# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' C6 H4 Br N O2 in P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 170.95 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.8410 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 3.9286 _cell_length_b 12.9737 _cell_length_c 12.8570 _cell_angle_alpha 90.000 _cell_angle_beta 96.695 _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 0 519.70 567.77 31.65 o 2 0 0 4633.29 4528.12 113.66 o 3 0 0 498.43 485.12 38.06 o 4 0 0 1245.98 1459.05 105.06 o 1 1 0 5812.89 5151.29 116.63 o 2 1 0 190.53 208.72 11.10 o 3 1 0 1716.93 1730.06 53.28 o 4 1 0 342.60 295.30 30.58 o 1 2 0 849.93 792.20 17.52 o 2 2 0 825.17 825.93 23.27 o 3 2 0 8.12 31.15 13.57 o 4 2 0 119.12 101.04 41.15 o 1 3 0 9388.03 9432.88 179.04 o 2 3 0 57.68 59.38 9.44 o 3 3 0 2650.18 2856.23 92.13 o 4 3 0 118.43 134.90 42.43 o 0 4 0 6076.24 6531.05 174.19 o 1 4 0 11.70 7.04 6.13 o 2 4 0 3980.00 4011.73 73.67 o 3 4 0 336.41 301.63 18.77 o 4 4 0 399.55 376.56 63.98 o 1 5 0 403.71 484.43 20.43 o 2 5 0 33.75 51.14 7.08 o 3 5 0 4.01 26.14 13.97 o 4 5 0 30.31 52.77 31.83 o 0 6 0 10613.08 12229.49 265.83 o 1 6 0 1170.96 1326.27 37.60 o 2 6 0 3269.12 3354.22 71.19 o 3 6 0 467.60 424.95 25.66 o 4 6 0 595.11 654.24 48.16 o 1 7 0 7637.94 8077.39 160.02 o 2 7 0 50.00 40.62 9.24 o 3 7 0 1489.78 1518.98 61.85 o 4 7 0 170.06 213.96 46.10 o 0 8 0 376.13 404.18 22.05 o 1 8 0 2.95 6.20 11.29 o 2 8 0 84.17 104.33 15.21 o 3 8 0 449.25 439.42 31.46 o 1 9 0 1427.82 1515.28 40.73 o 2 9 0 187.68 150.72 18.54 o 3 9 0 1132.99 1067.95 60.58 o 0 10 0 4461.05 5108.19 164.81 o 1 10 0 185.61 159.12 15.80 o 2 10 0 4340.63 4657.55 177.32 o 3 10 0 29.91 0.14 35.64 o 1 11 0 447.76 374.15 27.31 o 2 11 0 0.10 -5.65 24.18 o 3 11 0 694.68 840.29 116.51 o 0 12 0 265.21 272.91 28.03 o 1 12 0 28.52 13.11 16.60 o 2 12 0 241.71 240.39 35.32 o 1 13 0 2106.22 2233.98 95.59 o 2 13 0 203.31 136.16 37.44 o 0 14 0 746.06 656.41 149.60 o 1 14 0 3.33 6.77 27.95 o 1 15 0 104.32 132.48 66.51 o -4 1 1 211.60 180.76 24.85 o -3 1 1 748.84 741.90 30.99 o -2 1 1 3352.90 3385.13 70.50 o -1 1 1 1686.38 1656.59 30.77 o 1 1 1 4098.08 3859.69 77.73 o 2 1 1 4677.06 4774.09 78.47 o 3 1 1 106.06 105.16 15.05 o 4 1 1 558.93 563.82 62.40 o -4 2 1 726.46 704.94 47.45 o -3 2 1 330.36 305.26 23.39 o -2 2 1 