data_2239575 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.5580 _cell_length_b 49.6460 _cell_length_c 8.0580 _exptl_crystal_F_000 2512.00 _reflns_d_resolution_high 0.7971 _[local]_cod_data_source_file wm5023Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' ortho - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 942.47 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/4, y+1/4, z+1/4' 'x+3/4, -y+3/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x+1/4, y+3/4, z+3/4' 'x+3/4, -y+5/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+3/4, y+1/4, z+3/4' 'x+5/4, -y+3/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+3/4, y+3/4, z+1/4' 'x+5/4, -y+5/4, z+1/4' 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 -10 7941.84 9442.90 2615.20 o 0 2 -10 14491.32 15211.31 2935.18 o 0 6 -10 3548.15 6467.82 1982.13 o 1 1 -9 30649.47 34381.03 2760.51 o 3 1 -9 243.60 46.66 451.44 o 5 1 -9 155.49 -131.75 430.99 o 7 1 -9 6825.08 10903.22 1738.65 o 1 3 -9 19409.77 22543.19 2208.08 o 3 3 -9 430.00 179.73 501.64 o 5 3 -9 723.05 495.47 530.77 o 7 3 -9 9232.99 11683.27 1814.35 o 1 5 -9 10684.75 13353.82 1890.48 o 3 5 -9 1977.06 2727.57 874.43 o 5 5 -9 838.29 905.15 563.55 o 7 5 -9 10434.86 13214.51 2016.82 o 1 7 -9 7322.70 8346.18 1493.94 o 3 7 -9 3347.70 4047.57 827.41 o 5 7 -9 1859.20 2583.39 789.52 o 7 7 -9 8656.49 10298.75 2015.71 o 1 9 -9 8251.93 9971.77 1631.75 o 3 9 -9 3578.97 3435.19 732.36 o 5 9 -9 1366.34 1458.47 582.90 o 7 9 -9 5410.61 6768.71 1459.79 o 1 11 -9 6532.54 8520.79 1470.71 o 3 11 -9 4707.95 5235.79 953.61 o 5 11 -9 3102.03 3550.64 861.72 o 1 13 -9 8104.19 8338.75 1252.85 o 3 13 -9 7749.80 8040.34 1281.03 o 5 13 -9 4018.20 4117.17 987.19 o 1 15 -9 5625.01 6379.08 1088.79 o 3 15 -9 11122.49 11639.22 1781.38 o 5 15 -9 6959.76 6767.99 1264.94 o 1 17 -9 8062.40 8054.19 1252.04 o 3 17 -9 9769.80 9236.60 1537.13 o 5 17 -9 8617.85 9503.96 1594.74 o 1 19 -9 4756.98 4753.64 936.23 o 3 19 -9 8958.61 7302.32 1335.17 o 5 19 -9 11336.04 11432.06 1762.58 o 1 21 -9 1990.75 1640.81 495.30 o 3 21 -9 5690.31 5657.73 1105.65 o 5 21 -9 7214.70 8715.23 1734.84 o 1 23 -9 1014.86 715.00 440.10 o 3 23 -9 6923.34 6546.84 1301.61 o 1 25 -9 126.98 511.10 488.68 o 3 25 -9 6352.37 7102.00 1295.84 o 1 27 -9 314.71 -9.57 486.26 o 0 0 -8 66534.52 60511.01 8397.77 o 4 0 -8 