data_2241242 _cell_angle_alpha 90.000 _cell_angle_beta 94.368 _cell_angle_gamma 90.000 _cell_length_a 13.7740 _cell_length_b 10.4740 _cell_length_c 18.1230 _exptl_crystal_F_000 1460.00 _reflns_d_resolution_high 0.7201 _cod_data_source_file wm5225Isup2.hkl _cod_data_source_block I _shelx_title ' S115 in P2/n (BLOCK GREEN)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.62 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 8359.96 6876.74 131.14 o 6 0 0 607.19 315.58 10.65 o 8 0 0 17009.05 15919.03 626.52 o 10 0 0 913.19 889.55 55.33 o 12 0 0 4792.20 4757.68 93.60 o 14 0 0 251.15 254.61 22.93 o 16 0 0 3387.96 3675.62 76.07 o 18 0 0 257.53 207.59 53.70 o 0 1 0 48.59 40.88 2.13 o 1 1 0 37.14 35.94 4.57 o 2 1 0 53.43 49.10 2.83 o 3 1 0 5671.96 5485.13 75.24 o 4 1 0 635.86 537.48 11.34 o 5 1 0 4919.56 4275.87 91.21 o 6 1 0 43.84 31.31 4.80 o 7 1 0 281.79 251.74 6.62 o 8 1 0 47.78 22.71 7.02 o 9 1 0 12797.39 12901.66 158.65 o 10 1 0 15.80 19.53 7.01 o 11 1 0 925.65 903.58 29.68 o 12 1 0 91.24 84.70 11.67 o 13 1 0 2839.34 3057.41 55.75 o 14 1 0 13.57 8.65 12.70 o 15 1 0 1169.96 1177.49 36.06 o 16 1 0 4.09 11.18 18.29 o 17 1 0 134.27 170.48 21.47 o 18 1 0 17.98 20.33 23.31 o 19 1 0 145.51 203.32 28.13 o 1 2 0 3910.32 3153.77 58.26 o 2 2 0 4848.63 4294.99 96.65 o 3 2 0 1258.85 1212.38 19.57 o 4 2 0 17393.12 15244.49 581.34 o 5 2 0 122.43 118.32 7.56 o 6 2 0 7946.54 6865.37 152.38 o 7 2 0 24.10 25.11 6.43 o 8 2 0 26952.77 27647.32 954.11 o 9 2 0 866.34 826.48 25.19 o 10 2 0 159.92 156.37 16.26 o 11 2 0 49.78 42.69 11.52 o 12 2 0 6639.37 6581.94 262.20 o 13 2 0 41.24 37.82 12.90 o 14 2 0 7.39 -1.71 13.30 o 15 2 0 0.12 -5.94 16.24 o 16 2 0 1517.53 1643.27 38.14 o 17 2 0 5.39 19.77 22.47 o 18 2 0 69.73 34.14 24.49 o 0 3 0 2015.26 1903.23 68.60 o 1 3 0 1090.52 951.64 15.17 o 2 3 0 17.65 8.64 3.21 o 3 3 0 28.03 40.48 3.93 o 4 3 0 3935.61 3894.93 56.27 o 5 3 0 1052.59 1338.36 21.04 o 6 3 0 41.63 44.72 6.62 o 7 3 0 566.48 679.23 37.67 o 8 3 0 9.00 11.38 8.19 o 9 3 0 5616.92 5626.17 70.79 o 10 3 0 81.31 72.39 12.12 o 11 3 0 368.75 351.95 16.55 o 12 3 0 106.59 87.00 12.13 o 13 3 0 1328.19 1501.68 39.45 o 14 3 0 0.03 -3.44 15.07 o 15 3 0 1544.29 1541.98 56.29 o 16 3 0 82.01 75.65 18.93 o 17 3 0 13.65 12.94 22.96 o 18 3 0 3.40 2.72 25.90 o 0 4 0 46455.85 40898.87 915.31 o 1 4 