# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 080527B in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 340.65 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7486 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 5.6293 _cell_length_b 7.2853 _cell_length_c 14.1107 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 6397.97 6418.94 265.54 o 4 0 0 19754.30 20933.20 642.30 o 6 0 0 4091.30 4637.01 324.82 o 1 1 0 23340.47 24538.08 516.82 o 2 1 0 3415.26 3462.33 174.85 o 3 1 0 40362.91 42427.52 997.00 o 4 1 0 16.08 0.17 12.01 o 5 1 0 1730.31 1789.81 112.96 o 6 1 0 334.92 303.49 63.72 o 7 1 0 6289.24 6011.84 285.66 o 0 2 0 116044.78 113409.43 6623.44 o 1 2 0 7434.14 7832.61 177.06 o 2 2 0 3520.86 3546.39 89.12 o 3 2 0 1149.05 1250.82 48.14 o 4 2 0 13348.47 13570.91 341.70 o 5 2 0 3630.23 3585.15 132.48 o 6 2 0 2557.48 2601.25 246.49 o 7 2 0 60.20 76.80 92.35 o 1 3 0 10737.70 10369.41 284.17 o 2 3 0 24995.73 25464.50 644.00 o 3 3 0 12530.33 12157.02 276.20 o 4 3 0 870.39 911.85 47.59 o 5 3 0 1023.65 1135.18 69.72 o 6 3 0 2069.12 2069.82 217.69 o 7 3 0 3100.51 3028.97 258.63 o 0 4 0 19895.60 20820.11 550.92 o 1 4 0 21655.67 21781.55 568.81 o 2 4 0 1960.01 2033.67 85.71 o 3 4 0 2732.60 2715.00 101.30 o 4 4 0 3887.78 3929.63 147.64 o 5 4 0 8700.00 8134.05 262.36 o 6 4 0 823.75 850.44 95.71 o 1 5 0 2226.97 2302.14 89.90 o 2 5 0 25868.40 25216.38 660.68 o 3 5 0 1633.80 1617.98 70.71 o 4 5 0 2152.38 2150.36 105.41 o 5 5 0 95.52 60.77 30.52 o 6 5 0 3026.13 2924.00 284.41 o 0 6 0 809.35 844.63 167.93 o 1 6 0 15621.15 15831.02 446.24 o 2 6 0 658.33 633.02 60.43 o 3 6 0 2629.38 2539.60 98.81 o 4 6 0 98.10 87.60 33.68 o 5 6 0 6633.65 6352.83 230.78 o 1 7 0 14.20 17.41 24.48 o 2 7 0 12086.33 12223.19 367.95 o 3 7 0 177.57 168.20 41.40 o 4 7 0 1425.08 1440.51 180.17 o 5 7 0 20.86 -5.06 44.82 o 0 8 0 1134.53 1393.06 124.79 o 1 8 0 6040.68 6751.31 240.28 o 2 8 0 12.99 31.29 30.05 o 3 8 0 1259.32 1452.73 148.47 o 1 9 0 898.74 979.94 88.16 o 2 9 0 3710.78 4003.38 223.93 o 1 0 1 37716.63 38584.41 924.09 o 2 0 1 9748.17 9709.84 237.37 o 3 0 1 10179.94 10295.26 258.09 o 4 0 1 338.32 379.69 26.90 o 5 0 1 12422.82 13389.00 370.64 o 6 0 1 2571.68 2591.86 160.39 o 7 0 1 0.07 35.27 68.91 o -7 1 1 253.28 186.73 117.23 o -6 1 1 5210.02 5434.39 336.45 o -5 1 1 1932.70 2025.40 87.87 o -4 1 1 6229.14 6133.23 273.13 o -3 1 1 4350.57 4342.85 136.56 o -2 1 1 44944.45 46444.44 1094.01 o -1 1 1 21342.71 22597.36 483.14 o 0 1 1 730.45 786.33 39.18 o 1 1 1 21718.18 23107.67 535.85 o 2 1 1 46219.38 47634.78 1247.20 o 3 1 1 4302.33 4353.59 121.05 o 4 1 1 6094.72 6152.71 142.89 o 5 1 1 1826.32 2059.60 102.25 o 6 1 1 5154.58 5295.43 250.55 o 7 1 1 274.39 308.57 84.41 o -7 2 1 230.51 170.62 105.85 o -6 2 1 2421.69 3263.57 278.42 o -5 2 1 10281.74 10476.33 388.79 o -4 2 1 4187.91 4120.11 145.37 o -3 2 1 6692.18 6713.79 159.87 o -2 2 1 9878.24 9837.44 214.71 o -1 2 1 37654.28 38126.17 926.24 o 0 2 1 15125.48 15153.93 402.22 o 1 2 1 35126.99 35429.31 768.50 o 2 2 1 8737.81 8752.78 207.06 o 3 2 1 6204.72 6288.58 172.24 o 4 2 1 4683.21 4888.77 134.82 o 5 2 1 10136.69 10191.80 346.46 o 6 2 1 2560.93 2579.71 253.05 o 7 2 1 267.24 242.55 114.20 o -7 3 1 1646.83 1681.92 182.07 o -6 3 1 2328.52 2491.96 155.15 o -5 3 1 1342.18 1386.76 103.55 o -4 3 1 5449.28 5417.17 178.44 o -3 3 1 9262.63 8768.39 186.78 o -2 3 1 25079.29 25200.58 494.88 o -1 3 1 18707.22 18322.64 410.55 o 0 3 1 4245.25 3978.50 89.44 o 1 3 1 18148.65 18272.71 402.46 o 2 3 1 25812.64 25718.40 550.16 o 3 3 1 8883.87 8555.11 203.40 o 4 3 1 5475.59 5292.15 159.76 o 5 3 1 1320.19 1344.71 107.42 o 6 3 1 2222.17 2212.88 149.36 o -6 4 1 1719.37 1630.99 177.89 o -5 4 1 3867.84 3762.87 150.13 o -4 4 1 8062.51 7941.33 256.48 o -3 4 1 2933.93 2986.75 94.77 o -2 4 1 3314.42 3249.36 100.42 o -1 4 1 11916.89 11743.09 273.39 o 0 4 1 19319.41 20548.15 489.74 o 1 4 1 11053.72 10699.57 314.33 o 2 4 1 3128.29 2959.22 111.44 o 3 4 1 2788.96 2763.34 104.31 o 4 4 1 8738.33 8460.51 240.02 o 5 4 1 3744.70 3737.28 149.00 o 6 4 1 1869.79 1717.57 132.77 o -6 5 1 445.03 454.29 82.02 o -5 5 1 552.23 596.35 105.92 o -4 5 1 2760.76 2717.67 142.43 o -3 5 1 10778.20 10699.36 260.75 o -2 5 1 3522.01 3438.04 113.25 o -1 5 1 10155.20 10651.36 254.90 o 0 5 1 5509.74 5583.04 235.21 o 1 5 1 9784.07 9415.28 294.85 o 2 5 1 3601.66 3615.43 154.35 o 3 5 1 9879.27 9474.51 292.66 o 4 5 1 2673.67 2618.09 110.06 o 5 5 1 556.39 595.63 67.69 o 6 5 1 444.71 484.43 85.69 o -5 6 1 279.76 299.11 52.42 o -4 6 1 7013.67 6917.34 239.45 o -3 6 1 1760.45 1850.57 81.73 o -2 6 1 810.77 844.24 66.19 o -1 6 1 