data_2105959 _cell_angle_alpha 102.23(2) _cell_angle_beta 100.34(2) _cell_angle_gamma 115.09(3) _cell_length_a 7.021(2) _cell_length_b 8.250(3) _cell_length_c 10.145(2) _exptl_crystal_F_000 388 _reflns_d_resolution_high 0.4211 _[local]_cod_data_source_file bp5069Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 166.05 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 5642.83 5634.55 57.49 o 3 0 0 58.85 65.77 7.77 o 4 0 0 191.10 184.18 12.63 o 5 0 0 1440.90 1254.09 34.54 o 6 0 0 939.38 966.72 29.55 o 7 0 0 344.61 350.69 27.38 o 8 0 0 304.71 335.68 30.10 o -9 1 0 511.43 565.43 59.84 o -6 1 0 18.82 29.68 9.42 o -5 1 0 2052.32 1988.42 39.50 o -4 1 0 479.87 481.27 20.48 o -3 1 0 85.89 113.67 8.99 o -2 1 0 1318.61 1396.85 26.03 o 1 1 0 89.08 81.49 5.36 o 2 1 0 3.03 31.52 5.24 o 3 1 0 1109.04 1174.02 25.09 o 4 1 0 1367.51 1336.66 30.43 o 5 1 0 150.76 122.93 13.66 o 7 1 0 233.49 251.14 26.15 o -9 2 0 91.10 116.55 33.55 o -8 2 0 268.26 304.14 39.36 o -7 2 0 115.12 125.28 15.73 o -6 2 0 1240.11 1117.34 35.80 o -5 2 0 18.15 21.08 6.76 o -3 2 0 186.85 214.71 15.30 o -1 2 0 1803.19 1950.54 26.56 o 0 2 0 5828.52 5796.20 39.42 o 2 2 0 3568.86 3772.13 42.81 o 3 2 0 2336.82 2249.28 39.04 o 4 2 0 459.54 396.75 18.71 o 5 2 0 308.47 293.45 15.72 o 7 2 0 264.74 247.96 27.86 o -10 3 0 104.61 148.21 36.35 o -9 3 0 553.25 562.80 54.55 o -7 3 0 827.69 798.67 44.64 o -6 3 0 1246.67 1190.11 40.26 o -5 3 0 969.84 906.19 31.74 o -4 3 0 455.35 518.28 46.65 o -3 3 0 265.30 238.63 25.54 o -2 3 0 1348.57 1256.45 20.71 o -1 3 0 20.92 20.56 4.26 o 1 3 0 2065.63 1872.73 34.41 o 2 3 0 1972.70 1810.42 38.03 o 3 3 0 2717.24 2501.13 52.53 o 5 3 0 58.58 70.06 9.60 o 7 3 0 133.36 126.12 19.69 o 8 3 0 55.29 56.12 18.67 o -11 4 0 113.42 188.36 43.86 o -9 4 0 88.55 152.56 33.90 o -8 4 0 65.59 54.18 15.58 o -7 4 0 274.64 248.64 26.69 o -5 4 0 519.06 454.40 48.11 o -4 4 0 238.26 280.27 31.12 o -3 4 0 1283.16 1210.14 25.47 o -2 4 0 11.09 20.11 5.12 o -1 4 0 4.55 15.11 4.53 o 0 4 0 677.09 737.41 19.11 o 1 4 0 468.00 406.59 18.41 o 2 4 0 55.19 58.65 10.14 o 4 4 0 878.06 826.78 23.31 o 5 4 0 177.09 183.35 14.10 o 6 4 0 43.70 41.29 13.01 o -10 5 0 410.23 588.13 58.55 o -8 5 0 127.65 116.06 21.66 o -6 5 0 1855.14 1726.59 102.22 o -5 5 0 3647.17 3480.94 118.61 o -4 5 0 5217.10 4596.73 66.12 o -3 5 0 1104.04 