data_2240535 _cell_angle_alpha 90.000 _cell_angle_beta 109.629 _cell_angle_gamma 90.000 _cell_length_a 13.2383 _cell_length_b 9.6131 _cell_length_c 14.4856 _exptl_crystal_F_000 792.00 _reflns_d_resolution_high 0.8336 _[local]_cod_data_source_file wm5139Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' shelx in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 362.75 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 131584.22 132635.67 4549.46 o 4 0 0 561.94 485.66 21.10 o 6 0 0 568.55 597.50 26.71 o 8 0 0 7516.42 7335.31 165.85 o 10 0 0 13073.85 13400.27 313.99 o 12 0 0 8024.28 8231.61 287.60 o 14 0 0 2833.59 2907.85 173.25 o 2 1 0 196.58 192.48 9.13 o 3 1 0 26181.57 26739.33 560.73 o 4 1 0 188.17 201.89 15.21 o 5 1 0 35954.53 36011.39 683.42 o 6 1 0 278.85 264.35 15.14 o 7 1 0 26244.88 27376.56 354.81 o 8 1 0 455.69 455.36 22.69 o 9 1 0 8719.00 9018.39 140.52 o 10 1 0 307.23 269.84 35.76 o 11 1 0 304.40 249.18 31.32 o 12 1 0 9.98 19.29 34.18 o 13 1 0 1109.37 913.12 47.39 o 14 1 0 34.69 88.36 45.89 o 0 2 0 76878.12 76073.62 2433.81 o 1 2 0 5855.15 5881.67 88.63 o 2 2 0 44266.06 41101.19 1260.29 o 3 2 0 352.76 321.12 15.60 o 4 2 0 10849.72 11320.98 149.11 o 5 2 0 0.18 16.67 10.87 o 6 2 0 38.03 54.24 13.31 o 7 2 0 1.83 30.89 16.44 o 8 2 0 8848.16 9182.52 122.97 o 9 2 0 177.55 128.08 22.61 o 10 2 0 13296.37 13729.20 263.57 o 11 2 0 565.47 446.78 48.94 o 12 2 0 8162.83 8692.08 193.13 o 13 2 0 250.35 175.74 55.03 o 14 2 0 3076.77 2986.41 130.73 o 1 3 0 2203.64 2117.31 69.32 o 2 3 0 306.91 312.83 18.51 o 3 3 0 18162.57 17808.94 270.85 o 4 3 0 308.35 327.81 27.31 o 5 3 0 29252.78 29849.27 481.59 o 6 3 0 820.41 796.11 41.15 o 7 3 0 20337.66 21046.80 276.51 o 8 3 0 289.06 287.27 29.95 o 9 3 0 5992.63 6167.34 133.62 o 10 3 0 39.32 -13.67 31.06 o 11 3 0 264.92 238.02 33.55 o 12 3 0 4.60 -37.07 37.07 o 13 3 0 532.94 476.08 46.78 o 14 3 0 67.00 43.85 59.32 o 0 4 0 37922.95 41115.76 1711.37 o 1 4 0 1140.11 1147.31 41.01 o 2 4 0 24770.39 25862.78 612.58 o 3 4 0 2590.05 2527.69 53.59 o 4 4 0 6923.17 7165.16 108.20 o 5 4 0 12.79 4.92 19.45 o 6 4 0 101.81 103.92 19.15 o 7 4 0 1293.52 1231.28 32.41 o 8 4 0 3248.12 3089.62 57.52 o 9 4 0 383.00 395.83 31.48 o 10 4 0 7977.26 8242.23 189.41 o 11 4 0 78.33 35.73 35.71 o 12 4 0 6556.35 7078.05 189.47 o 13 4 0 79.64 90.12 