# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 050909e in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 766.24 _exptl_crystal_F_000 2352.00 _reflns_d_resolution_high 0.8406 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 14.4638 _cell_length_b 15.5788 _cell_length_c 17.4668 _cell_angle_alpha 90.000 _cell_angle_beta 104.906 _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 85491.76 92013.30 1512.13 o 4 0 0 378160.53 393974.78 6169.26 o 6 0 0 151743.94 153882.42 2637.72 o 8 0 0 13686.94 13922.01 429.26 o 10 0 0 24071.12 23137.55 1168.26 o 12 0 0 2941.28 2898.23 614.38 o 14 0 0 712.16 810.06 491.86 o 16 0 0 1257.18 592.90 556.90 o 1 1 0 154731.72 147611.03 1902.02 o 2 1 0 4924.09 4656.13 169.96 o 3 1 0 23205.02 23418.97 520.54 o 4 1 0 34778.63 36074.82 759.49 o 5 1 0 13741.57 14112.99 289.75 o 6 1 0 13875.05 13550.77 300.07 o 7 1 0 3010.75 3263.77 268.80 o 8 1 0 3600.26 3172.28 139.13 o 9 1 0 10985.96 10393.39 310.38 o 10 1 0 1954.03 1600.74 296.41 o 11 1 0 8893.81 8378.04 532.21 o 12 1 0 472.91 233.40 245.03 o 13 1 0 492.52 543.80 303.75 o 14 1 0 3229.76 2313.16 462.87 o 15 1 0 2449.88 1980.98 455.03 o 16 1 0 2463.98 2075.89 570.22 o 0 2 0 55505.93 55595.07 1373.79 o 1 2 0 12849.14 13013.06 191.34 o 2 2 0 47430.38 48740.56 630.75 o 3 2 0 133521.73 132842.80 1563.22 o 4 2 0 73128.20 72607.85 938.32 o 5 2 0 66439.17 66741.38 902.48 o 6 2 0 1200.92 1322.81 165.04 o 7 2 0 1250.11 1403.90 210.21 o 8 2 0 25730.32 25164.87 504.58 o 9 2 0 12775.52 12878.18 362.29 o 10 2 0 11504.09 11425.03 363.90 o 11 2 0 9326.05 9574.60 451.56 o 12 2 0 2336.98 1951.12 360.47 o 13 2 0 1348.67 705.58 508.98 o 14 2 0 4644.99 4148.44 529.08 o 15 2 0 6200.50 6252.34 662.87 o 16 2 0 195.98 -291.61 367.10 o 1 3 0 15641.86 16369.79 215.77 o 2 3 0 16832.94 16978.44 250.66 o 3 3 0 16804.78 17699.70 249.47 o 4 3 0 207193.98 206193.36 2403.46 o 5 3 0 1641.31 1951.53 282.16 o 6 3 0 33566.32 33041.25 566.76 o 7 3 0 14204.78 14223.10 352.68 o 8 3 0 1065.47 924.71 146.95 o 9 3 0 438.80 325.03 134.53 o 10 3 0 27475.13 26508.36 584.56 o 11 3 0 5842.31 5051.22 496.42 o 12 3 0 5361.61 5140.88 429.69 o 13 3 0 3098.66 2638.77 433.37 o 14 3 0 2323.45 2027.07 450.83 o 15 3 0 313.41 141.34 329.42 o 16 3 0 7475.27 7634.74 782.84 o 0 4 0 3727.73 3978.68 158.44 o 1 4 0 19193.21 20255.66 378.52 o 2 4 0 111156.98 113355.13 1101.82 o 3 4 0 27321.67 26953.28 310.52 o 4 4 0 58934.87 59449.01 650.10 o 5 4 0 90547.96 91890.98 1034.96 o 6 4 0 10335.44 