# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ym265C2c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 588.96 _exptl_crystal_F_000 2040.00 _reflns_d_resolution_high 0.8107 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 28.5250 _cell_length_b 9.3267 _cell_length_c 20.5795 _cell_angle_alpha 90.000 _cell_angle_beta 114.752 _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 82213.88 79283.10 764.29 o 4 0 0 22.24 852.23 83.54 o 6 0 0 102870.45 113906.55 1185.83 o 8 0 0 40983.50 37707.79 1827.07 o 10 0 0 11849.63 10683.07 905.65 o 12 0 0 58630.61 59148.43 1714.72 o 14 0 0 5732.33 5132.00 524.96 o 16 0 0 8841.55 9038.81 452.21 o 18 0 0 4749.90 4601.39 385.08 o 20 0 0 3380.32 3411.12 396.49 o 22 0 0 8596.46 8495.83 554.04 o 24 0 0 3612.65 3818.39 447.05 o 26 0 0 4499.77 4410.89 504.13 o 28 0 0 1455.70 1290.23 594.88 o 30 0 0 1625.59 1380.84 657.92 o 1 1 0 16563.37 13926.53 775.12 o 3 1 0 32049.32 30900.70 666.96 o 5 1 0 22172.00 20664.36 475.10 o 7 1 0 12284.42 11335.03 260.07 o 9 1 0 827.64 890.77 107.47 o 11 1 0 2630.28 3046.98 172.54 o 13 1 0 158.65 186.99 107.29 o 15 1 0 1103.87 1066.58 154.17 o 17 1 0 1261.01 1378.83 188.47 o 19 1 0 7.75 3.90 147.54 o 21 1 0 204.29 134.07 181.46 o 23 1 0 3167.05 3032.26 291.39 o 25 1 0 1706.31 1534.32 265.09 o 27 1 0 695.64 517.42 296.14 o 29 1 0 282.96 364.41 308.75 o 31 1 0 235.76 95.57 428.67 o 0 2 0 13347.08 10743.37 395.93 o 2 2 0 10770.00 12763.82 491.82 o 4 2 0 28111.26 32047.63 502.99 o 6 2 0 23539.38 24087.09 441.26 o 8 2 0 10302.71 10913.86 665.54 o 10 2 0 14396.21 14108.63 396.06 o 12 2 0 30152.17 30055.07 769.65 o 14 2 0 25571.28 25431.14 695.73 o 16 2 0 16834.80 16471.86 421.60 o 18 2 0 13614.93 13880.32 469.98 o 20 2 0 1112.76 1123.10 215.96 o 22 2 0 3683.91 4047.96 313.97 o 24 2 0 2827.84 3047.90 356.53 o 26 2 0 562.07 569.48 297.80 o 28 2 0 1856.87 2019.01 389.77 o 30 2 0 1296.68 1533.80 398.82 o 1 3 0 1456.21 590.76 135.02 o 3 3 0 604.75 263.02 91.69 o 5 3 0 573.23 165.66 90.62 o 7 3 0 9947.85 8976.44 275.96 o 9 3 0 3942.15 3726.85 186.64 o 11 3 0 7679.23 8100.22 244.09 o 13 3 0 6972.80 7035.30 248.46 o 15 3 0 594.33 677.43 183.90 o 17 3 0 23.16 -90.24 146.00 o 19 3 0 16239.69 16239.22 536.79 o 21 3 0 2035.58 1988.05 317.97 o 23 3 0 66.06 40.60 239.61 o 25 3 0 1.33 -9.15 257.63 o 27 3 0 581.41 599.99 402.83 o 29 3 0 258.70 468.48 444.30 o 0 4 0 23646.87 23712.64 813.53 o 2 4 0 4389.19 4677.08 304.95 o 4 4 0 11862.09 12648.84 385.05 o 6 