0 954.39 1074.21 14.88 o 2 4 0 118.43 190.74 9.17 o 3 4 0 3061.15 2756.88 976.65 o 4 4 0 5493.88 5101.74 59.82 o 5 4 0 260.18 361.89 19.30 o 6 4 0 17204.70 17049.67 216.29 o 7 4 0 219.05 242.37 11.45 o 8 4 0 2403.00 2222.75 37.03 o 9 4 0 485.41 524.47 22.45 o 10 4 0 146.86 172.53 12.33 o 11 4 0 56.50 53.31 11.63 o 12 4 0 402.92 384.45 16.10 o 13 4 0 15.67 16.02 14.97 o 14 4 0 424.92 411.90 17.46 o 15 4 0 0.17 24.27 18.74 o 16 4 0 2929.30 2990.42 323.52 o 17 4 0 14.98 -3.73 25.46 o 18 4 0 204.47 132.81 31.16 o 0 5 0 9.07 7.44 7.55 o 1 5 0 777.02 758.60 14.08 o 2 5 0 529.26 689.47 15.43 o 3 5 0 4525.73 4617.66 84.07 o 4 5 0 2766.96 2838.65 77.46 o 5 5 0 2355.30 2641.39 44.11 o 6 5 0 578.71 649.72 15.62 o 7 5 0 3044.56 2990.81 74.52 o 8 5 0 216.09 210.27 11.45 o 9 5 0 2706.30 2722.10 42.80 o 10 5 0 48.65 54.03 11.74 o 11 5 0 323.72 315.53 16.63 o 12 5 0 15.59 15.88 12.10 o 13 5 0 1179.50 1270.38 27.88 o 14 5 0 10.38 0.79 15.85 o 15 5 0 1436.77 1422.34 45.13 o 16 5 0 8.36 2.26 21.20 o 17 5 0 4.12 -10.14 18.66 o 0 6 0 46667.14 47175.81 1868.60 o 1 6 0 411.22 467.42 9.81 o 2 6 0 371.58 439.33 9.52 o 3 6 0 612.62 568.47 11.59 o 4 6 0 2472.57 2459.73 35.10 o 5 6 0 519.47 539.08 91.31 o 6 6 0 11439.73 11864.71 195.13 o 7 6 0 1361.16 1400.70 25.75 o 8 6 0 5723.15 5970.40 118.90 o 9 6 0 603.38 610.59 19.64 o 10 6 0 582.96 572.50 16.24 o 11 6 0 320.54 294.11 16.29 o 12 6 0 1401.62 1344.13 33.60 o 13 6 0 53.63 52.45 25.59 o 14 6 0 206.01 183.83 19.65 o 15 6 0 1.44 -4.43 19.32 o 16 6 0 1090.99 1188.83 32.38 o 17 6 0 1.15 6.81 22.26 o 0 7 0 2855.69 3166.23 151.60 o 1 7 0 1833.12 1795.08 25.70 o 2 7 0 88.26 79.68 7.49 o 3 7 0 213.30 282.17 11.26 o 4 7 0 1830.72 1993.84 25.70 o 5 7 0 6.97 14.67 10.86 o 6 7 0 231.63 234.71 12.18 o 7 7 0 368.11 340.76 13.88 o 8 7 0 1544.59 1466.80 27.56 o 9 7 0 2598.77 2588.49 41.21 o 10 7 0 257.12 274.80 14.84 o 11 7 0 890.19 867.55 34.88 o 12 7 0 3.78 4.32 16.03 o 13 7 0 766.54 751.22 25.62 o 14 7 0 0.73 2.27 16.34 o 15 7 0 709.20 681.35 25.87 o 16 7 0 16.99 11.05 21.43 o 0 8 0 14181.27 14679.82 310.07 o 1 8 0 1825.81 1909.85 51.32 o 2 8 0 40.85 42.77 7.01 o 3 8 0 24.96 23.05 7.58 o 4 8 0 2490.09 2569.45 35.98 o 5 8 0 6316.12 6612.97 100.90 o 6 8 0 5568.04 5661.02 85.45 o 7 8 0 42.72 30.32 9.49 o 8 8 0 3412.64 3329.56 46.48 o 9 8 0 0.26 -7.57 