data_2241003 _cell_angle_alpha 90.000 _cell_angle_beta 96.414 _cell_angle_gamma 90.000 _cell_length_a 12.2150 _cell_length_b 15.1836 _cell_length_c 17.1801 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.8374 _cod_data_source_file tk5371Isup2.hkl _cod_data_source_block I _shelx_title ' 14AN029_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 365.12 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 1884.79 1877.99 101.29 o 4 0 0 56711.80 49894.53 2426.05 o 6 0 0 1052.27 889.66 36.86 o 8 0 0 2582.48 2300.13 108.25 o 10 0 0 30727.01 31933.30 487.20 o 12 0 0 6556.25 6622.27 125.13 o 14 0 0 1530.65 1563.10 32.14 o 1 1 0 22313.42 21259.88 1033.18 o 2 1 0 12867.81 11774.28 407.05 o 3 1 0 9502.53 8528.25 299.24 o 4 1 0 2393.42 2214.06 85.63 o 5 1 0 28781.92 23432.53 924.56 o 6 1 0 12828.09 10810.60 335.71 o 7 1 0 5871.29 5173.60 138.74 o 8 1 0 447.24 464.72 20.26 o 9 1 0 31772.30 32981.62 418.80 o 10 1 0 6948.21 7258.51 81.59 o 11 1 0 4814.53 4944.78 64.96 o 12 1 0 50.38 59.32 3.97 o 13 1 0 78.32 100.03 4.67 o 14 1 0 691.55 671.16 11.37 o 0 2 0 696.73 854.30 30.65 o 1 2 0 4993.47 5278.19 261.14 o 2 2 0 10572.20 10601.67 522.47 o 3 2 0 5096.68 4458.57 159.44 o 4 2 0 333.51 297.05 19.71 o 5 2 0 10334.52 8363.51 251.95 o 6 2 0 12916.86 11184.96 342.50 o 7 2 0 4203.55 3708.30 101.70 o 8 2 0 256.36 246.43 14.75 o 9 2 0 3052.72 3343.77 40.34 o 10 2 0 91.09 123.42 5.01 o 11 2 0 9563.69 10164.92 163.06 o 12 2 0 4551.69 4847.10 69.87 o 13 2 0 825.44 790.84 13.98 o 14 2 0 749.49 689.04 14.18 o 1 3 0 1059.82 1011.34 58.10 o 2 3 0 17492.04 18213.07 891.29 o 3 3 0 16899.37 15805.66 946.43 o 4 3 0 5055.75 4436.34 233.95 o 5 3 0 28070.17 27364.97 1347.93 o 6 3 0 28797.02 24632.10 627.93 o 7 3 0 17805.29 16830.47 542.17 o 8 3 0 14168.69 14664.84 296.13 o 9 3 0 877.49 917.52 15.48 o 10 3 0 11964.95 12698.00 158.78 o 11 3 0 1372.20 1433.49 23.35 o 12 3 0 232.13 258.39 9.44 o 13 3 0 268.04 274.67 7.64 o 14 3 0 823.13 751.43 17.42 o 0 4 0 495.22 516.61 20.36 o 1 4 0 76026.07 78476.44 2698.49 o 2 4 0 215.04 291.14 27.23 o 3 4 0 25041.17 25405.87 1244.61 o 4 4 0 4480.09 4867.24 256.20 o 5 4 0 843.31 845.17 65.34 o 6 4 0 198.62 138.88 32.25 o 7 4 0 49.47 43.12 8.15 o 8 4 0 2.40 18.83 2.52 o 9 4 0 4325.85 4527.16 58.94 o 10 4 0 27.98 40.20 3.41 o 11 4 0 2027.88 2037.30 29.22 