# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' CUBBN in Pca2(1) DARK BROWN NEEDLE' _shelx_refln_list_code 4 _shelx_F_calc_maximum 530.66 _exptl_crystal_F_000 2564.00 _reflns_d_resolution_high 0.7788 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -y, z' _cell_length_a 27.4100 _cell_length_b 7.9055 _cell_length_c 18.8291 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 0 -24 2210.22 1260.87 825.30 o 2 0 -24 529.27 1486.11 944.22 o 0 1 -24 2326.95 1355.63 567.77 o 1 1 -24 124.03 303.90 367.62 o 2 0 -23 295.86 894.07 508.60 o 4 0 -23 702.67 803.05 504.83 o 8 0 -23 498.94 809.57 511.68 o 10 0 -23 1451.79 1436.25 529.52 o 1 1 -23 543.24 224.29 330.07 o 2 1 -23 331.58 243.77 348.59 o 3 1 -23 274.88 218.94 604.29 o 4 1 -23 108.08 304.62 353.06 o 5 1 -23 979.23 1190.63 350.53 o 6 1 -23 570.29 742.76 383.42 o 7 1 -23 1272.75 2233.59 404.47 o 8 1 -23 246.49 307.47 362.90 o 9 1 -23 1129.34 1035.51 344.87 o 10 1 -23 263.55 624.70 369.95 o 1 2 -23 83.76 21.68 349.34 o 2 2 -23 151.45 149.72 353.83 o 3 2 -23 394.97 618.00 384.53 o 4 2 -23 219.12 307.59 359.62 o 5 2 -23 22.84 198.29 364.30 o 6 2 -23 1574.22 1116.20 370.60 o 7 2 -23 161.07 -85.11 378.46 o 8 2 -23 491.79 126.14 367.05 o 1 3 -23 90.33 297.21 334.02 o 2 3 -23 201.63 583.21 363.49 o 0 0 -22 1478.30 2077.57 759.39 o 2 0 -22 570.94 1158.43 472.59 o 4 0 -22 92.92 -200.04 432.58 o 6 0 -22 1920.34 1110.83 527.27 o 8 0 -22 2295.21 2059.38 485.72 o 10 0 -22 2776.53 1905.53 560.23 o 12 0 -22 1879.44 1990.78 519.60 o 14 0 -22 281.36 -483.27 483.27 o 0 1 -22 644.44 1102.82 492.71 o 1 1 -22 2396.71 1571.27 321.43 o 2 1 -22 1029.85 867.59 339.27 o 3 1 -22 802.97 765.07 335.39 o 4 1 -22 1448.02 1712.51 363.17 o 5 1 -22 771.56 621.36 389.20 o 6 1 -22 1648.44 1696.12 371.84 o 7 1 -22 140.35 -56.93 331.85 o 8 1 -22 111.97 315.76 330.45 o 9 1 -22 1264.03 1005.94 328.00 o 10 1 -22 99.84 506.69 349.23 o 11 1 -22 733.12 655.80 346.61 o 12 1 -22 1401.86 995.64 329.69 o 13 1 -22 404.76 702.57 337.14 o 14 1 -22 1362.54 1235.24 387.94 o 0 2 -22 1861.87 2245.16 636.17 o 1 2 -22 2293.99 3145.39 917.40 o 2 2 -22 837.75 448.83 326.50 o 3 2 -22 2618.65 2482.84 787.46 o 4 2 -22 349.81 -202.22 320.13 o 5 2 -22 194.20 186.56 324.12 o 6 2 -22 1961.40 2030.05 381.58 o 7 2 -22 2399.92 3153.13 536.05 o 8 2 -22 303.13 273.06 335.77 o 9 2 -22 176.24 420.25 343.65 o 10 2 -22 572.70 416.35 357.04 o 11 2 -22 766.45 739.74 356.89 o 12 2 -22 424.72 23.26 358.30 o 0 3 -22 1321.36 2277.53 493.71 