data_2241515 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8841 _cell_length_b 12.2326 _cell_length_c 20.1911 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8229 _cod_data_source_file nk2234Isup2.hkl _cod_data_source_block I _shelx_title ' bcn389a in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 172.93 _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 17750.40 14726.67 485.24 o 4 0 0 883.16 1225.59 63.10 o 6 0 0 1593.54 1665.52 75.90 o 8 0 0 473.36 544.88 26.10 o 1 1 0 872.13 863.47 10.80 o 2 1 0 262.88 248.04 6.40 o 3 1 0 2479.25 2364.59 38.56 o 4 1 0 2188.57 2218.27 70.96 o 5 1 0 1771.27 1903.82 48.01 o 6 1 0 506.45 469.05 14.27 o 7 1 0 13.25 12.30 2.29 o 8 1 0 0.22 1.02 2.62 o 0 2 0 5036.09 5125.77 143.14 o 1 2 0 6331.16 6043.36 116.75 o 2 2 0 1997.49 2071.77 32.20 o 3 2 0 1038.71 1175.29 27.21 o 4 2 0 11307.54 10719.13 407.01 o 5 2 0 702.62 817.05 27.41 o 6 2 0 1404.76 1455.89 31.60 o 7 2 0 261.24 252.04 6.84 o 8 2 0 70.52 76.24 5.53 o 1 3 0 3712.04 3580.86 58.73 o 2 3 0 4156.99 4008.91 71.76 o 3 3 0 173.25 202.80 10.40 o 4 3 0 116.02 122.66 16.47 o 5 3 0 459.85 441.22 25.34 o 6 3 0 180.27 210.00 7.73 o 7 3 0 1276.67 1182.48 23.62 o 8 3 0 1173.07 1174.65 47.14 o 0 4 0 65.02 52.06 2.73 o 1 4 0 340.09 272.99 7.86 o 2 4 0 305.31 333.28 10.48 o 3 4 0 1280.80 1233.34 39.98 o 4 4 0 100.11 167.77 19.77 o 5 4 0 1862.70 1826.73 77.04 o 6 4 0 2385.19 2335.47 54.76 o 7 4 0 817.51 772.53 16.28 o 1 5 0 150.11 123.08 5.78 o 2 5 0 1527.16 1655.14 35.42 o 3 5 0 0.31 4.42 1.93 o 4 5 0 592.69 569.97 40.30 o 5 5 0 265.32 252.27 12.12 o 6 5 0 2224.83 2176.84 50.71 o 7 5 0 414.49 395.50 13.35 o 0 6 0 94.81 83.41 5.82 o 1 6 0 3121.39 3102.77 68.86 o 2 6 0 419.94 325.36 11.21 o 3 6 0 504.28 498.06 16.81 o 4 6 0 42.22 48.91 4.48 o 5 6 0 834.15 774.99 39.79 o 6 6 0 973.64 932.66 22.61 o 7 6 0 28.33 25.16 3.68 o 1 7 0 700.00 753.65 20.86 o 2 7 0 10.55 9.53 3.03 o 3 7 0 391.01 403.26 8.19 o 4 7 0 1780.09 1677.20 28.98 o 5 7 0 28.32 26.23 3.08 o 6 7 0 2.14 5.87 2.79 o 7 7 0 287.12 274.72 16.98 o 0 8 0 4258.45 4384.06 119.61 o 1 8 0 253.95 237.84 9.93 o 2 8 0 11.18 25.91 2.20 o 3 8 0 2743.36 2617.62 31.69 o 4 8 0 101.36 95.84 4.13 o 5 8 0 211.16 203.59 7.19 o 6 8 0 294.70 313.39 9.88 o 1 9 0 11.25 20.13 1.73 o 2 9 0 707.79 681.76 10.43 o 3 9 0 1849.61 