# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' bromess in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 478.52 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.7102 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 11.1679 _cell_length_b 5.7966 _cell_length_c 19.8212 _cell_angle_alpha 90.000 _cell_angle_beta 103.132 _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 0 457.21 528.04 23.15 o 4 0 0 28368.70 31099.16 310.77 o 6 0 0 1897.68 1619.56 122.04 o 8 0 0 43888.74 45374.32 1560.18 o 12 0 0 4452.96 3881.52 243.21 o 14 0 0 5037.16 4589.90 298.91 o 1 1 0 21476.76 22275.38 376.19 o 3 1 0 29309.90 30503.01 308.26 o 5 1 0 8722.16 9379.75 203.95 o 7 1 0 66.90 79.93 34.34 o 9 1 0 4028.99 3891.64 163.67 o 11 1 0 307.07 400.12 112.33 o 13 1 0 454.50 418.71 104.06 o 15 1 0 2704.87 2636.32 187.68 o 0 2 0 19825.35 19795.02 1100.46 o 2 2 0 9967.49 10293.29 82.33 o 4 2 0 47310.97 47123.75 605.71 o 6 2 0 34086.17 34214.99 359.90 o 8 2 0 3500.97 3453.21 90.85 o 10 2 0 1684.14 1784.60 122.70 o 12 2 0 1318.28 1282.55 128.37 o 14 2 0 5181.02 5454.70 229.72 o 1 3 0 2479.79 2378.57 48.38 o 3 3 0 26049.91 26166.17 434.39 o 5 3 0 5516.97 5435.33 147.05 o 7 3 0 6.32 -18.04 47.12 o 9 3 0 2989.68 3005.46 107.37 o 11 3 0 198.06 207.85 81.67 o 13 3 0 1056.58 1098.65 142.46 o 0 4 0 8440.27 8377.27 258.82 o 2 4 0 7585.80 7450.53 121.56 o 4 4 0 50638.32 47813.38 447.94 o 6 4 0 1343.37 1502.36 80.65 o 8 4 0 4047.12 4060.06 125.95 o 10 4 0 554.33 608.09 80.97 o 12 4 0 7.33 17.80 77.22 o 1 5 0 20995.57 19706.97 420.58 o 3 5 0 365.61 439.53 55.43 o 5 5 0 2753.49 2797.15 110.75 o 7 5 0 991.29 936.99 90.16 o 9 5 0 1.32 -62.58 73.28 o 11 5 0 1987.89 2075.15 148.98 o 0 6 0 31230.17 32065.01 550.36 o 2 6 0 10308.30 10536.04 565.08 o 4 6 0 1187.07 1192.91 104.13 o 6 6 0 3196.16 2913.48 152.38 o 8 6 0 5664.68 5782.22 182.15 o 10 6 0 7786.65 7872.60 249.94 o 1 7 0 5930.49 5711.45 252.64 o 3 7 0 240.90 203.43 116.15 o 5 7 0 890.99 850.85 178.71 o 7 7 0 2304.25 2051.36 247.18 o 0 8 0 1976.37 1883.41 271.86 o 2 8 0 5915.94 5201.75 381.53 o -15 1 1 678.98 750.48 142.41 o -13 1 1 2862.56 2926.90 171.13 o -11 1 1 8496.59 8436.07 451.48 o -9 1 1 13464.54 13309.11 356.08 o -7 1 1 589.19 724.33 55.39 o -5 1 1 7.99 26.44 27.42 o -3 1 1 215355.55 183607.69 1289.05 o -1 1 1 2039.94 2328.87 58.64 o 1 1 1 5467.64 5651.99 131.39 o 3 1 1 18238.22 19339.70 163.10 o 5 1 1 31545.59 33336.53 771.60 o 7 1 1 45154.32 44444.51 726.29 o 9 1 1 2057.74 2069.78 121.00 o 11 1 1 746.60 832.40 100.29 o 13 1 1 2647.31 2513.42 163.77 o 15 1 1 6631.98 6348.33 247.97 o -14 2 1 1535.91 1468.12 150.55 o -12 2 1 13420.79 13013.63 356.66 o -10 2 1 1326.87 1250.53 112.88 o -8 2 1 31480.94 31964.05 317.42 o -6 2 1 13531.48 13490.84 219.09 o -4 2 1 99377.07 96225.62 575.83 o -2 2 1 633.76 756.29 32.11 o 0 2 1 111157.63 96942.55 1736.45 o 2 2 1 8.54 48.09 19.17 o 4 2 1 1987.76 1918.49 61.71 o 6 2 1 5047.74 5199.95 100.62 o 8 2 1 487.97 563.01 49.11 o 10 2 1 20187.61 18930.78 291.77 o 12 2 1 3035.77 2899.64 166.55 o 14 2 1 2800.74 2793.88 185.54 o -13 3 1 186.60 122.79 112.64 o -11 3 1 2694.77 2789.20 113.99 o -9 3 1 4997.61 5180.82 135.27 o -7 3 1 61511.51 58527.52 923.12 o -5 3 1 622.12 709.75 53.72 o -3 3 1 16222.45 16631.40 173.93 o -1 3 1 2992.59 2996.31 61.48 o 1 3 1 99010.19 95032.39 930.39 o 3 3 1 50179.58 47676.71 569.45 o 5 3 1 12743.28 13148.72 241.06 o 7 3 1 2180.95 2242.90 93.28 o 9 3 1 39.09 26.94 53.47 o 11 3 1 32167.25 32431.96 580.08 o 13 3 1 2383.46 2229.97 166.29 o -12 4 1 1624.64 1815.83 116.90 o -10 4 1 1576.40 1705.94 108.26 o -8 4 1 3488.09 3622.93 141.37 o -6 4 1 18066.14 17348.85 180.41 o -4 4 1 15114.67 14735.52 179.49 o -2 4 1 3181.08 3120.38 76.30 o 0 4 1 75.53 85.70 38.26 o 2 4 1 7063.63 7148.51 109.87 o 4 4 1 17735.75 17475.43 167.50 o 6 4 1 5541.45 5508.52 111.78 o 8 4 1 1065.63 1169.04 87.07 o 10 4 1 148.09 215.03 75.55 o 12 4 1 287.17 290.49 111.37 o -11 5 1 336.05 328.83 86.49 o -9 5 1 2513.17 2613.45 134.49 o -7 5 1 4808.75 4742.93 148.93 o -5 5 1 13394.36 13037.59 255.89 o -3 5 1 3858.11 3676.25 110.37 o -1 5 1 26835.66 25859.38 254.91 o 1 5 1 4051.15 3852.76 113.40 o 3 5 1 459.95 514.04 49.62 o 5 5 1 3430.08 3471.36 112.33 o 7 5 1 6599.50 6658.13 168.40 o 9 5 1 7186.15 7214.22 193.08 o 11 5 1 554.96 534.06 98.01 o -10 6 1 3854.84 4141.46 202.55 o -8 6 1 1916.71 1977.31 128.73 o -6 6 1 1682.60 1868.32 113.89 o -4 6 1 11796.70 11768.96 328.33 o -2 6 1 10939.65 10523.47 222.69 o 0 6 1 0.13 47.24 72.73 o 2 6 1 3806.74 3732.00 184.29 o 4 6 1 2297.81 2203.83 125.44 o 6 6 1 490.23 560.34 98.45 o 8 6 1 1769.50 1566.62 161.85 o 10 6 1 0.20 50.69 95.83 o -7 7 1 520.49 562.20 221.07 o -5 7 1 972.88 1160.18 244.73 o -3 7 1 13113.18 11617.47 330.73 o -1 7 1 129.50 138.80 87.57 o 1 7 1 57.12 5.83 86.42 o 3 7 1 189.54 222.34 104.66 o 5 7 1 1141.43 1284.78 211.82 o 7 7 1 3947.58 3714.52 285.19 o -2 8 1 1775.65 1628.82 182.00 o 0 8 1 4066.52 3700.73 237.52 o 2 8 1 842.95 790.35 155.89 o -14 0 2 2332.96 2180.57 235.31 o -12 0 2 20661.69 20218.83 703.61 o -10 0 2 3902.23 3871.74 240.98 o -8 0 2 21281.99 21902.71 1157.00 o -6 0 2 121525.58 112892.03 1190.12 o -4 0 2 2910.36 3462.56 85.33 o -2 0 2 31293.56 30677.48 613.88 o 0 0 2 3894.98 4435.98 160.42 o 2 0 2 6072.68 7364.34 312.73 o 4 0 2 123632.95 115699.45 1341.79 o 6 0 2 2162.67 2247.12 137.49 o 8 0 2 5652.08 5994.67 213.06 o 10 0 2 10546.59 10230.34 359.02 o 12 0 2 16136.31 14816.10 666.67 o 14 0 2 570.89 783.20 178.70 o -15 1 2 7615.73 7292.65 254.75 o -13 