# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' I in space group P 21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 643.92 _exptl_crystal_F_000 2632.00 _reflns_d_resolution_high 0.8400 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 7.7216 _cell_length_b 25.5410 _cell_length_c 19.6260 _cell_angle_alpha 90.000 _cell_angle_beta 97.960 _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 20197.04 20663.81 488.50 o 4 0 0 1158.01 1275.32 158.45 o 5 0 0 11565.83 12460.08 944.45 o 6 0 0 12164.14 12078.49 639.83 o 7 0 0 2399.41 1810.02 362.69 o 8 0 0 23198.98 23910.49 1073.68 o 9 0 0 4949.01 4903.06 734.25 o 2 1 0 51583.30 52505.72 946.64 o 3 1 0 451.23 892.53 186.27 o 4 1 0 10925.99 10816.18 521.84 o 5 1 0 21286.71 21401.56 656.92 o 6 1 0 13344.31 12502.46 519.08 o 7 1 0 5444.35 5765.98 527.73 o 8 1 0 2049.83 2721.37 684.51 o 9 1 0 2076.28 2205.84 576.90 o 1 2 0 515.23 2972.52 305.50 o 2 2 0 66152.66 71423.38 1157.17 o 3 2 0 5354.80 6016.92 502.65 o 4 2 0 30548.59 32769.00 560.98 o 5 2 0 15787.17 16012.17 549.72 o 6 2 0 8990.77 8881.91 397.95 o 7 2 0 32.81 1001.17 402.16 o 8 2 0 6815.03 6875.62 706.00 o 9 2 0 790.51 2917.13 754.63 o 1 3 0 2332.52 3244.87 178.19 o 2 3 0 113316.08 110456.29 2371.85 o 3 3 0 28876.29 28756.18 670.82 o 4 3 0 133939.64 128708.33 1794.65 o 5 3 0 444.81 1239.21 319.36 o 6 3 0 25155.96 25598.40 652.95 o 7 3 0 22991.01 21741.05 685.58 o 8 3 0 262.27 1340.98 422.06 o 9 3 0 34232.35 32400.90 1147.00 o 1 4 0 1517.30 1438.06 285.98 o 2 4 0 8499.46 8932.65 242.88 o 3 4 0 3688.25 3477.68 201.95 o 4 4 0 1602.14 2868.54 228.95 o 5 4 0 18370.60 18325.34 828.86 o 6 4 0 2953.76 3461.96 454.74 o 7 4 0 193.16 1325.10 294.12 o 8 4 0 25798.05 24845.28 813.63 o 9 4 0 663.56 1706.24 481.03 o 1 5 0 16598.27 19015.24 413.35 o 2 5 0 13908.49 13508.06 365.44 o 3 5 0 4571.15 4602.52 208.41 o 4 5 0 35293.34 34598.52 708.11 o 5 5 0 20311.01 20787.51 473.23 o 6 5 0 4662.27 4842.07 471.84 o 7 5 0 21341.06 19571.38 596.01 o 8 5 0 391.64 1905.45 500.57 o 1 6 0 84.43 1914.10 568.17 o 3 6 0 17542.56 16806.62 391.61 o 4 6 0 12930.85 12474.30 431.22 o 5 6 0 16497.46 16782.59 488.34 o 6 6 0 34000.98 33772.17 776.79 o 7 6 0 8382.12 8220.43 465.34 o 8 6 0 23934.54 23449.66 889.98 o 1 7 0 59083.95 61745.87 1171.73 o 2 7 0 40314.00 39727.46 626.75 o 3 7 0 135.54 426.96 133.24 o 4 7 0 14033.73 14313.48 384.33 o 5 7 0 40.41 1864.90 351.71 o 6 7 0 3468.98 3235.95 302.59 o 7 7 0 3654.00 3617.42 485.28 o 8 7 0 35.12 1578.19 