data_2239990 _cell_angle_alpha 90.000 _cell_angle_beta 99.262 _cell_angle_gamma 90.000 _cell_length_a 6.7292 _cell_length_b 12.0367 _cell_length_c 14.6737 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file wm5055Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ma48 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 396.86 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_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 0 318.84 426.98 24.66 o 4 0 0 3434.61 3619.61 107.72 o 6 0 0 19427.16 19407.57 417.90 o 8 0 0 2807.06 3049.87 142.76 o 2 1 0 671.39 617.35 20.13 o 3 1 0 12.27 -3.89 10.38 o 4 1 0 5965.96 5988.20 107.26 o 5 1 0 20132.19 21028.37 302.33 o 6 1 0 319.33 302.01 33.81 o 7 1 0 5500.75 6032.90 137.62 o 8 1 0 207.16 181.69 53.21 o 1 2 0 27449.65 27134.78 423.09 o 2 2 0 11969.35 11893.32 164.82 o 3 2 0 12026.31 11493.48 241.39 o 4 2 0 6923.04 6958.90 176.50 o 5 2 0 3558.96 3559.92 124.59 o 6 2 0 8259.39 8679.81 236.20 o 7 2 0 739.77 789.07 81.76 o 8 2 0 602.68 798.16 90.85 o 1 3 0 8013.91 7937.36 106.16 o 2 3 0 18795.71 18231.68 179.68 o 3 3 0 566.27 471.43 19.20 o 4 3 0 28214.78 28187.22 376.77 o 5 3 0 2632.86 2771.39 93.44 o 6 3 0 1.77 -14.28 24.66 o 7 3 0 926.84 1103.15 89.55 o 8 3 0 3139.68 3650.76 166.12 o 0 4 0 2092.70 2284.16 61.00 o 1 4 0 8647.82 8491.63 93.07 o 2 4 0 307.26 344.75 15.02 o 3 4 0 59189.39 58752.59 549.75 o 4 4 0 318.59 328.31 25.31 o 5 4 0 5565.05 5605.28 172.61 o 6 4 0 113.21 166.12 42.83 o 7 4 0 1090.91 1133.00 89.55 o 1 5 0 821.76 771.72 21.17 o 2 5 0 28236.82 28229.54 349.90 o 3 5 0 39.41 26.11 9.22 o 4 5 0 18253.08 18051.25 255.67 o 5 5 0 341.24 402.32 54.51 o 6 5 0 81.56 54.51 36.34 o 7 5 0 985.00 922.75 88.25 o 0 6 0 16193.95 16039.74 285.52 o 1 6 0 10271.91 9903.91 113.18 o 2 6 0 3300.76 3309.19 68.75 o 3 6 0 14637.61 14543.82 161.63 o 4 6 0 1856.57 1885.61 68.14 o 5 6 0 3583.84 3607.93 140.16 o 6 6 0 3761.75 4097.21 163.53 o 7 6 0 866.62 975.96 99.93 o 1 7 0 21507.82 21405.87 221.84 o 2 7 0 2301.86 2207.35 44.49 o 3 7 0 154.98 135.24 15.25 o 4 7 0 5700.81 5648.23 113.46 o 5 7 0 8638.65 9422.16 259.56 o 6 7 0 346.64 368.58 62.30 o 7 7 0 4089.02 4624.13 192.08 o 0 8 0 56029.79 56736.72 912.37 o 1 8 0 18.13 28.49 10.65 o 2 8 0 4059.65 4066.70 67.19 o 3 8 0 1098.53 1074.73 45.42 o 4 8 0 2880.63 