# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 070430xmbAgpr in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 218.89 _exptl_crystal_F_000 852.00 _reflns_d_resolution_high 0.8334 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.5958 _cell_length_b 12.4826 _cell_length_c 12.7543 _cell_angle_alpha 84.083 _cell_angle_beta 78.825 _cell_angle_gamma 62.874 _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 47910.91 51263.36 1063.88 o 2 0 0 34.57 1.61 9.26 o 3 0 0 12812.21 13493.40 238.13 o 4 0 0 37747.92 40063.39 524.26 o 5 0 0 15774.04 15725.88 245.54 o 6 0 0 171.52 141.40 22.37 o 7 0 0 275.36 221.57 23.54 o 8 0 0 5061.13 5143.04 139.60 o 9 0 0 1516.01 1456.20 77.20 o 10 0 0 0.63 -2.10 27.90 o 11 0 0 94.62 165.15 56.22 o 12 0 0 0.58 -20.54 42.94 o -11 1 0 62.37 94.98 49.68 o -10 1 0 114.34 85.97 45.25 o -9 1 0 1030.65 1049.96 67.32 o -8 1 0 4084.70 4049.85 159.30 o -7 1 0 1072.56 1073.01 59.25 o -6 1 0 24.66 14.81 8.30 o -5 1 0 6378.82 6565.45 103.03 o -4 1 0 39933.37 41133.95 491.37 o -3 1 0 45189.57 47353.89 811.70 o -2 1 0 3084.60 3238.37 65.50 o -1 1 0 2115.71 2102.65 44.64 o 0 1 0 46159.23 43354.82 895.81 o 1 1 0 43138.29 43734.08 750.23 o 2 1 0 16955.16 19257.28 327.43 o 3 1 0 5106.46 5753.71 133.03 o 4 1 0 1388.21 1312.96 32.98 o 5 1 0 11744.14 12520.22 199.49 o 6 1 0 3.67 8.33 7.31 o 7 1 0 867.27 907.71 35.02 o 8 1 0 15.20 0.94 13.84 o 9 1 0 3.31 1.62 15.11 o 10 1 0 64.42 86.96 27.30 o 11 1 0 358.98 443.05 51.76 o 12 1 0 315.25 243.71 68.68 o -11 2 0 4.16 28.62 47.41 o -10 2 0 29.15 79.33 44.63 o -9 2 0 68.17 63.20 37.04 o -8 2 0 844.27 825.07 59.29 o -7 2 0 655.84 744.77 40.45 o -6 2 0 39.72 59.67 13.02 o -5 2 0 0.47 -6.25 6.85 o -4 2 0 5673.98 6120.21 87.47 o -3 2 0 3737.18 3680.75 62.04 o -2 2 0 287.63 300.70 13.76 o -1 2 0 8441.88 8314.59 148.82 o 0 2 0 1559.69 1547.15 29.86 o 1 2 0 1620.20 1642.04 55.50 o 2 2 0 0.41 -3.03 3.03 o 3 2 0 12725.00 14278.50 216.46 o 4 2 0 1990.91 2197.26 55.03 o 5 2 0 110.04 140.52 14.62 o 6 2 0 80.50 116.04 35.24 o 7 2 0 2682.09 2789.55 66.14 o 8 2 0 6223.36 6342.20 143.31 o 9 2 0 1926.77 1741.51 64.33 o 10 2 0 22.81 10.62 16.76 o 11 2 0 81.26 56.88 55.14 o 12 2 0 7.08 -19.60 23.47 o -10 3 0 351.51 437.64 85.61 o -9 3 0 83.87 139.20 54.47 o -8 3 0 61.86 105.39 31.09 o -7 3 0 215.99 141.75 29.83 o -6 3 0 279.93 