o 1 3 -22 252.10 429.07 346.64 o 2 3 -22 142.20 -291.36 344.60 o 3 3 -22 191.61 -169.75 429.14 o 4 3 -22 1323.28 1475.61 505.39 o 5 3 -22 456.27 71.38 337.96 o 6 3 -22 162.40 -271.74 345.54 o 7 3 -22 376.51 405.48 351.00 o 8 3 -22 334.25 -32.55 407.53 o 9 3 -22 405.80 312.31 368.16 o 10 3 -22 1338.57 943.52 396.24 o 0 4 -22 352.50 335.28 682.02 o 1 4 -22 500.43 262.93 484.23 o 2 4 -22 600.67 1203.93 482.05 o 3 4 -22 716.70 -168.97 482.21 o 4 4 -22 119.55 -475.08 475.08 o 4 0 -21 3022.67 2141.84 457.00 o 6 0 -21 510.00 354.78 440.63 o 8 0 -21 903.66 888.93 498.62 o 10 0 -21 2162.89 563.34 431.33 o 12 0 -21 1532.32 1245.53 460.42 o 16 0 -21 255.71 652.27 498.72 o 1 1 -21 3463.98 3554.28 754.24 o 2 1 -21 1336.85 1628.08 368.53 o 3 1 -21 1377.21 1932.85 899.33 o 4 1 -21 363.70 389.81 353.87 o 5 1 -21 1905.03 1527.52 317.72 o 6 1 -21 25.32 -200.46 304.76 o 7 1 -21 356.13 108.31 313.26 o 8 1 -21 1125.27 1021.87 322.94 o 9 1 -21 362.42 -313.31 366.19 o 10 1 -21 555.64 952.04 350.33 o 11 1 -21 898.19 634.42 304.45 o 12 1 -21 497.90 484.23 359.45 o 13 1 -21 1395.67 1612.35 382.31 o 14 1 -21 88.56 474.33 346.57 o 15 1 -21 1596.55 931.95 340.27 o 16 1 -21 598.60 749.33 358.33 o 17 1 -21 282.22 -193.65 404.84 o 1 2 -21 524.42 988.03 409.72 o 2 2 -21 2474.33 2973.33 629.11 o 3 2 -21 379.00 189.88 298.98 o 4 2 -21 1254.41 1132.90 332.70 o 5 2 -21 786.12 818.85 311.42 o 6 2 -21 352.48 336.78 314.71 o 7 2 -21 951.43 1053.76 328.85 o 8 2 -21 381.64 210.70 411.11 o 9 2 -21 78.48 -307.09 307.09 o 10 2 -21 4.41 317.93 330.61 o 11 2 -21 1110.01 1046.88 353.42 o 12 2 -21 1112.17 1991.42 527.36 o 13 2 -21 1241.22 1039.41 323.93 o 14 2 -21 807.82 835.44 360.60 o 15 2 -21 110.03 348.80 357.98 o 1 3 -21 620.14 1031.13 487.24 o 2 3 -21 693.68 1139.52 341.37 o 3 3 -21 716.38 1541.28 340.83 o 4 3 -21 1185.60 1275.42 385.08 o 5 3 -21 337.95 297.49 322.19 o 6 3 -21 591.43 1286.49 329.20 o 7 3 -21 30.00 -105.28 312.34 o 8 3 -21 82.60 237.37 331.68 o 9 3 -21 934.91 1047.89 353.70 o 10 3 -21 359.65 125.39 333.95 o 11 3 -21 3.10 -334.91 334.91 o 12 3 -21 480.67 375.46 410.48 o 13 3 -21 449.64 558.56 352.30 o 1 4 -21 1101.01 1197.04 375.13 o 2 4 -21 42.94 263.80 365.04 o 3 4 -21 31.98 528.05 365.58 o 4 4 -21 318.79 221.11 367.04 o 5 4 -21 246.38 721.38 379.27 o 6 4 -21 454.84 536.04 389.81 o 7 4 -21 48.34 -80.18 373.78 o 8 4 -21 270.21 471.40 491.38 o 9 4 -21 1499.43 2023.20 632.19 o 10 4 -21 180.07 313.75 407.94 o 1 5 -21 317.98 752.73 484.58 o 0 0 -20 1519.68 1269.47 535.87 o 4 0 -20 7846.68 8118.28 874.01 o 6 0 -20 3392.13 3817.00 713.54 o 8 0 -20 3419.85 2339.07 466.72 o 10 0 -20 23.33 168.12 407.60 o 12 0 -20 822.45 548.06 442.08 o 14 0 -20 2374.46 2432.90 710.67 o 16 0 -20 180.14 813.42 476.65 o 18 0 -20 3343.32 3000.30 756.52 o 0 1 -20 2768.92 2085.92 934.19 o 1 1 -20 65.83 -152.19 273.02 o 2 1 -20 698.04 505.47 286.66 o 3 1 -20 690.20 198.42 285.94 o 4 1 -20 920.61 690.52 296.03 o 5 1 -20 206.49 112.91 291.02 o 6 1 -20 306.21 -162.48 280.96 o 7 1 -20 1224.03 985.10 299.13 o 9 1 -20 2998.11 2988.81 622.48 o 10 1 -20 1516.10 1045.77 309.00 o 11 1 -20 2364.95 2378.96 331.74 o 12 1 -20 442.33 295.81 307.87 o 13 1 -20 367.97 711.21 330.85 o 14 1 -20 971.93 1058.39 318.09 o 15 1 -20 195.34 372.19 321.08 o 16 1 -20 366.28 427.43 336.24 o 17 1 -20 1415.68 1120.61 335.31 o 18 1 -20 206.12 -128.18 338.16 o 19 1 -20 416.65 893.03 370.99 o 0 2 -20 276.20 807.78 570.26 o 1 2 -20 1358.76 1695.98 317.06 o 2 2 -20 1828.45 1902.31 324.51 o 3 2 -20 48.94 -274.40 274.40 o 4 2 -20 2618.08 3488.98 630.76 o 5 2 -20 8461.19 11884.91 898.37 o 6 2 -20 1619.98 1394.56 325.10 o 7 2 -20 578.03 590.06 313.89 o 8 2 -20 3240.93 3658.67 541.01 o 9 2 -20 423.39 523.47 328.86 o 10 2 -20 1756.35 1673.97 335.43 o 11 2 -20 525.48 537.96 325.99 o 12 2 -20 98.63 -104.17 311.49 o 13 2 -20 2385.72 2258.37 480.21 o 14 2 -20 623.74 440.86 326.81 o 15 2 -20 377.10 594.32 332.08 o 16 2 -20 429.51 6.57 339.10 o 17 2 -20 985.82 959.91 384.25 o 18 2 -20 1124.94 1444.94 504.42 o 0 3 -20 6994.80 10075.37 3232.41 o 1 3 -20 1570.88 1637.11 368.43 o 2 3 -20 1555.04 1452.04 324.15 o 3 3 -20 683.50 887.63 321.96 o 4 3 -20 2629.03 2767.80 542.66 o 5 3 -20 1243.95 1292.89 400.79 o 6 3 -20 355.23 946.48 312.16 o 7 3 -20 3303.40 4499.25 958.76 o 8 3 -20 475.05 854.54 451.01 o 9 3 -20 254.03 130.33 310.19 o 10 3 -20 73.10 526.41 323.66 o 11 3 -20 34.69 -261.92 321.39 o 12 3 -20 752.66 813.09 360.26 o 13 3 -20 655.88 654.95 494.11 o 14 3 -20 449.68 299.02 393.88 o 15 3 -20 567.99 903.90 356.03 o 16 3 -20 258.33 333.56 348.92 o 0 4 -20 725.45 787.86 414.78 o 1 4 -20 90.93 -19.86 277.37 o 2 4 -20 114.16 -128.09 347.72 o 3 4 -20 31.34 445.69 361.04 o 4 4 -20 11.70 -95.55 341.85 o 5 4 -20 90.05 -223.53 396.47 o 6 4 -20 1474.42 1693.61 456.60 o 7 4 -20 1733.83 2549.90 491.60 o 8 4 -20 704.38 303.50 354.48 o 9 4 -20 474.52 374.84 380.32 o 10 4 -20 1194.32 1112.09 393.07 o 11 4 -20 753.28 573.68 392.14 o 12 4 -20 1754.03 