425.95 o 1 8 0 10.11 1433.23 483.30 o 2 8 0 68040.95 72446.67 856.99 o 3 8 0 658.86 1736.93 390.23 o 4 8 0 34223.76 34281.41 714.42 o 5 8 0 14957.37 15241.46 449.58 o 6 8 0 545.02 1335.89 339.00 o 7 8 0 591.93 1723.29 514.60 o 8 8 0 6167.85 6190.96 561.84 o 1 9 0 53260.18 54733.30 1119.33 o 2 9 0 131747.14 125601.70 1804.07 o 3 9 0 35902.52 36765.67 594.67 o 4 9 0 143356.72 139228.81 1706.63 o 5 9 0 518.84 972.58 207.51 o 6 9 0 1572.42 1494.00 231.54 o 7 9 0 20081.53 21035.96 798.17 o 8 9 0 677.75 1584.30 466.01 o 0 10 0 39014.38 40063.73 1134.32 o 1 10 0 4262.49 3629.57 184.45 o 2 10 0 53866.08 60456.70 920.38 o 3 10 0 573.29 847.56 241.73 o 4 10 0 2652.70 3032.54 251.90 o 5 10 0 569.41 2064.19 333.12 o 6 10 0 136.36 1399.87 366.11 o 7 10 0 153.93 1063.26 424.38 o 8 10 0 7924.80 8904.05 618.02 o 1 11 0 2240.04 1930.29 136.15 o 2 11 0 99831.66 98094.43 1880.35 o 3 11 0 2083.92 2934.40 312.18 o 4 11 0 13320.31 14018.24 486.12 o 5 11 0 768.77 1221.33 285.54 o 6 11 0 6896.15 6162.64 351.59 o 7 11 0 10398.73 11476.74 823.98 o 8 11 0 4364.39 4304.82 639.31 o 0 12 0 132014.80 140603.94 2625.98 o 1 12 0 93.63 553.82 159.51 o 2 12 0 47616.67 49038.68 888.82 o 3 12 0 16258.16 15213.59 359.00 o 4 12 0 2360.43 2771.82 248.64 o 5 12 0 11909.35 11428.00 397.85 o 6 12 0 19223.54 21492.07 813.60 o 7 12 0 4077.43 3532.28 456.57 o 8 12 0 8411.79 9077.97 1367.09 o 1 13 0 204.98 962.39 161.43 o 2 13 0 2010.52 2584.02 253.07 o 3 13 0 2918.04 2851.95 260.95 o 4 13 0 4335.59 4653.60 283.62 o 5 13 0 2414.74 3601.74 502.55 o 6 13 0 22494.72 21196.93 648.99 o 7 13 0 10204.34 10242.58 1307.85 o 8 13 0 27.37 85.60 827.76 o 0 14 0 73087.38 79017.12 2043.63 o 1 14 0 334.71 620.44 172.68 o 2 14 0 59320.00 61091.59 833.44 o 3 14 0 900.81 2691.02 592.70 o 4 14 0 658.03 1768.92 353.12 o 5 14 0 17160.44 15829.19 886.98 o 6 14 0 310.03 2997.68 830.70 o 7 14 0 47.62 1989.77 597.86 o 8 14 0 3335.03 2820.38 453.89 o 1 15 0 7838.24 8743.06 586.80 o 2 15 0 32358.41 30886.02 589.07 o 3 15 0 18160.13 18859.07 475.92 o 4 15 0 42751.63 41370.61 1420.50 o 5 15 0 17463.37 16398.76 601.36 o 6 15 0 18047.15 15600.32 1318.47 o 7 15 0 14832.64 15280.28 897.52 o 0 16 0 14542.30 17262.04 892.31 o 1 16 0 4352.16 3879.21 250.01 o 2 16 0 27559.63 27959.04 1052.72 o 3 16 0 1087.27 1905.12 597.98 o 4 16 0 6661.78 7498.45 423.69 o 5 16 0 265.99 810.52 382.62 o 6 16 0 3461.01 3353.35 494.42 o 7 16 0 658.62 723.46 503.90 o 1 17 0 1025.26 1656.64 336.52 o 2 17 0 12856.32 12799.33 439.50 