# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2008src0992 _shelx_title ' 2008src0992 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 346.91 _exptl_crystal_F_000 860.00 _reflns_d_resolution_high 0.7702 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.2720 _cell_length_b 7.4040 _cell_length_c 18.1310 _cell_angle_alpha 86.128 _cell_angle_beta 78.470 _cell_angle_gamma 89.295 _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 18540.26 17865.10 754.75 o 3 0 0 23268.32 24771.31 1229.11 o 4 0 0 1044.49 1330.67 114.01 o 5 0 0 7670.10 7769.99 329.20 o 6 0 0 7587.00 6987.73 424.98 o 7 0 0 736.80 1127.05 192.58 o 8 0 0 8.75 -105.16 87.63 o 9 0 0 4101.12 5159.14 517.27 o -9 1 0 31.97 245.91 305.99 o -8 1 0 3896.36 5104.40 512.22 o -7 1 0 2844.45 3023.81 240.03 o -6 1 0 662.32 690.24 109.36 o -5 1 0 2249.12 2586.71 151.97 o -4 1 0 1371.20 1261.62 75.19 o -3 1 0 2734.88 2220.44 98.15 o -2 1 0 48601.86 51507.03 1428.17 o -1 1 0 1456.26 1082.35 60.01 o 1 1 0 829.52 782.19 44.77 o 2 1 0 23344.36 22338.71 517.23 o 3 1 0 9105.28 10125.31 287.08 o 4 1 0 1363.78 1387.81 79.55 o 5 1 0 7138.86 7425.02 328.59 o 6 1 0 1620.58 1729.65 149.40 o 7 1 0 3980.90 3639.02 320.55 o 8 1 0 692.30 33.91 277.52 o 9 1 0 25.11 218.18 335.13 o -9 2 0 1497.76 2304.72 475.92 o -8 2 0 101.21 840.86 330.27 o -7 2 0 214.07 518.04 194.90 o -6 2 0 6751.59 7647.92 393.82 o -5 2 0 6926.01 6215.42 418.48 o -4 2 0 1024.13 981.57 94.73 o -3 2 0 8884.80 8508.46 321.90 o -2 2 0 5945.26 5788.29 174.51 o -1 2 0 158.29 266.99 82.37 o 0 2 0 103843.53 101679.72 3645.28 o 1 2 0 488.23 907.68 58.54 o 2 2 0 16988.71 16088.59 422.57 o 3 2 0 6503.87 7147.02 202.79 o 4 2 0 2742.22 2706.07 116.40 o 5 2 0 7123.55 8206.96 430.07 o 6 2 0 11846.26 12104.05 613.37 o 7 2 0 1359.65 1132.93 176.19 o 8 2 0 69.46 -139.62 674.60 o 9 2 0 3833.43 3619.78 452.89 o -8 3 0 6039.52 6041.24 1047.32 o -7 3 0 1050.99 1193.32 264.66 o -6 3 0 1917.21 1856.84 153.51 o -5 3 0 11642.13 8827.53 622.66 o -4 3 0 350.13 284.01 160.58 o -3 3 0 5432.36 4877.80 331.95 o -2 3 0 55536.75 54468.19 1833.03 o -1 3 0 3866.05 3854.12 171.22 o 0 3 0 509.73 530.32 37.62 o 1 3 0 806.42 463.15 62.60 o 2 3 0 10900.02 10180.85 368.47 o 3 3 0 5353.94 4979.87 179.44 o 4 3 0 1067.65 1044.26 51.03 o 5 3 0 3855.92 3414.00 211.25 o 6 3 0 3119.23 3677.63 262.01 o 7 