# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' I in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 670.09 _exptl_crystal_F_000 2088.00 _reflns_d_resolution_high 0.9201 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.5491 _cell_length_b 12.6183 _cell_length_c 15.6584 _cell_angle_alpha 90.000 _cell_angle_beta 110.598 _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 0 181.82 -40.54 70.43 o 2 0 0 256317.70 314857.75 6124.80 o 3 0 0 954.43 1225.85 174.33 o 4 0 0 45338.50 54056.09 1195.73 o 5 0 0 47084.90 59922.25 1367.98 o 6 0 0 75857.73 83095.73 1822.94 o 7 0 0 51751.37 59008.92 1402.95 o 8 0 0 30.98 -181.73 250.18 o 9 0 0 24066.78 23285.58 863.72 o 10 0 0 23266.30 23413.46 851.42 o 11 0 0 1037.54 1565.51 421.34 o 12 0 0 20844.96 21290.79 1531.61 o 13 0 0 8179.64 7489.72 715.88 o 1 1 0 8708.11 12021.39 329.44 o 2 1 0 6929.46 7748.91 198.62 o 3 1 0 11005.70 12440.53 285.02 o 4 1 0 5498.27 6592.12 251.01 o 5 1 0 63351.03 68600.06 1073.94 o 6 1 0 5858.18 6760.14 290.31 o 7 1 0 58820.09 62852.63 1047.89 o 8 1 0 767.02 492.33 311.69 o 9 1 0 2801.25 2786.03 265.32 o 10 1 0 9830.00 9976.73 463.01 o 11 1 0 4083.89 3825.54 352.87 o 12 1 0 20000.55 19068.19 932.57 o 13 1 0 990.30 880.68 390.51 o 0 2 0 227719.86 232449.20 3768.00 o 1 2 0 309.91 200.03 134.41 o 2 2 0 19526.84 22264.46 386.50 o 3 2 0 24037.88 25290.00 415.69 o 4 2 0 40979.54 46184.12 658.90 o 5 2 0 47586.14 54084.59 901.21 o 6 2 0 4895.45 4707.07 266.78 o 7 2 0 6486.09 6640.75 316.35 o 8 2 0 429.43 464.82 241.07 o 9 2 0 1172.75 1048.27 242.17 o 10 2 0 4102.71 3815.05 334.80 o 11 2 0 4676.36 4910.23 390.84 o 12 2 0 11316.15 10917.91 1064.83 o 1 3 0 5799.93 7154.49 318.37 o 2 3 0 9081.42 9774.60 328.15 o 3 3 0 18476.91 18983.66 402.59 o 4 3 0 2959.47 3726.70 222.77 o 5 3 0 219327.23 225764.92 2602.69 o 6 3 0 4167.02 4621.36 257.86 o 7 3 0 118051.07 118339.20 1850.58 o 8 3 0 546.71 318.92 226.44 o 9 3 0 547.11 542.60 250.11 o 10 3 0 32844.36 31705.94 1738.40 o 11 3 0 17860.46 15969.63 546.62 o 12 3 0 44736.78 44993.55 1745.37 o 13 3 0 5810.50 5382.37 1819.61 o 0 4 0 57641.84 62475.85 1222.08 o 1 4 0 10346.50 11024.26 512.19 o 2 4 0 73624.13 78510.52 1525.77 o 3 4 0 1158.48 1879.61 229.80 o 4 4 0 1568.49 1798.58 229.65 o 5 4 0 14929.42 14748.97 872.52 o 6 4 0 8002.02 7441.16 324.94 o 7 4 0 84695.39 81928.06 1397.94 o 8 4 0 2941.75 3002.26 336.63 o 9 4 0 23703.78 22296.41 1366.70 o 10 4 0 35566.42 34244.70 852.23 o 11 4 0 103.48 395.25 356.11 o 12 