2165.74 2307.42 105.78 o 0 6 1 17863.67 19701.71 949.27 o 1 6 1 1914.17 1928.44 99.95 o 2 6 1 733.20 686.30 78.47 o 3 6 1 1826.31 1743.54 94.84 o 4 6 1 7528.61 7083.63 282.56 o 5 6 1 269.42 248.01 49.24 o -5 7 1 153.05 67.76 53.73 o -4 7 1 1326.31 1363.11 117.64 o -3 7 1 7941.22 7640.66 438.89 o -2 7 1 219.40 201.03 59.84 o -1 7 1 4948.09 5303.31 190.36 o 0 7 1 3491.37 3782.18 167.36 o 1 7 1 4790.54 4760.17 184.33 o 2 7 1 214.85 204.22 42.77 o 3 7 1 7384.85 6788.67 241.72 o 4 7 1 1266.20 1124.70 113.41 o 5 7 1 167.51 230.44 92.64 o -4 8 1 3232.55 3009.06 186.50 o -3 8 1 1092.07 996.78 107.88 o -2 8 1 640.58 640.29 68.77 o -1 8 1 1260.95 1468.80 95.92 o 0 8 1 8761.25 9783.68 317.21 o 1 8 1 1199.75 1214.41 90.67 o 2 8 1 603.77 631.07 67.74 o 3 8 1 1093.38 1076.28 88.50 o -2 9 1 1282.95 1444.01 132.36 o -1 9 1 1604.98 1517.60 147.94 o 0 9 1 1147.75 1359.33 113.00 o 1 9 1 1501.14 1628.78 109.02 o 2 9 1 1287.96 1248.94 161.96 o 0 0 2 25997.74 26046.07 1094.39 o 1 0 2 13497.37 13102.26 467.01 o 2 0 2 3048.10 2941.98 80.37 o 3 0 2 28604.46 29348.92 598.17 o 4 0 2 10139.45 10397.77 341.53 o 5 0 2 685.70 597.18 53.39 o 6 0 2 2254.21 2336.42 152.76 o 7 0 2 3980.10 3994.68 221.02 o -7 1 2 2322.02 2453.81 164.60 o -6 1 2 2649.28 2718.04 343.93 o -5 1 2 556.42 577.30 55.39 o -4 1 2 14685.73 14225.57 471.31 o -3 1 2 15108.99 15231.04 373.57 o -2 1 2 263.38 286.98 16.16 o -1 1 2 13214.57 13214.37 251.76 o 0 1 2 47915.45 51277.39 960.91 o 1 1 2 12172.95 12198.23 267.61 o 3 1 2 15201.64 15299.08 374.34 o 4 1 2 14956.70 15257.36 373.49 o 5 1 2 895.26 988.39 65.57 o 6 1 2 2634.52 2916.50 260.03 o 7 1 2 2195.31 2267.09 160.15 o -6 2 2 1981.93 2191.57 235.32 o -5 2 2 1642.44 1735.94 167.15 o -4 2 2 7230.58 7034.82 249.46 o -3 2 2 17153.87 17401.72 379.38 o -2 2 2 8579.70 8493.18 195.36 o -1 2 2 10656.97 10357.68 224.96 o 0 2 2 11255.07 10839.25 202.57 o 1 2 2 11480.53 11831.74 239.04 o 2 2 2 8306.46 8300.35 211.66 o 3 2 2 16598.29 16636.10 416.61 o 4 2 2 6482.19 6498.12 183.62 o 5 2 2 1745.02 1696.07 92.47 o 6 2 2 2101.04 2225.15 145.63 o 7 2 2 2724.73 2295.70 262.79 o -6 3 2 2077.34 2217.29 152.12 o -5 3 2 4340.28 4286.14 213.56 o -4 3 2 8100.60 7757.23 240.51 o -3 3 2 7276.18 6924.49 227.92 o -2 3 2 5185.58 4715.33 136.99 o -1 3 2 10219.42 9909.79 224.32 o 0 3 2 