1076.37 40.30 o -2 5 0 632.53 739.54 21.74 o -1 5 0 83.54 67.47 6.69 o 0 5 0 966.88 947.78 27.34 o 1 5 0 696.53 657.51 25.61 o 2 5 0 234.88 239.62 20.25 o 3 5 0 705.36 764.43 26.06 o 4 5 0 780.77 738.73 21.38 o 5 5 0 85.72 83.28 14.19 o 6 5 0 249.36 220.48 20.00 o -8 6 0 402.47 384.24 39.52 o -6 6 0 207.72 204.82 32.31 o -5 6 0 768.08 569.85 40.08 o -2 6 0 2008.83 2012.42 40.97 o -1 6 0 1901.02 1770.32 37.46 o 0 6 0 1177.50 1093.10 34.05 o 1 6 0 256.14 272.99 20.98 o 2 6 0 7.57 32.78 9.29 o 4 6 0 31.40 42.89 9.59 o 5 6 0 95.06 72.86 14.83 o -4 7 0 402.44 383.37 18.50 o -3 7 0 211.05 194.31 19.49 o -2 7 0 1252.28 1163.58 49.35 o 0 7 0 141.92 140.96 15.01 o 1 7 0 44.73 47.73 8.57 o 2 7 0 66.83 74.79 9.47 o 3 7 0 72.69 77.04 10.43 o 6 7 0 104.14 75.38 16.68 o -11 8 0 165.79 213.63 40.11 o -6 8 0 256.05 268.45 36.28 o -5 8 0 474.56 507.50 47.40 o -3 8 0 2330.35 2195.62 68.96 o -2 8 0 30.76 34.81 11.41 o 0 8 0 38.18 33.81 8.67 o 2 8 0 238.93 256.73 16.86 o 3 8 0 94.68 109.47 13.37 o 4 8 0 85.58 114.92 17.76 o -7 9 0 483.17 569.46 56.00 o -6 9 0 164.45 180.34 34.23 o -5 9 0 463.85 516.24 52.04 o -4 9 0 43.00 43.56 12.08 o -3 9 0 87.24 79.12 15.67 o -1 9 0 148.96 142.99 13.62 o 0 9 0 65.07 44.25 9.52 o 1 9 0 316.79 325.02 20.47 o 2 9 0 41.99 45.23 11.73 o -9 10 0 263.28 312.39 46.52 o -3 10 0 531.36 529.87 57.93 o -1 10 0 197.90 192.15 16.60 o 0 10 0 600.49 613.02 27.52 o 4 10 0 96.56 106.66 23.41 o -10 11 0 93.08 90.22 28.02 o -7 11 0 143.95 228.39 44.16 o -5 11 0 1094.55 1145.35 85.83 o -2 11 0 124.33 108.04 16.18 o 1 11 0 36.16 61.04 13.94 o 2 11 0 0.23 55.66 15.79 o -9 12 0 49.07 116.42 34.95 o -4 12 0 83.97 100.37 22.23 o -2 12 0 115.09 126.97 18.80 o -7 13 0 90.70 148.76 38.22 o -2 13 0 101.45 109.29 26.58 o 5 -14 1 125.24 106.44 33.51 o -1 -12 1 41.16 58.72 18.98 o 1 -12 1 118.56 125.75 25.12 o 7 -12 1 196.95 189.84 42.72 o -2 -11 1 155.27 131.20 18.59 o 0 -11 1 142.28 138.53 19.58 o 3 -11 1 400.66 391.58 52.32 o 5 -11 1 924.17 1018.19 82.70 o 8 -11 1 107.09 142.85 36.78 o -4 -10 1 48.62 61.59 16.62 o -2 -10 1 165.04 151.91 16.71 o 0 -10 1 175.97 191.49 16.61 o 2 -10 1 70.07 79.20 18.28 o 5 -10 1 131.21 143.63 32.35 o -5 -9 1 24.01 64.21 15.95 o -4 -9 1 14.33 55.62 14.52 o -3 -9 1 34.85 54.04 13.31 o -2 -9 1 48.71 46.49 12.27 o -1 -9 1 63.09 59.46 11.47 o 