# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' h28d in C2/m (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 504.38 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.8410 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 16.2224 _cell_length_b 12.2807 _cell_length_c 10.6292 _cell_angle_alpha 90.000 _cell_angle_beta 91.599 _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 15157.67 13389.66 264.04 o 4 0 0 254400.16 239983.86 4208.85 o 6 0 0 22247.03 20794.16 459.90 o 8 0 0 98073.11 90369.84 1618.78 o 10 0 0 5990.63 5965.85 318.18 o 12 0 0 8330.92 8301.89 355.98 o 14 0 0 37718.75 38709.48 1144.69 o 16 0 0 19905.26 20357.57 1004.91 o 18 0 0 3248.52 3007.04 1085.34 o 1 1 0 31514.50 32964.51 1032.52 o 3 1 0 1892.71 2074.07 102.08 o 5 1 0 109422.99 105702.35 1239.24 o 7 1 0 1377.18 1635.68 135.77 o 9 1 0 62052.40 59106.35 725.93 o 11 1 0 911.77 788.84 166.37 o 13 1 0 14211.88 13829.91 403.30 o 15 1 0 836.16 288.38 289.28 o 17 1 0 9123.47 9484.17 531.07 o 19 1 0 918.73 2518.78 805.37 o 2 2 0 6106.11 6362.13 236.60 o 4 2 0 17235.41 16867.27 298.48 o 6 2 0 13404.70 12864.99 413.22 o 8 2 0 15270.15 13350.45 303.73 o 10 2 0 1672.22 2061.77 155.36 o 12 2 0 91.70 -326.88 199.93 o 14 2 0 7207.21 7226.48 345.97 o 16 2 0 4676.07 5349.10 509.12 o 18 2 0 81.84 25.39 494.05 o 1 3 0 7218.72 9076.34 645.19 o 3 3 0 10346.60 10266.07 498.11 o 5 3 0 26372.10 27864.04 494.85 o 7 3 0 1233.60 2109.06 403.26 o 9 3 0 2357.19 3229.52 184.66 o 11 3 0 53.15 -250.67 271.85 o 13 3 0 53.31 -536.39 268.19 o 15 3 0 430.73 460.98 317.41 o 17 3 0 1139.29 1172.75 529.82 o 2 4 0 1592.27 1565.68 218.57 o 4 4 0 247.69 599.59 112.05 o 6 4 0 14082.83 12942.59 429.21 o 8 4 0 35877.50 35058.61 699.63 o 10 4 0 4175.07 4516.40 290.66 o 12 4 0 197.05 133.84 224.64 o 14 4 0 2953.76 3030.57 362.16 o 16 4 0 1861.25 775.19 473.88 o 18 4 0 24.76 -141.25 609.09 o 1 5 0 26710.70 33465.09 1853.24 o 3 5 0 10228.53 10824.31 287.59 o 5 5 0 33269.08 33775.98 649.85 o 7 5 0 583.87 890.54 255.20 o 9 5 0 40135.15 36822.24 655.58 o 11 5 0 2122.37 3055.84 403.32 o 13 5 0 17323.21 15894.17 551.96 o 15 5 0 1873.59 1719.68 324.89 o 17 5 0 9326.16 9335.48 570.21 o 2 6 0 546.95 315.48 435.00 o 4 6 0 55952.55 59077.65 1073.38 o 6 6 0 30911.22 30459.04 572.23 o 8 6 0 62033.47 59300.17 1125.72 o 10 6 0 2974.38 3278.37 490.71 o 12 6 0 4023.75 5371.03 487.71 o 14 6 0 20442.78 19758.21 666.03 o 16 6 0 7479.63 8712.58 570.55 o 3 7 0 16131.17 17024.84 336.33 o 