o 12 4 0 1369.35 1374.34 23.51 o 13 4 0 12646.50 12077.00 190.36 o 14 4 0 960.70 938.93 29.23 o 1 5 0 1878.32 2097.33 118.38 o 2 5 0 1592.81 2055.70 112.39 o 3 5 0 7331.73 7379.20 244.13 o 4 5 0 47697.76 47570.05 2321.29 o 5 5 0 2550.15 2582.51 151.80 o 6 5 0 8166.35 7833.04 412.51 o 7 5 0 1698.44 1433.10 106.21 o 8 5 0 21780.93 22277.97 271.71 o 9 5 0 656.99 652.75 11.64 o 10 5 0 252.90 304.08 8.24 o 11 5 0 787.37 811.06 15.14 o 12 5 0 17376.77 17556.60 275.53 o 13 5 0 634.72 679.17 17.03 o 1 6 0 3431.14 3496.48 287.56 o 2 6 0 21439.88 22651.07 890.34 o 3 6 0 5355.44 4947.57 163.05 o 4 6 0 1878.92 2051.02 72.65 o 5 6 0 4379.11 4732.79 256.29 o 6 6 0 1030.26 915.19 74.28 o 7 6 0 3.13 22.73 3.86 o 8 6 0 177.34 212.57 6.02 o 9 6 0 1014.71 1065.32 16.02 o 10 6 0 1153.18 1088.81 18.78 o 11 6 0 314.84 339.18 10.13 o 12 6 0 719.85 786.94 20.20 o 13 6 0 6072.73 5864.41 135.10 o 1 7 0 1612.20 1700.40 114.53 o 2 7 0 89.70 110.17 9.11 o 3 7 0 3473.90 3261.71 109.99 o 4 7 0 70.70 96.28 11.90 o 5 7 0 2840.33 2604.80 152.42 o 6 7 0 5780.20 5439.90 232.76 o 7 7 0 19653.97 19629.90 271.68 o 8 7 0 117.50 185.86 12.23 o 9 7 0 7381.61 7426.58 103.15 o 10 7 0 2360.95 2518.44 43.05 o 11 7 0 7998.17 7956.07 161.94 o 12 7 0 17.91 42.99 6.10 o 13 7 0 182.00 185.69 9.23 o 0 8 0 4823.73 4546.19 193.16 o 1 8 0 344.94 319.03 18.70 o 2 8 0 48203.69 49280.15 1563.48 o 3 8 0 47.55 60.53 7.81 o 4 8 0 2165.91 2186.36 77.45 o 5 8 0 1610.59 1590.19 102.11 o 6 8 0 6538.76 6233.26 145.69 o 7 8 0 1704.61 1835.56 35.12 o 8 8 0 682.97 695.60 15.45 o 9 8 0 181.61 250.31 8.65 o 10 8 0 1024.24 1042.01 20.87 o 11 8 0 2.09 16.59 4.84 o 12 8 0 3844.07 3758.13 89.17 o 1 9 0 625.50 623.88 40.22 o 2 9 0 3671.16 3592.50 156.62 o 3 9 0 18487.46 19128.30 804.56 o 4 9 0 321.99 323.51 14.94 o 5 9 0 5274.38 5490.06 93.52 o 6 9 0 125.26 162.26 7.11 o 7 9 0 22821.05 23050.75 368.35 o 8 9 0 5245.93 5250.85 89.73 o 9 9 0 6839.63 6918.47 107.26 o 10 9 0 767.97 832.55 19.28 o 11 9 0 2979.57 3157.74 66.04 o 12 9 0 10.12 16.38 5.73 o 0 10 0 27240.75 25740.31 1077.26 o 1 10 0 8992.12 8525.53 255.04 o 2 10 0 1432.16 1456.61 51.73 o 3 10 0 4596.20 4480.98 119.04 o 4 10 0 7981.79 8081.29 133.22 o 5 10 0 88.86 114.32 7.39 o 6 10 0 1163.08 1222.23 29.92 o 7 10 0 1107.08 1171.04 35.05 o 8 10 0 771.42 762.98 18.59 o 9 10 0 