data_2239601 _cell_angle_alpha 90.000 _cell_angle_beta 113.846 _cell_angle_gamma 90.000 _cell_length_a 9.4456 _cell_length_b 5.4877 _cell_length_c 10.0341 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.7296 _[local]_cod_data_source_file tk5317Isup2.hkl _[local]_cod_data_source_block I _shelx_title 2,5-Dibromo-3,6-dimethoxy-2,5-cyclohexadiene-1,4-dione _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.87 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 1078.88 1273.46 26.09 o 4 0 0 13612.29 12670.16 339.39 o 6 0 0 1105.98 1059.57 17.62 o 8 0 0 1244.54 1231.89 57.11 o 10 0 0 1067.14 1032.34 41.21 o 1 1 0 3.99 11.80 7.51 o 2 1 0 11626.47 10774.28 463.53 o 3 1 0 1156.68 1353.33 24.15 o 4 1 0 917.98 923.78 16.23 o 5 1 0 94.36 121.82 6.84 o 6 1 0 1993.34 1937.54 44.93 o 7 1 0 188.84 178.85 6.43 o 8 1 0 602.41 610.91 12.93 o 9 1 0 21.18 24.22 9.18 o 10 1 0 504.44 495.16 12.04 o 11 1 0 69.17 73.06 9.42 o 0 2 0 11502.20 8549.94 347.62 o 1 2 0 1873.91 2186.35 54.11 o 2 2 0 29.87 33.06 6.24 o 3 2 0 43.70 61.63 6.76 o 4 2 0 4436.29 4390.71 117.59 o 5 2 0 605.40 629.37 13.40 o 6 2 0 347.61 339.81 9.59 o 7 2 0 17.50 20.16 6.28 o 8 2 0 725.20 692.64 17.98 o 9 2 0 275.49 274.75 10.58 o 10 2 0 302.26 293.09 8.94 o 11 2 0 1.64 12.26 8.63 o 1 3 0 764.72 840.16 8.47 o 2 3 0 4725.14 4726.27 155.31 o 3 3 0 3362.91 3574.50 77.75 o 4 3 0 813.03 793.59 15.03 o 5 3 0 13.97 20.26 6.52 o 6 3 0 2535.68 2420.20 66.31 o 7 3 0 1403.83 1404.07 23.22 o 8 3 0 1030.75 1013.06 26.55 o 9 3 0 6.60 10.83 7.29 o 10 3 0 199.83 206.29 9.13 o 0 4 0 344.06 345.10 19.37 o 1 4 0 1584.22 1696.04 30.41 o 2 4 0 7.57 10.96 6.31 o 3 4 0 584.39 616.65 15.11 o 4 4 0 909.64 909.50 19.23 o 5 4 0 1025.79 1028.81 23.02 o 6 4 0 133.95 144.14 9.07 o 7 4 0 15.34 20.73 7.86 o 8 4 0 219.92 220.07 9.24 o 9 4 0 404.00 407.16 11.78 o 10 4 0 36.21 39.80 9.30 o 1 5 0 534.61 585.03 13.18 o 2 5 0 134.49 143.64 6.34 o 3 5 0 954.75 1024.34 21.98 o 4 5 0 30.30 32.33 7.11 o 5 5 0 55.21 54.82 7.09 o 6 5 0 145.62 137.77 7.83 o 7 5 0 898.97 884.33 49.62 o 8 5 0 49.72 44.35 9.90 o 0 6 0 86.02 109.62 10.74 o 1 6 0 991.80 1043.10 24.27 o 2 6 0 0.29 7.66 8.00 o 3 6 0 616.17 630.06 12.43 o 4 6 0 52.80 66.31 8.09 o 5 6 0 869.47 878.21 19.50 o 6 6 0 13.53 18.28 9.30 o 7 6 0 4.77 -4.74 11.37 o 1 7 0 122.45 152.05 9.54 o 2 7 0 