# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' w in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 473.81 _exptl_crystal_F_000 1420.00 _reflns_d_resolution_high 0.8403 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 18.1827 _cell_length_b 6.8537 _cell_length_c 25.1485 _cell_angle_alpha 90.000 _cell_angle_beta 99.398 _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 -1 1 -29 164.37 183.39 22.46 o 1 1 -29 82.91 115.41 20.97 o 3 1 -29 555.89 619.39 31.53 o 5 1 -29 224.35 231.52 22.88 o 7 1 -29 448.10 460.93 29.06 o -4 0 -28 221.37 181.23 31.99 o -2 0 -28 243.69 245.75 33.43 o 0 0 -28 95.94 113.31 28.60 o 2 0 -28 748.13 836.91 50.41 o 4 0 -28 78.40 64.88 26.09 o 6 0 -28 66.82 49.86 27.88 o 8 0 -28 60.66 78.82 27.88 o 10 0 -28 89.72 82.21 28.60 o -3 1 -28 113.88 142.04 33.69 o -1 1 -28 456.53 523.68 30.03 o 1 1 -28 241.22 253.47 23.32 o 3 1 -28 170.89 139.87 20.43 o 5 1 -28 34.31 8.50 16.49 o 7 1 -28 114.41 123.19 29.58 o 9 1 -28 18.54 30.99 33.15 o -2 2 -28 167.06 182.85 22.75 o 0 2 -28 50.84 37.13 18.37 o 2 2 -28 686.09 688.57 70.79 o 4 2 -28 280.85 316.23 25.38 o 6 2 -28 386.46 443.50 54.79 o 8 2 -28 503.79 506.12 30.30 o -5 1 -27 507.04 601.02 31.97 o -3 1 -27 383.22 394.81 26.86 o -1 1 -27 1003.22 1160.69 42.85 o 1 1 -27 1002.71 1007.71 38.94 o 3 1 -27 1057.71 1108.21 49.16 o 5 1 -27 872.31 847.64 35.70 o 7 1 -27 763.56 827.37 73.74 o 9 1 -27 257.24 294.10 24.64 o 11 1 -27 1085.32 1172.77 45.67 o -4 2 -27 104.53 97.05 26.09 o -2 2 -27 67.04 113.63 30.56 o 0 2 -27 118.99 133.46 20.29 o 2 2 -27 32.82 81.90 25.56 o 4 2 -27 97.83 85.35 18.31 o 6 2 -27 38.26 28.67 17.53 o 8 2 -27 515.24 508.56 37.09 o 10 2 -27 181.19 181.57 25.92 o -1 3 -27 245.55 252.83 23.36 o 1 3 -27 434.78 456.39 44.33 o 3 3 -27 36.93 40.06 18.36 o 5 3 -27 680.30 598.68 33.96 o 7 3 -27 70.13 90.19 36.55 o -6 0 -26 478.45 607.89 44.87 o -2 0 -26 186.62 248.61 33.59 o 0 0 -26 954.21 908.84 51.13 o 2 0 -26 639.00 561.64 40.40 o 4 0 -26 722.70 753.26 47.19 o 6 0 -26 116.54 90.08 26.27 o 8 0 -26 1001.42 932.09 52.91 o 10 0 -26 232.37 260.59 33.43 o 12 0 -26 580.11 658.84 48.25 o -7 1 -26 57.87 66.80 20.20 o -5 1 -26 10.13 19.32 17.56 o -3 1 -26 63.60 55.46 17.75 o -1 1 -26 235.24 254.71 26.09 o 1 1 -26 165.84 215.55 21.02 o 3 1 -26 68.51 87.13 18.18 o 5 1 -26 32.76 23.23 