# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in P -1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 693.06 _exptl_crystal_F_000 1054.00 _reflns_d_resolution_high 0.8255 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.3365 _cell_length_b 12.2486 _cell_length_c 12.7919 _cell_angle_alpha 74.433 _cell_angle_beta 65.939 _cell_angle_gamma 75.397 _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 3617.78 4145.55 186.62 o 2 0 0 18179.89 21292.55 1088.87 o 3 0 0 311.14 409.47 32.73 o 4 0 0 827.11 921.53 46.34 o 5 0 0 37233.18 39959.10 1409.55 o 6 0 0 1179.05 1380.52 62.74 o 7 0 0 7574.68 7800.11 276.66 o 8 0 0 181.71 191.52 30.11 o 9 0 0 1094.30 1190.90 65.35 o 10 0 0 11182.16 11145.99 472.35 o 11 0 0 25.35 89.10 45.32 o 12 0 0 7015.91 7428.27 331.09 o -12 1 0 4317.21 4363.63 216.72 o -11 1 0 9.46 49.70 42.39 o -10 1 0 1795.37 1914.25 113.40 o -9 1 0 1563.65 1706.68 100.18 o -8 1 0 16598.63 17052.73 589.48 o -7 1 0 6696.28 6694.85 241.20 o -6 1 0 377.62 369.21 30.38 o -5 1 0 326.76 336.35 49.78 o -4 1 0 2371.97 2599.27 117.08 o -3 1 0 34268.07 40542.40 4298.92 o -2 1 0 49113.46 64205.91 8300.37 o -1 1 0 8045.54 8814.64 557.85 o 0 1 0 3477.58 6090.01 425.45 o 1 1 0 222.55 728.11 45.10 o 2 1 0 50751.48 52196.13 2656.09 o 3 1 0 21255.67 22073.25 976.13 o 4 1 0 613.37 666.25 36.04 o 5 1 0 25665.05 27598.93 978.44 o 6 1 0 206.91 275.95 25.55 o 7 1 0 7194.88 7791.45 276.42 o 8 1 0 903.25 949.53 53.62 o 9 1 0 4358.80 4581.32 176.05 o 10 1 0 9458.97 9865.02 420.72 o 11 1 0 26.75 67.16 45.73 o 12 1 0 1162.43 1221.47 92.79 o -11 2 0 133.77 109.63 48.43 o -10 2 0 14213.90 13450.92 569.47 o -9 2 0 711.14 669.00 62.27 o -8 2 0 2526.31 2517.58 108.84 o -7 2 0 1021.99 1066.47 57.33 o -6 2 0 268.73 306.51 34.28 o -5 2 0 15543.76 15110.77 768.47 o -4 2 0 1765.03 1834.18 103.47 o -3 2 0 21074.80 19710.37 1766.80 o -2 2 0 503.94 621.97 62.77 o -1 2 0 4834.85 3341.34 651.93 o 0 2 0 107453.70 111419.25 6950.38 o 1 2 0 3126.89 3899.52 189.98 o 2 2 0 76507.55 87848.57 3232.04 o 3 2 0 397.36 468.69 26.14 o 4 2 0 92.92 228.64 38.06 o 5 2 0 49103.80 53543.43 1788.33 o 6 2 0 1746.91 1899.07 73.62 o 7 2 0 35061.57 37187.21 1183.19 o 8 2 0 411.18 448.19 36.68 o 9 2 0 266.02 231.69 34.13 o 10 2 0 2383.36 2611.95 135.68 o 11 2 0 841.97 962.33 76.72 o 12 2 0 9042.95 9396.37 400.86 o -11 3 0 801.18 807.56 83.47 o -10 3 0 815.77 813.46 78.91 o -9 3 0 633.02 640.44 79.19 o -8 3 0 19866.33 18192.11 696.96 o -7 3 0 16701.61 15071.19 522.29 o -6 3 0 361.74 276.64 44.04 o -5 3 0 3837.15 3370.31 177.64 o -4 3 0 402.34 364.49 45.36 o -3 3 0 32123.33 34406.01 1652.46 o -2 3 0 16725.61 10991.81 702.23 o -1 3 0 9263.35 8456.48 538.99 o 0 3 0 11210.18 9604.53 679.78 o 1 3 0 151.70 284.88 38.94 o 2 3 0 11388.67 11404.00 468.91 o 3 3 0 73326.03 76558.77 3494.21 o 4 3 0 46868.88 49281.18 1852.39 o 5 3 0 34037.60 36358.88 1207.18 o 6 3 0 236.87 308.49 22.52 o 7 3 0 681.75 817.28 42.99 o 8 3 0 2588.17 2735.16 111.44 o 9 3 0 2840.09 3050.52 123.86 o 10 3 0 7512.14 8033.92 344.26 o 11 3 0 345.41 415.19 56.88 o 12 3 0 298.91 344.72 59.55 o -11 4 0 242.80 217.55 70.81 o -10 4 0 7482.79 7590.73 555.53 o -9 4 0 1122.31 1082.53 91.88 o -8 4 0 7119.95 5949.46 362.42 o -7 4 0 2058.37 1702.32 119.22 o -6 4 0 2069.89 1873.35 119.64 o -5 4 0 23845.49 19630.27 886.94 o -4 4 0 1482.85 1277.59 89.22 o -3 4 0 37595.46 25782.99 1175.88 o -2 4 0 2585.25 1925.53 184.96 o -1 4 0 198.40 324.46 42.08 o 0 4 0 1003.59 953.46 115.04 o 1 4 0 2924.33 2726.30 134.58 o 2 4 0 120514.54 128784.27 5879.40 o 3 4 0 15473.01 15301.80 707.35 o 4 4 0 405.93 411.74 23.69 o 5 4 0 7706.83 7810.49 275.38 o 6 4 0 2730.41 2644.21 116.01 o 7 4 0 44265.77 47481.14 1831.23 o 8 4 0 15604.11 16619.02 565.98 o 9 4 0 2858.43 2898.15 119.07 o 10 4 0 2.83 0.00 37.65 o 11 4 0 408.83 449.47 62.78 o 12 4 0 6018.07 6506.35 290.79 o -10 5 0 1772.84 703.20 157.75 o -9 5 0 116.66 138.64 47.81 o -8 5 0 3989.33 3088.84 317.85 o -7 5 0 11465.85 7563.91 436.80 o -6 5 0 17063.03 12630.00 858.14 o -5 5 0 20366.08 15653.96 919.07 o -4 5 0 273.89 176.21 29.90 o -3 5 0 3531.27 3091.84 234.97 o -2 5 0 5492.05 4179.41 234.57 o -1 5 0 12269.80 10511.37 683.95 o 0 5 0 30753.91 30504.78 3107.13 o 1 5 0 1988.71 2038.29 149.04 o 2 5 0 479.91 602.93 50.86 o 3 5 0 6497.59 6106.77 263.64 o 4 5 0 35919.34 32983.80 1311.32 o 5 5 0 19552.10 18851.97 673.32 o 6 5 0 1533.72 1644.49 89.85 o 7 5 0 6468.81 6325.48 258.85 o 8 5 0 1903.74 1921.57 96.32 o 9 5 0 7233.75 7090.29 349.57 o 10 5 0 10753.93 11005.84 457.08 o 11 5 0 1123.89 1155.62 83.93 o 12 5 0 2788.65 2945.20 156.41 o -10 6 0 2823.95 1040.33 238.72 o -9 6 0 92.01 103.12 50.70 o -8 6 0 9165.24 