4.88 6.43 9.24 o 3 7 0 242.48 272.36 10.96 o 4 7 0 17.30 19.41 9.70 o -11 0 1 7.19 13.22 11.50 o -9 0 1 3819.30 3562.64 50.68 o -7 0 1 758.71 777.77 15.16 o -5 0 1 1711.46 1658.63 56.42 o -3 0 1 3739.07 4081.91 76.19 o -1 0 1 319.73 404.29 16.66 o 1 0 1 13568.86 12065.34 387.17 o 3 0 1 7.54 26.77 8.94 o 5 0 1 6062.04 6006.68 215.17 o 7 0 1 539.39 528.77 36.75 o 9 0 1 404.87 434.45 24.59 o 11 0 1 244.54 244.80 15.19 o -12 1 1 4.64 7.23 9.52 o -11 1 1 1110.15 1029.57 23.28 o -10 1 1 31.51 31.28 7.55 o -9 1 1 2.12 13.02 6.43 o -8 1 1 8.95 14.20 7.13 o -7 1 1 4311.10 4200.94 92.85 o -6 1 1 410.39 435.94 7.35 o -5 1 1 1355.24 1501.08 28.38 o -4 1 1 64.44 70.68 6.22 o -3 1 1 8173.12 7888.62 171.45 o -2 1 1 28.22 42.03 6.08 o -1 1 1 3882.83 4134.45 68.61 o 0 1 1 735.08 943.48 28.24 o 1 1 1 10421.39 10081.38 349.42 o 2 1 1 363.68 405.17 8.05 o 3 1 1 8575.05 8455.82 187.12 o 4 1 1 298.17 314.48 7.73 o 5 1 1 15.25 19.19 7.67 o 6 1 1 14.62 16.69 5.85 o 7 1 1 1884.46 1862.65 32.80 o 8 1 1 103.30 108.98 6.90 o 9 1 1 393.92 382.27 11.01 o 10 1 1 24.02 30.67 9.19 o 11 1 1 347.54 314.44 20.29 o -11 2 1 23.71 40.94 7.89 o -10 2 1 204.97 207.77 8.48 o -9 2 1 1757.45 1725.16 36.59 o -8 2 1 946.51 926.41 20.52 o -7 2 1 38.42 43.86 6.22 o -6 2 1 20.89 20.60 5.97 o -5 2 1 3817.15 3845.18 53.40 o -4 2 1 1742.35 1841.80 46.75 o -3 2 1 1311.27 1389.95 31.21 o -2 2 1 188.53 226.80 7.58 o -1 2 1 3038.22 3207.94 74.26 o 0 2 1 3538.96 3753.30 84.78 o 1 2 1 4552.88 4706.04 109.73 o 2 2 1 659.61 737.36 22.14 o 3 2 1 213.98 217.22 6.99 o 4 2 1 1819.57 1953.64 48.94 o 5 2 1 3557.77 3549.15 85.79 o 6 2 1 1810.41 1771.03 49.31 o 7 2 1 26.64 29.66 6.85 o 8 2 1 104.71 102.91 6.81 o 9 2 1 890.09 873.76 25.09 o 10 2 1 163.41 183.07 9.72 o 11 2 1 94.21 103.72 12.02 o -11 3 1 270.57 258.24 9.75 o -10 3 1 291.35 322.51 9.70 o -9 3 1 144.14 149.82 11.57 o -8 3 1 22.53 24.64 6.69 o -7 3 1 1360.67 1324.66 33.79 o -6 3 1 2268.58 2184.48 55.59 o -5 3 1 1202.75 1203.45 25.80 o -4 3 1 85.91 110.22 6.16 o -3 3 1 2548.25 2545.74 93.55 o -2 3 1 2528.16 2604.03 63.75 o -1 3 1 2827.27 2835.75 55.36 o 0 3 1 40.37 36.37 6.07 o 1 3 1 6.72 9.20 6.38 o 2 3 1 2116.55 2131.44 72.67 o 3 3 1 910.26 953.86 27.23 o 4 3 1 1130.50 1180.64 21.23 o 5 3 1 186.49 189.28 6.26 o 6 3 1 173.28 180.77 6.81 o 7 3 1 613.53 618.70 23.35 o 