# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' br10 in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 636.98 _exptl_crystal_F_000 1359.78 _reflns_d_resolution_high 0.7827 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 12.2620 _cell_length_b 12.9340 _cell_length_c 6.7070 _cell_angle_alpha 90.000 _cell_angle_beta 113.690 _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 2 0 0 287.25 1290.80 83.17 o 4 0 0 393377.84 349830.78 2149.03 o 6 0 0 14488.27 14478.18 514.82 o 8 0 0 133597.66 121102.60 1667.95 o 10 0 0 11805.40 11482.44 533.92 o 12 0 0 23399.18 25293.77 1010.71 o 14 0 0 6620.44 8618.59 400.31 o 1 1 0 1314.80 682.95 70.46 o 3 1 0 15407.52 12749.99 353.74 o 5 1 0 49112.16 41951.50 759.51 o 7 1 0 11538.64 9215.93 439.22 o 9 1 0 7194.60 6220.34 323.91 o 11 1 0 6214.92 6517.36 340.91 o 13 1 0 11990.25 13639.39 677.58 o 0 2 0 313.83 -144.77 148.01 o 2 2 0 2262.90 940.42 93.17 o 4 2 0 512.46 581.07 97.20 o 6 2 0 1412.06 1105.42 119.94 o 8 2 0 2451.32 2298.05 154.57 o 10 2 0 77.61 600.23 255.85 o 12 2 0 1609.96 1997.23 195.51 o 14 2 0 259.67 517.13 365.99 o 1 3 0 8094.88 9428.43 305.98 o 3 3 0 43420.29 36052.15 625.38 o 5 3 0 7281.96 4837.01 246.41 o 7 3 0 62968.41 54575.32 1065.98 o 9 3 0 841.98 542.13 280.78 o 11 3 0 28774.97 29632.66 1031.87 o 13 3 0 199.04 708.21 333.59 o 0 4 0 160.03 550.66 95.02 o 2 4 0 405741.63 477347.13 2515.97 o 4 4 0 13444.73 14910.69 487.78 o 6 4 0 203977.66 195446.13 1988.93 o 8 4 0 2463.49 2455.70 167.53 o 10 4 0 33124.95 32412.71 1026.75 o 12 4 0 7349.80 9365.26 458.95 o 1 5 0 163.79 423.23 180.31 o 3 5 0 20491.85 21288.56 558.58 o 5 5 0 15282.03 16174.13 558.22 o 7 5 0 1.10 -224.54 224.54 o 9 5 0 13633.79 11983.77 559.33 o 11 5 0 968.52 1004.32 367.17 o 13 5 0 8554.84 8534.74 457.97 o 0 6 0 34293.32 30585.75 659.14 o 2 6 0 377.61 823.90 111.22 o 4 6 0 4804.58 3205.47 163.52 o 6 6 0 18443.36 18741.39 666.26 o 8 6 0 684.35 857.40 300.20 o 10 6 0 5192.62 5608.95 295.32 o 12 6 0 26.91 0.00 327.09 o 1 7 0 17834.00 17608.52 551.94 o 3 7 0 563.42 835.84 112.31 o 5 7 0 37846.92 36940.91 915.78 o 7 7 0 3552.60 3712.25 205.46 o 9 7 0 17941.60 18621.91 803.69 o 11 7 0 1278.42 510.85 393.13 o 0 8 0 78768.16 83682.44 1263.90 o 2 8 0 2686.74 2732.33 161.11 o 4 8 0 40150.05 37740.64 927.61 o 6 8 0 654.83 576.64 269.96 o 8 8 0 27057.66 26378.18 953.19 o 10 8 0 733.25 592.81 370.37 o 12 8 0 8490.66 8968.47 427.64 o 1 9 0 14996.24 16100.75 613.90 o 3 9 0 6473.30 6827.26 