9980.19 289.95 o 7 4 0 460.56 450.44 118.10 o 8 4 0 858.26 684.79 142.82 o 9 4 0 8469.37 7890.54 309.41 o 10 4 0 4519.75 4778.37 370.71 o 11 4 0 9161.32 9456.83 469.40 o 12 4 0 176.11 111.10 203.38 o 13 4 0 530.31 359.73 245.74 o 14 4 0 499.88 677.58 359.38 o 15 4 0 6531.58 5614.08 929.09 o 16 4 0 289.90 -1.35 267.49 o 1 5 0 29328.03 28463.13 364.86 o 2 5 0 1033.79 1240.77 85.54 o 3 5 0 226956.08 228775.05 2145.49 o 4 5 0 36323.00 36125.17 412.30 o 5 5 0 9270.07 9508.18 185.90 o 6 5 0 1916.17 1753.90 136.80 o 7 5 0 43802.46 45609.00 658.58 o 8 5 0 1386.11 1407.89 154.20 o 9 5 0 1988.94 1803.39 195.20 o 10 5 0 9355.21 10016.30 330.85 o 11 5 0 6760.23 7510.20 332.93 o 12 5 0 114.78 -76.25 168.93 o 13 5 0 1512.76 1033.88 258.10 o 14 5 0 935.04 831.44 268.31 o 15 5 0 280.32 -58.31 247.99 o 16 5 0 2352.18 1482.83 352.47 o 0 6 0 209681.58 212797.19 2836.53 o 1 6 0 15063.07 15241.99 327.06 o 2 6 0 102939.21 107548.34 2074.35 o 3 6 0 2306.68 2152.25 120.34 o 4 6 0 11430.64 11216.84 240.06 o 5 6 0 25.20 11.60 70.25 o 6 6 0 3068.02 2770.30 172.00 o 7 6 0 8579.84 8883.57 264.50 o 8 6 0 260.55 8.99 105.95 o 9 6 0 1237.24 957.79 181.37 o 10 6 0 38.62 -66.77 137.84 o 11 6 0 21.84 -134.67 134.67 o 12 6 0 392.64 219.04 194.13 o 13 6 0 1757.61 1560.19 287.34 o 14 6 0 141.69 -220.04 220.04 o 15 6 0 481.51 -55.84 264.57 o 1 7 0 260122.58 266112.03 2912.27 o 2 7 0 32855.55 32799.37 507.96 o 3 7 0 24339.82 24891.85 385.48 o 4 7 0 798.71 806.98 113.33 o 5 7 0 2023.64 1811.97 131.48 o 6 7 0 25161.69 25456.43 846.20 o 7 7 0 34837.68 34998.40 571.37 o 8 7 0 15303.44 15165.06 548.63 o 9 7 0 3735.75 3606.02 239.05 o 10 7 0 2549.36 2299.87 220.56 o 11 7 0 834.56 632.39 173.39 o 12 7 0 2018.06 1820.92 279.14 o 13 7 0 1918.03 2288.97 443.97 o 14 7 0 3950.06 3903.45 379.10 o 15 7 0 136.78 -228.07 240.04 o 0 8 0 67160.41 69602.96 1131.36 o 1 8 0 32498.16 33291.50 466.44 o 2 8 0 118.98 68.93 79.89 o 3 8 0 25876.39 25320.93 408.61 o 4 8 0 459.80 356.71 98.81 o 5 8 0 7386.70 7105.30 221.43 o 6 8 0 26010.89 26279.01 522.06 o 7 8 0 38960.89 40683.44 783.69 o 8 8 0 3144.15 3073.11 272.07 o 9 8 0 5172.93 5382.91 282.66 o 10 8 0 3022.59 3085.74 244.42 o 11 8 0 430.68 182.50 182.63 o 12 8 0 3974.53 3806.74 297.47 o 13 8 0 7146.52 8646.85 505.95 o 14 8 0 444.21 213.63 244.44 o 1 9 0 7952.62 7458.84 215.57 o 2 9 0 18057.28 18955.84 350.56 o 3 9 0 274.56 246.92 98.63 o 4 9 0 27657.51 27774.04 585.83 o 5 9 0 4518.85 4955.16 424.45 o 6 9 0 21133.50 20188.85 486.56 