# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sulf, 2cl-5sulfo-benzald, 123k, 0.48, 0.35, 0.08, colourless' _shelx_refln_list_code 4 _shelx_F_calc_maximum 227.03 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.7702 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 6.4750 _cell_length_b 24.7260 _cell_length_c 7.3570 _cell_angle_alpha 90.000 _cell_angle_beta 93.213 _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 1 -9 23.41 58.23 42.17 o -1 1 -9 245.13 155.54 36.25 o 1 1 -9 153.75 103.96 47.03 o 2 1 -9 268.13 303.70 30.73 o 3 1 -9 47.69 35.76 24.49 o -2 2 -9 201.29 175.33 52.06 o -1 2 -9 58.21 34.71 33.90 o 1 2 -9 31.21 65.85 34.22 o 2 2 -9 53.02 133.64 30.98 o 3 2 -9 245.24 231.28 31.14 o -2 3 -9 361.93 433.37 40.30 o -1 3 -9 741.54 759.85 75.34 o 1 3 -9 154.72 190.73 54.25 o 2 3 -9 381.77 379.44 34.38 o 3 3 -9 155.63 161.30 35.44 o -2 4 -9 2.87 2.43 34.14 o -1 4 -9 387.10 366.22 41.44 o 1 4 -9 471.57 483.32 35.03 o 2 4 -9 42.12 39.57 26.92 o 3 4 -9 128.29 207.60 33.65 o -2 5 -9 45.64 -33.09 34.06 o -1 5 -9 11.03 46.30 27.49 o 1 5 -9 94.59 108.67 28.46 o 2 5 -9 167.70 232.09 31.22 o -1 6 -9 653.54 678.92 65.28 o 0 6 -9 46.37 76.39 38.84 o 1 6 -9 34.28 37.14 30.90 o 2 6 -9 25.31 68.20 27.73 o -1 7 -9 360.54 412.28 67.06 o 0 7 -9 336.06 359.73 66.98 o 1 7 -9 649.14 713.47 44.12 o 2 7 -9 105.17 150.67 41.93 o -1 8 -9 94.08 43.63 28.22 o 0 8 -9 166.38 98.77 43.55 o 1 8 -9 107.60 118.97 32.92 o 2 8 -9 65.06 60.90 28.46 o -1 9 -9 26.29 25.14 30.82 o 0 9 -9 54.66 98.77 57.74 o 1 9 -9 506.90 513.81 40.06 o 0 10 -9 25.76 -28.38 41.28 o 1 10 -9 51.98 96.50 34.71 o 1 0 -8 47.19 63.09 19.46 o 2 0 -8 981.44 1044.66 46.06 o 3 0 -8 2056.98 1890.88 71.85 o 4 0 -8 1406.16 1328.65 62.28 o -3 1 -8 164.22 76.39 31.87 o -2 1 -8 48.20 22.63 20.27 o -1 1 -8 50.40 78.42 17.68 o 0 1 -8 194.38 157.00 37.14 o 1 1 -8 214.13 226.09 21.41 o 2 1 -8 70.52 83.53 19.30 o 3 1 -8 86.94 61.79 26.84 o 4 1 -8 322.76 359.73 57.25 o -3 2 -8 530.27 532.06 48.58 o -2 2 -8 34.08 -42.82 28.55 o -1 2 -8 331.90 352.19 32.03 o 0 2 -8 190.65 227.79 36.09 o 1 2 -8 10.39 8.92 11.43 o 2 2 -8 154.66 127.16 21.81 o 3 2 -8 1072.74 1076.20 56.04 o 4 2 -8 899.40 847.03 48.09 o -4 3 -8 14.55 25.14 29.11 o -3 3 -8 154.67 143.05 46.30 o -2 3 -8 376.89 267.21 40.95 o -1 3 -8 258.98 313.75 47.44 o 0 3 -8 78.67 54.41 22.71 o 1 3 -8 745.59 748.91 28.06 o 2 3 -8 91.32 115.88 24.49 o 3 3 -8 174.13 166.41 25.71 o 4 3 -8 114.43 141.67 30.49 o -4 4 -8 825.06 763.02 72.34 o -3 4 -8 701.99 623.70 63.98 o -2 4 -8 312.40 361.84 43.30 o -1 4 -8 285.87 205.17 34.30 o 0 4 -8 144.45 235.58 35.84 o 1 4 -8 528.45 615.18 25.46 o 2 4 -8 276.17 319.84 22.38 o 3 4 -8 42.74 36.41 23.36 o 4 4 -8 30.61 48.66 27.41 o -3 5 -8 18.75 3.24 25.06 o -2 5 -8 25.70 61.79 32.68 o -1 5 -8 136.22 136.32 33.25 o 1 5 -8 11.32 26.84 15.33 o 2 5 -8 26.21 16.14 22.63 o 3 5 -8 13.50 69.17 22.71 o 4 5 -8 50.06 65.85 29.11 o -3 6 -8 206.94 176.87 39.41 o -2 6 -8 189.87 158.46 27.25 o 0 6 -8 68.37 83.53 30.73 o 1 6 -8 512.33 473.35 22.30 o 2 6 -8 291.12 285.13 24.98 o 3 6 -8 10.00 4.78 25.87 o 4 6 -8 75.03 81.01 29.19 o -3 7 -8 73.56 60.01 37.95 o -2 7 -8 63.64 45.57 28.46 o -1 7 -8 370.19 493.38 50.60 o 0 7 -8 85.14 41.44 30.82 o 1 7 -8 410.97 414.55 24.33 o 2 7 -8 261.55 257.96 21.00 o 3 7 -8 40.22 -29.28 21.90 o 4 7 -8 42.75 83.53 35.92 o -3 8 -8 65.53 38.93 36.57 o -2 8 -8 371.06 415.77 60.42 o -1 8 -8 77.61 58.23 23.44 o 0 8 -8 79.10 53.52 38.76 o 1 8 -8 7.32 -5.76 16.38 o 2 8 -8 272.19 242.63 25.71 o 3 8 -8 226.67 234.69 29.68 o 4 8 -8 165.75 145.81 30.98 o -3 9 -8 124.89 94.31 37.63 o -2 9 -8 28.22 93.18 36.25 o -1 9 -8 29.51 0.00 8.11 o 0 9 -8 586.82 504.81 34.55 o 1 9 -8 257.48 216.77 21.81 o 2 9 -8 177.86 182.22 29.19 o 3 9 -8 35.13 53.52 30.00 o 4 9 -8 36.35 76.39 54.25 o -3 10 -8 825.43 761.48 70.71 o -2 10 -8 416.80 425.10 38.76 o -1 10 -8 1106.60 1108.23 54.98 o 0 10 -8 48.85 32.44 21.08 o 1 10 -8 50.04 54.41 15.57 o 2 10 -8 1131.55 1159.97 52.39 o 3 10 -8 149.52 115.88 27.57 o 4 10 -8 22.65 -18.73 38.20 o -3 11 -8 132.61 77.93 55.79 o -2 11 -8 15.03 -11.27 29.11 o -1 11 -8 52.95 47.85 28.38 o 0 11 -8 524.97 461.02 53.85 o 1 11 -8 178.66 160.57 24.57 o 2 11 -8 783.93 741.12 38.76 o 3 11 -8 221.20 231.28 50.20 o -2 12 -8 419.69 281.32 39.17 o -1 12 -8 123.24 90.99 29.84 o 0 12 -8 210.37 186.03 35.76 o 1 12 -8 56.65 90.99 20.11 o 2 12 -8 150.48 220.98 31.30 o 3 12 -8 288.30 319.84 54.98 o -2 13 -8 177.60 168.60 31.79 o -1 13 -8 825.95 796.43 49.79 o 0 13 -8 173.10 169.32 45.98 o 1 13 -8 419.23 361.84 24.90 o 2 13 -8 28.84 -12.89 20.19 o 3 13 -8 116.95 102.75 30.00 o -2 14 -8 50.40 70.55 38.76 o -1 14 -8 850.35 804.46 50.12 o 0 14 -8 29.44 65.85 45.33 o 1 14 -8 446.15 504.81 31.95 o 2 14 -8 86.56 100.48 45.66 o 3 14 -8 44.64 0.81 33.65 o -1 15 -8 45.46 9.81 24.41 o 0 15 -8 165.48 198.68 58.63 o 1 15 -8 95.58 116.45 22.71 o 2 15 -8 34.01 17.03 28.46 o -1 16 -8 97.39 34.06 46.22 o 0 16 -8 92.13 35.76 44.60 o 1 16 -8 375.55 463.45 34.30 o 2 16 -8 183.15 219.28 38.76 o 0 17 -8 252.48 215.95 57.74 o 1 17 -8 245.07 257.96 24.73 o -4 1 -7 334.75 343.68 32.76 o -3 1 -7 455.19 461.02 30.57 o -2 1 -7 141.26 118.97 16.79 o -1 1 -7 1555.58 1519.87 42.17 o 0 1 -7 237.48 229.50 16.38 o 1 1 -7 637.72 620.86 22.71 o 2 1 -7 197.62 166.41 18.41 o 3 1 -7 274.89 307.75 31.95 o 4 1 -7 1107.38 1150.32 38.60 o 5 1 -7 90.33 64.06 25.06 o 6 1 -7 85.68 52.71 41.36 o -5 2 -7 494.87 434.50 47.52 o -4 2 -7 478.37 468.40 38.20 o -3 2 -7 586.52 560.04 36.41 o -2 2 -7 19.16 15.41 11.43 o -1 2 -7 261.53 260.72 21.17 o 0 2 -7 699.92 718.09 25.95 o 1 2 -7 632.00 629.45 22.87 o 2 2 -7 147.36 123.99 15.25 o 3 2 -7 21.25 10.54 21.08 o 4 2 -7 79.75 94.88 26.03 o 5 2 -7 175.18 223.50 26.44 o 6 2 -7 752.23 750.45 42.09 o -5 3 -7 367.55 339.46 53.52 o -4 3 -7 142.67 149.21 27.82 o -3 3 -7 249.46 239.96 29.11 o -2 3 -7 583.96 581.77 31.63 o -1 3 -7 266.43 243.53 19.54 o 0 3 -7 310.27 308.73 18.98 o 1 3 -7 234.39 229.50 17.27 o 2 3 -7 366.49 406.53 20.68 o 3 3 -7 257.36 220.98 26.27 o 4 3 -7 26.79 49.47 26.84 o 5 3 -7 358.11 362.98 39.09 o -5 4 -7 84.46 67.23 33.17 o -4 4 -7 933.67 926.75 51.98 o -3 4 -7 217.98 205.17 25.30 o -2 4 -7 601.15 635.13 35.92 o -1 4 -7 515.53 489.57 27.73 o 0 4 -7 867.79 788.40 28.79 o 1 4 -7 371.81 372.79 18.73 o 2 4 -7 500.48 451.29 20.60 o 3 4 -7 234.49 320.81 43.87 o 4 4 -7 172.18 204.36 21.98 o 5 4 -7 119.63 193.90 34.87 o -5 5 -7 49.37 61.79 36.74 o -4 5 -7 32.48 -23.44 27.57 o -3 5 -7 665.61 626.53 37.06 o -2 5 -7 1996.38 1943.26 65.28 o -1 5 -7 193.11 190.73 17.27 o 0 5 -7 1117.94 1158.03 36.82 o 1 5 -7 418.18 430.94 21.25 o 2 5 -7 995.01 1035.49 33.01 o 3 5 -7 1078.86 1076.20 57.90 o 4 5 -7 222.92 239.07 33.49 o 5 5 -7 760.58 752.07 48.41 o -5 6 -7 27.73 92.61 38.93 o -4 6 -7 1011.89 1113.91 76.07 o -3 6 -7 135.13 113.45 24.25 o -2 6 -7 135.89 141.02 35.19 o -1 6 -7 6.85 -12.89 23.52 o 0 6 -7 707.06 761.48 28.30 o 1 6 -7 267.91 289.02 17.44 o 2 6 -7 21.30 25.14 