# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' new in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 632.09 _exptl_crystal_F_000 2120.00 _reflns_d_resolution_high 0.8093 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 15.0769 _cell_length_b 17.7730 _cell_length_c 18.9140 _cell_angle_alpha 90.000 _cell_angle_beta 94.674 _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 350041.19 388640.38 4212.13 o 4 0 0 6616.10 6317.07 364.30 o 6 0 0 38444.70 39142.87 1371.72 o 8 0 0 20098.24 19234.98 654.53 o 10 0 0 4979.80 5895.26 475.94 o 12 0 0 27292.10 25456.54 950.94 o 14 0 0 6703.65 5174.39 1056.51 o 16 0 0 10372.47 11347.00 1683.88 o 18 0 0 6232.38 7970.85 1569.53 o 1 1 0 83.42 32.65 55.87 o 3 1 0 32680.02 38827.31 468.73 o 5 1 0 4339.42 4139.08 206.40 o 7 1 0 26573.36 27160.95 523.10 o 9 1 0 32558.78 31458.72 626.72 o 11 1 0 11412.60 11606.00 457.53 o 13 1 0 5210.43 4288.58 451.63 o 15 1 0 141.73 264.82 374.55 o 17 1 0 0.44 848.00 442.59 o 0 2 0 4503.40 5956.06 368.87 o 2 2 0 20053.40 20298.00 429.16 o 4 2 0 2039.03 1854.99 146.25 o 6 2 0 8237.00 9024.82 342.83 o 8 2 0 4686.89 4555.16 267.21 o 10 2 0 598.47 979.61 233.51 o 12 2 0 3097.02 3298.21 337.35 o 14 2 0 772.71 1052.04 342.00 o 16 2 0 251.96 -259.29 571.96 o 18 2 0 216.26 1010.98 511.42 o 1 3 0 12185.84 11612.07 299.64 o 3 3 0 30417.24 33453.04 688.62 o 5 3 0 32060.84 31307.67 526.16 o 7 3 0 46655.64 47695.78 714.10 o 9 3 0 49254.29 49963.93 811.03 o 11 3 0 13705.66 12838.93 545.54 o 13 3 0 4905.74 4201.75 478.25 o 15 3 0 46.24 474.31 271.06 o 17 3 0 23.81 -327.47 327.47 o 0 4 0 94455.95 103029.34 1707.63 o 2 4 0 53917.53 57126.00 1403.34 o 4 4 0 106286.66 110572.09 1641.79 o 6 4 0 28388.99 29823.12 535.51 o 8 4 0 6115.62 6310.33 338.12 o 10 4 0 10615.83 9876.33 483.50 o 12 4 0 9239.24 8891.46 620.72 o 14 4 0 13760.60 13449.17 780.56 o 16 4 0 15084.00 14761.98 1312.88 o 18 4 0 4923.28 6044.81 975.72 o 1 5 0 25738.56 25480.20 596.34 o 3 5 0 10691.29 11861.29 428.23 o 5 5 0 24811.95 25461.80 1267.99 o 7 5 0 31492.83 32811.02 613.97 o 9 5 0 1048.04 1068.87 222.69 o 11 5 0 3848.15 3645.01 435.38 o 13 5 0 8888.58 8410.38 644.18 o 15 5 0 1070.68 880.52 331.97 o 17 5 0 236.45 -389.40 548.79 o 0 6 0 3985.37 3814.65 359.35 o 2 6 0 574.67 588.69 147.20 o 4 6 0 6.02 -193.83 193.83 o 6 6 0 487.52 814.37 315.00 o 8 6 0 2787.51 3067.70 376.14 o 10 6 0 377.79 678.52 233.52 o 12 6 0 371.06 6.74 390.10 o 14 6 0 42.75 462.59 311.83 o 16 6 0 1289.56 