3743.19 3656.09 81.01 o -1 2 1 12287.83 11964.49 200.08 o 0 2 1 1270.95 1382.37 38.09 o 1 2 1 3556.79 3237.11 65.10 o 2 2 1 29.93 25.74 8.90 o 3 2 1 2650.32 2831.74 78.76 o 4 2 1 99.10 39.55 34.46 o -4 3 1 12.24 53.06 24.97 o -3 3 1 34.26 20.69 12.89 o -2 3 1 1086.74 1142.53 30.51 o -1 3 1 274.50 257.99 8.52 o 0 3 1 202.74 223.04 6.51 o 1 3 1 633.64 566.96 17.43 o 2 3 1 407.30 373.00 14.52 o 3 3 1 19.59 18.98 14.25 o 4 3 1 46.81 58.98 27.45 o -4 4 1 296.59 223.63 34.69 o -3 4 1 772.41 766.52 35.00 o -2 4 1 1553.42 1685.53 40.82 o -1 4 1 4486.52 4472.60 81.99 o 0 4 1 1428.47 1610.53 30.83 o 1 4 1 3591.76 3393.53 55.20 o 2 4 1 2549.19 2721.61 52.77 o 3 4 1 551.97 576.92 28.54 o 4 4 1 4.13 0.12 24.17 o -4 5 1 598.60 516.57 50.02 o -3 5 1 1895.43 1897.92 70.74 o -2 5 1 1272.53 1385.70 31.94 o -1 5 1 3728.36 3893.23 75.98 o 0 5 1 4203.05 4648.43 87.25 o 1 5 1 879.50 954.72 24.27 o 2 5 1 3000.72 2847.18 49.65 o 3 5 1 634.62 543.39 22.50 o 4 5 1 1123.35 1188.40 71.14 o -4 6 1 402.13 395.59 62.38 o -3 6 1 956.92 896.61 35.89 o -2 6 1 198.05 198.38 15.10 o -1 6 1 2402.50 2603.86 51.45 o 0 6 1 2984.17 3123.19 62.31 o 1 6 1 1381.30 1474.39 33.93 o 2 6 1 362.35 350.53 13.39 o 3 6 1 120.93 110.92 13.82 o 4 6 1 95.28 55.63 38.21 o -4 7 1 3.29 24.72 54.54 o -3 7 1 280.24 252.96 25.72 o -2 7 1 343.50 313.99 16.27 o -1 7 1 13.31 13.86 6.23 o 0 7 1 775.75 790.97 18.66 o 1 7 1 926.86 927.59 23.80 o 2 7 1 1094.67 1089.31 49.30 o 3 7 1 67.67 34.39 25.37 o 4 7 1 39.55 56.25 38.43 o -3 8 1 257.53 183.24 21.13 o -2 8 1 2309.54 2414.43 67.69 o -1 8 1 2664.02 3067.51 58.77 o 0 8 1 623.28 578.65 17.83 o 1 8 1 4925.33 5543.50 115.77 o 2 8 1 167.68 149.34 18.57 o 3 8 1 1011.56 1076.67 38.18 o -3 9 1 259.44 249.33 18.05 o -2 9 1 501.85 424.56 39.62 o -1 9 1 419.89 386.40 17.02 o 0 9 1 1099.61 1217.85 32.71 o 1 9 1 667.66 617.39 28.77 o 2 9 1 1540.33 1475.06 62.44 o 3 9 1 44.90 34.76 28.94 o -3 10 1 55.57 -4.78 50.42 o -2 10 1 58.39 44.67 19.93 o -1 10 1 36.97 36.13 9.60 o 0 10 1 8.55 7.67 8.67 o 1 10 1 24.69 29.27 14.63 o 2 10 1 145.64 63.43 21.97 o 3 10 1 99.74 46.03 56.45 o -3 11 1 485.09 537.06 46.79 o -2 11 1 621.64 442.70 40.81 o -1 11 1 1064.14 1104.77 51.18 o 0 11 1 2751.29 2968.87 83.81 o 1 11 1 685.28 615.49 28.36 o 2 11 1 514.46 435.11 38.09 o 3 11 1 248.85 119.52 66.67 o -2 12 1 