# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 040806A in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 768.59 _exptl_crystal_F_000 2368.00 _reflns_d_resolution_high 0.7991 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 27.9371 _cell_length_b 8.8277 _cell_length_c 19.0724 _cell_angle_alpha 90.000 _cell_angle_beta 93.974 _cell_angle_gamma 90.000 _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 590732.69 39.10 49.27 o 4 0 0 75903.39 77397.62 2315.12 o 6 0 0 238605.38 217153.38 6895.90 o 8 0 0 801.09 562.75 184.55 o 10 0 0 846.68 672.16 241.25 o 12 0 0 64759.93 71026.70 1699.04 o 14 0 0 22649.51 24140.21 1063.13 o 16 0 0 1443.26 1898.11 349.88 o 18 0 0 613.47 318.32 493.05 o 20 0 0 77.60 -261.77 440.46 o 22 0 0 805.19 1274.31 457.10 o 24 0 0 1434.18 2129.40 681.91 o 26 0 0 910.26 1336.05 787.87 o 28 0 0 4692.14 6596.20 1196.07 o 30 0 0 6458.86 7345.75 1158.93 o 32 0 0 3750.64 4155.96 1228.92 o 34 0 0 8213.69 9410.24 1457.65 o 1 1 0 346250.69 370104.28 21860.70 o 3 1 0 204160.06 214731.50 6218.10 o 5 1 0 26170.83 24719.70 668.77 o 7 1 0 16437.41 15030.04 416.97 o 9 1 0 6326.43 6209.08 214.47 o 11 1 0 3288.35 3443.35 196.63 o 13 1 0 8178.17 7642.32 282.05 o 15 1 0 13594.52 12213.65 378.93 o 17 1 0 6551.38 6011.51 304.83 o 19 1 0 905.23 682.24 269.65 o 21 1 0 917.81 877.25 296.45 o 23 1 0 28.67 -404.14 435.70 o 25 1 0 0.15 -317.10 856.10 o 27 1 0 645.04 2243.74 614.93 o 29 1 0 2669.46 2539.78 656.61 o 31 1 0 2688.17 4440.47 1168.90 o 33 1 0 3786.02 3273.48 926.80 o 0 2 0 36693.18 41249.00 947.29 o 2 2 0 143834.83 153669.81 2631.16 o 4 2 0 160424.34 176178.20 3012.64 o 6 2 0 19206.83 19872.61 444.80 o 8 2 0 2503.76 2380.44 213.45 o 10 2 0 193.51 244.70 140.64 o 12 2 0 692.30 473.00 217.90 o 14 2 0 15972.27 14780.17 405.54 o 16 2 0 19696.69 19454.43 503.89 o 18 2 0 5279.86 5235.27 332.64 o 20 2 0 4189.06 4338.80 364.97 o 22 2 0 951.75 1052.35 359.86 o 24 2 0 6.82 415.89 487.04 o 26 2 0 90.74 -246.18 565.78 o 28 2 0 596.63 563.90 586.29 o 30 2 0 2604.73 2755.51 675.11 o 32 2 0 2017.65 2731.24 752.19 o 34 2 0 2118.71 3839.61 858.30 o 1 3 0 2817.80 3118.83 120.65 o 3 3 0 46112.64 54268.36 877.03 o 5 3 0 31523.79 36178.25 1489.68 o 7 3 0 6461.89 7380.47 279.65 o 9 3 0 5.45 29.03 166.99 o 11 3 0 701.66 644.01 171.12 o 13 3 0 111.23 -58.25 182.53 o 15 3 0 7919.51 7870.57 324.76 o 17 3 0 4515.38 4324.31 305.73 o 19 3 0 2602.91 3386.72 316.26 o 21 3 0 1234.95 1391.76 693.27 o 23 3 0 1083.55 889.54 