# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' wjy6 in P21/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 238.29 _exptl_crystal_F_000 678.00 _reflns_d_resolution_high 0.8407 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 8.4043 _cell_length_b 14.3925 _cell_length_c 11.1674 _cell_angle_alpha 90.000 _cell_angle_beta 97.418 _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 32.34 288.65 21.57 o 4 0 0 39.84 224.61 22.76 o 6 0 0 2266.43 4222.92 257.47 o 8 0 0 430.12 445.21 42.57 o 1 1 0 16188.78 27868.61 1673.09 o 2 1 0 7870.78 19086.83 1146.39 o 3 1 0 26.20 110.31 12.40 o 4 1 0 297.37 1040.75 66.41 o 5 1 0 1081.26 1133.39 73.02 o 6 1 0 16.93 10.31 25.22 o 7 1 0 1454.78 1603.61 103.79 o 8 1 0 36.57 -6.77 30.30 o 9 1 0 15.55 17.96 32.90 o 0 2 0 21308.05 11570.54 695.93 o 1 2 0 1843.83 2724.81 164.60 o 2 2 0 567.61 1820.10 110.86 o 3 2 0 144.14 250.99 22.13 o 4 2 0 292.74 522.81 37.70 o 5 2 0 14.86 36.24 20.68 o 6 2 0 1822.07 1534.56 98.30 o 7 2 0 2.79 31.15 28.71 o 8 2 0 380.98 499.48 46.04 o 9 2 0 114.67 84.28 17.92 o 1 3 0 6017.55 12026.34 723.00 o 2 3 0 129.66 1135.65 70.73 o 3 3 0 58.39 224.78 21.60 o 4 3 0 322.02 1054.76 67.77 o 5 3 0 846.18 1652.77 103.78 o 6 3 0 349.94 172.93 19.03 o 7 3 0 1094.46 1648.67 106.84 o 8 3 0 524.10 280.46 29.10 o 9 3 0 44.01 100.30 18.15 o 0 4 0 56783.71 128274.80 7699.81 o 1 4 0 1963.65 3195.22 194.04 o 2 4 0 45.34 125.39 14.13 o 3 4 0 9.40 18.88 17.96 o 4 4 0 772.55 1110.09 71.36 o 5 4 0 464.21 592.20 44.37 o 6 4 0 1878.47 3180.61 195.96 o 7 4 0 71.37 24.76 30.27 o 8 4 0 233.55 149.76 18.96 o 9 4 0 80.70 71.04 35.96 o 1 5 0 1329.99 1138.00 73.04 o 2 5 0 44.54 29.38 18.46 o 3 5 0 1141.87 898.39 59.30 o 4 5 0 1977.16 3804.38 231.58 o 5 5 0 697.26 463.52 39.52 o 6 5 0 56.00 247.28 26.03 o 7 5 0 1078.75 999.44 70.59 o 8 5 0 3.24 19.45 33.86 o 9 5 0 70.56 67.03 36.84 o 0 6 0 7632.05 8899.90 537.09 o 1 6 0 92.61 85.25 12.56 o 2 6 0 3046.25 5388.07 326.19 o 3 6 0 92.90 86.76 12.30 o 4 6 0 73.86 28.18 23.97 o 5 6 0 578.27 718.51 53.07 o 6 6 0 676.82 629.71 50.96 o 7 6 0 4.31 -11.60 31.64 o 8 6 0 220.05 382.23 43.32 o 9 6 0 181.40 172.59 21.64 o 1 7 0 3920.07 7121.76 430.80 o 2 7 0 72.78 69.13 13.06 o 3 7 0 2502.33 3907.28 238.40 o 4 7 0 329.84 854.29 60.18 o 5 7 0 75.16 323.88 36.36 o 6 7 0 863.43 547.17 48.31 