o 3 17 0 3391.49 3364.52 302.19 o 4 17 0 54020.87 48760.06 1212.71 o 5 17 0 7.89 1143.91 397.95 o 6 17 0 3929.21 3842.42 848.40 o 7 17 0 10664.76 10914.67 744.52 o 0 18 0 111880.30 113704.24 3611.84 o 1 18 0 2163.27 1732.37 238.74 o 2 18 0 6076.30 8031.65 445.25 o 3 18 0 10697.93 10392.85 803.31 o 4 18 0 7198.31 5781.11 536.79 o 5 18 0 6572.84 5951.06 634.85 o 6 18 0 2923.45 2920.85 396.97 o 7 18 0 3055.92 3070.82 709.39 o 1 19 0 17789.65 15991.48 913.25 o 2 19 0 6785.13 7118.08 413.64 o 3 19 0 9249.74 8715.62 557.70 o 4 19 0 2746.60 3076.59 521.95 o 5 19 0 1524.74 2333.24 637.74 o 6 19 0 2828.35 2311.69 497.74 o 7 19 0 7308.03 7887.57 728.63 o 0 20 0 1920.99 3910.63 713.87 o 1 20 0 1775.45 1917.85 356.52 o 2 20 0 55223.18 51467.58 1321.37 o 3 20 0 394.66 1523.94 388.60 o 4 20 0 310.51 2040.82 654.10 o 5 20 0 6340.51 6705.08 533.69 o 6 20 0 4851.55 4190.33 1102.38 o 1 21 0 314.17 1808.23 435.43 o 2 21 0 18447.32 17657.19 1182.95 o 3 21 0 2918.09 2610.19 412.46 o 4 21 0 55194.14 49303.84 2744.12 o 5 21 0 8148.73 7833.82 670.65 o 6 21 0 1476.95 1751.33 607.14 o 0 22 0 6283.38 6637.88 718.10 o 1 22 0 5786.09 4696.53 501.04 o 2 22 0 14372.26 15143.92 682.44 o 3 22 0 90.37 217.03 974.42 o 4 22 0 254.87 2058.09 444.65 o 5 22 0 362.45 1637.51 497.17 o 6 22 0 5198.48 5051.35 655.64 o 1 23 0 11679.07 11918.68 648.43 o 2 23 0 25794.65 23490.91 870.23 o 3 23 0 1281.62 1310.52 433.61 o 4 23 0 10764.24 10662.09 817.64 o 5 23 0 2445.05 2782.17 1895.04 o 0 24 0 16821.91 19236.71 1100.99 o 1 24 0 878.12 2035.31 523.98 o 2 24 0 2528.61 3960.38 883.25 o 3 24 0 2143.96 2319.75 813.32 o 4 24 0 8653.29 7950.01 748.14 o 5 24 0 6927.41 6999.19 976.42 o 1 25 0 681.62 795.29 433.23 o 2 25 0 108.84 3805.32 1542.65 o 3 25 0 4690.94 4061.69 606.95 o 4 25 0 1209.91 2302.73 1378.14 o 5 25 0 92.60 1939.85 913.10 o 0 26 0 26049.71 27505.34 2124.49 o 1 26 0 2821.45 4027.31 655.87 o 2 26 0 1340.41 880.80 440.12 o 3 26 0 321.52 1907.10 674.73 o 4 26 0 89.12 2786.70 1485.46 o 1 27 0 6865.03 7737.18 948.62 o 2 27 0 22325.36 24226.37 1149.14 o 3 27 0 3130.59 3657.64 711.18 o 4 27 0 16551.94 15332.08 3497.11 o 0 28 0 20717.92 19670.08 1927.82 o 1 28 0 2875.89 1993.39 416.81 o 2 28 0 4114.84 5406.00 720.27 o 3 28 0 22.30 1123.10 708.00 o 1 29 0 9425.72 9690.19 1181.59 o 2 29 0 16057.34 17785.65 2057.78 o 0 30 0 60021.39 55685.73 2114.25 o 1 30 0 616.88 1118.75 420.47 o -9 1 1 6413.55 7046.14 808.45 o -8 1 1 131.02 1487.22 334.60 o -7 1 1 308.35 1209.41 287.74 o -6 1 1 57383.22 53423.93 1234.46 o -5 1 1 16807.80 17460.12 519.62 o -4 1 1 102337.38 96678.85 1373.06 o -3 1 1 71.39 879.98 306.90 o -2 1 1 57699.08 57961.36 763.96 o 1 1 1 17835.94 20608.07 467.88 o 2 1 1 56013.78 59273.54 999.16 o 4 1 1 55531.43 54617.50 746.26 o 5 1 1 4191.96 4837.80 332.10 o 6 1 1 24128.16 22661.10 626.09 o 7 1 1 51037.53 46376.54 903.75 o 8 1 1 683.20 1595.57 447.10 o 9 1 1 14392.82 14242.20 805.50 o -9 2 1 204.85 2265.72 607.34 o -8 2 1 13107.46 14378.26 941.25 o -7 2 1 546.05 1141.31 385.14 o -6 2 1 27481.67 25789.86 813.28 o -5 2 1 12578.91 14193.72 509.39 o -4 2 1 25.68 1819.52 266.24 o -3 2 1 1783.22 1674.06 141.30 o -2 2 1 261255.67 270462.75 3153.82 o -1 2 1 925.78 3004.02 263.75 o 1 2 1 6953.89 5842.48 803.13 o 2 2 1 14339.08 14903.50 324.08 o 3 2 1 55976.13 53535.74 822.49 o 4 2 1 544.41 1047.82 184.18 o 5 2 1 29828.57 28752.90 795.56 o 6 2 1 24033.17 24279.70 607.62 o 7 2 1 3390.12 2782.27 452.32 o 8 2 1 1178.29 2208.36 496.75 o 9 2 1 469.23 1549.58 675.98 o -9 3 1 280.54 1349.57 652.56 o -8 3 1 2.26 1562.25 447.72 o -7 3 1 263.60 888.63 294.12 o -6 3 1 2631.41 2355.96 276.12 o -5 3 1 12400.49 11035.43 424.91 o -4 3 1 8980.08 8697.50 286.74 o -3 3 1 1333.88 1513.50 151.12 o -2 3 1 10184.61 14169.55 824.46 o -1 3 1 5305.24 5581.03 296.61 o 1 3 1 4682.96 5885.31 204.64 o 2 3 1 20136.52 21387.70 499.32 o 3 3 1 17211.46 16314.55 347.24 o 4 3 1 670.65 1567.01 218.52 o 5 3 1 64.54 1378.37 300.16 o 6 3 1 457.54 1940.05 697.54 o 7 3 1 41.62 2963.42 831.30 o 8 3 1 1148.57 2197.46 539.95 o -9 4 1 1566.56 2530.25 847.99 o -8 4 1 2928.70 3860.43 435.20 o -7 4 1 4747.14 4659.10 461.52 o -6 4 1 7733.90 8006.27 389.99 o -5 4 1 3644.38 4313.03 329.14 o -4 4 1 331.37 797.60 157.08 o -3 4 1 570.24 659.25 165.23 o -2 4 1 330815.50 348603.16 5612.18 o -1 4 1 1022.29 828.65 175.06 o 0 4 1 385457.44 344385.09 10673.69 o 1 4 1 6591.42 6145.18 318.49 o 2 4 1 111033.63 115667.65 2002.83 o 3 4 1 50377.64 48740.55 785.46 o 4 4 1 63.39 998.20 207.75 o 5 4 1 38818.46 37196.56 731.55 o 6 4 1 20128.21 18592.15 583.15 o 7 4 1 506.15 1586.03 354.32 o 8 4 1 2170.99 2023.21 562.07 o -9 5 1 1387.44 2223.53 796.54 o -8 5 1 27.23 1587.25 560.20 o -7 5 1 6020.98 5663.94 538.42 o -6 5 1 1585.93 2142.04 266.15 o -5 5 1 7745.90 7888.10 338.41 o -4 5 1 119260.30 115305.54 1827.06 o -3 5 1 1404.81 1677.88 146.68 o -2 5 1 137387.64 128728.77 2672.51 o -1 5 1 13515.04 15148.72 332.07 o 0 5 1 63.29 757.52 279.08 o 1 5 1 27086.55 28339.30 