# # 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 235.49 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.8320 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.8610 _cell_length_b 7.8943 _cell_length_c 13.9022 _cell_angle_alpha 76.030 _cell_angle_beta 88.103 _cell_angle_gamma 70.154 _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 0 0 16082.10 11925.01 2131.99 o 2 0 0 2132.39 2497.90 273.39 o 3 0 0 72.54 68.99 10.95 o 4 0 0 214.26 197.07 21.34 o 5 0 0 1137.15 937.99 412.76 o 6 0 0 2509.97 3088.83 152.31 o 7 0 0 1458.51 1673.88 109.66 o -6 1 0 12.02 13.53 23.62 o -5 1 0 1189.54 723.47 57.88 o -4 1 0 4951.23 5483.77 382.25 o -3 1 0 8628.42 9246.23 458.47 o -2 1 0 9652.37 10312.71 434.45 o -1 1 0 14836.06 15450.14 660.01 o 0 1 0 338.92 434.62 13.46 o 1 1 0 5662.20 6355.88 281.45 o 2 1 0 20617.88 23767.16 718.21 o 3 1 0 14685.90 14744.74 2038.21 o 4 1 0 883.74 808.73 108.17 o 5 1 0 3078.27 3104.98 184.38 o 6 1 0 1618.35 1710.43 105.09 o 7 1 0 49.85 67.02 35.03 o 8 1 0 401.97 351.83 48.74 o -6 2 0 1398.07 1057.74 92.15 o -5 2 0 2289.06 2042.33 89.86 o -4 2 0 1873.52 1791.96 122.61 o -3 2 0 124.41 117.01 9.23 o -2 2 0 2609.97 2378.16 205.50 o -1 2 0 7452.82 7459.41 560.69 o 0 2 0 14582.85 16021.40 288.99 o 1 2 0 16734.28 17974.95 417.01 o 2 2 0 10104.04 11244.27 440.65 o 3 2 0 1152.20 1263.76 34.98 o 4 2 0 252.07 316.78 16.79 o 5 2 0 1659.60 1883.58 261.21 o 6 2 0 4004.36 4646.95 220.85 o 7 2 0 1214.89 1267.21 89.86 o 8 2 0 713.52 802.67 80.72 o -6 3 0 18.15 45.69 48.74 o -5 3 0 317.18 212.59 77.68 o -4 3 0 1852.78 1757.65 103.57 o -3 3 0 6286.67 4370.50 1355.97 o -2 3 0 8197.74 6776.17 1161.21 o -1 3 0 5403.29 4814.21 433.74 o 0 3 0 1762.27 1979.93 40.44 o 1 3 0 61.22 57.11 10.33 o 2 3 0 3479.77 3648.65 127.31 o 3 3 0 9493.47 9757.24 289.99 o 4 3 0 7529.59 8453.15 301.57 o 5 3 0 4512.32 5026.20 213.23 o 6 3 0 1290.56 1262.64 91.39 o 7 3 0 69.71 51.79 33.51 o 8 3 0 433.23 452.36 62.45 o -5 4 0 1406.98 1463.69 117.28 o -4 4 0 837.61 504.14 36.55 o -3 4 0 502.42 409.96 81.91 o -2 4 0 253.36 268.81 14.07 o -1 4 0 2153.84 1938.16 290.52 o 0 4 0 7029.95 7930.58 173.85 o 1 4 0 9468.27 10056.93 295.81 o 2 4 0 10402.94 11233.87 440.34 o 3 4 0 4710.67 5336.91 220.85 o 4 4 0 65.14 118.80 33.51 o 5 4 0 860.05 814.85 62.45 o 6 4 0 1547.40 1667.78 117.28 