data_I _shelx_title ' I in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 207.52 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.7789 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 4.8211 _cell_length_b 13.7762 _cell_length_c 7.0113 _cell_angle_alpha 90.000 _cell_angle_beta 98.055 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 1 0 0 7725.47 9072.22 587.74 o 2 0 0 620.71 624.51 86.03 o 3 0 0 8705.98 9979.62 647.53 o 4 0 0 8153.35 9337.26 787.19 o 5 0 0 732.48 934.87 97.00 o 6 0 0 50.96 68.64 16.23 o 1 1 0 4871.47 5204.85 257.89 o 2 1 0 10009.88 10235.95 485.24 o 3 1 0 2703.53 2676.10 123.18 o 4 1 0 85.38 88.04 6.50 o 5 1 0 2065.61 2381.22 261.21 o 6 1 0 694.74 558.42 48.16 o 0 2 0 438.99 402.37 34.15 o 1 2 0 143.87 153.61 8.14 o 2 2 0 3.60 8.48 1.36 o 3 2 0 75.22 101.84 5.45 o 4 2 0 294.53 320.93 20.01 o 5 2 0 7.94 11.13 4.45 o 6 2 0 11.78 19.74 9.74 o 1 3 0 14933.36 16370.21 869.03 o 2 3 0 11627.74 12266.86 560.36 o 3 3 0 4217.21 4183.99 191.83 o 4 3 0 258.82 256.77 16.41 o 5 3 0 2485.98 2445.42 177.18 o 6 3 0 1106.98 798.94 118.88 o 0 4 0 43066.18 33766.97 7157.27 o 1 4 0 8141.58 7527.71 386.17 o 2 4 0 352.37 364.23 25.79 o 3 4 0 7310.97 7276.59 349.80 o 4 4 0 6285.98 6643.19 490.54 o 5 4 0 724.36 856.20 88.90 o 1 5 0 457.11 410.61 22.89 o 2 5 0 5248.66 5320.14 264.31 o 3 5 0 636.47 605.13 31.79 o 4 5 0 5.88 9.38 3.52 o 5 5 0 853.18 789.00 138.55 o 0 6 0 2645.94 2328.53 195.17 o 1 6 0 1362.67 1237.58 68.43 o 2 6 0 2.04 4.36 1.62 o 3 6 0 776.03 810.26 42.13 o 4 6 0 1578.43 1574.60 149.77 o 5 6 0 88.50 122.19 28.83 o 1 7 0 11643.37 12071.04 658.65 o 2 7 0 10793.56 10170.59 521.08 o 3 7 0 2876.61 2675.17 174.11 o 4 7 0 279.11 290.57 22.02 o 5 7 0 1849.96 1801.27 185.96 o 0 8 0 10595.77 8389.45 818.06 o 1 8 0 5501.39 5436.51 300.25 o 2 8 0 69.85 85.28 7.94 o 3 8 0 4184.18 3853.36 219.21 o 4 8 0 3328.23 3126.20 228.21 o 5 8 0 561.59 594.69 114.16 o 1 9 0 21.25 30.90 3.17 o 2 9 0 752.44 770.68 55.67 o 3 9 0 10.75 14.75 3.04 o 4 9 0 1.85 3.09 3.76 o 5 9 0 90.63 100.77 18.03 o 0 10 0 3591.55 3622.08 284.26 o 1 10 0 2164.09 2119.47 116.79 o 2 10 0 16.96 26.19 3.42 o 3 10 0 1384.40 1382.83 103.93 o 4 10 0 1762.52 1714.83 125.96 o 5 10 0 221.39 194.62 28.81 o 1 11 0 5813.41 5792.58 329.69 o 2 11 0 6949.91 6884.54 578.83 o 3 11 0 1480.73 1592.02 