633.17 582.72 76.60 o -1 12 1 341.40 347.77 20.10 o 0 12 1 209.05 231.10 19.56 o 1 12 1 1783.44 1866.87 94.11 o 2 12 1 205.10 187.35 37.35 o -2 13 1 28.57 17.53 29.58 o -1 13 1 55.59 -32.27 26.80 o 0 13 1 56.93 60.64 14.81 o 1 13 1 88.33 96.39 27.16 o 2 13 1 17.05 11.72 43.67 o -1 14 1 500.59 414.42 64.63 o 0 14 1 1078.04 1098.33 75.99 o 1 14 1 683.82 545.70 61.57 o -1 15 1 745.12 677.95 92.99 o 0 15 1 822.25 847.45 59.85 o 1 15 1 212.07 117.63 55.28 o -4 0 2 257.09 239.81 68.56 o -3 0 2 3256.48 3214.77 101.07 o -2 0 2 35.27 46.42 9.96 o -1 0 2 29222.81 27818.37 732.54 o 0 0 2 85.26 69.27 6.43 o 1 0 2 8871.87 7988.14 197.73 o 2 0 2 285.48 245.98 15.94 o 3 0 2 4017.67 4493.36 131.19 o 4 0 2 157.04 55.90 51.72 o -4 1 2 301.88 275.66 43.71 o -3 1 2 10.92 8.30 11.06 o -2 1 2 2140.74 2084.98 36.76 o -1 1 2 12041.59 11952.37 232.37 o 0 1 2 4573.86 4132.32 81.61 o 1 1 2 2627.24 2352.87 43.90 o 2 1 2 3289.27 3252.23 53.13 o 3 1 2 405.90 375.38 15.03 o 4 1 2 150.17 63.60 32.56 o -4 2 2 1.15 6.05 23.14 o -3 2 2 519.14 416.63 24.24 o -2 2 2 60.62 81.95 11.57 o -1 2 2 561.27 634.40 13.86 o 0 2 2 230.58 206.41 6.87 o 1 2 2 1334.89 1225.37 25.18 o 2 2 2 360.69 326.06 12.88 o 3 2 2 65.21 56.85 10.02 o 4 2 2 127.81 148.09 29.94 o -4 3 2 858.25 827.81 57.14 o -3 3 2 4.04 8.45 12.06 o -2 3 2 3751.31 3776.70 89.62 o -1 3 2 273.71 316.68 11.53 o 0 3 2 15374.92 15188.47 303.04 o 1 3 2 449.33 459.41 10.60 o 2 3 2 4836.84 4860.19 85.63 o 3 3 2 432.30 333.70 20.94 o 4 3 2 1126.68 1081.00 51.06 o -4 4 2 8.95 -8.63 39.17 o -3 4 2 1759.95 1781.67 62.98 o -2 4 2 152.51 166.55 14.87 o -1 4 2 2942.57 2931.51 54.22 o 0 4 2 317.24 339.27 13.32 o 1 4 2 3720.25 3711.29 93.29 o 2 4 2 356.83 356.51 16.37 o 3 4 2 1234.32 1303.61 49.08 o 4 4 2 147.44 110.17 30.75 o -4 5 2 9.73 -3.80 32.69 o -3 5 2 1.57 6.82 16.68 o -2 5 2 6.96 6.87 8.44 o -1 5 2 152.23 165.42 9.43 o 0 5 2 1965.42 2196.64 40.23 o 1 5 2 46.20 30.41 7.96 o 2 5 2 57.46 62.79 8.06 o 3 5 2 0.30 2.24 8.54 o 4 5 2 0.33 -26.59 27.03 o -4 6 2 105.10 76.34 39.05 o -3 6 2 1484.36 1548.15 50.81 o -2 6 2 136.09 112.31 12.42 o -1 6 2 5371.89 5743.27 106.73 o 0 6 2 204.76 227.87 9.34 o 1 6 2 4385.81 4540.38 89.31 o 2 6 2 957.48 1033.28 22.67 o 3 6 2 1427.57 1465.00 46.79 o 4 6 2 301.68 331.50 39.54 o -4 7 2 146.78 216.29 49.37 o -3 7 2 8.96 -0.41 