# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 040323b in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 525.92 _exptl_crystal_F_000 1704.00 _reflns_d_resolution_high 0.8401 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 13.3918 _cell_length_b 13.8741 _cell_length_c 15.2891 _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 11685.00 11756.68 224.22 o 4 0 0 29506.21 31511.78 341.83 o 6 0 0 143952.91 157257.48 1059.82 o 8 0 0 6291.45 6632.22 161.30 o 10 0 0 2756.12 2967.73 287.68 o 12 0 0 68.70 97.30 177.68 o 14 0 0 637.00 687.46 247.49 o 2 1 0 9826.31 10360.20 355.39 o 3 1 0 123990.10 127790.05 802.24 o 4 1 0 72407.32 78366.57 1254.53 o 5 1 0 1786.56 1841.36 57.10 o 6 1 0 48.64 60.36 48.13 o 7 1 0 9441.63 9797.85 151.23 o 8 1 0 826.83 816.53 58.73 o 9 1 0 6536.13 6725.21 168.45 o 10 1 0 1988.55 1947.54 118.71 o 11 1 0 2796.76 2844.89 145.78 o 12 1 0 7644.99 7953.74 243.24 o 13 1 0 1759.15 1554.86 200.36 o 14 1 0 44.90 34.45 156.17 o 15 1 0 24.99 2.39 171.52 o 0 2 0 32013.09 33628.24 621.89 o 1 2 0 49775.05 52519.05 1428.16 o 2 2 0 14435.48 15214.96 376.38 o 3 2 0 399.43 447.65 49.54 o 4 2 0 13067.85 12958.78 288.40 o 5 2 0 49735.33 49580.62 754.65 o 6 2 0 2184.06 2255.16 86.35 o 7 2 0 30493.04 31346.66 239.79 o 8 2 0 856.65 825.83 57.45 o 9 2 0 5631.78 5715.84 162.67 o 10 2 0 81.65 12.75 79.67 o 11 2 0 500.86 514.14 95.40 o 12 2 0 353.14 385.61 104.21 o 13 2 0 2105.91 2092.62 148.64 o 14 2 0 398.54 171.15 159.04 o 15 2 0 6976.34 7367.69 393.95 o 1 3 0 44836.13 48575.26 1156.73 o 2 3 0 5645.06 5108.28 214.91 o 3 3 0 208120.02 199938.38 2054.81 o 4 3 0 25938.85 26830.03 1432.39 o 5 3 0 901.85 1030.12 53.79 o 6 3 0 31884.86 31193.49 527.89 o 7 3 0 33484.80 32845.48 725.25 o 8 3 0 9312.15 9113.50 246.08 o 9 3 0 12270.22 13335.76 301.97 o 10 3 0 436.92 392.53 85.97 o 11 3 0 3265.91 3124.89 159.05 o 12 3 0 6558.85 6408.37 272.95 o 13 3 0 1090.29 1077.32 129.90 o 14 3 0 544.93 667.58 192.16 o 15 3 0 444.27 155.47 173.50 o 0 4 0 276595.31 296138.59 2356.42 o 1 4 0 1241.04 1170.49 51.25 o 2 4 0 3526.15 3788.48 132.13 o 3 4 0 286.99 253.74 32.30 o 4 4 0 3701.45 3707.79 120.25 o 5 4 0 309.38 233.58 59.84 o 6 4 0 53039.30 51795.85 1237.97 o 7 4 0 990.57 812.41 66.25 o 8 4 0 10711.28 9937.93 500.16 o 9 4 0 334.23 269.54 75.61 o 10 4 0 11203.13 11334.75 263.78 o 11 4 0 145.29 34.00 82.83 o 12 4 0 11097.88 11801.69 297.59 o 13 4 0 25.83 17.26 99.56 o 14 4 0 3.36 -68.36 93.72 o 15 4 0 243.87 434.96 