data_2240772 _cell_angle_alpha 90.000 _cell_angle_beta 98.154 _cell_angle_gamma 90.000 _cell_length_a 11.7430 _cell_length_b 17.3066 _cell_length_c 14.1086 _exptl_crystal_F_000 1476.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file xu5850Isup2.hkl _cod_data_source_block I _shelx_title ' A in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.97 _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 49032.89 53729.09 1466.62 o 3 0 0 5962.49 6595.64 142.64 o 4 0 0 14245.97 14761.11 304.57 o 5 0 0 7957.53 8907.05 198.17 o 7 0 0 104.09 135.58 38.03 o 8 0 0 378.86 188.49 49.60 o 9 0 0 17272.86 17240.60 539.03 o 10 0 0 303.05 181.88 64.48 o 11 0 0 5613.19 5492.32 186.23 o 12 0 0 2529.94 2398.49 136.92 o 13 0 0 896.45 740.29 92.14 o 14 0 0 555.17 471.41 95.70 o 15 0 0 1343.05 1167.34 196.76 o 2 1 0 28.17 72.99 8.05 o 3 1 0 3878.83 3959.09 74.72 o 4 1 0 348.96 326.57 27.48 o 5 1 0 372.71 384.96 24.68 o 6 1 0 129.96 73.84 19.67 o 7 1 0 285.34 390.22 62.83 o 8 1 0 3790.42 3716.56 115.16 o 9 1 0 1.10 -31.47 31.47 o 10 1 0 393.04 469.24 84.33 o 11 1 0 648.03 548.08 70.15 o 12 1 0 749.75 693.54 67.12 o 13 1 0 868.17 720.31 69.21 o 14 1 0 111.12 29.53 64.33 o 15 1 0 657.72 851.06 107.45 o 2 2 0 5608.27 5692.50 78.89 o 3 2 0 21.09 89.09 10.40 o 4 2 0 5923.83 5618.58 83.54 o 5 2 0 107.60 87.95 14.78 o 6 2 0 5049.74 5213.48 95.50 o 7 2 0 732.60 698.54 61.37 o 8 2 0 107.43 75.88 36.15 o 9 2 0 1160.39 1190.58 116.57 o 10 2 0 588.84 542.70 50.32 o 11 2 0 0.57 -17.28 53.61 o 12 2 0 239.18 147.09 52.29 o 13 2 0 1655.27 1698.79 105.38 o 14 2 0 113.18 138.18 122.91 o 15 2 0 126.11 170.99 143.67 o 1 3 0 33.66 23.48 4.07 o 2 3 0 41348.42 48393.35 521.31 o 3 3 0 10995.14 11886.39 136.26 o 4 3 0 64.34 70.99 10.68 o 5 3 0 3466.78 3372.09 65.06 o 6 3 0 58.80 91.97 16.94 o 7 3 0 216.84 209.49 26.73 o 8 3 0 733.13 758.42 49.44 o 10 3 0 248.47 190.99 41.90 o 11 3 0 3845.56 3753.62 117.82 o 12 3 0 7.72 48.49 115.74 o 13 3 0 321.92 234.13 62.51 o 14 3 0 3051.51 3371.42 235.39 o 0 4 0 3192.12 3690.50 48.97 o 1 4 0 378.36 578.51 11.01 o 2 4 0 89625.22 104039.95 919.92 o 3 4 0 2005.52 2208.29 49.80 o 4 4 0 26846.32 28372.91 369.53 o 5 4 0 3992.04 4079.92 75.03 o 6 4 0 90.66 86.52 21.27 o 7 4 0 12269.15 11689.24 249.40 o 8 4 0 2053.66 2086.58 72.51 o 9 4 0 727.50 610.13 97.55 o 10 4 0 500.80 