2822.88 78.90 o 5 8 0 222.09 157.04 44.13 o 6 8 0 9728.62 10097.03 293.31 o 1 9 0 20423.48 20485.14 222.51 o 2 9 0 27.06 48.00 13.64 o 3 9 0 0.53 14.98 16.81 o 4 9 0 1472.61 1422.85 58.65 o 5 9 0 8283.24 8569.49 253.07 o 6 9 0 66.66 40.23 42.83 o 0 10 0 14333.59 15065.07 304.99 o 1 10 0 883.05 988.66 45.86 o 2 10 0 4513.60 4726.73 80.78 o 3 10 0 4516.33 4602.36 82.08 o 4 10 0 3380.89 3419.60 93.90 o 5 10 0 393.13 407.03 57.10 o 6 10 0 4007.23 4212.72 181.69 o 1 11 0 5055.30 5245.10 110.08 o 2 11 0 7299.19 7509.62 137.93 o 3 11 0 401.20 388.26 30.35 o 4 11 0 6134.97 6191.51 136.92 o 5 11 0 1312.93 1565.17 106.42 o 0 12 0 1105.91 1109.63 77.87 o 1 12 0 1435.75 1598.63 64.16 o 2 12 0 421.55 383.35 44.77 o 3 12 0 13365.27 13925.60 218.23 o 4 12 0 306.68 249.18 54.51 o 1 13 0 35.40 35.91 27.49 o 2 13 0 7815.78 7945.01 154.38 o 3 13 0 0.74 31.09 28.81 o 0 14 0 756.82 777.39 80.46 o 1 14 0 1847.55 1848.27 74.27 o 2 14 0 522.05 519.83 49.45 o -7 0 1 5283.61 5649.40 184.29 o -5 0 1 35148.63 35845.74 677.46 o -3 0 1 148.20 176.50 23.36 o 3 0 1 3111.39 2970.71 88.25 o 5 0 1 14184.89 14551.14 317.97 o 7 0 1 8529.27 9118.47 254.37 o -8 1 1 880.85 1120.02 90.85 o -7 1 1 229.57 228.89 33.00 o -6 1 1 17422.09 18923.39 353.66 o -5 1 1 8.84 7.94 15.12 o -4 1 1 10489.30 10149.20 157.77 o -3 1 1 4073.56 4098.51 106.42 o -2 1 1 92.41 91.80 18.17 o 2 1 1 21511.63 20914.80 272.07 o 3 1 1 2514.83 2471.00 55.47 o 4 1 1 839.40 798.16 50.61 o 5 1 1 2276.81 2223.95 72.03 o 6 1 1 10795.93 11151.48 194.93 o 7 1 1 242.05 280.13 36.17 o 8 1 1 3656.05 4033.62 171.31 o -8 2 1 1456.75 1524.94 103.83 o -7 2 1 2626.87 2842.22 129.78 o -6 2 1 1339.97 1458.75 85.66 o -5 2 1 9780.65 10193.06 247.88 o -4 2 1 13254.25 13230.27 306.29 o -3 2 1 2996.96 2973.35 36.78 o -2 2 1 12090.47 12221.78 123.85 o -1 2 1 34577.02 35805.50 556.76 o 0 2 1 846.70 908.60 46.72 o 1 2 1 15725.55 15942.40 255.67 o 2 2 1 4041.44 3821.64 63.42 o 3 2 1 951.25 902.81 31.77 o 4 2 1 20493.19 20113.20 282.06 o 5 2 1 4471.99 4543.62 98.39 o 6 2 1 65.36 54.92 26.61 o 7 2 1 5322.69 5578.02 194.67 o 8 2 1 753.04 844.88 93.44 o -8 3 1 34.02 10.38 40.23 o -7 3 1 2301.10 2535.94 127.19 o -6 3 1 4845.57 5202.95 172.61 o -5 3 1 1717.56 1867.60 57.62 o -4 3 1 1926.37 1944.64 31.38 o -3 3 1 31168.79 30019.23 261.32 o -2 3 1 55.53 