421.44 o 25 3 0 9.12 637.00 586.61 o 27 3 0 1015.61 1914.61 651.98 o 29 3 0 306.09 -148.83 812.31 o 31 3 0 298.10 645.68 671.09 o 33 3 0 521.45 539.17 811.98 o 0 4 0 2.76 41.12 259.43 o 2 4 0 1840.28 2124.99 137.96 o 4 4 0 185.84 218.43 135.55 o 6 4 0 219.79 509.78 423.09 o 8 4 0 20565.44 22449.51 672.71 o 10 4 0 16351.56 16718.57 495.40 o 12 4 0 2725.28 2851.58 279.39 o 14 4 0 959.61 805.77 228.89 o 16 4 0 256.56 45.61 248.74 o 18 4 0 802.16 221.05 274.37 o 20 4 0 1239.81 966.71 318.67 o 22 4 0 1316.59 1622.16 416.33 o 24 4 0 1023.36 956.40 493.74 o 26 4 0 646.75 1039.67 652.88 o 28 4 0 628.85 272.34 734.69 o 30 4 0 438.44 -290.35 807.42 o 32 4 0 245.41 751.72 844.93 o 1 5 0 50234.54 55546.25 948.07 o 3 5 0 15034.25 15628.11 341.16 o 5 5 0 19406.04 20195.33 467.24 o 7 5 0 6267.35 6099.16 321.02 o 9 5 0 5805.64 5668.37 501.81 o 11 5 0 7509.75 6956.49 373.48 o 13 5 0 1370.81 1785.40 290.37 o 15 5 0 6.96 -94.06 260.76 o 17 5 0 17.24 86.91 289.41 o 19 5 0 749.34 1116.18 384.37 o 21 5 0 112.93 -6.36 407.73 o 23 5 0 331.89 432.37 464.84 o 25 5 0 411.76 571.54 592.56 o 27 5 0 372.30 -54.89 768.12 o 29 5 0 2889.53 3209.20 879.95 o 31 5 0 1044.55 2424.21 1293.43 o 0 6 0 50998.67 49489.46 1751.49 o 2 6 0 46290.99 47092.12 862.46 o 4 6 0 28874.78 30158.93 779.44 o 6 6 0 14082.62 14510.80 423.47 o 8 6 0 5861.54 5614.25 415.70 o 10 6 0 3446.24 3008.66 306.45 o 12 6 0 5039.97 4616.93 376.98 o 14 6 0 1069.84 533.25 369.12 o 16 6 0 14.94 144.16 314.96 o 18 6 0 15.72 162.37 335.63 o 20 6 0 273.33 -197.12 406.57 o 22 6 0 1.54 224.17 715.34 o 24 6 0 0.36 447.34 660.32 o 26 6 0 10.07 157.18 1093.24 o 28 6 0 1505.01 -283.48 1220.71 o 1 7 0 51702.53 56232.89 1574.76 o 3 7 0 35408.28 38582.38 1216.69 o 5 7 0 22630.80 23532.75 594.49 o 7 7 0 3615.34 3561.40 305.51 o 9 7 0 246.88 405.38 285.22 o 11 7 0 60.40 -448.48 448.48 o 13 7 0 2612.92 2296.37 466.11 o 15 7 0 3742.29 4184.11 614.62 o 17 7 0 1122.63 678.90 435.27 o 19 7 0 2063.17 2121.72 610.02 o 21 7 0 1600.89 726.39 643.90 o 23 7 0 663.43 476.99 718.01 o 25 7 0 0.36 1119.06 840.16 o 0 8 0 22099.71 21269.71 1242.21 o 2 8 0 21567.87 22917.97 937.78 o 4 8 0 16456.14 15305.43 1427.16 o 6 8 0 11053.21 12304.00 707.05 o 8 8 0 5770.49 5739.41 578.86 o 10 8 0 265.64 553.25 506.35 o 12 8 0 655.31 -333.63 472.60 o 14 8 0 1180.76 652.81 383.43 o 16 8 0 2066.34 1970.52 485.75 o 18 8 0 2462.53 2505.36 660.34 o 20 8 0 1911.75 426.66 690.20 o 22 8 0 1458.95 1586.66 792.34 o 24 8 0 280.87 169.30 