# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 020506C in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 782.35 _exptl_crystal_F_000 2592.00 _reflns_d_resolution_high 0.8301 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 26.0818 _cell_length_b 14.3854 _cell_length_c 16.2307 _cell_angle_alpha 90.000 _cell_angle_beta 118.808 _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 6 0 0 148996.69 153493.69 2144.53 o 8 0 0 92570.74 90492.47 1841.41 o 10 0 0 6258.02 5591.67 575.00 o 12 0 0 145456.61 161258.27 3096.47 o 14 0 0 69910.45 65377.16 2105.48 o 16 0 0 10260.20 9657.11 942.00 o 18 0 0 7183.56 7791.56 968.98 o 20 0 0 20114.87 21753.35 1555.33 o 22 0 0 3881.71 3884.42 895.15 o 24 0 0 269.57 923.54 731.17 o 26 0 0 5826.47 7153.39 1184.07 o 5 1 0 54003.60 47456.14 595.26 o 7 1 0 149.47 523.30 556.36 o 9 1 0 42221.53 44130.57 964.76 o 11 1 0 48152.04 45997.95 1097.27 o 13 1 0 2074.37 1796.09 533.82 o 15 1 0 8488.37 8366.95 602.74 o 17 1 0 34189.60 32743.48 1170.97 o 19 1 0 7132.88 7765.77 710.00 o 21 1 0 1400.49 1589.27 495.67 o 23 1 0 2643.09 1859.35 544.85 o 25 1 0 8457.78 8061.43 848.53 o 27 1 0 118.22 229.62 590.55 o 2 2 0 18358.33 20143.43 288.82 o 4 2 0 2705.57 2426.78 165.54 o 6 2 0 2751.13 2107.86 192.31 o 8 2 0 5236.40 4629.35 294.21 o 10 2 0 8722.08 9115.16 569.31 o 12 2 0 22696.79 21535.89 635.19 o 14 2 0 41517.52 43497.64 1212.30 o 16 2 0 11260.41 10599.42 699.68 o 18 2 0 36.25 -4.49 419.85 o 20 2 0 5074.33 5348.18 634.83 o 22 2 0 2165.20 2121.68 551.55 o 24 2 0 256.48 -310.63 616.88 o 26 2 0 3298.70 4134.37 750.84 o 5 3 0 62535.00 60319.21 861.83 o 7 3 0 2801.31 2553.05 213.91 o 9 3 0 8136.23 7556.77 274.27 o 11 3 0 28725.50 29757.62 702.43 o 13 3 0 4921.40 4573.74 376.69 o 15 3 0 17074.63 17511.86 661.87 o 17 3 0 22214.67 22118.34 988.35 o 19 3 0 1455.20 1248.65 688.22 o 21 3 0 1655.18 1477.64 495.70 o 23 3 0 5852.67 5404.09 699.42 o 25 3 0 2159.49 2301.91 625.51 o 27 3 0 21.02 -389.40 642.89 o 0 4 0 66287.05 62342.46 1207.49 o 2 4 0 1033.64 1260.11 142.74 o 4 4 0 30529.25 30379.30 368.57 o 6 4 0 109998.94 111921.81 828.59 o 8 4 0 27825.55 27408.79 476.44 o 10 4 0 5821.17 5740.18 278.59 o 12 4 0 32080.37 31740.49 780.08 o 14 4 0 31266.21 31297.89 827.54 o 16 4 0 1864.25 1604.05 352.59 o 18 4 0 853.56 625.66 420.64 o 20 4 0 4062.90 4749.92 594.71 o 22 4 0 1827.87 2067.17 517.52 o 24 4 0 1039.81 1060.98 561.48 o 26 4 0 1098.62 690.60 637.99 o 3 5 0 35132.75 37458.57 521.03 o 5 5 