116.52 o 4 11 0 182.63 233.11 19.22 o 0 12 0 2360.86 2065.09 214.95 o 1 12 0 2072.65 2440.56 168.87 o 2 12 0 7.13 14.22 3.83 o 3 12 0 1506.16 1712.78 125.70 o 4 12 0 1244.46 1249.28 97.63 o 1 13 0 20.51 29.16 4.07 o 2 13 0 20.89 33.13 4.74 o 3 13 0 56.04 70.75 9.07 o 4 13 0 3.26 5.19 7.24 o 0 14 0 2892.97 3533.08 924.44 o 1 14 0 1744.37 1816.47 125.61 o 2 14 0 57.66 77.43 7.82 o 3 14 0 1241.86 1359.56 94.60 o 1 15 0 2156.94 2411.60 175.43 o 2 15 0 3137.90 3064.04 210.05 o 3 15 0 712.96 679.95 59.45 o 0 16 0 370.57 381.65 49.06 o 1 16 0 445.10 475.69 42.35 o 2 16 0 1.66 -0.23 9.88 o 1 17 0 69.31 69.70 21.94 o -6 1 1 1696.99 1327.64 224.40 o -5 1 1 696.66 628.41 46.34 o -4 1 1 4.40 11.34 2.58 o -3 1 1 4551.29 4485.09 205.38 o -2 1 1 16214.25 17037.12 779.20 o -1 1 1 3560.01 3827.39 184.65 o 0 1 1 822.71 831.49 42.86 o 1 1 1 19795.71 24244.69 1423.28 o 2 1 1 10606.63 10831.67 580.40 o 3 1 1 282.78 301.36 14.29 o 4 1 1 866.63 797.34 47.66 o 5 1 1 1921.18 1963.66 195.22 o -6 2 1 20.94 25.33 11.94 o -5 2 1 2793.70 2910.09 241.52 o -4 2 1 8721.47 8033.87 410.67 o -3 2 1 4833.78 5165.57 236.95 o -2 2 1 1638.18 1613.17 85.15 o -1 2 1 28576.53 25993.50 3857.34 o 0 2 1 14518.17 15019.65 1382.43 o 1 2 1 11003.10 11859.59 659.73 o 2 2 1 2821.56 2678.80 119.67 o 3 2 1 12467.59 12073.24 592.34 o 4 2 1 5054.78 4764.84 283.98 o 5 2 1 335.01 338.06 25.37 o -6 3 1 801.95 764.22 112.95 o -5 3 1 262.78 300.65 38.59 o -4 3 1 1.79 6.01 2.82 o -3 3 1 2304.46 2511.21 121.62 o -2 3 1 6114.95 6875.58 330.77 o -1 3 1 4594.30 4720.49 382.24 o 0 3 1 690.85 612.21 36.33 o 1 3 1 14312.71 13585.44 654.28 o 2 3 1 2950.28 2821.02 146.56 o 3 3 1 303.63 305.32 15.19 o 4 3 1 607.27 643.24 40.37 o 5 3 1 762.33 820.68 85.04 o -5 4 1 221.94 205.00 29.83 o -4 4 1 144.94 164.04 13.65 o -3 4 1 896.15 981.75 47.64 o -2 4 1 110.69 121.29 16.63 o -1 4 1 1237.25 1221.71 68.06 o 0 4 1 2785.61 2710.25 214.99 o 1 4 1 802.09 699.02 33.22 o 2 4 1 969.62 937.57 56.77 o 3 4 1 582.43 634.26 46.60 o 4 4 1 195.11 205.44 16.42 o 5 4 1 31.53 32.13 5.02 o -5 5 1 1352.13 1073.83 79.59 o -4 5 1 49.54 53.53 5.87 o -3 5 1 6093.56 5705.03 291.73 o -2 5 1 15407.36 14888.80 780.70 o -1 5 1 2705.64 2363.02 143.75 o 0 5 1 1366.27 1196.89 99.46 o 1 5 1 12874.06 12310.86 651.78 o 2 5 1 12750.23 13645.17 733.25 o 3 5 1 535.29 540.83 26.75 