# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sad in C2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 322.78 _exptl_crystal_F_000 2403.00 _reflns_d_resolution_high 0.7861 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 31.5477 _cell_length_b 11.8574 _cell_length_c 15.6654 _cell_angle_alpha 90.000 _cell_angle_beta 112.364 _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 10 -14 0 833.02 752.54 231.21 o 12 -14 0 585.89 713.74 231.10 o 7 -13 0 97.88 -63.93 304.77 o 9 -13 0 433.81 668.73 364.22 o 11 -13 0 65.33 310.39 307.52 o 13 -13 0 767.74 931.06 204.25 o 15 -13 0 409.00 355.91 186.13 o 17 -13 0 45.74 471.35 317.41 o 2 -12 0 278.46 133.44 253.88 o 4 -12 0 188.80 130.95 266.71 o 6 -12 0 2185.89 1606.15 195.06 o 8 -12 0 297.30 450.67 275.71 o 10 -12 0 560.59 491.67 171.66 o 12 -12 0 1899.33 1723.46 187.20 o 14 -12 0 1557.24 1388.16 185.54 o 16 -12 0 1446.78 1609.53 202.41 o 18 -12 0 75.57 1.10 276.26 o 20 -12 0 373.96 554.10 285.08 o 22 -12 0 182.98 345.55 185.14 o 1 -11 0 62.88 31.80 170.49 o 3 -11 0 1951.73 2184.68 206.19 o 5 -11 0 1140.31 1389.52 236.25 o 7 -11 0 1226.47 1213.46 178.75 o 9 -11 0 100.23 301.94 221.55 o 11 -11 0 421.56 382.07 152.04 o 13 -11 0 400.90 334.90 181.10 o 15 -11 0 61.12 316.31 240.84 o 17 -11 0 337.62 376.23 158.76 o 19 -11 0 303.92 324.43 158.94 o 21 -11 0 189.61 98.58 252.16 o 23 -11 0 61.57 198.59 273.58 o 25 -11 0 124.20 328.91 277.76 o 0 -10 0 7181.34 7667.07 459.12 o 2 -10 0 791.23 692.94 106.89 o 4 -10 0 122.42 240.03 207.85 o 6 -10 0 2492.10 2412.18 198.73 o 8 -10 0 191.43 237.83 230.99 o 10 -10 0 1325.36 1325.48 169.52 o 12 -10 0 2461.48 2249.75 207.92 o 14 -10 0 1445.53 1193.25 148.36 o 16 -10 0 787.71 695.70 153.40 o 18 -10 0 294.71 361.61 153.47 o 20 -10 0 266.01 287.06 155.64 o 22 -10 0 227.88 385.42 258.29 o 24 -10 0 42.02 117.43 274.94 o 26 -10 0 204.39 466.65 271.63 o 1 -9 0 14660.75 15261.60 567.88 o 3 -9 0 609.18 602.19 160.76 o 5 -9 0 3392.95 3685.27 271.96 o 7 -9 0 649.98 615.01 145.72 o 9 -9 0 256.76 379.65 134.62 o 11 -9 0 138.20 360.95 204.72 o 13 -9 0 3817.81 3534.22 275.67 o 15 -9 0 82.61 152.40 218.24 o 17 -9 0 367.87 422.38 147.99 o 19 -9 0 1822.43 1596.56 177.20 o 21 -9 0 744.21 1058.70 155.86 o 23 -9 0 750.39 879.07 159.38 o 25 -9 0 804.21 1192.07 180.07 o 27 -9 0 208.93 455.67 195.21 o 29 -9 0 163.05 59.59 292.24 o 0 -8 0 11533.56 11642.82 635.00 o 2 -8 0 13191.41 11271.67 439.84 o 4 -8 0 1919.29 1688.86 115.64 o 6 -8 0 2601.73 2581.30 217.14 