# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a in C c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 332.48 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.8380 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' _cell_length_a 8.0131 _cell_length_b 29.8329 _cell_length_c 8.4860 _cell_angle_alpha 90.000 _cell_angle_beta 110.914 _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 -10 2801.32 2720.92 430.89 o 4 0 -10 1836.90 1554.90 333.48 o 3 1 -10 286.83 209.53 134.34 o 4 2 -10 48.15 297.81 149.38 o 3 3 -10 28.27 285.03 154.88 o 4 4 -10 1010.32 1324.38 227.74 o 3 5 -10 773.70 827.19 272.75 o -1 1 -9 282.26 444.60 252.64 o 1 1 -9 197.78 271.03 354.48 o 3 1 -9 976.55 1019.87 184.17 o 5 1 -9 1086.97 1269.54 209.07 o 7 1 -9 435.01 595.20 188.16 o 0 2 -9 2783.59 2363.69 503.23 o 2 2 -9 4301.91 4281.52 352.43 o 4 2 -9 596.91 781.78 167.89 o 6 2 -9 595.99 719.53 185.94 o 1 3 -9 730.33 664.32 172.67 o 3 3 -9 684.01 1162.88 198.59 o 5 3 -9 686.58 789.96 284.36 o 7 3 -9 602.48 794.54 201.81 o 0 4 -9 371.76 524.69 263.35 o 2 4 -9 65.34 -11.52 223.67 o 4 4 -9 77.86 152.31 127.94 o 6 4 -9 251.95 348.43 161.27 o 1 5 -9 41.82 287.33 139.71 o 3 5 -9 37.33 337.52 130.40 o 5 5 -9 483.44 793.35 189.38 o 0 6 -9 1269.80 935.44 189.99 o 2 6 -9 2172.17 2129.83 257.90 o 4 6 -9 284.05 366.74 137.88 o 6 6 -9 214.32 509.43 301.03 o 1 7 -9 1904.97 1840.77 247.80 o 3 7 -9 1504.64 1368.60 212.00 o 5 7 -9 450.17 472.15 161.22 o 0 8 -9 639.10 883.93 195.60 o 2 8 -9 260.64 286.88 273.01 o 4 8 -9 719.26 789.14 197.61 o 6 8 -9 900.16 826.60 234.02 o 1 9 -9 330.48 689.20 175.02 o 3 9 -9 618.70 728.28 173.42 o 5 9 -9 220.07 289.15 195.81 o 0 10 -9 287.12 616.52 284.83 o 2 10 -9 193.62 262.23 140.14 o 4 10 -9 1.25 270.63 388.46 o 6 10 -9 4.11 335.34 231.17 o 1 11 -9 1430.15 1349.98 275.28 o 3 11 -9 964.29 1074.09 186.30 o 5 11 -9 317.76 703.60 309.89 o 2 12 -9 543.26 681.96 189.64 o 4 12 -9 903.73 747.98 247.79 o 1 13 -9 539.99 763.01 187.81 o 3 13 -9 421.94 625.09 242.09 o 5 13 -9 52.92 215.88 157.88 o 2 14 -9 289.07 400.33 156.77 o 4 14 -9 293.21 442.21 170.93 o 3 15 -9 206.55 396.23 184.58 o 0 0 -8 5195.33 4867.01 517.00 o 2 0 -8 2168.25 2226.30 357.65 o 4 0 -8 2280.75 3351.05 419.49 o 6 0 -8 313.54 728.06 263.30 o 8 0 -8 259.13 609.66 257.50 o -1 1 -8 1714.42 1941.65 