# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' s in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 220.74 _exptl_crystal_F_000 749.00 _reflns_d_resolution_high 0.8346 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.0413 _cell_length_b 8.3538 _cell_length_c 17.8755 _cell_angle_alpha 95.546 _cell_angle_beta 96.886 _cell_angle_gamma 97.177 _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 17368.45 17931.09 322.39 o 2 0 0 19080.66 19337.41 355.88 o 3 0 0 8602.75 8988.16 190.63 o 4 0 0 10.99 25.93 11.10 o 5 0 0 1061.65 1121.24 46.89 o 6 0 0 312.15 258.69 49.55 o 7 0 0 2565.85 2759.02 147.07 o -8 1 0 5278.10 5129.74 222.01 o -7 1 0 2270.61 2490.50 138.33 o -6 1 0 2060.25 2070.19 73.80 o -5 1 0 13194.75 13781.52 310.94 o -4 1 0 9.95 42.04 18.71 o -3 1 0 10978.71 10981.95 234.83 o -2 1 0 2903.29 3090.93 84.12 o -1 1 0 3447.28 3466.30 81.66 o 0 1 0 2955.27 2987.44 39.22 o 1 1 0 12007.25 13008.88 263.61 o 2 1 0 36617.68 38013.47 493.15 o 3 1 0 5593.95 5732.17 98.02 o 4 1 0 6660.50 6933.78 137.33 o 5 1 0 4986.50 5157.69 176.93 o 6 1 0 202.25 260.46 51.17 o 7 1 0 4459.79 4369.13 190.53 o -8 2 0 1286.91 1128.03 107.74 o -6 2 0 7543.26 7336.94 212.49 o -5 2 0 1986.08 2004.24 93.35 o -4 2 0 2338.28 2304.92 94.09 o -3 2 0 8046.33 8480.45 201.98 o -2 2 0 22524.38 24142.17 461.36 o -1 2 0 22942.44 23032.91 303.62 o 0 2 0 10745.79 10762.26 127.50 o 1 2 0 101.27 88.26 18.74 o 2 2 0 1229.33 1097.68 30.50 o 3 2 0 5327.43 5501.24 120.95 o 4 2 0 10825.43 10710.04 276.13 o 5 2 0 1391.84 1322.79 83.92 o 6 2 0 4615.73 4699.71 183.17 o -7 3 0 99.74 69.63 32.41 o -6 3 0 1709.76 1893.51 101.95 o -5 3 0 348.44 318.41 44.69 o -4 3 0 4915.73 4876.09 109.23 o -3 3 0 1152.31 1118.55 62.32 o -2 3 0 14054.71 14523.03 326.71 o -1 3 0 13158.35 12679.23 271.31 o 0 3 0 2864.46 2869.27 50.66 o 1 3 0 19769.79 19599.67 228.88 o 2 3 0 11661.58 11860.52 179.93 o 3 3 0 517.27 526.96 50.04 o 4 3 0 4454.85 4161.26 151.84 o 5 3 0 467.93 475.89 58.00 o 6 3 0 4139.65 3922.70 168.19 o 7 3 0 165.98 132.49 47.68 o -8 4 0 128.99 57.41 39.43 o -7 4 0 6679.69 6762.15 237.09 o -6 4 0 2529.03 2676.61 130.97 o -5 4 0 1118.03 1050.15 74.84 o -4 4 0 1535.27 1357.70 79.16 o -3 4 0 518.18 575.43 50.63 o -2 4 0 7742.23 7342.23 291.96 o -1 4 0 2839.38 2718.70 56.49 o 0 4 0 2272.69 2212.63 66.59 o 1 4 0 304.77 