1746.53 393.31 o 13 4 -20 863.63 684.71 418.53 o 14 4 -20 59.97 306.20 392.20 o 0 5 -20 1591.84 8.60 661.96 o 1 5 -20 522.92 861.12 472.13 o 2 5 -20 52.98 -448.41 448.41 o 3 5 -20 168.76 573.14 463.17 o 4 5 -20 338.83 1493.89 480.99 o 5 5 -20 732.52 198.62 472.20 o 6 5 -20 1433.44 1028.89 475.08 o 7 5 -20 679.03 627.40 489.11 o 8 5 -20 157.31 -139.01 456.90 o 9 5 -20 176.94 287.53 990.07 o 2 0 -19 13230.59 13313.63 1114.72 o 4 0 -19 571.78 845.24 755.09 o 6 0 -19 5634.49 6467.69 802.37 o 8 0 -19 2833.92 2672.53 1070.31 o 10 0 -19 5878.04 6490.61 816.70 o 12 0 -19 712.88 262.60 402.23 o 14 0 -19 2896.31 2332.18 475.69 o 16 0 -19 2816.40 2770.82 456.69 o 18 0 -19 35.89 81.37 466.50 o 20 0 -19 1543.87 1973.88 517.24 o 1 1 -19 473.96 170.14 314.76 o 2 1 -19 2513.85 2999.30 311.50 o 3 1 -19 513.96 688.63 276.51 o 4 1 -19 3947.87 3843.22 498.12 o 5 1 -19 3695.20 4318.89 564.17 o 6 1 -19 795.12 452.06 275.74 o 7 1 -19 5346.28 6008.33 457.44 o 8 1 -19 1174.25 1310.80 297.13 o 9 1 -19 2753.90 2279.22 315.39 o 10 1 -19 772.32 950.11 296.14 o 11 1 -19 264.24 298.09 285.36 o 12 1 -19 67.36 -272.68 272.68 o 13 1 -19 524.90 702.14 301.54 o 14 1 -19 2011.43 2060.98 344.07 o 15 1 -19 2197.22 1428.02 337.30 o 16 1 -19 191.73 370.72 331.61 o 17 1 -19 75.01 -47.12 308.70 o 18 1 -19 2106.72 1517.58 331.98 o 19 1 -19 324.87 597.59 335.44 o 20 1 -19 558.50 628.26 343.48 o 21 1 -19 445.02 288.45 357.92 o 1 2 -19 694.58 189.80 278.09 o 2 2 -19 475.56 817.69 288.27 o 3 2 -19 849.65 835.46 286.40 o 4 2 -19 1124.60 1160.61 293.77 o 5 2 -19 2761.52 3100.60 321.71 o 6 2 -19 1532.58 2012.49 307.14 o 7 2 -19 126.33 689.94 309.38 o 8 2 -19 1213.24 1385.90 301.91 o 9 2 -19 6655.59 9023.92 884.04 o 10 2 -19 1139.77 1354.98 318.63 o 11 2 -19 173.98 194.24 287.72 o 12 2 -19 1926.92 1743.17 399.97 o 13 2 -19 1271.07 1337.91 458.19 o 14 2 -19 2102.81 2073.09 419.45 o 15 2 -19 982.24 851.61 305.13 o 16 2 -19 270.94 437.92 342.62 o 17 2 -19 234.22 115.96 327.94 o 18 2 -19 2666.17 2483.88 706.04 o 19 2 -19 800.04 349.86 349.82 o 20 2 -19 6.33 -26.25 334.90 o 1 3 -19 1236.64 1273.83 305.01 o 2 3 -19 45.06 -281.68 281.68 o 3 3 -19 3025.54 3470.15 347.85 o 4 3 -19 1985.82 2287.32 455.97 o 5 3 -19 4443.85 5006.52 374.39 o 6 3 -19 1258.86 698.59 305.21 o 7 3 -19 1107.04 1660.56 311.49 o 8 3 -19 22.12 262.77 303.11 o 9 3 -19 1185.10 1884.79 325.18 o 10 3 -19 1034.24 1154.64 306.43 o 11 3 -19 581.91 456.74 304.56 o 12 3 -19 78.15 399.31 305.55 o 13 3 -19 2023.28 