122.54 o 14 4 0 2400.00 2300.12 175.59 o 1 5 0 2988.53 3042.62 73.92 o 2 5 0 275.21 194.61 25.30 o 3 5 0 18449.85 18158.70 438.93 o 4 5 0 505.33 505.79 28.90 o 5 5 0 21746.92 22634.30 323.65 o 6 5 0 729.34 741.03 30.57 o 7 5 0 11336.35 11987.54 173.25 o 8 5 0 796.23 724.12 34.89 o 9 5 0 3389.35 3361.11 117.67 o 10 5 0 373.58 331.76 49.81 o 11 5 0 235.20 230.47 41.76 o 12 5 0 1.34 26.27 59.56 o 13 5 0 400.31 390.95 79.59 o 0 6 0 16636.59 17414.70 676.15 o 1 6 0 1770.93 1725.00 48.25 o 2 6 0 11944.66 12710.88 646.25 o 3 6 0 122.82 117.35 42.44 o 4 6 0 3402.66 3302.87 71.51 o 5 6 0 418.53 426.82 60.28 o 6 6 0 0.72 -29.95 29.95 o 7 6 0 547.86 535.43 43.20 o 8 6 0 2484.02 2460.12 80.67 o 9 6 0 395.70 405.88 57.40 o 10 6 0 5210.90 5089.57 143.34 o 11 6 0 502.15 448.38 50.83 o 12 6 0 4011.89 3705.91 174.71 o 1 7 0 343.51 285.97 32.52 o 2 7 0 989.16 935.37 52.88 o 3 7 0 5795.74 5639.50 154.47 o 4 7 0 1773.72 1765.51 89.26 o 5 7 0 14381.16 14866.66 391.61 o 6 7 0 1273.27 1197.51 62.54 o 7 7 0 9753.74 10014.14 270.91 o 8 7 0 484.66 432.83 62.02 o 9 7 0 2938.93 2760.59 136.77 o 10 7 0 37.11 97.00 49.66 o 11 7 0 289.39 211.46 85.21 o 0 8 0 6920.31 7369.48 396.45 o 1 8 0 2118.66 2215.59 102.77 o 2 8 0 6127.70 6227.26 154.66 o 3 8 0 860.09 864.09 50.14 o 4 8 0 2621.54 2604.51 99.83 o 5 8 0 1.43 -17.24 28.33 o 6 8 0 0.34 46.87 42.36 o 7 8 0 413.02 359.46 61.94 o 8 8 0 1359.17 1338.91 102.21 o 9 8 0 620.03 500.35 49.00 o 10 8 0 1950.22 1961.55 113.63 o 1 9 0 441.20 336.28 44.72 o 2 9 0 1055.12 976.41 69.12 o 3 9 0 3113.41 2915.91 130.80 o 4 9 0 2085.39 1991.67 76.07 o 5 9 0 4462.08 4681.73 256.50 o 6 9 0 1242.68 1328.86 106.83 o 7 9 0 2824.19 2626.65 145.63 o 8 9 0 232.07 181.45 57.63 o 9 9 0 976.80 867.34 97.33 o 0 10 0 3125.16 3155.79 251.59 o 1 10 0 494.12 389.93 109.34 o 2 10 0 2108.23 1962.88 130.16 o 3 10 0 307.40 281.29 50.58 o 4 10 0 400.25 324.83 40.58 o 5 10 0 17.18 -49.90 84.85 o 6 10 0 34.98 37.67 63.94 o 7 10 0 125.81 42.23 74.85 o 1 11 0 151.44 79.58 79.66 o 2 11 0 334.41 150.48 70.50 o 3 11 0 1057.28 947.71 124.51 o 4 11 0 418.09 362.09 78.90 o -15 0 1 936.81 822.74 102.88 o -13 0 1 2.93 39.62 54.90 o -11 0 1 2964.61 2694.91 81.94 o -9 0 1 14869.69 15754.50 295.79 o -7 0 1 31992.11 32938.05 582.94 o -5 0 1 32827.18 34308.00 725.02 o -3 0 1 9904.65 10353.39 263.06 