# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Z in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 471.34 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.8313 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 13.8510 _cell_length_b 8.1590 _cell_length_c 19.2010 _cell_angle_alpha 90.000 _cell_angle_beta 109.080 _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 10243.84 12150.21 75.30 o 4 0 0 222156.72 214082.27 2244.86 o 6 0 0 14247.33 14337.71 154.82 o 8 0 0 5778.81 5794.07 149.66 o 10 0 0 3880.28 3772.38 171.37 o 12 0 0 860.28 892.44 172.97 o 14 0 0 2297.22 1729.02 207.93 o 1 1 0 2534.75 2339.86 597.57 o 3 1 0 16883.82 16401.44 846.79 o 5 1 0 2127.46 1969.65 48.86 o 7 1 0 13243.05 13655.70 217.67 o 9 1 0 243.84 258.57 79.69 o 11 1 0 2608.75 2451.12 129.01 o 13 1 0 4.45 61.61 124.63 o 15 1 0 234.51 324.08 135.57 o 0 2 0 204.01 264.59 52.79 o 2 2 0 915.14 798.38 195.43 o 4 2 0 12113.36 12128.66 108.42 o 6 2 0 180.62 184.28 69.28 o 8 2 0 8652.07 9126.35 301.57 o 10 2 0 1998.99 1980.46 116.29 o 12 2 0 187.67 203.57 124.70 o 14 2 0 260.82 405.03 138.19 o 1 3 0 147.51 124.88 32.28 o 3 3 0 3651.23 3313.03 839.74 o 5 3 0 6.50 33.50 49.10 o 7 3 0 4279.83 4864.10 178.52 o 9 3 0 499.79 364.98 223.83 o 11 3 0 404.30 541.31 156.52 o 13 3 0 236.16 151.36 151.36 o 0 4 0 8386.70 8143.42 311.69 o 2 4 0 720.11 790.78 91.28 o 4 4 0 6421.11 5475.79 1238.94 o 6 4 0 5250.87 4899.14 608.85 o 8 4 0 2959.05 2935.91 207.28 o 10 4 0 4806.63 4985.52 170.79 o 12 4 0 272.47 382.41 158.32 o 14 4 0 1097.59 1087.76 169.28 o 1 5 0 3040.79 3280.69 259.21 o 3 5 0 6121.51 6869.11 114.31 o 5 5 0 570.48 627.21 78.35 o 7 5 0 2684.07 2671.30 320.29 o 9 5 0 76.55 107.26 130.84 o 11 5 0 647.23 517.21 170.58 o 13 5 0 47.02 139.79 177.17 o 0 6 0 12977.90 13210.77 590.90 o 2 6 0 114.11 55.62 83.67 o 4 6 0 6650.65 7361.02 148.44 o 6 6 0 1022.44 969.81 346.16 o 8 6 0 868.78 1252.48 295.93 o 10 6 0 946.03 1223.95 198.54 o 12 6 0 76.07 31.05 177.83 o 1 7 0 725.98 730.02 109.90 o 3 7 0 239.34 440.67 107.44 o 5 7 0 303.80 152.84 123.91 o 7 7 0 43.96 132.33 132.33 o 9 7 0 19.03 95.15 143.79 o 11 7 0 2.09 172.67 237.01 o 0 8 0 561.32 637.29 119.09 o 2 8 0 20.95 119.00 122.66 o 4 8 0 167.11 4.07 130.01 o 6 8 0 109.66 73.81 144.84 o 8 8 0 4.03 1.01 140.13 o 1 9 0 282.00 