4 0 4876.86 4957.91 496.49 o 13 4 0 79.59 -569.84 1227.01 o 14 4 0 2498.31 5270.35 1379.00 o 15 4 0 1411.51 2804.03 1782.43 o 1 5 0 9705.89 10877.60 413.22 o 2 5 0 13977.51 14125.04 653.40 o 3 5 0 2949.20 2917.56 358.83 o 4 5 0 7855.80 7566.61 361.59 o 5 5 0 17072.27 16448.45 469.15 o 6 5 0 43.25 323.00 252.05 o 7 5 0 29602.97 26306.35 691.76 o 8 5 0 7054.30 7135.03 471.76 o 9 5 0 145.12 312.65 439.12 o 10 5 0 15378.83 15290.61 896.49 o 11 5 0 3190.28 3223.14 454.82 o 12 5 0 2858.10 2860.72 1111.09 o 13 5 0 5141.90 4694.91 1203.42 o 14 5 0 871.80 2232.72 1962.03 o 15 5 0 1645.17 3766.70 1179.36 o 16 5 0 5111.53 4357.63 1788.71 o 0 6 0 179258.98 186337.97 4746.16 o 1 6 0 402.25 249.05 289.48 o 2 6 0 77426.10 80278.85 1319.58 o 3 6 0 1797.85 3245.50 367.89 o 4 6 0 6320.93 6441.87 444.51 o 5 6 0 11919.45 11016.91 556.18 o 6 6 0 55416.36 49485.20 1116.54 o 7 6 0 33527.14 28269.85 1037.44 o 8 6 0 1725.11 1543.16 633.85 o 9 6 0 1623.17 1353.39 441.29 o 10 6 0 35351.13 30110.71 834.24 o 11 6 0 4183.67 4954.74 766.73 o 12 6 0 17428.06 15902.42 1487.63 o 13 6 0 197.11 589.94 941.48 o 14 6 0 168.88 -216.20 933.27 o 15 6 0 7183.21 7777.22 1113.61 o 16 6 0 1595.94 2028.76 964.70 o 1 7 0 198.67 -189.07 271.77 o 2 7 0 56740.62 52867.64 992.42 o 3 7 0 47495.33 47015.45 951.38 o 4 7 0 22579.44 21895.63 669.78 o 5 7 0 51214.68 48814.82 1996.85 o 6 7 0 1820.73 1427.98 462.93 o 7 7 0 6841.40 6751.91 882.14 o 8 7 0 1641.51 1558.18 482.17 o 9 7 0 472.41 -473.95 473.95 o 10 7 0 260.75 33.16 621.86 o 11 7 0 1970.85 2958.89 821.94 o 12 7 0 10900.11 12522.79 1108.52 o 13 7 0 36.06 1515.02 827.74 o 14 7 0 10294.16 11511.83 1406.20 o 15 7 0 3998.04 5401.65 866.41 o 0 8 0 6006.08 6226.04 591.20 o 1 8 0 1996.46 1617.24 395.73 o 2 8 0 926.05 51.08 330.24 o 3 8 0 18494.70 15806.73 669.86 o 4 8 0 3170.27 3229.14 437.33 o 5 8 0 6034.91 6013.45 453.18 o 6 8 0 27125.33 22598.23 1089.73 o 7 8 0 2946.41 3187.50 510.85 o 8 8 0 15671.04 13104.18 782.36 o 9 8 0 17293.23 15106.05 1076.24 o 10 8 0 106.65 968.14 610.18 o 11 8 0 12246.84 12191.63 1016.78 o 12 8 0 3412.32 4217.51 1123.18 o 13 8 0 71.00 -543.70 681.24 o 14 8 0 3378.28 5596.77 771.99 o 1 9 0 17602.81 15791.03 455.97 o 2 9 0 1275.59 1166.13 302.63 o 3 9 0 13985.97 12207.24 432.25 o 4 9 0 638.01 499.61 328.95 o 5 9 0 43147.69 38919.11 991.96 o 6 9 0 6.74 -145.66 632.67 o 7 9 0 10207.13 9799.92 968.55 o 8 9 0 595.10 1740.22 613.90 o 9 9 0 48.31 -412.18 583.44 o 10 9 0 4529.54 4268.59 1042.02 o 11 9 0 