data_2239559 _cell_angle_alpha 90.000 _cell_angle_beta 105.423 _cell_angle_gamma 90.000 _cell_length_a 7.2416 _cell_length_b 14.6215 _cell_length_c 12.9562 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8289 _[local]_cod_data_source_file is5358Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 049MMD14 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 289.11 _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 15739.48 17860.76 488.93 o 4 0 0 3464.73 3330.70 148.96 o 6 0 0 5280.59 5614.10 370.50 o 8 0 0 631.65 681.30 95.05 o 1 1 0 4845.07 5459.54 125.91 o 2 1 0 11235.51 12805.95 318.27 o 3 1 0 10519.72 11362.31 318.47 o 4 1 0 98.53 109.34 14.51 o 5 1 0 472.16 491.06 33.48 o 6 1 0 235.36 278.39 28.14 o 7 1 0 824.11 892.25 71.75 o 8 1 0 37.51 49.78 27.84 o 0 2 0 53977.04 51389.27 1755.10 o 1 2 0 756.46 864.34 21.26 o 2 2 0 17418.17 19133.36 471.34 o 3 2 0 217.29 210.95 17.31 o 4 2 0 2494.12 2467.92 95.92 o 5 2 0 14.93 6.82 8.30 o 6 2 0 4240.66 4404.16 168.31 o 7 2 0 118.87 101.25 21.83 o 8 2 0 249.02 273.66 67.95 o 1 3 0 894.57 901.95 26.18 o 2 3 0 233.45 254.41 12.68 o 3 3 0 12769.58 13254.11 433.52 o 4 3 0 314.88 326.71 24.37 o 5 3 0 500.20 542.53 36.70 o 6 3 0 256.38 297.13 29.56 o 7 3 0 342.22 399.82 37.04 o 8 3 0 56.74 -0.10 23.54 o 0 4 0 6046.56 6261.45 223.81 o 1 4 0 5.85 2.90 3.04 o 2 4 0 4935.51 5060.66 137.85 o 3 4 0 390.67 416.63 24.20 o 4 4 0 2128.90 2141.75 78.10 o 5 4 0 453.80 438.54 31.54 o 6 4 0 2088.98 2285.69 100.35 o 7 4 0 129.11 154.84 30.37 o 8 4 0 158.73 243.83 40.03 o 1 5 0 2210.98 2272.69 74.69 o 2 5 0 122.05 109.68 12.25 o 3 5 0 7424.93 7935.80 214.48 o 4 5 0 1744.02 1752.31 67.50 o 5 5 0 905.49 942.72 46.17 o 6 5 0 19.15 0.53 9.84 o 7 5 0 185.60 186.00 31.19 o 8 5 0 87.20 105.83 31.21 o 0 6 0 2289.25 2274.05 93.29 o 1 6 0 3263.33 3574.02 113.19 o 2 6 0 605.90 613.17 76.05 o 3 6 0 826.15 834.10 32.19 o 4 6 0 301.01 295.86 22.15 o 5 6 0 1866.63 2041.52 80.24 o 6 6 0 870.87 927.11 60.59 o 7 6 0 137.64 148.74 30.71 o 1 7 0 6133.11 6238.78 186.29 o 2 7 0 3085.72 3194.30 140.50 o 3 7 0 576.76 590.25 30.09 o 4 7 0 2171.67 2215.57 83.01 o 5 7 0 880.18 995.48 61.98 o 6 7 0 28.32 21.53 16.44 o 7 7 0 15.28 36.21 21.01 o 0 8 0 36.34 81.99 25.20 o 1 8 0 8576.62 8829.80 257.01 o 2 8 0 114.26 125.43 10.82 o 3 8 0 218.58 216.53 19.98 o 