o 7 9 0 4197.68 4333.62 300.04 o 8 9 0 4260.88 4673.25 325.80 o 9 9 0 39.07 2.34 172.37 o 10 9 0 3289.25 3292.59 311.41 o 11 9 0 7934.42 8281.03 444.07 o 12 9 0 7987.39 8740.31 510.41 o 13 9 0 1608.56 1661.69 374.02 o 14 9 0 1505.16 1161.97 367.08 o 0 10 0 40948.77 41654.80 924.37 o 1 10 0 9.58 -47.27 96.39 o 2 10 0 24975.05 25332.50 435.96 o 3 10 0 6750.01 6654.16 232.46 o 4 10 0 316.31 107.07 130.08 o 5 10 0 18534.19 18392.95 447.28 o 6 10 0 293.33 15.90 135.80 o 7 10 0 2518.31 2290.40 247.54 o 8 10 0 5043.91 6187.47 386.48 o 9 10 0 3014.88 2809.06 293.54 o 10 10 0 1693.42 1674.93 278.05 o 11 10 0 6771.76 7994.19 479.33 o 12 10 0 80.18 -174.99 220.32 o 13 10 0 678.95 706.32 336.12 o 14 10 0 2434.36 1963.21 418.00 o 1 11 0 15217.15 15313.20 381.70 o 2 11 0 4147.95 4709.46 242.42 o 3 11 0 75574.91 79021.34 1090.66 o 4 11 0 3497.82 3600.70 332.55 o 5 11 0 1214.16 780.22 176.09 o 6 11 0 2088.83 1751.36 236.86 o 7 11 0 1872.50 1633.91 363.50 o 8 11 0 16.83 -16.49 180.45 o 9 11 0 2744.19 2603.20 327.12 o 10 11 0 2073.88 2721.95 330.04 o 11 11 0 100.00 -212.15 212.15 o 12 11 0 543.91 295.76 301.47 o 13 11 0 34.26 -274.56 274.56 o 0 12 0 1208.80 1258.99 296.85 o 1 12 0 1110.52 1142.11 155.09 o 2 12 0 39910.47 41258.10 704.60 o 3 12 0 1599.76 1680.54 214.26 o 4 12 0 27110.36 28100.55 588.52 o 5 12 0 1851.66 1243.71 209.32 o 6 12 0 3570.78 3361.12 342.42 o 7 12 0 1281.51 1074.18 250.50 o 8 12 0 445.47 -109.80 211.12 o 9 12 0 219.59 48.38 248.28 o 10 12 0 2377.31 2410.09 372.49 o 11 12 0 174.69 -1.82 281.74 o 12 12 0 848.09 976.98 347.43 o 1 13 0 7057.40 7773.76 475.54 o 2 13 0 3948.98 4235.97 315.39 o 3 13 0 13196.05 13332.34 464.20 o 4 13 0 4623.29 5219.31 598.79 o 5 13 0 606.96 555.53 213.44 o 6 13 0 5311.85 5878.08 437.35 o 7 13 0 2148.17 2263.40 336.17 o 8 13 0 477.30 7.17 252.22 o 9 13 0 2332.53 2519.51 367.58 o 10 13 0 212.03 -38.05 255.23 o 11 13 0 691.52 694.89 322.88 o 0 14 0 3176.56 2588.11 699.74 o 1 14 0 11709.02 11623.86 541.38 o 2 14 0 24.12 -24.16 223.11 o 3 14 0 6656.09 7115.97 595.10 o 4 14 0 788.80 511.56 280.13 o 5 14 0 534.05 400.74 311.66 o 6 14 0 3307.77 4733.29 1028.96 o 7 14 0 14222.54 15933.98 834.23 o 8 14 0 1519.48 1703.84 455.66 o 9 14 0 3513.94 5073.82 657.01 o 10 14 0 1811.70 1755.36 482.20 o 1 15 0 1323.99 814.46 452.75 o 2 15 0 12287.62 12286.74 774.48 o 3 15 0 3422.41 3361.11 646.32 o 4 15 0 143.89 -217.88 250.80 o 5 15 0 25.26 69.94 329.24 o 6 15 0 3053.60 3649.82 538.92 o 7 15 0 1781.29 1639.10 