25.45 o -2 7 2 3366.01 3484.84 75.19 o -1 7 2 4.32 12.62 7.76 o 0 7 2 9328.52 10552.40 169.92 o 1 7 2 193.19 162.13 12.26 o 2 7 2 4736.14 4857.05 124.22 o 3 7 2 602.64 535.02 20.70 o 4 7 2 219.18 231.24 68.37 o -3 8 2 33.44 63.21 20.53 o -2 8 2 23.14 22.36 13.92 o -1 8 2 248.43 267.46 13.00 o 0 8 2 0.54 2.57 7.66 o 1 8 2 3.75 3.52 8.61 o 2 8 2 290.26 314.06 27.95 o 3 8 2 187.33 152.34 12.07 o -3 9 2 132.75 122.89 21.91 o -2 9 2 639.93 619.66 30.00 o -1 9 2 23.86 21.70 8.19 o 0 9 2 2266.33 2361.36 54.82 o 1 9 2 22.57 19.04 11.64 o 2 9 2 544.80 524.84 28.30 o 3 9 2 247.47 208.26 29.10 o -3 10 2 1288.54 1339.12 53.40 o -2 10 2 0.60 -4.09 10.22 o -1 10 2 3661.78 3992.50 88.45 o 0 10 2 422.13 419.37 16.93 o 1 10 2 3820.77 4164.31 100.23 o 2 10 2 37.91 57.51 21.26 o 3 10 2 938.35 895.89 90.85 o -3 11 2 35.95 0.92 43.50 o -2 11 2 106.27 121.37 42.30 o -1 11 2 0.57 -5.29 12.21 o 0 11 2 890.57 846.07 30.50 o 1 11 2 77.08 40.06 38.57 o 2 11 2 503.57 410.35 29.72 o 3 11 2 92.35 43.49 62.39 o -2 12 2 8.82 47.39 40.06 o -1 12 2 440.39 464.32 26.72 o 0 12 2 3.92 -13.61 17.53 o 1 12 2 581.21 571.30 33.07 o 2 12 2 623.03 606.75 49.09 o -2 13 2 1619.70 1532.85 108.32 o -1 13 2 120.89 86.32 18.95 o 0 13 2 1533.43 1593.16 49.02 o 1 13 2 138.38 149.72 22.86 o 2 13 2 1433.64 1630.22 104.45 o -1 14 2 573.81 528.12 52.38 o 0 14 2 32.38 -37.97 33.89 o 1 14 2 924.77 785.33 57.45 o 0 15 2 20.88 -56.07 105.85 o -4 1 3 217.00 -90.79 122.60 o -3 1 3 902.48 859.91 34.99 o -2 1 3 3805.09 3869.49 70.63 o -1 1 3 11467.79 11105.66 208.87 o 0 1 3 328.05 273.62 8.31 o 1 1 3 11895.20 11088.28 172.46 o 2 1 3 426.88 435.34 14.92 o 3 1 3 1735.59 1770.03 47.42 o 4 1 3 41.10 -22.28 31.71 o -4 2 3 678.00 680.95 68.89 o -3 2 3 1702.33 1776.30 61.87 o -2 2 3 4574.08 4853.18 89.53 o -1 2 3 430.86 381.86 11.04 o 0 2 3 7177.29 6642.34 127.25 o 1 2 3 294.54 287.02 8.87 o 2 2 3 7389.52 7443.17 122.15 o 3 2 3 15.97 18.52 9.98 o 4 2 3 1295.12 1347.04 59.19 o -4 3 3 1.78 17.27 55.73 o -3 3 3 356.97 286.09 18.34 o -2 3 3 181.11 202.97 10.89 o -1 3 3 739.56 770.48 19.61 o 0 3 3 228.87 215.72 10.10 o 1 3 3 6964.30 6895.08 116.47 o 2 3 3 69.87 57.44 7.77 o 3 3 3 4.67 6.11 11.30 o 4 3 3 1.56 14.43 24.09 o -4 4 3 177.16 57.65 34.01 o -3 4 3 226.95 234.75 21.39 o -2 4 3 1807.08 1913.70 41.77 o -1 4 3 1681.61 1761.90 