239.35 o 1 1 -8 1748.15 1849.41 525.18 o 3 1 -8 658.68 438.49 129.28 o 5 1 -8 782.99 829.96 179.01 o 7 1 -8 465.33 852.37 189.24 o 0 2 -8 106.10 165.02 134.56 o 2 2 -8 364.77 494.76 142.25 o 4 2 -8 397.92 807.09 226.05 o 6 2 -8 137.37 341.41 148.93 o 8 2 -8 124.97 83.05 145.75 o -1 3 -8 300.03 480.90 154.14 o 1 3 -8 50.92 184.13 130.50 o 3 3 -8 1667.59 1825.26 231.03 o 5 3 -8 759.17 1104.77 300.55 o 7 3 -8 470.10 807.06 238.87 o -2 4 -8 1384.29 1480.82 337.07 o 0 4 -8 3989.29 4295.62 343.17 o 2 4 -8 2208.30 2336.23 262.82 o 4 4 -8 1754.48 1727.98 368.41 o 6 4 -8 401.35 467.69 165.53 o 8 4 -8 388.18 712.13 291.06 o -1 5 -8 2538.39 2307.98 262.34 o 1 5 -8 4027.55 4367.19 338.91 o 3 5 -8 1709.78 2176.29 636.46 o 5 5 -8 1582.69 2260.35 366.09 o 7 5 -8 155.69 436.20 172.28 o -2 6 -8 778.38 669.07 262.98 o 0 6 -8 1086.18 1418.91 314.59 o 2 6 -8 1090.62 1283.60 197.58 o 4 6 -8 1936.40 2336.55 253.74 o 6 6 -8 710.85 649.09 171.46 o -1 7 -8 65.65 282.61 250.64 o 1 7 -8 315.83 524.55 173.81 o 3 7 -8 868.08 832.19 167.22 o 5 7 -8 26.17 126.74 248.63 o 7 7 -8 333.27 354.20 170.07 o -2 8 -8 656.51 1123.38 322.19 o 0 8 -8 929.59 752.30 176.13 o 2 8 -8 939.94 1297.76 298.50 o 4 8 -8 503.58 884.71 193.86 o 6 8 -8 235.37 562.74 181.10 o -1 9 -8 1245.84 2015.65 396.17 o 1 9 -8 1967.94 1917.90 240.52 o 3 9 -8 1023.09 1029.06 178.25 o 5 9 -8 1335.53 1661.59 238.43 o 7 9 -8 150.06 -43.08 149.98 o -2 10 -8 1840.18 2063.46 428.78 o 0 10 -8 1814.34 2350.24 272.19 o 2 10 -8 2485.63 2438.53 272.81 o 4 10 -8 2153.32 1974.18 253.04 o 6 10 -8 1048.68 1363.53 225.84 o -1 11 -8 260.43 752.23 342.24 o 1 11 -8 1262.33 940.09 194.28 o 3 11 -8 1222.01 1467.75 222.27 o 5 11 -8 532.76 817.66 406.77 o 7 11 -8 369.49 440.07 263.62 o 0 12 -8 16.12 225.59 135.61 o 2 12 -8 39.38 195.22 127.79 o 4 12 -8 75.36 130.22 121.88 o 6 12 -8 80.78 264.91 159.89 o -1 13 -8 1005.96 1601.34 377.06 o 1 13 -8 1006.16 1277.40 212.94 o 3 13 -8 492.90 615.87 164.43 o 5 13 -8 557.47 874.84 194.52 o 7 13 -8 96.96 154.60 264.46 o 0 14 -8 1330.91 2097.65 423.39 o 2 14 -8 1096.92 1103.99 270.85 o 4 14 -8 1500.42 2063.17 260.34 o 6 14 -8 865.88 1207.35 227.52 o -1 15 -8 591.86 726.06 340.87 o 1 15 -8 2599.58 2193.53 272.31 o 3 15 -8 1491.94 1185.82 210.49 o 5 15 -8 322.92 352.99 143.90 o 0 16 -8 166.79 376.01 272.90 o 2 