1735.73 22.34 o 4 9 0 1112.25 1040.80 17.02 o 5 9 0 316.75 293.45 9.44 o 6 9 0 314.88 331.59 11.11 o 0 10 0 435.33 458.05 9.80 o 1 10 0 92.30 89.54 2.99 o 2 10 0 2878.29 2720.89 31.57 o 3 10 0 134.48 129.57 4.02 o 4 10 0 321.72 294.16 6.99 o 5 10 0 111.00 118.49 5.48 o 6 10 0 358.91 364.18 19.01 o 1 11 0 86.66 80.20 2.72 o 2 11 0 143.29 147.31 4.01 o 3 11 0 687.39 650.04 11.15 o 4 11 0 5.35 4.52 1.81 o 5 11 0 7.65 7.03 2.57 o 0 12 0 102.92 96.08 4.26 o 1 12 0 1.58 3.70 1.25 o 2 12 0 6.75 8.60 1.69 o 3 12 0 1520.88 1428.08 22.80 o 4 12 0 48.92 58.33 4.08 o 1 13 0 135.53 153.27 4.38 o 2 13 0 282.00 297.89 6.82 o 3 13 0 101.08 127.31 5.91 o 4 13 0 256.34 255.93 9.62 o 0 14 0 167.77 147.50 10.14 o 1 14 0 810.40 798.62 20.62 o 2 14 0 75.91 95.80 6.84 o 1 0 1 13122.77 10075.10 172.17 o 2 0 1 29904.71 22177.88 497.65 o 3 0 1 358.10 398.46 12.26 o 4 0 1 5417.73 5952.49 166.39 o 5 0 1 89.71 97.90 7.76 o 6 0 1 58.68 59.06 4.88 o 7 0 1 337.17 301.47 8.23 o 8 0 1 96.58 98.10 6.70 o -8 1 1 324.75 353.03 16.98 o -7 1 1 100.33 98.51 5.02 o -6 1 1 1033.95 1058.25 26.22 o -5 1 1 2545.58 2685.33 64.15 o -4 1 1 2120.52 2205.81 69.35 o -3 1 1 177.33 211.36 7.38 o -2 1 1 3165.46 3269.98 62.30 o -1 1 1 6772.16 6261.82 112.43 o 0 1 1 646.81 672.36 16.98 o 1 1 1 6847.65 6286.59 98.24 o 2 1 1 3181.52 3290.28 49.09 o 3 1 1 202.19 238.31 8.39 o 4 1 1 2024.76 2109.25 69.17 o 5 1 1 2516.54 2640.00 63.89 o 6 1 1 950.40 1009.82 23.96 o 7 1 1 99.42 99.51 4.56 o 8 1 1 320.70 358.38 10.34 o -8 2 1 243.33 249.63 17.23 o -7 2 1 141.91 146.01 5.25 o -6 2 1 581.28 619.60 17.07 o -5 2 1 1265.11 1375.50 48.79 o -4 2 1 598.40 672.10 41.82 o -3 2 1 4086.86 3816.82 64.81 o -2 2 1 7408.56 7131.72 103.09 o -1 2 1 20919.25 17349.77 339.50 o 0 2 1 109.15 115.71 3.20 o 1 2 1 20467.00 16265.07 208.53 o 2 2 1 7305.21 7172.49 92.18 o 3 2 1 4214.36 3921.88 82.87 o 4 2 1 530.27 623.69 40.80 o 5 2 1 1287.14 1346.37 41.30 o 6 2 1 645.31 689.22 15.40 o 7 2 1 140.94 152.21 7.29 o 8 2 1 277.35 288.91 8.62 o -8 3 1 150.15 163.21 10.39 o -7 3 1 558.92 573.28 13.63 o -6 3 1 489.29 465.93 13.45 o -5 3 1 992.21 932.12 43.59 o -4 3 1 630.15 629.06 25.32 o -3 3 1 568.69 580.41 18.49 o -2 3 1 930.62 874.26 19.93 o -1 3 1 5013.93 4817.10 102.85 o 0 3 1 49.69 65.80 3.35 o 1 3 1 5054.54 4875.76 75.04 o 2 3 1 895.97 881.61 