data_2240261 _cell_angle_alpha 90.000 _cell_angle_beta 111.599 _cell_angle_gamma 90.000 _cell_length_a 20.8082 _cell_length_b 7.2521 _cell_length_c 24.3858 _exptl_crystal_F_000 2144.00 _reflns_d_resolution_high 0.7563 _cod_data_source_file wm5089Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' IP1488 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 781.66 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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' 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 4 0 0 422924.44 381416.75 12461.62 o 6 0 0 11518.32 12979.81 554.74 o 8 0 0 98060.09 107487.41 3033.23 o 10 0 0 20306.30 20381.41 611.48 o 12 0 0 8367.27 9141.75 461.05 o 14 0 0 117942.67 122122.04 3220.28 o 16 0 0 31727.16 32610.75 604.52 o 18 0 0 66452.22 65532.08 2404.97 o 20 0 0 25498.10 25723.42 580.69 o 22 0 0 23877.07 23259.86 1156.34 o 24 0 0 4488.24 4152.48 598.21 o 1 1 0 6330.04 6115.83 735.64 o 3 1 0 723.76 885.55 335.74 o 5 1 0 4954.64 4973.84 354.15 o 7 1 0 1268.84 1268.81 323.50 o 9 1 0 2250.99 1621.33 338.61 o 11 1 0 38398.48 40213.05 515.82 o 13 1 0 1559.75 2037.33 264.72 o 15 1 0 17518.92 18334.21 379.49 o 17 1 0 1998.35 2499.04 346.57 o 19 1 0 193.15 434.26 393.90 o 21 1 0 209.09 368.14 394.17 o 23 1 0 2697.73 2442.45 480.36 o 25 1 0 953.93 807.99 502.34 o 0 2 0 22305.76 24476.11 2024.46 o 2 2 0 13038.10 13337.23 564.09 o 4 2 0 36675.99 38118.41 765.20 o 6 2 0 95606.14 97284.96 1805.39 o 8 2 0 244069.81 239629.02 6408.43 o 10 2 0 50373.82 52345.14 1058.69 o 12 2 0 153401.50 153925.28 4077.20 o 14 2 0 10411.09 11589.26 484.97 o 16 2 0 37604.23 38851.24 1763.63 o 18 2 0 20790.46 21881.91 891.29 o 20 2 0 373.03 577.42 354.18 o 22 2 0 28093.73 28008.87 1900.40 o 24 2 0 9.79 98.31 489.48 o 1 3 0 2301.28 2282.02 501.56 o 3 3 0 18769.93 18947.09 724.03 o 5 3 0 474.90 502.66 366.34 o 7 3 0 10704.37 12289.34 474.42 o 9 3 0 4048.72 4033.91 353.53 o 11 3 0 14037.86 14792.69 647.10 o 13 3 0 196.92 286.36 439.96 o 15 3 0 5590.38 6233.46 394.21 o 17 3 0 402.98 365.38 424.83 o 19 3 0 130.92 192.33 414.70 o 21 3 0 459.93 590.45 418.35 o 23 3 0 71.86 355.72 428.48 o 0 4 0 157765.11 160146.34 2313.53 o 2 4 0 143.77 324.37 483.69 o 4 4 0 169391.16 156756.89 10269.98 o 6 4 0 236.45 403.31 448.84 o 8 4 0 60510.84 59882.98 3518.72 o 10 4 0 26639.52 26811.78 1829.60 o 12 4 0 22815.24 22772.44 1442.22 o 14 4 0 31479.91 31468.17 2693.39 o 16 4 0 12575.51 12701.02 1111.26 o 18 4 0 27016.78 28048.93 