o 7 7 0 180.06 473.68 45.76 o 8 7 0 635.70 324.30 33.50 o 9 7 0 86.13 98.88 20.32 o 0 8 0 6331.78 8834.84 534.14 o 1 8 0 143.27 245.18 25.60 o 2 8 0 470.57 249.79 24.95 o 3 8 0 87.38 102.37 15.49 o 4 8 0 981.61 772.90 57.82 o 5 8 0 414.29 441.59 43.97 o 6 8 0 219.27 417.78 43.03 o 7 8 0 137.73 68.13 17.73 o 8 8 0 29.70 -36.41 36.94 o 1 9 0 290.23 250.23 27.88 o 2 9 0 37.87 121.84 17.17 o 3 9 0 2240.63 2738.25 170.74 o 4 9 0 145.35 352.98 40.52 o 5 9 0 152.60 90.89 17.75 o 6 9 0 61.24 281.53 30.69 o 7 9 0 188.01 115.01 19.76 o 8 9 0 3.43 78.11 39.46 o 0 10 0 113.18 373.32 33.98 o 1 10 0 1.19 17.25 34.19 o 2 10 0 2600.68 4138.37 254.83 o 3 10 0 337.48 503.68 48.63 o 4 10 0 554.82 1173.15 82.95 o 5 10 0 43.02 37.26 17.69 o 6 10 0 247.52 252.05 26.28 o 7 10 0 8.35 48.23 36.23 o 8 10 0 25.56 108.51 21.62 o 1 11 0 107.26 15.40 38.46 o 2 11 0 744.40 624.50 57.03 o 3 11 0 2547.53 3097.51 194.23 o 4 11 0 704.33 822.87 65.73 o 5 11 0 432.22 544.16 52.46 o 6 11 0 84.08 -37.83 37.83 o 7 11 0 22.71 -13.86 40.45 o 0 12 0 544.37 304.83 29.96 o 1 12 0 344.55 483.57 51.94 o 2 12 0 2.90 -40.18 40.18 o 3 12 0 242.18 235.07 27.25 o 4 12 0 705.34 470.04 49.60 o 5 12 0 0.93 -39.22 39.22 o 6 12 0 69.07 46.94 40.70 o 7 12 0 43.45 75.56 42.39 o 1 13 0 146.28 335.56 36.35 o 2 13 0 574.17 708.56 63.04 o 3 13 0 430.40 668.47 59.91 o 4 13 0 116.55 51.07 40.82 o 5 13 0 11.16 24.34 29.11 o 6 13 0 0.50 -0.15 43.02 o 0 14 0 114.97 350.40 38.08 o 1 14 0 73.09 122.53 22.07 o 2 14 0 1208.73 1221.34 89.73 o 3 14 0 0.57 67.16 41.17 o 4 14 0 175.01 536.76 57.33 o 5 14 0 5.39 8.50 43.33 o 1 15 0 373.38 394.08 40.30 o 2 15 0 668.75 503.78 57.81 o 3 15 0 658.86 660.84 63.95 o 4 15 0 250.30 90.44 23.64 o 0 16 0 797.37 527.49 47.86 o 1 16 0 8.09 -14.46 44.56 o 2 16 0 3.82 125.57 24.39 o 3 16 0 98.94 66.38 46.06 o 1 17 0 61.53 86.79 24.07 o -9 0 1 416.97 766.94 61.16 o -7 0 1 1070.45 953.39 67.03 o -5 0 1 224.43 336.31 29.97 o -3 0 1 1790.75 1344.69 83.24 o -1 0 1 20200.55 7922.10 476.38 o 1 0 1 7907.67 8292.21 498.36 o 3 0 1 3430.31 2502.00 152.33 o 5 0 1 1991.94 1535.37 96.64 o 7 0 1 507.94 816.57 59.98 o 9 0 1 83.15 54.11 33.08 o -9 1 1 371.68 170.78 20.44 o -8 1 1 261.13 356.12 31.25 o -7 1 1 72.70 39.13 14.20 o -6 1 1 923.30 1436.41 92.35 o -5 1 1 974.78 1542.52 96.97 o -4 1 1 143.33 184.61 21.24 