2273.10 549.27 o 1 7 0 8.13 -72.98 124.96 o 3 7 0 23827.75 24367.75 617.96 o 5 7 0 65404.70 65077.95 3544.37 o 7 7 0 46016.14 45674.30 2285.65 o 9 7 0 24307.70 23501.96 1058.32 o 11 7 0 9907.42 9751.77 770.85 o 13 7 0 6681.90 7162.91 735.60 o 15 7 0 130.43 -270.88 270.88 o 17 7 0 1275.02 2010.39 530.71 o 0 8 0 28869.73 26030.52 1456.73 o 2 8 0 6663.29 6605.67 339.38 o 4 8 0 2499.50 2247.99 244.99 o 6 8 0 23.98 263.54 424.94 o 8 8 0 24.90 -169.46 494.92 o 10 8 0 3157.74 2587.27 592.79 o 12 8 0 7379.42 8873.11 769.61 o 14 8 0 9805.40 8990.96 842.31 o 16 8 0 8225.08 7422.98 1251.76 o 1 9 0 1042.28 1420.93 219.78 o 3 9 0 2257.37 2561.43 277.08 o 5 9 0 278.92 343.16 308.58 o 7 9 0 7101.44 7534.06 860.26 o 9 9 0 6010.53 5426.29 753.85 o 11 9 0 2946.00 2660.31 493.88 o 13 9 0 3.25 835.43 343.28 o 15 9 0 462.72 1117.71 421.78 o 0 10 0 6311.75 5731.34 610.82 o 2 10 0 13051.52 13286.45 690.84 o 4 10 0 11908.63 11227.50 448.88 o 6 10 0 164.91 268.18 355.80 o 8 10 0 1862.07 1375.60 514.80 o 10 10 0 239.91 -278.41 767.33 o 12 10 0 2669.22 3028.94 514.09 o 14 10 0 2066.65 2311.25 535.10 o 16 10 0 1594.27 2858.87 547.91 o 1 11 0 8393.31 9103.91 471.39 o 3 11 0 25618.51 25567.20 841.11 o 5 11 0 12144.01 11356.20 697.51 o 7 11 0 12762.34 12611.87 1074.61 o 9 11 0 22875.63 23606.78 1402.40 o 11 11 0 17440.82 16041.15 1311.29 o 13 11 0 1656.87 855.43 405.17 o 15 11 0 1.08 -260.53 315.77 o 0 12 0 16961.50 16038.65 864.24 o 2 12 0 24884.25 21961.70 839.36 o 4 12 0 6805.19 7062.06 605.83 o 6 12 0 1076.89 1171.09 336.30 o 8 12 0 41.49 -459.41 648.56 o 10 12 0 1135.79 1178.75 520.90 o 12 12 0 1435.54 1658.03 603.21 o 14 12 0 2164.32 1629.74 487.57 o 1 13 0 55.56 -19.39 259.30 o 3 13 0 494.80 405.27 271.20 o 5 13 0 3758.21 3239.67 477.48 o 7 13 0 434.69 558.80 331.57 o 9 13 0 92.99 -332.60 332.60 o 11 13 0 1241.23 626.53 753.86 o 13 13 0 355.68 397.19 391.83 o 0 14 0 2818.83 2417.02 485.96 o 2 14 0 14481.98 15135.37 833.15 o 4 14 0 10089.08 8992.35 714.73 o 6 14 0 2806.17 3496.42 843.47 o 8 14 0 48.36 -139.69 422.85 o 10 14 0 695.67 857.88 477.67 o 12 14 0 1885.67 2172.60 625.65 o 14 14 0 1610.66 1428.19 807.82 o 1 15 0 687.97 135.47 264.61 o 3 15 0 238.43 894.39 402.70 o 5 15 0 5395.14 6714.98 694.05 o 7 15 0 8095.43 8182.39 1862.03 o 9 15 0 7022.89 9334.72 1118.83 o 11 15 0 4230.19 4341.87 859.89 o 13 15 0 1022.50 1691.21 639.95 o 0 16 0 5854.14 6802.20 1163.35 o 2 16 0 9979.95 7747.56 787.68 o 4 16 0 10717.24 10290.07 1332.21 o 