# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 3A' _shelx_refln_list_code 4 _shelx_F_calc_maximum 288.88 _exptl_crystal_F_000 788.00 _reflns_d_resolution_high 0.7828 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.0346 _cell_length_b 11.8594 _cell_length_c 13.2351 _cell_angle_alpha 92.513 _cell_angle_beta 111.293 _cell_angle_gamma 113.117 _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 35655.37 40244.15 546.75 o 2 0 0 92.22 196.26 77.38 o 3 0 0 5876.18 6059.06 114.77 o 4 0 0 26453.82 26446.62 399.37 o 5 0 0 1722.84 1533.96 90.11 o 6 0 0 257.06 259.48 30.19 o 7 0 0 42.48 94.74 31.23 o 8 0 0 13.26 36.43 31.32 o 9 0 0 27.01 66.32 45.88 o 10 0 0 14.19 -4.22 31.67 o -11 1 0 24.89 63.68 34.03 o -10 1 0 27.79 19.70 67.19 o -9 1 0 1085.36 1157.83 40.99 o -8 1 0 15.18 32.70 46.33 o -7 1 0 539.23 576.29 60.26 o -6 1 0 3007.35 2877.79 57.23 o -5 1 0 25391.83 24397.23 367.79 o -4 1 0 25924.84 26048.79 437.02 o -3 1 0 807.43 838.54 68.97 o -2 1 0 2025.74 2304.61 118.79 o -1 1 0 41211.78 43030.93 2273.20 o 1 1 0 61.02 90.89 38.45 o 2 1 0 274.08 209.31 35.11 o 3 1 0 2751.12 2727.77 72.70 o 4 1 0 5826.85 5604.95 84.52 o 5 1 0 213.88 265.27 28.19 o 6 1 0 18.35 63.48 59.13 o 7 1 0 1715.16 1848.06 47.47 o 8 1 0 1554.70 1679.97 59.29 o 9 1 0 107.25 131.96 29.75 o 10 1 0 15.12 45.33 31.28 o -11 2 0 20.60 34.96 38.40 o -10 2 0 686.46 705.96 36.21 o -9 2 0 618.08 676.23 41.50 o -8 2 0 263.08 315.47 34.45 o -7 2 0 2546.49 2618.78 39.17 o -6 2 0 4268.98 3910.96 97.31 o -5 2 0 7067.37 7349.57 159.17 o -4 2 0 6207.70 6590.26 60.80 o -3 2 0 4791.21 5141.30 129.53 o -2 2 0 17487.57 19532.19 1346.20 o -1 2 0 10355.67 10856.86 254.83 o 0 2 0 3137.50 3400.37 63.71 o 1 2 0 6629.11 6967.47 182.50 o 2 2 0 16841.69 17396.13 283.99 o 3 2 0 33803.48 32984.72 615.67 o 4 2 0 2959.78 2839.74 47.61 o 5 2 0 481.98 476.61 27.87 o 6 2 0 1477.25 1619.84 74.87 o 7 2 0 2928.96 2990.18 91.39 o 8 2 0 388.71 303.51 31.15 o 9 2 0 14.85 8.30 29.24 o -11 3 0 41.55 67.71 41.13 o -10 3 0 449.62 449.50 39.17 o -9 3 0 1213.34 1241.15 39.74 o -8 3 0 1445.26 1508.62 75.23 o -7 3 0 286.95 345.14 41.40 o -6 3 0 3492.43 3634.31 56.75 o -5 3 0 1362.89 1448.21 53.99 o -4 3 0 1584.57 1373.84 53.30 o -3 3 0 13391.04 14144.42 767.27 o -2 3 0 71695.70 238756.50 168816.94 o -1 3 0 20735.11 23106.31 414.97 o 0 3 0 