# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' bo303 in P2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 337.99 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.2816 _cell_length_b 15.8486 _cell_length_c 14.7106 _cell_angle_alpha 90.000 _cell_angle_beta 108.048 _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 4 -14 0 647.77 526.14 257.80 o 5 -14 0 2202.22 2266.89 172.62 o 6 -14 0 929.13 656.11 367.44 o 7 -14 0 1301.64 979.77 573.56 o 2 -13 0 1286.07 1080.96 64.42 o 3 -13 0 6842.84 6564.46 322.41 o 4 -13 0 483.44 450.24 191.94 o 5 -13 0 2252.74 2255.98 199.97 o 6 -13 0 815.99 664.64 274.74 o 7 -13 0 845.71 762.99 370.58 o 2 -12 0 2340.30 2265.26 74.77 o 3 -12 0 7522.03 6901.79 228.40 o 4 -12 0 1404.80 1376.95 113.16 o 5 -12 0 2859.11 2866.80 180.02 o 6 -12 0 912.61 936.99 399.94 o 7 -12 0 819.23 938.87 276.12 o 8 -12 0 2091.05 1768.60 758.22 o 2 -11 0 5056.51 4874.23 176.88 o 3 -11 0 159.87 141.91 50.73 o 4 -11 0 1531.10 1418.46 80.34 o 5 -11 0 2846.98 3022.36 166.47 o 6 -11 0 3085.21 3034.27 205.11 o 7 -11 0 1494.10 1449.83 520.12 o 8 -11 0 674.65 560.64 362.18 o 1 -10 0 6492.28 6009.59 257.05 o 2 -10 0 7054.60 6738.30 157.27 o 3 -10 0 2096.13 2104.14 181.03 o 4 -10 0 507.72 405.62 104.01 o 5 -10 0 4404.44 4456.63 203.61 o 6 -10 0 422.59 442.59 271.22 o 7 -10 0 3933.46 4014.80 241.49 o 8 -10 0 6499.50 6914.84 323.16 o 1 -9 0 12253.83 11717.11 198.47 o 2 -9 0 5702.83 5487.00 193.36 o 3 -9 0 1200.91 1103.94 72.12 o 4 -9 0 7881.60 7686.17 274.30 o 5 -9 0 3949.79 3955.08 347.75 o 6 -9 0 1059.76 1048.14 371.33 o 7 -9 0 703.55 780.93 298.95 o 8 -9 0 3374.43 3215.17 474.45 o 9 -9 0 60.43 133.35 112.15 o 1 -8 0 3321.98 3213.59 96.81 o 2 -8 0 884.36 821.32 67.37 o 3 -8 0 5652.84 5552.21 193.74 o 4 -8 0 10127.83 10115.70 217.89 o 5 -8 0 192.54 180.21 58.18 o 6 -8 0 3013.26 3047.45 207.87 o 7 -8 0 5098.27 5779.64 323.04 o 8 -8 0 1410.27 1575.53 507.32 o 9 -8 0 1690.19 1431.39 709.42 o 1 -7 0 10152.12 10104.80 144.65 o 2 -7 0 1111.39 1043.07 64.10 o 3 -7 0 9239.38 8887.58 166.74 o 4 -7 0 9921.83 9438.43 238.93 o 5 -7 0 475.68 415.63 110.36 o 6 -7 0 3815.06 3588.89 317.01 o 7 -7 0 4518.12 4278.49 306.35 o 8 -7 0 2122.36 2579.39 658.99 o 9 -7 0 656.45 728.74 252.66 o 0 -6 0 4572.82 4615.33 198.09 o 1 -6 0 5408.71 4996.82 112.17 o 2 -6 0 2991.92 