1274.67 o 1 9 0 8656.56 10121.86 677.93 o 3 9 0 10387.91 11070.04 720.33 o 5 9 0 8928.25 9981.24 732.76 o 7 9 0 1693.71 2082.76 530.68 o 9 9 0 17.00 -177.56 505.82 o 11 9 0 172.23 200.23 781.81 o 13 9 0 971.23 657.41 561.82 o 15 9 0 2512.06 2907.99 531.20 o 17 9 0 2796.27 1982.26 705.76 o 19 9 0 2389.20 1768.60 779.93 o 0 10 0 2443.89 2073.09 892.27 o 2 10 0 1978.37 2198.03 971.44 o 4 10 0 401.63 151.52 615.15 o 6 10 0 26.18 -586.02 586.02 o 8 10 0 12.03 43.88 606.46 o 10 10 0 1476.61 2184.85 672.43 o 12 10 0 3219.14 1750.70 685.59 o 14 10 0 2906.09 2163.02 879.95 o 1 11 0 273.30 -709.96 709.96 o 3 11 0 29.87 -151.19 1062.16 o -33 1 1 254.97 671.38 775.80 o -31 1 1 583.32 310.69 619.39 o -29 1 1 3723.32 4151.19 735.21 o -27 1 1 5526.02 4633.88 699.00 o -25 1 1 1743.40 2136.68 566.46 o -23 1 1 4746.55 4434.88 461.18 o -21 1 1 8651.11 8398.08 405.64 o -19 1 1 3292.12 2805.04 284.89 o -17 1 1 10710.90 10428.38 389.29 o -15 1 1 7225.29 7292.88 404.70 o -13 1 1 3154.64 4220.57 483.86 o -11 1 1 11211.29 10114.60 302.67 o -9 1 1 6881.50 6886.47 321.12 o -7 1 1 2112.09 2003.06 271.22 o -5 1 1 296.71 138.76 90.76 o -3 1 1 838.52 719.87 98.95 o -1 1 1 286.26 299.48 73.04 o 1 1 1 8193.75 7888.50 222.55 o 3 1 1 1636.52 1394.09 79.66 o 5 1 1 11.63 -33.60 82.57 o 7 1 1 1191.09 821.67 102.54 o 9 1 1 52.50 320.73 118.61 o 11 1 1 14568.82 13510.30 337.70 o 13 1 1 25768.24 25145.31 650.26 o 15 1 1 19775.88 17823.98 520.17 o 17 1 1 20086.97 19154.15 503.45 o 19 1 1 3295.64 2925.29 279.25 o 21 1 1 384.90 772.45 327.28 o 23 1 1 155.63 25.56 465.02 o 25 1 1 48.93 281.07 522.40 o 27 1 1 447.36 1858.35 1126.87 o 29 1 1 203.69 244.91 612.53 o 31 1 1 26.28 -783.53 783.53 o 33 1 1 275.81 197.64 1402.52 o -34 2 1 324.84 -359.00 741.13 o -32 2 1 2443.29 2026.95 1153.85 o -30 2 1 3069.95 3197.74 640.65 o -28 2 1 10607.81 12398.22 876.43 o -26 2 1 23878.99 25463.64 1321.59 o -24 2 1 12208.31 11823.21 618.97 o -22 2 1 19637.38 18358.63 572.02 o -20 2 1 27932.70 28307.22 701.51 o -18 2 1 22556.56 22234.51 578.44 o -16 2 1 18596.70 17079.35 479.33 o -14 2 1 18376.61 18405.71 524.77 o -12 2 1 1031.63 577.24 210.35 o -10 2 1 25052.25 28287.24 636.55 o -8 2 1 4780.02 5260.65 218.73 o -6 2 1 47.80 80.19 120.67 o -4 2 1 816.85 1084.61 118.99 o -2 2 1 15553.39 17169.15 434.75 o 0 2 1 24582.61 27224.31 474.57 o 2 2 1 207627.17 234751.13 4467.28 o 4 2 1 135350.52 150647.20 5186.64 o 6 2 1 39592.33 42262.15 716.92 o 8 2 1 100035.09 97191.53 1522.46 