data_2240338 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.3470 _cell_length_b 13.5830 _cell_length_c 16.4110 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file wm5096Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' peh21 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.85 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 0 592.32 556.02 19.32 o 4 0 0 991.42 961.20 36.43 o 1 1 0 14855.12 15402.72 74.97 o 2 1 0 1029.97 1015.48 17.05 o 3 1 0 70.47 60.76 6.91 o 4 1 0 44.92 47.87 8.55 o 0 2 0 31987.51 34727.38 94.36 o 1 2 0 24377.11 26330.37 183.85 o 2 2 0 1049.16 1036.55 14.66 o 3 2 0 56.44 63.71 7.56 o 4 2 0 3797.76 3939.13 80.68 o 1 3 0 19639.49 20825.60 99.42 o 2 3 0 1100.38 998.70 11.50 o 3 3 0 154.64 142.20 9.52 o 4 3 0 6.88 0.00 11.94 o 5 3 0 664.57 683.66 40.45 o 0 4 0 3775.06 3497.57 43.50 o 1 4 0 286.36 273.03 7.87 o 2 4 0 1905.65 1974.93 18.65 o 3 4 0 401.50 401.75 11.09 o 4 4 0 2960.23 3016.62 77.16 o 5 4 0 342.08 335.32 30.76 o 1 5 0 4247.62 4251.77 82.70 o 2 5 0 2671.78 2679.95 22.55 o 3 5 0 542.86 494.96 25.91 o 4 5 0 268.45 276.03 26.47 o 5 5 0 704.19 788.48 46.19 o 0 6 0 20188.30 20098.28 127.07 o 1 6 0 827.21 770.52 16.48 o 2 6 0 3372.73 3430.72 70.49 o 3 6 0 484.44 478.31 15.18 o 4 6 0 499.92 518.97 36.47 o 5 6 0 140.22 123.40 22.15 o 1 7 0 8186.95 8069.53 45.99 o 2 7 0 6562.75 6603.97 103.47 o 3 7 0 112.27 90.35 17.93 o 4 7 0 784.11 805.04 46.34 o 5 7 0 878.92 988.24 55.11 o 0 8 0 6305.84 6181.24 83.11 o 1 8 0 1221.21 1262.58 26.57 o 2 8 0 982.80 928.33 41.78 o 3 8 0 164.64 197.16 22.61 o 4 8 0 230.44 210.70 26.87 o 5 8 0 0.70 0.88 15.09 o 1 9 0 8278.85 8284.25 71.41 o 2 9 0 3470.45 3531.91 44.27 o 3 9 0 129.10 108.76 21.15 o 4 9 0 229.38 233.09 28.97 o 0 10 0 1631.63 1713.04 50.16 o 1 10 0 1121.14 1157.32 29.17 o 2 10 0 109.52 104.11 9.87 o 3 10 0 1399.88 1576.72 64.49 o 4 10 0 71.33 62.24 19.76 o 1 11 0 2069.11 2106.54 41.17 o 2 11 0 1440.22 1425.94 48.59 o 3 11 0 264.34 264.38 30.88 o 4 11 0 59.83 37.53 17.94 o 0 12 0 616.54 649.55 35.61 o 1 12 0 660.96 720.03 41.60 o 2 12 0 407.39 455.04 36.37 o 3 12 0 2814.60 3096.35 95.83 o 4 12 0 201.68 271.10 35.76 o 1 13 0 502.57 511.54 23.25 o 2 13 0 1815.61 1928.02 72.47 o 3 13 0 359.20 342.38 35.95 o 0 14 0 296.21 318.37 29.49 o 1 14 0 1843.44 1986.89 45.95 