data_2239678 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.6537 _cell_length_b 8.0998 _cell_length_c 20.1790 _exptl_crystal_F_000 656.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file bv2234Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 11fb182_0m in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.55 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 23271.98 23010.62 607.78 o 4 0 0 8295.59 8387.25 227.58 o 6 0 0 13208.67 13450.25 370.56 o 8 0 0 2523.68 2642.40 161.34 o 1 1 0 24.62 22.83 2.98 o 2 1 0 875.96 832.28 18.47 o 3 1 0 571.38 543.31 14.80 o 4 1 0 11.97 16.36 6.00 o 5 1 0 632.81 634.46 22.28 o 6 1 0 25.39 11.53 11.30 o 7 1 0 267.76 263.04 24.63 o 8 1 0 10.37 15.94 29.09 o 0 2 0 8819.84 9006.93 294.84 o 1 2 0 1864.08 1923.12 38.09 o 2 2 0 8905.21 8734.33 153.61 o 3 2 0 3330.03 3433.73 68.19 o 4 2 0 3242.30 3277.46 61.97 o 5 2 0 642.90 639.16 23.06 o 6 2 0 6223.39 6206.98 154.20 o 7 2 0 491.05 526.13 35.03 o 8 2 0 1368.40 1393.89 75.36 o 1 3 0 481.31 468.27 12.29 o 2 3 0 2447.16 2678.10 53.77 o 3 3 0 58.13 52.57 6.26 o 4 3 0 1064.73 1071.10 29.77 o 5 3 0 240.16 265.13 16.83 o 6 3 0 191.66 206.49 18.28 o 7 3 0 72.96 84.13 23.08 o 0 4 0 2270.63 2200.83 64.10 o 1 4 0 6779.98 6587.46 126.49 o 2 4 0 759.43 770.66 19.71 o 3 4 0 3394.53 3348.54 68.00 o 4 4 0 711.64 713.30 27.03 o 5 4 0 1435.80 1456.44 46.25 o 6 4 0 33.24 37.29 16.55 o 7 4 0 1189.42 1216.74 67.97 o 1 5 0 63.60 72.75 8.96 o 2 5 0 948.63 951.03 27.22 o 3 5 0 0.47 4.77 8.56 o 4 5 0 10.10 11.90 12.63 o 5 5 0 1.16 4.91 14.23 o 6 5 0 117.29 103.38 19.43 o 7 5 0 19.55 23.67 30.91 o 0 6 0 4633.29 4740.77 164.17 o 1 6 0 1075.51 1048.03 34.44 o 2 6 0 1521.54 1560.41 46.25 o 3 6 0 2636.81 2603.37 70.00 o 4 6 0 2147.78 2082.43 60.75 o 5 6 0 1186.52 1146.57 42.39 o 6 6 0 1184.15 1137.08 44.76 o 7 6 0 913.24 967.49 67.10 o 1 7 0 474.07 468.02 24.81 o 2 7 0 18.05 25.10 14.09 o 3 7 0 50.56 50.52 18.96 o 4 7 0 2.87 4.02 18.29 o 5 7 0 218.08 185.74 27.50 o 6 7 0 150.58 188.26 30.12 o 0 8 0 2099.23 2058.02 87.73 o 1 8 0 792.99 802.29 33.99 o 2 8 0 2825.49 2788.96 77.18 o 3 8 0 1016.26 994.95 46.94 o 4 8 0 1861.91 1841.27 70.53 o 5 8 0 381.07 401.83 39.44 o 1 9 0 263.27 270.87 26.11 o 2 9 0 43.67 43.35 22.09 o 3 9 0 133.16 167.82 27.97 o 4 9 0 27.64 44.85 32.75 o 0 10 0 