data_2240929 _cell_angle_alpha 90.000 _cell_angle_beta 123.750 _cell_angle_gamma 90.000 _cell_length_a 27.9079 _cell_length_b 3.8540 _cell_length_c 19.1450 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7705 _cod_data_source_file zl2634Isup2.hkl _cod_data_source_block I _shelx_title ' 8-Boromo-4-oxo-4H-chromene-3-carbaldehyde' _shelx_refln_list_code 4 _shelx_f_calc_maximum 392.20 _shelx_f_squared_multiplier 1.000 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' 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 0 0 867.40 963.58 52.15 o 6 0 0 48162.51 52610.84 1016.12 o 8 0 0 24792.66 27562.24 610.24 o 10 0 0 22156.07 22851.85 610.82 o 12 0 0 67300.38 74122.50 483.70 o 14 0 0 32168.02 32885.37 529.15 o 16 0 0 17604.36 17160.48 230.47 o 18 0 0 15355.44 16110.23 333.21 o 20 0 0 9407.35 9164.60 284.13 o 22 0 0 9909.53 9857.47 322.86 o 24 0 0 1234.45 1453.62 159.51 o 26 0 0 5208.80 4745.45 281.83 o 28 0 0 1986.19 1815.97 210.51 o 30 0 0 4425.03 4235.09 356.60 o 1 1 0 6360.90 7302.48 147.17 o 3 1 0 2613.65 2826.95 55.81 o 5 1 0 4068.28 4484.36 69.77 o 7 1 0 6732.16 7329.93 166.64 o 9 1 0 3206.85 3512.51 81.06 o 11 1 0 9174.22 10140.25 127.27 o 13 1 0 5.83 -40.66 62.64 o 15 1 0 5.52 56.77 62.36 o 17 1 0 19.69 42.56 103.91 o 19 1 0 1675.06 1449.79 136.50 o 21 1 0 274.65 197.47 175.23 o 23 1 0 960.31 904.15 143.41 o 25 1 0 98.87 -138.81 168.71 o 27 1 0 160.56 134.20 245.40 o 29 1 0 21.40 237.35 254.99 o 0 2 0 13760.67 14628.71 180.85 o 2 2 0 41055.54 41222.52 1470.43 o 4 2 0 36028.61 38094.48 682.60 o 6 2 0 25542.82 27481.46 397.22 o 8 2 0 19970.14 21010.78 192.51 o 10 2 0 32208.95 33561.80 298.17 o 12 2 0 17934.73 18798.53 348.16 o 14 2 0 12767.27 13439.95 321.71 o 16 2 0 11660.51 12556.12 327.46 o 18 2 0 5513.45 5983.96 262.66 o 20 2 0 9316.84 9582.55 335.13 o 22 2 0 7514.00 7130.07 316.72 o 24 2 0 4128.05 4200.20 273.01 o 26 2 0 2867.66 2855.86 209.36 o 1 3 0 523.78 607.75 87.81 o 3 3 0 0.59 32.98 80.91 o 5 3 0 20.77 41.79 116.57 o 7 3 0 3.12 -122.32 125.00 o 9 3 0 65.16 67.87 129.22 o 11 3 0 14.09 -136.89 136.89 o 13 3 0 212.78 -100.08 151.46 o 15 3 0 3.53 89.72 164.11 o 17 3 0 20.59 -96.63 184.82 o 19 3 0 123.36 -97.01 184.05 o 21 3 0 57.56 -124.23 225.46 o 23 3 0 129.81 124.62 236.97 o 0 4 0 4936.96 5426.44 304.45 o 2 4 0 8563.02 9523.11 338.58 o 4 4 0 9105.53 10600.58 358.90 o 6 4 0 8762.33 8656.92 340.88 o 8 4 0 8851.65 9076.79 357.75 o 10 4 0 6867.84 7207.14 360.43 o 12 4 0 6810.06 7004.30 358.90 o 14 4 0 3891.49 4359.33 311.74 o 16 4 0 1562.62 1707.84 183.28 o 18 4 0 3822.28 4143.45 320.17 o -29 1 1 