data_2240054 _cell_angle_alpha 90.000 _cell_angle_beta 96.210 _cell_angle_gamma 90.000 _cell_length_a 7.8969 _cell_length_b 8.1489 _cell_length_c 24.3146 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.7488 _[local]_cod_data_source_file mw2127Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 1272 IN P2(1)/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 362.10 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 2655.05 2692.60 29.95 o 4 0 0 137.97 109.47 5.43 o 6 0 0 623.15 601.75 14.73 o 8 0 0 301.70 287.77 32.61 o 10 0 0 349.78 341.23 44.43 o 1 1 0 1505.01 1545.10 13.51 o 2 1 0 24.78 9.55 1.92 o 3 1 0 10158.66 10433.10 88.89 o 4 1 0 2479.49 2496.02 24.09 o 5 1 0 2648.01 2862.76 29.16 o 6 1 0 146.50 137.33 9.22 o 7 1 0 304.44 314.20 12.24 o 8 1 0 240.48 239.54 18.05 o 9 1 0 115.10 115.36 18.24 o 10 1 0 271.52 248.43 31.61 o 0 2 0 357.21 356.12 8.19 o 1 2 0 1489.37 1579.73 16.91 o 2 2 0 716.04 755.35 11.50 o 3 2 0 760.56 783.68 10.62 o 4 2 0 2949.73 3007.37 28.91 o 5 2 0 3404.89 3148.69 32.98 o 6 2 0 12.96 6.41 6.82 o 7 2 0 2110.04 2176.73 37.71 o 8 2 0 223.47 227.32 18.77 o 9 2 0 38.55 34.95 16.32 o 10 2 0 2.86 -6.92 24.60 o 1 3 0 37.55 24.41 4.27 o 2 3 0 5980.08 6272.14 68.92 o 3 3 0 377.35 443.62 9.57 o 4 3 0 3853.11 3738.12 42.47 o 5 3 0 555.03 625.54 13.75 o 6 3 0 2181.62 2094.57 35.43 o 7 3 0 2.86 0.88 10.59 o 8 3 0 526.18 575.81 25.87 o 9 3 0 80.43 75.16 17.66 o 10 3 0 103.85 72.27 28.16 o 0 4 0 2121.31 2090.17 33.73 o 1 4 0 125.32 100.90 6.83 o 2 4 0 107.44 131.77 6.03 o 3 4 0 4332.07 4246.11 53.75 o 4 4 0 7.88 -2.84 6.30 o 5 4 0 154.27 150.80 10.35 o 6 4 0 190.97 187.64 12.81 o 7 4 0 659.80 647.36 22.95 o 8 4 0 7.45 35.56 15.09 o 9 4 0 699.99 709.40 39.03 o 1 5 0 1352.28 1462.43 21.53 o 2 5 0 459.45 488.89 15.79 o 3 5 0 743.48 740.59 18.23 o 4 5 0 2085.33 2101.40 35.57 o 5 5 0 523.67 550.71 25.44 o 6 5 0 1612.03 1570.35 37.30 o 7 5 0 128.39 125.38 18.71 o 8 5 0 661.87 660.42 30.86 o 9 5 0 8.14 -29.40 31.86 o 0 6 0 2785.10 2964.20 53.14 o 1 6 0 120.48 124.92 8.17 o 2 6 0 1953.15 1909.67 30.26 o 3 6 0 303.75 325.50 13.15 o 4 6 0 3551.30 3455.47 57.29 o 5 6 0 117.21 125.54 14.07 o 6 6 0 93.59 83.25 17.15 o 7 6 0 104.24 128.45 20.34 o 8 6 0 171.65 172.64 38.65 o 1 7 0 6629.05 6373.28 73.42 o 2 7 0 0.45 -2.67 9.09 o 3 7 0 30.34 35.47 10.91 