# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' bt384 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 476.06 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.8400 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' _cell_length_a 6.0073 _cell_length_b 16.5286 _cell_length_c 8.3057 _cell_angle_alpha 90.000 _cell_angle_beta 100.567 _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 1 0 0 73464.38 72212.23 1953.80 o 2 0 0 113982.81 108738.70 2928.60 o 3 0 0 2824.05 2772.05 195.19 o 4 0 0 769.25 956.77 104.95 o 5 0 0 944.99 936.67 116.27 o 6 0 0 6677.71 6726.23 335.15 o 7 0 0 568.16 493.39 120.37 o 1 1 0 10716.66 11093.56 267.06 o 2 1 0 61595.34 59025.56 1256.92 o 3 1 0 25928.13 24667.54 549.74 o 4 1 0 47453.28 46500.37 1147.71 o 5 1 0 3325.95 3466.72 149.69 o 6 1 0 13312.80 13655.05 403.22 o 7 1 0 465.05 637.72 90.05 o 0 2 0 604.44 1017.77 62.78 o 1 2 0 4050.40 4334.62 82.48 o 2 2 0 372.43 468.29 28.47 o 3 2 0 739.03 770.70 58.05 o 4 2 0 6933.90 6765.10 268.01 o 5 2 0 5709.02 5559.42 200.93 o 6 2 0 1248.64 1309.91 155.80 o 1 3 0 2453.01 2792.99 67.89 o 2 3 0 2968.25 2991.39 97.99 o 3 3 0 173.00 298.34 26.54 o 4 3 0 36850.82 36061.34 1111.60 o 5 3 0 7519.93 7752.81 255.95 o 6 3 0 69029.30 69951.93 2190.57 o 0 4 0 75453.68 67209.11 2247.86 o 1 4 0 1380.31 1595.43 87.02 o 2 4 0 65850.66 67058.65 1270.59 o 3 4 0 31420.48 32371.57 899.51 o 4 4 0 34585.63 34781.14 881.36 o 5 4 0 9585.70 9992.74 432.69 o 6 4 0 260.38 357.13 70.08 o 1 5 0 1863.20 2061.57 81.20 o 2 5 0 272.63 313.49 23.02 o 3 5 0 250.26 323.31 28.18 o 4 5 0 7138.19 7010.48 223.53 o 5 5 0 14400.03 14212.49 413.47 o 6 5 0 18366.66 18599.26 821.62 o 0 6 0 85361.52 81557.13 2735.36 o 1 6 0 4903.06 4943.17 118.61 o 2 6 0 20323.52 20157.70 400.17 o 3 6 0 388.11 405.27 32.55 o 4 6 0 364.30 403.30 53.12 o 5 6 0 3673.80 3537.73 159.80 o 6 6 0 3419.80 3489.88 260.36 o 1 7 0 10782.56 10722.11 239.44 o 2 7 0 65926.45 67315.04 1283.15 o 3 7 0 38867.64 37337.38 891.67 o 4 7 0 78827.56 77196.69 1876.87 o 5 7 0 7774.29 7851.94 479.97 o 6 7 0 31152.24 31967.64 1680.77 o 0 8 0 122398.32 120210.69 4034.74 o 1 8 0 65209.57 64517.19 1335.97 o 2 8 0 44748.55 45806.70 1111.92 o 3 8 0 7646.66 7476.56 211.25 o 4 8 0 323.90 272.18 49.60 o 5 8 0 1252.42 1312.78 102.17 o 6 8 0 3758.31 4135.85 319.74 o 1 9 0 7894.45 7734.53 185.15 o 2 9 0 8187.10 8062.82 260.36 o 3 9 0 18469.56 18171.66 378.11 o 4 9 0 1278.62 1367.80 90.84 o 5 9 0 5962.25 5721.68 281.94 o 6 9 0 1251.43 