o -3 1 1 8868.57 8306.22 500.16 o -2 1 1 16351.38 27439.15 1647.79 o -1 1 1 375.58 837.85 51.30 o 0 1 1 7330.66 13716.28 837.08 o 1 1 1 3612.34 1551.40 94.39 o 2 1 1 27.95 101.72 11.12 o 3 1 1 1071.33 2871.45 174.19 o 4 1 1 6174.36 9689.79 583.66 o 5 1 1 5.84 15.48 20.81 o 6 1 1 848.04 964.74 65.87 o 7 1 1 1014.43 1049.94 72.90 o 8 1 1 152.44 216.32 22.63 o 9 1 1 38.92 -2.27 33.84 o -9 2 1 614.31 402.43 36.12 o -8 2 1 6.74 14.67 29.90 o -7 2 1 364.28 729.02 55.11 o -6 2 1 55.44 26.79 25.96 o -5 2 1 3114.38 3957.84 240.80 o -4 2 1 955.68 1395.31 87.19 o -3 2 1 136.24 69.32 8.77 o -2 2 1 101.52 228.86 19.85 o -1 2 1 345.62 10449.72 627.77 o 0 2 1 2228.94 2904.46 177.51 o 1 2 1 1770.99 4047.61 244.09 o 2 2 1 103.79 310.53 23.88 o 3 2 1 7888.39 15337.47 922.06 o 4 2 1 1.02 4.87 18.39 o 5 2 1 827.09 1432.78 90.90 o 6 2 1 4.53 -6.96 25.75 o 7 2 1 429.03 420.98 40.92 o 8 2 1 92.56 128.61 17.56 o 9 2 1 34.18 8.02 33.74 o -9 3 1 162.85 33.19 34.55 o -8 3 1 263.55 264.08 28.16 o -7 3 1 72.86 201.28 21.50 o -6 3 1 827.63 783.51 56.47 o -5 3 1 218.10 600.44 43.97 o -4 3 1 125.69 464.63 34.69 o -3 3 1 581.24 1936.58 118.63 o -2 3 1 2330.18 2026.70 123.77 o -1 3 1 2256.96 3313.24 200.46 o 0 3 1 2383.86 2437.24 147.60 o 1 3 1 954.64 3359.70 203.35 o 2 3 1 4.55 178.92 19.42 o 3 3 1 902.32 2857.32 173.78 o 4 3 1 3311.34 3219.37 196.28 o 5 3 1 114.75 208.28 21.01 o 6 3 1 589.17 453.65 40.00 o 7 3 1 37.02 37.79 20.75 o 8 3 1 279.17 300.26 30.37 o 9 3 1 18.42 67.78 34.68 o -9 4 1 197.69 434.02 47.00 o -8 4 1 7.24 11.07 31.61 o -7 4 1 1243.17 1128.25 77.64 o -6 4 1 360.41 594.15 47.04 o -5 4 1 341.40 579.48 43.48 o -4 4 1 1224.70 1592.63 99.53 o -3 4 1 163.65 128.99 13.01 o -2 4 1 26.28 -12.23 16.42 o -1 4 1 888.94 7072.13 426.02 o 0 4 1 2037.47 3678.83 224.16 o 1 4 1 4376.62 7392.47 445.65 o 2 4 1 0.20 64.68 9.45 o 3 4 1 2419.34 2454.42 150.28 o 4 4 1 10.12 14.39 14.80 o 5 4 1 1494.78 1253.58 81.57 o 6 4 1 15.30 7.10 27.60 o 7 4 1 368.93 558.91 48.42 o 8 4 1 160.83 180.25 20.21 o 9 4 1 49.27 145.49 20.42 o -9 5 1 409.83 125.38 20.32 o -8 5 1 155.92 274.98 29.80 o -7 5 1 431.44 262.30 27.97 o -6 5 1 1451.50 2498.80 156.00 o -5 5 1 23.87 106.95 14.31 o -4 5 1 858.70 1633.93 102.42 o -3 5 1 1151.06 1123.07 71.95 o -2 5 1 1295.40 2291.35 140.41 o -1 5 1 3394.83 4973.32 300.96 o 0 