8 3 1 504.26 506.05 16.28 o 9 3 1 242.14 255.13 9.47 o 10 3 1 25.04 31.98 8.17 o -10 4 1 223.63 223.04 10.26 o -9 4 1 236.88 254.79 11.78 o -8 4 1 349.95 356.30 11.77 o -7 4 1 1.30 -1.19 6.99 o -6 4 1 177.14 175.37 6.76 o -5 4 1 1750.13 1695.55 47.95 o -4 4 1 1419.47 1435.64 42.44 o -3 4 1 374.71 381.16 9.21 o -2 4 1 60.10 63.97 6.35 o -1 4 1 983.66 1075.77 20.83 o 0 4 1 2613.87 2649.30 65.85 o 1 4 1 721.32 754.93 10.78 o 2 4 1 834.77 903.89 13.86 o 3 4 1 6.25 11.99 6.08 o 4 4 1 1634.56 1672.55 40.39 o 5 4 1 685.69 686.05 11.56 o 6 4 1 731.02 732.10 26.88 o 7 4 1 2.09 4.82 7.47 o 8 4 1 367.55 351.61 13.05 o 9 4 1 480.62 452.83 16.86 o -9 5 1 3.52 -0.48 11.58 o -8 5 1 181.24 167.43 14.16 o -7 5 1 91.76 80.53 9.59 o -6 5 1 1179.59 1159.94 40.25 o -5 5 1 10.16 19.58 6.53 o -4 5 1 13.44 16.90 6.69 o -3 5 1 371.80 390.48 7.57 o -2 5 1 3466.25 3530.17 61.67 o -1 5 1 77.98 74.94 6.35 o 0 5 1 371.53 390.85 11.77 o 1 5 1 22.84 29.08 6.11 o 2 5 1 2226.15 2297.40 35.01 o 3 5 1 12.04 12.84 6.81 o 4 5 1 412.03 419.34 10.96 o 5 5 1 11.15 13.51 6.79 o 6 5 1 508.22 497.03 22.48 o 7 5 1 104.71 115.77 8.74 o 8 5 1 365.98 397.78 18.53 o -7 6 1 7.06 10.90 9.94 o -6 6 1 57.49 63.35 8.55 o -5 6 1 1.04 15.49 8.39 o -4 6 1 846.90 859.41 19.23 o -3 6 1 19.04 21.03 6.99 o -2 6 1 332.11 351.51 9.44 o -1 6 1 0.64 7.14 8.85 o 0 6 1 1154.56 1284.12 15.72 o 1 6 1 18.54 20.98 7.44 o 2 6 1 746.61 766.79 12.99 o 3 6 1 5.15 13.37 7.77 o 4 6 1 584.13 622.86 9.25 o 5 6 1 6.25 7.95 8.15 o 6 6 1 253.87 248.15 10.95 o -4 7 1 24.35 31.82 10.53 o -3 7 1 21.25 30.28 9.27 o -2 7 1 875.21 902.87 27.37 o -1 7 1 4.72 19.72 9.85 o 0 7 1 38.26 41.17 9.42 o 1 7 1 3.27 16.63 9.86 o 2 7 1 633.45 635.19 17.24 o 3 7 1 4.08 7.41 8.91 o -12 0 2 319.53 316.84 27.92 o -10 0 2 382.15 387.00 16.43 o -8 0 2 2684.82 2542.58 58.61 o -6 0 2 377.77 381.66 9.05 o -4 0 2 7120.43 6944.93 167.08 o -2 0 2 2456.91 2716.39 39.36 o 0 0 2 1958.90 2208.77 180.06 o 2 0 2 2871.41 3156.24 101.10 o 4 0 2 3766.59 3704.42 131.70 o 6 0 2 3504.57 3316.24 210.08 o 8 0 2 179.25 185.82 11.89 o 10 0 2 830.35 799.71 191.12 o -12 1 2 357.27 342.80 20.43 o -11 1 2 34.53 41.43 8.81 o -10 1 2 864.54 837.80 9.09 o -9 1 2 38.92 39.69 7.06 o -8 1 2 501.28 485.74 11.16 o -7 1 2 593.22 653.78 10.44 o -6 1 2 5252.10 5022.50 150.06 o -5 1 2 500.66 575.22 