1022.04 1045.24 22.98 o 10 10 0 4229.65 4358.18 74.77 o 11 10 0 2069.56 2006.32 55.28 o 12 10 0 2142.23 1950.21 65.97 o 1 11 0 9184.47 8332.68 177.91 o 2 11 0 523.16 510.49 13.98 o 3 11 0 2556.14 2464.55 47.91 o 4 11 0 2570.97 2692.85 48.27 o 5 11 0 2414.93 2496.78 56.75 o 6 11 0 1514.29 1596.97 29.70 o 7 11 0 145.66 187.08 8.22 o 8 11 0 12926.33 13560.64 219.94 o 9 11 0 7123.51 7296.54 120.98 o 10 11 0 1652.78 1678.70 31.85 o 11 11 0 44.96 75.41 5.79 o 0 12 0 3742.87 3547.61 113.96 o 1 12 0 10019.65 9451.91 201.47 o 2 12 0 729.30 705.81 24.67 o 3 12 0 2524.12 2506.12 43.42 o 4 12 0 4.98 39.08 12.77 o 5 12 0 4501.12 4315.50 69.57 o 6 12 0 8.10 32.10 5.68 o 7 12 0 498.36 553.58 13.90 o 8 12 0 111.15 146.57 7.70 o 9 12 0 1338.81 1365.36 26.95 o 10 12 0 1825.08 1822.80 46.72 o 1 13 0 112.26 119.72 8.25 o 2 13 0 6144.10 5787.79 132.45 o 3 13 0 1014.83 1050.42 27.52 o 4 13 0 5022.65 4900.39 102.08 o 5 13 0 3027.85 3019.21 56.59 o 6 13 0 27755.98 28285.16 469.27 o 7 13 0 282.28 323.51 13.16 o 8 13 0 1762.07 1870.53 34.75 o 9 13 0 396.05 438.91 11.27 o 10 13 0 16896.65 17917.21 616.26 o 0 14 0 10332.47 9355.77 282.70 o 1 14 0 10717.17 9461.05 201.94 o 2 14 0 436.31 429.72 12.83 o 3 14 0 1262.44 1161.49 29.34 o 4 14 0 13358.34 12799.09 339.82 o 5 14 0 3049.38 3050.46 63.18 o 6 14 0 968.43 962.95 21.59 o 7 14 0 212.01 227.95 8.68 o 8 14 0 7.85 29.85 10.00 o 9 14 0 40.28 64.51 9.40 o 1 15 0 357.21 328.61 13.10 o 2 15 0 228.23 194.59 9.92 o 3 15 0 160.50 165.13 15.53 o 4 15 0 2558.34 2445.95 64.08 o 5 15 0 11616.17 11274.58 338.72 o 6 15 0 85.83 117.24 6.18 o 7 15 0 3593.61 3409.16 117.46 o 0 16 0 6799.95 5969.62 258.37 o 1 16 0 291.13 263.84 18.50 o 2 16 0 7652.17 6754.15 230.85 o 3 16 0 1598.03 1448.43 56.02 o 4 16 0 10146.23 9334.44 367.88 o 5 16 0 390.83 418.40 16.86 o 6 16 0 82.28 76.31 7.03 o 1 17 0 887.30 812.77 22.77 o 2 17 0 11.27 26.05 4.92 o 3 17 0 3746.81 3454.25 149.29 o 4 17 0 161.42 168.65 11.79 o 1 18 0 1804.05 1528.50 73.48 o -13 0 1 3225.79 3104.54 61.28 o -11 0 1 1528.61 1677.08 34.21 o -9 0 1 2818.65 2944.48 49.35 o -7 0 1 228.62 264.55 36.37 o -5 0 1 24736.26 19873.52 1450.40 o -3 0 1 17706.92 16293.34 801.81 o -1 0 1 94305.62 84281.92 4094.59 o 1 0 1 7079.97 8060.09 391.02 o 3 0 1 51052.16 48004.95 2334.30 o 5 0 1 3041.83 2709.24 133.48 o 7 0 1 397.96 