528.96 69.73 o 11 4 0 15.38 27.11 43.40 o 12 4 0 524.32 411.31 68.71 o 13 4 0 3543.15 3723.05 149.78 o 14 4 0 42.40 53.35 101.61 o 1 5 0 3489.61 3522.29 35.00 o 2 5 0 44564.98 52452.02 512.23 o 3 5 0 11988.29 13550.20 165.16 o 4 5 0 14094.62 13878.76 188.23 o 5 5 0 2214.14 2002.40 46.19 o 6 5 0 1424.19 1088.02 37.15 o 7 5 0 1695.80 1694.24 50.03 o 8 5 0 362.06 387.62 39.16 o 9 5 0 117.02 121.16 36.48 o 10 5 0 290.19 310.57 57.15 o 11 5 0 1178.49 1124.11 82.89 o 12 5 0 1843.89 1795.29 101.99 o 13 5 0 403.21 527.59 91.57 o 14 5 0 229.32 361.94 100.51 o 0 6 0 7820.62 7430.52 94.50 o 1 6 0 3503.12 3297.31 35.95 o 2 6 0 16003.46 18800.10 175.08 o 3 6 0 3501.36 4114.02 54.89 o 4 6 0 132.85 186.95 14.50 o 5 6 0 40.37 69.30 26.29 o 6 6 0 360.05 401.83 37.71 o 7 6 0 18.62 43.63 22.81 o 8 6 0 526.74 466.97 42.88 o 9 6 0 774.87 835.41 73.58 o 10 6 0 765.35 785.93 88.22 o 11 6 0 458.38 504.67 53.91 o 12 6 0 16.46 67.61 55.52 o 13 6 0 42.92 41.54 78.38 o 14 6 0 88.59 85.26 96.03 o 1 7 0 563.92 386.97 12.78 o 2 7 0 15024.06 15240.18 164.70 o 3 7 0 2454.92 2381.54 37.02 o 4 7 0 128.66 142.66 13.67 o 5 7 0 218.77 188.41 26.31 o 6 7 0 41.32 46.33 24.49 o 7 7 0 6959.93 6489.92 182.35 o 8 7 0 3069.04 3101.02 119.80 o 9 7 0 1114.75 1205.37 120.70 o 10 7 0 224.64 229.88 54.28 o 11 7 0 651.25 715.59 88.48 o 12 7 0 3466.12 3699.49 266.21 o 13 7 0 10.43 2.05 84.28 o 14 7 0 270.85 216.04 79.45 o 0 8 0 2005.58 1851.21 39.98 o 1 8 0 12537.60 12101.63 134.00 o 2 8 0 11991.61 12568.47 128.10 o 3 8 0 1477.54 1064.81 25.49 o 4 8 0 9290.75 9783.92 139.90 o 5 8 0 6154.65 5861.52 107.96 o 6 8 0 757.04 606.82 99.21 o 7 8 0 431.20 482.32 47.58 o 8 8 0 1324.97 1329.16 71.20 o 9 8 0 250.16 229.70 41.25 o 10 8 0 6477.72 6595.79 166.99 o 11 8 0 341.69 389.68 56.88 o 12 8 0 681.77 737.79 133.76 o 13 8 0 558.59 545.67 75.82 o 14 8 0 321.04 206.46 107.35 o 1 9 0 5688.12 5636.29 74.36 o 2 9 0 13485.03 14050.08 168.39 o 3 9 0 1865.44 1893.08 40.85 o 4 9 0 2942.97 3114.29 73.17 o 5 9 0 3396.29 3189.85 77.67 o 6 9 0 2.98 32.42 28.01 o 7 9 0 21.15 38.55 32.13 o 8 9 0 301.81 281.49 41.72 o 9 9 0 615.05 578.17 90.68 o 10 9 0 279.82 188.37 49.31 o 11 9 0 3330.69 3103.83 125.56 o 12 9 0 62.04 107.18 64.41 o 13 9 0 5.93 -73.13 73.13 o 0 10 0 1983.79 1779.97 54.58 o 1 10 0 94.58 155.36 15.41 o 2 10 0 0.40 2.26 