4 8 0 6.63 -3.12 11.65 o 5 8 0 351.66 345.87 36.26 o 6 8 0 48.71 49.85 20.21 o 7 8 0 317.46 317.43 43.11 o 1 9 0 84.19 105.82 18.21 o 2 9 0 4809.80 4619.39 139.74 o 3 9 0 2002.51 2097.29 83.61 o 4 9 0 460.49 461.09 40.90 o 5 9 0 1196.09 1269.18 76.02 o 6 9 0 71.17 76.85 29.50 o 7 9 0 15.98 26.49 24.86 o 0 10 0 225.99 201.15 38.44 o 1 10 0 6114.37 6323.01 217.37 o 2 10 0 656.10 592.89 59.26 o 3 10 0 9.62 1.42 12.48 o 4 10 0 2.82 -0.83 12.30 o 5 10 0 1554.78 1415.02 88.68 o 6 10 0 181.08 183.15 35.82 o 1 11 0 57.42 47.86 20.47 o 2 11 0 3339.07 3501.31 153.01 o 3 11 0 1085.17 1079.12 75.64 o 4 11 0 1769.26 1667.24 101.22 o 5 11 0 70.12 25.45 17.99 o 6 11 0 72.90 89.17 28.89 o 0 12 0 288.14 470.39 79.01 o 1 12 0 4367.09 4864.92 211.67 o 2 12 0 530.25 638.23 89.77 o 3 12 0 15.63 8.44 22.97 o 4 12 0 1.14 -6.29 19.65 o 5 12 0 1722.13 1736.70 112.32 o 6 12 0 90.65 55.98 27.44 o 1 13 0 74.41 81.53 33.49 o 2 13 0 2186.26 2550.57 132.39 o 3 13 0 44.32 19.02 25.30 o 4 13 0 2209.01 2420.42 140.00 o 5 13 0 39.60 41.97 24.82 o 0 14 0 744.56 1009.44 97.10 o 1 14 0 2290.31 2640.81 142.50 o 2 14 0 34.80 30.59 27.80 o 3 14 0 2.98 3.54 21.52 o 4 14 0 48.51 35.00 27.50 o 5 14 0 701.11 594.04 84.90 o 1 15 0 12.31 11.11 22.70 o 2 15 0 1677.63 1882.90 139.99 o 3 15 0 0.09 -15.19 29.66 o 4 15 0 645.87 716.68 110.90 o 0 16 0 92.15 86.50 48.64 o 1 16 0 1325.56 1424.46 92.45 o 2 16 0 37.65 8.27 41.12 o 3 16 0 14.91 10.73 29.97 o 1 17 0 254.24 325.82 50.17 o 2 17 0 416.72 569.47 93.68 o -7 0 1 96.36 60.09 34.97 o -5 0 1 7772.58 8209.12 508.05 o -3 0 1 14009.23 14220.23 557.45 o -1 0 1 2762.00 3256.05 108.27 o 1 0 1 20401.27 24100.76 767.31 o 3 0 1 1485.90 1541.38 76.07 o 5 0 1 754.99 839.44 57.12 o 7 0 1 2682.93 2718.63 213.57 o -8 1 1 1555.00 1654.44 112.80 o -7 1 1 3.33 -8.18 15.15 o -6 1 1 777.13 789.18 47.92 o -5 1 1 9.78 14.62 8.62 o -4 1 1 2056.02 2183.95 86.18 o -3 1 1 39.29 41.96 9.11 o -2 1 1 83584.34 92926.31 2049.30 o -1 1 1 588.18 646.58 19.46 o 1 1 1 61.69 56.14 4.39 o 2 1 1 6760.96 6875.67 175.15 o 3 1 1 446.83 484.44 23.86 o 4 1 1 5577.71 5944.03 177.45 o 5 1 1 491.14 519.23 35.06 o 6 1 1 1335.60 1515.27 74.28 o 7 1 1 39.36 30.31 17.87 o 8 1 1 69.18 69.71 26.94 o -8 2 1 1.68 -10.08 17.54 o -7 2 1 175.43 163.83 26.28 o -6 2 1 12.98 15.58 11.30 o -5 2 1 6195.37 6558.78 