15.33 o 10 8 0 242.56 243.77 16.71 o 11 8 0 51.56 53.83 16.66 o 12 8 0 777.27 750.86 22.24 o 13 8 0 54.25 82.41 18.16 o 14 8 0 100.76 117.37 21.71 o 15 8 0 78.88 79.40 23.89 o 0 9 0 1312.28 1280.82 28.59 o 1 9 0 2786.93 2826.95 61.53 o 2 9 0 448.91 470.22 13.05 o 3 9 0 87.77 113.71 9.96 o 4 9 0 475.88 471.68 13.31 o 5 9 0 14.19 13.61 8.95 o 6 9 0 667.95 706.83 15.54 o 7 9 0 155.90 156.42 21.82 o 8 9 0 2290.66 2275.92 54.30 o 9 9 0 2222.38 2054.72 38.29 o 10 9 0 553.56 570.36 19.43 o 11 9 0 102.84 74.65 17.72 o 12 9 0 0.45 18.63 17.64 o 13 9 0 422.29 383.34 28.97 o 14 9 0 2.00 -2.92 21.82 o 0 10 0 7105.63 7402.80 143.23 o 1 10 0 8.44 15.37 10.36 o 2 10 0 85.52 89.32 14.07 o 3 10 0 1048.47 1142.54 25.29 o 4 10 0 859.05 779.36 19.05 o 5 10 0 1736.97 1824.94 32.37 o 6 10 0 2772.27 2984.72 45.99 o 7 10 0 1390.65 1421.97 29.19 o 8 10 0 970.30 885.43 22.42 o 9 10 0 147.43 127.90 14.56 o 10 10 0 452.70 423.97 23.80 o 11 10 0 490.98 451.21 28.85 o 12 10 0 85.08 79.81 25.19 o 13 10 0 362.96 337.25 25.75 o 0 11 0 4.44 -0.92 16.17 o 1 11 0 871.94 924.72 19.96 o 2 11 0 93.31 94.13 11.58 o 3 11 0 66.88 21.65 12.39 o 4 11 0 142.48 143.82 13.33 o 5 11 0 1.40 -6.23 12.31 o 6 11 0 38.72 22.97 12.56 o 7 11 0 413.26 432.36 34.92 o 8 11 0 1293.99 1297.69 52.55 o 9 11 0 421.49 394.05 71.46 o 10 11 0 220.92 162.33 24.46 o 11 11 0 242.65 226.90 30.44 o 12 11 0 164.14 187.32 32.18 o 0 12 0 7896.98 8007.52 153.56 o 1 12 0 223.00 228.61 16.76 o 2 12 0 63.08 66.11 12.55 o 3 12 0 4.72 -3.44 15.62 o 4 12 0 51.65 44.36 14.04 o 5 12 0 1256.83 1291.65 35.31 o 6 12 0 1509.38 1527.65 31.34 o 7 12 0 2.25 -11.81 18.25 o 8 12 0 835.87 836.68 27.66 o 9 12 0 0.29 -4.04 18.34 o 10 12 0 147.74 129.96 24.60 o 0 13 0 397.88 392.20 59.75 o 1 13 0 373.37 372.60 18.98 o 2 13 0 216.28 208.22 18.54 o 3 13 0 7.74 -0.49 15.84 o 4 13 0 510.01 492.34 23.81 o 5 13 0 26.34 35.63 16.93 o 6 13 0 1.36 -14.39 19.55 o 7 13 0 195.95 197.15 20.06 o 8 13 0 480.97 454.53 26.62 o 0 14 0 3910.88 4373.34 332.01 o 1 14 0 21.76 38.42 24.96 o 2 14 0 94.70 87.55 21.54 o 3 14 0 328.01 307.89 25.22 o 4 14 0 0.87 32.96 19.93 o 5 14 0 406.61 364.41 22.35 o -19 0 1 422.78 488.39 55.10 o -17 0 1 197.88 227.50 31.43 o -15 0 1 598.21 510.14 57.14 o -13 0 1 3549.93 3820.05 100.36 o -11 0 1 186.60 215.41 17.52 o -9 0 1 1090.40 1235.79 30.12 o -7 