1835.30 1962.90 130.56 o 1 10 0 102.66 95.44 23.26 o 1 0 1 6855.05 7524.88 154.72 o 2 0 1 491.25 477.70 11.73 o 3 0 1 15894.26 16797.34 315.51 o 4 0 1 17.71 25.94 6.05 o 5 0 1 2637.17 2584.85 60.89 o 6 0 1 1114.50 1114.67 39.17 o 7 0 1 500.15 491.06 33.05 o 8 0 1 261.04 274.39 43.45 o -8 1 1 168.34 177.44 34.99 o -7 1 1 1425.56 1497.55 57.94 o -6 1 1 552.27 563.89 27.54 o -5 1 1 2868.73 2893.72 59.79 o -4 1 1 1167.05 1143.06 25.94 o -3 1 1 3672.30 3681.59 69.18 o -2 1 1 845.00 859.07 16.40 o -1 1 1 14831.62 14881.79 263.55 o 0 1 1 1197.12 1229.78 26.43 o 1 1 1 15613.77 15647.86 309.23 o 2 1 1 635.78 675.54 21.15 o 3 1 1 3939.77 3953.44 74.91 o 4 1 1 1372.60 1348.31 31.61 o 5 1 1 2667.30 2639.83 64.43 o 6 1 1 662.83 692.26 28.94 o 7 1 1 1378.74 1412.96 49.09 o 8 1 1 238.73 281.15 38.55 o -8 2 1 418.44 423.88 44.65 o -6 2 1 1470.54 1472.18 53.23 o -5 2 1 1088.73 1079.38 26.58 o -4 2 1 1100.13 1100.93 24.73 o -3 2 1 4099.48 4252.75 76.53 o -2 2 1 1035.44 964.97 18.55 o -1 2 1 3437.05 3527.65 62.89 o 0 2 1 4281.85 4344.21 82.76 o 3 2 1 4029.85 4124.89 89.79 o 5 2 1 699.17 705.59 26.70 o 6 2 1 1294.31 1331.54 40.18 o 7 2 1 525.30 529.48 30.29 o 8 2 1 361.88 363.62 42.23 o -7 3 1 283.80 296.16 31.27 o -6 3 1 1242.47 1252.65 54.12 o -5 3 1 684.19 690.71 29.80 o -4 3 1 388.94 390.41 16.32 o -3 3 1 3136.96 3156.15 55.98 o -2 3 1 4639.10 4523.90 77.35 o -1 3 1 590.80 574.28 16.88 o 0 3 1 4104.65 3933.02 76.16 o 1 3 1 460.95 430.30 12.41 o 2 3 1 4133.51 3967.76 83.13 o 3 3 1 3280.01 3298.28 79.11 o 4 3 1 575.59 579.27 17.19 o 5 3 1 871.67 886.08 24.93 o 6 3 1 1518.36 1539.47 38.28 o 7 3 1 369.16 394.88 42.35 o -7 4 1 34.06 58.70 28.40 o -6 4 1 2255.45 2295.29 68.76 o -5 4 1 153.34 142.46 16.31 o -4 4 1 2553.63 2536.28 66.74 o -3 4 1 261.17 258.23 14.24 o -2 4 1 4697.10 4570.80 95.65 o -1 4 1 129.03 133.75 9.78 o 0 4 1 13160.61 13184.35 248.92 o 1 4 1 173.20 177.14 8.18 o 2 4 1 4410.85 4317.93 87.17 o 3 4 1 386.41 399.83 13.82 o 4 4 1 2496.14 2443.77 66.97 o 5 4 1 133.94 143.49 17.09 o 6 4 1 2489.35 2461.32 79.92 o 7 4 1 36.66 24.15 28.97 o -7 5 1 196.68 159.96 45.60 o -6 5 1 2659.67 2666.21 75.90 o -5 5 1 782.96 757.90 33.55 o -4 5 1 2066.72 2069.72 56.00 o -3 5 1 234.53 255.47 15.57 o -2 5 1 693.80 696.50 21.68 o -1 5 1 792.52 780.09 22.98 o 0 5 1 7199.17 7047.20 