o 8 -8 0 5729.13 5163.08 344.38 o 10 -8 0 2141.66 2171.30 188.15 o 12 -8 0 2483.66 2032.20 186.21 o 14 -8 0 4195.86 4176.50 308.33 o 16 -8 0 692.88 667.74 135.61 o 18 -8 0 1242.75 1246.05 160.16 o 20 -8 0 469.17 564.31 161.55 o 22 -8 0 770.77 931.32 164.93 o 24 -8 0 1318.94 1405.47 162.54 o 26 -8 0 227.92 472.60 158.87 o 28 -8 0 1016.25 1117.93 170.00 o 30 -8 0 64.48 287.24 250.69 o 1 -7 0 1158.81 1248.63 116.86 o 3 -7 0 2013.22 1436.77 182.99 o 5 -7 0 3102.95 2236.33 191.24 o 7 -7 0 1131.62 1134.24 139.51 o 9 -7 0 2096.84 2098.19 177.46 o 11 -7 0 1761.44 2076.07 183.19 o 13 -7 0 9257.51 9425.14 574.71 o 15 -7 0 1934.19 1545.30 164.16 o 17 -7 0 2117.78 2131.99 207.40 o 19 -7 0 287.12 289.01 137.56 o 21 -7 0 1015.09 1005.35 147.00 o 23 -7 0 10.80 95.20 210.01 o 25 -7 0 326.15 363.45 151.85 o 27 -7 0 635.88 706.39 159.05 o 29 -7 0 84.11 200.83 215.16 o 31 -7 0 631.50 691.58 174.45 o 0 -6 0 4121.65 6040.97 384.79 o 2 -6 0 4524.69 4590.48 214.32 o 4 -6 0 19727.44 19364.90 1086.53 o 6 -6 0 2039.76 2160.02 186.17 o 8 -6 0 1549.02 1379.16 143.84 o 10 -6 0 1814.84 1772.37 156.74 o 12 -6 0 910.77 993.82 132.56 o 14 -6 0 1933.38 1707.96 160.38 o 16 -6 0 375.54 757.17 137.23 o 18 -6 0 720.41 771.46 130.10 o 20 -6 0 1057.62 1242.15 148.47 o 22 -6 0 240.79 301.57 136.35 o 24 -6 0 105.70 98.17 203.69 o 26 -6 0 395.20 461.14 144.72 o 28 -6 0 128.77 274.94 223.83 o 30 -6 0 8.89 349.19 229.85 o 32 -6 0 87.82 326.37 259.36 o 34 -6 0 203.03 548.00 198.99 o 1 -5 0 11325.83 11625.57 430.20 o 3 -5 0 12698.87 11800.39 438.08 o 7 -5 0 17737.15 17837.40 924.41 o 9 -5 0 4792.02 4372.11 308.59 o 11 -5 0 8757.58 9214.31 347.16 o 13 -5 0 2756.30 3042.27 163.39 o 15 -5 0 698.64 814.66 73.74 o 17 -5 0 363.61 496.78 121.17 o 19 -5 0 1012.09 749.78 123.78 o 21 -5 0 2213.38 2067.73 176.65 o 23 -5 0 189.66 335.89 114.01 o 25 -5 0 895.79 954.06 129.44 o 27 -5 0 113.13 222.21 192.49 o 29 -5 0 1240.99 1182.56 174.56 o 31 -5 0 676.08 789.46 177.57 o 33 -5 0 163.93 345.22 242.60 o 35 -5 0 291.60 537.23 172.17 o 0 -4 0 1645.71 2560.61 217.88 o 2 -4 0 24281.00 24038.11 788.85 o 4 -4 0 7156.43 7007.42 442.07 o 6 -4 0 23544.65 22212.82 1077.66 o 8 -4 0 4688.14 5045.42 215.31 o 10 -4 0 5200.57 5724.61 242.40 o 12 -4 0 5070.71 5650.95 228.90 o 14 -4 0 5768.81 4997.87 203.09 o 16 -4 0 3573.33 2876.61 134.37 o 18 -4 0 5350.38 4979.63 339.16 o 20 -4 0 3274.34 4034.82 281.59 o 22 -4 0 333.07 301.94 120.55 o 24 -4 0 736.84 553.40 118.64 o 26 -4 0 1371.68 1191.52 149.46 o 