data_2239686 _cell_angle_alpha 90.000 _cell_angle_beta 118.923 _cell_angle_gamma 90.000 _cell_length_a 13.8505 _cell_length_b 16.2486 _cell_length_c 15.2586 _exptl_crystal_F_000 1648.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file bh2500Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' job in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 342.07 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 10389.10 10420.54 426.80 o 3 0 0 16.83 22.55 6.00 o 5 0 0 175.36 131.54 19.83 o 6 0 0 6377.24 6044.35 210.47 o 7 0 0 15893.43 15915.20 992.53 o 8 0 0 20393.62 20264.61 612.72 o 9 0 0 86.46 246.02 89.98 o 10 0 0 841.18 814.34 76.29 o 11 0 0 4553.92 4320.23 188.27 o 12 0 0 1874.17 2054.98 128.77 o 13 0 0 4225.97 4460.56 205.92 o 14 0 0 2492.93 2675.88 390.38 o 15 0 0 48.50 131.54 72.53 o 2 1 0 700.71 710.49 16.73 o 3 1 0 16969.58 16841.82 257.36 o 4 1 0 87932.53 85918.65 1193.53 o 5 1 0 312.38 295.10 19.31 o 6 1 0 7357.53 7262.49 150.08 o 7 1 0 8712.80 8587.67 199.65 o 8 1 0 1589.31 1930.47 68.64 o 9 1 0 5710.27 5577.61 149.44 o 10 1 0 104.88 71.15 23.09 o 11 1 0 91.17 127.42 26.89 o 12 1 0 1270.53 1385.23 79.12 o 13 1 0 1565.41 1749.87 93.71 o 14 1 0 755.87 681.35 93.49 o 15 1 0 328.04 400.50 90.81 o 1 2 0 607.79 589.59 13.72 o 2 2 0 14553.09 15324.36 217.49 o 3 2 0 27.94 66.85 9.49 o 4 2 0 266.05 94.41 11.46 o 5 2 0 14.35 81.30 8.44 o 6 2 0 8815.79 8520.86 172.11 o 7 2 0 13266.41 12982.88 254.76 o 8 2 0 1306.31 1131.70 80.15 o 9 2 0 166.17 207.08 31.10 o 10 2 0 642.75 613.79 46.81 o 11 2 0 4158.10 4067.81 170.79 o 12 2 0 3538.75 3664.66 122.97 o 13 2 0 2583.47 2611.14 106.38 o 14 2 0 1640.51 1803.87 118.98 o 15 2 0 19.72 -18.57 33.08 o 1 3 0 19.03 65.30 4.89 o 2 3 0 1675.80 1697.43 27.90 o 3 3 0 34213.13 33618.24 472.03 o 4 3 0 1925.35 2107.69 40.33 o 5 3 0 262.29 245.84 15.30 o 6 3 0 14295.51 14326.28 273.29 o 7 3 0 18027.81 18024.74 342.54 o 8 3 0 17512.29 17413.26 377.38 o 9 3 0 4090.30 4065.37 158.81 o 10 3 0 142.64 137.18 24.67 o 11 3 0 669.89 633.92 50.33 o 12 3 0 7112.56 7303.04 199.05 o 13 3 0 1034.09 1080.48 85.21 o 14 3 0 352.81 282.46 57.16 o 15 3 0 310.52 252.25 52.22 o 1 4 0 1014.29 1093.42 31.45 o 2 4 0 16782.89 17103.33 260.50 o 3 4 0 19.15 28.41 4.50 o 4 4 0 8156.82 7795.72 150.35 o 5 4 0 2056.62 1702.92 41.45 o 6 4 0 9548.08 