34.67 o 0 4 3 5621.87 5431.38 100.76 o 1 4 3 1203.32 1136.06 25.53 o 2 4 3 1004.86 929.68 25.54 o 3 4 3 8.11 19.50 10.49 o 4 4 3 172.90 142.43 38.07 o -4 5 3 1021.07 1044.19 73.23 o -3 5 3 966.73 1034.51 37.95 o -2 5 3 3207.20 3489.12 65.49 o -1 5 3 5086.87 5509.88 106.77 o 0 5 3 747.13 788.99 19.98 o 1 5 3 4887.47 4610.78 85.08 o 2 5 3 28.53 26.38 7.82 o 3 5 3 2697.37 2880.24 72.61 o 4 5 3 19.37 39.91 39.65 o -4 6 3 275.92 242.01 41.35 o -3 6 3 76.23 45.86 21.98 o -2 6 3 755.73 741.44 30.27 o -1 6 3 670.08 677.83 19.50 o 0 6 3 2839.09 2858.97 51.99 o 1 6 3 258.55 285.98 20.80 o 2 6 3 263.21 228.84 14.36 o 3 6 3 124.96 100.57 16.95 o 4 6 3 154.29 101.81 58.59 o -4 7 3 2.41 -60.56 55.61 o -3 7 3 66.05 53.82 20.76 o -2 7 3 162.20 168.84 13.77 o -1 7 3 2480.09 2545.42 47.18 o 0 7 3 820.58 847.22 25.93 o 1 7 3 1137.54 1192.93 28.94 o 2 7 3 0.23 12.74 8.84 o 3 7 3 449.69 401.53 23.12 o -3 8 3 817.48 786.89 40.65 o -2 8 3 3181.81 3475.85 80.37 o -1 8 3 693.75 669.35 18.08 o 0 8 3 4345.78 4920.38 95.53 o 1 8 3 464.30 441.51 19.36 o 2 8 3 4017.12 4322.09 134.66 o 3 8 3 0.40 15.09 14.55 o -3 9 3 511.17 496.21 26.94 o -2 9 3 492.09 434.38 22.69 o -1 9 3 1953.76 2108.00 50.67 o 0 9 3 1028.54 1109.34 40.03 o 1 9 3 4763.53 5283.21 124.13 o 2 9 3 129.64 75.56 22.54 o 3 9 3 581.80 569.53 64.31 o -3 10 3 37.36 60.47 54.29 o -2 10 3 34.36 7.17 19.77 o -1 10 3 132.36 120.46 18.00 o 0 10 3 48.87 54.70 10.25 o 1 10 3 12.01 -0.26 12.22 o 2 10 3 8.89 -1.88 25.98 o 3 10 3 11.42 -23.62 42.87 o -3 11 3 533.70 273.73 96.85 o -2 11 3 194.23 169.46 17.29 o -1 11 3 2494.08 2580.61 69.68 o 0 11 3 913.71 895.66 28.56 o 1 11 3 1247.50 1187.90 55.66 o 2 11 3 41.50 36.62 32.02 o 3 11 3 703.54 595.63 84.70 o -2 12 3 813.75 809.57 55.61 o -1 12 3 351.53 347.54 22.15 o 0 12 3 1549.96 1772.63 76.10 o 1 12 3 21.71 -7.85 21.82 o 2 12 3 791.38 697.99 58.21 o -2 13 3 21.26 -38.39 35.10 o -1 13 3 445.81 424.86 36.96 o 0 13 3 72.44 52.70 41.26 o 1 13 3 1.03 -17.40 38.52 o 2 13 3 2.64 32.22 34.53 o -1 14 3 421.54 368.17 51.92 o 0 14 3 1061.17 1053.01 56.12 o 1 14 3 97.81 117.09 49.69 o 0 15 3 230.33 252.05 50.41 o -4 0 4 912.60 1028.68 100.17 o -3 0 4 145.32 106.72 22.68 o -2 0 4 947.69 856.21 33.91 o -1 0 4 591.79 594.84 25.46 o 0 0 4 18124.68 15974.71 347.36 o 1 0 4 595.43 563.79 18.75 o 2 0 4 3787.46 