1381.72 232.50 o 0 10 0 10056.88 10674.75 416.02 o 1 10 0 3342.99 3317.49 96.13 o 2 10 0 17132.87 17012.27 520.14 o 3 10 0 5775.39 5733.43 146.77 o 4 10 0 17279.55 17097.50 470.59 o 5 10 0 4407.18 4373.50 185.31 o 6 10 0 8.41 97.54 91.05 o 1 11 0 69.96 126.36 31.71 o 2 11 0 1838.42 1822.27 94.53 o 3 11 0 3585.23 3403.52 114.50 o 4 11 0 26324.39 26093.04 687.21 o 5 11 0 21366.93 21522.71 714.13 o 0 12 0 6921.56 7016.16 227.69 o 1 12 0 22939.08 22570.76 826.84 o 2 12 0 9538.75 9228.14 273.31 o 3 12 0 18295.85 17636.21 417.24 o 4 12 0 11098.73 11177.18 337.80 o 5 12 0 5559.97 5694.50 274.16 o 1 13 0 214.30 230.09 46.78 o 2 13 0 7982.44 8488.30 261.41 o 3 13 0 38.98 134.67 46.91 o 4 13 0 4373.58 4366.29 218.37 o 5 13 0 6995.86 7129.66 327.16 o 0 14 0 82208.70 85503.88 2271.50 o 1 14 0 22166.96 22163.28 583.12 o 2 14 0 23140.23 23247.06 615.16 o 3 14 0 513.14 548.92 57.46 o 4 14 0 49.18 140.60 74.12 o 1 15 0 10443.72 10806.98 319.22 o 2 15 0 23396.93 23501.32 626.27 o 3 15 0 37145.07 37976.44 775.99 o 4 15 0 22946.01 22844.95 627.59 o 0 16 0 9725.07 9914.72 425.72 o 1 16 0 42845.90 44909.88 1123.84 o 2 16 0 5012.33 5176.95 175.32 o 3 16 0 6326.47 6481.11 209.48 o 4 16 0 109.92 75.61 71.86 o 1 17 0 2216.01 2310.41 135.28 o 2 17 0 308.52 282.94 61.47 o 3 17 0 4793.71 5255.20 217.28 o 0 18 0 6983.44 7361.46 350.91 o 1 18 0 5023.71 5312.95 200.78 o 2 18 0 11320.43 11555.27 319.31 o 1 19 0 458.01 496.92 78.96 o -7 1 1 1284.82 1184.30 110.93 o -6 1 1 9598.67 9630.03 309.73 o -5 1 1 5400.71 5826.97 226.31 o -4 1 1 50212.51 48003.60 1408.40 o -3 1 1 16989.21 16885.57 451.08 o -1 1 1 22204.83 22090.29 390.15 o 0 1 1 33540.89 35888.70 569.95 o 1 1 1 926.01 888.93 24.68 o 2 1 1 1340.82 1430.90 40.31 o 3 1 1 31.94 99.91 24.23 o 4 1 1 5917.33 5660.39 145.97 o 5 1 1 2825.99 2768.54 133.26 o 6 1 1 24095.71 23926.90 645.42 o -7 2 1 9096.21 9161.11 312.84 o -6 2 1 35204.93 36628.39 951.96 o -5 2 1 6572.95 6560.76 299.54 o -4 2 1 11048.11 10190.62 542.20 o -3 2 1 85.31 136.66 33.10 o -2 2 1 7414.86 7343.87 203.74 o -1 2 1 12175.22 12099.60 219.51 o 0 2 1 53423.06 55979.75 806.75 o 1 2 1 33136.06 33326.79 539.56 o 2 2 1 116894.31 116097.20 1859.89 o 3 2 1 15438.08 15249.30 290.27 o 4 2 1 77855.80 77393.09 1662.21 o 5 2 1 11646.06 11450.42 342.55 o 6 2 1 19161.44 18898.41 695.34 o -7 3 1 541.01 669.58 93.74 o -6 3 1 6091.05 6228.89 230.03 o -5 3 1 8971.80 9005.16 286.94 o -4 3 1 20117.34 20275.79 767.55 o -3 3 1 10471.11 10153.69 320.89 o -2 3 1 19117.54 