209.29 129.01 o 3 9 0 994.20 739.34 159.24 o 5 9 0 1.92 139.35 139.35 o -15 1 1 145.48 47.79 145.89 o -13 1 1 3.63 63.61 127.79 o -11 1 1 2484.95 2430.61 122.53 o -9 1 1 703.20 589.54 93.73 o -7 1 1 1363.67 1261.50 127.05 o -5 1 1 3384.77 3226.96 87.99 o -3 1 1 2156.19 2357.99 110.83 o -1 1 1 4200.45 6010.10 1619.41 o 1 1 1 481.29 531.82 218.23 o 3 1 1 10983.04 11393.25 706.39 o 5 1 1 633.46 527.11 39.85 o 7 1 1 7347.26 7337.97 188.87 o 9 1 1 1194.18 1138.46 91.15 o 11 1 1 1187.99 1104.99 122.86 o 13 1 1 540.60 572.72 223.48 o 15 1 1 164.49 115.93 140.07 o -14 2 1 1502.13 1233.46 145.17 o -12 2 1 372.39 425.20 119.87 o -10 2 1 2191.47 2312.41 110.42 o -8 2 1 5544.75 5686.60 407.70 o -6 2 1 3940.20 4121.55 73.69 o -4 2 1 45082.29 45671.12 465.57 o -2 2 1 18.38 55.11 33.06 o 0 2 1 72054.70 73555.45 3254.20 o 2 2 1 19514.69 17738.13 5505.90 o 4 2 1 20308.55 20811.21 1148.09 o 6 2 1 12256.47 12505.42 175.89 o 8 2 1 4972.97 5412.73 148.55 o 10 2 1 3132.87 3619.90 130.55 o 12 2 1 540.06 790.84 134.24 o 14 2 1 1066.24 1031.73 152.58 o -15 3 1 287.61 20.87 130.14 o -13 3 1 35.66 108.38 155.08 o -11 3 1 3270.73 3322.71 400.55 o -9 3 1 19.23 8.05 96.77 o -7 3 1 15566.19 17451.61 158.13 o -5 3 1 3402.91 3488.21 75.83 o -3 3 1 13321.68 15223.65 337.25 o -1 3 1 16789.12 17543.61 422.63 o 1 3 1 1810.89 1816.57 93.50 o 3 3 1 2590.24 1848.50 474.72 o 5 3 1 52.36 16.04 51.31 o 7 3 1 597.69 572.02 94.73 o 9 3 1 99.65 100.62 95.65 o 11 3 1 711.16 926.08 165.28 o 13 3 1 120.81 438.40 148.13 o -14 4 1 171.14 47.26 133.31 o -12 4 1 57.99 96.60 136.13 o -10 4 1 962.20 929.09 113.80 o -8 4 1 4207.55 4354.39 245.84 o -6 4 1 185.70 265.03 150.97 o -4 4 1 9582.34 9679.92 112.03 o -2 4 1 21.10 29.07 62.72 o 0 4 1 5221.00 5662.24 135.28 o 2 4 1 49.95 61.09 59.59 o 4 4 1 9427.34 9022.35 2244.20 o 6 4 1 2860.09 2530.96 406.84 o 8 4 1 3999.02 4280.14 2388.16 o 10 4 1 2303.24 2419.00 153.70 o 12 4 1 162.79 29.58 157.77 o 14 4 1 196.24 133.03 166.68 o -13 5 1 278.59 260.27 115.87 o -11 5 1 29.75 131.67 190.90 o -9 5 1 276.93 344.92 132.78 o -7 5 1 307.37 392.90 92.77 o -5 5 1 504.24 598.05 83.67 o -3 5 1 3.57 40.13 63.20 o -1 5 1 1228.62 1362.64 72.35 o 1 5 1 1108.01 1139.11 71.60 o 3 5 1 280.62 183.50 72.18 o 5 5 1 676.70 491.91 165.68 o 7 5 1 138.88 383.71 97.37 o 9 5 1 336.88 