447.84 o 8 15 0 9490.12 12250.59 907.11 o 9 15 0 206.35 589.49 423.13 o 0 16 0 17646.91 20388.19 1473.68 o 1 16 0 2057.87 1527.18 482.35 o 2 16 0 5324.83 2863.59 570.01 o 3 16 0 171.21 329.37 388.43 o 4 16 0 86.67 320.54 348.54 o 5 16 0 35.41 -15.29 321.61 o 6 16 0 357.13 232.98 369.26 o 7 16 0 4999.43 5408.89 664.26 o 8 16 0 1079.92 266.63 412.31 o 1 17 0 9591.54 9290.20 890.38 o 2 17 0 434.68 317.41 426.01 o 3 17 0 4195.61 2990.46 605.67 o 4 17 0 9.67 -240.97 535.41 o 5 17 0 910.76 851.03 421.95 o 6 17 0 1222.39 776.98 547.90 o 0 18 0 208.54 609.74 639.35 o 1 18 0 75.94 -409.62 409.62 o 2 18 0 5452.41 4966.41 757.28 o 3 18 0 740.78 919.85 504.73 o -15 0 1 927.37 704.96 547.03 o -13 0 1 18936.21 19131.10 1233.87 o -11 0 1 3174.10 3044.55 551.67 o -9 0 1 24896.49 24900.79 540.04 o -7 0 1 169554.22 164012.81 2252.50 o -5 0 1 12469.83 11587.34 267.75 o -3 0 1 137.66 98.09 93.29 o 1 0 1 58224.98 58360.64 1397.61 o 3 0 1 5551.60 5841.29 310.06 o 5 0 1 22210.05 24632.13 883.74 o 7 0 1 49876.03 47252.90 1553.23 o 9 0 1 20211.07 19215.29 976.06 o 11 0 1 3102.66 3707.71 591.15 o 13 0 1 20321.58 20669.23 1288.45 o 15 0 1 6840.97 7110.00 963.87 o -16 1 1 324.88 -202.44 362.47 o -15 1 1 203.89 -8.11 327.40 o -14 1 1 5821.69 5282.52 579.36 o -13 1 1 4505.52 4943.37 540.78 o -12 1 1 7266.95 7487.52 603.79 o -11 1 1 16278.17 14072.39 768.63 o -10 1 1 614.21 481.66 198.26 o -9 1 1 14236.72 14708.70 374.98 o -8 1 1 115625.63 117608.51 1206.55 o -7 1 1 64035.91 63828.46 707.48 o -6 1 1 107790.80 106981.92 1456.82 o -5 1 1 57439.24 61409.86 730.19 o -4 1 1 40436.32 44291.82 539.89 o -3 1 1 420.24 418.16 52.09 o -2 1 1 131.23 222.72 49.24 o -1 1 1 52388.02 53368.13 854.72 o 0 1 1 2472.35 2874.22 131.55 o 1 1 1 93444.87 98298.27 1582.42 o 2 1 1 66987.18 70545.59 801.97 o 3 1 1 7749.17 7616.64 205.69 o 4 1 1 25270.02 26129.12 609.92 o 5 1 1 3434.36 3480.97 180.33 o 6 1 1 39104.21 41060.54 972.16 o 7 1 1 25752.56 24972.33 591.49 o 8 1 1 6177.42 6421.58 377.21 o 9 1 1 81.86 -26.76 113.67 o 10 1 1 1572.50 1294.13 269.57 o 11 1 1 2045.23 1704.86 331.12 o 12 1 1 29088.46 28853.15 1025.00 o 13 1 1 2886.69 3076.47 453.79 o 14 1 1 7144.60 7577.06 937.16 o 15 1 1 93.65 -310.35 310.35 o 16 1 1 163.59 101.55 393.22 o -16 2 1 1567.87 712.59 435.57 o -15 2 1 403.53 2.72 344.62 o -14 2 1 909.72 364.38 341.80 o -13 2 1 1296.92 1084.09 347.70 o -12 2 1 932.30 474.57 238.14 o -11 2 1 6718.60 6987.39 429.60 o -10 2 1 12205.09 11909.60 497.49 o -9 2 1 