# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_pdcb _shelx_title ' C6H4CL2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 78.10 _exptl_crystal_F_000 148.00 _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 0 153.62 157.33 1.10 o 4 0 0 864.05 905.16 3.83 o 6 0 0 569.47 546.29 3.56 o 8 0 0 174.42 178.30 2.37 o 10 0 0 31.96 26.97 1.20 o 12 0 0 179.20 172.31 3.16 o 14 0 0 7.67 11.46 1.01 o 16 0 0 16.09 12.42 1.41 o 1 1 0 349.53 389.59 1.75 o 2 1 0 1619.11 1726.27 4.73 o 3 1 0 441.80 477.26 2.63 o 4 1 0 1203.24 1229.74 4.83 o 5 1 0 367.54 388.21 2.99 o 6 1 0 20.00 22.67 0.80 o 7 1 0 207.76 214.92 2.54 o 8 1 0 130.56 112.33 1.93 o 9 1 0 89.32 81.33 1.88 o 10 1 0 320.61 284.99 3.62 o 11 1 0 7.78 7.21 0.84 o 12 1 0 32.33 24.90 1.40 o 13 1 0 3.03 3.02 0.71 o 14 1 0 8.14 10.12 1.12 o 16 1 0 5.76 5.30 1.00 o 0 2 0 950.96 1053.76 3.97 o 1 2 0 886.39 965.75 3.94 o 2 2 0 10.38 10.65 0.53 o 4 2 0 13.31 18.96 0.73 o 5 2 0 639.74 715.61 4.20 o 6 2 0 510.51 536.21 3.94 o 7 2 0 155.23 150.50 2.29 o 8 2 0 46.76 38.98 1.45 o 9 2 0 35.79 33.84 1.29 o 10 2 0 32.44 29.20 1.40 o 11 2 0 9.38 10.48 0.85 o 12 2 0 18.68 15.29 1.17 o 13 2 0 46.76 45.59 1.87 o 14 2 0 1.98 2.36 1.09 o 1 3 0 14.73 15.66 0.72 o 2 3 0 51.16 65.29 1.36 o 3 3 0 887.90 1012.80 5.31 o 4 3 0 50.73 56.29 1.40 o 5 3 0 36.03 30.80 1.08 o 6 3 0 7.17 8.70 0.83 o 7 3 0 115.14 122.89 2.32 o 8 3 0 8.45 8.89 0.85 o 9 3 0 69.72 68.72 1.96 o 10 3 0 17.77 15.43 1.12 o 11 3 0 9.05 9.82 0.95 o 12 3 0 8.39 5.70 0.96 o 13 3 0 4.86 4.03 1.29 o 0 4 0 50.89 52.42 1.64 o 1 4 0 104.65 116.25 2.30 o 3 4 0 15.70 17.85 1.13 o 4 4 0 29.53 35.92 1.33 o 5 4 0 92.26 111.30 2.25 o 7 4 0 176.11 174.95 3.07 o 8 4 0 3.81 2.98 0.98 o 9 4 0 20.82 22.08 1.30 o 10 4 0 13.33 13.16 1.20 o 11 4 0 9.25 8.92 1.12 o 12 4 0 3.39 4.56 1.13 o 13 4 0 8.54 8.96 1.13 o 1 5 0 3.64 5.07 0.73 o 2 5 0 88.93 106.60 2.44 o 3 5 0 82.70 94.73 2.34 o 6 5 0 4.05 4.05 0.82 o 8 5 0 1.40 1.23 0.77 o 9 5 0 17.53 17.28 1.53 o 10 5 0 7.39 6.68 1.08 o 11 5 0 7.07 6.63 1.14 o 0 6 0 23.10 27.23 1.54 o 1 6 0 11.24 11.13 1.23 o 3 6 0 6.54 7.55 1.00 o 4 6 0 2.54 4.68 1.03 o 6 6 0 10.53 10.05 1.28 o 7 6 0 3.69 3.95 0.97 o -16 0 1 7.31 6.11 1.36 o -12 0 1 486.64 454.14 4.78 o -10 0 1 11.82 11.26 0.88 o -8 0 1 348.75 