data_2241493 _cell_angle_alpha 90.000 _cell_angle_beta 112.144 _cell_angle_gamma 90.000 _cell_length_a 7.1033 _cell_length_b 12.0526 _cell_length_c 7.4032 _exptl_crystal_F_000 508.00 _reflns_d_resolution_high 0.7570 _cod_data_source_file nr2064Isup2.hkl _cod_data_source_block I _shelx_title ' Imw012_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.84 _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 10668.07 10639.81 200.86 o 4 0 0 3787.08 3772.99 88.75 o 6 0 0 13627.84 13583.47 373.96 o 8 0 0 281.22 318.68 30.53 o 1 1 0 16797.45 16766.15 260.92 o 2 1 0 707.30 779.14 12.02 o 3 1 0 4671.29 4669.70 65.23 o 4 1 0 17692.99 17739.66 265.59 o 5 1 0 10663.90 10831.07 189.56 o 6 1 0 1308.43 1345.11 33.03 o 7 1 0 34.81 33.45 10.94 o 8 1 0 136.83 155.89 18.73 o 0 2 0 10515.60 10175.05 264.06 o 1 2 0 1930.02 1945.80 24.27 o 2 2 0 779.22 786.45 10.98 o 3 2 0 8134.14 7857.14 112.79 o 4 2 0 640.86 664.80 14.64 o 5 2 0 7522.44 7414.23 128.48 o 6 2 0 4182.18 4079.09 90.85 o 7 2 0 208.47 209.76 16.41 o 8 2 0 3568.63 3596.62 115.75 o 1 3 0 6723.25 6919.95 79.21 o 2 3 0 9665.17 9514.22 115.76 o 3 3 0 9113.31 8994.73 124.14 o 4 3 0 5708.28 5779.44 90.41 o 5 3 0 98.40 114.92 8.18 o 6 3 0 32.66 32.43 11.21 o 7 3 0 2234.04 2203.74 65.43 o 8 3 0 295.34 327.93 24.55 o 0 4 0 8293.99 8352.59 130.41 o 1 4 0 325.28 387.94 9.56 o 2 4 0 7317.01 6998.53 86.11 o 3 4 0 1827.80 1793.83 26.12 o 4 4 0 1806.83 1805.52 31.29 o 5 4 0 7232.87 7291.92 138.55 o 6 4 0 27.18 31.89 11.39 o 7 4 0 1501.86 1440.71 52.67 o 8 4 0 8231.19 7890.38 260.10 o 1 5 0 11279.75 11359.08 133.87 o 2 5 0 1250.65 1294.53 18.74 o 3 5 0 23999.99 24784.66 340.42 o 4 5 0 9576.35 9511.19 143.64 o 5 5 0 735.65 739.68 21.82 o 6 5 0 124.26 99.41 12.44 o 7 5 0 1139.15 1024.87 47.05 o 8 5 0 471.45 411.84 32.18 o 0 6 0 20275.29 19746.32 325.49 o 1 6 0 13373.28 13057.90 157.10 o 2 6 0 19071.40 18632.24 224.76 o 3 6 0 29.36 50.10 5.15 o 4 6 0 6678.42 6735.52 104.93 o 5 6 0 4011.04 3870.63 84.49 o 6 6 0 687.43 691.30 26.81 o 7 6 0 1807.32 1837.80 65.10 o 8 6 0 78.49 81.62 26.47 o 1 7 0 24644.50 24498.38 302.96 o 2 7 0 3096.94 3089.51 44.03 o 3 7 0 329.17 356.54 9.62 o 4 7 0 83.51 87.06 7.35 o 5 7 0 8037.09 7673.18 174.21 o 6 7 0 6162.48 6306.22 175.72 o 7 7 0 1454.24 1408.18 83.23 o 0 8 0 5728.80 5719.10 104.15 o 1 8 0 