429.16 21.83 o 2 4 0 3301.97 3310.79 64.94 o 3 4 0 7866.39 7709.58 161.81 o 4 4 0 4570.43 4309.66 118.39 o 5 4 0 4342.03 3864.47 154.12 o 6 4 0 7846.13 7133.25 267.98 o 7 4 0 5.99 19.50 32.56 o -7 5 0 452.93 565.42 77.00 o -6 5 0 1323.05 1312.97 97.33 o -5 5 0 5662.93 5966.92 206.79 o -4 5 0 1912.69 1936.03 102.49 o -3 5 0 2687.10 2704.41 84.69 o -2 5 0 8428.09 7743.56 154.38 o -1 5 0 964.06 1064.07 47.47 o 0 5 0 9489.38 9156.72 173.57 o 1 5 0 10128.58 10314.28 147.95 o 2 5 0 101.01 90.22 21.67 o 3 5 0 3788.88 3820.01 110.13 o 4 5 0 508.19 457.87 45.22 o 5 5 0 4845.43 4534.59 135.84 o 6 5 0 975.01 946.73 102.19 o -7 6 0 1063.38 1145.96 106.56 o -6 6 0 99.88 40.76 30.35 o -5 6 0 384.45 476.29 65.95 o -4 6 0 251.49 200.65 41.64 o -3 6 0 8089.19 8223.82 176.36 o -2 6 0 3903.05 3698.52 103.14 o -1 6 0 8488.72 8163.11 164.17 o 0 6 0 8648.18 8842.39 138.77 o 1 6 0 14.70 -1.07 12.53 o 2 6 0 6942.48 7049.62 161.16 o 3 6 0 7073.67 7256.74 171.92 o 4 6 0 546.87 485.68 49.41 o 5 6 0 817.16 847.04 96.40 o -6 7 0 2145.26 2089.59 134.45 o -5 7 0 4464.41 3802.98 174.38 o -4 7 0 53.69 44.83 28.43 o -3 7 0 2754.62 2777.24 218.87 o -2 7 0 227.58 253.88 33.89 o -1 7 0 2618.84 2467.82 84.61 o 0 7 0 134.20 116.44 25.26 o 1 7 0 27.83 32.85 33.25 o 2 7 0 2169.29 2206.83 87.26 o 3 7 0 985.64 973.28 128.66 o 4 7 0 7088.94 7888.86 284.97 o 5 7 0 2804.94 3038.48 177.23 o -5 8 0 17.61 12.42 28.87 o -4 8 0 3017.51 2648.87 141.18 o -3 8 0 7482.60 7100.55 177.01 o -2 8 0 177.73 115.26 27.92 o -1 8 0 6417.03 6289.67 155.82 o 0 8 0 313.68 272.79 58.00 o 1 8 0 3710.92 3823.80 179.83 o 2 8 0 923.09 1068.76 100.87 o 3 8 0 411.34 501.13 81.57 o 4 8 0 1163.53 1138.25 114.71 o -4 9 0 1362.42 1369.00 113.88 o -3 9 0 106.83 88.12 29.35 o -2 9 0 5015.57 5021.39 147.58 o -1 9 0 1550.02 1442.86 117.22 o 0 9 0 262.41 211.65 59.17 o 1 9 0 4604.28 4481.53 206.15 o 2 9 0 100.34 52.54 49.75 o -2 -9 1 1443.21 1507.92 120.07 o -1 -9 1 339.84 291.69 64.04 o 0 -9 1 7165.91 7156.58 267.39 o 1 -9 1 825.41 873.32 63.40 o 2 -9 1 1650.74 1720.47 163.62 o 3 -9 1 3444.78 3357.66 123.03 o 4 -9 1 105.97 101.41 40.41 o -4 -8 1 61.34 85.25 50.68 o -3 -8 1 3678.53 4033.24 195.25 o -2 -8 1 5803.60 5979.73 232.08 o -1 -8 1 287.35 305.30 61.63 o 0 -8 1 1332.46 1402.15 105.14 o 1 -8 1 138.08 109.75 26.61 o 2 -8 1 2184.14 2194.81 118.37 