325.70 28.73 o -5 3 0 991.85 1054.18 61.53 o -4 3 0 2263.96 2412.23 57.55 o -3 3 0 3453.28 3686.08 64.86 o -2 3 0 7197.52 6887.82 103.17 o -1 3 0 20503.27 20095.18 301.07 o 0 3 0 34312.10 32952.96 482.18 o 1 3 0 5964.98 6183.34 170.76 o 2 3 0 42.44 40.65 6.90 o 3 3 0 9724.16 9971.72 139.17 o 4 3 0 23297.81 24483.88 419.56 o 5 3 0 9905.68 10801.54 201.36 o 6 3 0 397.95 465.04 20.81 o 7 3 0 77.69 77.38 9.54 o 8 3 0 2957.95 3113.37 105.01 o 9 3 0 2397.97 2431.15 82.87 o 10 3 0 24.50 41.48 19.13 o 11 3 0 461.55 509.48 54.58 o 12 3 0 107.85 110.87 37.69 o 13 3 0 1.52 33.06 29.24 o -10 4 0 250.27 332.67 84.07 o -9 4 0 232.64 177.61 64.66 o -8 4 0 208.14 173.07 37.64 o -7 4 0 451.91 544.80 51.23 o -6 4 0 2508.01 2427.55 76.40 o -5 4 0 6848.52 6630.51 146.48 o -4 4 0 3680.75 3668.79 91.22 o -3 4 0 3714.16 3417.13 71.49 o -2 4 0 2058.62 2063.46 42.79 o -1 4 0 5926.84 5509.15 95.33 o 0 4 0 34365.55 33423.14 493.03 o 1 4 0 11396.82 11242.13 175.57 o 2 4 0 332.71 322.60 25.46 o 3 4 0 457.39 447.57 23.44 o 4 4 0 9353.58 9850.21 156.69 o 5 4 0 15048.63 16161.02 248.68 o 6 4 0 33.00 17.51 8.42 o 7 4 0 1022.05 1164.10 30.17 o 8 4 0 0.32 16.92 16.65 o 9 4 0 302.27 317.05 38.59 o 10 4 0 16.28 16.16 19.60 o 11 4 0 330.71 186.44 48.93 o 12 4 0 10.62 -30.32 35.34 o 13 4 0 38.18 47.25 30.43 o -9 5 0 259.12 243.97 71.40 o -8 5 0 301.87 273.78 70.37 o -7 5 0 31.43 26.89 25.86 o -6 5 0 99.72 81.63 23.20 o -5 5 0 1811.96 1805.28 64.48 o -4 5 0 4441.51 4597.62 111.40 o -3 5 0 588.08 514.86 36.29 o -2 5 0 3545.15 3549.32 73.65 o -1 5 0 496.64 484.60 24.37 o 0 5 0 5507.19 5604.42 99.06 o 1 5 0 2183.30 2039.96 45.74 o 2 5 0 448.84 495.91 28.93 o 3 5 0 101.72 100.29 15.75 o 4 5 0 198.36 221.85 14.75 o 5 5 0 4075.77 4176.66 79.60 o 6 5 0 1203.00 1206.18 35.81 o 7 5 0 2085.98 2178.70 72.27 o 8 5 0 24.83 20.05 16.74 o 9 5 0 624.36 648.86 50.36 o 10 5 0 334.97 249.17 55.75 o 11 5 0 57.22 29.94 25.55 o 12 5 0 36.67 68.81 32.54 o 13 5 0 36.75 46.11 28.71 o -8 6 0 80.44 114.85 54.36 o -7 6 0 0.03 39.74 43.04 o -6 6 0 1149.61 1155.44 57.73 o -5 6 0 1193.68 1222.37 68.54 o -4 6 0 57.99 54.19 18.76 o -3 6 0 0.14 -12.14 12.14 o -2 6 0 3421.11 3312.87 85.57 o -1 6 0 4101.72 3941.14 80.50 o 0 6 0 1.27 8.88 8.87 o 1 6 0 1365.89 1412.85 38.21 o 2 6 0 1462.57 1488.42 33.44 o 3 6 0 12983.15 13171.13 206.29 o 4 6 