2495.93 o 20 4 0 7333.81 8569.99 1022.65 o 22 4 0 9519.71 9174.01 962.67 o 1 5 0 4251.24 4222.56 643.30 o 3 5 0 186.45 892.28 693.40 o 5 5 0 76.64 66.57 716.88 o 7 5 0 1714.33 1735.16 574.53 o 9 5 0 81.61 128.67 448.51 o 11 5 0 184.48 280.14 401.72 o 13 5 0 104.70 165.84 524.58 o 15 5 0 68.29 154.30 507.06 o 17 5 0 1113.23 1241.31 532.77 o 19 5 0 1220.69 1002.21 603.34 o 21 5 0 323.24 395.20 553.22 o 0 6 0 50123.90 51247.62 3851.50 o 2 6 0 72.55 262.44 1085.47 o 4 6 0 58208.33 61249.55 8874.15 o 6 6 0 3041.36 2507.14 753.30 o 8 6 0 38029.12 33288.30 1538.82 o 10 6 0 10164.13 9314.31 1365.00 o 12 6 0 15747.40 15265.29 1467.30 o 14 6 0 19916.77 17138.65 2609.19 o 16 6 0 6739.41 6726.97 861.09 o 18 6 0 13434.57 12521.50 1533.83 o 1 7 0 1188.25 1279.69 1506.94 o 3 7 0 2173.93 2449.73 1361.48 o 5 7 0 0.38 73.80 1292.78 o 7 7 0 1345.73 1355.50 1075.51 o 9 7 0 196.25 355.02 887.66 o 11 7 0 109.10 0.00 840.99 o 13 7 0 594.04 295.67 986.87 o 15 7 0 921.45 1240.92 1053.50 o 17 7 0 2014.51 2266.39 1025.96 o 2 8 0 986.41 1092.31 2294.11 o 4 8 0 21231.43 19130.49 2778.08 o 6 8 0 8836.78 8251.10 1450.75 o 8 8 0 21792.24 21992.53 1672.08 o 10 8 0 6960.25 4990.57 1811.25 o 12 8 0 10268.02 8218.42 1101.01 o 5 9 0 1048.27 912.38 1908.58 o 7 9 0 526.72 1079.04 1833.67 o -25 1 1 93.32 153.38 444.26 o -23 1 1 28187.33 28228.95 536.81 o -21 1 1 381.57 333.85 413.20 o -19 1 1 45625.02 47567.00 1422.80 o -17 1 1 27542.35 28503.91 684.28 o -15 1 1 42830.24 44845.98 480.46 o -13 1 1 55779.80 57376.57 821.53 o -11 1 1 85858.65 89272.89 642.06 o -9 1 1 173437.56 178441.91 3314.29 o -7 1 1 96724.13 100625.70 1678.01 o -5 1 1 160793.27 164782.80 3481.32 o -3 1 1 41688.64 43747.54 715.25 o 1 1 1 1499.83 2306.26 570.51 o 3 1 1 404657.53 396487.34 2442.50 o 5 1 1 9197.50 9464.24 388.42 o 7 1 1 250335.16 260001.22 4212.56 o 9 1 1 39286.59 42266.23 1244.47 o 11 1 1 126925.55 131602.25 2608.33 o 13 1 1 23552.03 24317.47 574.30 o 15 1 1 28869.91 30211.74 945.86 o 17 1 1 11206.11 12055.45 415.09 o 19 1 1 14447.12 15280.20 694.97 o 21 1 1 32362.12 33014.00 1130.54 o 23 1 1 4229.41 4136.37 435.47 o 25 1 1 13739.74 13398.53 459.55 o -24 2 1 74.94 73.82 516.99 o -22 2 1 814.79 571.44 390.14 o -20 2 1 312.41 301.85 398.91 o -18 2 1 766.08 743.18 369.34 o -16 2 1 2129.51 2178.75 370.68 o -14 2 1 53.34 82.92 309.23 o -12 2 1 3805.43 4191.72 315.39 o -10 2 1 31901.24 34350.05 502.89 o -8 2 1 975.67 1310.80 301.69 o -6 2 1 1451.82 1580.33 311.52 o -4 2 1 185.07 