4 0 9753.90 9684.98 317.36 o 8 4 0 6925.24 6549.28 283.11 o 10 4 0 12295.94 12575.48 557.57 o 12 4 0 4320.98 4316.63 237.63 o 14 4 0 2903.81 3101.28 234.85 o 16 4 0 3942.91 4106.63 268.86 o 18 4 0 6811.92 6742.15 420.28 o 20 4 0 1493.77 1912.49 298.69 o 22 4 0 4478.42 4815.66 415.77 o 24 4 0 784.75 756.97 291.13 o 26 4 0 2045.51 1960.55 366.65 o 28 4 0 1179.15 1332.31 380.28 o 1 5 0 11193.44 9841.42 443.91 o 3 5 0 10187.11 8438.58 327.21 o 5 5 0 32976.89 32052.03 594.67 o 7 5 0 3065.32 3084.98 237.94 o 9 5 0 5376.16 5271.02 303.07 o 11 5 0 3702.86 3710.42 282.94 o 13 5 0 4877.41 5230.87 324.08 o 15 5 0 4349.85 4611.36 479.65 o 17 5 0 12182.28 12099.86 532.60 o 19 5 0 91.61 310.28 238.07 o 21 5 0 1703.45 1665.22 327.62 o 23 5 0 315.14 319.97 278.35 o 25 5 0 370.59 372.16 312.64 o 27 5 0 101.66 167.41 328.83 o 0 6 0 2091.06 2032.85 401.84 o 2 6 0 4410.86 4413.83 373.83 o 4 6 0 11885.67 12327.80 434.11 o 6 6 0 2203.94 2301.16 253.45 o 8 6 0 37.13 133.91 168.46 o 10 6 0 308.50 310.84 182.70 o 12 6 0 1153.64 1362.51 324.10 o 14 6 0 1573.68 1671.14 346.41 o 16 6 0 575.07 462.66 286.90 o 18 6 0 18.45 -149.60 255.59 o 20 6 0 246.16 419.51 328.04 o 22 6 0 247.79 294.41 348.00 o 24 6 0 125.56 73.95 376.17 o 26 6 0 113.02 245.16 408.30 o 1 7 0 3392.57 3179.44 383.58 o 3 7 0 4453.72 4546.62 350.06 o 5 7 0 2898.87 2822.62 293.37 o 7 7 0 1550.51 1727.79 263.47 o 9 7 0 426.25 131.75 195.78 o 11 7 0 1649.77 1517.30 348.41 o 13 7 0 1657.99 2219.16 394.57 o 15 7 0 494.86 504.92 333.42 o 17 7 0 1596.52 1771.88 400.10 o 19 7 0 1371.55 1526.77 429.86 o 21 7 0 12.00 -26.28 371.15 o 23 7 0 639.24 672.71 412.47 o 25 7 0 568.65 646.92 437.19 o 0 8 0 3149.31 2838.50 585.04 o 2 8 0 103.20 130.21 206.72 o 4 8 0 483.25 495.57 227.64 o 6 8 0 1009.99 917.31 256.39 o 8 8 0 2571.32 2545.07 415.76 o 10 8 0 353.72 310.89 320.13 o 12 8 0 238.50 193.42 306.82 o 14 8 0 1.75 -125.35 306.27 o 16 8 0 614.53 730.52 399.75 o 18 8 0 919.91 996.53 441.38 o 20 8 0 722.66 443.45 403.84 o 22 8 0 211.80 111.90 414.73 o 1 9 0 2263.23 2426.63 336.50 o 3 9 0 1004.78 923.82 277.36 o 5 9 0 2812.07 3012.19 473.93 o 7 9 0 1220.15 949.16 375.30 o 9 9 0 1540.78 1599.80 422.73 o 11 9 0 1379.76 1674.32 452.66 o 13 9 0 1673.39 1663.53 469.75 o 15 9 0 869.12 962.75 422.53 o 17 9 0 1940.09 1892.94 519.36 o 19 9 0 317.45 124.38 433.18 o 0 10 0 746.99 768.54 374.39 o 2 10 0 21.58 53.81 356.50 o 4 10 0 65.87 50.14 361.75 o 6 10 0 17.79 -3.86 347.35 o 8 10 0 1.56 27.43 369.10 