19.53 o 3 3 1 503.92 510.14 14.11 o 4 3 1 638.85 628.51 41.06 o 5 3 1 957.31 929.33 44.10 o 6 3 1 560.17 550.17 13.77 o 7 3 1 579.44 597.48 13.94 o 8 3 1 180.26 195.76 9.02 o -7 4 1 57.52 70.16 5.10 o -6 4 1 177.77 178.93 8.35 o -5 4 1 942.84 917.42 43.59 o -4 4 1 1332.83 1297.84 45.23 o -3 4 1 3258.20 3356.99 95.65 o -2 4 1 1201.71 1109.43 24.80 o -1 4 1 360.93 423.64 11.05 o 0 4 1 380.30 353.34 8.56 o 1 4 1 336.93 404.29 8.32 o 2 4 1 1240.48 1155.95 25.07 o 3 4 1 3238.29 3442.18 71.31 o 4 4 1 1500.84 1452.41 71.97 o 5 4 1 920.40 915.65 43.84 o 6 4 1 179.22 185.38 7.66 o 7 4 1 65.26 79.50 4.83 o -7 5 1 824.68 806.87 22.52 o -6 5 1 57.67 60.97 6.98 o -5 5 1 718.98 738.61 24.63 o -4 5 1 524.97 519.92 23.26 o -3 5 1 471.46 495.20 15.26 o -2 5 1 1067.75 985.16 22.74 o -1 5 1 161.91 174.44 8.61 o 0 5 1 191.03 224.31 8.88 o 1 5 1 202.07 220.37 9.13 o 2 5 1 1031.56 967.22 23.00 o 3 5 1 340.33 373.68 14.13 o 4 5 1 516.01 484.56 36.75 o 5 5 1 706.66 695.52 25.15 o 6 5 1 44.90 42.69 4.02 o 7 5 1 889.51 847.61 22.80 o -7 6 1 479.46 453.51 14.18 o -6 6 1 247.31 226.84 10.04 o -5 6 1 1364.18 1286.42 56.01 o -4 6 1 784.50 775.89 16.86 o -3 6 1 1068.97 999.13 30.62 o -2 6 1 571.56 618.66 17.25 o -1 6 1 2208.44 2376.78 55.35 o 0 6 1 316.79 233.29 7.44 o 1 6 1 2392.43 2527.94 55.60 o 2 6 1 541.53 565.96 15.12 o 3 6 1 1084.33 1010.10 23.93 o 4 6 1 805.13 771.44 27.24 o 5 6 1 1225.79 1180.26 26.06 o 6 6 1 197.13 185.05 9.14 o 7 6 1 502.34 458.18 14.27 o -7 7 1 50.78 53.22 7.86 o -6 7 1 104.84 99.79 6.65 o -5 7 1 691.43 646.17 25.88 o -4 7 1 1516.20 1432.37 22.40 o -3 7 1 1003.44 1009.27 17.47 o -2 7 1 62.19 65.65 4.82 o -1 7 1 332.26 350.10 11.79 o 0 7 1 657.45 663.05 16.43 o 1 7 1 318.62 315.24 11.39 o 2 7 1 64.77 69.17 4.92 o 3 7 1 999.81 1004.53 16.17 o 4 7 1 1579.78 1488.43 24.04 o 5 7 1 757.34 695.07 15.68 o 6 7 1 141.04 134.16 7.38 o 7 7 1 51.11 49.93 7.86 o -6 8 1 26.96 24.08 3.83 o -5 8 1 849.19 819.40 24.51 o -4 8 1 750.32 693.99 12.17 o -3 8 1 648.65 650.95 10.68 o -2 8 1 409.26 401.83 7.91 o -1 8 1 2296.60 2319.35 53.98 o 0 8 1 299.34 353.72 12.71 o 1 8 1 2235.74 2242.76 53.79 o 2 8 1 356.74 353.04 8.13 o 3 8 1 657.02 651.65 10.10 o 4 8 1 823.49 757.35 13.05 o 5 8 1 924.79 883.89 17.03 o 6 8 1 34.96 37.55 3.84 o -6 9 1 672.44 652.84 31.68 o -5 9 1 537.04 