7905.74 7488.20 378.84 o -27 1 1 7695.62 7597.86 324.01 o -25 1 1 15184.87 14971.03 424.47 o -23 1 1 9592.94 9266.21 336.28 o -21 1 1 8708.69 9379.33 318.64 o -19 1 1 20455.01 21425.09 414.88 o -17 1 1 18150.46 19354.90 361.97 o -15 1 1 16402.04 17358.86 312.22 o -13 1 1 9978.93 10122.77 133.18 o -11 1 1 26012.06 28396.40 204.70 o -9 1 1 46688.52 51538.05 353.62 o -7 1 1 36576.36 38682.07 233.99 o -5 1 1 12884.17 13631.54 107.65 o -3 1 1 36013.84 40079.90 236.71 o -1 1 1 292.96 303.26 42.20 o 1 1 1 12733.72 13307.40 499.04 o 3 1 1 45265.17 49976.70 432.61 o 5 1 1 6602.28 7098.75 127.49 o 7 1 1 6028.86 5891.43 89.63 o 9 1 1 4262.52 4805.67 90.80 o 11 1 1 115.93 154.32 46.77 o 13 1 1 676.47 676.27 49.23 o 15 1 1 661.91 883.83 105.83 o 17 1 1 0.37 114.27 105.06 o 19 1 1 17.98 -164.11 166.03 o 21 1 1 1159.64 949.40 144.56 o 23 1 1 4.86 -116.57 189.80 o 25 1 1 460.64 707.83 130.75 o 27 1 1 757.79 857.37 184.43 o -28 2 1 441.20 713.58 183.67 o -26 2 1 21.62 -95.86 231.98 o -24 2 1 271.65 171.40 151.84 o -22 2 1 576.30 472.01 148.39 o -20 2 1 938.41 766.11 133.05 o -18 2 1 36.90 -91.64 150.31 o -16 2 1 137.02 -65.57 144.56 o -14 2 1 179.55 322.47 90.49 o -12 2 1 16.45 -75.05 75.05 o -10 2 1 262.14 253.76 45.21 o -8 2 1 1613.43 1742.83 81.46 o -6 2 1 797.90 770.06 44.56 o -4 2 1 403.88 483.03 44.20 o -2 2 1 1969.00 2039.93 74.49 o 0 2 1 36.85 19.53 45.81 o 2 2 1 161.37 111.52 90.90 o 4 2 1 1281.04 1365.69 63.19 o 6 2 1 859.69 957.31 48.09 o 8 2 1 830.40 856.92 59.39 o 10 2 1 78.81 18.36 67.70 o 12 2 1 15.01 -110.81 128.07 o 14 2 1 163.99 13.80 145.71 o 16 2 1 2.55 -72.09 141.87 o 18 2 1 246.04 -38.73 176.00 o 20 2 1 19.18 -85.12 178.68 o 22 2 1 64.13 216.64 162.20 o 24 2 1 30.43 -102.00 173.31 o 26 2 1 51.69 191.72 250.00 o -23 3 1 4113.28 3667.60 313.65 o -21 3 1 10665.02 10816.46 385.74 o -19 3 1 8168.57 8931.85 343.95 o -17 3 1 9990.36 10206.79 357.75 o -15 3 1 9598.00 10257.02 337.04 o -13 3 1 7694.30 7344.41 279.14 o -11 3 1 5033.66 5409.95 243.10 o -9 3 1 9280.85 9855.56 294.10 o -7 3 1 5844.48 6686.04 238.12 o -5 3 1 14141.47 15017.81 335.51 o -3 3 1 4365.80 4850.90 203.99 o -1 3 1 7744.38 8183.38 255.75 o 1 3 1 4961.48 5624.68 220.09 o 3 3 1 5037.65 5599.37 219.71 o 5 3 1 1782.90 1788.36 159.51 o 7 3 1 1266.02 1266.12 110.43 o 9 3 1 1217.98 1306.76 111.96 o 11 3 1 663.70 616.95 110.05 o 13 3 1 106.98 152.61 162.20 o 15 3 1 112.48 93.56 171.78 o 17 3 1 598.65 471.25 124.23 o 19 3 1 151.70 247.32 173.31 o 21 3 1 5.46 -241.95 241.95 o 23 3 1 626.12 338.58 275.31 o -18 4 1 69.68 -24.16 229.68 o -16 4 1 808.53 829.76 164.11 