15.41 o 3 6 -7 277.90 273.77 25.46 o 4 6 -7 43.17 77.93 25.14 o 5 6 -7 46.43 98.21 54.17 o -5 7 -7 253.54 227.79 59.28 o -4 7 -7 36.98 54.41 34.06 o -3 7 -7 188.82 190.73 26.76 o -2 7 -7 1243.56 1093.07 65.93 o -1 7 -7 317.16 301.75 33.65 o 0 7 -7 20.69 63.09 23.52 o 1 7 -7 173.87 170.14 15.57 o 2 7 -7 515.02 532.06 23.68 o 3 7 -7 212.06 205.17 24.49 o 4 7 -7 90.46 111.59 28.87 o 5 7 -7 130.51 215.95 42.66 o -4 8 -7 43.66 47.85 36.65 o -3 8 -7 79.56 79.47 32.52 o -2 8 -7 232.43 235.58 25.38 o -1 8 -7 235.82 193.90 30.90 o 0 8 -7 620.62 635.13 37.30 o 1 8 -7 846.07 877.12 28.71 o 2 8 -7 478.51 489.57 23.92 o 3 8 -7 46.86 60.90 24.41 o 4 8 -7 18.92 -5.76 23.60 o 5 8 -7 149.86 146.46 42.01 o -4 9 -7 300.41 264.37 57.41 o -3 9 -7 23.31 22.63 30.09 o -2 9 -7 81.05 69.17 21.81 o -1 9 -7 555.74 508.70 43.71 o 0 9 -7 498.95 572.20 42.25 o 1 9 -7 565.42 565.39 24.41 o 2 9 -7 58.54 47.85 15.41 o 3 9 -7 8.94 3.24 27.49 o 4 9 -7 642.15 733.42 47.85 o 5 9 -7 205.23 169.32 52.63 o -4 10 -7 212.94 204.36 57.01 o -3 10 -7 197.05 222.68 43.30 o -2 10 -7 82.28 144.43 44.52 o -1 10 -7 36.55 27.49 26.60 o 0 10 -7 194.99 115.88 25.79 o 1 10 -7 21.47 21.00 17.76 o 2 10 -7 109.80 154.16 21.90 o 3 10 -7 2.10 -4.05 37.38 o 4 10 -7 43.93 47.85 33.09 o 5 10 -7 66.07 67.23 44.36 o -4 11 -7 300.80 256.10 61.96 o -3 11 -7 57.80 0.81 27.90 o -2 11 -7 79.13 47.12 34.79 o 0 11 -7 98.27 61.79 21.90 o 1 11 -7 357.36 422.74 29.28 o 2 11 -7 3.62 -1.62 17.11 o 3 11 -7 147.62 105.67 31.63 o 4 11 -7 244.60 320.81 44.93 o 5 11 -7 15.73 14.60 43.06 o -4 12 -7 238.20 143.70 58.71 o -3 12 -7 356.36 462.24 66.09 o 0 12 -7 146.16 146.46 19.30 o 1 12 -7 35.14 25.14 19.38 o 2 12 -7 141.91 127.80 25.14 o 3 12 -7 244.94 307.75 48.98 o 4 12 -7 95.21 135.67 40.47 o 5 12 -7 126.94 132.35 48.49 o -4 13 -7 114.13 40.71 31.63 o -3 13 -7 256.95 203.55 47.12 o -2 13 -7 1359.20 1438.77 75.58 o -1 13 -7 44.19 39.57 21.17 o 0 13 -7 0.72 -5.76 13.87 o 1 13 -7 54.18 78.42 21.65 o 2 13 -7 456.30 475.86 29.84 o 3 13 -7 4.40 -35.28 23.52 o 4 13 -7 78.05 91.56 46.87 o -4 14 -7 627.52 528.09 45.82 o -3 14 -7 11.75 -9.81 26.03 o -2 14 -7 356.65 321.86 36.82 o -1 14 -7 126.41 103.96 24.98 o 0 14 -7 117.86 114.02 16.46 o 1 14 -7 119.67 143.05 34.06 o 2 14 -7 135.86 160.57 25.22 o 3 14 -7 128.33 105.67 29.28 o 4 14 -7 66.02 -30.82 63.25 