# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Uppu3 in P2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 90.37 _exptl_crystal_F_000 344.00 _reflns_d_resolution_high 0.8301 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 5.1513 _cell_length_b 10.6761 _cell_length_c 13.2849 _cell_angle_alpha 90.000 _cell_angle_beta 93.689 _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 0 355.33 316.45 12.82 o 3 0 0 46.62 49.00 3.58 o 4 0 0 57.47 51.37 3.47 o 5 0 0 802.08 771.29 33.69 o 6 0 0 2.88 4.85 0.46 o -2 -1 0 135.22 119.18 8.67 o 2 1 0 141.25 124.30 5.99 o -3 -1 0 245.48 252.11 16.30 o 3 1 0 193.78 209.19 15.60 o -4 -1 0 155.98 171.42 10.37 o 4 1 0 150.29 166.75 7.52 o -5 -1 0 423.25 425.51 19.35 o 5 1 0 463.81 457.02 19.37 o -6 -1 0 16.30 18.49 1.11 o 6 1 0 14.68 16.87 1.17 o 0 -2 0 453.58 533.71 39.33 o -1 -2 0 8166.15 8981.53 598.38 o 1 2 0 8143.63 8134.49 552.96 o -2 -2 0 745.49 674.50 47.29 o 2 2 0 679.26 675.72 45.17 o -3 -2 0 67.07 70.27 4.85 o 3 2 0 60.04 62.69 4.68 o -4 -2 0 215.75 211.87 12.22 o 4 2 0 169.34 192.97 8.68 o -5 -2 0 52.28 52.86 2.51 o 5 2 0 57.73 58.91 2.67 o 6 2 0 150.13 154.94 9.08 o -1 -3 0 3670.81 3884.18 249.95 o 1 3 0 3630.11 3416.61 163.29 o -2 -3 0 305.97 356.71 24.83 o 2 3 0 296.75 352.08 16.50 o -3 -3 0 88.92 88.15 3.96 o 3 3 0 82.73 78.86 3.99 o 4 3 0 114.19 96.68 4.27 o 5 3 0 27.14 25.58 1.43 o 0 -4 0 3801.14 4067.01 315.82 o 0 4 0 3855.85 4506.56 277.26 o -1 -4 0 15.44 10.93 0.88 o 1 4 0 16.33 9.17 0.56 o -2 -4 0 253.13 250.07 16.42 o 2 4 0 202.45 215.52 15.14 o -3 -4 0 84.89 69.30 5.58 o 3 4 0 90.27 80.86 3.84 o -4 -4 0 140.13 130.47 9.00 o 4 4 0 142.00 160.77 8.73 o -5 -4 0 87.98 79.11 5.11 o 5 4 0 91.19 81.79 3.56 o -1 -5 0 538.85 593.39 41.26 o 1 5 0 699.90 788.74 51.05 o -2 -5 0 274.10 289.56 13.91 o 2 5 0 272.30 289.98 18.86 o -3 -5 0 25.27 22.13 1.59 o 3 5 0 17.10 16.36 1.09 o -4 -5 0 53.91 48.44 3.54 o 4 5 0 60.62 61.86 3.53 o -5 -5 0 76.64 76.63 3.51 o 5 5 0 86.10 85.76 4.80 o 0 -6 0 1238.99 1193.31 81.98 o 0 6 0 1323.89 1324.14 81.44 o -1 -6 0 666.65 734.16 48.88 o 1 6 0 663.53 764.46 48.55 o -2 -6 0 386.17 363.24 22.05 o 2 6 0 348.88 322.11 