data_2240570 _cell_angle_alpha 90.000 _cell_angle_beta 96.419 _cell_angle_gamma 90.000 _cell_length_a 10.3283 _cell_length_b 7.9868 _cell_length_c 13.0760 _exptl_crystal_F_000 764.00 _reflns_d_resolution_high 0.6797 _cod_data_source_file cv5485Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Z8_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.43 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 48508.30 56121.55 874.75 o 3 0 0 40882.58 44728.95 700.73 o 4 0 0 36106.83 38095.55 604.16 o 5 0 0 31962.08 33908.27 546.72 o 6 0 0 11914.80 12149.69 278.16 o 7 0 0 14373.98 14527.71 263.65 o 8 0 0 20181.43 19805.41 351.81 o 9 0 0 1329.63 1269.70 94.54 o 10 0 0 8529.50 8095.59 250.03 o 11 0 0 3695.80 3809.09 165.65 o 12 0 0 2045.70 2080.74 131.27 o 13 0 0 1838.69 1767.42 139.08 o 14 0 0 1037.48 989.97 125.02 o 15 0 0 1236.92 1195.47 134.39 o 1 1 0 409.27 397.88 9.44 o 2 1 0 413.67 538.99 20.00 o 3 1 0 7025.67 8698.53 270.22 o 4 1 0 83.75 85.39 17.60 o 5 1 0 28.75 12.21 11.37 o 6 1 0 82.06 77.82 14.54 o 7 1 0 79.88 85.25 17.69 o 8 1 0 930.95 902.86 48.53 o 9 1 0 134.32 127.71 33.14 o 10 1 0 435.03 389.83 41.79 o 11 1 0 1.81 24.15 47.72 o 12 1 0 375.16 454.04 58.53 o 13 1 0 101.31 37.65 56.78 o 14 1 0 185.05 75.17 62.71 o 0 2 0 32252.72 35803.56 573.21 o 1 2 0 14679.69 15261.55 141.79 o 2 2 0 16452.65 17788.86 164.73 o 3 2 0 21131.76 23920.68 450.26 o 4 2 0 44878.31 49706.96 543.98 o 5 2 0 4165.71 3847.86 95.88 o 6 2 0 11654.09 11889.29 177.59 o 7 2 0 10963.22 10978.15 306.31 o 8 2 0 8752.36 8572.26 146.08 o 9 2 0 5871.90 5695.25 114.28 o 10 2 0 2610.65 2650.78 77.94 o 11 2 0 4657.97 4367.50 106.23 o 12 2 0 2289.03 2283.21 83.22 o 13 2 0 1275.39 1331.17 94.86 o 14 2 0 1262.92 1211.10 134.39 o 1 3 0 475.97 912.04 47.01 o 2 3 0 47.07 82.37 11.38 o 3 3 0 889.54 888.13 28.00 o 4 3 0 2439.72 2649.06 45.52 o 5 3 0 57.45 55.80 25.71 o 6 3 0 151.12 185.62 27.61 o 7 3 0 300.86 406.05 35.42 o 8 3 0 191.47 157.08 33.55 o 9 3 0 267.66 252.91 35.35 o 10 3 0 572.72 601.92 46.66 o 11 3 0 108.91 119.36 38.97 o 12 3 0 104.47 76.47 54.14 o 13 3 0 33.67 -8.90 57.02 o 14 3 0 60.07 0.67 61.70 o 0 4 0 4064.68 6700.28 294.57 o 1 4 0 6246.93 6932.60 95.22 o 2 4 0 9483.57 10413.68 162.31 o 3 4 0 6901.98 7508.02 97.20 o 4 4 0 10126.84 10567.99 139.14 o 5 4 0 2013.14 