# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' AAA in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 274.71 _exptl_crystal_F_000 1139.00 _reflns_d_resolution_high 0.8051 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.6430 _cell_length_b 14.4634 _cell_length_c 16.8793 _cell_angle_alpha 87.596 _cell_angle_beta 78.218 _cell_angle_gamma 85.906 _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 0 519.14 345.04 38.89 o 2 0 0 44102.36 44010.63 914.33 o 3 0 0 54.97 35.54 22.78 o 4 0 0 850.00 827.97 74.01 o 5 0 0 2200.09 1733.48 172.48 o 6 0 0 2.77 19.10 55.28 o 7 0 0 357.10 456.60 122.23 o 8 0 0 34.77 28.84 100.20 o 9 0 0 1.97 -24.51 92.77 o -9 1 0 287.84 180.52 148.75 o -8 1 0 168.55 201.09 129.73 o -6 1 0 137.61 115.59 52.57 o -5 1 0 733.51 598.26 88.95 o -4 1 0 9796.43 9063.44 208.05 o -3 1 0 4200.19 3797.42 119.46 o -2 1 0 19820.04 19181.99 216.47 o -1 1 0 5629.41 5416.75 123.62 o 0 1 0 1.94 -0.46 10.82 o 1 1 0 7121.76 7291.40 139.47 o 2 1 0 2042.54 2557.15 120.06 o 3 1 0 56.80 61.69 34.48 o 4 1 0 2814.24 2718.81 94.35 o 5 1 0 74.86 54.20 52.73 o 6 1 0 1911.52 1358.05 179.29 o 7 1 0 299.03 263.55 113.80 o 8 1 0 269.78 175.96 115.50 o 9 1 0 109.99 332.83 152.46 o -9 2 0 6.60 1.55 125.17 o -8 2 0 0.66 -39.12 78.47 o -7 2 0 546.11 501.93 95.37 o -6 2 0 7.93 -10.72 37.54 o -5 2 0 5.49 -6.23 51.30 o -4 2 0 623.77 671.26 71.10 o -3 2 0 4260.56 4521.83 158.76 o -2 2 0 34663.10 34520.96 509.13 o -1 2 0 1896.33 1471.39 70.35 o 0 2 0 46300.63 47532.56 323.32 o 1 2 0 5091.17 4990.61 132.51 o 2 2 0 468.60 352.93 58.45 o 3 2 0 2553.25 2755.69 154.24 o 4 2 0 0.17 -5.72 32.70 o 5 2 0 1175.50 1160.83 150.83 o 6 2 0 233.34 120.30 78.78 o 7 2 0 632.47 605.27 153.00 o 8 2 0 534.26 384.24 141.40 o 9 2 0 112.37 96.87 119.76 o -9 3 0 74.27 26.36 134.29 o -8 3 0 10.53 55.28 87.59 o -7 3 0 476.75 346.99 82.84 o -6 3 0 853.10 795.38 100.28 o -5 3 0 2242.44 2280.37 134.73 o -4 3 0 9.74 8.50 33.04 o -3 3 0 27368.92 25579.67 866.97 o -2 3 0 75.65 37.88 28.99 o -1 3 0 5.22 9.66 34.56 o 0 3 0 55.47 140.71 28.30 o 1 3 0 3649.98 3199.30 111.41 o 2 3 0 351.46 307.70 56.28 o 3 3 0 364.52 583.47 91.77 o 4 3 0 31.84 -7.65 34.25 o 5 3 0 1070.55 1396.94 171.55 o 6 3 0 554.44 477.55 121.84 o 7 3 0 0.89 -32.47 74.06 o 8 3 0 3.70 -43.99 83.50 o 9 3 0 28.64 -56.21 92.62 o -8 4 0 43.88 126.71 