o 2 14 0 422.44 391.77 35.78 o 3 14 0 530.05 583.48 47.09 o 1 15 0 976.80 1014.48 34.70 o 2 15 0 673.31 734.42 49.67 o 0 16 0 291.16 379.09 34.24 o 1 16 0 1177.23 1189.40 59.79 o 2 16 0 132.00 97.13 22.73 o 1 17 0 12.94 25.34 17.20 o 1 0 1 5990.27 6090.89 58.63 o 2 0 1 1012.97 1017.57 15.75 o 3 0 1 5123.54 5059.93 49.86 o 4 0 1 621.30 625.10 25.31 o -4 1 1 1755.81 1731.63 34.83 o -3 1 1 575.38 544.73 17.18 o -2 1 1 4439.20 4211.63 31.26 o -1 1 1 2058.87 2186.12 34.72 o 1 1 1 2069.79 2170.47 24.12 o 2 1 1 4382.30 4129.02 35.04 o 3 1 1 573.88 573.75 17.05 o 4 1 1 1763.58 1696.90 33.54 o -4 2 1 25.91 25.05 11.00 o -3 2 1 7221.69 7047.97 49.41 o -2 2 1 1527.06 1518.44 14.63 o -1 2 1 22960.86 23914.02 73.64 o 0 2 1 4478.73 4668.58 24.64 o 1 2 1 23058.00 24184.24 114.74 o 2 2 1 1541.83 1536.37 30.61 o 3 2 1 7263.00 7089.56 55.91 o 4 2 1 25.38 0.00 11.13 o -4 3 1 1414.35 1366.68 49.15 o -3 3 1 833.53 799.84 16.94 o -2 3 1 7193.94 6930.12 49.43 o -1 3 1 10315.10 10934.26 78.66 o 0 3 1 399.12 415.83 15.83 o 1 3 1 10344.16 10839.91 110.99 o 2 3 1 7238.82 6908.03 32.07 o 3 3 1 832.77 824.68 18.92 o 4 3 1 1420.20 1360.68 50.84 o 5 3 1 97.27 81.38 17.63 o -5 4 1 31.15 20.09 12.22 o -4 4 1 285.96 273.13 24.66 o -3 4 1 9929.44 9888.27 80.32 o -2 4 1 482.79 465.03 13.24 o -1 4 1 4483.88 4548.45 29.99 o 0 4 1 1500.14 1683.08 29.44 o 1 4 1 4450.11 4623.35 100.00 o 2 4 1 488.69 492.71 16.27 o 3 4 1 9922.40 9870.08 126.61 o 4 4 1 283.61 269.43 24.86 o 5 4 1 30.60 11.30 13.32 o -5 5 1 246.96 243.39 28.27 o -4 5 1 777.95 826.50 43.42 o -3 5 1 734.48 740.15 32.97 o -2 5 1 12200.49 11702.25 178.55 o -1 5 1 2798.08 2833.24 28.09 o 0 5 1 1111.08 1167.08 27.86 o 1 5 1 2806.56 2807.56 51.54 o 2 5 1 12214.11 12206.65 46.76 o 3 5 1 727.85 775.60 38.51 o 4 5 1 779.46 764.12 41.67 o 5 5 1 244.92 238.71 27.40 o -5 6 1 2.30 0.00 13.53 o -4 6 1 60.27 36.10 13.32 o -3 6 1 4323.41 4523.47 62.37 o -2 6 1 825.59 803.92 20.43 o -1 6 1 1196.53 1138.88 13.74 o 0 6 1 3403.17 3414.75 37.43 o 1 6 1 1192.58 1095.15 21.61 o 2 6 1 817.04 843.88 36.24 o 3 6 1 4308.25 4277.93 90.05 o 4 6 1 63.02 73.81 17.56 o 5 6 1 2.05 0.00 15.44 o -5 7 1 519.70 535.00 41.05 o -4 7 1 291.14 282.14 28.63 o -3 7 1 71.58 72.58 7.68 o -2 7 1 6046.50 5887.49 34.02 o -1 7 1 2110.47 2043.95 26.22 o 0 7 1 2631.86 