o 10 10 0 153.80 165.88 389.56 o 12 10 0 0.50 -6.85 395.53 o 14 10 0 10.80 194.41 427.92 o 1 11 0 2083.35 2512.40 568.82 o 3 11 0 183.45 249.15 412.47 o 5 11 0 308.62 439.42 461.28 o 7 11 0 453.37 458.77 445.00 o 9 11 0 530.29 417.61 458.93 o -31 1 1 1741.61 1661.20 520.89 o -29 1 1 1662.55 1652.50 363.79 o -27 1 1 4333.18 4417.63 429.54 o -25 1 1 4649.45 4619.21 405.08 o -23 1 1 2124.13 2097.02 260.28 o -21 1 1 1466.80 1600.70 232.38 o -19 1 1 5233.59 4878.29 317.30 o -17 1 1 4851.98 4753.00 265.33 o -15 1 1 4589.29 4521.66 167.05 o -13 1 1 25178.61 25974.66 929.57 o -11 1 1 14861.99 14775.21 503.65 o -9 1 1 12413.08 10843.67 371.92 o -7 1 1 13446.37 11391.64 260.19 o -5 1 1 2294.85 1446.14 82.30 o -3 1 1 27545.41 20461.10 667.68 o -1 1 1 98346.57 80187.95 2426.68 o 1 1 1 82222.23 66079.84 1812.31 o 3 1 1 50757.21 46321.89 560.24 o 5 1 1 82698.00 76670.65 1578.54 o 7 1 1 8199.81 7317.26 200.07 o 9 1 1 2913.54 2837.75 159.50 o 11 1 1 13954.38 13857.41 322.48 o 13 1 1 42061.83 43741.27 591.07 o 15 1 1 9458.98 9149.96 321.85 o 17 1 1 8149.49 7699.74 331.42 o 19 1 1 8669.20 8093.56 364.04 o 21 1 1 5343.10 5440.33 342.79 o 23 1 1 4864.70 4834.01 333.00 o 25 1 1 870.43 1140.98 258.64 o 27 1 1 1807.81 1895.69 363.14 o 29 1 1 1016.63 1130.78 372.47 o 31 1 1 790.43 855.04 471.92 o -32 2 1 683.78 577.41 460.13 o -30 2 1 610.95 630.92 433.67 o -28 2 1 242.93 210.09 298.59 o -26 2 1 1226.77 1394.76 322.57 o -24 2 1 1654.48 1829.00 318.39 o -22 2 1 2760.48 2617.10 317.37 o -20 2 1 3852.21 4144.40 286.53 o -18 2 1 3262.91 3308.24 245.35 o -16 2 1 28.17 -8.00 123.95 o -14 2 1 3738.07 4268.31 278.06 o -12 2 1 2425.91 2358.92 164.00 o -10 2 1 339.96 356.21 93.96 o -8 2 1 2115.00 2647.56 155.67 o -6 2 1 27949.97 31795.48 518.31 o -4 2 1 21.46 305.76 81.53 o -2 2 1 82923.98 75995.09 1140.52 o 0 2 1 20966.80 23769.85 402.93 o 2 2 1 3938.84 5066.52 309.26 o 4 2 1 394.06 773.51 93.83 o 6 2 1 347.16 479.44 80.80 o 8 2 1 798.78 1015.82 101.78 o 10 2 1 43.49 16.14 86.66 o 12 2 1 10.84 6.61 103.04 o 14 2 1 1275.40 1485.71 172.51 o 16 2 1 2980.94 2996.77 235.12 o 18 2 1 429.12 500.85 181.88 o 20 2 1 652.97 615.41 204.74 o 22 2 1 1266.85 1211.24 236.85 o 24 2 1 987.40 913.55 288.03 o 26 2 1 187.70 219.01 295.10 o 28 2 1 34.65 139.47 313.58 o 30 2 1 0.38 -241.42 310.88 o -31 3 1 541.29 531.77 488.68 o -29 3 1 694.56 474.25 421.70 o -27 3 1 1320.44 1078.46 435.33 o -25 3 1 1146.88 1190.31 406.01 o -23 3 1 1708.23 1814.84 385.08 o -21 3 1 6315.14 6458.72 537.75 o -19 3 1 292.53 266.18 276.17 o -17 3 1 9402.76 10021.69 426.51 o -15 3 1 8267.88 8967.60 778.08 o -13 3 1 21414.41 21326.92 614.13 o -11 3 1 22967.13 23391.01 553.85 o -9 3 1 25642.18 25282.97 628.63 o -7 3 1 427.31 143.85 90.77 o -5 3 1 10266.16 8893.10 254.35 o -3 3 1 4054.51 2822.43 228.30 o -1 3 1 7723.63 6989.57 294.59 o 1 3 1 11523.21 9551.81 333.54 o 3 3 1 68.89 342.08 101.69 o 5 3 1 17459.98 16610.02 354.92 o 7 3 1 8339.73 7468.51 237.82 o 9 3 1 18973.61 18375.20 351.29 o 11 3 1 16232.27 15301.22 382.37 o 13 3 1 5518.33 5150.73 253.09 o 15 3 1 3688.37 3930.04 228.17 o 17 3 1 6682.92 6413.68 361.01 o 19 3 1 1329.64 1351.56 226.90 o 21 3 1 5664.31 5232.23 411.10 o 23 3 1 4806.68 4258.89 403.49 o 25 3 1 3181.20 2960.29 399.85 o 27 3 1 2184.32 2431.66 409.45 o 29 3 1 1080.78 967.10 460.94 o -30 4 1 516.86 398.48 339.60 o -28 4 1 763.87 531.79 333.61 o -26 4 1 13.85 -59.15 266.88 o -24 4 1 144.98 75.32 246.10 o -22 4 1 10.12 -19.98 210.59 o -20 4 1 3.54 -61.19 195.89 o -18 4 1 1904.08 2102.97 291.75 o -16 4 1 4412.71 4761.76 275.20 o -14 4 1 7545.75 7650.17 373.03 o -12 4 1 2813.52 2819.10 202.14 o -10 4 1 161.04 195.83 123.72 o -8 4 1 6320.27 6848.55 278.48 o -6 4 1 16131.03 17953.38 686.80 o -4 4 1 5614.73 7069.94 262.90 o -2 4 1 2924.05 3649.55 267.42 o 0 4 1 92.05 406.36 146.17 o 2 4 1 3288.31 4739.15 246.73 o 4 4 1 16422.14 17717.42 407.06 o 6 4 1 8045.54 8637.96 309.66 o 8 4 1 4697.76 4036.65 240.74 o 10 4 1 8461.28 8009.02 363.02 o 12 4 1 2994.61 2916.93 218.50 o 14 4 1 567.85 652.75 166.59 o 16 4 1 948.84 982.82 176.11 o 18 4 1 7910.50 7952.75 338.52 o 20 4 1 805.05 559.61 215.69 o 22 4 1 499.82 643.77 275.59 o 24 4 1 203.11 259.96 275.83 o 26 4 1 37.32 120.05 294.57 o 28 4 1 326.02 418.40 336.80 o -29 5 1 613.69 490.52 360.86 o -27 5 1 484.45 292.61 320.80 o -25 5 1 732.05 657.43 317.53 o -23 5 1 3268.00 3213.56 396.62 o -21 5 1 2787.37 2872.10 362.59 o -19 5 1 4.40 12.43 211.00 o -17 5 1 4379.22 4544.20 380.35 o -15 5 1 3219.26 2936.10 391.40 o -13 5 1 320.50 214.09 162.24 o -11 5 1 644.89 529.83 167.69 o -9 5 1 5828.74 6122.05 310.91 o -7 5 1 7218.00 7563.29 325.41 o -5 5 1 6491.30 6368.35 299.70 o -3 5 1 1169.14 1410.90 245.24 o -1 5 1 14678.71 15291.42 534.16 o 1 5 1 12513.59 14051.95 515.36 o 3 5 1 2137.68 2053.89 202.78 o 5 5 1 21773.20 22324.89 514.15 o 7 5 1 16846.13 16437.52 600.79 o 9 5 1 4117.11 4283.07 288.91 o 11 5 1 1912.37 1777.71 228.75 o 13 5 1 