3 0 2586.04 2868.66 277.86 o 8 3 0 1116.03 902.88 258.49 o -8 4 0 19.96 -565.19 471.88 o -7 4 0 1422.45 1055.15 225.33 o -6 4 0 3561.55 1345.63 352.53 o -5 4 0 1515.13 1099.39 118.27 o -4 4 0 1335.91 1281.25 137.05 o -3 4 0 5728.71 6636.97 281.06 o -2 4 0 9263.91 9989.36 504.35 o -1 4 0 2619.84 2331.24 133.01 o 0 4 0 70932.30 67732.94 2996.63 o 1 4 0 34.16 82.28 50.35 o 2 4 0 10299.06 9917.38 348.18 o 3 4 0 7265.43 6473.41 226.67 o 4 4 0 851.74 928.26 62.04 o 5 4 0 2836.02 2543.11 169.60 o 6 4 0 7683.40 9001.45 578.12 o 7 4 0 96.55 -195.46 536.66 o 8 4 0 717.32 668.93 258.87 o -7 5 0 796.52 983.66 499.47 o -6 5 0 5496.90 5911.53 370.71 o -5 5 0 6891.65 6429.46 459.60 o -4 5 0 509.43 680.10 170.23 o -3 5 0 922.62 518.29 183.08 o -2 5 0 17672.83 16693.29 889.01 o -1 5 0 1290.18 1581.98 141.48 o 0 5 0 267.94 443.06 40.22 o 1 5 0 2896.86 2461.20 143.79 o 2 5 0 2300.07 2057.55 186.76 o 3 5 0 610.62 668.82 110.13 o 4 5 0 5319.11 5181.35 198.66 o 5 5 0 1031.18 1068.23 269.13 o 6 5 0 222.14 -30.59 75.90 o 7 5 0 3250.43 3141.61 526.07 o -7 6 0 3093.65 3238.24 328.36 o -6 6 0 2646.28 2798.38 428.53 o -5 6 0 557.64 610.03 251.30 o -4 6 0 525.52 229.33 192.23 o -3 6 0 8836.53 8445.43 482.14 o -2 6 0 12253.08 11530.63 647.20 o -1 6 0 521.33 728.33 107.47 o 0 6 0 39426.82 37974.73 2500.54 o 1 6 0 12.69 38.38 59.69 o 2 6 0 255.74 27.61 241.43 o 3 6 0 3017.60 3112.73 262.72 o 4 6 0 4452.22 4761.19 334.65 o 5 6 0 1216.90 1349.84 190.19 o 6 6 0 7012.27 7034.98 521.21 o 7 6 0 424.01 60.63 641.94 o -6 7 0 4224.21 4454.87 456.48 o -5 7 0 4487.95 4791.88 601.77 o -4 7 0 5203.63 5290.66 405.99 o -3 7 0 3188.57 2090.55 413.44 o -2 7 0 11616.07 11595.75 1050.22 o -1 7 0 1064.78 1062.78 137.97 o 0 7 0 152.34 316.81 66.71 o 1 7 0 26.11 358.62 454.59 o 2 7 0 1097.29 1160.15 285.59 o 3 7 0 256.58 359.19 134.41 o 5 7 0 207.55 313.60 150.03 o 6 7 0 190.49 -88.35 300.92 o -5 8 0 1373.66 993.23 419.64 o -4 8 0 1.22 157.95 97.46 o -3 8 0 4079.91 5752.23 416.67 o -2 8 0 2916.56 3033.92 333.66 o -1 8 0 81.56 69.39 115.92 o 0 8 0 16070.33 17700.97 893.94 o 1 8 0 46.08 30.03 57.28 o 2 8 0 62.35 171.39 179.16 o 3 8 0 391.81 -914.86 752.61 o 4 8 0 324.02 -34.28 318.88 o 5 8 0 3175.69 2833.17 238.29 o -3 9 0 357.64 492.41 188.69 o -2 9 0 8843.50 9795.33 917.84 o -1 9 0 344.63 410.05 109.11 o 0 9 0 134.64 530.77 