o 4 7 0 1.99 7.40 11.46 o 5 7 0 20.55 21.71 14.50 o 6 7 0 303.28 280.64 26.62 o 7 7 0 121.09 181.57 45.46 o 8 7 0 32.97 81.68 36.39 o 0 8 0 293.44 350.31 22.36 o 1 8 0 106.12 106.40 13.49 o 2 8 0 933.75 899.96 25.75 o 3 8 0 672.87 663.32 23.31 o 4 8 0 278.28 261.92 18.35 o 5 8 0 178.86 160.08 20.08 o 6 8 0 25.38 25.76 18.51 o 7 8 0 162.44 209.03 41.81 o 1 9 0 3.48 25.88 13.59 o 2 9 0 221.77 190.37 17.21 o 3 9 0 210.73 195.03 18.32 o 4 9 0 603.79 666.75 29.37 o 5 9 0 224.79 210.18 43.67 o 0 10 0 20.12 18.10 23.02 o 1 10 0 1.68 -2.13 16.10 o 2 10 0 47.86 31.65 15.84 o 3 10 0 401.26 408.79 27.69 o 4 10 0 5.10 34.48 28.47 o -9 0 1 1945.94 2005.26 82.02 o -7 0 1 995.55 1016.88 26.61 o -5 0 1 775.89 762.48 14.42 o -3 0 1 12435.47 12477.07 137.17 o -1 0 1 18657.13 18851.51 247.34 o 1 0 1 5276.21 5134.84 52.94 o 3 0 1 34836.58 35974.12 404.92 o 5 0 1 6097.37 5914.81 70.06 o 7 0 1 902.10 816.27 30.90 o 9 0 1 375.31 415.94 41.41 o -10 1 1 73.14 95.45 23.75 o -9 1 1 38.83 29.24 15.46 o -8 1 1 1300.37 1303.09 34.74 o -7 1 1 3.76 0.29 6.62 o -6 1 1 4658.22 4803.88 44.91 o -5 1 1 65.00 72.32 4.79 o -4 1 1 4102.96 3977.58 38.56 o -3 1 1 1514.99 1632.77 18.18 o -2 1 1 16.33 28.48 2.99 o -1 1 1 2512.95 2641.41 22.84 o 0 1 1 12505.66 13280.12 100.52 o 1 1 1 30.53 40.65 1.73 o 2 1 1 1817.83 2081.39 21.06 o 3 1 1 3323.40 3538.41 33.60 o 4 1 1 3794.03 4008.69 40.29 o 5 1 1 180.20 158.03 7.35 o 6 1 1 4665.73 4520.48 69.66 o 7 1 1 69.56 82.32 10.35 o 8 1 1 1468.48 1468.76 37.01 o 9 1 1 126.23 99.19 26.10 o 10 1 1 51.43 82.67 26.83 o -10 2 1 4.74 -14.00 21.08 o -9 2 1 18.51 27.75 15.94 o -8 2 1 745.16 783.79 27.80 o -7 2 1 597.51 648.78 19.69 o -6 2 1 157.81 171.47 11.32 o -5 2 1 383.69 325.05 7.85 o -4 2 1 4153.07 3894.01 37.24 o -3 2 1 344.02 462.06 7.94 o -2 2 1 6003.19 5892.24 53.49 o -1 2 1 3034.65 3054.54 32.32 o 0 2 1 4095.00 4578.82 44.21 o 1 2 1 2633.83 2844.94 34.79 o 2 2 1 1915.09 1817.36 22.20 o 3 2 1 1106.25 1293.08 16.65 o 4 2 1 1769.75 1685.83 20.15 o 5 2 1 859.63 776.11 13.68 o 6 2 1 383.32 366.20 11.92 o 7 2 1 220.35 245.74 13.86 o 8 2 1 323.56 380.10 21.19 o 9 2 1 254.90 234.66 21.41 o 10 2 1 637.18 736.75 76.56 o -10 3 1 64.02 83.33 36.64 o -9 3 1 94.66 96.72 18.46 o -8 3 1 53.23 54.72 14.98 o -7 3 1 195.74 199.32 14.78 o -6 3 1 399.00 417.83 16.09 o -5 3 1 331.81 