# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Compound X' _shelx_refln_list_code 4 _shelx_F_calc_maximum 268.52 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.7694 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 26.4640 _cell_length_b 5.4670 _cell_length_c 21.4770 _cell_angle_alpha 90.000 _cell_angle_beta 123.931 _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 6 0 0 39852.27 39426.94 910.22 o 8 0 0 9022.06 9022.71 325.42 o 10 0 0 7918.42 8628.60 183.07 o 12 0 0 1408.35 1532.03 53.45 o 14 0 0 1025.22 982.51 27.11 o 16 0 0 6.67 6.39 16.48 o 18 0 0 81.90 50.60 33.78 o 20 0 0 929.72 887.76 60.72 o 22 0 0 4164.35 4350.59 96.48 o 24 0 0 3271.39 3256.64 69.63 o 26 0 0 2855.41 2519.78 163.30 o 28 0 0 931.53 896.23 58.30 o 5 1 0 253.93 406.36 75.94 o 7 1 0 2172.23 2397.02 32.01 o 9 1 0 536.36 467.78 18.01 o 11 1 0 125.56 74.64 33.36 o 13 1 0 108.39 89.42 26.54 o 15 1 0 19.81 47.64 30.67 o 17 1 0 74.31 62.83 14.69 o 19 1 0 694.95 670.92 41.60 o 21 1 0 492.84 485.08 26.35 o 23 1 0 1001.82 829.51 45.67 o 25 1 0 529.84 477.10 31.63 o 27 1 0 63.98 111.52 39.94 o 2 2 0 9299.86 9925.64 262.10 o 4 2 0 804.58 610.31 64.55 o 6 2 0 239.53 235.69 65.69 o 8 2 0 5051.24 5392.02 251.05 o 10 2 0 1587.07 1546.02 36.24 o 12 2 0 961.86 1040.83 45.21 o 14 2 0 289.45 241.08 55.55 o 16 2 0 220.10 266.86 16.98 o 18 2 0 527.26 555.65 25.70 o 20 2 0 45.31 64.21 26.76 o 22 2 0 91.43 60.33 19.00 o 24 2 0 382.23 309.45 41.32 o 26 2 0 89.42 30.13 48.04 o 3 3 0 2261.52 2289.82 84.66 o 5 3 0 8025.17 7658.00 734.76 o 7 3 0 9.63 0.13 24.87 o 9 3 0 106.16 113.61 16.46 o 11 3 0 3.73 -29.98 31.85 o 13 3 0 51.32 42.28 24.76 o 15 3 0 387.51 499.92 85.15 o 17 3 0 959.79 928.78 36.69 o 19 3 0 353.62 355.05 54.94 o 21 3 0 6.85 -10.27 38.38 o 23 3 0 31.55 4.34 31.67 o 25 3 0 64.90 104.05 43.39 o 0 4 0 10882.62 11240.87 307.77 o 2 4 0 86.74 23.35 44.49 o 4 4 0 2978.15 3362.76 118.35 o 6 4 0 70.30 105.08 25.56 o 8 4 0 11.47 14.38 18.89 o 10 4 0 56.21 -31.16 34.61 o 12 4 0 23.60 -13.80 65.68 o 14 4 0 294.15 324.23 77.61 o 16 4 0 304.30 215.95 34.08 o 18 4 0 356.72 281.76 36.84 o 20 4 0 9.91 100.55 51.96 o 22 4 0 152.50 79.07 54.07 o 1 5 0 3306.94 3418.57 88.91 o 3 5 0 2409.03 2386.31 108.57 o 5 5 0 343.21 592.81 233.61 o 7 5 0 953.51 650.29 73.78 o 9 5 0 5.95 53.57 54.83 