67.36 10.52 o -1 3 1 30778.47 31782.83 299.09 o 0 3 1 5431.87 5599.99 74.79 o 1 3 1 46.82 50.96 13.63 o 2 3 1 7958.35 7748.40 84.56 o 3 3 1 42311.90 40831.42 399.06 o 4 3 1 897.76 882.28 36.75 o 5 3 1 8574.00 9027.62 234.91 o 6 3 1 1213.19 1244.61 83.06 o 7 3 1 43.05 84.36 38.93 o -7 4 1 25.24 -12.98 32.45 o -6 4 1 41.55 80.46 35.04 o -5 4 1 121.67 68.78 27.25 o -4 4 1 12245.70 12102.64 219.22 o -3 4 1 5.43 2.96 13.55 o -2 4 1 65022.52 63925.30 744.58 o -1 4 1 214.20 242.56 12.14 o 0 4 1 435.26 467.12 24.66 o 1 4 1 41.46 15.96 7.76 o 2 4 1 17664.93 17014.73 171.50 o 3 4 1 269.25 308.42 14.67 o 4 4 1 34315.42 35139.60 462.90 o 5 4 1 643.47 572.34 61.00 o 6 4 1 1785.31 1746.86 99.93 o 7 4 1 1.73 3.89 31.15 o -7 5 1 3735.60 3994.68 166.12 o -6 5 1 1019.10 1148.57 83.06 o -5 5 1 3157.31 3251.03 127.19 o -4 5 1 317.70 333.92 28.05 o -3 5 1 21670.86 21604.34 222.66 o -2 5 1 109.35 48.67 12.85 o -1 5 1 31046.55 31381.16 303.76 o 0 5 1 387.35 359.52 14.89 o 1 5 1 96.83 86.62 9.47 o 2 5 1 3793.39 3625.38 53.28 o 3 5 1 37817.94 36922.74 357.72 o 4 5 1 939.28 979.85 64.89 o 5 5 1 9200.33 9449.41 251.78 o 6 5 1 263.18 306.29 54.51 o 7 5 1 143.02 147.95 46.72 o -7 6 1 1417.98 1545.70 106.42 o -6 6 1 432.61 372.47 57.10 o -5 6 1 6312.63 6325.57 193.37 o -4 6 1 8066.84 8249.54 167.42 o -3 6 1 711.89 770.38 26.70 o -2 6 1 12123.31 11980.20 136.07 o -1 6 1 8979.95 8628.79 102.46 o 0 6 1 2523.75 2404.07 41.17 o 1 6 1 9896.23 9506.65 109.49 o 2 6 1 5342.23 5116.21 90.63 o 3 6 1 918.89 897.40 27.22 o 4 6 1 18539.74 18736.60 404.92 o 5 6 1 1743.99 1802.67 97.34 o 6 6 1 53.97 88.25 37.64 o 7 6 1 2793.49 2916.20 150.55 o -7 7 1 555.73 647.61 83.06 o -6 7 1 9124.44 9838.76 281.63 o -5 7 1 34.20 64.89 33.74 o -4 7 1 4678.81 4675.21 183.64 o -3 7 1 4121.99 3996.24 86.63 o -2 7 1 552.92 534.63 22.82 o -1 7 1 7880.61 8113.16 101.56 o 0 7 1 38605.71 37844.38 321.65 o 1 7 1 1177.73 1158.60 77.92 o 2 7 1 8655.68 8272.65 104.32 o 3 7 1 2019.55 2011.26 43.55 o 4 7 1 233.42 232.26 26.97 o 5 7 1 4333.12 4291.88 162.23 o 6 7 1 7603.41 7942.65 250.48 o 7 7 1 239.98 264.75 61.00 o -6 8 1 9.32 -14.28 33.74 o -5 8 1 15103.79 15660.77 377.67 o -4 8 1 58.56 134.95 57.10 o -3 8 1 188.16 196.12 24.20 o -2 8 1 242.78 208.84 17.86 o -1 8 1 15859.71 16033.93 178.58 o 0 8 1 297.92 276.75 24.73 