5522.09 5645.60 1015.58 o 12 9 0 9648.80 9583.74 866.59 o 13 9 0 1218.25 1889.65 655.30 o 0 10 0 28615.29 29247.97 986.07 o 1 10 0 12523.70 10707.30 543.91 o 2 10 0 16138.55 15589.05 761.27 o 3 10 0 26150.19 23827.65 1186.80 o 4 10 0 78.49 773.87 509.93 o 5 10 0 843.72 1329.39 472.17 o 6 10 0 636.28 566.25 570.52 o 7 10 0 15963.27 15939.50 1056.24 o 8 10 0 8128.67 8029.55 1567.48 o 9 10 0 18977.20 19884.82 1038.22 o 10 10 0 9129.03 9056.94 852.40 o 11 10 0 2722.97 2612.43 782.30 o 12 10 0 2330.63 2609.74 616.69 o 1 11 0 15623.62 15973.83 844.91 o 2 11 0 24421.04 23107.38 947.54 o 3 11 0 2127.52 2332.19 579.75 o 4 11 0 27737.95 25661.09 1419.38 o 5 11 0 351.04 687.42 585.97 o 6 11 0 2615.75 1942.01 755.59 o 7 11 0 170.29 268.10 950.91 o 8 11 0 3289.62 5345.21 1108.26 o 9 11 0 1521.42 2166.24 683.78 o 10 11 0 680.71 958.77 621.67 o 0 12 0 8573.39 8436.69 944.10 o 1 12 0 142.31 362.98 508.89 o 2 12 0 2286.27 2261.11 546.13 o 3 12 0 220.38 471.46 499.60 o 4 12 0 937.65 892.76 506.78 o 5 12 0 3450.92 4340.75 511.17 o 6 12 0 2347.64 3153.42 1079.46 o 7 12 0 2415.99 3510.40 985.99 o 8 12 0 2.01 -614.22 850.89 o 1 13 0 2550.57 2651.94 475.98 o 2 13 0 13990.42 13773.82 680.45 o 3 13 0 5617.50 6204.42 673.65 o 4 13 0 15909.03 15809.94 729.72 o 5 13 0 9791.65 10811.50 706.80 o -13 1 1 11636.57 10665.26 544.77 o -12 1 1 25690.22 25715.36 661.21 o -11 1 1 21172.08 21828.24 610.84 o -10 1 1 32483.91 33242.93 889.19 o -9 1 1 559.11 491.18 206.17 o -8 1 1 14650.03 15618.09 731.00 o -7 1 1 151938.31 174194.52 2545.24 o -6 1 1 28.72 -174.88 174.88 o -5 1 1 449020.09 512896.25 7079.92 o -4 1 1 3320.48 3731.03 201.84 o -3 1 1 12002.46 14061.45 234.21 o -2 1 1 405.68 519.92 71.33 o -1 1 1 23265.23 30393.40 523.65 o 0 1 1 3900.27 5020.80 179.47 o 1 1 1 78311.34 86950.21 1354.60 o 2 1 1 5621.12 5899.84 149.57 o 3 1 1 28535.54 30554.95 409.43 o 4 1 1 1432.45 2072.97 207.16 o 5 1 1 179645.72 195390.34 2796.56 o 6 1 1 4054.84 4534.56 309.87 o 7 1 1 66559.48 73180.70 1206.16 o 8 1 1 82.43 37.63 216.38 o 9 1 1 6707.19 6392.36 353.90 o 10 1 1 24239.98 24234.63 984.12 o 11 1 1 5610.25 5173.52 397.30 o 12 1 1 46539.54 44734.20 1014.06 o -13 2 1 97.41 32.40 357.32 o -12 2 1 25146.01 25239.35 633.16 o -11 2 1 6521.36 6061.48 402.21 o -10 2 1 30399.43 30231.91 707.14 o -9 2 1 11178.62 10460.93 404.03 o -8 2 1 5796.45 6009.02 349.36 o -7 2 1 49483.94 52990.76 932.04 o -6 2 1 80495.76 86169.22 2126.64 o -5 2 1 44388.68 47408.69 1319.76 o -4 2 1 23460.12 