o 7 4 0 1420.71 1341.84 102.05 o 8 4 0 889.93 763.07 83.77 o -4 5 0 471.90 560.50 59.40 o -3 5 0 3098.74 3020.82 108.14 o -2 5 0 3200.70 3777.37 135.13 o -1 5 0 5136.04 6113.00 159.73 o 0 5 0 3477.17 3875.17 157.50 o 1 5 0 15.25 13.71 9.85 o 2 5 0 557.24 594.60 53.31 o 3 5 0 4393.86 4554.39 310.71 o 4 5 0 6072.71 6329.96 324.42 o 5 5 0 4247.69 4584.50 254.36 o 6 5 0 1454.53 1453.03 105.09 o 7 5 0 123.73 82.25 45.69 o 8 5 0 17.56 56.35 50.26 o -4 6 0 590.19 691.48 76.15 o -3 6 0 569.58 693.01 77.68 o -2 6 0 802.74 901.67 83.77 o -1 6 0 396.24 452.41 57.12 o 0 6 0 7509.11 9073.18 425.70 o 1 6 0 5890.26 6366.51 310.71 o 2 6 0 5145.41 5043.63 395.24 o 3 6 0 2192.17 2167.70 119.56 o 4 6 0 367.14 292.43 48.74 o 5 6 0 14.25 99.00 42.65 o 6 6 0 780.46 910.81 76.15 o 7 6 0 1133.98 932.13 86.82 o -2 7 0 1472.48 1809.43 117.28 o -1 7 0 3255.59 3974.72 178.20 o 0 7 0 3684.58 4168.08 169.56 o 1 7 0 822.87 888.05 47.35 o 2 7 0 1372.66 1328.13 88.34 o 3 7 0 2389.92 2414.10 156.88 o 4 7 0 649.79 557.45 60.92 o 5 7 0 2556.83 2441.51 147.74 o 6 7 0 2102.64 2060.74 158.40 o 7 7 0 482.67 429.51 67.02 o -1 8 0 26.11 118.80 53.31 o 0 8 0 746.77 868.16 92.91 o 1 8 0 2346.13 2737.92 140.11 o 2 8 0 3488.67 3531.20 173.63 o 3 8 0 2401.16 2578.59 155.36 o 4 8 0 805.22 1008.29 89.86 o 5 8 0 3.34 -13.71 45.69 o 6 8 0 81.83 147.74 53.31 o 2 9 0 31.09 60.61 35.97 o 3 9 0 200.69 146.77 55.59 o -3 -9 1 690.74 572.90 51.15 o -2 -9 1 41.54 30.87 73.87 o -6 -8 1 137.46 257.40 57.88 o -5 -8 1 163.78 150.79 51.79 o -4 -8 1 15.72 -10.66 44.17 o -3 -8 1 1283.64 1200.19 92.91 o -2 -8 1 3477.70 3520.44 197.24 o -1 -8 1 2856.30 3343.55 158.85 o 0 -8 1 1266.24 1388.05 74.29 o 1 -8 1 223.82 272.63 59.40 o -7 -7 1 216.81 229.99 59.40 o -6 -7 1 527.11 548.31 65.49 o -5 -7 1 2307.50 2290.73 159.92 o -4 -7 1 2617.66 2764.41 175.16 o -3 -7 1 2605.06 2962.41 181.25 o -2 -7 1 1743.89 1837.42 77.94 o -1 -7 1 17.11 -0.38 27.42 o 0 -7 1 1543.99 1713.39 70.49 o 1 -7 1 2229.13 2646.19 116.30 o 2 -7 1 1537.39 1849.03 140.12 o -7 -6 1 1126.98 1198.67 112.71 o -6 -6 1 1535.82 1555.07 100.52 o -5 -6 1 475.17 459.97 60.92 o -4 -6 1 8.96 30.46 36.55 o -3 -6 1 1063.40 1065.24 150.02 o -2 -6 1 6352.20 6456.03 937.46 o -1 -6 1 4638.88 5399.24 604.67 o 0 -6 1 3513.34 4072.96 160.62 o 1 -6 1 2013.94 2178.57 86.74 o 2 -6 1 89.25 