2630.41 2708.19 266.45 o 15 5 1 1634.20 1861.67 265.01 o 17 5 1 12824.31 12433.83 541.56 o 19 5 1 4293.23 4520.27 393.55 o 21 5 1 411.71 325.85 262.12 o 23 5 1 2018.96 2270.83 373.56 o 25 5 1 550.41 731.58 332.46 o 27 5 1 476.47 542.14 353.95 o -26 6 1 453.76 171.22 385.53 o -24 6 1 623.46 444.45 389.40 o -22 6 1 1188.09 967.81 397.32 o -20 6 1 936.76 980.09 370.95 o -18 6 1 1096.91 844.67 327.24 o -16 6 1 609.78 635.50 299.43 o -14 6 1 3799.53 3998.24 444.22 o -12 6 1 2166.39 2530.08 369.24 o -10 6 1 2352.66 2663.34 269.03 o -8 6 1 3934.92 4160.53 298.91 o -6 6 1 1227.03 1354.44 208.90 o -4 6 1 1167.08 1525.64 213.63 o -2 6 1 9135.05 10163.92 514.93 o 0 6 1 10675.68 11190.66 522.24 o 2 6 1 6780.58 6886.53 347.07 o 4 6 1 9711.28 10332.83 408.12 o 6 6 1 17406.75 18564.58 532.13 o 8 6 1 2990.24 3213.57 282.61 o 10 6 1 3404.77 3717.62 300.87 o 12 6 1 1959.92 2018.53 268.13 o 14 6 1 3358.60 3031.33 412.28 o 16 6 1 4628.62 4283.77 463.73 o 18 6 1 6329.93 5994.79 558.46 o 20 6 1 541.19 607.21 360.39 o 22 6 1 1309.55 1244.72 424.76 o 24 6 1 792.65 629.08 436.38 o 26 6 1 503.56 741.39 475.78 o -25 7 1 24.57 170.06 415.11 o -23 7 1 136.28 116.47 404.87 o -21 7 1 10.79 43.08 355.83 o -19 7 1 562.08 377.84 348.82 o -17 7 1 342.09 404.41 319.55 o -15 7 1 48.23 33.45 268.65 o -13 7 1 507.75 560.45 307.67 o -11 7 1 721.92 626.01 307.13 o -9 7 1 83.47 124.84 276.17 o -7 7 1 878.24 883.29 227.63 o -5 7 1 3288.65 3890.68 621.48 o -3 7 1 2331.82 2598.79 353.09 o -1 7 1 155.23 79.87 230.49 o 1 7 1 3882.59 4358.37 332.24 o 3 7 1 1772.67 2109.43 262.56 o 5 7 1 1534.12 1618.01 252.33 o 7 7 1 1636.46 1613.69 260.45 o 9 7 1 499.14 610.71 233.87 o 11 7 1 372.36 409.60 300.62 o 13 7 1 1497.27 1633.73 360.56 o 15 7 1 368.83 434.27 313.81 o 17 7 1 1070.85 1200.78 382.19 o 19 7 1 1610.48 1523.93 435.96 o 21 7 1 42.01 239.97 379.04 o 23 7 1 263.32 346.84 417.80 o -22 8 1 964.81 754.73 463.42 o -20 8 1 885.42 841.77 436.40 o -18 8 1 525.05 508.30 375.80 o -16 8 1 406.72 496.88 370.50 o -14 8 1 502.72 495.84 336.32 o -12 8 1 3012.09 2928.97 453.30 o -10 8 1 1641.06 1757.77 396.23 o -8 8 1 1059.77 1560.77 364.75 o -6 8 1 1040.03 1289.84 336.36 o -4 8 1 3926.00 4074.49 356.91 o -2 8 1 712.93 923.11 318.27 o 0 8 1 2183.50 2371.90 539.73 o 2 8 1 1146.80 1256.66 271.59 o 4 8 1 5499.68 5948.81 407.21 o 6 8 1 670.55 933.26 303.48 o 8 8 1 1468.15 1352.76 361.78 o 10 8 1 3314.70 3362.35 458.20 o 12 8 1 1373.43 1682.95 402.90 o 14 8 1 1190.22 1235.78 