o 3 -8 1 493.57 579.92 61.60 o 4 -8 1 1454.18 1559.43 110.39 o 5 -8 1 1783.44 1754.63 121.29 o -5 -7 1 2088.86 2078.40 145.85 o -4 -7 1 587.07 589.48 84.12 o -3 -7 1 3563.43 3803.52 164.11 o -2 -7 1 29.47 30.77 22.13 o -1 -7 1 13229.48 13337.12 380.16 o 0 -7 1 6166.19 6250.18 143.19 o 1 -7 1 92.13 77.81 22.56 o 2 -7 1 3546.04 3340.73 103.29 o 3 -7 1 678.45 582.41 49.51 o 4 -7 1 229.39 188.37 44.54 o 5 -7 1 888.92 786.49 84.32 o 6 -7 1 403.67 345.61 64.97 o -5 -6 1 307.31 434.79 74.74 o -4 -6 1 833.88 887.67 92.86 o -3 -6 1 5897.78 5952.84 202.66 o -2 -6 1 1319.80 1395.35 65.02 o -1 -6 1 1790.72 1753.63 53.30 o 0 -6 1 2173.60 2166.08 59.27 o 1 -6 1 11704.86 11549.86 264.77 o 2 -6 1 4454.93 4365.69 139.54 o 3 -6 1 883.18 881.24 66.10 o 4 -6 1 7316.96 7503.22 238.22 o 5 -6 1 1078.41 1007.62 88.44 o 6 -6 1 1578.95 1801.04 118.94 o 7 -6 1 2195.48 2229.01 141.23 o -6 -5 1 2868.89 2875.25 167.99 o -5 -5 1 358.15 394.57 68.36 o -4 -5 1 3870.15 4094.41 120.14 o -3 -5 1 1062.40 1072.70 88.91 o -2 -5 1 8888.90 8879.83 177.57 o -1 -5 1 9284.16 9125.57 135.90 o 0 -5 1 1430.17 1534.10 53.29 o 1 -5 1 3651.15 3662.67 78.62 o 2 -5 1 0.24 7.47 11.56 o 3 -5 1 6509.61 6016.86 187.39 o 4 -5 1 6773.53 6697.18 211.06 o 5 -5 1 1986.50 2027.52 112.36 o 6 -5 1 4548.92 4463.95 182.78 o 7 -5 1 240.80 367.02 66.25 o -7 -4 1 895.88 739.94 96.89 o -6 -4 1 21.27 16.75 32.36 o -5 -4 1 880.13 884.75 56.30 o -4 -4 1 5548.89 5308.79 133.03 o -3 -4 1 1098.05 1131.23 53.10 o -2 -4 1 15964.68 16704.08 212.42 o -1 -4 1 1907.95 1985.84 46.78 o 0 -4 1 22499.55 21924.90 314.42 o 1 -4 1 23928.71 22914.47 274.12 o 2 -4 1 400.94 430.83 30.47 o 3 -4 1 2417.31 2417.48 101.90 o 4 -4 1 43.92 55.54 24.11 o 5 -4 1 1950.14 1787.63 99.10 o 6 -4 1 2603.00 2797.76 133.28 o 7 -4 1 240.82 275.15 55.05 o 8 -4 1 1655.73 1935.84 125.42 o -7 -3 1 3558.21 3169.65 173.79 o -6 -3 1 79.16 44.79 31.72 o -5 -3 1 4812.11 4733.99 125.54 o -4 -3 1 1303.00 1232.49 55.76 o -3 -3 1 8333.54 8535.70 207.40 o -2 -3 1 1816.37 1647.22 40.22 o -1 -3 1 470.48 514.23 21.21 o 0 -3 1 197.34 175.20 14.20 o 1 -3 1 523.26 513.12 26.01 o 2 -3 1 15620.60 16587.53 346.40 o 3 -3 1 17549.67 17891.07 379.84 o 4 -3 1 1011.66 1052.46 65.02 o 5 -3 1 8039.15 8466.21 235.47 o 6 -3 1 967.35 928.76 73.51 o 7 -3 1 1889.19 1865.12 108.82 o -7 -2 1 184.07 159.06 47.14 o -6 -2 1 4474.24 4442.69 172.32 o -5 -2 1 12686.35 12687.62 323.27 o -4 -2 1 925.90 879.11 60.01 o -3 -2 1 25032.81 25688.82 349.60 o -2 -2 1 20312.27 20963.50 240.46 o -1 -2 1 4628.09 4660.98 67.03 o 0 -2 1 9835.29 9635.59 142.12 o 1 -2 1 1353.04 1424.33 38.24 o 2 -2 1 5188.04 5083.24 131.21 o 3 -2 1 424.99 414.90 36.54 o 4 -2 1 13256.47 13791.25 307.75 o 5 -2 1 5438.59 5668.25 170.99 o 6 -2 1 785.78 768.82 64.13 o 8 -2 1 344.42 324.84 71.40 o -6 -1 1 1029.10 1120.22 82.55 o -5 -1 1 107.33 131.70 32.02 o -4 -1 1 14905.28 15267.79 229.79 o -3 -1 1 16727.74 17310.34 245.42 o -2 -1 1 8912.01 9994.82 145.39 o -1 -1 1 30792.39 31386.34 337.64 o 0 -1 1 9729.72 10174.26 115.53 o 1 -1 1 22715.58 23658.02 430.03 o 2 -1 1 10800.74 10704.96 154.29 o 3 -1 1 1279.90 1293.77 55.93 o 4 -1 1 3470.44 3554.47 77.92 o 5 -1 1 394.98 430.08 41.30 o 6 -1 1 3612.95 3757.65 161.46 o 7 -1 1 2035.22 1915.51 124.04 o 8 -1 1 526.25 403.07 75.72 o -7 0 1 599.20 640.45 75.53 o -6 0 1 4867.30 5072.53 184.30 o -5 0 1 1973.69 1984.18 79.09 o -4 0 1 1133.96 1089.53 70.25 o -3 0 1 318.26 412.64 29.91 o -2 0 1 22555.62 24775.01 452.42 o -1 0 1 5728.51 5512.43 111.18 o 1 0 1 14666.49 15571.10 207.65 o 2 0 1 1089.89 1104.07 38.21 o 3 0 1 8221.25 8429.47 137.19 o 4 0 1 20408.35 21109.58 307.47 o 5 0 1 440.10 467.37 31.02 o 6 0 1 2473.50 2437.76 127.92 o 7 0 1 1541.60 1590.96 114.47 o -7 1 1 3186.01 2946.41 147.32 o -6 1 1 1294.40 1361.29 79.70 o -5 1 1 6667.62 6814.30 185.67 o -4 1 1 30195.49 30826.97 591.00 o -3 1 1 2184.71 2168.41 76.70 o -2 1 1 1199.82 1564.49 55.49 o -1 1 1 17913.07 17811.02 238.57 o 0 1 1 9072.09 8698.15 157.17 o 1 1 1 12310.81 12510.15 261.79 o 2 1 1 115.29 106.31 8.40 o 3 1 1 5477.13 5684.03 97.10 o 4 1 1 220.14 219.34 19.27 o 5 1 1 1461.60 1426.75 89.03 o 6 1 1 4850.45 4850.08 190.09 o 7 1 1 6.04 59.86 41.45 o -8 2 1 531.33 423.15 73.51 o -7 2 1 1906.27 1983.32 92.49 o -6 2 1 464.51 516.11 57.55 o -5 2 1 3546.36 3657.42 132.39 o -4 2 1 2686.65 2715.16 101.65 o -3 2 1 17514.02 17407.52 358.58 o -2 2 1 12653.24 12071.01 183.99 o -1 2 1 807.26 824.64 36.36 o 0 2 1 3626.23 3867.77 55.27 o 1 2 1 254.19 242.35 12.43 o 2 2 1 2447.98 2303.16 87.66 o 3 2 1 16309.42 16652.04 235.13 o 4 2 1 471.38 372.82 46.65 o 5 2 1 713.63 783.65 70.91 o 6 2 1 511.83 451.34 65.21 o 7 2 1 3194.21 2890.92 156.90 