# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # #_reflns_d_resolution_high 0.8106 # #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' # '-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 29.0856 #_cell_length_b 9.7417 #_cell_length_c 21.1140 #_cell_angle_alpha 90.000 #_cell_angle_beta 126.853 #_cell_angle_gamma 90.000 # data_mps2 _shelx_title ' mps2 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 916.32 _exptl_crystal_F_000 2624.00 _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 41986.32 39783.24 1386.22 o 4 0 0 217100.11 214737.98 2796.94 o 6 0 0 51730.01 50556.18 960.01 o 8 0 0 349293.75 344656.69 4569.81 o 10 0 0 43420.37 43122.75 709.56 o 12 0 0 200508.87 200356.02 2267.51 o 14 0 0 246438.05 247115.47 2772.18 o 16 0 0 2486.64 3417.13 520.87 o 18 0 0 50028.38 51766.84 2240.87 o 20 0 0 284.30 1197.90 850.25 o 22 0 0 50178.66 56223.39 2647.73 o 24 0 0 15679.83 18294.80 1691.68 o 26 0 0 22286.32 22423.86 2083.42 o 28 0 0 54687.50 56814.16 3199.45 o 1 1 0 23789.76 23624.02 282.84 o 3 1 0 18637.28 19156.71 273.52 o 5 1 0 31803.16 35222.37 921.10 o 7 1 0 114473.34 119083.89 1523.50 o 9 1 0 101.23 39.34 194.38 o 11 1 0 63253.90 61226.44 872.49 o 13 1 0 270.88 374.93 204.76 o 15 1 0 10424.01 10158.01 475.62 o 17 1 0 930.74 327.69 358.90 o 19 1 0 14285.08 14408.50 733.55 o 21 1 0 16934.91 17185.97 861.71 o 23 1 0 608.47 1075.54 1061.86 o 25 1 0 6253.57 5451.97 915.49 o 27 1 0 7.32 -953.35 742.16 o 0 2 0 167304.41 169024.75 2360.54 o 2 2 0 17534.35 17804.27 338.35 o 4 2 0 416170.19 401806.94 3078.48 o 6 2 0 26470.16 25971.56 422.71 o 8 2 0 196095.08 198888.75 2369.48 o 10 2 0 55414.77 53937.77 1005.01 o 12 2 0 21536.16 22411.64 561.81 o 14 2 0 22179.89 23267.08 634.16 o 16 2 0 2345.76 2627.68 333.69 o 18 2 0 36046.32 37920.85 1087.73 o 20 2 0 7687.66 8044.45 660.37 o 22 2 0 21971.85 22658.46 1006.08 o 24 2 0 30197.30 29863.84 1198.38 o 26 2 0 6701.57 7119.30 938.47 o 28 2 0 20005.94 20760.61 1464.95 o 1 3 0 147223.48 147770.64 1390.08 o 3 3 0 166048.34 162720.73 1572.28 o 5 3 0 30965.24 30411.17 396.44 o 7 3 0 181368.39 178402.25 1563.74 o 9 3 0 625.75 789.49 187.81 o 11 3 0 134823.23 126471.13 1828.77 o 13 3 0 22620.79 23467.19 618.20 o 15 3 0 51549.86 51423.52 971.64 o 17 3 0 28553.63 26822.61 740.61 o 19 3 0 32184.53 32702.75 1065.42 o 21 3 0 38487.78 39694.29 1240.19 o 23 3 0 1351.17 1950.08 585.15 o 25 3 0 31034.73 31061.34 1613.69 o 27 3 0 1853.27 1935.48 733.33 o 0 4 0 241.74 240.96 141.09 