data_2240963 _cell_angle_alpha 90.000 _cell_angle_beta 98.204 _cell_angle_gamma 90.000 _cell_length_a 27.9186 _cell_length_b 17.2843 _cell_length_c 10.7570 _exptl_crystal_F_000 2136.00 _reflns_d_resolution_high 0.7441 _cod_data_source_file xu5858Isup2.hkl _cod_data_source_block I _shelx_title ' saf10 in C 2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 461.09 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' 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 1 -23 0 0.89 -0.15 37.39 o 3 -23 0 22.73 -89.96 89.96 o 0 -22 0 13.30 -49.96 49.96 o 2 -22 0 32.02 27.64 35.57 o 4 -22 0 41.03 -40.02 42.19 o 6 -22 0 154.00 165.82 53.41 o 8 -22 0 170.35 253.04 57.24 o 10 -22 0 78.15 95.52 58.20 o 1 -21 0 88.55 -6.04 36.83 o 3 -21 0 125.11 111.86 40.23 o 5 -21 0 144.07 113.64 51.64 o 7 -21 0 218.12 232.61 93.38 o 9 -21 0 43.43 -12.75 49.25 o 11 -21 0 54.57 -33.40 43.47 o 13 -21 0 64.11 -11.51 49.87 o 15 -21 0 125.43 56.29 51.17 o 0 -20 0 618.29 629.83 71.76 o 2 -20 0 361.59 456.49 43.55 o 4 -20 0 408.19 498.61 46.02 o 6 -20 0 162.86 153.37 46.19 o 8 -20 0 45.30 40.00 48.76 o 10 -20 0 42.49 -47.37 74.63 o 12 -20 0 2.54 -47.24 47.24 o 14 -20 0 45.05 -5.73 54.70 o 16 -20 0 122.96 141.69 52.92 o 18 -20 0 201.65 206.71 59.27 o 1 -19 0 27.81 -14.40 28.30 o 3 -19 0 36.66 31.32 34.14 o 5 -19 0 308.38 362.57 44.84 o 7 -19 0 127.40 119.73 67.02 o 9 -19 0 31.85 16.23 42.39 o 11 -19 0 25.25 12.04 49.05 o 13 -19 0 5.22 -45.12 45.12 o 15 -19 0 136.85 45.31 54.51 o 17 -19 0 191.72 144.31 73.96 o 19 -19 0 197.78 173.17 57.09 o 21 -19 0 161.00 281.78 147.46 o 0 -18 0 713.20 812.00 65.63 o 2 -18 0 635.40 685.24 46.43 o 4 -18 0 461.11 494.59 42.17 o 6 -18 0 760.97 835.87 54.80 o 8 -18 0 1032.28 1015.80 70.76 o 10 -18 0 653.07 611.84 61.16 o 12 -18 0 251.95 264.59 52.84 o 14 -18 0 54.46 53.77 46.45 o 16 -18 0 107.44 160.42 57.58 o 18 -18 0 59.94 2.13 52.75 o 20 -18 0 139.93 141.73 55.54 o 22 -18 0 33.95 95.39 94.62 o 1 -17 0 226.42 234.52 29.59 o 3 -17 0 183.80 209.67 32.29 o 5 -17 0 44.50 81.28 26.36 o 7 -17 0 133.00 113.42 34.81 o 9 -17 0 676.45 791.16 62.25 o 11 -17 0 1083.28 1096.50 66.52 o 13 -17 0 477.44 509.02 51.52 o 15 -17 0 308.42 268.71 54.93 o 17 -17 0 219.23 338.09 57.56 o 19 -17 0 818.48 1076.02 93.62 o 21 -17 0 567.34 530.31 74.53 o 23 -17 0 175.83 296.71 68.99 o 25 -17 0 139.06 377.95 180.49 o 0 -16 0 636.63 603.50 64.99 o 2 -16 0 523.75 502.31 59.46 o 4 -16 0 2342.28 2330.06 68.33 o 6 -16 0 1815.93 1783.79 62.14 o 8 -16 0 389.34 375.44 36.34 o 10 -16 0 494.38 535.82 43.52 o 12 -16 0 1435.97 1510.76 82.72 o 14 -16 0 934.85 1026.36 74.95 o 16 -16 0 408.66 515.48 61.11 o 18 -16 0 428.28 466.46 61.32 o 20 -16 0 3.61 -8.57 66.93 o 22 -16 0 92.70 187.70 278.22 o 24 -16 0 17.59 63.80 69.89 o 26 -16 0 68.50 170.79 144.40 o 1 -15 0 515.27 529.52 36.43 o 3 -15 0 731.93 686.33 43.93 o 5 -15 0 1610.68 1497.97 50.52 o 7 -15 0 876.80 982.54 45.31 o 9 -15 0 1037.33 1176.29 107.04 o 11 -15 0 1763.90 1699.97 103.63 o 13 -15 