16.68 o 7 1 -26 15.60 4.00 21.89 o 9 1 -26 3.86 -30.11 30.11 o 11 1 -26 55.24 54.77 18.99 o 13 1 -26 92.67 84.77 21.36 o -6 2 -26 236.32 232.43 34.14 o -4 2 -26 269.74 295.75 24.05 o -2 2 -26 349.32 335.50 25.27 o 0 2 -26 240.10 291.62 24.04 o 2 2 -26 1490.03 1465.44 111.29 o 4 2 -26 733.81 771.68 48.97 o 6 2 -26 976.64 996.25 38.73 o 8 2 -26 1025.72 997.36 41.11 o 10 2 -26 876.22 926.03 38.09 o 12 2 -26 134.99 116.72 21.65 o -3 3 -26 90.87 88.17 19.33 o -1 3 -26 253.02 250.30 23.56 o 1 3 -26 73.14 60.26 31.45 o 3 3 -26 93.24 81.03 30.03 o 5 3 -26 193.92 163.94 20.51 o 7 3 -26 172.64 178.64 21.54 o 9 3 -26 2.59 13.20 20.73 o 2 4 -26 253.54 305.80 34.14 o 4 4 -26 697.03 701.26 135.94 o -7 1 -25 1772.86 1878.06 116.25 o -5 1 -25 391.74 383.59 25.91 o -3 1 -25 565.71 559.14 29.07 o -1 1 -25 1171.64 1075.19 49.07 o 1 1 -25 1968.96 1898.47 79.64 o 3 1 -25 1318.03 1205.55 59.00 o 5 1 -25 1463.55 1410.67 65.44 o 7 1 -25 658.26 593.04 29.49 o 9 1 -25 481.86 477.93 27.48 o 11 1 -25 1420.73 1510.26 50.04 o 13 1 -25 138.60 162.62 44.05 o -6 2 -25 13.44 18.01 17.06 o -4 2 -25 98.63 87.72 18.83 o -2 2 -25 75.68 114.33 19.02 o 0 2 -25 293.31 368.61 25.77 o 2 2 -25 701.26 620.05 39.68 o 4 2 -25 395.26 358.48 24.58 o 6 2 -25 401.39 334.96 24.20 o 8 2 -25 408.17 374.07 48.35 o 10 2 -25 46.96 43.17 51.20 o 12 2 -25 67.94 70.28 23.68 o -5 3 -25 508.94 529.51 77.66 o -3 3 -25 392.06 400.52 26.60 o -1 3 -25 908.82 889.01 51.39 o 1 3 -25 129.03 185.39 20.76 o 3 3 -25 257.76 311.87 47.90 o 5 3 -25 529.84 524.45 28.43 o 7 3 -25 518.02 543.42 53.89 o 9 3 -25 116.91 118.20 28.15 o 11 3 -25 402.11 456.00 47.54 o -2 4 -25 111.43 104.55 27.52 o 0 4 -25 381.21 393.58 35.56 o 2 4 -25 112.30 114.20 28.06 o 4 4 -25 189.15 129.04 34.49 o 6 4 -25 11.80 -21.62 21.62 o 8 4 -25 88.34 104.91 28.77 o -8 0 -24 769.77 834.24 52.19 o -6 0 -24 1711.51 1820.18 78.87 o -4 0 -24 103.92 100.98 26.63 o -2 0 -24 1768.19 1778.31 75.98 o 0 0 -24 1462.66 1207.40 59.18 o 2 0 -24 12505.20 11316.55 345.15 o 4 0 -24 2575.52 2108.55 84.54 o 6 0 -24 3233.62 2959.72 109.13 o 8 0 -24 323.35 322.97 32.88 o 10 0 -24 1181.17 1355.84 64.89 o 12 0 -24 54.10 32.53 26.63 o 14 0 -24 1987.88 2277.20 94.29 o -9 1 -24 122.08 51.91 20.14 o -7 1 -24 39.04 68.46 18.76 o -5 1 -24 266.61 264.18 22.43 o -3 1 -24 3.57 26.45 16.36 o -1 