441.59 24.17 o 9 0 1 35256.46 35672.52 541.58 o 11 0 1 2233.72 2373.29 46.97 o 13 0 1 6835.75 6702.97 125.59 o -14 1 1 2247.50 2093.00 35.82 o -13 1 1 127.69 110.37 4.92 o -12 1 1 6550.11 6939.06 101.62 o -11 1 1 2873.38 2997.22 41.13 o -10 1 1 27942.01 29129.76 345.34 o -9 1 1 101.70 134.21 4.92 o -8 1 1 573.96 602.91 38.41 o -7 1 1 3747.39 3491.56 96.03 o -6 1 1 24582.87 20572.26 467.14 o -5 1 1 10923.63 9380.62 419.55 o -4 1 1 637.03 605.57 30.29 o -3 1 1 18199.55 17009.04 588.42 o -2 1 1 253.84 251.67 14.93 o -1 1 1 3850.71 4265.66 148.30 o 0 1 1 34315.95 36293.31 1247.22 o 1 1 1 12269.44 14332.27 697.76 o 2 1 1 1644.41 1704.98 92.69 o 3 1 1 4031.29 3996.56 186.15 o 4 1 1 36673.93 34257.39 1182.02 o 5 1 1 14940.82 12331.48 281.70 o 6 1 1 35467.63 30926.10 699.77 o 7 1 1 4225.61 4014.81 109.45 o 8 1 1 9399.00 8769.22 277.73 o 9 1 1 19012.34 19705.12 212.92 o 10 1 1 175.93 202.88 6.12 o 11 1 1 1235.40 1262.39 18.83 o 12 1 1 236.16 258.03 8.76 o 13 1 1 2910.28 2942.11 41.08 o 14 1 1 584.90 583.09 11.23 o -14 2 1 186.51 199.99 6.52 o -13 2 1 1701.70 1701.32 27.65 o -12 2 1 3670.89 3683.66 56.40 o -11 2 1 446.08 502.29 11.39 o -10 2 1 723.95 798.00 18.52 o -9 2 1 3743.06 3949.92 43.37 o -8 2 1 1200.95 1230.93 40.38 o -7 2 1 1973.19 1947.33 101.63 o -6 2 1 13022.45 11488.36 625.74 o -5 2 1 221.01 298.98 14.13 o -4 2 1 15766.80 14432.53 502.90 o -3 2 1 63317.25 57492.87 2798.08 o -2 2 1 35204.66 33540.62 1627.37 o -1 2 1 4672.77 4775.44 168.09 o 0 2 1 17312.28 19529.60 611.13 o 1 2 1 2789.80 3151.70 224.37 o 2 2 1 5279.57 5060.44 255.84 o 3 2 1 3963.46 3840.25 200.82 o 4 2 1 22921.38 20922.91 725.79 o 5 2 1 4992.64 4421.76 146.90 o 6 2 1 11648.55 10010.46 259.15 o 7 2 1 7480.97 6710.60 178.14 o 8 2 1 2602.77 2631.88 50.64 o 9 2 1 2000.58 2115.39 25.52 o 10 2 1 5955.20 6196.11 72.39 o 11 2 1 2152.11 2162.64 29.22 o 12 2 1 187.25 219.64 6.63 o 13 2 1 1466.99 1445.20 21.98 o 14 2 1 7492.65 7090.64 131.02 o -14 3 1 181.82 170.72 7.06 o -13 3 1 5802.39 5578.20 80.96 o -12 3 1 4903.89 5005.87 75.71 o -11 3 1 10255.10 10832.15 136.52 o -10 3 1 66.83 106.96 4.96 o -9 3 1 14882.16 14803.72 235.89 o -8 3 1 7721.47 7534.63 101.07 o -7 3 1 8612.41 7447.69 247.69 o -6 3 1 1992.58 1757.29 80.74 o -5 3 1 98.56 104.97 7.83 o -4 3 1 29779.66 29740.40 1457.48 o -3 3 1 939.65 