305.31 11.22 o -4 3 1 7.40 5.08 4.30 o -3 3 1 2130.63 2074.01 26.06 o -2 3 1 1006.20 896.55 11.90 o -1 3 1 9787.45 10257.27 92.24 o 0 3 1 2004.54 2201.01 23.70 o 1 3 1 14890.89 15669.56 158.82 o 2 3 1 2809.46 2833.86 36.24 o 3 3 1 1398.82 1266.63 21.35 o 4 3 1 492.80 474.88 15.22 o 5 3 1 87.22 84.27 6.62 o 6 3 1 168.88 167.35 12.02 o 7 3 1 847.24 838.47 24.27 o 8 3 1 93.78 100.29 16.83 o 9 3 1 244.94 252.26 22.34 o 10 3 1 107.03 102.45 28.72 o -9 4 1 65.65 79.28 21.59 o -8 4 1 241.53 238.82 19.82 o -7 4 1 12.66 25.31 12.03 o -6 4 1 1509.44 1444.63 29.36 o -5 4 1 44.98 44.05 8.68 o -4 4 1 523.63 545.23 14.13 o -3 4 1 1621.45 1670.96 22.53 o -2 4 1 4551.14 4700.45 52.48 o -1 4 1 352.11 483.40 9.41 o 0 4 1 13134.94 13658.26 120.87 o 1 4 1 1011.70 1116.11 16.10 o 2 4 1 2315.26 2225.23 29.22 o 3 4 1 1141.51 1181.30 21.17 o 4 4 1 45.70 74.62 8.18 o 5 4 1 838.88 848.25 19.65 o 6 4 1 75.42 73.58 11.77 o 7 4 1 5.41 8.32 11.61 o 8 4 1 3.02 -15.82 15.82 o 9 4 1 30.96 60.71 18.80 o -9 5 1 21.71 48.57 34.42 o -8 5 1 369.27 389.12 29.82 o -7 5 1 183.16 203.69 20.38 o -6 5 1 991.44 1012.08 27.52 o -5 5 1 918.82 883.22 22.52 o -4 5 1 38.64 37.82 8.04 o -3 5 1 6174.44 6128.45 75.30 o -2 5 1 2.44 7.52 5.21 o -1 5 1 2087.54 2074.58 26.23 o 0 5 1 33.82 57.10 5.50 o 1 5 1 110.34 112.74 8.48 o 2 5 1 2783.07 2876.85 40.47 o 3 5 1 931.07 922.42 20.62 o 4 5 1 2529.65 2451.42 37.22 o 5 5 1 1111.49 1061.94 24.83 o 6 5 1 55.94 52.04 13.93 o 7 5 1 53.13 33.24 15.13 o 8 5 1 413.49 489.39 32.53 o 9 5 1 390.19 407.92 47.13 o -8 6 1 63.64 107.78 29.33 o -7 6 1 831.06 888.88 45.63 o -6 6 1 89.78 63.54 19.57 o -5 6 1 2719.22 2684.35 51.94 o -4 6 1 1332.84 1315.79 28.19 o -3 6 1 1344.67 1321.05 25.05 o -2 6 1 444.37 462.28 12.91 o -1 6 1 361.17 358.49 11.50 o 0 6 1 1088.81 1120.16 23.95 o 1 6 1 647.89 669.55 15.90 o 2 6 1 2138.00 2159.80 33.59 o 3 6 1 283.38 292.07 13.67 o 4 6 1 257.78 251.12 14.05 o 5 6 1 1719.39 1707.32 36.41 o 6 6 1 110.71 93.65 17.52 o 7 6 1 1804.24 1859.71 49.85 o 8 6 1 6.18 4.26 26.36 o -8 7 1 583.02 647.46 42.93 o -7 7 1 345.26 380.36 56.86 o -6 7 1 366.56 372.70 27.96 o -5 7 1 33.64 50.61 14.95 o -4 7 1 295.35 296.48 16.74 o -3 7 1 332.76 344.26 16.69 o -2 7 1 1485.10 1503.13 34.38 o -1 7 1 123.88 122.21 9.68 o 0 7 1 258.22 234.82 11.15 o 1 7 1 14.29 12.35 7.94 o 2 7 1 