o 2 4 0 2488.78 3227.86 165.14 o 4 4 0 75020.84 76290.52 1083.53 o 6 4 0 2189.42 2270.22 225.94 o 8 4 0 30574.53 33310.93 486.19 o 10 4 0 1342.44 1535.49 191.05 o 12 4 0 568.66 445.79 244.98 o 14 4 0 1663.15 1021.31 302.73 o 16 4 0 2883.44 3309.15 387.39 o 18 4 0 1025.59 1075.50 357.19 o 20 4 0 4260.01 3976.32 787.59 o 22 4 0 1570.07 1708.86 572.46 o 24 4 0 3559.73 3183.07 660.48 o 26 4 0 47.62 -324.70 530.25 o 1 5 0 133506.73 129114.16 1174.28 o 3 5 0 171701.12 167421.58 2190.70 o 5 5 0 6930.77 6492.16 248.16 o 7 5 0 156098.37 152893.31 1463.13 o 9 5 0 352.82 726.91 219.05 o 11 5 0 104355.54 105433.05 1750.61 o 13 5 0 13960.63 14080.79 443.83 o 15 5 0 72077.61 71723.78 1125.57 o 17 5 0 50454.82 51523.80 1090.84 o 19 5 0 11945.09 10942.49 578.42 o 21 5 0 33040.13 34820.61 1059.56 o 23 5 0 1636.85 1689.63 538.67 o 25 5 0 30012.63 30714.04 1561.58 o 0 6 0 3939.64 3797.24 476.77 o 2 6 0 711.54 824.87 169.55 o 4 6 0 7069.87 6927.81 288.60 o 6 6 0 23061.29 22846.41 427.09 o 8 6 0 2710.40 2746.90 233.62 o 10 6 0 38974.28 39126.63 709.56 o 12 6 0 729.15 562.12 261.34 o 14 6 0 4826.70 4072.33 429.31 o 16 6 0 197.13 157.53 505.07 o 18 6 0 17356.63 16837.70 729.67 o 20 6 0 1869.18 3018.43 590.32 o 22 6 0 11994.45 15447.24 2395.18 o 24 6 0 4846.75 5986.91 958.28 o 1 7 0 21682.00 22219.13 599.66 o 3 7 0 83274.64 84647.23 1212.58 o 5 7 0 26094.70 25765.41 657.40 o 7 7 0 111461.22 110660.14 1662.85 o 9 7 0 356.05 702.42 289.15 o 11 7 0 62082.51 63040.43 2812.74 o 13 7 0 2521.29 2354.04 572.45 o 15 7 0 36252.40 38214.13 1407.68 o 17 7 0 4702.26 7431.10 1135.55 o 19 7 0 16510.96 16746.53 1672.78 o 21 7 0 16513.65 14708.37 1188.46 o 23 7 0 1490.25 1875.58 1163.89 o 0 8 0 95678.38 95389.72 2623.17 o 2 8 0 3950.44 4069.09 383.11 o 4 8 0 85428.26 82669.28 1266.43 o 6 8 0 31439.36 30574.97 939.80 o 8 8 0 47097.98 46996.86 1415.06 o 10 8 0 33841.32 33422.30 1311.78 o 12 8 0 14719.64 13308.09 940.94 o 14 8 0 72892.36 76868.48 2072.04 o 16 8 0 2747.05 2352.54 676.05 o 18 8 0 45936.20 45692.33 1747.08 o 20 8 0 1034.58 1870.53 819.49 o 1 9 0 18.72 -45.03 317.20 o 3 9 0 59.11 -183.78 289.74 o 5 9 0 1521.85 1880.91 374.68 o 7 9 0 288.90 530.85 622.46 o 9 9 0 543.06 1209.31 614.02 o 11 9 0 697.50 390.61 1384.96 o 13 9 0 20.31 -652.49 851.51 o 15 9 0 584.05 343.88 626.14 o 17 9 0 114.86 815.64 729.73 o 19 9 0 417.54 474.20 759.94 o 0 10 0 66203.45 67061.26 3003.58 o 2 10 0 6850.53 6840.91 533.05 o 4 10 0 49051.65 48616.99 1246.91 o 6 10 0 14665.37 