385.07 o 2 5 1 116422.85 116825.92 1587.96 o 3 5 1 2324.25 2590.85 181.43 o 4 5 1 43463.17 40629.75 755.14 o 5 5 1 24340.48 23192.90 551.19 o 6 5 1 4363.26 4236.10 556.22 o 7 5 1 10701.75 10848.39 816.65 o 8 5 1 161.99 2219.52 601.62 o -8 6 1 96.17 2100.38 523.63 o -7 6 1 145.66 841.00 341.19 o -6 6 1 38060.21 38178.78 1054.65 o -5 6 1 834.69 1560.98 234.89 o -4 6 1 216.03 2384.82 349.63 o -3 6 1 27.74 427.51 148.04 o -1 6 1 3169.57 3727.00 199.46 o 0 6 1 7887.78 10299.27 287.46 o 1 6 1 16.18 1404.96 195.75 o 2 6 1 3102.53 5016.16 284.48 o 3 6 1 458.38 498.40 141.78 o 4 6 1 59901.86 61427.81 918.36 o 5 6 1 159.01 1477.79 266.13 o 6 6 1 276.21 1051.69 327.19 o 7 6 1 53.81 1141.71 382.86 o 8 6 1 2954.32 3200.46 561.79 o -8 7 1 288.79 1798.89 598.20 o -7 7 1 300.27 1408.93 405.18 o -6 7 1 20640.67 19608.94 601.51 o -5 7 1 14245.81 14172.37 423.88 o -4 7 1 157036.42 153578.08 1827.11 o -3 7 1 347.81 858.36 126.86 o -2 7 1 127610.13 124225.27 1627.45 o -1 7 1 91.45 942.59 172.16 o 0 7 1 1089.68 2397.53 217.14 o 1 7 1 89545.08 93399.30 1151.45 o 2 7 1 85885.23 83176.80 1231.00 o 3 7 1 1661.94 1664.34 132.65 o 4 7 1 115377.16 114323.74 1728.70 o 5 7 1 10129.92 10070.04 372.25 o 6 7 1 289.19 1138.27 348.26 o 7 7 1 29248.13 29700.64 916.06 o 8 7 1 37.93 792.15 340.73 o -8 8 1 6536.28 7053.89 482.64 o -7 8 1 1018.70 1775.61 347.77 o -6 8 1 27125.54 27040.14 664.26 o -5 8 1 10020.40 10489.25 378.37 o -4 8 1 4146.37 4831.23 267.47 o -3 8 1 1104.98 1367.39 195.35 o -2 8 1 78648.70 82413.01 1051.43 o -1 8 1 73.19 575.72 201.92 o 0 8 1 3160.22 3996.84 200.12 o 1 8 1 7457.71 7141.27 205.76 o 2 8 1 121533.58 125719.58 1591.02 o 3 8 1 18378.24 17586.83 367.36 o 4 8 1 5007.39 5876.50 300.09 o 5 8 1 41611.09 39276.61 764.90 o 6 8 1 8188.85 9611.39 453.36 o 7 8 1 10393.70 9233.59 493.17 o 8 8 1 346.52 1944.32 497.64 o -8 9 1 2581.17 2131.00 348.72 o -7 9 1 3297.17 3176.49 286.31 o -6 9 1 30.65 1408.92 391.80 o -5 9 1 32232.13 30463.37 635.90 o -4 9 1 410.52 1505.19 293.43 o -3 9 1 29.41 1064.03 182.28 o -2 9 1 7324.61 6636.42 219.78 o -1 9 1 6020.43 6965.77 311.14 o 0 9 1 51.99 990.66 238.88 o 1 9 1 12667.46 12931.79 313.99 o 2 9 1 17420.84 17743.15 435.17 o 3 9 1 95003.60 94984.59 1292.87 o 4 9 1 2372.57 2453.94 223.12 o 5 9 1 1100.09 1558.34 258.88 o 6 9 1 56.57 1877.61 389.74 o 7 9 1 13.64 1083.53 393.84 o 8 9 1 1631.14 1784.17 321.42 o -8 10 1 14800.99 15117.75 733.19 o -7 10 1 1289.81 2091.29 364.65 o -6 10 1 50276.64 49730.53 1112.75 o -5 