7 5 1 23765.11 22712.30 899.83 o -6 5 1 85.49 116.69 799.96 o -5 5 1 40411.52 39705.02 1387.41 o -4 5 1 53689.86 52240.18 2452.61 o -3 5 1 26108.33 25277.28 1277.01 o -2 5 1 1.78 1207.61 669.22 o -1 5 1 31216.04 29819.80 702.87 o 0 5 1 60937.24 58390.06 833.82 o 1 5 1 573.42 1349.01 713.03 o 2 5 1 77054.27 73104.52 2312.08 o 3 5 1 1562.93 1883.06 864.60 o 4 5 1 238.26 1135.67 902.31 o 5 5 1 9474.76 9067.66 836.06 o 6 5 1 26636.93 26304.84 1318.38 o 7 5 1 4674.94 4593.63 701.04 o 8 5 1 398.11 415.57 634.10 o 9 5 1 18631.70 19809.41 1864.00 o 10 5 1 3738.03 3969.99 853.30 o -10 6 1 93911.24 91783.81 9045.18 o -9 6 1 1421.00 898.87 672.32 o -8 6 1 24576.18 24718.98 1585.34 o -7 6 1 38394.95 36195.93 1698.57 o -6 6 1 25702.26 24988.54 977.54 o -5 6 1 43336.55 42897.35 1332.22 o -4 6 1 67321.77 67270.30 3393.79 o -3 6 1 26082.81 25775.89 914.80 o -2 6 1 12703.73 12037.70 616.38 o -1 6 1 98065.39 93052.65 1276.52 o 0 6 1 27860.24 26803.02 643.13 o 1 6 1 236220.20 230832.77 7009.52 o 2 6 1 175663.47 172513.94 3052.55 o 3 6 1 49545.17 48258.54 1811.11 o 4 6 1 13969.92 14685.57 979.68 o 5 6 1 26827.79 25934.42 809.67 o 6 6 1 2603.65 3605.19 757.60 o 7 6 1 58777.23 58298.06 2367.16 o 8 6 1 18838.90 19871.89 1513.47 o 9 6 1 18751.77 20417.88 1532.66 o -10 7 1 18223.87 18557.36 1843.94 o -9 7 1 1905.25 1635.82 642.60 o -8 7 1 24124.94 24461.70 1230.40 o -7 7 1 2135.65 2121.87 742.43 o -6 7 1 6136.96 6745.24 925.45 o -5 7 1 785.53 1658.84 1042.32 o -4 7 1 7.64 290.28 729.25 o -3 7 1 20623.36 19564.24 592.94 o -2 7 1 110824.11 109591.60 1544.22 o -1 7 1 23461.06 21962.50 615.85 o 0 7 1 129.04 776.93 630.64 o 1 7 1 9649.03 9818.47 571.08 o 2 7 1 5832.75 6124.79 709.92 o 3 7 1 52026.57 50677.35 1592.79 o 4 7 1 18709.06 19257.82 1142.82 o 5 7 1 12953.31 12566.41 809.45 o 6 7 1 4177.23 4985.90 745.58 o 7 7 1 102.17 545.33 738.03 o 8 7 1 1092.97 2061.78 741.82 o 9 7 1 14678.14 14483.85 1427.67 o -10 8 1 399.97 378.85 740.85 o -9 8 1 2483.98 1897.22 691.61 o -8 8 1 27915.89 28345.14 1864.47 o -7 8 1 7477.90 7269.04 933.37 o -6 8 1 3.77 117.90 876.07 o -5 8 1 8853.10 8612.88 864.17 o -4 8 1 1399.89 1812.73 602.14 o -3 8 1 14826.50 14637.47 594.35 o -2 8 1 51432.51 48950.14 1225.67 o -1 8 1 50591.02 48537.55 700.54 o 0 8 1 50309.61 47530.59 655.30 o 1 8 1 13969.32 14609.81 603.93 o 2 8 1 11251.38 11370.81 688.61 o 3 8 1 29437.53 28093.51 