9.26 o -4 1 2 2012.81 2162.79 49.05 o -3 1 2 1239.73 1332.80 26.13 o -2 1 2 6041.44 5419.20 93.95 o -1 1 2 611.90 732.91 11.34 o 0 1 2 13300.12 11722.56 495.57 o 1 1 2 1648.70 2063.02 58.70 o 2 1 2 5982.67 6324.06 206.77 o 3 1 2 342.76 361.03 9.44 o 4 1 2 5236.09 4948.40 135.54 o 5 1 2 75.97 93.50 7.34 o 6 1 2 1245.64 1237.28 25.38 o 7 1 2 406.81 395.53 16.93 o 8 1 2 1744.39 1703.06 49.05 o 9 1 2 91.09 99.93 8.91 o 10 1 2 1.80 -1.63 8.88 o -12 2 2 233.40 234.97 11.32 o -11 2 2 36.75 41.08 8.93 o -10 2 2 233.18 251.19 10.16 o -9 2 2 294.76 299.19 7.45 o -8 2 2 1953.52 1986.42 35.17 o -7 2 2 1037.00 1000.26 18.79 o -6 2 2 59.97 66.09 6.06 o -5 2 2 707.73 705.47 17.92 o -4 2 2 6406.64 5782.94 86.51 o -3 2 2 4390.83 4361.90 65.91 o -2 2 2 615.93 633.04 12.33 o -1 2 2 27.91 45.63 6.32 o 0 2 2 5818.32 5835.06 130.05 o 1 2 2 69.32 67.48 6.28 o 2 2 2 3478.16 3646.55 66.23 o 3 2 2 13.67 15.97 6.09 o 4 2 2 1355.98 1419.55 29.96 o 5 2 2 298.19 283.51 9.88 o 6 2 2 2887.86 2764.08 85.63 o 7 2 2 434.01 435.39 12.63 o 8 2 2 53.87 57.68 7.86 o 9 2 2 62.44 61.73 7.83 o 10 2 2 829.71 841.11 17.92 o -11 3 2 195.20 192.70 9.34 o -10 3 2 193.74 195.37 8.00 o -9 3 2 25.93 33.88 7.12 o -8 3 2 5.51 14.34 6.07 o -7 3 2 847.07 848.05 18.84 o -6 3 2 717.45 716.84 18.87 o -5 3 2 1490.63 1506.37 19.09 o -4 3 2 9.58 11.05 5.40 o -3 3 2 613.95 602.64 16.16 o -2 3 2 3155.04 3032.48 68.56 o -1 3 2 2363.49 2415.37 57.06 o 0 3 2 656.49 672.02 14.26 o 1 3 2 367.52 423.81 8.50 o 2 3 2 2052.48 2095.31 44.59 o 3 3 2 1537.41 1607.48 29.16 o 4 3 2 1141.03 1089.76 27.83 o 5 3 2 2.41 4.37 7.10 o 6 3 2 147.86 151.56 7.05 o 7 3 2 603.68 599.71 22.73 o 8 3 2 380.36 365.94 12.28 o 9 3 2 163.30 169.63 9.86 o -10 4 2 12.45 23.84 10.50 o -9 4 2 974.46 968.32 28.57 o -8 4 2 410.18 415.41 10.09 o -7 4 2 426.75 428.39 10.72 o -6 4 2 53.64 50.99 6.89 o -5 4 2 2056.17 2032.85 64.93 o -4 4 2 1106.08 1091.28 30.36 o -3 4 2 1769.80 1815.75 28.22 o -2 4 2 73.23 91.38 6.04 o -1 4 2 960.92 996.51 22.29 o 0 4 2 1375.17 1451.85 23.71 o 1 4 2 2187.57 2213.13 42.12 o 2 4 2 902.82 951.13 19.42 o 3 4 2 2.25 11.16 7.05 o 4 4 2 7.07 19.61 8.05 o 5 4 2 1248.13 1188.49 26.76 o 6 4 2 443.31 440.72 13.12 o 7 4 2 219.75 238.33 9.17 o 8 4 2 0.50 16.74 8.40 o 9 4 2 221.50 212.12 10.68 o -9 5 2 180.91 167.30 10.14 o -8 5 2 11.04 7.55 7.57 