o -7 3 1 1264.89 1271.08 90.85 o -6 3 1 905.05 952.48 75.67 o -5 3 1 7917.93 8465.91 238.02 o -4 3 1 70.81 101.16 28.78 o -3 3 1 548.15 761.79 51.91 o -2 3 1 4820.35 4598.38 94.83 o -1 3 1 1748.15 1745.56 37.30 o 0 3 1 3082.75 2950.35 61.30 o 1 3 1 49.42 141.21 25.34 o 2 3 1 9978.39 9812.23 150.32 o 3 3 1 1176.95 1114.67 71.11 o 4 3 1 5584.31 5572.93 186.80 o 5 3 1 14151.82 13880.18 365.75 o 6 3 1 217.71 264.10 57.45 o -8 4 1 511.08 530.25 77.93 o -7 4 1 25.35 55.05 31.08 o -6 4 1 2901.26 3069.57 140.40 o -5 4 1 3570.83 3548.63 101.00 o -4 4 1 2497.45 2564.45 112.11 o -3 4 1 21190.34 20707.35 320.34 o -2 4 1 14512.82 14446.98 324.52 o -1 4 1 1363.30 1252.01 35.55 o 0 4 1 5416.21 5498.30 100.32 o 1 4 1 1336.72 1298.96 35.86 o 2 4 1 7960.94 8142.66 198.24 o 3 4 1 62.48 70.55 20.46 o 4 4 1 3121.34 3230.44 141.48 o 5 4 1 1658.41 1684.17 107.89 o 6 4 1 2038.57 2043.48 133.52 o 7 4 1 3260.26 3044.77 176.05 o -7 5 1 117.09 124.88 45.08 o -6 5 1 2852.86 2821.23 140.94 o -5 5 1 7.64 16.45 21.02 o -4 5 1 966.74 887.75 68.36 o -3 5 1 54.60 64.36 18.01 o -2 5 1 11109.54 10735.61 194.62 o -1 5 1 20050.74 19547.45 245.04 o 0 5 1 2042.83 2059.00 50.46 o 1 5 1 8988.78 9079.71 133.81 o 2 5 1 8267.84 8632.60 176.94 o 3 5 1 203.39 151.24 28.07 o 4 5 1 5274.58 5339.31 143.63 o 5 5 1 1402.45 1307.94 72.36 o 6 5 1 600.87 727.52 94.53 o -7 6 1 802.26 911.08 98.36 o -6 6 1 2670.84 2863.91 151.25 o -5 6 1 16.08 8.89 23.18 o -4 6 1 3933.12 3986.44 161.07 o -3 6 1 1515.30 1606.65 68.33 o -2 6 1 271.71 270.29 31.76 o -1 6 1 681.81 634.94 68.43 o 0 6 1 2924.30 2896.67 67.73 o 1 6 1 13266.56 13433.98 244.59 o 2 6 1 2310.45 2358.63 86.14 o 3 6 1 4187.30 4066.80 186.88 o 4 6 1 2780.50 2720.39 104.55 o 5 6 1 380.93 454.53 75.28 o -6 7 1 663.00 799.56 92.12 o -5 7 1 2492.76 2425.04 136.42 o -4 7 1 7320.62 7066.00 203.38 o -3 7 1 9.45 2.14 14.61 o -2 7 1 10875.78 10430.58 210.09 o -1 7 1 3304.38 3259.53 98.90 o 0 7 1 391.48 310.87 40.49 o 1 7 1 108.78 79.60 38.25 o 2 7 1 412.02 429.67 46.90 o 3 7 1 2148.37 2376.33 97.38 o 4 7 1 488.81 520.79 76.24 o -5 8 1 1288.07 1449.48 111.08 o -4 8 1 215.30 189.30 35.45 o -3 8 1 741.91 754.80 58.64 o -2 8 1 1723.71 1775.02 96.74 o -1 8 1 2175.09 2006.77 81.88 o 0 8 1 6046.04 5404.79 217.15 o 1 8 1 2746.15 2807.88 156.31 o 2 8 1 1048.90 1133.92 106.71 o 3 8 1 2261.63 