0 -9 1 70.89 44.24 10.30 o 1 -9 1 2023.30 2112.51 49.95 o 2 -9 1 241.33 250.93 24.28 o 3 -9 1 290.25 270.43 39.11 o 4 -9 1 209.65 246.19 37.73 o 5 -9 1 329.82 334.55 44.23 o 6 -9 1 155.58 183.47 34.30 o -4 -8 1 395.91 394.17 22.24 o -3 -8 1 50.14 83.31 13.46 o -2 -8 1 36.55 59.81 9.93 o -1 -8 1 677.60 683.30 20.16 o 4 -8 1 173.83 182.98 16.77 o 5 -8 1 771.18 846.56 38.14 o 6 -8 1 755.25 830.41 48.89 o -5 -7 1 67.97 86.05 13.99 o -4 -7 1 179.40 172.91 15.27 o -2 -7 1 39.12 38.06 8.10 o 0 -7 1 254.53 258.11 21.90 o 1 -7 1 1130.43 1070.42 38.06 o 2 -7 1 31.58 65.45 11.04 o 3 -7 1 1646.56 1625.73 40.61 o 10 -7 1 121.99 116.29 31.74 o -6 -6 1 130.84 111.54 20.22 o -5 -6 1 131.73 138.59 14.16 o -4 -6 1 71.65 73.98 10.62 o -2 -6 1 51.23 60.87 11.21 o -1 -6 1 2246.70 2115.70 52.80 o 0 -6 1 1703.02 1675.45 35.44 o 1 -6 1 1022.06 1012.91 28.32 o 2 -6 1 835.45 858.82 27.23 o 3 -6 1 41.40 52.76 9.76 o 4 -6 1 1318.01 1054.68 36.22 o 6 -6 1 218.23 219.05 33.32 o 8 -6 1 44.89 55.94 18.48 o 10 -6 1 96.44 103.98 32.37 o 11 -6 1 166.69 221.08 43.11 o -6 -5 1 115.11 151.13 21.12 o -5 -5 1 103.72 97.07 11.93 o -4 -5 1 63.01 76.21 9.55 o -3 -5 1 58.74 58.27 14.41 o -2 -5 1 1304.89 1221.39 39.03 o -1 -5 1 60.87 61.09 10.26 o 0 -5 1 1198.59 1263.95 30.19 o 1 -5 1 23.12 30.90 5.82 o 2 -5 1 311.33 334.79 17.36 o 3 -5 1 160.35 184.66 11.78 o 4 -5 1 38.20 46.94 8.59 o 7 -5 1 73.93 49.32 11.73 o 8 -5 1 98.88 95.35 19.26 o -5 -4 1 122.72 120.97 12.35 o -4 -4 1 1010.54 983.73 27.15 o -3 -4 1 1359.30 1174.86 38.00 o -2 -4 1 3127.73 2899.00 56.87 o -1 -4 1 62.70 56.76 7.58 o 0 -4 1 35.93 34.21 6.37 o 1 -4 1 2007.88 2111.61 35.39 o 2 -4 1 3487.13 3821.29 47.70 o 3 -4 1 892.90 905.69 24.33 o 4 -4 1 2510.44 2560.30 94.73 o 5 -4 1 326.10 259.16 39.04 o 7 -4 1 165.92 134.81 19.87 o 9 -4 1 82.81 124.51 30.47 o 11 -4 1 133.00 155.01 40.82 o -8 -3 1 235.83 218.11 25.38 o -7 -3 1 114.98 105.33 18.40 o -6 -3 1 370.27 381.23 20.36 o -5 -3 1 332.57 321.20 19.80 o -3 -3 1 52.85 63.38 9.16 o -2 -3 1 1106.36 1018.01 26.57 o -1 -3 1 292.68 311.13 13.74 o 0 -3 1 17078.20 15606.20 83.14 o 1 -3 1 1434.54 1477.35 28.40 o 2 -3 1 6108.04 5793.46 47.09 o 3 -3 1 162.03 185.21 14.22 o 4 -3 1 467.26 329.60 24.35 o 6 -3 1 1248.13 1155.69 41.06 o 8 -3 1 136.42 135.54 28.26 o -9 -2 1 125.77 137.20 22.31 o -5 -2 1 679.10 