1 -24 503.13 578.63 29.12 o 1 1 -24 10.78 70.21 16.66 o 3 1 -24 112.36 156.48 19.90 o 5 1 -24 109.02 82.81 17.75 o 7 1 -24 103.65 86.70 17.38 o 9 1 -24 126.15 98.99 18.25 o 11 1 -24 74.57 48.04 18.13 o 13 1 -24 219.66 166.19 62.11 o 15 1 -24 37.81 4.69 29.04 o -8 2 -24 510.18 556.01 49.87 o -6 2 -24 152.13 198.25 47.72 o -4 2 -24 1126.39 1153.18 43.35 o -2 2 -24 501.17 491.46 68.45 o 0 2 -24 1862.24 1824.27 59.20 o 2 2 -24 2373.42 2091.33 59.18 o 4 2 -24 2925.42 2881.27 118.96 o 6 2 -24 980.89 942.06 36.40 o 8 2 -24 2387.18 2510.17 68.50 o 10 2 -24 524.69 583.67 29.95 o 12 2 -24 504.58 579.21 31.21 o 14 2 -24 376.94 442.25 86.42 o -7 3 -24 217.00 228.64 23.51 o -5 3 -24 16.62 0.68 16.90 o -3 3 -24 342.10 323.33 23.89 o -1 3 -24 14.19 65.05 18.13 o 1 3 -24 435.48 382.74 50.59 o 3 3 -24 37.30 45.78 16.16 o 5 3 -24 394.05 352.67 23.95 o 7 3 -24 354.65 318.59 69.44 o 9 3 -24 100.05 87.31 19.19 o 11 3 -24 96.55 58.45 30.65 o -4 4 -24 1307.00 1338.49 64.72 o -2 4 -24 470.88 616.48 42.18 o 0 4 -24 33.88 55.22 24.84 o 2 4 -24 122.08 62.88 23.05 o 4 4 -24 100.10 71.60 29.58 o 6 4 -24 42.21 20.98 17.34 o 8 4 -24 277.98 221.81 32.53 o 10 4 -24 103.88 131.00 30.74 o -9 1 -23 190.64 207.47 23.62 o -5 1 -23 1383.21 1442.46 66.69 o -3 1 -23 1036.44 1193.63 41.69 o -1 1 -23 1486.30 1398.91 45.39 o 1 1 -23 1690.73 1782.44 74.45 o 3 1 -23 1450.64 1352.06 61.86 o 5 1 -23 2489.26 2389.93 121.17 o 7 1 -23 709.42 690.00 30.71 o 9 1 -23 514.97 514.19 27.80 o 13 1 -23 153.01 162.60 21.14 o 15 1 -23 543.78 624.71 45.75 o -8 2 -23 1.01 -0.24 24.22 o -6 2 -23 417.74 372.15 54.60 o -4 2 -23 131.02 139.29 19.26 o -2 2 -23 266.40 279.83 22.33 o 0 2 -23 612.50 497.54 26.85 o 2 2 -23 1730.65 1417.07 102.55 o 4 2 -23 3557.59 3047.55 150.44 o 6 2 -23 302.50 235.20 21.04 o 8 2 -23 130.33 121.21 18.96 o 10 2 -23 936.25 895.08 51.31 o 12 2 -23 90.03 137.23 21.57 o 14 2 -23 5.38 -3.03 35.48 o -7 3 -23 289.16 342.89 25.96 o -5 3 -23 497.71 514.95 28.18 o -3 3 -23 389.86 447.61 26.41 o -1 3 -23 1778.38 1616.98 50.32 o 1 3 -23 234.42 256.31 32.44 o 3 3 -23 704.87 665.53 50.50 o 5 3 -23 500.49 562.61 27.80 o 7 3 -23 834.03 907.81 68.73 o 9 3 -23 151.46 161.80 19.84 o 11 3 -23 1380.33 1418.07 99.05 o 13 3 -23 300.89 341.04 45.57 o -6 4 -23 92.87 102.59 29.85 o -4 4 -23 161.19 240.93 31.46 o -2 4 -23 