12.81 o 3 10 0 2745.88 2677.55 51.54 o 4 10 0 2148.31 2358.60 52.63 o 5 10 0 778.02 896.90 66.14 o 6 10 0 1400.18 1365.35 69.39 o 7 10 0 2.08 25.82 39.99 o 8 10 0 590.56 615.94 78.76 o 9 10 0 2152.60 2002.16 145.80 o 10 10 0 998.21 996.83 89.05 o 11 10 0 64.90 42.30 56.93 o 12 10 0 407.50 345.37 69.33 o 13 10 0 22.18 24.04 77.73 o 1 11 0 1754.97 1843.08 42.35 o 2 11 0 870.47 861.07 32.58 o 3 11 0 156.40 145.03 21.22 o 4 11 0 3139.01 3086.84 80.43 o 5 11 0 4777.72 4644.72 95.42 o 6 11 0 2303.21 2106.34 82.97 o 7 11 0 248.15 292.85 44.12 o 8 11 0 13.30 -16.74 57.87 o 9 11 0 44.37 86.26 63.85 o 10 11 0 4.29 39.01 53.87 o 11 11 0 122.95 189.65 65.29 o 12 11 0 0.28 -66.30 70.97 o 13 11 0 19.18 -16.19 136.41 o 0 12 0 19936.41 20459.06 357.24 o 1 12 0 5483.03 5608.32 87.35 o 2 12 0 480.80 559.12 31.19 o 3 12 0 11121.98 10700.31 208.68 o 4 12 0 25.52 55.57 23.44 o 5 12 0 1645.79 1548.64 57.96 o 6 12 0 1818.09 1972.30 83.85 o 7 12 0 2.86 33.09 43.83 o 8 12 0 3110.41 3197.31 114.21 o 9 12 0 3828.39 4185.90 138.47 o 10 12 0 19.72 -53.25 58.79 o 11 12 0 108.92 92.94 69.08 o 12 12 0 2665.95 2696.45 148.56 o 1 13 0 32.22 31.69 18.31 o 2 13 0 40.53 56.27 21.76 o 3 13 0 215.23 252.39 26.10 o 4 13 0 302.77 268.63 35.08 o 5 13 0 209.49 215.28 31.10 o 6 13 0 173.30 133.79 41.36 o 7 13 0 1547.40 1348.70 97.62 o 8 13 0 940.58 946.47 83.69 o 9 13 0 1416.93 1491.85 101.77 o 10 13 0 60.93 66.50 61.36 o 11 13 0 390.85 430.86 100.58 o 12 13 0 655.81 422.44 117.12 o 0 14 0 5878.16 6195.50 238.10 o 1 14 0 12854.07 13881.37 198.95 o 2 14 0 134.62 117.66 22.10 o 3 14 0 132.59 125.72 25.08 o 4 14 0 2782.21 2639.40 75.75 o 5 14 0 1398.08 1312.64 62.51 o 6 14 0 50.44 22.43 43.21 o 7 14 0 1144.66 1048.45 82.83 o 8 14 0 383.91 329.71 56.26 o 9 14 0 1310.76 1007.10 117.15 o 10 14 0 2420.89 2425.25 143.12 o 11 14 0 5.54 -23.93 84.36 o 1 15 0 486.59 574.29 44.74 o 2 15 0 1022.46 1131.02 60.87 o 3 15 0 637.64 764.98 53.45 o 4 15 0 176.50 236.63 36.48 o 5 15 0 21.34 41.73 33.56 o 6 15 0 277.28 123.09 52.57 o 7 15 0 1386.74 1439.77 108.05 o 8 15 0 60.28 -38.27 56.18 o 9 15 0 14.49 1.26 62.29 o 10 15 0 21.66 8.64 70.34 o 11 15 0 231.35 439.82 180.23 o 0 16 0 52.01 75.58 33.77 o 1 16 0 3640.03 3798.94 78.00 o 2 16 0 2425.09 2295.95 85.41 o 3 16 0 405.31 380.33 35.38 o 4 16 0 4489.50 4556.07 171.36 o 5 