402.68 132.53 o 11 5 1 16.15 23.08 160.90 o 13 5 1 36.80 146.82 398.50 o -12 6 1 6.20 70.03 106.26 o -10 6 1 348.82 73.67 146.48 o -8 6 1 1012.71 870.10 175.62 o -6 6 1 204.49 255.80 137.61 o -4 6 1 1400.80 1381.66 97.96 o -2 6 1 26.25 58.97 169.87 o 0 6 1 41.77 107.85 77.62 o 2 6 1 257.09 245.38 98.41 o 4 6 1 141.50 218.18 176.83 o 6 6 1 1236.06 1179.60 304.21 o 8 6 1 274.88 391.34 127.05 o 10 6 1 1287.65 1237.46 166.19 o 12 6 1 14.43 109.53 170.98 o -11 7 1 243.95 9.19 99.26 o -9 7 1 1.31 51.22 144.40 o -7 7 1 41.04 79.75 133.36 o -5 7 1 433.34 530.33 116.08 o -3 7 1 120.86 29.91 104.09 o -1 7 1 5174.68 5248.81 232.80 o 1 7 1 50.56 29.25 104.59 o 3 7 1 5156.41 5261.91 153.57 o 5 7 1 68.31 243.82 188.45 o 7 7 1 934.00 1089.62 245.44 o 9 7 1 7.46 129.95 134.45 o -8 8 1 262.83 265.10 156.87 o -6 8 1 391.65 187.78 134.09 o -4 8 1 1167.85 1224.36 127.22 o -2 8 1 516.73 427.42 147.00 o 0 8 1 1568.62 1476.27 106.02 o 2 8 1 12.40 95.56 123.76 o 4 8 1 1064.03 1210.85 165.72 o 6 8 1 473.59 311.36 141.21 o 8 8 1 375.43 149.80 391.02 o -5 9 1 45.14 200.46 122.12 o -3 9 1 136.93 137.74 158.69 o -1 9 1 79.37 233.13 121.81 o 1 9 1 6.20 82.80 127.09 o 3 9 1 62.60 89.67 134.51 o 5 9 1 22.63 92.86 180.89 o -16 0 2 33.62 209.02 209.02 o -14 0 2 2621.41 2184.92 231.36 o -12 0 2 499.54 418.05 172.23 o -10 0 2 12112.41 13074.76 224.89 o -8 0 2 123.95 268.18 77.21 o -6 0 2 41180.53 40099.15 238.78 o -4 0 2 5229.19 5932.98 78.30 o -2 0 2 1228.39 1791.21 44.48 o 0 0 2 11567.89 12889.26 294.29 o 2 0 2 41367.13 45150.09 820.23 o 4 0 2 18134.27 17556.38 141.61 o 6 0 2 5227.31 5102.55 112.79 o 8 0 2 3142.21 3330.82 132.58 o 10 0 2 436.09 300.93 145.34 o 12 0 2 429.21 518.71 185.87 o 14 0 2 571.60 862.56 212.08 o -15 1 2 284.39 460.00 176.07 o -13 1 2 303.66 88.46 131.96 o -11 1 2 3170.47 3193.03 230.91 o -9 1 2 71.93 129.72 69.88 o -7 1 2 12740.70 12259.44 111.80 o -5 1 2 2586.83 2314.43 49.22 o -3 1 2 40664.14 41955.64 4789.79 o -1 1 2 125.64 156.60 40.19 o 1 1 2 31817.42 22472.04 13030.15 o 3 1 2 2183.41 2193.31 148.08 o 5 1 2 646.32 628.96 42.10 o 7 1 2 6014.54 5721.73 265.59 o 9 1 2 790.66 713.57 91.24 o 11 1 2 1424.61 1722.00 128.65 o 13 1 2 304.14 501.71 139.44 o 15 1 2 168.16 34.78 148.80 o -14 2 2 94.29 311.39 135.21 o -12 2 2 116.16 14.08 119.09 o -10 2 2 142.86 