6 16 0 2186.28 1289.14 505.74 o 8 16 0 42.08 58.36 439.68 o 10 16 0 425.63 -376.02 376.02 o 12 16 0 324.54 928.14 1181.23 o 1 17 0 781.09 478.05 292.59 o 3 17 0 70.21 -244.69 263.27 o 5 17 0 34.32 554.20 299.14 o 7 17 0 22.33 -373.68 430.24 o 9 17 0 154.92 563.69 489.03 o 11 17 0 137.61 256.79 821.85 o 0 18 0 1344.13 1170.42 643.27 o 2 18 0 4224.66 4508.52 572.74 o 4 18 0 2359.33 2921.00 502.62 o 6 18 0 11.59 -359.82 359.82 o 8 18 0 6.67 -337.54 446.28 o 10 18 0 22.89 -163.89 849.67 o 1 19 0 388.46 669.50 764.68 o 3 19 0 1892.30 1752.43 431.07 o 5 19 0 2412.52 2677.26 660.62 o 7 19 0 1715.30 920.07 553.94 o 9 19 0 1809.27 2598.22 714.39 o 0 20 0 3636.83 2729.36 879.47 o 2 20 0 2463.60 2273.47 587.88 o 4 20 0 615.69 201.28 603.31 o 6 20 0 485.75 1080.28 518.82 o 1 21 0 0.21 384.69 409.41 o 3 21 0 20.23 267.69 597.79 o 5 21 0 141.47 209.11 415.65 o -17 1 1 1640.45 1930.37 689.84 o -15 1 1 129.70 30.95 574.83 o -13 1 1 9626.17 8787.31 862.96 o -11 1 1 39781.89 38376.22 756.39 o -9 1 1 53456.54 53873.04 839.15 o -7 1 1 40073.09 42403.82 660.11 o -5 1 1 9309.84 9785.96 271.48 o -3 1 1 125250.09 139598.30 1218.16 o -1 1 1 9341.82 9624.37 229.62 o 1 1 1 13847.54 16491.54 265.97 o 3 1 1 48329.99 53723.86 603.15 o 5 1 1 3208.28 3298.05 201.23 o 7 1 1 26350.92 25547.47 513.58 o 9 1 1 61888.70 61144.36 1047.30 o 11 1 1 2292.56 2647.79 267.61 o 13 1 1 11.39 -40.74 246.79 o 15 1 1 99.74 -126.54 326.50 o 17 1 1 817.91 -29.53 430.63 o -18 2 1 7621.67 7269.78 1143.49 o -16 2 1 10132.70 9403.47 1700.66 o -14 2 1 3856.09 4288.08 532.54 o -12 2 1 3560.65 3947.25 416.72 o -10 2 1 1409.77 1709.31 210.64 o -8 2 1 12462.71 11401.27 354.62 o -6 2 1 8917.43 7983.44 278.50 o -4 2 1 149669.94 163500.27 1583.67 o -2 2 1 95460.91 101018.18 1356.48 o 0 2 1 201472.97 232708.98 2579.10 o 2 2 1 54195.46 56203.72 709.83 o 4 2 1 15804.08 16176.22 331.49 o 6 2 1 2461.36 2574.24 197.09 o 8 2 1 8602.83 9310.72 357.90 o 10 2 1 20268.37 20035.80 553.60 o 12 2 1 26943.26 23882.29 724.13 o 14 2 1 4775.24 5933.10 826.00 o 16 2 1 4941.96 5322.79 821.70 o 18 2 1 6024.22 6606.46 970.28 o -17 3 1 3.32 256.89 549.89 o -15 3 1 2057.32 2774.67 497.69 o -13 3 1 9095.26 8405.30 718.63 o -11 3 1 15472.36 14334.90 675.71 o -9 3 1 29721.21 29792.49 592.04 o -7 3 1 54122.61 56629.28 777.25 o -5 3 1 4893.11 4886.45 199.90 o -3 3 1 4488.38 4211.05 303.01 o -1 3 1 10968.75 10748.71 253.89 o 1 3 1 286.29 450.80 116.78 o 3 3 1 100083.95 111479.68 1291.34 o 5 3 1 