9167.99 166.11 o 7 4 0 17546.79 17097.23 326.24 o 8 4 0 6171.21 6049.45 153.83 o 9 4 0 290.94 281.32 29.87 o 10 4 0 298.42 335.50 50.22 o 11 4 0 6960.26 6978.58 187.30 o 12 4 0 3879.02 4335.36 164.07 o 13 4 0 1940.52 1998.19 151.83 o 14 4 0 1399.78 1435.81 105.77 o 15 4 0 30.08 33.82 38.08 o 1 5 0 7828.73 8012.73 126.34 o 2 5 0 3190.64 3414.44 77.93 o 3 5 0 14249.88 14848.30 253.45 o 4 5 0 4.52 9.84 5.57 o 5 5 0 184.36 204.07 12.70 o 6 5 0 22718.95 23130.39 388.67 o 7 5 0 12812.68 12632.80 248.38 o 8 5 0 6779.11 6264.28 157.97 o 9 5 0 6159.29 6096.93 159.21 o 10 5 0 883.14 1017.27 59.10 o 11 5 0 556.80 494.86 54.10 o 12 5 0 4158.91 4218.48 161.75 o 13 5 0 2321.03 2214.22 129.22 o 14 5 0 237.41 121.78 41.27 o 15 5 0 205.30 195.33 51.66 o 0 6 0 96651.34 88244.20 1729.71 o 1 6 0 1863.50 1982.90 38.05 o 2 6 0 17011.22 17801.70 272.82 o 3 6 0 2867.78 3076.37 56.91 o 4 6 0 10266.08 9265.06 163.38 o 5 6 0 9628.91 9734.27 172.03 o 6 6 0 9747.98 9761.81 161.60 o 7 6 0 4557.22 4410.55 96.88 o 8 6 0 6329.60 6429.59 160.87 o 9 6 0 2395.92 2531.58 87.83 o 10 6 0 59.83 72.27 20.53 o 11 6 0 2488.36 2289.19 114.93 o 12 6 0 3098.31 3135.83 135.57 o 13 6 0 1090.61 1104.66 90.35 o 14 6 0 1009.73 1167.44 141.79 o 15 6 0 14.13 10.03 35.35 o 1 7 0 19394.76 22134.40 336.99 o 2 7 0 1734.77 1773.29 41.49 o 3 7 0 1511.71 1238.72 37.06 o 4 7 0 24.74 6.40 8.25 o 5 7 0 2140.13 2514.00 53.10 o 6 7 0 16387.32 16449.86 310.32 o 7 7 0 5930.03 5479.91 144.53 o 8 7 0 3440.74 3617.20 82.45 o 9 7 0 4308.89 4024.28 115.21 o 10 7 0 463.44 476.22 65.28 o 11 7 0 1427.18 1458.99 114.38 o 12 7 0 1613.79 1725.39 121.36 o 13 7 0 3125.37 3074.85 140.03 o 14 7 0 620.84 584.22 69.33 o 0 8 0 58229.22 55283.08 1091.23 o 1 8 0 679.05 676.82 25.57 o 2 8 0 8070.59 8203.31 161.01 o 3 8 0 0.07 21.53 7.94 o 4 8 0 5361.52 4485.45 110.54 o 5 8 0 2708.00 2575.36 74.64 o 6 8 0 4991.66 4929.08 152.41 o 7 8 0 5277.73 5418.28 118.67 o 8 8 0 3267.50 2981.83 77.79 o 9 8 0 1198.33 1193.03 77.21 o 10 8 0 5.75 -20.08 20.08 o 11 8 0 698.63 778.45 73.43 o 12 8 0 2402.92 2481.00 127.39 o 13 8 0 620.71 709.56 78.07 o 14 8 0 400.42 398.13 61.74 o 1 9 0 3647.44 4354.44 77.17 o 2 9 0 821.28 827.42 33.35 o 3 9 0 27108.75 28061.56 570.31 o 4 9 0 1573.84 1444.76 49.55 o 5 9 0 1579.85 1759.40 69.41 o 6 9 0 10565.54 10306.19 233.68 o 7 