0 19269.66 18398.67 326.95 o 7 5 0 6189.51 6313.56 353.22 o 9 5 0 17327.46 17656.51 426.87 o 11 5 0 27890.53 26450.76 563.15 o 13 5 0 3570.45 4053.65 359.45 o 15 5 0 3049.19 3182.46 377.11 o 17 5 0 11764.69 11543.41 612.83 o 19 5 0 5407.65 5381.19 507.98 o 21 5 0 976.16 822.98 480.78 o 23 5 0 4500.34 4305.32 695.97 o 25 5 0 2891.38 2946.28 652.21 o 4 6 0 15621.58 14302.34 322.30 o 6 6 0 42850.71 43738.29 545.13 o 8 6 0 46768.58 49147.59 631.00 o 10 6 0 323.99 511.63 179.46 o 12 6 0 15226.80 15403.11 459.84 o 14 6 0 11458.95 11177.33 566.63 o 16 6 0 632.48 1116.54 323.14 o 18 6 0 472.58 1129.40 360.44 o 20 6 0 7584.32 8079.33 601.37 o 22 6 0 2943.28 3340.16 639.45 o 24 6 0 36.10 552.60 551.63 o 1 7 0 44443.45 41515.34 920.35 o 3 7 0 53724.52 53674.92 1188.29 o 5 7 0 47436.52 48813.74 550.58 o 7 7 0 156.08 186.01 162.74 o 9 7 0 29805.74 30735.98 533.48 o 11 7 0 18323.68 18024.71 454.87 o 13 7 0 2540.63 2992.22 314.22 o 15 7 0 6908.33 6468.46 405.63 o 17 7 0 16430.87 16468.63 735.30 o 19 7 0 2942.13 2928.71 428.64 o 21 7 0 558.39 519.96 407.20 o 23 7 0 3970.05 4596.87 694.52 o 25 7 0 4037.64 4753.26 768.04 o 0 8 0 53730.21 48854.87 1504.22 o 2 8 0 480.06 385.99 323.48 o 4 8 0 134.69 79.67 125.93 o 6 8 0 14263.75 13746.95 335.62 o 8 8 0 16944.73 17391.11 412.91 o 10 8 0 103.69 15.65 208.15 o 12 8 0 12126.59 11731.75 472.61 o 14 8 0 4438.73 4564.00 362.01 o 16 8 0 232.69 115.35 272.38 o 18 8 0 1288.80 1611.49 342.50 o 20 8 0 1924.56 2258.17 400.96 o 22 8 0 855.50 840.07 402.15 o 24 8 0 78.42 795.22 743.59 o 1 9 0 3521.68 5076.97 464.01 o 3 9 0 11134.46 10328.80 489.27 o 5 9 0 6248.16 5555.03 276.56 o 7 9 0 187.02 282.36 213.20 o 9 9 0 6970.81 7249.22 472.07 o 11 9 0 10666.09 11093.17 453.31 o 13 9 0 240.82 -91.90 438.28 o 15 9 0 1560.93 1093.75 319.26 o 17 9 0 4411.33 4605.68 441.94 o 19 9 0 362.41 147.33 389.26 o 21 9 0 1624.84 1524.72 469.99 o 23 9 0 741.03 1269.13 597.97 o 0 10 0 2611.90 1453.11 584.23 o 2 10 0 663.06 672.63 633.21 o 4 10 0 123.01 -41.30 304.69 o 6 10 0 7884.31 7867.77 486.94 o 8 10 0 6728.70 6587.50 474.06 o 10 10 0 382.44 65.27 421.31 o 12 10 0 2911.41 3130.89 518.52 o 14 10 0 929.67 946.10 461.75 o 16 10 0 81.42 251.05 491.90 o 18 10 0 823.90 941.19 527.27 o 20 10 0 4246.54 3846.35 716.79 o 22 10 0 566.58 641.92 931.35 o 1 11 0 87.10 -87.55 384.48 o 3 11 0 120.82 503.55 342.30 o 5 11 0 8092.53 8226.04 538.92 o 7 11 0 2274.12 1907.05 381.43 o 9 11 0 1330.81 1250.93 384.94 o 11 11 0 5131.70 