2737.20 72.30 o 3 -6 0 6016.08 5761.03 140.54 o 4 -6 0 3651.16 3596.74 178.88 o 5 -6 0 1670.74 1625.03 178.45 o 6 -6 0 5384.05 5219.25 457.14 o 7 -6 0 958.96 1315.85 500.42 o 8 -6 0 712.17 886.43 270.97 o 9 -6 0 2114.04 2192.88 227.57 o 1 -5 0 50609.70 51359.81 639.57 o 2 -5 0 2173.01 2003.60 56.29 o 3 -5 0 8846.15 8482.70 134.79 o 4 -5 0 32668.71 32228.97 624.24 o 5 -5 0 5831.16 5533.84 217.72 o 6 -5 0 7467.29 7952.32 413.23 o 7 -5 0 178.45 298.70 154.43 o 8 -5 0 716.09 867.11 361.55 o 9 -5 0 2461.37 2415.55 239.49 o 10 -5 0 151.47 86.06 128.34 o 0 -4 0 199.43 208.50 87.56 o 1 -4 0 4693.04 4563.84 89.65 o 2 -4 0 5514.70 5327.48 109.92 o 3 -4 0 15463.43 15130.67 207.81 o 4 -4 0 8350.41 8190.54 193.99 o 5 -4 0 5712.78 5523.95 208.26 o 6 -4 0 1427.73 1481.32 326.05 o 7 -4 0 2240.23 2164.40 258.80 o 8 -4 0 2979.97 3157.47 367.82 o 9 -4 0 5.05 32.48 34.37 o 10 -4 0 665.03 561.77 237.60 o 1 -3 0 14126.30 14195.84 130.18 o 2 -3 0 763.43 686.86 48.84 o 3 -3 0 9225.30 9077.59 137.61 o 4 -3 0 14844.04 14489.86 253.10 o 5 -3 0 27653.90 27813.89 534.07 o 6 -3 0 234.14 301.46 176.13 o 7 -3 0 1264.75 1396.64 419.88 o 8 -3 0 456.25 648.08 321.03 o 9 -3 0 1794.05 1700.73 145.81 o 10 -3 0 810.45 656.48 411.73 o 1 -2 0 11586.45 11356.17 125.80 o 2 -2 0 4427.82 4216.14 103.51 o 3 -2 0 2997.35 3028.15 96.37 o 4 -2 0 3957.09 3770.06 130.96 o 5 -2 0 7524.87 7619.05 194.89 o 6 -2 0 2841.90 2689.54 233.46 o 7 -2 0 1156.78 1222.77 593.51 o 8 -2 0 4045.11 3958.05 148.65 o 9 -2 0 4579.19 4737.10 183.14 o 10 -2 0 2315.71 2304.49 149.00 o 2 -1 0 19274.75 19500.13 214.99 o 3 -1 0 4036.04 3747.17 87.18 o 4 -1 0 3307.99 3248.38 126.68 o 5 -1 0 3186.80 3364.78 190.29 o 6 -1 0 916.55 1016.65 277.50 o 7 -1 0 5771.60 5940.71 370.83 o 8 -1 0 2051.43 1985.77 243.56 o 9 -1 0 2017.18 1895.24 218.28 o 10 -1 0 163.78 92.98 74.52 o 3 0 0 617.49 696.36 50.66 o 4 0 0 289.59 327.95 79.95 o 5 0 0 319.21 289.03 66.15 o 6 0 0 358.43 395.42 242.25 o 7 0 0 0.94 52.69 60.19 o 8 0 0 2598.34 2796.47 179.32 o 9 0 0 2548.91 2615.51 182.57 o 10 0 0 426.24 499.24 211.49 o 2 1 0 21274.30 21325.79 183.03 o 3 1 0 3519.67 3226.40 78.06 o 4 1 0 4030.66 4053.08 94.87 o 5 1 0 3973.18 4214.72 160.76 o 6 1 0 649.28 746.62 167.75 o 7 1 0 5373.06 5429.51 226.42 o 8 1 0 2127.68 2383.31 471.97 o 9 1 0 2007.43 1940.75 275.87 