165.80 o 1 5 1 771.11 731.67 22.36 o 2 5 1 616.21 587.49 21.11 o 3 5 1 185.80 199.61 14.85 o 4 5 1 1787.34 1744.57 54.89 o 5 5 1 888.05 887.70 34.51 o 6 5 1 2532.70 2591.32 75.86 o 7 5 1 241.61 226.68 30.73 o -7 6 1 564.98 545.38 73.15 o -6 6 1 1390.98 1386.64 49.52 o -5 6 1 498.84 492.37 32.88 o -4 6 1 1529.14 1493.23 47.43 o -3 6 1 478.28 471.57 25.15 o -2 6 1 1447.66 1460.10 43.03 o -1 6 1 1090.29 1067.48 35.31 o 0 6 1 2045.62 2038.24 56.01 o 1 6 1 1171.70 1164.39 36.09 o 2 6 1 1381.39 1386.66 43.52 o 3 6 1 562.02 549.37 25.70 o 4 6 1 1451.34 1438.68 47.21 o 5 6 1 306.19 287.81 25.38 o 6 6 1 1228.07 1245.84 48.32 o 7 6 1 531.21 499.62 54.41 o -6 7 1 495.04 571.30 52.01 o -5 7 1 244.73 255.14 30.70 o -4 7 1 731.91 757.32 39.45 o -3 7 1 1911.79 1894.09 67.03 o -2 7 1 1661.16 1712.03 50.19 o -1 7 1 1378.52 1356.87 42.97 o 0 7 1 1332.94 1358.17 49.49 o 1 7 1 1317.68 1297.92 42.05 o 2 7 1 1524.96 1535.37 56.67 o 3 7 1 1965.24 1914.26 66.95 o 4 7 1 615.18 611.20 38.53 o 5 7 1 385.18 437.68 34.52 o 6 7 1 432.78 447.84 39.68 o -5 8 1 307.67 305.87 35.03 o -4 8 1 363.50 349.43 35.27 o -3 8 1 940.84 916.92 43.53 o -2 8 1 400.00 417.57 27.34 o -1 8 1 605.86 604.82 31.15 o 0 8 1 884.96 899.29 35.97 o 1 8 1 860.32 843.81 33.42 o 2 8 1 440.33 438.19 26.71 o 3 8 1 770.95 742.16 41.91 o 4 8 1 340.76 403.46 34.79 o 5 8 1 339.96 369.73 38.00 o -4 9 1 86.07 102.89 36.20 o -3 9 1 1417.98 1382.91 60.13 o -2 9 1 62.76 61.29 24.06 o -1 9 1 887.31 932.38 37.26 o 0 9 1 1.99 4.37 17.75 o 1 9 1 729.38 745.03 36.39 o 2 9 1 56.74 33.99 19.00 o 3 9 1 1419.74 1411.06 71.93 o 4 9 1 72.05 101.85 48.38 o -2 10 1 127.50 149.08 50.93 o -1 10 1 444.85 478.39 32.79 o 0 10 1 188.35 194.36 25.15 o 1 10 1 335.66 377.91 30.54 o 0 0 2 10.23 -3.21 2.14 o 1 0 2 131.95 124.30 4.56 o 2 0 2 3589.67 3817.56 73.61 o 3 0 2 257.62 285.97 10.25 o 4 0 2 7.08 7.51 5.68 o 5 0 2 10.00 18.81 8.82 o 6 0 2 32.42 25.35 13.17 o 7 0 2 348.06 389.39 30.25 o 8 0 2 134.28 135.07 32.32 o -8 1 2 1410.09 1458.15 80.86 o -7 1 2 437.98 467.31 32.88 o -6 1 2 5947.97 5950.99 151.36 o -5 1 2 1433.64 1404.39 38.14 o -4 1 2 5699.99 5679.79 100.83 o -3 1 2 2263.82 2415.42 47.90 o -2 1 2 7475.14 7110.03 127.98 o -1 1 2 1975.88 1956.09 34.58 o 0 1 2 22336.87 21007.60 500.50 o 1 1 2 1838.20 1859.90 41.45 o 2 1 2 6636.76 