2142.06 2145.74 36.80 o 3 7 1 375.66 381.75 17.59 o 4 7 1 2436.65 2317.18 48.09 o 5 7 1 0.97 -6.81 14.85 o 6 7 1 267.18 247.07 22.54 o 7 7 1 95.16 91.21 23.81 o -7 8 1 254.42 251.16 30.84 o -6 8 1 104.21 103.70 27.66 o -5 8 1 230.46 227.65 19.80 o -4 8 1 33.28 29.65 13.48 o -3 8 1 45.73 55.80 13.26 o -2 8 1 1379.40 1312.64 31.09 o -1 8 1 85.35 84.14 14.18 o 0 8 1 803.97 894.42 23.20 o 1 8 1 100.85 131.56 13.79 o 2 8 1 228.78 255.57 16.53 o 3 8 1 200.28 202.32 16.45 o 4 8 1 101.23 77.65 14.70 o 5 8 1 500.52 515.17 31.75 o 6 8 1 50.16 77.70 32.29 o 7 8 1 117.70 118.55 37.27 o -5 9 1 265.51 256.19 26.96 o -4 9 1 437.67 436.32 25.36 o -3 9 1 874.03 911.77 32.07 o -2 9 1 250.73 293.91 23.41 o -1 9 1 1450.78 1409.63 34.56 o 0 9 1 158.65 160.20 18.15 o 1 9 1 1350.27 1372.51 55.50 o 2 9 1 11.45 3.25 13.77 o 3 9 1 521.23 508.53 23.03 o 4 9 1 15.05 -3.71 14.79 o 5 9 1 145.04 101.62 23.45 o -4 10 1 278.38 290.95 33.83 o -3 10 1 0.20 -5.80 18.32 o -2 10 1 499.29 521.88 33.51 o -1 10 1 11.87 -2.21 16.04 o 0 10 1 684.38 686.30 29.38 o 1 10 1 1.45 1.75 16.10 o 2 10 1 363.40 384.62 22.34 o 3 10 1 14.70 30.33 19.88 o 4 10 1 91.02 108.39 32.33 o -10 0 2 615.83 621.64 66.07 o -8 0 2 83.99 97.09 15.60 o -6 0 2 3643.71 3482.52 46.10 o -4 0 2 478.14 397.45 9.70 o -2 0 2 8070.41 8337.34 103.79 o 0 0 2 6296.23 6462.35 93.95 o 2 0 2 131114.02 113732.22 1708.51 o 4 0 2 553.33 481.13 11.67 o 6 0 2 579.22 630.44 18.52 o 8 0 2 179.38 214.21 30.99 o 10 0 2 63.31 87.68 46.93 o -10 1 2 10.74 12.72 21.68 o -9 1 2 23.79 11.70 15.50 o -8 1 2 931.43 967.52 33.60 o -7 1 2 315.37 313.33 9.94 o -6 1 2 511.58 491.78 10.68 o -5 1 2 2053.88 1928.17 21.71 o -4 1 2 2.22 -0.84 3.03 o -3 1 2 17790.85 17915.66 155.79 o -2 1 2 4437.61 4675.22 39.31 o -1 1 2 15543.82 16370.68 139.49 o 0 1 2 2423.80 2615.00 23.18 o 1 1 2 115.27 116.84 2.94 o 2 1 2 11587.76 11709.37 118.28 o 3 1 2 201.52 231.30 5.38 o 4 1 2 666.52 604.55 10.25 o 5 1 2 218.21 264.68 7.77 o 6 1 2 25.95 25.97 5.31 o 7 1 2 138.77 150.77 14.44 o 8 1 2 62.32 38.77 13.84 o 9 1 2 862.46 839.28 37.21 o 10 1 2 102.79 153.47 61.13 o -10 2 2 40.87 13.81 23.24 o -9 2 2 301.12 317.61 22.27 o -8 2 2 26.69 25.10 12.62 o -7 2 2 160.00 163.87 11.17 o -6 2 2 7.27 2.06 5.42 o -5 2 2 4599.64 4559.06 45.95 o -4 2 2 3433.65 3534.04 37.31 o -3 2 2 1001.81 805.06 10.83 