9 0 8616.99 8686.40 206.20 o 8 9 0 1698.56 1849.33 84.34 o 9 9 0 4144.70 4138.38 251.56 o 10 9 0 877.81 851.95 68.86 o 11 9 0 547.06 413.88 81.73 o 12 9 0 2248.43 2071.24 115.97 o 13 9 0 872.08 758.97 76.84 o 14 9 0 19.27 12.30 35.55 o 0 10 0 117012.05 113095.95 2219.52 o 1 10 0 646.59 614.34 29.04 o 2 10 0 8684.41 8796.53 175.34 o 3 10 0 1068.03 1156.36 46.34 o 4 10 0 23296.93 23084.17 478.49 o 5 10 0 211.51 226.53 23.14 o 6 10 0 10992.39 11043.85 355.10 o 7 10 0 9607.16 9948.36 267.61 o 8 10 0 5293.55 5249.30 142.90 o 9 10 0 244.61 277.62 39.50 o 10 10 0 1803.64 1853.87 100.60 o 11 10 0 3263.35 3272.88 136.90 o 12 10 0 2366.32 2415.55 126.86 o 13 10 0 3275.15 3212.39 209.57 o 1 11 0 1214.48 1158.20 39.74 o 2 11 0 120.12 127.59 16.11 o 3 11 0 1708.95 1754.00 58.00 o 4 11 0 3603.55 3920.19 104.44 o 5 11 0 494.84 547.39 42.04 o 6 11 0 2638.28 2642.32 134.09 o 7 11 0 2240.58 2125.10 74.81 o 8 11 0 29.47 51.95 24.31 o 9 11 0 4741.52 4631.24 193.11 o 10 11 0 4.51 30.63 26.12 o 11 11 0 770.23 929.51 78.86 o 12 11 0 638.23 565.79 65.34 o 13 11 0 1184.44 1191.86 96.00 o 0 12 0 64278.85 65342.02 1494.97 o 1 12 0 2011.24 2105.22 64.41 o 2 12 0 2162.09 2136.33 66.20 o 3 12 0 29.92 41.76 15.46 o 4 12 0 14714.91 14470.56 314.80 o 5 12 0 1831.90 1775.42 65.02 o 6 12 0 1660.51 1575.15 99.63 o 7 12 0 982.07 1079.63 96.82 o 8 12 0 4699.96 4141.37 178.09 o 9 12 0 5.26 13.28 24.32 o 10 12 0 21.23 35.39 26.59 o 11 12 0 141.54 202.59 42.45 o 12 12 0 1883.30 2090.74 118.98 o 1 13 0 459.16 525.45 33.07 o 2 13 0 40.19 21.90 16.58 o 3 13 0 1415.14 1376.50 60.86 o 4 13 0 246.40 292.67 31.49 o 5 13 0 933.56 1057.96 53.90 o 6 13 0 1571.86 1698.70 83.41 o 7 13 0 2043.48 1960.77 145.92 o 8 13 0 774.50 992.56 85.80 o 9 13 0 3504.31 3036.27 124.10 o 10 13 0 23.95 41.10 27.45 o 11 13 0 261.76 247.75 48.80 o 12 13 0 678.63 706.67 93.11 o 0 14 0 18137.85 18964.73 812.27 o 1 14 0 1985.85 1845.69 61.44 o 2 14 0 3539.70 3461.25 96.63 o 3 14 0 8.43 17.12 14.89 o 4 14 0 3009.31 3021.93 107.70 o 5 14 0 2106.23 1982.89 84.57 o 6 14 0 7392.62 7001.24 208.34 o 7 14 0 1436.08 1356.30 136.45 o 8 14 0 2118.00 2136.77 101.15 o 9 14 0 72.23 33.95 28.30 o 10 14 0 1770.39 1677.34 104.27 o 11 14 0 789.87 743.27 73.86 o 1 15 0 2287.25 2140.16 106.53 o 2 15 0 106.39 113.03 44.08 o 3 15 0 41.92 80.07 28.78 o 4 