447.41 313.30 o -2 2 1 458.53 630.99 351.99 o 0 2 1 1556.37 1679.96 629.42 o 2 2 1 203428.84 193042.75 10027.53 o 4 2 1 8237.95 8002.76 452.66 o 6 2 1 75.96 379.56 396.42 o 8 2 1 361.18 287.28 342.93 o 10 2 1 8213.04 8515.88 376.97 o 12 2 1 1324.52 1665.95 272.17 o 14 2 1 131.29 229.97 320.84 o 16 2 1 3925.30 4106.62 414.39 o 18 2 1 0.86 249.27 385.93 o 20 2 1 304.60 411.85 419.08 o 22 2 1 327.14 625.17 446.82 o 24 2 1 17.09 76.55 482.04 o -23 3 1 9814.49 10626.25 884.88 o -21 3 1 6737.39 6941.08 443.08 o -19 3 1 48566.52 49875.23 3261.42 o -17 3 1 7231.22 7460.36 610.34 o -15 3 1 48621.52 49959.16 2530.55 o -13 3 1 13067.70 13746.68 446.25 o -11 3 1 37924.84 37719.62 1913.23 o -9 3 1 44310.55 45257.08 1135.48 o -7 3 1 1621.29 1806.83 308.97 o -5 3 1 165336.91 163137.56 3420.84 o -3 3 1 14498.46 15516.69 588.36 o -1 3 1 233714.75 221596.30 10173.90 o 1 3 1 18902.96 21699.51 2084.17 o 3 3 1 158159.80 150776.17 10107.98 o 5 3 1 3269.39 3824.44 400.93 o 7 3 1 53953.18 54960.39 1707.07 o 9 3 1 14729.12 14371.84 714.63 o 11 3 1 68436.89 66206.29 3420.13 o 13 3 1 62648.18 62877.96 3570.15 o 15 3 1 49762.09 51123.08 2996.14 o 17 3 1 44053.20 45579.77 3070.51 o 19 3 1 21706.39 23265.84 1352.61 o 21 3 1 12873.93 13637.83 1191.47 o 23 3 1 2658.77 3033.17 569.23 o -22 4 1 2976.28 2867.45 530.56 o -20 4 1 1065.81 807.25 466.66 o -18 4 1 6166.60 5883.43 494.51 o -16 4 1 39.87 508.13 463.27 o -14 4 1 4156.98 4117.90 459.62 o -12 4 1 5902.69 5624.98 491.38 o -10 4 1 6187.18 6414.73 497.08 o -8 4 1 9621.31 9235.36 443.34 o -6 4 1 4699.55 4455.01 411.56 o -4 4 1 36365.07 33713.31 1338.93 o -2 4 1 15627.16 15298.55 643.36 o 0 4 1 46.46 497.09 584.88 o 2 4 1 22307.57 23693.64 2304.29 o 4 4 1 8354.40 7682.67 632.01 o 6 4 1 10480.46 10304.69 568.17 o 8 4 1 11524.62 11303.90 616.89 o 10 4 1 865.92 960.30 438.77 o 12 4 1 1708.17 1684.74 411.50 o 14 4 1 2944.39 2847.93 406.68 o 16 4 1 5969.42 6360.74 590.11 o 18 4 1 2309.31 2782.31 557.31 o 20 4 1 1888.57 1725.71 503.37 o 22 4 1 2559.36 2705.76 584.93 o -21 5 1 29.08 185.74 626.96 o -19 5 1 6517.21 6425.61 606.38 o -17 5 1 4901.23 5612.41 682.43 o -15 5 1 12212.98 11542.69 1343.20 o -13 5 1 50553.08 51488.30 4969.34 o -11 5 1 30878.34 29432.87 2509.46 o -9 5 1 71321.12 68764.96 4562.45 o -7 5 1 56454.11 51843.98 2849.39 o -5 5 1 64371.85 60030.56 3915.07 o -3 5 1 9876.61 9178.24 661.66 o -1 5 1 32761.38 33270.60 1494.36 o 1 5 1 10372.15 10461.62 839.56 o 3 5 1 64499.45 67632.65 