400.56 o 16 8 1 2101.56 2015.71 504.27 o 18 8 1 1292.18 1634.90 481.22 o 20 8 1 1902.07 1526.31 501.32 o 22 8 1 1629.38 1572.11 523.83 o -19 9 1 146.75 285.90 414.29 o -17 9 1 623.51 1078.85 470.39 o -15 9 1 27.81 -122.95 358.80 o -13 9 1 52.35 58.54 373.97 o -11 9 1 782.47 670.68 384.74 o -9 9 1 375.84 563.38 343.34 o -7 9 1 33.87 105.46 333.33 o -5 9 1 1411.48 1585.86 387.90 o -3 9 1 56.51 211.28 245.58 o -1 9 1 320.52 139.66 294.93 o 1 9 1 514.61 530.08 263.02 o 3 9 1 6.28 103.10 232.29 o 5 9 1 5.91 -9.25 303.48 o 7 9 1 1.27 34.55 298.57 o 9 9 1 110.57 9.42 331.42 o 11 9 1 132.49 123.45 349.60 o 13 9 1 16.44 39.45 356.93 o 15 9 1 16.13 -3.59 369.90 o 17 9 1 98.35 167.91 409.47 o 19 9 1 136.90 327.27 443.88 o -16 10 1 979.12 894.50 492.13 o -14 10 1 1302.25 1801.42 502.13 o -12 10 1 1520.05 1239.91 475.54 o -10 10 1 642.56 898.64 426.28 o -8 10 1 1082.82 1362.45 437.04 o -6 10 1 831.69 943.83 403.93 o -4 10 1 2144.67 2385.44 489.38 o -2 10 1 671.25 791.52 323.19 o 0 10 1 2616.87 2485.03 380.04 o 2 10 1 1211.38 1775.91 446.22 o 4 10 1 848.09 929.94 417.30 o 6 10 1 979.70 897.42 419.23 o 8 10 1 1835.84 2092.00 479.84 o 10 10 1 436.48 519.64 407.91 o 12 10 1 939.33 955.05 473.27 o 14 10 1 814.65 844.55 461.53 o -9 11 1 19.45 4.84 456.63 o -7 11 1 43.31 11.24 426.16 o -5 11 1 3.65 -71.60 405.50 o -3 11 1 49.64 -93.00 311.70 o -1 11 1 115.24 103.72 463.82 o 1 11 1 309.40 334.95 414.38 o 3 11 1 60.08 176.55 423.06 o 5 11 1 8.76 124.48 435.93 o 7 11 1 4.99 41.02 437.68 o -32 0 2 1638.76 2023.00 776.11 o -30 0 2 2554.03 2791.23 770.20 o -28 0 2 1710.99 2186.50 667.77 o -26 0 2 7081.02 7157.97 555.17 o -24 0 2 2111.14 2395.98 373.28 o -22 0 2 3204.84 3476.72 539.73 o -20 0 2 2871.96 2705.09 340.30 o -18 0 2 1739.24 1582.29 264.25 o -16 0 2 22877.18 22766.96 431.83 o -14 0 2 256.94 157.58 103.27 o -12 0 2 6892.60 6731.23 277.27 o -10 0 2 11363.21 10957.69 463.73 o -8 0 2 42392.67 48181.47 1252.60 o -6 0 2 1992.88 1127.49 114.15 o -4 0 2 45872.53 59477.84 559.43 o 2 0 2 16334.91 23403.31 307.40 o 4 0 2 22325.03 26701.92 413.28 o 6 0 2 51649.15 50726.26 651.64 o 8 0 2 3195.61 3291.01 227.71 o 10 0 2 27.62 42.40 121.72 o 12 0 2 20295.54 18823.86 558.29 o 14 0 2 7882.15 7554.36 422.88 o 16 0 2 4521.15 4307.00 371.77 o 18 0 2 10088.90 9777.49 538.74 o 20 0 2 3229.55 3180.23 390.00 o 22 0 2 8465.31 7448.15 549.70 o 24 0 2 6196.84 5867.84 532.83 o 26 0 2 2128.14 2235.84 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