355.28 o 5 9 0 5691.27 5475.00 246.80 o 7 9 0 8304.62 8095.84 381.34 o 9 9 0 2369.99 2631.00 238.79 o 11 9 0 7783.06 7448.18 396.17 o 0 10 0 39045.04 43163.98 1036.89 o 2 10 0 6301.66 5055.97 270.72 o 4 10 0 20613.42 20961.67 797.75 o 6 10 0 1467.05 1527.38 171.75 o 8 10 0 14738.65 16316.33 789.27 o 10 10 0 5.03 38.86 348.68 o 1 11 0 4728.81 4402.14 230.44 o 3 11 0 796.58 1023.74 153.34 o 5 11 0 5200.52 5340.04 258.56 o 7 11 0 2142.47 2535.70 218.24 o 9 11 0 1590.38 697.76 402.88 o 0 12 0 1332.23 1178.42 173.90 o 2 12 0 187.34 317.40 273.14 o 4 12 0 35.28 124.15 318.46 o 6 12 0 4923.19 4856.09 283.36 o 8 12 0 42.77 -77.73 351.92 o 1 13 0 3133.05 3203.68 251.84 o 3 13 0 5035.71 6138.26 301.78 o 5 13 0 3336.57 3478.18 268.05 o 7 13 0 837.46 1064.71 415.73 o 0 14 0 1556.28 1377.18 222.51 o 2 14 0 30092.13 28073.62 1087.23 o 4 14 0 862.54 1177.03 203.01 o 6 14 0 17142.11 15777.08 772.08 o 1 15 0 153.32 961.89 367.05 o 3 15 0 262.94 358.43 383.26 o 5 15 0 1030.25 508.63 464.35 o 0 16 0 507.40 421.08 456.71 o 2 16 0 223.43 855.03 336.83 o -13 1 1 104.28 -106.88 296.88 o -11 1 1 2037.55 1923.21 176.11 o -9 1 1 11.87 391.86 199.71 o -7 1 1 3764.78 2946.83 179.65 o -5 1 1 2491.92 3199.42 154.72 o -3 1 1 11014.26 13358.38 346.52 o -1 1 1 816.50 237.92 75.70 o 1 1 1 2428.82 4224.87 211.35 o 3 1 1 2376.08 872.20 106.05 o 5 1 1 380.63 235.40 190.05 o 7 1 1 2249.34 2388.67 166.45 o 9 1 1 5332.88 5344.49 269.44 o 11 1 1 2344.98 2358.69 233.38 o 13 1 1 5162.66 5804.98 338.48 o -14 2 1 7941.71 9042.02 410.26 o -12 2 1 4520.18 4678.29 263.87 o -10 2 1 6390.61 7101.51 372.45 o -8 2 1 6878.91 7666.40 376.06 o -6 2 1 6563.33 9360.54 399.20 o -4 2 1 11236.60 17697.24 457.64 o -2 2 1 4641.90 10243.61 314.23 o 0 2 1 1198.90 3583.35 310.45 o 2 2 1 11835.72 14203.91 393.98 o 4 2 1 3508.98 3485.88 173.21 o 6 2 1 11339.71 10038.96 422.82 o 8 2 1 6052.25 5624.61 237.11 o 10 2 1 3236.84 3372.55 225.92 o 12 2 1 22.57 304.42 268.80 o -13 3 1 1828.12 2042.72 212.81 o -11 3 1 70.27 -243.98 243.98 o -9 3 1 530.45 251.59 236.48 o -7 3 1 1215.65 520.72 258.20 o -5 3 1 4032.33 4710.21 252.35 o -3 3 1 7856.19 8135.31 326.68 o -1 3 1 15149.73 21159.70 428.57 o 1 3 1 20628.87 21591.00 465.62 o 3 3 1 2908.17 3162.43 167.75 o 5 3 1 21954.13 20057.98 616.58 o 7 3 1 10053.51 11363.38 554.55 o 9 3 1 10139.97 10281.36 513.96 o 11 3 1 3292.27 3617.62 256.16 o 13 3 1 5128.38 5498.77 328.74 o -14 4 1 1.39 0.00 321.69 o -12 4 1 5997.66 5472.74 296.47 o -10 4 1 