2719.94 69.36 o 6 4 0 1698.23 2392.02 210.78 o 7 4 0 1937.96 2130.94 123.83 o 8 4 0 1167.75 1256.26 75.79 o 9 4 0 1344.42 1318.15 66.27 o 10 4 0 266.89 291.26 45.85 o 11 4 0 878.15 946.84 64.64 o 12 4 0 564.50 606.78 60.45 o 13 4 0 619.24 640.52 65.67 o 14 4 0 63.88 105.48 102.36 o 1 5 0 24.10 52.71 17.23 o 2 5 0 61.37 85.15 20.77 o 3 5 0 106.56 180.63 30.91 o 4 5 0 291.19 359.42 28.17 o 5 5 0 1198.91 1220.50 53.01 o 6 5 0 416.12 379.88 75.36 o 7 5 0 379.71 367.79 62.38 o 8 5 0 107.90 92.68 41.06 o 9 5 0 1.27 -48.88 62.15 o 10 5 0 51.45 -0.37 42.39 o 11 5 0 36.46 42.08 45.94 o 12 5 0 3.37 -1.13 50.87 o 13 5 0 5.40 -50.69 50.69 o 0 6 0 624.06 1604.12 96.11 o 3 6 0 1870.34 2399.84 211.86 o 5 6 0 16.80 94.75 39.93 o 6 6 0 79.69 138.21 41.63 o 7 6 0 2.47 90.42 42.21 o 8 6 0 0.25 51.70 42.88 o 9 6 0 67.43 71.25 46.41 o 10 6 0 8.27 45.32 65.38 o 11 6 0 10.26 -3.34 49.40 o 12 6 0 25.25 -32.73 51.21 o 1 7 0 110.99 151.74 41.49 o 2 7 0 0.16 27.51 39.79 o 3 7 0 25.54 0.25 39.03 o 4 7 0 86.84 14.36 40.56 o 5 7 0 8.94 31.28 40.91 o 6 7 0 195.56 246.50 69.34 o 7 7 0 132.05 155.30 61.83 o 8 7 0 7.39 39.41 47.31 o 9 7 0 155.77 114.87 51.80 o 10 7 0 31.90 5.06 77.45 o 11 7 0 226.21 147.82 84.00 o 0 8 0 1347.42 1584.58 136.74 o 1 8 0 4148.49 4069.67 135.64 o 2 8 0 1629.19 1758.19 133.30 o 3 8 0 1883.50 1897.14 119.89 o 4 8 0 2332.69 2568.44 106.30 o 5 8 0 1269.34 1252.33 102.25 o 6 8 0 2201.18 2192.77 89.39 o 7 8 0 1026.35 1134.24 73.17 o 8 8 0 599.43 550.93 76.45 o 9 8 0 883.75 940.79 75.92 o 10 8 0 518.88 639.65 98.06 o 1 9 0 96.63 139.02 66.29 o 2 9 0 1.21 -58.99 58.99 o 3 9 0 161.19 183.54 76.96 o 4 9 0 15.26 21.88 66.43 o 5 9 0 7.76 -46.81 52.48 o 6 9 0 319.85 242.88 60.29 o 7 9 0 234.06 164.12 59.75 o 8 9 0 65.26 16.33 68.34 o 9 9 0 6.11 -85.17 100.79 o 0 10 0 3997.43 4222.43 229.72 o 1 10 0 3396.88 3590.29 149.32 o 2 10 0 2715.94 2850.93 142.17 o 3 10 0 1450.05 1475.84 108.64 o 4 10 0 3177.33 3280.32 150.52 o 5 10 0 1507.55 1479.76 111.87 o 6 10 0 2085.14 2086.21 171.90 o 7 10 0 1510.62 1846.34 164.08 o 1 11 0 0.94 131.39 85.69 o 2 11 0 66.72 133.58 119.16 o 3 11 0 62.55 42.03 204.32 o 4 11 0 0.83 14.06 100.79 o -15 1 1 15.98 -81.26 85.17 o -14 1 1 35.50 -53.13 56.91 o -13 1 1 4.73 1.78 86.73 o -12 1 1 39.01 36.79 39.19 o -11 1 1 6.81 -13.28 35.73 o -10 