230.92 o -4 2 1 1113.85 1281.51 69.86 o -3 2 1 3513.26 3534.93 125.10 o -2 2 1 30658.03 35649.09 872.98 o -1 2 1 1262.70 1451.58 30.36 o 0 2 1 840.58 897.98 24.90 o 1 2 1 42886.79 47548.12 1094.85 o 2 2 1 7.94 10.14 4.46 o 3 2 1 2274.66 2277.15 86.48 o 4 2 1 1692.56 1772.45 74.63 o 5 2 1 1457.14 1670.67 75.13 o 6 2 1 3.32 3.48 11.76 o 7 2 1 1204.73 1351.41 74.31 o 8 2 1 88.93 63.19 30.27 o -8 3 1 771.32 779.09 70.29 o -7 3 1 52.83 30.90 17.31 o -6 3 1 1189.49 1168.85 82.48 o -5 3 1 215.06 250.49 23.98 o -4 3 1 7806.35 8328.94 281.76 o -3 3 1 126.63 115.29 13.35 o -2 3 1 17399.63 18886.88 439.33 o -1 3 1 2890.81 3173.09 82.04 o 0 3 1 5.15 4.43 3.55 o 1 3 1 872.38 860.70 33.28 o 2 3 1 1822.56 1819.63 54.41 o 3 3 1 642.90 653.10 34.13 o 4 3 1 9364.68 9976.37 335.76 o 5 3 1 661.31 663.53 40.60 o 6 3 1 250.74 256.28 27.88 o 7 3 1 109.31 130.54 33.28 o 8 3 1 76.37 91.46 32.17 o -8 4 1 0.11 21.79 19.13 o -7 4 1 16.65 21.95 13.33 o -6 4 1 254.86 240.12 26.84 o -5 4 1 5493.44 5817.91 208.40 o -4 4 1 1847.88 1994.82 73.17 o -3 4 1 3303.21 3492.24 113.82 o -2 4 1 141.69 143.41 10.51 o -1 4 1 1857.84 1879.15 64.89 o 0 4 1 0.46 -3.22 3.22 o 1 4 1 10298.42 10076.87 660.64 o 2 4 1 2559.12 2567.66 74.01 o 3 4 1 7404.59 7653.46 207.31 o 4 4 1 1005.17 1031.45 45.93 o 5 4 1 696.43 699.27 38.77 o 6 4 1 292.45 328.66 28.57 o 7 4 1 675.05 781.80 58.81 o 8 4 1 65.68 67.33 26.25 o -8 5 1 337.97 371.63 46.36 o -7 5 1 359.01 394.92 41.00 o -6 5 1 592.80 618.05 46.03 o -5 5 1 97.35 124.21 16.79 o -4 5 1 246.77 268.93 20.10 o -3 5 1 2377.42 2519.55 86.54 o -2 5 1 2441.84 2257.97 76.44 o -1 5 1 93.25 64.61 11.52 o 0 5 1 9235.15 9767.66 306.93 o 1 5 1 8286.59 8327.08 334.37 o 2 5 1 559.75 544.90 34.53 o 3 5 1 1758.83 1753.90 55.82 o 4 5 1 4270.57 4492.38 147.92 o 5 5 1 834.08 847.99 43.73 o 6 5 1 860.34 960.13 62.52 o 7 5 1 52.50 16.83 19.01 o -8 6 1 68.20 96.62 36.11 o -7 6 1 437.74 469.43 44.74 o -6 6 1 349.43 364.10 36.24 o -5 6 1 932.47 1021.14 49.29 o -4 6 1 2007.46 2037.65 76.35 o -3 6 1 4467.47 4521.70 145.54 o -2 6 1 521.40 505.09 58.31 o -1 6 1 312.25 310.73 18.64 o 0 6 1 5.39 8.45 4.88 o 1 6 1 6499.07 6653.78 222.76 o 2 6 1 7106.23 6796.75 246.67 o 3 6 1 1490.69 1588.51 51.78 o 4 6 1 231.93 244.63 19.63 o 5 6 1 76.12 95.85 21.95 o 6 6 1 703.78 754.11 65.80 o 7 6 1 1051.95 1140.27 