1 2 1263.70 1157.41 127.79 o -11 1 2 19885.74 19001.28 298.90 o -9 1 2 192.67 117.82 65.52 o -7 1 2 67600.67 65319.66 1166.56 o -5 1 2 8936.20 9350.32 172.97 o -3 1 2 70960.39 75314.63 533.90 o -1 1 2 20551.64 21819.23 324.25 o 1 1 2 42269.07 41924.88 428.74 o 3 1 2 52968.56 53777.97 323.45 o 5 1 2 8571.69 8962.13 85.08 o 7 1 2 54952.67 54597.50 993.34 o 9 1 2 7.45 54.91 70.77 o 11 1 2 16933.05 15948.69 278.01 o 13 1 2 432.07 414.37 106.15 o -14 2 2 582.85 601.83 131.08 o -12 2 2 2783.27 2740.83 158.06 o -10 2 2 2547.30 2615.33 142.58 o -8 2 2 17.81 16.03 47.32 o -6 2 2 18526.54 18488.58 272.25 o -4 2 2 5853.49 6190.99 111.70 o -2 2 2 37476.12 39163.15 354.27 o 0 2 2 22907.18 23521.02 302.62 o 2 2 2 981.99 931.96 41.13 o 4 2 2 23155.47 23114.29 452.82 o 6 2 2 2174.58 2181.67 61.16 o 8 2 2 15257.51 15552.09 328.24 o 10 2 2 5497.94 5458.41 183.00 o 12 2 2 13.53 -40.46 84.95 o 14 2 2 360.47 308.40 118.96 o -13 3 2 989.36 1076.22 159.69 o -11 3 2 1389.97 1369.60 92.40 o -9 3 2 9776.67 9927.62 167.02 o -7 3 2 2225.30 2429.93 96.44 o -5 3 2 2115.40 2104.13 65.55 o -3 3 2 9742.43 9678.47 136.46 o -1 3 2 4990.78 5188.60 112.12 o 1 3 2 3378.55 3552.23 63.13 o 3 3 2 48.37 87.75 31.28 o 5 3 2 1450.34 1424.33 63.65 o 7 3 2 9725.01 9538.86 133.52 o 9 3 2 7561.01 7486.29 153.85 o 11 3 2 1012.23 1087.28 121.00 o 13 3 2 2808.04 2920.46 188.48 o -12 4 2 1091.37 1104.05 104.83 o -10 4 2 13924.36 13580.13 383.32 o -8 4 2 9508.60 9633.45 185.40 o -6 4 2 23.81 19.76 45.02 o -4 4 2 23972.92 23394.44 298.68 o -2 4 2 22659.46 21623.13 352.96 o 0 4 2 11546.35 11086.09 131.86 o 2 4 2 82.15 127.47 34.10 o 4 4 2 530.09 539.54 50.36 o 6 4 2 16229.36 16130.75 332.54 o 8 4 2 29754.24 28371.86 878.64 o 10 4 2 57.92 33.12 65.90 o 12 4 2 4290.62 4100.78 196.78 o -11 5 2 8118.10 8139.37 226.95 o -9 5 2 788.46 788.38 98.72 o -7 5 2 36869.43 36190.68 506.46 o -5 5 2 2.37 21.43 45.15 o -3 5 2 3346.54 3381.45 116.80 o -1 5 2 6334.75 6182.73 137.69 o 1 5 2 18660.81 17689.04 214.96 o 3 5 2 28812.59 27391.48 330.12 o 5 5 2 32.05 15.77 49.65 o 7 5 2 6137.35 6457.00 199.12 o 9 5 2 2.22 -13.62 63.81 o 11 5 2 8714.13 9066.00 240.31 o -10 6 2 752.36 726.09 117.03 o -8 6 2 105.02 101.74 83.82 o -6 6 2 3419.81 3246.50 133.94 o -4 6 2 1404.65 1554.05 134.97 o -2 6 2 1782.79 1964.42 125.59 o 0 6 2 1062.11 1052.28 101.65 o 2 6 2 1854.28 1561.96 110.85 o 4 6 2 5002.85 4774.79 233.96 o 6 6 2 1644.79 1667.03 192.45 o 8 6 2 1.15 -23.90 105.82 o 10 6 2 9.41 104.94 121.62 o -7 7 2 20.57 13.28 172.01 o -5 7 2 12237.29 11239.44 396.68 o -3 7 2 8504.59 9676.80 517.17 o -1 7 2 6602.40 6661.70 237.98 o 1 7 2 1648.30 1554.78 195.55 o 3 7 2 12.74 -102.77 119.38 o 5 7 2 9939.03 9437.48 383.33 o 7 7 2 4136.01 3988.26 295.25 o -2 8 2 36.57 24.99 124.66 o 0 