o 4 5 1 1026.65 851.36 66.78 o 5 5 1 2719.30 2830.45 236.79 o -5 6 1 1682.84 1588.23 115.93 o -4 6 1 5830.39 6154.34 446.13 o -3 6 1 2835.53 2561.63 127.68 o -2 6 1 551.39 513.07 33.49 o -1 6 1 13426.67 13239.65 781.64 o 0 6 1 15608.94 15555.34 921.92 o 1 6 1 3162.52 3036.30 161.36 o 2 6 1 1862.22 1691.75 98.27 o 3 6 1 7422.03 7128.84 365.08 o 4 6 1 3557.39 3683.39 309.14 o 5 6 1 135.34 150.28 14.45 o -5 7 1 74.35 90.92 10.18 o -4 7 1 1.59 3.77 2.99 o -3 7 1 589.03 586.68 30.04 o -2 7 1 723.11 699.38 35.39 o -1 7 1 1459.00 1380.06 82.67 o 0 7 1 338.27 338.71 20.84 o 1 7 1 2550.36 2600.54 136.82 o 2 7 1 283.37 289.49 15.55 o 3 7 1 202.68 222.01 17.03 o 4 7 1 251.24 265.74 41.03 o 5 7 1 130.27 143.01 14.01 o -5 8 1 470.11 480.80 44.61 o -4 8 1 736.15 773.46 83.33 o -3 8 1 1289.57 1190.28 72.68 o -2 8 1 161.33 156.33 8.89 o -1 8 1 2444.49 2088.79 124.20 o 0 8 1 5037.70 5203.43 424.33 o 1 8 1 707.66 711.81 37.00 o 2 8 1 1058.30 1129.35 66.34 o 3 8 1 1503.20 1472.23 101.93 o 4 8 1 670.24 762.72 60.23 o 5 8 1 39.87 58.02 11.15 o -5 9 1 1537.38 1374.18 128.14 o -4 9 1 86.73 113.79 10.16 o -3 9 1 5070.43 5107.49 577.84 o -2 9 1 9582.94 8688.88 445.97 o -1 9 1 2381.33 2205.98 131.75 o 0 9 1 1325.12 1369.81 87.63 o 1 9 1 7845.38 7686.53 391.48 o 2 9 1 8611.66 8192.62 417.56 o 3 9 1 707.71 632.15 47.04 o 4 9 1 941.48 948.69 74.32 o 5 9 1 2360.30 2477.50 254.55 o -5 10 1 661.53 610.37 85.98 o -4 10 1 2404.58 2506.33 181.80 o -3 10 1 1092.77 1001.19 73.68 o -2 10 1 79.71 81.80 6.09 o -1 10 1 4603.69 4389.59 259.94 o 0 10 1 7932.79 8350.87 492.04 o 1 10 1 596.02 634.04 34.66 o 2 10 1 804.90 825.46 59.45 o 3 10 1 2906.27 3339.43 243.20 o 4 10 1 1549.01 1627.83 134.71 o -4 11 1 0.51 -1.64 5.12 o -3 11 1 29.11 26.99 4.67 o -2 11 1 0.43 9.19 3.24 o -1 11 1 37.63 40.77 5.27 o 0 11 1 9.78 14.13 2.50 o 1 11 1 27.39 42.03 3.96 o 2 11 1 3.80 11.08 3.43 o 3 11 1 45.21 45.04 5.31 o 4 11 1 23.27 35.56 6.97 o -4 12 1 1320.62 1309.03 112.13 o -3 12 1 960.45 989.78 72.81 o -2 12 1 178.66 177.16 14.27 o -1 12 1 2508.03 2413.30 201.64 o 0 12 1 4416.41 4338.75 309.34 o 1 12 1 481.18 522.41 36.86 o 2 12 1 535.90 630.47 43.86 o 3 12 1 1801.85 1776.61 122.79 o 4 12 1 1002.15 826.03 70.08 o -4 13 1 70.24 66.54 13.23 o -3 13 1 2569.63 2490.06 180.55 o -2 13 1 4368.02 4270.19 371.96 o -1 13 1 1490.66 