5 7 0 30351.77 30563.48 563.16 o 7 7 0 5618.42 5459.58 457.47 o 9 7 0 24479.93 24621.61 781.10 o 11 7 0 1475.09 1494.31 373.87 o 13 7 0 8350.94 8553.66 608.32 o 15 7 0 60.22 -182.91 398.83 o 2 8 0 5096.42 18779.68 2195.06 o 4 8 0 32.54 -72.42 142.37 o 6 8 0 3529.46 3864.51 383.67 o 8 8 0 12159.55 11552.96 600.48 o 10 8 0 545.43 539.30 340.32 o 12 8 0 1505.32 1178.43 432.73 o 14 8 0 4173.50 4524.55 575.41 o 16 8 0 7043.90 7349.27 642.10 o 3 9 0 491.84 514.44 241.10 o 5 9 0 44.74 -275.01 468.72 o 7 9 0 36.45 -254.84 271.13 o 9 9 0 606.25 657.16 389.04 o 11 9 0 98.27 -169.77 390.02 o 13 9 0 53.00 -643.19 528.95 o 15 9 0 508.41 109.77 419.72 o 2 10 0 3612.58 17898.90 2712.46 o 4 10 0 212.50 -297.00 148.50 o 6 10 0 1651.90 2128.01 309.63 o 8 10 0 4840.50 5695.03 451.13 o 10 10 0 366.17 811.80 385.33 o 12 10 0 179.31 114.19 434.68 o 14 10 0 3605.96 3573.56 480.85 o 1 11 0 6254.15 12800.48 2658.95 o 3 11 0 1806.01 3535.31 2464.93 o 5 11 0 11438.23 11424.06 1406.56 o 7 11 0 14.85 -443.70 443.32 o 9 11 0 11803.08 10566.86 632.83 o 11 11 0 78.06 -44.97 416.90 o 2 12 0 67.18 2754.28 2608.04 o 4 12 0 8315.00 8583.35 2862.07 o 6 12 0 9885.13 8888.02 709.31 o 8 12 0 17440.90 16032.13 663.57 o 10 12 0 1129.53 1221.50 440.40 o 1 13 0 7075.36 18809.55 3301.81 o 3 13 0 6289.82 12049.83 3075.06 o 5 13 0 4928.69 1659.74 2604.67 o 7 13 0 996.03 589.81 485.21 o 0 14 0 8086.94 18939.16 3524.40 o 2 14 0 324.99 3017.65 2951.68 o -18 0 1 7807.04 6610.58 2046.23 o -16 0 1 11863.44 10467.02 761.01 o -14 0 1 5027.09 4923.95 479.32 o -12 0 1 96.04 -316.30 273.37 o -10 0 1 63910.45 61942.89 1092.28 o -8 0 1 1463.97 1263.73 151.12 o -6 0 1 16140.54 14267.50 359.96 o -4 0 1 31293.74 28622.69 550.78 o -2 0 1 83650.31 79583.80 1362.81 o 2 0 1 347.05 351.54 59.57 o 4 0 1 43556.44 41760.84 797.52 o 6 0 1 27309.91 25414.95 486.48 o 8 0 1 4851.54 5055.50 261.77 o 10 0 1 941.64 679.52 317.10 o 12 0 1 29573.66 28500.02 765.11 o 14 0 1 9190.34 8478.35 692.11 o 16 0 1 1830.35 1820.50 583.55 o 18 0 1 1836.74 2272.81 1036.93 o -19 1 1 2333.59 3419.70 852.18 o -17 1 1 1305.46 1040.47 401.82 o -15 1 1 4147.75 4122.92 386.97 o -13 1 1 15.20 -81.11 245.93 o -11 1 1 12779.35 12238.00 271.47 o -9 1 1 275.02 -166.60 107.88 o -7 1 1 20250.38 18385.40 304.57 o -5 1 1 2986.75 2963.43 104.68 o -3 1 1 782.71 910.01 68.77 o -1 1 1 11947.33 12034.90 490.33 o 1 1 1 1653.55 2085.00 148.87 o 3 1 1 10120.30 9796.78 172.37 o 5 1 1 9313.62 9489.75 265.02 o 7 1 1 26815.35 