# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' legante in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 839.14 _exptl_crystal_F_000 5240.00 _reflns_d_resolution_high 0.8073 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 19.5601 _cell_length_b 25.0825 _cell_length_c 24.2277 _cell_angle_alpha 90.000 _cell_angle_beta 113.695 _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 1072.63 955.05 514.17 o 4 0 0 162.90 163.41 163.03 o 6 0 0 15059.71 14426.60 604.36 o 8 0 0 43387.34 45025.07 1237.91 o 10 0 0 390.43 353.92 361.80 o 12 0 0 3079.60 3669.75 326.00 o 14 0 0 22104.74 23073.09 772.85 o 16 0 0 2.92 255.78 415.64 o 18 0 0 6084.18 7009.77 603.34 o 20 0 0 1340.61 894.92 271.11 o 3 1 0 815.41 829.36 110.41 o 5 1 0 98077.38 109203.59 1019.21 o 7 1 0 43.40 33.06 167.52 o 9 1 0 10341.18 9261.63 460.27 o 11 1 0 8551.16 7547.68 244.01 o 13 1 0 19592.61 19006.78 478.54 o 15 1 0 1972.69 1847.70 303.91 o 17 1 0 441.60 339.62 237.85 o 19 1 0 795.53 399.79 201.60 o 21 1 0 53.82 204.87 139.55 o 2 2 0 10399.47 9867.09 205.20 o 4 2 0 252846.77 267120.44 1986.73 o 6 2 0 5625.04 5619.43 295.14 o 8 2 0 449.05 145.41 133.91 o 10 2 0 76.61 125.05 190.58 o 12 2 0 1970.58 1827.64 184.31 o 14 2 0 1170.59 794.94 217.63 o 16 2 0 167.94 -32.04 183.74 o 18 2 0 1335.89 1787.21 278.18 o 20 2 0 191.62 156.82 178.52 o 22 2 0 393.77 281.84 155.36 o 1 3 0 6.30 101.43 54.91 o 3 3 0 13347.56 13246.21 350.32 o 5 3 0 194606.58 216295.42 1468.54 o 7 3 0 42.08 221.20 139.43 o 9 3 0 8526.50 9707.42 455.92 o 11 3 0 1107.11 1149.29 166.17 o 13 3 0 657.38 789.99 160.82 o 15 3 0 151.81 71.19 166.62 o 17 3 0 1.17 12.93 184.24 o 19 3 0 688.70 720.84 227.34 o 21 3 0 46.64 95.16 110.60 o 0 4 0 48670.87 65349.81 1024.89 o 2 4 0 34824.33 38868.42 509.05 o 4 4 0 2990.13 2399.89 229.06 o 6 4 0 40.65 117.56 147.28 o 8 4 0 78423.96 78507.55 1165.91 o 10 4 0 4029.68 3849.55 348.81 o 12 4 0 196.91 292.11 126.80 o 14 4 0 64.56 -5.77 154.81 o 16 4 0 2044.37 1853.43 296.36 o 18 4 0 2356.04 2183.83 279.59 o 20 4 0 125.68 39.46 157.09 o 1 5 0 8237.48 9045.73 217.63 o 3 5 0 127857.96 129056.23 1088.23 o 5 5 0 1393.98 1383.88 219.77 o 7 5 0 420.12 267.46 189.09 o 9 5 0 17451.56 17533.52 723.59 o 11 5 0 1842.90 2208.36 210.93 o 13 5 0 5887.68 6174.99 322.74 o 15 5 0 2260.38 2999.35 339.02 o 17 5 0 739.39 822.52 223.94 o 19 5 0 722.32 805.90 178.96 o 21 5 0 20.42 53.67 176.48 o 0 6 0 11201.12 13091.69 601.49 o 2 6 0 11653.48 13229.16 283.13 o 4 6 0 