1 1 252.49 247.26 38.24 o -9 1 1 156.49 224.17 36.32 o -8 1 1 1228.12 1198.57 55.05 o -7 1 1 502.31 529.17 28.13 o -6 1 1 563.10 594.07 26.22 o -5 1 1 38.98 81.15 14.25 o -4 1 1 2.04 -2.33 11.60 o -3 1 1 427.19 547.92 83.20 o -2 1 1 407.95 508.37 20.33 o -1 1 1 449.04 462.18 12.73 o 0 1 1 369.98 467.02 12.13 o 1 1 1 1271.01 1482.91 19.34 o 2 1 1 13.65 26.65 13.06 o 3 1 1 362.85 434.83 18.68 o 4 1 1 1704.08 1886.02 38.23 o 5 1 1 21.78 17.84 15.20 o 6 1 1 91.64 84.40 23.10 o 7 1 1 16.59 10.96 28.37 o 8 1 1 348.46 413.61 38.44 o 9 1 1 40.01 12.40 29.82 o 10 1 1 1344.15 1152.77 58.74 o 11 1 1 483.40 467.19 58.44 o 12 1 1 39.59 -44.17 44.17 o 13 1 1 81.27 61.99 58.99 o 14 1 1 0.48 -78.92 78.92 o -14 2 1 741.33 686.81 125.02 o -13 2 1 1122.47 1262.62 71.02 o -12 2 1 525.77 709.89 55.66 o -11 2 1 892.29 1116.23 62.04 o -10 2 1 1745.72 1797.78 67.08 o -9 2 1 2808.68 2940.24 80.60 o -8 2 1 3197.36 3608.45 85.05 o -7 2 1 3491.67 4340.81 260.14 o -6 2 1 4266.26 5200.53 391.32 o -5 2 1 11859.25 13164.10 357.62 o -4 2 1 9443.78 11725.72 334.07 o -3 2 1 18123.89 22058.51 646.90 o -2 2 1 9827.58 11707.74 177.60 o -1 2 1 795.92 1376.87 84.25 o 0 2 1 13203.96 15238.44 189.24 o 1 2 1 5878.53 5954.08 76.79 o 2 2 1 6035.01 5914.24 69.08 o 3 2 1 11148.40 11332.52 122.66 o 4 2 1 3987.35 3862.85 59.88 o 5 2 1 7438.37 7493.01 119.47 o 6 2 1 577.03 579.48 35.53 o 7 2 1 170.82 152.77 29.53 o 8 2 1 716.36 750.78 44.26 o 9 2 1 1130.07 1106.09 55.10 o 10 2 1 1648.38 1497.51 63.54 o 11 2 1 551.84 542.28 50.08 o 12 2 1 174.05 151.14 43.21 o 13 2 1 381.27 369.58 97.67 o 14 2 1 150.16 -9.38 95.32 o -14 3 1 3.02 -73.84 73.84 o -13 3 1 1.35 18.56 57.72 o -12 3 1 9.74 75.71 67.98 o -11 3 1 65.45 56.02 42.12 o -10 3 1 430.97 485.27 44.03 o -9 3 1 718.33 687.25 45.93 o -8 3 1 21.12 151.49 34.26 o -7 3 1 86.92 167.38 31.66 o -6 3 1 528.09 542.08 34.85 o -5 3 1 6.41 6.55 23.66 o -4 3 1 828.38 1203.72 61.37 o -3 3 1 118.12 101.04 13.86 o -2 3 1 23.54 47.15 13.05 o -1 3 1 7971.75 8500.71 95.86 o 0 3 1 296.72 249.36 16.03 o 1 3 1 3720.55 4033.30 121.18 o 2 3 1 5108.16 5126.86 64.12 o 3 3 1 1965.24 1976.78 36.43 o 4 3 1 4921.95 4968.87 67.02 o 5 3 1 409.11 367.61 25.27 o 6 3 1 2441.49 2412.02 48.85 o 7 3 1 2329.93 2352.21 65.83 o 8 3 1 876.66 941.45 55.64 o 9 3 1 855.40 873.10 50.35 o 10 