14512.76 15761.46 2024.86 o 8 0 -8 9664.26 12284.95 2794.00 o 2 2 -8 18702.28 19272.55 1730.54 o 4 2 -8 2434.32 2520.20 543.54 o 6 2 -8 8509.16 10378.04 1512.47 o 8 2 -8 149.04 2119.37 603.74 o 10 2 -8 16102.54 17158.51 2433.40 o 0 4 -8 28731.84 28329.75 3368.69 o 2 4 -8 567.26 1355.27 542.01 o 4 4 -8 5717.31 6126.24 958.19 o 6 4 -8 3615.54 4021.99 835.29 o 8 4 -8 10828.96 12310.35 1916.91 o 10 4 -8 286.00 2831.15 672.31 o 2 6 -8 17114.93 17766.26 1746.72 o 4 6 -8 944.37 729.97 378.03 o 6 6 -8 7450.71 8718.57 1332.03 o 8 6 -8 25.61 1464.17 511.93 o 10 6 -8 11088.50 12841.40 2032.30 o 0 8 -8 10178.12 11456.01 1701.47 o 2 8 -8 416.69 918.67 461.65 o 4 8 -8 3845.58 4569.28 877.99 o 6 8 -8 626.36 1257.13 439.35 o 8 8 -8 14258.22 15533.75 2236.99 o 10 8 -8 1601.49 3296.66 732.82 o 2 10 -8 17018.13 16465.10 1787.15 o 4 10 -8 193.06 246.25 390.62 o 6 10 -8 10732.44 12781.17 1665.78 o 8 10 -8 1935.54 3185.32 810.57 o 0 12 -8 22195.53 23146.16 2434.73 o 2 12 -8 535.22 1084.36 416.04 o 4 12 -8 11385.70 11936.90 1535.96 o 6 12 -8 575.42 892.59 396.74 o 8 12 -8 14342.26 15547.53 1972.41 o 2 14 -8 10941.23 11017.73 1238.36 o 4 14 -8 199.20 480.19 479.33 o 6 14 -8 10145.80 9761.02 1425.95 o 8 14 -8 1570.30 2266.87 596.24 o 0 16 -8 5993.02 6473.09 1341.19 o 2 16 -8 248.48 347.42 338.63 o 4 16 -8 20622.72 19266.15 2165.43 o 6 16 -8 1197.53 1312.76 551.20 o 8 16 -8 15460.36 14009.46 1852.99 o 2 18 -8 11634.38 11011.00 1315.53 o 4 18 -8 1067.23 1401.31 533.08 o 6 18 -8 9850.38 9330.38 1564.57 o 8 18 -8 360.33 751.99 426.89 o 0 20 -8 4461.88 4023.62 1064.19 o 2 20 -8 8278.96 7500.75 1059.15 o 4 20 -8 13948.50 12868.78 1645.68 o 6 20 -8 393.16 430.31 438.45 o 8 20 -8 6447.68 6209.02 1210.93 o 2 22 -8 14603.84 13528.41 1520.36 o 4 22 -8 130.38 442.68 394.76 o 6 22 -8 11079.87 9507.48 1560.17 o 8 22 -8 134.76 1.78 441.87 o 0 24 -8 15564.08 14324.11 2302.80 o 2 24 -8 1101.15 1133.86 434.12 o 4 24 -8 7946.40 7370.22 1192.60 o 6 24 -8 718.36 685.35 504.58 o 2 26 -8 6262.55 6544.77 1117.66 o 4 26 -8 417.37 696.39 403.05 o 6 26 -8 8579.54 8416.51 1484.54 o 0 28 -8 4896.78 4755.13 1222.61 o 2 28 -8 84.74 195.03 389.13 o 4 28 -8 12273.97 12175.74 1595.17 o 6 28 -8 57.85 14.63 416.17 o 2 30 -8 6250.55 6276.17 1095.47 o 4 30 -8 41.78 33.72 419.08 o 6 30 -8 8172.03 7028.68 1194.20 o 0 32 -8 7374.78 