189.89 o 1 5 0 4140.90 4088.53 257.83 o 2 5 0 9923.20 8822.24 168.69 o 3 5 0 6646.66 6123.01 144.47 o 4 5 0 14261.99 13930.56 233.48 o 5 5 0 15990.17 16623.66 303.69 o 6 5 0 30750.44 30658.32 828.03 o 7 5 0 4518.89 4228.78 168.53 o 8 5 0 17188.18 17074.06 453.70 o 9 5 0 5196.85 5230.19 181.18 o 10 5 0 146.48 107.80 82.88 o 11 5 0 6152.76 6546.82 223.95 o 12 5 0 13031.79 13599.37 325.23 o 13 5 0 2223.83 2013.15 156.95 o 14 5 0 1193.11 1082.06 138.44 o 15 5 0 702.48 750.90 141.28 o 0 6 0 3871.75 3691.42 142.07 o 1 6 0 56983.92 60172.89 1471.35 o 2 6 0 1599.70 1675.71 76.50 o 3 6 0 4878.27 4717.78 193.26 o 4 6 0 422.71 419.96 54.96 o 5 6 0 50504.95 48437.72 1961.92 o 6 6 0 8239.70 8098.05 193.68 o 7 6 0 1994.99 1725.70 112.38 o 8 6 0 1612.53 1576.70 155.64 o 9 6 0 4874.16 4618.31 298.10 o 10 6 0 2000.89 1878.82 134.97 o 11 6 0 2732.34 2603.15 158.74 o 12 6 0 1694.19 1816.71 145.87 o 13 6 0 1897.20 1689.00 151.87 o 14 6 0 1691.28 1792.91 163.37 o 2 7 0 5525.46 5156.97 131.50 o 3 7 0 76686.30 78924.70 2709.66 o 4 7 0 18118.88 16862.19 431.49 o 5 7 0 242.90 210.41 74.82 o 6 7 0 123.46 129.77 71.51 o 7 7 0 7085.71 7515.33 276.38 o 8 7 0 348.54 333.03 85.38 o 9 7 0 11482.08 11327.43 273.26 o 10 7 0 247.56 147.50 98.33 o 11 7 0 203.21 149.53 94.93 o 12 7 0 989.48 782.17 143.19 o 13 7 0 5036.95 5308.52 231.66 o 14 7 0 646.86 574.62 129.06 o 0 8 0 154786.63 138895.08 1523.00 o 1 8 0 970.52 775.23 86.36 o 2 8 0 1818.41 1798.10 131.32 o 3 8 0 5305.98 4686.01 136.81 o 4 8 0 2588.48 2325.16 138.75 o 5 8 0 12553.80 12093.48 655.02 o 6 8 0 20885.47 21057.30 1068.50 o 7 8 0 6246.20 6257.86 230.55 o 8 8 0 1436.41 1240.15 132.47 o 9 8 0 5667.95 5660.13 205.72 o 10 8 0 1592.30 1562.93 132.33 o 11 8 0 3340.43 3331.53 179.42 o 12 8 0 201.85 130.39 108.21 o 13 8 0 1198.98 1163.61 145.43 o 1 9 0 883.81 937.60 98.91 o 2 9 0 16231.75 16319.09 262.97 o 3 9 0 16390.12 15320.53 915.63 o 4 9 0 11510.98 10271.08 411.16 o 5 9 0 2526.60 2372.25 146.93 o 6 9 0 3988.24 4145.35 193.20 o 7 9 0 409.62 315.86 104.31 o 8 9 0 5957.28 5824.27 236.59 o 9 9 0 192.91 197.78 102.77 o 10 9 0 62.42 -13.43 101.42 o 11 9 0 5523.31 5342.17 259.67 o 12 9 0 5886.87 6001.23 253.41 o 13 9 0 708.56 731.69 133.88 o 0 10 0 13295.64 13017.38 494.97 o 1 10 0 14705.93 14939.40 309.12 o 2 10 0 488.64 556.61 115.24 o 3 10 0 28.21 26.33 83.98 o 4 10 0 567.20 520.56 99.47 o 5 10 0 3446.86 3242.22 175.80 o 6 10 0 5593.91 5400.92 246.94 o 7 10 0 15079.49 13901.63 735.88 o 8 10 