2650.88 35.85 o 1 7 1 2100.84 2098.24 40.64 o 2 7 1 6035.11 5816.58 141.25 o 3 7 1 70.89 72.91 18.56 o 4 7 1 291.51 311.13 30.72 o 5 7 1 518.68 556.92 42.67 o -5 8 1 106.64 95.93 23.33 o -4 8 1 66.41 48.59 16.15 o -3 8 1 238.25 202.36 23.88 o -2 8 1 250.36 254.24 10.99 o -1 8 1 5658.21 5824.11 92.03 o 0 8 1 3798.99 3819.73 46.19 o 1 8 1 5686.63 5860.49 165.96 o 2 8 1 253.04 257.87 11.77 o 3 8 1 234.32 228.53 25.51 o 4 8 1 67.03 93.84 21.31 o 5 8 1 106.70 94.52 23.46 o -4 9 1 512.03 513.41 40.13 o -3 9 1 29.19 19.12 13.00 o -2 9 1 2913.77 3063.31 38.65 o -1 9 1 4553.40 4564.57 52.60 o 0 9 1 5.78 21.00 8.94 o 1 9 1 4530.71 4457.71 56.68 o 2 9 1 2915.40 2959.99 37.67 o 3 9 1 30.35 45.99 15.65 o 4 9 1 511.55 487.24 40.25 o -4 10 1 676.43 645.80 45.59 o -3 10 1 666.21 665.01 42.68 o -2 10 1 2558.77 2527.46 38.09 o -1 10 1 596.82 585.91 21.00 o 0 10 1 1224.35 1204.23 29.94 o 1 10 1 602.51 598.90 21.56 o 2 10 1 2566.79 2513.45 41.74 o 3 10 1 663.90 659.33 42.82 o 4 10 1 673.61 712.11 49.65 o -4 11 1 316.51 317.28 36.21 o -3 11 1 81.70 64.73 20.37 o -2 11 1 2134.55 2210.83 71.45 o -1 11 1 2433.29 2481.50 43.83 o 0 11 1 1732.37 1782.85 38.49 o 1 11 1 2436.05 2369.97 43.87 o 2 11 1 2124.79 2157.22 40.40 o 3 11 1 81.04 74.35 20.72 o 4 11 1 318.16 352.40 38.86 o -4 12 1 535.85 623.89 48.57 o -3 12 1 778.59 819.12 51.10 o -2 12 1 251.02 253.92 27.94 o -1 12 1 304.39 270.86 17.10 o 0 12 1 2339.33 2305.83 45.81 o 1 12 1 297.11 260.39 16.84 o 2 12 1 255.77 245.77 28.31 o 3 12 1 774.52 743.59 48.72 o 4 12 1 536.44 603.22 48.11 o -3 13 1 25.22 37.66 20.80 o -2 13 1 1025.73 1037.69 54.42 o -1 13 1 1287.42 1262.90 43.89 o 0 13 1 22.64 20.49 9.39 o 1 13 1 1310.48 1333.34 43.29 o 2 13 1 1022.34 1014.95 54.31 o 3 13 1 25.63 31.04 19.88 o -3 14 1 172.26 176.76 28.92 o -2 14 1 74.40 68.68 19.21 o -1 14 1 9.25 25.53 9.53 o 0 14 1 4283.83 4474.78 69.61 o 1 14 1 10.03 7.35 11.30 o 2 14 1 75.86 44.03 18.47 o 3 14 1 174.47 150.62 27.00 o -2 15 1 72.39 40.31 18.50 o -1 15 1 717.12 740.86 29.86 o 0 15 1 173.91 181.88 17.15 o 1 15 1 714.18 749.61 44.98 o 2 15 1 72.61 58.56 19.68 o -2 16 1 71.81 43.83 18.81 o -1 16 1 116.53 130.87 23.57 o 0 16 1 3400.10 3514.85 79.10 o 1 16 1 115.85 122.36 14.86 o 2 16 1 73.20 97.27 25.39 o -1 17 1 951.51 953.67 56.58 o 0 17 1 146.20 186.15 18.99 o 1 