o 3 0 1 32869.04 32459.24 638.51 o 5 0 1 38615.80 37843.53 678.24 o 7 0 1 17780.68 18164.38 320.64 o 9 0 1 1491.21 1342.11 49.16 o 11 0 1 1249.34 1222.33 134.18 o 13 0 1 3954.36 3853.30 169.47 o -15 1 1 6.94 26.34 72.26 o -14 1 1 4275.57 4231.82 141.62 o -13 1 1 161.29 126.03 44.07 o -12 1 1 7673.68 7782.06 218.22 o -11 1 1 198.56 143.17 31.76 o -10 1 1 6450.90 6514.40 99.63 o -9 1 1 18.24 36.11 30.12 o -8 1 1 737.14 735.23 27.29 o -7 1 1 8.23 26.40 15.56 o -6 1 1 1969.50 1859.72 34.15 o -5 1 1 35.44 40.19 17.06 o -4 1 1 19963.17 20163.67 248.11 o -3 1 1 272.97 265.61 16.95 o -2 1 1 101157.09 103174.62 3300.01 o 1 1 1 5218.75 5330.96 76.31 o 2 1 1 16033.53 16043.06 282.42 o 3 1 1 873.51 903.93 21.69 o 4 1 1 1965.81 1993.53 31.52 o 5 1 1 172.32 113.66 16.53 o 6 1 1 6292.41 6580.62 105.63 o 7 1 1 138.91 139.36 16.32 o 8 1 1 19057.11 19973.67 255.09 o 9 1 1 13.79 41.31 21.42 o 10 1 1 12785.52 13237.24 260.25 o 11 1 1 95.63 96.23 32.08 o 12 1 1 4828.56 4658.82 131.19 o 13 1 1 9.82 7.45 50.09 o 14 1 1 1262.06 1288.89 102.08 o -15 2 1 874.88 838.12 88.96 o -14 2 1 1.95 38.65 56.38 o -13 2 1 1.17 -18.24 43.54 o -12 2 1 7.35 36.52 37.61 o -11 2 1 2940.10 2892.73 111.95 o -10 2 1 87.82 92.78 40.06 o -9 2 1 16779.75 17521.31 231.78 o -8 2 1 923.44 931.66 41.36 o -7 2 1 33941.20 35501.52 440.45 o -6 2 1 2749.29 2692.13 47.14 o -5 2 1 28756.16 30139.32 511.26 o -4 2 1 237.75 263.62 17.15 o -3 2 1 7214.65 6923.20 115.79 o -2 2 1 2392.96 2438.67 52.87 o -1 2 1 120.48 139.17 10.15 o 0 2 1 113.91 124.98 9.29 o 1 2 1 13500.19 13439.70 240.26 o 2 2 1 70.38 72.47 10.70 o 3 2 1 41291.55 40469.19 792.21 o 4 2 1 36.49 41.44 9.34 o 5 2 1 44046.68 45574.54 819.40 o 6 2 1 65.51 42.18 16.94 o 7 2 1 20012.38 21672.34 305.47 o 8 2 1 99.28 35.24 23.45 o 9 2 1 2512.25 2458.22 53.37 o 10 2 1 39.53 17.17 37.22 o 11 2 1 362.61 288.67 43.12 o 12 2 1 7.58 -26.22 36.17 o 13 2 1 2708.61 2624.69 109.81 o 14 2 1 48.60 167.65 60.17 o -14 3 1 3988.72 3905.63 165.82 o -13 3 1 159.31 146.89 60.40 o -12 3 1 8306.58 8512.94 206.74 o -11 3 1 266.39 210.88 44.35 o -10 3 1 8082.91 8452.14 128.00 o -9 3 1 345.09 324.63 36.23 o -8 3 1 977.12 913.91 36.35 o -7 3 1 15.16 -7.27 30.23 o -6 3 1 5788.22 6074.78 94.96 o -5 3 1 725.73 733.41 21.64 o -4 3 1 32826.05 34969.07 563.17 o -3 3 1 118.85 93.86 27.56 o -2 3 