1194.31 1179.80 20.32 o 2 8 0 324.91 360.57 10.35 o 3 8 0 3219.27 3091.42 49.58 o 4 8 0 1530.57 1532.38 34.22 o 5 8 0 1565.77 1523.87 42.94 o 6 8 0 5656.92 5258.44 180.14 o 7 8 0 810.82 731.84 69.96 o 1 9 0 466.94 504.10 12.79 o 2 9 0 2181.52 2138.45 35.16 o 3 9 0 3909.27 3947.76 73.53 o 4 9 0 1706.78 1709.38 41.79 o 5 9 0 3488.21 3598.75 100.57 o 6 9 0 5.17 12.49 21.89 o 7 9 0 3372.49 3210.72 220.35 o 0 10 0 76.24 78.95 10.66 o 1 10 0 6357.81 6372.71 96.80 o 2 10 0 672.53 675.49 19.95 o 3 10 0 384.04 416.07 19.06 o 4 10 0 3317.03 3322.12 77.65 o 5 10 0 137.34 130.24 16.41 o 6 10 0 1019.09 997.99 95.56 o 1 11 0 4401.15 4313.52 77.31 o 2 11 0 3219.94 3114.93 64.69 o 3 11 0 6166.14 5831.59 122.28 o 4 11 0 105.96 89.20 16.35 o 5 11 0 5.52 2.53 16.48 o 6 11 0 2498.20 2435.51 117.28 o 0 12 0 1203.20 1318.70 48.01 o 1 12 0 113.80 140.00 14.04 o 2 12 0 17228.22 17038.80 333.63 o 3 12 0 9.04 15.81 11.28 o 4 12 0 7996.51 8096.21 213.13 o 5 12 0 2.45 5.37 20.06 o 1 13 0 3629.10 3736.35 93.17 o 2 13 0 4260.19 4254.53 102.83 o 3 13 0 5830.75 5749.99 129.80 o 4 13 0 0.52 29.93 32.12 o 5 13 0 4.80 2.87 26.31 o 0 14 0 121.82 125.57 32.87 o 1 14 0 2022.51 2111.74 69.86 o 2 14 0 428.30 409.81 27.49 o 3 14 0 117.46 121.46 18.56 o 4 14 0 1105.68 1093.57 70.60 o 1 15 0 92.19 104.95 29.67 o 2 15 0 1476.90 1524.97 72.22 o -9 0 1 942.28 1017.26 78.95 o -7 0 1 3786.22 3659.00 140.52 o -5 0 1 1993.57 2176.04 61.14 o -3 0 1 154.21 171.66 7.90 o -1 0 1 9964.18 10261.85 248.09 o 1 0 1 66732.15 71768.86 1382.50 o 3 0 1 3587.37 3463.70 67.95 o 5 0 1 19489.96 18944.03 461.93 o 7 0 1 14102.90 14514.74 462.95 o -8 1 1 483.66 531.74 24.99 o -7 1 1 373.40 362.19 18.27 o -6 1 1 1219.92 1221.70 33.01 o -5 1 1 39.78 55.95 6.62 o -4 1 1 8202.19 8144.06 150.01 o -3 1 1 18323.77 18497.36 299.83 o -2 1 1 2789.28 2887.21 50.10 o -1 1 1 485.99 534.24 13.31 o 0 1 1 14560.29 14829.04 282.27 o 1 1 1 10194.84 10306.54 129.85 o 2 1 1 38388.01 39078.84 507.60 o 3 1 1 3326.91 3390.31 47.24 o 4 1 1 1286.58 1387.51 24.53 o 5 1 1 4426.71 4432.40 76.72 o 6 1 1 6205.94 6060.01 135.53 o 7 1 1 7.76 37.22 12.65 o 8 1 1 2452.65 2401.58 78.82 o -8 2 1 103.95 113.13 15.07 o -7 2 1 4475.64 4393.81 110.35 o -6 2 1 3157.74 3080.82 70.39 o -5 2 1 4998.83 5106.96 102.57 o -4 2 1 16421.31 16587.63 289.82 o -3 2 1 12153.21 