o 1 8 1 33648.34 34325.95 342.09 o 2 8 1 179.19 180.14 17.20 o 3 8 1 1128.46 1062.32 34.52 o 4 8 1 1023.90 1043.38 60.35 o 5 8 1 5713.96 6307.40 207.65 o 6 8 1 0.20 5.19 36.34 o -6 9 1 7572.04 8202.21 262.16 o -5 9 1 9.37 28.55 32.45 o -4 9 1 6871.52 6878.64 138.65 o -3 9 1 699.24 682.48 43.17 o -2 9 1 774.18 782.56 30.93 o -1 9 1 719.27 674.75 28.33 o 0 9 1 35500.03 35163.27 423.98 o 1 9 1 1320.44 1253.32 46.78 o 2 9 1 6368.88 6392.59 93.72 o 3 9 1 12.74 2.21 17.52 o 4 9 1 229.65 229.09 30.12 o 5 9 1 338.20 380.26 61.00 o 6 9 1 6283.93 6627.96 232.31 o -6 10 1 388.63 478.89 73.98 o -5 10 1 4929.48 4876.15 121.55 o -4 10 1 3578.25 3460.80 95.87 o -3 10 1 887.31 881.22 37.02 o -2 10 1 4057.16 4030.21 93.49 o -1 10 1 7833.76 8337.70 141.29 o 0 10 1 222.93 215.81 44.77 o 1 10 1 11301.38 11540.83 245.94 o 2 10 1 1565.30 1597.26 55.89 o 3 10 1 399.32 399.26 36.71 o 4 10 1 3779.83 3755.38 98.79 o 5 10 1 2720.57 2729.31 134.97 o -5 11 1 526.54 540.84 61.65 o -4 11 1 2354.43 2315.97 118.10 o -3 11 1 10313.76 10242.25 143.00 o -2 11 1 913.65 888.20 92.15 o -1 11 1 4093.34 4304.60 98.62 o 0 11 1 2470.38 2633.04 76.17 o 1 11 1 510.18 379.37 51.91 o 2 11 1 4316.33 4166.82 104.47 o 3 11 1 9015.15 9041.79 155.09 o 4 11 1 665.79 731.59 53.54 o 5 11 1 2311.08 2419.13 129.78 o -4 12 1 4239.36 4261.46 144.06 o -3 12 1 47.51 27.83 26.14 o -2 12 1 13558.86 13740.04 351.06 o -1 12 1 676.66 622.75 46.69 o 0 12 1 441.84 371.37 38.08 o 1 12 1 700.55 742.23 49.09 o 2 12 1 5291.73 5287.60 115.76 o 3 12 1 0.49 -25.96 38.93 o 4 12 1 7910.33 8394.29 232.31 o -4 13 1 87.33 46.72 45.42 o -3 13 1 8642.94 8701.46 164.30 o -2 13 1 23.97 -37.04 64.89 o -1 13 1 4800.62 5134.16 118.78 o 0 13 1 42.47 57.53 27.89 o 1 13 1 541.12 524.98 46.17 o 2 13 1 109.27 129.63 32.88 o 3 13 1 8307.17 8478.65 240.10 o -2 14 1 4374.35 4743.97 120.36 o -1 14 1 1135.38 1332.64 66.07 o 0 14 1 901.76 1009.40 60.77 o 1 14 1 1320.15 1233.68 75.92 o 2 14 1 3635.96 3894.47 181.05 o -8 0 2 81.22 98.63 41.53 o -6 0 2 18930.66 19987.70 423.09 o -4 0 2 25293.30 25624.12 486.68 o -2 0 2 1703.18 1915.58 55.81 o 2 0 2 21007.84 20387.42 382.86 o 4 0 2 569.97 545.08 45.42 o 6 0 2 9122.74 8744.70 233.61 o -8 1 2 580.87 599.59 76.57 o -7 1 2 4523.03 4834.32 116.87 o -6 1 2 952.39 926.59 46.78 o -5 1 2 27089.91 27403.10 376.67 