123.70 o -7 4 0 32.36 9.20 78.94 o -6 4 0 2466.14 2630.84 180.83 o -5 4 0 250.33 196.91 137.58 o -4 4 0 574.24 581.79 84.27 o -3 4 0 288.62 269.51 48.25 o -2 4 0 2422.05 2558.61 95.12 o 0 4 0 6010.07 6266.10 117.32 o 1 4 0 1983.01 1988.50 75.18 o 2 4 0 5160.13 5275.27 189.34 o 3 4 0 281.58 346.82 77.47 o 4 4 0 5187.62 6116.11 282.34 o 5 4 0 633.49 713.35 144.34 o 6 4 0 4.38 11.21 67.42 o 7 4 0 505.23 710.42 167.61 o 8 4 0 10.08 11.52 104.83 o 9 4 0 142.64 7.73 101.28 o -8 5 0 6.86 -49.79 99.96 o -7 5 0 1021.15 842.77 184.93 o -6 5 0 5.27 -2.29 44.28 o -5 5 0 0.75 22.70 43.67 o -4 5 0 98.78 64.83 57.44 o -3 5 0 1230.97 1278.75 88.64 o -2 5 0 9904.55 9784.59 192.56 o 0 5 0 2041.87 2110.96 78.90 o 1 5 0 5326.47 5024.83 126.04 o 2 5 0 1705.31 1816.67 117.98 o 3 5 0 2686.78 2322.90 153.39 o 4 5 0 1792.79 1879.36 171.71 o 5 5 0 2063.52 2598.83 233.17 o 6 5 0 118.30 80.87 82.34 o 7 5 0 28.17 -20.56 85.35 o 8 5 0 426.21 547.98 168.93 o 9 5 0 0.09 -180.68 669.75 o -8 6 0 364.06 310.10 143.03 o -7 6 0 0.73 -3.17 97.10 o -6 6 0 5775.15 6187.47 318.83 o -5 6 0 346.41 445.59 76.68 o -4 6 0 1342.79 1233.15 100.63 o -3 6 0 81.06 46.07 32.72 o -2 6 0 92.44 80.03 32.60 o -1 6 0 4816.55 4634.00 134.11 o 1 6 0 1793.04 1620.83 275.73 o 2 6 0 9915.27 10062.01 284.35 o 3 6 0 144.61 189.72 65.02 o 4 6 0 173.32 140.09 68.19 o 5 6 0 462.58 607.05 132.43 o 6 6 0 0.61 -62.39 62.39 o 7 6 0 181.44 137.07 126.40 o 8 6 0 157.46 207.89 196.84 o -8 7 0 19.29 52.19 122.93 o -7 7 0 540.21 659.85 176.97 o -6 7 0 29.02 -2.09 49.78 o -5 7 0 716.18 507.04 119.68 o -4 7 0 499.58 585.58 82.06 o -3 7 0 199.55 154.18 45.14 o -2 7 0 5252.66 5529.15 163.93 o -1 7 0 1213.30 1139.68 80.85 o 0 7 0 26.58 17.12 26.75 o 1 7 0 718.56 880.76 70.14 o 2 7 0 414.06 516.44 64.75 o 3 7 0 1028.43 1235.44 129.88 o 4 7 0 280.95 191.96 66.41 o 5 7 0 52.72 90.76 75.53 o 6 7 0 184.06 210.13 108.39 o 7 7 0 43.57 171.55 124.39 o 8 7 0 217.62 122.77 182.76 o -8 8 0 187.53 265.41 167.84 o -7 8 0 12.35 10.44 108.00 o -6 8 0 224.21 204.09 75.07 o -5 8 0 1284.74 1375.22 162.78 o -4 8 0 608.90 608.53 171.44 o -3 8 0 47.48 5.38 31.44 o -2 8 0 74.10 65.49 34.81 o -1 8 0 553.58 755.64 73.82 o 0 8 0 813.26 824.64 113.80 o 1 8 0 140.36 217.32 42.99 o 2 8 0 208.69 283.76 54.82 o 3 8 0 36.76 30.83 41.44 o 4 8 0 110.36 117.28 70.59 o 5 8 0 504.64 