11761.01 190.08 o -2 2 1 20720.15 20643.65 324.61 o -1 2 1 16999.11 16665.66 207.29 o 0 2 1 294.02 315.09 6.11 o 1 2 1 827.78 851.22 11.59 o 2 2 1 26181.74 26431.64 309.14 o 3 2 1 26.63 41.15 4.10 o 4 2 1 116.08 158.57 6.60 o 5 2 1 2000.71 2046.90 39.76 o 6 2 1 2924.30 3059.04 76.29 o 7 2 1 752.44 752.73 29.81 o 8 2 1 64.87 83.43 19.26 o -8 3 1 9282.03 9522.26 287.69 o -7 3 1 65.95 75.75 11.86 o -6 3 1 14168.22 14215.13 309.78 o -5 3 1 893.63 869.79 20.57 o -4 3 1 7724.76 7427.46 131.84 o -3 3 1 1294.50 1318.62 23.67 o -2 3 1 24155.49 24133.31 321.50 o -1 3 1 6141.62 6124.27 82.26 o 0 3 1 18.37 32.63 3.04 o 1 3 1 1180.15 1219.59 16.01 o 2 3 1 48.68 66.88 3.66 o 3 3 1 92.77 115.98 5.09 o 4 3 1 941.03 993.52 18.53 o 5 3 1 4194.12 4223.83 78.22 o 6 3 1 2682.37 2787.35 67.78 o 7 3 1 1072.09 1074.86 35.15 o 8 3 1 570.25 690.79 42.26 o -8 4 1 12.07 24.06 20.64 o -7 4 1 12692.66 12983.47 310.68 o -6 4 1 301.34 318.69 23.08 o -5 4 1 28.49 28.25 6.05 o -4 4 1 673.72 720.60 16.61 o -3 4 1 15610.59 15121.00 232.20 o -2 4 1 3193.65 3126.01 42.26 o -1 4 1 20696.02 20567.40 238.85 o 0 4 1 14734.64 14654.45 165.94 o 1 4 1 5568.46 5623.10 69.12 o 2 4 1 2160.77 2145.64 27.51 o 3 4 1 5820.87 5803.09 75.11 o 4 4 1 1045.11 1023.46 19.32 o 5 4 1 942.22 923.32 23.08 o 6 4 1 229.60 248.44 14.91 o 7 4 1 253.73 263.62 21.87 o 8 4 1 224.69 221.37 37.61 o -8 5 1 1581.11 1589.18 77.30 o -7 5 1 1482.56 1580.51 49.98 o -6 5 1 774.53 794.25 29.25 o -5 5 1 342.87 348.77 13.58 o -4 5 1 55.56 83.56 8.14 o -3 5 1 25708.08 26161.42 353.09 o -2 5 1 16203.66 15954.13 203.65 o -1 5 1 288.79 359.03 9.19 o 0 5 1 4738.27 4741.67 56.23 o 1 5 1 1831.65 1905.36 25.81 o 2 5 1 6814.34 6819.75 85.09 o 3 5 1 9400.10 9121.67 122.58 o 4 5 1 18293.43 17852.46 262.74 o 5 5 1 1359.12 1414.72 33.02 o 6 5 1 966.14 926.80 38.12 o 7 5 1 727.99 817.92 45.38 o -8 6 1 1440.25 1484.45 86.55 o -7 6 1 82.26 87.60 14.87 o -6 6 1 2229.31 2192.96 58.81 o -5 6 1 133.14 115.05 10.96 o -4 6 1 754.14 727.02 18.65 o -3 6 1 420.57 456.35 10.95 o -2 6 1 45.33 67.03 4.83 o -1 6 1 3703.28 3705.80 48.78 o 0 6 1 1546.40 1553.42 21.64 o 1 6 1 13925.70 13403.21 164.61 o 2 6 1 7199.02 7088.85 95.18 o 3 6 1 18587.06 18260.55 243.31 o 4 6 1 2333.70 2260.49 40.21 o 5 6 1 7813.01 7584.40 162.74 o 6 6 1 328.61 314.55 20.83 o 7 6 1 4227.37 4230.77 