6370.83 128.10 o 3 1 2 2207.96 2301.32 48.16 o 4 1 2 5523.30 5472.28 120.12 o 5 1 2 1458.63 1472.62 37.95 o 6 1 2 6249.04 6248.58 151.50 o 7 1 2 491.36 505.35 28.64 o 8 1 2 1807.55 1840.80 69.16 o -8 2 2 133.80 135.40 47.45 o -7 2 2 81.79 89.58 40.51 o -6 2 2 113.61 115.88 14.65 o -5 2 2 52.45 52.50 10.46 o -4 2 2 658.73 661.18 21.76 o -3 2 2 624.97 654.05 17.05 o -2 2 2 1526.87 1537.28 29.63 o -1 2 2 3461.28 3618.59 70.73 o 0 2 2 3103.55 3137.19 60.67 o 1 2 2 3544.43 3740.26 70.95 o 2 2 2 1506.85 1547.26 35.35 o 3 2 2 625.31 645.28 17.21 o 4 2 2 696.44 704.10 19.60 o 5 2 2 133.84 150.12 13.60 o 6 2 2 145.08 145.57 17.16 o 7 2 2 210.37 223.14 22.98 o 8 2 2 146.58 137.14 27.39 o -7 3 2 1295.36 1374.09 65.96 o -6 3 2 1603.36 1638.82 61.74 o -5 3 2 1245.33 1258.28 36.31 o -4 3 2 3011.67 3022.60 58.38 o -3 3 2 10505.25 10664.54 193.13 o -2 3 2 3431.66 3430.96 75.34 o -1 3 2 7941.57 7643.46 156.04 o 0 3 2 5664.64 5509.23 105.62 o 1 3 2 9402.25 8949.44 170.95 o 2 3 2 4287.00 4298.35 76.15 o 3 3 2 11222.39 11447.87 229.72 o 4 3 2 2461.87 2459.00 56.56 o 5 3 2 1244.26 1277.87 35.68 o 6 3 2 1764.08 1777.88 47.62 o 7 3 2 1031.12 1049.43 50.29 o 8 3 2 645.16 675.94 83.10 o -7 4 2 208.73 180.45 32.77 o -6 4 2 748.51 727.14 34.16 o -5 4 2 392.66 398.43 21.50 o -4 4 2 325.59 327.63 19.03 o -3 4 2 50.18 52.59 7.50 o -2 4 2 235.63 222.35 11.88 o -1 4 2 589.63 603.18 17.89 o 0 4 2 46.97 33.61 4.74 o 1 4 2 526.81 539.46 15.37 o 2 4 2 188.25 174.62 8.49 o 3 4 2 28.33 34.47 6.25 o 4 4 2 242.91 239.44 14.23 o 5 4 2 459.10 442.32 28.68 o 6 4 2 934.87 910.53 41.94 o 7 4 2 213.53 191.99 35.22 o -7 5 2 1380.75 1435.90 109.96 o -6 5 2 211.89 214.22 27.66 o -5 5 2 4417.72 4254.31 105.82 o -4 5 2 319.61 315.91 20.92 o -3 5 2 7617.10 7528.86 179.01 o -2 5 2 8.60 18.64 8.02 o -1 5 2 5016.55 4863.23 101.02 o 0 5 2 369.17 388.00 16.17 o 1 5 2 4571.29 4433.46 100.41 o 2 5 2 14.34 23.72 8.30 o 3 5 2 7601.66 7422.20 159.50 o 4 5 2 223.84 233.92 20.80 o 5 5 2 3985.36 3896.97 105.63 o 6 5 2 201.07 227.84 24.51 o 7 5 2 1477.75 1543.76 64.86 o -7 6 2 37.42 51.39 46.07 o -6 6 2 243.72 247.45 31.12 o -5 6 2 170.29 169.36 20.38 o -4 6 2 461.10 430.54 25.13 o -3 6 2 95.97 79.93 14.59 o -2 6 2 324.08 320.04 19.60 o -1 6 2 37.97 39.27 11.16 o 0 6 2 666.54 699.75 26.67 o 1 6 2 23.74 19.95 11.34 