15.83 o 3 6 0 32.29 34.00 1.86 o -4 -6 0 25.38 23.46 1.24 o -5 -6 0 55.97 54.71 2.43 o 5 6 0 38.87 47.19 2.89 o -1 -7 0 375.43 365.38 23.47 o 1 7 0 359.82 354.83 16.90 o -2 -7 0 27.54 28.80 2.02 o 2 7 0 27.79 26.53 1.47 o -3 -7 0 282.52 283.57 17.00 o 3 7 0 257.25 243.45 17.21 o -4 -7 0 79.06 80.79 5.18 o 4 7 0 86.18 85.85 5.15 o -5 -7 0 111.67 125.55 7.56 o 5 7 0 125.47 141.17 8.33 o 0 8 0 480.42 505.59 32.89 o -1 -8 0 57.39 66.78 4.42 o 1 8 0 55.94 64.47 3.24 o -2 -8 0 174.44 176.31 12.26 o 2 8 0 198.38 190.29 8.52 o -3 -8 0 38.54 34.14 2.38 o 3 8 0 36.40 29.03 2.16 o -4 -8 0 172.37 195.42 11.57 o 4 8 0 175.70 189.47 11.44 o -1 -9 0 322.14 318.66 13.85 o 1 9 0 332.80 337.39 20.68 o -2 -9 0 5.97 7.73 0.49 o 2 9 0 6.80 8.89 0.62 o -3 -9 0 39.94 42.27 2.81 o 3 9 0 36.89 34.95 2.63 o -4 -9 0 17.53 17.91 1.25 o 4 9 0 18.03 15.76 1.22 o 0 -10 0 356.36 344.76 20.22 o -1 -10 0 9.28 8.65 0.82 o 1 10 0 10.66 8.86 1.05 o -2 -10 0 232.45 210.03 8.55 o 2 10 0 207.88 187.94 13.97 o -3 -10 0 20.05 20.22 1.49 o -1 -11 0 22.27 24.07 1.60 o 1 11 0 27.21 28.62 2.02 o -2 -11 0 8.68 7.45 0.72 o -3 -11 0 61.58 72.75 4.43 o 0 12 0 93.41 106.61 6.62 o -1 -12 0 24.44 23.63 1.49 o 1 12 0 25.73 26.79 1.80 o -2 -12 0 34.81 47.78 2.86 o -6 0 1 0.32 0.37 0.25 o -5 0 1 89.80 93.10 3.35 o -4 0 1 17.02 16.48 0.99 o -3 0 1 1.83 7.48 0.75 o -2 0 1 741.83 697.38 33.71 o 1 0 1 495.68 490.48 34.32 o 2 0 1 487.63 427.82 20.71 o 4 0 1 53.34 45.83 3.12 o 5 0 1 358.87 361.44 12.71 o 6 0 1 5.00 4.24 0.44 o 6 -1 -1 124.57 135.84 7.94 o -6 1 1 122.98 118.92 6.99 o 5 -1 -1 69.38 66.90 2.43 o -5 1 1 67.24 66.57 2.45 o 4 -1 -1 312.83 301.35 17.99 o -4 1 1 300.15 293.52 13.04 o 3 -1 -1 398.87 360.05 24.78 o -3 1 1 391.30 344.12 23.69 o 2 -1 -1 509.13 437.19 21.47 o -2 1 1 465.20 408.02 20.46 o 1 -1 -1 11.39 23.63 1.74 o -2 -1 -1 949.71 938.11 68.52 o 2 1 1 1026.20 1020.52 65.42 o -3 -1 -1 87.95 86.08 6.40 o 3 1 1 91.36 92.74 6.20 o -4 -1 -1 273.52 266.10 15.76 o 4 1 1 259.08 253.90 10.92 o -5 -1 -1 483.87 495.70 17.39 o 5 1 1 490.79 497.26 17.40 o -6 -1 -1 37.67 33.39 1.91 o 6 1 1 31.23 29.97 1.96 o -6 2 1 157.46 139.69 8.19 o 5 -2 -1 71.98 60.82 