811.75 833.03 46.76 o 1 3 0 2450.66 2577.63 48.22 o 2 3 0 24164.44 24239.02 402.22 o 3 3 0 6040.19 5953.11 131.45 o 4 3 0 333.22 367.58 40.40 o 5 3 0 887.69 945.11 30.65 o 6 3 0 9.95 84.83 39.70 o 7 3 0 68.00 38.15 50.05 o 8 3 0 131.01 168.98 30.45 o 9 3 0 20.30 28.90 30.18 o -11 4 0 34.98 100.29 56.34 o -10 4 0 176.48 165.63 148.30 o -9 4 0 663.44 696.38 95.39 o -8 4 0 699.00 711.77 137.86 o -7 4 0 9575.22 9592.30 440.38 o -6 4 0 5121.58 4920.90 256.71 o -5 4 0 850.79 999.20 49.96 o -4 4 0 8964.15 9582.25 371.81 o -3 4 0 15252.61 15034.13 372.03 o -2 4 0 18516.45 19881.08 821.92 o -1 4 0 19400.69 20762.87 224.54 o 0 4 0 6839.96 6763.83 72.76 o 1 4 0 1069.34 1249.37 37.49 o 2 4 0 1239.40 1368.90 35.65 o 3 4 0 2193.30 2063.54 29.75 o 4 4 0 1917.24 1797.96 43.61 o 5 4 0 1089.73 1166.04 28.58 o 6 4 0 1184.81 1168.46 56.18 o 7 4 0 5.98 23.93 26.80 o 8 4 0 32.33 87.82 31.96 o -11 5 0 212.74 217.16 46.11 o -10 5 0 298.90 303.62 43.41 o -9 5 0 494.31 509.17 44.19 o -8 5 0 1444.13 1453.52 46.87 o -7 5 0 3685.81 3699.48 142.52 o -6 5 0 10466.64 10625.38 243.84 o -5 5 0 8429.01 8860.35 472.76 o -4 5 0 799.99 953.11 55.25 o -3 5 0 20.79 106.20 57.71 o -2 5 0 9904.82 9936.31 390.25 o -1 5 0 8114.12 7674.25 64.06 o 0 5 0 5720.48 5397.07 46.65 o 1 5 0 10895.44 10851.26 323.57 o 2 5 0 22.17 82.02 29.90 o 3 5 0 341.34 377.67 31.27 o 4 5 0 742.56 816.00 29.01 o 5 5 0 2767.82 2759.83 116.37 o 6 5 0 668.47 664.78 37.85 o 7 5 0 188.78 188.61 29.12 o 8 5 0 248.77 269.85 28.93 o -11 6 0 1092.07 980.64 64.09 o -10 6 0 1426.15 1405.00 76.30 o -9 6 0 9.25 108.82 107.05 o -8 6 0 169.84 184.49 61.38 o -7 6 0 4897.25 5097.36 66.38 o -6 6 0 5514.75 5909.66 295.37 o -5 6 0 3640.75 3694.83 98.83 o -4 6 0 19644.92 18711.12 518.06 o -3 6 0 473.88 410.01 52.43 o -2 6 0 435.11 447.88 62.31 o -1 6 0 5060.09 4654.38 149.69 o 0 6 0 6491.90 6262.25 148.30 o 1 6 0 2815.67 2703.69 31.62 o 2 6 0 2390.49 2321.49 71.18 o 3 6 0 1649.95 1620.08 81.21 o 4 6 0 751.18 743.03 43.52 o 5 6 0 447.00 411.52 94.19 o 6 6 0 523.46 614.39 36.18 o 7 6 0 210.05 168.97 32.40 o -11 7 0 609.63 553.23 60.17 o -10 7 0 1.41 21.42 52.76 o -9 7 0 989.65 992.07 54.81 o -8 7 0 714.93 747.74 52.80 o -7 7 0 10.08 73.03 55.32 o -6 7 0 702.69 618.22 79.21 o -5 7 0 3965.16 3858.91 57.14 o -4 7 0 4165.66 4055.11 230.46 o -3 7 0 6892.13 6462.39 