74014.38 73922.96 962.50 o 6 6 0 6118.33 8443.13 424.90 o 8 6 0 6293.98 6704.17 457.62 o 10 6 0 3339.69 5366.68 332.52 o 12 6 0 86.08 4.11 118.80 o 14 6 0 2440.29 2909.28 239.20 o 16 6 0 2917.52 2697.42 327.35 o 18 6 0 1176.26 713.35 216.08 o 20 6 0 177.03 183.02 148.91 o 1 7 0 60055.25 55415.11 911.61 o 3 7 0 212.03 397.64 111.16 o 5 7 0 15623.85 21008.39 592.78 o 7 7 0 469.20 455.05 196.47 o 9 7 0 310.78 -147.50 221.26 o 11 7 0 7547.82 6179.62 237.83 o 13 7 0 5879.37 4997.24 254.78 o 15 7 0 6415.18 7542.44 405.73 o 17 7 0 1094.57 1135.69 238.91 o 19 7 0 611.37 535.20 187.87 o 21 7 0 96.17 217.72 186.91 o 0 8 0 642278.13 587294.88 4401.36 o 2 8 0 12823.93 11146.54 306.79 o 4 8 0 6717.57 5994.58 291.79 o 6 8 0 8857.27 9322.23 449.49 o 8 8 0 16464.53 16338.12 689.71 o 10 8 0 37989.68 40588.40 612.90 o 12 8 0 8939.10 9370.58 306.03 o 14 8 0 11991.43 13073.97 424.56 o 16 8 0 653.73 662.87 236.61 o 18 8 0 2577.10 2811.43 435.05 o 20 8 0 603.02 402.98 249.51 o 1 9 0 1242.18 799.32 217.09 o 3 9 0 27375.55 26532.12 547.61 o 5 9 0 21001.97 20257.81 576.61 o 7 9 0 6292.13 7042.20 437.92 o 9 9 0 5728.46 4456.81 247.40 o 11 9 0 6671.55 8420.02 279.70 o 13 9 0 3300.68 2870.23 272.31 o 15 9 0 15.64 91.89 179.21 o 17 9 0 1155.78 1262.63 288.17 o 19 9 0 3202.60 2715.62 359.83 o 21 9 0 281.71 364.62 151.21 o 0 10 0 1451.02 626.46 283.51 o 2 10 0 47267.45 48473.48 1041.10 o 4 10 0 45443.53 40287.66 755.38 o 6 10 0 2872.72 2502.92 269.06 o 8 10 0 0.59 -137.71 137.71 o 10 10 0 38900.95 39931.49 636.50 o 12 10 0 4061.87 3994.97 350.96 o 14 10 0 7105.36 7179.70 477.99 o 16 10 0 1923.75 2288.49 388.43 o 18 10 0 1436.78 1851.00 326.29 o 20 10 0 763.34 566.57 606.95 o 1 11 0 4916.71 3523.84 330.85 o 3 11 0 5057.41 5306.54 332.11 o 5 11 0 857.58 670.67 250.45 o 7 11 0 32262.88 31295.78 600.81 o 9 11 0 149.09 196.89 129.26 o 11 11 0 2610.77 2052.32 199.63 o 13 11 0 4530.23 5737.94 435.49 o 15 11 0 453.33 233.40 273.08 o 17 11 0 1846.50 1677.81 359.62 o 19 11 0 2320.55 2119.45 510.83 o 0 12 0 83087.50 72954.66 1925.99 o 2 12 0 12254.60 11484.29 584.51 o 4 12 0 356.34 -270.25 270.25 o 6 12 0 10836.89 11779.72 472.28 o 8 12 0 5806.94 6727.67 292.78 o 10 12 0 694.30 519.21 133.50 o 12 12 0 12674.38 12334.53 394.65 o 14 12 0 3272.49 3407.28 688.62 o 16 12 0 24.15 130.48 268.28 o 18 12 0 58.19 6.50 176.77 o 20 12 0 438.43 65.77 173.74 o 1 13 0 455.48 1098.75 332.23 o 3 13 0 17246.38 19463.90 686.08 o 5 13 0 2430.45 2952.71 502.27 o 7 13 0 