0 254.09 232.64 14.69 o 5 6 0 3833.57 3848.35 76.76 o 6 6 0 4.04 24.64 9.22 o 7 6 0 609.39 588.54 27.70 o 8 6 0 60.14 39.29 18.29 o 9 6 0 1595.63 1649.26 76.37 o 10 6 0 1611.15 1457.84 108.62 o 11 6 0 282.55 378.75 68.47 o 12 6 0 259.75 192.72 39.73 o 13 6 0 209.00 197.70 44.62 o -7 7 0 99.40 115.88 56.11 o -6 7 0 1345.33 1542.30 84.78 o -5 7 0 2540.32 2689.20 88.83 o -4 7 0 586.67 494.37 38.32 o -3 7 0 0.23 3.14 14.35 o -2 7 0 954.73 837.06 47.66 o -1 7 0 6450.26 6391.84 173.93 o 0 7 0 1230.75 1097.85 36.79 o 1 7 0 888.28 842.02 31.08 o 2 7 0 2.67 2.43 9.40 o 3 7 0 3733.59 3686.44 74.81 o 4 7 0 2848.36 2808.50 80.82 o 5 7 0 1322.44 1261.93 47.56 o 6 7 0 6683.84 6835.47 124.20 o 7 7 0 1616.20 1529.85 45.37 o 8 7 0 1.91 -5.39 15.03 o 9 7 0 383.81 286.90 54.52 o 10 7 0 1310.98 1131.19 102.60 o 11 7 0 353.19 309.97 63.32 o 12 7 0 150.33 59.92 40.41 o 13 7 0 157.03 135.16 35.74 o -7 8 0 72.64 -21.67 46.13 o -6 8 0 306.97 275.11 48.52 o -5 8 0 1079.33 1131.15 191.43 o -4 8 0 701.58 676.40 50.94 o -3 8 0 15.20 -4.60 16.70 o -2 8 0 50.76 21.62 16.51 o -1 8 0 2258.81 2215.50 70.66 o 0 8 0 4113.49 4011.65 100.26 o 1 8 0 20.75 2.40 11.65 o 2 8 0 2547.94 2501.69 51.62 o 3 8 0 243.27 231.80 16.54 o 4 8 0 413.66 458.40 24.60 o 5 8 0 4.07 -7.54 9.20 o 6 8 0 1535.85 1531.25 46.05 o 7 8 0 1703.48 1686.80 76.89 o 8 8 0 47.72 54.72 20.12 o 9 8 0 178.91 138.07 41.03 o 10 8 0 30.87 54.78 30.73 o 11 8 0 253.56 320.16 65.59 o 12 8 0 32.89 -19.87 27.49 o 13 8 0 72.39 86.80 43.30 o -6 9 0 0.46 33.65 31.19 o -5 9 0 18.28 28.46 30.54 o -4 9 0 197.01 263.59 44.55 o -3 9 0 204.11 205.12 30.89 o -2 9 0 40.40 37.55 19.45 o -1 9 0 252.70 216.44 27.82 o 0 9 0 321.87 239.33 26.99 o 1 9 0 1311.98 1243.89 50.21 o 2 9 0 244.90 238.40 25.35 o 3 9 0 2540.77 2496.71 60.08 o 4 9 0 196.27 161.14 22.61 o 5 9 0 1871.97 1872.88 59.47 o 6 9 0 211.14 216.40 36.37 o 7 9 0 531.48 607.58 98.15 o 8 9 0 25.30 57.64 21.85 o 9 9 0 2252.45 1980.27 126.23 o 10 9 0 1221.91 1192.82 106.62 o 11 9 0 5.93 -7.93 22.65 o 12 9 0 28.89 28.83 34.18 o 13 9 0 426.81 313.98 67.39 o -4 10 0 2.74 8.90 29.23 o -3 10 0 21.51 -12.22 29.27 o -2 10 0 13.31 -10.17 17.97 o -1 10 0 251.82 234.91 30.59 o 0 10 0 240.30 186.30 27.44 o 1 10 0 16.52 38.40 18.06 o 2 10 0 136.11 152.75 24.77 o 3 10 0 300.31 340.57 30.52 o 4 10 0 299.23 270.54 28.71 o 