28 -4 0 250.30 282.14 192.16 o 30 -4 0 1676.13 1549.38 167.03 o 32 -4 0 1377.85 1050.99 145.72 o 34 -4 0 488.63 414.66 151.12 o 1 -3 0 41350.16 43994.86 1357.86 o 3 -3 0 27663.54 28602.25 1331.87 o 7 -3 0 17262.76 20201.47 730.05 o 9 -3 0 6314.52 6055.18 246.24 o 11 -3 0 701.10 635.00 120.37 o 13 -3 0 20.67 24.26 78.21 o 15 -3 0 612.29 617.76 60.08 o 17 -3 0 3984.15 3875.13 173.66 o 19 -3 0 665.78 637.33 69.89 o 21 -3 0 1492.97 1460.69 144.03 o 23 -3 0 829.07 817.02 125.69 o 25 -3 0 444.53 608.36 131.13 o 27 -3 0 759.40 800.67 134.66 o 29 -3 0 957.46 897.08 149.46 o 31 -3 0 705.73 1007.19 154.35 o 33 -3 0 204.71 319.17 221.33 o 35 -3 0 447.92 481.27 167.87 o 0 -2 0 4452.69 7510.77 451.96 o 2 -2 0 18452.65 18643.65 1119.44 o 4 -2 0 10765.30 8430.65 330.10 o 6 -2 0 65021.63 60901.96 2640.78 o 8 -2 0 11277.67 10682.26 377.16 o 10 -2 0 192.23 201.09 143.36 o 12 -2 0 3353.58 3057.47 208.21 o 14 -2 0 2730.00 2704.28 156.66 o 16 -2 0 1550.47 1380.64 90.96 o 18 -2 0 4534.72 3965.76 286.07 o 20 -2 0 118.73 284.23 110.04 o 22 -2 0 225.07 259.37 93.80 o 24 -2 0 1001.01 1099.59 133.08 o 26 -2 0 2559.77 2419.23 197.45 o 28 -2 0 129.28 310.61 196.16 o 30 -2 0 919.25 1038.27 148.62 o 32 -2 0 142.07 389.83 160.19 o 34 -2 0 219.83 370.98 159.02 o 36 -2 0 258.69 244.88 265.16 o 3 -1 0 6545.40 6490.54 379.17 o 5 -1 0 5054.99 3498.62 223.44 o 7 -1 0 2664.26 2116.20 186.55 o 9 -1 0 9270.88 9366.91 981.88 o 11 -1 0 14967.96 13242.40 477.72 o 13 -1 0 4076.32 4776.36 388.34 o 15 -1 0 4063.61 3782.55 214.26 o 17 -1 0 2816.19 3020.64 153.01 o 19 -1 0 7132.15 7025.91 294.79 o 21 -1 0 882.00 824.02 83.35 o 23 -1 0 1278.24 1269.84 166.62 o 25 -1 0 190.58 128.56 133.61 o 27 -1 0 600.86 616.63 135.02 o 29 -1 0 499.68 477.89 137.63 o 31 -1 0 1350.51 1047.46 162.73 o 33 -1 0 14.01 209.68 235.77 o 35 -1 0 358.61 283.79 190.58 o 37 -1 0 240.88 366.05 263.84 o 4 0 0 11505.92 4225.05 176.66 o 6 0 0 78093.42 78215.91 3138.55 o 8 0 0 3617.12 2435.31 191.11 o 10 0 0 7736.81 6958.70 288.64 o 12 0 0 2926.94 2799.60 186.07 o 14 0 0 15973.38 14093.33 517.37 o 16 0 0 619.21 516.96 64.19 o 18 0 0 837.89 621.18 67.92 o 20 0 0 11.61 -44.58 102.14 o 22 0 0 1209.31 1124.65 90.65 o 24 0 0 2338.92 2206.35 129.59 o 26 0 0 5380.66 4655.30 213.50 o 28 0 0 773.34 669.83 137.56 o 30 0 0 51.39 154.13 218.06 o 32 0 0 958.31 1096.66 151.01 o 34 0 0 1415.86 1471.45 179.48 o 36 0 0 1009.95 1286.02 189.92 o 3 1 0 6506.15 6148.07 338.46 o 5 1 0 4903.87 3675.17 210.14 o 7 1 0 2602.93 