16 0 3071.10 3034.16 107.22 o 6 16 0 99.85 1.55 62.33 o 7 16 0 6431.92 6615.16 173.95 o 8 16 0 227.66 207.39 64.92 o 9 16 0 8.02 127.32 114.09 o 10 16 0 949.00 679.44 105.22 o 1 17 0 62.66 54.81 26.74 o 2 17 0 594.25 721.92 46.78 o 3 17 0 825.63 970.99 70.06 o 4 17 0 1145.19 1230.10 111.09 o 5 17 0 4.54 30.48 39.94 o 6 17 0 134.16 69.25 52.48 o 7 17 0 896.40 792.34 77.84 o 8 17 0 10.00 7.91 84.65 o 9 17 0 599.85 643.52 79.05 o 0 18 0 27.33 15.48 40.23 o 1 18 0 319.83 369.38 37.05 o 2 18 0 571.00 537.91 41.09 o 3 18 0 2991.80 3018.35 95.48 o 4 18 0 620.09 551.42 60.04 o 5 18 0 219.99 257.48 46.49 o 6 18 0 617.76 690.24 77.13 o 7 18 0 99.41 34.06 61.06 o 8 18 0 949.33 922.42 105.67 o 9 18 0 39.14 -155.42 155.42 o 1 19 0 241.88 319.85 36.83 o 2 19 0 1026.58 885.49 65.59 o 3 19 0 35.15 11.17 42.73 o 4 19 0 412.88 369.86 49.87 o 5 19 0 1895.78 2069.95 113.83 o 6 19 0 850.22 859.04 113.20 o 7 19 0 199.53 87.02 68.71 o 8 19 0 173.68 114.09 150.46 o 0 20 0 2514.02 2457.95 269.51 o 1 20 0 706.64 679.11 72.27 o 2 20 0 2064.23 2229.08 108.49 o 3 20 0 1396.72 1306.02 87.47 o 4 20 0 511.88 523.89 61.50 o 5 20 0 956.28 867.85 85.95 o 6 20 0 747.29 766.99 79.52 o 1 21 0 146.67 97.04 42.92 o 2 21 0 894.25 1118.82 79.66 o 3 21 0 583.22 480.43 58.06 o 4 21 0 93.50 -0.72 68.04 o 5 21 0 588.28 527.39 80.95 o 0 22 0 374.93 432.14 94.17 o 1 22 0 1.86 37.16 83.58 o 2 22 0 4.67 53.58 56.99 o 3 22 0 25.80 96.17 72.79 o -15 1 1 5.16 -21.19 105.93 o -14 1 1 1588.75 1536.97 107.18 o -13 1 1 1679.83 1521.40 106.35 o -12 1 1 1487.94 1427.18 94.30 o -11 1 1 6734.04 7060.06 173.61 o -10 1 1 46.12 37.37 78.54 o -9 1 1 730.14 754.35 69.45 o -8 1 1 9069.68 9279.20 314.16 o -7 1 1 157.09 116.09 27.99 o -6 1 1 3762.01 3827.95 108.11 o -5 1 1 4880.11 4475.97 104.05 o -4 1 1 633.79 565.55 24.57 o -3 1 1 16521.00 18928.20 269.92 o -2 1 1 2859.80 3372.88 179.40 o 2 1 1 5493.62 4846.84 106.44 o 3 1 1 9468.74 9229.20 123.66 o 4 1 1 11695.52 12699.68 170.10 o 5 1 1 1014.51 968.31 29.28 o 6 1 1 29002.37 30098.41 439.68 o 7 1 1 159.62 201.43 26.49 o 8 1 1 735.44 853.07 52.85 o 9 1 1 5963.16 5926.61 139.09 o 10 1 1 472.92 307.54 87.63 o 11 1 1 1096.81 1076.21 75.18 o 12 1 1 1015.41 1062.84 81.62 o 13 1 1 704.98 968.70 101.28 o 14 1 1 291.10 277.01 78.81 o -15 2 1 121.64 20.47 88.96 o -14 2 1 2173.79 2075.54 