24507.66 397.19 o 9 1 1 4892.90 5047.49 238.02 o 11 1 1 6934.21 6989.13 247.30 o 13 1 1 1053.40 868.53 256.26 o 15 1 1 9646.62 10613.72 461.25 o 17 1 1 82.86 620.38 386.91 o 19 1 1 3179.26 4725.05 840.16 o -18 2 1 169.24 286.87 513.18 o -16 2 1 13771.18 14282.84 541.88 o -14 2 1 9590.22 9528.38 369.86 o -12 2 1 3340.73 3714.90 260.80 o -10 2 1 929.40 951.17 129.58 o -8 2 1 42384.29 38951.74 527.08 o -6 2 1 1875.77 1854.26 149.60 o -4 2 1 4713.45 4111.72 109.63 o -2 2 1 130155.09 141224.48 5170.76 o 0 2 1 89119.55 106586.16 16409.97 o 2 2 1 45808.28 49229.52 1758.41 o 4 2 1 1551.70 1877.68 123.88 o 6 2 1 76845.71 74053.52 869.94 o 8 2 1 25754.15 23365.17 388.82 o 10 2 1 9011.81 8571.87 395.65 o 12 2 1 406.66 72.21 208.66 o 14 2 1 35599.41 34977.50 746.74 o 16 2 1 1050.32 1799.95 404.41 o 18 2 1 6704.61 8717.36 759.14 o -17 3 1 8941.94 10285.17 686.23 o -15 3 1 495.74 216.80 247.97 o -13 3 1 25940.49 25333.64 556.71 o -11 3 1 6981.85 7649.70 347.63 o -9 3 1 55788.78 54535.20 739.22 o -7 3 1 53373.02 50948.69 798.39 o -5 3 1 77936.61 77150.84 1375.54 o -3 3 1 115560.90 124427.02 3090.22 o -1 3 1 55685.29 69021.15 3912.95 o 1 3 1 107316.28 129051.51 14947.02 o 3 3 1 27750.81 28300.49 452.60 o 5 3 1 42541.13 40649.65 642.31 o 7 3 1 181.64 -208.15 192.42 o 9 3 1 44208.78 40974.70 598.94 o 11 3 1 123.72 3.22 210.88 o 13 3 1 17982.51 16924.60 476.49 o 15 3 1 2431.90 2947.63 317.02 o 17 3 1 12586.89 13120.93 725.28 o -18 4 1 200.63 1155.89 662.49 o -16 4 1 11806.38 11451.19 652.43 o -14 4 1 3738.28 5006.62 354.17 o -12 4 1 5383.08 5762.59 292.92 o -10 4 1 4606.01 5103.50 236.06 o -8 4 1 79519.69 76681.76 1214.30 o -6 4 1 8148.36 6905.15 218.53 o -4 4 1 32141.55 33816.68 709.43 o -2 4 1 19260.46 21004.69 855.24 o 2 4 1 6052.12 6672.10 342.44 o 4 4 1 956.38 963.25 88.32 o 6 4 1 54874.77 54059.16 945.25 o 8 4 1 37368.27 36072.61 603.67 o 10 4 1 2459.10 2897.00 220.71 o 12 4 1 437.89 575.82 274.18 o 14 4 1 13583.31 12712.89 534.24 o 16 4 1 1148.40 1294.07 469.73 o 18 4 1 1084.65 2149.62 684.37 o -17 5 1 2492.12 2950.23 551.48 o -15 5 1 5990.00 6201.32 395.77 o -13 5 1 2767.11 3349.01 312.95 o -11 5 1 3387.08 3910.57 255.70 o -9 5 1 149.30 -11.45 147.57 o -7 5 1 2426.79 2140.32 294.46 o -5 5 1 13239.20 14635.62 361.05 o -3 5 1 5931.52 5707.64 238.22 o -1 5 1 17443.77 21067.20 711.08 o 1 5 1 20353.45 28482.83 736.48 o 3 5 1 307.03 384.13 452.91 o 5 5 1 1577.62 1665.60 144.05 o 7 5 1 9424.89 9532.78 720.67 o 9 5 1 421.12 551.92 