69646.44 71561.69 923.17 o 7 3 1 7225.00 7088.02 301.29 o 9 3 1 7716.54 8403.47 366.53 o 11 3 1 11738.82 10676.32 581.32 o 13 3 1 3790.14 4183.40 465.94 o 15 3 1 343.49 806.01 300.12 o 17 3 1 2793.79 3530.88 709.05 o -18 4 1 11.83 -383.63 383.63 o -16 4 1 48.83 672.84 433.84 o -14 4 1 8.55 145.52 243.42 o -12 4 1 973.22 493.47 277.01 o -10 4 1 88.73 -128.15 162.26 o -8 4 1 3787.03 4006.36 231.45 o -6 4 1 11012.76 11076.46 293.60 o -4 4 1 3685.08 3420.60 399.08 o -2 4 1 12840.95 14173.93 445.88 o 0 4 1 145159.02 157667.53 1708.58 o 2 4 1 25570.34 26583.75 566.09 o 4 4 1 552.33 872.12 136.80 o 6 4 1 23391.43 23682.46 609.59 o 8 4 1 1570.12 2087.05 197.01 o 10 4 1 2434.43 1945.56 278.39 o 12 4 1 4049.28 3246.53 427.90 o 14 4 1 609.34 793.38 272.31 o 16 4 1 386.76 417.31 420.09 o -17 5 1 256.25 976.82 497.97 o -15 5 1 2425.30 3452.09 548.52 o -13 5 1 7289.18 6511.20 574.94 o -11 5 1 7099.67 7002.47 557.39 o -9 5 1 22200.40 21717.02 687.42 o -7 5 1 34428.68 32191.84 794.19 o -5 5 1 4686.48 4169.18 478.39 o -3 5 1 3073.78 3267.19 388.93 o -1 5 1 9755.39 9516.11 352.53 o 1 5 1 26018.79 28267.46 634.98 o 3 5 1 63853.61 68267.31 2743.04 o 5 5 1 111440.09 113921.80 1436.54 o 7 5 1 28124.15 27522.97 762.14 o 9 5 1 16272.96 15842.12 676.89 o 11 5 1 6618.71 6335.58 504.21 o 13 5 1 2801.44 3025.70 476.99 o 15 5 1 338.77 194.78 491.40 o 17 5 1 4953.26 6439.73 1300.22 o -16 6 1 12509.23 12535.11 1172.91 o -14 6 1 4213.75 4664.85 584.76 o -12 6 1 98.41 170.13 305.99 o -10 6 1 48.08 632.60 293.81 o -8 6 1 1160.29 1610.08 324.87 o -6 6 1 14161.99 14162.06 817.57 o -4 6 1 115533.59 116602.84 2342.62 o -2 6 1 71298.60 74483.35 1041.40 o 0 6 1 20842.64 18648.04 470.86 o 2 6 1 64847.56 69475.48 1227.23 o 4 6 1 46540.40 48486.97 896.06 o 6 6 1 1647.54 1307.67 155.50 o 8 6 1 17173.63 17041.64 928.30 o 10 6 1 10435.33 11476.47 604.35 o 12 6 1 24625.32 23635.93 1318.52 o 14 6 1 26921.73 25202.44 1125.43 o 16 6 1 9881.33 10809.53 901.53 o -17 7 1 516.39 134.52 507.06 o -15 7 1 412.53 441.85 323.68 o -13 7 1 2300.20 2466.57 475.02 o -11 7 1 7543.25 8055.26 716.65 o -9 7 1 5260.96 5187.67 986.31 o -7 7 1 15684.00 14671.08 1249.23 o -5 7 1 2533.61 3766.44 589.18 o -3 7 1 913.18 1472.19 198.12 o -1 7 1 5641.22 5082.84 364.06 o 1 7 1 6151.84 6986.77 339.20 o 3 7 1 33847.11 33367.29 1130.53 o 5 7 1 2291.32 2473.14 384.44 o 7 7 1 10584.75 11594.21 1341.94 o 9 7 1 9488.79 9661.41 867.48 o 11 7 1 3469.23 3421.75 499.47 o 13 7 1 197.60 545.52 