670.99 132.74 o 6 8 0 63.13 61.15 85.74 o 7 8 0 580.38 774.97 179.05 o 8 8 0 364.74 475.77 216.24 o -7 9 0 13.77 -15.69 108.93 o -6 9 0 43.49 19.48 88.60 o -5 9 0 489.13 443.36 148.48 o -4 9 0 1509.96 1776.58 322.74 o -3 9 0 772.99 706.53 87.40 o -2 9 0 33.24 40.30 33.48 o -1 9 0 811.54 934.89 84.86 o 0 9 0 1700.86 1775.64 224.24 o 1 9 0 118.77 158.86 42.59 o 2 9 0 1078.39 1160.25 126.44 o 3 9 0 664.88 659.14 89.40 o 4 9 0 564.88 762.06 137.38 o 5 9 0 1041.45 1084.60 164.13 o 6 9 0 510.44 427.69 127.87 o 7 9 0 778.52 1097.44 205.49 o 8 9 0 158.16 441.06 176.42 o -7 10 0 11.24 -71.44 118.60 o -6 10 0 886.10 1015.95 208.90 o -5 10 0 138.87 97.78 68.20 o -4 10 0 4249.43 4634.98 205.03 o -3 10 0 16.47 -5.15 40.16 o -2 10 0 2015.79 2087.84 205.73 o -1 10 0 518.97 580.44 77.27 o 0 10 0 9.75 13.67 27.11 o 1 10 0 2411.36 2555.22 126.09 o 2 10 0 678.33 537.76 107.97 o 3 10 0 1255.74 1230.41 150.87 o 4 10 0 2.90 17.66 55.25 o 5 10 0 1.10 12.83 77.62 o 6 10 0 265.00 151.53 105.38 o 7 10 0 12.02 42.21 118.29 o -6 11 0 0.83 45.30 119.60 o -5 11 0 2.91 23.03 65.78 o -4 11 0 90.03 104.72 66.37 o -3 11 0 41.68 96.59 52.72 o -2 11 0 28.83 43.22 43.17 o -1 11 0 3196.73 3067.52 148.38 o 0 11 0 281.37 237.63 59.26 o 1 11 0 15.08 16.72 32.69 o 2 11 0 1839.23 1771.76 124.24 o 3 11 0 1702.99 1716.67 136.43 o 4 11 0 2580.54 2665.11 181.46 o 5 11 0 879.88 927.82 132.39 o 6 11 0 393.65 432.34 118.44 o 7 11 0 551.99 542.73 172.17 o -5 12 0 40.35 16.00 95.25 o -4 12 0 1076.61 1244.56 199.93 o -3 12 0 104.16 246.47 108.62 o -2 12 0 1535.28 1513.99 191.42 o -1 12 0 294.81 447.87 118.13 o 0 12 0 374.47 262.32 96.10 o 1 12 0 2866.47 2898.33 251.03 o 2 12 0 781.50 585.79 140.94 o 3 12 0 596.86 434.08 91.79 o 4 12 0 690.28 571.34 112.81 o 5 12 0 6.49 -50.95 92.85 o 6 12 0 136.60 184.93 155.71 o 7 12 0 79.33 50.18 183.00 o -4 13 0 334.35 288.60 125.17 o -3 13 0 345.88 330.89 117.75 o -2 13 0 120.70 109.40 87.28 o 0 13 0 501.83 429.39 122.85 o 1 13 0 3.62 -30.00 52.65 o 2 13 0 417.26 423.74 139.08 o 3 13 0 137.67 93.86 88.21 o 4 13 0 330.47 426.30 160.11 o 5 13 0 441.29 372.80 163.05 o 6 13 0 0.55 40.28 146.51 o -4 14 0 43.43 44.84 94.78 o -3 14 0 0.55 60.23 101.66 o -2 14 0 106.92 77.08 86.98 o -1 14 0 401.83 315.20 111.72 o 0 14 0 24.47 50.72 74.06 o 1 14 0 482.23 599.24 151.99 o 2 14 0 121.45 168.38 