10 1 6063.37 6382.23 313.02 o -4 10 1 58515.81 58331.16 1106.21 o -3 10 1 39.80 542.49 196.61 o -2 10 1 173444.56 180142.63 2482.10 o -1 10 1 1306.46 1429.22 158.63 o 0 10 1 251715.20 254808.92 6225.50 o 1 10 1 103.84 1106.59 220.35 o 2 10 1 67745.33 72167.81 784.81 o 3 10 1 26258.55 25846.58 427.06 o 4 10 1 396.97 2851.09 570.37 o 5 10 1 31271.63 30771.86 710.17 o 6 10 1 7859.05 8670.42 434.44 o 7 10 1 2765.44 2050.91 343.17 o 8 10 1 9693.66 8977.76 771.91 o -8 11 1 122.57 3108.05 551.43 o -7 11 1 5495.31 5020.06 362.03 o -6 11 1 20317.39 19026.63 509.00 o -5 11 1 13256.24 12921.20 415.15 o -4 11 1 74530.49 72105.56 1134.67 o -3 11 1 2379.43 2554.62 204.42 o -2 11 1 43770.52 43453.37 856.80 o -1 11 1 3369.56 4321.36 194.41 o 0 11 1 422.08 830.05 159.68 o 1 11 1 29253.25 30943.44 621.01 o 2 11 1 40129.30 39549.65 598.81 o 3 11 1 7205.56 6996.89 233.55 o 4 11 1 40917.35 40589.27 855.46 o 5 11 1 994.38 1921.99 328.12 o 6 11 1 3928.49 3796.31 551.88 o 7 11 1 762.59 1691.18 376.07 o 8 11 1 32.99 1549.86 807.09 o -8 12 1 13072.25 11768.49 733.56 o -7 12 1 5709.18 5421.96 583.77 o -6 12 1 2194.35 2467.19 562.73 o -5 12 1 163.61 965.16 324.38 o -4 12 1 242.89 1137.17 232.13 o -3 12 1 173.57 684.78 152.90 o -2 12 1 1146.01 3511.84 345.35 o -1 12 1 1147.10 1118.18 284.18 o 0 12 1 9058.82 9355.68 308.44 o 1 12 1 2208.64 1766.30 214.46 o 2 12 1 11018.96 12780.04 525.58 o 3 12 1 1168.91 1247.58 206.94 o 4 12 1 141.54 1671.12 292.36 o 5 12 1 5352.56 5542.15 320.24 o 6 12 1 15754.65 15230.82 814.50 o 7 12 1 34.30 1371.27 525.42 o 8 12 1 18138.67 15812.20 1450.48 o -8 13 1 134.50 2358.42 698.06 o -7 13 1 11632.56 13100.67 793.46 o -6 13 1 20999.37 19584.08 1096.19 o -5 13 1 6476.50 5152.60 371.67 o -4 13 1 69430.15 63908.02 1110.88 o -3 13 1 7051.33 7565.97 304.30 o -2 13 1 106564.38 105583.81 1382.20 o -1 13 1 1804.77 1784.81 147.12 o 0 13 1 794.80 1102.62 220.64 o 1 13 1 52981.22 53433.91 748.57 o 2 13 1 88028.34 84375.22 1664.52 o 3 13 1 17162.78 18128.25 518.42 o 4 13 1 33362.38 31356.54 675.66 o 5 13 1 28195.41 28600.17 585.22 o 6 13 1 11070.51 10357.04 775.24 o 7 13 1 6128.38 7259.06 525.18 o 8 13 1 26.77 901.46 515.36 o -8 14 1 8957.29 9625.26 814.51 o -7 14 1 2759.71 2151.30 615.15 o -6 14 1 3879.53 3101.06 327.52 o -5 14 1 215.89 1787.24 433.79 o -4 14 1 74.74 1696.50 373.45 o -3 14 1 1348.29 2756.44 807.01 o -2 14 1 4023.05 5584.21 258.03 o -1 14 1 177.53 730.48 208.26 o 0 14 1 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