data_2241256 _cell_angle_alpha 90.000 _cell_angle_beta 110.323 _cell_angle_gamma 90.000 _cell_length_a 7.1760 _cell_length_b 21.3730 _cell_length_c 17.0316 _exptl_crystal_F_000 1160.00 _reflns_d_resolution_high 0.7676 _cod_data_source_file xu5875Isup2.hkl _cod_data_source_block I _shelx_title ' AFRCP440 IN P 21/N NEW: P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.15 _shelx_f_squared_multiplier 1.000 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' 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 5415.23 5255.56 219.81 o 3 0 0 4118.46 4009.19 292.18 o 4 0 0 12311.41 12906.48 820.68 o 5 0 0 2513.93 2654.98 227.61 o 6 0 0 546.98 315.11 209.45 o 7 0 0 6.19 -105.09 136.77 o 8 0 0 5.30 332.87 298.19 o 2 1 0 9610.28 9836.48 275.25 o 3 1 0 497.69 613.69 55.62 o 4 1 0 205.27 108.97 59.49 o 5 1 0 261.15 298.34 66.24 o 6 1 0 444.24 355.71 77.94 o 7 1 0 568.74 337.21 138.90 o 8 1 0 233.83 -17.65 209.37 o 1 2 0 907.13 1051.70 46.15 o 2 2 0 120.20 188.17 36.87 o 3 2 0 3492.05 3557.54 128.11 o 4 2 0 4557.86 4498.11 163.65 o 5 2 0 200.22 111.45 62.17 o 6 2 0 624.01 468.21 98.37 o 7 2 0 613.60 558.46 160.40 o 8 2 0 109.02 234.31 255.73 o 1 3 0 108.27 143.71 26.31 o 2 3 0 480.67 453.91 37.79 o 3 3 0 7435.31 7193.57 205.42 o 4 3 0 49.76 27.53 71.72 o 5 3 0 336.03 389.86 77.00 o 6 3 0 1650.71 1728.19 121.59 o 7 3 0 324.63 406.48 162.47 o 8 3 0 178.45 415.04 199.42 o 0 4 0 6.97 35.28 15.63 o 1 4 0 3973.79 3881.11 101.90 o 2 4 0 4457.52 4421.69 121.46 o 3 4 0 1200.11 1323.86 77.40 o 4 4 0 401.36 462.28 58.39 o 5 4 0 479.60 534.23 90.03 o 6 4 0 110.89 125.60 74.64 o 7 4 0 29.89 -78.81 122.31 o 8 4 0 101.71 108.44 164.85 o 1 5 0 176.37 181.92 23.22 o 2 5 0 3226.19 3216.50 130.53 o 3 5 0 1290.17 1301.12 66.94 o 4 5 0 247.14 260.63 64.96 o 5 5 0 114.39 151.42 61.23 o 6 5 0 330.80 310.94 87.13 o 7 5 0 1.58 126.31 202.50 o 8 5 0 65.20 104.83 177.54 o 0 6 0 1950.54 1917.84 91.80 o 1 6 0 1216.58 1317.94 42.07 o 2 6 0 5336.53 5401.49 150.07 o 3 6 0 2258.95 2250.88 87.39 o 4 6 0 1001.69 882.26 66.74 o 5 6 0 231.18 275.69 56.61 o 6 6 0 1066.97 1042.90 115.21 o 7 6 0 170.90 236.83 146.42 o 8 6 0 36.89 -142.84 287.03 o 1 7 0 118.18 94.27 20.33 o 2 7 0 1430.10 1425.71 59.27 o 3 7 0 673.28 721.20 68.32 o 4 7 0 313.47 397.45 61.10 o 5 7 0 0.53 15.95 46.69 o 6 7 0 53.48 165.44 85.25 o 7 7 0 42.56 202.14 137.70 o 8 7 0 19.88 67.04 240.96 o 0 8 0 111.94 48.41 40.11 o 1 8 0 111.72 132.87 39.43 o 2 8 0 17.16 19.36 26.13 o 3 8 0 623.46 613.01 44.80 o 4 8 0 137.85 188.63 46.03 o 5 8 0 110.46 69.20 47.38 o 6 8 0 244.71 378.86 103.06 o 7 8 0 118.66 -94.44 147.32 o 8 8 0 31.62 -118.86 174.32 o 1 9 0 101.70 93.05 23.08 o 2 9 0 614.89 606.19 36.27 o 3 9 0 840.87 790.22 67.34 o 4 9 0 318.98 446.26 84.50 o 5 9 0 78.55 118.16 57.24 o 6 9 0 428.04 496.41 160.11 o 7 9 0 326.40 164.93 116.49 o 8 9 0 2.28 -86.04 182.54 o 0 10 0 1584.32 1572.78 77.18 o 1 10 0 180.21 157.41 32.50 o 2 10 0 16.13 15.39 21.35 o 3 10 0 501.25 494.06 43.74 o 4 10 0 32.56 14.73 37.37 o 5 