14326.94 14079.19 402.79 o -8 2 1 3638.07 3520.78 204.31 o -7 2 1 10243.21 10114.32 299.52 o -6 2 1 59581.57 61259.19 877.52 o -5 2 1 3447.94 3792.57 162.33 o -4 2 1 121780.11 123439.01 1755.04 o -3 2 1 4829.75 4595.92 150.70 o -2 2 1 147108.61 150855.00 1746.32 o -1 2 1 9102.92 9070.16 259.78 o 0 2 1 129662.32 135133.13 2389.48 o 1 2 1 25232.70 27349.43 331.36 o 2 2 1 38650.38 38946.79 488.44 o 3 2 1 56.98 56.71 48.20 o 4 2 1 2597.79 2884.43 155.79 o 5 2 1 1827.48 1984.19 155.88 o 6 2 1 6309.68 6230.60 258.24 o 7 2 1 22207.62 22942.69 552.49 o 8 2 1 27617.45 27992.88 542.49 o 9 2 1 136.24 61.32 117.07 o 10 2 1 188.74 241.23 158.92 o 11 2 1 960.51 580.44 266.86 o 12 2 1 56.59 -123.20 230.77 o 13 2 1 9946.85 9510.73 880.55 o 14 2 1 1049.71 703.90 571.12 o 15 2 1 89.39 -80.66 306.62 o 16 2 1 3401.97 3552.68 598.09 o -16 3 1 395.66 374.73 430.14 o -15 3 1 148.02 -285.95 285.95 o -14 3 1 10.38 201.24 329.13 o -13 3 1 6820.86 7132.26 522.39 o -12 3 1 911.52 678.88 247.92 o -11 3 1 2114.94 1620.28 273.36 o -10 3 1 187.50 84.86 142.95 o -9 3 1 13394.94 13000.97 384.36 o -8 3 1 582.98 539.13 131.40 o -7 3 1 6763.00 6504.42 244.80 o -6 3 1 7827.86 7478.48 247.37 o -5 3 1 36826.82 37083.74 596.20 o -4 3 1 12978.71 12851.09 288.74 o -3 3 1 583791.69 546853.31 6422.12 o -2 3 1 79233.96 84536.46 799.90 o -1 3 1 26994.88 26900.66 468.99 o 0 3 1 674.49 887.22 73.14 o 1 3 1 1554.32 1853.98 78.67 o 2 3 1 10171.34 10558.57 192.00 o 3 3 1 146905.56 146041.20 1629.62 o 4 3 1 19620.37 19802.70 348.23 o 5 3 1 480.69 368.15 84.00 o 6 3 1 1510.74 1443.15 161.91 o 7 3 1 8775.97 8164.99 373.87 o 8 3 1 2250.48 2335.48 190.10 o 9 3 1 35663.57 35859.10 676.96 o 10 3 1 2834.83 2943.92 237.43 o 11 3 1 3544.71 2948.11 398.95 o 12 3 1 337.68 5.56 254.90 o 13 3 1 2729.23 2291.14 557.16 o 14 3 1 8.26 -181.07 295.58 o 15 3 1 950.18 403.81 278.46 o 16 3 1 554.04 234.26 302.97 o -16 4 1 75.33 -373.78 373.78 o -15 4 1 390.58 -173.11 318.14 o -14 4 1 215.07 -233.28 270.81 o -13 4 1 70.52 -203.30 203.30 o -12 4 1 15157.40 14392.63 595.78 o -11 4 1 9756.53 9237.38 472.19 o -10 4 1 5871.34 6126.35 320.75 o -9 4 1 17526.59 17399.98 459.93 o -8 4 1 11719.82 12395.61 362.83 o -7 4 1 6209.15 6426.94 257.88 o -6 4 1 11532.58 11329.64 315.02 o -5 4 1 32094.29 33939.33 1040.69 o -4 4 1 243576.53 246595.92 3324.37 o -3 4 1 31150.09 32066.32 461.91 o -2 4 1 411319.06 407098.41 4037.16 o -1 4 1 2148.40 2322.63 94.55 o 0 4 1 16135.69 17188.02 238.48 o 1 4 1 12418.93 11853.09 