43.20 36.55 o 3 -6 1 156.81 188.86 50.26 o -7 -5 1 9.14 22.85 42.65 o -6 -5 1 520.47 470.63 53.31 o -5 -5 1 3632.05 3749.85 205.62 o -4 -5 1 5803.77 6372.61 318.33 o -3 -5 1 7345.15 7289.12 616.09 o -2 -5 1 1883.90 2235.90 103.57 o -1 -5 1 47.67 43.68 16.46 o 0 -5 1 472.57 397.55 38.24 o 1 -5 1 2586.29 2790.69 76.37 o 2 -5 1 2265.41 2467.40 186.58 o 3 -5 1 3477.31 3504.51 244.46 o 4 -5 1 1665.69 1801.81 146.22 o -8 -4 1 702.94 616.85 74.63 o -7 -4 1 1681.94 1778.97 108.14 o -6 -4 1 2380.26 2499.39 150.79 o -5 -4 1 1775.62 1769.83 109.66 o -4 -4 1 418.49 458.45 45.69 o -3 -4 1 1101.84 1170.18 38.88 o -2 -4 1 7672.99 8602.44 342.73 o -1 -4 1 9290.74 10017.19 409.69 o 0 -4 1 9966.87 9559.81 634.20 o 1 -4 1 3313.13 2303.38 818.40 o 2 -4 1 1242.71 1218.93 128.17 o 3 -4 1 10.15 -11.68 16.35 o 4 -4 1 674.81 405.14 35.03 o 5 -4 1 898.38 898.62 76.15 o -8 -3 1 503.98 491.96 62.45 o -7 -3 1 69.02 82.25 36.55 o -6 -3 1 345.09 275.68 47.22 o -5 -3 1 3209.51 3413.24 169.06 o -4 -3 1 7275.68 8009.93 297.00 o -3 -3 1 8339.04 8376.02 341.57 o -2 -3 1 5898.02 6633.80 289.17 o -1 -3 1 4392.85 4832.06 154.11 o 0 -3 1 16.67 17.82 6.42 o 1 -3 1 4072.09 3679.98 328.88 o 2 -3 1 5508.90 4379.52 982.78 o 3 -3 1 5965.34 5059.54 1052.42 o 4 -3 1 2539.23 2630.38 159.92 o 5 -3 1 825.86 859.02 76.15 o 6 -3 1 19.03 54.83 50.26 o -8 -2 1 1144.23 1067.69 102.05 o -7 -2 1 879.71 1111.86 86.82 o -6 -2 1 1001.15 1046.36 74.63 o -5 -2 1 4666.83 5490.74 226.94 o -4 -2 1 2899.35 2946.41 209.11 o -3 -2 1 24.97 32.63 6.59 o -2 -2 1 5606.06 7195.08 300.05 o -1 -2 1 9947.36 12199.79 302.69 o 0 -2 1 17871.89 18237.77 662.73 o 1 -2 1 16703.89 11045.29 3032.24 o 2 -2 1 6421.73 5850.53 511.60 o 3 -2 1 24.08 44.27 12.59 o 4 -2 1 626.48 594.27 26.55 o 5 -2 1 1071.38 1038.32 57.88 o 6 -2 1 1433.27 1124.28 164.49 o -8 -1 1 328.71 373.16 62.45 o -7 -1 1 72.66 80.72 38.08 o -6 -1 1 35.66 88.34 35.03 o -5 -1 1 782.39 796.39 102.05 o -4 -1 1 583.17 496.48 100.15 o -3 -1 1 19259.44 21753.30 588.88 o -2 -1 1 55454.19 63876.94 1534.39 o -1 -1 1 4373.63 4690.95 196.77 o 0 -1 1 1886.12 1726.06 96.63 o 1 -1 1 3891.49 2803.59 349.04 o 2 -1 1 4564.34 4400.81 239.88 o 3 -1 1 7446.86 7572.91 747.67 o 4 -1 1 6098.09 7137.72 226.07 o 5 -1 1 2536.73 2686.73 134.03 o 6 -1 1 178.07 197.00 54.83 o 7 -1 1 10.24 45.69 38.08 o -7 