2531.36 468.63 o 14 3 -19 734.16 717.80 314.90 o 15 3 -19 508.55 571.63 324.19 o 16 3 -19 1443.06 1374.68 422.89 o 17 3 -19 664.09 708.53 329.96 o 18 3 -19 1009.98 1073.77 390.10 o 19 3 -19 235.00 284.20 404.39 o 1 4 -19 1177.72 1356.94 278.71 o 2 4 -19 194.70 187.97 257.51 o 3 4 -19 5782.22 5647.28 376.80 o 4 4 -19 1391.27 1193.62 342.82 o 5 4 -19 148.11 258.97 393.64 o 6 4 -19 157.68 209.44 412.83 o 7 4 -19 1805.37 1059.35 363.28 o 8 4 -19 289.16 164.09 411.68 o 9 4 -19 2698.55 2480.82 394.86 o 10 4 -19 154.95 -76.41 341.30 o 11 4 -19 419.25 853.41 375.37 o 12 4 -19 631.89 1472.52 374.58 o 13 4 -19 1634.10 1610.57 399.86 o 14 4 -19 161.24 -2.41 550.58 o 15 4 -19 588.23 325.76 404.57 o 16 4 -19 719.70 1192.58 483.49 o 1 5 -19 804.75 583.45 436.63 o 2 5 -19 386.71 608.76 620.41 o 3 5 -19 1215.90 674.85 436.07 o 4 5 -19 380.65 142.34 428.13 o 5 5 -19 422.13 -208.82 610.38 o 6 5 -19 234.93 -297.48 435.43 o 7 5 -19 148.23 -171.34 436.54 o 8 5 -19 359.36 433.80 452.25 o 9 5 -19 1838.19 1998.40 474.90 o 10 5 -19 1080.04 754.83 450.85 o 11 5 -19 142.98 344.43 422.48 o 12 5 -19 300.69 520.11 469.89 o 13 5 -19 527.05 780.69 486.79 o 1 6 -19 138.37 -58.43 431.54 o 2 6 -19 494.67 -62.51 444.77 o 3 6 -19 173.66 -332.41 630.43 o 4 6 -19 1304.33 1467.19 682.02 o 5 6 -19 262.11 8.60 653.36 o 6 6 -19 13.36 527.27 673.42 o 0 0 -18 13379.50 12720.45 1043.08 o 2 0 -18 477.44 222.46 351.35 o 4 0 -18 14932.68 15757.04 843.73 o 6 0 -18 2776.06 2853.53 462.80 o 8 0 -18 561.08 139.08 357.00 o 10 0 -18 6988.20 6133.46 536.19 o 12 0 -18 5697.46 5611.23 529.22 o 14 0 -18 4486.69 4111.09 495.20 o 18 0 -18 2331.97 2329.74 707.81 o 20 0 -18 1819.14 1292.95 470.26 o 22 0 -18 550.28 110.17 478.95 o 0 1 -18 7428.96 8755.25 959.98 o 1 1 -18 2089.12 1902.85 284.05 o 2 1 -18 2581.63 2667.21 294.65 o 3 1 -18 415.01 381.17 250.82 o 4 1 -18 1005.29 634.38 244.66 o 5 1 -18 3600.79 3371.47 344.54 o 6 1 -18 27.51 -250.84 250.84 o 7 1 -18 1390.43 1308.03 276.71 o 8 1 -18 4456.43 4253.40 332.03 o 9 1 -18 1871.35 2129.50 449.60 o 10 1 -18 2161.23 2051.72 315.59 o 11 1 -18 832.52 899.83 281.99 o 12 1 -18 1574.05 1118.83 296.12 o 13 1 -18 4786.08 4228.00 474.44 o 14 1 -18 96.34 70.25 278.09 o 15 1 -18 1106.78 1382.48 361.91 o 16 1 -18 3909.44 3785.37 660.60 o 17 1 -18 1516.18 1297.60 317.34 o 18 1 -18 1062.25 941.80 305.25 o 19 1 -18 422.25 449.81 321.02 o 20 1 -18 390.30 420.19 329.84 o 21 1 -18 361.44 84.54 333.20 o 22 1 -18 386.69 135.20 346.25 o 23 1 -18 230.91 