334.96 o 1 9 0 227.84 565.62 352.03 o 2 9 0 7.45 69.38 230.65 o -3 -9 1 131.83 -128.28 276.00 o -2 -9 1 2272.55 2270.43 205.55 o -1 -9 1 257.41 73.33 483.88 o 0 -9 1 0.08 1232.87 898.50 o 1 -9 1 21.39 13.62 307.37 o 2 -9 1 5311.59 6684.56 581.97 o 3 -9 1 92.98 316.09 82.29 o -4 -8 1 1921.59 2270.00 175.36 o -3 -8 1 859.40 -628.79 802.61 o -2 -8 1 2315.43 3043.17 292.54 o -1 -8 1 46.56 204.79 109.90 o 0 -8 1 360.40 593.27 225.59 o 1 -8 1 1044.63 1333.31 108.92 o 2 -8 1 3015.59 2592.16 304.38 o 3 -8 1 30.91 248.05 205.72 o 4 -8 1 2208.38 2279.71 270.44 o 5 -8 1 46.97 31.16 552.27 o -6 -7 1 178.52 -67.62 397.11 o -5 -7 1 2714.79 2354.88 165.12 o -4 -7 1 13403.85 14335.49 632.33 o -3 -7 1 173.77 525.71 338.66 o -2 -7 1 2743.45 2234.12 171.88 o -1 -7 1 2877.69 2621.70 209.01 o 0 -7 1 186.02 -38.63 215.45 o 1 -7 1 42.68 94.82 107.54 o 2 -7 1 14536.34 14563.58 681.38 o 3 -7 1 250.90 317.38 95.39 o 4 -7 1 5510.82 6311.43 744.73 o 5 -7 1 4601.68 4462.70 361.12 o 6 -7 1 2444.96 678.55 502.71 o -7 -6 1 868.82 794.63 513.55 o -6 -6 1 3711.50 3821.69 257.39 o -5 -6 1 2179.30 2606.52 145.98 o -4 -6 1 1849.64 1632.12 153.46 o -3 -6 1 22.09 -1.70 36.02 o -2 -6 1 231.22 187.59 74.39 o -1 -6 1 996.33 991.21 79.98 o 0 -6 1 2118.63 1249.81 281.72 o 1 -6 1 598.00 683.98 90.90 o 2 -6 1 3439.16 4098.60 403.41 o 3 -6 1 108.98 80.17 193.99 o 4 -6 1 3024.65 3179.94 351.34 o 5 -6 1 38.55 -378.26 252.17 o 6 -6 1 368.65 145.17 175.41 o 7 -6 1 7049.26 6692.04 705.09 o -7 -5 1 5553.21 5845.15 627.67 o -6 -5 1 34.54 -7.78 195.33 o -5 -5 1 4152.49 4201.39 267.55 o -4 -5 1 10626.52 10411.90 518.93 o -3 -5 1 7704.26 8065.31 346.02 o -2 -5 1 3572.17 2969.03 254.77 o -1 -5 1 666.45 270.39 311.96 o 0 -5 1 3.67 -40.75 37.12 o 1 -5 1 969.31 684.12 61.05 o 2 -5 1 30585.28 31415.74 1658.21 o 3 -5 1 59.92 381.76 232.21 o 4 -5 1 10832.46 11298.65 575.40 o 5 -5 1 5461.56 5444.26 297.60 o 6 -5 1 756.49 329.88 268.36 o 7 -5 1 55.24 30.98 195.94 o -8 -4 1 1154.71 1654.03 473.11 o -7 -4 1 663.88 670.71 442.24 o -6 -4 1 7325.70 7318.57 614.36 o -5 -4 1 5931.87 5609.83 328.43 o -4 -4 1 881.55 1019.50 114.41 o -3 -4 1 100.70 174.74 82.93 o -2 -4 1 14.92 27.54 61.53 o -1 -4 1 1991.59 1444.43 72.06 o 0 -4 1 24731.18 24003.38 978.46 o 1 -4 1 877.28 634.72 62.55 o 2 -4 1 5824.57 5338.25 294.99 o 3 -4 1 938.96 686.71 80.77 o 