8887.97 o 5 5 1 23213.03 20333.54 864.83 o 7 5 1 112641.25 100534.83 4094.32 o 9 5 1 4965.68 4650.29 595.16 o 11 5 1 50773.76 48613.41 4589.09 o 13 5 1 310.04 205.58 511.58 o 15 5 1 12562.24 12617.24 1151.30 o 17 5 1 9331.25 9200.23 1161.27 o 19 5 1 1238.90 1448.14 685.38 o 21 5 1 14270.68 14024.91 2147.02 o -20 6 1 123.85 50.98 797.27 o -18 6 1 2.05 32.44 779.36 o -16 6 1 6157.67 6595.59 874.19 o -14 6 1 3120.68 3074.41 637.74 o -12 6 1 4439.25 4034.57 718.22 o -10 6 1 8246.52 8160.79 803.42 o -8 6 1 32.29 97.53 732.20 o -6 6 1 2959.88 2418.77 750.61 o -4 6 1 5239.15 5998.77 1074.41 o -2 6 1 2425.11 3190.58 1016.44 o 0 6 1 81.44 120.88 1064.66 o 2 6 1 8178.92 7880.35 1070.00 o 4 6 1 7293.72 6892.66 984.14 o 6 6 1 1917.46 1342.10 753.29 o 8 6 1 8061.29 6675.52 808.92 o 10 6 1 8068.12 6944.89 786.69 o 12 6 1 48.01 123.72 703.28 o 14 6 1 6214.88 6001.02 827.89 o 16 6 1 2294.53 2058.54 546.70 o 18 6 1 1096.94 1215.58 684.54 o -17 7 1 1804.99 1800.50 1044.23 o -15 7 1 24037.79 20139.45 4052.83 o -13 7 1 916.14 968.42 990.78 o -11 7 1 7090.09 6033.51 1057.65 o -9 7 1 11087.99 9541.29 942.74 o -7 7 1 592.43 346.31 1068.30 o -5 7 1 41549.96 43233.45 6142.47 o -3 7 1 763.50 766.11 1290.51 o 1 7 1 6735.11 7449.60 1307.52 o 3 7 1 46074.48 45185.08 4799.57 o 5 7 1 287.61 202.65 1147.63 o 7 7 1 17470.02 17395.78 2826.94 o 9 7 1 5148.57 3801.03 773.79 o 11 7 1 9878.04 7756.37 1069.67 o 13 7 1 17645.72 14652.57 1081.44 o 15 7 1 11628.16 10911.93 1092.15 o 17 7 1 14509.84 12174.71 1026.81 o -14 8 1 266.10 0.00 1333.37 o -12 8 1 365.06 265.43 1248.28 o -10 8 1 129.10 0.00 1777.69 o -8 8 1 1241.40 782.55 1413.42 o -6 8 1 132.44 0.00 1417.90 o -4 8 1 3858.40 3669.08 1679.61 o 2 8 1 5654.93 5484.69 1603.56 o 4 8 1 20.77 58.46 1370.03 o 6 8 1 984.29 935.34 1495.56 o 8 8 1 1081.64 805.44 2104.41 o 10 8 1 2.02 0.00 1801.38 o 12 8 1 193.61 0.00 1782.63 o -7 9 1 6605.37 5626.73 2247.45 o -5 9 1 7838.64 7059.24 2185.61 o 3 9 1 14679.02 13342.05 2996.71 o 5 9 1 1722.38 1401.27 2203.66 o 7 9 1 17347.51 16084.15 2211.58 o -26 0 2 461.01 533.57 598.92 o -24 0 2 26743.13 27777.01 787.29 o -22 0 2 596.73 950.10 671.89 o -20 0 2 94592.14 96878.23 4876.56 o -18 0 2 1150.43 1451.08 523.19 o -16 0 2 114606.98 121003.38 4846.95 o -14 0 2 8334.60 8976.09 430.03 o -12 0 2 66566.03 68794.99 2173.01 o -10 0 2 62043.45 62907.32 1474.67 o -8 0 2 9040.27 10241.20 627.77 o -6 0 2 326885.88 311347.38 4551.82 o -4 0 2 106517.09 108059.81 1293.47 o 2 0 2 318284.19 