o 2 6 2 265.23 253.44 18.71 o 3 6 2 70.81 78.80 14.47 o 4 6 2 343.45 328.03 23.82 o 5 6 2 150.47 133.58 19.67 o 6 6 2 163.45 152.84 23.24 o 7 6 2 17.18 -7.42 21.94 o -6 7 2 625.32 687.67 56.18 o -5 7 2 542.19 603.96 38.07 o -4 7 2 322.42 365.83 31.56 o -3 7 2 2241.13 2169.15 70.76 o -2 7 2 990.71 949.50 34.97 o -1 7 2 1401.29 1438.50 47.91 o 0 7 2 1970.75 1910.29 55.18 o 1 7 2 1735.45 1744.99 49.08 o 3 7 2 1973.13 1968.03 59.93 o 4 7 2 364.29 398.98 31.33 o 5 7 2 460.05 445.57 37.54 o 6 7 2 624.99 658.91 45.02 o -5 8 2 73.27 46.20 26.56 o -4 8 2 8.25 -9.81 22.91 o -3 8 2 19.75 25.86 20.92 o -2 8 2 11.40 12.61 19.05 o -1 8 2 63.90 61.30 16.34 o 0 8 2 205.73 188.97 21.21 o 1 8 2 53.09 52.04 16.35 o 2 8 2 14.08 6.53 15.92 o 3 8 2 43.84 44.02 21.71 o 4 8 2 9.27 20.41 22.06 o 5 8 2 135.64 127.57 28.79 o -4 9 2 1485.05 1491.75 78.89 o -3 9 2 65.65 41.57 24.06 o -2 9 2 1158.03 1159.80 54.94 o -1 9 2 48.67 58.11 18.98 o 0 9 2 1787.96 1829.44 66.27 o 1 9 2 39.27 28.32 18.70 o 2 9 2 1303.06 1359.71 47.87 o 3 9 2 88.56 60.18 24.97 o 4 9 2 1352.21 1355.81 106.71 o -2 10 2 52.36 57.18 45.60 o -1 10 2 81.88 83.41 22.96 o 0 10 2 1.41 -6.41 20.04 o 1 10 2 93.71 114.55 23.96 o 1 0 3 7145.70 7496.21 155.04 o 2 0 3 104.71 107.81 5.43 o 3 0 3 145.88 222.39 9.70 o 4 0 3 90.10 91.61 8.25 o 5 0 3 2033.08 2031.08 50.11 o 6 0 3 79.09 90.17 18.22 o 7 0 3 1394.08 1400.11 56.40 o 8 0 3 153.71 164.84 24.47 o -8 1 3 169.93 197.47 28.78 o -7 1 3 802.42 824.81 42.51 o -6 1 3 676.13 648.34 27.78 o -5 1 3 1042.65 1092.30 30.11 o -4 1 3 387.99 391.99 13.83 o -3 1 3 11395.09 11863.83 222.06 o -2 1 3 3308.14 3309.52 75.17 o -1 1 3 5255.09 5269.11 87.96 o 0 1 3 362.60 429.00 10.16 o 1 1 3 4720.00 4684.50 104.99 o 2 1 3 3026.22 3036.44 61.58 o 3 1 3 11201.64 11823.85 246.20 o 4 1 3 286.70 283.28 14.52 o 5 1 3 826.84 872.83 28.62 o 6 1 3 593.92 583.77 32.92 o 7 1 3 966.43 950.65 43.63 o 8 1 3 245.77 261.68 27.54 o -8 2 3 584.76 582.49 52.30 o -7 2 3 1092.79 1035.71 49.45 o -6 2 3 1682.86 1652.99 48.84 o -5 2 3 1252.67 1228.07 34.52 o -4 2 3 3849.46 3883.22 86.75 o -3 2 3 3140.96 3107.84 60.30 o -2 2 3 8518.13 8739.54 154.77 o 0 2 3 7598.81 7545.37 142.71 o 1 2 3 954.00 1003.19 21.83 o 2 2 3 8633.40 9009.39 184.60 o 3 2 3 2900.55 2906.92 60.57 o 4 2 3 3832.98 3936.77 78.69 o 5 2 3 1146.61 