data_2239523 _cell_angle_alpha 90.000 _cell_angle_beta 98.000 _cell_angle_gamma 90.000 _cell_length_a 12.2850 _cell_length_b 4.8482 _cell_length_c 15.2710 _exptl_crystal_F_000 520.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file tk5312Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P1 New: P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 274.25 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, 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 3 0 0 7820.49 7049.13 470.21 o 4 0 0 3448.45 3136.58 174.64 o 5 0 0 6529.98 6525.97 358.76 o 6 0 0 6325.22 6483.78 359.25 o 7 0 0 17577.17 19675.51 1078.20 o 8 0 0 17074.11 19584.14 1073.77 o 9 0 0 17268.15 20252.48 1148.80 o 10 0 0 11462.90 13763.55 942.95 o 11 0 0 8712.55 9318.40 688.69 o 12 0 0 3036.15 3489.77 267.73 o 13 0 0 2104.04 2526.61 199.54 o 14 0 0 975.00 1039.77 94.30 o 0 1 0 9772.88 11046.86 801.51 o 1 1 0 26722.66 26942.77 1380.87 o 2 1 0 24199.28 24561.11 798.30 o 3 1 0 29175.89 30003.06 975.72 o 4 1 0 7831.88 7691.19 251.37 o 5 1 0 7624.38 7666.26 249.01 o 6 1 0 13577.43 13840.44 450.30 o 7 1 0 9007.59 8361.98 323.00 o 8 1 0 13377.75 13273.91 578.84 o 9 1 0 12027.60 12042.45 704.58 o 10 1 0 8732.82 9029.14 644.43 o 11 1 0 4987.78 5214.10 265.14 o 12 1 0 4426.19 4895.25 221.22 o 13 1 0 3554.23 4018.53 217.27 o 14 1 0 2626.10 2998.93 237.42 o 0 2 0 14251.45 14625.03 1061.66 o 1 2 0 14070.52 14466.80 742.97 o 2 2 0 12556.14 12565.76 548.42 o 3 2 0 14937.82 15376.15 670.00 o 4 2 0 10030.25 9935.96 351.00 o 5 2 0 13412.67 13652.29 444.05 o 6 2 0 12983.63 13022.23 425.35 o 7 2 0 6693.09 6602.22 258.50 o 8 2 0 6823.66 6768.48 264.72 o 9 2 0 5306.40 5129.17 228.66 o 10 2 0 7839.32 7772.74 700.48 o 11 2 0 4774.60 4996.43 579.66 o 12 2 0 3929.50 4127.41 684.48 o 13 2 0 4289.63 4595.25 812.45 o 0 3 0 14479.36 15029.15 1092.82 o 1 3 0 6721.58 6684.50 345.59 o 2 3 0 8198.97 8548.15 440.84 o 3 3 0 8022.01 8359.50 365.25 o 4 3 0 11145.19 11705.74 454.95 o 5 3 0 8443.68 8848.36 311.78 o 6 3 0 6264.27 6438.44 283.86 o 7 3 0 8075.47 8237.73 455.95 o 8 3 0 5096.90 5033.36 282.61 o 9 3 0 4394.89 4151.02 236.45 o 10 3 0 2380.62 2231.55 133.81 o 11 3 0 3732.98 3490.37 202.25 o 12 3 0 3029.34 2984.09 212.59 o 0 4 0 768.04 695.43 57.25 o 1 4 0 4040.77 3923.36 290.46 o 2 4 0 5555.34 5818.43 319.46 