# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' zsnew03 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 295.66 _exptl_crystal_F_000 1220.00 _reflns_d_resolution_high 0.8107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.1347 _cell_length_b 14.0808 _cell_length_c 19.8975 _cell_angle_alpha 69.485 _cell_angle_beta 77.798 _cell_angle_gamma 87.516 _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 26614.96 28198.85 598.16 o 3 0 0 27526.00 27914.62 414.27 o 4 0 0 15197.43 15359.29 365.84 o 5 0 0 4367.04 4173.38 74.98 o 6 0 0 333.99 340.05 20.06 o 7 0 0 8402.61 8104.64 138.31 o 8 0 0 6245.30 6002.52 110.13 o 9 0 0 46.29 30.83 26.26 o 10 0 0 2016.99 1857.43 54.05 o 11 0 0 1639.16 1650.09 52.84 o 12 0 0 1890.75 2044.43 83.23 o -12 1 0 48.96 61.99 21.75 o -11 1 0 636.01 628.22 42.28 o -10 1 0 1384.74 1514.04 58.30 o -9 1 0 4217.16 4102.28 84.20 o -8 1 0 1061.80 978.15 36.94 o -7 1 0 5456.13 5437.51 98.22 o -6 1 0 1988.42 1904.42 44.21 o -5 1 0 1347.22 1236.99 36.49 o -4 1 0 1363.75 1379.93 51.55 o -3 1 0 16967.48 18927.46 469.98 o -2 1 0 6659.05 6553.03 145.98 o -1 1 0 2793.86 2954.29 66.76 o 1 1 0 25725.50 28614.53 682.72 o 3 1 0 3800.83 3738.43 64.46 o 4 1 0 3368.10 3482.42 64.09 o 5 1 0 11999.58 12326.27 194.92 o 6 1 0 8672.42 8655.01 144.50 o 7 1 0 861.46 1053.01 47.18 o 8 1 0 5562.62 5463.26 131.29 o 9 1 0 2575.47 2641.70 65.01 o 10 1 0 8.73 2.88 32.49 o 11 1 0 84.54 77.49 22.37 o 12 1 0 1923.21 1966.53 60.76 o -12 2 0 3028.95 3108.95 71.25 o -11 2 0 629.13 647.63 35.18 o -10 2 0 636.66 644.29 64.53 o -9 2 0 2692.77 2641.89 61.16 o -8 2 0 6466.27 6211.08 110.89 o -7 2 0 570.05 559.42 26.73 o -6 2 0 8717.00 8303.19 115.88 o -5 2 0 7355.21 7460.78 103.16 o -4 2 0 7432.13 7852.10 105.54 o -3 2 0 17522.53 17587.58 232.09 o -2 2 0 8676.36 8974.90 114.77 o -1 2 0 24852.13 24907.20 526.95 o 0 2 0 13083.74 13171.82 256.35 o 1 2 0 4147.96 3791.98 135.30 o 2 2 0 34569.99 37129.57 668.03 o 3 2 0 8879.07 8866.51 139.99 o 4 2 0 409.12 272.47 12.93 o 5 2 0 4679.00 4700.95 94.82 o 6 2 0 14607.91 14923.28 192.03 o 7 2 0 2722.55 2838.57 64.13 o 8 2 0 1423.80 1271.96 43.40 o 9 2 0 5675.12 5596.49 110.26 o 10 2 0 2222.86 2242.93 76.55 o 11 2 0 125.53 102.32 24.52 o 12 2 0 443.32 370.29 39.17 o -12 3 0 2533.07 2792.29 121.06 o -11 3 0 5947.55 6128.21 150.43 o -10 3 0 