1053.26 964.45 321.84 o -8 4 1 27713.28 25281.35 773.34 o -6 4 1 6481.35 4956.73 242.85 o -4 4 1 16108.63 12024.22 430.02 o -2 4 1 1032.80 153.46 181.55 o 0 4 1 55958.26 58563.38 1022.82 o 2 4 1 60.98 270.97 191.08 o 4 4 1 8298.09 7156.74 331.18 o 6 4 1 13094.56 11132.27 544.81 o 8 4 1 892.75 895.28 153.35 o 10 4 1 6916.97 7599.03 368.04 o 12 4 1 17.98 395.10 284.99 o -13 5 1 1344.11 2014.24 218.16 o -11 5 1 1321.67 1657.93 185.77 o -9 5 1 1440.68 1223.91 160.96 o -7 5 1 5.36 510.61 216.98 o -5 5 1 3133.53 3303.90 165.52 o -3 5 1 1494.77 1322.96 114.57 o -1 5 1 304.98 308.83 152.25 o 1 5 1 1535.38 843.13 104.85 o 3 5 1 3538.78 1988.13 135.28 o 5 5 1 8354.56 7091.51 367.76 o 7 5 1 432.85 588.46 245.10 o 9 5 1 102.15 236.42 274.21 o 11 5 1 775.01 403.85 368.22 o -12 6 1 5710.76 5393.76 307.23 o -10 6 1 6651.14 5947.34 328.00 o -8 6 1 6642.46 6841.29 373.63 o -6 6 1 7594.90 8118.63 381.64 o -4 6 1 5945.86 7410.38 333.83 o -2 6 1 7388.80 8329.93 392.99 o 0 6 1 2920.36 4231.01 144.98 o 2 6 1 1424.17 1478.25 136.15 o 4 6 1 6353.73 7209.41 335.93 o 6 6 1 234.85 -134.95 256.95 o 8 6 1 2002.89 2112.28 190.16 o 10 6 1 19.96 0.00 266.64 o 12 6 1 5.04 -377.83 417.77 o -13 7 1 317.00 497.71 351.96 o -11 7 1 5887.94 5960.34 357.04 o -9 7 1 3135.35 2815.93 206.47 o -7 7 1 2648.86 2370.48 180.52 o -5 7 1 17337.52 18073.46 631.23 o -3 7 1 29.97 32.39 185.68 o -1 7 1 53939.92 57794.43 993.47 o 1 7 1 6634.35 6746.20 344.79 o 3 7 1 68884.66 68424.85 1185.80 o 5 7 1 12608.41 12992.66 621.49 o 7 7 1 42525.04 41826.77 1132.89 o 9 7 1 1952.27 1986.74 227.95 o 11 7 1 10187.26 10222.63 502.68 o -12 8 1 293.68 790.28 310.93 o -10 8 1 15056.29 14858.58 664.53 o -8 8 1 8725.29 8860.96 442.13 o -6 8 1 42473.05 41936.62 1045.91 o -4 8 1 6270.48 5325.39 271.90 o -2 8 1 53042.26 51783.73 1013.18 o 0 8 1 11805.01 12124.83 688.75 o 2 8 1 42881.80 45756.65 989.57 o 4 8 1 4685.08 5161.65 247.80 o 6 8 1 5011.50 5195.60 246.69 o 8 8 1 6193.96 7540.75 362.54 o 10 8 1 93.36 0.00 358.41 o -11 9 1 84.21 418.86 334.66 o -9 9 1 538.03 641.36 335.80 o -7 9 1 14.37 326.01 220.22 o -5 9 1 5519.20 5919.74 299.83 o -3 9 1 3275.06 3286.31 189.24 o -1 9 1 854.53 754.93 129.60 o 1 9 1 3202.75 3041.88 189.24 o 3 9 1 349.03 159.80 286.12 o 5 9 1 6293.16 5526.61 285.80 o 7 9 1 957.76 1170.64 394.17 o 9 9 1 840.77 548.56 329.35 o 11 9 1 84.21 304.43 356.25 o -12 10 1 2965.19 3013.71 291.75 o -10 10 1 2809.32 2864.69 256.10 o -8 10 1 8620.83 8647.22 467.94 o -6 10 1 