3 1 656.15 724.01 48.91 o 11 3 1 1014.65 1041.75 77.88 o 12 3 1 367.59 343.94 84.39 o 13 3 1 124.92 180.53 63.80 o 14 3 1 568.33 607.73 135.96 o -13 4 1 1766.16 2039.67 147.41 o -12 4 1 1423.86 1621.31 103.87 o -11 4 1 3651.01 3693.71 106.26 o -10 4 1 5159.17 4912.73 119.19 o -9 4 1 2004.62 2076.83 61.86 o -8 4 1 6769.76 6863.29 112.71 o -7 4 1 7571.21 7873.60 161.50 o -6 4 1 11844.04 12304.09 177.55 o -5 4 1 6454.31 6686.72 151.69 o -4 4 1 6356.34 7197.99 127.42 o -3 4 1 16532.85 17229.58 183.04 o -2 4 1 14408.21 15247.63 163.96 o -1 4 1 7078.64 6850.65 84.49 o 0 4 1 29377.53 30903.21 313.15 o 1 4 1 11025.59 10292.52 135.04 o 2 4 1 13121.26 12941.11 142.58 o 3 4 1 6185.01 6193.30 79.40 o 4 4 1 9423.75 9192.04 110.97 o 5 4 1 7293.75 7044.92 92.88 o 6 4 1 8219.40 7785.14 102.90 o 7 4 1 7122.49 6676.86 134.94 o 8 4 1 7021.71 6649.37 135.31 o 9 4 1 2003.50 1926.16 76.22 o 10 4 1 2235.90 2068.79 82.14 o 11 4 1 1524.84 1299.02 72.49 o 12 4 1 1575.22 1553.29 83.44 o 13 4 1 883.97 925.35 73.70 o 14 4 1 743.69 787.60 131.27 o -13 5 1 62.06 71.45 62.01 o -12 5 1 0.97 16.07 49.95 o -11 5 1 134.92 100.47 50.54 o -10 5 1 259.90 289.56 48.72 o -9 5 1 461.03 432.06 49.54 o -8 5 1 4.74 7.74 37.18 o -7 5 1 88.71 143.50 40.23 o -6 5 1 46.78 51.37 27.94 o -5 5 1 4927.58 4810.36 97.22 o -4 5 1 43.84 63.14 19.36 o -3 5 1 2102.06 2079.72 44.85 o -2 5 1 1038.94 932.63 34.49 o -1 5 1 1052.48 1018.44 35.29 o 0 5 1 646.52 667.75 27.76 o 1 5 1 12.79 -1.19 18.96 o 2 5 1 808.60 856.68 31.70 o 3 5 1 2842.00 2751.81 64.06 o 4 5 1 1202.40 1111.07 47.72 o 5 5 1 3063.70 2957.62 73.93 o 6 5 1 661.03 691.14 51.36 o 7 5 1 2756.79 2542.98 130.31 o 8 5 1 2357.24 2012.09 79.19 o 9 5 1 1057.32 989.12 62.97 o 10 5 1 1065.40 1046.42 66.03 o 11 5 1 611.74 594.80 62.17 o 12 5 1 789.49 720.60 69.62 o 13 5 1 821.08 638.36 137.52 o -12 6 1 1771.70 1790.19 110.77 o -11 6 1 2917.53 2908.51 148.85 o -10 6 1 3280.83 3263.57 106.05 o -9 6 1 4419.36 4179.07 114.51 o -8 6 1 4313.37 4062.87 145.45 o -7 6 1 9659.72 9389.04 172.82 o -6 6 1 11919.01 11436.41 308.61 o -5 6 1 3251.10 3105.48 87.02 o -4 6 1 18620.77 18065.78 349.05 o -3 6 1 13125.85 12923.81 150.91 o -2 6 1 14951.04 14181.59 162.87 o -1 6 1 12545.16 12039.16 154.56 o 0 6 1 12651.67 11922.54 141.96 o 1 6 1 16064.26 15259.58 227.52 o 2 6 