74.74 o -7 7 1 262.23 309.57 39.56 o -6 7 1 56.79 46.45 20.63 o -5 7 1 0.80 2.09 8.43 o -4 7 1 18.71 13.46 7.51 o -3 7 1 1932.60 1985.63 88.00 o -2 7 1 1497.51 1369.71 57.47 o -1 7 1 8842.99 9152.92 290.83 o 0 7 1 2015.46 1872.54 64.45 o 1 7 1 794.20 825.24 35.13 o 2 7 1 718.07 679.97 81.72 o 3 7 1 2744.92 2751.63 117.64 o 4 7 1 1194.80 1217.52 67.42 o 5 7 1 933.28 973.64 61.96 o 6 7 1 940.61 931.09 63.81 o 7 7 1 0.03 0.85 17.66 o -7 8 1 305.54 288.00 42.26 o -6 8 1 309.38 392.66 40.66 o -5 8 1 566.01 587.17 45.13 o -4 8 1 2221.64 2241.75 84.85 o -3 8 1 850.73 821.01 41.33 o -2 8 1 257.54 229.34 17.65 o -1 8 1 1124.48 1277.72 57.66 o 0 8 1 6109.81 6345.57 210.29 o 1 8 1 1229.11 1324.87 51.80 o 2 8 1 1707.04 1490.64 81.16 o 3 8 1 1543.20 1565.60 95.36 o 4 8 1 3.35 14.01 16.78 o 5 8 1 111.11 150.19 28.65 o 6 8 1 1679.23 1806.49 99.42 o 7 8 1 625.38 581.00 57.50 o -7 9 1 573.67 566.78 59.48 o -6 9 1 23.07 0.30 16.63 o -5 9 1 8.64 -0.34 12.24 o -4 9 1 30.71 23.32 14.58 o -3 9 1 3123.50 3058.93 115.47 o -2 9 1 48.60 48.04 10.68 o -1 9 1 10503.99 11295.45 357.75 o 0 9 1 2085.74 2020.65 115.96 o 1 9 1 457.86 458.65 25.58 o 2 9 1 64.57 95.19 23.67 o 3 9 1 964.62 1003.75 66.43 o 4 9 1 612.01 656.51 58.38 o 5 9 1 1305.03 1256.09 76.46 o 6 9 1 118.78 120.76 36.28 o 7 9 1 0.19 6.13 21.72 o -7 10 1 37.42 59.17 34.85 o -6 10 1 560.67 455.68 49.40 o -5 10 1 497.85 465.55 51.46 o -4 10 1 976.13 916.39 124.95 o -3 10 1 0.56 -14.84 14.84 o -2 10 1 2.78 6.06 7.91 o -1 10 1 99.04 118.83 25.93 o 0 10 1 8565.02 5424.10 351.21 o 1 10 1 506.84 521.11 42.53 o 2 10 1 2611.35 2438.35 152.50 o 3 10 1 2125.94 2249.60 120.29 o 4 10 1 529.18 537.28 65.07 o 5 10 1 6.41 -5.41 14.66 o 6 10 1 892.05 861.17 69.63 o -6 11 1 223.00 164.01 36.04 o -5 11 1 146.09 135.89 42.99 o -4 11 1 286.73 202.80 52.98 o -3 11 1 3896.73 3812.95 181.08 o -2 11 1 303.81 306.21 27.97 o -1 11 1 4096.86 4703.06 217.77 o 0 11 1 708.76 965.62 66.07 o 1 11 1 225.57 200.14 28.17 o 2 11 1 669.66 587.14 64.59 o 3 11 1 1701.30 1701.96 103.15 o 4 11 1 575.86 506.74 107.54 o 5 11 1 1178.50 1165.63 159.69 o 6 11 1 143.39 109.37 31.29 o -6 12 1 633.41 669.29 90.66 o -5 12 1 54.72 71.18 26.15 o -4 12 1 2511.61 2453.99 134.59 o -3 12 1 18.99 12.44 19.75 o -2 12 1 245.58 265.52 45.29 o -1 12 1 155.21 142.43 32.06 o 0 12 1 1871.34 