2322.99 193.95 o 9 1 0 9201.12 8978.18 345.61 o 11 1 0 15037.36 13518.09 497.42 o 13 1 0 4169.06 3772.18 445.82 o 15 1 0 3993.52 3563.64 291.40 o 17 1 0 2793.24 2577.23 166.20 o 19 1 0 7175.97 6556.18 274.24 o 21 1 0 893.46 792.59 82.80 o 23 1 0 1290.06 1180.76 116.84 o 25 1 0 183.98 214.92 113.76 o 27 1 0 610.41 545.66 98.48 o 29 1 0 497.62 520.96 106.56 o 31 1 0 1348.11 1426.67 174.82 o 33 1 0 11.43 29.25 263.29 o 35 1 0 356.26 413.38 263.25 o 2 2 0 18386.08 17318.40 820.95 o 4 2 0 10668.88 9900.48 326.13 o 6 2 0 64800.52 66044.20 2719.56 o 8 2 0 11006.00 11749.91 425.38 o 10 2 0 197.85 235.34 173.58 o 12 2 0 3427.74 2905.29 197.79 o 14 2 0 2801.27 2792.17 166.52 o 16 2 0 1589.55 1678.57 104.29 o 18 2 0 4522.85 4077.80 189.38 o 20 2 0 120.33 155.88 84.13 o 22 2 0 231.83 421.85 144.25 o 24 2 0 978.15 979.17 95.24 o 26 2 0 2504.84 2332.89 130.97 o 28 2 0 134.51 319.75 150.68 o 30 2 0 895.71 795.84 119.65 o 32 2 0 138.39 79.03 190.29 o 3 3 0 27995.90 29144.92 930.80 o 5 3 0 3722.57 4339.40 204.21 o 7 3 0 17333.75 20838.84 688.08 o 9 3 0 6318.81 7004.68 305.29 o 11 3 0 676.99 414.13 141.56 o 13 3 0 20.88 118.35 111.64 o 15 3 0 657.86 574.93 58.70 o 17 3 0 3996.19 4120.48 187.02 o 19 3 0 666.46 687.13 66.78 o 21 3 0 1537.83 1347.35 287.15 o 23 3 0 859.48 755.09 76.35 o 25 3 0 441.68 401.57 79.96 o 27 3 0 756.01 866.21 104.16 o 29 3 0 912.41 884.46 171.47 o 31 3 0 722.91 612.29 164.45 o 33 3 0 214.78 276.29 266.19 o 4 4 0 7375.94 8255.74 335.81 o 6 4 0 23356.78 25804.08 686.56 o 8 4 0 4818.41 6040.28 299.30 o 10 4 0 5098.87 5832.78 291.91 o 12 4 0 5070.23 5566.65 251.99 o 14 4 0 5789.64 5328.61 228.31 o 16 4 0 3530.50 3146.22 153.28 o 18 4 0 5421.04 4818.06 212.64 o 20 4 0 3240.76 3626.56 167.51 o 22 4 0 320.13 486.51 73.47 o 24 4 0 718.16 677.27 84.20 o 26 4 0 1387.82 1532.24 345.64 o 28 4 0 235.28 178.75 191.90 o 30 4 0 1673.30 1383.38 160.23 o 32 4 0 1381.30 971.92 189.40 o 34 4 0 492.14 388.91 250.28 o 5 5 0 4092.82 4867.05 278.94 o 7 5 0 17603.72 19153.24 553.97 o 9 5 0 4832.65 5400.63 253.46 o 11 5 0 8645.73 9974.04 460.39 o 13 5 0 2861.20 3228.34 271.33 o 15 5 0 680.03 804.32 79.01 o 17 5 0 399.49 521.19 90.14 o 19 5 0 977.25 1087.03 83.39 o 21 5 0 2165.21 2086.57 115.29 o 23 5 0 187.23 358.85 97.74 o 25 5 0 877.72 731.56 146.56 o 27 5 0 116.01 73.34 182.46 o 29 5 0 1254.77 947.08 131.53 o 31 5 0 688.98 349.04 173.24 o 33 5 0 170.51 275.45 274.97 o 35 5 0 284.40 287.61 275.38 o 4 6 0 19651.29 18619.74 950.39 o 6 6 0 2055.55 