102.98 o 3 14 0 51.65 139.93 108.31 o 4 14 0 208.26 183.00 125.86 o 5 14 0 110.51 64.71 125.09 o 6 14 0 65.26 -77.93 146.89 o -4 15 0 20.94 49.79 101.97 o -3 15 0 269.14 315.89 140.47 o -2 15 0 338.62 222.50 115.89 o -1 15 0 1188.39 1138.33 198.54 o 0 15 0 74.97 73.52 92.54 o 1 15 0 658.65 980.00 194.59 o 2 15 0 1.76 -36.03 78.86 o 3 15 0 3.13 13.14 83.19 o 4 15 0 373.20 374.73 164.29 o 5 15 0 58.96 -47.39 117.82 o -3 16 0 102.11 123.54 113.18 o -2 16 0 176.98 130.19 99.27 o -1 16 0 89.95 8.81 93.47 o 0 16 0 14.60 -33.01 82.41 o 1 16 0 75.74 -13.84 72.83 o 2 16 0 111.15 -19.71 93.93 o 3 16 0 199.86 204.49 126.56 o 4 16 0 13.99 -46.31 119.29 o -2 17 0 107.48 139.16 113.03 o -1 17 0 328.16 440.91 160.81 o 0 17 0 0.59 -74.84 88.14 o 1 17 0 136.51 279.79 143.95 o 2 17 0 21.55 -71.44 87.44 o 3 17 0 59.22 -11.60 116.97 o -3 -17 1 81.16 49.94 110.25 o -2 -17 1 44.81 -83.50 83.96 o -1 -17 1 17.72 -39.04 85.74 o 0 -17 1 9.83 103.83 124.08 o 1 -17 1 59.88 161.19 119.60 o 2 -17 1 18.51 -60.53 90.15 o -4 -16 1 35.08 113.03 149.91 o -3 -16 1 358.46 360.12 141.56 o -2 -16 1 56.53 17.78 91.69 o -1 -16 1 200.38 42.83 88.29 o 0 -16 1 8.01 -18.94 83.88 o 1 -16 1 47.57 41.59 84.97 o 2 -16 1 116.50 63.70 101.82 o 3 -16 1 183.48 239.74 137.61 o -5 -15 1 8.20 32.93 137.54 o -4 -15 1 873.45 1388.90 272.83 o -3 -15 1 0.83 -57.44 77.16 o -2 -15 1 16.05 21.26 90.76 o -1 -15 1 401.75 259.38 120.99 o 0 -15 1 6.76 85.04 86.67 o 1 -15 1 1205.00 1604.83 222.81 o 2 -15 1 4.71 17.63 77.08 o 3 -15 1 355.88 157.25 114.27 o -6 -14 1 1.79 69.81 156.01 o -5 -14 1 3.51 -84.50 125.71 o -4 -14 1 84.39 56.59 126.02 o -3 -14 1 301.27 375.97 132.90 o -2 -14 1 66.44 45.15 86.67 o -1 -14 1 11.94 97.18 90.61 o 0 -14 1 53.04 167.77 88.68 o 1 -14 1 85.39 203.95 104.76 o 2 -14 1 223.75 271.83 105.76 o 3 -14 1 93.50 78.32 88.91 o 4 -14 1 41.15 -44.92 89.22 o -6 -13 1 60.77 -22.50 131.74 o -5 -13 1 2.80 -25.59 102.82 o -4 -13 1 57.13 -35.33 82.18 o -3 -13 1 266.99 153.77 98.88 o -2 -13 1 320.66 386.79 125.94 o -1 -13 1 347.79 234.49 98.88 o 0 -13 1 36.10 131.74 86.36 o 1 -13 1 314.16 318.21 108.47 o 3 -13 1 0.07 31.08 73.76 o 4 -13 1 115.06 163.13 105.92 o -7 -12 1 200.98 337.66 140.25 o -6 -12 1 0.76 -20.20 85.11 o -5 -12 1 153.82 252.17 95.40 o -4 -12 1 477.46 359.87 282.88 o -3 -12 1 421.76 389.46 90.97 o -2 -12 1 823.07 