# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 050819b in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 317.27 _exptl_crystal_F_000 1132.00 _reflns_d_resolution_high 0.8406 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 11.3112 _cell_length_b 10.9279 _cell_length_c 11.7440 _cell_angle_alpha 90.000 _cell_angle_beta 99.409 _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 40826.30 27430.14 1380.81 o 2 0 0 37078.62 33476.18 1902.63 o 3 0 0 12718.37 9220.95 292.05 o 4 0 0 8552.61 10064.51 322.00 o 5 0 0 9662.37 10387.49 400.58 o 6 0 0 40339.74 49308.99 2245.85 o 7 0 0 65994.65 79381.91 4257.24 o 8 0 0 8695.72 9669.19 601.67 o 9 0 0 3210.00 4311.88 333.96 o 10 0 0 31.89 27.18 62.16 o 11 0 0 3282.47 3845.54 327.85 o 12 0 0 335.07 410.44 133.99 o 13 0 0 5206.15 6200.49 479.95 o 1 1 0 57.09 63.16 16.01 o 2 1 0 12.89 -9.13 9.13 o 3 1 0 4523.78 4175.24 137.71 o 4 1 0 4581.53 5376.21 228.39 o 5 1 0 83.12 83.65 17.59 o 6 1 0 6662.35 7107.53 236.14 o 7 1 0 10567.81 12948.71 517.80 o 8 1 0 4357.34 5277.92 204.13 o 9 1 0 1156.30 1350.25 116.75 o 10 1 0 8659.04 10789.60 480.21 o 11 1 0 4040.04 4596.00 261.54 o 12 1 0 755.94 771.84 127.90 o 13 1 0 5303.61 6602.51 355.06 o 0 2 0 13241.93 7000.15 378.22 o 1 2 0 44985.30 43380.91 3978.28 o 2 2 0 698.79 1102.77 59.85 o 4 2 0 41115.79 40419.00 1658.92 o 5 2 0 5401.34 5881.15 182.55 o 6 2 0 9352.03 9771.59 286.76 o 7 2 0 2890.24 3328.58 127.60 o 8 2 0 9873.16 11491.70 468.96 o 9 2 0 1516.33 1670.90 111.17 o 10 2 0 22190.39 25729.96 875.69 o 11 2 0 1340.47 1542.44 135.63 o 12 2 0 1939.94 2744.34 195.48 o 13 2 0 9.70 18.68 60.43 o 1 3 0 4032.57 4252.33 223.77 o 2 3 0 1202.05 1462.84 112.55 o 3 3 0 8743.80 9489.73 229.99 o 4 3 0 239.51 166.21 28.60 o 5 3 0 6.73 4.18 17.51 o 6 3 0 2980.46 3125.23 118.39 o 7 3 0 11139.25 13484.75 532.20 o 8 3 0 980.86 1050.50 71.66 o 9 3 0 4294.65 4491.42 223.19 o 10 3 0 6187.78 7142.45 539.17 o 11 3 0 1233.34 1396.94 112.10 o 12 3 0 78.05 59.73 67.46 o 0 4 0 75965.71 44393.60 2238.98 o 1 4 0 11317.83 10284.51 637.24 o 2 4 0 13154.95 12886.46 786.41 o 3 4 0 4525.33 4342.25 167.08 o 4 4 0 17016.32 17488.99 413.32 o 5 4 0 8976.10 10076.52 475.69 o 6 4 0 30484.19 36786.19 1592.52 o 7 4 0 36258.88 39690.28 1039.73 o 8 4 0 2169.67 2489.87 118.62 o 9 4 0 4027.54 4645.01 175.23 o 10 