1 45324.47 44149.21 1023.30 o -1 3 1 333.60 348.01 12.60 o 0 3 1 28936.04 29582.21 473.74 o 1 3 1 1880.68 1918.39 38.19 o 2 3 1 18596.87 18793.90 649.32 o 3 3 1 1563.40 1630.79 31.30 o 4 3 1 2283.38 2284.51 39.92 o 5 3 1 37.59 12.00 17.47 o 6 3 1 4580.40 4417.02 67.39 o 7 3 1 122.68 84.51 17.57 o 8 3 1 14749.75 15010.54 203.32 o 9 3 1 13.67 -23.53 23.53 o 10 3 1 13055.53 13833.45 249.91 o 11 3 1 12.07 8.48 32.68 o 12 3 1 6589.41 6839.91 191.06 o 13 3 1 6.23 44.56 42.82 o 14 3 1 1468.08 1540.62 141.12 o -14 4 1 42.06 98.67 73.55 o -13 4 1 7.91 -38.94 51.95 o -12 4 1 1.08 -33.83 47.82 o -11 4 1 1464.71 1371.24 45.75 o -10 4 1 106.04 62.06 33.00 o -9 4 1 8938.29 8815.79 152.54 o -8 4 1 769.69 676.73 45.75 o -7 4 1 18987.60 19770.31 361.22 o -6 4 1 2074.59 2061.88 45.06 o -5 4 1 17719.83 17944.01 288.56 o -4 4 1 1010.29 1002.91 38.69 o -3 4 1 7360.64 7000.46 191.62 o -2 4 1 41.01 52.54 16.30 o -1 4 1 163.24 145.46 13.67 o 0 4 1 308.05 311.80 26.54 o 1 4 1 17646.42 17883.18 592.75 o 2 4 1 904.36 887.81 19.83 o 3 4 1 33943.46 34204.45 628.14 o 4 4 1 3089.03 3315.70 67.25 o 5 4 1 26062.63 26724.04 344.45 o 6 4 1 1959.20 2134.11 47.29 o 7 4 1 10578.62 10945.88 151.82 o 8 4 1 332.67 345.06 35.91 o 9 4 1 1166.48 1127.30 37.31 o 10 4 1 3.68 -28.62 28.62 o 11 4 1 342.31 214.42 33.29 o 12 4 1 160.21 91.37 40.38 o 13 4 1 1872.88 1787.98 125.79 o -13 5 1 215.65 231.37 65.96 o -12 5 1 4971.62 4875.87 179.94 o -11 5 1 550.15 349.57 53.78 o -10 5 1 3600.43 3534.72 81.61 o -9 5 1 1392.83 1294.89 61.79 o -8 5 1 269.71 142.33 27.78 o -7 5 1 791.66 684.84 37.40 o -6 5 1 2621.17 2563.69 67.09 o -5 5 1 254.27 228.44 24.65 o -4 5 1 17373.73 17645.41 385.56 o -3 5 1 1249.03 1248.04 49.56 o -2 5 1 34233.20 34793.98 696.48 o -1 5 1 519.22 534.42 37.97 o 0 5 1 26360.34 28299.41 490.78 o 1 5 1 957.17 1036.18 81.68 o 2 5 1 7884.85 7926.30 150.79 o 3 5 1 143.55 140.21 18.38 o 4 5 1 383.93 429.96 31.96 o 5 5 1 751.27 737.49 37.26 o 6 5 1 1637.36 1450.60 39.86 o 7 5 1 863.73 913.22 33.94 o 8 5 1 7152.84 7201.33 154.30 o 9 5 1 386.61 370.20 44.98 o 10 5 1 8297.72 8711.93 308.00 o 11 5 1 237.48 278.29 48.97 o 12 5 1 4131.89 3851.62 195.39 o 13 5 1 52.35 30.56 76.42 o -13 6 1 31.58 -5.52 111.19 o -12 6 1 14.72 8.59 90.12 o -11 6 1 1784.25 1664.31 90.83 o -10 6 1 458.50 509.24 38.83 o -9 6 1 6789.06 