269.10 o -2 7 0 4669.92 4335.66 128.11 o -1 7 0 157.62 268.41 36.66 o 0 7 0 199.08 193.18 30.60 o 1 7 0 6776.21 6294.59 48.62 o 2 7 0 2464.71 2452.28 33.66 o 3 7 0 1.92 -24.56 28.44 o 4 7 0 184.82 228.14 68.49 o 5 7 0 181.15 237.58 31.23 o 6 7 0 12.07 36.60 58.00 o 7 7 0 137.62 88.65 31.78 o -11 8 0 100.27 132.99 61.08 o -10 8 0 198.80 238.82 56.65 o -9 8 0 1095.18 1085.10 58.96 o -8 8 0 4260.48 4387.43 187.50 o -7 8 0 2604.39 2582.25 167.52 o -6 8 0 156.17 203.01 46.58 o -5 8 0 74.87 144.63 48.59 o -4 8 0 10343.36 9708.39 429.59 o -3 8 0 10301.44 10007.95 317.49 o -2 8 0 226.37 226.11 56.40 o -1 8 0 344.51 460.16 67.54 o 0 8 0 2553.98 2384.70 32.78 o 1 8 0 1500.19 1507.14 37.36 o 2 8 0 507.13 527.60 31.12 o 3 8 0 1093.47 1043.33 29.76 o 4 8 0 83.73 95.44 30.92 o 5 8 0 240.91 237.04 42.74 o 6 8 0 331.61 285.28 30.38 o -11 9 0 7.78 23.66 60.28 o -10 9 0 10.62 23.68 56.27 o -9 9 0 1676.56 1782.75 63.92 o -8 9 0 2135.61 2144.96 162.91 o -7 9 0 31.26 171.04 67.10 o -6 9 0 671.57 678.05 45.95 o -5 9 0 427.71 470.19 53.63 o -4 9 0 1444.47 1442.58 47.85 o -3 9 0 4.33 62.70 61.62 o -2 9 0 20.95 8.41 36.34 o -1 9 0 540.83 537.66 33.23 o 0 9 0 573.18 617.91 32.21 o 1 9 0 933.11 848.03 31.42 o 2 9 0 108.80 115.48 26.94 o 3 9 0 476.22 440.44 29.09 o 4 9 0 901.66 933.62 41.84 o 5 9 0 268.72 311.85 31.77 o -11 10 0 21.99 -21.94 58.67 o -10 10 0 10.42 100.50 53.40 o -9 10 0 55.52 101.99 51.02 o -8 10 0 88.90 101.17 50.65 o -7 10 0 98.24 131.96 42.10 o -6 10 0 194.76 240.08 41.24 o -5 10 0 2160.09 2107.34 52.31 o -4 10 0 703.44 687.39 44.67 o -3 10 0 36.06 76.66 64.40 o -2 10 0 820.02 753.34 37.64 o -1 10 0 4586.65 4471.90 73.45 o 0 10 0 1670.15 1636.09 33.91 o 1 10 0 10.24 35.27 28.94 o 2 10 0 48.89 63.42 29.97 o 3 10 0 492.39 488.94 60.27 o 4 10 0 87.46 86.42 33.83 o -11 11 0 173.05 165.17 61.65 o -10 11 0 534.56 537.51 53.62 o -9 11 0 146.74 102.16 49.99 o -8 11 0 13.79 158.12 90.51 o -7 11 0 279.02 327.86 43.89 o -6 11 0 3158.05 3041.51 61.80 o -5 11 0 2635.80 2568.51 59.88 o -4 11 0 304.44 254.28 44.10 o -3 11 0 221.04 231.62 38.36 o -2 11 0 2378.35 2242.83 72.06 o -1 11 0 1725.20 1632.78 54.79 o 0 11 0 134.97 197.95 31.51 o 1 11 0 19.02 92.98 52.10 o 2 11 0 8.23 32.58 45.82 o 3 11 0 24.10 62.67 57.27 o -10 12 0 344.01 318.71 56.52 o -9 12 0 23.05 106.75 59.62 o -8 12 0 6.42 