0 2456.09 2431.69 172.51 o 9 10 0 212.12 64.31 114.31 o 10 10 0 1844.49 1796.04 174.91 o 11 10 0 17.05 33.56 110.30 o 12 10 0 669.92 781.27 157.18 o 1 11 0 4821.79 4874.39 321.89 o 2 11 0 1198.18 1156.71 160.02 o 3 11 0 22816.82 21390.73 511.48 o 4 11 0 9025.16 8919.91 282.20 o 5 11 0 427.61 126.24 94.60 o 6 11 0 0.37 -36.25 90.31 o 7 11 0 7180.68 6862.62 458.85 o 8 11 0 398.18 200.38 108.27 o 9 11 0 3488.23 3471.46 248.22 o 10 11 0 4604.63 4612.11 256.54 o 11 11 0 3332.71 3246.99 229.27 o 0 12 0 28839.79 31272.18 860.92 o 1 12 0 1968.83 2169.49 369.11 o 2 12 0 1377.42 1367.08 186.14 o 3 12 0 3.80 98.26 133.11 o 4 12 0 308.93 290.89 180.86 o 5 12 0 2232.78 1861.11 193.35 o 6 12 0 3134.38 2865.07 231.77 o 7 12 0 22.90 -62.95 102.24 o 8 12 0 7386.74 7549.82 430.87 o 9 12 0 124.26 123.78 139.36 o 10 12 0 149.03 40.72 152.47 o 1 13 0 2723.98 3100.58 239.09 o 2 13 0 2056.08 2203.71 335.27 o 3 13 0 107.03 -78.89 131.52 o 4 13 0 8798.35 9315.71 387.08 o 5 13 0 2950.40 2942.82 247.95 o 6 13 0 1362.28 1352.05 201.86 o 7 13 0 50.73 -17.49 132.07 o 8 13 0 1535.27 1126.69 186.18 o 9 13 0 12.84 -112.69 139.21 o 0 14 0 11116.93 11703.80 630.35 o 1 14 0 4780.31 5280.33 482.28 o 2 14 0 846.51 634.20 175.88 o 3 14 0 103.09 146.23 172.39 o 4 14 0 864.70 918.90 178.56 o 5 14 0 3702.48 3590.36 275.71 o 6 14 0 4178.88 4265.19 459.01 o 7 14 0 2639.82 2326.38 504.49 o 8 14 0 224.45 251.51 152.67 o 1 15 0 616.71 791.11 308.83 o 2 15 0 690.47 762.80 191.42 o 3 15 0 6881.83 7686.45 395.82 o 4 15 0 1518.35 1489.61 229.56 o 5 15 0 418.43 315.71 181.58 o 6 15 0 81.56 38.44 167.34 o 0 16 0 7607.02 9146.43 657.85 o 1 16 0 718.33 527.32 215.76 o 2 16 0 2970.74 3392.90 459.01 o 3 16 0 30.14 21.93 170.20 o 1 0 1 8679.04 9332.83 203.89 o 2 0 1 907.12 1064.03 70.02 o 3 0 1 8199.65 9484.42 184.22 o 4 0 1 4964.50 5476.85 119.88 o 5 0 1 26282.52 28025.94 738.55 o 6 0 1 34402.18 36921.68 417.96 o 7 0 1 19067.52 20065.82 271.44 o 8 0 1 2819.19 2524.54 82.89 o 9 0 1 5743.71 5888.31 140.55 o 10 0 1 280.36 237.68 66.24 o 11 0 1 3052.20 3211.73 130.62 o 12 0 1 2161.63 1832.98 196.65 o 13 0 1 3994.77 4298.56 293.06 o 14 0 1 4418.05 4986.38 319.82 o 15 0 1 1268.81 1303.66 211.55 o -15 1 1 1211.69 1051.63 205.70 o -14 1 1 426.81 285.56 158.55 o -13 1 1 1744.43 1817.04 216.84 o -12 1 1 5266.29 5310.42 376.52 o -11 1 1 5616.93 6060.25 290.92 o -10 1 1 8272.84 8278.97 185.15 o -9 1 1 10757.66 11309.96 182.26 o -8 1 1 4778.13 5067.55 104.26 o -7 1 1 11916.65 