18642.27 466.67 o -1 3 1 11072.24 10923.87 214.59 o 0 3 1 18031.33 18098.39 297.19 o 1 3 1 7904.86 7991.56 139.07 o 2 3 1 2693.24 2803.09 75.00 o 3 3 1 292.58 393.41 28.24 o 4 3 1 2804.10 2868.25 102.78 o 5 3 1 2750.31 2785.07 137.37 o 6 3 1 5881.68 6273.52 230.73 o -6 4 1 2816.14 2942.89 156.89 o -5 4 1 301.10 450.70 66.75 o -4 4 1 1394.09 1410.57 91.48 o -3 4 1 6.57 121.87 30.12 o -2 4 1 427.96 560.64 30.50 o -1 4 1 368.09 433.92 19.89 o 0 4 1 4242.95 4419.54 83.10 o 1 4 1 1492.04 1682.73 40.06 o 2 4 1 10918.91 10986.39 192.61 o 3 4 1 540.71 712.72 40.97 o 4 4 1 10407.90 10320.24 260.47 o 5 4 1 117.97 221.38 55.18 o 6 4 1 1503.08 1640.43 119.10 o -6 5 1 15680.19 16321.34 918.43 o -5 5 1 8905.17 8802.99 460.26 o -4 5 1 58812.01 57482.26 1415.95 o -3 5 1 5066.97 4783.03 130.73 o -2 5 1 103660.75 104977.71 2166.91 o -1 5 1 8793.97 9156.43 247.63 o 0 5 1 59554.72 59472.13 1097.56 o 1 5 1 11007.09 11192.64 224.87 o 2 5 1 5892.59 6227.79 131.94 o 3 5 1 35.83 111.73 21.28 o 4 5 1 11988.53 12732.44 357.86 o 5 5 1 3496.56 3499.24 288.70 o 6 5 1 27725.90 28026.15 1538.03 o -6 6 1 24223.66 24079.39 1154.88 o -5 6 1 7251.15 7069.35 263.06 o -4 6 1 6692.12 6385.40 210.87 o -3 6 1 146.80 244.13 27.70 o -2 6 1 2606.95 2616.59 79.54 o -1 6 1 7077.79 7119.66 191.21 o 0 6 1 42389.21 41886.76 876.84 o 1 6 1 44995.62 45466.66 866.16 o 2 6 1 100269.63 102351.93 1665.49 o 3 6 1 31751.36 30995.93 555.60 o 4 6 1 55103.68 55627.84 1367.33 o 5 6 1 13451.17 13805.36 472.05 o 6 6 1 12450.92 12200.48 1292.27 o -6 7 1 1240.09 1310.62 116.78 o -5 7 1 5062.60 5204.33 295.16 o -4 7 1 1215.71 1382.93 190.72 o -3 7 1 14165.92 14333.95 335.00 o -2 7 1 1288.44 1328.39 55.60 o -1 7 1 16619.59 16838.71 424.31 o 0 7 1 3479.88 3478.12 155.47 o 1 7 1 5244.70 5268.80 130.67 o 2 7 1 1163.43 1302.90 64.59 o 3 7 1 173.15 228.03 26.60 o 4 7 1 128.76 158.63 39.83 o 5 7 1 5094.94 5245.73 196.37 o 6 7 1 1716.98 1883.30 167.98 o -6 8 1 15247.58 14728.83 754.40 o -5 8 1 281.31 377.04 68.57 o -4 8 1 5250.88 5270.19 187.11 o -3 8 1 152.20 153.12 41.45 o -2 8 1 2907.32 2855.54 130.67 o -1 8 1 695.79 700.63 47.63 o 0 8 1 25707.91 25379.15 547.35 o 1 8 1 1351.70 1494.14 51.99 o 2 8 1 39391.11 39557.88 760.61 o 3 8 1 251.16 424.80 31.29 o 4 8 1 17740.12 17148.06 465.29 o 5 8 1 139.53 255.02 124.65 o 6 8 1 4117.80 3949.07 268.78 o -6 9 1 13079.22 13128.58 494.33 o -5 9 1 14210.64 13864.30 639.92 o -4 9 1 57250.50 56604.85 1398.22 o -3 9 1 16843.13 16693.78 444.88 o -2 9 1 83437.71 