2780.55 130.54 o 8 6 0 1527.14 1744.99 95.11 o 10 6 0 1746.47 1868.40 140.62 o 12 6 0 891.28 1184.78 183.93 o 14 6 0 1912.03 2029.88 115.32 o 16 6 0 359.68 528.27 74.59 o 18 6 0 697.58 887.14 84.54 o 20 6 0 1068.80 1321.51 138.63 o 22 6 0 242.55 129.55 124.63 o 24 6 0 100.86 125.88 177.28 o 26 6 0 390.24 446.81 152.18 o 28 6 0 139.48 69.26 196.24 o 30 6 0 7.06 81.35 199.36 o 32 6 0 88.57 196.68 232.43 o 34 6 0 209.08 257.70 258.62 o 5 7 0 3248.01 2953.65 172.74 o 7 7 0 1159.84 1221.87 87.67 o 9 7 0 2114.55 2242.33 111.27 o 11 7 0 1767.68 2214.41 102.26 o 13 7 0 9310.52 10590.16 407.47 o 15 7 0 1947.42 1880.50 111.70 o 17 7 0 2150.46 1603.76 160.74 o 19 7 0 295.89 162.40 122.57 o 21 7 0 1046.65 1031.95 133.92 o 23 7 0 10.98 99.31 178.31 o 25 7 0 324.57 280.01 126.83 o 27 7 0 650.22 752.43 158.83 o 29 7 0 87.39 170.00 208.29 o 31 7 0 648.07 740.41 153.10 o 4 8 0 1886.40 2082.72 207.81 o 6 8 0 2600.98 2779.44 130.18 o 8 8 0 5824.82 6167.51 226.67 o 10 8 0 2146.31 2432.69 116.84 o 12 8 0 2483.88 2391.85 147.65 o 14 8 0 4210.62 4131.23 305.39 o 16 8 0 648.70 758.05 141.71 o 18 8 0 1255.22 1269.49 147.04 o 20 8 0 469.63 377.96 188.59 o 22 8 0 784.05 816.17 145.31 o 24 8 0 1292.77 1275.40 154.39 o 26 8 0 230.59 532.12 148.69 o 28 8 0 1022.38 1175.76 165.12 o 30 8 0 59.03 305.43 216.33 o 5 9 0 3303.82 3342.11 150.04 o 7 9 0 654.99 696.74 78.86 o 9 9 0 273.20 396.36 83.01 o 11 9 0 130.49 328.54 129.49 o 13 9 0 3809.30 4358.15 338.98 o 15 9 0 80.18 -97.88 183.49 o 17 9 0 361.86 377.96 135.65 o 19 9 0 1840.59 1367.66 169.49 o 21 9 0 750.49 607.37 141.60 o 23 9 0 770.56 886.90 155.45 o 25 9 0 803.39 772.93 152.15 o 27 9 0 216.81 172.76 234.01 o 29 9 0 164.17 205.05 256.45 o 4 10 0 121.77 383.83 101.87 o 6 10 0 2459.53 2693.07 132.75 o 8 10 0 218.89 255.84 140.91 o 10 10 0 1337.19 1117.33 124.94 o 12 10 0 2414.41 2082.40 152.45 o 14 10 0 1487.53 1735.59 182.09 o 16 10 0 805.59 869.85 158.10 o 18 10 0 310.26 238.82 149.43 o 20 10 0 253.12 282.91 138.07 o 22 10 0 222.24 183.41 239.22 o 24 10 0 47.35 223.42 233.56 o 26 10 0 216.82 218.43 222.58 o 1 11 0 54.31 15.43 237.97 o 3 11 0 1960.77 1964.81 156.78 o 5 11 0 1106.56 1101.30 126.38 o 7 11 0 1200.74 1497.77 147.08 o 9 11 0 104.17 217.78 162.97 o 11 11 0 435.06 262.23 157.30 o 13 11 0 410.41 588.41 148.29 o 15 11 0 56.96 66.65 232.10 o 17 11 0 333.91 227.98 154.64 o 19 11 0 310.77 223.31 163.54 o 21 11 0 183.71 265.02 238.34 o 23 11 0 70.35 142.59 257.48 o 25 11 0 126.70 154.02 246.46 o 