12938.53 148.06 o -6 1 1 13730.51 14924.52 193.45 o -5 1 1 4389.78 4588.64 88.61 o -4 1 1 22266.83 23868.39 490.28 o -3 1 1 7472.56 7813.40 254.43 o -2 1 1 1178.09 1208.98 36.15 o -1 1 1 1133.69 1174.14 33.74 o 1 1 1 999.22 1127.57 33.87 o 3 1 1 7550.07 8137.18 239.26 o 4 1 1 21142.58 23482.40 264.12 o 6 1 1 14016.00 15059.26 147.26 o 7 1 1 12493.42 13675.06 173.25 o 8 1 1 5285.35 5794.85 121.91 o 9 1 1 10032.82 10504.25 170.88 o 10 1 1 8314.64 8251.09 161.59 o 11 1 1 5552.37 5825.93 167.49 o 12 1 1 5199.63 5719.17 181.10 o 13 1 1 2081.82 1785.35 212.95 o 14 1 1 531.49 570.42 168.02 o 15 1 1 1126.08 1031.31 204.19 o -15 2 1 281.40 400.73 179.67 o -14 2 1 1945.59 1686.19 213.75 o -13 2 1 767.91 797.51 122.85 o -12 2 1 5959.22 6317.82 380.75 o -11 2 1 2212.95 1907.68 187.60 o -10 2 1 10904.28 11195.03 364.95 o -9 2 1 7896.92 8032.19 224.27 o -8 2 1 8931.33 9300.70 150.73 o -7 2 1 6255.10 6382.74 98.65 o -6 2 1 3731.87 3681.33 89.39 o -5 2 1 1923.90 1754.04 60.93 o -4 2 1 16604.78 16855.09 380.60 o -3 2 1 60456.65 61443.75 1666.39 o -2 2 1 1274.94 1627.90 97.42 o -1 2 1 592.17 765.44 85.19 o 0 2 1 3193.72 2930.62 215.76 o 1 2 1 492.12 724.38 36.51 o 3 2 1 61234.52 66172.90 993.88 o 4 2 1 16205.35 16634.74 174.45 o 5 2 1 2210.16 2063.74 73.68 o 6 2 1 4454.82 4641.07 113.05 o 7 2 1 5690.55 5777.00 135.26 o 8 2 1 9225.32 9506.47 251.88 o 9 2 1 8339.29 8671.61 163.49 o 10 2 1 10434.09 10993.28 192.72 o 11 2 1 2178.34 2198.18 119.68 o 12 2 1 5693.83 5977.79 236.27 o 13 2 1 855.74 881.13 179.47 o 14 2 1 2020.40 1898.82 230.65 o 15 2 1 217.79 369.09 186.80 o -15 3 1 693.91 654.59 204.77 o -14 3 1 1930.64 2102.20 163.61 o -13 3 1 186.37 222.09 102.68 o -12 3 1 2133.61 2274.90 191.19 o -11 3 1 1743.06 1824.16 192.09 o -10 3 1 5333.59 5580.22 273.12 o -9 3 1 9723.35 9759.89 1011.10 o -8 3 1 7964.50 7934.30 155.04 o -7 3 1 10929.09 11052.58 281.42 o -6 3 1 11966.39 11760.11 245.17 o -5 3 1 12279.59 11890.43 291.05 o -4 3 1 17202.89 16633.68 426.09 o -3 3 1 13255.52 14199.79 648.15 o -2 3 1 4780.52 4546.71 101.98 o -1 3 1 28272.14 25954.73 530.40 o 0 3 1 3816.05 3713.84 163.93 o 1 3 1 28294.41 29452.70 246.67 o 2 3 1 5502.75 5957.66 98.89 o 3 3 1 13647.33 14248.85 275.02 o 4 3 1 17555.63 17885.92 242.28 o 5 3 1 11927.32 12311.87 206.99 o 6 3 1 11865.07 11798.42 182.38 o 7 3 1 10364.92 10506.25 273.32 o 8 3 1 7667.48 7663.10 170.57 o 9 3 1 9302.76 9831.99 202.26 o 10 3 1 5618.07 5782.74 168.99 o 11 3 1 1849.60 1782.89 103.59 o 