299889.00 7812.08 o 4 0 2 31715.87 31818.17 856.70 o 6 0 2 18336.73 20102.73 733.90 o 8 0 2 34715.55 35750.68 763.21 o 10 0 2 76863.05 76915.02 840.30 o 12 0 2 96364.10 99364.84 2386.71 o 14 0 2 102758.81 107532.76 1950.43 o 16 0 2 19359.81 21266.64 636.94 o 18 0 2 69759.88 71078.40 774.35 o 20 0 2 12285.96 11873.64 523.49 o 22 0 2 9081.95 9993.22 906.61 o 24 0 2 6270.54 5491.67 668.66 o -25 1 2 2248.84 2238.25 442.01 o -23 1 2 2893.69 3250.48 470.51 o -21 1 2 231.53 364.46 331.27 o -19 1 2 7288.50 7927.40 355.47 o -17 1 2 7896.08 8570.08 377.23 o -15 1 2 4991.03 5049.18 375.35 o -13 1 2 3330.79 4022.77 296.41 o -11 1 2 13487.58 13721.13 348.10 o -9 1 2 26627.87 28524.44 457.16 o -7 1 2 992.39 1080.86 351.58 o -5 1 2 219008.34 216638.08 3168.53 o -3 1 2 7302.69 7359.75 382.54 o -1 1 2 9897.41 9720.73 479.48 o 1 1 2 44541.13 44262.70 1129.51 o 3 1 2 34343.41 34757.85 649.02 o 5 1 2 1966.10 2238.84 295.84 o 7 1 2 20594.02 21683.71 422.52 o 9 1 2 18866.97 17929.56 391.61 o 11 1 2 229.20 250.42 287.44 o 13 1 2 1278.28 1301.61 326.69 o 15 1 2 7345.06 7739.18 362.39 o 17 1 2 3327.95 3851.59 282.84 o 19 1 2 3731.60 3650.36 364.01 o 21 1 2 3018.84 3505.78 491.36 o 23 1 2 1588.60 1711.04 431.49 o -24 2 2 12876.25 13950.91 760.36 o -22 2 2 198.22 147.03 398.51 o -20 2 2 15375.79 16337.41 617.89 o -18 2 2 9529.85 10161.31 566.03 o -16 2 2 34181.73 34964.99 1233.79 o -14 2 2 57220.67 58131.58 1046.30 o -12 2 2 141832.61 141905.16 2183.68 o -10 2 2 107604.07 108485.09 1908.81 o -8 2 2 127372.95 125571.68 1284.93 o -6 2 2 74427.32 80559.85 1602.78 o -4 2 2 44615.98 43168.19 923.82 o -2 2 2 68542.21 67856.90 933.68 o 0 2 2 210.94 984.22 570.88 o 2 2 2 610987.69 536110.50 24421.31 o 4 2 2 4166.57 4426.51 459.24 o 6 2 2 399493.69 406714.78 9121.62 o 8 2 2 871.60 847.68 338.81 o 10 2 2 214688.72 217352.05 9260.24 o 12 2 2 2081.13 2362.63 259.94 o 14 2 2 24251.82 26726.95 1314.57 o 16 2 2 6411.77 6746.00 378.49 o 18 2 2 7524.98 7996.51 492.38 o 20 2 2 27175.88 28897.02 816.64 o 22 2 2 5592.22 5661.37 507.19 o 24 2 2 17020.09 17545.03 682.29 o -23 3 2 74.08 74.55 519.75 o -21 3 2 2106.39 2264.21 415.00 o -19 3 2 170.05 327.42 342.16 o -17 3 2 9834.00 10617.72 511.27 o -15 3 2 368.46 456.18 345.58 o -13 3 2 550.37 768.23 427.19 o -11 3 2 14014.14 14040.40 454.76 o -9 3 2 2243.01 2512.50 331.66 o -7 3 2 5693.38 6711.39 360.55 o -5 3 2 10892.05 11023.36 448.40 o -3 3 2 2847.68 2936.54 417.17 o -1 3 2 643.37 738.85 458.44 o 1 3 2 