25256.71 464.29 o -3 2 1 54.73 256.48 128.97 o -2 2 1 173490.08 197538.89 2233.67 o -1 2 1 162.74 363.08 156.42 o 0 2 1 418008.31 482595.34 5740.25 o 1 2 1 11465.60 14195.77 302.39 o 2 2 1 111272.58 130222.58 1499.66 o 3 2 1 133.14 -68.34 122.34 o 4 2 1 5622.21 6515.19 224.92 o 5 2 1 43277.19 46509.51 697.03 o 6 2 1 30676.79 30259.61 771.80 o 7 2 1 88351.50 91685.71 1481.53 o 8 2 1 570.56 230.92 282.44 o 9 2 1 6074.38 6760.86 504.04 o 10 2 1 24263.98 23555.83 825.70 o 11 2 1 4099.30 3986.55 389.20 o 12 2 1 16848.04 15990.81 994.62 o -13 3 1 213.54 -6.22 688.62 o -12 3 1 9457.97 9414.47 853.12 o -11 3 1 1.85 55.78 433.22 o -10 3 1 238.90 210.25 265.08 o -9 3 1 936.75 1183.49 261.31 o -8 3 1 12624.90 12575.84 435.50 o -7 3 1 2853.39 2856.39 459.29 o -6 3 1 478.71 685.76 215.13 o -5 3 1 3189.76 3629.11 219.73 o -4 3 1 20756.13 21894.84 416.60 o -3 3 1 28262.93 29485.65 718.00 o -2 3 1 2325.11 2479.07 198.04 o -1 3 1 11676.66 12053.40 571.64 o 0 3 1 3393.84 3849.91 288.87 o 1 3 1 22427.89 24727.59 512.99 o 2 3 1 60353.78 63403.52 840.34 o 3 3 1 4708.66 5419.80 570.68 o 4 3 1 28920.83 30757.83 605.06 o 5 3 1 5765.07 6195.61 274.69 o 6 3 1 3251.95 3724.49 276.74 o 7 3 1 1348.75 1523.01 246.64 o 8 3 1 515.19 281.82 241.70 o 9 3 1 2030.10 1887.01 332.20 o 10 3 1 1086.19 991.38 304.79 o 11 3 1 749.13 837.60 345.10 o 12 3 1 79.64 451.69 379.88 o 13 3 1 4279.37 5592.53 1681.11 o -15 4 1 9699.77 9194.38 1987.17 o -14 4 1 1626.57 2815.76 1497.05 o -13 4 1 91.94 947.97 1204.41 o -12 4 1 28711.89 27340.15 733.26 o -11 4 1 9019.64 9317.86 805.21 o -10 4 1 20925.84 18047.06 753.91 o -9 4 1 29.87 354.46 278.07 o -8 4 1 2099.85 2142.20 294.60 o -7 4 1 17968.15 17858.34 527.14 o -6 4 1 37671.70 36729.32 930.49 o -5 4 1 5686.18 5663.32 293.03 o -4 4 1 8299.72 8212.05 404.77 o -3 4 1 9027.84 8566.17 337.68 o -2 4 1 79145.23 88268.91 1259.90 o -1 4 1 104.95 -131.39 540.65 o 0 4 1 309373.41 333731.41 4096.00 o 1 4 1 6000.81 6998.07 450.51 o 2 4 1 51947.18 52727.68 1056.79 o 3 4 1 7669.72 7593.05 339.38 o 4 4 1 20751.17 21733.30 470.38 o 5 4 1 72498.72 76938.13 1171.22 o 6 4 1 64200.95 60379.83 947.79 o 7 4 1 28263.96 26620.34 721.78 o 8 4 1 3249.21 3328.24 500.03 o 9 4 1 124.97 278.28 388.41 o 10 4 1 15996.38 14760.12 616.18 o 11 4 1 19328.30 17805.36 637.01 o 12 4 1 19195.61 18321.66 1573.31 o 13 4 1 1825.47 1880.16 1255.88 o 14 4 1 3346.59 4470.46 1328.26 o 15 4 1 1472.05 1420.08 1810.18 o -16 5 1 62.61 -1036.26 1627.43 o -15 5 1 2296.14 2882.75 