5 1 4033.66 8363.84 509.89 o 1 5 1 26.03 20.90 20.97 o 2 5 1 1090.46 2610.93 159.65 o 3 5 1 228.57 -20.67 20.67 o 4 5 1 4233.78 8160.22 492.69 o 5 5 1 274.02 135.85 15.56 o 6 5 1 488.49 800.96 58.98 o 7 5 1 1178.94 1067.08 74.63 o 8 5 1 652.43 769.72 61.99 o 9 5 1 290.43 72.37 37.80 o -9 6 1 273.31 154.73 21.25 o -8 6 1 16.89 1.74 33.18 o -7 6 1 45.43 161.19 19.01 o -6 6 1 552.01 643.96 51.29 o -5 6 1 2709.86 2896.11 179.00 o -4 6 1 91.22 108.62 13.65 o -3 6 1 231.00 164.91 18.62 o -2 6 1 339.27 287.33 28.84 o -1 6 1 2343.90 5957.76 360.35 o 0 6 1 352.82 328.88 31.76 o 1 6 1 10846.24 14593.83 878.75 o 2 6 1 1464.75 2777.28 170.35 o 3 6 1 2191.47 2870.52 176.09 o 4 6 1 771.61 919.23 62.99 o 5 6 1 176.89 389.48 37.64 o 6 6 1 1.11 22.26 29.94 o 7 6 1 599.13 536.39 49.28 o 8 6 1 45.45 105.13 18.87 o 9 6 1 253.98 149.66 21.54 o -9 7 1 76.56 -7.93 37.83 o -8 7 1 33.43 41.23 35.28 o -7 7 1 143.16 402.13 42.97 o -6 7 1 206.39 118.60 17.63 o -5 7 1 0.37 17.97 30.15 o -4 7 1 554.61 416.63 38.29 o -3 7 1 1085.41 1380.98 88.84 o -2 7 1 323.60 203.16 21.35 o -1 7 1 501.61 1031.96 69.14 o 0 7 1 4165.41 5197.23 312.81 o 1 7 1 1916.26 2863.46 176.52 o 2 7 1 1115.92 975.91 65.86 o 3 7 1 873.31 2387.85 148.07 o 4 7 1 179.47 46.05 13.83 o 5 7 1 257.59 508.64 44.69 o 6 7 1 75.35 40.01 31.18 o 7 7 1 0.25 16.01 33.20 o 8 7 1 411.26 423.38 46.93 o -8 8 1 6.00 -29.93 36.38 o -7 8 1 429.20 338.80 32.91 o -6 8 1 126.25 149.38 19.31 o -5 8 1 763.74 1546.87 101.64 o -4 8 1 1466.59 1864.29 119.23 o -3 8 1 630.03 1000.82 68.74 o -2 8 1 78.67 197.82 23.00 o -1 8 1 741.32 913.66 64.23 o 0 8 1 220.57 361.68 36.87 o 1 8 1 6664.25 12917.88 779.07 o 2 8 1 509.54 1074.56 72.73 o 3 8 1 407.08 804.67 58.84 o 4 8 1 87.15 80.64 15.99 o 5 8 1 56.75 43.04 22.97 o 6 8 1 18.95 -4.55 32.50 o 7 8 1 206.30 310.82 32.48 o 8 8 1 155.49 139.85 21.29 o -8 9 1 3.73 19.66 38.33 o -7 9 1 378.53 203.21 22.31 o -6 9 1 1221.52 1769.37 116.22 o -5 9 1 271.37 510.18 48.39 o -4 9 1 1293.65 1861.36 119.80 o -3 9 1 213.48 364.78 40.09 o -2 9 1 250.91 368.58 39.06 o -1 9 1 664.40 589.30 50.25 o 0 9 1 3301.69 4818.30 291.58 o 1 9 1 856.88 1223.25 83.08 o 2 9 1 2813.67 4018.43 246.89 o 3 9 1 2.00 38.82 31.57 o 4 9 1 805.53 1313.69 89.15 o 5 9 1 489.46 229.49 24.42 o 6 9 1 9.48 49.97 34.09 o 7 9 1 474.20 223.66 23.31 o 8 9 