9780.74 10809.36 1170.16 o 3 3 2 28804.95 28517.67 2020.51 o 5 3 2 12216.10 14110.66 569.69 o 7 3 2 3982.61 4117.36 407.18 o 9 3 2 11615.56 11972.15 530.13 o 11 3 2 247.04 328.06 367.24 o 13 3 2 301.73 971.43 384.98 o 15 3 2 4465.53 4114.04 440.09 o 17 3 2 71.19 858.32 496.58 o 19 3 2 307.47 411.10 470.07 o 21 3 2 479.15 306.75 447.84 o 23 3 2 75.25 180.33 527.01 o -22 4 2 981.22 818.18 596.00 o -20 4 2 28719.28 29660.64 2831.58 o -18 4 2 2436.98 2691.81 396.07 o -16 4 2 39886.53 40721.86 2991.58 o -14 4 2 7122.24 7241.36 463.63 o -12 4 2 18531.55 19327.28 860.09 o -10 4 2 32443.92 32655.26 1249.03 o -8 4 2 29482.48 29236.19 824.33 o -6 4 2 135070.38 130168.92 4862.35 o -4 4 2 20098.31 20157.99 614.68 o -2 4 2 143951.45 140839.70 6098.13 o 0 4 2 11672.79 12197.71 808.27 o 2 4 2 87949.88 94638.58 8660.45 o 4 4 2 2170.06 2167.64 569.97 o 6 4 2 41190.90 39569.63 2756.08 o 8 4 2 9665.33 9000.73 678.01 o 10 4 2 47384.38 47097.48 3002.83 o 12 4 2 14843.10 14742.30 1053.85 o 14 4 2 43091.28 43401.15 3300.31 o 16 4 2 25719.89 25364.71 2283.22 o 18 4 2 27375.68 27826.51 2778.30 o 20 4 2 12705.36 12488.20 1665.90 o 22 4 2 3561.85 3679.98 533.08 o -21 5 2 18.20 285.57 562.46 o -19 5 2 920.76 920.50 592.23 o -17 5 2 439.33 633.15 625.64 o -15 5 2 1778.76 1543.61 477.55 o -13 5 2 214.39 325.23 586.11 o -11 5 2 29.90 30.73 431.64 o -9 5 2 4758.54 4756.68 590.86 o -7 5 2 414.16 380.71 578.21 o -5 5 2 2833.22 3067.66 658.68 o -3 5 2 66.16 114.44 425.64 o -1 5 2 150.91 274.07 516.45 o 1 5 2 3528.93 3678.49 813.25 o 3 5 2 232.01 400.19 763.18 o 5 5 2 398.12 401.81 743.96 o 7 5 2 252.20 603.05 573.28 o 9 5 2 6232.09 5805.65 566.95 o 11 5 2 192.53 55.81 445.62 o 13 5 2 364.57 494.91 520.05 o 15 5 2 788.40 738.10 439.13 o 17 5 2 2493.48 2405.15 503.54 o 19 5 2 343.84 567.58 688.72 o 21 5 2 898.65 1417.08 764.29 o -20 6 2 11386.61 10250.84 1752.23 o -18 6 2 1854.97 1997.42 758.37 o -16 6 2 20359.70 18082.78 2712.34 o -14 6 2 6187.98 6288.84 645.91 o -12 6 2 14399.86 12988.00 1310.86 o -10 6 2 10924.65 11257.43 811.51 o -8 6 2 24204.01 21366.85 2610.90 o -6 6 2 43608.22 38977.65 1768.81 o -4 6 2 14414.36 16047.35 1417.14 o -2 6 2 72194.45 76592.70 3516.01 o 0 6 2 1963.35 2079.08 1063.12 o 2 6 2 48586.37 49825.40 2330.45 o 4 6 2 4.53 79.91 917.42 o 6 6 2 48441.46 48158.61 6643.40 o 8 6 2 1428.99 1451.56 874.79 o 10 6 2 34123.15 29072.59 1107.97 o 12 6 2 6046.31 4172.04 1207.74 o 14 6 2 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