397.84 372.59 24.04 o -9 3 0 219.31 238.95 20.25 o -8 3 0 6010.40 6122.19 151.76 o -7 3 0 6989.74 6886.31 100.82 o -6 3 0 619.29 567.77 32.91 o -5 3 0 4399.06 4620.35 68.16 o -4 3 0 18710.57 18757.07 239.25 o -3 3 0 5074.48 4997.34 68.79 o -2 3 0 1423.06 1282.18 25.35 o -1 3 0 1478.58 1487.79 27.88 o 0 3 0 71267.80 69057.73 907.65 o 1 3 0 16648.04 16892.66 293.93 o 2 3 0 17957.79 17970.71 181.35 o 3 3 0 35238.35 36029.91 389.95 o 4 3 0 18400.83 17328.19 193.92 o 5 3 0 582.61 561.27 20.50 o 6 3 0 4065.03 4026.50 64.24 o 7 3 0 3522.17 3437.11 181.14 o 8 3 0 1930.48 1959.77 68.98 o 9 3 0 201.64 161.23 23.54 o 10 3 0 1628.30 1628.08 88.12 o 11 3 0 1208.16 1166.94 61.42 o -11 4 0 3840.32 4113.22 145.09 o -10 4 0 2408.06 2513.93 57.86 o -9 4 0 87.63 73.39 14.96 o -8 4 0 162.48 148.10 15.82 o -7 4 0 1527.48 1546.50 41.45 o -6 4 0 3840.57 3723.95 67.20 o -5 4 0 2104.16 2109.48 38.16 o -4 4 0 8994.19 8486.30 113.91 o -3 4 0 923.53 748.13 30.32 o -2 4 0 9238.40 9382.02 122.30 o -1 4 0 5883.60 6241.27 84.76 o 0 4 0 313.27 355.04 11.28 o 1 4 0 87415.70 88373.41 977.19 o 2 4 0 26973.03 27566.71 312.62 o 3 4 0 9758.17 10820.47 111.79 o 4 4 0 10980.25 10891.07 140.81 o 5 4 0 9564.27 9513.95 114.61 o 6 4 0 476.54 532.89 23.44 o 7 4 0 210.00 219.95 23.50 o 8 4 0 2572.00 2695.67 58.06 o 9 4 0 2496.51 2426.54 201.17 o 10 4 0 14.91 -1.78 25.81 o 11 4 0 1820.90 1661.84 74.77 o -11 5 0 0.05 24.03 40.06 o -10 5 0 1632.43 1555.03 82.78 o -9 5 0 1223.61 1211.23 31.95 o -8 5 0 2538.46 2482.12 47.20 o -7 5 0 619.34 636.90 23.10 o -6 5 0 5916.01 5571.38 90.67 o -5 5 0 14166.86 13825.04 181.79 o -4 5 0 47.95 112.15 9.15 o -3 5 0 7232.74 6838.34 96.62 o -2 5 0 7991.00 7981.07 106.70 o -1 5 0 14422.67 14717.01 191.81 o 0 5 0 64.92 85.48 7.37 o 1 5 0 18991.65 19340.92 196.69 o 2 5 0 80833.09 83700.63 818.18 o 3 5 0 2751.41 2775.78 34.41 o 4 5 0 2267.76 2413.61 34.76 o 5 5 0 3389.07 3192.33 43.79 o 6 5 0 11285.89 11208.72 157.09 o 7 5 0 4100.37 4153.16 92.55 o 8 5 0 835.41 699.63 50.74 o 9 5 0 6102.66 5672.70 156.66 o 10 5 0 1813.42 1720.59 77.44 o 11 5 0 7.56 4.45 30.26 o -11 6 0 1231.55 1314.70 78.33 o -10 6 0 236.13 205.62 31.86 o -9 6 0 1043.54 1115.46 51.05 o -8 6 0 6802.73 6886.72 101.21 o -7 6 0 7376.01 7255.49 180.05 o -6 6 0 390.04 394.16 27.31 o -5 6 0 10986.65 10863.38 145.80 o -4 6 0 10090.92 