4444.76 605.77 o 13 11 0 3536.94 3676.21 597.84 o 15 11 0 245.52 525.41 479.50 o 17 11 0 1964.04 1827.39 569.82 o 19 11 0 1293.14 1584.59 620.52 o 21 11 0 43.45 -12.89 623.05 o 0 12 0 15.18 -195.92 516.79 o 2 12 0 7.53 -303.66 323.35 o 4 12 0 11.89 -290.72 374.81 o 6 12 0 19605.06 18636.10 1459.85 o 8 12 0 1736.01 1869.19 537.02 o 10 12 0 609.68 317.06 456.11 o 12 12 0 202.26 -91.34 500.35 o 14 12 0 69.33 290.51 489.39 o 16 12 0 417.95 -324.63 573.18 o 18 12 0 687.39 458.96 597.48 o 1 13 0 1.16 -271.08 369.07 o 3 13 0 3982.71 3900.33 473.35 o 5 13 0 4281.48 3925.98 732.23 o 7 13 0 1570.43 1577.59 419.67 o 9 13 0 336.85 410.02 407.82 o 11 13 0 10.28 370.40 491.73 o 13 13 0 450.64 955.40 572.48 o 15 13 0 1829.99 1848.58 630.75 o 17 13 0 70.55 48.86 758.50 o 0 14 0 349.72 -260.52 505.43 o 2 14 0 75.75 -179.06 388.59 o 4 14 0 1048.58 436.07 429.52 o 6 14 0 1918.62 931.34 496.91 o 8 14 0 638.29 761.50 468.16 o 10 14 0 308.33 58.60 1013.70 o 12 14 0 201.31 170.41 585.29 o 14 14 0 4.08 -76.56 581.04 o 16 14 0 107.28 87.20 672.16 o 1 15 0 10.18 -302.97 361.13 o 3 15 0 11.01 -379.92 379.92 o 5 15 0 115.20 -185.04 448.34 o 7 15 0 207.91 626.60 484.90 o 9 15 0 4.10 -276.12 594.47 o 11 15 0 69.53 2.94 717.81 o 13 15 0 72.83 637.77 678.85 o 0 16 0 10.72 479.87 628.24 o 2 16 0 8.77 697.35 423.14 o 4 16 0 1.29 -86.43 419.40 o 6 16 0 217.96 -162.95 507.08 o 8 16 0 0.55 528.83 654.66 o 10 16 0 125.60 -388.29 662.52 o 1 17 0 181.49 618.97 1020.09 o 3 17 0 20.28 -126.96 478.45 o 5 17 0 1.35 -476.10 476.10 o -27 1 1 11.18 69.78 561.49 o -25 1 1 177.57 531.71 546.16 o -23 1 1 239.02 -318.02 465.25 o -21 1 1 2.56 -107.38 420.89 o -19 1 1 8.24 281.60 413.40 o -17 1 1 3.40 -270.51 347.33 o -15 1 1 0.06 -282.60 362.04 o -13 1 1 5002.77 4145.34 576.06 o -11 1 1 1.06 74.18 225.61 o -9 1 1 895.62 523.28 213.03 o -7 1 1 71564.16 73057.70 1033.26 o -5 1 1 33549.84 37996.85 489.67 o 5 1 1 200537.80 219454.16 2586.07 o 7 1 1 123839.39 124279.02 4338.39 o 9 1 1 18929.07 19251.84 737.69 o 11 1 1 15404.86 13152.03 637.14 o 13 1 1 24834.56 24209.29 918.16 o 15 1 1 551.60 1340.86 414.36 o 17 1 1 112.50 151.50 427.98 o 19 1 1 3550.08 4155.04 575.55 o 21 1 1 124.01 -220.81 472.28 o 23 1 1 19.50 266.96 564.32 o 25 1 1 352.25 -122.54 544.61 o -28 2 1 48.10 -416.25 632.89 o -26 2 1 6.36 -346.08 582.73 o -24 2 1 50.33 522.22 500.70 o -22 2 1 3055.05 3463.47 1055.94 o -20 2 1 381.47 -31.78 433.59 o -18 2 1 149.81 -10.30 377.47 o -16 2 1 1504.27 1325.37 