1119.81 1147.00 156.61 o -4 10 1 12531.32 12075.97 532.08 o -2 10 1 2190.82 2137.58 173.99 o 0 10 1 5383.17 5743.65 204.25 o 2 10 1 2274.98 2318.07 182.64 o 4 10 1 2712.40 3132.20 207.52 o 6 10 1 340.50 30.23 337.93 o 8 10 1 269.25 430.77 340.08 o 10 10 1 676.67 -210.55 402.75 o -11 11 1 153.56 -258.02 392.96 o -9 11 1 10880.18 10580.89 562.48 o -7 11 1 7645.08 7381.19 367.06 o -5 11 1 6421.93 7068.41 339.89 o -3 11 1 31146.77 34155.12 1018.98 o -1 11 1 1005.54 1202.05 160.92 o 1 11 1 53932.04 54786.63 1275.86 o 3 11 1 2961.13 3049.19 217.26 o 5 11 1 51230.85 52124.75 1373.68 o 7 11 1 3649.32 4072.02 271.32 o 9 11 1 21596.63 20911.07 911.30 o -10 12 1 3564.23 3554.77 300.46 o -8 12 1 14407.37 14835.89 724.87 o -6 12 1 11737.77 11948.05 611.61 o -4 12 1 16368.05 16468.31 762.88 o -2 12 1 9163.82 9290.52 458.40 o 0 12 1 20205.43 22093.27 900.40 o 2 12 1 3384.22 3494.95 239.99 o 4 12 1 4292.97 4614.05 269.25 o 6 12 1 50.51 -36.70 318.46 o 8 12 1 847.19 330.43 396.29 o -9 13 1 1775.32 856.56 473.11 o -7 13 1 882.33 839.04 424.38 o -5 13 1 1906.35 1656.08 221.46 o -3 13 1 93.74 -335.74 335.74 o -1 13 1 8586.97 8180.31 430.03 o 1 13 1 693.01 518.31 303.42 o 3 13 1 1361.61 1108.15 214.93 o 5 13 1 133.42 372.45 324.95 o 7 13 1 3058.19 2400.09 287.45 o -8 14 1 303.00 -399.46 399.46 o -6 14 1 6344.82 6997.78 402.47 o -4 14 1 111.30 -220.23 371.37 o -2 14 1 13947.51 13444.64 696.65 o 0 14 1 341.72 189.63 233.00 o 2 14 1 8709.06 9525.73 492.75 o 4 14 1 958.41 1143.59 212.74 o 6 14 1 1195.51 766.76 442.78 o -5 15 1 6659.48 6116.33 353.80 o -3 15 1 2271.70 1893.89 259.29 o -1 15 1 15300.92 16157.77 742.39 o 1 15 1 8.82 -78.80 392.94 o 3 15 1 20412.87 21490.44 1069.68 o 5 15 1 268.30 -44.26 455.59 o -2 16 1 1718.97 1559.71 251.67 o 0 16 1 6562.35 6027.49 317.54 o 2 16 1 31.82 -418.85 418.85 o -14 0 2 195.51 534.39 269.90 o -12 0 2 53912.18 51150.02 1350.20 o -10 0 2 975.37 432.01 241.92 o -8 0 2 154814.78 138202.45 1698.58 o -6 0 2 2666.39 1505.74 113.58 o -4 0 2 118953.81 103551.40 1093.89 o -2 0 2 12261.85 16623.75 402.25 o 0 0 2 90045.88 92162.65 1861.09 o 2 0 2 33616.40 27723.97 607.91 o 4 0 2 775.37 1004.47 116.65 o 6 0 2 59254.02 54550.24 1136.70 o 8 0 2 338.74 374.65 144.68 o 10 0 2 48971.88 51250.38 1402.00 o 12 0 2 388.83 672.62 351.97 o -15 1 2 1989.79 1861.25 244.13 o -13 1 2 2183.10 2721.54 224.72 o -11 1 2 9908.96 9632.25 500.91 o -9 1 2 334.20 530.13 208.38 o -7 1 2 51119.06 45944.70 901.40 o -5 1 2 4921.26 4705.07 