10040.07 134.51 o -3 6 0 162.07 136.71 9.96 o -2 6 0 2085.82 2065.05 35.60 o -1 6 0 6625.12 6399.15 90.56 o 0 6 0 11075.57 10884.79 148.26 o 1 6 0 5698.58 5733.03 66.22 o 2 6 0 3697.19 3371.65 44.13 o 3 6 0 10963.18 10920.63 115.87 o 4 6 0 2594.11 2593.02 40.40 o 5 6 0 2.35 10.70 9.15 o 6 6 0 2350.49 2387.50 43.82 o 7 6 0 6083.48 5744.80 156.66 o 8 6 0 1678.93 1729.49 74.77 o 9 6 0 816.59 823.36 57.86 o 10 6 0 2737.18 2656.10 98.80 o 11 6 0 885.41 774.40 60.53 o -11 7 0 2648.39 2750.74 85.45 o -10 7 0 1973.92 1995.66 69.07 o -9 7 0 1129.22 1194.34 51.96 o -8 7 0 1153.18 1128.84 47.04 o -7 7 0 3448.72 3270.08 78.56 o -6 7 0 2548.69 2597.95 46.10 o -5 7 0 15.87 19.31 11.18 o -4 7 0 4252.93 3854.71 59.85 o -3 7 0 3169.04 3226.55 59.40 o -2 7 0 1903.08 2013.19 48.41 o -1 7 0 599.39 557.94 19.28 o 0 7 0 10203.05 10024.39 126.94 o 1 7 0 20695.34 20554.31 211.84 o 2 7 0 2532.75 2660.40 43.72 o 3 7 0 10149.68 10211.24 123.59 o 4 7 0 21409.17 22416.09 227.52 o 5 7 0 7716.78 7742.53 190.48 o 6 7 0 26.48 38.57 16.33 o 7 7 0 2943.84 2993.46 104.14 o 8 7 0 5289.92 5135.96 151.32 o 9 7 0 1016.31 944.41 63.20 o 10 7 0 372.28 301.75 42.73 o -10 8 0 3650.31 3636.43 176.69 o -9 8 0 3287.49 3491.09 168.68 o -8 8 0 186.08 205.65 28.61 o -7 8 0 720.82 720.35 38.88 o -6 8 0 3369.32 3403.19 56.40 o -5 8 0 3737.73 3705.33 59.64 o -4 8 0 577.11 564.16 22.70 o -3 8 0 2839.58 2658.88 46.27 o -2 8 0 4597.97 4463.20 79.72 o -1 8 0 2281.41 2238.00 42.71 o 0 8 0 329.86 354.82 17.05 o 1 8 0 7735.12 7724.98 98.47 o 2 8 0 11240.85 11878.18 214.30 o 3 8 0 1287.84 1303.77 40.16 o 4 8 0 1408.77 1539.76 41.30 o 5 8 0 7923.22 8297.95 145.82 o 6 8 0 7101.66 6880.51 127.54 o 7 8 0 677.49 732.81 56.52 o 8 8 0 2458.49 2372.16 97.02 o 9 8 0 3433.22 3426.05 121.06 o 10 8 0 858.61 880.32 66.76 o -10 9 0 67.76 90.83 79.22 o -9 9 0 1850.87 1939.91 65.19 o -8 9 0 2021.11 1886.82 63.52 o -7 9 0 1167.96 1159.93 47.68 o -6 9 0 39.33 83.21 24.48 o -5 9 0 2660.19 2750.27 55.34 o -4 9 0 3558.63 3592.31 69.91 o -3 9 0 10.72 21.42 10.29 o -2 9 0 7099.97 6853.78 116.46 o -1 9 0 3812.78 3639.70 70.84 o 0 9 0 3303.94 3353.29 67.91 o 1 9 0 69.09 63.92 17.80 o 2 9 0 5991.92 5749.02 105.81 o 3 9 0 7746.06 7865.95 186.92 o 4 9 0 2618.17 2748.94 54.68 o 5 9 0 1126.42 1177.36 44.21 o 6 9 0 7914.94 7978.37 162.45 o 7 9 0 3274.84 