# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' rong18 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 991.25 _exptl_crystal_F_000 3400.00 _reflns_d_resolution_high 0.8255 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' _cell_length_a 14.9822 _cell_length_b 14.6274 _cell_length_c 27.1356 _cell_angle_alpha 90.000 _cell_angle_beta 104.981 _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 2 0 0 325208.09 328529.81 9785.86 o 4 0 0 13463.95 15191.16 500.83 o 6 0 0 347888.31 366686.25 12420.10 o 8 0 0 192886.69 198382.16 3728.91 o 10 0 0 2777.68 3215.51 506.85 o 12 0 0 95660.18 97831.23 3776.81 o 14 0 0 93225.66 92857.99 2740.75 o 16 0 0 4357.34 4584.55 739.58 o 1 1 0 37.76 378.47 129.10 o 2 1 0 203977.88 226324.56 3450.98 o 3 1 0 35713.76 39639.02 713.08 o 4 1 0 241064.08 248973.44 3867.24 o 5 1 0 384.44 126.97 171.03 o 6 1 0 11319.19 10020.49 336.71 o 7 1 0 3166.15 3126.92 221.53 o 8 1 0 213436.63 217521.70 3534.35 o 9 1 0 13028.15 13226.10 471.84 o 10 1 0 530164.88 554690.81 10015.78 o 11 1 0 6121.63 6321.28 603.16 o 12 1 0 150766.72 151371.84 2763.67 o 13 1 0 9207.27 8917.81 545.33 o 14 1 0 5573.90 5632.16 502.30 o 15 1 0 5309.80 5612.85 526.05 o 16 1 0 51413.69 51122.23 1347.06 o 17 1 0 5277.36 5472.81 803.71 o 0 2 0 551053.75 620603.31 18936.96 o 1 2 0 21742.14 21226.96 381.99 o 2 2 0 138007.67 143933.77 1994.37 o 3 2 0 27645.53 29151.77 488.52 o 4 2 0 18034.47 18559.18 445.64 o 5 2 0 21601.48 20362.47 487.55 o 6 2 0 341637.88 356234.47 5534.64 o 7 2 0 22251.22 21222.00 691.73 o 8 2 0 186974.08 190432.38 3333.42 o 9 2 0 39148.42 41231.66 1388.04 o 10 2 0 2751.22 2523.20 429.90 o 11 2 0 1853.43 2331.38 361.87 o 12 2 0 89552.59 85176.47 2260.76 o 13 2 0 3201.28 3691.74 434.46 o 14 2 0 71039.18 71624.89 1612.41 o 15 2 0 8859.01 9953.11 622.14 o 16 2 0 2353.23 2135.86 595.69 o 17 2 0 3505.82 3616.88 575.77 o 1 3 0 34.08 201.43 174.45 o 2 3 0 508390.38 554696.31 10078.14 o 3 3 0 13442.40 14016.63 321.52 o 4 3 0 210652.27 223253.55 3104.75 o 5 3 0 5612.74 5351.87 244.67 o 6 3 0 12589.47 10495.89 354.94 o 7 3 0 5327.69 5761.38 289.21 o 8 3 0 19573.49 20273.13 575.17 o 9 3 0 5501.52 4926.71 427.56 o 10 3 0 25611.52 25854.93 944.95 o 11 3 0 168.85 242.06 375.04 o 12 3 0 27.20 680.21 400.30 o 13 3 0 11249.38 11038.29 597.94 o 14 3 0 50665.65 51808.18 1855.29 o 15 3 0 4439.86 4660.30 593.88 o 16 3 0 63078.56 65037.97 2935.78 o 17 3 0 4572.31 4845.54 603.94 o 0 4 0 16940.42 16313.29 729.97 o 1 4 0 2019.26 