508.73 13.63 o -4 9 1 569.42 510.48 9.92 o -3 9 1 46.03 45.48 2.58 o -2 9 1 372.73 350.84 6.61 o -1 9 1 656.33 635.86 9.73 o 0 9 1 328.68 342.83 6.48 o 1 9 1 638.43 629.03 10.17 o 2 9 1 375.09 357.36 6.92 o 3 9 1 41.41 37.23 2.21 o 4 9 1 532.87 482.39 10.41 o 5 9 1 572.42 523.70 13.64 o 6 9 1 683.97 655.27 22.18 o -6 10 1 99.14 102.89 9.12 o -5 10 1 10.06 15.98 2.55 o -4 10 1 344.21 330.31 7.43 o -3 10 1 347.32 335.74 7.28 o -2 10 1 1089.91 1030.67 13.92 o -1 10 1 2234.05 2088.38 25.27 o 0 10 1 2.59 9.34 1.30 o 1 10 1 2317.20 2162.64 27.60 o 2 10 1 1070.35 1038.14 13.93 o 3 10 1 372.80 359.19 7.10 o 4 10 1 323.78 312.58 7.76 o 5 10 1 6.87 10.48 2.47 o 6 10 1 84.11 93.26 8.62 o -5 11 1 74.89 79.18 4.99 o -4 11 1 121.26 126.41 4.51 o -3 11 1 18.24 24.43 2.33 o -2 11 1 1074.31 1025.60 14.61 o -1 11 1 531.71 468.91 7.51 o 0 11 1 0.80 3.10 1.01 o 1 11 1 587.40 520.87 7.70 o 2 11 1 1140.90 1083.58 14.74 o 3 11 1 22.71 24.04 2.20 o 4 11 1 116.66 122.60 4.71 o 5 11 1 76.66 80.49 5.82 o -4 12 1 216.87 218.47 7.19 o -3 12 1 41.94 49.30 3.09 o -2 12 1 369.08 367.42 7.74 o -1 12 1 109.58 113.21 3.55 o 0 12 1 220.40 192.70 4.26 o 1 12 1 145.87 137.47 3.60 o 2 12 1 402.76 385.70 7.43 o 3 12 1 46.58 51.37 3.09 o 4 12 1 255.87 249.71 8.58 o -4 13 1 180.38 193.25 7.90 o -3 13 1 334.69 361.46 13.52 o -2 13 1 235.36 225.49 6.04 o -1 13 1 119.44 116.17 3.68 o 0 13 1 51.87 55.63 2.87 o 1 13 1 125.92 117.99 3.79 o 2 13 1 206.26 192.86 5.33 o 3 13 1 363.96 372.23 11.14 o 4 13 1 133.47 160.68 12.16 o -2 14 1 7.95 6.84 3.04 o -1 14 1 37.31 33.31 2.99 o 0 14 1 1197.70 1212.41 34.31 o 1 14 1 28.13 25.90 3.37 o 0 0 2 607.54 644.85 10.29 o 1 0 2 88.13 97.22 2.49 o 2 0 2 5362.80 5280.19 75.26 o 3 0 2 3361.06 3683.22 65.15 o 4 0 2 95.90 95.33 6.91 o 5 0 2 2128.14 2175.47 70.60 o 6 0 2 1434.52 1422.86 31.13 o 7 0 2 409.25 430.57 11.05 o 8 0 2 731.85 733.62 23.07 o -7 1 2 173.75 172.04 6.65 o -6 1 2 580.53 560.28 13.75 o -5 1 2 2299.02 2419.88 60.66 o -4 1 2 66.22 95.91 6.95 o -3 1 2 1121.85 1081.76 23.18 o -2 1 2 289.63 307.94 6.23 o -1 1 2 2248.05 2173.32 27.51 o 0 1 2 8345.58 7060.39 208.81 o 1 1 2 2320.33 2270.69 33.58 o 2 1 2 275.49 295.43 7.71 o 3 1 2 1125.02 1107.78 24.41 o 4 1 2 52.98 88.39 6.70 o 5 1 2 2312.33 2376.60 58.28 o 6 1 2 575.33 569.46 15.24 o 7 1 2 236.12 231.43 6.12 