o 11 5 0 83.07 181.27 76.74 o 13 5 0 60.63 -112.25 74.83 o 15 5 0 25.98 172.40 80.39 o 17 5 0 159.15 73.86 89.65 o 19 5 0 86.32 109.82 170.65 o 0 6 0 605.21 608.81 74.99 o 2 6 0 415.62 459.50 46.40 o 4 6 0 39.91 22.93 41.14 o 6 6 0 35.92 115.28 81.75 o 8 6 0 23.70 51.62 33.81 o 10 6 0 26.91 -120.97 89.29 o 12 6 0 4.06 -38.88 105.23 o 14 6 0 58.70 94.64 107.24 o 1 7 0 34.44 40.42 130.66 o 3 7 0 0.12 -35.24 46.92 o -27 1 1 702.45 691.14 59.36 o -25 1 1 31.17 33.04 22.02 o -23 1 1 2.06 17.25 18.45 o -21 1 1 2654.89 2531.46 100.13 o -19 1 1 285.43 382.68 49.18 o -17 1 1 777.19 825.14 23.69 o -15 1 1 8181.34 8529.39 168.37 o -13 1 1 258.48 224.29 15.37 o -11 1 1 2107.47 2165.76 93.71 o -9 1 1 9113.79 9315.31 187.91 o -7 1 1 509.35 495.22 50.60 o -5 1 1 1525.91 1777.99 65.01 o 3 1 1 29507.52 27697.94 1209.44 o 5 1 1 11428.49 11411.83 427.87 o 7 1 1 571.64 457.30 18.63 o 9 1 1 2282.03 2502.62 31.91 o 11 1 1 2086.85 2273.04 40.99 o 13 1 1 503.36 528.56 26.31 o 15 1 1 7.44 33.41 13.21 o 17 1 1 1183.86 1169.22 40.42 o 19 1 1 1340.28 1210.67 29.86 o 21 1 1 540.93 524.14 28.61 o 23 1 1 22.92 29.96 29.17 o 25 1 1 274.03 320.89 45.03 o 27 1 1 286.72 336.74 42.86 o -28 2 1 20.39 12.87 67.82 o -26 2 1 31.57 63.74 52.00 o -24 2 1 232.39 218.90 20.02 o -22 2 1 22.57 12.97 19.98 o -20 2 1 11.10 2.79 19.84 o -18 2 1 42.44 104.14 66.28 o -16 2 1 38.19 99.51 35.23 o -14 2 1 0.42 23.73 29.11 o -12 2 1 2387.44 2301.59 79.67 o -10 2 1 525.44 691.16 35.62 o -8 2 1 3477.99 3862.04 154.01 o -6 2 1 129.76 121.90 47.12 o -4 2 1 1026.77 1177.39 51.38 o -2 2 1 19931.06 20439.46 525.23 o 2 2 1 253.72 151.11 138.82 o 4 2 1 877.89 817.39 52.46 o 6 2 1 2004.47 2027.98 167.10 o 8 2 1 22.12 21.93 23.53 o 10 2 1 490.57 479.84 28.74 o 12 2 1 1082.52 1096.68 63.05 o 14 2 1 91.21 153.54 16.67 o 16 2 1 149.50 168.39 19.54 o 18 2 1 1806.63 1774.99 39.27 o 20 2 1 155.56 123.41 27.92 o 22 2 1 0.04 25.17 20.38 o 24 2 1 554.02 456.31 48.80 o 26 2 1 247.71 307.00 78.53 o -25 3 1 7.92 -50.60 33.73 o -23 3 1 159.82 209.78 54.52 o -21 3 1 127.32 165.67 41.77 o -19 3 1 167.00 214.87 35.44 o -17 3 1 1281.37 1358.23 43.20 o -15 3 1 2696.03 2655.76 61.46 o -13 3 1 166.44 221.80 96.95 o -11 3 1 1865.71 1907.03 60.90 o -9 3 1 8878.05 9175.66 401.19 o -7 3 1 24.91 -41.76 44.28 o -5 3 1 2125.52 2516.54 