281.80 o 11 5 1 8363.95 8727.93 418.75 o 13 5 1 669.53 271.67 288.34 o 15 5 1 9646.04 9454.46 533.10 o 17 5 1 380.75 71.01 495.85 o -16 6 1 5117.17 5046.11 724.36 o -14 6 1 3234.77 3343.62 324.89 o -12 6 1 532.58 545.40 301.16 o -10 6 1 50046.77 47428.11 1543.54 o -8 6 1 3964.93 4791.72 308.33 o -6 6 1 9742.25 9709.06 313.24 o -4 6 1 9081.25 9380.37 349.64 o -2 6 1 41081.15 47231.89 996.17 o 2 6 1 3772.59 4060.01 1188.70 o 4 6 1 37065.22 36795.33 663.90 o 6 6 1 44393.93 44221.35 788.83 o 8 6 1 917.51 1351.79 198.90 o 10 6 1 3497.19 4630.59 576.04 o 12 6 1 12414.07 12559.57 918.32 o 14 6 1 8130.32 7598.75 610.82 o 16 6 1 1207.94 1352.92 514.11 o -15 7 1 4822.55 4846.62 549.67 o -13 7 1 149.72 -78.22 335.04 o -11 7 1 13007.10 11755.70 504.77 o -9 7 1 29.68 -468.18 280.69 o -7 7 1 17245.65 17177.14 627.00 o -5 7 1 478.73 472.83 97.87 o -3 7 1 6741.79 7136.82 502.91 o 3 7 1 3759.18 3723.92 312.73 o 5 7 1 3264.56 3437.93 174.59 o 7 7 1 11409.89 11132.68 606.78 o 9 7 1 2864.61 3562.94 486.36 o 11 7 1 4336.39 5405.43 473.06 o 13 7 1 530.25 1115.12 430.01 o 15 7 1 6500.72 7387.10 651.71 o -16 8 1 8467.76 9595.88 735.53 o -14 8 1 5922.25 6346.89 514.06 o -12 8 1 1604.23 1468.32 369.95 o -10 8 1 31.06 -344.87 376.08 o -8 8 1 14913.26 14112.57 569.81 o -6 8 1 819.09 2020.41 1285.13 o -4 8 1 1239.30 1521.21 151.88 o -2 8 1 35184.71 48550.76 3279.47 o 2 8 1 5304.09 6313.19 932.10 o 4 8 1 1171.63 1433.71 187.36 o 6 8 1 24604.56 23850.14 612.48 o 8 8 1 7040.89 7026.52 751.34 o 10 8 1 4211.85 4795.53 454.55 o 12 8 1 1234.41 1867.64 508.10 o 14 8 1 21049.63 20527.80 865.84 o 16 8 1 175.47 -40.63 676.85 o -15 9 1 210.24 171.65 489.91 o -13 9 1 5612.28 5998.91 625.09 o -11 9 1 1717.74 1648.82 350.01 o -9 9 1 13087.67 12488.67 494.09 o -7 9 1 13192.29 13150.04 549.18 o -5 9 1 20627.67 20274.44 435.47 o -3 9 1 13844.49 14918.11 1231.63 o -1 9 1 7232.80 13151.65 2157.92 o 3 9 1 574.74 353.63 237.09 o 5 9 1 18498.81 17461.83 493.41 o 7 9 1 1801.76 2686.91 1338.21 o 9 9 1 22616.36 21430.68 755.92 o 11 9 1 252.49 33.01 365.76 o 13 9 1 6640.97 7046.99 777.73 o 15 9 1 2126.54 2647.83 566.57 o -14 10 1 1033.17 1829.11 525.76 o -12 10 1 3619.97 3995.20 432.60 o -10 10 1 939.99 728.76 318.25 o -8 10 1 22429.96 20881.79 676.68 o -6 10 1 879.18 952.91 277.54 o -4 10 1 6270.60 5472.37 341.18 o -2 10 1 13899.97 21416.30 2772.98 o 2 10 1 1342.70 5110.89 2587.26 o 4 10 1 2702.60 2891.92 186.90 o 6 10 1 13827.67 13489.21 543.15 o 8 10 1 10014.75 