o 8 1 2 298.34 317.52 9.65 o -8 2 2 27.65 29.14 7.10 o -7 2 2 1295.54 1351.08 23.45 o -6 2 2 757.50 778.43 17.15 o -5 2 2 427.36 453.79 18.19 o -4 2 2 1226.17 1413.39 47.97 o -3 2 2 7098.93 6883.79 171.13 o -2 2 2 10988.51 9993.22 154.58 o -1 2 2 4333.02 4349.58 56.93 o 0 2 2 7.23 7.92 1.39 o 1 2 2 3837.20 3853.16 51.63 o 2 2 2 11518.64 10464.42 128.42 o 3 2 2 7223.32 6996.81 133.02 o 4 2 2 1329.39 1544.73 38.33 o 5 2 2 480.51 502.64 18.61 o 6 2 2 726.12 751.45 16.90 o 7 2 2 1262.44 1308.44 26.31 o 8 2 2 22.05 24.24 2.76 o -7 3 2 68.22 76.46 4.42 o -6 3 2 2139.58 2207.57 57.85 o -5 3 2 126.58 123.17 11.66 o -4 3 2 534.90 517.12 21.80 o -3 3 2 2389.33 2439.73 59.70 o -2 3 2 546.23 529.59 13.97 o -1 3 2 1101.63 1112.09 19.39 o 0 3 2 4952.48 4696.11 102.32 o 1 3 2 1185.59 1195.07 17.36 o 2 3 2 544.89 564.93 11.98 o 3 3 2 2436.86 2486.59 55.10 o 4 3 2 485.07 461.49 20.55 o 6 3 2 2108.22 2135.21 44.88 o 7 3 2 77.17 89.47 5.43 o 8 3 2 476.56 528.66 24.84 o -7 4 2 320.72 333.69 10.32 o -6 4 2 879.90 897.46 19.62 o -5 4 2 178.23 197.17 15.21 o -4 4 2 918.00 915.74 33.79 o -3 4 2 974.84 1007.56 32.65 o -2 4 2 836.32 801.11 18.25 o -1 4 2 3906.59 3654.55 64.10 o 0 4 2 4818.90 4847.29 86.10 o 1 4 2 3691.58 3639.41 63.13 o 2 4 2 683.77 680.31 16.16 o 3 4 2 834.85 869.64 25.09 o 4 4 2 829.97 838.10 51.95 o 5 4 2 169.04 180.70 15.71 o 6 4 2 826.32 799.36 20.49 o 7 4 2 285.27 290.74 9.55 o -7 5 2 51.98 48.59 4.27 o -6 5 2 553.11 586.32 28.00 o -5 5 2 641.85 641.14 16.91 o -4 5 2 1272.52 1257.81 51.07 o -3 5 2 102.55 91.34 6.03 o -2 5 2 484.80 490.58 12.78 o -1 5 2 444.52 440.57 16.82 o 0 5 2 1170.33 1077.37 29.62 o 1 5 2 424.39 434.64 11.13 o 2 5 2 376.55 393.95 9.67 o 3 5 2 125.72 114.08 5.49 o 4 5 2 1306.67 1185.04 66.40 o 5 5 2 631.07 611.05 18.81 o 6 5 2 609.88 615.30 15.93 o 7 5 2 45.45 36.41 4.41 o -7 6 2 1074.54 1056.70 26.37 o -6 6 2 358.83 378.38 28.76 o -5 6 2 1954.33 1875.39 78.56 o -4 6 2 917.16 915.16 19.36 o -3 6 2 201.63 222.83 10.41 o -2 6 2 634.67 663.54 19.54 o -1 6 2 6748.66 7060.86 153.44 o 0 6 2 186.20 187.28 6.48 o 1 6 2 7234.69 7305.15 133.18 o 2 6 2 748.83 753.57 18.02 o 3 6 2 208.99 221.97 8.63 o 4 6 2 941.83 905.46 25.25 o 5 6 2 1894.38 1839.29 31.35 o 6 6 2 336.66 325.23 12.64 o 7 6 2 1017.05 995.08 26.37 o -7 7 2 62.84 68.68 8.87 o -6 7 2 