91.04 o -3 3 1 1967.98 2092.43 74.68 o -1 3 1 2361.75 2473.49 85.74 o 3 3 1 560.98 474.00 49.38 o 5 3 1 753.50 677.82 46.01 o 7 3 1 23.27 113.15 17.85 o 9 3 1 0.75 1.12 23.94 o 11 3 1 136.56 140.06 16.25 o 13 3 1 91.64 115.65 16.97 o 15 3 1 39.53 22.18 24.03 o 17 3 1 1982.51 1833.31 91.36 o 19 3 1 235.39 306.81 38.99 o 21 3 1 59.54 50.70 17.83 o 23 3 1 828.28 786.08 40.73 o 25 3 1 55.69 1.00 51.51 o -24 4 1 2.58 -14.46 90.65 o -22 4 1 106.68 35.65 45.59 o -20 4 1 1253.30 1287.11 63.03 o -18 4 1 322.95 196.60 79.05 o -16 4 1 14.88 -68.51 66.45 o -14 4 1 725.01 738.16 88.72 o -12 4 1 140.92 93.76 43.05 o -10 4 1 412.19 421.31 23.27 o -8 4 1 546.57 538.39 26.70 o -6 4 1 22.49 -72.06 48.04 o -4 4 1 562.34 625.73 46.49 o -2 4 1 5.23 -0.10 39.96 o 0 4 1 5.50 95.56 108.16 o 2 4 1 971.52 1081.37 65.63 o 4 4 1 1860.67 1700.26 135.88 o 6 4 1 30.71 21.07 76.20 o 8 4 1 938.66 787.01 128.50 o 10 4 1 324.69 175.91 76.76 o 12 4 1 2.25 6.48 72.57 o 14 4 1 2.71 -10.18 15.38 o 16 4 1 366.24 400.65 45.67 o 18 4 1 407.61 340.80 61.28 o 20 4 1 69.92 53.64 38.88 o 22 4 1 462.77 542.32 60.74 o -19 5 1 393.97 443.86 71.65 o -15 5 1 0.47 -102.76 70.82 o -13 5 1 35.92 153.89 77.66 o -11 5 1 55.32 74.83 118.04 o -9 5 1 186.09 174.46 24.58 o -7 5 1 156.47 95.25 52.18 o -5 5 1 61.97 -60.56 40.37 o -3 5 1 1820.85 1927.74 95.61 o -1 5 1 114.58 3.89 45.21 o 1 5 1 205.83 194.89 100.45 o 3 5 1 56.13 136.96 64.24 o 5 5 1 104.26 98.22 32.10 o 7 5 1 870.60 799.40 39.20 o 9 5 1 23.55 -0.64 50.10 o 11 5 1 66.03 51.73 21.19 o 13 5 1 356.76 311.37 99.34 o 15 5 1 287.62 202.85 83.99 o 17 5 1 9.09 19.85 42.17 o 19 5 1 62.37 -8.42 77.33 o -14 6 1 2.63 63.00 106.21 o -12 6 1 388.22 457.34 99.93 o -10 6 1 2.79 -47.37 49.89 o -8 6 1 2.10 -51.27 34.18 o -6 6 1 295.93 337.72 63.03 o -4 6 1 1267.69 1250.35 62.70 o -2 6 1 129.54 159.28 51.84 o 0 6 1 13.67 9.57 39.99 o 2 6 1 911.96 1029.34 175.90 o 4 6 1 0.48 -14.50 36.29 o 6 6 1 2.06 20.28 72.83 o 8 6 1 42.12 32.40 80.80 o 10 6 1 111.69 88.04 91.91 o 12 6 1 2.83 158.98 112.69 o 14 6 1 6.02 122.97 122.72 o -5 7 1 137.67 256.99 111.23 o -3 7 1 25.16 -37.03 85.51 o -1 7 1 53.27 37.55 69.14 o 1 7 1 0.24 5.52 45.04 o 3 7 1 5.58 28.59 49.74 o -28 0 2 8.30 -17.13 38.62 o -26 0 2 547.33 736.29 74.73 o -24 0 2 14.17 -41.36 27.57 o -22 0 2 22.87 0.35 57.74 