124.71 o -13 2 1 2085.12 2013.35 112.34 o -12 2 1 1410.49 1202.75 89.97 o -11 2 1 2483.32 2390.42 123.14 o -10 2 1 2796.73 2689.84 120.50 o -9 2 1 88.76 94.52 40.36 o -8 2 1 663.59 677.38 49.00 o -7 2 1 1164.48 1043.67 58.62 o -6 2 1 423.47 381.20 31.06 o -5 2 1 726.47 629.38 37.27 o -4 2 1 861.94 1121.63 32.93 o -3 2 1 75.95 203.75 14.61 o -2 2 1 6212.72 5513.74 123.90 o -1 2 1 2730.00 2725.87 62.35 o 1 2 1 68.61 59.52 24.80 o 2 2 1 1473.81 1388.76 30.28 o 3 2 1 21924.27 23130.89 342.61 o 4 2 1 220.53 354.80 28.68 o 5 2 1 119.87 203.85 18.59 o 6 2 1 1295.95 1204.35 40.65 o 7 2 1 148.92 181.01 23.22 o 8 2 1 4311.36 4183.43 104.29 o 9 2 1 147.88 70.57 43.74 o 10 2 1 66.50 36.17 37.89 o 11 2 1 402.13 297.11 48.58 o 12 2 1 1512.49 1769.94 119.49 o 13 2 1 113.12 174.10 64.43 o 14 2 1 949.40 901.78 88.91 o -15 3 1 7.47 72.81 111.47 o -14 3 1 57.70 -21.72 76.83 o -13 3 1 698.66 652.58 81.68 o -12 3 1 2312.47 2178.28 102.42 o -11 3 1 669.12 615.86 65.91 o -10 3 1 5396.01 5508.45 139.10 o -9 3 1 1241.14 1172.25 76.67 o -8 3 1 5.08 17.29 24.90 o -7 3 1 4753.26 4661.48 108.80 o -6 3 1 340.84 417.57 29.47 o -5 3 1 3679.78 3526.54 68.97 o -4 3 1 2187.47 2178.33 55.88 o -3 3 1 6733.68 6765.30 87.91 o -2 3 1 10616.84 10830.68 122.05 o -1 3 1 50220.93 57463.54 857.72 o 0 3 1 2360.46 2120.46 28.82 o 1 3 1 11.57 3.00 5.43 o 2 3 1 98926.29 112182.65 1603.23 o 3 3 1 789.14 749.66 25.57 o 4 3 1 11020.23 10494.85 245.71 o 5 3 1 7844.36 8290.77 131.79 o 6 3 1 2577.06 2641.81 69.59 o 7 3 1 106.72 43.99 21.18 o 8 3 1 7344.57 7392.39 196.86 o 9 3 1 363.90 452.22 56.48 o 10 3 1 2749.99 2847.58 93.22 o 11 3 1 1420.78 1478.18 85.07 o 12 3 1 160.67 320.63 71.74 o 13 3 1 1811.27 2156.61 168.87 o 14 3 1 127.75 172.72 71.85 o -14 4 1 241.70 184.91 87.75 o -13 4 1 174.90 232.69 97.54 o -12 4 1 249.10 257.29 195.11 o -11 4 1 277.82 150.46 77.71 o -10 4 1 1476.61 1442.47 73.40 o -9 4 1 8391.23 8345.01 178.74 o -8 4 1 2533.48 2254.23 107.47 o -7 4 1 2901.21 2928.26 80.70 o -6 4 1 2617.50 2373.68 59.90 o -5 4 1 2013.64 1967.62 48.21 o -4 4 1 90.50 47.09 11.20 o -3 4 1 4540.64 4824.02 55.59 o -2 4 1 3543.73 3661.61 38.08 o -1 4 1 2877.63 2790.42 34.23 o 0 4 1 35726.89 39878.54 320.33 o 1 4 1 15385.22 15836.83 194.72 o 2 4 1 139107.80 161105.80 2078.99 o 3 4 1 55.12 27.80 11.40 o 4 4 1 14423.05 16106.82 