365.48 394.03 16.60 o -5 7 2 316.17 296.66 15.66 o -4 7 2 621.82 593.19 11.37 o -3 7 2 1216.40 1190.00 17.25 o -2 7 2 201.05 190.22 8.55 o -1 7 2 3331.30 3399.54 74.76 o 0 7 2 418.15 412.71 13.35 o 1 7 2 3152.65 3256.17 74.47 o 2 7 2 212.84 207.26 8.82 o 3 7 2 1093.06 1083.12 23.25 o 4 7 2 687.53 652.31 13.31 o 5 7 2 357.04 341.70 8.80 o 6 7 2 394.52 400.69 11.89 o 7 7 2 88.41 92.50 9.38 o -6 8 2 45.89 57.35 5.17 o -5 8 2 847.71 811.31 39.54 o -4 8 2 422.54 409.27 8.05 o -3 8 2 805.36 731.37 11.54 o -2 8 2 238.48 229.68 5.48 o -1 8 2 644.64 658.52 19.64 o 0 8 2 1728.18 1614.90 39.83 o 1 8 2 644.22 660.73 16.83 o 2 8 2 278.27 275.87 6.54 o 3 8 2 791.28 711.70 10.87 o 4 8 2 359.52 349.53 8.05 o 5 8 2 1024.57 949.46 21.27 o 6 8 2 54.24 66.11 4.63 o -6 9 2 3.02 5.58 4.56 o -5 9 2 1967.83 1817.26 44.12 o -4 9 2 91.17 90.40 3.81 o -3 9 2 3359.95 3114.71 40.23 o -2 9 2 692.84 647.40 9.68 o -1 9 2 1108.24 1100.55 14.92 o 0 9 2 855.05 887.52 13.14 o 1 9 2 1094.58 1090.33 17.34 o 2 9 2 704.10 665.38 10.66 o 3 9 2 3528.14 3320.56 36.87 o 4 9 2 86.89 84.63 3.80 o 5 9 2 1947.85 1793.55 36.94 o 6 9 2 2.79 5.36 2.77 o -5 10 2 57.04 59.98 4.78 o -4 10 2 51.95 48.36 3.11 o -3 10 2 466.59 431.37 8.39 o -2 10 2 1790.07 1651.58 19.95 o -1 10 2 338.38 335.61 6.46 o 0 10 2 996.55 1001.84 14.63 o 1 10 2 458.77 447.57 7.56 o 2 10 2 1866.67 1734.25 21.66 o 3 10 2 436.06 409.51 7.83 o 4 10 2 76.15 73.96 5.05 o 5 10 2 55.51 50.67 3.88 o 6 10 2 19.96 25.34 5.07 o -5 11 2 235.37 221.82 10.35 o -4 11 2 71.50 75.10 3.67 o -3 11 2 1137.12 1077.05 17.43 o -2 11 2 508.02 492.08 8.57 o -1 11 2 113.82 107.51 3.09 o 0 11 2 1.03 5.96 1.16 o 1 11 2 119.20 116.28 3.16 o 2 11 2 486.50 476.86 8.16 o 3 11 2 1156.85 1087.91 16.44 o 4 11 2 73.06 77.96 3.88 o 5 11 2 218.19 206.29 9.31 o -4 12 2 9.06 10.08 2.34 o -3 12 2 528.02 516.75 10.29 o -2 12 2 160.72 129.17 7.41 o -1 12 2 289.07 274.78 5.77 o 0 12 2 74.81 81.32 3.75 o 1 12 2 346.71 326.51 5.56 o 2 12 2 104.75 93.42 3.50 o 3 12 2 527.84 526.10 10.17 o 4 12 2 4.22 4.54 1.89 o -4 13 2 191.95 216.82 8.68 o -3 13 2 113.01 124.76 5.22 o -2 13 2 22.77 25.69 2.28 o -1 13 2 36.02 40.95 2.51 o 0 13 2 11.75 19.87 2.03 o 1 13 2 20.64 24.70 2.00 o 2 13 2 34.45 37.33 2.42 o 3 13 2 112.77 117.21 6.21 o -2 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