0 12 0 4166.09 5278.37 353.67 o 2 12 0 299.01 422.39 171.37 o 4 12 0 188.69 193.02 161.35 o 6 12 0 2181.47 2219.75 207.46 o 8 12 0 295.53 374.24 185.45 o 10 12 0 537.49 637.39 183.08 o 12 12 0 1876.30 1798.27 191.09 o 14 12 0 1522.70 1558.57 180.91 o 16 12 0 1479.92 1318.79 174.85 o 18 12 0 69.91 167.10 278.06 o 20 12 0 378.03 428.99 175.11 o 22 12 0 182.23 551.49 276.18 o 1 13 0 2066.34 1984.47 206.45 o 3 13 0 31.79 -141.67 199.96 o 5 13 0 2454.05 2239.20 170.85 o 7 13 0 91.93 139.84 257.70 o 9 13 0 438.75 432.85 194.99 o 11 13 0 62.68 262.99 245.14 o 13 13 0 775.06 873.23 194.10 o 15 13 0 407.77 571.36 180.33 o 17 13 0 50.60 303.04 296.06 o 0 14 0 314.32 1030.34 294.08 o 2 14 0 33.09 65.25 313.70 o 4 14 0 309.52 273.76 306.06 o 6 14 0 1718.62 1444.04 233.05 o 8 14 0 23.95 -135.21 284.12 o 10 14 0 816.35 922.65 209.72 o 12 14 0 600.95 604.84 215.82 o 1 15 0 381.90 555.38 328.47 o -14 -14 1 912.15 1227.05 246.79 o 6 -14 1 37.35 -145.39 302.82 o 8 -14 1 15.91 -11.02 320.49 o 10 -14 1 2237.30 1898.42 225.59 o 12 -14 1 1065.19 1140.27 294.41 o -19 -13 1 220.23 552.99 336.29 o -17 -13 1 1344.53 1605.08 227.61 o -15 -13 1 277.95 411.14 319.76 o -13 -13 1 553.00 471.13 187.71 o -11 -13 1 1052.12 1020.56 228.13 o -9 -13 1 794.65 1198.36 219.42 o 3 -13 1 1012.23 761.68 198.73 o 5 -13 1 353.67 312.85 207.74 o 7 -13 1 859.69 715.43 196.13 o 9 -13 1 561.67 537.16 190.76 o 11 -13 1 260.18 355.11 299.33 o 13 -13 1 954.88 913.24 212.99 o 15 -13 1 1220.50 1084.97 201.27 o 17 -13 1 540.27 660.98 186.94 o -22 -12 1 260.53 211.12 300.21 o -20 -12 1 52.36 80.94 263.47 o -18 -12 1 642.31 728.58 191.68 o -16 -12 1 1499.62 1140.82 199.36 o -14 -12 1 34.92 136.38 278.83 o -12 -12 1 849.14 1137.73 209.17 o -10 -12 1 933.48 960.75 184.26 o -8 -12 1 3534.63 3129.66 259.69 o -6 -12 1 1137.74 1381.14 227.65 o 0 -12 1 1455.59 1315.71 200.06 o 2 -12 1 1153.98 875.62 182.35 o 4 -12 1 2301.79 2124.68 213.50 o 6 -12 1 1044.44 759.63 169.01 o 8 -12 1 721.17 901.56 183.82 o 10 -12 1 1184.75 1081.19 187.93 o 12 -12 1 694.52 824.48 178.67 o 14 -12 1 753.81 786.74 181.10 o 16 -12 1 372.26 422.38 173.68 o 18 -12 1 680.87 457.06 199.80 o 20 -12 1 392.53 466.73 214.64 o -25 -11 1 276.87 326.96 286.91 o -23 -11 1 663.13 639.96 173.05 o -21 -11 1 321.93 312.49 173.16 o -19 -11 1 969.66 850.27 178.31 o -17 -11 1 233.49 318.73 175.51 o -15 -11 1 168.18 231.40 228.71 o -13 -11 1 1.88 195.10 230.96 o -11 -11 1 284.31 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