o 3 4 0 6973.18 6975.57 385.50 o 4 4 0 8941.64 9311.52 510.51 o 5 4 0 7795.10 7788.97 430.32 o 6 4 0 5541.33 5752.80 320.88 o 7 4 0 3759.38 3852.98 219.11 o 8 4 0 2328.48 2435.97 143.45 o 9 4 0 1828.41 1849.44 112.99 o 10 4 0 1194.86 1200.96 80.20 o 1 5 0 2505.38 2499.67 218.90 o 2 5 0 2880.69 3065.56 174.41 o 3 5 0 2741.27 2933.02 166.86 o 4 5 0 4794.99 5139.94 436.12 o 5 5 0 4548.99 4988.62 280.74 o 6 5 0 3135.25 3415.02 196.47 o 7 5 0 1871.10 2049.17 123.46 o -14 1 1 13.99 18.52 21.05 o -13 1 1 17.54 0.00 16.00 o -12 1 1 1076.79 1070.55 78.69 o -11 1 1 1089.21 1093.92 56.36 o -10 1 1 653.52 640.93 53.71 o -9 1 1 27.44 49.42 9.53 o -8 1 1 20.83 31.73 11.23 o -7 1 1 275.84 249.51 16.98 o -6 1 1 92.19 108.35 8.95 o -5 1 1 333.51 311.77 14.54 o -4 1 1 689.57 712.75 25.06 o -3 1 1 11511.63 11973.67 389.88 o -2 1 1 23.63 40.46 4.13 o -1 1 1 1033.40 1085.60 48.33 o 0 1 1 592.88 608.98 32.44 o 1 1 1 3.64 10.55 5.47 o 2 1 1 1118.32 1127.14 45.59 o 3 1 1 1035.70 1055.63 35.56 o 4 1 1 245.53 281.61 11.41 o 5 1 1 13.86 23.94 3.89 o 6 1 1 242.78 246.29 11.61 o 7 1 1 2249.16 2205.68 74.94 o 8 1 1 706.40 656.35 31.19 o 9 1 1 86.99 113.27 13.67 o 10 1 1 34.67 62.81 12.62 o 11 1 1 36.09 26.93 10.81 o 12 1 1 25.19 16.99 15.15 o 13 1 1 15.03 11.75 16.42 o 14 1 1 10.05 31.99 22.73 o -13 2 1 10.16 1.68 14.88 o -12 2 1 127.68 179.36 45.88 o -11 2 1 399.88 423.66 37.38 o -10 2 1 511.71 513.32 41.03 o -9 2 1 5292.46 5198.96 242.48 o -8 2 1 196.49 196.78 14.83 o -7 2 1 7.77 17.85 5.93 o -6 2 1 7.55 8.20 3.77 o -5 2 1 142.04 155.66 7.71 o -4 2 1 333.29 357.64 13.87 o -3 2 1 19.21 40.27 4.88 o -2 2 1 5585.01 5964.32 261.26 o -1 2 1 6122.43 6466.17 333.09 o 0 2 1 4243.23 4286.13 221.46 o 1 2 1 1312.84 1313.84 69.65 o 2 2 1 69.48 77.38 7.42 o 3 2 1 436.95 424.60 17.21 o 4 2 1 20.42 31.92 5.71 o 5 2 1 12.37 25.68 4.25 o 6 2 1 714.44 710.74 26.38 o 7 2 1 640.22 636.30 24.45 o 8 2 1 996.14 919.07 46.54 o 9 2 1 1862.71 1831.29 87.24 o 10 2 1 1846.96 1857.13 126.17 o 11 2 1 13.95 15.32 22.73 o 12 2 1 212.26 230.56 32.41 o 13 2 1 4.90 0.00 22.73 o -12 3 1 546.76 559.85 74.09 o -11 3 1 1233.00 1299.82 101.87 o -10 3 1 799.69 783.30 56.41 o -9 3 1 710.91 668.87 48.90 o -8 3 1 576.87 587.49 52.20 o -7 3 1 20.84 39.96 18.52 o -6 3 1 785.29 773.51 49.99 o -5 3 1 38.61 37.47 9.91 o -4 3 1 369.83 