0 1 2218.31 2568.82 41.67 o -5 0 1 4434.83 4380.27 237.87 o -3 0 1 25044.12 21983.90 422.10 o -1 0 1 1843.47 1342.64 28.29 o 1 0 1 3431.34 2720.24 57.30 o 3 0 1 1229.08 1245.52 26.19 o 5 0 1 2322.07 1543.69 25.72 o 7 0 1 838.61 761.64 20.44 o 9 0 1 9080.80 9621.05 284.20 o 11 0 1 4398.63 4594.37 147.67 o 13 0 1 1927.36 2039.65 45.94 o 15 0 1 777.64 936.79 50.91 o 17 0 1 303.97 279.18 43.54 o 19 0 1 23.18 7.89 42.93 o -19 1 1 36.08 24.03 25.24 o -18 1 1 393.89 391.67 27.80 o -17 1 1 7.85 -17.18 18.52 o -16 1 1 12.19 10.42 17.21 o -15 1 1 10.57 -5.00 16.83 o -14 1 1 337.97 375.57 18.30 o -13 1 1 77.15 74.25 10.90 o -12 1 1 3011.42 3144.21 40.04 o -11 1 1 2.78 -4.34 7.83 o -10 1 1 15530.54 15534.60 245.60 o -9 1 1 8.87 7.34 5.82 o -8 1 1 64.62 68.53 6.74 o -7 1 1 363.88 376.92 9.75 o -6 1 1 449.04 380.01 10.60 o -5 1 1 3763.24 3407.48 48.93 o -3 1 1 345.96 297.30 7.33 o -2 1 1 6481.81 5119.54 60.70 o -1 1 1 65.94 35.63 2.11 o 0 1 1 1827.54 1293.41 32.28 o 1 1 1 77.39 64.24 2.23 o 3 1 1 2048.77 1678.91 49.44 o 5 1 1 417.68 392.94 13.37 o 6 1 1 1183.75 923.21 16.64 o 7 1 1 176.14 173.96 6.37 o 8 1 1 30465.87 29687.29 351.37 o 9 1 1 104.97 97.94 7.02 o 10 1 1 118.56 130.47 9.15 o 11 1 1 14.25 10.45 8.21 o 12 1 1 6974.47 7245.40 189.23 o 13 1 1 0.04 4.53 12.38 o 14 1 1 578.13 523.21 23.75 o 15 1 1 47.41 48.63 14.44 o 16 1 1 1430.96 1443.19 40.67 o 17 1 1 3.90 11.81 20.19 o 18 1 1 2.16 -16.98 19.84 o -18 2 1 16.63 23.03 20.68 o -17 2 1 1432.80 1524.11 35.49 o -16 2 1 27.42 22.75 17.82 o -15 2 1 157.17 143.00 15.70 o -14 2 1 14.74 30.01 15.06 o -13 2 1 118.48 131.30 14.15 o -12 2 1 98.97 97.66 12.64 o -11 2 1 52.71 59.50 11.62 o -10 2 1 14.37 19.80 11.69 o -9 2 1 92.49 113.39 12.50 o -8 2 1 0.52 1.71 7.60 o -7 2 1 3832.38 3593.21 80.94 o -6 2 1 326.87 298.23 10.22 o -5 2 1 7546.97 8132.14 185.14 o -4 2 1 30.07 27.89 4.82 o -3 2 1 605.28 549.27 10.59 o -2 2 1 1093.58 902.06 29.92 o -1 2 1 16812.11 13818.37 140.83 o 0 2 1 344.47 312.63 7.34 o 1 2 1 11445.75 9107.71 336.77 o 2 2 1 549.04 516.46 15.36 o 3 2 1 9605.88 8437.69 101.36 o 4 2 1 154.03 176.05 6.74 o 5 2 1 21090.14 17371.76 733.09 o 6 2 1 240.32 247.18 46.98 o 7 2 1 104.49 94.71 9.26 o 8 2 1 39.91 51.47 10.18 o 9 2 1 1524.95 1733.01 34.39 o 10 2 1 0.00 5.03 9.13 o 11 2 1 4658.68 4902.81 60.44 o 12 2 1 129.80 125.80 