152.15 131.72 28.06 o 0 4 -23 61.35 45.57 23.77 o 2 4 -23 71.04 61.00 52.37 o 4 4 -23 272.08 260.86 27.34 o 6 4 -23 86.47 113.01 19.26 o 8 4 -23 146.15 126.71 28.95 o 10 4 -23 12.32 -9.27 24.03 o -10 0 -22 1374.38 1297.59 65.79 o -8 0 -22 1021.98 1175.03 61.32 o -6 0 -22 9718.92 10479.76 323.42 o -4 0 -22 3271.36 3265.85 117.68 o -2 0 -22 4817.54 4546.09 152.87 o 2 0 -22 2442.42 2640.43 97.82 o 4 0 -22 2970.93 2499.53 94.33 o 6 0 -22 1248.20 1299.44 60.61 o 8 0 -22 707.86 674.45 43.25 o 10 0 -22 9544.88 10424.96 320.52 o 12 0 -22 676.11 723.77 46.65 o 14 0 -22 3183.35 3950.54 139.95 o 16 0 -22 75.65 72.74 26.99 o -11 1 -22 107.80 113.02 21.36 o -9 1 -22 15.00 21.82 24.40 o -7 1 -22 192.52 240.22 24.04 o -5 1 -22 66.03 54.35 16.61 o -3 1 -22 160.99 182.65 33.96 o -1 1 -22 531.33 556.26 27.74 o 1 1 -22 203.05 394.68 61.04 o 3 1 -22 67.73 63.10 16.36 o 5 1 -22 674.04 728.20 35.40 o 7 1 -22 116.31 111.11 17.88 o 9 1 -22 237.51 242.26 22.46 o 11 1 -22 230.14 194.21 21.23 o 13 1 -22 193.69 192.23 21.61 o 15 1 -22 36.35 20.56 18.44 o -10 2 -22 496.64 542.20 31.45 o -8 2 -22 140.47 152.12 20.84 o -6 2 -22 1477.42 1620.38 51.07 o -4 2 -22 1053.17 1110.19 39.94 o -2 2 -22 2250.20 2201.20 61.49 o 0 2 -22 609.98 589.54 32.26 o 2 2 -22 4191.81 3975.46 95.94 o 4 2 -22 417.75 448.75 25.46 o 6 2 -22 2276.42 2410.51 109.18 o 8 2 -22 1254.95 1338.15 44.05 o 10 2 -22 2262.95 2400.32 66.29 o 12 2 -22 177.98 165.56 20.66 o 14 2 -22 1253.07 1389.33 47.59 o 16 2 -22 16.55 24.03 33.78 o -9 3 -22 175.69 133.83 27.52 o -7 3 -22 58.55 67.00 18.69 o -5 3 -22 625.72 549.08 29.00 o -3 3 -22 147.06 122.97 18.07 o -1 3 -22 195.39 157.71 19.27 o 1 3 -22 103.92 85.78 32.17 o 3 3 -22 455.90 385.87 23.76 o 5 3 -22 158.23 124.83 21.54 o 7 3 -22 486.64 429.87 36.28 o 9 3 -22 365.81 346.24 20.70 o 11 3 -22 1118.33 1166.84 58.45 o 13 3 -22 79.57 55.80 19.02 o -6 4 -22 37.44 73.27 26.99 o -4 4 -22 96.73 131.18 27.88 o -2 4 -22 531.59 514.60 38.07 o 0 4 -22 519.87 572.34 39.32 o 2 4 -22 1977.46 1931.29 120.15 o 4 4 -22 1142.23 1143.01 39.96 o 6 4 -22 784.07 728.53 30.57 o 8 4 -22 234.99 245.69 23.98 o 10 4 -22 8.58 -18.97 51.21 o 12 4 -22 38.61 91.73 29.94 o 3 5 -22 93.54 111.70 30.20 o 5 5 -22 299.36 283.83 39.68 o 7 5 -22 99.51 76.67 28.42 o -11 1 -21 681.69 746.36 34.92 o -9 1 -21 34.18 47.89 18.09 