386.38 20.95 o -3 3 1 2303.57 2483.92 111.14 o -2 3 1 1640.79 1686.03 76.13 o -1 3 1 2578.51 2627.68 137.82 o 0 3 1 2080.82 2105.75 111.03 o 1 3 1 935.34 933.29 51.20 o 2 3 1 320.15 328.75 25.26 o 3 3 1 57.41 60.64 7.00 o 4 3 1 42.81 61.43 6.10 o 5 3 1 119.83 108.59 8.02 o 6 3 1 429.96 422.44 24.63 o 7 3 1 6800.58 6909.96 305.35 o 8 3 1 1013.69 1044.03 86.72 o 9 3 1 536.07 602.58 45.54 o 10 3 1 427.12 431.80 37.77 o 11 3 1 42.41 47.99 19.36 o 12 3 1 107.64 130.21 23.01 o -10 4 1 428.60 420.00 39.17 o -9 4 1 1118.31 1128.73 74.66 o -8 4 1 434.79 418.53 69.88 o -7 4 1 535.88 580.96 42.67 o -6 4 1 431.91 473.55 47.99 o -5 4 1 572.97 610.63 41.95 o -4 4 1 823.42 769.58 49.49 o -3 4 1 1846.41 1818.62 105.49 o -2 4 1 822.92 825.80 51.66 o -1 4 1 1068.22 1059.43 50.27 o 0 4 1 981.15 964.47 54.17 o 1 4 1 767.93 773.80 44.65 o 2 4 1 263.46 260.32 19.02 o 3 4 1 400.09 389.08 22.17 o 4 4 1 2400.40 2633.52 136.33 o 5 4 1 964.31 1016.30 63.65 o 6 4 1 990.04 1054.42 119.13 o 7 4 1 208.55 233.65 24.98 o 8 4 1 463.03 479.88 39.24 o 9 4 1 535.23 547.44 44.60 o 10 4 1 505.78 552.36 46.71 o -7 5 1 938.28 971.53 65.57 o -6 5 1 1340.36 1489.38 174.28 o -5 5 1 1159.54 1211.53 116.19 o -4 5 1 598.08 665.60 47.23 o -3 5 1 744.76 870.32 56.46 o -2 5 1 367.93 370.29 44.62 o -1 5 1 419.75 419.92 31.95 o 0 5 1 609.97 747.63 75.77 o 2 5 1 1701.52 1673.74 151.55 o 3 5 1 1055.31 1110.50 82.51 o 4 5 1 1283.00 1381.38 84.15 o 5 5 1 672.50 674.92 47.23 o 6 5 1 604.16 668.28 48.55 o 7 5 1 511.85 515.35 42.07 o -14 0 2 4877.25 5714.13 430.22 o -13 0 2 3347.62 3736.45 286.25 o -12 0 2 5382.14 6470.67 363.81 o -11 0 2 10227.98 12326.76 681.34 o -9 0 2 8225.29 9183.87 509.09 o -8 0 2 7788.52 8608.32 534.62 o -7 0 2 7530.40 7873.39 435.37 o -6 0 2 9971.78 9954.16 548.17 o -5 0 2 13798.71 12602.00 686.13 o -4 0 2 25812.13 20058.80 1651.01 o -2 0 2 12733.37 12674.33 722.37 o -1 0 2 23669.69 25055.06 1006.27 o 0 0 2 13912.06 15565.02 847.94 o 1 0 2 60259.93 61369.68 2822.91 o 2 0 2 4098.26 4220.39 169.87 o 3 0 2 7472.89 8295.01 335.10 o 4 0 2 29794.96 32271.91 1294.06 o 5 0 2 10254.14 10069.92 551.85 o 6 0 2 17610.88 17825.62 973.06 o 7 0 2 13677.77 13897.36 763.77 o 8 0 2 16503.42 18622.06 1320.55 o 9 0 2 9485.35 10770.15 1048.61 o 10 0 2 5662.92 5722.55 428.54 o 11 0 2 2426.57 2661.32 208.80 o 