367.39 o 5 4 1 1253.93 1546.28 64.02 o 6 4 1 220.20 262.03 53.74 o 7 4 1 3741.35 3479.10 116.12 o 8 4 1 164.91 158.31 29.59 o 9 4 1 1598.35 1657.92 67.87 o 10 4 1 657.62 778.28 69.64 o 11 4 1 2653.66 2753.15 102.45 o 12 4 1 786.05 909.47 90.06 o 13 4 1 312.88 332.79 90.39 o 14 4 1 790.56 1079.53 141.72 o -14 5 1 182.90 56.68 121.09 o -13 5 1 2114.70 2206.48 116.72 o -12 5 1 15.30 -17.74 63.51 o -11 5 1 58.24 0.91 54.62 o -10 5 1 2240.35 2163.84 84.35 o -9 5 1 247.84 281.39 37.61 o -8 5 1 2696.20 2702.32 82.93 o -7 5 1 1830.79 1766.89 53.05 o -6 5 1 1016.93 998.77 37.89 o -5 5 1 13.54 3.18 12.39 o -4 5 1 3894.65 3365.13 52.85 o -3 5 1 3637.76 3829.49 48.25 o -2 5 1 7684.58 7810.93 73.78 o -1 5 1 28.53 49.69 5.35 o 0 5 1 2010.98 1998.00 22.70 o 1 5 1 21064.62 23780.10 218.23 o 2 5 1 99666.02 110023.51 1549.02 o 3 5 1 1265.88 1324.31 44.72 o 4 5 1 11652.34 12692.99 286.90 o 5 5 1 3429.53 2735.12 90.47 o 6 5 1 678.07 769.22 54.80 o 7 5 1 2058.93 1944.33 85.64 o 8 5 1 763.93 911.05 114.09 o 9 5 1 104.73 64.95 42.51 o 10 5 1 143.85 95.05 50.05 o 11 5 1 376.99 532.30 100.91 o 12 5 1 574.42 601.43 68.55 o 13 5 1 916.75 977.81 113.26 o 14 5 1 73.39 190.15 101.62 o -14 6 1 1988.95 1913.65 132.45 o -13 6 1 1.78 -6.59 58.62 o -12 6 1 5942.07 5806.29 204.56 o -11 6 1 130.37 121.00 42.73 o -10 6 1 741.53 646.81 57.72 o -9 6 1 2316.23 2305.52 100.80 o -8 6 1 168.60 138.79 28.91 o -7 6 1 208.36 204.63 27.16 o -6 6 1 3771.10 3571.43 67.22 o -5 6 1 1798.62 1697.60 47.50 o -4 6 1 452.51 406.45 25.43 o -3 6 1 10533.17 11111.47 120.33 o -2 6 1 2125.42 2139.43 31.57 o -1 6 1 12.20 16.21 5.76 o 0 6 1 4463.98 4185.44 41.30 o 1 6 1 77.54 54.86 6.28 o 2 6 1 2888.44 2881.77 44.14 o 3 6 1 6521.66 5944.13 103.97 o 4 6 1 21831.07 22830.62 494.24 o 5 6 1 35.60 52.53 24.95 o 6 6 1 90.78 101.11 42.99 o 7 6 1 717.29 696.11 95.90 o 8 6 1 791.95 787.08 70.86 o 9 6 1 38.12 88.90 42.57 o 10 6 1 1001.76 1062.35 93.34 o 11 6 1 570.74 503.21 78.54 o 12 6 1 570.14 516.58 80.44 o 13 6 1 3084.20 3388.43 174.96 o 14 6 1 12.78 73.97 252.98 o -14 7 1 546.24 524.45 83.99 o -13 7 1 26.60 69.64 64.63 o -12 7 1 369.22 416.07 61.38 o -11 7 1 84.48 146.69 43.91 o -10 7 1 111.17 136.05 33.24 o -9 7 1 252.65 186.98 31.04 o -8 7 1 974.85 900.99 49.62 o -7 7 1 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