9521.81 650.10 o -7 6 0 4537.44 4433.67 316.77 o -6 6 0 1143.76 493.08 95.51 o -5 6 0 5479.89 2507.44 194.00 o -4 6 0 83.27 100.59 25.76 o -3 6 0 8050.55 7672.89 692.31 o -2 6 0 13682.96 11632.51 857.32 o -1 6 0 1461.80 1497.71 118.66 o 0 6 0 714.17 1316.34 172.97 o 1 6 0 381.16 451.92 46.16 o 2 6 0 18400.80 16955.06 815.23 o 3 6 0 3989.28 4111.67 161.92 o 4 6 0 13467.29 11627.70 473.37 o 5 6 0 106.90 133.96 26.73 o 6 6 0 17.70 66.39 42.88 o 7 6 0 33518.79 33106.07 1189.13 o 8 6 0 5820.89 6106.57 260.89 o 9 6 0 16702.17 16591.44 822.06 o 10 6 0 1482.63 1674.36 111.15 o 11 6 0 215.07 216.10 55.55 o 12 6 0 1614.17 1927.47 191.05 o -9 7 0 143.34 89.92 67.09 o -8 7 0 4.14 0.00 48.53 o -7 7 0 2512.38 2695.02 208.15 o -6 7 0 9060.44 3137.46 383.41 o -5 7 0 24273.00 15119.97 2377.83 o -4 7 0 463.26 176.85 52.42 o -3 7 0 1567.80 1381.61 114.45 o -2 7 0 511.86 462.72 94.94 o -1 7 0 20123.35 16721.01 2136.10 o 0 7 0 47544.45 45255.76 2032.94 o 1 7 0 39.38 79.26 34.89 o 2 7 0 448.34 449.93 46.69 o 3 7 0 560.20 564.48 46.20 o 4 7 0 2817.22 2869.02 158.41 o 5 7 0 34765.09 31297.87 1372.93 o 6 7 0 5229.20 4551.71 220.87 o 7 7 0 17912.25 17432.76 716.30 o 8 7 0 520.35 510.56 59.59 o 9 7 0 1713.62 2245.06 327.73 o 10 7 0 6065.45 6875.59 364.67 o 11 7 0 511.26 506.33 70.70 o -9 8 0 420.23 321.02 135.76 o -7 8 0 1604.06 374.90 124.56 o -6 8 0 1329.83 1755.59 252.07 o -5 8 0 649.32 541.55 133.88 o -4 8 0 291.37 372.27 99.82 o -3 8 0 22401.65 24898.42 1866.54 o -2 8 0 7986.00 7171.58 466.34 o -1 8 0 8760.85 6859.31 451.79 o 0 8 0 3830.90 3338.94 187.42 o 1 8 0 56.00 122.12 37.44 o 2 8 0 7894.78 8643.18 449.54 o 3 8 0 5039.43 4937.51 245.12 o 4 8 0 10055.71 9336.06 429.15 o 5 8 0 15484.75 14113.02 632.04 o 6 8 0 57.26 80.78 34.28 o 7 8 0 5037.95 4458.43 222.04 o 8 8 0 589.25 495.37 73.48 o 9 8 0 18020.39 17931.14 1142.51 o 10 8 0 7882.44 7827.09 528.88 o 11 8 0 610.91 568.61 91.04 o -8 9 0 948.89 976.00 487.65 o -7 9 0 671.61 703.79 433.04 o -6 9 0 1083.85 133.60 142.43 o -4 9 0 3607.32 4124.12 355.89 o -3 9 0 21866.08 26060.57 2308.92 o -2 9 0 891.65 1109.06 215.07 o -1 9 0 3072.57 2721.29 200.95 o 0 9 0 9696.12 8813.38 563.32 o 1 9 0 1082.08 1266.90 206.08 o 2 9 0 13158.29 13995.43 916.48 o 3 9 0 3452.82 3475.29 300.85 o 4 9 0 107.48 185.82 65.66 o 5 9 0 7990.84 7397.21 674.39 o 6 9 0 