8 2 639.33 718.69 162.81 o 2 8 2 80.98 187.38 139.99 o -15 1 3 6333.01 6772.87 440.39 o -13 1 3 522.37 514.87 111.79 o -11 1 3 7012.17 7010.25 201.78 o -9 1 3 8382.31 8551.03 297.67 o -7 1 3 407.43 473.08 30.25 o -5 1 3 20524.65 21998.43 210.52 o -3 1 3 59911.41 62855.07 931.96 o -1 1 3 407.68 515.54 24.07 o 1 1 3 44414.86 45083.78 667.71 o 3 1 3 10291.98 10840.98 227.08 o 5 1 3 220.72 301.29 26.95 o 7 1 3 59389.34 57498.19 365.19 o 9 1 3 8270.19 8049.13 187.87 o 11 1 3 10.75 59.01 83.14 o 13 1 3 1050.07 1051.98 146.57 o -14 2 3 9636.33 9537.26 279.75 o -12 2 3 1916.74 1983.48 148.97 o -10 2 3 27200.67 27179.41 500.37 o -8 2 3 379.39 551.18 61.69 o -6 2 3 19929.84 20130.22 286.89 o -4 2 3 22809.57 23535.55 188.90 o -2 2 3 3845.58 4170.58 71.88 o 0 2 3 84811.95 79736.95 832.11 o 2 2 3 556.54 594.74 32.76 o 4 2 3 105822.05 103284.51 955.52 o 6 2 3 228.33 247.68 34.46 o 8 2 3 32436.99 31109.96 412.85 o 10 2 3 367.09 475.35 98.90 o 12 2 3 11637.39 11496.30 467.15 o 14 2 3 1154.45 1188.83 145.99 o -13 3 3 1734.86 1903.02 184.87 o -11 3 3 19763.56 19860.78 362.75 o -9 3 3 7711.50 7686.23 223.34 o -7 3 3 34729.05 34107.17 343.96 o -5 3 3 64.49 85.29 33.01 o -3 3 3 9382.58 9396.79 149.83 o -1 3 3 34105.76 34541.50 512.95 o 1 3 3 20066.65 19487.87 232.19 o 3 3 3 73487.23 72573.45 948.49 o 5 3 3 19696.92 19844.60 167.20 o 7 3 3 28.74 42.25 43.07 o 9 3 3 162.89 175.11 57.33 o 11 3 3 10748.78 11326.64 492.81 o 13 3 3 93.92 138.82 107.76 o -12 4 3 4347.00 4378.81 172.79 o -10 4 3 7271.95 7517.69 222.61 o -8 4 3 2886.74 2837.97 122.08 o -6 4 3 1743.17 1873.00 77.88 o -4 4 3 6019.82 6002.67 104.12 o -2 4 3 42491.09 40537.91 678.75 o 0 4 3 18676.64 19036.91 368.42 o 2 4 3 7374.00 7367.41 147.24 o 4 4 3 4509.51 4618.18 99.67 o 6 4 3 5604.31 5859.99 136.52 o 8 4 3 14948.66 15196.09 233.35 o 10 4 3 7399.79 7967.77 174.04 o 12 4 3 2577.48 2676.15 160.93 o -11 5 3 178.55 177.57 109.15 o -9 5 3 185.85 235.01 82.38 o -7 5 3 1256.45 1160.56 95.99 o -5 5 3 9304.03 8990.49 138.10 o -3 5 3 21324.85 20466.92 237.44 o -1 5 3 1083.83 1138.88 80.71 o 1 5 3 102.66 111.16 53.71 o 3 5 3 6478.21 6144.33 150.19 o 5 5 3 20619.84 20645.24 364.40 o 7 5 3 856.36 946.36 112.88 o 9 5 3 1945.91 1971.13 120.99 o 11 5 3 1965.44 2122.85 154.72 o -10 6 3 2709.58 2754.37 160.80 o -8 6 3 4122.04 4125.09 164.54 o -6 6 3 1916.34 1882.51 112.65 o -4 6 3 588.33 646.74 83.16 o -2 6 3 862.73 770.75 90.14 o 0 6 3 6568.16 6696.22 218.29 o 2 6 3 11516.51 11171.08 267.25 o 4 6 3 200.38 178.07 67.56 o 6 6 3 9080.76 9221.23 268.89 o 8 6 3 8643.16 8260.14 223.51 o -7 7 3 280.05 164.21 147.01 o -5 7 3 1071.83 854.03 163.04 o -3 7 3 1533.59 1495.50 148.53 o -1 7 3 595.75 484.74 115.77 o 1 7 3 2740.92 2712.50 208.92 o 3 7 3 1407.55 1379.21 149.24 o 5 7 3 