1 696.87 742.41 64.39 o -8 10 1 0.72 -0.05 39.44 o -7 10 1 32.36 137.52 20.99 o -6 10 1 49.32 64.96 37.36 o -5 10 1 3230.11 2962.71 186.03 o -4 10 1 146.19 187.55 21.23 o -3 10 1 40.50 28.86 33.48 o -2 10 1 26.00 -5.45 34.09 o -1 10 1 213.99 136.87 19.13 o 0 10 1 61.80 64.10 22.64 o 1 10 1 5556.40 6140.86 374.58 o 2 10 1 116.09 66.40 36.11 o 3 10 1 2257.66 2106.58 135.14 o 4 10 1 106.43 134.73 19.99 o 5 10 1 12.75 39.95 34.70 o 6 10 1 11.14 51.74 35.92 o 7 10 1 381.72 322.63 34.97 o -7 11 1 144.12 30.22 40.75 o -6 11 1 643.65 800.72 65.71 o -5 11 1 42.33 44.80 37.44 o -4 11 1 729.40 995.13 74.12 o -3 11 1 27.17 -15.63 37.38 o -2 11 1 188.39 165.29 21.55 o -1 11 1 24.49 40.66 26.07 o 0 11 1 74.31 153.20 21.16 o 1 11 1 579.83 436.39 49.87 o 2 11 1 2166.87 3241.27 202.90 o 3 11 1 33.88 65.32 19.33 o 4 11 1 56.07 88.09 19.13 o 5 11 1 44.70 12.92 35.87 o 6 11 1 34.74 -38.86 38.86 o 7 11 1 62.58 38.32 40.65 o -7 12 1 426.66 312.70 32.08 o -6 12 1 6.12 -40.81 40.81 o -5 12 1 330.21 860.65 68.74 o -4 12 1 4.29 -37.70 37.70 o -3 12 1 256.19 287.32 29.04 o -2 12 1 594.74 736.47 62.64 o -1 12 1 474.96 242.10 27.41 o 0 12 1 577.38 836.73 130.06 o 1 12 1 1949.83 2932.35 185.55 o 2 12 1 61.22 27.87 39.91 o 3 12 1 57.36 268.56 28.37 o 4 12 1 26.80 58.71 19.17 o 5 12 1 2.35 -35.47 38.55 o 6 12 1 7.11 18.72 40.34 o -6 13 1 482.32 444.47 42.66 o -5 13 1 0.06 52.94 40.81 o -4 13 1 153.85 186.44 23.16 o -3 13 1 161.71 138.64 21.54 o -2 13 1 418.61 327.53 35.71 o -1 13 1 40.59 -40.48 40.48 o 0 13 1 1054.47 1052.22 78.25 o 1 13 1 7.36 -5.96 40.80 o 2 13 1 728.69 753.92 64.21 o 3 13 1 0.66 -39.16 39.16 o 4 13 1 112.01 62.44 40.37 o 5 13 1 548.47 276.90 30.35 o 6 13 1 15.75 48.33 30.62 o -5 14 1 1023.18 721.65 65.98 o -4 14 1 83.79 80.34 22.01 o -3 14 1 27.64 78.96 43.10 o -2 14 1 14.42 42.34 20.62 o -1 14 1 632.70 437.03 50.78 o 0 14 1 2.24 9.61 41.40 o 1 14 1 1083.11 1464.94 102.84 o 2 14 1 5.02 31.79 41.55 o 3 14 1 691.62 512.59 57.44 o 4 14 1 4.70 1.76 41.86 o 5 14 1 10.26 39.90 30.79 o -4 15 1 258.63 440.35 43.57 o -3 15 1 3.29 35.78 31.05 o -2 15 1 148.85 290.42 31.34 o -1 15 1 28.29 -4.09 43.44 o 0 15 1 162.50 351.30 38.38 o 1 15 1 139.16 32.94 44.24 o 2 15 1 828.61 1235.20 92.83 o 3 15 1 8.50 57.67 44.07 o 4 15 1 3.00 30.99 46.05 o -3 16 1 502.90 358.23 35.02 o -2 16 1 117.83 