0 1599.45 1450.01 79.61 o 15 -15 0 794.03 764.24 66.46 o 17 -15 0 239.45 183.02 47.92 o 19 -15 0 22.98 28.92 49.31 o 21 -15 0 176.37 244.12 57.04 o 23 -15 0 31.01 125.83 142.42 o 25 -15 0 78.42 281.36 231.44 o 27 -15 0 122.27 197.60 72.22 o 0 -14 0 192.62 205.59 35.07 o 2 -14 0 130.05 122.35 20.31 o 4 -14 0 493.64 528.22 30.06 o 6 -14 0 441.89 503.40 32.31 o 8 -14 0 924.67 1052.00 48.19 o 10 -14 0 829.93 951.15 46.41 o 12 -14 0 1501.40 1573.41 73.98 o 14 -14 0 2898.66 2817.41 95.57 o 16 -14 0 2263.77 2298.27 130.03 o 18 -14 0 900.45 959.22 75.17 o 20 -14 0 533.20 664.20 70.17 o 22 -14 0 108.58 162.52 79.78 o 24 -14 0 171.93 188.47 66.48 o 26 -14 0 65.60 146.53 148.69 o 28 -14 0 300.19 349.03 79.52 o 1 -13 0 177.35 155.15 17.92 o 3 -13 0 1753.12 1648.55 45.03 o 5 -13 0 4222.91 4103.43 81.45 o 7 -13 0 3893.98 3831.60 83.27 o 9 -13 0 1408.96 1385.87 52.87 o 11 -13 0 1759.20 1872.80 61.24 o 13 -13 0 1240.21 1272.35 72.39 o 15 -13 0 1542.35 1467.99 74.71 o 17 -13 0 2756.99 2824.81 99.74 o 19 -13 0 1268.00 1199.92 95.28 o 21 -13 0 362.53 292.84 61.35 o 23 -13 0 298.55 401.27 67.95 o 25 -13 0 61.81 38.07 59.22 o 27 -13 0 27.61 35.78 89.67 o 29 -13 0 120.30 76.60 60.42 o 0 -12 0 3801.78 3458.36 90.25 o 2 -12 0 3771.61 3438.15 62.42 o 4 -12 0 3489.38 3260.20 65.61 o 6 -12 0 3135.97 3046.39 64.02 o 8 -12 0 3645.65 3627.29 87.01 o 10 -12 0 356.80 356.96 33.61 o 12 -12 0 677.27 671.93 45.42 o 14 -12 0 1214.64 1138.94 59.64 o 16 -12 0 2126.19 2013.74 80.03 o 18 -12 0 6283.08 6249.42 202.20 o 20 -12 0 2140.43 2043.60 115.51 o 22 -12 0 502.49 472.89 72.45 o 24 -12 0 336.31 317.53 82.76 o 26 -12 0 0.37 49.80 56.72 o 28 -12 0 47.88 131.06 64.08 o 30 -12 0 340.04 317.62 73.36 o 1 -11 0 883.13 834.73 28.44 o 3 -11 0 5253.90 5188.06 89.54 o 5 -11 0 6466.36 6298.95 111.90 o 7 -11 0 3972.86 3874.96 134.71 o 9 -11 0 2495.02 2320.90 72.63 o 11 -11 0 181.87 226.99 31.99 o 13 -11 0 861.97 901.42 54.19 o 15 -11 0 1363.57 1244.07 60.96 o 17 -11 0 1020.75 1027.41 59.40 o 19 -11 0 3666.98 3864.48 208.63 o 21 -11 0 2046.56 2077.89 164.64 o 23 -11 0 1373.13 1403.59 101.87 o 25 -11 0 2202.90 1794.17 110.15 o 27 -11 0 637.66 470.38 114.07 o 29 -11 0 480.83 499.71 94.29 o 31 -11 0 52.47 64.91 69.76 o 0 -10 0 36347.95 36596.98 649.80 o 2 -10 0 18534.35 18231.44 247.59 o 4 -10 0 3928.86 3340.88 63.90 o 6 -10 0 1123.82 1006.22 34.07 o 8 -10 0 24.60 25.21 15.46 o 10 -10 0 2647.35 2585.41 66.05 o 12 -10 0 1413.75 1439.93 62.41 o 14 -10 0 2588.23 2703.15 84.77 o 16 -10 0 1944.87 1864.81 71.27 o 18 -10 0 306.24 254.42 50.85 o 20 -10 0 964.81 1119.35 168.08 o 22 -10 0 256.77 165.61 64.29 o 24 -10 0 396.00 295.13 58.21 o 26 -10 0 95.62 141.48 58.30 o 28 -10 0 26.69 -2.91 50.93 o 30 -10 0 131.97 10.97 63.01 o 32 -10 0 93.48 -20.94 137.89 o 1 -9 0 933.34 1000.09 26.01 o 3 -9 0 1636.32 1521.73 34.26 o 5 -9 0 640.59 622.02 25.25 o 7 -9 0 1048.75 1037.10 36.82 o 9 -9 0 1101.32 1127.14 51.12 o 11 -9 0 805.23 915.56 40.04 o 13 -9 0 93.08 89.51 23.54 o 15 -9 0 1379.22 1383.94 60.87 o 17 -9 0 1365.04 1565.35 109.50 o 19 -9 0 620.74 595.20 51.40 o 21 -9 0 1824.36 1722.64 99.07 o 23 -9 0 1898.99 1908.71 106.89 o 25 -9 0 2377.09 2157.71 129.91 o 27 -9 0 2042.83 2084.69 117.29 o 29 -9 0 242.45 167.11 78.14 o 31 -9 0 680.91 625.17 132.57 o 33 -9 0 248.75 78.27 164.89 o 0 -8 0 12782.73 11730.47 219.40 o 2 -8 0 9057.53 8646.78 122.60 o 4 -8 0 11303.05 10904.74 262.93 o 6 -8 0 5708.52 5760.36 107.48 o 8 -8 0 4292.42 4024.26 72.43 o 10 -8 0 2915.46 3127.84 98.52 o 12 -8 0 1959.80 2074.17 54.39 o 14 -8 0 939.50 938.08 52.71 o 16 -8 0 1167.64 1046.21 66.49 o 18 -8 0 1038.57 1052.56 64.91 o 20 -8 0 1895.00 1780.08 76.98 o 22 -8 0 660.87 564.73 57.73 o 24 -8 0 75.69 86.93 48.29 o 26 -8 0 502.28 494.57 78.15 o 28 -8 0 920.16 889.53 82.54 o 30 -8 0 27.79 -9.68 86.04 o 32 -8 0 321.17 256.21 129.46 o 34 -8 0 281.43 250.59 107.68 o 1 -7 0 995.62 969.40 23.26 o 3 -7 0 10685.22 10941.59 176.48 o 5 -7 0 5077.07 4834.95 79.18 o 7 -7 0 4267.00 4395.73 115.45 o 9 -7 0 4450.60 4174.06 76.37 o 11 -7 0 1669.72 1757.46 65.28 o 13 -7 0 6003.57 6208.59 170.15 o 15 -7 0 1615.69 1678.85 63.87 o 17 -7 0 134.07 150.46 30.30 o 19 -7 0 3334.94 3224.35 104.32 o 21 -7 0 2385.59 2247.29 84.90 o 23 -7 0 664.78 655.92 55.80 o 25 -7 0 493.73 493.07 65.65 o 27 -7 0 644.23 726.00 106.16 o 29 -7 0 1518.36 1599.49 148.39 o 31 -7 0 348.77 348.14 113.05 o 33 -7 0 371.67 478.42 115.03 o 35 -7 0 291.56 331.21 115.97 o 0 -6 0 38950.99 40093.60 704.74 o 2 -6 0 7419.36 7101.71 100.07 o 4 -6 0 2287.22 2224.02 47.32 o 6 -6 0 6438.07 6023.64 105.74 o 8 -6 0 4588.06 4215.24 97.76 o 10 -6 0 18186.21 18494.36 368.14 o 12 -6 0 4320.46 4058.56 100.66 o 14 -6 0 5728.40 5379.79 122.63 o 16 -6 0 9005.75 8926.84 177.78 o 18 -6 0 6129.69 5922.55 129.03 o 20 -6 0 45.17 65.10 27.13 o 22 -6 0 107.82 83.65 32.37 o 24 -6 0 468.54 497.60 50.68 o 26 -6 0 484.98 429.89 55.35 o 28 -6 0 510.40 409.17 95.22 o 30 -6 0 877.90 818.64 108.31 o 32 -6 0 493.24 262.83 97.25 o 34 -6 0 183.39 214.09 100.65 o 1 -5 0 43787.83 46943.40 607.61 o 3 -5 0 3363.16 3457.82 62.05 o 5 -5 0 3764.13 3383.56 60.74 o 7 -5 0 15910.17 14886.99 270.21 o 9 -5 0 1460.28 1185.82 30.43 o 11 -5 0 21035.12 22106.92 314.88 o 13 -5 0 12932.56 13067.36 220.89 o 15 -5 0 3475.73 3609.17 81.88 o 17 -5 0 1988.13 2048.22 64.05 o 19 -5 0 363.34 365.29 28.97 o 21 -5 0 562.33 551.39 35.05 o 23 -5 0 36.97 73.62 30.60 o 25 -5 0 212.28 224.87 39.98 o 27 -5 0 704.78 630.54 61.60 o 29 -5 0 513.78 378.80 104.53 o 31 -5 0 756.56 819.26 119.04 o 33 -5 0 265.57 377.75 101.77 o 35 -5 0 178.23 233.04 94.43 o 0 -4 0 100203.60 112498.20 2018.95 o 2 -4 0 4780.14 5061.72 76.96 o 4 -4 0 6205.85 6632.74 106.98 o 6 -4 0 4069.99 4274.96 77.31 o 8 -4 0 9410.22 9785.80 148.97 o 10 -4 0 531.68 583.00 16.51 o 12 -4 0 13085.96 13627.38 313.12 o 14 -4 0 19930.40 19909.50 313.31 o 16 -4 0 6644.11 6372.22 123.84 o 18 -4 0 6462.01 6398.96 125.69 o 20 -4 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