o 10 1 0 90.68 71.77 59.90 o 1 2 0 10613.15 10525.87 102.77 o 2 2 0 4658.58 4735.57 89.97 o 3 2 0 2851.36 2835.66 65.11 o 4 2 0 4288.27 4331.41 100.45 o 5 2 0 7521.22 7359.46 157.24 o 6 2 0 2989.75 2998.63 131.97 o 7 2 0 1163.95 1122.04 198.20 o 8 2 0 4326.89 4303.76 210.29 o 9 2 0 4327.85 4674.25 184.93 o 10 2 0 2184.04 2196.90 199.67 o 1 3 0 14400.81 14805.45 137.88 o 2 3 0 1332.81 1218.54 39.83 o 3 3 0 8573.65 8804.33 98.17 o 4 3 0 13788.49 13717.64 207.65 o 5 3 0 27310.20 27440.10 419.93 o 6 3 0 366.52 471.16 92.79 o 7 3 0 802.15 852.98 180.79 o 8 3 0 430.18 482.11 96.84 o 9 3 0 1438.70 1471.28 344.05 o 10 3 0 892.36 762.34 277.97 o 0 4 0 210.70 330.44 111.40 o 1 4 0 5193.52 5225.04 101.10 o 2 4 0 5926.13 5732.51 115.17 o 3 4 0 16623.60 16799.35 192.59 o 4 4 0 7744.20 7767.18 157.54 o 5 4 0 5982.25 5905.51 182.34 o 6 4 0 911.53 987.60 160.63 o 7 4 0 2561.88 2567.63 168.81 o 8 4 0 3366.64 3357.96 136.07 o 9 4 0 5.41 50.28 62.70 o 10 4 0 739.76 692.48 234.75 o 1 5 0 47725.73 49011.51 376.27 o 2 5 0 2074.87 2013.77 55.99 o 3 5 0 8431.56 8297.84 151.97 o 4 5 0 32625.71 34031.53 499.12 o 5 5 0 5495.27 5442.03 177.84 o 6 5 0 6663.60 6663.75 211.41 o 7 5 0 132.66 198.72 70.26 o 8 5 0 764.26 729.39 111.33 o 9 5 0 2745.40 2669.54 139.09 o 10 5 0 205.36 154.53 85.54 o 0 6 0 4768.03 4940.50 211.89 o 1 6 0 5166.78 4914.91 99.87 o 2 6 0 3292.39 3260.06 75.94 o 3 6 0 5848.33 5804.48 122.72 o 4 6 0 4350.42 4456.60 187.70 o 5 6 0 1418.03 1479.33 102.49 o 6 6 0 5452.21 5312.24 176.89 o 7 6 0 724.88 666.00 112.89 o 8 6 0 760.39 747.82 141.14 o 9 6 0 1722.78 1761.33 356.75 o 1 7 0 11584.74 11608.33 177.98 o 2 7 0 1131.92 1170.44 46.13 o 3 7 0 10281.92 9725.87 411.42 o 4 7 0 9350.35 9412.48 196.34 o 5 7 0 726.73 785.79 121.06 o 6 7 0 2924.55 3106.28 166.83 o 7 7 0 4010.83 3846.93 124.69 o 8 7 0 2589.99 2470.31 134.68 o 9 7 0 786.11 796.54 225.23 o 0 8 0 1975.94 1635.75 107.39 o 1 8 0 3233.95 3227.05 99.45 o 2 8 0 887.04 888.18 55.74 o 3 8 0 5283.14 5290.56 163.23 o 4 8 0 9956.18 10255.64 198.98 o 5 8 0 58.29 106.14 40.19 o 6 8 0 3167.22 3392.12 113.74 o 7 8 0 5317.65 5085.79 159.89 o 8 8 0 1064.04 1105.45 321.81 o 9 8 0 1691.70 1595.27 178.72 o 1 9 0 13166.54 13280.78 381.37 o 2 9 0 6208.03 6272.54 146.87 o 3 9 0 864.91 949.25 72.01 o 4 9 0 7886.66 8061.59 161.41 o 5 9 0 