86.25 65.80 o -7 12 0 251.99 306.06 42.54 o -6 12 0 706.03 723.46 41.01 o -5 12 0 282.96 253.40 77.98 o -4 12 0 42.81 93.99 40.80 o -3 12 0 8.31 6.86 38.13 o -2 12 0 71.35 124.44 33.80 o -1 12 0 33.17 101.10 28.78 o 0 12 0 16.52 16.67 31.66 o 1 12 0 295.39 305.10 30.34 o 2 12 0 431.91 385.67 77.98 o -9 13 0 92.59 73.39 54.74 o -8 13 0 1.26 47.51 40.67 o -7 13 0 51.68 120.48 48.90 o -6 13 0 27.97 35.86 39.00 o -5 13 0 97.48 193.64 44.54 o -4 13 0 138.27 132.93 39.80 o -3 13 0 1125.87 1071.01 114.53 o -2 13 0 396.13 452.06 33.38 o -1 13 0 44.95 33.49 33.08 o 0 13 0 160.83 173.64 43.44 o -8 14 0 359.56 360.74 44.42 o -7 14 0 186.18 225.36 42.02 o -6 14 0 6.19 53.05 39.03 o -5 14 0 130.26 127.69 44.60 o -4 14 0 653.23 701.95 88.77 o -3 14 0 378.89 401.28 40.61 o -2 14 0 65.94 110.59 31.18 o -1 14 0 19.93 80.28 32.51 o -6 15 0 142.37 215.47 41.37 o -5 15 0 9.08 27.84 47.77 o -4 15 0 1.80 59.67 43.81 o 4 -15 1 48.18 67.41 38.42 o 5 -15 1 62.29 148.38 40.65 o 6 -15 1 2.28 31.42 43.49 o 1 -14 1 40.99 46.98 41.75 o 2 -14 1 2.75 34.91 45.12 o 3 -14 1 235.41 232.13 42.57 o 4 -14 1 267.13 339.04 45.26 o 5 -14 1 29.81 73.21 40.20 o 6 -14 1 55.42 42.69 56.24 o 7 -14 1 558.67 508.91 44.79 o 8 -14 1 720.32 658.17 44.94 o -1 -13 1 116.16 123.54 32.35 o 0 -13 1 4.83 33.59 41.20 o 1 -13 1 4.98 27.42 32.30 o 2 -13 1 556.94 631.13 45.60 o 3 -13 1 1219.20 1166.06 50.83 o 4 -13 1 319.46 383.82 46.00 o 5 -13 1 6.66 7.78 37.53 o 6 -13 1 59.76 60.51 39.86 o 7 -13 1 297.74 334.40 48.01 o 8 -13 1 66.25 246.81 68.57 o 9 -13 1 25.70 147.31 65.74 o -2 -12 1 219.59 194.65 41.97 o -1 -12 1 105.86 98.47 29.86 o 0 -12 1 121.13 105.35 29.94 o 1 -12 1 369.22 389.31 36.08 o 2 -12 1 315.77 374.48 85.29 o 3 -12 1 318.08 322.76 51.52 o 4 -12 1 230.01 262.37 42.97 o 5 -12 1 18.37 32.18 40.90 o 6 -12 1 894.91 858.13 43.98 o 7 -12 1 177.83 209.25 41.95 o 8 -12 1 45.81 -5.96 72.76 o 9 -12 1 23.63 116.18 52.75 o 10 -12 1 580.23 519.87 55.56 o -3 -11 1 35.71 66.95 74.85 o -2 -11 1 88.28 114.85 30.87 o -1 -11 1 580.94 537.73 33.75 o 0 -11 1 185.70 183.09 35.44 o 1 -11 1 385.33 399.95 37.90 o 2 -11 1 322.94 299.89 38.65 o 3 -11 1 107.48 159.03 40.07 o 4 -11 1 27.63 39.47 47.69 o 5 -11 1 3144.54 3114.67 87.39 o 6 -11 1 3104.81 3064.91 95.83 o 7 -11 1 349.09 337.79 42.94 o 8 -11 1 16.55 78.98 51.27 o 9 -11 1 255.57 300.47 