386.10 476.77 309.96 o 7 7 3 2903.87 3029.12 206.37 o -2 8 3 21.27 -9.96 119.00 o 0 8 3 185.74 12.98 125.91 o 2 8 3 2182.37 2381.37 213.44 o -14 0 4 19198.54 18335.51 649.06 o -12 0 4 74.67 78.92 135.64 o -10 0 4 3585.31 3333.06 272.44 o -8 0 4 62294.58 57086.90 2870.72 o -6 0 4 54517.43 52064.96 1449.05 o -4 0 4 128297.69 109862.73 2401.02 o -2 0 4 27931.87 27663.73 681.40 o 0 0 4 118322.52 97566.77 1806.78 o 2 0 4 9594.46 11122.74 106.93 o 4 0 4 219808.75 197754.02 1224.33 o 6 0 4 3521.88 3645.87 91.39 o 8 0 4 5039.64 4764.79 257.72 o 10 0 4 455.61 332.71 116.51 o 12 0 4 6568.24 6236.09 291.33 o 14 0 4 12329.32 12176.66 628.00 o -15 1 4 1322.68 1365.04 192.21 o -13 1 4 1647.41 1756.38 144.40 o -11 1 4 239.71 223.53 88.55 o -9 1 4 433.76 491.50 78.71 o -7 1 4 4603.54 4587.11 82.26 o -5 1 4 33.42 62.37 23.90 o -3 1 4 22532.79 24311.74 353.02 o -1 1 4 20466.40 21318.38 237.73 o 1 1 4 78387.61 77698.51 1177.67 o 3 1 4 988.88 1255.45 45.42 o 5 1 4 24661.79 25196.67 309.90 o 7 1 4 8.88 7.42 37.56 o 9 1 4 6094.44 5618.53 166.19 o 11 1 4 2723.80 2508.21 145.71 o 13 1 4 470.77 566.60 116.55 o -14 2 4 2056.75 2077.26 171.45 o -12 2 4 8221.57 7780.93 226.07 o -10 2 4 13826.28 13900.51 204.14 o -8 2 4 158.65 199.28 53.77 o -6 2 4 791.40 959.88 45.39 o -4 2 4 9890.07 10120.75 93.24 o -2 2 4 77204.76 74008.73 538.62 o 0 2 4 54584.68 54169.20 673.92 o 2 2 4 2144.88 2289.13 78.06 o 4 2 4 3569.39 3587.60 92.12 o 6 2 4 7762.21 7519.31 99.72 o 8 2 4 24622.25 25613.25 362.53 o 10 2 4 5863.14 5806.61 187.14 o 12 2 4 16.14 -0.72 89.24 o 14 2 4 3.86 29.94 116.54 o -13 3 4 63.75 27.25 128.56 o -11 3 4 385.60 432.04 69.64 o -9 3 4 503.13 566.86 71.66 o -7 3 4 824.48 837.07 56.82 o -5 3 4 8422.23 8242.97 117.49 o -3 3 4 1957.26 1927.15 55.36 o -1 3 4 13781.80 14459.29 176.04 o 1 3 4 31916.92 31972.83 217.69 o 3 3 4 9064.30 9089.28 250.16 o 5 3 4 2921.75 3023.29 76.97 o 7 3 4 5841.45 5930.87 126.16 o 9 3 4 547.43 626.80 72.96 o 11 3 4 458.76 403.91 102.86 o 13 3 4 64.99 42.74 106.15 o -12 4 4 1334.61 1456.70 115.64 o -10 4 4 6606.79 6405.90 207.83 o -8 4 4 12.71 28.92 65.19 o -6 4 4 7870.86 7712.21 138.58 o -4 4 4 28150.96 27724.98 204.01 o -2 4 4 2595.70 2559.33 83.72 o 0 4 4 70359.10 67440.57 522.24 o 2 4 4 31023.90 30442.26 454.15 o 4 4 4 1923.42 1906.25 76.52 o 6 4 4 24.63 94.51 64.26 o 8 4 4 20601.12 20639.50 307.25 o 10 4 4 833.96 920.61 89.51 o 12 4 4 625.96 770.70 139.64 o -11 5 4 773.36 822.66 129.97 o -9 5 4 1559.01 1665.30 121.53 o -7 5 4 941.92 973.42 93.18 o -5 5 4 1598.83 1551.87 77.93 o -3 5 4 16461.58 15654.32 482.25 o -1 5 4 7406.15 7186.97 149.72 o 1 5 4 2436.02 2270.54 103.38 o 3 5 4 588.86 569.04 63.85 o 5 5 4 17045.20 17385.13 269.05 o 7 5 4 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