16 -8 525.28 749.04 312.22 o 4 16 -8 159.09 271.47 155.25 o 6 16 -8 15.16 246.51 226.47 o 1 17 -8 165.03 184.39 182.43 o 3 17 -8 124.90 222.78 143.88 o 5 17 -8 173.57 279.37 416.38 o 0 18 -8 499.57 894.91 355.75 o 2 18 -8 62.88 244.02 225.10 o 4 18 -8 345.19 776.23 303.88 o 1 19 -8 982.60 1014.84 390.68 o 3 19 -8 827.17 1066.31 209.54 o 5 19 -8 234.30 686.24 191.70 o 2 20 -8 985.29 992.16 218.50 o 4 20 -8 324.50 372.33 178.68 o 3 21 -8 32.76 327.39 199.88 o -1 1 -7 3120.86 3382.31 292.95 o 1 1 -7 57.39 115.35 119.56 o 3 1 -7 1887.81 2037.51 254.01 o 5 1 -7 1072.06 1702.03 225.11 o 7 1 -7 956.77 1255.95 225.47 o -2 2 -7 4285.92 3580.90 452.94 o 0 2 -7 4964.68 4439.21 286.43 o 2 2 -7 7165.66 6668.18 482.02 o 4 2 -7 3130.20 3370.12 285.17 o 6 2 -7 5.63 93.12 126.32 o 8 2 -7 654.29 491.67 257.60 o -1 3 -7 5304.63 4358.40 301.94 o 1 3 -7 237.48 392.49 132.71 o 3 3 -7 3784.91 3937.91 275.84 o 5 3 -7 1872.17 2421.81 254.73 o 7 3 -7 1251.07 1183.73 202.86 o -2 4 -7 1018.12 1429.32 325.04 o 0 4 -7 4365.81 3973.01 288.83 o 2 4 -7 922.31 951.72 170.17 o 4 4 -7 1306.90 1472.40 211.79 o 6 4 -7 360.59 749.53 169.82 o 8 4 -7 247.34 396.59 236.18 o -1 5 -7 9.94 12.59 126.18 o 1 5 -7 296.78 334.07 136.63 o 3 5 -7 123.91 304.97 124.92 o 5 5 -7 566.36 847.99 173.49 o 7 5 -7 406.89 586.71 171.15 o -2 6 -7 1305.47 1929.86 371.79 o 0 6 -7 750.40 887.78 174.75 o 2 6 -7 4300.61 4150.24 337.54 o 4 6 -7 1224.69 1467.79 209.76 o 6 6 -7 27.98 164.58 127.07 o 8 6 -7 266.46 524.39 234.70 o -3 7 -7 2490.16 2401.79 410.52 o -1 7 -7 4494.76 4348.97 719.15 o 1 7 -7 2345.70 2270.95 245.02 o 3 7 -7 2730.01 2780.27 386.40 o 5 7 -7 1255.72 1653.82 277.55 o 7 7 -7 806.02 898.09 254.49 o -2 8 -7 2873.59 2844.61 448.83 o 0 8 -7 4471.66 4165.73 298.66 o 2 8 -7 2179.01 1966.67 273.54 o 4 8 -7 3329.18 3712.80 301.40 o 6 8 -7 3595.40 3549.54 315.39 o 8 8 -7 1195.28 1021.44 310.47 o -3 9 -7 60.10 638.15 310.37 o -1 9 -7 1165.47 1491.37 346.67 o 1 9 -7 3157.85 3258.59 291.39 o 3 9 -7 501.09 1116.04 238.50 o 5 9 -7 224.52 533.26 173.44 o 7 9 -7 27.96 550.77 249.69 o -2 10 -7 520.20 439.96 285.57 o 0 10 -7 409.16 240.24 133.41 o 2 10 -7 2001.09 2153.72 240.32 o 4 10 -7 670.52 833.10 159.31 o 6 10 -7 12.44 400.96 160.86 o 8 10 -7 186.67 -60.58 217.50 o -3 11 -7 1350.98 1232.50 357.75 o -1 11 -7 2529.75 2722.51 