1 7614.19 7508.16 117.62 o 3 6 1 3977.89 3987.51 88.00 o 4 6 1 13004.54 12385.29 173.55 o 5 6 1 2395.23 2451.53 81.80 o 6 6 1 4949.75 4623.65 111.57 o 7 6 1 3124.59 2921.47 91.81 o 8 6 1 3706.30 3402.49 101.43 o 9 6 1 2240.66 2184.40 94.78 o 10 6 1 1143.46 1087.86 84.85 o 11 6 1 1281.89 1302.28 80.74 o 12 6 1 1224.06 1191.57 86.00 o -11 7 1 1.67 8.99 80.09 o -10 7 1 15.97 -12.66 57.18 o -9 7 1 100.44 95.38 59.10 o -8 7 1 117.32 185.59 48.23 o -7 7 1 531.33 548.90 55.38 o -6 7 1 2.40 -9.79 40.97 o -5 7 1 405.22 471.68 51.10 o -4 7 1 4.95 -39.06 39.06 o -3 7 1 33.41 65.86 40.22 o -2 7 1 652.15 639.57 51.05 o -1 7 1 385.40 424.81 33.11 o 0 7 1 491.47 551.25 38.64 o 1 7 1 708.81 649.68 42.12 o 2 7 1 571.11 641.94 44.10 o 3 7 1 787.40 816.25 55.79 o 4 7 1 702.05 709.90 55.18 o 5 7 1 497.97 438.56 50.56 o 6 7 1 1543.19 1453.66 73.25 o 7 7 1 525.82 442.17 54.89 o 8 7 1 395.14 411.84 65.03 o 9 7 1 575.97 489.80 62.82 o 10 7 1 724.50 521.48 65.22 o 11 7 1 644.54 617.74 71.44 o -10 8 1 2017.58 1991.81 117.13 o -9 8 1 1658.17 1640.13 106.90 o -8 8 1 2288.86 2256.03 113.71 o -7 8 1 3149.85 3266.89 104.39 o -6 8 1 2407.74 2495.03 92.46 o -5 8 1 3676.75 3678.19 105.78 o -4 8 1 4609.82 4588.76 115.93 o -3 8 1 4573.70 4435.59 111.14 o -2 8 1 3755.96 3711.78 130.66 o -1 8 1 1854.90 2019.01 133.22 o 0 8 1 4398.95 4077.86 138.36 o 1 8 1 3669.27 3585.46 99.35 o 2 8 1 3758.58 3700.54 102.41 o 3 8 1 3197.42 3029.26 177.90 o 4 8 1 3956.38 3917.22 109.45 o 5 8 1 4546.94 4181.40 113.49 o 6 8 1 1356.36 1286.42 73.37 o 7 8 1 1183.49 1135.18 79.16 o 8 8 1 1433.39 1376.10 82.00 o 9 8 1 1488.99 1314.98 139.96 o 10 8 1 1272.65 1159.77 84.97 o -9 9 1 110.07 100.79 100.01 o -8 9 1 111.30 57.20 67.20 o -7 9 1 176.99 234.71 71.25 o -6 9 1 33.79 26.45 53.89 o -5 9 1 77.07 50.70 70.97 o -4 9 1 639.25 705.59 85.33 o -3 9 1 4.41 71.92 130.88 o -2 9 1 141.21 181.65 69.30 o -1 9 1 299.89 377.28 104.31 o 0 9 1 178.06 159.54 67.63 o 1 9 1 145.77 164.71 68.82 o 2 9 1 254.00 325.54 75.40 o 3 9 1 456.74 625.08 79.19 o 4 9 1 172.93 260.83 60.19 o 5 9 1 18.21 66.99 55.64 o 6 9 1 914.34 902.43 75.50 o 7 9 1 145.81 200.74 62.05 o 8 9 1 134.65 97.70 82.32 o 9 9 1 85.70 126.58 104.70 o -7 10 1 313.86 256.28 106.26 o -6 10 1 648.83 693.84 125.80 o -5 10 1 423.92 618.05 128.14 o -4 10 1 678.51 