4 -4 1 3811.38 3301.34 208.34 o 5 -4 1 2156.80 1926.07 175.03 o 6 -4 1 300.22 51.56 321.36 o 7 -4 1 5176.96 5281.09 418.56 o 8 -4 1 522.09 646.44 125.26 o -8 -3 1 2227.09 1869.06 338.81 o -7 -3 1 8280.94 9033.64 573.60 o -6 -3 1 100.78 122.80 107.16 o -5 -3 1 4331.88 4167.42 227.33 o -4 -3 1 6213.73 6153.13 211.28 o -3 -3 1 5035.53 5114.42 240.98 o -2 -3 1 2012.17 1963.98 59.26 o -1 -3 1 2454.16 2338.24 84.27 o 0 -3 1 24.94 -55.84 37.23 o 1 -3 1 481.42 474.59 37.60 o 2 -3 1 90543.63 89663.86 3360.31 o 3 -3 1 37.53 49.85 55.04 o 4 -3 1 36925.36 33571.05 2076.61 o 5 -3 1 12836.04 6672.58 488.98 o 6 -3 1 946.04 1123.86 129.95 o 7 -3 1 284.04 291.84 245.82 o 8 -3 1 5190.15 6065.12 689.84 o -8 -2 1 443.74 1206.12 896.17 o -7 -2 1 3612.94 2622.67 331.53 o -6 -2 1 6221.68 6582.10 399.64 o -5 -2 1 16268.17 16170.20 640.94 o -4 -2 1 4494.14 4684.43 194.16 o -3 -2 1 98.37 142.94 90.41 o -2 -2 1 702.74 1048.68 61.09 o -1 -2 1 2840.73 5980.42 273.13 o 0 -2 1 120344.47 113145.88 3669.04 o 1 -2 1 1793.29 1753.42 95.93 o 2 -2 1 9394.04 9472.17 363.25 o 3 -2 1 2575.48 2757.49 174.91 o 4 -2 1 3208.23 2703.60 195.04 o 5 -2 1 1771.81 1966.49 126.58 o 6 -2 1 129.31 -508.29 338.86 o 7 -2 1 18136.10 20515.19 816.51 o 8 -2 1 1193.59 1607.78 624.38 o 9 -2 1 113.49 279.82 331.95 o -9 -1 1 194.68 315.94 202.81 o -8 -1 1 171.87 24.60 415.51 o -7 -1 1 9866.92 8597.22 1280.93 o -6 -1 1 2448.85 2282.10 172.08 o -5 -1 1 6304.65 5553.05 260.24 o -4 -1 1 11174.12 11206.04 451.64 o -3 -1 1 8181.47 8574.57 265.03 o -2 -1 1 785.44 1206.24 75.79 o -1 -1 1 172.34 326.30 49.59 o 0 -1 1 0.07 29.47 21.44 o 1 -1 1 460.09 426.79 53.92 o 2 -1 1 59604.44 60471.75 1498.24 o 3 -1 1 4039.92 4106.92 158.45 o 4 -1 1 39004.96 39329.35 1521.41 o 5 -1 1 15535.73 15239.47 694.57 o 6 -1 1 10487.41 11332.18 370.87 o 7 -1 1 4.10 -11.74 34.95 o 8 -1 1 4588.37 4529.28 282.93 o 9 -1 1 2012.61 3451.28 500.24 o -9 0 1 2019.12 3004.35 417.46 o -8 0 1 2017.70 2394.84 197.99 o -7 0 1 6658.42 6919.65 464.06 o -6 0 1 15854.95 16922.62 1373.50 o -5 0 1 3428.77 3552.52 161.34 o -4 0 1 7484.43 7558.06 408.86 o -3 0 1 8431.05 10630.82 392.97 o -2 0 1 3.50 9.57 79.21 o -1 0 1 4388.09 4236.62 173.60 o 2 0 1 77966.84 74288.56 3021.83 o 3 0 1 2620.62 2757.63 140.73 o 4 0 1 3635.53 4436.70 284.67 o 5 0 1 758.16 730.11 127.57 o 6 0 1 471.51 472.07 