1974.24 240.91 o 2 4 0 17840.24 17350.78 452.80 o 3 4 0 990.05 1135.17 177.13 o 4 4 0 104184.59 107880.14 1572.88 o 5 4 0 1870.64 2498.10 352.70 o 6 4 0 220390.42 221113.25 3128.09 o 7 4 0 12.72 222.15 90.29 o 8 4 0 81027.08 79496.93 1472.89 o 9 4 0 28965.03 30232.69 1126.06 o 10 4 0 369.33 748.78 254.47 o 11 4 0 1200.82 1148.01 417.89 o 12 4 0 28115.18 27975.39 2457.78 o 13 4 0 3709.17 2836.11 1047.35 o 14 4 0 29686.45 27864.99 1097.77 o 15 4 0 28.48 149.74 479.15 o 16 4 0 31.89 0.00 401.90 o 17 4 0 4947.54 5191.71 637.70 o 1 5 0 5200.30 5253.83 249.34 o 2 5 0 61360.26 62739.34 1253.98 o 3 5 0 52999.89 55452.88 980.66 o 4 5 0 86364.32 89987.04 1348.94 o 5 5 0 87022.23 88188.60 1340.60 o 6 5 0 26323.37 26831.12 533.85 o 7 5 0 1177.96 1092.66 137.36 o 8 5 0 1892.19 2046.01 253.02 o 9 5 0 317.49 166.44 244.32 o 10 5 0 1968.75 2169.92 310.33 o 11 5 0 1220.55 1574.53 441.02 o 12 5 0 15167.03 15422.20 1003.63 o 13 5 0 831.50 1559.63 597.99 o 14 5 0 35109.11 32778.28 1515.05 o 15 5 0 20912.42 22342.72 1062.08 o 16 5 0 22163.90 23366.69 1068.36 o 0 6 0 131.57 391.43 232.74 o 1 6 0 17148.50 18537.04 809.32 o 2 6 0 1911.83 1943.91 197.46 o 3 6 0 7046.24 7097.52 310.73 o 4 6 0 29355.39 30069.63 625.50 o 5 6 0 205689.17 209408.30 2982.51 o 6 6 0 9560.59 9711.55 300.95 o 7 6 0 180539.70 179724.33 2622.08 o 8 6 0 187.77 258.69 306.78 o 9 6 0 14088.54 14147.47 644.39 o 10 6 0 6910.52 7701.78 500.44 o 11 6 0 3466.46 3905.37 668.65 o 12 6 0 2580.06 3863.66 680.78 o 13 6 0 43627.88 43148.32 4078.32 o 14 6 0 1225.34 137.53 1396.47 o 15 6 0 20954.24 21144.50 1004.98 o 16 6 0 2385.68 2272.47 545.60 o 1 7 0 37141.61 35134.66 1068.51 o 2 7 0 41.38 131.61 154.19 o 3 7 0 316641.91 326655.56 5875.78 o 4 7 0 15.41 116.16 170.14 o 5 7 0 239610.61 245818.78 3487.62 o 6 7 0 7053.81 6626.76 268.21 o 7 7 0 95.89 407.46 169.78 o 8 7 0 54679.90 56516.13 1162.86 o 9 7 0 29493.34 27977.43 880.53 o 10 7 0 28835.62 27587.78 918.24 o 11 7 0 54062.79 52684.76 1381.89 o 12 7 0 484.58 54.48 501.04 o 13 7 0 151.89 798.53 556.67 o 14 7 0 357.55 1344.02 609.96 o 15 7 0 52283.84 49960.32 3068.00 o 16 7 0 301.77 813.68 446.17 o 0 8 0 45644.77 45512.18 1819.64 o 1 8 0 266889.72 280628.09 6328.62 o 2 8 0 49942.87 50404.14 1386.93 o 3 8 0 88.35 405.99 348.16 o 4 8 0 21151.76 20978.71 630.86 o 5 8 0 100475.27 99864.90 1740.98 o 6 8 0 12596.58 11943.96 502.38 o 7 8 0 251430.73 252505.00 5750.89 o 8 8 0 4049.05 4170.74 402.64 o 9 8 0 27811.22 27375.66 886.85 o 10 8 0 29558.58 