95.56 170.02 o -8 2 2 1548.87 1815.08 101.27 o -6 2 2 228.48 183.30 45.72 o -4 2 2 1034.77 1159.74 134.13 o -2 2 2 505.55 704.72 185.73 o 0 2 2 225.00 229.84 22.12 o 2 2 2 5748.51 5607.41 2202.71 o 4 2 2 1371.98 1681.30 189.07 o 6 2 2 444.33 535.61 95.60 o 8 2 2 813.86 930.90 86.85 o 10 2 2 1683.89 1592.03 126.01 o 12 2 2 27.20 28.88 138.51 o 14 2 2 57.51 42.69 152.01 o -15 3 2 1.38 134.89 134.89 o -13 3 2 233.79 303.61 130.86 o -11 3 2 223.31 234.26 107.79 o -9 3 2 32.74 51.73 82.91 o -7 3 2 565.11 460.63 68.29 o -5 3 2 615.06 652.57 79.82 o -3 3 2 1886.58 2331.22 145.52 o -1 3 2 375.35 390.18 45.65 o 1 3 2 7537.69 7910.79 1544.11 o 3 3 2 1516.18 1396.60 394.00 o 5 3 2 621.43 487.78 77.67 o 7 3 2 2485.88 2524.31 173.13 o 9 3 2 500.29 719.66 105.57 o 11 3 2 51.75 90.50 197.96 o 13 3 2 7.53 84.51 206.60 o -14 4 2 252.02 237.98 182.54 o -12 4 2 397.99 282.54 126.32 o -10 4 2 543.30 436.70 109.02 o -8 4 2 3384.08 3340.80 224.63 o -6 4 2 1196.42 1272.60 104.31 o -4 4 2 9944.89 11200.91 131.99 o -2 4 2 2354.90 2595.94 178.94 o 0 4 2 21800.55 23436.18 808.03 o 2 4 2 1592.83 1759.87 297.88 o 4 4 2 16019.29 13926.13 4213.05 o 6 4 2 221.35 259.60 75.78 o 8 4 2 2437.51 2331.41 1313.23 o 10 4 2 1555.35 1719.71 146.25 o 12 4 2 32.05 36.81 155.19 o -13 5 2 292.62 401.38 272.10 o -11 5 2 1071.91 937.03 179.06 o -9 5 2 233.76 434.22 333.67 o -7 5 2 3920.15 4114.46 295.62 o -5 5 2 1146.95 1373.09 92.13 o -3 5 2 6744.55 7835.42 490.67 o -1 5 2 6614.26 7273.25 448.74 o 1 5 2 2016.37 2073.67 84.05 o 3 5 2 4443.89 4197.85 666.84 o 5 5 2 347.92 286.34 81.08 o 7 5 2 2579.70 2249.43 424.82 o 9 5 2 112.23 37.68 133.19 o 11 5 2 967.15 1109.54 164.61 o 13 5 2 50.86 76.36 244.84 o -12 6 2 105.50 28.16 143.28 o -10 6 2 1218.15 1059.38 249.63 o -8 6 2 1432.65 1406.89 122.77 o -6 6 2 823.17 868.04 211.72 o -4 6 2 2279.95 2468.10 107.90 o -2 6 2 67.77 97.75 83.14 o 0 6 2 2935.64 3290.30 99.62 o 2 6 2 857.21 957.25 92.19 o 4 6 2 3089.08 3041.83 510.36 o 6 6 2 640.78 688.84 193.05 o 8 6 2 565.27 745.72 156.74 o 10 6 2 133.52 335.03 153.12 o -11 7 2 78.41 144.68 266.96 o -9 7 2 765.54 433.90 111.01 o -7 7 2 153.47 1.78 116.89 o -5 7 2 743.88 772.97 148.96 o -3 7 2 1364.27 1465.89 113.92 o -1 7 2 659.61 508.71 229.83 o 1 7 2 1415.21 1563.50 114.55 o 3 7 2 535.80 671.27 112.04 o 