1598.98 117.45 o 0 13 1 784.63 864.90 60.18 o 1 13 1 3824.39 4262.05 311.79 o 2 13 1 4048.77 3945.90 268.74 o 3 13 1 417.49 441.56 33.68 o -3 14 1 345.75 371.55 33.24 o -2 14 1 16.88 32.29 5.71 o -1 14 1 1049.80 1084.49 75.50 o 0 14 1 2435.46 2542.65 190.76 o 1 14 1 107.61 116.05 12.43 o 2 14 1 259.92 277.54 22.75 o 3 14 1 734.65 722.16 68.68 o -3 15 1 49.15 72.01 10.02 o -2 15 1 160.51 170.27 14.28 o -1 15 1 110.55 128.71 13.05 o 0 15 1 27.72 48.04 8.02 o 1 15 1 268.21 312.63 28.37 o 2 15 1 101.27 114.13 13.79 o -2 16 1 127.24 143.11 13.94 o -1 16 1 1626.33 1771.64 123.08 o 0 16 1 2444.40 2617.21 222.28 o 1 16 1 283.13 329.13 30.53 o 2 16 1 208.18 233.35 56.50 o -1 17 1 658.26 652.57 70.56 o 0 17 1 293.37 417.50 63.99 o 1 17 1 1576.51 2353.44 503.51 o -5 0 2 3930.31 3998.22 368.22 o -4 0 2 6202.93 5660.90 487.95 o -3 0 2 1661.94 1808.10 117.94 o -2 0 2 3537.88 3766.12 273.37 o -1 0 2 30653.64 32062.07 6796.48 o 1 0 2 83.12 78.83 7.98 o 2 0 2 8462.09 8523.04 614.86 o 3 0 2 9866.05 8676.60 948.97 o 4 0 2 2987.54 2851.35 292.06 o 5 0 2 107.63 113.06 19.50 o -5 1 2 761.12 870.95 75.22 o -4 1 2 976.09 892.24 43.68 o -3 1 2 6407.18 6350.48 307.84 o -2 1 2 4765.76 4847.77 248.14 o -1 1 2 712.75 695.44 38.36 o 0 1 2 6802.52 6901.04 379.79 o 1 1 2 5407.61 5096.20 245.38 o 2 1 2 5521.40 5629.63 271.12 o 3 1 2 41.18 50.42 3.79 o 4 1 2 1858.20 1802.76 177.31 o 5 1 2 1446.06 1614.31 123.38 o -5 2 2 61.00 81.19 7.77 o -4 2 2 320.71 339.13 30.03 o -3 2 2 23.01 31.69 5.12 o -2 2 2 33.92 40.45 2.73 o -1 2 2 512.03 502.51 52.93 o 0 2 2 179.36 178.90 9.93 o 1 2 2 42.72 41.42 2.85 o 2 2 2 5.42 9.23 1.79 o 3 2 2 368.16 360.57 17.80 o 4 2 2 58.50 70.00 6.56 o 5 2 2 4.05 4.93 4.09 o -5 3 2 823.58 786.00 52.17 o -4 3 2 1280.64 1213.87 67.10 o -3 3 2 8156.52 9024.72 432.95 o -2 3 2 8778.08 9094.95 441.56 o -1 3 2 1975.63 2057.83 150.98 o 0 3 2 9980.02 10267.87 564.38 o 1 3 2 13165.12 12623.83 632.33 o 2 3 2 6288.20 5938.35 294.19 o 3 3 2 44.15 55.40 4.02 o 4 3 2 2789.49 2764.50 200.43 o 5 3 2 1940.78 2074.48 234.91 o -5 4 2 3254.83 3087.21 225.79 o -4 4 2 5051.57 5034.48 274.89 o -3 4 2 1397.24 1519.61 78.31 o -2 4 2 3499.51 3426.81 174.74 o -1 4 2 20953.22 20944.16 2224.22 o 0 4 2 18625.82 18775.23 1067.57 o 1 4 2 7.12 13.37 3.73 o 2 4 2 6523.85 6018.69 334.60 o 3 4 2 8043.77 7986.70 