o 10 2 1 76418.25 77927.40 1269.92 o 12 2 1 114291.66 115273.44 1831.40 o 14 2 1 59111.10 56784.20 1018.55 o 16 2 1 33463.23 32330.58 1019.13 o 18 2 1 23174.27 22588.43 569.14 o 20 2 1 6320.89 5602.74 336.17 o 22 2 1 3427.97 3490.47 402.41 o 24 2 1 83.54 634.10 506.19 o 26 2 1 29.11 89.37 569.90 o 28 2 1 57.68 -139.99 580.76 o 30 2 1 1.07 446.00 697.55 o 32 2 1 5.35 152.81 749.15 o 34 2 1 12.97 712.50 1368.11 o -33 3 1 1665.45 1444.88 797.81 o -31 3 1 4261.26 5099.88 814.12 o -29 3 1 6043.52 6901.72 971.25 o -27 3 1 21953.07 23452.63 1130.20 o -25 3 1 30139.44 32255.94 1007.91 o -23 3 1 16301.81 14550.41 995.22 o -21 3 1 18418.28 18446.32 568.69 o -19 3 1 21926.51 19916.02 567.13 o -17 3 1 22336.54 21454.91 649.58 o -15 3 1 8938.86 8583.11 335.69 o -13 3 1 3265.24 3091.59 226.29 o -11 3 1 420.03 26.14 300.15 o -9 3 1 8482.89 8685.40 313.81 o -7 3 1 2598.09 2570.12 185.64 o -5 3 1 54185.09 58112.68 1112.47 o -3 3 1 53885.86 60185.74 964.54 o -1 3 1 29149.95 33233.88 567.67 o 1 3 1 178.36 229.80 135.14 o 3 3 1 116300.45 133037.17 2343.37 o 5 3 1 95190.67 102560.38 1849.32 o 7 3 1 124204.34 137922.28 2442.15 o 9 3 1 159250.19 169163.39 4202.86 o 11 3 1 64332.92 62918.20 1092.19 o 13 3 1 78342.85 77042.42 1316.78 o 15 3 1 59383.55 57044.98 1874.70 o 17 3 1 13780.70 12619.09 420.47 o 19 3 1 11184.90 10913.98 429.60 o 21 3 1 8048.28 7159.40 584.24 o 23 3 1 181.49 155.28 372.35 o 25 3 1 80.92 -328.88 563.14 o 27 3 1 128.94 -142.66 624.47 o 29 3 1 769.20 725.44 633.35 o 31 3 1 140.68 -248.28 736.63 o 33 3 1 180.28 782.28 860.20 o -32 4 1 2028.39 1316.71 824.96 o -30 4 1 5961.65 5437.93 835.62 o -28 4 1 11248.87 11926.21 1719.04 o -26 4 1 17081.41 16311.13 2330.96 o -24 4 1 19786.19 20813.02 822.90 o -22 4 1 16242.64 16817.01 704.22 o -20 4 1 20639.61 20207.79 601.40 o -18 4 1 25256.75 23843.21 714.54 o -16 4 1 17519.71 16822.57 498.77 o -14 4 1 6013.83 5594.35 303.04 o -12 4 1 1.67 319.21 228.57 o -10 4 1 1619.67 1397.33 231.32 o -8 4 1 21113.46 21161.88 553.56 o -6 4 1 50268.23 53993.69 1088.17 o -4 4 1 27139.37 30471.29 579.26 o -2 4 1 16872.15 19184.94 357.45 o 0 4 1 804.76 825.25 134.30 o 2 4 1 7628.90 7325.63 202.77 o 4 4 1 56509.89 60131.68 1013.31 o 6 4 1 113636.52 119814.96 2181.88 o 8 4 1 55303.30 58397.99 1182.52 o 10 4 1 63867.15 63926.15 2548.84 o 12 4 1 68622.20 69788.13 1230.03 o 14 4 1 40001.34 41208.25 837.68 o 16 4 1 28423.96 29088.67 677.36 o 18 4 1 16121.57 15708.40 496.02 o 20 4 1 10970.07 10682.83 