84658.55 1769.78 o -1 9 1 14502.85 14077.50 368.84 o 0 9 1 36358.15 36419.63 775.30 o 1 9 1 5412.22 5647.98 133.93 o 2 9 1 1680.99 1711.05 58.14 o 3 9 1 7.94 46.35 25.79 o 4 9 1 8078.33 7822.87 263.58 o 5 9 1 2638.66 2529.24 178.39 o 6 9 1 18985.31 19467.24 1475.30 o -6 10 1 13628.05 13809.88 490.49 o -5 10 1 10621.48 9974.80 320.24 o -4 10 1 3434.17 3455.85 149.47 o -3 10 1 11.99 68.39 32.01 o -2 10 1 3172.02 3178.89 118.64 o -1 10 1 12144.60 11990.46 246.83 o 0 10 1 19313.40 19903.59 441.29 o 1 10 1 27240.61 26562.02 567.55 o 2 10 1 24890.48 24172.78 527.04 o 3 10 1 25052.41 25114.82 511.42 o 4 10 1 18008.49 17665.67 579.36 o 5 10 1 13757.31 13174.84 508.16 o -5 11 1 3680.23 3737.48 207.47 o -4 11 1 6.72 79.80 49.20 o -3 11 1 22443.17 21913.96 502.95 o -2 11 1 10.15 245.86 158.25 o -1 11 1 12375.55 12104.58 251.44 o 0 11 1 1105.13 1217.65 58.41 o 1 11 1 127.87 163.52 25.93 o 2 11 1 554.17 688.58 54.38 o 3 11 1 452.47 478.19 44.85 o 4 11 1 731.08 819.43 101.25 o 5 11 1 2096.73 1954.23 165.49 o -5 12 1 84.74 149.91 64.80 o -4 12 1 3082.10 2886.45 141.69 o -3 12 1 9.93 44.67 36.61 o -2 12 1 544.16 568.84 64.79 o -1 12 1 30.04 26.64 26.81 o 0 12 1 12478.18 12621.37 298.08 o 1 12 1 1978.79 2030.94 73.16 o 2 12 1 41461.15 40875.84 904.89 o 3 12 1 3381.98 3391.16 111.75 o 4 12 1 30614.78 29840.61 778.11 o 5 12 1 2852.32 2599.61 192.87 o -5 13 1 12246.80 12041.31 537.73 o -4 13 1 26732.71 26640.34 708.09 o -3 13 1 24927.63 25081.39 575.47 o -2 13 1 51421.85 51359.38 1269.47 o -1 13 1 29677.52 28769.00 577.93 o 0 13 1 26990.06 28104.63 615.07 o 1 13 1 9857.18 10268.47 297.31 o 2 13 1 2617.88 2922.51 116.81 o 3 13 1 51.32 151.36 46.92 o 4 13 1 5704.60 5499.83 210.35 o 5 13 1 10071.48 10244.69 779.84 o -5 14 1 5211.66 5114.46 293.36 o -4 14 1 676.19 809.92 89.99 o -3 14 1 517.32 539.82 60.98 o -2 14 1 15.61 72.83 48.49 o -1 14 1 4315.80 4049.61 140.17 o 0 14 1 3897.93 3865.84 121.34 o 1 14 1 22258.21 22824.52 534.48 o 2 14 1 9352.26 9813.22 304.11 o 3 14 1 34565.84 35789.84 808.16 o 4 14 1 9160.67 8780.62 327.15 o -4 15 1 4865.07 4884.65 327.95 o -3 15 1 876.76 948.77 79.26 o -2 15 1 11077.08 11330.96 293.54 o -1 15 1 1803.36 1925.67 90.98 o 0 15 1 341.56 423.29 59.86 o 1 15 1 3592.61 3703.88 137.16 o 2 15 1 226.89 288.51 54.25 o 3 15 1 68.26 182.84 57.43 o 4 15 1 243.05 296.72 77.23 o -4 16 1 4267.39 4171.67 241.71 o -3 16 1 1.12 -49.44 49.44 o -2 16 1 3096.35 3050.52 128.80 o -1 16 1 6015.26 6060.82 179.00 o 0 16 1 17036.50 17168.12 