652.17 26.45 o -4 -2 1 402.78 375.33 18.48 o -3 -2 1 290.40 270.03 13.81 o -2 -2 1 51.61 54.28 6.79 o -1 -2 1 7.90 19.12 4.29 o 0 -2 1 131.07 164.81 9.50 o 1 -2 1 1596.46 1552.03 18.83 o 2 -2 1 200.30 205.76 11.74 o 3 -2 1 438.05 396.53 22.81 o 4 -2 1 117.18 97.32 9.71 o 6 -2 1 32.85 36.75 7.67 o 7 -2 1 434.33 518.02 45.66 o -7 -1 1 462.42 490.69 32.08 o -6 -1 1 440.59 388.72 21.07 o -5 -1 1 59.05 54.83 8.76 o -4 -1 1 104.93 99.83 11.36 o -3 -1 1 570.35 583.83 17.36 o -2 -1 1 2725.88 2460.74 29.97 o -1 -1 1 4351.75 4151.70 28.74 o 2 -1 1 8911.18 9393.10 72.94 o 3 -1 1 1245.49 1169.67 23.82 o 4 -1 1 540.58 543.77 19.65 o 5 -1 1 3824.95 3548.31 54.69 o 6 -1 1 360.85 224.24 28.69 o -9 0 1 148.68 216.92 43.93 o -7 0 1 1031.73 1120.98 44.36 o -6 0 1 1336.38 1335.83 33.77 o -5 0 1 56.25 57.97 9.20 o -4 0 1 2070.25 2192.91 50.54 o -3 0 1 42.27 59.11 8.02 o -2 0 1 4445.91 4879.60 51.79 o 1 0 1 315.63 330.01 9.68 o 2 0 1 9897.34 9268.53 58.56 o 3 0 1 1039.58 911.62 22.35 o 4 0 1 295.52 264.29 15.26 o 7 0 1 123.32 121.18 18.85 o 8 0 1 139.99 167.47 40.10 o 9 0 1 153.21 206.69 47.21 o -8 1 1 375.70 388.03 29.56 o -7 1 1 616.89 657.38 26.07 o -6 1 1 19.06 26.51 7.24 o -4 1 1 326.68 319.38 16.95 o -3 1 1 902.00 1063.36 23.54 o -2 1 1 538.33 592.22 12.74 o 1 1 1 3324.54 3163.73 34.51 o 2 1 1 1789.00 1894.30 28.02 o 3 1 1 497.71 443.01 15.78 o 4 1 1 49.32 63.39 8.07 o 5 1 1 1467.19 1480.41 64.58 o 6 1 1 67.31 96.35 13.60 o -10 2 1 337.82 459.71 55.49 o -9 2 1 56.58 92.82 29.74 o -7 2 1 14.38 27.67 8.49 o -6 2 1 691.36 693.29 28.02 o -5 2 1 262.19 248.09 15.20 o -4 2 1 27213.90 27573.30 177.16 o -3 2 1 271.62 241.36 20.50 o -2 2 1 2694.56 3110.67 47.88 o -1 2 1 884.69 904.49 18.62 o 0 2 1 620.96 600.88 14.81 o 1 2 1 1515.05 1587.52 29.18 o 2 2 1 4218.31 4438.45 55.72 o 3 2 1 2553.24 2411.19 45.83 o 4 2 1 1393.07 1337.99 43.42 o 6 2 1 228.06 212.02 16.30 o 8 2 1 162.90 154.37 30.48 o 9 2 1 137.42 90.32 29.36 o -9 3 1 342.52 426.46 48.13 o -6 3 1 1588.11 1574.04 47.37 o -5 3 1 43.87 44.03 6.79 o -4 3 1 146.04 138.29 16.16 o -3 3 1 75.93 69.72 6.74 o -2 3 1 572.73 653.19 18.60 o -1 3 1 1012.18 1044.25 18.25 o 1 3 1 753.69 694.88 22.27 o 2 3 1 89.52 84.80 10.30 o 3 3 1 115.49 109.53 12.27 o 4 3 1 39.21 47.44 12.49 o 5 3 1 142.38 133.22 12.21 o 6 3 1 285.28 264.15 19.38 o -8 4 