455.16 o 1 11 -7 2611.91 2725.14 378.81 o 3 11 -7 1911.71 1781.99 233.33 o 5 11 -7 137.84 348.91 169.48 o 7 11 -7 225.82 312.06 242.41 o -2 12 -7 3365.34 3465.24 507.92 o 0 12 -7 2133.53 1872.13 237.16 o 2 12 -7 976.02 823.92 179.01 o 4 12 -7 2115.25 2254.31 415.69 o 6 12 -7 2521.04 2814.94 461.81 o 8 12 -7 684.75 720.15 306.25 o -3 13 -7 580.16 882.56 358.81 o -1 13 -7 1616.70 1569.47 382.87 o 1 13 -7 2802.42 2559.89 274.29 o 3 13 -7 1660.89 1737.11 234.99 o 5 13 -7 1092.51 1124.70 311.79 o 7 13 -7 128.26 316.59 228.69 o -2 14 -7 30.38 -47.81 272.48 o 0 14 -7 77.78 -71.91 133.81 o 2 14 -7 753.62 883.54 179.98 o 4 14 -7 9.75 -90.52 114.90 o 6 14 -7 27.22 288.53 403.18 o -1 15 -7 371.39 263.51 276.70 o 1 15 -7 1683.21 1672.97 241.29 o 3 15 -7 951.35 1184.11 297.39 o 5 15 -7 54.98 108.90 117.52 o 7 15 -7 49.36 27.86 232.28 o -2 16 -7 1801.55 1891.23 425.61 o 0 16 -7 1755.68 1574.85 364.40 o 2 16 -7 655.79 665.93 241.72 o 4 16 -7 641.61 859.27 181.67 o 6 16 -7 561.90 404.19 265.62 o -1 17 -7 1721.10 1742.96 410.41 o 1 17 -7 2352.41 1975.97 265.41 o 3 17 -7 1862.14 1600.93 225.49 o 5 17 -7 659.40 709.85 167.00 o 7 17 -7 367.55 783.47 324.62 o -2 18 -7 326.68 689.44 374.53 o 0 18 -7 1373.08 1846.38 418.01 o 2 18 -7 1444.75 1538.54 363.66 o 4 18 -7 286.26 311.20 154.32 o 6 18 -7 445.16 338.02 257.92 o -1 19 -7 496.84 269.63 317.02 o 1 19 -7 453.23 400.50 165.21 o 3 19 -7 221.92 142.15 228.11 o 5 19 -7 75.56 114.28 150.91 o 0 20 -7 127.29 230.59 254.96 o 2 20 -7 242.81 288.57 159.62 o 4 20 -7 291.02 111.20 141.91 o 6 20 -7 162.33 472.57 298.44 o -1 21 -7 809.26 1102.81 397.43 o 1 21 -7 894.47 1004.63 204.40 o 3 21 -7 501.59 453.69 180.38 o 5 21 -7 306.84 257.79 158.68 o 0 22 -7 1198.34 1028.51 378.01 o 2 22 -7 1349.94 1196.69 260.08 o 4 22 -7 326.40 392.20 170.99 o 1 23 -7 125.79 -60.15 269.21 o 3 23 -7 189.12 295.35 175.99 o 5 23 -7 214.74 266.15 235.65 o 2 24 -7 215.65 375.46 191.20 o 4 24 -7 2.71 193.91 434.47 o 1 25 -7 124.88 424.66 350.05 o 3 25 -7 209.85 516.77 202.71 o -4 0 -6 1085.29 1171.30 307.52 o -2 0 -6 5799.25 5285.54 507.55 o 0 0 -6 8881.47 8643.99 561.74 o 2 0 -6 13194.35 13209.50 698.09 o 4 0 -6 1023.75 1082.54 243.67 o 6 0 -6 328.96 437.64 201.35 o -5 1 -6 1639.06 2016.78 282.02 o -3 1 -6 4463.81 4745.96 578.63 o -1 1 -6 2570.86 2722.58 254.44 