192.98 o 2 4 1 47709.11 47913.82 535.59 o 3 4 1 10059.14 9815.66 189.64 o 4 4 1 81563.57 84013.17 933.06 o 5 4 1 10029.20 10568.05 236.72 o 6 4 1 30784.80 30799.26 473.46 o 7 4 1 202.45 260.63 92.40 o 8 4 1 4717.77 4568.26 214.83 o 9 4 1 1601.64 1483.62 167.07 o 10 4 1 19318.48 19471.95 440.66 o 11 4 1 6412.60 7275.05 377.89 o 12 4 1 1874.68 1713.17 281.90 o 13 4 1 3057.55 3181.96 367.70 o 14 4 1 481.28 -54.21 239.20 o 15 4 1 2813.42 3037.63 497.81 o 16 4 1 318.77 73.58 295.74 o -16 5 1 1555.39 991.00 340.55 o -15 5 1 647.12 67.31 243.62 o -14 5 1 585.65 46.05 296.44 o -13 5 1 11.93 -236.94 236.94 o -12 5 1 3770.64 3199.00 366.04 o -11 5 1 7632.15 8037.23 367.92 o -10 5 1 24244.11 23432.58 578.82 o -9 5 1 5122.07 5361.56 298.45 o -8 5 1 23602.88 24580.94 550.18 o -7 5 1 4336.26 4549.71 248.42 o -6 5 1 27856.49 28221.06 463.01 o -5 5 1 342.49 297.50 61.33 o -4 5 1 40075.90 38766.04 425.10 o -3 5 1 20918.74 21437.60 361.39 o -2 5 1 2991.12 3056.56 179.45 o -1 5 1 326.16 524.76 142.07 o 0 5 1 46320.48 47462.15 548.53 o 1 5 1 16092.58 16440.40 315.16 o 2 5 1 31103.80 31120.98 400.68 o 3 5 1 23702.61 24279.05 348.28 o 4 5 1 13722.61 13855.25 254.27 o 5 5 1 12955.51 13442.53 244.27 o 6 5 1 8788.06 8954.26 239.13 o 7 5 1 5243.14 4976.47 200.47 o 8 5 1 6385.13 6127.88 231.63 o 9 5 1 11736.54 11907.29 332.60 o 10 5 1 7862.19 7738.05 294.83 o 11 5 1 6759.72 6271.82 324.12 o 12 5 1 11792.67 12524.86 462.15 o 13 5 1 66.94 -209.15 209.15 o 14 5 1 6296.52 7051.26 531.04 o 15 5 1 526.86 581.40 289.71 o -15 6 1 3052.15 3304.51 380.36 o -14 6 1 7064.78 6956.77 733.78 o -13 6 1 6077.19 6964.72 436.84 o -12 6 1 277.05 -86.67 169.25 o -11 6 1 1924.96 1991.46 225.05 o -10 6 1 11949.88 12497.70 369.45 o -9 6 1 32328.62 32980.73 595.87 o -8 6 1 13089.58 13411.79 345.76 o -7 6 1 90874.55 93912.63 1141.18 o -6 6 1 6442.50 6318.62 163.11 o -5 6 1 7585.46 6743.15 159.14 o -4 6 1 18818.60 17632.10 294.67 o -3 6 1 5756.73 5541.93 157.52 o -2 6 1 8950.22 8665.53 187.99 o -1 6 1 3287.45 3535.37 124.35 o 0 6 1 2681.63 2567.68 136.29 o 1 6 1 62277.76 62501.68 1070.46 o 2 6 1 2820.86 2880.62 229.66 o 3 6 1 23482.54 23252.99 354.59 o 4 6 1 13087.12 12911.35 256.67 o 5 6 1 1742.99 1971.64 136.62 o 6 6 1 637.23 699.93 105.11 o 7 6 1 18161.67 17743.05 328.26 o 8 6 1 11837.25 11095.08 312.85 o 9 6 1 6660.46 6922.54 268.52 o 10 6 1 13441.11 12194.47 360.90 o 11 6 1 3765.28 3518.57 263.56 o 12 6 1 1440.19 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