29252.04 952.76 o 11 8 0 13634.94 14319.11 688.10 o 12 8 0 6462.06 6184.10 742.95 o 13 8 0 77728.66 76421.15 2415.95 o 14 8 0 4.84 0.00 500.10 o 15 8 0 39104.02 36039.59 1628.27 o 1 9 0 43405.01 38412.72 1159.44 o 2 9 0 14271.39 14692.04 650.31 o 3 9 0 237055.98 245308.30 4543.03 o 4 9 0 7603.76 8416.39 416.59 o 5 9 0 67080.64 63583.05 1414.53 o 6 9 0 20204.56 19673.70 811.26 o 7 9 0 13730.69 12700.61 582.10 o 8 9 0 40997.04 42400.68 1155.79 o 9 9 0 198784.64 195276.16 3809.09 o 10 9 0 45300.44 46543.50 1278.04 o 11 9 0 156918.23 154134.11 3179.69 o 12 9 0 7988.61 8813.79 621.59 o 13 9 0 5241.04 6005.78 774.23 o 14 9 0 3956.52 3391.11 706.53 o 15 9 0 18335.79 18211.61 1217.63 o 0 10 0 40998.84 42941.41 1861.96 o 1 10 0 396474.34 416533.75 9324.67 o 2 10 0 30583.51 28119.57 1005.03 o 3 10 0 29900.11 28499.63 1745.59 o 4 10 0 622.17 635.58 245.63 o 5 10 0 27194.17 26925.54 1035.11 o 6 10 0 16124.35 16206.10 622.61 o 7 10 0 120251.80 120583.34 2512.08 o 8 10 0 16207.04 15890.33 704.94 o 9 10 0 32383.50 31660.27 1055.63 o 10 10 0 1609.84 1638.26 410.41 o 11 10 0 25652.42 24712.88 942.91 o 12 10 0 7046.38 7212.67 602.70 o 13 10 0 62602.93 64401.96 2206.65 o 14 10 0 8888.04 10746.42 991.00 o 1 11 0 29510.58 30347.27 1084.39 o 2 11 0 15973.83 16116.18 755.44 o 3 11 0 155114.19 153419.78 3735.93 o 4 11 0 60481.74 60033.73 1723.32 o 5 11 0 16227.61 15649.49 1145.18 o 6 11 0 5140.98 4926.37 352.59 o 7 11 0 14817.72 13503.93 653.38 o 8 11 0 1890.09 2258.03 394.32 o 9 11 0 149622.30 148161.28 3291.06 o 10 11 0 1236.69 2062.12 425.77 o 11 11 0 93959.98 95233.81 2289.35 o 12 11 0 10.30 280.73 365.30 o 13 11 0 4523.75 4926.13 755.55 o 0 12 0 3535.71 3269.01 655.92 o 1 12 0 70880.57 67650.66 1929.85 o 2 12 0 5984.70 6438.66 552.97 o 3 12 0 7048.61 6420.25 541.38 o 4 12 0 41396.70 41153.61 1428.21 o 5 12 0 14077.05 13216.82 727.96 o 6 12 0 59748.66 59818.89 1502.46 o 7 12 0 47011.49 45404.18 1269.33 o 8 12 0 21295.22 23174.99 882.88 o 9 12 0 11146.49 12292.23 895.41 o 10 12 0 1268.53 1448.29 401.47 o 11 12 0 18011.88 18599.50 1289.43 o 12 12 0 4794.86 5588.13 713.69 o 1 13 0 12456.95 13119.33 1264.23 o 2 13 0 1517.00 878.08 359.07 o 3 13 0 55888.24 53196.68 1666.39 o 4 13 0 5371.62 4838.44 514.71 o 5 13 0 13334.99 13734.72 1370.02 o 6 13 0 7114.01 7929.10 672.76 o 7 13 0 50.93 254.01 330.82 o 8 13 0 1043.21 989.23 375.78 o 9 13 0 8818.92 8920.79 928.18 o 10 13 0 3619.62 4888.45 554.15 o 11 13 0 1986.12 1517.29 440.44 o 0 14 0 750.81 1100.25 