15 0 49.65 21.15 26.12 o 5 15 0 9.17 34.66 31.66 o 6 15 0 1490.75 1463.25 98.86 o 7 15 0 859.84 938.08 68.30 o 8 15 0 2022.68 1950.80 150.96 o 9 15 0 1395.07 1501.76 113.40 o 10 15 0 375.82 384.28 62.49 o 11 15 0 149.64 145.74 84.87 o 0 16 0 15839.85 15507.83 691.90 o 1 16 0 464.46 498.03 57.55 o 2 16 0 703.97 745.03 68.89 o 3 16 0 6.13 5.10 24.18 o 4 16 0 3663.52 3589.02 263.90 o 5 16 0 190.92 242.43 43.68 o 6 16 0 938.70 877.62 78.77 o 7 16 0 1887.94 1743.12 110.43 o 8 16 0 2509.21 2344.02 134.43 o 9 16 0 54.56 27.80 35.33 o 10 16 0 28.18 141.27 45.21 o 1 17 0 693.45 556.39 62.13 o 2 17 0 103.99 152.44 49.90 o 3 17 0 3987.87 3471.98 154.95 o 4 17 0 12.91 38.88 28.27 o 5 17 0 1279.57 1091.02 165.57 o 6 17 0 457.88 426.62 80.70 o 7 17 0 2405.01 2253.88 139.88 o 8 17 0 977.07 1014.81 109.73 o 9 17 0 1470.87 1371.09 113.04 o 0 18 0 8711.65 8686.79 434.23 o 1 18 0 92.06 59.81 33.24 o 2 18 0 453.26 368.19 53.64 o 3 18 0 59.67 57.94 33.24 o 4 18 0 1515.46 1547.28 109.99 o 5 18 0 2.27 2.95 31.67 o 6 18 0 1116.47 966.05 88.66 o 7 18 0 1311.34 1297.97 112.49 o 8 18 0 743.08 681.30 79.60 o 1 19 0 84.86 54.67 33.37 o 2 19 0 327.46 359.24 90.34 o 3 19 0 510.75 523.84 65.82 o 4 19 0 50.87 64.44 35.78 o 5 19 0 39.84 104.45 41.74 o 6 19 0 1180.57 1065.54 95.52 o 0 20 0 10147.36 9623.42 485.13 o 1 20 0 240.45 254.54 51.92 o 2 20 0 296.86 324.54 55.90 o 3 20 0 2.85 54.33 39.79 o 4 20 0 3451.34 3181.90 219.64 o 5 20 0 530.11 648.52 173.56 o 1 21 0 33.63 58.39 39.53 o -16 1 1 103.56 106.56 53.90 o -15 1 1 120.24 170.56 44.39 o -14 1 1 9.73 48.84 28.29 o -13 1 1 1070.58 913.35 70.43 o -12 1 1 258.21 183.84 32.20 o -11 1 1 25.43 -1.12 16.78 o -10 1 1 187.08 155.53 24.97 o -9 1 1 127.04 147.65 23.25 o -8 1 1 356.69 317.91 29.45 o -7 1 1 0.79 -8.09 8.09 o -6 1 1 132.68 148.08 13.95 o -5 1 1 2310.77 2512.36 58.57 o -4 1 1 1.20 -3.44 3.44 o -3 1 1 33.64 18.72 10.64 o -2 1 1 4.59 11.33 2.10 o 1 1 1 0.77 448.36 26.02 o 2 1 1 158.24 156.28 7.73 o 3 1 1 13250.91 13360.84 251.39 o 4 1 1 3861.38 4035.19 86.63 o 5 1 1 22.85 25.92 7.33 o 6 1 1 29.38 25.59 10.19 o 7 1 1 3296.22 3527.27 122.74 o 8 1 1 1388.52 1428.39 61.59 o 9 1 1 34.55 43.85 17.40 o 10 1 1 1.92 6.08 17.41 o 11 1 1 44.70 49.54 22.68 o 12 1 1 28.77 38.98 23.13 o 13 1 1 9.20 31.66 29.89 o 14 1 1 40.34 40.09 44.33 o 15 1 1 245.81 