0 1 941.17 1081.39 91.39 o -6 0 1 1945.70 2587.73 159.92 o -5 0 1 2102.07 1600.37 891.01 o -4 0 1 4664.38 3866.01 842.09 o -3 0 1 2175.96 2136.02 271.78 o -2 0 1 6927.39 6645.65 1240.23 o -1 0 1 7416.06 5803.20 1444.55 o 1 0 1 18642.40 18152.65 2366.21 o 2 0 1 3350.98 3407.39 348.26 o 3 0 1 3089.13 3088.52 263.75 o 4 0 1 57.81 59.36 7.15 o 5 0 1 967.87 1204.76 73.11 o 6 0 1 1998.38 2251.13 140.12 o 7 0 1 1320.69 1612.95 108.14 o -6 1 1 83.05 69.35 33.51 o -5 1 1 370.52 369.80 26.64 o -4 1 1 2687.56 2363.99 656.45 o -3 1 1 9480.98 10382.46 739.81 o -2 1 1 13410.06 14321.76 614.37 o -1 1 1 14272.83 15650.97 508.06 o 0 1 1 465.98 473.21 80.67 o 1 1 1 59.86 76.06 5.25 o 2 1 1 1052.48 1257.63 40.54 o 3 1 1 15653.09 15474.15 2496.18 o 4 1 1 13544.68 15480.57 435.25 o 5 1 1 3287.90 3216.68 133.64 o 6 1 1 872.88 964.12 76.15 o 7 1 1 11.17 13.71 30.46 o -6 2 1 1334.70 904.72 80.72 o -5 2 1 3104.54 2669.53 527.75 o -4 2 1 3339.73 3652.28 218.42 o -3 2 1 1177.31 1238.89 62.21 o -2 2 1 280.21 289.90 12.38 o -1 2 1 4554.44 4502.14 236.05 o 0 2 1 16469.05 18448.05 314.72 o 1 2 1 10801.11 12356.71 230.48 o 2 2 1 12476.88 14678.19 366.69 o 3 2 1 5890.72 6289.20 166.86 o 4 2 1 1086.95 1155.71 48.39 o 5 2 1 191.15 218.98 33.66 o 6 2 1 3643.35 3864.08 217.80 o 7 2 1 1176.75 1442.37 102.05 o 8 2 1 339.87 325.94 63.97 o -6 3 1 133.46 118.80 48.74 o -5 3 1 17.59 13.71 38.08 o -4 3 1 1100.75 677.62 138.97 o -3 3 1 4487.03 3387.37 798.40 o -2 3 1 7366.00 7166.12 565.92 o -1 3 1 8906.09 9259.79 544.68 o 0 3 1 6449.51 7220.75 116.65 o 1 3 1 542.66 584.50 13.40 o 2 3 1 776.72 787.95 25.64 o 3 3 1 5030.47 5094.78 154.02 o 4 3 1 5642.78 6401.55 240.65 o 5 3 1 6210.60 7428.11 313.76 o 6 3 1 1938.90 2069.88 118.80 o 7 3 1 316.45 377.73 56.35 o 8 3 1 2.87 -51.79 44.17 o -5 4 1 1893.00 1541.37 115.75 o -4 4 1 1926.64 2004.39 134.03 o -3 4 1 1752.78 1731.95 133.95 o -2 4 1 131.26 116.30 8.64 o -1 4 1 400.39 468.07 42.69 o 0 4 1 4077.50 4388.88 114.08 o 1 4 1 12434.85 13803.03 241.88 o 2 4 1 15270.04 16319.29 487.48 o 3 4 1 6030.56 6151.83 340.41 o 4 4 1 776.37 830.08 54.83 o 5 4 1 22.47 13.71 33.51 o 6 4 1 780.69 677.77 63.97 o 7 4 1 1019.79 1095.10 91.39 o 8 4 1 909.84 808.76 80.72 o -5 5 1 29.80 53.31 50.26 o -4 5 1 127.85 184.29 45.69 o -3 5 1 2137.65 2319.67 124.89 o -2 5 1 8034.73 8953.97 