12 0 2 3147.25 3338.22 258.47 o 13 0 2 2712.71 2881.90 226.48 o 14 0 2 5862.80 6275.69 472.32 o -14 1 2 2419.96 2833.91 223.95 o -13 1 2 6286.37 7284.63 407.30 o -12 1 2 11571.32 12553.60 691.99 o -11 1 2 8017.22 8231.10 319.33 o -10 1 2 7692.86 7379.33 410.07 o -9 1 2 7254.84 7412.15 325.05 o -8 1 2 6744.33 6661.20 293.40 o -7 1 2 6570.00 6119.48 237.67 o -6 1 2 6552.50 6377.32 248.94 o -5 1 2 14583.23 15229.66 588.53 o -4 1 2 16902.61 17571.60 678.41 o -3 1 2 20146.00 20791.88 798.56 o -2 1 2 75211.74 78980.81 3579.26 o -1 1 2 24078.17 25929.23 995.78 o 0 1 2 15649.71 16102.65 701.47 o 1 1 2 9478.55 9288.39 362.05 o 2 1 2 5439.87 5056.25 203.48 o 3 1 2 10130.85 9610.23 339.27 o 4 1 2 11371.01 11029.55 359.85 o 5 1 2 17906.26 17987.20 586.41 o 6 1 2 20484.54 21333.61 693.45 o 7 1 2 20171.34 20974.94 679.80 o 8 1 2 9002.16 8723.97 325.79 o 9 1 2 6811.96 6703.08 451.19 o 10 1 2 4186.79 4338.66 372.34 o 11 1 2 3777.78 3845.48 391.07 o 12 1 2 2910.16 3095.38 254.26 o 13 1 2 4027.65 4390.73 286.25 o -13 2 2 3316.14 3371.66 441.17 o -12 2 2 4719.36 4685.11 586.40 o -11 2 2 5709.31 5128.48 688.69 o -10 2 2 6443.29 5626.23 298.38 o -9 2 2 9216.66 8663.08 396.67 o -8 2 2 5843.00 5726.21 265.85 o -7 2 2 6260.39 5860.39 229.19 o -6 2 2 7083.48 7011.19 272.92 o -5 2 2 15459.27 16002.53 518.70 o -4 2 2 15453.84 15827.67 511.46 o -3 2 2 13440.42 13512.27 520.30 o -2 2 2 16876.81 18279.45 795.07 o -1 2 2 14407.27 14552.36 633.71 o 0 2 2 12326.22 12510.05 545.06 o 1 2 2 10681.93 10820.53 556.63 o 2 2 2 12073.89 12168.10 625.69 o 3 2 2 11559.58 12019.16 469.32 o 4 2 2 16839.96 17484.95 617.86 o 5 2 2 9251.47 9120.59 322.87 o 6 2 2 10917.59 10663.16 376.44 o 7 2 2 10603.34 10461.62 370.29 o 8 2 2 5037.83 5048.35 225.52 o 9 2 2 5450.35 5441.51 243.73 o 10 2 2 4162.09 4105.24 301.64 o 11 2 2 5055.45 5410.42 514.81 o 12 2 2 3477.04 4011.76 312.35 o 13 2 2 3461.02 3947.77 308.99 o -12 3 2 1544.89 1453.36 94.80 o -11 3 2 2547.32 2357.17 190.70 o -10 3 2 3760.83 3523.92 203.16 o -9 3 2 4366.73 4171.15 237.45 o -8 3 2 8721.42 8867.12 408.41 o -7 3 2 11056.06 11189.52 512.83 o -6 3 2 10347.26 10437.51 574.41 o -5 3 2 6543.22 6505.43 359.84 o -4 3 2 5703.48 5354.48 295.00 o -3 3 2 6300.89 6501.73 285.21 o -2 3 2 2990.00 3069.02 136.25 o -1 3 2 7080.49 7299.14 320.40 o 0 3 2 10176.26 