o -7 5 2 504.66 500.72 18.92 o -6 5 2 83.96 92.13 6.51 o -5 5 2 677.19 665.88 23.92 o -4 5 2 22.49 28.54 6.27 o -3 5 2 276.77 282.66 8.27 o -2 5 2 576.15 594.41 9.70 o -1 5 2 2449.33 2470.78 53.49 o 0 5 2 28.99 33.09 6.85 o 1 5 2 0.59 7.79 7.05 o 2 5 2 369.96 364.38 7.62 o 3 5 2 2020.12 2025.74 31.82 o 4 5 2 160.36 166.28 7.98 o 5 5 2 70.23 73.53 7.78 o 6 5 2 40.07 32.03 9.89 o 7 5 2 232.44 230.09 18.43 o -7 6 2 178.35 180.04 9.75 o -6 6 2 0.87 3.76 9.03 o -5 6 2 611.13 621.57 13.75 o -4 6 2 1.54 5.78 8.06 o -3 6 2 375.03 397.67 12.79 o -2 6 2 0.28 5.58 7.02 o -1 6 2 343.61 376.07 8.29 o 0 6 2 0.45 9.52 8.07 o 1 6 2 1087.16 1114.74 30.36 o 2 6 2 0.02 9.64 7.29 o 3 6 2 6.72 13.97 8.42 o 4 6 2 2.30 9.28 8.92 o 5 6 2 442.07 426.09 19.20 o 6 6 2 7.16 13.51 10.25 o -4 7 2 0.12 3.15 8.96 o -3 7 2 231.66 226.70 9.94 o -2 7 2 56.40 66.12 9.50 o -1 7 2 799.72 835.49 18.96 o 0 7 2 0.46 4.02 8.76 o 1 7 2 26.08 28.87 9.53 o 2 7 2 20.90 32.90 10.95 o 3 7 2 694.60 686.72 20.67 o -11 0 3 596.52 532.15 33.33 o -9 0 3 1098.89 1106.50 39.06 o -7 0 3 3128.95 3084.32 83.43 o -5 0 3 4444.82 4501.28 77.54 o -3 0 3 19562.73 15103.30 369.56 o -1 0 3 159.08 158.30 11.69 o 1 0 3 13929.99 12426.06 926.11 o 3 0 3 664.36 652.93 15.53 o 5 0 3 2652.57 2541.28 71.84 o 7 0 3 276.11 294.89 25.33 o 9 0 3 369.95 356.64 23.96 o -12 1 3 18.77 29.27 9.11 o -11 1 3 808.64 843.13 25.29 o -10 1 3 164.83 162.09 8.07 o -9 1 3 1289.43 1234.66 40.25 o -8 1 3 2.29 5.60 5.93 o -7 1 3 2652.53 2610.58 45.02 o -6 1 3 613.93 613.18 11.48 o -5 1 3 3602.12 3338.67 92.58 o -4 1 3 672.85 783.34 15.28 o -3 1 3 2518.31 2541.85 62.02 o -2 1 3 2091.48 2221.45 49.57 o -1 1 3 10070.85 8696.65 264.82 o 0 1 3 3815.18 4242.61 174.75 o 1 1 3 651.48 798.96 21.77 o 2 1 3 24.01 39.35 7.14 o 3 1 3 4047.97 3937.10 101.78 o 4 1 3 388.83 419.98 13.75 o 5 1 3 594.41 588.06 11.03 o 6 1 3 43.20 46.15 6.92 o 7 1 3 1506.67 1507.25 39.44 o 8 1 3 186.28 191.56 8.20 o 9 1 3 336.98 354.91 13.83 o 10 1 3 45.48 44.06 10.24 o -12 2 3 38.81 44.34 8.74 o -11 2 3 219.61 220.17 8.52 o -10 2 3 1.88 15.48 6.73 o -9 2 3 843.93 862.85 11.57 o -8 2 3 11.08 12.54 6.72 o -7 2 3 2564.14 2537.46 73.09 o -6 2 3 6.40 16.90 6.27 o -5 2 3 916.95 873.98 18.32 o -4 2 3 1094.74 1100.10 19.32 o -3 2 3 9156.93 7810.71 168.05 o -2 2 3 549.09 602.58 13.15 o -1 2 3 