21940.60 24939.32 549.32 o 9 13 0 633.34 448.25 188.57 o 11 13 0 69.35 76.51 151.41 o 13 13 0 1366.17 1406.91 286.57 o 15 13 0 28.30 -75.61 258.43 o 17 13 0 209.73 114.07 192.59 o 19 13 0 1305.09 210.87 99.83 o 0 14 0 7547.27 7779.26 717.11 o 2 14 0 862.77 802.17 233.55 o 4 14 0 66617.60 67109.28 1034.67 o 6 14 0 383.87 372.64 156.17 o 8 14 0 188.92 312.26 158.31 o 10 14 0 288.84 310.88 192.14 o 12 14 0 6573.86 7564.55 378.69 o 14 14 0 425.04 248.55 312.80 o 16 14 0 445.20 152.88 194.24 o 18 14 0 31.72 1.44 146.17 o 1 15 0 0.16 56.33 217.93 o 3 15 0 6412.82 5627.91 292.89 o 5 15 0 320.30 858.87 149.50 o 7 15 0 6313.26 8266.32 315.58 o 9 15 0 370.29 558.65 201.03 o 11 15 0 1859.39 2168.29 331.84 o 13 15 0 1337.42 1537.78 266.94 o 15 15 0 29.27 290.69 195.85 o 17 15 0 1444.09 117.76 414.91 o 19 15 0 247.29 257.06 203.85 o 0 16 0 98.61 -86.48 364.13 o 2 16 0 588.46 483.86 210.22 o 4 16 0 3665.40 3162.16 214.59 o 6 16 0 617.96 406.44 162.16 o 8 16 0 258.15 284.66 155.83 o 10 16 0 28775.71 31618.17 565.69 o 12 16 0 596.81 571.32 243.01 o 14 16 0 6.86 -215.66 388.60 o 16 16 0 25.02 56.52 320.14 o 18 16 0 13.76 -220.57 238.97 o 1 17 0 3403.04 2874.89 299.44 o 3 17 0 9162.25 9062.19 430.11 o 5 17 0 217.57 169.85 148.19 o 7 17 0 161.11 -179.03 179.03 o 9 17 0 2056.99 2008.86 287.49 o 11 17 0 4217.63 3814.03 339.22 o 13 17 0 4703.35 3718.79 535.98 o 15 17 0 212.96 131.79 310.10 o 17 17 0 192.06 193.35 247.11 o 0 18 0 748.76 978.88 339.05 o 2 18 0 1051.24 1087.27 361.97 o 4 18 0 8272.77 9004.38 353.91 o 6 18 0 696.88 760.99 214.14 o 8 18 0 3369.30 3330.46 318.77 o 10 18 0 27.83 207.64 261.70 o 12 18 0 1503.05 2127.72 514.53 o 14 18 0 343.62 169.27 374.09 o 16 18 0 241.64 191.16 306.57 o 1 19 0 4631.30 5131.95 270.15 o 3 19 0 6221.92 6896.17 329.54 o 5 19 0 61.52 102.04 207.09 o 7 19 0 21446.77 25393.42 687.73 o 9 19 0 11.19 -34.89 264.33 o 11 19 0 1175.31 1453.40 293.62 o 13 19 0 1163.07 1206.32 426.88 o 15 19 0 489.45 151.53 286.14 o 17 19 0 100.27 17.19 231.73 o 0 20 0 8207.22 8745.45 394.57 o 2 20 0 1061.81 846.40 228.68 o 4 20 0 327.76 389.15 210.63 o 6 20 0 209.19 186.72 240.14 o 8 20 0 2129.43 2616.00 313.25 o 10 20 0 816.23 1430.72 300.01 o 12 20 0 462.75 260.37 400.55 o 14 20 0 403.89 916.06 347.44 o 16 20 0 33.98 275.78 247.92 o 1 21 0 38.46 -57.51 226.58 o 3 21 0 24000.38 23422.82 578.76 o 5 21 0 11.34 -77.78 209.74 o 7 21 0 2846.66 2855.19 342.29 o 9 21 0 356.82 687.41 265.16 o 11 21 0 129.56 364.48 415.69 o 13 