307.81 o -1 5 1 5758.52 6773.48 186.60 o 0 5 1 4098.07 4550.93 244.31 o 1 5 1 1034.22 1041.44 80.80 o 2 5 1 4.17 5.72 19.66 o 3 5 1 2196.56 2347.08 112.71 o 4 5 1 5120.32 5413.06 239.13 o 5 5 1 3988.10 3937.19 207.14 o 6 5 1 1935.10 1797.25 123.37 o 7 5 1 636.76 616.85 68.54 o 8 5 1 18.90 80.72 50.26 o -4 6 1 1101.97 1236.75 103.57 o -3 6 1 1561.22 1858.17 123.37 o -2 6 1 1459.11 1448.46 112.71 o -1 6 1 31.63 16.43 33.51 o 0 6 1 5881.68 6683.18 287.10 o 1 6 1 5253.84 6313.78 436.37 o 2 6 1 2909.40 3116.10 277.20 o 3 6 1 5140.27 5609.54 265.02 o 4 6 1 2503.41 2657.79 158.40 o 5 6 1 279.84 252.83 45.69 o 6 6 1 331.41 459.97 60.92 o 7 6 1 888.85 764.59 74.63 o -3 7 1 247.88 220.85 60.92 o -2 7 1 1554.68 1754.60 121.85 o -1 7 1 3891.30 4322.53 234.56 o 0 7 1 2991.10 3449.14 335.84 o 1 7 1 1948.11 2117.36 109.66 o 2 7 1 344.12 365.54 45.69 o 3 7 1 1223.81 1210.86 86.82 o 4 7 1 1177.31 1221.52 85.29 o 5 7 1 2147.04 2002.86 130.99 o 6 7 1 2706.99 2328.80 159.92 o 7 7 1 690.71 674.73 74.63 o -1 8 1 64.02 80.72 53.31 o 0 8 1 299.48 341.17 53.31 o 1 8 1 1337.97 1391.66 70.82 o 2 8 1 2568.01 2561.24 126.86 o 3 8 1 2820.89 2904.53 153.83 o 4 8 1 3011.01 3116.24 198.00 o 5 8 1 509.54 470.63 67.02 o 6 8 1 272.78 201.05 54.83 o 1 9 1 1228.06 1174.30 112.71 o 2 9 1 356.21 374.92 47.98 o 3 9 1 0.59 55.47 32.26 o 4 9 1 308.85 255.88 54.83 o -5 -8 2 402.90 261.97 57.88 o -4 -8 2 15.47 1.52 45.69 o -3 -8 2 407.37 408.43 127.18 o -2 -8 2 2023.34 2050.79 106.08 o -1 -8 2 2454.54 2877.45 135.00 o 0 -8 2 1684.70 1916.30 167.54 o -6 -7 2 195.29 181.25 51.79 o -5 -7 2 1591.61 1652.55 135.55 o -4 -7 2 3392.99 3553.37 205.62 o -3 -7 2 2913.61 3391.92 191.91 o -2 -7 2 1716.76 1974.76 92.93 o -1 -7 2 199.94 166.81 44.93 o 0 -7 2 158.60 231.77 48.74 o 1 -7 2 997.12 1008.07 57.45 o 2 -7 2 1353.09 1562.69 111.19 o -7 -6 2 1118.69 1122.52 109.66 o -6 -6 2 1933.37 1972.40 155.36 o -5 -6 2 1852.82 1935.85 130.99 o -4 -6 2 109.21 249.79 51.79 o -3 -6 2 256.11 263.31 64.73 o -2 -6 2 2795.00 3378.90 119.00 o -1 -6 2 4292.17 4981.08 226.94 o 0 -6 2 3888.62 4507.26 197.92 o 1 -6 2 2615.05 2818.69 110.07 o 2 -6 2 589.54 674.96 102.81 o 3 -6 2 3.53 -12.18 45.69 o -7 -5 2 69.27 86.82 44.17 o -6 -5 2 5.37 83.77 39.60 o -5 -5 2 1917.93 1980.02 129.46 o -4 -5 2 5226.91 5334.84 686.91 o -3 -5 2 7766.79 