o -7 1 -21 3559.17 3744.30 93.84 o -5 1 -21 62.56 47.12 16.16 o -3 1 -21 3120.78 3242.14 92.96 o -1 1 -21 389.08 377.94 23.75 o 1 1 -21 5549.03 5511.60 126.28 o 3 1 -21 42.74 26.62 18.23 o 5 1 -21 5414.58 5367.66 123.95 o 7 1 -21 18.63 -13.14 13.14 o 9 1 -21 6133.58 6289.60 143.01 o 11 1 -21 1661.15 1648.66 50.80 o 13 1 -21 3370.41 3704.66 93.09 o 15 1 -21 22.19 3.72 31.27 o 17 1 -21 1043.26 1096.42 43.04 o -10 2 -21 52.93 69.80 25.91 o -8 2 -21 183.53 206.20 27.17 o -6 2 -21 590.56 561.12 56.39 o -4 2 -21 1282.65 1368.12 44.48 o -2 2 -21 94.71 81.48 16.93 o 0 2 -21 22.70 63.02 15.79 o 2 2 -21 575.35 478.63 25.34 o 4 2 -21 71.54 48.88 21.62 o 6 2 -21 336.61 267.14 20.73 o 8 2 -21 104.30 75.16 47.99 o 10 2 -21 29.34 16.34 15.79 o 12 2 -21 626.72 748.92 33.05 o 14 2 -21 48.01 87.39 19.26 o 16 2 -21 7.65 -11.40 17.18 o -9 3 -21 265.24 293.16 24.68 o -7 3 -21 1423.57 1495.55 49.07 o -5 3 -21 344.56 440.44 25.91 o -3 3 -21 1709.17 1647.54 50.11 o -1 3 -21 700.14 606.70 28.05 o 1 3 -21 675.55 627.27 28.29 o 3 3 -21 118.13 121.09 17.81 o 5 3 -21 2003.01 2029.30 57.01 o 7 3 -21 432.20 402.23 27.56 o 9 3 -21 490.57 517.77 23.41 o 11 3 -21 567.42 598.47 30.27 o 13 3 -21 609.22 662.42 43.17 o 15 3 -21 456.47 476.00 45.93 o -8 4 -21 54.08 43.79 25.38 o -6 4 -21 74.70 77.21 25.91 o -4 4 -21 483.57 439.88 36.46 o -2 4 -21 143.66 146.02 26.09 o 0 4 -21 305.19 316.53 22.49 o 2 4 -21 186.05 175.96 29.22 o 4 4 -21 281.88 246.78 17.57 o 6 4 -21 80.57 69.53 20.22 o 8 4 -21 263.98 206.32 32.70 o 10 4 -21 2.84 -5.13 20.10 o 12 4 -21 432.69 375.92 37.62 o 1 5 -21 224.09 242.71 33.24 o 3 5 -21 673.14 758.79 51.66 o 5 5 -21 951.48 1004.28 61.32 o 7 5 -21 582.91 641.69 48.44 o 9 5 -21 29.75 6.97 25.20 o -12 0 -20 2276.82 2366.79 96.43 o -10 0 -20 78.59 78.46 27.52 o -8 0 -20 8374.53 8832.31 276.83 o -6 0 -20 359.82 330.13 32.88 o -4 0 -20 13489.53 13453.54 404.64 o -2 0 -20 574.11 542.34 38.07 o 0 0 -20 7812.81 7555.55 235.78 o 2 0 -20 19.57 8.76 20.02 o 4 0 -20 3226.09 3059.16 109.00 o 6 0 -20 678.98 577.74 38.25 o 8 0 -20 7432.42 7174.44 225.93 o 10 0 -20 484.44 476.54 37.72 o 12 0 -20 3667.96 3754.54 131.44 o 14 0 -20 376.36 303.31 33.06 o 16 0 -20 1398.46 1517.33 71.70 o 18 0 -20 209.22 226.62 36.28 o -13 1 -20 137.01 127.19 40.21 o -11 1 -20 155.89 167.52 21.89 o -9 1 -20 137.75 