82.22 o 7 0 1 15400.56 18072.86 800.95 o 8 0 1 210.86 418.62 114.83 o 9 0 1 189.14 -214.36 281.05 o -9 1 1 984.80 781.93 551.36 o -8 1 1 145.58 202.38 228.31 o -7 1 1 6408.55 6241.67 314.15 o -6 1 1 615.38 591.61 108.93 o -5 1 1 769.71 715.27 72.62 o -4 1 1 7599.26 8006.88 328.36 o -3 1 1 9436.91 10053.96 363.37 o -2 1 1 807.91 1400.18 115.77 o -1 1 1 14727.52 16193.38 517.42 o 1 1 1 1682.43 1420.09 42.96 o 2 1 1 63268.34 62262.93 1691.50 o 3 1 1 10.37 -42.55 43.38 o 4 1 1 17424.14 18010.53 544.42 o 5 1 1 17356.55 18481.86 705.89 o 6 1 1 5509.96 4880.26 346.76 o 7 1 1 6.30 332.10 334.50 o 8 1 1 4010.97 5435.97 314.26 o 9 1 1 1857.99 2199.74 285.54 o -8 2 1 1495.43 2748.44 412.63 o -7 2 1 410.45 262.92 94.10 o -6 2 1 6028.70 6230.18 451.00 o -5 2 1 6332.51 6788.92 295.21 o -4 2 1 8904.53 8309.28 295.96 o -3 2 1 6455.09 7432.52 338.10 o -2 2 1 5245.99 6297.57 321.52 o -1 2 1 5557.27 4075.37 202.21 o 0 2 1 60575.62 59625.19 2332.87 o 1 2 1 1559.16 1165.97 79.00 o 2 2 1 13306.75 11318.58 311.72 o 3 2 1 3931.32 3732.12 119.12 o 4 2 1 67.55 100.27 49.50 o 5 2 1 1835.21 1679.44 92.99 o 6 2 1 1193.17 1352.32 204.49 o 7 2 1 7691.93 7073.37 820.11 o 8 2 1 91.26 239.54 261.84 o 9 2 1 23.27 566.32 300.02 o -8 3 1 6.19 100.94 132.11 o -7 3 1 5716.94 6159.38 539.50 o -6 3 1 2868.87 2744.24 235.61 o -5 3 1 41.06 192.59 101.50 o -4 3 1 6186.12 5387.99 358.12 o -3 3 1 9281.88 8682.69 294.36 o -2 3 1 1.04 63.69 49.18 o -1 3 1 10693.66 11521.58 459.20 o 0 3 1 116.55 107.99 50.21 o 1 3 1 2191.60 2284.37 129.94 o 2 3 1 73225.05 73171.66 2233.24 o 3 3 1 248.32 426.24 43.03 o 4 3 1 8915.72 9008.01 290.79 o 5 3 1 14666.32 14509.36 658.91 o 6 3 1 2364.87 2798.88 306.76 o 7 3 1 45.03 80.46 154.78 o 8 3 1 7559.36 7515.15 906.30 o -8 4 1 173.80 -27.64 334.57 o -7 4 1 457.89 487.71 274.26 o -6 4 1 8702.55 10187.58 770.38 o -5 4 1 3448.89 3189.23 257.03 o -4 4 1 9284.67 8847.40 399.53 o -3 4 1 11033.21 10792.01 422.66 o -2 4 1 7357.22 6677.93 485.05 o -1 4 1 3728.83 3562.02 185.92 o 0 4 1 54735.97 48804.29 1749.96 o 1 4 1 755.22 920.12 59.08 o 2 4 1 8429.50 7871.43 355.46 o 3 4 1 572.80 641.41 42.59 o 4 4 1 69.68 201.93 104.30 o 5 4 1 1003.95 955.29 82.45 o 6 4 1 837.29 1292.87 149.97 o 7 4 1 2959.28 2525.23 245.43 o 8 4 1 663.61 1101.13 454.60 o -7 5 1 3625.99 3373.33 408.65 o -6 5 1 2163.34 2389.74 