4287.16 4563.85 147.77 o 6 9 0 1331.22 1312.94 180.20 o 7 9 0 781.76 827.58 187.31 o 8 9 0 3229.76 3327.34 219.88 o 9 9 0 69.69 104.97 58.89 o 0 10 0 3313.49 3275.39 214.77 o 1 10 0 6259.72 6120.09 231.85 o 2 10 0 6440.46 6474.00 114.93 o 3 10 0 1936.81 1959.93 93.40 o 4 10 0 640.43 620.51 128.14 o 5 10 0 3999.71 4156.29 119.21 o 6 10 0 452.25 509.47 113.90 o 7 10 0 4118.85 4339.25 192.65 o 8 10 0 6372.66 6654.94 361.49 o 1 11 0 2277.11 2240.31 217.82 o 2 11 0 4849.80 4812.94 166.26 o 3 11 0 124.52 128.29 30.74 o 4 11 0 1750.80 1847.95 85.94 o 5 11 0 2566.02 2630.29 110.38 o 6 11 0 3154.48 3272.96 127.79 o 7 11 0 1668.77 1671.74 341.51 o 8 11 0 456.03 425.09 152.30 o 0 12 0 18977.78 18869.78 870.75 o 1 12 0 2877.58 2857.32 142.78 o 2 12 0 2394.74 2368.02 114.12 o 3 12 0 7328.71 7200.59 216.77 o 4 12 0 1786.72 1843.43 91.35 o 5 12 0 3142.74 3025.16 98.56 o 6 12 0 911.89 834.70 164.94 o 7 12 0 695.22 694.51 237.67 o 8 12 0 2129.13 2100.93 168.14 o 1 13 0 44.30 59.84 57.34 o 2 13 0 1213.74 1174.61 261.64 o 3 13 0 6832.68 7022.02 272.68 o 4 13 0 501.41 460.14 149.46 o 5 13 0 2147.49 2263.30 123.75 o 6 13 0 691.30 527.02 222.80 o 7 13 0 874.08 1022.42 511.21 o 0 14 0 4324.26 4758.84 247.64 o 1 14 0 3831.59 3806.91 209.54 o 2 14 0 2439.55 2526.58 148.93 o 3 14 0 1156.13 1128.05 222.25 o 4 14 0 908.92 913.33 202.91 o 5 14 0 2402.15 2287.38 354.95 o 6 14 0 957.54 1122.28 457.89 o 7 14 0 1461.60 1472.41 555.87 o 1 15 0 4354.43 4620.23 415.99 o 2 15 0 495.08 553.05 171.65 o 3 15 0 2793.20 2551.25 155.19 o 4 15 0 2259.07 2120.46 164.64 o 5 15 0 1934.26 2134.42 231.33 o 6 15 0 618.87 587.49 268.34 o 0 16 0 2487.44 2662.56 416.12 o 1 16 0 280.82 254.31 93.05 o 2 16 0 1579.77 1777.84 303.59 o 3 16 0 3228.72 3592.33 158.83 o 4 16 0 123.62 119.77 71.41 o 5 16 0 3862.70 3817.71 985.04 o 1 17 0 1556.15 1524.80 346.88 o 2 17 0 2484.53 2347.01 422.92 o 3 17 0 390.35 379.52 162.55 o 4 17 0 5072.26 5633.99 314.50 o 0 18 0 289.78 207.87 86.44 o 1 18 0 477.13 419.17 108.12 o 2 18 0 665.55 706.56 218.38 o 3 18 0 104.94 126.17 77.25 o -6 -14 1 2044.17 2287.34 217.53 o -5 -14 1 1803.37 1719.80 163.71 o 3 -14 1 717.44 580.84 176.51 o 4 -14 1 672.44 574.56 205.86 o 5 -14 1 7652.59 7343.00 306.73 o 6 -14 1 693.89 450.87 276.74 o -7 -13 1 4755.24 4797.73 248.14 o -6 -13 1 301.31 244.88 