5 7 2 96.18 73.57 176.47 o 7 7 2 142.45 125.02 128.37 o 9 7 2 11.13 103.10 140.52 o -8 8 2 28.19 12.31 132.58 o -6 8 2 342.44 74.31 120.63 o -4 8 2 6.01 119.01 119.01 o -2 8 2 84.45 62.45 118.27 o 0 8 2 8.65 23.91 85.19 o 2 8 2 4.76 169.49 295.40 o 4 8 2 2.58 80.68 165.28 o 6 8 2 47.49 322.03 206.73 o 8 8 2 46.15 136.20 136.20 o -5 9 2 28.27 29.65 118.09 o -3 9 2 287.36 371.72 121.81 o -1 9 2 10.49 27.11 157.30 o 1 9 2 130.63 196.89 127.90 o 3 9 2 114.37 48.61 132.49 o 5 9 2 97.21 128.39 181.94 o -15 1 3 280.39 88.38 152.61 o -13 1 3 20.86 40.88 124.32 o -11 1 3 2686.96 2467.16 118.09 o -9 1 3 1050.39 1113.58 78.39 o -7 1 3 7654.14 7137.00 120.51 o -5 1 3 235.88 391.06 90.12 o -3 1 3 38043.18 40242.08 4589.67 o -1 1 3 949.98 927.83 56.88 o 1 1 3 51309.75 35406.27 20427.00 o 3 1 3 25488.09 27337.96 2982.74 o 5 1 3 914.16 867.57 49.76 o 7 1 3 8521.80 8369.23 115.52 o 9 1 3 966.03 704.56 126.90 o 11 1 3 16.26 35.30 166.30 o 13 1 3 42.43 280.28 309.19 o -14 2 3 2553.39 2200.15 163.73 o -12 2 3 1365.31 1136.34 126.39 o -10 2 3 8060.47 8343.98 146.55 o -8 2 3 7403.92 7596.14 111.45 o -6 2 3 12825.10 13854.65 899.06 o -4 2 3 56509.93 53957.52 12808.04 o -2 2 3 428.79 539.36 184.68 o 0 2 3 84767.39 81845.73 11838.98 o 2 2 3 9485.22 9409.80 3683.04 o 4 2 3 17837.06 18025.73 2338.43 o 6 2 3 8096.75 7885.42 308.44 o 8 2 3 3792.60 3819.85 187.46 o 10 2 3 3614.63 3638.23 146.82 o 12 2 3 640.69 819.42 306.97 o 14 2 3 730.06 710.00 165.12 o -15 3 3 109.84 144.84 144.84 o -13 3 3 398.28 170.78 133.06 o -11 3 3 2385.98 2357.51 129.22 o -9 3 3 29.49 66.37 85.17 o -7 3 3 14667.00 16023.06 727.98 o -5 3 3 8500.94 9539.96 2229.61 o -3 3 3 9554.83 10859.74 1071.40 o -1 3 3 42834.55 42565.46 3253.03 o 1 3 3 585.93 689.27 169.75 o 3 3 3 21929.68 20295.20 7248.54 o 5 3 3 2755.29 2826.47 536.41 o 7 3 3 5660.06 5730.04 119.35 o 9 3 3 745.73 946.77 110.54 o 11 3 3 2040.70 1949.91 158.01 o 13 3 3 138.12 135.21 209.54 o -14 4 3 649.32 641.97 260.30 o -12 4 3 426.33 701.72 145.21 o -10 4 3 1768.66 1695.57 188.59 o -8 4 3 3705.01 3965.27 122.88 o -6 4 3 407.74 457.08 104.32 o -4 4 3 7586.25 8008.40 745.66 o -2 4 3 461.83 700.66 148.95 o 0 4 3 6297.70 6523.97 525.76 o 2 4 3 196.32 319.79 57.04 o 4 4 3 3161.22 2631.35 724.17 o 6 4 3 1137.86 1281.84 219.16 o 8 4 3 466.55 106.27 