o -14 4 1 265.09 124.62 235.05 o -12 4 1 6.60 171.40 406.45 o -10 4 1 200.97 -230.83 230.83 o -8 4 1 211.48 315.57 149.16 o -6 4 1 93.91 -6.52 182.90 o -4 4 1 92.69 93.94 178.30 o -2 4 1 933.76 1219.72 139.19 o 0 4 1 55.75 171.39 84.45 o 2 4 1 38.63 -95.86 171.78 o 4 4 1 10.00 2.30 180.98 o 6 4 1 0.21 62.88 215.11 o 8 4 1 737.03 602.00 166.03 o 10 4 1 669.56 1385.37 285.28 o 12 4 1 23.21 -199.39 233.51 o 14 4 1 56.57 -73.24 208.59 o 16 4 1 0.36 185.97 146.86 o -30 0 2 675.03 597.40 195.94 o -28 0 2 3791.52 4016.92 269.94 o -26 0 2 2880.15 2887.30 256.90 o -24 0 2 494.80 541.03 132.67 o -22 0 2 1025.98 1090.12 108.90 o -20 0 2 22.04 66.34 112.73 o -18 0 2 3767.47 3956.27 136.63 o -16 0 2 286.37 212.15 79.76 o -14 0 2 564.89 61.67 350.66 o -12 0 2 25.58 -125.38 125.38 o -10 0 2 2798.66 3435.56 83.40 o -8 0 2 28206.61 30946.44 996.37 o -6 0 2 5743.18 6306.05 107.36 o -4 0 2 30903.32 34408.37 380.76 o 0 0 2 239.16 220.79 16.10 o 2 0 2 9678.89 9204.86 116.57 o 4 0 2 2943.55 2839.03 128.26 o 6 0 2 39822.41 40656.14 458.35 o 8 0 2 63758.41 67094.84 2509.04 o 10 0 2 18374.21 20207.13 616.00 o 12 0 2 619.65 506.45 53.43 o 14 0 2 19812.05 20327.51 243.29 o 16 0 2 12449.29 12745.54 297.55 o 18 0 2 14491.77 15431.54 345.10 o 20 0 2 2083.27 1952.86 193.25 o 22 0 2 13619.12 12978.29 388.42 o 24 0 2 17616.56 16604.87 450.54 o 26 0 2 6299.90 6756.60 378.07 o 28 0 2 5350.93 5696.00 373.85 o -31 1 2 260.54 735.44 189.04 o -29 1 2 100.99 123.47 246.17 o -27 1 2 160.92 -58.67 184.82 o -25 1 2 280.28 313.27 137.65 o -23 1 2 429.23 374.62 128.07 o -21 1 2 46.71 164.11 153.76 o -19 1 2 158.72 347.01 104.68 o -17 1 2 914.07 922.09 78.34 o -15 1 2 2.88 -6.40 46.63 o -13 1 2 160.15 178.74 38.87 o -11 1 2 617.92 770.31 39.51 o -9 1 2 2067.14 2435.58 91.45 o -7 1 2 157.27 198.57 38.13 o -5 1 2 18.39 11.72 34.35 o -3 1 2 18658.04 20521.53 221.20 o -1 1 2 0.04 32.72 32.06 o 1 1 2 80577.45 79869.58 2241.68 o 3 1 2 9707.97 10436.33 187.57 o 5 1 2 1956.33 2141.37 60.08 o 7 1 2 97.69 11.00 431.94 o 9 1 2 928.41 1089.86 56.91 o 11 1 2 1826.47 1930.65 117.77 o 13 1 2 1942.06 2112.03 87.19 o 15 1 2 195.64 316.72 102.38 o 17 1 2 8.96 116.18 163.73 o 19 1 2 30.03 157.98 125.77 o 21 1 2 54.37 -75.92 190.57 o 23 1 2 26.96 -57.13 166.03 o 25 1 2 603.15 404.53 135.35 o 27 1 2 43.05 -134.97 258.06 o -28 2 2 742.40 259.59 196.32 o -26 2 2 1940.89 2125.79 160.66 o -24 2 2 2682.92 2901.87 231.98 o -22 2 2 846.26 798.71 131.52 o -20 2 2 217.92 210.51 116.57 o -18 2 2 27.57 264.96 100.46 o -16 2 2 541.79 482.37 103.53 o -14 2 2 460.10 444.02 93.56 o -12 2 2 70.34 