16011.83 1099.02 o 8 10 0 19880.82 18844.13 1134.47 o 10 10 0 29201.87 26787.60 1366.75 o 12 10 0 16209.96 14791.05 1385.59 o 14 10 0 49479.78 49761.03 1894.53 o 1 11 0 7132.42 7115.37 655.25 o 3 11 0 10813.94 10435.55 1321.08 o 5 11 0 6513.91 7313.91 1284.19 o 7 11 0 21549.96 21235.51 1487.62 o 9 11 0 401.38 674.46 771.41 o 11 11 0 8376.29 8207.58 1365.43 o 0 12 0 3870.65 1587.13 1083.28 o -29 1 1 5546.53 5677.10 1018.67 o -27 1 1 50052.11 49951.12 1957.71 o -25 1 1 71.93 1246.58 727.31 o -23 1 1 45374.43 44299.19 1663.67 o -21 1 1 13781.28 13447.94 765.41 o -19 1 1 66029.63 66747.69 1462.90 o -17 1 1 32499.20 33082.43 962.35 o -15 1 1 54453.96 53220.02 1147.91 o -13 1 1 207718.00 196392.87 3885.60 o -11 1 1 10647.30 11829.94 503.58 o -9 1 1 132079.08 128944.97 2435.05 o -7 1 1 34619.29 35738.53 671.32 o -5 1 1 244658.98 247407.73 2513.36 o -3 1 1 219028.81 219917.94 2312.06 o -1 1 1 293346.62 290933.06 2437.59 o 1 1 1 275575.75 277476.78 2911.61 o 3 1 1 37950.38 38961.84 488.50 o 5 1 1 166828.44 165425.61 2843.17 o 7 1 1 35176.64 36668.64 565.53 o 9 1 1 179671.92 177907.91 2237.91 o 11 1 1 871.44 991.07 209.92 o 13 1 1 83217.80 83987.09 1138.73 o 15 1 1 20938.28 21360.01 1030.65 o 17 1 1 13329.28 13454.59 776.26 o 19 1 1 44575.29 44249.23 1204.45 o 21 1 1 666.07 391.47 455.21 o 23 1 1 42029.60 41410.93 1303.75 o 25 1 1 4564.23 4260.72 940.57 o 27 1 1 40202.01 42066.11 1879.17 o -28 2 1 992.46 -477.11 799.47 o -26 2 1 15365.57 15389.63 939.72 o -24 2 1 15248.53 14308.60 889.49 o -22 2 1 1409.51 1709.39 533.94 o -20 2 1 31861.63 31558.14 1056.83 o -18 2 1 1409.25 1780.62 422.86 o -16 2 1 29566.02 30197.57 720.37 o -14 2 1 741.75 881.69 559.96 o -12 2 1 75775.84 77422.12 1632.45 o -10 2 1 91464.09 93279.85 1406.63 o -8 2 1 103493.52 103658.99 1275.58 o -6 2 1 40261.66 41228.32 547.83 o -4 2 1 21911.67 22727.92 383.76 o -2 2 1 230018.58 232310.48 2041.37 o 0 2 1 2486.56 2861.19 134.62 o 2 2 1 18159.43 18144.08 276.58 o 4 2 1 12866.82 12728.13 306.61 o 6 2 1 47105.76 47593.09 751.42 o 8 2 1 29397.74 31132.36 570.76 o 10 2 1 31883.91 34975.65 654.16 o 12 2 1 36197.13 37048.85 788.33 o 14 2 1 54.32 346.40 439.11 o 16 2 1 18211.98 17747.20 736.33 o 18 2 1 3982.92 3752.40 531.67 o 20 2 1 49190.54 47514.05 1314.58 o 22 2 1 18620.82 18628.73 1348.18 o 24 2 1 4514.37 5200.70 717.69 o 26 2 1 15515.96 17456.53 1068.20 o -27 3 1 9149.00 9415.88 862.08 o -25 3 1 189.17 -697.90 485.84 o -23 3 1 26992.23 28052.74 1118.85 o -21 3 1 6961.10 