151.00 o -8 7 1 47.12 55.65 46.47 o -7 7 1 983.66 1062.57 45.02 o -6 7 1 308.23 302.99 21.64 o -5 7 1 1632.73 1575.28 43.14 o -4 7 1 3507.57 3437.93 61.07 o -3 7 1 231.98 252.58 9.57 o -2 7 1 78.63 98.34 7.04 o -1 7 1 21950.67 21785.12 268.70 o 0 7 1 15197.10 15019.15 178.32 o 1 7 1 6219.31 6154.28 77.59 o 2 7 1 9276.75 9108.70 125.91 o 3 7 1 835.08 845.05 16.65 o 4 7 1 1801.29 1777.80 35.39 o 5 7 1 625.06 627.24 27.38 o 6 7 1 10392.09 9914.39 334.22 o 7 7 1 562.21 584.02 48.39 o -7 8 1 327.38 312.44 39.04 o -6 8 1 12.88 22.63 13.23 o -5 8 1 18264.45 17376.24 358.96 o -4 8 1 3597.24 3552.77 62.53 o -3 8 1 2036.88 2033.21 35.44 o -2 8 1 3837.53 3930.15 62.33 o -1 8 1 114.69 115.98 7.03 o 0 8 1 1679.73 1638.12 24.55 o 1 8 1 15831.16 15464.66 195.19 o 2 8 1 1458.82 1410.72 25.42 o 3 8 1 148.72 175.06 10.06 o 4 8 1 244.58 251.30 11.90 o 5 8 1 36.78 46.70 12.63 o 6 8 1 711.98 737.12 34.26 o 7 8 1 2558.28 2588.73 124.18 o -7 9 1 11.31 28.06 36.43 o -6 9 1 4934.43 4851.98 150.75 o -5 9 1 210.80 231.60 19.62 o -4 9 1 13596.16 13330.84 248.60 o -3 9 1 1667.48 1700.76 34.00 o -2 9 1 1727.36 1766.30 31.32 o -1 9 1 540.18 549.71 14.35 o 0 9 1 3873.76 3947.17 54.83 o 1 9 1 315.62 334.15 11.06 o 2 9 1 169.39 169.68 9.29 o 3 9 1 1036.45 1043.30 28.40 o 4 9 1 2129.62 2058.70 54.86 o 5 9 1 1107.05 1126.61 42.59 o 6 9 1 1805.61 1787.89 77.55 o -7 10 1 3238.60 3168.37 179.84 o -6 10 1 3846.07 3674.91 129.61 o -5 10 1 7521.86 7156.36 192.44 o -4 10 1 107.86 117.40 12.56 o -3 10 1 3540.69 3432.59 67.04 o -2 10 1 2756.59 2756.75 59.06 o -1 10 1 873.79 908.66 21.36 o 0 10 1 15205.00 15467.04 225.92 o 1 10 1 2440.35 2397.57 45.96 o 2 10 1 749.38 777.52 23.05 o 3 10 1 891.06 905.73 27.04 o 4 10 1 650.67 658.34 25.83 o 5 10 1 1.61 -25.85 18.52 o 6 10 1 57.34 43.32 25.07 o -6 11 1 57.09 45.15 26.77 o -5 11 1 1301.61 1272.70 55.46 o -4 11 1 186.71 222.92 18.25 o -3 11 1 15.67 32.15 9.89 o -2 11 1 11249.94 11532.22 215.42 o -1 11 1 8095.31 8381.36 149.28 o 0 11 1 1137.21 1165.69 29.20 o 1 11 1 2157.58 2152.61 47.09 o 2 11 1 778.64 743.06 26.14 o 3 11 1 160.37 139.41 14.78 o 4 11 1 9387.67 9585.58 221.20 o 5 11 1 454.46 532.83 40.78 o -6 12 1 4.28 0.55 42.92 o -5 12 1 550.80 560.61 33.43 o -4 12 1 56.62 39.10 14.91 o -3 12 1 442.48 452.14 20.13 o -2 12 1 18.65 18.01 11.24 o -1 12 1 