853.47 95.83 o -3 10 1 290.74 367.98 88.61 o -2 10 1 1243.42 1320.95 104.42 o -1 10 1 758.89 927.26 99.71 o 0 10 1 599.29 635.77 87.11 o 1 10 1 723.94 746.84 91.59 o 2 10 1 945.51 1074.50 145.72 o 3 10 1 224.79 137.08 79.70 o 4 10 1 153.27 301.61 84.47 o 5 10 1 478.76 569.34 210.97 o 6 10 1 451.44 373.75 85.56 o 7 10 1 262.37 260.74 139.10 o -4 11 1 36.65 175.02 118.77 o -3 11 1 13.89 28.91 109.39 o -2 11 1 39.70 22.49 80.70 o -1 11 1 84.35 83.84 82.36 o 0 11 1 8.67 53.69 81.74 o 1 11 1 249.06 231.13 89.32 o 2 11 1 11.52 -26.68 121.50 o 3 11 1 37.24 -0.44 117.98 o 4 11 1 3.52 46.07 84.48 o 5 11 1 19.52 32.82 138.30 o -15 0 2 800.24 941.53 123.45 o -14 0 2 1296.89 1303.30 129.70 o -13 0 2 3279.70 3487.96 176.59 o -12 0 2 1728.74 1657.25 122.67 o -11 0 2 5272.86 5296.01 200.03 o -10 0 2 8811.63 9179.40 201.39 o -9 0 2 8229.86 8544.19 185.48 o -8 0 2 6477.85 6710.00 116.23 o -7 0 2 7395.43 7763.26 195.83 o -6 0 2 17292.73 18351.92 249.41 o -5 0 2 13907.98 15359.90 246.76 o -4 0 2 25005.50 26771.40 345.77 o -3 0 2 22134.50 24115.56 422.69 o -2 0 2 17941.86 18451.99 238.08 o -1 0 2 6445.71 6712.19 95.49 o 0 0 2 26861.70 28339.41 450.79 o 1 0 2 28844.08 30982.81 982.94 o 2 0 2 109.29 104.70 24.61 o 3 0 2 526.36 428.35 36.79 o 4 0 2 3888.62 3714.83 98.65 o 5 0 2 6461.82 6326.49 98.88 o 6 0 2 6335.77 7377.37 253.16 o 7 0 2 7250.38 7240.01 207.06 o 8 0 2 2872.43 2797.24 121.89 o 9 0 2 1906.19 1767.42 109.39 o 10 0 2 866.04 949.34 91.42 o 11 0 2 1825.50 1768.20 125.02 o 12 0 2 1129.34 1068.89 104.70 o 13 0 2 346.28 335.20 86.73 o 14 0 2 1146.88 1135.30 123.45 o -15 1 2 153.18 45.32 85.95 o -14 1 2 60.19 -13.31 57.69 o -13 1 2 460.73 457.69 65.33 o -12 1 2 601.49 645.35 62.97 o -11 1 2 1563.58 1588.63 66.96 o -10 1 2 16.35 -11.11 31.57 o -9 1 2 3390.38 3486.56 70.76 o -8 1 2 1561.85 1621.47 47.21 o -7 1 2 1774.75 1889.03 46.34 o -6 1 2 879.66 915.03 51.88 o -5 1 2 3777.62 3891.71 60.12 o -4 1 2 15177.47 16403.89 189.38 o -3 1 2 10581.89 10911.21 146.72 o -2 1 2 3865.31 4214.68 71.95 o -1 1 2 9393.58 9949.55 94.75 o 0 1 2 5131.29 5169.95 52.53 o 1 1 2 19592.04 21046.24 248.39 o 2 1 2 10383.30 10955.79 113.28 o 3 1 2 22624.93 23379.07 231.77 o 4 1 2 20245.46 21327.27 214.59 o 5 1 2 8068.59 8385.90 94.39 o 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