6647.62 645.58 o -19 3 1 6637.48 7264.41 645.45 o -17 3 1 20952.74 20876.54 656.38 o -15 3 1 347.33 118.86 381.32 o -13 3 1 19529.94 20545.57 768.41 o -11 3 1 2854.92 2916.75 219.84 o -9 3 1 152729.16 151842.80 1557.38 o -7 3 1 61040.39 62659.00 704.63 o -5 3 1 143569.19 142165.08 1260.53 o -3 3 1 139348.41 138719.83 1790.03 o -1 3 1 23461.11 23978.67 381.31 o 1 3 1 84420.78 85505.36 803.68 o 3 3 1 189574.37 187906.39 2056.42 o 5 3 1 336334.25 340716.72 2757.93 o 7 3 1 10549.90 10762.08 297.89 o 9 3 1 54615.82 57522.97 849.15 o 11 3 1 924.64 1185.35 284.90 o 13 3 1 24803.79 25308.11 648.03 o 15 3 1 429.95 369.29 265.86 o 17 3 1 23621.55 24315.19 895.53 o 19 3 1 24413.30 25944.18 994.94 o 21 3 1 86.39 -290.61 543.43 o 23 3 1 13309.66 14135.76 915.83 o 25 3 1 1288.11 780.44 633.57 o -26 4 1 10402.48 11882.69 868.69 o -24 4 1 24059.30 25231.68 993.23 o -22 4 1 997.19 509.40 420.35 o -20 4 1 84760.88 86370.66 1796.26 o -18 4 1 50.68 454.19 339.36 o -16 4 1 132828.72 138727.03 1823.84 o -14 4 1 84637.12 86327.76 1343.58 o -12 4 1 155665.64 155064.11 1536.15 o -10 4 1 123565.37 122718.07 1560.45 o -8 4 1 86307.58 86492.09 938.19 o -6 4 1 270765.47 275902.75 2290.76 o -4 4 1 40474.97 41551.39 521.56 o -2 4 1 444054.78 455327.75 3958.40 o 0 4 1 1171.20 1341.49 113.95 o 2 4 1 270039.91 269286.87 3432.14 o 4 4 1 15322.29 14309.63 324.46 o 6 4 1 124799.52 126750.13 1811.88 o 8 4 1 72330.26 74390.91 781.49 o 10 4 1 92212.94 90879.25 912.54 o 12 4 1 113911.30 116298.80 1529.16 o 14 4 1 7890.16 8197.12 467.05 o 16 4 1 110959.94 111676.84 1735.21 o 18 4 1 736.05 524.35 439.87 o 20 4 1 50646.04 50699.55 1398.03 o 22 4 1 7610.53 6677.86 714.79 o 24 4 1 24247.71 26402.86 1189.81 o 26 4 1 27776.33 27267.42 1274.44 o -25 5 1 5.66 572.19 603.85 o -23 5 1 791.63 893.16 569.77 o -21 5 1 5314.95 5615.36 669.69 o -19 5 1 712.86 840.50 378.42 o -17 5 1 4563.76 4396.75 459.08 o -15 5 1 84.35 539.48 271.90 o -13 5 1 9238.45 8954.90 533.43 o -11 5 1 3584.24 4286.43 276.03 o -9 5 1 21825.75 23665.17 472.19 o -7 5 1 1088.22 1291.48 182.30 o -5 5 1 10069.91 9832.92 278.12 o -3 5 1 344.29 593.76 145.03 o -1 5 1 2402.93 2630.90 200.72 o 1 5 1 55.55 246.10 153.47 o 3 5 1 372.64 365.03 142.86 o 5 5 1 2424.05 2241.41 182.03 o 7 5 1 30.28 180.99 154.95 o 9 5 1 7672.70 7259.57 267.04 o 11 5 1 6607.18 6786.53 348.78 o 13 5 1 2977.11 3008.63 374.57 o 15 5 1 466.48 445.83 312.51 o 17 5 1 5176.81 6101.37 494.82 o 19 5 1 4268.88 3793.74 610.95 o 21 5 1 7445.57 