12005.22 11375.12 244.56 o 1 3 2 10083.14 9999.63 230.36 o 2 3 2 6221.34 5969.24 135.28 o 3 3 2 7267.74 6937.33 168.74 o 4 3 2 7882.06 7786.82 191.17 o 5 3 2 4697.29 4728.19 193.01 o 6 3 2 2025.06 2025.33 145.11 o -6 4 2 2101.49 2312.26 176.01 o -5 4 2 3384.07 3264.83 180.10 o -4 4 2 3216.83 3089.85 124.40 o -3 4 2 4995.53 4816.93 132.96 o -2 4 2 16151.23 15677.80 357.46 o -1 4 2 10175.10 10073.43 231.52 o 0 4 2 3226.15 3197.59 80.06 o 1 4 2 10410.87 10329.53 244.30 o 2 4 2 15475.49 14764.57 404.48 o 3 4 2 4713.63 4321.23 169.64 o 4 4 2 2923.13 2792.91 107.70 o 5 4 2 3372.00 3370.20 162.63 o 6 4 2 2190.50 2191.17 114.92 o -6 5 2 1401.01 1286.88 122.56 o -5 5 2 5264.54 5278.69 269.04 o -4 5 2 2793.20 2792.28 122.96 o -3 5 2 3575.48 3450.70 114.69 o -2 5 2 8091.71 7894.41 209.64 o -1 5 2 9941.61 10347.40 294.15 o 0 5 2 813.93 912.44 73.94 o 1 5 2 9611.70 9391.93 368.10 o 2 5 2 8288.03 8119.26 271.88 o 3 5 2 3726.26 3514.15 131.73 o 4 5 2 2708.79 2587.74 127.33 o 5 5 2 5461.88 4860.40 226.64 o 6 5 2 1298.07 1272.15 93.19 o -5 6 2 2874.82 2702.68 168.83 o -4 6 2 1314.57 1363.27 88.11 o -3 6 2 947.38 905.60 88.22 o -2 6 2 10843.86 10528.33 332.31 o -1 6 2 4978.64 5428.26 348.25 o 0 6 2 223.83 235.69 37.42 o 1 6 2 5348.53 5482.91 246.78 o 2 6 2 10575.04 10307.41 315.37 o 3 6 2 927.99 866.40 79.47 o 4 6 2 1196.26 1074.31 77.77 o 5 6 2 2725.90 2547.17 130.29 o -5 7 2 2922.88 2766.94 283.45 o -4 7 2 618.78 483.76 76.47 o -3 7 2 1486.82 1383.24 120.90 o -2 7 2 4470.19 4581.46 190.50 o -1 7 2 4972.85 5615.56 197.76 o 0 7 2 399.64 415.80 55.07 o 1 7 2 4794.71 4990.31 191.84 o 2 7 2 4403.18 4152.72 205.91 o 3 7 2 1685.31 1627.57 100.57 o 4 7 2 692.78 730.92 94.78 o -4 8 2 737.29 751.52 102.12 o -3 8 2 874.52 964.63 104.88 o -2 8 2 4365.37 4479.12 180.02 o -1 8 2 2072.36 2453.90 123.43 o 0 8 2 473.54 528.13 65.69 o 1 8 2 2108.42 2260.03 120.23 o 2 8 2 4099.79 4367.57 180.71 o 3 8 2 895.55 781.59 80.79 o -2 9 2 1585.23 1499.41 133.88 o -1 9 2 1808.55 2025.63 118.92 o 0 9 2 1567.03 1656.81 110.75 o 1 9 2 1831.41 1996.46 120.67 o 2 9 2 1618.93 1567.89 178.49 o 1 0 3 2530.79 2529.24 76.78 o 2 0 3 35707.77 34323.86 711.82 o 3 0 3 68.62 85.39 18.10 o 4 0 3 5396.64 5506.43 200.98 o 5 0 3 834.34 937.26 67.61 o 6 0 3 7286.27 7639.25 461.45 o 7 0 3 6.99 11.59 49.28 o -7 1 