9488.37 749.29 o 10 10 1 1231.33 748.97 501.58 o 12 10 1 6.05 384.77 420.03 o -11 11 1 5993.59 5723.05 720.55 o -9 11 1 625.90 188.91 304.16 o -7 11 1 8407.74 7459.41 653.99 o -5 11 1 7.79 -491.87 260.07 o -3 11 1 6567.68 10417.37 2462.59 o -1 11 1 355.11 1000.00 2131.68 o 1 11 1 6729.53 12323.86 2883.89 o 3 11 1 70.85 -575.84 2583.37 o 5 11 1 2271.44 1604.28 796.64 o 7 11 1 2204.44 2216.64 351.05 o 9 11 1 1390.97 1344.97 387.83 o 11 11 1 925.91 1069.72 998.21 o -10 12 1 11499.60 10847.67 628.00 o -8 12 1 3040.86 2577.11 458.43 o -6 12 1 2570.02 2134.21 323.73 o -4 12 1 1222.28 388.31 2296.88 o -2 12 1 15780.63 19079.68 2824.15 o 0 12 1 157.05 4318.43 2433.76 o 2 12 1 3095.73 10372.18 3047.52 o 4 12 1 5934.31 6180.77 941.30 o 6 12 1 14637.22 13504.55 567.90 o 8 12 1 14.07 -138.40 435.46 o 10 12 1 1255.77 1390.93 440.80 o -7 13 1 2857.92 2154.64 384.31 o -5 13 1 1408.96 903.63 394.54 o 1 13 1 3279.39 17787.22 3546.48 o 3 13 1 882.67 149.35 3015.83 o 5 13 1 601.75 413.49 444.91 o 7 13 1 4251.95 3222.84 1560.00 o 0 14 1 4631.98 13371.13 3637.65 o 2 14 1 785.86 3924.40 3281.81 o 4 14 1 24.15 -624.41 3039.73 o -18 0 2 1405.91 1677.90 1161.72 o -16 0 2 13099.55 13481.85 1219.26 o -14 0 2 1838.48 1929.71 548.06 o -12 0 2 4700.89 5530.91 378.64 o -10 0 2 920.75 1093.32 192.89 o -8 0 2 38411.77 37036.59 1079.00 o -6 0 2 13109.87 13476.32 341.64 o -2 0 2 36988.26 35274.63 724.40 o 0 0 2 26172.03 27313.20 494.68 o 2 0 2 63.50 161.05 76.14 o 4 0 2 7350.70 6994.31 204.97 o 6 0 2 13888.70 12859.10 327.76 o 8 0 2 37192.37 34974.55 723.04 o 10 0 2 117.97 -329.35 164.67 o 12 0 2 877.28 536.15 250.86 o 14 0 2 11913.23 12282.21 757.53 o 16 0 2 86.65 228.50 480.38 o 18 0 2 340.58 793.96 958.83 o -19 1 2 1239.60 2153.48 945.43 o -17 1 2 592.28 496.97 401.33 o -15 1 2 2035.21 2802.17 561.22 o -13 1 2 285.76 790.06 460.81 o -11 1 2 6995.56 6967.93 317.19 o -9 1 2 1245.19 1353.18 154.45 o -7 1 2 32531.35 32381.89 493.30 o -5 1 2 407.60 356.14 73.27 o -3 1 2 14100.52 13847.10 283.00 o -1 1 2 1318.72 1410.09 117.72 o 1 1 2 17654.08 19511.08 588.69 o 3 1 2 533.99 860.49 81.06 o 5 1 2 1201.43 1543.70 92.67 o 7 1 2 17474.54 15877.12 268.08 o 9 1 2 8872.45 8618.17 235.10 o 11 1 2 1419.73 1180.46 166.59 o 13 1 2 58.08 -367.88 215.71 o 15 1 2 6309.07 6821.30 456.96 o 17 1 2 605.59 764.63 389.04 o -18 2 2 7202.72 8761.47 735.47 o -16 2 2 5816.11 6964.72 497.97 o -14 2 2 3343.89 3289.20 320.98 o -12 2 2 2269.16 3233.51 447.29 o -10 2 2 