471.19 o 1 16 1 7973.49 8092.90 232.27 o 2 16 1 18370.22 19477.86 545.29 o 3 16 1 3740.09 4129.30 237.78 o -3 17 1 36205.14 38285.96 781.18 o -2 17 1 20814.23 21446.32 510.06 o -1 17 1 24281.43 25690.38 680.63 o 0 17 1 8756.40 9130.39 285.63 o 1 17 1 5639.00 5938.00 192.03 o 2 17 1 230.19 191.68 81.54 o 3 17 1 340.57 385.71 97.38 o -2 18 1 905.78 1101.03 120.92 o -1 18 1 7733.61 7920.41 304.66 o 0 18 1 3939.72 3925.38 192.14 o 1 18 1 16143.40 16224.27 539.36 o 2 18 1 1730.29 1665.81 148.47 o -1 19 1 20.25 95.43 73.24 o 0 19 1 3995.45 4057.20 178.84 o 1 19 1 1129.55 1367.51 136.45 o -7 0 2 22553.82 23204.84 918.28 o -6 0 2 99976.80 106174.44 3661.12 o -5 0 2 20903.75 21432.21 821.79 o -4 0 2 93215.42 85246.27 3911.35 o -3 0 2 1308.24 2294.84 404.74 o -2 0 2 4527.29 4484.70 125.82 o -1 0 2 4678.70 5439.95 138.31 o 0 0 2 3085.09 3612.82 94.72 o 1 0 2 4396.98 4777.78 110.44 o 2 0 2 10490.35 10511.15 265.11 o 3 0 2 1667.31 1806.78 79.73 o 4 0 2 61533.38 61331.61 1697.48 o 5 0 2 20403.30 20070.32 799.23 o 6 0 2 81417.64 83152.73 4818.04 o -7 1 2 782.92 901.68 100.56 o -6 1 2 9.06 31.11 72.67 o -5 1 2 7719.94 7896.46 258.98 o -4 1 2 26246.48 25651.33 1075.42 o -3 1 2 14797.53 13879.43 326.75 o -2 1 2 31478.43 31401.89 518.13 o -1 1 2 253.97 305.46 24.78 o 0 1 2 27975.24 28578.95 464.84 o 1 1 2 256.21 409.26 17.94 o 2 1 2 29092.46 29338.17 486.23 o 3 1 2 13259.14 13125.56 237.30 o 4 1 2 19391.90 18577.79 360.68 o 5 1 2 8138.09 8154.51 271.53 o 6 1 2 11.10 92.28 57.03 o -7 2 2 3274.45 3113.11 172.08 o -6 2 2 64.77 270.41 65.95 o -5 2 2 86.57 264.05 56.61 o -4 2 2 10976.50 11479.87 285.66 o -3 2 2 9287.77 8987.32 199.56 o -2 2 2 13408.06 12933.83 225.62 o -1 2 2 1755.05 1882.42 43.12 o 0 2 2 124.04 255.93 14.48 o 1 2 2 3235.73 3260.10 66.08 o 2 2 2 14854.34 15098.82 244.04 o 3 2 2 8555.61 8525.57 164.00 o 4 2 2 9184.84 9160.91 212.12 o 5 2 2 1.58 61.45 47.84 o 6 2 2 1.14 23.20 69.73 o -7 3 2 271.28 301.52 76.97 o -6 3 2 5364.20 5591.47 229.56 o -5 3 2 2290.55 2291.33 129.20 o -4 3 2 834.48 897.00 57.38 o -3 3 2 1388.38 1385.31 57.16 o -2 3 2 55878.38 55472.46 901.23 o -1 3 2 32095.39 32112.98 525.44 o 1 3 2 27295.13 27354.05 483.61 o 2 3 2 82758.38 84159.91 1272.13 o 3 3 2 2767.28 2850.65 72.75 o 4 3 2 752.64 812.43 49.18 o 5 3 2 1577.42 1706.72 139.04 o 6 3 2 6138.36 5902.92 270.25 o -7 4 2 4132.37 4329.51 255.12 o -6 4 2 32692.73 33555.20 1008.35 o -5 4 2 6560.59 6688.54 250.06 o -4 4 2 77601.73 79211.95 1511.41 o -3 4 2 34289.28 