254.37 69.09 o -16 2 1 58.47 46.29 51.87 o -15 2 1 74.70 77.00 38.14 o -14 2 1 18.32 10.68 29.92 o -13 2 1 185.69 222.45 35.71 o -12 2 1 159.41 172.57 31.09 o -11 2 1 420.55 439.27 43.86 o -10 2 1 0.01 14.80 16.30 o -9 2 1 2405.74 2626.70 86.57 o -8 2 1 2.25 -7.65 10.42 o -7 2 1 177.07 136.66 17.27 o -6 2 1 695.45 689.33 32.18 o -5 2 1 4052.56 3994.55 69.12 o -4 2 1 460.29 455.91 16.12 o -3 2 1 351.84 360.87 12.86 o -2 2 1 1070.97 1144.18 21.44 o -1 2 1 57.36 63.90 10.14 o 0 2 1 1442.80 1502.47 52.66 o 1 2 1 139.50 115.67 10.82 o 2 2 1 1028.16 1032.55 22.99 o 3 2 1 1901.33 1903.06 35.46 o 4 2 1 2572.30 2763.29 50.27 o 5 2 1 72.62 78.46 11.30 o 6 2 1 27.63 23.81 10.15 o 7 2 1 2892.85 2922.77 104.28 o 8 2 1 118.15 68.96 18.18 o 9 2 1 93.28 78.74 19.82 o 10 2 1 4.92 -9.01 15.37 o 11 2 1 747.92 785.10 56.49 o 12 2 1 125.62 121.15 29.31 o 13 2 1 220.30 249.74 47.19 o 14 2 1 21.11 11.39 47.07 o 15 2 1 50.42 33.47 46.37 o -16 3 1 51.25 36.82 40.91 o -15 3 1 505.41 526.39 68.53 o -14 3 1 0.29 1.59 27.69 o -13 3 1 7.46 16.65 21.97 o -12 3 1 81.98 111.03 26.25 o -11 3 1 64.85 49.17 19.87 o -10 3 1 308.66 240.52 35.94 o -9 3 1 247.81 274.01 32.52 o -8 3 1 1913.87 1914.00 67.43 o -7 3 1 19.70 5.72 10.19 o -6 3 1 823.88 851.44 53.49 o -5 3 1 39.34 32.15 6.05 o -4 3 1 2709.52 2663.11 44.97 o -3 3 1 543.58 588.26 15.44 o -2 3 1 374.47 394.39 12.31 o -1 3 1 810.04 859.21 16.53 o 0 3 1 4.09 3.53 5.64 o 1 3 1 26.07 33.77 6.28 o 2 3 1 46.91 35.02 7.50 o 3 3 1 1717.26 1992.31 39.02 o 4 3 1 2775.08 2654.05 48.61 o 5 3 1 13.59 24.99 7.50 o 6 3 1 5.46 -0.27 8.31 o 7 3 1 1387.35 1493.44 49.51 o 8 3 1 2204.16 2041.98 72.20 o 9 3 1 129.80 88.22 21.77 o 10 3 1 123.57 144.37 27.11 o 11 3 1 178.10 179.69 30.45 o 12 3 1 27.26 31.00 27.90 o 13 3 1 29.53 45.51 30.26 o 14 3 1 67.11 103.83 41.65 o 15 3 1 1.75 -11.43 57.36 o -15 4 1 142.13 121.72 62.66 o -14 4 1 115.55 48.35 35.44 o -13 4 1 10.16 39.13 29.09 o -12 4 1 211.03 204.64 33.13 o -11 4 1 272.37 261.94 33.08 o -10 4 1 170.69 131.15 24.18 o -9 4 1 27.18 43.85 16.28 o -8 4 1 86.91 103.65 18.78 o -7 4 1 345.78 335.74 22.53 o -6 4 1 1595.74 1622.15 43.19 o -5 4 1 953.80 918.83 30.01 o -4 4 1 661.43 713.63 19.95 o -3 4 1 214.07 236.47 11.17 o -2 4 1 622.00 608.06 14.88 o -1 4 1 183.37 197.50 8.39 o 0 4 1 118.27 87.50 7.41 o 1 4 1 49.63 