4961.52 4377.93 322.48 o 7 9 0 20563.24 18485.42 1258.19 o 8 9 0 33.20 25.10 111.07 o 9 9 0 242.08 255.55 129.14 o 10 9 0 1903.47 2241.60 418.15 o -7 10 0 1890.04 2645.38 270.76 o -6 10 0 1404.83 2003.56 216.43 o -5 10 0 2635.16 3492.36 338.17 o -4 10 0 168.25 213.78 53.83 o -3 10 0 7655.40 11468.40 1700.86 o -2 10 0 724.09 1034.43 245.92 o -1 10 0 10629.91 15733.04 1111.47 o 0 10 0 6443.08 5973.41 578.35 o 1 10 0 43.00 33.65 67.54 o 2 10 0 1596.58 1680.83 225.94 o 3 10 0 3745.35 4564.72 369.02 o 4 10 0 9634.21 9954.65 668.99 o 5 10 0 3754.68 3686.99 385.26 o 6 10 0 140.81 281.44 194.42 o 7 10 0 55.34 37.79 72.53 o 8 10 0 853.59 743.22 319.84 o 9 10 0 5847.91 7043.15 624.09 o 10 10 0 5466.70 5900.34 551.75 o -6 11 0 597.43 783.07 120.71 o -5 11 0 2943.48 5028.50 476.92 o -4 11 0 1554.30 1121.68 163.30 o -3 11 0 7484.46 5788.84 558.02 o -2 11 0 145.70 174.25 262.41 o -1 11 0 118.61 161.06 74.66 o 0 11 0 2559.59 2757.01 219.28 o 1 11 0 5128.60 4167.62 733.14 o 2 11 0 38671.57 46250.59 5241.88 o 3 11 0 254.73 274.34 92.65 o 4 11 0 1255.06 1336.11 181.25 o 5 11 0 143.00 292.50 224.95 o 6 11 0 611.75 696.77 133.69 o 7 11 0 13799.75 11206.61 820.20 o 8 11 0 1026.33 1314.85 428.90 o 9 11 0 2475.02 2647.02 379.04 o -5 12 0 1974.71 3215.65 329.22 o -4 12 0 49.87 0.00 84.14 o -3 12 0 50.19 0.00 84.77 o -2 12 0 676.29 1099.80 245.03 o -1 12 0 18107.20 13471.33 1240.20 o 0 12 0 11747.13 10001.47 950.07 o 1 12 0 5012.58 4645.68 392.89 o 2 12 0 1291.11 905.79 314.24 o 3 12 0 18.40 57.34 114.27 o 4 12 0 8176.75 8223.91 809.58 o 5 12 0 4077.95 3617.01 896.60 o 6 12 0 302.50 326.52 124.76 o 7 12 0 3972.01 3342.39 318.89 o 8 12 0 73.78 0.00 299.63 o -3 13 0 3156.14 2834.59 321.83 o -2 13 0 135.01 0.00 97.78 o -1 13 0 3889.81 3048.71 357.31 o 0 13 0 787.65 743.00 289.26 o 1 13 0 2695.49 2774.95 584.24 o 2 13 0 8362.66 7364.77 795.53 o 3 13 0 831.42 903.82 346.81 o 4 13 0 6286.30 6579.03 685.00 o 5 13 0 277.12 123.84 136.81 o 6 13 0 274.10 109.82 173.98 o 0 14 0 2925.23 2257.53 309.97 o 1 14 0 3723.52 2364.31 329.81 o 2 14 0 756.04 591.66 193.28 o 3 14 0 1.76 39.09 126.72 o 4 14 0 2581.43 2201.17 541.99 o -2 -14 1 3784.51 3637.11 355.45 o -6 -13 1 3148.05 2735.90 838.86 o -5 -13 1 4442.16 4276.59 492.16 o -4 -13 1 9028.21 8889.13 891.88 o -3 -13 1 511.42 238.39 135.65 o -2 -13 1 318.16 231.97 