1220.81 169.39 o -2 3 1 70464.54 72783.32 2505.69 o -1 3 1 871.13 857.63 46.46 o 0 3 1 3325.31 3743.24 106.48 o 1 3 1 255.39 322.28 15.68 o 2 3 1 39520.79 39274.66 1910.63 o 3 3 1 17848.46 16565.50 817.29 o 4 3 1 1014.38 994.60 69.09 o 5 3 1 4153.65 3263.13 160.41 o 6 3 1 13136.64 11787.89 304.02 o 7 3 1 9936.81 9346.49 243.73 o 8 3 1 743.92 786.52 18.79 o 9 3 1 4144.25 4259.68 52.95 o 10 3 1 578.95 630.67 11.26 o 11 3 1 67.65 80.47 4.43 o 12 3 1 1092.96 1156.06 20.43 o 13 3 1 13.62 23.57 3.60 o 14 3 1 134.21 119.70 7.72 o -14 4 1 4993.50 4619.83 106.58 o -13 4 1 5019.47 4949.02 80.68 o -12 4 1 47.59 74.76 4.58 o -11 4 1 2248.02 2457.60 37.08 o -10 4 1 2416.05 2452.73 33.63 o -9 4 1 3935.30 4138.40 53.56 o -8 4 1 4959.14 5049.81 61.86 o -7 4 1 4954.87 5362.31 296.96 o -6 4 1 17424.97 15720.58 791.85 o -5 4 1 10248.56 9531.89 486.42 o -4 4 1 35519.48 36145.55 1767.90 o -3 4 1 53751.73 56775.41 2760.82 o -2 4 1 67012.35 68628.45 5020.00 o -1 4 1 5386.10 5929.11 206.93 o 0 4 1 11055.72 11985.29 413.03 o 1 4 1 63.43 103.73 22.10 o 2 4 1 37397.91 37960.74 1848.22 o 3 4 1 374.58 412.40 37.04 o 4 4 1 7179.02 7155.23 368.63 o 5 4 1 494.84 437.61 45.82 o 6 4 1 326.77 300.69 15.86 o 7 4 1 21.27 14.56 9.18 o 8 4 1 14522.33 14647.67 229.51 o 9 4 1 5993.36 6235.75 80.93 o 10 4 1 3514.41 3867.22 51.81 o 11 4 1 518.70 571.15 11.16 o 12 4 1 17832.94 17960.32 349.88 o 13 4 1 961.13 1042.75 23.72 o -13 5 1 6911.46 6553.97 121.51 o -12 5 1 67.33 83.60 5.56 o -11 5 1 3793.76 4009.08 57.40 o -10 5 1 3723.01 3754.38 49.32 o -9 5 1 18873.49 19310.60 235.43 o -8 5 1 3531.32 3754.22 47.35 o -7 5 1 6423.98 5447.25 302.69 o -6 5 1 710.36 692.45 61.81 o -5 5 1 11532.00 12297.42 621.14 o -4 5 1 807.42 750.30 30.93 o -3 5 1 629.10 602.00 30.07 o -2 5 1 2866.90 3086.42 162.49 o -1 5 1 272.22 335.04 21.38 o 0 5 1 5699.48 6336.74 268.74 o 1 5 1 5750.75 6400.67 224.44 o 2 5 1 6603.76 6884.76 346.27 o 3 5 1 25530.11 24173.58 772.92 o 4 5 1 1038.96 1020.18 71.15 o 5 5 1 20517.13 20546.50 1022.74 o 6 5 1 4446.86 3969.11 225.90 o 7 5 1 25073.41 24323.11 943.01 o 8 5 1 92.49 101.56 4.37 o 9 5 1 3829.29 3796.32 54.18 o 10 5 1 2697.10 3048.35 53.75 o 11 5 1 2053.83 2153.03 33.49 o 12 5 1 0.83 10.27 3.49 o 13 5 1 4546.46 4506.78 85.54 o -13 6 1 4042.24 3930.48 92.55 o -12 6 1 449.96 474.92 22.46 o -11 