data_2239330 _cell_angle_alpha 90.000 _cell_angle_beta 116.106 _cell_angle_gamma 90.000 _cell_length_a 11.6419 _cell_length_b 8.5455 _cell_length_c 11.8459 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7107 _cod_data_source_file cv5449Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Bun17 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.79 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 0 -12 0 56.19 38.78 30.47 o 1 -11 0 51.38 34.07 20.76 o 2 -11 0 151.05 162.57 24.28 o 3 -11 0 118.72 135.35 23.07 o 4 -11 0 77.50 103.37 41.00 o 5 -11 0 29.68 33.76 34.35 o 0 -10 0 558.79 627.14 69.81 o 1 -10 0 68.70 71.44 20.78 o 2 -10 0 7.45 12.30 18.79 o 3 -10 0 61.17 71.35 20.15 o 4 -10 0 277.17 258.62 25.78 o 5 -10 0 32.22 36.98 18.58 o 6 -10 0 55.42 84.83 19.54 o 7 -10 0 48.46 62.45 18.58 o 8 -10 0 31.05 22.88 29.09 o 1 -9 0 250.50 292.39 25.64 o 2 -9 0 732.96 789.64 48.57 o 3 -9 0 416.86 455.87 33.97 o 4 -9 0 282.43 293.57 38.23 o 5 -9 0 339.37 311.40 26.63 o 6 -9 0 80.90 116.73 31.02 o 7 -9 0 67.10 46.26 17.63 o 8 -9 0 16.80 43.13 16.65 o 9 -9 0 11.47 3.88 22.16 o 0 -8 0 472.12 507.47 49.31 o 1 -8 0 344.70 330.22 32.69 o 2 -8 0 497.85 487.77 34.24 o 3 -8 0 690.25 687.34 45.15 o 4 -8 0 56.37 40.17 17.24 o 5 -8 0 796.23 757.19 35.83 o 6 -8 0 33.55 28.16 10.94 o 7 -8 0 122.42 123.29 13.37 o 8 -8 0 131.16 147.49 19.39 o 9 -8 0 27.52 10.53 21.05 o 10 -8 0 0.13 0.00 19.39 o 1 -7 0 694.79 635.82 45.83 o 2 -7 0 681.49 636.61 41.52 o 3 -7 0 2019.07 1988.92 101.46 o 4 -7 0 357.28 364.09 20.53 o 5 -7 0 462.50 480.52 39.48 o 6 -7 0 1038.40 989.79 45.48 o 7 -7 0 299.65 324.69 20.88 o 8 -7 0 38.65 36.84 10.99 o 9 -7 0 194.77 180.28 15.08 o 10 -7 0 271.11 272.57 31.02 o 11 -7 0 147.51 119.11 22.16 o 0 -6 0 3839.51 3642.61 258.17 o 1 -6 0 1234.03 1244.51 64.64 o 2 -6 0 249.60 279.51 24.48 o 3 -6 0 775.98 711.42 30.21 o 4 -6 0 1277.06 1186.70 54.20 o 5 -6 0 357.90 334.97 17.17 o 6 -6 0 930.11 858.95 34.16 o 7 -6 0 623.56 599.53 56.69 o 8 -6 0 280.66 283.63 17.42 o 9 -6 0 349.52 366.81 21.35 o 10 -6 0 46.65 19.89 12.73 o 11 -6 0 11.27 17.73 17.73 o 1 -5 0 441.15 420.79 30.36 o 2 -5 0 3432.31 3182.88 135.59 o 3 -5 0 66.95 68.46 8.69 o 4 -5 0 3138.21 3053.18 125.79 o 5 -5 0 1108.97 1005.31 37.71 o 6 -5 0 144.10 151.35 10.76 o 7 -5 0 1472.23 1462.77 54.68 o 8 -5 0 1703.39 1677.48 63.28 o 9 -5 0 425.18 472.49 22.46 o 10 -5 0 78.21 57.64 13.25 o 11 -5 0 465.38 448.65 28.98 o 12 -5 0 24.02 38.78 19.94 o 13 -5 0 13.98 7.76 18.84 o 0 -4 0 4856.11 4860.87 356.78 o 1 -4 0 6854.92 6563.42 338.86 o 2 -4 0 1982.52 1924.01 77.59 o 3 -4 0 958.43 997.56 46.12 o 4 -4 0 4004.40 3842.12 138.97 o 5 -4 0 2455.72 2302.64 86.13 o 6 -4 0 1470.11 1439.63 53.16 o 7 -4 0 1008.34 1046.05 39.59 o 8 -4 0 1432.60 1428.60 50.92 o 9 -4 0 853.80 846.80 33.27 o 10 -4 0 428.57 424.14 24.86 o 11 -4 0 66.65 75.15 12.29 o 12 -4 0 82.83 72.02 21.05 o 13 -4 0 117.48 121.88 22.71 o 1 -3 0 3711.74 3664.67 148.07 o 2 -3 0 3614.99 3746.74 152.34 o 3 -3 0 7792.69 7802.41 326.23 o 4 -3 0 1718.00 1669.93 59.41 o 5 -3 0 3356.26 3604.97 132.39 o 6 -3 0 2868.31 3039.73 109.12 o 7 -3 0 1911.63 2161.68 78.30 o 8 -3 0 117.07 133.08 12.71 o 9 -3 0 583.69 638.39 28.55 o 10 -3 0 1106.25 1242.10 53.74 o 11 -3 0 64.98 54.61 16.07 o 12 -3 0 195.80 230.39 21.56 o 13 -3 0 5.37 12.91 15.89 o 14 -3 0 94.57 96.40 22.16 o 1 -2 0 54192.89 54449.94 2138.32 o 2 -2 0 7790.57 8291.75 359.99 o 3 -2 0 433.52 425.93 22.71 o 4 -2 0 3746.39 4031.92 143.40 o 5 -2 0 5177.18 6366.21 219.98 o 6 -2 0 891.78 1081.22 42.50 o 7 -2 0 1057.95 1348.34 49.75 o 8 -2 0 3859.37 4910.37 188.40 o 9 -2 0 716.88 926.12 48.17 o 10 -2 0 1085.12 1296.62 55.76 o 11 -2 0 19.60 53.50 25.76 o 12 -2 0 62.18 71.68 17.56 o 13 -2 0 23.43 17.14 17.45 o 14 -2 0 167.67 212.22 21.96 o 1 -1 0 590.40 579.56 26.24 o 2 -1 0 8314.28 10652.13 608.37 o 3 -1 0 9630.39 13400.66 548.03 o 4 -1 0 5190.09 7296.38 334.96 o 5 -1 0 2952.40 4238.33 174.88 o 6 -1 0 950.17 1354.49 50.11 o 7 -1 0 1468.60 2051.21 73.66 o 8 -1 0 1238.48 1686.43 63.20 o 9 -1 0 549.11 780.01 37.01 o 10 -1 0 56.43 82.06 12.04 o 11 -1 0 700.37 920.99 61.22 o 12 -1 0 182.26 245.07 33.79 o 13 -1 0 4.60 0.00 17.44 o 14 -1 0 56.76 47.79 17.97 o 1 0 0 45.09 52.59 7.27 o 2 0 0 16439.44 25672.32 1050.54 o 3 0 0 2617.15 3959.82 163.20 o 4 0 0 1836.43 2570.17 106.39 o 5 0 0 181.30 262.38 14.83 o 6 0 0 2433.82 3515.71 145.93 o 7 0 0 2971.82 4059.69 168.42 o 8 0 0 14.47 21.88 11.56 o 9 0 0 4842.31 6407.31 264.68 o 10 0 0 7.95 30.77 16.62 o 11 0 0 419.25 543.18 65.10 o 12 0 0 0.47 21.30 17.80 o 13 0 0 205.94 253.07 25.60 o 14 0 0 2.31 2.12 17.91 o 1 1 0 435.69 445.20 