12.33 o 13 2 1 1304.98 1476.86 31.80 o 14 2 1 46.36 53.96 14.53 o 15 2 1 401.73 492.90 21.43 o 16 2 1 37.78 51.28 17.69 o 17 2 1 245.18 244.87 26.80 o 18 2 1 1.49 -10.46 23.37 o -18 3 1 450.94 414.92 29.71 o -17 3 1 69.78 56.91 21.65 o -16 3 1 49.81 19.05 20.71 o -15 3 1 5.93 -2.46 19.67 o -14 3 1 251.41 253.00 24.26 o -13 3 1 217.25 214.13 28.36 o -12 3 1 4505.16 4622.24 120.70 o -11 3 1 88.19 80.73 11.21 o -10 3 1 10090.48 9898.30 291.87 o -9 3 1 9.92 8.01 9.43 o -8 3 1 9489.28 9425.03 219.99 o -7 3 1 1694.66 1599.57 62.52 o -6 3 1 6817.56 7217.89 99.24 o -5 3 1 834.31 1007.96 17.11 o -4 3 1 44021.29 39936.46 429.58 o -3 3 1 4691.74 4349.04 130.09 o -2 3 1 2284.94 2315.60 33.08 o -1 3 1 2202.56 2069.32 42.44 o 0 3 1 15855.66 14495.45 293.81 o 1 3 1 74.99 51.23 3.29 o 2 3 1 23165.39 21482.59 265.03 o 3 3 1 2444.48 2418.30 44.13 o 4 3 1 1039.32 805.87 24.43 o 5 3 1 4574.20 4764.78 78.64 o 6 3 1 4755.23 4301.98 147.69 o 7 3 1 396.28 427.59 11.04 o 8 3 1 10560.55 10311.82 264.43 o 9 3 1 15.65 18.57 9.05 o 10 3 1 15.95 24.72 11.39 o 11 3 1 120.19 141.87 19.89 o 12 3 1 4940.60 5304.25 101.14 o 13 3 1 215.30 238.63 36.30 o 14 3 1 564.19 492.83 20.29 o 15 3 1 0.14 -14.71 16.81 o 16 3 1 1169.57 1092.41 31.89 o 17 3 1 5.43 5.34 21.32 o 18 3 1 7.91 9.34 24.60 o -18 4 1 143.62 153.70 24.23 o -17 4 1 1128.91 1224.24 44.53 o -16 4 1 33.36 26.35 15.45 o -15 4 1 153.63 146.54 18.63 o -14 4 1 1.29 -0.35 17.95 o -13 4 1 143.90 135.06 14.77 o -12 4 1 541.14 602.08 19.28 o -11 4 1 396.87 409.69 16.95 o -10 4 1 77.73 66.95 13.23 o -9 4 1 5.33 13.71 9.04 o -8 4 1 642.14 708.11 19.68 o -7 4 1 1857.18 1986.31 32.21 o -6 4 1 995.83 957.57 17.35 o -5 4 1 585.66 739.48 13.35 o -4 4 1 35.72 32.27 5.18 o -3 4 1 22670.20 22321.50 332.72 o -2 4 1 0.19 11.57 3.76 o -1 4 1 5458.57 5831.21 64.49 o 0 4 1 2180.90 2093.64 51.39 o 1 4 1 1775.26 1964.66 30.01 o 2 4 1 5338.23 5663.17 108.22 o 3 4 1 615.74 713.57 15.43 o 4 4 1 161.33 205.15 7.75 o 5 4 1 13876.08 13482.31 214.74 o 6 4 1 463.87 487.26 12.71 o 7 4 1 679.36 773.42 16.50 o 8 4 1 2456.36 2583.56 54.68 o 9 4 1 1792.63 1737.97 45.04 o 10 4 1 760.78 774.98 35.63 o 11 4 1 3111.79 3105.89 45.76 o 12 4 1 62.20 63.59 13.74 o 13 4 1 2352.71 2362.91 39.55 o 14 4 1 108.58 100.01 23.73 o 15 4 1 371.57 432.97 20.93 o 16 4 1 85.98 84.69 26.47 o 17 4 1 