o -3 15 -7 331.62 411.07 47.36 o -2 15 -7 926.57 890.66 52.71 o -1 15 -7 202.61 204.36 31.79 o 0 15 -7 375.23 379.44 25.54 o 1 15 -7 94.98 101.61 17.76 o 2 15 -7 375.97 444.07 36.01 o 3 15 -7 757.11 819.05 47.28 o 4 15 -7 40.64 60.90 44.44 o -3 16 -7 118.10 116.45 30.73 o -2 16 -7 26.17 36.41 29.19 o -1 16 -7 27.18 -4.78 24.25 o 0 16 -7 217.60 207.60 24.65 o 1 16 -7 469.13 502.30 29.36 o 2 16 -7 93.02 94.31 22.71 o 3 16 -7 134.31 99.91 30.73 o 4 16 -7 47.80 -0.81 43.47 o -3 17 -7 166.49 132.35 37.38 o -2 17 -7 42.79 42.90 28.38 o -1 17 -7 358.22 326.97 36.01 o 0 17 -7 51.04 24.25 37.30 o 1 17 -7 142.25 121.48 28.87 o 2 17 -7 54.24 54.41 21.81 o 3 17 -7 215.44 163.49 30.57 o -2 18 -7 39.19 18.73 30.82 o -1 18 -7 102.95 106.88 26.52 o 0 18 -7 95.50 127.16 43.71 o 1 18 -7 284.86 345.79 37.06 o 2 18 -7 884.50 968.75 44.36 o 3 18 -7 3.18 -21.81 32.44 o -2 19 -7 176.39 159.11 31.63 o -1 19 -7 191.78 280.34 67.71 o 0 19 -7 134.37 190.73 51.90 o 1 19 -7 435.65 477.08 32.36 o 2 19 -7 456.29 493.38 32.92 o 3 19 -7 551.48 555.98 60.42 o -1 20 -7 38.97 53.52 42.09 o 0 20 -7 60.44 86.20 61.87 o 1 20 -7 113.05 57.41 26.76 o 2 20 -7 276.23 284.24 30.73 o -1 21 -7 449.29 493.38 70.88 o 1 21 -7 124.20 127.80 30.25 o 1 0 -6 2159.51 2215.82 42.90 o 2 0 -6 882.41 904.28 24.00 o 3 0 -6 611.62 538.63 29.11 o 4 0 -6 664.49 640.89 27.41 o 5 0 -6 1932.69 1890.88 54.50 o 6 0 -6 46.94 47.85 26.76 o -5 1 -6 72.90 84.09 22.46 o -4 1 -6 107.05 38.20 22.87 o -3 1 -6 1175.84 1208.95 33.65 o -2 1 -6 318.34 307.75 18.00 o -1 1 -6 22.00 22.63 11.35 o 0 1 -6 142.69 139.00 7.38 o 1 1 -6 1722.16 1752.37 35.76 o 2 1 -6 1906.67 1945.78 35.19 o 3 1 -6 3816.65 3857.49 102.58 o 4 1 -6 77.37 55.23 17.76 o 5 1 -6 25.87 60.01 20.27 o 6 1 -6 32.25 36.41 25.14 o -6 2 -6 23.08 17.76 30.00 o -5 2 -6 413.17 448.86 35.03 o -4 2 -6 803.62 824.00 40.87 o -3 2 -6 652.46 707.47 25.79 o -2 2 -6 1284.12 1383.14 44.52 o -1 2 -6 37.34 28.38 15.49 o 0 2 -6 3011.98 3077.28 56.85 o 1 2 -6 553.17 560.04 17.52 o 2 2 -6 274.95 252.53 10.87 o 3 2 -6 38.83 0.00 8.11 o 4 2 -6 693.96 655.40 27.73 o 5 2 -6 20.52 27.49 18.49 o 6 2 -6 136.43 95.93 26.19 o -6 3 -6 83.00 39.57 35.52 o -5 3 -6 433.38 512.52 39.98 o -4 3 -6 995.13 1063.15 44.60 o -3 3 -6 666.92 687.84 23.92 o -2 3 -6 1030.42 1046.52 36.82 o -1 3 -6 209.80 180.68 16.87 o 0 