2417.16 103.39 o 1 12 1 505.80 644.51 59.40 o 2 12 1 3654.68 3363.84 175.16 o 3 12 1 0.18 46.37 43.51 o 4 12 1 22.31 9.02 19.13 o 5 12 1 11.96 -12.13 18.15 o 6 12 1 567.31 240.62 125.49 o -5 13 1 37.15 11.63 39.46 o -4 13 1 10.04 7.78 19.27 o -3 13 1 2405.96 2330.32 119.00 o -2 13 1 493.47 569.27 52.00 o -1 13 1 3035.78 3589.02 142.37 o 0 13 1 279.62 334.19 39.79 o 1 13 1 23.29 -4.22 16.81 o 2 13 1 0.23 29.70 79.42 o 3 13 1 2396.75 2176.67 160.71 o 4 13 1 18.63 15.91 23.55 o 5 13 1 813.21 838.49 109.14 o -5 14 1 0.45 -10.28 29.67 o -4 14 1 1527.59 1684.12 155.62 o -3 14 1 1.17 -3.84 17.54 o -2 14 1 183.84 223.32 38.27 o -1 14 1 54.52 82.95 30.57 o 0 14 1 1196.18 1411.18 81.60 o 1 14 1 1.82 -18.75 19.85 o 2 14 1 2066.03 2153.17 151.96 o 3 14 1 60.59 16.34 24.51 o 4 14 1 11.02 -15.38 23.81 o -4 15 1 7.06 -10.93 25.24 o -3 15 1 797.07 787.74 73.15 o -2 15 1 68.04 71.88 27.80 o -1 15 1 2519.91 3113.42 135.27 o 0 15 1 161.07 190.78 37.16 o 1 15 1 0.96 24.78 24.07 o 2 15 1 37.10 39.81 26.80 o 3 15 1 542.09 435.65 122.68 o 4 15 1 58.99 72.82 36.60 o -3 16 1 212.29 260.11 53.77 o -2 16 1 125.03 135.58 52.90 o -1 16 1 1.60 -0.67 32.46 o 0 16 1 1084.44 1506.03 93.11 o 1 16 1 43.02 0.79 32.25 o 2 16 1 372.25 398.44 76.38 o 3 16 1 28.15 11.91 31.74 o -2 17 1 148.92 158.75 44.70 o -1 17 1 792.28 911.41 75.66 o 0 17 1 137.85 168.35 39.10 o 1 17 1 28.89 53.62 37.33 o 2 17 1 0.17 3.03 49.12 o -8 0 2 589.09 685.96 96.84 o -6 0 2 146.29 177.40 45.67 o -4 0 2 5756.33 6179.84 384.14 o -2 0 2 24441.32 26571.82 1022.12 o 0 0 2 16.60 9.61 3.13 o 2 0 2 3474.79 3591.40 152.05 o 4 0 2 3337.42 3673.11 165.47 o 6 0 2 3.93 5.63 21.22 o 8 0 2 326.16 260.39 62.64 o -8 1 2 9.73 14.66 20.30 o -7 1 2 2441.74 2411.51 140.44 o -6 1 2 11.54 -2.72 10.94 o -5 1 2 1725.16 1739.04 76.10 o -4 1 2 2271.79 2431.80 93.93 o -3 1 2 2142.85 2234.56 70.45 o -2 1 2 8573.83 9726.20 268.94 o -1 1 2 33685.45 36440.39 883.79 o 0 1 2 1.52 -2.28 2.28 o 1 1 2 271.93 388.81 16.36 o 2 1 2 86.45 97.86 10.01 o 3 1 2 1501.03 1695.43 59.60 o 4 1 2 264.93 310.33 21.24 o 5 1 2 3360.03 3674.76 121.31 o 6 1 2 32.52 33.63 17.38 o 7 1 2 664.97 776.17 81.21 o 8 1 2 1.20 -25.87 25.87 o -8 2 2 602.93 576.51 95.43 o -7 2 2 3.68 6.94 16.03 o -6 2 2 203.30 209.89 24.41 o -5 2 2 103.94 95.90 16.38 o -4 2 2 22486.51 23491.23 760.71 