6621.11 199.51 o -8 6 1 1183.30 1211.29 58.60 o -7 6 1 12303.96 12849.07 358.41 o -6 6 1 1378.82 1430.44 75.04 o -5 6 1 8724.56 8644.71 208.14 o -4 6 1 508.29 448.50 36.17 o -3 6 1 1555.02 1407.01 54.36 o -2 6 1 2.45 -19.65 22.65 o -1 6 1 217.65 171.67 52.17 o 0 6 1 301.68 252.58 38.61 o 1 6 1 6303.85 6318.77 141.68 o 2 6 1 701.33 654.89 29.35 o 3 6 1 16276.15 17350.47 315.97 o 4 6 1 2143.25 2019.88 57.10 o 5 6 1 13139.61 13794.95 268.29 o 6 6 1 2943.22 3100.26 88.69 o 7 6 1 5035.18 5175.78 116.09 o 8 6 1 1128.14 1023.03 41.14 o 9 6 1 1117.18 1074.03 57.96 o 10 6 1 12.57 34.15 42.79 o 11 6 1 11.48 14.81 45.48 o 12 6 1 241.98 213.41 67.15 o -12 7 1 2648.32 2729.30 159.62 o -11 7 1 480.80 593.85 98.61 o -10 7 1 2246.16 2059.49 102.86 o -9 7 1 462.88 496.06 60.08 o -8 7 1 258.84 151.31 51.38 o -7 7 1 55.08 46.13 47.92 o -6 7 1 1193.19 968.08 73.17 o -5 7 1 337.35 306.65 38.74 o -4 7 1 6610.05 6594.49 170.73 o -3 7 1 1492.59 1478.42 80.00 o -2 7 1 11135.87 11912.04 413.77 o -1 7 1 2326.23 2253.78 91.54 o 0 7 1 9408.89 9571.53 197.22 o 1 7 1 1322.08 1318.76 47.71 o 2 7 1 3604.74 3814.10 128.13 o 3 7 1 60.08 78.65 34.79 o 4 7 1 134.62 71.27 24.08 o 5 7 1 95.95 48.69 29.92 o 6 7 1 1172.17 1089.27 52.34 o 7 7 1 353.26 312.98 33.21 o 8 7 1 3637.63 3642.48 79.67 o 9 7 1 638.78 546.14 61.37 o 10 7 1 3792.01 3802.66 153.44 o 11 7 1 341.43 305.41 94.50 o -11 8 1 897.76 1192.66 171.76 o -10 8 1 58.86 -65.60 65.60 o -9 8 1 3309.73 3281.91 110.10 o -8 8 1 298.90 238.46 49.56 o -7 8 1 5671.01 5598.79 181.02 o -6 8 1 722.39 761.06 33.97 o -5 8 1 4364.13 4433.77 160.17 o -4 8 1 756.05 696.17 62.85 o -3 8 1 854.73 821.85 86.93 o -2 8 1 205.38 185.83 40.70 o -1 8 1 159.87 162.74 35.63 o 0 8 1 73.26 45.24 33.88 o 1 8 1 2831.28 2854.73 87.62 o 2 8 1 1064.69 1129.04 86.63 o 3 8 1 6725.41 7250.11 297.61 o 4 8 1 1993.09 2089.42 82.58 o 5 8 1 5756.53 6012.75 124.81 o 6 8 1 939.51 843.78 48.22 o 7 8 1 2652.30 2692.24 68.68 o 8 8 1 25.61 32.92 31.47 o 9 8 1 622.29 604.62 52.81 o 10 8 1 100.81 161.74 74.78 o -9 9 1 322.84 161.05 80.04 o -8 9 1 140.83 134.21 55.93 o -7 9 1 17.75 29.42 54.65 o -6 9 1 190.53 166.59 59.87 o -5 9 1 176.42 62.05 70.96 o -4 9 1 2333.71 2433.38 155.42 o -3 9 1 672.76 659.16 45.30 o -2 9 1 5482.59 5454.52 234.03 o -1 9 1 1070.17 1034.42 83.10 o 0 9 1 6246.08 6364.10 