21 0 2928.15 2247.93 402.45 o 15 21 0 71.05 400.38 253.45 o 0 22 0 904.29 1402.81 255.63 o 2 22 0 7372.87 7525.41 384.23 o 4 22 0 3.28 82.56 232.71 o 6 22 0 2378.21 2155.60 282.07 o 8 22 0 2681.63 2717.33 319.38 o 10 22 0 144.11 91.20 254.23 o 12 22 0 1277.64 1402.69 398.27 o 14 22 0 2225.27 2079.15 365.76 o 1 23 0 346.69 542.48 216.97 o 3 23 0 5616.70 7408.99 388.07 o 5 23 0 1842.62 2195.88 272.30 o 7 23 0 764.92 576.19 264.97 o 9 23 0 1636.88 2109.36 313.43 o 11 23 0 177.01 222.72 367.11 o 13 23 0 1404.65 1208.31 340.17 o 0 24 0 415.02 442.72 520.77 o 2 24 0 3420.56 4827.88 321.61 o 4 24 0 2169.93 2646.84 286.70 o 6 24 0 74.82 68.41 253.25 o 8 24 0 4814.26 4507.34 377.20 o 10 24 0 768.02 556.89 402.77 o 12 24 0 8.81 -82.35 328.93 o 14 24 0 9.71 162.42 214.00 o 1 25 0 42.94 148.36 209.94 o 3 25 0 1486.24 1189.19 240.41 o 5 25 0 1228.71 1453.27 280.60 o 7 25 0 49.86 94.69 220.54 o 9 25 0 55.65 135.72 387.19 o 11 25 0 204.94 114.64 111.13 o 13 25 0 1034.22 830.65 231.30 o 0 26 0 1375.06 1568.60 454.79 o 2 26 0 1243.17 1192.07 312.66 o 4 26 0 1113.27 1168.30 205.36 o 6 26 0 300.57 296.01 185.30 o 8 26 0 3.23 134.31 360.08 o 10 26 0 1320.74 1674.76 357.04 o 12 26 0 248.94 177.82 219.60 o 1 27 0 10.19 -225.56 267.14 o 3 27 0 2202.59 3034.24 350.58 o 5 27 0 259.37 51.40 358.50 o 7 27 0 712.57 821.47 359.45 o 9 27 0 704.12 736.35 325.29 o 0 28 0 702.44 37.44 344.03 o 2 28 0 273.28 165.79 223.47 o 4 28 0 247.70 357.44 321.46 o 6 28 0 12.96 148.71 319.08 o 8 28 0 52.51 -136.35 268.95 o 1 29 0 183.26 -126.51 271.43 o 3 29 0 1281.00 1923.86 364.66 o 5 29 0 2.60 -6.76 280.75 o 7 29 0 91.64 283.54 242.29 o 2 30 0 18.99 17.45 63.48 o -21 1 1 509.30 379.57 150.28 o -19 1 1 1219.70 2120.48 268.58 o -17 1 1 1628.39 1835.45 298.56 o -15 1 1 1.08 -190.19 190.19 o -13 1 1 254.63 251.62 127.93 o -11 1 1 20165.72 18164.30 539.73 o -9 1 1 97105.56 99381.00 1352.95 o -7 1 1 27042.20 25562.72 596.97 o -5 1 1 20481.21 18806.80 424.24 o -3 1 1 9049.71 8400.87 216.37 o 1 1 1 47834.07 46157.23 422.05 o 3 1 1 376286.59 377031.75 3937.18 o 5 1 1 10941.92 9967.08 345.98 o 7 1 1 21167.94 20841.12 574.01 o 9 1 1 2524.79 2003.35 265.72 o 11 1 1 263.97 251.55 135.96 o 13 1 1 1924.81 1386.14 178.49 o 15 1 1 538.59 1018.63 210.14 o 17 1 1 1494.64 1803.85 284.29 o 19 1 1 21.21 81.46 170.79 o 21 1 1 403.33 370.63 168.91 o -22 2 1 295.33 477.99 189.13 o -20 2 1 2316.48 2603.67 314.21 o -18 2 1 681.29 906.07 242.84 o -16 2 1 8018.58 8192.40 391.36 o -14 2 1 3559.57 3962.29 260.02 o -12 2 1 3918.53 3060.11 182.06 o -10 2 1 16992.22 18051.18 644.58 o -8 2 1 3417.69 3638.39 279.57 o -6 2 1 209475.13 221217.97 1793.36 o -4 2 1 368.64 643.35 123.47 o -2 2 1 31344.64 39609.50 341.30 o 2 2 1 236955.36 236797.91 1308.47 o 4 2 1 1017.55 1155.32 160.91 o 6 2 1 84585.16 77359.12 995.55 o 8 2 1 26814.85 27075.17 709.95 o 10 2 1 2012.27 741.23 234.24 o 12 2 1 67.11 -107.54 130.39 o 14 2 1 5581.72 5794.94 328.05 o 16 2 1 2610.93 2568.75 346.35 o 18 2 1 318.04 152.70 212.84 o 20 2 1 264.16 543.82 169.53 o -21 3 1 1.65 60.88 143.97 o -19 3 1 199.57 152.81 188.78 o -17 3 1 138.34 -9.49 186.20 o -15 3 1 167.34 136.31 165.91 o -13 3 1 5050.45 4991.30 243.52 o -11 3 1 44803.74 48465.52 633.68 o -9 3 1 39.98 406.61 192.33 o -7 3 1 11.29 153.70 127.74 o -5 3 1 301566.97 302944.47 1665.95 o -3 3 1 21630.85 20982.70 429.90 o -1 3 1 2214.04 3050.38 191.09 o 1 3 1 3104.62 1969.88 93.37 o 3 3 1 19236.78 22490.02 470.10 o 5 3 1 412.35 350.15 148.83 o 7 3 1 7194.67 8306.32 389.79 o 9 3 1 5957.60 6826.31 404.95 o 11 3 1 607.10 1297.72 155.89 o 13 3 1 10068.88 9416.05 371.75 o 15 3 1 6456.05 6695.06 534.87 o 17 3 1 14.05 5.41 229.63 o 19 3 1 30.37 114.37 155.84 o 21 3 1 80.04 26.61 99.21 o -22 4 1 68.05 286.81 147.18 o -20 4 1 5.80 75.90 145.24 o -18 4 1 528.75 419.62 228.34 o -16 4 1 9885.00 10920.53 440.50 o -14 4 1 1654.70 1953.41 217.33 o -12 4 1 196.21 311.79 127.09 o -10 4 1 4243.21 4377.10 358.03 o -8 4 1 29373.04 31828.30 731.82 o -6 4 1 59446.55 57627.59 828.21 o -4 4 1 21284.71 19424.25 484.07 o -2 4 1 1346.04 1587.33 124.45 o 0 4 1 4268.45 3424.41 147.11 o 2 4 1 11206.80 14328.98 311.68 o 4 4 1 20355.00 19052.17 504.86 o 6 4 1 2496.37 2365.42 215.63 o 8 4 1 7458.16 7913.98 404.38 o 10 4 1 797.42 941.37 218.17 o 12 4 1 5829.50 6458.15 295.06 o 14 4 1 1093.69 956.24 215.31 o 16 4 1 105.25 178.65 154.57 o 18 4 1 938.96 1428.01 250.86 o 20 4 1 235.90 202.40 188.16 o -21 5 1 223.38 405.53 134.34 o -19 5 1 593.95 1003.28 204.37 o -17 5 1 27.61 -21.19 184.46 o -15 5 1 16006.40 15227.63 491.76 o -13 5 1 12680.19 12388.38 353.28 o -11 5 1 87979.91 100732.77 1075.55 o -9 5 1 4699.95 5643.94 460.23 o -7 5 1 145.62 727.41 219.20 o -5 5 1 1567.61 1977.71 242.77 o -3 5 1 18140.72 19502.82 410.41 o -1 5 1 236791.95 221803.52 2664.32 o 1 5 1 12604.41 8493.99 160.71 o 3 5 1 232268.56 245329.88 1075.91 o 5 5 1 30715.30 31241.86 716.75 o 7 5 1 8745.24 5377.58 392.01 o 9 5 1 5608.60 5675.54 