3210.85 78.67 o 8 9 0 34.83 40.95 32.93 o 9 9 0 772.11 784.19 66.76 o -9 10 0 170.93 227.52 34.41 o -8 10 0 679.32 648.92 92.57 o -7 10 0 2118.23 2115.69 64.79 o -6 10 0 1922.87 1914.04 60.07 o -5 10 0 369.03 374.82 18.89 o -4 10 0 3640.08 3470.45 59.12 o -3 10 0 8626.82 8474.43 121.56 o -2 10 0 138.16 167.20 30.71 o -1 10 0 2779.66 2635.74 57.72 o 0 10 0 1375.06 1338.08 39.34 o 1 10 0 2808.06 2817.33 84.12 o 2 10 0 12.61 23.04 15.31 o 3 10 0 5582.65 5623.75 143.31 o 4 10 0 8251.89 8294.09 201.17 o 5 10 0 1549.50 1401.93 64.98 o 6 10 0 1319.72 1338.43 51.05 o 7 10 0 2665.41 2729.63 73.62 o 8 10 0 2581.35 2612.49 110.37 o 9 10 0 570.43 632.87 62.31 o -9 11 0 1212.82 1164.78 56.38 o -8 11 0 10.11 11.89 25.52 o -7 11 0 600.15 631.21 42.98 o -6 11 0 6735.13 6739.51 230.10 o -5 11 0 3016.62 3106.64 159.78 o -4 11 0 7.69 13.07 11.94 o -3 11 0 4819.44 4611.99 75.66 o -2 11 0 3538.00 3501.68 71.21 o -1 11 0 731.10 703.21 81.00 o 0 11 0 58.47 64.08 24.48 o 1 11 0 2931.74 2936.64 66.70 o 2 11 0 9680.69 9756.40 169.15 o 3 11 0 122.57 151.32 27.59 o 4 11 0 4161.27 3893.36 113.93 o 5 11 0 5916.52 5901.46 157.55 o 6 11 0 1213.17 1216.79 65.87 o 7 11 0 183.35 179.80 36.49 o 8 11 0 892.52 1029.86 77.44 o -8 12 0 1131.47 1164.20 56.38 o -7 12 0 162.77 222.25 33.25 o -6 12 0 650.54 671.15 44.06 o -5 12 0 3988.82 4005.57 97.88 o -4 12 0 665.70 723.64 26.05 o -3 12 0 164.36 178.76 17.16 o -2 12 0 2913.08 2977.46 65.43 o -1 12 0 400.24 372.50 25.03 o 0 12 0 31.39 34.37 16.96 o 1 12 0 1551.66 1581.29 48.54 o 2 12 0 4997.27 5205.38 200.72 o 3 12 0 2974.74 3094.93 97.02 o 4 12 0 15.57 -24.92 24.03 o 5 12 0 1749.47 1918.20 78.33 o 6 12 0 4482.90 4377.59 132.63 o 7 12 0 2466.10 2611.60 99.69 o -7 13 0 1514.12 1679.50 64.80 o -6 13 0 584.14 505.00 51.63 o -5 13 0 396.58 374.48 37.16 o -4 13 0 2649.27 2698.88 51.73 o -3 13 0 2366.88 2532.35 52.27 o -2 13 0 9.02 1.10 15.90 o -1 13 0 796.49 767.44 35.86 o 0 13 0 2094.94 2037.87 55.59 o 1 13 0 3485.39 3369.50 78.33 o 2 13 0 370.08 358.77 29.26 o 3 13 0 4566.95 4518.22 128.18 o 4 13 0 3192.75 3125.19 102.36 o 5 13 0 218.24 229.65 37.38 o 6 13 0 512.08 586.59 51.63 o 7 13 0 3099.73 3037.07 111.26 o -6 14 0 1573.08 1448.71 63.25 o -5 14 0 644.37 632.58 45.96 o -4 14 0 89.57 41.33 60.97 o -3 14 0 1416.76 1434.60 71.69 o -2 14 0 1776.77 1743.06 68.98 o -1 14 0 17.90 27.11 18.73 o 0 14 0 1150.17 1123.51 44.21 o 1 14 0 3496.35 3587.19 81.91 o 2 14 0 592.09 670.26 49.85 o 3 14 0 337.46 283.95 37.38 o 4 14 0 2020.21 1953.80 81.00 o 5 14 0 1357.19 1427.74 72.99 o -5 15 0 1473.71 1553.66 67.13 o -4 15 0 663.56 750.30 52.11 o -3 15 0 240.45 215.61 19.18 o -2 15 0 3061.84 3036.49 62.53 o -1 15 0 1306.70 1320.30 46.72 o 0 15 0 20.80 -20.24 20.35 o 1 15 0 637.46 663.08 39.10 o 2 15 0 614.91 547.42 44.51 o 3 15 0 868.38 877.65 58.75 o 4 15 0 19.99 31.15 31.15 o -2 16 0 103.96 153.96 21.05 o -1 16 0 1489.64 1658.35 53.35 o 0 16 0 818.32 850.77 51.18 o 1 16 0 105.60 97.02 31.15 o -3 -15 1 540.03 584.81 46.29 o -2 -15 1 58.46 41.84 28.48 o -1 -15 1 1263.62 1297.18 48.56 o 0 -15 1 1745.10 1741.71 53.67 o 1 -15 1 206.60 164.23 22.90 o 2 -15 1 329.59 401.41 27.90 o 3 -15 1 2249.93 2298.00 79.58 o 4 -15 1 597.30 576.31 48.33 o -5 -14 1 10.88 15.13 31.15 o -4 -14 1 1670.30 1521.21 71.21 o -3 -14 1 3504.17 3548.00 109.48 o -2 -14 1 935.12 1002.27 56.08 o -1 -14 1 145.50 142.81 23.87 o 0 -14 1 2115.69 2095.63 84.56 o 1 -14 1 1125.52 1261.51 43.14 o 2 -14 1 325.07 377.69 24.24 o 3 -14 1 118.95 134.23 33.07 o 4 -14 1 2996.84 2914.73 87.47 o 5 -14 1 1510.43 1743.37 95.69 o 6 -14 1 16.73 19.43 29.63 o -6 -13 1 1745.77 1867.46 82.78 o -5 -13 1 1053.08 1085.94 63.20 o -4 -13 1 737.41 745.03 53.41 o -3 -13 1 703.89 724.55 50.74 o -2 -13 1 3471.70 3483.69 80.41 o -1 -13 1 1448.07 1458.78 48.10 o 0 -13 1 80.40 76.96 19.40 o 1 -13 1 389.38 422.25 26.55 o 2 -13 1 2172.81 2094.93 58.75 o 3 -13 1 2586.69 2457.05 93.07 o 4 -13 1 31.66 82.16 27.99 o 5 -13 1 4096.28 4111.98 128.18 o 6 -13 1 1267.53 1380.37 59.17 o 7 -13 1 4.12 12.78 27.77 o -7 -12 1 30.65 22.25 33.82 o -6 -12 1 1067.06 1020.07 63.20 o -5 -12 1 2051.27 2100.67 81.89 o -4 -12 1 6088.29 6161.38 162.00 o -3 -12 1 1604.16 1590.64 52.18 o -2 -12 1 1450.63 1398.14 47.26 o -1 -12 1 5733.80 5646.26 108.46 o 0 -12 1 5611.27 5682.85 107.43 o 1 -12 1 19.21 29.21 15.90 o 2 -12 1 1187.74 1057.91 67.20 o 3 -12 1 1182.80 1131.15 31.41 o 4 -12 1 985.60 1066.70 48.74 o 5 -12 1 611.10 589.26 41.24 o 6 -12 1 4260.19 4112.76 104.14 o 7 -12 1 1072.43 1054.48 85.90 o 8 -12 1 107.25 121.39 32.21 o -8 -11 1 2465.99 2518.14 98.80 o -7 -11 1 2573.02 2671.24 99.69 o -6 -11 1 123.42 152.21 33.82 o -5 -11 1 493.33 