3 32.05 3.76 45.99 o -6 1 3 657.67 691.86 138.99 o -5 1 3 14806.61 15265.68 496.23 o -4 1 3 1329.24 1407.32 139.93 o -3 1 3 9517.07 9297.39 297.88 o -2 1 3 1302.09 1284.95 41.98 o -1 1 3 23772.35 23819.68 689.94 o 0 1 3 4128.69 4147.08 89.52 o 1 1 3 23114.28 22883.05 484.35 o 2 1 3 1607.15 1676.64 57.00 o 3 1 3 9091.45 8914.89 195.06 o 4 1 3 1141.41 1268.99 97.25 o 5 1 3 14589.04 15043.75 388.84 o 6 1 3 717.72 706.82 68.18 o 7 1 3 22.42 39.77 46.66 o -6 2 3 5099.74 5709.41 392.76 o -5 2 3 796.71 859.26 136.71 o -4 2 3 4370.24 4200.96 143.22 o -3 2 3 5353.68 5354.87 139.70 o -2 2 3 30522.59 29839.64 585.78 o -1 2 3 8724.69 8580.72 190.95 o 0 2 3 2782.37 2938.28 71.51 o 1 2 3 9534.77 9831.37 188.34 o 2 2 3 30328.94 30782.34 659.50 o 3 2 3 6291.10 6152.66 158.11 o 4 2 3 4077.22 4136.81 126.80 o 5 2 3 820.85 826.57 49.72 o 6 2 3 4900.88 4979.65 209.05 o -6 3 3 1931.48 1983.40 230.25 o -5 3 3 8262.35 8081.59 341.40 o -4 3 3 6975.92 6615.42 214.49 o -3 3 3 4338.47 4185.62 153.06 o -2 3 3 1986.84 1965.83 68.28 o -1 3 3 14152.93 13477.30 259.23 o 0 3 3 14949.36 14456.36 273.41 o 1 3 3 12850.45 13220.51 425.42 o 2 3 3 2116.90 2147.45 64.45 o 3 3 3 4185.92 4136.54 111.39 o 4 3 3 7100.52 6796.95 171.27 o 5 3 3 8198.07 8431.19 241.87 o 6 3 3 1932.63 2130.17 124.24 o -6 4 3 1519.71 1652.61 207.31 o -5 4 3 636.97 606.21 76.93 o -4 4 3 1321.36 1255.48 74.76 o -3 4 3 10500.16 10075.76 306.01 o -2 4 3 9976.20 9567.48 241.12 o -1 4 3 9564.22 9467.03 201.36 o 0 4 3 1465.27 1543.54 66.73 o 1 4 3 10773.15 10217.66 237.16 o 2 4 3 10182.34 10014.62 275.46 o 3 4 3 10959.71 10644.85 290.45 o 4 4 3 1128.45 1120.16 62.59 o 5 4 3 579.05 637.35 68.53 o 6 4 3 1472.15 1513.22 108.51 o -6 5 3 2133.73 2033.90 225.61 o -5 5 3 1468.68 1348.56 116.02 o -4 5 3 9025.26 8932.90 280.64 o -3 5 3 1102.27 1283.73 133.87 o -2 5 3 807.20 729.32 49.40 o -1 5 3 1711.85 1784.21 80.40 o 0 5 3 19617.78 19580.05 628.66 o 1 5 3 1491.13 1458.35 81.68 o 2 5 3 898.43 880.43 61.00 o 3 5 3 1147.78 1177.96 70.37 o 4 5 3 8959.57 8550.59 269.97 o 5 5 3 1513.24 1519.98 107.56 o 6 5 3 1996.35 1874.66 112.77 o -5 6 3 444.40 525.38 116.81 o -4 6 3 253.61 282.38 47.57 o -3 6 3 10032.17 10018.95 395.56 o -2 6 3 422.58 486.68 54.10 o -1 6 3 6401.21 6762.53 222.82 o 0 6 3 1135.92 1138.70 77.51 o 1 6 3 6776.28 