725.95 o 4 8 1 26411.75 25552.44 1100.52 o 5 8 1 23477.05 23378.07 1268.65 o 6 8 1 8599.16 8597.67 735.23 o 7 8 1 5722.53 5036.97 758.21 o 8 8 1 845.98 746.27 693.75 o 9 8 1 2680.26 1890.64 645.98 o -10 9 1 1115.30 1220.61 960.14 o -9 9 1 7415.93 6872.97 790.28 o -8 9 1 749.33 300.70 707.20 o -7 9 1 25489.83 26347.46 1533.91 o -6 9 1 69225.73 70981.57 3118.65 o -5 9 1 47.61 489.58 609.06 o -4 9 1 9544.55 10311.87 586.88 o -3 9 1 24775.46 25197.80 610.81 o -2 9 1 99533.08 98211.22 1607.64 o -1 9 1 63142.24 61135.97 639.49 o 0 9 1 16876.54 16669.87 582.91 o 1 9 1 1640.18 1816.55 511.39 o 2 9 1 374.82 490.15 583.12 o 3 9 1 54298.20 53012.89 710.93 o 4 9 1 14442.43 15343.22 957.46 o 5 9 1 30797.22 30832.25 1602.07 o 6 9 1 10930.96 10743.16 697.48 o 7 9 1 1866.16 2084.04 754.35 o 8 9 1 4049.13 3990.38 723.16 o 9 9 1 37655.52 33455.87 4559.67 o -9 10 1 186.98 247.55 625.61 o -8 10 1 26560.92 26286.56 1341.96 o -7 10 1 4186.90 5035.78 779.63 o -6 10 1 3308.20 3176.95 645.18 o -5 10 1 4633.60 4594.53 607.16 o -4 10 1 19314.99 19614.18 661.54 o -3 10 1 15814.92 16429.27 604.03 o -2 10 1 15240.55 16159.16 577.90 o -1 10 1 6225.03 6226.09 500.57 o 0 10 1 41469.06 39973.21 725.24 o 1 10 1 18265.20 18276.22 586.68 o 2 10 1 15375.83 15752.00 612.72 o 3 10 1 48.04 426.06 665.17 o 4 10 1 8913.05 9383.36 631.44 o 5 10 1 7363.56 6802.20 635.73 o 6 10 1 16529.53 16221.77 757.25 o 7 10 1 7.02 -21.90 720.81 o 8 10 1 12.41 507.59 761.74 o 9 10 1 3.74 -242.88 1066.81 o -9 11 1 2725.32 1254.60 685.25 o -8 11 1 9765.09 8852.91 700.00 o -7 11 1 20374.53 19943.29 769.56 o -6 11 1 16948.08 17231.87 723.12 o -5 11 1 29892.54 28670.55 1351.98 o -4 11 1 39005.06 39575.68 919.37 o -3 11 1 655.72 858.98 567.03 o -2 11 1 156.53 548.19 517.42 o -1 11 1 20353.72 20163.88 521.66 o 0 11 1 3237.91 3881.59 525.63 o 1 11 1 225.46 234.75 627.13 o 2 11 1 23559.50 23682.25 630.61 o 3 11 1 63097.74 63405.94 1320.62 o 4 11 1 23940.72 22994.46 664.66 o 5 11 1 2195.48 2400.34 585.18 o 6 11 1 22225.04 22173.42 988.14 o 7 11 1 14044.73 12891.36 986.80 o 8 11 1 2976.45 2782.46 684.15 o -9 12 1 11641.73 8213.12 669.56 o -8 12 1 2398.49 2063.56 672.91 o -7 12 1 41985.43 40772.08 1265.52 o -6 12 1 4188.55 3960.23 579.31 o -5 12 1 63.15 480.33 575.84 o -4 12 1 548137.06 547680.56 14233.85 o -3 12 1 206.09 1039.46 543.40 o 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