128.79 o -1 -13 1 3619.88 3474.07 727.28 o 0 -13 1 539.35 1182.32 313.84 o 1 -13 1 11116.85 9914.97 939.01 o 2 -13 1 157.63 0.00 99.89 o 3 -13 1 36.37 0.00 109.10 o -7 -12 1 9004.20 6888.26 896.79 o -6 -12 1 1890.34 1551.75 207.57 o -5 -12 1 723.17 692.29 151.13 o -4 -12 1 3136.25 3213.51 389.93 o -3 -12 1 646.17 596.20 150.36 o -2 -12 1 8353.05 6898.67 708.70 o -1 -12 1 5317.98 3860.04 347.96 o 0 -12 1 1040.03 1241.20 521.89 o 1 -12 1 957.98 847.07 174.75 o 2 -12 1 683.65 614.78 141.10 o 3 -12 1 7443.52 7244.85 692.17 o 4 -12 1 1642.86 1429.56 204.49 o -8 -11 1 61.17 241.59 163.00 o -7 -11 1 93.32 101.82 126.84 o -6 -11 1 1858.79 1609.55 409.77 o -5 -11 1 1779.54 1562.69 280.46 o -4 -11 1 5752.82 5874.43 603.10 o -3 -11 1 429.54 344.36 123.88 o -2 -11 1 461.95 347.94 118.78 o -1 -11 1 104.24 120.21 104.89 o 0 -11 1 1801.65 1532.63 376.49 o 1 -11 1 13548.66 11306.09 1052.17 o 2 -11 1 854.59 986.19 455.74 o 3 -11 1 1764.47 1684.58 219.69 o 4 -11 1 11.77 13.01 90.64 o 5 -11 1 226.29 339.28 84.36 o 6 -11 1 9458.23 15880.19 1424.18 o -9 -10 1 449.36 551.27 172.34 o -8 -10 1 650.85 773.09 186.63 o -7 -10 1 13534.28 11863.63 850.49 o -6 -10 1 7086.67 5919.72 848.61 o -5 -10 1 192.14 160.63 95.00 o -4 -10 1 294.43 362.27 131.59 o -3 -10 1 435.66 377.38 124.86 o -2 -10 1 29192.36 31717.21 2017.98 o -1 -10 1 6922.16 7305.93 871.84 o 0 -10 1 5417.28 4735.78 423.36 o 1 -10 1 2654.49 3077.92 296.02 o 2 -10 1 197.17 196.18 115.44 o 3 -10 1 13292.04 17015.94 1522.50 o 4 -10 1 8654.12 10696.91 1227.46 o 5 -10 1 5545.53 6681.07 683.93 o 6 -10 1 2081.21 3054.96 301.96 o 7 -10 1 190.79 235.24 78.69 o -10 -9 1 3552.51 3371.79 269.22 o -9 -9 1 14507.47 15102.48 846.37 o -8 -9 1 271.89 283.20 71.98 o -7 -9 1 4640.50 4112.89 230.61 o -6 -9 1 2383.04 1986.19 142.38 o -5 -9 1 1148.02 1045.25 85.98 o -4 -9 1 13207.70 12418.54 637.85 o -3 -9 1 331.95 292.99 90.60 o -2 -9 1 15858.72 18650.70 1526.18 o -1 -9 1 702.74 705.33 104.34 o 0 -9 1 2389.80 2306.34 227.06 o 1 -9 1 5322.32 4777.73 319.59 o 2 -9 1 11.29 99.18 53.48 o 3 -9 1 19497.55 15067.89 1305.79 o 4 -9 1 2681.40 3031.73 341.89 o 5 -9 1 695.40 728.21 157.49 o 6 -9 1 2504.11 3155.72 308.88 o 7 -9 1 87.85 35.59 88.95 o 8 -9 1 5713.27 1726.93 230.51 o -10 -8 1 3940.03 3827.53 290.49 o -9 -8 1 1667.03 1689.47 155.60 o -8 -8 1 1162.52 983.89 