419.72 o 4 4 2 2385.96 2467.18 273.80 o 5 4 2 67.42 70.67 12.39 o -5 5 2 264.33 289.02 22.86 o -4 5 2 300.85 334.00 25.34 o -3 5 2 2434.24 2956.22 151.37 o -2 5 2 2049.84 2073.71 112.23 o -1 5 2 2.39 6.36 1.23 o 0 5 2 1106.15 1088.10 60.00 o 1 5 2 1730.57 1553.50 98.28 o 2 5 2 2668.04 2511.90 124.36 o 3 5 2 2.06 10.20 4.67 o 4 5 2 478.15 465.22 36.66 o 5 5 2 681.34 536.35 79.55 o -5 6 2 460.64 446.92 34.34 o -4 6 2 1641.49 1753.00 128.20 o -3 6 2 5.39 9.31 2.60 o -2 6 2 354.66 349.71 18.76 o -1 6 2 3447.06 3259.19 173.18 o 0 6 2 1101.88 1083.34 59.49 o 1 6 2 0.94 2.88 1.81 o 2 6 2 101.42 112.47 6.04 o 3 6 2 2099.76 2130.09 177.18 o 4 6 2 357.67 387.85 29.18 o 5 6 2 12.83 26.42 8.74 o -5 7 2 403.24 357.74 28.20 o -4 7 2 828.65 855.24 63.21 o -3 7 2 6516.56 6509.04 361.10 o -2 7 2 9060.47 9427.68 468.54 o -1 7 2 1120.92 1143.74 65.72 o 0 7 2 5750.33 5789.65 318.91 o 1 7 2 14549.95 15236.56 875.21 o 2 7 2 4735.01 4733.45 236.41 o 3 7 2 0.03 3.14 2.96 o 4 7 2 2197.88 2509.73 195.39 o 5 7 2 1871.70 1733.84 145.75 o -5 8 2 1857.13 1758.91 150.11 o -4 8 2 2995.25 2783.15 201.21 o -3 8 2 776.81 879.68 52.68 o -2 8 2 2581.94 2582.89 132.89 o -1 8 2 8943.90 8467.16 503.85 o 0 8 2 6357.27 5882.63 320.78 o 1 8 2 201.30 198.90 11.40 o 2 8 2 3351.77 3342.21 166.84 o 3 8 2 4408.61 5249.45 341.26 o 4 8 2 1350.94 1196.30 100.74 o 5 8 2 17.41 35.02 12.86 o -5 9 2 13.73 14.05 6.86 o -4 9 2 14.57 18.03 4.98 o -3 9 2 241.12 235.59 15.32 o -2 9 2 264.10 272.55 14.88 o -1 9 2 3.96 8.93 2.79 o 0 9 2 33.12 39.13 4.14 o 1 9 2 256.21 237.69 17.52 o 2 9 2 326.96 386.87 23.22 o 3 9 2 23.31 25.52 4.62 o 4 9 2 12.67 22.88 5.16 o -5 10 2 755.81 661.93 69.72 o -4 10 2 1786.27 1575.83 168.79 o -3 10 2 54.89 70.36 7.12 o -2 10 2 661.08 682.31 40.91 o -1 10 2 4187.51 4148.86 246.17 o 0 10 2 1940.46 1854.74 115.72 o 1 10 2 38.94 49.83 4.46 o 2 10 2 726.73 691.40 50.96 o 3 10 2 2401.35 2368.86 172.29 o 4 10 2 496.49 592.92 96.19 o -4 11 2 358.09 354.31 31.53 o -3 11 2 4071.63 4046.71 293.23 o -2 11 2 5658.72 5523.01 324.77 o -1 11 2 381.47 381.15 34.59 o 0 11 2 2410.22 2346.94 153.38 o 1 11 2 9471.43 9205.02 632.20 o 2 11 2 2639.80 2262.77 164.67 o 3 11 2 8.93 19.45 7.73 o 4 11 2 1199.66 1157.21 97.86 o -4 12 2 1278.43 1139.38 97.93 o -3 12 2 230.78 261.52 20.61 o -2 12 2 1008.81 988.25 72.33 o -1 12 