4 0 125.68 65.22 46.20 o 11 4 0 1214.10 1559.28 141.78 o 12 4 0 478.92 586.48 93.00 o 1 5 0 318.51 265.07 44.17 o 2 5 0 67.65 85.47 15.60 o 3 5 0 163.04 131.86 18.49 o 4 5 0 11736.42 12372.52 337.48 o 5 5 0 3.31 -6.30 18.76 o 6 5 0 12350.53 14052.81 437.37 o 7 5 0 632.04 606.40 71.66 o 8 5 0 0.90 -26.64 26.64 o 9 5 0 118.68 102.00 39.96 o 10 5 0 3990.41 4579.64 283.03 o 11 5 0 3369.36 3923.37 395.05 o 12 5 0 314.78 321.99 72.12 o 0 6 0 9010.32 8540.83 501.85 o 1 6 0 17250.00 16534.03 503.34 o 2 6 0 169.89 244.63 30.78 o 3 6 0 47225.67 43454.72 1624.55 o 4 6 0 34380.94 35029.70 806.49 o 5 6 0 1867.07 2086.45 90.44 o 6 6 0 2428.69 2738.37 137.46 o 7 6 0 4141.70 4299.18 218.76 o 8 6 0 6400.02 7331.50 244.90 o 9 6 0 500.17 639.83 110.36 o 10 6 0 10283.09 11767.01 432.15 o 11 6 0 1393.23 1452.41 171.45 o 1 7 0 1157.90 1112.60 89.45 o 2 7 0 2024.37 2114.83 180.96 o 3 7 0 4658.80 4748.36 151.90 o 4 7 0 594.81 578.72 42.46 o 5 7 0 28.40 22.67 27.18 o 6 7 0 0.51 19.33 29.63 o 7 7 0 6805.49 6807.07 332.93 o 8 7 0 1240.53 1289.37 99.79 o 9 7 0 4725.95 4880.86 222.11 o 10 7 0 2720.03 2909.51 165.99 o 11 7 0 29.01 36.73 68.13 o 0 8 0 32180.93 27652.24 1467.17 o 1 8 0 4248.56 4366.58 220.35 o 2 8 0 5075.94 5362.78 209.05 o 3 8 0 4068.40 4021.77 208.23 o 4 8 0 6928.61 6473.89 458.14 o 5 8 0 2597.75 2756.15 171.86 o 6 8 0 5561.29 6328.40 352.42 o 7 8 0 11109.89 12330.75 534.14 o 8 8 0 539.25 653.62 98.13 o 9 8 0 338.42 355.62 82.05 o 10 8 0 114.50 84.79 96.28 o 1 9 0 8524.67 8684.81 384.14 o 2 9 0 1.68 1.83 28.70 o 3 9 0 44.18 45.65 30.64 o 4 9 0 3134.90 3110.56 196.00 o 5 9 0 13.22 12.96 40.41 o 6 9 0 5155.60 5416.75 286.52 o 7 9 0 471.15 307.55 75.51 o 8 9 0 827.53 801.08 110.89 o 9 9 0 127.97 75.03 59.41 o 0 10 0 152.47 296.19 104.96 o 1 10 0 1182.38 1338.92 121.42 o 2 10 0 100.27 77.51 38.11 o 3 10 0 10324.08 10460.03 1238.74 o 4 10 0 7084.68 7078.18 353.50 o 5 10 0 24.11 10.60 44.84 o 6 10 0 472.23 252.57 72.95 o 7 10 0 101.92 59.41 64.76 o 8 10 0 221.25 218.46 76.74 o 1 11 0 688.31 767.22 104.29 o 2 11 0 3282.99 3497.41 170.88 o 3 11 0 1844.82 1834.90 151.52 o 4 11 0 970.52 1134.45 137.72 o 5 11 0 560.07 447.99 92.74 o 6 11 0 33.70 9.84 52.46 o 7 11 0 600.24 646.58 162.88 o 0 12 0 5725.38 5857.74 430.86 o 1 12 0 1341.93 1560.85 144.95 o 2 12 0 590.25 525.25 98.53 o 3 