2.85 o -5 2 1 72.84 66.75 2.39 o 4 -2 -1 415.43 402.36 24.98 o -4 2 1 414.29 418.49 17.82 o 3 -2 -1 104.72 104.33 8.23 o -3 2 1 131.23 126.88 7.95 o 2 -2 -1 1460.79 1517.86 115.72 o -2 2 1 1576.01 1791.65 110.48 o 1 -2 -1 2664.17 2882.00 198.75 o -1 2 1 2785.16 2797.86 183.64 o -1 -2 -1 472.46 488.01 31.41 o 1 2 1 438.57 428.82 20.01 o -2 -2 -1 120.19 117.30 8.74 o 2 2 1 124.64 129.65 8.40 o -3 -2 -1 716.40 703.13 33.18 o 3 2 1 790.01 750.13 32.99 o -4 -2 -1 59.76 56.01 3.66 o 4 2 1 50.97 55.42 2.56 o -5 -2 -1 42.76 48.08 1.98 o 5 2 1 54.42 58.19 2.02 o 6 2 1 29.37 28.17 1.77 o 5 -3 -1 127.55 124.34 8.27 o -5 3 1 144.19 135.70 4.09 o -4 3 1 180.77 162.78 7.13 o 3 -3 -1 417.73 388.70 18.36 o -3 3 1 439.65 412.84 18.52 o 2 -3 -1 395.29 467.79 31.31 o -2 3 1 370.63 435.31 20.79 o 1 -3 -1 5363.74 5858.49 393.92 o -1 3 1 5359.94 5403.07 363.98 o 0 -3 -1 90.97 66.43 4.95 o 0 3 1 75.13 59.99 3.97 o -1 -3 -1 550.28 560.01 36.86 o 1 3 1 517.80 509.48 24.08 o -2 -3 -1 876.31 889.80 62.56 o 2 3 1 877.74 897.08 59.75 o -3 -3 -1 61.43 54.35 2.71 o 3 3 1 54.67 57.98 2.75 o -4 -3 -1 1023.25 968.55 61.46 o 4 3 1 1149.74 1270.91 74.18 o -5 -3 -1 3.58 4.24 0.49 o 5 3 1 3.70 4.50 0.42 o 5 -4 -1 43.89 42.24 2.85 o -5 4 1 46.16 43.84 1.99 o 4 -4 -1 137.39 124.14 8.25 o -4 4 1 141.43 137.50 5.86 o 3 -4 -1 22.85 17.02 1.30 o -3 4 1 15.99 13.61 0.71 o 2 -4 -1 1222.14 1374.56 92.65 o -2 4 1 1123.24 1272.80 85.59 o 1 -4 -1 289.12 282.44 14.63 o -1 4 1 303.87 292.61 13.19 o 0 -4 -1 378.63 426.93 35.20 o 0 4 1 432.50 502.50 21.86 o -1 -4 -1 909.09 888.18 63.02 o 1 4 1 968.82 906.94 41.19 o -2 -4 -1 76.93 71.52 4.87 o 2 4 1 73.48 63.13 4.46 o -3 -4 -1 337.38 296.79 20.39 o 3 4 1 299.52 284.61 13.88 o -4 -4 -1 198.16 181.37 12.61 o 4 4 1 206.29 229.30 12.20 o -5 -4 -1 36.14 39.40 1.89 o 5 4 1 37.29 38.36 1.81 o 5 -5 -1 126.98 129.50 7.76 o -5 5 1 114.27 120.95 7.43 o 4 -5 -1 39.40 36.61 1.77 o -4 5 1 38.43 39.77 2.49 o 3 -5 -1 645.31 563.41 43.12 o -3 5 1 674.74 639.28 29.36 o 2 -5 -1 1154.24 1101.17 52.50 o -2 5 1 1164.81 1097.74 71.19 o 1 -5 -1 75.53 86.56 3.57 o -1 5 1 95.18 101.58 6.69 o 0 -5 -1 922.09 993.62 38.52 o 0 5 1 