539.54 o 1 14 0 330.65 943.02 377.28 o 2 14 0 2073.52 2610.45 851.63 o 3 14 0 12036.40 12460.98 1105.54 o 4 14 0 58.23 0.00 465.49 o 5 14 0 35636.41 36408.83 1814.35 o 6 14 0 905.08 494.86 433.69 o 7 14 0 12047.73 9921.09 777.56 o 8 14 0 356.50 605.80 357.64 o 9 14 0 594.63 1031.84 412.34 o 10 14 0 85.97 482.57 519.62 o 1 15 0 2156.74 2133.18 456.14 o 2 15 0 6675.44 8018.45 702.11 o 3 15 0 7938.22 7828.76 825.19 o 4 15 0 38980.83 40616.29 1469.26 o 5 15 0 5136.19 5892.67 952.14 o 6 15 0 3100.86 2358.09 524.17 o 7 15 0 15.90 677.78 613.60 o 8 15 0 7.39 271.28 417.12 o 9 15 0 22.49 17.48 692.94 o 0 16 0 224.37 899.24 613.60 o 1 16 0 720.08 488.09 714.10 o 2 16 0 468.68 279.95 393.10 o 3 16 0 2267.25 2003.71 515.52 o 4 16 0 15581.84 17532.29 2242.81 o 5 16 0 8178.89 8241.28 1100.25 o 6 16 0 46934.21 49556.89 2480.85 o 7 16 0 9929.60 10665.99 1131.99 o 1 17 0 3470.29 3190.37 590.98 o 2 17 0 38630.03 43749.56 1655.95 o 3 17 0 7156.49 6676.95 1343.57 o 4 17 0 72247.60 72478.84 3343.06 o -17 0 1 23894.34 23716.43 1293.90 o -15 0 1 7113.17 7930.24 809.93 o -13 0 1 49932.88 48880.57 1735.78 o -11 0 1 310782.59 320860.34 7432.16 o -9 0 1 329533.47 350594.63 6418.50 o -7 0 1 121.40 440.63 180.96 o -5 0 1 240236.73 257963.28 4665.50 o -3 0 1 480140.91 503396.94 14257.80 o -1 0 1 152773.78 167110.77 5310.81 o 1 0 1 40434.23 40899.60 1354.15 o 3 0 1 53912.93 56690.99 1351.10 o 5 0 1 32802.49 31327.90 862.65 o 7 0 1 145960.22 145565.27 4014.85 o 9 0 1 473577.81 495065.25 11053.61 o 11 0 1 253189.77 268640.34 8907.78 o 13 0 1 10707.01 11521.95 858.64 o 15 0 1 31269.79 28944.80 1346.77 o 17 0 1 34477.07 34998.52 2263.97 o -17 1 1 1086.45 1623.67 420.11 o -16 1 1 217.07 0.00 459.62 o -15 1 1 50344.44 52532.66 1336.69 o -14 1 1 973.39 994.43 337.52 o -13 1 1 121937.41 128518.13 2438.49 o -12 1 1 8.09 0.00 310.95 o -11 1 1 56799.16 58695.45 2212.19 o -10 1 1 387.83 506.89 279.40 o -9 1 1 18263.80 18450.79 496.06 o -8 1 1 12538.53 11986.82 318.07 o -7 1 1 184211.58 188684.67 3318.97 o -6 1 1 54905.30 55036.67 906.98 o -5 1 1 13817.29 12715.42 312.02 o -4 1 1 30237.89 29272.33 524.09 o -3 1 1 253056.77 267728.75 3672.40 o -2 1 1 24853.16 27403.80 423.22 o -1 1 1 982576.31 1007942.94 25482.44 o 0 1 1 14692.19 16316.66 321.41 o 1 1 1 358770.94 416512.78 8829.68 o 2 1 1 14301.11 15330.29 319.76 o 3 1 1 57606.75 61815.80 1050.46 o 4 1 1 13031.75 13366.22 519.18 o 5 1 1 195106.14 203399.86 3227.97 o 6 1 1 5068.53 6237.01 263.86 o 7 1 1 170844.17 