12 0 1149.11 1292.60 155.19 o 4 12 0 1212.63 1288.09 142.27 o 5 12 0 454.49 453.51 138.57 o -13 1 1 887.95 1353.80 164.57 o -12 1 1 3435.30 4004.54 249.65 o -11 1 1 475.24 582.44 107.35 o -10 1 1 4752.00 6343.69 325.57 o -9 1 1 3010.30 3282.62 200.79 o -8 1 1 151.91 185.71 35.54 o -7 1 1 16704.39 19160.10 522.68 o -6 1 1 328.99 414.19 33.72 o -5 1 1 3965.01 3786.28 106.85 o -4 1 1 260.13 174.34 21.86 o -3 1 1 5799.67 3954.10 116.63 o -2 1 1 17914.06 18737.73 668.60 o -1 1 1 2934.24 3633.32 112.70 o 0 1 1 48294.70 48556.89 1401.68 o 1 1 1 1511.13 822.43 27.33 o 2 1 1 6014.68 6858.86 182.76 o 3 1 1 11223.95 10229.96 276.31 o 4 1 1 868.81 1009.20 62.18 o 5 1 1 6183.10 5893.43 214.44 o 6 1 1 1789.48 1650.54 69.34 o 7 1 1 12012.90 12641.97 364.97 o 8 1 1 1020.47 950.11 71.27 o 9 1 1 15.95 -2.50 35.57 o 10 1 1 3879.23 4195.56 242.01 o 11 1 1 160.83 127.51 63.15 o 12 1 1 522.92 694.86 105.93 o 13 1 1 1772.03 1983.41 186.50 o -13 2 1 291.24 213.08 87.34 o -12 2 1 127.45 107.32 71.25 o -11 2 1 147.94 263.69 77.52 o -10 2 1 56.97 6.64 43.10 o -9 2 1 30.19 30.40 35.48 o -8 2 1 60.93 34.04 24.72 o -7 2 1 504.08 566.79 51.55 o -6 2 1 533.90 570.78 47.34 o -5 2 1 55.11 41.26 18.03 o -4 2 1 767.60 1147.02 52.05 o -3 2 1 2037.23 3150.25 98.14 o -2 2 1 208.18 84.40 14.29 o -1 2 1 31.71 28.45 11.33 o 0 2 1 932.92 1399.79 92.57 o 1 2 1 225.60 105.86 19.54 o 2 2 1 3117.85 2938.46 78.10 o 3 2 1 2945.21 5057.87 131.44 o 4 2 1 12703.65 13198.00 360.06 o 5 2 1 149.55 262.29 33.00 o 6 2 1 85.67 58.36 22.53 o 7 2 1 42.43 14.57 23.05 o 8 2 1 0.06 -21.40 21.40 o 9 2 1 2.00 34.54 39.08 o 10 2 1 71.95 73.04 60.79 o 11 2 1 865.38 997.85 126.44 o 12 2 1 285.64 214.16 73.27 o -13 3 1 384.67 518.09 178.42 o -12 3 1 1825.00 2117.59 173.47 o -11 3 1 262.33 348.27 73.25 o -10 3 1 5815.92 6452.80 497.14 o -9 3 1 868.00 849.21 69.80 o -8 3 1 50.89 16.82 25.98 o -7 3 1 4331.50 4798.72 166.05 o -6 3 1 992.78 1063.07 59.35 o -5 3 1 5157.24 4720.41 162.55 o -4 3 1 28777.12 31845.96 1027.64 o -3 3 1 8742.05 7935.51 240.61 o -2 3 1 3174.31 2414.69 74.97 o -1 3 1 26.39 94.92 35.14 o 0 3 1 14457.17 12036.74 1169.13 o 1 3 1 7291.12 7284.07 397.13 o 2 3 1 3517.90 3499.83 154.74 o 3 3 1 15559.65 15108.67 355.52 o 4 3 1 13443.57 15227.09 362.67 o 5 3 1 5441.29 5150.81 186.64 o 6 3 1 1055.65 1075.81 62.41 o 