o -2 2 2 10987.52 11075.92 101.33 o -1 2 2 2706.14 2789.58 26.81 o 0 2 2 837.73 845.84 9.93 o 1 2 2 6909.99 7139.10 68.74 o 2 2 2 101.41 134.03 4.52 o 3 2 2 124.21 136.57 4.30 o 4 2 2 46.07 54.47 4.08 o 5 2 2 1238.96 1218.51 17.69 o 6 2 2 10.34 18.31 7.78 o 7 2 2 1715.53 1764.37 33.06 o 8 2 2 212.70 225.34 19.13 o 9 2 2 257.45 273.78 22.28 o 10 2 2 236.85 192.49 38.39 o -10 3 2 107.90 119.05 49.65 o -9 3 2 4.75 9.84 16.56 o -8 3 2 1403.88 1461.01 34.38 o -7 3 2 575.78 578.12 23.49 o -6 3 2 1086.76 1035.04 19.88 o -5 3 2 1.47 0.66 4.99 o -4 3 2 1086.46 1012.32 16.65 o -3 3 2 479.14 518.67 9.21 o -2 3 2 87.94 93.44 3.76 o -1 3 2 299.33 349.95 7.30 o 0 3 2 42.53 47.21 3.24 o 1 3 2 1181.99 1078.50 13.32 o 2 3 2 6681.25 6891.41 75.56 o 3 3 2 1.16 4.60 4.31 o 4 3 2 8091.32 7953.18 90.75 o 5 3 2 423.08 440.65 14.68 o 6 3 2 3313.06 3309.60 52.98 o 7 3 2 89.97 112.31 13.05 o 8 3 2 336.26 331.43 21.50 o 9 3 2 2.38 15.80 17.02 o -9 4 2 667.56 821.58 52.59 o -8 4 2 51.15 41.12 16.83 o -7 4 2 1358.58 1353.82 34.46 o -6 4 2 254.90 254.59 14.04 o -5 4 2 350.81 413.27 13.94 o -4 4 2 99.25 80.04 7.70 o -3 4 2 890.86 960.94 15.56 o -2 4 2 1197.00 1262.44 17.66 o -1 4 2 23.02 32.95 3.92 o 0 4 2 2583.60 2725.70 28.49 o 1 4 2 7862.86 8933.53 87.69 o 2 4 2 761.51 730.24 14.61 o 3 4 2 4999.42 4825.61 65.33 o 4 4 2 795.86 819.17 17.89 o 5 4 2 4924.66 4443.92 80.05 o 6 4 2 310.24 294.76 15.80 o 7 4 2 398.39 376.49 21.25 o 8 4 2 206.89 242.61 22.90 o 9 4 2 63.40 38.05 22.01 o -9 5 2 1.05 -0.59 32.67 o -8 5 2 52.50 29.13 21.05 o -7 5 2 271.57 290.29 21.89 o -6 5 2 1482.24 1444.39 33.11 o -5 5 2 1172.28 1119.04 23.67 o -4 5 2 1194.86 1163.50 21.80 o -3 5 2 4121.76 4053.60 50.26 o -2 5 2 47.20 40.35 5.35 o -1 5 2 876.79 840.80 13.99 o 0 5 2 2606.73 2582.08 30.97 o 1 5 2 1394.20 1388.14 23.89 o 2 5 2 628.14 634.90 13.89 o 3 5 2 1105.11 1088.34 22.67 o 4 5 2 181.14 172.71 11.59 o 5 5 2 669.18 629.03 19.17 o 6 5 2 1519.51 1456.55 36.15 o 7 5 2 158.19 146.74 17.76 o 8 5 2 330.91 290.31 28.09 o 9 5 2 130.63 168.99 82.74 o -8 6 2 42.23 37.53 24.24 o -7 6 2 171.60 142.15 28.52 o -6 6 2 63.99 78.97 15.11 o -5 6 2 3.33 21.27 11.54 o -4 6 2 288.42 260.05 18.32 o -3 6 2 7.88 13.70 7.50 o -2 6 2 11194.41 11191.19 119.40 o -1 6 2 347.55 397.39 12.86 o 0 6 2 1847.72 1895.31 33.85 o 1 6 2 32.83 18.42 