5 10 0 2027.87 2212.62 67.73 o 6 10 0 1877.95 1845.11 154.83 o 7 10 0 6.72 -4.29 17.40 o 8 10 0 153.60 175.06 31.64 o 9 10 0 482.03 410.97 68.11 o 10 10 0 2196.59 1968.74 134.73 o 11 10 0 450.13 215.50 56.32 o 12 10 0 2.28 -10.91 29.24 o 13 10 0 209.80 208.14 63.17 o -3 11 0 10.33 14.67 45.77 o -2 11 0 80.61 65.04 31.58 o -1 11 0 577.54 541.51 53.83 o 0 11 0 254.30 172.91 38.15 o 1 11 0 252.49 345.97 34.46 o 2 11 0 246.78 265.13 31.29 o 3 11 0 170.96 115.42 23.52 o 4 11 0 198.57 230.29 28.89 o 5 11 0 388.81 377.93 42.44 o 6 11 0 620.74 722.64 42.76 o 7 11 0 55.33 49.06 23.78 o 8 11 0 280.35 256.18 37.13 o 9 11 0 9.58 -11.22 25.17 o 10 11 0 601.55 589.72 82.94 o 11 11 0 218.72 211.48 61.42 o 12 11 0 47.13 33.67 37.58 o -2 12 0 23.95 17.66 47.31 o -1 12 0 257.72 413.03 83.09 o 0 12 0 268.68 307.75 72.23 o 1 12 0 2.77 22.09 38.66 o 2 12 0 102.93 64.09 39.79 o 3 12 0 29.04 49.63 40.82 o 4 12 0 339.41 438.21 72.49 o 5 12 0 67.51 44.17 37.84 o 6 12 0 6.77 19.10 33.31 o 7 12 0 8.04 11.02 20.69 o 8 12 0 65.95 39.25 23.04 o 9 12 0 16.84 13.08 29.86 o 10 12 0 17.82 19.31 33.36 o 11 12 0 3.12 4.43 31.97 o 12 12 0 2.53 28.26 37.74 o 0 13 0 142.50 115.37 53.90 o 1 13 0 47.60 75.52 45.46 o 2 13 0 43.50 155.58 55.24 o 3 13 0 114.51 146.77 52.77 o 4 13 0 157.52 199.13 57.30 o 5 13 0 103.59 66.87 42.01 o 6 13 0 49.22 24.61 35.62 o 7 13 0 17.41 10.66 36.55 o 8 13 0 52.53 59.31 41.08 o 9 13 0 117.60 127.88 44.43 o 10 13 0 340.38 361.24 69.86 o 11 13 0 96.87 29.91 37.94 o 2 14 0 36.73 -26.05 36.19 o 3 14 0 13.77 32.69 41.39 o 4 14 0 55.94 35.52 41.80 o 5 14 0 170.36 281.45 73.46 o 6 14 0 60.32 126.18 51.48 o 7 14 0 0.33 -30.63 30.63 o 8 14 0 0.04 8.70 38.35 o -8 -14 1 36.84 38.87 41.70 o -7 -14 1 5.25 -33.31 33.31 o -6 -14 1 0.16 33.51 39.74 o -5 -14 1 89.08 53.59 45.97 o -4 -14 1 49.58 40.57 44.84 o -3 -14 1 59.10 11.17 37.58 o -2 -14 1 37.10 20.70 40.93 o -10 -13 1 119.09 81.19 43.40 o -9 -13 1 151.87 113.67 44.22 o -8 -13 1 107.61 126.85 32.42 o -7 -13 1 87.59 79.33 42.27 o -6 -13 1 0.13 -32.48 32.48 o -5 -13 1 2.31 -15.19 37.38 o -4 -13 1 84.18 109.14 47.83 o -3 -13 1 63.76 53.03 42.37 o -2 -13 1 17.52 29.86 41.91 o -1 -13 1 48.44 41.70 41.03 o 0 -13 1 69.32 50.09 49.68 o -11 -12 1 29.85 13.18 35.26 o -10 -12 1 90.45 108.26 45.46 o -9 -12 1 0.19 37.74 30.43 o -8 -12 1 18.10 1.88 21.05 