2259.16 147.07 o -4 9 1 143.12 128.06 62.93 o -3 9 1 1484.62 1491.65 80.35 o -2 9 1 1326.48 1309.20 132.39 o -1 9 1 552.07 666.33 91.34 o 0 9 1 1291.98 1296.62 115.40 o 1 9 1 735.30 933.52 104.99 o 2 9 1 3647.94 3891.02 201.83 o 1 -10 2 1626.35 1796.42 134.75 o -1 -9 2 1350.14 1261.45 110.74 o 0 -9 2 378.00 454.58 74.69 o 1 -9 2 39.57 -0.26 21.01 o 2 -9 2 76.27 116.04 31.96 o 3 -9 2 1374.59 1459.57 81.75 o 4 -9 2 3291.78 3153.88 166.91 o -4 -8 2 4638.21 4844.38 228.74 o -3 -8 2 94.94 85.54 43.07 o -2 -8 2 3267.23 3466.64 166.52 o -1 -8 2 4730.81 4729.57 194.71 o 0 -8 2 135.59 142.76 29.56 o 1 -8 2 5507.60 5564.26 145.92 o 2 -8 2 1813.92 1863.70 81.21 o 3 -8 2 152.28 213.30 37.00 o 4 -8 2 230.75 171.73 46.06 o 5 -8 2 184.47 229.38 56.03 o -5 -7 2 712.90 919.33 108.38 o -4 -7 2 1594.36 1655.39 124.34 o -3 -7 2 709.24 692.66 55.72 o -2 -7 2 5035.22 5419.67 397.37 o -1 -7 2 272.27 276.34 84.00 o 0 -7 2 3704.78 3892.20 108.33 o 1 -7 2 4758.77 4860.50 125.79 o 2 -7 2 683.10 739.22 51.09 o 3 -7 2 15898.24 15277.21 284.22 o 4 -7 2 2868.81 3053.21 147.81 o 5 -7 2 682.60 619.53 78.18 o 6 -7 2 577.92 407.83 70.81 o -6 -6 2 253.24 270.48 70.86 o -5 -6 2 9039.78 9057.65 318.11 o -4 -6 2 5830.78 5882.21 229.77 o -3 -6 2 25.68 50.24 21.54 o -2 -6 2 6052.15 6232.14 190.22 o -1 -6 2 42.30 30.49 18.33 o 0 -6 2 2545.27 2585.93 105.83 o 1 -6 2 24.83 40.26 14.62 o 2 -6 2 6905.73 7020.80 169.05 o 3 -6 2 1078.41 1146.79 78.47 o 4 -6 2 1908.32 1960.69 109.80 o 5 -6 2 10468.11 10521.72 310.50 o 6 -6 2 1083.43 1082.02 96.84 o 7 -6 2 941.32 1044.16 103.86 o -6 -5 2 221.75 257.76 62.51 o -5 -5 2 198.46 284.38 60.01 o -4 -5 2 1223.74 1290.99 72.21 o -3 -5 2 14130.12 14334.46 448.81 o -2 -5 2 3372.30 3351.58 116.73 o -1 -5 2 4857.90 5164.90 92.65 o 0 -5 2 14640.96 14558.31 194.61 o 1 -5 2 26.60 32.09 12.27 o 2 -5 2 14863.51 14933.69 358.92 o 3 -5 2 4339.08 4395.55 155.32 o 4 -5 2 888.07 927.77 71.35 o 5 -5 2 1688.99 1675.82 102.04 o 6 -5 2 681.10 683.37 76.66 o 7 -5 2 3623.31 3454.81 167.11 o -7 -4 2 51.49 19.99 36.14 o -6 -4 2 4816.37 4530.20 203.79 o -5 -4 2 2686.91 2400.39 134.36 o -4 -4 2 10.35 20.30 15.02 o -3 -4 2 3034.52 3044.28 88.32 o -2 -4 2 1657.99 1769.13 47.02 o -1 -4 2 11729.58 11668.37 156.57 o 0 -4 2 9712.62 9893.32 137.20 o 1 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