162.34 21.89 o -7 1 -20 398.98 406.92 25.72 o -5 1 -20 330.79 314.22 31.81 o -3 1 -20 1054.63 1049.99 64.54 o -1 1 -20 688.27 822.70 32.36 o 1 1 -20 1008.28 936.39 69.82 o 3 1 -20 1450.40 1557.71 46.76 o 5 1 -20 548.86 505.55 47.27 o 7 1 -20 875.24 846.54 64.99 o 9 1 -20 204.99 161.91 19.45 o 11 1 -20 1033.50 1019.92 38.30 o 13 1 -20 193.52 208.69 21.36 o 15 1 -20 235.06 233.76 23.46 o 17 1 -20 170.26 154.65 22.57 o -12 2 -20 254.77 317.53 25.53 o -10 2 -20 386.15 425.61 27.47 o -8 2 -20 602.44 673.63 32.17 o -6 2 -20 803.96 915.54 35.71 o -4 2 -20 1908.00 1999.34 56.79 o -2 2 -20 605.01 735.78 30.71 o 0 2 -20 2047.67 1845.98 52.61 o 2 2 -20 3099.04 3151.44 108.68 o 4 2 -20 2139.29 2113.94 74.39 o 6 2 -20 1426.95 1403.67 36.79 o 8 2 -20 3205.68 3116.97 79.10 o 10 2 -20 678.73 720.73 38.43 o 12 2 -20 484.08 540.94 28.31 o 14 2 -20 307.12 378.97 25.90 o 16 2 -20 155.68 211.99 22.87 o -11 3 -20 236.14 221.68 36.10 o -9 3 -20 96.57 99.30 19.81 o -7 3 -20 5.23 -1.64 15.86 o -5 3 -20 976.47 932.70 35.84 o -3 3 -20 4.70 22.27 14.89 o -1 3 -20 231.56 234.91 34.85 o 1 3 -20 118.66 119.38 26.99 o 3 3 -20 620.18 512.47 21.38 o 5 3 -20 237.22 206.15 16.18 o 7 3 -20 154.36 154.87 15.40 o 9 3 -20 759.33 798.83 32.22 o 11 3 -20 152.67 118.45 47.72 o 13 3 -20 39.21 60.43 22.43 o 15 3 -20 78.53 102.18 36.64 o -8 4 -20 127.39 173.35 29.13 o -6 4 -20 65.52 66.66 26.09 o -4 4 -20 368.92 366.77 34.50 o -2 4 -20 38.47 54.51 23.05 o 0 4 -20 135.04 132.45 15.04 o 2 4 -20 242.19 234.29 18.16 o 4 4 -20 443.97 453.01 20.88 o 6 4 -20 426.33 398.99 20.17 o 8 4 -20 992.56 901.51 37.59 o 10 4 -20 121.73 193.96 30.29 o 12 4 -20 429.85 367.49 37.00 o 14 4 -20 575.93 729.80 49.15 o -3 5 -20 40.98 39.68 25.91 o -1 5 -20 428.00 401.44 40.57 o 1 5 -20 2.16 -20.19 20.19 o 3 5 -20 365.48 347.28 36.81 o 5 5 -20 54.23 76.31 30.03 o 7 5 -20 196.07 138.69 29.85 o 9 5 -20 89.56 68.81 28.60 o 11 5 -20 104.22 62.91 32.17 o 0 6 -20 272.03 255.22 37.18 o 2 6 -20 281.35 238.07 35.03 o 4 6 -20 263.75 279.71 38.25 o -13 1 -19 1457.76 1674.61 54.36 o -11 1 -19 41.62 24.86 17.12 o -9 1 -19 1810.62 2076.91 85.44 o -7 1 -19 599.29 552.38 28.47 o -5 1 -19 2323.82 2512.62 67.22 o -3 1 -19 402.28 345.69 31.10 o -1 1 -19 6149.61 5883.69 133.34 o 1 1 -19 594.50 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