o -7 -12 1 98.86 117.74 29.61 o -6 -12 1 1.08 -11.27 30.63 o -5 -12 1 6.21 -0.21 29.91 o -4 -12 1 313.04 233.11 57.97 o -3 -12 1 317.83 254.32 62.76 o -2 -12 1 8.31 14.31 35.06 o -1 -12 1 218.56 187.96 57.25 o 0 -12 1 0.38 -2.52 38.15 o 1 -12 1 246.11 382.09 83.50 o 2 -12 1 42.85 17.97 48.39 o -12 -11 1 3.58 -3.91 32.38 o -11 -11 1 13.23 47.00 36.76 o -10 -11 1 87.27 106.93 45.66 o -9 -11 1 98.25 43.40 33.41 o -8 -11 1 220.96 216.48 52.20 o -7 -11 1 252.18 263.01 37.69 o -6 -11 1 26.46 39.73 22.31 o -5 -11 1 61.90 63.57 23.48 o -4 -11 1 275.27 245.62 56.68 o -3 -11 1 1143.51 1288.00 109.76 o -2 -11 1 168.41 120.47 48.60 o -1 -11 1 214.52 188.78 52.67 o 0 -11 1 15.56 26.56 33.93 o 1 -11 1 372.32 399.85 77.27 o 2 -11 1 365.59 263.48 71.20 o 3 -11 1 68.42 86.69 54.06 o -12 -10 1 13.20 28.06 32.43 o -11 -10 1 4.10 7.00 28.67 o -10 -10 1 542.44 400.01 72.33 o -9 -10 1 145.71 102.29 39.28 o -8 -10 1 552.78 674.50 77.79 o -7 -10 1 559.31 646.57 79.28 o -6 -10 1 29.22 7.82 18.16 o -5 -10 1 142.21 133.68 28.47 o -4 -10 1 90.56 71.97 22.59 o -3 -10 1 1018.03 926.96 105.38 o -2 -10 1 432.47 414.24 42.67 o -1 -10 1 66.95 43.61 18.01 o 0 -10 1 384.55 334.29 84.53 o 1 -10 1 407.66 353.85 43.80 o 2 -10 1 430.04 443.88 52.59 o 3 -10 1 121.67 130.80 37.15 o 4 -10 1 19.05 28.20 42.47 o -13 -9 1 243.16 179.72 59.82 o -12 -9 1 152.60 144.82 51.33 o -11 -9 1 440.87 402.94 75.83 o -10 -9 1 38.76 34.29 32.59 o -9 -9 1 221.42 247.98 57.14 o -8 -9 1 347.23 407.73 62.34 o -7 -9 1 1843.96 1932.50 78.64 o -6 -9 1 228.98 309.17 43.24 o -5 -9 1 682.67 681.35 36.32 o -4 -9 1 190.82 193.55 19.43 o -3 -9 1 1733.18 1728.61 48.04 o -2 -9 1 727.09 665.34 36.88 o -1 -9 1 0.92 -5.60 12.89 o 0 -9 1 0.46 -0.88 13.84 o 1 -9 1 59.01 50.83 19.29 o 2 -9 1 171.18 142.06 30.89 o 3 -9 1 8.28 -2.15 33.00 o 4 -9 1 25.87 10.39 27.49 o 5 -9 1 52.29 32.48 31.69 o 6 -9 1 7.19 -2.08 29.27 o -13 -8 1 52.63 75.69 32.62 o -12 -8 1 179.87 61.67 39.43 o -11 -8 1 605.84 609.69 84.94 o -10 -8 1 142.98 156.14 47.62 o -9 -8 1 19.27 28.21 26.31 o -8 -8 1 13.50 8.59 16.68 o -7 -8 1 73.34 61.80 16.21 o -6 -8 1 643.57 556.99 33.30 o -5 -8 1 14.15 24.50 12.25 o -4 -8 1 1300.30 1262.97 39.00 o -3 -8 1 555.86 601.14 23.97 o -2 -8 1 1084.46 1072.11 31.35 o -1 -8 1 83.25 78.92 17.25 o 0 -8 1 3108.03 3134.33 84.32 o 1 -8 1 5546.15 5646.32 