10534.08 541.75 o 1 3 2 17074.48 17879.49 918.89 o 2 3 2 12488.67 12941.39 666.17 o 3 3 2 11571.88 11817.88 463.25 o 4 3 2 8973.18 9260.43 326.94 o 5 3 2 5605.34 5827.52 208.40 o 6 3 2 3713.44 3840.34 137.26 o 7 3 2 2621.40 2567.42 118.00 o 8 3 2 5556.75 5449.91 244.11 o 9 3 2 4578.68 4397.60 250.80 o 10 3 2 5686.19 5657.94 319.33 o 11 3 2 4212.60 4424.13 253.63 o 12 3 2 4434.75 4566.86 299.72 o -10 4 2 2191.85 2217.53 134.23 o -9 4 2 2966.05 3136.94 182.67 o -8 4 2 5749.84 5889.34 330.10 o -7 4 2 5949.87 6084.92 339.46 o -6 4 2 7237.20 7450.76 413.67 o -5 4 2 3794.66 3862.50 218.04 o -4 4 2 3430.79 3382.80 190.83 o -3 4 2 2745.41 2740.46 155.59 o -2 4 2 4439.91 4426.94 246.69 o -1 4 2 4483.53 4470.72 249.33 o 0 4 2 6523.15 6722.94 296.52 o 1 4 2 6642.88 6694.12 491.68 o 2 4 2 9341.81 8656.23 447.69 o 3 4 2 7551.91 7628.20 336.05 o 4 4 2 2950.67 3143.41 114.14 o 5 4 2 4946.15 5135.86 286.24 o 6 4 2 2436.02 2482.09 143.70 o 7 4 2 2094.07 2267.17 190.70 o 8 4 2 2595.65 2660.13 156.25 o 9 4 2 3626.02 3745.16 217.01 o 10 4 2 3830.11 3852.23 265.21 o -7 5 2 3078.99 3291.37 190.23 o -6 5 2 3076.40 3250.10 187.00 o -5 5 2 3868.80 4277.78 293.83 o -4 5 2 3000.66 3131.58 178.48 o -3 5 2 2635.85 2671.51 154.28 o -2 5 2 626.62 613.94 42.86 o -1 5 2 2721.70 2700.34 157.02 o 0 5 2 3687.19 3868.79 217.57 o 1 5 2 2638.33 2961.04 255.94 o 2 5 2 5790.93 6268.43 371.78 o 3 5 2 4321.44 4652.46 395.70 o 4 5 2 4114.11 4350.19 244.06 o 5 5 2 1868.41 1954.09 115.67 o 6 5 2 1473.28 1588.42 97.09 o -14 1 3 162.14 244.98 58.51 o -13 1 3 319.50 395.58 36.39 o -12 1 3 45.18 44.10 13.57 o -11 1 3 1485.31 1492.53 77.36 o -10 1 3 21.39 27.99 8.97 o -9 1 3 9.29 0.00 6.64 o -8 1 3 378.17 356.36 25.64 o -7 1 3 9.72 19.67 5.74 o -6 1 3 54.79 58.13 6.81 o -5 1 3 145.74 179.21 9.09 o -4 1 3 2764.13 2899.41 135.10 o -3 1 3 3850.96 3823.51 175.77 o -2 1 3 12088.20 13354.87 729.40 o -1 1 3 1283.41 1376.97 54.41 o 0 1 3 306.36 366.77 23.94 o 1 1 3 920.37 980.96 41.04 o 2 1 3 306.59 350.56 14.02 o 3 1 3 2.75 13.45 3.62 o 4 1 3 503.60 466.53 19.46 o 5 1 3 2934.45 3055.77 110.75 o 6 1 3 691.93 698.66 25.71 o 7 1 3 570.84 586.75 25.73 o 8 1 3 100.57 105.18 10.13 o 9 1 3 25.87 39.78 11.56 o 10 1 3 328.45 312.47 27.90 o 11 1 3 2.37 17.88 27.78 o 12 1 3 6.78 13.49 12.71 o 13 1 3 233.50 241.33 31.57 o -13 2 3 960.31 1117.29 150.70 o -12 2 3 916.99 929.45 64.49 o -11 2 3 66.74 41.01 28.20 o -10 2 3 53.97 37.50 11.53 o -9 2 3 543.30 489.56 31.33 o -8 2 3 133.89 168.79 21.73 o -7 2 3 213.50 238.37 18.15 o -6 2 3 677.23 668.39 36.10 o -5 2 3 10646.82 11364.62 438.55 o -4 2 3 1032.19 927.25 38.11 o -3 2 3 1175.70 1065.65 43.37 o -2 2 3 23.52 47.18 10.52 o -1 2 3 504.43 552.09 26.30 o 0 2 3 102.97 112.71 7.76 o 1 2 3 114.89 124.70 8.23 o 2 2 3 9.40 13.70 3.57 o 3 2 3 377.00 378.24 22.48 o 4 2 3 1022.85 976.89 37.31 o 5 2 3 4630.55 4627.85 164.95 o 6 2 3 1966.17 1887.69 70.39 o 7 2 3 409.60 370.45 22.97 o 8 2 3 105.06 119.43 10.88 o 9 2 3 356.84 316.59 22.27 o 10 2 3 17.09 19.33 12.49 o 11 2 3 7.27 25.15 14.14 o 12 2 3 88.96 81.95 19.01 o 13 2 3 492.66 559.88 66.51 o -12 3 3 540.52 521.33 45.31 o -11 3 3 905.72 840.23 60.90 o -10 3 3 108.44 63.54 34.94 o -9 3 3 55.47 53.59 11.70 o -8 3 3 489.47 481.08 30.35 o -7 3 3 276.71 291.51 21.28 o -6 3 3 64.82 87.30 14.36 o -5 3 3 794.79 800.61 50.69 o -4 3 3 1931.30 1802.29 104.05 o -3 3 3 2307.25 2295.33 130.06 o -2 3 3 2702.98 2798.81 124.46 o -1 3 3 271.14 266.21 14.88 o 0 3 3 53.08 47.68 7.67 o 1 3 3 76.06 90.13 12.51 o 2 3 3 272.86 250.39 17.86 o 3 3 3 1065.76 1097.31 46.33 o 4 3 3 2089.16 2093.38 85.36 o 5 3 3 376.71 376.81 20.54 o 6 3 3 732.87 710.63 29.91 o 7 3 3 713.47 726.59 43.46 o 8 3 3 1627.65 1771.10 102.33 o 9 3 3 22.86 9.95 9.46 o 10 3 3 12.19 11.72 13.53 o 11 3 3 822.48 929.37 93.87 o -10 4 3 765.76 731.04 55.37 o -9 4 3 207.55 204.34 26.25 o -8 4 3 364.04 431.15 36.55 o -7 4 3 185.45 205.97 47.57 o -6 4 3 616.88 580.21 63.99 o -5 4 3 1664.85 1629.67 96.62 o -4 4 3 808.22 812.60 52.62 o -3 4 3 1038.75 980.71 61.37 o -2 4 3 1711.09 1647.13 96.25 o -1 4 3 434.68 381.06 28.11 o 0 4 3 1004.16 1003.58 60.30 o 1 4 3 548.37 572.45 36.90 o 2 4 3 578.63 570.27 29.94 o 3 4 3 365.39 385.46 20.05 o 4 4 3 534.75 551.04 24.12 o 5 4 3 3554.83 3959.45 176.69 o 6 4 3 859.61 893.67 58.71 o 7 4 3 584.89 617.90 45.79 o 8 4 3 187.28 217.52 25.89 o 9 4 3 130.81 156.10 24.39 o -7 5 3 848.73 913.50 63.25 o -6 5 3 656.52 823.67 87.98 o -5 5 3 572.87 617.16 46.02 o -4 5 3 352.05 395.21 33.16 o -3 5 3 467.79 526.39 38.81 o -2 5 3 863.93 867.33 56.18 o -1 5 3 883.38 940.58 59.10 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