341.49 o 15 7 1 17.70 672.34 381.92 o 17 7 1 10.96 698.01 589.40 o -16 8 1 2371.50 2570.84 610.64 o -14 8 1 687.10 648.67 350.46 o -12 8 1 188.74 -177.85 252.55 o -10 8 1 2133.95 2006.12 548.38 o -8 8 1 245.06 15.87 419.65 o -6 8 1 16425.10 16587.63 918.90 o -4 8 1 2924.84 2933.52 340.10 o -2 8 1 2434.31 2957.52 377.57 o 0 8 1 14477.98 14552.43 463.60 o 2 8 1 30797.29 30336.59 685.75 o 4 8 1 368.72 482.67 244.16 o 6 8 1 2224.57 2313.89 501.10 o 8 8 1 5675.58 6052.18 837.75 o 10 8 1 301.51 55.99 375.33 o 12 8 1 2543.63 2466.04 469.39 o 14 8 1 5270.10 5282.96 660.86 o 16 8 1 828.38 1010.39 426.12 o -15 9 1 3084.34 2001.58 493.50 o -13 9 1 11179.39 12970.44 959.18 o -11 9 1 9941.61 9235.14 798.73 o -9 9 1 8131.75 6140.85 799.95 o -7 9 1 17789.00 16532.63 1064.94 o -5 9 1 4166.15 3577.62 394.65 o -3 9 1 14.51 397.68 157.50 o -1 9 1 12612.29 12234.33 452.27 o 1 9 1 38996.93 38508.86 821.25 o 3 9 1 33440.87 33499.72 754.57 o 5 9 1 29856.02 28732.62 1205.45 o 7 9 1 26347.50 25233.02 1581.01 o 9 9 1 12157.87 11677.94 1023.33 o 11 9 1 2494.37 2914.68 490.71 o 13 9 1 263.22 452.18 313.23 o 15 9 1 402.12 737.12 358.25 o -16 10 1 1871.98 2346.72 676.44 o -14 10 1 5538.33 5517.21 712.45 o -12 10 1 3108.08 3273.66 537.97 o -10 10 1 1371.89 1239.97 518.07 o -8 10 1 15687.97 16814.57 2325.82 o -6 10 1 6268.00 5675.48 523.19 o -4 10 1 17151.46 16183.40 515.96 o -2 10 1 59379.64 56148.80 1044.16 o 0 10 1 34904.13 31048.85 756.09 o 2 10 1 13609.57 12010.39 494.20 o 4 10 1 15236.60 14895.19 584.35 o 6 10 1 0.92 126.21 352.61 o 8 10 1 6054.51 6827.28 1589.40 o 10 10 1 15869.64 15338.06 1223.89 o 12 10 1 10404.96 11383.85 917.68 o 14 10 1 5748.45 5836.63 715.23 o 16 10 1 4132.20 4640.71 901.99 o -15 11 1 287.67 -145.79 580.17 o -13 11 1 425.09 248.54 330.51 o -11 11 1 1725.43 2618.00 628.69 o -9 11 1 674.98 1781.98 538.32 o -7 11 1 20.64 -8.90 492.34 o -5 11 1 209.77 -44.82 268.22 o -3 11 1 351.22 360.64 192.79 o -1 11 1 61.10 450.18 180.97 o 1 11 1 6772.88 6507.57 619.94 o 3 11 1 7932.09 7840.79 445.92 o 5 11 1 117.91 368.62 338.74 o 7 11 1 116.70 -312.90 378.97 o 9 11 1 13.28 -577.26 577.26 o 11 11 1 83.26 -189.30 367.98 o 13 11 1 0.82 -281.72 281.72 o 15 11 1 53.42 -173.45 643.49 o -14 12 1 1611.22 2147.29 591.43 o -12 12 1 1396.91 1003.13 570.36 o -10 12 1 301.90 1109.43 527.07 o -8 12 1 758.99 448.57 439.90 o -6 12 1 607.84 783.57 315.98 o -4 12 1 1033.08 936.40 309.49 o -2 12 1 8183.97 8666.13 483.54 o 0 12 1 6823.60 5832.59 