8153.05 809.52 o 23 5 1 2100.65 2219.37 678.45 o 25 5 1 84.73 487.46 584.18 o -24 6 1 19212.17 20125.57 1629.96 o -22 6 1 7686.87 6886.34 933.30 o -20 6 1 40414.89 44176.62 1299.78 o -18 6 1 2473.39 2537.64 527.70 o -16 6 1 106251.56 110467.38 2649.38 o -14 6 1 20629.73 20159.36 592.43 o -12 6 1 65087.65 67150.80 1215.41 o -10 6 1 42588.82 43911.81 793.07 o -8 6 1 61627.16 64615.52 958.06 o -6 6 1 140078.05 139986.52 1571.77 o -4 6 1 22796.40 22397.49 488.24 o -2 6 1 126378.79 125164.94 1397.78 o 0 6 1 122.20 108.14 191.57 o 2 6 1 108123.76 106747.15 1259.01 o 4 6 1 4070.32 4093.59 217.36 o 6 6 1 99685.74 98589.39 1003.32 o 8 6 1 21885.89 20795.78 466.81 o 10 6 1 6819.13 7163.50 425.03 o 12 6 1 75178.48 74759.02 1237.09 o 14 6 1 2079.72 2002.64 380.10 o 16 6 1 42260.80 42128.46 926.53 o 18 6 1 1419.39 1038.21 398.20 o 20 6 1 32507.02 34190.27 1089.06 o 22 6 1 10719.41 11204.70 1131.02 o 24 6 1 18521.61 19994.52 1665.85 o -23 7 1 18354.49 17727.97 1881.88 o -21 7 1 9616.91 9181.90 973.15 o -19 7 1 11731.26 12185.89 1028.61 o -17 7 1 21969.26 23515.70 1197.91 o -15 7 1 8453.64 7836.85 772.82 o -13 7 1 48884.36 49171.55 1546.54 o -11 7 1 6531.85 5704.24 506.05 o -9 7 1 147754.37 141473.47 1725.37 o -7 7 1 605.34 314.64 279.19 o -5 7 1 60644.20 63890.07 1559.44 o -3 7 1 9099.93 9282.97 493.96 o -1 7 1 42483.92 41792.48 810.64 o 1 7 1 21958.22 21751.10 597.83 o 3 7 1 15061.79 14396.24 512.63 o 5 7 1 71270.89 68798.20 1221.59 o 7 7 1 404.29 532.55 266.51 o 9 7 1 45794.19 44252.30 1381.31 o 11 7 1 3392.23 3584.68 868.51 o 13 7 1 33728.82 31850.65 1263.10 o 15 7 1 14396.19 12920.98 976.27 o 17 7 1 23929.06 22701.34 1229.60 o 19 7 1 32044.13 33068.21 1489.60 o 21 7 1 2648.45 4152.99 1196.64 o -22 8 1 1379.16 1185.25 798.06 o -20 8 1 6645.21 5039.01 856.04 o -18 8 1 1823.88 1482.52 684.94 o -16 8 1 3584.09 3748.09 963.61 o -14 8 1 1116.84 1347.43 589.05 o -12 8 1 13750.41 14466.03 981.09 o -10 8 1 7723.32 6891.87 816.55 o -8 8 1 18667.19 17544.78 759.04 o -6 8 1 21601.77 20575.71 995.24 o -4 8 1 5883.94 5294.74 398.10 o -2 8 1 2654.12 2331.26 338.41 o 0 8 1 3354.91 3227.19 377.03 o 2 8 1 11504.20 10474.46 500.45 o 4 8 1 1075.82 819.92 295.34 o 6 8 1 10273.35 9830.40 570.70 o 8 8 1 10611.88 10325.32 823.14 o 10 8 1 1153.90 664.50 635.48 o 12 8 1 1842.19 1443.60 586.55 o 14 8 1 29.77 912.77 797.97 o 16 8 1 4961.53 5002.90 884.89 o 18 8 1 643.62 2392.25 705.86 o 20 8 1 4884.89 5984.38 1572.64 o -19 9 1 21647.81 23114.79 2104.83 o -17 