207.07 o -3 1 2 166792.36 187061.27 1423.82 o -1 1 2 19328.22 20964.58 455.15 o 1 1 2 148111.38 118927.50 1193.22 o 3 1 2 177.70 469.65 106.89 o 5 1 2 80512.98 70833.08 1211.38 o 7 1 2 331.46 502.05 245.09 o 9 1 2 19089.96 18614.64 850.77 o 11 1 2 254.22 -304.45 380.02 o -14 2 2 3520.03 3504.15 255.08 o -12 2 2 1421.66 1525.14 168.50 o -10 2 2 2388.52 2603.49 176.16 o -8 2 2 16508.20 15005.26 577.59 o -6 2 2 11622.93 13617.00 469.21 o -4 2 2 8456.56 7842.97 323.16 o -2 2 2 16064.75 20361.86 464.79 o 0 2 2 14172.44 13483.68 1843.28 o 2 2 2 1360.59 865.67 116.72 o 4 2 2 16931.30 16153.59 555.52 o 6 2 2 5920.66 5450.06 256.64 o 8 2 2 1562.92 1811.58 185.80 o 10 2 2 4053.76 4875.00 282.19 o 12 2 2 1976.80 1889.32 261.42 o -15 3 2 6250.37 8616.26 438.11 o -13 3 2 2265.89 1983.66 212.84 o -11 3 2 20886.25 20098.67 834.31 o -9 3 2 30179.68 27634.86 854.89 o -7 3 2 8382.81 7579.72 353.76 o -5 3 2 141606.72 141678.27 1475.65 o -3 3 2 12824.87 19189.19 480.74 o -1 3 2 220512.06 251726.22 1771.13 o 1 3 2 38905.80 47431.31 791.01 o 3 3 2 182375.56 149997.00 1622.46 o 5 3 2 258.26 410.27 260.20 o 7 3 2 71459.30 65664.41 1358.25 o 9 3 2 5921.10 5896.23 328.95 o 11 3 2 8187.03 8793.17 457.96 o -14 4 2 23189.38 22633.75 1010.95 o -12 4 2 344.70 292.59 246.16 o -10 4 2 56573.52 54057.00 1260.85 o -8 4 2 4654.17 4222.83 225.10 o -6 4 2 107100.06 107544.88 1397.24 o -4 4 2 8785.98 12397.04 439.14 o -2 4 2 24113.59 21725.31 532.41 o 0 4 2 1349.38 1110.86 82.32 o 2 4 2 14765.76 14703.92 520.43 o 4 4 2 35975.38 30790.37 810.33 o 6 4 2 2.40 -287.15 287.15 o 8 4 2 36970.78 34632.16 1069.99 o 10 4 2 1191.50 1218.22 210.60 o 12 4 2 19242.47 24120.18 1120.08 o -13 5 2 1656.09 2193.80 217.11 o -11 5 2 842.10 727.84 257.01 o -9 5 2 25388.38 25237.78 840.13 o -7 5 2 11183.07 12557.34 556.17 o -5 5 2 28861.21 29989.18 724.92 o -3 5 2 17357.08 21656.93 582.90 o -1 5 2 58470.21 66743.70 982.37 o 1 5 2 14388.77 16505.42 548.58 o 3 5 2 22536.95 19877.29 661.01 o 5 5 2 13975.04 14106.86 608.90 o 7 5 2 17856.78 18116.81 775.77 o 9 5 2 1150.20 1003.31 384.48 o 11 5 2 3917.07 4289.28 311.32 o -14 6 2 896.49 680.30 398.46 o -12 6 2 1638.07 1756.36 204.15 o -10 6 2 637.01 401.69 325.02 o -8 6 2 299.91 863.73 133.88 o -6 6 2 4160.05 3326.27 167.72 o -4 6 2 30.31 478.23 166.25 o -2 6 2 12613.72 12136.35 482.40 o 0 6 2 2939.82 3097.55 120.49 o 2 6 2 1506.43 1614.27 150.19 o 4 6 2 1144.41 876.01 155.54 o 6 6 2 1439.66 1592.25 173.92 o 8 6 2 1441.43 1917.24 