2 2850.21 2844.12 250.88 o 0 12 2 1569.42 1710.94 124.76 o 1 12 2 159.56 176.74 14.03 o 2 12 2 1031.41 1092.64 80.35 o 3 12 2 1694.12 1640.43 127.81 o -4 13 2 13.86 11.52 7.97 o -3 13 2 50.79 55.50 9.56 o -2 13 2 18.30 18.86 4.17 o -1 13 2 0.02 12.75 5.37 o 0 13 2 22.14 28.48 6.00 o 1 13 2 18.64 30.31 5.06 o 2 13 2 20.49 32.59 5.89 o 3 13 2 11.14 7.54 12.57 o -3 14 2 163.17 201.63 22.58 o -2 14 2 582.51 555.51 42.03 o -1 14 2 2943.89 2883.98 209.61 o 0 14 2 1845.12 1782.06 123.58 o 1 14 2 47.42 71.14 9.49 o 2 14 2 1038.67 1214.77 123.22 o 3 14 2 1568.12 1476.37 216.40 o -3 15 2 1978.49 1893.59 188.32 o -2 15 2 2524.63 2232.13 210.55 o -1 15 2 83.84 106.30 9.88 o 0 15 2 861.93 911.89 72.55 o 1 15 2 3939.03 4216.24 543.73 o 2 15 2 1238.46 1276.90 173.41 o -2 16 2 161.09 154.50 15.13 o -1 16 2 621.94 745.38 69.65 o 0 16 2 262.89 318.88 41.32 o 1 16 2 28.92 39.08 10.94 o -1 17 2 0.20 5.13 16.33 o 0 17 2 78.83 131.09 37.12 o -5 1 3 1.44 10.86 6.39 o -4 1 3 1353.21 1321.88 150.96 o -3 1 3 6861.98 6636.24 341.20 o -2 1 3 5964.06 6122.79 313.64 o -1 1 3 417.98 457.19 25.47 o 0 1 3 6189.42 6269.53 322.88 o 1 1 3 14833.83 14044.44 660.66 o 2 1 3 1286.02 1280.41 65.72 o 3 1 3 680.34 676.19 35.14 o 4 1 3 1741.23 1592.30 130.68 o 5 1 3 1480.37 1339.90 112.38 o -5 2 3 3846.98 3882.68 280.68 o -4 2 3 5198.45 5215.99 385.55 o -3 2 3 19.39 25.07 2.59 o -2 2 3 11497.78 12138.79 623.27 o -1 2 3 16571.49 19239.10 2029.17 o 0 2 3 6897.74 7045.69 387.21 o 1 2 3 396.95 419.60 20.62 o 2 2 3 9024.83 9964.78 510.48 o 3 2 3 8083.53 8242.03 449.99 o 4 2 3 822.87 925.62 128.24 o 5 2 3 378.54 507.33 53.55 o -5 3 3 1.54 0.19 5.96 o -4 3 3 758.71 815.26 82.80 o -3 3 3 2566.07 2682.72 137.97 o -2 3 3 3634.47 3700.69 203.71 o -1 3 3 37.67 47.48 4.70 o 0 3 3 4052.93 4107.26 236.61 o 1 3 3 7720.71 7963.23 385.40 o 2 3 3 473.94 490.27 25.49 o 3 3 3 351.54 350.48 30.05 o 4 3 3 880.46 1128.15 131.09 o 5 3 3 633.75 574.43 58.76 o -5 4 3 235.64 284.76 23.09 o -4 4 3 72.58 87.24 7.41 o -3 4 3 147.07 163.43 10.04 o -2 4 3 840.85 815.90 53.69 o -1 4 3 1208.63 1349.93 98.89 o 0 4 3 945.88 929.88 51.54 o 1 4 3 12.94 21.51 2.11 o 2 4 3 1763.05 1665.43 85.49 o 3 4 3 114.59 119.35 9.74 o 4 4 3 82.79 97.46 9.61 o 5 4 3 17.93 34.40 7.14 o -5 5 3 20.83 38.81 7.88 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