337.06 o 10 4 3 792.08 1011.39 171.66 o 12 4 3 72.69 60.98 220.56 o -13 5 3 574.07 632.81 220.08 o -11 5 3 165.91 22.69 130.86 o -9 5 3 613.10 582.81 122.99 o -7 5 3 858.53 746.47 94.13 o -5 5 3 250.95 259.46 79.91 o -3 5 3 23.05 49.01 75.19 o -1 5 3 556.44 516.52 76.28 o 1 5 3 251.28 228.57 98.95 o 3 5 3 2.37 20.54 74.07 o 5 5 3 69.30 68.38 80.02 o 7 5 3 0.62 14.44 116.12 o 9 5 3 89.43 80.30 266.75 o 11 5 3 24.51 42.65 310.21 o -12 6 3 1.79 10.79 134.55 o -10 6 3 332.78 511.99 198.75 o -8 6 3 1133.51 863.29 272.21 o -6 6 3 342.96 147.43 100.66 o -4 6 3 6686.60 7071.24 206.63 o -2 6 3 199.68 293.30 89.65 o 0 6 3 6326.95 6574.25 183.64 o 2 6 3 10.33 85.41 87.00 o 4 6 3 986.33 903.82 271.18 o 6 6 3 101.94 41.04 105.49 o 8 6 3 2.45 7.10 123.18 o 10 6 3 151.50 210.87 225.50 o -11 7 3 847.16 798.81 147.66 o -9 7 3 69.45 64.92 110.90 o -7 7 3 3151.55 2684.63 187.16 o -5 7 3 868.88 675.04 117.56 o -3 7 3 4559.34 4785.71 150.11 o -1 7 3 33.64 73.64 103.26 o 1 7 3 1112.13 1066.04 204.14 o 3 7 3 1939.81 2218.99 129.28 o 5 7 3 64.23 95.23 119.01 o 7 7 3 1217.58 520.16 452.83 o 9 7 3 25.59 138.83 138.83 o -8 8 3 574.05 350.99 111.74 o -6 8 3 32.20 218.51 112.85 o -4 8 3 1237.11 1092.62 248.22 o -2 8 3 7.48 32.62 124.85 o 0 8 3 1928.02 1774.31 221.49 o 2 8 3 1.10 126.40 126.40 o 4 8 3 1005.93 1045.41 332.28 o 6 8 3 263.75 285.42 280.61 o 8 8 3 67.74 41.97 132.30 o -5 9 3 107.01 46.62 117.69 o -3 9 3 84.64 84.31 121.26 o -1 9 3 39.07 21.42 130.85 o 1 9 3 148.76 154.20 131.06 o 3 9 3 3.27 167.52 132.34 o 5 9 3 148.86 147.71 244.89 o -16 0 4 119.56 209.60 215.21 o -14 0 4 2116.89 1952.35 228.53 o -12 0 4 7462.22 7091.94 233.86 o -10 0 4 4707.18 4776.94 153.35 o -8 0 4 71619.09 71668.91 409.00 o -6 0 4 5790.36 6229.28 111.80 o -4 0 4 166543.30 161088.05 2328.21 o -2 0 4 3.48 211.64 39.59 o 0 0 4 58367.08 55181.77 917.97 o 2 0 4 22931.97 25238.54 184.39 o 4 0 4 22747.76 21936.30 182.26 o 6 0 4 18207.96 18202.99 196.85 o 8 0 4 10484.38 10928.38 211.36 o 10 0 4 7864.64 8611.92 249.00 o 12 0 4 995.91 1219.64 215.67 o 14 0 4 1296.79 996.84 248.34 o -15 1 4 454.82 401.13 155.27 o -13 1 4 138.04 261.51 136.47 o -11 1 4 1755.86 1839.14 185.14 o -9 1 4 516.42 671.35 71.72 o -7 1 4 369.08 387.06 51.48 o -5 1 4 12804.61 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