4570.51 4685.25 93.90 o 0 12 1 34.23 51.66 11.75 o 1 12 1 1551.00 1566.50 41.59 o 2 12 1 0.11 19.24 12.31 o 3 12 1 17208.91 16673.47 348.14 o 4 12 1 146.89 163.69 17.49 o 5 12 1 4505.26 4684.45 177.06 o -5 13 1 747.73 788.38 52.37 o -4 13 1 245.10 240.08 28.58 o -3 13 1 169.02 173.05 15.60 o -2 13 1 7211.59 7237.42 165.11 o -1 13 1 4495.86 4627.89 107.64 o 0 13 1 717.59 806.75 40.41 o 1 13 1 401.16 429.91 25.00 o 2 13 1 1292.12 1260.55 42.23 o 3 13 1 13.81 11.66 14.19 o 4 13 1 7378.12 6899.29 249.40 o -4 14 1 155.21 159.78 33.20 o -3 14 1 1228.74 1177.54 45.14 o -2 14 1 1269.13 1319.22 52.76 o -1 14 1 926.18 910.65 41.70 o 0 14 1 10594.65 10535.60 310.28 o 1 14 1 1102.27 1248.48 73.92 o 2 14 1 195.84 187.19 22.93 o 3 14 1 466.05 411.13 42.86 o -3 15 1 181.42 201.20 23.66 o -2 15 1 512.56 496.83 36.37 o -1 15 1 168.63 198.02 33.88 o 0 15 1 1166.09 1087.49 66.79 o 1 15 1 157.29 156.18 33.68 o 2 15 1 85.05 85.20 24.66 o -8 0 2 702.03 709.42 43.77 o -6 0 2 3239.81 3356.75 129.61 o -4 0 2 10377.28 9820.79 255.22 o -2 0 2 5633.31 5777.65 104.70 o 0 0 2 10338.72 10123.01 233.83 o 2 0 2 12258.87 12135.21 222.33 o 4 0 2 1742.55 1726.46 46.11 o 6 0 2 4738.59 4698.36 146.30 o -9 1 2 4593.40 4699.10 197.71 o -8 1 2 8.75 1.92 11.16 o -7 1 2 694.38 686.03 28.51 o -6 1 2 7334.65 7371.85 170.37 o -5 1 2 820.80 824.10 19.96 o -4 1 2 3201.71 3146.99 55.15 o -3 1 2 2537.30 2563.25 42.86 o -2 1 2 7309.58 7177.81 92.04 o -1 1 2 1069.78 1187.27 16.52 o 0 1 2 147.16 160.29 4.41 o 1 1 2 17704.13 18578.19 236.82 o 2 1 2 5636.15 5810.92 78.07 o 3 1 2 4280.70 4582.69 69.26 o 4 1 2 7519.07 7686.04 119.52 o 5 1 2 48.55 46.67 9.42 o 6 1 2 6.40 24.09 10.53 o 7 1 2 10324.41 11097.71 273.91 o -9 2 2 705.62 725.35 74.71 o -8 2 2 665.07 654.74 31.62 o -7 2 2 56.36 73.74 12.58 o -6 2 2 3093.75 3074.22 72.27 o -5 2 2 10795.94 10478.03 221.56 o -4 2 2 16283.12 16154.34 316.60 o -3 2 2 3160.70 3243.00 59.13 o -2 2 2 18995.46 18655.43 256.45 o -1 2 2 2560.74 2643.47 35.09 o 0 2 2 8530.32 8138.39 99.47 o 1 2 2 2.66 16.79 3.21 o 2 2 2 5078.23 5012.96 66.57 o 3 2 2 29323.88 29108.54 393.41 o 4 2 2 4509.80 4501.19 71.30 o 5 2 2 126.41 116.43 10.03 o 6 2 2 381.26 388.86 17.82 o 7 2 2 81.66 97.19 20.80 o -9 3 2 39.12 72.83 38.63 o -8 3 2 1613.50 1603.62 68.99 o -7 3 2 11828.70 11471.67 304.35 o -6 3 2 