455.38 o -14 2 1 225.83 107.12 295.19 o -12 2 1 308.26 328.13 270.24 o -10 2 1 612.45 1182.03 213.23 o -8 2 1 11061.25 10759.04 349.21 o -6 2 1 3601.39 3675.11 185.91 o 4 2 1 109597.88 123087.28 1649.74 o 6 2 1 35580.63 36652.80 3026.90 o 8 2 1 1742.83 1798.96 234.28 o 10 2 1 14666.46 16205.08 521.84 o 12 2 1 5993.43 5657.58 394.74 o 14 2 1 1389.44 2096.73 412.64 o 16 2 1 2.82 -172.86 378.35 o 18 2 1 4685.15 4218.22 565.15 o 20 2 1 1300.42 807.38 465.79 o 22 2 1 15.45 -56.78 495.57 o 24 2 1 541.47 226.50 535.61 o 26 2 1 278.60 1060.45 612.89 o -27 3 1 463.37 144.70 604.79 o -25 3 1 39.73 -415.55 555.21 o -23 3 1 159.69 244.20 473.34 o -21 3 1 2917.57 2222.88 521.02 o -19 3 1 21.76 154.15 392.52 o -17 3 1 954.41 1237.63 435.86 o -15 3 1 104.68 -148.89 395.40 o -13 3 1 955.72 1538.81 280.77 o -11 3 1 1726.58 1486.77 233.95 o -9 3 1 830.96 649.14 161.77 o -7 3 1 10611.25 9813.89 511.64 o -5 3 1 27.93 74.67 109.53 o -3 3 1 7728.19 8503.68 176.18 o -1 3 1 110352.97 106556.93 956.39 o 1 3 1 11223.73 12865.83 221.36 o 3 3 1 184.25 177.86 111.83 o 5 3 1 715.99 675.40 168.68 o 7 3 1 7275.03 7645.43 330.30 o 9 3 1 19868.13 20078.17 556.95 o 11 3 1 1952.04 1764.03 274.50 o 13 3 1 3105.25 3401.44 444.17 o 15 3 1 231.25 393.37 303.95 o 17 3 1 2898.63 3292.21 519.37 o 19 3 1 1223.20 610.02 706.68 o 21 3 1 1065.67 1152.66 519.41 o 23 3 1 894.81 169.37 529.47 o 25 3 1 276.01 296.21 645.28 o -26 4 1 37.00 -570.97 570.97 o -24 4 1 552.88 510.96 475.10 o -22 4 1 1575.27 649.72 475.83 o -20 4 1 1141.67 1011.69 431.49 o -18 4 1 1145.03 850.66 425.65 o -16 4 1 4814.57 5081.38 421.01 o -14 4 1 388.71 788.66 261.34 o -12 4 1 268.11 447.70 247.35 o -10 4 1 24701.34 27285.39 652.54 o -8 4 1 17050.35 16320.82 495.96 o -6 4 1 133.51 353.24 113.60 o 4 4 1 1172.78 1056.09 123.81 o 6 4 1 165.38 319.31 183.75 o 8 4 1 640.85 620.32 166.77 o 10 4 1 5254.11 4921.17 342.32 o 12 4 1 114.26 -165.34 250.30 o 14 4 1 4028.29 4471.75 416.93 o 16 4 1 251.64 -31.34 329.51 o 18 4 1 2019.31 2520.02 494.00 o 20 4 1 2301.95 1636.10 508.85 o 22 4 1 157.18 142.61 497.71 o 24 4 1 25.16 -412.73 525.83 o -27 5 1 495.36 959.72 653.63 o -25 5 1 459.73 315.41 628.42 o -23 5 1 553.60 626.11 490.14 o -21 5 1 240.87 469.24 460.43 o -19 5 1 4009.29 2820.31 502.18 o -17 5 1 7367.40 7508.36 507.61 o -15 5 1 3035.55 2858.60 347.52 o -13 5 1 26.63 -202.64 202.64 o -11 5 1 8723.10 7763.36 327.21 o -9 5 1 17.08 -53.25 142.83 o -7 5 1 7216.60 7313.44 240.02 o -5 5 1 8447.06 