340.91 3.13 o -6 0 1 826.37 777.85 4.03 o -4 0 1 64.80 77.89 1.00 o -2 0 1 85.43 112.87 1.06 o 0 0 1 6099.46 5272.92 9.36 o 2 0 1 310.69 356.73 2.34 o 4 0 1 1123.00 1233.42 5.43 o 6 0 1 144.47 127.15 2.00 o 8 0 1 59.22 59.35 1.61 o 10 0 1 65.34 58.44 1.87 o 12 0 1 15.09 16.72 1.30 o 14 0 1 5.80 5.56 1.06 o -17 1 1 2.45 3.23 1.02 o -16 1 1 22.00 21.09 1.75 o -15 1 1 13.70 13.98 1.24 o -14 1 1 17.04 16.57 1.11 o -13 1 1 2.37 2.13 0.77 o -12 1 1 6.00 5.45 0.78 o -11 1 1 3.66 1.73 0.98 o -10 1 1 338.62 302.54 3.65 o -9 1 1 50.76 41.38 1.23 o -8 1 1 294.49 276.58 2.89 o -7 1 1 319.22 346.52 2.90 o -6 1 1 55.34 60.65 1.17 o -5 1 1 277.88 289.28 2.57 o -4 1 1 491.12 401.97 3.34 o -3 1 1 1230.40 1209.00 4.98 o -2 1 1 3247.50 3256.90 9.06 o -1 1 1 291.52 293.88 2.36 o 0 1 1 763.10 788.83 3.95 o 1 1 1 45.91 41.41 1.02 o 2 1 1 561.51 668.51 3.95 o 3 1 1 44.11 46.74 1.02 o 4 1 1 411.61 443.26 3.19 o 5 1 1 73.25 86.74 1.65 o 6 1 1 14.10 15.70 0.83 o 7 1 1 52.81 55.93 1.73 o 8 1 1 78.26 73.28 1.83 o 9 1 1 34.28 38.16 1.54 o 10 1 1 111.05 110.08 2.57 o 11 1 1 0.09 2.83 0.67 o 12 1 1 11.52 8.57 1.02 o 13 1 1 9.69 7.58 1.30 o 14 1 1 10.18 10.68 1.23 o -14 2 1 5.60 4.83 0.96 o -13 2 1 54.15 51.58 1.89 o -12 2 1 44.76 38.82 1.53 o -11 2 1 47.66 45.23 1.65 o -9 2 1 8.25 9.30 1.30 o -8 2 1 2.60 1.52 0.44 o -7 2 1 263.18 259.59 2.72 o -6 2 1 668.04 671.91 4.67 o -5 2 1 463.50 422.77 4.16 o -4 2 1 6.63 6.27 0.51 o -3 2 1 96.97 87.94 1.62 o -2 2 1 212.55 188.51 2.32 o -1 2 1 118.16 95.15 1.64 o 0 2 1 517.94 456.49 3.65 o 1 2 1 697.19 650.44 4.61 o 2 2 1 1.61 3.80 0.42 o 3 2 1 2.38 3.57 0.53 o 4 2 1 22.61 23.19 0.94 o 5 2 1 394.41 439.83 3.84 o 6 2 1 52.63 52.00 1.70 o 7 2 1 46.14 47.68 1.47 o 8 2 1 88.01 89.50 2.15 o 9 2 1 45.38 45.59 1.65 o 10 2 1 31.73 31.62 1.50 o 12 2 1 9.04 8.49 1.20 o 13 2 1 7.42 8.25 1.24 o -15 3 1 35.02 33.38 1.89 o -13 3 1 2.47 2.55 0.86 o -12 3 1 3.74 4.56 0.88 o -11 3 1 9.49 9.89 1.00 o -10 3 1 21.21 19.48 1.20 o -9 3 1 183.39 170.88 2.85 o -7 3 1 44.61 47.59 1.82 o -6 3 1 23.30 22.95 1.09 o -5 3 1 101.08 83.63 2.16 o -3 3 1 594.51 514.83 5.22 o -2 3 1 24.59 23.77 1.22 o -1 3 1 6.03 3.14 0.60 o 0 3 1 7.63 5.86 0.81 o 1 3 1 35.82 31.34 1.32 o 3 3 1 440.15 471.15 4.77 o 4 3 1 134.19 144.45 2.68 o 5 3 