7 3 1 1831.69 1737.47 89.04 o 8 3 1 2142.20 2216.27 119.34 o 9 3 1 394.91 394.12 57.94 o 10 3 1 5675.83 6313.62 305.99 o 11 3 1 289.03 222.27 64.28 o 12 3 1 752.56 766.37 117.79 o -12 4 1 82.68 39.95 50.54 o -11 4 1 37.24 -0.98 45.55 o -10 4 1 810.32 919.69 96.03 o -9 4 1 3225.23 3316.62 139.08 o -8 4 1 234.09 270.52 44.64 o -7 4 1 743.56 674.25 100.41 o -6 4 1 1072.19 1106.38 62.44 o -5 4 1 288.98 259.02 20.23 o -4 4 1 1794.26 2170.40 68.94 o -3 4 1 6000.43 6368.45 174.25 o -2 4 1 1043.70 1215.14 45.51 o -1 4 1 297.47 549.40 51.34 o 0 4 1 2359.70 3391.35 191.53 o 1 4 1 4765.62 4511.38 226.83 o 2 4 1 31.60 5.03 9.61 o 3 4 1 655.60 876.01 38.18 o 4 4 1 344.34 360.21 30.93 o 5 4 1 1766.68 1797.01 65.25 o 6 4 1 307.47 273.56 39.96 o 7 4 1 1825.01 1710.26 91.97 o 8 4 1 156.14 104.95 33.56 o 9 4 1 229.46 182.69 56.45 o 10 4 1 167.41 80.38 47.63 o 11 4 1 61.68 0.48 46.37 o 12 4 1 227.84 358.69 73.27 o -12 5 1 182.21 167.84 66.00 o -11 5 1 487.28 525.41 84.82 o -10 5 1 1281.35 1316.93 87.84 o -9 5 1 3951.77 4203.11 228.24 o -8 5 1 4797.82 4884.19 328.95 o -7 5 1 6647.72 6834.13 221.52 o -6 5 1 2314.99 2424.95 100.91 o -5 5 1 1052.33 990.63 55.33 o -4 5 1 1151.83 997.55 43.95 o -3 5 1 121.61 128.63 23.83 o -2 5 1 7576.09 7410.57 204.19 o -1 5 1 601.41 691.43 41.41 o 0 5 1 583.49 267.97 41.75 o 1 5 1 80.97 74.89 12.49 o 2 5 1 2952.17 2910.81 98.65 o 3 5 1 906.77 923.39 49.24 o 4 5 1 755.27 700.60 37.90 o 5 5 1 5260.80 5324.88 176.33 o 6 5 1 8514.58 8689.44 268.05 o 7 5 1 1775.98 1885.98 94.32 o 8 5 1 8458.30 8939.11 285.39 o 9 5 1 795.74 628.36 71.77 o 10 5 1 1018.55 994.14 118.32 o 11 5 1 289.94 332.42 70.14 o 12 5 1 93.77 133.56 60.39 o -11 6 1 2212.69 2345.29 192.88 o -10 6 1 307.16 196.79 60.57 o -9 6 1 26.72 -13.53 35.78 o -8 6 1 724.21 644.15 64.12 o -7 6 1 56.87 109.85 30.86 o -6 6 1 5744.69 6171.89 199.70 o -5 6 1 5593.45 5993.04 187.58 o -4 6 1 6443.83 6422.50 169.70 o -3 6 1 1802.89 1759.37 59.86 o -2 6 1 1084.73 888.63 63.51 o -1 6 1 219.46 159.15 38.11 o 0 6 1 2121.91 2209.46 156.29 o 1 6 1 56.24 43.79 13.94 o 2 6 1 1921.18 1966.91 63.28 o 3 6 1 2655.69 2486.82 97.42 o 4 6 1 3491.77 3557.66 169.16 o 5 6 1 335.42 243.36 38.57 o 6 6 1 6.25 -8.73 23.60 o 7 6 1 110.28 114.96 49.11 o 8 6 1 105.73 69.72 36.97 o 9 6 1 1159.74 1438.33 97.61 o 10 6 1 265.03 249.10 