8112.26 253.36 o 1 5 1 395.22 295.08 99.84 o 5 5 1 6338.32 6325.69 221.43 o 7 5 1 5477.19 5217.94 254.63 o 9 5 1 5056.41 5539.27 279.26 o 11 5 1 559.51 1093.13 265.85 o 13 5 1 2.19 -80.49 262.82 o 15 5 1 1411.80 1321.40 329.45 o 17 5 1 252.45 64.83 327.69 o 19 5 1 146.99 138.11 351.28 o 21 5 1 665.03 418.34 567.54 o 23 5 1 473.97 411.77 680.06 o 25 5 1 82.23 -591.57 591.57 o -26 6 1 31.47 263.43 625.99 o -24 6 1 924.79 436.04 626.46 o -22 6 1 374.25 532.90 456.26 o -20 6 1 2295.96 2458.61 418.81 o -18 6 1 2052.24 1527.76 387.82 o -16 6 1 21037.34 21029.33 836.77 o -14 6 1 4901.33 4956.88 334.65 o -12 6 1 7.56 70.12 185.20 o -10 6 1 4485.04 3998.03 258.17 o -8 6 1 20583.28 21195.15 553.71 o -6 6 1 98.59 190.93 128.24 o -4 6 1 20406.22 20050.47 365.95 o -2 6 1 19685.58 18743.77 330.13 o 0 6 1 9849.29 9826.33 468.05 o 2 6 1 6357.30 6530.16 201.54 o 4 6 1 92.37 29.59 128.78 o 6 6 1 51699.50 53317.97 736.23 o 8 6 1 650.61 762.30 175.26 o 10 6 1 3655.77 3628.80 277.26 o 12 6 1 4884.32 4398.85 385.84 o 14 6 1 10080.71 10944.79 568.27 o 16 6 1 195.35 15.32 327.01 o 18 6 1 2960.81 2564.25 425.00 o 20 6 1 677.03 596.57 406.64 o 22 6 1 24.44 -537.64 654.15 o 24 6 1 610.89 -206.88 599.14 o -25 7 1 1860.36 2115.07 691.38 o -23 7 1 8.72 999.05 553.70 o -21 7 1 898.64 774.90 414.48 o -19 7 1 7140.30 7021.70 635.73 o -17 7 1 5324.67 4878.45 456.06 o -15 7 1 2596.42 2948.41 334.95 o -13 7 1 8997.67 8643.07 356.39 o -11 7 1 7486.67 7492.02 320.07 o -9 7 1 101.49 329.78 170.37 o -7 7 1 27513.76 28417.64 948.36 o -5 7 1 9642.18 9214.59 292.74 o -3 7 1 1190.75 741.10 157.61 o -1 7 1 810.81 280.95 274.72 o 1 7 1 22328.96 25534.46 584.53 o 5 7 1 726.15 545.60 160.34 o 7 7 1 32179.04 32332.57 799.79 o 9 7 1 11590.35 11394.42 358.82 o 11 7 1 424.06 317.83 234.17 o 13 7 1 6264.77 5951.74 666.64 o 15 7 1 3367.47 3100.91 395.32 o 17 7 1 1706.67 1724.10 381.22 o 19 7 1 1209.15 1263.12 393.06 o 21 7 1 1789.11 2330.86 479.37 o 23 7 1 1804.54 2474.92 635.57 o -24 8 1 1276.08 607.81 492.57 o -22 8 1 2597.90 2538.23 425.70 o -20 8 1 1740.41 2004.51 390.27 o -18 8 1 8361.35 8174.92 487.24 o -16 8 1 12942.97 13252.61 542.67 o -14 8 1 2032.80 2077.53 376.57 o -12 8 1 760.68 801.39 231.63 o -10 8 1 18011.17 17793.51 459.08 o -8 8 1 36779.41 35071.39 556.20 o -6 8 1 114.56 124.35 152.37 o -4 8 1 7294.26 6872.44 269.80 o -2 8 1 15331.15 17464.12 561.84 o 2 8 1 11467.91 10539.21 317.52 o 4 8 1 32515.07 31787.60 453.07 o 6 8 1 25353.35 26353.16 