7498.39 1589.56 o 2 32 -8 358.22 397.19 418.58 o 4 32 -8 12371.10 10691.11 1519.75 o 2 34 -8 7316.54 7278.44 1184.78 o 4 34 -8 64.59 -79.32 441.73 o 0 36 -8 1405.19 1575.11 844.37 o 2 36 -8 1711.76 1655.06 561.93 o 1 1 -7 7566.00 8583.89 999.95 o 3 1 -7 22082.81 25568.07 1823.84 o 5 1 -7 32494.56 35319.48 2357.52 o 7 1 -7 1385.99 2121.84 596.45 o 9 1 -7 142.42 336.42 370.16 o 11 1 -7 10040.21 11213.37 1819.41 o 1 3 -7 8135.71 8985.95 949.19 o 3 3 -7 35449.72 36582.51 2426.99 o 5 3 -7 23801.35 26724.34 1967.17 o 7 3 -7 1747.54 2541.94 648.44 o 9 3 -7 173.75 264.46 371.55 o 11 3 -7 7610.69 11348.47 1806.87 o 1 5 -7 7771.33 8698.85 1004.73 o 3 5 -7 31086.65 33977.44 2249.02 o 5 5 -7 30168.95 32392.25 2211.40 o 7 5 -7 3252.95 4895.06 899.80 o 9 5 -7 1831.46 2421.14 657.85 o 11 5 -7 8518.87 9686.56 1656.69 o 1 7 -7 2852.50 2983.28 537.12 o 3 7 -7 25474.94 24863.15 1686.83 o 5 7 -7 19369.71 22146.53 1703.11 o 7 7 -7 5808.27 7593.49 1190.45 o 9 7 -7 3951.32 4072.55 951.30 o 11 7 -7 9169.86 12150.83 1900.59 o 1 9 -7 4506.97 4943.31 822.47 o 3 9 -7 21743.31 20895.51 1521.14 o 5 9 -7 14896.48 16553.20 1573.24 o 7 9 -7 8410.93 9179.90 1368.52 o 9 9 -7 2625.08 2959.58 763.00 o 11 9 -7 9124.68 13593.22 2050.41 o 1 11 -7 7897.22 8026.87 1068.74 o 3 11 -7 18346.07 18360.46 1374.60 o 5 11 -7 15439.70 15729.08 1475.18 o 7 11 -7 10175.39 10785.96 1470.52 o 9 11 -7 1259.31 2032.04 584.94 o 11 11 -7 7772.53 9766.42 1661.13 o 1 13 -7 9602.61 10135.38 1217.03 o 3 13 -7 16331.11 15410.53 1291.57 o 5 13 -7 12807.90 11729.24 1313.57 o 7 13 -7 15226.10 15454.10 1796.10 o 9 13 -7 7390.14 7566.38 1262.58 o 11 13 -7 4387.87 4875.98 991.58 o 1 15 -7 13283.64 13667.58 1398.22 o 3 15 -7 17150.55 16261.65 1438.84 o 5 15 -7 14928.87 13042.93 1423.39 o 7 15 -7 15223.87 16538.43 1871.46 o 9 15 -7 7208.72 7760.48 1288.15 o 11 15 -7 4356.98 4103.61 926.55 o 1 17 -7 16802.91 16171.29 1479.78 o 3 17 -7 10860.25 10542.74 1254.40 o 5 17 -7 7587.95 7102.31 1019.72 o 7 17 -7 18867.06 19738.04 2025.32 o 9 17 -7 17557.05 17604.41 2129.92 o 11 17 -7 4592.68 5123.00 1041.69 o 1 19 -7 19868.81 18735.29 1550.75 o 3 19 -7 4795.50 4812.29 812.53 o 5 19 -7 4407.99 4931.37 805.66 o 7 19 -7 12128.05 11724.75 1354.89 o 9 19 -7 15205.66 13744.50 1835.93 o 11 19 -7 8093.87 7472.01 1336.78 o 1 21 -7 23363.31 22006.35 1720.23 o 