158.44 o -5 -13 1 440.99 402.45 185.42 o -4 -13 1 612.87 570.55 218.53 o -3 -13 1 975.22 868.12 63.98 o 2 -13 1 11098.58 10486.79 274.99 o 3 -13 1 2496.49 2471.13 174.13 o 4 -13 1 3889.15 3540.72 194.45 o 5 -13 1 396.54 317.39 221.04 o 6 -13 1 51.81 91.96 89.20 o 7 -13 1 2316.32 2008.46 182.53 o -8 -12 1 612.54 474.71 268.97 o -7 -12 1 132.41 141.63 86.44 o -6 -12 1 3001.99 3004.54 264.07 o -5 -12 1 1490.88 1386.86 115.79 o -4 -12 1 9554.45 9467.26 298.57 o -3 -12 1 776.28 759.32 68.95 o -2 -12 1 3001.41 2714.00 115.16 o 1 -12 1 9686.72 9020.78 335.08 o 2 -12 1 4883.01 4556.17 160.64 o 3 -12 1 934.48 850.69 68.12 o 4 -12 1 5279.18 5339.81 294.68 o 5 -12 1 2551.97 2574.50 176.63 o 6 -12 1 1051.53 1026.94 469.06 o 7 -12 1 1030.14 784.19 487.38 o -8 -11 1 646.65 592.63 307.86 o -7 -11 1 722.39 811.04 435.06 o -6 -11 1 2746.57 2572.62 204.48 o -5 -11 1 3314.43 3340.25 167.23 o -4 -11 1 1762.71 1586.61 82.34 o -3 -11 1 122.62 111.99 42.56 o -2 -11 1 5496.41 5392.22 193.97 o 1 -11 1 19397.73 19032.74 415.99 o 2 -11 1 4718.88 4494.14 263.82 o 3 -11 1 1363.56 1371.80 93.84 o 4 -11 1 842.09 849.55 258.05 o 5 -11 1 2541.13 2530.84 362.18 o 6 -11 1 2155.50 2148.97 175.63 o 7 -11 1 284.30 308.11 132.85 o -9 -10 1 473.29 581.97 297.57 o -8 -10 1 159.63 188.05 96.97 o -7 -10 1 671.24 741.16 275.11 o -6 -10 1 1074.95 1145.49 132.73 o -5 -10 1 2779.01 2639.36 237.73 o -4 -10 1 1523.16 1381.53 76.54 o -3 -10 1 18610.34 18519.65 547.09 o -2 -10 1 4027.00 3822.14 136.54 o 1 -10 1 5296.58 4915.07 166.51 o 2 -10 1 1233.21 1129.86 92.90 o 3 -10 1 1393.86 1305.58 129.33 o 4 -10 1 3112.86 2965.65 261.31 o 5 -10 1 226.99 252.41 111.65 o 6 -10 1 2270.68 2373.02 194.20 o 8 -10 1 1610.88 1594.73 561.77 o -9 -9 1 500.67 594.39 374.60 o -8 -9 1 801.10 976.88 294.18 o -7 -9 1 52.39 192.19 145.77 o -6 -9 1 1037.26 1229.42 385.13 o -5 -9 1 6802.66 6711.20 243.22 o -4 -9 1 2359.23 2094.14 144.16 o -3 -9 1 10065.46 9737.16 195.11 o -2 -9 1 1609.88 1548.11 66.91 o -1 -9 1 4235.83 4080.42 158.50 o 0 -9 1 27788.18 26296.46 586.36 o 1 -9 1 9361.45 8896.35 174.49 o 2 -9 1 2393.84 2266.72 123.74 o 3 -9 1 2920.04 2809.77 167.78 o 4 -9 1 9525.52 9751.40 466.05 o 5 -9 1 2448.55 2405.39 333.07 o 6 -9 1 4544.56 4719.45 308.98 o 7 -9 1 432.76 514.72 248.52 o 8 -9 1 571.27 637.41 426.91 o 9 -9 1 337.21 