1 40.47 35.07 1.29 o 6 3 1 15.87 17.17 1.09 o 7 3 1 171.40 182.48 3.07 o 9 3 1 8.49 8.92 0.93 o 11 3 1 3.06 3.40 1.02 o 12 3 1 6.91 5.91 1.21 o -13 4 1 19.67 19.64 1.47 o -12 4 1 2.98 2.72 0.88 o -11 4 1 5.50 6.67 0.90 o -10 4 1 17.21 18.92 1.18 o -9 4 1 6.38 6.39 1.04 o -8 4 1 6.62 7.60 0.85 o -7 4 1 90.95 86.10 2.15 o -5 4 1 235.70 224.11 3.82 o -4 4 1 17.93 14.36 1.15 o -3 4 1 69.69 65.95 2.25 o -1 4 1 106.37 95.23 2.75 o 0 4 1 35.72 33.42 1.60 o 1 4 1 93.15 83.75 2.54 o 2 4 1 5.91 7.98 1.06 o 3 4 1 9.87 12.71 1.05 o 4 4 1 14.68 16.70 1.17 o 5 4 1 19.03 23.93 1.31 o 7 4 1 77.07 73.43 2.10 o 9 4 1 2.31 2.66 0.83 o 10 4 1 2.82 2.48 1.11 o 11 4 1 13.81 13.41 1.39 o -12 5 1 4.48 5.07 1.00 o -10 5 1 24.25 21.87 1.72 o -9 5 1 39.99 38.02 1.85 o -8 5 1 2.23 2.03 0.88 o -7 5 1 3.65 3.10 0.72 o -3 5 1 48.10 45.75 2.06 o -2 5 1 43.86 38.36 1.94 o -1 5 1 7.03 5.95 0.94 o 1 5 1 7.97 8.49 1.20 o 2 5 1 61.20 71.42 2.34 o 3 5 1 32.56 35.13 1.69 o 5 5 1 5.29 3.94 0.84 o 6 5 1 5.73 7.41 0.99 o 7 5 1 4.35 6.95 1.17 o 8 5 1 4.53 5.91 1.04 o -6 6 1 12.16 13.64 1.51 o -4 6 1 3.81 3.51 1.36 o -2 6 1 6.18 7.51 1.07 o 0 6 1 18.51 21.70 1.65 o 1 6 1 23.46 23.18 1.68 o 3 6 1 5.28 6.03 1.41 o 4 6 1 3.84 6.19 1.04 o -12 0 2 339.68 342.58 4.14 o -10 0 2 39.92 41.47 1.46 o -8 0 2 531.81 564.07 4.14 o -6 0 2 351.04 368.84 3.08 o -4 0 2 27.16 32.43 0.96 o -2 0 2 305.28 352.61 2.75 o 0 0 2 406.25 444.94 3.29 o 2 0 2 127.18 140.49 2.10 o 4 0 2 292.22 317.33 3.66 o 6 0 2 52.83 48.57 1.74 o 8 0 2 15.01 14.70 1.20 o 10 0 2 44.43 45.09 1.98 o -16 1 2 15.24 16.81 1.67 o -15 1 2 34.36 35.48 1.78 o -14 1 2 48.37 48.26 1.86 o -13 1 2 3.08 4.42 0.91 o -12 1 2 10.03 9.40 0.99 o -11 1 2 5.24 6.18 0.81 o -10 1 2 172.60 175.56 2.77 o -9 1 2 9.85 8.33 1.24 o -8 1 2 232.91 253.76 3.05 o -7 1 2 100.57 120.20 2.14 o -6 1 2 111.33 114.73 2.09 o -5 1 2 33.54 34.35 1.12 o -4 1 2 107.32 96.94 1.84 o -3 1 2 356.69 344.00 3.57 o -2 1 2 1044.51 1032.76 6.29 o 0 1 2 152.67 163.70 2.56 o 1 1 2 117.81 133.37 2.10 o 2 1 2 363.47 410.19 3.70 o 3 1 2 13.24 13.30 0.91 o 4 1 2 17.57 21.43 1.03 o 7 1 2 11.07 11.35 1.04 o 8 1 2 35.00 35.89 1.66 o 10 1 2 13.33 14.68 1.37 o -14 2 2 10.05 11.78 1.14 o -13 2 2 24.90 25.35 1.39 o -12 2 2 52.87 56.38 1.94 o -11 2 2 51.78 