o 1 1 -6 4848.64 5093.59 280.19 o 3 1 -6 6556.60 5662.63 296.16 o 5 1 -6 1647.76 2107.11 222.29 o 7 1 -6 1192.45 1241.39 299.71 o -4 2 -6 696.81 735.97 185.60 o -2 2 -6 401.01 472.04 115.44 o 0 2 -6 330.15 457.96 142.22 o 2 2 -6 871.60 937.39 164.90 o 4 2 -6 1830.35 2124.52 256.18 o 6 2 -6 651.83 1053.10 172.26 o 8 2 -6 99.84 376.33 228.05 o -5 3 -6 729.72 853.73 217.83 o -3 3 -6 3217.98 3522.30 302.87 o -1 3 -6 27.60 83.75 122.71 o 1 3 -6 734.42 668.00 150.70 o 3 3 -6 2426.01 2764.07 304.99 o 5 3 -6 1059.98 1336.34 214.65 o 7 3 -6 1214.27 1704.16 220.03 o 9 3 -6 22.47 105.22 239.24 o -4 4 -6 1168.00 1336.45 324.93 o -2 4 -6 6212.44 5529.12 311.07 o 0 4 -6 7331.20 6957.19 396.53 o 2 4 -6 12411.91 11422.32 459.27 o 4 4 -6 2537.94 2563.88 234.60 o 6 4 -6 839.60 1157.12 191.06 o 8 4 -6 472.20 103.84 194.18 o -5 5 -6 2906.03 2783.52 313.01 o -3 5 -6 6984.53 6673.38 361.99 o -1 5 -6 2003.69 2149.73 234.32 o 1 5 -6 3740.40 3726.08 259.27 o 3 5 -6 4810.44 4569.81 514.15 o 5 5 -6 2113.20 2137.45 228.44 o 7 5 -6 1555.54 1440.08 213.51 o 9 5 -6 255.31 -8.13 261.09 o -4 6 -6 2997.98 3413.84 462.12 o -2 6 -6 2977.95 3588.60 449.88 o 0 6 -6 628.94 647.49 148.83 o 2 6 -6 3769.61 3698.70 243.70 o 4 6 -6 5426.06 5570.48 493.99 o 6 6 -6 1742.39 1862.24 229.96 o 8 6 -6 226.94 254.54 155.75 o -3 7 -6 306.67 304.94 183.04 o -1 7 -6 1953.26 2346.28 537.58 o 1 7 -6 762.28 797.30 154.12 o 3 7 -6 150.12 318.68 115.19 o 5 7 -6 982.75 1262.58 194.10 o 7 7 -6 450.31 457.45 164.11 o 9 7 -6 115.99 388.36 292.22 o -4 8 -6 646.34 460.43 261.40 o -2 8 -6 1264.40 1391.75 352.16 o 0 8 -6 3460.78 3229.13 270.32 o 2 8 -6 4423.14 3641.31 260.50 o 4 8 -6 838.48 1249.70 206.53 o 6 8 -6 896.41 1296.54 205.86 o 8 8 -6 38.29 212.28 171.16 o -3 9 -6 4183.99 4630.83 547.50 o -1 9 -6 1372.18 1636.05 220.07 o 1 9 -6 5178.13 5344.20 307.97 o 3 9 -6 1802.13 2107.88 223.12 o 5 9 -6 1966.97 2634.70 260.61 o 7 9 -6 866.22 757.44 199.16 o -2 10 -6 4491.12 5127.47 554.46 o 0 10 -6 1855.25 1990.69 221.52 o 2 10 -6 2838.28 3059.69 262.71 o 4 10 -6 3868.27 3828.99 273.59 o 6 10 -6 2914.75 3044.63 283.54 o 8 10 -6 321.56 465.24 181.20 o -3 11 -6 1173.39 748.54 315.75 o -1 11 -6 2185.85 1820.24 298.23 o 1 11 -6 2320.43 1975.94 567.71 o 3 11 -6 779.28 839.56 164.01 o 5 11 -6 666.33 787.07 168.85 o 7 11 -6 524.64 