135.72 56.15 o -10 2 2 6677.98 7480.14 124.63 o -8 2 2 155.92 202.86 44.39 o -6 2 2 135.37 135.68 39.55 o -4 2 2 4040.19 4157.20 94.66 o -2 2 2 2632.40 2434.46 115.14 o 0 2 2 1801.48 1700.58 63.18 o 2 2 2 20594.87 20483.66 999.69 o 4 2 2 11791.78 11642.93 373.67 o 6 2 2 3009.29 2985.07 90.53 o 8 2 2 6985.08 7561.59 168.32 o 10 2 2 6374.17 7036.89 228.91 o 12 2 2 13168.75 13124.77 322.47 o 14 2 2 8761.17 9211.76 293.33 o 16 2 2 11920.38 12556.13 340.88 o 18 2 2 7297.37 7218.26 314.42 o 20 2 2 8178.73 8019.65 334.36 o 22 2 2 4709.19 4983.57 286.43 o 24 2 2 4102.83 4507.72 327.07 o -25 3 2 247.79 329.37 162.58 o -23 3 2 699.40 355.83 248.09 o -21 3 2 211.67 259.97 131.14 o -19 3 2 149.07 -164.11 169.10 o -17 3 2 305.07 262.27 130.37 o -15 3 2 839.16 943.26 133.05 o -13 3 2 55.64 116.95 124.23 o -11 3 2 199.78 268.79 94.33 o -9 3 2 11.51 116.57 123.47 o -7 3 2 23.43 -5.75 118.10 o -5 3 2 111.24 328.99 80.91 o -3 3 2 53.20 125.77 107.36 o -1 3 2 173.70 107.75 81.67 o 1 3 2 1.49 -42.95 116.57 o 3 3 2 190.22 321.32 88.19 o 5 3 2 0.70 141.87 116.95 o 7 3 2 270.45 257.29 90.88 o 9 3 2 609.15 707.06 107.36 o 11 3 2 17.37 -99.31 137.27 o 13 3 2 33.48 -9.20 169.10 o 15 3 2 76.14 -138.42 185.97 o 17 3 2 77.75 -85.51 174.85 o 19 3 2 209.15 426.39 131.52 o 21 3 2 35.06 -231.60 231.60 o -18 4 2 62.33 -132.67 220.48 o -16 4 2 11.24 -29.14 204.76 o -14 4 2 6.99 -83.97 235.43 o -12 4 2 18.57 455.14 356.98 o -10 4 2 30.51 -201.31 201.31 o -8 4 2 452.07 431.37 150.31 o -6 4 2 860.69 617.34 147.62 o -4 4 2 22.02 -130.75 182.90 o -2 4 2 502.54 562.89 128.84 o 0 4 2 3333.20 3048.24 171.95 o 2 4 2 1921.81 1855.08 151.08 o 4 4 2 4215.02 4078.27 285.28 o 6 4 2 3890.22 4074.82 282.21 o 8 4 2 192.01 602.77 156.06 o 10 4 2 1231.36 1584.76 187.89 o 12 4 2 4780.94 5048.75 313.65 o 14 4 2 3823.07 4058.33 301.77 o 16 4 2 4093.75 4048.74 318.26 o -31 1 3 2113.98 2227.40 204.37 o -29 1 3 1425.70 1388.05 157.59 o -27 1 3 2813.44 2841.29 223.16 o -25 1 3 2669.09 3051.80 245.02 o -23 1 3 3421.16 3366.99 233.51 o -21 1 3 4312.39 3630.03 224.70 o -19 1 3 14910.23 15334.91 346.25 o -17 1 3 16827.17 17205.82 186.37 o -15 1 3 22935.27 23367.60 310.81 o -13 1 3 23102.52 25129.79 191.61 o -11 1 3 28991.86 31191.05 241.34 o -9 1 3 18746.28 20785.70 317.63 o -7 1 3 28914.95 30609.40 204.54 o -5 1 3 24739.17 25512.55 177.75 o -3 1 3 76026.97 74959.36 2208.76 o -1 1 3 153822.34 133716.81 1266.23 o 1 1 3 31922.06 29280.46 549.44 o 3 1 3 18745.03 18128.27 135.33 o 5 1 3 35389.20 36473.71 326.21 o 7 1 3 29082.72 29301.98 316.39 o 9 1 3 27854.66 28868.92 212.15 o 11 1 3 