3766.03 103.29 o 3 0 4 1083.02 1096.97 55.26 o 4 0 4 120.46 114.22 44.92 o -4 1 4 2.93 -60.56 76.48 o -3 1 4 788.32 743.02 27.05 o -2 1 4 1311.81 1322.10 33.87 o -1 1 4 797.76 784.85 19.50 o 0 1 4 4318.01 3827.20 65.41 o 1 1 4 1382.92 1227.31 23.57 o 2 1 4 251.95 216.40 12.71 o 3 1 4 50.47 53.62 11.52 o 4 1 4 356.41 327.66 44.92 o -4 2 4 170.00 186.51 52.07 o -3 2 4 98.99 45.66 16.89 o -2 2 4 743.67 785.20 32.53 o -1 2 4 3.44 -1.89 7.34 o 0 2 4 252.89 295.28 10.76 o 1 2 4 1489.85 1539.25 25.65 o 2 2 4 35.59 30.47 8.70 o 3 2 4 36.63 29.94 16.06 o 4 2 4 469.17 413.15 40.91 o -4 3 4 0.79 -21.48 36.61 o -3 3 4 2977.97 3123.05 97.22 o -2 3 4 3067.68 3257.18 61.30 o -1 3 4 5476.72 5386.06 102.09 o 0 3 4 1302.22 1267.48 24.10 o 1 3 4 5834.64 5524.02 80.86 o 2 3 4 1641.41 1590.78 32.48 o 3 3 4 1241.48 1239.66 39.75 o 4 3 4 152.89 130.86 34.32 o -4 4 4 500.07 559.75 51.61 o -3 4 4 243.49 233.10 22.95 o -2 4 4 1610.68 1606.19 41.69 o -1 4 4 1141.46 1163.94 27.34 o 0 4 4 3025.65 3013.71 57.30 o 1 4 4 309.81 288.62 11.28 o 2 4 4 1611.25 1652.38 34.84 o 3 4 4 448.03 407.74 19.48 o 4 4 4 599.39 555.50 64.26 o -4 5 4 4.48 22.72 45.10 o -3 5 4 2.16 -22.13 18.60 o -2 5 4 53.86 57.52 9.97 o -1 5 4 177.63 196.30 12.58 o 0 5 4 61.56 72.57 6.98 o 1 5 4 147.21 194.64 13.61 o 2 5 4 100.26 85.06 13.69 o 3 5 4 0.03 -10.97 11.73 o 4 5 4 32.47 -16.62 42.91 o -4 6 4 548.20 631.03 59.95 o -3 6 4 8.76 -4.25 22.28 o -2 6 4 1818.97 1884.87 42.49 o -1 6 4 5.93 -1.43 8.35 o 0 6 4 2971.85 3042.64 54.59 o 1 6 4 1929.81 1994.60 44.93 o 2 6 4 1829.78 1732.52 56.62 o 3 6 4 935.39 914.88 31.18 o -4 7 4 28.53 11.38 42.95 o -3 7 4 1169.88 1212.55 52.67 o -2 7 4 120.47 107.51 13.81 o -1 7 4 4887.84 5112.06 103.71 o 0 7 4 1941.89 2011.06 38.81 o 1 7 4 3880.91 4041.40 90.35 o 2 7 4 475.15 468.04 29.12 o 3 7 4 514.82 382.13 25.62 o -3 8 4 14.83 -11.15 22.11 o -2 8 4 27.78 22.74 14.22 o -1 8 4 2.11 -6.99 8.58 o 0 8 4 19.97 4.79 10.64 o 1 8 4 7.21 13.80 18.24 o 2 8 4 277.07 220.10 27.26 o 3 8 4 193.22 165.31 22.16 o -3 9 4 441.57 409.35 31.45 o -2 9 4 75.04 69.84 22.37 o -1 9 4 1395.89 1434.90 37.41 o 0 9 4 43.06 61.37 10.51 o 1 9 4 85.75 75.92 9.45 o 2 9 4 820.17 880.35 49.80 o 3 9 4 519.85 446.63 48.64 o -3 10 4 172.78 141.02 52.38 o -2 10 4 1755.80 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