2489.21 2478.00 63.05 o -5 3 2 10140.56 9679.82 205.42 o -4 3 2 1095.64 1078.09 26.90 o -3 3 2 9697.50 9404.38 161.72 o -2 3 2 5939.38 5717.76 76.23 o -1 3 2 73355.52 77263.16 968.18 o 0 3 2 4741.25 4868.82 58.78 o 1 3 2 11235.79 11241.86 141.04 o 2 3 2 316.03 341.27 9.04 o 3 3 2 1086.91 1128.97 19.26 o 4 3 2 535.68 584.68 13.79 o 5 3 2 2084.39 2032.14 45.41 o 6 3 2 357.43 355.12 19.09 o 7 3 2 262.29 330.19 41.40 o -8 4 2 778.81 804.82 46.49 o -7 4 2 3018.48 2994.35 94.58 o -6 4 2 12776.22 12419.14 297.72 o -5 4 2 4734.52 4768.64 102.49 o -4 4 2 1069.88 1099.37 24.58 o -3 4 2 36.12 54.68 6.77 o -2 4 2 29324.32 29139.50 389.28 o -1 4 2 2500.06 2436.77 31.93 o 0 4 2 23043.29 23665.20 282.71 o 1 4 2 2464.26 2484.61 32.20 o 2 4 2 22.11 40.84 4.30 o 3 4 2 1270.62 1269.30 21.94 o 4 4 2 11818.83 11654.45 184.24 o 5 4 2 3018.75 3051.55 66.23 o 6 4 2 499.95 539.26 25.67 o 7 4 2 485.86 495.44 36.02 o -8 5 2 291.65 338.77 28.11 o -7 5 2 4482.23 4331.74 132.77 o -6 5 2 2266.87 2388.31 74.25 o -5 5 2 633.90 614.46 19.70 o -4 5 2 1009.13 1011.63 23.33 o -3 5 2 1128.55 1152.93 28.37 o -2 5 2 2089.94 2074.41 31.54 o -1 5 2 9748.87 9497.18 116.38 o 0 5 2 167.57 186.08 5.62 o 1 5 2 35.04 42.03 4.33 o 2 5 2 11875.38 11375.84 155.92 o 3 5 2 962.27 983.31 18.49 o 4 5 2 7944.40 7717.14 137.94 o 5 5 2 8408.62 8318.70 171.88 o 6 5 2 778.42 796.58 32.82 o 7 5 2 406.28 435.87 37.41 o -8 6 2 1558.15 1613.22 68.93 o -7 6 2 592.05 583.23 30.24 o -6 6 2 245.33 244.27 17.13 o -5 6 2 9073.04 9092.52 188.94 o -4 6 2 137.39 147.67 8.87 o -3 6 2 4810.98 4773.74 72.50 o -2 6 2 388.82 401.60 9.53 o -1 6 2 1237.99 1248.78 19.22 o 0 6 2 23.18 30.71 4.27 o 1 6 2 6967.22 6997.42 88.43 o 2 6 2 1958.51 1974.82 31.86 o 3 6 2 2535.42 2596.55 41.59 o 4 6 2 3866.96 3866.27 77.32 o 5 6 2 11.89 18.77 10.29 o 6 6 2 4573.98 4780.04 153.49 o 7 6 2 55.14 62.40 27.39 o -8 7 2 2427.67 2425.80 104.56 o -7 7 2 100.37 128.15 16.69 o -6 7 2 1028.98 984.38 31.35 o -5 7 2 1484.80 1474.39 36.39 o -4 7 2 331.05 335.15 13.86 o -3 7 2 3233.92 3256.13 51.14 o -2 7 2 202.08 233.69 8.03 o -1 7 2 2029.56 2059.68 30.22 o 0 7 2 11565.77 11471.34 143.83 o 1 7 2 3004.37 2932.01 44.16 o 2 7 2 709.11 703.07 16.58 o 3 7 2 3807.75 3746.11 64.85 o 4 7 2 671.33 708.24 24.23 o 5 7 2 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