o -4 1 2 1454.50 1278.35 61.00 o -3 1 2 4079.72 3994.68 105.12 o -2 1 2 4194.80 4404.46 217.38 o -1 1 2 38043.80 40529.56 625.55 o 1 1 2 67277.12 64866.25 1123.91 o 2 1 2 1107.70 1074.26 50.61 o 3 1 2 6864.45 6851.72 125.24 o 4 1 2 3620.16 3649.32 80.69 o 5 1 2 3247.96 3315.93 121.99 o 6 1 2 204.26 175.71 64.89 o 7 1 2 7965.84 8498.73 173.76 o -8 2 2 196.61 198.57 51.91 o -7 2 2 2777.07 2979.79 131.08 o -6 2 2 13978.58 13476.54 319.26 o -5 2 2 174.35 179.10 33.74 o -4 2 2 5998.11 5865.04 76.25 o -3 2 2 18647.32 18246.61 218.23 o -2 2 2 580.73 599.25 30.50 o -1 2 2 14217.76 15200.88 222.89 o 0 2 2 20235.92 21121.43 236.76 o 1 2 2 58.46 80.62 8.44 o 2 2 2 13907.57 13623.03 162.17 o 3 2 2 8516.14 8255.94 132.41 o 4 2 2 164.65 171.31 27.25 o 5 2 2 8671.93 8364.63 150.71 o 6 2 2 2102.99 2069.96 71.30 o 7 2 2 32.31 43.20 24.31 o -8 3 2 5240.52 6020.58 216.74 o -7 3 2 461.07 552.87 70.08 o -6 3 2 1495.62 1592.42 92.15 o -5 3 2 4667.79 4901.10 161.58 o -4 3 2 5612.22 5491.57 63.31 o -3 3 2 2883.93 2758.13 37.37 o -2 3 2 71834.18 71867.98 831.62 o -1 3 2 17800.81 18701.24 185.01 o 0 3 2 4096.04 4075.92 60.55 o 1 3 2 482.53 539.65 19.01 o 2 3 2 5376.23 5417.84 57.88 o 3 3 2 3743.77 3656.86 74.83 o 4 3 2 36718.80 35671.13 473.32 o 5 3 2 808.45 773.51 41.02 o 6 3 2 1349.68 1473.02 93.44 o 7 3 2 1681.31 2054.45 119.40 o -7 4 2 8995.25 9845.25 281.63 o -6 4 2 13.83 -5.19 27.25 o -5 4 2 1558.05 1501.58 81.76 o -4 4 2 987.24 929.79 27.08 o -3 4 2 22559.64 22146.65 225.55 o -2 4 2 1296.44 1524.19 31.86 o -1 4 2 60029.18 60806.51 564.19 o 0 4 2 112.12 107.15 17.91 o 1 4 2 11.61 23.36 12.98 o 2 4 2 115.99 99.19 8.43 o 3 4 2 39272.33 38727.84 326.41 o 4 4 2 16.44 6.49 11.76 o 5 4 2 9822.99 9607.75 251.78 o 6 4 2 3.82 -10.38 25.96 o 7 4 2 283.76 325.75 61.00 o -7 5 2 82.14 109.02 44.13 o -6 5 2 2139.66 2197.21 111.61 o -5 5 2 735.51 804.65 64.89 o -4 5 2 6195.96 5953.88 82.82 o -3 5 2 2731.39 2756.81 65.90 o -2 5 2 62607.71 62625.95 588.01 o -1 5 2 1802.87 1692.13 33.51 o 0 5 2 4152.47 3816.09 53.94 o 1 5 2 391.25 358.52 15.97 o 2 5 2 8622.60 8258.63 97.12 o 3 5 2 2150.22 2174.99 40.23 o 4 5 2 28150.25 27765.52 555.47 o 5 5 2 547.66 657.99 71.38 o 6 5 2 2702.27 2644.95 129.78 o 7 5 2 287.99 290.71 58.40 o -7 6 2 2590.64 2586.55 137.57 o -6 6 2 5353.07 5642.91 193.37 