53.65 o 10 -11 1 324.20 328.96 58.01 o -4 -10 1 27.44 97.50 33.32 o -3 -10 1 45.28 38.14 30.32 o -2 -10 1 70.93 97.73 32.55 o -1 -10 1 9.58 52.13 31.81 o 0 -10 1 1978.31 1862.95 41.24 o 1 -10 1 3557.55 3308.25 165.01 o 2 -10 1 509.08 428.50 37.26 o 3 -10 1 751.97 762.81 67.19 o 4 -10 1 1947.03 1794.49 53.96 o 5 -10 1 2617.74 2472.50 47.67 o 6 -10 1 1256.05 1070.21 49.58 o 7 -10 1 507.83 630.08 128.11 o 8 -10 1 25.35 119.73 52.99 o 9 -10 1 116.60 222.44 52.93 o 10 -10 1 2.32 5.12 65.59 o 11 -10 1 123.76 135.08 55.64 o -5 -9 1 42.91 100.52 38.50 o -4 -9 1 424.71 442.26 31.51 o -3 -9 1 431.29 407.62 31.25 o -2 -9 1 428.07 405.94 29.65 o -1 -9 1 2349.64 2349.33 32.94 o 0 -9 1 4301.75 4024.61 51.95 o 1 -9 1 3061.16 2821.02 76.59 o 2 -9 1 4577.13 4170.20 179.63 o 3 -9 1 994.64 973.45 45.52 o 4 -9 1 612.61 568.83 42.19 o 5 -9 1 106.61 168.39 45.19 o 6 -9 1 1066.98 1044.35 88.95 o 7 -9 1 193.05 251.99 54.02 o 8 -9 1 1358.67 1483.20 125.42 o 9 -9 1 679.76 812.17 52.39 o 10 -9 1 46.10 102.64 57.37 o 11 -9 1 50.27 106.84 53.68 o -6 -8 1 94.78 154.45 29.79 o -5 -8 1 156.41 203.90 42.15 o -4 -8 1 720.58 752.69 36.93 o -3 -8 1 1876.10 1909.44 48.82 o -2 -8 1 1838.96 1823.57 33.00 o -1 -8 1 72.98 91.78 31.21 o 0 -8 1 44.77 51.32 34.29 o 1 -8 1 3804.09 3618.50 129.15 o 2 -8 1 722.02 731.25 43.32 o 3 -8 1 7476.58 7079.97 176.15 o 4 -8 1 7730.83 7437.57 292.55 o 5 -8 1 110.44 84.66 50.35 o 6 -8 1 24.42 101.15 82.47 o 7 -8 1 1633.38 1786.50 57.52 o 8 -8 1 1521.17 1616.78 73.71 o 9 -8 1 294.69 353.81 49.48 o 10 -8 1 101.60 131.92 49.57 o 11 -8 1 75.83 84.12 52.00 o -7 -7 1 218.81 145.15 54.23 o -6 -7 1 2.31 38.43 53.30 o -5 -7 1 22.69 52.93 28.99 o -4 -7 1 804.56 862.74 31.69 o -3 -7 1 269.66 238.62 32.03 o -2 -7 1 3622.63 3370.79 50.82 o -1 -7 1 6711.33 6283.65 38.94 o 0 -7 1 1476.00 1450.16 38.46 o 1 -7 1 1612.68 1551.65 71.71 o 2 -7 1 6192.13 5962.98 151.09 o 3 -7 1 8452.08 7990.34 291.03 o 4 -7 1 5854.64 5817.59 189.15 o 5 -7 1 4733.34 4331.58 219.20 o 6 -7 1 889.31 993.37 58.96 o 7 -7 1 207.48 187.93 50.78 o 8 -7 1 981.79 990.84 70.55 o 9 -7 1 1479.52 1520.12 52.49 o 10 -7 1 179.35 113.70 92.02 o 11 -7 1 60.47 11.76 67.30 o -8 -6 1 80.31 125.73 43.89 o -7 -6 1 0.81 53.51 29.69 o -6 -6 1 21.37 52.48 52.29 o -5 -6 1 109.78 95.81 30.00 o -4 -6 1 886.78 867.15 37.82 o -3 -6 1 2216.50 