212.68 230.86 6.87 o 0 2 3 1091.97 1198.96 30.66 o 1 2 3 6917.10 6670.37 193.85 o 2 2 3 107.79 94.10 6.38 o 3 2 3 102.78 119.57 8.56 o 4 2 3 83.06 80.08 6.06 o 5 2 3 1506.59 1456.45 26.85 o 6 2 3 44.16 44.31 6.78 o 7 2 3 432.20 416.68 11.33 o 8 2 3 4.78 10.09 7.77 o 9 2 3 76.97 83.69 8.92 o -11 3 3 465.45 485.00 10.22 o -10 3 3 455.74 460.15 10.77 o -9 3 3 405.66 413.28 7.90 o -8 3 3 11.10 21.01 6.75 o -7 3 3 655.25 658.45 11.60 o -6 3 3 1233.42 1220.54 18.38 o -5 3 3 2334.20 2192.47 30.62 o -4 3 3 284.26 273.73 7.23 o -3 3 3 185.85 191.87 5.88 o -2 3 3 2023.29 2047.13 41.15 o -1 3 3 3103.86 2950.73 65.74 o 0 3 3 2584.30 2623.48 57.28 o 1 3 3 93.40 111.33 6.76 o 2 3 3 72.58 67.00 6.45 o 3 3 3 2261.13 2283.86 50.49 o 4 3 3 1110.31 1116.33 33.31 o 5 3 3 292.30 285.67 8.57 o 6 3 3 0.20 0.90 7.62 o 7 3 3 354.88 344.25 17.68 o 8 3 3 600.41 582.25 21.45 o 9 3 3 211.48 214.72 9.83 o -10 4 3 13.38 20.57 9.19 o -9 4 3 160.52 163.39 8.04 o -8 4 3 1094.37 1094.15 31.04 o -7 4 3 430.48 431.28 8.63 o -6 4 3 238.05 218.06 7.69 o -5 4 3 15.44 12.95 6.01 o -4 4 3 2133.48 2059.75 35.29 o -3 4 3 855.76 844.55 15.09 o -2 4 3 1673.82 1630.39 37.13 o -1 4 3 344.63 337.89 11.85 o 0 4 3 1226.10 1278.23 27.46 o 1 4 3 992.99 993.31 10.95 o 2 4 3 2099.41 2117.67 37.79 o 3 4 3 101.07 104.75 6.67 o 4 4 3 115.82 115.18 7.63 o 5 4 3 298.63 298.90 8.80 o 6 4 3 1054.76 1036.26 24.24 o 7 4 3 90.62 101.02 8.99 o 8 4 3 44.85 43.79 9.17 o -9 5 3 45.63 58.89 8.57 o -8 5 3 25.78 33.36 7.75 o -7 5 3 100.40 114.64 8.60 o -6 5 3 912.58 922.05 36.03 o -5 5 3 413.14 415.55 10.56 o -4 5 3 28.58 33.90 6.80 o -3 5 3 5.43 1.57 6.34 o -2 5 3 372.51 387.27 9.91 o -1 5 3 409.20 429.50 6.93 o 0 5 3 492.71 496.93 8.05 o 1 5 3 4.99 23.19 7.35 o 2 5 3 198.68 209.22 7.15 o 3 5 3 264.74 266.49 9.21 o 4 5 3 1299.15 1331.24 32.82 o 5 5 3 96.06 88.59 8.98 o 6 5 3 23.97 21.46 8.41 o 7 5 3 3.47 8.76 11.07 o -7 6 3 0.33 3.38 9.19 o -6 6 3 64.75 68.10 8.96 o -5 6 3 16.77 28.55 7.72 o -4 6 3 696.57 711.55 15.92 o -3 6 3 0.11 5.07 7.13 o -2 6 3 347.36 346.38 8.38 o -1 6 3 21.91 30.18 7.49 o 0 6 3 449.89 456.12 10.76 o 1 6 3 10.56 22.05 7.73 o 2 6 3 837.60 863.93 13.77 o 3 6 3 3.38 9.82 9.27 o 4 6 3 94.24 95.28 8.91 o 5 6 3 10.53 7.54 10.01 o -4 7 3 49.71 48.09 8.49 o -3 7 3 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