736.06 100.23 o -1 -12 1 1410.29 1327.33 115.93 o 0 -12 1 1058.67 934.79 176.73 o 1 -12 1 662.56 691.95 92.71 o 2 -12 1 637.73 771.88 99.43 o 3 -12 1 28.87 59.97 75.26 o 4 -12 1 292.49 318.59 231.43 o 5 -12 1 27.04 31.85 98.34 o 6 -12 1 115.80 -94.40 118.36 o -7 -11 1 8.23 -1.31 108.00 o -6 -11 1 91.72 62.31 110.56 o -5 -11 1 392.95 470.96 147.47 o -4 -11 1 512.88 593.94 143.45 o -3 -11 1 308.74 263.46 132.82 o -2 -11 1 166.39 234.49 63.87 o -1 -11 1 3.88 26.59 38.45 o 0 -11 1 402.60 388.81 87.13 o 1 -11 1 901.56 1032.89 100.37 o 2 -11 1 204.43 312.62 64.93 o 3 -11 1 220.95 370.65 90.34 o 4 -11 1 90.24 97.27 60.86 o 5 -11 1 1.40 -28.22 87.05 o 6 -11 1 2.62 -47.93 97.03 o 7 -11 1 183.51 31.08 135.45 o -7 -10 1 21.99 36.57 107.39 o -6 -10 1 61.21 26.83 87.83 o -5 -10 1 48.11 30.07 87.28 o -4 -10 1 20.67 19.89 58.65 o -3 -10 1 2511.81 2392.19 156.66 o -2 -10 1 32.69 -4.84 34.21 o -1 -10 1 5387.62 5164.18 235.45 o 0 -10 1 616.02 520.23 68.65 o 1 -10 1 1419.98 1566.37 255.79 o 2 -10 1 1107.82 1144.26 101.46 o 3 -10 1 1.65 61.86 46.16 o 4 -10 1 425.97 509.09 87.68 o 5 -10 1 24.56 92.38 109.20 o 6 -10 1 653.60 435.03 154.39 o 7 -10 1 0.82 157.48 151.84 o -8 -9 1 4.02 -30.77 119.83 o -7 -9 1 831.24 1008.53 209.36 o -6 -9 1 31.16 -16.47 78.47 o -5 -9 1 1809.52 1414.95 186.86 o -4 -9 1 598.39 533.06 126.71 o -3 -9 1 3328.44 3205.94 166.84 o -2 -9 1 67.92 62.64 38.64 o -1 -9 1 679.76 676.73 74.09 o 0 -9 1 452.91 444.96 91.92 o 1 -9 1 417.14 391.38 61.92 o 2 -9 1 231.16 166.41 47.06 o 3 -9 1 28.65 43.63 38.11 o 4 -9 1 259.08 326.32 72.24 o 5 -9 1 4.67 28.08 47.21 o 6 -9 1 6.01 80.25 118.05 o 7 -9 1 69.12 136.92 129.42 o -8 -8 1 166.28 169.47 163.44 o -7 -8 1 524.36 548.29 156.48 o -6 -8 1 410.44 371.33 125.71 o -5 -8 1 83.12 16.62 64.94 o -4 -8 1 48.15 55.59 64.32 o -3 -8 1 514.20 652.66 116.59 o -2 -8 1 36.62 8.00 27.20 o -1 -8 1 473.56 401.53 60.24 o 0 -8 1 140.53 227.55 64.63 o 1 -8 1 1080.55 1219.52 88.43 o 2 -8 1 36.30 33.39 31.91 o 3 -8 1 1218.52 1171.54 182.65 o 4 -8 1 561.62 699.06 89.71 o 5 -8 1 890.48 793.93 102.60 o 6 -8 1 69.45 36.34 91.46 o 7 -8 1 328.97 197.69 141.63 o 8 -8 1 13.50 54.20 146.04 o -8 -7 1 196.85 -48.71 123.16 o -7 -7 1 333.27 493.94 158.33 o -6 -7 1 190.74 183.85 109.09 o -5 -7 1 15.65 -10.44 60.46 o -4 -7 1 394.90 318.37 86.12 o -3 -7 1 161.03 197.45 