21.43 o 2 1 0 8737.61 11381.40 543.21 o 3 1 0 9275.60 13463.12 997.77 o 4 1 0 5389.56 7582.85 372.46 o 5 1 0 3360.98 4450.54 217.96 o 6 1 0 997.56 1338.64 72.46 o 7 1 0 1449.98 1925.10 105.36 o 8 1 0 1359.56 1747.45 91.25 o 9 1 0 389.11 492.41 43.67 o 10 1 0 140.44 195.64 20.75 o 11 1 0 602.58 728.08 50.91 o 12 1 0 188.94 190.56 23.49 o 13 1 0 4.38 29.83 29.92 o 14 1 0 64.71 55.50 19.15 o 0 2 0 214.45 186.42 11.55 o 1 2 0 53624.16 50454.36 2156.48 o 2 2 0 8227.10 8247.29 340.57 o 3 2 0 469.32 509.41 50.14 o 4 2 0 3450.06 4025.21 263.43 o 5 2 0 4841.26 5797.72 312.15 o 6 2 0 1041.62 1263.04 62.27 o 7 2 0 1064.06 1274.59 72.26 o 8 2 0 3816.49 4667.10 245.75 o 9 2 0 533.67 600.55 73.68 o 10 2 0 1079.44 1175.32 70.09 o 11 2 0 12.37 0.00 24.38 o 12 2 0 43.13 57.88 19.00 o 13 2 0 30.46 32.69 18.41 o 14 2 0 173.71 163.76 34.35 o 1 3 0 3496.89 3541.62 149.03 o 2 3 0 3595.39 3682.42 153.72 o 3 3 0 8081.88 8270.69 402.22 o 4 3 0 1546.56 1561.09 84.98 o 5 3 0 3554.59 3929.95 188.78 o 6 3 0 2895.54 3002.89 155.88 o 7 3 0 1919.23 2121.20 112.40 o 8 3 0 87.74 106.22 17.82 o 9 3 0 764.70 835.02 44.22 o 10 3 0 1080.87 1146.59 68.34 o 11 3 0 48.10 31.30 17.63 o 12 3 0 167.62 148.31 22.32 o 13 3 0 3.25 4.38 18.21 o 14 3 0 86.54 89.16 20.93 o 0 4 0 5014.10 5034.12 251.25 o 1 4 0 6684.42 6793.08 239.28 o 2 4 0 1785.26 1785.36 77.72 o 3 4 0 1199.09 1141.45 46.37 o 4 4 0 3835.41 4007.85 197.79 o 5 4 0 2655.43 2565.39 123.38 o 6 4 0 1510.22 1425.83 76.97 o 7 4 0 975.33 974.15 57.77 o 8 4 0 1209.44 1169.45 73.84 o 9 4 0 774.64 759.59 49.75 o 10 4 0 348.75 354.50 29.97 o 11 4 0 63.53 64.71 18.58 o 12 4 0 104.47 125.05 23.27 o 13 4 0 110.19 121.44 22.13 o 1 5 0 470.45 459.20 18.88 o 2 5 0 3491.32 3353.36 136.24 o 3 5 0 44.68 47.73 7.56 o 4 5 0 3119.57 3012.27 155.50 o 5 5 0 915.16 920.27 55.04 o 6 5 0 140.67 135.54 24.10 o 7 5 0 1513.96 1484.90 79.51 o 8 5 0 1865.67 1781.10 92.05 o 9 5 0 483.58 529.83 36.82 o 10 5 0 78.00 65.50 18.60 o 11 5 0 477.77 382.67 38.78 o 12 5 0 24.48 36.84 18.41 o 13 5 0 9.73 0.86 18.60 o 0 6 0 3615.32 3520.91 180.76 o 1 6 0 1139.84 1121.54 43.14 o 2 6 0 318.59 311.81 15.12 o 3 6 0 592.43 554.03 29.53 o 4 6 0 1428.82 1333.67 67.38 o 5 6 0 386.28 354.35 26.44 o 6 6 0 883.36 862.26 75.62 o 7 6 0 539.93 503.67 37.97 o 8 6 0 239.29 254.66 29.64 o 9 6 0 