17 1 951.54 991.75 57.78 o 1 0 2 128.19 147.05 5.35 o 2 0 2 0.71 5.53 3.42 o 3 0 2 1228.06 1224.45 21.43 o 4 0 2 1738.95 1800.89 35.30 o -4 1 2 340.58 307.01 15.51 o -3 1 2 154.62 154.78 8.97 o -2 1 2 1047.70 1032.94 16.51 o -1 1 2 16402.13 16775.12 61.93 o 1 1 2 16362.03 16893.54 81.83 o 2 1 2 1042.81 1046.77 15.39 o 3 1 2 150.32 155.48 9.66 o 4 1 2 342.57 301.41 24.00 o -4 2 2 1815.00 1860.63 37.34 o -3 2 2 1040.36 1017.45 19.89 o -2 2 2 2979.28 2965.42 27.49 o -1 2 2 7145.52 7661.65 130.18 o 0 2 2 26216.40 27272.97 191.28 o 1 2 2 7166.81 7643.06 101.69 o 2 2 2 2982.35 2904.04 31.24 o 3 2 2 1036.86 1003.59 20.49 o 4 2 2 1802.38 1885.54 58.74 o 5 2 2 57.80 79.43 16.92 o -4 3 2 6.68 6.10 6.75 o -3 3 2 2024.76 2007.12 27.91 o -2 3 2 1071.67 1062.23 17.57 o -1 3 2 3758.16 3652.91 50.83 o 0 3 2 642.06 739.96 10.73 o 1 3 2 3686.90 3624.12 34.23 o 2 3 2 1081.19 1108.62 35.82 o 3 3 2 2011.14 2044.49 26.55 o 4 3 2 6.85 0.40 12.75 o 5 3 2 749.42 825.78 45.61 o -5 4 2 5.92 0.00 13.83 o -4 4 2 1315.24 1369.64 33.48 o -3 4 2 15.16 18.97 5.30 o -2 4 2 5975.77 5934.67 81.84 o -1 4 2 3026.45 3095.18 44.91 o 0 4 2 12227.27 11897.23 78.55 o 1 4 2 3037.55 3139.41 44.31 o 2 4 2 5935.01 6090.94 67.60 o 3 4 2 13.98 13.86 13.01 o 4 4 2 1314.68 1337.44 53.49 o 5 4 2 6.00 0.00 12.73 o -5 5 2 659.33 690.62 41.93 o -4 5 2 752.07 782.76 41.10 o -3 5 2 165.81 161.01 11.43 o -2 5 2 5950.51 5929.22 87.29 o -1 5 2 8981.68 8754.90 47.20 o 0 5 2 287.80 274.20 14.14 o 1 5 2 9017.27 8788.50 61.08 o 2 5 2 5987.62 5824.64 33.10 o 3 5 2 165.90 170.90 20.74 o 4 5 2 751.93 703.21 40.60 o 5 5 2 662.15 697.16 45.91 o -5 6 2 42.28 53.63 15.89 o -4 6 2 710.82 730.15 41.47 o -3 6 2 410.07 417.10 17.32 o -2 6 2 1067.09 1062.39 40.09 o -1 6 2 1773.56 1751.29 50.15 o 0 6 2 4086.22 3848.84 54.60 o 1 6 2 1756.94 1719.14 29.07 o 2 6 2 1046.28 1022.33 23.52 o 3 6 2 414.12 479.78 33.42 o 4 6 2 710.09 670.71 42.23 o 5 6 2 42.10 0.00 16.91 o -5 7 2 646.07 772.07 48.75 o -4 7 2 188.69 176.49 22.82 o -3 7 2 55.19 48.50 17.66 o -2 7 2 1876.17 1754.43 38.11 o -1 7 2 10041.46 9017.64 464.36 o 0 7 2 146.06 94.21 11.30 o 1 7 2 10084.08 9890.49 72.46 o 2 7 2 1857.61 1826.38 32.12 o 3 7 2 57.18 58.17 19.05 o 4 7 2 187.76 154.56 22.21 o 5 7 2 648.11 674.89 48.73 o -5 8 2 56.90 53.61 18.38 o -4 8 2 336.41 358.35 