71.82 o -2 -7 1 77.69 187.17 62.70 o -1 -7 1 39.99 112.24 35.60 o 0 -7 1 6272.58 6844.50 167.35 o 1 -7 1 426.32 419.01 55.72 o 2 -7 1 93.48 85.21 35.75 o 3 -7 1 1725.03 1836.07 138.66 o 4 -7 1 419.19 524.91 73.93 o 5 -7 1 2017.22 1968.03 138.40 o 6 -7 1 394.60 323.01 124.70 o 7 -7 1 156.77 150.37 123.54 o 8 -7 1 496.82 393.82 182.07 o -8 -6 1 233.16 93.31 185.62 o -7 -6 1 682.35 445.00 158.49 o -6 -6 1 136.53 223.51 102.44 o -5 -6 1 370.35 497.81 122.46 o -4 -6 1 722.53 747.52 121.77 o -3 -6 1 171.41 208.28 71.44 o -2 -6 1 21.72 77.78 48.94 o -1 -6 1 6194.15 6402.55 370.36 o 0 -6 1 143.80 198.42 56.98 o 1 -6 1 3532.55 3488.71 275.65 o 2 -6 1 5.63 35.86 25.51 o 3 -6 1 348.82 321.47 55.69 o 4 -6 1 287.80 323.77 76.58 o 5 -6 1 15.88 62.30 41.57 o 6 -6 1 1519.76 1565.09 218.95 o 7 -6 1 293.66 187.17 134.68 o 8 -6 1 342.13 303.14 148.75 o -8 -5 1 437.01 1109.73 320.53 o -7 -5 1 23.23 47.93 108.16 o -6 -5 1 2.45 -12.29 77.00 o -5 -5 1 1254.32 1204.74 168.00 o -4 -5 1 373.43 368.31 94.40 o -3 -5 1 5859.35 5711.46 241.06 o -2 -5 1 4049.83 3891.55 178.43 o -1 -5 1 1554.98 1544.15 79.34 o 0 -5 1 2521.73 2654.43 91.12 o 1 -5 1 2513.80 2414.34 92.86 o 2 -5 1 6276.02 6518.24 158.76 o 3 -5 1 200.95 119.69 36.53 o 4 -5 1 3842.46 3700.37 146.77 o 5 -5 1 814.05 795.19 91.35 o 6 -5 1 142.79 26.09 69.43 o 7 -5 1 1527.34 1704.95 240.67 o 8 -5 1 173.04 220.11 135.53 o -9 -4 1 224.78 1065.97 848.96 o -8 -4 1 29.13 4.79 100.81 o -7 -4 1 153.27 70.59 104.37 o -6 -4 1 131.91 110.79 86.28 o -5 -4 1 274.28 383.54 117.13 o -4 -4 1 2.21 8.43 40.28 o -3 -4 1 163.42 242.68 68.03 o -2 -4 1 4145.80 3991.21 172.25 o -1 -4 1 2098.65 2396.11 119.14 o 0 -4 1 8199.90 8165.48 142.26 o 1 -4 1 1133.76 1237.58 65.84 o 2 -4 1 1357.96 1283.48 86.90 o 3 -4 1 156.83 109.43 40.28 o 4 -4 1 4668.92 4764.43 196.26 o 5 -4 1 4578.32 4507.99 173.29 o 6 -4 1 1662.21 1638.42 152.46 o 7 -4 1 9.82 -52.11 70.28 o 8 -4 1 116.46 38.81 107.00 o -9 -3 1 41.83 -99.42 99.42 o -8 -3 1 0.54 80.48 103.83 o -7 -3 1 505.13 484.82 146.89 o -6 -3 1 419.16 558.96 140.17 o -5 -3 1 1582.71 1797.18 199.08 o -4 -3 1 934.61 1128.90 145.19 o -3 -3 1 193.79 187.71 59.84 o -2 -3 1 931.48 998.40 99.65 o -1 -3 1 711.23 850.27 72.05 o 0 -3 1 1013.99 923.62 44.28 o 1 -3 1 42.42 56.90 30.15 o 2 -3 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