303.98 344.10 29.17 o 10 6 0 30.86 24.96 18.01 o 11 6 0 16.44 23.08 22.99 o 12 6 0 76.23 76.67 20.56 o 1 7 0 794.86 793.57 30.37 o 2 7 0 642.82 643.14 26.67 o 3 7 0 1945.04 1878.18 70.14 o 4 7 0 321.07 318.90 29.92 o 5 7 0 441.52 456.31 33.80 o 6 7 0 1053.81 1043.40 67.87 o 7 7 0 385.47 392.17 28.30 o 8 7 0 69.62 66.06 18.06 o 9 7 0 188.72 183.26 41.00 o 10 7 0 299.72 263.91 44.04 o 11 7 0 138.89 123.97 21.68 o 0 8 0 415.94 383.15 27.21 o 1 8 0 544.05 523.19 22.05 o 2 8 0 437.01 412.23 24.20 o 3 8 0 652.12 655.36 42.82 o 4 8 0 20.11 38.59 11.97 o 5 8 0 763.22 681.81 72.02 o 6 8 0 27.84 41.27 21.88 o 7 8 0 88.35 121.26 42.38 o 8 8 0 129.48 165.55 26.59 o 9 8 0 24.78 22.94 21.33 o 10 8 0 4.25 19.95 19.55 o 1 9 0 195.67 201.96 16.71 o 2 9 0 753.19 741.57 37.38 o 3 9 0 430.87 432.30 25.31 o 4 9 0 273.73 272.26 19.18 o 5 9 0 298.82 287.97 20.11 o 6 9 0 59.69 69.34 14.55 o 7 9 0 91.31 93.70 18.85 o 8 9 0 29.54 8.03 17.70 o 9 9 0 18.56 23.33 18.64 o 0 10 0 759.66 854.28 67.04 o 1 10 0 65.01 32.98 18.28 o 2 10 0 5.37 2.27 20.50 o 3 10 0 41.92 56.10 14.98 o 4 10 0 257.21 255.87 23.29 o 5 10 0 23.51 21.35 16.19 o 6 10 0 41.32 36.47 25.48 o 7 10 0 59.49 74.73 19.06 o 8 10 0 37.28 32.51 31.86 o 1 11 0 49.63 27.99 18.97 o 2 11 0 126.52 174.51 34.90 o 3 11 0 130.18 108.59 32.13 o 4 11 0 79.69 94.18 31.02 o 5 11 0 41.64 46.54 32.13 o -6 -11 1 65.71 74.18 21.33 o -5 -11 1 106.23 101.62 22.11 o -4 -11 1 51.96 79.72 20.96 o -3 -11 1 53.27 90.94 21.74 o -2 -11 1 59.48 49.50 21.35 o -1 -11 1 238.66 266.45 27.78 o 0 -11 1 6.26 0.00 19.48 o 1 -11 1 448.10 602.60 42.65 o 2 -11 1 117.96 124.55 22.29 o 3 -11 1 87.00 80.10 20.98 o 4 -11 1 40.93 37.12 19.36 o 5 -11 1 37.43 46.79 19.18 o -8 -10 1 58.28 58.63 18.79 o -7 -10 1 251.57 269.65 25.86 o -6 -10 1 64.98 51.57 19.78 o -5 -10 1 27.54 49.86 19.59 o -4 -10 1 53.38 44.60 29.09 o -3 -10 1 203.17 210.62 24.67 o -2 -10 1 37.75 46.86 26.32 o -1 -10 1 673.24 776.14 49.94 o 0 -10 1 24.16 8.46 18.92 o 1 -10 1 37.97 33.01 20.22 o 2 -10 1 105.08 121.29 21.45 o 3 -10 1 404.81 446.35 33.24 o 4 -10 1 41.54 76.74 38.50 o 5 -10 1 76.16 87.83 19.36 o 6 -10 1 147.88 159.81 22.71 o 7 -10 1 8.03 25.25 17.18 o -10 -9 1 23.52 38.78 21.61 o -9 -9 1 217.41 248.25 23.31 o -8 -9 1 114.06 145.10 20.93 o -7 -9 1 150.32 149.70 34.63 o -6 -9 1 126.98 145.56 