107.15 o 11 6 1 1185.68 1132.96 152.19 o -11 7 1 62.30 4.98 69.25 o -10 7 1 2597.22 2531.55 149.86 o -9 7 1 86.59 44.57 44.26 o -8 7 1 2.19 -14.70 40.11 o -7 7 1 1222.28 1171.73 84.04 o -6 7 1 912.77 983.90 74.55 o -5 7 1 2424.19 2496.22 117.80 o -4 7 1 4891.68 4605.12 150.59 o -3 7 1 10451.94 10566.53 299.79 o -2 7 1 323.29 325.65 37.05 o -1 7 1 154.15 107.93 40.05 o 0 7 1 2.83 -1.70 25.24 o 1 7 1 1911.54 1814.44 219.91 o 2 7 1 48.61 28.28 24.59 o 3 7 1 23654.66 23400.66 876.89 o 4 7 1 2595.91 2693.94 102.92 o 5 7 1 3376.50 3377.07 154.35 o 6 7 1 64.96 -3.81 29.62 o 7 7 1 51.18 33.82 38.17 o 8 7 1 1185.81 1100.71 104.75 o 9 7 1 1168.86 1116.79 167.29 o 10 7 1 5094.30 5338.26 247.17 o -10 8 1 2836.36 2797.54 192.46 o -9 8 1 936.07 966.94 121.72 o -8 8 1 4828.22 5624.96 491.70 o -7 8 1 2082.16 2232.07 155.07 o -6 8 1 1058.82 968.63 101.61 o -5 8 1 5.36 -12.12 52.62 o -4 8 1 228.92 183.11 51.33 o -3 8 1 5656.82 5860.87 223.68 o -2 8 1 44.09 102.87 42.96 o -1 8 1 8880.39 9596.51 409.09 o 0 8 1 128.50 113.50 43.34 o 1 8 1 3933.67 3722.32 197.64 o 2 8 1 20.54 5.29 24.49 o 3 8 1 116.41 134.57 35.55 o 4 8 1 18.95 16.61 37.08 o 5 8 1 2250.68 2413.83 161.39 o 6 8 1 2856.33 3116.32 194.17 o 7 8 1 1219.48 1319.20 127.67 o 8 8 1 1628.10 1664.86 189.11 o 9 8 1 98.17 104.88 65.81 o 10 8 1 132.11 46.24 64.09 o -9 9 1 461.63 487.32 93.03 o -8 9 1 1.82 -43.82 43.82 o -7 9 1 3165.12 3079.37 195.35 o -6 9 1 1359.92 1321.72 124.11 o -5 9 1 54.52 24.49 44.47 o -4 9 1 35.79 69.39 47.24 o -3 9 1 984.64 993.76 98.07 o -2 9 1 3185.22 3048.41 218.54 o -1 9 1 2841.85 2634.88 204.73 o 0 9 1 24793.49 24119.47 924.69 o 1 9 1 2085.11 1830.36 131.40 o 2 9 1 2490.82 2206.05 117.16 o 3 9 1 0.46 4.27 26.91 o 4 9 1 415.98 390.74 77.57 o 5 9 1 641.00 531.86 90.91 o 6 9 1 4983.63 4876.98 270.13 o 7 9 1 6378.43 6332.37 328.18 o 8 9 1 74.23 13.91 50.87 o 9 9 1 532.08 600.70 104.92 o -8 10 1 3.61 -21.03 48.20 o -7 10 1 2215.63 2304.69 299.69 o -6 10 1 3663.82 3718.14 225.57 o -5 10 1 771.75 991.16 118.52 o -4 10 1 6114.33 5799.37 301.72 o -3 10 1 7.87 11.57 44.53 o -2 10 1 940.60 955.14 127.95 o -1 10 1 44.25 14.96 43.18 o 0 10 1 3416.88 3453.98 201.75 o 1 10 1 1020.72 910.90 107.72 o 2 10 1 6018.36 6069.05 244.16 o 3 10 1 948.04 958.90 110.65 o 4 10 1 2098.93 2145.23 164.00 o 5 10 1 401.69 393.44 