15.32 45.17 o -1 16 1 47.50 185.76 25.73 o 0 16 1 166.17 162.28 24.90 o 1 16 1 998.77 691.94 67.62 o 2 16 1 136.50 -1.40 45.84 o 3 16 1 8.58 68.29 47.65 o 0 17 1 249.67 150.63 25.64 o -8 0 2 26.51 35.64 20.97 o -6 0 2 472.24 392.61 35.27 o -4 0 2 5585.05 9119.92 549.40 o -2 0 2 43080.59 94646.89 5681.09 o 0 0 2 196.61 10.49 10.97 o 2 0 2 6290.88 14131.12 849.25 o 4 0 2 8937.43 16570.53 996.63 o 6 0 2 20.12 -9.76 26.44 o 8 0 2 181.52 186.49 19.44 o -9 1 2 315.97 385.29 34.81 o -8 1 2 4.85 58.93 15.48 o -7 1 2 233.79 287.76 27.20 o -6 1 2 9.89 -0.02 24.59 o -5 1 2 767.52 867.10 58.15 o -4 1 2 2767.57 5856.28 353.62 o -3 1 2 8895.25 12781.73 768.68 o -2 1 2 118.22 308.00 23.60 o -1 1 2 133.36 93.77 9.97 o 0 1 2 1108.41 4786.46 293.70 o 1 1 2 846.69 899.78 56.34 o 2 1 2 460.24 2633.44 159.64 o 3 1 2 5965.13 7010.90 422.63 o 4 1 2 59.17 15.45 19.17 o 5 1 2 1010.10 1065.51 69.97 o 6 1 2 7.16 -10.96 26.14 o 7 1 2 22.70 -11.63 28.91 o 8 1 2 20.36 54.04 31.14 o 9 1 2 549.20 711.71 58.65 o -9 2 2 27.33 9.91 34.01 o -8 2 2 268.00 145.65 17.92 o -7 2 2 9.76 8.35 28.60 o -6 2 2 227.76 393.63 37.17 o -5 2 2 1571.65 1947.73 121.19 o -4 2 2 4773.00 5342.08 323.04 o -3 2 2 190.55 455.96 32.49 o -2 2 2 549.29 7140.10 429.65 o -1 2 2 363.72 918.70 57.41 o 0 2 2 6446.07 13001.72 844.63 o 1 2 2 133.87 11.51 10.87 o 2 2 2 644.71 154.97 14.59 o 3 2 2 67.46 166.88 15.89 o 4 2 2 2847.57 2174.70 133.88 o 5 2 2 241.30 205.54 21.04 o 6 2 2 39.09 70.88 13.95 o 7 2 2 70.40 69.54 15.31 o 8 2 2 168.71 435.56 43.42 o 9 2 2 96.66 100.82 19.27 o -9 3 2 295.17 408.80 46.24 o -8 3 2 323.28 175.29 19.20 o -7 3 2 639.21 972.30 68.47 o -6 3 2 699.27 1016.02 68.98 o -5 3 2 629.45 1072.49 70.08 o -4 3 2 289.37 60.95 10.45 o -3 3 2 1860.87 2695.16 164.04 o -2 3 2 4369.76 6717.82 404.74 o -1 3 2 647.19 1387.61 85.77 o 0 3 2 3412.09 9169.17 552.36 o 1 3 2 780.45 1836.37 113.07 o 2 3 2 2700.60 8143.53 490.41 o 3 3 2 4546.47 9059.18 545.71 o 4 3 2 14.94 -1.10 20.39 o 5 3 2 583.67 1081.10 71.66 o 6 3 2 967.42 1076.48 72.96 o 7 3 2 57.77 145.43 17.65 o 8 3 2 321.27 101.97 17.84 o 9 3 2 565.03 647.54 57.97 o -9 4 2 208.63 198.29 21.85 o -8 4 2 31.86 174.25 19.71 o -7 4 2 63.83 106.92 16.47 o -6 4 2 2509.54 2361.63 147.60 o -5 4 2 691.39 1004.08 66.99 o 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