3 21 -7 786.28 970.07 420.93 o 5 21 -7 4502.88 3551.50 764.95 o 7 21 -7 13534.66 13136.05 1487.20 o 9 21 -7 9247.84 8879.79 1369.17 o 1 23 -7 21121.60 19240.87 1614.34 o 3 23 -7 1354.55 1277.62 463.80 o 5 23 -7 154.86 37.46 371.42 o 7 23 -7 10339.03 9761.88 1323.12 o 9 23 -7 6099.27 5879.91 1073.80 o 1 25 -7 22547.65 20686.67 1659.36 o 3 25 -7 968.42 1034.27 481.61 o 5 25 -7 1170.80 933.00 484.92 o 7 25 -7 6364.94 6624.05 1011.04 o 9 25 -7 6767.04 7899.95 1315.45 o 1 27 -7 16962.74 16008.75 1617.41 o 3 27 -7 1933.57 1550.76 549.29 o 5 27 -7 1973.91 2066.15 616.28 o 7 27 -7 10865.69 9722.10 1480.97 o 9 27 -7 11354.53 11041.50 1387.41 o 1 29 -7 18829.12 18985.92 1750.78 o 3 29 -7 1170.72 926.75 479.99 o 5 29 -7 130.74 -170.29 371.02 o 7 29 -7 8639.61 8367.72 1309.03 o 9 29 -7 13604.15 13125.26 1559.85 o 1 31 -7 16663.04 15279.79 1551.29 o 3 31 -7 2422.76 2430.78 625.86 o 5 31 -7 2403.44 2319.78 660.74 o 7 31 -7 6409.45 6823.18 1307.56 o 1 33 -7 16732.20 15598.11 1561.36 o 3 33 -7 2464.05 2529.67 689.19 o 5 33 -7 693.86 693.70 559.07 o 7 33 -7 6770.96 5153.94 1125.75 o 1 35 -7 7690.21 8901.07 1340.63 o 3 35 -7 2797.32 3077.79 760.92 o 5 35 -7 1723.86 851.27 511.72 o 7 35 -7 9061.68 7577.20 1268.40 o 1 37 -7 8785.19 8839.47 1343.54 o 3 37 -7 2730.53 2227.88 679.24 o 5 37 -7 3641.36 3175.98 799.60 o 1 39 -7 4008.47 4383.81 860.24 o 3 39 -7 6010.01 5269.87 1125.21 o 5 39 -7 599.77 1175.56 505.17 o 1 41 -7 1525.09 2022.60 596.66 o 3 41 -7 4054.21 4979.84 1094.16 o 1 43 -7 6259.56 5171.03 899.51 o 3 43 -7 4023.62 3102.93 822.59 o 2 0 -6 41335.91 37761.34 2881.20 o 6 0 -6 49766.57 50767.60 4158.96 o 10 0 -6 7609.12 8215.12 2071.28 o 0 2 -6 42157.66 45416.31 3173.50 o 2 2 -6 9347.47 10181.51 907.06 o 4 2 -6 90599.89 90229.88 4423.98 o 6 2 -6 2069.58 5711.70 831.47 o 8 2 -6 723.44 1167.19 436.38 o 10 2 -6 169.29 1792.59 558.81 o 12 2 -6 29885.19 32825.61 2996.10 o 2 4 -6 26119.75 27119.12 1559.42 o 4 4 -6 6041.33 8544.76 918.04 o 6 4 -6 35263.39 35068.20 2264.69 o 8 4 -6 447.78 559.38 346.68 o 10 4 -6 7821.53 9267.78 1573.83 o 12 4 -6 655.95 4169.74 893.19 o 0 6 -6 137.40 653.55 322.59 o 2 6 -6 14433.46 13756.09 1164.32 o 4 6 -6 42905.27 41648.50 2365.19 o 6 6 -6 1439.05 2714.95 547.17 o 8 6 -6 5632.10 6351.61 1080.94 o 10 6 -6 308.07 905.33 405.72 o 12 6 -6 18456.18 20218.10 