6463.53 221.98 o 2 6 3 407.37 433.44 52.03 o 3 6 3 10021.79 9887.88 304.20 o 4 6 3 315.06 362.00 51.11 o 5 6 3 366.08 303.40 65.41 o -4 7 3 6062.20 5739.68 389.62 o -3 7 3 442.88 485.33 75.72 o -2 7 3 436.44 469.01 57.92 o -1 7 3 442.74 451.69 62.41 o 0 7 3 13689.64 14959.35 589.22 o 1 7 3 512.74 513.74 59.44 o 2 7 3 486.64 403.34 56.69 o 3 7 3 496.90 414.58 58.24 o 4 7 3 5893.53 5577.89 211.20 o -4 8 3 278.97 341.53 77.49 o -3 8 3 5028.32 4726.06 241.10 o -2 8 3 736.29 858.80 78.57 o -1 8 3 2861.33 3247.83 147.29 o 0 8 3 590.43 591.74 67.38 o 1 8 3 3042.81 3310.01 149.76 o 2 8 3 847.34 828.73 79.01 o 3 8 3 5020.31 4745.57 195.32 o -2 9 3 197.80 188.18 121.66 o -1 9 3 1226.47 1388.73 123.25 o 0 9 3 4529.79 4950.89 273.96 o 1 9 3 1184.44 1403.67 102.72 o 2 9 3 196.96 163.00 79.58 o 0 0 4 3100.63 3109.98 107.87 o 1 0 4 21976.14 21746.16 453.37 o 2 0 4 63.31 132.61 33.94 o 3 0 4 27412.23 26316.76 628.27 o 4 0 4 744.31 827.15 62.64 o 5 0 4 750.15 856.06 66.25 o 6 0 4 160.17 188.73 43.17 o 7 0 4 7445.12 8129.47 507.49 o -7 1 4 351.55 396.81 84.34 o -6 1 4 3604.06 3991.69 178.75 o -5 1 4 821.28 719.63 141.58 o -4 1 4 18462.68 19295.98 891.76 o -3 1 4 1549.90 1560.71 80.35 o -2 1 4 4202.15 4239.58 127.08 o -1 1 4 877.18 933.66 36.12 o 0 1 4 54831.04 56388.68 1060.17 o 1 1 4 751.41 764.63 32.91 o 2 1 4 4105.19 3963.91 102.42 o 3 1 4 1534.86 1520.21 57.49 o 4 1 4 18496.36 18103.51 455.64 o 5 1 4 756.12 740.58 47.85 o 6 1 4 3728.68 3661.04 171.08 o 7 1 4 366.80 308.13 103.86 o -6 2 4 1511.33 1452.16 193.09 o -5 2 4 1073.06 1189.62 90.76 o -4 2 4 1142.48 1192.88 119.41 o -3 2 4 15984.76 14998.04 535.50 o -2 2 4 6503.89 6466.55 143.64 o -1 2 4 13080.43 12772.97 246.86 o 0 2 4 3059.42 3073.33 75.45 o 1 2 4 13406.91 13578.03 262.96 o 2 2 4 6243.05 6295.54 138.04 o 3 2 4 17102.74 16873.85 397.56 o 4 2 4 1202.95 1292.45 57.46 o 5 2 4 1137.58 1167.82 61.78 o 6 2 4 1460.11 1530.38 98.51 o -6 3 4 1561.05 1813.86 223.49 o -5 3 4 5637.41 5499.34 248.70 o -4 3 4 8520.19 8179.47 329.24 o -3 3 4 2730.11 2567.20 139.88 o -2 3 4 1909.84 1830.12 60.77 o -1 3 4 9609.33 9230.35 188.77 o 0 3 4 21304.40 20867.29 414.19 o 1 3 4 9730.26 9408.74 218.14 o 2 3 4 1915.94 1941.46 55.41 o 3 3 4 2544.01 2457.76 77.11 o 4 3 4 8372.05 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