50.25 1.74 o -10 2 2 3.27 2.53 0.76 o -8 2 2 18.00 16.30 1.41 o -7 2 2 226.74 216.12 3.22 o -6 2 2 105.60 101.27 2.10 o -5 2 2 262.28 257.57 3.29 o -4 2 2 107.83 109.29 2.14 o -3 2 2 286.92 263.07 3.70 o -2 2 2 187.00 150.64 3.19 o -1 2 2 22.06 17.50 1.14 o 0 2 2 139.72 135.99 2.60 o 1 2 2 85.66 74.74 1.96 o 2 2 2 8.84 6.51 1.16 o 3 2 2 1.46 1.54 0.53 o 4 2 2 60.16 63.07 1.80 o 5 2 2 171.82 190.32 3.07 o 7 2 2 6.17 8.32 0.92 o 8 2 2 23.66 24.38 1.46 o 9 2 2 17.65 18.80 1.44 o 10 2 2 3.68 3.26 1.07 o -15 3 2 33.96 36.90 2.01 o -12 3 2 3.20 4.06 0.83 o -11 3 2 7.93 9.48 1.13 o -9 3 2 143.35 139.33 3.00 o -8 3 2 26.69 25.93 1.52 o -7 3 2 35.22 31.50 1.45 o -6 3 2 44.60 40.74 1.56 o -5 3 2 185.84 181.27 3.13 o -4 3 2 4.50 4.26 0.88 o -3 3 2 140.20 117.24 2.91 o 1 3 2 44.70 40.83 1.71 o 2 3 2 4.32 4.79 0.76 o 3 3 2 76.48 80.66 2.16 o 4 3 2 53.07 49.39 1.75 o 5 3 2 28.20 27.43 1.50 o 7 3 2 77.94 86.06 2.53 o 8 3 2 7.72 6.61 1.08 o 9 3 2 2.00 2.94 0.93 o -13 4 2 19.96 21.72 1.63 o -12 4 2 3.56 1.96 1.10 o -11 4 2 9.15 9.33 1.11 o -10 4 2 5.77 6.85 0.94 o -9 4 2 4.92 4.82 0.86 o -8 4 2 5.19 5.09 1.15 o -7 4 2 16.60 15.14 1.36 o -5 4 2 140.94 128.57 3.20 o -4 4 2 2.46 3.62 0.73 o -3 4 2 25.10 26.79 1.55 o -1 4 2 64.79 54.41 2.41 o 0 4 2 24.19 22.02 1.62 o 1 4 2 46.27 41.29 1.84 o 2 4 2 14.77 15.44 1.27 o 3 4 2 11.65 15.14 1.16 o 4 4 2 3.42 3.55 0.85 o 5 4 2 18.56 23.35 1.49 o -10 5 2 18.82 21.40 1.72 o -9 5 2 22.22 23.42 1.82 o -8 5 2 5.13 5.42 1.08 o -6 5 2 4.97 5.88 0.92 o -5 5 2 12.27 13.66 1.21 o -3 5 2 7.22 6.74 1.02 o -2 5 2 6.28 5.82 0.91 o -1 5 2 10.14 7.01 1.14 o 1 5 2 14.79 13.38 1.33 o 2 5 2 15.96 16.00 1.36 o 3 5 2 3.72 5.65 1.11 o 5 5 2 5.74 4.87 0.89 o -6 6 2 2.54 5.05 0.93 o -2 6 2 5.31 6.69 1.04 o 0 6 2 9.83 12.30 1.35 o 1 6 2 6.82 5.31 1.03 o -14 0 3 5.27 3.23 0.89 o -12 0 3 75.93 77.37 2.20 o -10 0 3 39.99 44.43 1.60 o -8 0 3 246.35 270.16 3.44 o -6 0 3 89.11 90.26 1.94 o -4 0 3 35.09 35.28 1.35 o -2 0 3 226.83 254.20 3.27 o 0 0 3 61.19 61.14 1.85 o 4 0 3 20.34 18.59 1.25 o 6 0 3 12.25 11.04 1.19 o 8 0 3 4.07 5.32 1.07 o -16 1 3 3.44 3.85 1.06 o -15 1 3 19.15 21.19 1.67 o -14 1 3 39.83 42.09 1.85 o -12 1 3 13.39 15.00 1.11 o -11 1 3 17.66 19.16 1.31 o -10 1 3 104.79 118.46 2.47 o -9 1 3 3.83 3.81 