o -20 0 2 7230.47 7060.45 119.50 o -18 0 2 348.47 411.80 22.19 o -16 0 2 7876.82 7763.33 170.09 o -14 0 2 2822.81 2928.13 59.96 o -12 0 2 2.15 3.78 65.94 o -10 0 2 20981.74 21974.59 625.47 o -8 0 2 5769.91 5793.92 113.49 o 4 0 2 31349.69 31500.87 620.57 o 6 0 2 3086.72 3020.26 78.02 o 8 0 2 572.43 617.96 39.50 o 10 0 2 3.36 103.09 20.55 o 12 0 2 1118.36 1108.08 35.10 o 14 0 2 34.13 79.42 33.38 o 16 0 2 254.41 218.58 29.92 o 18 0 2 771.22 851.97 31.80 o 20 0 2 54.54 0.48 23.87 o 22 0 2 95.78 141.23 42.83 o 24 0 2 1551.04 1564.77 61.80 o 26 0 2 1231.98 1036.12 87.72 o -29 1 2 100.87 86.94 39.20 o -27 1 2 5.37 43.20 39.31 o -25 1 2 7.24 16.27 41.03 o -23 1 2 2.42 15.75 22.29 o -21 1 2 2795.00 2755.74 73.37 o -19 1 2 243.20 264.60 18.03 o -17 1 2 2322.55 2174.13 60.98 o -15 1 2 2206.52 2130.74 91.99 o -13 1 2 5609.53 6211.95 130.76 o -11 1 2 6286.85 6541.36 184.81 o -9 1 2 6402.27 6221.41 326.45 o -7 1 2 216.09 1797.25 1192.28 o -5 1 2 5689.82 6166.26 117.08 o 1 1 2 10571.93 9931.51 180.57 o 3 1 2 23137.73 22438.78 574.66 o 5 1 2 10758.67 11224.75 174.66 o 7 1 2 7867.04 7828.21 116.49 o 9 1 2 120.21 173.46 20.23 o 11 1 2 1037.38 984.58 35.32 o 13 1 2 550.78 611.37 23.93 o 15 1 2 1335.92 1255.59 29.43 o 17 1 2 5118.71 5170.38 88.85 o 19 1 2 2003.08 1867.23 50.96 o 21 1 2 295.03 348.09 26.23 o 23 1 2 80.86 93.96 30.68 o 25 1 2 17.80 46.80 31.56 o -28 2 2 3.02 57.15 40.34 o -26 2 2 93.47 66.37 22.84 o -24 2 2 302.18 228.41 44.03 o -22 2 2 233.83 286.67 36.48 o -20 2 2 0.00 19.83 12.99 o -18 2 2 345.06 316.82 31.16 o -16 2 2 234.27 261.96 38.85 o -14 2 2 1342.91 1493.99 38.33 o -12 2 2 638.50 683.44 32.64 o -10 2 2 331.62 255.35 29.09 o -8 2 2 514.82 524.18 24.96 o -6 2 2 782.74 672.55 29.95 o -2 2 2 0.04 -11.26 24.07 o 2 2 2 131.47 63.13 15.34 o 4 2 2 184.46 128.11 40.09 o 6 2 2 421.22 895.80 145.61 o 8 2 2 234.91 237.37 21.21 o 10 2 2 11.71 43.34 14.35 o 12 2 2 1444.29 1314.02 24.16 o 14 2 2 674.50 686.84 28.89 o 16 2 2 86.59 153.24 39.58 o 18 2 2 22.29 35.57 21.51 o 20 2 2 75.93 86.78 19.76 o 22 2 2 90.58 89.43 28.52 o 24 2 2 2.87 -36.00 24.00 o -27 3 2 13.19 -44.44 94.94 o -25 3 2 48.33 -3.62 40.59 o -23 3 2 26.50 -7.16 28.92 o -21 3 2 25.56 26.92 34.84 o -19 3 2 894.95 929.24 41.27 o -17 3 2 20.72 -37.17 38.73 o -15 3 2 311.14 258.55 61.26 o -13 3 