9 1 24488.45 23704.99 1402.23 o -15 9 1 23756.74 24201.22 1309.68 o -13 9 1 71899.68 72516.33 2071.18 o -11 9 1 3297.74 3644.03 725.61 o -9 9 1 50380.71 50485.54 1645.04 o -7 9 1 1122.05 1024.59 360.69 o -5 9 1 63390.37 61257.27 1142.33 o -3 9 1 4672.45 4055.09 420.24 o -1 9 1 69584.66 67706.97 1206.83 o 1 9 1 52675.49 52669.97 1048.27 o 3 9 1 7380.37 7267.74 612.87 o 5 9 1 28686.70 27901.89 925.13 o 7 9 1 102.26 491.25 746.96 o 9 9 1 25450.88 25057.99 1893.85 o 11 9 1 3563.82 2375.55 706.73 o 13 9 1 48539.07 45739.90 1703.79 o 15 9 1 35978.50 35919.36 1572.46 o 17 9 1 8570.30 9598.47 1040.32 o -16 10 1 344.09 -230.51 852.77 o -14 10 1 856.53 -269.27 657.62 o -12 10 1 1122.61 1022.78 762.70 o -10 10 1 321.54 1029.69 639.50 o -8 10 1 1357.68 1196.37 625.53 o -6 10 1 3058.15 2859.04 540.33 o -4 10 1 151.32 -31.10 360.81 o -2 10 1 271.60 -21.31 352.51 o 0 10 1 776.88 649.54 385.90 o 2 10 1 106.61 129.68 564.12 o 4 10 1 613.79 610.98 464.21 o 6 10 1 4617.20 3678.44 1609.80 o 8 10 1 1732.78 1393.53 657.79 o 10 10 1 153.20 932.12 1031.63 o 12 10 1 1130.80 515.01 1439.12 o 14 10 1 14.72 -497.05 668.86 o -11 11 1 696.71 162.58 687.67 o -9 11 1 52737.43 53763.75 1911.40 o -7 11 1 3987.34 4074.54 810.10 o -5 11 1 43328.84 42530.93 1274.83 o -3 11 1 8069.33 7800.17 818.41 o -1 11 1 21177.59 20168.27 938.56 o 1 11 1 17858.28 18681.24 1059.98 o 3 11 1 13382.66 12127.58 815.46 o 5 11 1 34823.82 32129.93 1487.65 o 7 11 1 566.09 -848.51 605.59 o 9 11 1 29460.80 28229.88 1513.15 o 0 12 1 206.46 993.38 687.11 o -30 0 2 12742.76 14413.90 1902.03 o -28 0 2 27293.53 25727.85 2113.65 o -26 0 2 52005.56 51085.38 2655.29 o -24 0 2 1885.07 639.89 1001.40 o -22 0 2 105308.94 104674.89 3495.46 o -20 0 2 3914.32 3477.83 906.93 o -18 0 2 210723.58 205908.50 5071.25 o -16 0 2 1749.94 1941.08 667.60 o -14 0 2 225000.56 222637.58 4974.26 o -12 0 2 155728.98 147270.39 2421.98 o -10 0 2 140930.05 131863.78 2139.09 o -8 0 2 115886.48 111921.52 2578.45 o -6 0 2 31895.04 34167.35 1080.76 o -4 0 2 482116.09 451776.09 7766.85 o 0 0 2 671847.31 654769.00 12598.71 o 2 0 2 677.50 919.70 112.08 o 4 0 2 335448.09 328954.44 3232.83 o 6 0 2 57066.18 58363.13 795.78 o 8 0 2 319194.66 323775.75 3316.28 o 10 0 2 108840.58 108036.81 1426.29 o 12 0 2 36585.77 34243.06 679.53 o 14 0 2 196769.59 197047.56 7733.47 o 16 0 2 24.46 331.45 430.20 o 18 0 2 101946.82 102018.77 3303.37 o 20 0 2 5845.87 5057.40 1088.32 o 22 0 2 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