8159.96 1063.88 o -2 -5 2 4916.28 4918.42 494.24 o -1 -5 2 674.43 738.89 36.96 o 0 -5 2 6.48 47.93 13.88 o 1 -5 2 1158.70 1166.63 98.71 o 2 -5 2 2003.40 2193.96 291.67 o 3 -5 2 2305.17 2264.73 323.66 o 4 -5 2 1619.82 1577.92 118.80 o -8 -4 2 359.73 383.82 63.97 o -7 -4 2 1452.12 1495.67 99.00 o -6 -4 2 2673.52 2598.39 158.40 o -5 -4 2 2079.33 2243.51 130.99 o -4 -4 2 1589.74 1545.52 147.74 o -3 -4 2 278.66 316.80 38.08 o -2 -4 2 3754.18 4653.04 182.77 o -1 -4 2 6495.72 6969.38 311.29 o 0 -4 2 9084.76 8314.56 1057.96 o 1 -4 2 6512.71 7020.82 376.80 o 2 -4 2 2164.52 2119.20 174.77 o 3 -4 2 317.24 288.35 86.82 o 4 -4 2 151.01 168.82 111.19 o 5 -4 2 388.29 467.59 60.92 o -8 -3 2 343.74 364.02 54.83 o -7 -3 2 459.06 339.65 57.88 o -6 -3 2 33.85 35.03 31.98 o -5 -3 2 999.53 1009.81 65.49 o -4 -3 2 4453.55 4946.28 418.09 o -3 -3 2 9139.94 10901.81 628.27 o -2 -3 2 9114.71 10960.50 625.99 o -1 -3 2 9828.35 9779.82 276.01 o 0 -3 2 2484.52 2555.98 151.84 o 1 -3 2 1702.22 1298.21 239.03 o 2 -3 2 3479.38 3076.88 495.52 o 3 -3 2 5353.47 4312.17 1231.28 o 5 -3 2 971.57 700.03 130.99 o 6 -3 2 172.51 120.32 51.79 o -8 -2 2 207.00 137.08 42.65 o -7 -2 2 906.45 926.04 68.54 o -6 -2 2 1493.84 1754.60 99.00 o -5 -2 2 4979.11 5697.88 233.03 o -4 -2 2 5866.99 6153.08 1150.63 o -3 -2 2 1253.88 1270.76 159.92 o -2 -2 2 2295.90 2715.35 103.57 o -1 -2 2 9674.95 10494.80 328.53 o 0 -2 2 12619.76 10752.69 421.18 o 1 -2 2 10092.72 6799.40 2471.21 o 2 -2 2 11191.39 9667.71 1050.74 o 3 -2 2 2178.42 2015.50 232.59 o 4 -2 2 226.11 197.57 23.08 o 5 -2 2 562.76 509.46 31.79 o 6 -2 2 815.88 606.57 73.11 o -7 -1 2 397.15 427.99 45.69 o -6 -1 2 639.95 479.29 134.03 o -5 -1 2 430.85 388.43 35.03 o -4 -1 2 3904.93 3753.92 473.99 o -3 -1 2 6115.16 6769.20 260.41 o -2 -1 2 17443.04 16730.19 3954.92 o -1 -1 2 15801.36 18687.17 661.84 o 0 -1 2 3896.25 3324.20 217.03 o 1 -1 2 56.42 35.79 7.02 o 2 -1 2 1220.23 1284.18 44.19 o 3 -1 2 5082.04 5037.95 266.35 o 4 -1 2 6270.46 5143.47 242.17 o 5 -1 2 3819.61 3323.14 672.44 o 6 -1 2 466.24 531.56 48.74 o 7 -1 2 4.72 28.94 33.51 o -7 0 2 402.76 300.05 42.65 o -6 0 2 1933.90 2234.37 147.74 o -5 0 2 4122.27 2929.82 1842.94 o -4 0 2 4303.95 3617.48 703.48 o -3 0 2 3855.00 3314.33 818.49 o -2 0 2 569.79 544.27 108.29 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