33794.02 709.12 o -2 4 2 82560.80 81605.79 1318.94 o -1 4 2 23680.43 24426.99 405.35 o 1 4 2 8121.11 7972.27 167.04 o 2 4 2 78321.02 79103.03 1198.45 o 3 4 2 37035.81 37100.89 668.15 o 4 4 2 66877.30 66762.55 1188.66 o 5 4 2 10161.50 10135.42 310.25 o 6 4 2 29329.39 29270.22 927.41 o -6 5 2 2246.48 2354.29 198.65 o -5 5 2 2488.21 2534.57 136.63 o -4 5 2 915.03 1032.58 56.14 o -3 5 2 708.56 802.68 43.60 o -2 5 2 22517.10 22627.86 407.90 o -1 5 2 53124.72 53979.52 876.25 o 0 5 2 77889.98 79919.05 1283.62 o 1 5 2 44556.02 44132.00 720.77 o 2 5 2 11931.33 12044.75 192.61 o 3 5 2 1266.69 1370.86 48.26 o 4 5 2 1201.14 1261.40 57.81 o 5 5 2 1837.51 1978.34 151.87 o 6 5 2 2972.53 3189.97 206.16 o -6 6 2 24887.75 25617.52 1330.23 o -5 6 2 164.73 267.28 62.14 o -4 6 2 8152.87 7506.33 335.85 o -3 6 2 5005.92 5010.14 181.68 o -2 6 2 304.62 366.39 22.96 o -1 6 2 3938.69 4003.81 80.80 o 0 6 2 2.28 78.13 22.58 o 1 6 2 3230.64 3217.57 70.80 o 2 6 2 51.21 140.68 18.14 o 3 6 2 4187.25 3936.12 93.24 o 4 6 2 4694.20 4742.07 150.92 o 5 6 2 93.29 153.55 71.38 o 6 6 2 21594.71 21517.86 1038.89 o -6 7 2 37.57 63.31 59.68 o -5 7 2 7065.55 7035.41 301.27 o -4 7 2 30548.75 27922.83 722.04 o -3 7 2 21197.26 20688.61 460.11 o -2 7 2 54654.77 55095.38 1275.49 o -1 7 2 10558.98 10621.17 201.21 o 0 7 2 68704.99 70644.89 1145.59 o 1 7 2 1615.29 1831.48 53.86 o 2 7 2 45114.03 44825.96 850.32 o 3 7 2 12257.38 12103.66 237.04 o 4 7 2 24765.14 24515.76 763.85 o 5 7 2 7331.39 7275.46 397.02 o 6 7 2 103.57 153.47 90.83 o -6 8 2 46411.60 46335.26 2482.31 o -5 8 2 24871.64 25077.31 679.52 o -4 8 2 23995.41 22822.21 604.54 o -3 8 2 3732.86 3549.07 132.93 o -2 8 2 1618.30 1738.72 96.65 o -1 8 2 37.79 76.80 16.81 o 0 8 2 68.41 128.54 19.13 o 1 8 2 79.79 136.19 20.66 o 2 8 2 1623.04 1721.06 59.96 o 3 8 2 2988.07 2902.14 79.49 o 4 8 2 17863.54 17867.56 581.47 o 5 8 2 22526.48 21851.34 1200.61 o -6 9 2 997.61 1066.43 112.05 o -5 9 2 5331.79 5618.45 243.49 o -4 9 2 5799.11 5540.19 200.08 o -3 9 2 9331.36 9418.30 276.49 o -2 9 2 15.27 71.02 22.59 o -1 9 2 721.74 651.11 39.97 o 0 9 2 8903.82 9176.52 270.96 o 1 9 2 2565.91 2746.33 83.74 o 2 9 2 51.30 175.42 26.14 o 3 9 2 10807.63 10898.03 240.67 o 4 9 2 3950.89 4090.57 197.21 o 5 9 2 4573.26 4919.23 255.38 o -6 10 2 8109.08 7840.38 314.84 o -5 10 2 250.19 362.42 71.93 o -4 10 2 26893.52 26061.05 687.39 o -3 10 2 7972.18 7858.83 240.77 o -2 10 2 33610.64 33127.39 647.46 o -1 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