1 45.15 56.86 18.09 o -7 4 1 286.73 324.76 30.70 o -4 4 1 2721.71 2328.95 42.32 o -3 4 1 1522.32 1527.41 29.29 o -2 4 1 4500.17 4622.18 60.13 o -1 4 1 145.65 121.93 9.16 o 0 4 1 1866.13 1954.73 36.93 o 1 4 1 1104.28 1076.11 30.60 o 2 4 1 65.73 58.12 10.06 o 3 4 1 274.79 237.37 21.50 o 4 4 1 26.91 40.85 9.22 o 5 4 1 109.40 111.11 12.96 o 6 4 1 296.87 280.97 22.48 o 7 4 1 80.34 65.95 15.54 o 8 4 1 119.66 105.07 30.31 o -11 5 1 189.85 321.12 49.90 o -9 5 1 90.10 85.29 22.05 o -8 5 1 253.70 232.38 29.57 o -6 5 1 462.16 412.75 49.68 o -4 5 1 32.06 36.30 5.82 o -3 5 1 6775.46 6543.97 74.38 o -2 5 1 531.77 560.95 20.74 o -1 5 1 2813.12 2714.90 43.75 o 2 5 1 145.52 139.32 17.34 o 3 5 1 122.57 137.22 12.56 o 4 5 1 76.62 96.52 12.45 o 5 5 1 125.60 158.99 15.59 o -9 6 1 204.58 194.62 32.11 o -5 6 1 39.22 29.38 5.80 o -4 6 1 239.58 208.66 13.91 o -3 6 1 412.95 352.83 16.81 o -1 6 1 108.35 92.83 10.39 o 0 6 1 1675.20 1555.57 40.55 o 4 6 1 196.79 205.70 16.65 o 5 6 1 184.80 186.72 18.59 o -10 7 1 155.90 133.18 27.50 o -9 7 1 625.30 512.55 51.04 o -8 7 1 509.36 745.09 54.18 o -7 7 1 276.56 309.10 35.64 o -6 7 1 174.62 183.89 28.70 o -5 7 1 239.57 228.42 30.23 o -3 7 1 742.70 665.56 31.19 o -2 7 1 104.48 95.52 16.31 o -1 7 1 1433.80 1380.36 39.19 o 0 7 1 851.11 840.66 23.28 o 2 7 1 261.72 273.03 16.66 o 4 7 1 37.12 49.98 12.54 o -10 8 1 157.99 131.13 30.01 o -9 8 1 107.79 116.63 28.91 o -5 8 1 799.91 800.90 58.14 o -4 8 1 171.09 203.54 30.41 o -1 8 1 379.51 349.22 17.65 o 0 8 1 427.15 425.82 18.84 o 1 8 1 96.33 111.77 12.32 o 2 8 1 160.29 162.64 14.79 o 4 8 1 98.55 109.41 20.39 o -10 9 1 197.02 182.49 37.22 o -4 9 1 70.13 65.71 15.15 o -2 9 1 52.88 38.66 11.11 o 1 9 1 105.94 116.03 13.52 o 2 9 1 227.61 228.95 17.36 o -8 10 1 127.51 164.37 33.59 o -7 10 1 916.52 1016.80 77.12 o -6 10 1 117.89 155.70 33.98 o -3 10 1 212.66 225.01 19.56 o -2 10 1 111.40 69.81 17.75 o -1 10 1 76.54 76.04 15.67 o 0 10 1 111.19 91.41 13.64 o 1 10 1 20.26 45.54 12.47 o 2 10 1 54.62 64.41 14.06 o -5 11 1 237.16 234.04 42.80 o -4 11 1 17.16 46.23 12.88 o -3 11 1 330.33 337.93 24.98 o -2 11 1 54.07 78.58 14.91 o 3 11 1 63.42 70.28 21.39 o -7 12 1 190.28 219.01 43.43 o -5 12 1 176.15 199.32 28.77 o -4 12 1 135.85 140.51 18.71 o 0 12 1 104.11 108.74 21.95 o -6 13 1 236.77 222.06 30.80 o -3 13 1 48.59 