396.93 201.72 o -9 -8 1 457.49 525.01 209.25 o -8 -8 1 1154.21 1259.78 624.49 o -7 -8 1 2522.86 2894.52 719.21 o -6 -8 1 4729.24 4576.53 242.18 o -5 -8 1 1528.85 1430.14 130.85 o -4 -8 1 2463.36 2256.69 109.56 o -3 -8 1 2168.17 1987.08 100.41 o -2 -8 1 796.00 760.57 58.98 o -1 -8 1 6009.33 6023.37 130.84 o 0 -8 1 183.40 284.28 34.39 o 1 -8 1 34200.76 35620.32 831.99 o 2 -8 1 12046.48 11700.13 231.73 o 3 -8 1 18215.21 17788.08 478.15 o 4 -8 1 1746.15 1723.57 210.76 o 5 -8 1 809.02 907.76 368.57 o 6 -8 1 7570.90 7676.07 337.09 o 7 -8 1 457.00 533.79 215.65 o 8 -8 1 1704.70 1669.75 763.62 o 9 -8 1 493.64 495.28 275.49 o -9 -7 1 1016.10 968.86 339.59 o -8 -7 1 3596.68 3662.53 275.11 o -7 -7 1 8807.90 9006.85 494.78 o -6 -7 1 87.28 119.94 58.06 o -5 -7 1 15030.83 14954.20 441.59 o -4 -7 1 42.97 23.52 28.07 o -3 -7 1 5048.24 4870.52 168.51 o -2 -7 1 188.78 180.40 39.27 o -1 -7 1 478.44 525.48 22.46 o 0 -7 1 4228.20 4002.03 79.21 o 1 -7 1 5602.45 5540.52 124.36 o 2 -7 1 1281.51 1253.58 73.58 o 3 -7 1 4295.66 4080.43 153.33 o 4 -7 1 460.95 438.44 152.80 o 5 -7 1 2117.41 2087.62 192.44 o 6 -7 1 1765.13 1834.59 424.40 o 7 -7 1 2072.18 2170.42 406.08 o 8 -7 1 7627.64 7775.93 358.54 o 9 -7 1 3093.50 3764.15 918.80 o -10 -6 1 830.73 958.94 531.91 o -9 -6 1 894.55 732.13 464.92 o -8 -6 1 660.31 783.69 265.83 o -7 -6 1 2437.19 2445.79 210.13 o -6 -6 1 3654.34 3476.03 148.61 o -5 -6 1 5236.48 5276.53 197.73 o -4 -6 1 277.41 233.33 50.83 o -3 -6 1 9989.51 9779.32 151.58 o -2 -6 1 3997.18 3871.66 90.56 o -1 -6 1 3953.82 4052.32 81.73 o 0 -6 1 34900.78 35075.86 431.35 o 1 -6 1 2994.99 2964.63 112.60 o 2 -6 1 9361.47 9191.41 147.84 o 3 -6 1 576.66 441.60 75.96 o 4 -6 1 3250.95 3371.75 175.63 o 5 -6 1 16452.04 17345.31 519.24 o 6 -6 1 11139.60 11797.38 652.72 o 7 -6 1 349.21 436.32 402.07 o 8 -6 1 1892.46 2302.40 660.87 o 9 -6 1 119.35 164.84 134.11 o -10 -5 1 2575.90 3002.54 271.85 o -9 -5 1 884.74 762.36 92.53 o -8 -5 1 4201.62 4339.21 276.37 o -7 -5 1 1561.12 1583.56 526.52 o -6 -5 1 1919.27 2015.00 167.16 o -5 -5 1 9174.11 9369.29 238.36 o -4 -5 1 8949.93 8322.75 185.86 o -3 -5 1 19449.97 19476.48 244.34 o -2 -5 1 34559.38 34696.23 254.73 o -1 -5 1 13528.66 13767.55 112.06 o 0 -5 1 50551.93 51623.69 391.24 o 1 -5 1 6079.55 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