171283.70 2813.34 o 8 1 1 17198.42 17612.74 501.86 o 9 1 1 23714.59 22464.58 602.06 o 10 1 1 11784.16 11550.25 633.22 o 11 1 1 23135.46 23871.23 1035.30 o 12 1 1 3384.12 2706.07 445.88 o 13 1 1 74410.19 74704.15 1636.00 o 14 1 1 9041.73 9698.27 593.71 o 15 1 1 148.37 846.74 378.34 o 16 1 1 14027.88 13766.77 854.43 o 17 1 1 21126.95 21688.70 1039.62 o -17 2 1 40777.13 39047.64 1353.64 o -16 2 1 26378.69 29376.03 1643.90 o -15 2 1 19967.28 20767.91 817.23 o -14 2 1 42172.26 42444.20 1147.56 o -13 2 1 13071.78 14020.53 648.68 o -12 2 1 40438.78 37533.71 1878.20 o -11 2 1 100210.59 102410.73 1975.29 o -10 2 1 190.58 588.58 245.05 o -9 2 1 58489.25 62536.27 1243.92 o -8 2 1 17162.95 17820.91 520.87 o -7 2 1 70.48 315.52 165.61 o -6 2 1 14141.89 14706.71 338.67 o -5 2 1 162863.97 164474.77 2332.43 o -4 2 1 2179.21 2643.07 131.27 o -3 2 1 38265.22 38790.69 614.17 o -2 2 1 241.75 315.72 79.00 o -1 2 1 25975.79 27650.87 479.98 o 0 2 1 10003.32 11325.29 270.74 o 1 2 1 82838.24 92830.64 1677.20 o 2 2 1 63213.89 68826.49 993.28 o 3 2 1 190336.77 203029.81 2813.83 o 4 2 1 143505.45 153083.38 2437.66 o 5 2 1 2488.89 2069.70 269.17 o 6 2 1 80988.95 79780.58 1404.77 o 7 2 1 53981.20 55580.39 1082.96 o 8 2 1 66607.03 65872.91 1855.29 o 9 2 1 159196.61 162591.66 2761.86 o 10 2 1 10095.44 10823.42 641.03 o 11 2 1 72423.96 72797.99 1793.97 o 12 2 1 198.36 150.68 324.90 o 13 2 1 4278.04 4703.22 488.64 o 14 2 1 2465.32 2712.56 430.50 o 15 2 1 59698.07 61133.52 1735.04 o 16 2 1 5.93 0.00 428.15 o 17 2 1 38293.73 39769.38 1398.27 o -17 3 1 129.20 23.80 539.23 o -16 3 1 149.73 1016.77 453.55 o -15 3 1 16152.95 16226.69 872.97 o -14 3 1 1355.74 1588.26 390.07 o -13 3 1 12591.14 13013.58 632.72 o -12 3 1 1842.43 2040.71 372.67 o -11 3 1 5851.91 6254.40 708.65 o -10 3 1 817.24 918.49 257.90 o -9 3 1 123023.27 122281.73 2144.26 o -8 3 1 19380.75 18217.29 705.47 o -7 3 1 248183.78 256675.91 3622.09 o -6 3 1 88696.22 88611.40 1340.56 o -5 3 1 74980.52 73848.60 1123.43 o -4 3 1 210477.67 222583.56 3094.71 o -3 3 1 15252.82 14757.10 309.56 o -2 3 1 116751.22 126531.98 2002.41 o -1 3 1 75704.15 84468.09 1561.01 o 0 3 1 32131.51 35377.59 714.42 o 1 3 1 310.52 505.72 115.34 o 2 3 1 198174.64 218813.94 3390.49 o 3 3 1 137871.31 149147.05 2099.00 o 4 3 1 11722.26 11793.72 279.30 o 5 3 1 370737.56 386185.75 5314.93 o 6 3 1 21698.32 22247.39 543.62 o 7 3 1 59075.28 58052.59 1124.29 o 8 3 1 30307.38 28124.78 707.00 o 9 3 1 4261.77 4487.58 309.75 o 10 3 1 72084.78 