6 1 1070.73 1054.65 28.69 o -10 6 1 158.44 199.20 7.40 o -9 6 1 1350.36 1572.88 23.55 o -8 6 1 962.36 962.67 15.67 o -7 6 1 14255.47 14554.00 207.69 o -6 6 1 6375.10 5966.47 321.70 o -5 6 1 5297.10 5404.28 288.13 o -4 6 1 3352.72 3275.51 111.92 o -3 6 1 22141.60 21866.85 799.03 o -2 6 1 14261.09 14809.30 719.17 o -1 6 1 12714.41 13602.89 950.79 o 0 6 1 5200.32 4749.92 153.04 o 1 6 1 9736.76 9418.09 733.78 o 2 6 1 22951.88 22047.54 703.45 o 3 6 1 2490.16 2716.47 92.94 o 4 6 1 2069.51 1925.48 68.92 o 5 6 1 844.51 918.18 70.13 o 6 6 1 88.32 133.24 31.43 o 7 6 1 50.98 62.81 3.44 o 8 6 1 2520.33 2634.57 36.35 o 9 6 1 5003.87 4954.31 77.06 o 10 6 1 3569.64 3801.47 60.62 o 11 6 1 1540.16 1615.06 32.34 o 12 6 1 3783.47 3905.94 75.73 o 13 6 1 6341.62 6271.78 143.73 o -13 7 1 180.20 218.99 10.20 o -12 7 1 10642.91 10527.67 239.08 o -11 7 1 1259.49 1345.16 27.35 o -10 7 1 2318.01 2382.12 36.71 o -9 7 1 3535.13 3521.25 51.64 o -8 7 1 17911.20 18316.48 332.29 o -7 7 1 5113.61 5011.34 82.28 o -6 7 1 216.33 279.61 38.46 o -5 7 1 444.23 350.79 38.67 o -4 7 1 3542.94 3119.14 107.07 o -3 7 1 1238.24 1496.10 54.34 o -2 7 1 3422.31 3502.05 127.80 o -1 7 1 2846.87 3053.37 131.85 o 0 7 1 1760.71 1656.41 50.69 o 1 7 1 2713.33 2801.41 194.88 o 2 7 1 12690.98 13004.45 417.19 o 3 7 1 14711.48 14027.73 450.52 o 4 7 1 14739.62 14067.46 452.07 o 5 7 1 2233.20 2254.35 136.18 o 6 7 1 9103.22 8825.15 404.73 o 7 7 1 1559.94 1520.84 24.07 o 8 7 1 7664.78 7786.33 104.28 o 9 7 1 1791.27 1982.39 43.15 o 10 7 1 972.57 989.21 20.49 o 11 7 1 130.65 137.96 8.08 o 12 7 1 1560.36 1488.12 39.30 o 13 7 1 293.11 292.85 11.42 o -13 8 1 4226.16 3866.22 90.34 o -12 8 1 114.18 127.55 9.00 o -11 8 1 376.16 361.80 12.03 o -10 8 1 1238.56 1201.24 23.49 o -9 8 1 641.90 656.14 15.21 o -8 8 1 21.42 49.22 6.16 o -7 8 1 2814.84 3005.20 53.81 o -6 8 1 752.83 753.27 14.17 o -5 8 1 7757.13 7164.61 371.64 o -4 8 1 1343.05 1208.10 46.75 o -3 8 1 27725.82 27474.49 873.85 o -2 8 1 37.55 43.13 8.58 o -1 8 1 15755.78 15272.93 638.86 o 0 8 1 5738.40 5527.02 165.31 o 1 8 1 21043.10 20549.93 860.32 o 2 8 1 715.41 701.68 28.04 o 3 8 1 1016.46 1006.67 39.12 o 4 8 1 3510.05 3500.50 119.63 o 5 8 1 937.06 866.17 31.37 o 6 8 1 513.52 523.95 13.15 o 7 8 1 6827.17 6769.55 112.92 o 8 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