12 3 1 2134.63 2247.18 148.01 o 13 3 1 188.76 146.09 104.76 o 14 3 1 1762.64 1627.24 231.13 o 15 3 1 618.04 445.44 172.71 o -15 4 1 885.24 1099.37 210.11 o -14 4 1 592.01 482.94 123.28 o -13 4 1 962.22 937.20 128.73 o -12 4 1 924.76 701.34 117.74 o -11 4 1 1652.26 1601.90 192.51 o -10 4 1 2791.30 2269.10 191.99 o -9 4 1 2232.28 2106.71 176.32 o -8 4 1 1480.76 1632.84 152.39 o -7 4 1 1077.44 1054.77 84.29 o -6 4 1 6855.48 6734.08 285.41 o -5 4 1 370.17 321.27 51.02 o -4 4 1 8807.14 8445.35 138.45 o -3 4 1 10082.21 10834.80 327.87 o -2 4 1 36407.80 34552.85 2085.66 o -1 4 1 18525.74 18398.78 430.46 o 0 4 1 1353.71 1346.28 278.16 o 1 4 1 18495.42 19386.09 362.55 o 2 4 1 36784.85 37309.66 693.64 o 3 4 1 10244.62 10971.11 305.10 o 4 4 1 8376.04 8435.11 161.76 o 5 4 1 320.77 230.65 47.13 o 6 4 1 7018.91 6951.51 178.10 o 7 4 1 1128.30 1148.49 79.31 o 8 4 1 1538.02 1446.39 94.47 o 9 4 1 2506.00 2370.29 116.63 o 10 4 1 2549.08 2495.52 124.09 o 11 4 1 1777.38 1800.64 121.45 o 12 4 1 1015.61 1023.28 123.23 o 13 4 1 916.00 968.21 132.90 o 14 4 1 666.64 496.64 140.99 o 15 4 1 914.15 1003.91 274.99 o -15 5 1 241.67 273.11 120.44 o -14 5 1 314.37 260.18 115.54 o -13 5 1 12.74 47.16 99.16 o -12 5 1 106.08 78.71 94.97 o -11 5 1 663.65 599.51 107.72 o -10 5 1 976.05 1144.94 171.02 o -9 5 1 2858.03 2560.74 192.97 o -8 5 1 588.66 483.16 115.56 o -7 5 1 15161.70 16269.91 1326.28 o -6 5 1 9008.61 8670.49 428.28 o -5 5 1 11758.83 10411.87 165.09 o -4 5 1 7074.08 7184.81 150.18 o -3 5 1 6310.79 6290.68 147.84 o -2 5 1 15728.58 15524.60 688.52 o -1 5 1 21218.86 18500.17 370.17 o 0 5 1 18938.82 18765.59 270.95 o 1 5 1 21750.14 20469.74 797.78 o 2 5 1 15431.72 16382.68 360.43 o 3 5 1 6614.72 6605.49 138.29 o 4 5 1 7177.12 7219.20 235.03 o 5 5 1 11389.63 11256.96 183.53 o 6 5 1 9951.92 9762.68 291.77 o 7 5 1 14844.32 14592.99 357.08 o 8 5 1 662.79 476.57 74.26 o 9 5 1 2619.80 2495.80 121.25 o 10 5 1 1053.94 1122.07 107.15 o 11 5 1 658.73 602.78 105.39 o 12 5 1 82.34 -2.84 107.16 o 13 5 1 12.12 97.78 154.80 o 14 5 1 338.04 449.46 141.04 o 15 5 1 238.49 244.36 181.58 o -14 6 1 221.51 194.48 111.01 o -13 6 1 186.10 248.15 105.91 o -12 6 1 1023.59 1004.15 121.69 o -11 6 1 741.93 662.44 106.75 o -10 6 1 2545.38 2408.28 167.41 o -9 6 1 2693.71 2695.52 310.94 o -8 6 1 1328.31 1299.54 209.41 o -7 6 1 819.20 785.33 129.37 o -6 6 1 819.81 678.75 161.82 o -5 6 1 591.04 563.82 68.75 o -4 6 1 6195.53 5805.53 155.67 o -3 6 1 18316.29 17373.39 596.51 