500.15 o 8 8 1 215.17 -1.87 187.90 o 10 8 1 17847.14 19022.63 475.29 o 12 8 1 12189.46 11628.66 486.22 o 14 8 1 1992.65 1811.00 316.23 o 16 8 1 1498.88 1336.64 317.62 o 18 8 1 7174.61 6795.32 484.16 o 20 8 1 1377.34 1881.72 407.42 o 22 8 1 413.18 349.02 393.94 o -23 9 1 2.96 -387.98 559.42 o -21 9 1 1107.23 1105.79 461.42 o -19 9 1 5761.35 4962.87 445.18 o -17 9 1 944.89 1371.23 357.34 o -15 9 1 47.17 201.39 292.47 o -13 9 1 3166.52 3743.98 335.76 o -11 9 1 14344.01 14337.24 505.82 o -9 9 1 7107.52 6802.29 358.35 o -7 9 1 8981.83 8701.30 342.33 o -5 9 1 16237.43 15440.04 1350.53 o -3 9 1 15124.06 14527.42 555.41 o -1 9 1 5.05 86.59 260.36 o 1 9 1 39303.40 38619.41 1024.48 o 3 9 1 14072.06 13736.51 390.78 o 5 9 1 3096.73 3244.14 269.75 o 7 9 1 26865.00 27335.33 1020.44 o 9 9 1 34249.70 35767.77 724.55 o 11 9 1 2622.40 1572.40 485.20 o 13 9 1 1659.45 1734.80 367.10 o 15 9 1 1917.37 2015.63 529.21 o 17 9 1 3656.77 4252.70 490.89 o 19 9 1 954.23 727.44 426.03 o 21 9 1 4691.04 4553.67 693.19 o -22 10 1 2287.10 2640.50 863.92 o -20 10 1 1043.73 1259.07 580.42 o -18 10 1 236.85 166.99 518.07 o -16 10 1 5256.90 5759.33 854.33 o -14 10 1 3685.52 3283.48 518.89 o -12 10 1 256.34 548.97 352.85 o -10 10 1 11809.80 11534.82 595.17 o -8 10 1 42078.54 43710.21 1124.44 o -6 10 1 8049.66 7632.54 481.35 o -4 10 1 6787.70 6889.86 473.29 o -2 10 1 12138.69 10481.64 537.13 o 0 10 1 19070.69 19873.53 814.47 o 2 10 1 42.24 99.12 359.48 o 4 10 1 17505.12 17330.51 647.84 o 6 10 1 28409.36 28094.77 793.81 o 8 10 1 1063.28 1409.48 348.69 o 10 10 1 4366.55 5263.91 700.64 o 12 10 1 3938.93 3782.04 535.19 o 14 10 1 3112.49 2809.34 527.11 o 16 10 1 13.59 76.08 477.16 o 18 10 1 4994.63 6616.56 783.50 o 20 10 1 4120.73 5629.50 779.04 o -21 11 1 1210.22 1387.58 652.34 o -19 11 1 3468.57 4226.71 704.41 o -17 11 1 5612.50 5108.94 690.61 o -15 11 1 209.77 -438.82 438.82 o -13 11 1 4584.57 4824.92 607.65 o -11 11 1 8943.58 9715.16 596.71 o -9 11 1 33.20 98.06 351.58 o -7 11 1 9784.25 9548.23 545.50 o -5 11 1 33308.37 32786.71 908.24 o -3 11 1 4379.39 4626.81 438.78 o -1 11 1 275.61 811.05 341.96 o 1 11 1 10844.41 9426.06 661.25 o 3 11 1 12495.28 12386.57 596.78 o 5 11 1 575.29 282.89 361.13 o 7 11 1 16282.51 15842.12 673.55 o 9 11 1 12121.88 12614.03 802.86 o 11 11 1 1710.35 1263.66 500.72 o 13 11 1 727.23 945.18 512.28 o 15 11 1 9496.67 10141.69 840.35 o 17 11 1 2196.30 2903.97 616.89 o 19 11 1 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