2182.08 116.03 o -2 -6 1 1127.51 1096.33 45.72 o -1 -6 1 12306.01 11627.10 295.29 o 0 -6 1 16138.58 15503.90 467.18 o 1 -6 1 2413.02 2223.17 182.07 o 2 -6 1 2097.95 2191.66 55.13 o 3 -6 1 2882.21 2987.11 54.72 o 4 -6 1 17223.65 16238.86 503.59 o 5 -6 1 1873.18 1892.59 92.49 o 6 -6 1 2370.28 2612.99 127.50 o 7 -6 1 13.13 77.13 47.21 o 8 -6 1 915.27 1026.12 46.91 o 9 -6 1 76.89 274.36 153.12 o 10 -6 1 233.66 213.14 44.91 o 11 -6 1 194.10 133.74 50.72 o -8 -5 1 50.77 104.06 32.06 o -7 -5 1 84.05 93.85 27.91 o -6 -5 1 1183.83 1153.02 29.05 o -5 -5 1 5663.31 5525.88 96.68 o -4 -5 1 2214.58 2277.13 40.80 o -3 -5 1 282.89 322.55 33.06 o -2 -5 1 3194.02 3157.73 72.97 o -1 -5 1 16573.31 15553.14 468.27 o 0 -5 1 6945.99 6670.62 47.51 o 1 -5 1 2924.80 2857.41 52.19 o 2 -5 1 1912.42 1898.91 60.50 o 3 -5 1 4480.27 4585.96 109.73 o 4 -5 1 117.58 225.74 89.16 o 5 -5 1 3749.63 4116.63 170.27 o 6 -5 1 2529.05 2621.36 71.87 o 7 -5 1 1230.69 1185.83 44.87 o 8 -5 1 1212.78 1120.40 43.29 o 9 -5 1 433.51 414.99 39.54 o 10 -5 1 195.72 194.78 39.24 o 11 -5 1 352.97 347.17 43.62 o -9 -4 1 147.06 178.98 29.99 o -8 -4 1 52.64 108.87 28.04 o -7 -4 1 412.86 416.25 28.67 o -6 -4 1 3963.50 4198.28 80.97 o -5 -4 1 302.59 393.33 29.16 o -4 -4 1 171.57 207.72 28.83 o -3 -4 1 11.72 95.64 45.75 o -2 -4 1 947.07 902.00 32.62 o -1 -4 1 1166.30 1293.70 42.49 o 0 -4 1 347.92 339.04 45.38 o 2 -4 1 7144.99 7501.97 90.45 o 3 -4 1 21527.86 21707.29 599.25 o 4 -4 1 565.50 636.60 78.00 o 5 -4 1 79.75 133.45 39.74 o 6 -4 1 6573.63 6335.68 147.73 o 7 -4 1 11449.05 11006.33 280.96 o 8 -4 1 953.53 985.39 47.51 o 9 -4 1 57.69 103.24 44.21 o 10 -4 1 214.68 247.35 47.71 o 11 -4 1 244.85 172.33 50.61 o -9 -3 1 10.57 28.57 30.61 o -8 -3 1 34.49 80.33 27.61 o -7 -3 1 64.20 98.19 45.12 o -6 -3 1 397.11 444.36 29.20 o -5 -3 1 491.50 514.79 53.06 o -4 -3 1 139.27 125.50 28.77 o -3 -3 1 9046.09 9166.80 239.38 o -2 -3 1 38518.35 44008.34 5120.56 o -1 -3 1 10395.74 10697.19 179.37 o 0 -3 1 4841.68 5100.69 64.25 o 1 -3 1 32761.28 34478.72 627.67 o 2 -3 1 83453.05 85822.00 1272.03 o 3 -3 1 14736.11 15942.74 495.04 o 4 -3 1 219.74 297.18 64.80 o 5 -3 1 2347.40 2575.84 54.98 o 6 -3 1 8779.73 8851.53 293.58 o 7 -3 1 1294.11 1336.08 53.76 o 8 -3 1 81.75 102.61 51.45 o 9 -3 1 152.69 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