o -2 6 1 25206.92 22864.14 1317.81 o -1 6 1 12109.15 10134.27 302.48 o 0 6 1 3882.84 3781.71 140.38 o 1 6 1 11741.86 11232.23 267.38 o 2 6 1 25307.45 25758.24 321.63 o 3 6 1 18124.53 18205.16 354.62 o 4 6 1 6268.60 5703.56 194.95 o 5 6 1 772.50 712.56 79.24 o 6 6 1 951.86 766.41 71.00 o 7 6 1 853.12 874.55 79.78 o 8 6 1 1377.37 1239.56 93.12 o 9 6 1 2710.04 2631.85 129.04 o 10 6 1 2553.87 2508.57 133.17 o 11 6 1 684.00 638.99 108.96 o 12 6 1 949.39 816.18 121.28 o 13 6 1 253.82 159.27 109.41 o 14 6 1 194.62 188.40 133.63 o -14 7 1 926.55 1001.38 139.88 o -13 7 1 733.68 754.94 129.29 o -12 7 1 622.63 688.08 118.04 o -11 7 1 446.98 298.77 101.95 o -10 7 1 2753.77 2588.97 156.42 o -9 7 1 3465.25 3265.70 160.79 o -8 7 1 1663.95 1697.32 174.21 o -7 7 1 2620.74 2297.78 202.01 o -6 7 1 543.71 469.59 137.49 o -5 7 1 3254.63 2866.19 234.80 o -4 7 1 4321.59 4104.54 253.83 o -3 7 1 3924.79 3844.43 399.79 o -2 7 1 1942.01 1831.71 114.84 o -1 7 1 4543.00 4758.76 220.01 o 0 7 1 974.41 918.27 77.73 o 1 7 1 4324.68 3922.45 127.48 o 2 7 1 1952.86 1992.74 119.07 o 3 7 1 3580.90 3581.55 155.22 o 4 7 1 4433.98 4492.18 133.33 o 5 7 1 3233.98 3006.22 132.51 o 6 7 1 460.49 409.82 73.54 o 7 7 1 2715.67 2689.15 117.96 o 8 7 1 1725.12 1521.07 105.88 o 9 7 1 3375.23 3044.45 155.15 o 10 7 1 2803.96 2672.56 166.73 o 11 7 1 471.40 445.81 109.30 o 12 7 1 691.08 809.35 127.80 o 13 7 1 722.28 639.30 137.45 o 14 7 1 797.37 868.83 159.26 o -13 8 1 393.79 341.93 112.97 o -12 8 1 111.72 108.60 102.75 o -11 8 1 439.01 489.31 107.25 o -10 8 1 631.01 472.30 104.92 o -9 8 1 500.87 470.79 101.26 o -8 8 1 736.49 843.74 114.63 o -7 8 1 5019.56 4796.24 201.73 o -6 8 1 5228.09 4471.76 189.13 o -5 8 1 2387.89 1996.82 222.10 o -4 8 1 13058.88 11976.59 262.85 o -3 8 1 12824.96 12002.98 213.99 o -2 8 1 17730.75 16528.57 606.96 o -1 8 1 8801.62 8178.37 201.61 o 0 8 1 11415.08 10871.17 307.31 o 1 8 1 8970.77 8490.01 212.19 o 2 8 1 17596.13 17104.66 566.74 o 3 8 1 13641.03 13994.28 403.26 o 4 8 1 13013.58 12481.38 276.25 o 5 8 1 2374.87 2504.08 124.00 o 6 8 1 4885.27 4337.06 229.20 o 7 8 1 5149.52 5112.31 208.48 o 8 8 1 774.51 792.98 115.63 o 9 8 1 443.25 409.07 124.57 o 10 8 1 707.00 630.47 109.52 o 11 8 1 398.62 388.40 107.55 o 12 8 1 125.06 45.91 128.94 o 13 8 1 390.50 293.08 138.76 o -13 9 1 348.43 331.89 122.93 o -12 9 1 666.07 589.22 130.06 o -11 9 1 660.66 457.89 137.22 o -10 9 1 1595.89 1155.82 147.61 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