26.32 o -5 -9 1 172.91 183.55 23.10 o -4 -9 1 72.98 82.87 19.58 o -3 -9 1 284.04 301.07 31.02 o -2 -9 1 132.28 138.99 21.93 o -1 -9 1 0.50 9.63 17.97 o 0 -9 1 687.77 709.04 75.90 o 1 -9 1 373.83 406.39 33.10 o 2 -9 1 442.13 444.69 34.45 o 3 -9 1 223.08 214.73 23.25 o 4 -9 1 205.81 257.27 23.64 o 5 -9 1 180.61 170.46 20.89 o 6 -9 1 193.92 197.76 16.03 o 7 -9 1 38.08 47.72 16.40 o 8 -9 1 197.07 184.48 29.36 o 9 -9 1 42.61 32.13 22.71 o -11 -8 1 196.27 185.59 28.25 o -10 -8 1 37.37 5.54 20.50 o -9 -8 1 232.12 265.73 29.92 o -8 -8 1 538.27 512.09 35.45 o -7 -8 1 181.47 202.85 22.13 o -6 -8 1 308.45 316.32 27.98 o -5 -8 1 917.25 916.62 57.39 o -4 -8 1 188.73 182.83 21.72 o -3 -8 1 99.31 114.72 20.75 o -2 -8 1 1547.94 1633.00 86.77 o -1 -8 1 6.32 10.17 30.47 o 0 -8 1 1013.34 998.89 59.15 o 1 -8 1 305.06 379.43 28.38 o 2 -8 1 437.49 441.90 36.01 o 3 -8 1 97.70 108.66 22.99 o 4 -8 1 1052.22 1037.41 48.53 o 5 -8 1 148.56 149.49 14.33 o 6 -8 1 32.50 44.64 11.13 o 7 -8 1 376.02 403.29 23.23 o 8 -8 1 21.41 9.49 13.71 o 9 -8 1 3.44 0.00 19.94 o 10 -8 1 40.25 16.07 19.94 o -12 -7 1 7.43 13.85 18.28 o -11 -7 1 124.64 126.31 22.71 o -10 -7 1 109.25 110.14 17.56 o -9 -7 1 172.38 150.69 18.69 o -8 -7 1 218.22 218.61 16.30 o -7 -7 1 738.23 719.38 34.20 o -6 -7 1 251.82 264.84 16.54 o -5 -7 1 436.10 419.03 21.92 o -4 -7 1 1346.78 1362.32 71.49 o -3 -7 1 3.49 10.35 14.87 o -2 -7 1 12.88 17.33 16.00 o -1 -7 1 347.44 349.96 26.42 o 0 -7 1 1689.99 1713.55 89.51 o 1 -7 1 513.86 503.01 35.64 o 2 -7 1 1507.01 1436.63 74.81 o 3 -7 1 144.39 153.75 13.21 o 4 -7 1 143.66 131.21 12.02 o 5 -7 1 847.73 763.95 30.69 o 6 -7 1 59.83 62.99 11.49 o 7 -7 1 476.14 485.32 51.97 o 8 -7 1 38.55 50.82 11.40 o 9 -7 1 617.83 631.35 38.98 o 10 -7 1 31.43 32.19 13.90 o -12 -6 1 40.54 38.78 19.39 o -11 -6 1 55.43 42.66 17.73 o -10 -6 1 361.45 367.68 21.81 o -9 -6 1 609.49 597.16 43.99 o -8 -6 1 209.47 192.70 18.65 o -7 -6 1 1147.39 1120.05 48.46 o -6 -6 1 3296.94 3224.42 134.73 o -5 -6 1 336.49 319.96 19.78 o -4 -6 1 1452.41 1476.54 67.31 o -3 -6 1 1265.44 1282.05 71.69 o -2 -6 1 252.48 228.72 23.11 o -1 -6 1 1586.00 1592.39 86.38 o 0 -6 1 346.40 394.04 33.52 o 1 -6 1 208.66 213.28 20.36 o 2 -6 1 1061.61 1024.90 45.64 o 3 -6 1 2120.72 2036.06 89.31 o 4 -6 1 151.22 164.74 12.88 o 5 -6 1 627.03 583.89 