2313.99 o 2 8 -6 28282.37 27033.83 1686.22 o 4 8 -6 343.54 1259.84 373.94 o 6 8 -6 31649.70 31899.39 1936.97 o 8 8 -6 1698.45 2327.95 588.24 o 10 8 -6 6434.33 7235.47 1386.94 o 12 8 -6 2045.23 3238.07 711.39 o 0 10 -6 10042.84 10684.43 1268.84 o 2 10 -6 8336.38 8658.66 981.36 o 4 10 -6 38948.60 37779.58 2384.05 o 6 10 -6 11866.43 12861.80 1164.88 o 8 10 -6 13353.55 14136.78 1761.06 o 10 10 -6 234.98 914.04 411.99 o 12 10 -6 14143.41 14751.52 1967.31 o 2 12 -6 28353.24 28517.38 1783.36 o 4 12 -6 310.31 779.45 335.18 o 6 12 -6 26957.33 26298.89 1940.51 o 8 12 -6 1040.50 1270.55 434.00 o 10 12 -6 10068.24 10933.64 1738.32 o 12 12 -6 2098.25 2285.92 621.32 o 0 14 -6 25742.39 24975.01 2476.41 o 2 14 -6 19070.24 17245.35 1281.79 o 4 14 -6 42474.20 40462.68 2376.39 o 6 14 -6 8342.95 8657.83 1161.23 o 8 14 -6 27130.86 25316.43 1951.35 o 10 14 -6 1360.80 1725.11 455.83 o 12 14 -6 5859.31 6445.20 1254.51 o 2 16 -6 25410.24 23904.64 1589.40 o 4 16 -6 490.83 653.28 338.03 o 6 16 -6 13548.53 13927.35 1544.32 o 8 16 -6 3197.19 3919.15 706.03 o 10 16 -6 16202.04 18324.11 2039.89 o 12 16 -6 774.22 1091.58 439.53 o 0 18 -6 18286.09 17696.67 2024.16 o 2 18 -6 3263.04 3019.69 553.41 o 4 18 -6 21846.39 20467.42 1453.94 o 6 18 -6 4807.02 5168.87 849.54 o 8 18 -6 34421.92 33649.25 2393.38 o 10 18 -6 10127.13 10093.99 1481.45 o 12 18 -6 3411.04 3272.83 722.18 o 2 20 -6 35305.79 31754.02 2141.59 o 4 20 -6 760.40 612.31 317.59 o 6 20 -6 14409.25 14411.74 1486.68 o 8 20 -6 2439.86 2777.14 660.67 o 10 20 -6 14855.35 16045.28 1636.91 o 12 20 -6 1019.21 903.85 452.31 o 0 22 -6 58115.01 51854.38 4465.07 o 2 22 -6 156.47 225.79 321.84 o 4 22 -6 3663.01 3740.69 728.28 o 6 22 -6 4520.70 3262.89 783.83 o 8 22 -6 18315.41 17697.28 2015.85 o 10 22 -6 4915.75 5643.74 985.56 o 12 22 -6 7058.45 7955.65 1386.68 o 2 24 -6 26719.88 23567.91 1747.75 o 4 24 -6 1294.25 1171.24 468.84 o 6 24 -6 10037.05 9679.40 1439.25 o 8 24 -6 29.67 17.73 354.77 o 10 24 -6 14277.07 14773.50 1936.73 o 0 26 -6 57669.48 52798.32 4605.02 o 2 26 -6 1648.20 1447.26 469.40 o 4 26 -6 1708.39 1924.39 570.86 o 6 26 -6 984.19 616.47 388.65 o 8 26 -6 18686.75 17768.83 2069.54 o 10 26 -6 237.48 643.54 494.53 o 2 28 -6 12638.30 12020.21 1426.36 o 4 28 -6 556.88 678.66 485.64 o 6 28 -6 5482.59 5372.26 982.52 o 8 28 -6 323.41 660.21 443.88 o 10 28 -6 15085.07 13044.34 1634.51 o 0 30 -6 48453.89 45312.71 4131.06 o 2 30 -6 562.11 833.82 450.53 o 4 30 -6 2996.97 3347.97 907.68 o 6 30 -6 1787.26 1311.31 494.64 o 8 30 -6 24548.94 24600.53 2244.93 o 10 30 -6 319.00 534.97 391.14 o 2 32 -6 19800.86 18548.99 1924.09 o 4 32 -6 164.23 -122.82 412.82 o 6 32 -6 9139.23 8405.69 1308.67 o 8 32 -6 207.09 345.10 399.02 o 10 32 -6 13293.48 11757.04 1533.86 o 0 34 -6 45022.20 42738.76 5245.35 o 2 34 -6 291.30 411.58 510.93 o 4 34 -6 4182.33 3667.97 838.56 o 6 34 -6 1312.71 762.62 486.78 o 8 34 -6 16122.41 15913.58 1635.52 o 2 36 -6 14716.46 13708.72 1614.53 o 4 36 -6 7.55 -249.53 352.41 o 6 36 -6 8399.91 7844.05 1231.27 o 8 36 -6 939.24 886.80 430.14 o 0 38 -6 7252.20 6991.66 1918.69 o 2 38 -6 1361.16 1615.70 547.53 o 4 38 -6 4138.07 4311.02 856.26 o 6 38 -6 3265.77 3103.69 695.56 o 8 38 -6 12683.29 11892.36 1391.38 o 2 40 -6 5205.26 5327.93 1147.54 o 4 40 -6 717.23 1006.43 457.83 o 6 40 -6 4786.86 4683.72 884.71 o 8 40 -6 413.91 37.99 505.52 o 0 42 -6 5361.91 5753.35 1733.41 o 2 42 -6 7791.50 6585.73 1313.66 o 4 42 -6 5548.68 4948.33 884.72 o 6 42 -6 751.02 639.71 478.17 o 2 44 -6 6075.57 6584.33 1269.64 o 4 44 -6 827.03 520.49 472.91 o 6 44 -6 7934.53 7602.79 1236.48 o 0 46 -6 12558.80 12150.99 2705.09 o 2 46 -6 3052.60 2019.06 706.17 o 4 46 -6 7873.55 6658.24 1076.70 o 2 48 -6 6562.07 6170.27 1164.06 o 1 1 -5 93801.78 104356.27 4644.62 o 3 1 -5 9115.99 10100.17 770.10 o 5 1 -5 1491.80 2424.74 414.13 o 7 1 -5 23514.89 27065.94 1662.03 o 9 1 -5 23813.03 25698.51 2364.78 o 11 1 -5 4120.57 5573.28 1118.87 o 13 1 -5 1145.63 2011.61 585.54 o 1 3 -5 59838.48 64496.14 3078.54 o 3 3 -5 3115.44 3702.73 501.12 o 5 3 -5 8593.97 8861.70 744.51 o 7 3 -5 30788.02 33550.08 1946.48 o 9 3 -5 27953.88 32222.76 2393.33 o 11 3 -5 6672.95 8134.86 1426.22 o 13 3 -5 1945.41 3226.21 771.20 o 1 5 -5 53993.18 55762.52 2710.81 o 3 5 -5 10783.98 11495.71 841.89 o 5 5 -5 5706.96 6444.08 774.09 o 7 5 -5 31620.91 34480.04 2035.52 o 9 5 -5 39076.82 41181.43 2912.16 o 11 5 -5 4566.35 6383.33 1188.39 o 13 5 -5 1292.59 1842.49 562.50 o 1 7 -5 30065.28 30144.98 1647.39 o 3 7 -5 21913.95 21662.46 1289.77 o 5 7 -5 12294.22 13068.77 1126.64 o 7 7 -5 26150.43 27398.86 1700.86 o 9 7 -5 27805.98 30509.63 2146.62 o 11 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