3 -6 390.56 362.98 10.87 o 1 3 -6 2538.30 2604.18 49.39 o 2 3 -6 2340.78 2385.15 38.93 o 3 3 -6 156.37 127.80 11.60 o 4 3 -6 139.81 147.83 20.76 o 5 3 -6 302.51 305.73 29.84 o 6 3 -6 129.17 103.96 27.90 o -6 4 -6 613.29 580.39 65.85 o -5 4 -6 87.87 40.71 22.87 o -4 4 -6 82.13 102.18 25.30 o -3 4 -6 37.19 19.46 30.90 o -2 4 -6 391.83 387.23 21.33 o -1 4 -6 550.38 564.09 24.33 o 0 4 -6 335.14 352.19 20.27 o 1 4 -6 441.16 450.07 14.52 o 2 4 -6 132.79 135.67 10.62 o 3 4 -6 166.21 141.67 12.16 o 4 4 -6 739.06 822.30 34.30 o 5 4 -6 71.39 74.44 27.49 o 6 4 -6 70.62 62.20 24.25 o -6 5 -6 4.42 -46.30 51.17 o -5 5 -6 51.61 68.20 24.49 o -4 5 -6 62.28 35.76 21.08 o -2 5 -6 336.61 319.84 18.33 o -1 5 -6 112.06 99.91 5.11 o 0 5 -6 28.98 32.44 8.11 o 1 5 -6 414.81 401.90 14.84 o 2 5 -6 194.70 200.30 11.27 o 3 5 -6 83.77 60.01 11.43 o 4 5 -6 33.55 23.44 19.30 o 5 5 -6 17.27 -4.05 19.54 o 6 5 -6 65.94 70.55 25.38 o -6 6 -6 237.47 41.44 40.71 o -5 6 -6 172.98 145.08 34.95 o -4 6 -6 139.45 193.09 25.30 o -2 6 -6 843.34 845.33 29.84 o -1 6 -6 1300.42 1265.07 52.63 o 0 6 -6 382.42 383.82 17.84 o 1 6 -6 980.46 983.02 24.98 o 2 6 -6 115.31 115.88 10.46 o 3 6 -6 360.21 372.79 17.60 o 4 6 -6 463.63 465.97 28.30 o 5 6 -6 25.25 18.73 23.68 o 6 6 -6 231.03 257.96 32.03 o -5 7 -6 57.17 81.01 46.14 o -4 7 -6 441.84 489.57 35.28 o -3 7 -6 919.99 965.27 60.17 o -2 7 -6 1104.93 1150.32 59.85 o -1 7 -6 6.06 -2.43 10.62 o 0 7 -6 322.49 319.84 17.35 o 1 7 -6 121.08 120.18 8.76 o 2 7 -6 450.29 439.29 14.35 o 3 7 -6 6.08 -0.81 9.89 o 4 7 -6 19.73 21.00 16.95 o 5 7 -6 207.22 215.95 24.25 o 6 7 -6 233.86 213.44 28.30 o -5 8 -6 428.77 420.39 52.55 o -4 8 -6 803.85 875.41 45.49 o -3 8 -6 123.53 102.18 38.03 o -2 8 -6 663.36 668.62 33.90 o -1 8 -6 1471.48 1458.32 43.47 o 0 8 -6 1010.37 1028.19 32.84 o 1 8 -6 752.44 785.24 19.14 o 2 8 -6 197.60 190.73 14.19 o 3 8 -6 406.36 391.69 16.95 o 4 8 -6 477.79 464.67 25.79 o 5 8 -6 63.20 47.12 36.33 o 6 8 -6 140.78 87.74 29.36 o -5 9 -6 138.91 44.76 35.84 o -4 9 -6 239.04 154.89 39.01 o -2 9 -6 198.54 110.45 27.49 o -1 9 -6 197.21 196.33 12.73 o 0 9 -6 110.02 97.07 9.57 o 1 9 -6 2166.76 2159.87 39.74 o 2 9 -6 57.84 53.52 12.08 o 3 9 -6 837.31 887.25 27.17 o 4 9 -6 810.63 794.81 40.14 o 5 9 -6 61.88 28.38 54.25 o 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