10 0 109.79 104.35 56.17 o 6 10 0 31.49 37.13 108.66 o 7 10 0 23.93 66.13 165.23 o 8 10 0 1.71 -155.85 173.21 o 1 11 0 74.83 87.26 22.55 o 2 11 0 2715.10 2798.38 93.61 o 3 11 0 3408.69 3625.38 122.23 o 4 11 0 106.42 79.88 45.11 o 5 11 0 17.10 -30.56 57.45 o 6 11 0 792.20 823.07 127.95 o 7 11 0 605.89 163.84 166.62 o 8 11 0 78.11 -60.30 189.24 o 0 12 0 13659.99 14108.59 508.73 o 1 12 0 2481.03 2432.16 81.19 o 2 12 0 129.59 111.19 44.50 o 3 12 0 785.27 821.45 53.37 o 4 12 0 2156.98 2093.20 115.84 o 5 12 0 657.51 750.42 76.73 o 6 12 0 177.91 286.89 126.53 o 7 12 0 109.96 251.56 205.16 o 1 13 0 0.66 -23.90 23.90 o 2 13 0 15.82 10.11 32.30 o 3 13 0 665.48 550.08 45.72 o 4 13 0 507.77 526.12 86.68 o 5 13 0 18.33 -16.76 60.47 o 6 13 0 21.77 -20.44 96.56 o 7 13 0 119.61 47.41 155.05 o 0 14 0 8382.98 8403.32 311.18 o 1 14 0 5763.37 6130.85 183.35 o 2 14 0 102.79 117.25 37.36 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312.01 o 0 26 0 863.39 964.45 346.70 o 1 26 0 98.02 92.88 224.39 o 2 26 0 1.05 -179.11 323.22 o 3 26 0 142.69 -261.16 261.16 o 1 27 0 162.05 -182.87 182.87 o -8 1 1 7.54 -95.20 161.71 o -7 1 1 520.71 561.52 157.69 o -6 1 1 371.40 430.80 74.81 o -5 1 1 60.99 42.95 53.92 o -4 1 1 1929.34 1812.54 105.86 o -3 1 1 15157.88 15046.60 432.39 o -2 1 1 4090.12 4062.76 137.26 o 1 1 1 14354.61 13534.37 376.73 o 2 1 1 7857.80 8275.48 240.54 o 3 1 1 187.93 248.53 64.14 o 4 1 1 188.25 80.83 46.92 o 5 1 1 268.69 186.45 63.19 o 6 1 1 751.16 721.35 99.77 o 7 1 1 294.92 157.46 250.84 o 8 1 1 3.00 -29.83 203.27 o -8 2 1 3.87 -158.21 158.21 o -7 2 1 58.89 231.79 137.42 o -6 2 1 3565.07 3411.56 192.62 o -5 2 1 632.80 460.95 91.80 o -4 2 1 1051.66 935.71 70.86 o -3 2 1 14.18 8.57 31.45 o -2 2 1 127.61 189.51 53.00 o 1 2 1 2715.98 2706.07 92.66 o 2 2 1 813.20 866.65 50.05 o 3 2 1 16529.56 17584.93 522.10 o 4 2 1 1194.53 1221.52 81.75 o 5 2 1 251.66 261.13 58.64 o 6 2 1 68.58 -26.75 72.86 o 7 2 1 324.91 289.42 146.18 o 8 2 1 273.06 366.89 207.23 o -8 3 1 0.85 15.03 200.89 o -7 3 1 43.20 38.24 106.44 o -6 3 1 54.53 37.94 62.92 o -5 3 1 4.84 0.45 44.25 o -4 3 1 96.09 127.14 51.44 o -3 3 1 2884.58 2838.26 107.15 o -2 3 1 2413.73 2400.68 93.82 o -1 3 1 2913.76 2824.95 76.77 o 1 3 1 11646.90 11541.07 294.96 o 2 3 1 0.86 10.12 31.98 o 3 3 1 39.47 -11.93 35.23 o 4 3 1 43.52 -4.98 48.13 o 5 3 1 183.47 128.88 71.68 o 6 3 1 140.10 80.31 74.22 o 7 3 1 157.62 263.77 146.02 o 8 3 1 59.35 171.24 181.93 o -8 4 1 73.13 283.14 240.18 o -7 4 1 84.59 191.06 154.99 o -6 4 1 138.44 133.40 78.67 o -5 4 1 405.04 410.09 65.37 o -4 4 1 292.47 324.30 60.76 o -3 4 1 3.46 -3.62 51.90 o -2 4 1 16.64 96.17 26.14 o -1 4 1 4852.54 4692.96 122.16 o 0 4 1 1794.75 1701.06 57.51 o 1 4 1 3395.61 3405.66 93.41 o 2 4 1 262.90 320.74 53.70 o 3 4 1 8307.89 7980.07 242.45 o 4 4 1 5610.56 5533.71 205.26 o 5 4 1 3.53 -62.37 62.37 o 6 4 1 582.45 666.04 130.36 o 7 4 1 290.89 82.19 111.48 o 8 4 1 13.54 -156.35 323.77 o -8 5 1 34.37 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