810.86 974.70 45.12 o -1 -5 -1 278.66 385.01 24.58 o 1 5 1 269.05 366.88 24.41 o -2 -5 -1 511.55 513.65 24.61 o 2 5 1 502.27 515.73 33.36 o -3 -5 -1 151.27 128.07 8.78 o 3 5 1 137.10 119.29 6.00 o -4 -5 -1 104.91 113.40 7.62 o 4 5 1 118.21 131.05 7.40 o -5 -5 -1 78.38 75.37 3.40 o 5 5 1 84.28 80.68 4.64 o 5 -6 -1 24.83 30.62 1.48 o -5 6 1 26.73 34.50 2.05 o 4 -6 -1 125.20 109.34 4.77 o -4 6 1 114.47 110.11 6.64 o -3 6 1 121.23 118.40 5.84 o 2 -6 -1 587.10 583.36 28.24 o -2 6 1 602.46 597.20 27.72 o 1 -6 -1 57.16 62.95 4.97 o -1 6 1 86.91 92.90 6.17 o 0 -6 -1 939.52 906.79 42.33 o 0 6 1 909.10 930.60 42.07 o -1 -6 -1 953.03 1020.48 65.95 o 1 6 1 899.40 1002.45 65.49 o -2 -6 -1 27.21 25.81 1.81 o 2 6 1 26.19 23.65 1.33 o 3 6 1 435.01 382.93 18.42 o -4 -6 -1 13.21 12.13 0.89 o 4 6 1 12.36 13.19 1.29 o -5 -6 -1 183.01 176.72 10.60 o 5 6 1 171.72 176.89 10.42 o 5 -7 -1 87.57 96.88 5.83 o -5 7 1 87.17 96.15 5.74 o 4 -7 -1 38.85 36.37 2.72 o -4 7 1 50.32 49.15 2.77 o 3 -7 -1 172.28 164.80 9.99 o -3 7 1 120.14 113.97 8.74 o 2 -7 -1 181.23 187.08 11.48 o -2 7 1 156.95 166.20 8.25 o 1 -7 -1 75.41 75.73 5.42 o -1 7 1 86.11 84.01 3.95 o 0 -7 -1 111.74 88.75 4.35 o 0 7 1 120.23 98.32 4.43 o -1 -7 -1 93.50 100.41 5.98 o 1 7 1 78.79 83.54 4.32 o -2 -7 -1 97.69 91.99 6.57 o 2 7 1 109.77 101.16 4.76 o -3 -7 -1 86.30 87.48 4.12 o 3 7 1 96.70 95.19 6.38 o -4 -7 -1 21.30 24.72 2.01 o 4 7 1 24.97 29.80 2.03 o -5 -7 -1 21.38 17.56 1.22 o 4 -8 -1 89.34 94.37 5.55 o -4 8 1 92.91 86.85 5.49 o 3 -8 -1 9.26 6.84 0.71 o -3 8 1 5.57 5.22 0.81 o -2 8 1 35.92 40.62 2.01 o 1 -8 -1 259.63 249.78 14.82 o -1 8 1 238.17 212.51 10.68 o 0 8 1 242.59 266.19 12.33 o -1 -8 -1 76.77 68.37 4.60 o 1 8 1 74.30 67.99 3.38 o -2 -8 -1 87.35 94.16 6.36 o 2 8 1 82.21 94.75 4.42 o -3 -8 -1 55.14 52.80 2.50 o -4 -8 -1 10.00 11.88 1.06 o 4 8 1 9.10 7.91 1.02 o 4 -9 -1 14.85 18.21 1.19 o -4 9 1 12.52 14.96 1.16 o 3 -9 -1 84.89 92.49 5.71 o -3 9 1 80.37 85.48 6.03 o 2 -9 -1 197.28 189.43 6.87 o -2 9 1 215.71 198.11 8.87 o 1 -9 -1 170.67 168.93 5.89 o -1 9 1 171.50 168.12 10.41 o 0 -9 -1 18.46 16.31 0.87 o -1 -9 -1 21.52 20.47 1.12 o 1 9 1 24.94 24.54 1.24 o -2 -9 -1 85.36 94.68 3.40 o 2 9 1 80.26 89.68 6.62 o -3 -9 -1 20.27 17.08 1.42 o 3 9 1 14.83 13.01 1.19 o -4 -9 -1 76.54 87.17 5.33 o 3 -10 -1 13.95 24.21 1.71 o 2 -10 -1 20.46 22.95 1.18 o -2 10 1 24.13 25.99 1.94 o 1 -10 -1 108.74 96.91 5.84 o -1 10 1 138.26 135.01 8.42 o 0 -10 -1 21.99 25.12 1.21 o -1 -10 -1 106.38 121.48 7.52 o 1 10 1 121.42 128.00 5.85 o -2 -10 -1 27.66 26.33 1.85 o 2 10 1 33.85 27.89 2.16 o -3 -10 -1 70.92 72.77 4.50 o 3 -11 -1 10.88 12.40 0.95 o 2 -11 -1 60.33 62.62 2.72 o 1 -11 -1 125.52 121.62 7.23 o -1 11 1 154.94 168.49 10.41 o 0 -11 -1 34.85 37.43 1.73 o 0 11 1 40.47 41.52 1.85 o -1 -11 -1 2.79 1.99 0.44 o 1 11 1 5.33 1.22 0.73 o -2 -11 -1 55.57 55.96 2.40 o 2 -12 -1 31.57 36.71 2.20 o 1 -12 -1 55.66 62.35 3.73 o -1 12 1 54.28 42.30 2.68 o 0 12 1 11.98 12.25 0.71 o -1 -12 -1 41.08 43.67 2.65 o 1 12 1 52.50 60.93 3.82 o -6 0 2 0.14 0.36 0.27 o -5 0 2 272.90 299.33 12.92 o -4 0 2 60.79 65.04 4.40 o -3 0 2 60.82 105.94 7.56 o -2 0 2 290.28 342.63 16.60 o -1 0 2 2517.45 2712.82 167.21 o 0 0 2 18.03 15.83 1.07 o 1 0 2 7279.25 7227.90 445.17 o 2 0 2 81.03 51.75 3.59 o 3 0 2 1104.82 1092.42 67.40 o 4 0 2 162.00 151.73 9.41 o 5 0 2 112.53 121.84 4.39 o 6 0 2 198.03 206.37 12.04 o 6 -1 -2 78.68 90.28 5.13 o -6 1 2 77.40 84.03 5.15 o 5 -1 -2 45.83 47.45 2.17 o -5 1 2 44.77 46.53 2.19 o 4 -1 -2 185.54 173.42 13.02 o -4 1 2 226.61 233.41 13.09 o 3 -1 -2 921.23 924.44 64.81 o -3 1 2 941.29 925.76 61.89 o 2 -1 -2 2545.71 2471.47 164.68 o -2 1 2 2433.88 2294.14 113.66 o 1 -1 -2 616.46 727.37 45.59 o -1 1 2 651.79 746.08 33.00 o 0 -1 -2 1882.49 1899.50 117.12 o 0 1 2 1990.76 1902.26 117.13 o -1 -1 -2 34.69 32.77 1.94 o 1 1 2 30.56 27.68 1.94 o -2 -1 -2 327.55 280.72 17.65 o 2 1 2 263.29 235.87 11.42 o -3 -1 -2 796.35 751.42 45.99 o 3 1 2 754.93 770.75 34.70 o -4 -1 -2 90.28 89.34 5.59 o 4 1 2 88.63 86.72 3.82 o -5 -1 -2 0.65 2.27 0.81 o 5 1 2 2.59 4.12 0.43 o 6 1 2 11.06 8.66 0.67 o -6 2 2 27.54 27.68 1.73 o 5 -2 -2 16.15 14.62 0.86 o -5 2 2 20.95 19.89 0.97 o 4 -2 -2 280.43 270.89 17.59 o -4 2 2 274.69 277.30 11.91 o -3 2 2 241.23 229.42 10.66 o 2 -2 -2 1891.59 2056.87 142.84 o -2 2 2 1889.45 