42677.87 44608.52 397.45 o 13 1 3 18082.45 18819.23 356.60 o 15 1 3 13597.67 14290.04 343.95 o 17 1 3 11953.75 11998.60 349.70 o 19 1 3 15244.12 15372.88 392.64 o 21 1 3 7885.03 8093.65 328.61 o 23 1 3 3504.34 3594.37 248.47 o 25 1 3 4363.51 4273.06 331.29 o -28 2 3 90.31 -244.25 244.25 o -26 2 3 34.80 128.84 170.63 o -24 2 3 5424.29 5053.35 293.71 o -22 2 3 2.00 40.64 165.65 o -20 2 3 1902.09 1785.30 134.97 o -18 2 3 33.35 -46.01 144.17 o -16 2 3 146.54 224.31 93.18 o -14 2 3 622.74 744.26 96.63 o -12 2 3 285.69 380.88 48.22 o -10 2 3 1426.04 1471.53 79.00 o -8 2 3 1215.47 1308.70 62.03 o -6 2 3 67.72 72.02 55.48 o -4 2 3 740.80 697.25 44.81 o -2 2 3 441.32 435.97 43.31 o 0 2 3 20022.84 18779.11 428.59 o 2 2 3 5.57 42.79 70.89 o 4 2 3 4030.78 4387.38 113.98 o 6 2 3 483.26 539.39 46.53 o 8 2 3 12.43 -58.24 67.20 o 10 2 3 351.72 430.60 94.71 o 12 2 3 966.88 1187.90 115.80 o 14 2 3 79.69 -100.08 151.08 o 16 2 3 18.86 138.81 160.28 o 18 2 3 243.44 302.53 126.92 o 20 2 3 254.27 262.27 176.38 o 22 2 3 36.70 -187.12 187.12 o 24 2 3 298.45 382.29 175.62 o -25 3 3 4803.40 4350.13 327.07 o -23 3 3 5125.13 5162.64 320.94 o -21 3 3 3517.21 3352.03 254.60 o -19 3 3 1466.55 1513.05 149.93 o -17 3 3 3920.20 3835.93 248.85 o -15 3 3 4938.17 5572.15 253.45 o -13 3 3 17163.16 18507.88 409.51 o -11 3 3 8269.22 9362.45 289.88 o -9 3 3 12400.12 13163.49 325.54 o -7 3 3 17356.45 18754.81 370.79 o -5 3 3 24368.88 26187.03 433.29 o -3 3 3 14510.41 15150.86 330.91 o -1 3 3 4916.91 4291.46 196.70 o 1 3 3 13903.88 13492.49 323.24 o 3 3 3 18848.86 19863.72 392.64 o 5 3 3 17455.45 17518.61 380.76 o 7 3 3 18143.57 19225.29 408.75 o 9 3 3 22201.96 23650.19 461.66 o 11 3 3 3788.29 3666.45 229.68 o 13 3 3 7388.34 7358.98 309.82 o 15 3 3 6454.78 6955.60 310.59 o 17 3 3 6872.68 5950.22 319.41 o 19 3 3 5847.25 5732.04 348.55 o 21 3 3 5258.44 5316.78 348.55 o -20 4 3 4.10 1.15 225.85 o -18 4 3 154.25 96.24 223.16 o -16 4 3 45.95 93.18 187.12 o -14 4 3 38.81 -180.98 233.13 o -12 4 3 2.02 246.94 225.08 o -10 4 3 266.52 344.33 151.46 o -8 4 3 9.05 71.70 209.74 o -6 4 3 395.17 353.92 135.35 o -4 4 3 21.05 -166.03 170.25 o -2 4 3 6.85 -35.66 159.51 o 0 4 3 3.64 102.73 121.45 o 2 4 3 6.32 -78.61 179.45 o 4 4 3 34.04 25.69 208.97 o 6 4 3 2174.10 2079.39 192.10 o 8 4 3 154.58 145.71 391.11 o 10 4 3 408.19 521.48 168.71 o 12 4 3 14.12 182.52 205.52 o 14 4 3 1.40 -168.71 231.60 o -32 0 4 3358.57 3087.08 231.98 o -30 0 4 6259.31 6492.41 319.79 o -28 0 4 11496.15 11240.54 384.97 o -26 0 4 18971.00 18450.75 438.27 o 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