191.11 o -5 5 1 150.99 566.30 193.12 o -4 5 1 239.33 893.58 270.25 o -3 5 1 9594.89 7728.18 510.76 o -2 5 1 348.27 630.46 97.93 o -1 5 1 4897.15 4249.62 313.14 o 0 5 1 225.84 221.94 51.45 o 1 5 1 2230.18 2161.11 122.70 o 2 5 1 28813.29 27136.82 1150.56 o 3 5 1 199.41 71.31 217.99 o 4 5 1 7315.41 7474.47 285.06 o 5 5 1 6402.47 6294.89 289.18 o 6 5 1 360.21 214.33 134.37 o 7 5 1 633.89 770.67 398.55 o -7 6 1 293.82 -90.15 776.08 o -6 6 1 5332.99 4774.35 383.33 o -5 6 1 4418.24 4137.75 463.02 o -4 6 1 3626.57 4164.49 276.44 o -3 6 1 9508.28 9853.60 473.98 o -2 6 1 2377.57 2535.30 178.05 o -1 6 1 4514.11 4365.93 288.66 o 0 6 1 50084.10 49261.70 2641.65 o 1 6 1 1107.27 757.98 72.91 o 2 6 1 8216.31 6315.71 552.45 o 3 6 1 1365.88 1563.95 115.67 o 4 6 1 475.03 411.27 98.91 o 5 6 1 2541.22 2146.30 224.29 o 6 6 1 3515.17 3696.57 267.72 o 7 6 1 1968.56 670.03 274.72 o -6 7 1 693.92 -637.64 661.56 o -5 7 1 170.50 151.95 293.56 o -4 7 1 93.11 212.22 81.83 o -3 7 1 2503.80 2214.22 561.39 o -2 7 1 1709.25 1677.93 271.70 o -1 7 1 1187.75 1031.86 199.90 o 0 7 1 126.49 128.25 231.73 o 1 7 1 672.75 927.72 81.59 o 2 7 1 11844.46 12531.08 571.48 o 3 7 1 1378.78 1279.13 345.43 o 4 7 1 2169.13 2951.10 173.66 o 5 7 1 2443.05 2369.20 213.30 o 6 7 1 28.82 228.69 98.46 o -5 8 1 2322.64 642.26 609.85 o -4 8 1 3402.31 4264.82 452.60 o -3 8 1 1912.54 2336.64 188.86 o -2 8 1 292.21 51.20 356.57 o -1 8 1 2078.66 2111.48 171.18 o 0 8 1 17520.48 18362.10 930.00 o 1 8 1 1.89 44.50 123.63 o 2 8 1 5511.20 6577.61 300.90 o 3 8 1 1111.71 1175.35 303.98 o 4 8 1 3.35 70.51 101.18 o 5 8 1 1305.35 1127.99 147.32 o -3 9 1 2156.30 2821.38 298.36 o -2 9 1 2467.03 2724.01 156.86 o -1 9 1 946.35 715.30 169.92 o 0 9 1 183.52 11.55 224.50 o 1 9 1 297.19 394.28 93.32 o 2 9 1 5177.99 5860.09 686.94 o 3 9 1 736.49 719.46 85.71 o -2 -9 2 4478.96 5235.56 336.52 o -1 -9 2 69.74 62.44 145.33 o 0 -9 2 15.84 4.93 145.23 o 1 -9 2 119.02 -53.78 246.21 o 2 -9 2 274.91 2235.66 995.58 o 3 -9 2 2541.68 2771.50 186.42 o -3 -8 2 7697.96 8838.41 515.26 o -2 -8 2 1759.89 2427.57 479.51 o -1 -8 2 8.43 1494.80 848.73 o 0 -8 2 7859.29 8936.62 542.96 o 1 -8 2 1106.78 1575.94 163.72 o 2 -8 2 36.17 4.23 166.71 o 3 -8 2 1503.32 1006.57 86.78 o 4 -8 2 1798.46 2255.32 260.88 o 5 -8 2 105.60 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