325.36 o 1 9 1 897.06 817.14 75.06 o 2 9 1 3143.08 2961.87 171.44 o 3 9 1 212.29 221.05 43.57 o 4 9 1 150.44 167.91 38.66 o 5 9 1 63.55 54.73 55.87 o 6 9 1 611.34 494.80 84.73 o 7 9 1 611.62 559.98 66.70 o 8 9 1 1580.00 1455.68 93.75 o 9 9 1 686.03 1009.30 217.63 o -7 10 1 1909.77 1701.33 139.16 o -6 10 1 692.77 678.36 85.11 o -5 10 1 2150.41 2098.03 163.24 o -4 10 1 828.09 717.26 120.01 o -3 10 1 986.25 695.47 52.09 o -2 10 1 163.41 54.58 49.62 o -1 10 1 23.76 16.97 54.97 o 0 10 1 186.61 114.67 59.95 o 1 10 1 1948.16 1855.51 82.70 o 2 10 1 690.92 674.59 70.28 o 3 10 1 3790.53 3696.43 154.00 o 4 10 1 702.73 696.69 71.28 o 5 10 1 2874.74 2949.22 197.18 o 6 10 1 519.53 303.08 137.59 o 7 10 1 1199.53 1275.71 194.61 o -4 11 1 493.66 255.81 83.17 o -3 11 1 567.30 499.89 118.34 o -2 11 1 1237.14 1163.11 137.25 o -1 11 1 794.12 708.40 107.42 o 0 11 1 1453.77 1426.85 132.60 o 1 11 1 550.77 431.08 58.90 o 2 11 1 657.34 593.51 110.97 o 3 11 1 119.33 141.86 94.85 o 4 11 1 18.37 13.15 113.81 o -14 0 2 5306.50 5908.33 363.59 o -12 0 2 6086.10 6554.57 248.32 o -10 0 2 1156.85 959.14 96.52 o -8 0 2 1854.33 1765.84 60.03 o -6 0 2 12536.77 13105.90 249.65 o -4 0 2 40401.11 41388.36 742.97 o -2 0 2 101360.66 100675.59 3195.48 o 2 0 2 9091.03 9349.79 279.13 o 4 0 2 5514.68 5761.53 118.74 o 6 0 2 28952.01 30415.97 520.84 o 8 0 2 25335.80 27753.71 580.98 o 10 0 2 11935.00 12334.39 289.35 o 12 0 2 3603.82 3294.00 261.22 o 14 0 2 248.60 299.15 85.02 o -15 1 2 150.68 65.80 73.62 o -14 1 2 40.33 55.90 53.52 o -13 1 2 782.44 692.70 49.00 o -12 1 2 63.25 122.58 40.66 o -11 1 2 7461.17 7735.11 163.08 o -10 1 2 40.43 62.92 29.89 o -9 1 2 18263.82 19292.82 269.47 o -8 1 2 622.14 624.14 35.26 o -7 1 2 20148.17 21051.79 284.73 o -6 1 2 286.66 333.58 18.98 o -5 1 2 15243.64 15815.19 214.63 o -4 1 2 6.54 6.61 13.96 o -3 1 2 10472.43 10161.28 432.87 o -2 1 2 1197.68 1255.99 29.19 o -1 1 2 1290.47 1211.80 23.69 o 0 1 2 38.98 40.62 6.77 o 1 1 2 39304.36 37510.52 715.54 o 2 1 2 2855.21 3031.52 46.72 o 3 1 2 46950.79 47328.85 689.62 o 4 1 2 96.02 96.69 11.06 o 5 1 2 29361.07 29720.55 399.51 o 6 1 2 14.68 15.95 13.28 o 7 1 2 7783.97 7774.03 105.28 o 8 1 2 108.13 97.19 18.73 o 9 1 2 0.17 -22.31 22.31 o 10 1 2 174.16 227.39 27.62 o 11 1 2 3313.70 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