43328.74 40047.22 626.98 o -8 2 2 1702.74 1477.39 129.44 o -6 2 2 10928.17 10365.79 221.52 o -4 2 2 21061.12 20151.60 595.43 o -2 2 2 115562.07 120628.53 4631.07 o 0 2 2 5150.73 6082.64 583.72 o 2 2 2 9163.12 10201.56 520.53 o 4 2 2 97583.09 101005.27 1251.66 o 6 2 2 37462.92 36283.20 464.24 o 8 2 2 17676.73 17700.79 306.83 o 10 2 2 275.14 -114.06 129.26 o 12 2 2 40539.57 37598.79 732.47 o 14 2 2 4013.58 4285.83 330.10 o 16 2 2 3300.19 3393.72 375.99 o 18 2 2 1053.72 964.74 517.58 o -17 3 2 3462.62 3441.76 841.15 o -15 3 2 20793.83 21080.02 769.60 o -13 3 2 7280.27 7975.21 590.90 o -11 3 2 20888.35 20049.01 497.15 o -9 3 2 28986.57 27006.49 426.22 o -7 3 2 17726.39 16137.26 336.41 o -5 3 2 58428.90 55399.12 1228.18 o -3 3 2 2264.91 2368.50 317.43 o -1 3 2 142063.53 166703.94 16745.21 o 1 3 2 16932.01 19062.66 1988.18 o 3 3 2 92879.18 98879.21 3382.54 o 5 3 2 2490.31 2772.11 128.13 o 7 3 2 83203.84 77914.43 1107.85 o 9 3 2 10185.87 9885.58 298.89 o 11 3 2 13939.63 12968.97 381.25 o 13 3 2 28787.54 28357.27 668.52 o 15 3 2 8637.16 9281.59 394.72 o 17 3 2 8573.53 9111.82 637.26 o -18 4 2 7448.59 10285.23 1364.41 o -16 4 2 5909.91 6956.53 609.40 o -14 4 2 4745.38 5318.14 417.41 o -12 4 2 2877.30 2743.46 288.41 o -10 4 2 51599.20 50395.40 1080.07 o -8 4 2 1950.06 1974.71 166.00 o -6 4 2 13568.70 12991.08 428.35 o -4 4 2 14921.33 14958.98 443.10 o -2 4 2 75634.80 89024.52 4824.30 o 0 4 2 2093.83 2658.45 240.26 o 2 4 2 5956.09 6411.67 254.14 o 4 4 2 84021.45 87314.95 2178.64 o 6 4 2 45926.32 44569.18 734.84 o 8 4 2 13111.10 13025.19 327.01 o 10 4 2 910.49 906.34 189.94 o 12 4 2 39932.03 38262.72 1123.01 o 14 4 2 2943.56 2669.51 360.66 o 16 4 2 9547.55 8881.25 969.52 o 18 4 2 1008.91 1211.52 669.44 o -17 5 2 48.84 -113.16 462.69 o -15 5 2 3466.79 3326.30 397.59 o -13 5 2 12.00 -120.13 270.01 o -11 5 2 3877.98 4166.92 278.33 o -9 5 2 2678.85 2934.52 223.88 o -7 5 2 8280.33 9196.67 311.21 o -5 5 2 5051.78 5807.39 312.14 o -3 5 2 3157.70 4301.98 436.45 o -1 5 2 12609.96 13676.26 653.04 o 1 5 2 21809.62 23786.83 3002.06 o 3 5 2 998.85 982.81 357.03 o 5 5 2 3531.45 4761.17 432.75 o 7 5 2 15504.88 14560.25 582.87 o 9 5 2 4917.76 4643.40 256.77 o 11 5 2 7738.21 7753.73 336.92 o 13 5 2 337.36 478.26 292.07 o 15 5 2 13622.28 13854.33 671.61 o 17 5 2 1747.71 2137.70 530.35 o -16 6 2 4391.65 5345.91 596.45 o -14 6 2 1615.00 2433.54 331.37 o -12 6 2 97.85 -161.34 352.93 o -10 6 2 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