176.76 386.32 o 0 2 -18 2013.22 1916.44 401.85 o 1 2 -18 723.40 449.76 270.03 o 2 2 -18 4786.57 5340.94 468.21 o 3 2 -18 555.65 512.63 270.44 o 4 2 -18 383.10 283.07 267.46 o 5 2 -18 1703.59 1732.12 398.73 o 6 2 -18 18.29 -261.58 261.58 o 7 2 -18 5088.27 5227.49 414.86 o 8 2 -18 1017.67 918.42 311.04 o 9 2 -18 172.56 -84.51 271.78 o 10 2 -18 1423.04 1341.34 295.86 o 11 2 -18 2568.88 2942.73 502.06 o 12 2 -18 3721.34 3331.03 342.73 o 13 2 -18 1771.97 2132.86 525.71 o 14 2 -18 147.91 -48.16 288.08 o 15 2 -18 27.96 13.59 294.51 o 16 2 -18 364.77 84.80 322.55 o 17 2 -18 409.36 712.93 391.10 o 18 2 -18 2977.52 3760.59 853.53 o 19 2 -18 28.75 -283.60 314.00 o 20 2 -18 118.47 438.50 326.36 o 21 2 -18 653.76 311.64 331.79 o 22 2 -18 631.74 444.90 345.06 o 0 3 -18 720.65 155.85 379.83 o 1 3 -18 176.81 265.03 420.22 o 2 3 -18 347.80 843.42 268.75 o 3 3 -18 611.38 847.12 276.98 o 4 3 -18 997.72 1384.72 285.77 o 5 3 -18 197.68 38.69 266.26 o 6 3 -18 4430.90 5305.82 691.19 o 7 3 -18 973.64 1068.09 281.05 o 8 3 -18 2002.71 2435.91 306.92 o 9 3 -18 113.96 -269.28 273.08 o 10 3 -18 220.72 792.43 289.97 o 11 3 -18 1358.38 1359.96 308.44 o 12 3 -18 4419.78 4814.86 946.35 o 13 3 -18 728.60 351.67 300.28 o 14 3 -18 1043.23 963.37 298.81 o 15 3 -18 774.36 885.69 303.68 o 16 3 -18 297.52 123.62 304.77 o 17 3 -18 46.87 -300.14 300.14 o 18 3 -18 92.26 -88.94 311.07 o 19 3 -18 617.16 1100.00 409.89 o 20 3 -18 738.14 1461.03 480.80 o 21 3 -18 284.66 203.80 474.92 o 0 4 -18 4126.82 4120.65 640.46 o 1 4 -18 367.42 139.88 237.28 o 2 4 -18 107.04 438.35 229.66 o 3 4 -18 117.55 -7.85 224.35 o 4 4 -18 68.95 155.35 231.86 o 5 4 -18 69.45 -71.28 291.39 o 6 4 -18 2398.77 2390.85 347.06 o 7 4 -18 1121.08 947.67 329.74 o 8 4 -18 632.87 656.90 326.99 o 9 4 -18 63.29 154.85 333.95 o 10 4 -18 315.99 31.91 337.03 o 11 4 -18 100.57 237.65 422.69 o 12 4 -18 438.63 535.23 420.27 o 13 4 -18 1782.75 1201.50 379.78 o 14 4 -18 69.58 2.97 370.92 o 15 4 -18 1568.20 1159.91 373.94 o 16 4 -18 108.27 227.16 375.54 o 17 4 -18 808.25 682.73 381.64 o 18 4 -18 747.06 672.63 442.59 o 0 5 -18 3421.91 4051.98 687.75 o 1 5 -18 70.43 -8.82 376.48 o 2 5 -18 59.20 -210.35 502.91 o 3 5 -18 18.67 -275.89 374.72 o 4 5 -18 382.38 241.00 398.79 o 5 5 -18 584.30 51.98 394.36 o 6 5 -18 1860.97 2749.89 444.60 o 7 5 -18 203.31 102.04 447.04 o 8 5 -18 96.42 -2.64 416.49 o 9 5 -18 294.69 118.45 420.94 o 10 5 -18 335.82 264.39 431.59 o 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