683.53 284.25 o -4 12 -6 55.47 194.60 330.42 o -2 12 -6 255.28 357.22 282.09 o 0 12 -6 470.54 547.07 263.35 o 2 12 -6 142.23 179.93 119.20 o 4 12 -6 643.35 593.96 158.27 o 6 12 -6 415.03 520.53 334.22 o 8 12 -6 24.01 -188.76 307.47 o -3 13 -6 899.24 568.60 311.95 o -1 13 -6 3213.03 2924.92 469.62 o 1 13 -6 4161.81 4463.36 297.12 o 3 13 -6 616.48 646.46 153.43 o 5 13 -6 883.67 835.76 178.98 o 7 13 -6 363.14 426.09 228.42 o -4 14 -6 3216.39 3769.06 545.81 o -2 14 -6 2786.80 2749.94 454.52 o 0 14 -6 2863.96 2921.69 277.15 o 2 14 -6 2201.59 2162.57 251.81 o 4 14 -6 2280.94 2965.13 274.43 o 6 14 -6 3311.28 3545.20 348.86 o 8 14 -6 298.82 255.49 317.12 o -3 15 -6 1076.42 1470.79 410.52 o -1 15 -6 2934.11 2408.55 446.50 o 1 15 -6 3727.93 3741.58 543.22 o 3 15 -6 1311.46 1189.58 191.75 o 5 15 -6 1057.20 1055.64 275.70 o 7 15 -6 438.97 564.11 195.47 o -2 16 -6 723.24 845.84 367.78 o 0 16 -6 393.82 342.08 143.24 o 2 16 -6 901.79 742.77 164.76 o 4 16 -6 1020.17 1324.90 213.84 o 6 16 -6 343.32 468.43 180.58 o -3 17 -6 323.05 569.55 341.08 o -1 17 -6 849.20 890.69 336.96 o 1 17 -6 1183.17 971.67 181.59 o 3 17 -6 74.43 156.28 145.95 o 5 17 -6 232.56 249.56 144.93 o 7 17 -6 43.48 152.76 197.19 o -2 18 -6 735.31 1030.62 356.80 o 0 18 -6 870.55 622.31 193.28 o 2 18 -6 192.60 179.97 222.78 o 4 18 -6 755.93 1053.33 192.45 o 6 18 -6 807.30 1008.24 227.09 o -3 19 -6 752.98 1213.82 453.47 o -1 19 -6 2097.37 2182.61 458.54 o 1 19 -6 2704.08 2172.21 259.77 o 3 19 -6 2576.52 2329.57 279.78 o 5 19 -6 965.16 1025.47 338.28 o 7 19 -6 147.77 114.37 185.09 o -2 20 -6 1488.03 1817.99 452.31 o 0 20 -6 2854.79 2083.41 430.57 o 2 20 -6 2430.75 2218.80 348.31 o 4 20 -6 1192.07 1739.89 767.27 o 6 20 -6 230.09 -36.88 165.95 o -1 21 -6 601.18 850.69 338.97 o 1 21 -6 194.72 45.74 156.66 o 3 21 -6 309.67 489.82 162.31 o 5 21 -6 181.30 511.62 211.17 o -2 22 -6 91.32 233.12 340.34 o 0 22 -6 126.97 87.91 231.85 o 2 22 -6 102.59 6.05 169.96 o 4 22 -6 219.57 529.73 321.61 o 6 22 -6 322.66 382.16 212.76 o -1 23 -6 837.09 984.72 397.01 o 1 23 -6 958.66 1058.01 215.19 o 3 23 -6 489.38 563.95 179.69 o 5 23 -6 296.29 426.35 245.26 o 0 24 -6 2710.10 2544.58 494.94 o 2 24 -6 1491.70 1957.41 410.89 o 4 24 -6 829.21 1138.46 224.35 o -1 25 -6 456.21 840.45 419.49 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