203.06 o 10 6 2 214.36 0.00 323.88 o -13 7 2 10481.95 11363.17 548.22 o -11 7 2 9147.42 8783.66 444.17 o -9 7 2 20700.87 23013.75 862.69 o -7 7 2 34367.77 33757.51 943.05 o -5 7 2 31860.06 35457.79 885.54 o -3 7 2 137660.92 147461.70 1719.07 o -1 7 2 24512.52 29662.64 759.48 o 1 7 2 135660.47 134220.09 1677.13 o 3 7 2 23163.88 24472.08 783.50 o 5 7 2 66908.27 64476.23 1346.57 o 7 7 2 18027.31 18799.96 802.59 o 9 7 2 14795.68 13969.84 698.98 o 11 7 2 5707.73 7196.70 383.95 o -12 8 2 8180.67 9010.95 460.13 o -10 8 2 922.76 773.21 344.49 o -8 8 2 6503.06 6204.47 313.96 o -6 8 2 3288.20 3468.69 189.22 o -4 8 2 5814.11 5775.10 265.31 o -2 8 2 856.29 740.90 275.41 o 0 8 2 1975.51 2248.64 114.14 o 2 8 2 6109.74 5694.09 291.31 o 4 8 2 2867.74 3076.42 212.95 o 6 8 2 2373.10 2492.91 203.15 o 8 8 2 376.72 730.93 356.29 o 10 8 2 2959.20 3454.67 282.04 o -13 9 2 3262.01 3481.94 309.07 o -11 9 2 5860.79 6380.48 320.21 o -9 9 2 8992.38 8414.68 420.35 o -7 9 2 6109.02 5956.55 295.50 o -5 9 2 2508.11 2796.06 181.58 o -3 9 2 6920.17 7230.06 323.91 o -1 9 2 21308.29 23693.21 772.68 o 1 9 2 7538.32 8134.32 408.50 o 3 9 2 5363.56 5596.01 275.96 o 5 9 2 3124.14 3110.92 225.91 o 7 9 2 3322.39 3139.95 249.68 o 9 9 2 3676.21 4333.28 300.49 o -12 10 2 1759.78 1791.97 247.35 o -10 10 2 568.40 182.47 387.62 o -8 10 2 75.48 95.00 250.45 o -6 10 2 279.62 445.89 278.55 o -4 10 2 69.52 101.48 276.36 o -2 10 2 49.96 0.00 260.17 o 0 10 2 15.95 287.21 209.97 o 2 10 2 26.16 -52.90 307.66 o 4 10 2 99.10 29.15 306.59 o 6 10 2 34.83 -33.47 317.38 o 8 10 2 672.48 430.83 404.91 o -11 11 2 7430.28 7596.18 380.95 o -9 11 2 6602.79 6897.43 330.05 o -7 11 2 15430.67 17354.35 790.66 o -5 11 2 18302.15 17541.74 793.00 o -3 11 2 22048.51 22305.69 842.48 o -1 11 2 22196.31 22341.74 833.89 o 1 11 2 28467.25 28842.63 944.08 o 3 11 2 21985.15 21481.98 909.47 o 5 11 2 14300.74 13300.36 644.72 o 7 11 2 5808.96 5544.92 328.84 o -10 12 2 288.09 42.10 399.46 o -8 12 2 2078.59 1843.03 225.79 o -6 12 2 2579.67 2505.87 231.24 o -4 12 2 1522.87 1416.11 206.31 o -2 12 2 2045.49 2318.58 192.31 o 0 12 2 3346.74 3459.57 162.00 o 2 12 2 2203.68 1994.51 225.81 o 4 12 2 1975.34 2480.39 246.31 o 6 12 2 650.31 546.36 386.55 o -9 13 2 2472.08 2373.66 250.66 o -7 13 2 2238.59 1955.47 246.32 o -5 13 2 2608.92 2174.09 224.76 o -3 13 2 515.79 -133.89 378.98 o -1 13 2 2229.25 1910.22 210.69 o 1 13 2 112.71 -34.55 351.93 o 3 13 2 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