2035.07 94.83 o 1 -2 -2 5527.23 5453.48 333.12 o -1 2 2 5461.34 5386.79 241.24 o 0 2 2 231.43 237.90 15.42 o -1 -2 -2 778.93 727.70 32.57 o 1 2 2 677.82 657.22 43.39 o -2 -2 -2 97.93 99.44 6.51 o 2 2 2 81.78 87.05 4.22 o -3 -2 -2 3.69 4.35 0.72 o 3 2 2 6.28 5.53 0.47 o -4 -2 -2 8.91 10.73 1.27 o 4 2 2 16.28 16.38 1.10 o 5 2 2 7.71 8.53 0.54 o 5 -3 -2 43.14 41.60 1.95 o -5 3 2 45.86 47.17 1.95 o -4 3 2 220.74 223.43 9.72 o 3 -3 -2 307.66 316.41 22.23 o -3 3 2 303.41 314.62 14.60 o 2 -3 -2 126.33 131.05 9.34 o -2 3 2 133.29 131.61 6.20 o 1 -3 -2 1156.41 1347.19 93.56 o -1 3 2 1177.21 1328.24 86.47 o 0 3 2 480.22 453.71 20.26 o -1 -3 -2 108.16 96.87 4.37 o 1 3 2 91.56 86.12 6.12 o -2 -3 -2 9.88 9.35 0.88 o -3 -3 -2 215.38 208.89 9.81 o 3 3 2 223.56 219.91 14.43 o -4 -3 -2 804.25 824.59 50.35 o 4 3 2 819.22 841.17 34.47 o -5 -3 -2 197.65 202.88 8.13 o 5 3 2 174.45 180.05 8.15 o 5 -4 -2 44.22 48.05 3.06 o -5 4 2 41.84 45.27 2.88 o 4 -4 -2 37.38 37.53 2.59 o -4 4 2 39.23 39.86 2.52 o 3 -4 -2 241.91 199.90 13.00 o -3 4 2 191.03 176.80 7.06 o 2 -4 -2 955.13 1109.28 78.56 o -2 4 2 976.58 1134.63 72.59 o 1 -4 -2 572.99 554.17 40.63 o -1 4 2 634.52 605.67 37.56 o 0 -4 -2 825.09 836.28 60.31 o 0 4 2 781.31 800.26 52.93 o -1 -4 -2 125.32 92.84 6.77 o 1 4 2 131.87 98.50 6.30 o -2 -4 -2 36.24 33.67 1.66 o -3 -4 -2 181.70 138.23 6.33 o 3 4 2 146.85 124.43 9.20 o -4 -4 -2 47.59 41.77 2.57 o 4 4 2 36.04 35.07 2.50 o -5 -4 -2 1.35 0.73 0.47 o 5 4 2 0.88 0.95 0.31 o 5 -5 -2 90.88 108.97 6.45 o -5 5 2 88.53 100.50 4.46 o 4 -5 -2 48.39 42.67 2.00 o 3 -5 -2 136.30 115.05 9.22 o -3 5 2 134.21 135.90 6.32 o 2 -5 -2 1270.71 1266.11 61.03 o -2 5 2 1277.19 1305.05 82.76 o 1 -5 -2 390.24 384.15 15.28 o -1 5 2 419.17 432.34 28.05 o 0 -5 -2 716.11 710.26 49.01 o 0 5 2 741.90 793.67 48.70 o -1 -5 -2 210.10 259.85 17.22 o 1 5 2 225.35 265.54 17.11 o -2 -5 -2 33.67 24.33 1.42 o 2 5 2 39.09 30.27 1.43 o 3 5 2 280.06 247.49 11.96 o -4 -5 -2 177.56 200.51 13.64 o 4 5 2 210.08 244.00 13.19 o -5 -5 -2 19.92 19.58 0.99 o 5 5 2 19.82 19.05 1.31 o 5 -6 -2 37.35 44.39 3.26 o -5 6 2 48.14 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