429.63 o 2 12 1 92.16 232.50 197.54 o 4 12 1 3105.71 4001.39 562.68 o 6 12 1 0.60 -226.56 243.73 o 8 12 1 496.84 -46.02 437.88 o 10 12 1 2393.13 2282.50 646.67 o 12 12 1 1789.37 1570.20 764.02 o 14 12 1 1868.75 2568.32 570.55 o -15 13 1 1649.36 1190.59 571.13 o -13 13 1 5734.14 6888.08 810.81 o -11 13 1 15456.64 20917.51 4532.00 o -9 13 1 16394.20 17531.21 2411.48 o -7 13 1 9253.24 9604.83 1046.61 o -5 13 1 5935.79 6424.39 599.20 o -3 13 1 97.25 -215.08 215.08 o -1 13 1 605.75 747.36 235.92 o 1 13 1 13581.22 13298.41 606.90 o 3 13 1 4036.22 3768.18 489.95 o 5 13 1 8946.03 9818.76 740.27 o 7 13 1 18606.28 19237.40 970.73 o 9 13 1 7776.03 8697.95 1074.03 o 11 13 1 1255.02 748.90 551.55 o 13 13 1 49.14 -191.73 537.93 o -14 14 1 750.68 1028.27 451.32 o -12 14 1 42.69 -209.13 413.38 o -10 14 1 51.67 136.48 434.34 o -8 14 1 1299.61 631.57 466.82 o -6 14 1 7550.00 9579.30 1008.90 o -4 14 1 7909.04 9137.67 966.83 o -2 14 1 17192.65 14746.24 823.81 o 0 14 1 7938.48 7611.33 514.06 o 2 14 1 5124.61 5669.01 575.60 o 4 14 1 573.43 447.40 311.87 o 6 14 1 1244.82 1517.19 383.24 o 8 14 1 1859.99 2018.05 614.68 o 10 14 1 918.54 1262.11 563.98 o 12 14 1 1844.54 1939.65 667.98 o 14 14 1 5162.90 6227.81 1493.15 o -13 15 1 316.68 -432.46 432.46 o -11 15 1 19.27 91.99 420.29 o -9 15 1 64.98 -278.55 362.18 o -7 15 1 249.76 -319.99 330.39 o -5 15 1 890.91 861.96 300.95 o -3 15 1 2254.57 1792.26 401.21 o -1 15 1 1585.41 1657.17 388.71 o 1 15 1 37.49 245.55 280.87 o 3 15 1 42.63 103.59 253.24 o 5 15 1 33.95 -91.17 238.94 o 7 15 1 2.32 -122.61 351.24 o 9 15 1 7.09 -331.46 331.46 o 11 15 1 3.19 -263.54 419.58 o 13 15 1 10.61 956.24 528.84 o -12 16 1 99.80 822.99 572.12 o -10 16 1 57.87 254.33 899.34 o -8 16 1 1185.61 558.34 486.13 o -6 16 1 3961.64 4696.54 875.05 o -4 16 1 2829.08 3160.74 555.89 o -2 16 1 6322.52 6600.60 655.65 o 0 16 1 1446.33 1237.61 375.44 o 2 16 1 4916.90 6043.13 617.90 o 4 16 1 1135.19 1158.13 350.22 o 6 16 1 24.85 198.43 276.63 o 8 16 1 928.19 419.98 680.13 o 10 16 1 1602.67 2407.50 893.60 o 12 16 1 311.08 -67.72 446.10 o -11 17 1 2604.38 2509.42 720.95 o -9 17 1 4157.62 5433.13 944.81 o -7 17 1 6421.55 6783.79 938.60 o -5 17 1 5692.10 5465.45 813.11 o -3 17 1 46.14 -127.74 238.29 o -1 17 1 1053.88 976.53 315.84 o 1 17 1 3002.33 2566.35 434.30 o 3 17 1 5684.39 4855.23 589.11 o 5 17 1 11626.42 12083.76 904.15 o 7 17 1 8630.91 8305.99 1055.66 o 9 17 1 2683.26 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