o -5 6 2 437.94 423.09 55.81 o -4 6 2 3355.25 3533.68 61.38 o -3 6 2 16809.66 16709.33 279.03 o -2 6 2 202.66 207.89 17.80 o -1 6 2 14778.34 14713.95 159.69 o 0 6 2 12651.97 12274.77 135.43 o 1 6 2 184.40 208.88 15.01 o 2 6 2 7945.36 7425.47 118.39 o 3 6 2 12084.27 12001.78 137.19 o 4 6 2 11.98 12.98 24.66 o 5 6 2 5734.38 6010.20 194.67 o 6 6 2 2012.89 2176.44 120.70 o 7 6 2 6.18 24.66 38.93 o -7 7 2 1348.98 1486.00 106.42 o -6 7 2 975.62 935.73 81.76 o -5 7 2 15883.49 16360.30 381.56 o -4 7 2 2816.58 2760.23 55.67 o -3 7 2 1678.86 1657.53 53.63 o -2 7 2 3728.38 3635.87 61.39 o -1 7 2 5869.71 5718.72 79.80 o 0 7 2 6207.09 6136.95 70.08 o 1 7 2 32687.36 30973.56 905.76 o 2 7 2 4221.53 4126.52 82.35 o 3 7 2 3330.52 3323.08 58.04 o 4 7 2 4347.97 4509.92 154.44 o 5 7 2 1497.89 1458.75 92.15 o 6 7 2 390.80 532.11 73.98 o 7 7 2 4991.24 5541.68 219.33 o -6 8 2 8244.06 9001.67 271.24 o -5 8 2 40.44 55.81 35.04 o -4 8 2 13039.72 13007.27 209.43 o -3 8 2 455.25 424.80 25.39 o -2 8 2 267.48 279.04 32.42 o -1 8 2 615.16 611.88 25.92 o 0 8 2 27314.43 26974.83 276.76 o 1 8 2 35.03 41.91 11.26 o 2 8 2 16833.65 16554.08 185.10 o 3 8 2 739.89 683.73 28.21 o 4 8 2 45.59 85.66 31.15 o 5 8 2 101.76 134.97 42.83 o 6 8 2 5483.74 6308.69 225.82 o -6 9 2 233.23 175.21 51.91 o -5 9 2 13289.55 13441.50 341.33 o -4 9 2 519.01 530.92 42.21 o -3 9 2 1683.79 1703.67 46.11 o -2 9 2 32.94 26.53 22.50 o -1 9 2 5085.68 5067.70 80.11 o 0 9 2 1445.76 1467.25 49.56 o 1 9 2 29470.64 29413.01 363.38 o 2 9 2 163.45 166.52 18.36 o 3 9 2 2470.85 2407.45 70.50 o 4 9 2 163.37 153.14 38.93 o 5 9 2 1688.25 1889.62 110.31 o 6 9 2 27.62 -15.57 36.34 o -6 10 2 4815.92 4999.20 198.57 o -5 10 2 20.84 21.77 24.32 o -4 10 2 5439.69 5385.85 123.30 o -3 10 2 5308.13 5249.51 90.06 o -2 10 2 0.60 13.92 14.77 o -1 10 2 2653.09 2684.68 153.14 o 0 10 2 10487.58 10725.17 168.86 o 1 10 2 15.03 11.71 18.29 o 2 10 2 6834.90 6851.27 123.63 o 3 10 2 2138.04 2151.83 173.26 o 4 10 2 7.00 -25.96 25.96 o 5 10 2 2574.15 2777.33 137.57 o -5 11 2 2796.59 2898.99 144.06 o -4 11 2 2185.21 2089.98 135.62 o -3 11 2 1442.42 1457.43 48.31 o -2 11 2 11936.67 12066.07 197.27 o -1 11 2 4237.47 4399.12 182.34 o 0 11 2 1433.58 1456.44 56.43 o 1 11 2 1961.60 1895.38 64.22 o 2 11 2 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