542.27 o 22 4 1 1223.91 1309.40 426.43 o 24 4 1 232.91 -285.50 565.35 o 26 4 1 493.89 1207.16 662.32 o 28 4 1 1954.32 210.04 1156.39 o 30 4 1 1902.85 1104.00 772.40 o 32 4 1 765.39 462.18 807.08 o -31 5 1 2770.73 2837.50 1277.01 o -29 5 1 3780.86 3638.27 1085.03 o -27 5 1 4957.90 6867.16 1213.67 o -25 5 1 12489.06 13762.24 717.29 o -23 5 1 22765.49 23941.04 863.00 o -21 5 1 22427.14 23073.83 687.53 o -19 5 1 9962.54 10348.16 474.77 o -17 5 1 8478.39 8554.70 408.17 o -15 5 1 9002.40 8810.51 470.90 o -13 5 1 3991.58 4257.25 574.16 o -11 5 1 21361.05 22471.49 553.42 o -9 5 1 25006.54 25912.55 682.62 o -7 5 1 60914.41 65790.39 1587.53 o -5 5 1 35878.27 39043.53 735.39 o -3 5 1 5288.76 5517.20 209.88 o -1 5 1 77.97 -159.19 159.19 o 1 5 1 5011.54 5193.98 201.63 o 3 5 1 14224.25 14949.14 332.60 o 5 5 1 30736.91 32903.65 660.50 o 7 5 1 39967.18 44117.05 1580.47 o 9 5 1 27408.24 31270.78 1023.89 o 11 5 1 28719.21 28427.65 736.71 o 13 5 1 37322.16 36779.46 793.29 o 15 5 1 24626.42 24972.88 636.60 o 17 5 1 9068.69 8556.82 401.09 o 19 5 1 3743.24 2958.36 433.74 o 21 5 1 940.08 744.05 425.37 o 23 5 1 655.58 47.78 458.48 o 25 5 1 271.12 -423.99 660.60 o 27 5 1 2428.18 2128.55 697.26 o 29 5 1 973.21 1434.20 751.00 o -28 6 1 900.18 423.45 1188.65 o -26 6 1 1674.19 2140.39 751.29 o -24 6 1 4427.51 6042.85 750.69 o -22 6 1 8178.32 7519.13 809.37 o -20 6 1 5897.59 5611.72 503.93 o -18 6 1 2299.43 1412.80 400.43 o -16 6 1 45.28 -229.39 448.11 o -14 6 1 25.12 -32.00 376.86 o -12 6 1 2111.31 2591.54 289.16 o -10 6 1 17272.96 17505.04 576.63 o -8 6 1 22796.36 23095.31 666.67 o -6 6 1 21840.01 22334.27 536.87 o -4 6 1 12265.68 12712.40 340.36 o -2 6 1 1323.06 1245.66 209.81 o 0 6 1 90.22 226.41 196.84 o 2 6 1 793.40 318.55 196.90 o 4 6 1 2079.69 1930.24 227.50 o 6 6 1 2215.09 1918.33 233.33 o 8 6 1 7506.37 7286.97 458.66 o 10 6 1 7558.16 7353.52 409.84 o 12 6 1 4808.51 4187.39 383.42 o 14 6 1 6734.50 6398.90 381.10 o 16 6 1 7760.84 8061.10 426.71 o 18 6 1 4127.72 3667.01 691.34 o 20 6 1 1649.23 1426.90 487.17 o 22 6 1 1476.22 789.50 490.75 o 24 6 1 43.50 -521.55 521.55 o 26 6 1 1443.76 1672.31 1199.59 o 28 6 1 2196.97 -340.56 1240.65 o -27 7 1 130.48 98.92 1273.10 o -25 7 1 1164.81 1384.41 797.64 o -23 7 1 1480.57 675.10 701.49 o -21 7 1 1405.94 750.56 631.01 o -19 7 1 359.09 443.27 449.51 o -17 7 1 519.97 383.47 427.93 o -15 7 1 2083.73 2216.18 516.62 o -13 7 1 4600.47 4634.81 541.56 o -11 7 1 4183.92 3375.51 788.26 o -9 7 1 5019.97 