0.70 o -8 1 3 34.40 36.66 1.46 o -7 1 3 5.62 5.07 0.79 o -6 1 3 34.22 36.03 1.44 o -5 1 3 19.64 20.29 1.12 o -4 1 3 52.49 43.29 1.55 o -3 1 3 13.66 12.69 0.99 o -2 1 3 100.62 103.47 2.26 o -1 1 3 5.50 6.51 0.84 o 0 1 3 5.75 6.83 0.88 o 1 1 3 17.71 21.19 1.19 o 2 1 3 141.16 154.59 2.88 o 3 1 3 15.36 18.64 1.27 o 5 1 3 2.16 3.12 0.78 o 7 1 3 4.77 7.59 1.06 o 8 1 3 8.71 10.41 1.16 o -15 2 3 6.57 6.43 1.11 o -14 2 3 9.54 10.62 1.34 o -13 2 3 10.41 12.54 1.16 o -12 2 3 24.01 27.83 1.46 o -11 2 3 13.54 16.66 1.18 o -8 2 3 51.48 53.42 1.86 o -7 2 3 90.37 92.92 2.36 o -5 2 3 92.92 76.13 2.14 o -4 2 3 35.53 25.87 1.36 o -3 2 3 92.33 71.95 2.12 o -2 2 3 36.83 31.15 1.42 o -1 2 3 33.09 31.60 1.45 o 0 2 3 31.44 29.74 1.43 o 2 2 3 3.98 3.10 0.73 o 3 2 3 4.44 4.77 0.78 o 4 2 3 19.74 18.16 1.33 o 5 2 3 37.66 39.88 1.83 o -12 3 3 3.84 4.21 0.99 o -11 3 3 8.99 9.71 0.97 o -9 3 3 32.21 33.82 1.61 o -8 3 3 16.92 16.02 1.29 o -7 3 3 31.77 30.71 1.58 o -5 3 3 131.39 101.18 2.65 o -4 3 3 23.20 15.75 1.24 o -3 3 3 20.57 13.25 1.19 o 1 3 3 13.80 14.84 1.21 o 3 3 3 12.29 13.71 1.23 o 6 3 3 3.60 5.42 1.00 o -12 4 3 4.31 5.95 1.01 o -11 4 3 9.33 9.79 1.16 o -9 4 3 10.66 10.37 1.28 o -7 4 3 11.53 13.64 1.17 o -5 4 3 12.40 9.72 1.13 o -1 4 3 23.54 13.83 1.23 o 0 4 3 10.33 5.82 0.89 o 1 4 3 7.67 5.93 1.25 o 2 4 3 7.03 6.72 1.20 o -9 5 3 2.86 4.02 1.00 o -8 5 3 2.03 3.28 0.93 o -5 5 3 11.08 9.14 1.15 o -4 5 3 3.14 4.23 0.95 o 0 5 3 2.67 2.82 0.97 o -14 0 4 11.84 12.45 1.28 o -12 0 4 12.80 14.84 1.52 o -8 0 4 46.47 57.42 1.99 o -6 0 4 8.65 8.73 0.99 o -4 0 4 10.52 9.40 1.10 o -2 0 4 33.76 35.56 1.73 o 0 0 4 28.21 34.56 1.87 o 2 0 4 10.64 13.90 1.35 o -14 1 4 8.28 10.35 1.24 o -12 1 4 1.30 2.65 1.18 o -11 1 4 5.68 5.68 1.31 o -10 1 4 52.98 58.46 2.22 o -9 1 4 4.22 5.21 0.91 o -6 1 4 4.48 5.32 0.93 o -5 1 4 14.21 12.01 1.40 o -4 1 4 21.26 20.47 1.48 o -2 1 4 3.57 4.63 0.94 o 2 1 4 23.65 24.20 1.72 o 3 1 4 6.66 7.65 1.20 o -13 2 4 7.12 8.01 1.27 o -12 2 4 5.30 4.96 1.05 o -8 2 4 23.49 26.83 1.71 o -7 2 4 21.57 23.82 1.70 o -5 2 4 10.82 7.05 1.44 o -3 2 4 10.21 11.11 1.48 o -1 2 4 12.40 12.35 1.45 o 0 2 4 5.85 6.69 1.02 o -11 3 4 5.47 6.07 1.35 o -7 3 4 8.34 6.47 1.22 o -5 3 4 28.44 17.66 2.73 o -4 3 4 10.20 7.58 1.30 o -3 3 4 6.69 8.06 1.18 o