389.87 39.17 o -4 -11 1 3500.60 3548.00 106.81 o -3 -11 1 11755.16 11487.58 195.96 o -2 -11 1 210.89 248.99 23.30 o -1 -11 1 4023.72 4032.88 82.86 o 0 -11 1 5687.41 5726.50 106.31 o 1 -11 1 2440.35 2339.67 54.54 o 2 -11 1 122.00 99.16 15.77 o 3 -11 1 787.23 803.79 36.08 o 4 -11 1 6788.98 6911.19 139.14 o 5 -11 1 2934.09 2991.09 79.35 o 6 -11 1 1268.22 1266.30 51.53 o 7 -11 1 3541.41 3652.51 92.55 o 8 -11 1 822.05 917.73 50.62 o 9 -11 1 630.72 715.82 84.56 o -9 -10 1 1229.70 1366.33 88.12 o -8 -10 1 5.66 6.06 58.30 o -7 -10 1 1923.14 1940.45 82.78 o -6 -10 1 4136.95 4009.97 121.06 o -5 -10 1 2367.76 2402.42 85.45 o -4 -10 1 588.42 623.97 45.40 o -3 -10 1 2431.75 2544.84 82.78 o -2 -10 1 12196.93 11936.10 198.31 o -1 -10 1 192.37 275.94 25.81 o 0 -10 1 26.88 11.17 13.17 o 1 -10 1 661.28 661.70 28.49 o 2 -10 1 3485.45 3331.56 66.09 o 3 -10 1 976.01 954.21 31.47 o 4 -10 1 1165.13 1037.03 25.17 o 5 -10 1 5086.30 5110.10 234.99 o 6 -10 1 1623.36 1613.04 55.18 o 7 -10 1 40.93 46.55 23.99 o 8 -10 1 1243.42 1271.76 54.30 o 9 -10 1 2526.73 2509.85 78.49 o -9 -9 1 1403.85 1378.79 83.67 o -8 -9 1 2772.83 2490.54 105.03 o -7 -9 1 272.21 271.34 36.05 o -6 -9 1 4504.63 4661.99 98.43 o -5 -9 1 7239.43 6890.38 174.46 o -4 -9 1 1810.93 1888.82 69.43 o -3 -9 1 779.73 655.12 41.84 o -2 -9 1 4910.92 4716.88 118.39 o -1 -9 1 7430.00 7366.26 156.66 o 0 -9 1 787.62 810.72 29.94 o 1 -9 1 14.82 21.54 11.85 o 2 -9 1 3200.08 3127.96 67.65 o 3 -9 1 6071.20 5757.98 85.57 o 4 -9 1 997.49 985.00 27.36 o 5 -9 1 614.78 627.86 48.96 o 6 -9 1 2093.44 2275.08 63.50 o 7 -9 1 674.88 727.80 43.17 o 8 -9 1 347.55 282.96 30.93 o 9 -9 1 1667.82 1627.68 61.80 o 10 -9 1 3334.27 3382.54 104.59 o -10 -8 1 973.60 1046.78 73.88 o -9 -8 1 187.42 161.11 39.17 o -8 -8 1 4958.21 5092.35 157.55 o -7 -8 1 5991.91 6000.61 118.20 o -6 -8 1 264.23 294.14 31.15 o -5 -8 1 4163.91 4215.02 87.42 o -4 -8 1 11900.95 12034.33 199.72 o -3 -8 1 6488.03 6075.93 148.65 o -2 -8 1 708.50 658.38 28.86 o -1 -8 1 7432.06 7340.71 125.31 o 0 -8 1 23042.29 22934.02 350.49 o 1 -8 1 6848.64 6368.99 107.71 o 2 -8 1 138.57 131.87 12.66 o 3 -8 1 4078.77 3898.87 60.85 o 4 -8 1 6531.93 6429.80 91.57 o 5 -8 1 1403.60 1382.80 45.31 o 6 -8 1 487.94 530.59 38.72 o 7 -8 1 4515.31 4297.34 209.62 o 8 -8 1 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