610.91 575.93 28.04 o 18 4 1 74.67 37.87 26.05 o -17 5 1 290.38 312.31 37.37 o -16 5 1 62.99 65.03 20.81 o -15 5 1 7.85 11.03 18.03 o -14 5 1 229.50 308.12 20.83 o -13 5 1 226.41 230.06 19.95 o -12 5 1 2999.60 3295.02 49.69 o -11 5 1 155.56 158.32 15.17 o -10 5 1 10978.22 10983.01 148.39 o -9 5 1 511.98 521.79 16.35 o -8 5 1 6799.73 7196.52 88.58 o -7 5 1 1469.48 1487.64 32.09 o -6 5 1 173.23 218.17 8.32 o -5 5 1 24.97 35.16 6.30 o -4 5 1 31723.79 29471.21 388.06 o -3 5 1 5448.69 6120.19 85.44 o -2 5 1 1259.01 1341.84 19.44 o -1 5 1 15792.15 16937.64 177.06 o 0 5 1 3667.05 3410.76 89.27 o 1 5 1 676.78 849.41 13.16 o 2 5 1 11282.27 10982.13 142.46 o 3 5 1 5662.64 5912.31 65.09 o 4 5 1 6470.60 6250.84 81.71 o 5 5 1 3494.75 3715.55 52.40 o 6 5 1 11681.06 11357.02 139.70 o 7 5 1 744.94 820.19 20.20 o 8 5 1 14215.67 14773.84 181.79 o 9 5 1 105.92 125.35 12.71 o 10 5 1 120.71 108.14 10.66 o 11 5 1 603.35 630.74 32.60 o 12 5 1 1820.50 2006.29 35.63 o 13 5 1 181.21 197.31 16.64 o 14 5 1 53.37 40.81 16.35 o 15 5 1 64.83 39.30 20.14 o 16 5 1 246.82 200.97 26.11 o 17 5 1 0.29 12.88 20.27 o -17 6 1 182.15 193.55 27.67 o -16 6 1 2.03 -13.49 19.96 o -15 6 1 413.22 342.02 21.69 o -14 6 1 36.09 33.22 17.27 o -13 6 1 1557.43 1641.74 35.32 o -12 6 1 213.05 216.77 14.36 o -11 6 1 249.61 240.43 16.24 o -10 6 1 0.02 -2.70 12.85 o -9 6 1 320.32 334.08 13.75 o -8 6 1 68.70 80.82 10.27 o -7 6 1 127.23 95.20 10.05 o -6 6 1 1234.64 1276.54 27.22 o -5 6 1 1024.70 1198.01 37.67 o -4 6 1 671.50 680.99 14.69 o -3 6 1 10186.04 10545.42 228.39 o -2 6 1 111.84 75.81 5.60 o -1 6 1 1513.97 1731.82 23.74 o 0 6 1 2335.41 2433.23 37.81 o 1 6 1 4.55 5.63 6.22 o 2 6 1 318.65 447.21 9.94 o 3 6 1 556.11 592.64 14.12 o 4 6 1 98.57 91.08 10.49 o 5 6 1 12635.20 12542.77 144.66 o 6 6 1 1288.57 1326.83 22.78 o 7 6 1 1766.34 1883.78 33.12 o 8 6 1 1600.29 1654.64 35.39 o 9 6 1 34.06 13.96 10.97 o 10 6 1 69.84 64.46 11.96 o 11 6 1 1712.51 1720.81 63.94 o 12 6 1 158.66 159.78 20.98 o 13 6 1 68.84 71.24 15.65 o 14 6 1 74.09 66.12 17.05 o 15 6 1 166.49 206.10 22.64 o 16 6 1 95.00 90.56 21.79 o 17 6 1 62.18 111.17 25.81 o -16 7 1 5.51 8.79 22.14 o -15 7 1 4.85 -0.48 18.11 o -14 7 1 241.46 239.89 22.38 o -13 7 1 333.41 336.77 20.65 o -12 7 1 974.62 1022.62 26.96 o 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