68.40 18.54 o 1 -12 2 212.33 183.56 21.81 o 2 -12 2 133.02 146.29 25.24 o 3 -12 2 414.35 419.98 58.30 o 4 -12 2 174.15 193.35 43.80 o 8 -12 2 104.67 146.87 43.48 o 1 -11 2 26.43 48.93 14.46 o 7 -11 2 221.98 226.72 43.68 o -3 -10 2 106.15 97.44 17.13 o 0 -10 2 146.25 147.80 17.69 o 1 -10 2 113.40 118.53 19.70 o 3 -10 2 404.83 396.38 31.45 o 5 -10 2 395.83 410.54 49.92 o 6 -10 2 197.22 244.21 43.14 o 7 -10 2 197.71 275.66 43.38 o -4 -9 2 34.93 35.79 11.90 o -1 -9 2 303.30 332.25 17.01 o 1 -9 2 934.37 961.37 44.70 o 2 -9 2 96.21 78.22 16.05 o 3 -9 2 38.77 45.76 14.03 o 4 -9 2 683.09 712.43 60.19 o 7 -9 2 321.11 347.40 38.33 o 10 -9 2 82.64 95.12 28.52 o -6 -8 2 25.39 61.01 20.15 o -4 -8 2 106.96 128.63 15.02 o -2 -8 2 94.42 85.94 10.63 o -1 -8 2 356.49 353.28 16.52 o 1 -8 2 192.12 213.55 16.10 o 3 -8 2 180.23 184.30 13.73 o 4 -8 2 34.97 37.92 10.36 o 6 -8 2 94.77 131.76 23.33 o 9 -8 2 100.10 112.92 25.15 o 10 -8 2 114.22 181.05 34.22 o -6 -7 2 88.95 142.16 19.19 o -5 -7 2 54.70 49.34 12.17 o -4 -7 2 154.41 147.42 13.70 o -3 -7 2 662.11 693.09 21.12 o -2 -7 2 696.51 672.55 19.45 o 0 -7 2 391.65 369.80 20.73 o 1 -7 2 630.47 599.96 24.08 o 3 -7 2 332.81 322.46 20.67 o 4 -7 2 1673.04 1679.37 46.86 o 9 -7 2 105.92 102.15 27.27 o 10 -7 2 127.77 116.01 32.08 o -8 -6 2 85.82 99.01 24.81 o -6 -6 2 69.42 95.60 15.97 o -5 -6 2 422.29 415.11 20.82 o -3 -6 2 241.99 245.27 12.85 o -2 -6 2 16.61 28.39 9.45 o -1 -6 2 160.17 158.31 15.75 o 0 -6 2 966.17 985.56 29.20 o 1 -6 2 417.05 443.43 21.44 o 2 -6 2 5512.77 5622.32 80.47 o 3 -6 2 400.32 391.82 19.37 o 4 -6 2 910.77 754.45 23.40 o 8 -6 2 123.24 114.28 21.55 o 10 -6 2 116.62 179.77 36.23 o -5 -5 2 88.49 114.00 12.29 o -4 -5 2 222.96 221.61 12.16 o -3 -5 2 932.41 1010.10 40.42 o -2 -5 2 102.01 100.58 13.52 o -1 -5 2 1621.52 1515.79 35.64 o 0 -5 2 328.81 360.80 16.41 o 1 -5 2 427.36 398.03 18.03 o 2 -5 2 767.09 751.59 21.72 o 3 -5 2 545.26 476.88 16.05 o 4 -5 2 1338.61 1312.46 43.79 o 5 -5 2 155.13 107.53 16.09 o 6 -5 2 427.34 339.23 47.85 o 7 -5 2 401.50 360.00 33.02 o 9 -5 2 320.21 355.64 45.36 o -6 -4 2 26.09 36.86 12.21 o -5 -4 2 544.24 553.29 22.35 o -4 -4 2 360.64 326.08 18.62 o -3 -4 2 1377.94 1322.03 35.94 o -2 -4 2 1506.81 1481.31 34.65 o -1 -4 2 216.00 209.04 12.85 o 0 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