2 1.50 -51.40 34.27 o -11 3 2 14.88 185.16 49.38 o -9 3 2 693.07 731.35 89.05 o -7 3 2 1657.82 1737.49 73.75 o -5 3 2 1318.95 1385.02 57.40 o -1 3 2 1185.70 1082.86 49.27 o 3 3 2 1041.68 868.06 46.98 o 5 3 2 47.24 -28.42 18.95 o 7 3 2 1631.87 1607.42 116.37 o 9 3 2 1824.91 1593.66 57.68 o 11 3 2 33.36 41.76 33.69 o 13 3 2 1270.20 1230.08 35.63 o 15 3 2 1185.12 1129.04 32.53 o 17 3 2 2.75 -16.31 19.32 o 19 3 2 31.43 35.07 30.76 o 21 3 2 46.44 85.59 28.54 o 23 3 2 159.69 31.18 42.57 o -24 4 2 21.38 98.71 63.93 o -22 4 2 95.06 94.95 63.38 o -20 4 2 1955.45 1975.88 63.72 o -18 4 2 576.46 590.47 41.92 o -16 4 2 2396.30 2603.77 118.04 o -14 4 2 1567.60 1699.89 91.65 o -12 4 2 268.80 67.79 60.84 o -10 4 2 755.35 635.21 65.11 o -8 4 2 784.55 821.13 48.84 o -6 4 2 684.58 785.73 50.87 o -4 4 2 159.40 11.73 43.67 o -2 4 2 6.55 -70.98 47.32 o 0 4 2 822.12 855.89 54.42 o 2 4 2 2252.36 2278.97 93.09 o 4 4 2 1773.78 1872.68 55.16 o 6 4 2 13.25 95.10 39.81 o 8 4 2 19.21 -3.11 67.27 o 10 4 2 580.05 391.34 77.30 o 12 4 2 402.17 385.09 26.27 o 14 4 2 581.18 506.83 51.14 o 16 4 2 1.43 -20.43 73.16 o 18 4 2 157.28 110.92 64.68 o 20 4 2 319.64 466.52 49.19 o 22 4 2 878.02 810.53 63.84 o -21 5 2 808.54 901.50 69.20 o -19 5 2 354.75 501.56 52.33 o -17 5 2 2.48 -116.96 77.97 o -15 5 2 162.21 86.87 76.94 o -13 5 2 433.77 362.91 87.28 o -11 5 2 3.98 53.34 66.55 o -9 5 2 69.42 4.76 22.94 o -7 5 2 186.48 277.12 61.92 o -5 5 2 192.80 51.38 56.22 o -3 5 2 13.07 -12.04 42.48 o -1 5 2 540.30 679.31 211.46 o 1 5 2 732.31 875.48 73.21 o 3 5 2 6096.78 5962.63 462.27 o 5 5 2 387.42 331.10 76.92 o 7 5 2 1973.02 1873.02 192.41 o 9 5 2 83.32 73.92 44.23 o 11 5 2 10.98 135.49 41.69 o 13 5 2 190.72 126.38 41.80 o 15 5 2 29.18 -60.72 80.54 o 17 5 2 31.70 -46.32 54.16 o -16 6 2 189.72 404.67 123.18 o -14 6 2 41.74 -77.82 100.04 o -12 6 2 38.93 61.92 93.50 o -10 6 2 60.74 54.93 24.45 o -8 6 2 35.38 28.91 63.88 o -6 6 2 70.26 205.42 73.45 o -4 6 2 222.85 273.34 54.29 o -2 6 2 110.70 95.96 48.13 o 0 6 2 8.34 181.88 258.11 o 2 6 2 443.11 416.49 38.47 o 4 6 2 85.01 117.78 39.53 o 6 6 2 8.30 -69.64 46.43 o 8 6 2 186.39 124.00 55.86 o 10 6 2 839.81 919.43 192.64 o 12 6 2 5.42 -18.36 97.62 o -5 7 2 187.29 302.54 60.70 o -3 7 2 132.35 132.51 94.92 o -1 7 2 288.55 382.03 62.90 o 1 7 2 31.39 105.49 