447.75 o 11 5 1 8977.64 8297.77 275.49 o 13 5 1 392.96 -161.90 161.90 o 15 5 1 392.32 645.17 184.37 o 17 5 1 2117.07 2277.30 276.06 o 19 5 1 747.03 408.80 188.34 o 21 5 1 1843.30 2100.28 250.63 o -22 6 1 576.20 926.49 177.02 o -20 6 1 385.31 549.88 144.76 o -18 6 1 479.48 341.33 190.52 o -16 6 1 3207.68 2305.65 240.40 o -14 6 1 544.64 817.32 159.30 o -12 6 1 906.29 1309.42 181.14 o -10 6 1 496.83 192.74 189.10 o -8 6 1 2888.00 1091.80 268.86 o -6 6 1 11059.82 15192.13 546.81 o -4 6 1 8996.19 8901.51 356.83 o -2 6 1 29513.40 36408.71 496.34 o 0 6 1 27807.45 27634.99 461.97 o 2 6 1 403689.53 380028.63 1660.57 o 4 6 1 12420.37 10608.95 381.45 o 6 6 1 18557.69 14611.56 377.79 o 8 6 1 2200.80 719.10 241.46 o 10 6 1 5556.97 6355.83 285.38 o 12 6 1 19165.03 21691.61 514.06 o 14 6 1 22455.20 25619.86 602.23 o 16 6 1 301.16 295.55 186.54 o 18 6 1 404.25 347.63 204.14 o 20 6 1 485.86 577.60 130.07 o -21 7 1 113.08 217.13 188.41 o -19 7 1 238.06 304.61 142.62 o -17 7 1 17.63 40.81 199.96 o -15 7 1 7969.20 9178.39 376.71 o -13 7 1 1795.69 1690.17 208.07 o -11 7 1 3539.57 3325.13 228.11 o -9 7 1 33523.29 38035.42 1070.09 o -7 7 1 16148.94 17482.78 637.62 o -5 7 1 1183.02 640.09 184.11 o -3 7 1 5110.89 4687.90 222.32 o -1 7 1 829.59 785.82 201.63 o 1 7 1 12513.98 14011.57 461.43 o 3 7 1 13.63 164.41 122.80 o 5 7 1 1148.41 1467.80 226.87 o 7 7 1 18165.26 20424.73 710.16 o 9 7 1 12500.26 12061.98 636.06 o 11 7 1 115.13 48.78 117.65 o 13 7 1 10806.89 11028.91 392.86 o 15 7 1 13.63 400.00 260.99 o 17 7 1 389.43 505.90 193.69 o 19 7 1 2.74 -117.78 176.40 o 21 7 1 143.82 153.63 172.54 o -20 8 1 20.85 35.04 217.60 o -18 8 1 168.51 127.94 273.43 o -16 8 1 27.41 -105.25 160.42 o -14 8 1 1655.56 2003.80 192.20 o -12 8 1 3304.85 3024.33 233.28 o -10 8 1 8065.03 6959.30 337.18 o -8 8 1 181.18 441.93 234.63 o -6 8 1 2079.54 2060.38 265.12 o -4 8 1 57522.69 62730.72 767.86 o -2 8 1 99038.15 97127.20 1865.35 o 0 8 1 35812.04 32082.80 850.62 o 2 8 1 1036.39 1557.41 118.03 o 4 8 1 17056.96 18284.55 512.61 o 6 8 1 29.56 203.18 244.26 o 8 8 1 4988.02 6163.42 470.60 o 10 8 1 2.42 125.13 115.55 o 12 8 1 12428.02 12284.17 390.04 o 14 8 1 3913.59 3100.05 261.90 o 16 8 1 47.93 98.61 226.18 o 18 8 1 1455.82 1327.18 186.80 o 20 8 1 675.67 604.94 347.17 o -21 9 1 107.74 -56.80 254.22 o -19 9 1 12.72 370.31 248.16 o -17 9 1 3.12 33.82 321.44 o -15 9 1 10168.17 11151.70 647.74 o -13 9 1 347.33 370.39 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