1289.17 o -14 5 1 14474.42 17176.22 1465.51 o -13 5 1 3952.56 5464.40 1833.22 o -12 5 1 64445.63 57382.03 1555.07 o -11 5 1 27607.84 25521.33 768.29 o -10 5 1 15305.62 14765.57 532.20 o -9 5 1 1641.12 1559.78 359.64 o -8 5 1 64.63 317.33 301.13 o -7 5 1 79208.03 78058.02 1593.81 o -6 5 1 224.14 -147.96 252.95 o -5 5 1 119711.67 119058.99 1532.70 o -4 5 1 11813.13 11856.50 404.65 o -3 5 1 34749.30 35812.50 701.68 o -2 5 1 4552.72 5017.67 501.82 o -1 5 1 2416.98 2344.96 280.72 o 0 5 1 9369.06 8419.08 365.29 o 1 5 1 7644.99 6379.65 360.08 o 2 5 1 33000.72 31430.64 744.22 o 3 5 1 21231.29 20616.24 703.18 o 4 5 1 10916.46 10584.07 436.17 o 5 5 1 159515.81 156359.95 2945.56 o 6 5 1 7656.84 7119.17 428.91 o 7 5 1 49037.57 44919.61 1382.38 o 8 5 1 1077.79 405.15 348.60 o 9 5 1 289.16 366.43 355.16 o 10 5 1 23892.78 19922.00 1132.07 o 11 5 1 8831.92 9600.37 668.75 o 12 5 1 40061.96 40078.57 1821.58 o 13 5 1 235.09 1225.40 1129.38 o 14 5 1 9954.74 10220.80 1333.53 o 15 5 1 847.49 331.83 1360.38 o 16 5 1 306.26 1310.12 1638.43 o -16 6 1 1889.99 3310.11 1038.29 o -15 6 1 1837.79 5062.32 2017.01 o -14 6 1 1940.19 3690.42 1015.32 o -13 6 1 56.89 -309.78 879.95 o -12 6 1 334.80 61.47 694.85 o -11 6 1 13498.36 12224.12 747.47 o -10 6 1 2348.02 2304.57 481.09 o -9 6 1 19752.64 16483.54 912.19 o -8 6 1 7100.73 5975.32 907.97 o -7 6 1 10379.86 9076.78 1325.56 o -6 6 1 4541.28 3477.46 429.89 o -5 6 1 2788.60 2390.40 379.07 o -4 6 1 1890.95 2043.76 359.41 o -3 6 1 11954.10 11644.43 561.40 o -2 6 1 9715.05 9789.93 468.22 o -1 6 1 1337.03 1153.56 332.70 o 0 6 1 4413.23 5017.58 357.46 o 1 6 1 9092.60 7798.57 422.81 o 2 6 1 142.60 68.57 295.25 o 3 6 1 14436.41 13674.14 503.02 o 4 6 1 144.07 139.75 297.79 o 5 6 1 569.57 203.91 326.94 o 6 6 1 8261.97 7300.70 517.47 o 7 6 1 11163.12 10318.00 634.36 o 8 6 1 25210.63 21452.16 820.95 o 9 6 1 30342.20 27430.40 1337.90 o 10 6 1 11222.52 11047.49 714.02 o 11 6 1 11403.79 13803.95 1219.82 o 12 6 1 81.46 -923.27 923.27 o 13 6 1 68.08 639.16 1619.06 o 14 6 1 1408.81 2957.85 1281.32 o 15 6 1 23.62 -335.34 1136.01 o -15 7 1 44.45 -533.99 758.53 o -14 7 1 139.61 -663.36 891.21 o -13 7 1 8741.56 10711.47 1533.44 o -12 7 1 6810.42 7472.73 910.04 o -11 7 1 16537.68 15066.78 939.77 o -10 7 1 9722.11 10282.94 1229.81 o -9 7 1 632.93 834.60 485.78 o -8 7 1 2172.56 1955.51 454.41 o -7 7 1 37082.37 33376.02 2632.01 o -6 7 1 401.95 -117.16 471.12 o -5 7 1 38170.20 36619.23 912.21 o -4 7 1 2390.70 2622.28 393.34 o -3 