111.68 o 6 10 1 84.75 70.55 55.90 o 7 10 1 47.47 12.98 55.17 o 8 10 1 51.28 -2.41 56.04 o -7 11 1 66.42 25.74 68.28 o -6 11 1 733.51 715.10 111.46 o -5 11 1 1274.61 1252.85 142.04 o -4 11 1 1032.70 1232.67 139.12 o -3 11 1 4210.49 4187.20 246.46 o -2 11 1 426.20 347.87 63.96 o -1 11 1 144.13 182.15 93.59 o 0 11 1 199.69 240.56 73.31 o 1 11 1 808.53 984.87 96.64 o 2 11 1 35.57 55.70 44.28 o 3 11 1 5559.98 5355.21 300.09 o 4 11 1 2517.92 2680.27 194.96 o 5 11 1 332.11 300.50 82.22 o 6 11 1 661.26 827.08 181.77 o -5 12 1 67.04 18.19 67.55 o -4 12 1 872.76 875.62 127.56 o -3 12 1 4312.60 4150.09 253.52 o -2 12 1 28.19 -0.49 55.80 o -1 12 1 8525.45 8942.42 417.50 o 0 12 1 195.06 131.73 71.13 o 1 12 1 1833.26 1638.04 112.53 o 2 12 1 15.46 -45.55 51.41 o 3 12 1 393.03 238.54 89.52 o 4 12 1 1474.98 1354.25 147.48 o -13 0 2 1192.97 1446.31 248.88 o -12 0 2 3406.76 3537.30 327.35 o -11 0 2 6196.83 6763.00 498.68 o -10 0 2 13227.30 15243.40 917.03 o -9 0 2 1059.07 1186.23 178.03 o -8 0 2 115.87 59.66 65.15 o -7 0 2 1006.05 985.31 78.73 o -6 0 2 2911.68 2929.91 398.43 o -5 0 2 2293.78 2422.02 110.18 o -4 0 2 9383.97 9938.27 310.51 o -3 0 2 3020.14 2439.01 198.67 o -2 0 2 21460.85 20406.66 599.62 o 0 0 2 85657.82 79352.11 2136.10 o 1 0 2 1384.06 620.74 51.48 o 2 0 2 15563.88 17174.56 875.33 o 3 0 2 981.79 780.63 71.06 o 4 0 2 792.13 346.85 58.47 o 5 0 2 1274.27 1398.82 125.95 o 6 0 2 26499.12 24914.16 1322.51 o 7 0 2 43170.51 40501.02 1466.53 o 8 0 2 521.95 524.20 114.25 o 9 0 2 3313.33 2892.07 261.98 o 10 0 2 848.36 977.37 171.33 o 11 0 2 4065.11 4453.46 365.57 o 12 0 2 747.06 828.87 176.82 o -13 1 2 3212.76 4040.72 261.95 o -12 1 2 128.57 217.73 81.80 o -11 1 2 5933.59 6784.06 352.49 o -10 1 2 7455.86 8746.55 417.02 o -9 1 2 24.57 11.69 40.54 o -8 1 2 11084.36 11142.42 391.57 o -7 1 2 25251.39 24852.15 585.79 o -6 1 2 9746.65 9189.02 233.04 o -5 1 2 381.83 182.29 37.65 o -4 1 2 19343.97 17498.21 555.56 o -3 1 2 47064.78 50478.68 1867.73 o -2 1 2 44.28 61.05 8.91 o -1 1 2 59614.32 68552.73 2399.24 o 0 1 2 90841.48 84312.43 4892.44 o 1 1 2 12317.32 13490.30 346.82 o 2 1 2 29164.81 30534.42 772.08 o 3 1 2 34948.75 32537.13 1325.65 o 4 1 2 2754.32 2128.64 92.55 o 5 1 2 489.11 504.24 49.68 o 6 1 2 16848.31 16417.04 452.75 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