74372.34 1763.85 o 11 3 1 100861.51 104959.63 2857.16 o 12 3 1 2369.27 2639.01 554.94 o 13 3 1 126640.23 129626.84 2857.00 o 14 3 1 11797.84 12061.83 756.54 o 15 3 1 5054.73 4524.41 611.72 o 16 3 1 30208.99 28953.58 1459.21 o 17 3 1 5522.27 5029.35 623.32 o -17 4 1 30662.96 32346.96 1877.83 o -16 4 1 1824.01 2181.35 513.20 o -15 4 1 21196.94 21259.88 1123.17 o -14 4 1 14652.69 14301.61 792.43 o -13 4 1 4.82 126.14 319.96 o -12 4 1 14438.54 15771.82 789.27 o -11 4 1 275.09 702.57 406.70 o -10 4 1 873.26 1142.64 271.19 o -9 4 1 2056.52 2568.32 274.55 o -8 4 1 46181.80 46830.07 1304.05 o -7 4 1 37584.03 37176.85 673.15 o -6 4 1 51813.91 52964.40 871.15 o -5 4 1 143700.94 148753.19 2136.94 o -4 4 1 15451.14 16262.81 352.24 o -3 4 1 34416.06 36323.26 675.03 o -2 4 1 69815.17 72904.67 1398.38 o -1 4 1 201432.53 213285.75 4724.02 o 0 4 1 67581.95 71088.20 1683.16 o 1 4 1 152154.02 163228.48 2563.23 o 2 4 1 3645.18 4118.48 228.67 o 3 4 1 448440.75 481162.53 6557.61 o 4 4 1 1635.48 1956.64 134.35 o 5 4 1 30347.21 28570.59 522.88 o 6 4 1 36907.39 36292.22 647.22 o 7 4 1 3364.15 3331.84 323.72 o 8 4 1 87932.63 88365.81 1611.55 o 9 4 1 4468.47 5093.49 338.48 o 10 4 1 368.54 470.28 252.88 o 11 4 1 11925.40 12242.31 691.79 o 12 4 1 10603.85 9497.13 869.12 o 13 4 1 136362.11 132555.00 7220.38 o 14 4 1 28671.64 28699.81 1119.65 o 15 4 1 85895.65 89170.27 2244.11 o 16 4 1 6605.86 6616.33 689.32 o -16 5 1 666.63 0.00 436.89 o -15 5 1 3166.60 3275.39 548.43 o -14 5 1 4521.25 4714.31 582.68 o -13 5 1 161.70 695.17 559.14 o -12 5 1 8229.23 8060.40 1502.26 o -11 5 1 33832.07 32309.82 871.86 o -10 5 1 31152.55 29941.24 804.72 o -9 5 1 98064.89 100414.55 1828.44 o -8 5 1 29688.72 29371.06 797.09 o -7 5 1 84505.98 85228.89 1334.81 o -6 5 1 51797.87 52804.73 880.25 o -5 5 1 22912.85 22963.40 465.82 o -4 5 1 2610.76 2713.30 158.92 o -3 5 1 28344.98 28121.10 572.96 o -2 5 1 41992.01 44271.86 932.15 o -1 5 1 1910.74 2934.69 235.55 o 0 5 1 1212.00 1391.85 195.90 o 1 5 1 80312.56 85113.24 1636.57 o 2 5 1 126794.98 137838.69 2550.37 o 3 5 1 125921.66 134939.30 2509.96 o 4 5 1 104882.54 106307.66 1568.43 o 5 5 1 83820.93 82116.55 1259.06 o 6 5 1 43868.45 41597.64 729.22 o 7 5 1 7281.69 7041.47 246.03 o 8 5 1 9169.11 9089.51 395.08 o 9 5 1 37908.78 37445.64 891.63 o 10 5 1 48173.41 47696.63 1078.70 o 11 5 1 90344.34 92847.73 3919.63 o 12 5 1 77948.80 79196.21 4305.78 o 13 5 1 35137.95 35894.32 1562.12 o 14 5 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