32.28 o -3 8 2 1961.04 1963.38 37.61 o -2 8 2 365.15 373.53 13.75 o -1 8 2 1867.46 1788.28 40.62 o 0 8 2 7359.91 6985.02 62.33 o 1 8 2 1844.07 1804.42 107.00 o 2 8 2 365.65 387.21 29.17 o 3 8 2 1967.39 2062.96 69.95 o 4 8 2 336.83 308.50 31.70 o 5 8 2 57.10 80.67 22.65 o -4 9 2 235.11 235.79 28.33 o -3 9 2 569.65 605.18 39.34 o -2 9 2 1809.00 1775.79 32.33 o -1 9 2 1544.48 1491.23 30.08 o 0 9 2 1404.84 1350.46 41.38 o 1 9 2 1558.29 1471.89 48.22 o 2 9 2 1801.53 1900.87 34.09 o 3 9 2 566.52 592.49 39.99 o 4 9 2 233.52 198.61 27.36 o -4 10 2 111.01 141.26 25.17 o -3 10 2 1141.30 1174.28 55.33 o -2 10 2 606.97 627.29 39.14 o -1 10 2 364.19 395.18 17.52 o 0 10 2 4530.66 4465.98 64.12 o 1 10 2 365.73 371.28 37.16 o 2 10 2 613.32 591.03 19.94 o 3 10 2 1152.70 1205.11 57.25 o 4 10 2 110.74 92.89 22.67 o -4 11 2 708.91 779.65 51.80 o -3 11 2 221.49 236.20 28.84 o -2 11 2 2305.19 2385.64 75.66 o -1 11 2 1229.96 1278.04 31.63 o 0 11 2 1082.72 1059.63 29.94 o 1 11 2 1234.73 1321.49 26.10 o 2 11 2 2311.46 2285.84 73.56 o 3 11 2 220.61 241.53 30.12 o 4 11 2 704.13 785.63 52.70 o -4 12 2 203.73 178.11 29.23 o -3 12 2 1406.01 1436.89 65.60 o -2 12 2 148.14 120.31 22.98 o -1 12 2 351.92 366.80 42.74 o 0 12 2 81.56 91.60 11.89 o 1 12 2 355.00 375.43 16.95 o 2 12 2 151.29 153.15 18.47 o 3 12 2 1408.00 1497.76 68.27 o 4 12 2 207.40 185.48 31.08 o -3 13 2 18.00 13.42 15.41 o -2 13 2 1303.79 1356.08 61.28 o -1 13 2 1093.52 1079.21 32.44 o 0 13 2 296.91 298.19 32.93 o 1 13 2 1085.75 1056.93 32.97 o 2 13 2 1309.70 1313.72 60.78 o 3 13 2 18.67 66.82 22.84 o -3 14 2 1334.07 1359.39 68.47 o -2 14 2 263.99 282.25 31.57 o -1 14 2 1192.53 1194.80 35.72 o 0 14 2 61.79 72.32 12.23 o 1 14 2 1187.03 1183.83 36.46 o 2 14 2 263.46 274.03 31.32 o 3 14 2 1324.37 1528.71 73.35 o -2 15 2 686.47 700.88 49.00 o -1 15 2 45.65 56.04 20.29 o 0 15 2 61.29 70.01 12.94 o 1 15 2 44.90 52.08 12.15 o 2 15 2 684.48 821.97 52.70 o -2 16 2 43.55 91.66 24.79 o -1 16 2 709.64 709.07 47.51 o 0 16 2 469.14 514.10 27.49 o 1 16 2 711.96 697.49 30.40 o 2 16 2 43.13 52.17 21.33 o -1 17 2 7.42 20.43 17.73 o 0 17 2 30.81 36.52 11.94 o 1 17 2 7.80 1.68 15.15 o 1 0 3 11196.81 11442.70 49.53 o 2 0 3 1783.03 1732.46 23.50 o 3 0 3 7502.83 7401.30 80.22 o 4 0 3 68.31 78.31 15.29 o -4 1 3 1006.29 989.73 27.13 o -3 1 3 61.80 65.12 6.63 o -2 1 3 14284.14 13886.82 83.50 o -1 1 3 1437.06 1466.07 31.27 o 0 1 3 1567.34 1704.54 12.98 o 1 1 3 1439.78 1486.81 18.53 o 2 1 3 14314.88 13966.78 69.48 o 3 1 3 62.03 64.92 6.07 o 4 1 3 1016.46 1003.93 42.98 o -4 2 3 334.91 331.78 24.37 o -3 2 3 4158.29 4048.33 40.60 o -2 2 3 2318.59 2329.12 40.84 o -1 2 3 6722.54 6717.81 67.83 o 0 2 3 426.63 490.41 5.96 o 1 2 3 6739.98 6676.24 40.07 o 2 2 3 2307.23 2260.02 51.87 o 3 2 3 4162.09 4055.99 38.98 o 4 2 3 334.27 314.35 26.03 o 5 2 3 28.53 19.71 14.63 o -4 3 3 2312.38 2319.59 35.58 o -3 3 3 27.59 29.10 6.24 o -2 3 3 14698.99 14331.20 67.28 o 0 3 3 140.35 159.89 8.07 o 1 3 3 696.05 711.68 10.72 o 2 3 3 14714.09 14404.38 85.29 o 3 3 3 27.44 22.31 3.41 o 4 3 3 2330.80 2364.11 69.62 o 5 3 3 129.42 137.26 21.23 o -4 4 3 205.74 211.32 18.66 o -3 4 3 3773.65 3723.86 40.12 o -2 4 3 3142.95 3144.57 60.47 o -1 4 3 5237.29 5106.14 34.54 o 0 4 3 5374.24 5650.78 61.42 o 1 4 3 5244.07 5157.00 40.53 o 2 4 3 3151.68 3208.58 74.23 o 3 4 3 3780.85 3710.03 79.78 o 4 4 3 204.93 183.65 23.42 o 5 4 3 63.15 26.54 14.09 o -5 5 3 157.39 137.26 21.64 o -4 5 3 910.94 921.62 43.99 o -3 5 3 728.50 726.37 23.09 o -2 5 3 6441.75 6437.84 91.62 o -1 5 3 829.94 851.25 17.68 o 0 5 3 15171.97 15245.05 101.26 o 1 5 3 839.31 875.98 26.84 o 2 5 3 6398.13 6243.08 158.67 o 3 5 3 734.56 724.79 38.30 o 4 5 3 916.16 910.25 47.49 o 5 5 3 154.20 80.93 19.99 o -5 6 3 41.19 21.43 14.98 o -4 6 3 419.75 425.29 32.43 o -3 6 3 5173.14 5172.39 61.32 o -2 6 3 797.66 799.63 36.12 o -1 6 3 2915.83 2681.55 43.00 o 0 6 3 4568.83 4564.85 60.65 o 1 6 3 2924.45 2724.25 43.92 o 2 6 3 793.76 777.70 22.13 o 3 6 3 5159.14 5446.02 104.44 o 4 6 3 413.16 401.26 33.84 o 5 6 3 41.35 0.00 15.65 o -5 7 3 216.10 231.62 28.51 o -4 7 3 668.82 665.03 42.07 o -3 7 3 712.13 709.14 23.76 o -2 7 3 4045.17 4217.61 83.08 o -1 7 3 5279.23 5282.54 47.25 o 0 7 3 3867.04 3753.86 59.60 o 1 7 3 5243.35 5214.71 55.62 o 2 7 3 4079.36 4155.04 98.85 o 3 7 3 716.09 749.20 42.53 o 4 7 3 667.93 660.57 42.90 o 5 7 3 217.40 220.03 30.94 o -4 8 3 675.10 745.22 45.48 o -3 8 3 2723.85 2752.51 47.20 o -2 8 3 31.13 28.84 11.76 o -1 8 3 1636.49 1494.61 76.84 o 0 8 3 3323.97 3444.46 61.43 o 1 8 3 1636.51 1644.35 48.58 o 2 8 3 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