o -3 2 2 1624.99 1699.29 56.18 o -2 2 2 16680.98 18222.22 497.38 o -1 2 2 189.91 206.49 8.89 o 0 2 2 308.81 295.56 62.18 o 1 2 2 2274.29 2345.40 75.62 o 2 2 2 10469.91 11146.78 317.71 o 3 2 2 1000.97 1115.04 43.39 o 4 2 2 3636.23 3918.64 144.33 o 5 2 2 1573.71 1794.55 80.50 o 6 2 2 44.62 27.04 15.14 o 7 2 2 166.92 200.93 45.61 o -8 3 2 23.79 13.70 19.91 o -7 3 2 1949.94 2073.00 96.55 o -6 3 2 875.05 908.11 52.42 o -5 3 2 1812.09 1875.38 80.11 o -4 3 2 8465.48 9409.14 316.18 o -3 3 2 3118.26 3243.21 116.24 o -2 3 2 5.55 4.41 3.09 o -1 3 2 12994.59 13802.53 358.58 o 0 3 2 1606.64 789.93 97.48 o 1 3 2 11586.29 12599.84 371.86 o 2 3 2 3089.24 2952.51 84.34 o 3 3 2 4425.47 4932.71 156.32 o 4 3 2 28.06 17.64 9.48 o 5 3 2 2425.79 2726.61 111.13 o 6 3 2 315.85 359.02 33.45 o 7 3 2 396.77 426.39 50.66 o -8 4 2 440.18 467.13 63.88 o -7 4 2 17.09 41.60 16.32 o -6 4 2 648.94 601.49 41.90 o -5 4 2 635.63 670.82 39.58 o -4 4 2 8363.92 8872.29 271.10 o -3 4 2 1853.87 1911.52 68.10 o -2 4 2 1887.40 1947.27 57.14 o -1 4 2 9313.53 9545.38 372.39 o 0 4 2 1078.67 1214.68 79.46 o 1 4 2 3260.07 3198.19 124.56 o 2 4 2 16482.48 16893.45 442.06 o 3 4 2 3993.88 4230.30 120.25 o 4 4 2 2664.87 2879.25 102.04 o 5 4 2 120.65 121.18 18.22 o 6 4 2 85.21 56.98 20.71 o 7 4 2 129.34 144.00 35.68 o -8 5 2 55.79 19.79 28.09 o -7 5 2 681.94 673.56 50.95 o -6 5 2 2288.58 2421.32 94.07 o -5 5 2 2800.36 2787.69 100.20 o -4 5 2 352.43 374.83 24.14 o -3 5 2 101.77 99.32 12.05 o -2 5 2 67.72 90.19 10.85 o -1 5 2 7082.47 7066.99 221.10 o 0 5 2 3929.23 3763.70 160.48 o 1 5 2 8438.76 8285.12 338.75 o 2 5 2 5840.70 5992.09 221.77 o 3 5 2 382.50 396.31 18.82 o 4 5 2 2697.00 2865.93 101.79 o 5 5 2 3009.78 3246.15 117.03 o 6 5 2 306.43 340.68 38.31 o 7 5 2 601.30 655.56 56.90 o -8 6 2 43.91 54.63 35.15 o -7 6 2 76.01 56.56 21.31 o -6 6 2 17.27 3.23 10.77 o -5 6 2 544.25 562.67 33.66 o -4 6 2 709.86 705.29 36.78 o -3 6 2 3306.66 3370.68 111.73 o -2 6 2 5397.12 5083.89 158.77 o -1 6 2 2873.35 3086.28 116.56 o 0 6 2 3558.79 3813.20 126.63 o 1 6 2 2321.61 2360.04 115.32 o 2 6 2 4971.47 4885.19 187.41 o 3 6 2 4821.02 4804.29 186.95 o 4 6 2 3574.01 3511.90 121.44 o 5 6 2 1.15 13.84 14.79 o 6 6 2 17.85 8.08 19.32 o 7 6 2 201.80 245.37 46.33 o -7 7 2 722.32 631.06 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