51.39 o 3 7 2 320.34 274.08 84.86 o -29 1 3 277.99 347.44 65.79 o -27 1 3 174.86 157.34 23.33 o -25 1 3 654.43 640.17 37.00 o -23 1 3 8.90 43.73 25.00 o -21 1 3 112.61 126.89 16.47 o -19 1 3 4.92 44.22 16.26 o -17 1 3 1070.19 1028.74 41.67 o -15 1 3 287.39 255.54 27.98 o -13 1 3 2011.49 2087.88 48.19 o -11 1 3 1858.56 2021.84 74.90 o -9 1 3 50.10 -33.79 110.42 o -7 1 3 1408.45 2436.35 739.91 o -5 1 3 27.49 174.20 82.60 o -3 1 3 1615.57 1727.64 94.74 o -1 1 3 225.37 308.90 17.54 o 1 1 3 10661.89 9696.53 145.23 o 3 1 3 6013.69 5020.69 76.37 o 5 1 3 1587.28 1443.86 22.02 o 7 1 3 5065.29 4952.81 78.95 o 9 1 3 3149.65 3145.09 39.55 o 11 1 3 146.00 160.00 17.14 o 13 1 3 374.79 418.34 17.14 o 15 1 3 214.03 243.60 23.44 o 17 1 3 237.73 237.46 18.94 o 19 1 3 90.64 91.94 21.37 o 21 1 3 16.76 19.96 26.87 o 23 1 3 52.74 10.94 28.79 o 25 1 3 248.69 342.13 32.90 o -28 2 3 14.36 63.80 54.77 o -26 2 3 263.21 266.68 56.06 o -24 2 3 1.39 -5.28 29.54 o -22 2 3 52.57 45.05 17.84 o -20 2 3 16.55 14.22 9.72 o -18 2 3 346.54 241.50 73.23 o -16 2 3 1142.55 1066.71 34.88 o -14 2 3 29.28 91.14 36.83 o -12 2 3 686.93 658.62 31.57 o -10 2 3 2073.10 2168.04 56.74 o -8 2 3 1372.32 1566.39 94.53 o -6 2 3 984.38 1102.84 104.56 o -4 2 3 5608.13 5868.18 114.24 o -2 2 3 639.51 538.24 33.69 o 0 2 3 1112.72 1029.78 40.73 o 2 2 3 1841.52 1712.98 154.45 o 4 2 3 24.18 50.04 19.60 o 6 2 3 4406.18 4320.49 136.08 o 8 2 3 1880.78 2117.46 72.72 o 10 2 3 620.61 705.95 27.13 o 12 2 3 274.02 313.56 32.72 o 14 2 3 296.16 281.89 18.33 o 16 2 3 796.39 788.82 33.40 o 18 2 3 1117.87 985.85 27.79 o 20 2 3 46.40 20.98 32.94 o 22 2 3 49.09 26.18 48.19 o 24 2 3 11.59 11.13 48.21 o -27 3 3 593.11 588.94 63.48 o -25 3 3 248.41 191.08 70.74 o -23 3 3 178.67 348.79 101.50 o -21 3 3 12.20 52.17 34.41 o -19 3 3 23.15 -82.82 55.21 o -17 3 3 422.42 494.71 45.06 o -15 3 3 38.41 -15.38 37.39 o -13 3 3 366.06 286.48 81.93 o -11 3 3 198.07 313.39 84.30 o -9 3 3 841.53 908.15 100.81 o -7 3 3 363.71 481.92 40.84 o -5 3 3 269.13 246.98 41.35 o -3 3 3 2.55 145.55 35.03 o -1 3 3 811.14 719.80 43.82 o 1 3 3 318.68 298.62 30.55 o 3 3 3 1422.30 1419.23 161.16 o 5 3 3 139.84 221.08 22.46 o 7 3 3 5.30 -25.85 22.35 o 9 3 3 329.19 358.76 67.23 o 11 3 3 17.36 13.75 22.10 o 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