7 1 1733.99 2466.62 367.41 o -2 7 1 8415.19 7096.39 433.00 o -1 7 1 23640.18 22905.20 608.19 o 0 7 1 5.63 -58.67 283.42 o 1 7 1 46162.58 43047.36 1034.68 o 2 7 1 1654.78 1133.63 326.64 o 3 7 1 2994.17 3601.95 397.44 o 4 7 1 3957.81 4550.37 445.96 o 5 7 1 41994.20 41130.59 963.73 o 6 7 1 1084.85 1073.01 611.56 o 7 7 1 35535.06 27806.81 979.70 o 8 7 1 2252.44 1898.43 491.89 o 9 7 1 3673.25 3231.05 618.62 o 10 7 1 13181.16 13317.27 1126.73 o 11 7 1 316.12 438.23 818.07 o 12 7 1 10253.04 10386.64 1073.92 o 13 7 1 3137.31 4012.23 2434.87 o 14 7 1 64.15 -148.49 777.97 o -14 8 1 171.70 -756.57 816.60 o -13 8 1 38.75 -221.26 668.11 o -12 8 1 5307.89 5142.43 802.12 o -11 8 1 4487.52 4775.40 831.00 o -10 8 1 19196.68 17589.96 1413.10 o -9 8 1 12797.64 12264.29 1326.30 o -8 8 1 4444.36 3829.47 538.82 o -7 8 1 20739.40 17725.93 1473.08 o -6 8 1 10535.26 9681.79 601.70 o -5 8 1 1402.24 1266.76 849.85 o -4 8 1 2838.02 2622.94 426.51 o -3 8 1 15511.26 15299.54 581.29 o -2 8 1 47243.20 46007.05 1159.06 o -1 8 1 7555.48 6650.07 433.08 o 0 8 1 110840.25 106651.77 1680.07 o 1 8 1 1802.97 1768.37 558.76 o 2 8 1 22178.54 21273.30 670.28 o 3 8 1 3205.06 3488.08 424.49 o 4 8 1 3030.84 2506.16 425.78 o 5 8 1 3109.43 3333.45 436.71 o 6 8 1 3244.59 2254.87 546.35 o 7 8 1 16185.33 12562.22 761.30 o 8 8 1 1522.25 1125.60 645.01 o 9 8 1 6581.22 6032.44 732.16 o 10 8 1 13817.26 13254.67 1051.66 o 11 8 1 98.94 886.73 1259.32 o 12 8 1 3704.24 6148.59 1454.38 o 13 8 1 1079.47 494.40 708.07 o 14 8 1 215.76 247.97 659.12 o -13 9 1 2800.16 3897.87 692.77 o -12 9 1 3211.61 2810.70 694.01 o -11 9 1 24.06 371.73 649.49 o -10 9 1 1907.00 1720.38 684.92 o -9 9 1 2556.16 1694.54 698.52 o -8 9 1 7943.54 8645.29 1098.49 o -7 9 1 96.21 -583.25 583.25 o -6 9 1 633.08 91.71 475.61 o -5 9 1 7882.67 7934.93 475.91 o -4 9 1 61743.68 56962.56 801.51 o -3 9 1 15260.22 13907.88 473.06 o -2 9 1 71053.87 63942.20 894.61 o -1 9 1 1822.37 1725.48 314.36 o 0 9 1 1209.62 1106.86 302.87 o 1 9 1 12668.90 10634.24 432.13 o 2 9 1 35727.32 33361.43 676.27 o 3 9 1 22912.32 21870.44 580.49 o 4 9 1 39101.44 33637.97 672.79 o 5 9 1 16124.44 13943.41 523.91 o 6 9 1 6802.72 5397.47 855.00 o 7 9 1 989.85 212.06 622.64 o 8 9 1 690.32 433.09 608.97 o 9 9 1 1031.94 1506.87 739.92 o 10 9 1 94.53 910.23 692.08 o 11 9 1 621.54 1020.39 681.33 o 12 9 1 2475.37 2720.84 700.66 o 13 9 1 1717.70 2050.77 634.05 o -12 10 1 1942.52 2272.13 603.96 o -11 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