1136.36 32.89 o 6 2 3 1365.19 1344.65 54.56 o 7 2 3 1237.87 1221.97 43.67 o 8 2 3 617.87 663.17 37.34 o -8 3 3 336.41 374.08 67.83 o -7 3 3 266.89 276.10 38.53 o -6 3 3 727.59 719.25 29.32 o -5 3 3 1237.26 1222.99 33.83 o -4 3 3 523.25 510.10 17.86 o -3 3 3 1339.16 1322.87 27.68 o -2 3 3 96.81 111.56 7.78 o -1 3 3 2348.85 2465.30 54.19 o 0 3 3 3769.52 3696.89 72.19 o 1 3 3 3058.93 3186.06 67.68 o 2 3 3 198.43 211.81 27.32 o 3 3 3 1303.98 1306.16 33.10 o 5 3 3 987.38 976.33 31.49 o 6 3 3 811.83 877.62 38.04 o 7 3 3 273.99 250.41 29.13 o 8 3 3 244.96 347.46 71.99 o -7 4 3 41.62 29.65 27.82 o -6 4 3 2834.61 2788.92 90.77 o -5 4 3 50.63 45.40 11.25 o -4 4 3 3186.17 3248.60 71.89 o -3 4 3 325.31 331.57 13.34 o -2 4 3 5867.77 5970.69 124.32 o -1 4 3 1029.25 1002.14 23.59 o 0 4 3 14590.33 14778.96 278.89 o 1 4 3 975.05 968.77 33.59 o 2 4 3 6965.23 6915.16 124.77 o 3 4 3 318.52 332.28 15.91 o 4 4 3 2855.21 2910.79 70.59 o 5 4 3 6.05 15.60 16.01 o 6 4 3 2699.21 2719.44 90.18 o 7 4 3 98.96 128.61 31.41 o -7 5 3 234.45 265.51 59.72 o -6 5 3 1821.06 1763.26 84.70 o -5 5 3 166.28 169.96 19.60 o -4 5 3 691.56 686.65 29.34 o -3 5 3 2298.17 2343.75 60.47 o -2 5 3 3017.23 3022.72 64.11 o -1 5 3 678.87 712.43 22.43 o 0 5 3 5061.96 4927.79 106.76 o 1 5 3 735.93 736.15 25.88 o 2 5 3 2517.95 2477.16 70.56 o 3 5 3 2091.54 2062.70 52.99 o 4 5 3 795.59 781.69 26.09 o 5 5 3 88.26 79.91 16.80 o 6 5 3 1876.12 1876.32 59.23 o 7 5 3 210.11 222.93 32.82 o -6 6 3 1467.37 1443.75 61.23 o -5 6 3 338.53 345.93 25.53 o -4 6 3 2116.02 2062.70 58.62 o -3 6 3 204.18 230.70 19.85 o -2 6 3 2348.89 2309.62 58.11 o -1 6 3 586.34 612.19 24.84 o 0 6 3 2757.76 2725.69 71.35 o 1 6 3 601.10 579.06 24.90 o 2 6 3 2653.76 2651.36 67.10 o 3 6 3 224.77 246.02 19.99 o 4 6 3 1861.81 1823.56 57.57 o 5 6 3 241.10 256.17 24.76 o 6 6 3 1464.49 1484.64 53.16 o 7 6 3 22.09 29.06 24.54 o -6 7 3 659.86 693.75 57.54 o -5 7 3 551.25 548.63 38.55 o -4 7 3 462.21 461.41 32.74 o -3 7 3 1359.43 1345.90 53.03 o -2 7 3 362.52 354.71 23.19 o -1 7 3 544.50 542.27 26.33 o 0 7 3 1969.91 1909.22 63.74 o 1 7 3 562.68 562.77 27.34 o 2 7 3 559.67 576.41 39.00 o 3 7 3 1415.27 1367.07 45.14 o 4 7 3 385.16 382.98 32.33 o 5 7 3 604.98 586.05 40.20 o 6 7 3 699.34 717.49 45.55 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