397.41 o 2 -8 1 605.05 582.98 38.99 o 3 -8 1 9.27 2.47 16.93 o 4 -8 1 163.38 203.21 67.34 o 5 -8 1 896.86 919.23 68.77 o 6 -8 1 231.32 233.72 44.22 o 7 -8 1 11.83 -10.14 46.02 o -13 -7 1 26.38 51.43 31.67 o -12 -7 1 169.54 200.58 41.11 o -11 -7 1 80.19 85.15 39.13 o -10 -7 1 55.98 5.05 26.15 o -9 -7 1 24.80 11.58 19.15 o -8 -7 1 961.35 970.13 57.97 o -7 -7 1 1450.47 1386.08 134.81 o -6 -7 1 323.59 296.19 21.26 o -5 -7 1 297.59 236.68 22.03 o -4 -7 1 3384.80 3593.48 73.32 o -3 -7 1 14080.65 14175.39 201.02 o -2 -7 1 8081.46 8021.01 121.96 o -1 -7 1 450.67 503.48 20.33 o 0 -7 1 1526.48 1504.53 43.82 o 1 -7 1 13391.14 12889.47 303.77 o 2 -7 1 7088.58 7328.96 159.66 o 3 -7 1 450.60 490.54 52.18 o 4 -7 1 88.26 78.26 22.74 o 5 -7 1 2211.28 2273.27 99.56 o 6 -7 1 1600.73 1650.83 87.97 o 7 -7 1 204.04 255.04 75.42 o -13 -6 1 6.91 7.56 23.27 o -12 -6 1 3.60 3.65 20.75 o -11 -6 1 130.66 132.01 75.47 o -10 -6 1 13.15 45.25 31.35 o -9 -6 1 165.65 213.31 71.76 o -8 -6 1 71.27 57.88 44.45 o -7 -6 1 5163.70 5469.72 104.34 o -6 -6 1 4885.16 4943.53 108.25 o -5 -6 1 177.17 243.04 17.97 o -4 -6 1 421.24 428.76 25.12 o -3 -6 1 21181.10 20960.03 366.63 o -2 -6 1 22551.12 22660.37 342.06 o -1 -6 1 618.24 617.48 23.64 o 0 -6 1 221.90 267.90 18.10 o 1 -6 1 7077.12 7178.57 128.43 o 2 -6 1 6853.28 6810.36 132.09 o 3 -6 1 2261.99 2045.07 65.93 o 4 -6 1 3.39 -12.99 12.99 o 5 -6 1 1085.31 1200.60 58.43 o 6 -6 1 2344.59 2626.18 107.83 o 7 -6 1 431.70 469.05 55.00 o 8 -6 1 28.38 -16.22 44.27 o -13 -5 1 14.63 -2.69 25.27 o -12 -5 1 63.77 44.04 27.73 o -11 -5 1 171.70 221.31 39.33 o -10 -5 1 0.63 1.42 14.77 o -9 -5 1 1.47 -8.18 14.94 o -8 -5 1 1.35 -4.36 14.10 o -7 -5 1 1773.02 1954.13 91.49 o -6 -5 1 5926.92 5952.66 107.03 o -5 -5 1 2027.80 2060.00 47.92 o -4 -5 1 88.96 75.07 10.54 o -3 -5 1 1636.34 1574.11 44.18 o -2 -5 1 8355.79 8143.14 133.09 o -1 -5 1 12.82 29.81 8.86 o 0 -5 1 4882.19 4857.45 104.08 o 1 -5 1 55.65 41.18 9.49 o 2 -5 1 5320.65 5239.70 99.48 o 3 -5 1 2084.27 1943.61 52.00 o 4 -5 1 963.63 986.27 45.10 o 5 -5 1 506.47 553.07 43.53 o 6 -5 1 1.33 -10.52 16.86 o 7 -5 1 105.31 120.14 32.86 o 8 -5 1 88.51 154.49 54.72 o 9 -5 1 358.52 279.23 75.93 o -13 -4 1 38.12 0.69 53.03 o -12 -4 1 21.69 61.63 29.24 o -11 -4 1 111.53 69.86 28.35 o 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