102.93 o -7 -8 1 4943.68 4758.41 293.59 o -6 -8 1 20382.17 17423.00 782.74 o -5 -8 1 11902.77 11345.01 573.92 o -4 -8 1 7250.83 7215.05 377.30 o -3 -8 1 434.10 498.96 91.19 o -2 -8 1 8823.81 9299.90 486.89 o -1 -8 1 7771.08 8135.10 434.47 o 0 -8 1 7896.81 8047.76 382.88 o 1 -8 1 6387.19 5517.97 299.23 o 2 -8 1 805.02 741.84 110.76 o 3 -8 1 1907.69 1624.99 286.08 o 4 -8 1 6407.30 7155.58 733.78 o 5 -8 1 11930.77 12736.47 781.54 o 6 -8 1 7834.62 2294.31 259.47 o 7 -8 1 435.68 31.18 98.74 o 8 -8 1 23.11 0.00 53.67 o 9 -8 1 2629.70 916.88 195.26 o -11 -7 1 174.58 89.95 68.90 o -10 -7 1 2726.75 2686.22 190.05 o -9 -7 1 11603.10 11419.05 741.16 o -8 -7 1 776.04 786.79 125.86 o -7 -7 1 17690.63 16621.36 774.01 o -6 -7 1 467.22 396.89 46.00 o -5 -7 1 367.43 396.46 45.37 o -4 -7 1 23123.05 23034.11 1136.68 o -3 -7 1 246.44 323.82 46.00 o -2 -7 1 9135.35 9229.07 476.42 o -1 -7 1 2108.01 2332.93 187.54 o 0 -7 1 37.76 78.63 29.02 o 1 -7 1 11017.33 9309.28 359.96 o 2 -7 1 2801.39 2103.97 167.39 o 3 -7 1 25188.31 18667.20 1652.11 o 4 -7 1 1509.99 1378.00 162.59 o 5 -7 1 1698.11 1809.50 225.05 o 6 -7 1 762.73 181.43 96.97 o 7 -7 1 619.38 52.49 141.94 o 9 -7 1 1487.93 413.57 150.88 o -11 -6 1 2118.52 2169.09 138.56 o -10 -6 1 3783.10 3910.44 205.45 o -9 -6 1 9668.75 9458.52 483.75 o -8 -6 1 17.85 27.48 45.31 o -7 -6 1 846.90 926.77 85.53 o -6 -6 1 2943.77 2776.34 132.70 o -5 -6 1 40365.23 36209.45 1584.34 o -4 -6 1 35034.09 33509.62 1640.77 o -3 -6 1 362.34 423.69 66.97 o -2 -6 1 328.60 454.40 36.92 o -1 -6 1 13974.22 13665.38 684.05 o 0 -6 1 26981.70 26098.64 1025.42 o 1 -6 1 35002.57 29969.10 1084.30 o 2 -6 1 1395.45 1153.51 110.43 o 3 -6 1 1596.50 1252.41 188.93 o 4 -6 1 320.76 397.89 60.61 o 5 -6 1 8947.29 8620.75 598.84 o 6 -6 1 22423.71 21812.64 1153.68 o 7 -6 1 565.16 205.57 105.41 o 8 -6 1 1365.41 334.51 198.07 o 9 -6 1 149.82 68.90 73.27 o -11 -5 1 326.68 392.72 65.78 o -10 -5 1 13.93 16.35 45.51 o -9 -5 1 6505.39 6248.03 300.48 o -8 -5 1 5143.80 5236.24 245.14 o -7 -5 1 30619.39 30118.46 1291.44 o -6 -5 1 3013.98 2906.97 133.24 o -5 -5 1 3644.32 3107.77 140.02 o -4 -5 1 14124.04 13037.85 578.67 o -3 -5 1 2612.49 2644.76 190.71 o -2 -5 1 84308.78 83625.02 5433.13 o -1 -5 1 6752.37 5933.57 515.70 o 0 -5 1 15637.76 13868.42 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