6.60 o 2 6 2 79.08 90.39 8.99 o 3 6 2 1422.71 1389.83 27.83 o 4 6 2 177.76 177.92 15.13 o 5 6 2 217.92 243.35 21.63 o 6 6 2 433.17 377.79 26.05 o 7 6 2 6.04 33.32 21.74 o 8 6 2 936.01 941.02 58.80 o -8 7 2 44.23 -13.08 34.28 o -7 7 2 306.66 278.13 29.59 o -6 7 2 39.77 43.51 20.41 o -5 7 2 876.71 858.47 32.51 o -4 7 2 312.26 322.88 16.97 o -3 7 2 258.40 277.86 14.87 o -2 7 2 562.64 553.92 17.85 o -1 7 2 806.85 803.57 18.32 o 0 7 2 6.63 3.90 7.51 o 1 7 2 4026.95 4039.23 53.88 o 2 7 2 156.50 162.34 13.32 o 3 7 2 1072.68 1025.47 26.82 o 4 7 2 374.00 388.63 28.17 o 5 7 2 353.77 325.69 29.23 o 6 7 2 0.51 14.97 17.43 o 7 7 2 118.51 144.00 23.63 o -7 8 2 413.42 425.87 37.13 o -6 8 2 70.80 78.36 20.29 o -5 8 2 116.09 100.83 17.50 o -4 8 2 709.55 671.14 26.17 o -3 8 2 83.72 64.62 13.71 o -2 8 2 581.61 628.10 22.03 o -1 8 2 213.28 262.77 16.38 o 0 8 2 705.34 726.60 21.07 o 1 8 2 358.46 349.95 17.76 o 2 8 2 249.82 270.79 16.93 o 3 8 2 819.39 755.90 24.77 o 4 8 2 83.98 68.64 14.78 o 5 8 2 94.18 88.83 17.01 o 6 8 2 72.99 87.36 27.25 o 7 8 2 1.90 1.23 48.16 o -5 9 2 6.82 -19.19 19.19 o -4 9 2 225.50 251.81 26.03 o -3 9 2 1158.01 1137.22 35.57 o -2 9 2 1.06 -5.22 13.22 o -1 9 2 427.28 472.85 24.02 o 0 9 2 319.30 317.14 27.70 o 1 9 2 2.36 -2.62 13.11 o 2 9 2 603.28 633.22 24.80 o 3 9 2 2.71 13.70 17.29 o 4 9 2 636.03 627.63 28.24 o 5 9 2 13.25 8.57 21.15 o -4 10 2 0.22 22.82 25.30 o -3 10 2 13.01 -18.28 18.28 o -2 10 2 110.39 133.48 22.56 o -1 10 2 26.00 22.70 19.11 o 0 10 2 56.73 37.97 20.48 o 1 10 2 567.72 630.36 28.17 o 2 10 2 54.24 29.13 15.88 o 3 10 2 224.10 212.37 30.50 o 4 10 2 56.79 1.23 32.11 o -9 0 3 1302.56 1343.49 64.55 o -7 0 3 1369.20 1394.05 25.60 o -5 0 3 180.66 181.46 8.20 o -3 0 3 0.06 48.44 7.41 o -1 0 3 3746.99 3834.59 57.73 o 1 0 3 1129.10 1081.64 17.91 o 3 0 3 2561.92 2218.57 30.79 o 5 0 3 18205.56 18457.05 270.50 o 7 0 3 1269.88 1270.17 42.06 o 9 0 3 182.90 302.01 56.80 o -10 1 3 312.04 302.80 29.17 o -9 1 3 48.50 49.52 17.78 o -8 1 3 299.94 313.21 15.44 o -7 1 3 40.69 62.89 7.17 o -6 1 3 1713.70 1747.84 23.47 o -5 1 3 321.45 312.96 8.14 o -4 1 3 437.80 463.97 8.68 o -3 1 3 84.59 104.04 3.98 o -2 1 3 120.28 137.40 4.41 o -1 1 3 45.58 56.06 1.96 o 0 1 3 3118.37 3274.52 26.85 o 1 1 3 6930.67 7130.68 61.36 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