25.70 7.93 o 2 4 1 279.41 338.09 14.73 o 3 4 1 1146.15 1319.49 33.13 o 4 4 1 4107.45 4037.87 79.00 o 5 4 1 89.44 92.47 10.22 o 6 4 1 1815.09 1903.89 52.03 o 7 4 1 2140.53 2269.70 64.05 o 8 4 1 1.21 6.49 15.12 o 9 4 1 119.86 113.97 22.24 o 10 4 1 290.93 235.83 30.88 o 11 4 1 915.47 882.95 59.41 o 12 4 1 159.67 95.51 33.66 o 13 4 1 268.04 282.99 50.42 o 14 4 1 2.89 11.03 32.31 o -15 5 1 161.38 157.52 48.76 o -14 5 1 26.16 43.55 34.85 o -13 5 1 68.82 51.12 32.01 o -12 5 1 242.36 250.50 34.99 o -11 5 1 251.46 301.36 35.72 o -10 5 1 550.65 502.73 41.45 o -9 5 1 639.75 624.33 43.23 o -8 5 1 2139.57 2271.31 78.59 o -7 5 1 130.67 115.73 21.78 o -6 5 1 747.82 718.39 33.28 o -5 5 1 70.36 85.56 10.46 o -4 5 1 2028.09 2102.54 40.66 o -3 5 1 628.64 613.95 16.38 o -2 5 1 17.62 20.17 3.91 o -1 5 1 1785.04 1830.34 32.78 o 0 5 1 983.62 1063.57 25.23 o 1 5 1 218.54 217.61 10.42 o 2 5 1 33.58 28.98 7.27 o 3 5 1 631.33 652.66 29.39 o 4 5 1 206.17 206.41 19.55 o 5 5 1 288.97 319.30 19.33 o 6 5 1 1245.97 1270.06 39.44 o 7 5 1 378.80 407.19 28.47 o 8 5 1 826.79 803.62 46.12 o 9 5 1 10.56 14.82 14.65 o 10 5 1 879.31 821.01 52.65 o 11 5 1 572.95 610.02 60.85 o 12 5 1 38.32 35.33 27.91 o 13 5 1 122.04 166.78 43.65 o 14 5 1 71.14 103.83 39.84 o -15 6 1 287.08 292.70 60.59 o -14 6 1 22.26 52.46 35.88 o -13 6 1 256.52 231.66 67.51 o -12 6 1 53.42 24.88 27.07 o -11 6 1 0.97 -2.00 16.86 o -10 6 1 19.74 10.83 16.65 o -9 6 1 250.38 280.92 61.25 o -8 6 1 569.14 564.60 38.75 o -7 6 1 2634.14 2583.60 69.33 o -6 6 1 385.89 363.56 23.51 o -5 6 1 834.84 787.88 28.30 o -4 6 1 3692.45 3840.76 74.16 o -3 6 1 1042.92 1099.82 23.24 o -2 6 1 13.63 34.81 5.41 o -1 6 1 474.53 485.05 14.21 o 0 6 1 560.10 727.63 20.63 o 1 6 1 109.35 133.55 13.21 o 2 6 1 1634.55 1726.22 39.29 o 3 6 1 1514.88 1536.21 36.48 o 4 6 1 3619.67 3697.01 92.35 o 5 6 1 980.96 954.56 41.16 o 6 6 1 735.00 673.79 40.14 o 7 6 1 222.11 200.75 15.94 o 8 6 1 588.04 647.67 35.55 o 9 6 1 23.71 23.67 15.81 o 10 6 1 389.71 412.30 49.81 o 11 6 1 262.52 327.44 47.24 o 12 6 1 208.35 155.38 39.72 o 13 6 1 48.35 53.43 34.24 o 14 6 1 98.19 112.99 41.78 o -15 7 1 82.10 151.43 48.63 o -14 7 1 900.34 923.46 85.54 o -13 7 1 458.28 552.52 64.77 o -12 7 1 2003.60 1915.85 197.68 o -11 7 1 798.51 716.35 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