24.88 o 6 -6 1 744.77 718.32 29.14 o 7 -6 1 17.78 25.52 8.98 o 8 -6 1 343.36 331.92 19.19 o 9 -6 1 89.60 85.13 14.10 o 10 -6 1 226.29 206.28 41.00 o 11 -6 1 265.30 233.79 29.92 o 12 -6 1 152.19 130.19 24.38 o -12 -5 1 398.90 414.09 37.12 o -11 -5 1 35.91 23.19 13.02 o -10 -5 1 14.43 10.54 9.88 o -9 -5 1 227.75 226.72 15.27 o -8 -5 1 826.44 846.08 33.49 o -7 -5 1 331.68 326.94 17.35 o -6 -5 1 1328.14 1185.12 51.66 o -5 -5 1 3361.63 3265.01 128.55 o -4 -5 1 70.02 78.45 11.18 o -3 -5 1 2421.88 2399.45 98.48 o -2 -5 1 755.56 735.56 49.75 o -1 -5 1 2431.54 2307.90 123.01 o 0 -5 1 791.47 794.66 44.65 o 1 -5 1 5646.54 5240.76 210.87 o 2 -5 1 196.80 189.52 13.07 o 3 -5 1 334.85 335.73 17.97 o 4 -5 1 974.46 899.04 37.27 o 5 -5 1 268.66 265.18 13.84 o 6 -5 1 267.78 269.14 14.09 o 7 -5 1 94.11 95.48 9.85 o 8 -5 1 1245.83 1235.30 47.45 o 9 -5 1 83.82 93.14 12.30 o 10 -5 1 800.02 719.50 35.88 o 11 -5 1 15.40 17.17 19.39 o 12 -5 1 91.77 53.74 21.05 o -14 -4 1 200.73 208.86 27.15 o -13 -4 1 23.97 2.22 18.84 o -12 -4 1 6.96 35.85 16.34 o -11 -4 1 131.57 137.73 13.56 o -10 -4 1 1128.40 1200.93 44.57 o -9 -4 1 369.72 378.34 19.44 o -8 -4 1 785.15 788.52 31.69 o -7 -4 1 1687.62 1615.10 60.23 o -6 -4 1 992.21 967.59 38.42 o -5 -4 1 2899.64 2828.99 104.13 o -4 -4 1 2163.11 2101.97 92.52 o -3 -4 1 1709.20 1641.39 69.37 o -2 -4 1 3311.97 3350.91 176.48 o -1 -4 1 1414.76 1339.74 78.15 o 0 -4 1 76.33 84.80 11.34 o 1 -4 1 883.15 857.43 38.55 o 2 -4 1 1688.17 1601.52 69.28 o 3 -4 1 1431.02 1346.67 62.57 o 4 -4 1 601.90 520.69 22.21 o 5 -4 1 1283.46 1274.84 55.97 o 6 -4 1 393.47 380.89 19.35 o 7 -4 1 1185.93 1266.46 46.62 o 8 -4 1 22.36 20.96 8.49 o 9 -4 1 213.79 213.32 15.55 o 10 -4 1 512.52 621.07 49.74 o 11 -4 1 321.27 378.38 27.12 o 12 -4 1 476.47 497.05 34.76 o 13 -4 1 32.64 21.05 19.94 o -14 -3 1 32.48 47.64 19.94 o -13 -3 1 785.99 966.07 105.54 o -12 -3 1 253.48 298.47 23.35 o -11 -3 1 563.01 635.81 63.16 o -10 -3 1 291.19 332.62 16.45 o -9 -3 1 207.68 223.46 13.74 o -8 -3 1 830.52 820.13 32.94 o -7 -3 1 1116.46 1108.06 39.80 o -6 -3 1 1470.08 1594.78 54.42 o -5 -3 1 7.73 7.08 6.03 o -4 -3 1 10157.48 10195.73 362.00 o -3 -3 1 1178.64 1210.67 52.21 o -2 -3 1 1526.34 1561.37 64.80 o -1 -3 1 1756.11 1866.17 102.05 o 0 -3 1 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