5008.31 367.22 o -7 7 1 8924.25 9014.53 439.85 o -5 7 1 10567.45 10352.09 1460.20 o -3 7 1 6665.18 5739.13 826.77 o -1 7 1 379.83 -370.74 370.74 o 1 7 1 187.10 -121.71 258.66 o 3 7 1 1446.97 1569.62 312.40 o 5 7 1 174.48 -161.47 234.63 o 7 7 1 1432.07 1600.84 276.97 o 9 7 1 2540.79 2416.19 327.67 o 11 7 1 17.18 229.44 457.64 o 13 7 1 17.12 47.73 511.36 o 15 7 1 130.29 342.86 382.14 o 17 7 1 0.44 -297.39 502.05 o 19 7 1 73.70 437.58 595.43 o 21 7 1 0.51 -270.31 660.89 o 23 7 1 176.95 910.47 740.11 o 25 7 1 699.06 477.41 1228.14 o -24 8 1 71.11 -843.02 843.02 o -22 8 1 115.51 46.00 737.61 o -20 8 1 146.84 1047.05 702.04 o -18 8 1 33.83 315.58 498.54 o -16 8 1 1255.37 2297.38 599.04 o -14 8 1 1418.83 1774.56 545.61 o -12 8 1 1964.50 1843.96 844.95 o -10 8 1 5367.29 4390.91 832.83 o -8 8 1 6179.47 5821.07 898.13 o -6 8 1 5170.82 4321.06 529.19 o -4 8 1 5937.93 5872.40 819.54 o -2 8 1 5453.64 4880.17 523.30 o 0 8 1 1505.94 1079.62 569.69 o 2 8 1 1554.78 1060.98 489.53 o 4 8 1 1858.57 1960.76 409.68 o 6 8 1 1219.63 1233.07 479.76 o 8 8 1 1980.81 2138.38 471.79 o 10 8 1 384.73 -107.48 367.93 o 12 8 1 879.49 493.81 480.42 o 14 8 1 5175.20 4460.62 397.87 o 16 8 1 3826.89 3324.05 518.67 o 18 8 1 1124.12 1377.70 648.63 o 20 8 1 334.46 -248.99 712.52 o 22 8 1 626.99 611.32 786.31 o -19 9 1 636.08 824.83 742.19 o -17 9 1 388.96 537.47 550.75 o -15 9 1 821.08 623.82 970.27 o -13 9 1 1018.31 1643.39 462.93 o -11 9 1 301.34 1075.56 526.98 o -9 9 1 719.33 726.32 550.36 o -7 9 1 512.86 111.10 493.12 o -5 9 1 12.95 -184.85 487.76 o -3 9 1 32.69 320.59 516.58 o -1 9 1 195.30 -357.60 844.76 o 1 9 1 556.41 1401.15 529.88 o 3 9 1 873.50 235.49 480.62 o 5 9 1 2667.97 2857.76 661.97 o 7 9 1 3634.07 3952.34 600.16 o 9 9 1 1385.83 1650.04 524.82 o 11 9 1 1784.90 1990.12 604.04 o 13 9 1 3092.75 3073.65 598.57 o 15 9 1 3582.84 2655.99 678.96 o 17 9 1 2290.52 913.77 1046.71 o 19 9 1 1063.37 531.05 1387.86 o -14 10 1 126.21 530.17 857.27 o -12 10 1 10.16 236.21 920.03 o -10 10 1 182.78 245.30 1266.85 o -8 10 1 322.93 200.39 611.38 o -6 10 1 178.56 -564.07 564.07 o -4 10 1 58.44 -115.04 548.12 o -2 10 1 2.84 110.22 597.72 o 0 10 1 348.83 84.90 568.14 o 2 10 1 1580.49 1151.47 540.90 o 4 10 1 2071.64 815.21 722.77 o 6 10 1 1601.09 883.65 590.04 o 8 10 1 3483.95 2267.93 662.20 o 10 10 1 4938.86 4946.78 775.75 o 12 10 1 4411.36 5297.18 761.65 o 14 10 1 4668.62 6060.20 786.49 o -1 11 1 63.43 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