# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' hj5 in P m m n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 166.91 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7843 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' 'x+1/2, -y, -z' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' '-x-1/2, y, z' 'x, -y-1/2, z' _cell_length_a 5.4346 _cell_length_b 7.5990 _cell_length_c 8.9380 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 22337.33 21308.59 101.06 o 4 0 0 27859.01 28028.88 169.36 o 6 0 0 5950.88 6138.83 101.37 o 1 1 0 254.55 245.16 45.78 o 3 1 0 231.76 258.31 15.40 o 5 1 0 141.42 133.34 13.48 o 0 2 0 5417.87 6043.09 44.00 o 2 2 0 2300.00 2425.66 36.21 o 4 2 0 957.17 1029.52 32.90 o 1 3 0 9868.81 9912.76 1127.72 o 3 3 0 8174.23 8712.25 85.87 o 5 3 0 3612.13 3867.84 73.54 o 0 4 0 16620.11 18173.96 110.46 o 2 4 0 8398.14 8108.86 1165.87 o 4 4 0 7020.31 7411.58 93.57 o 1 5 0 2431.03 2503.69 184.95 o 3 5 0 1408.11 1513.12 42.16 o 5 5 0 867.87 953.57 40.82 o 0 6 0 6429.98 6632.00 82.39 o 2 6 0 536.90 579.38 84.37 o 4 6 0 2540.72 2524.74 61.53 o 1 7 0 10499.36 10511.63 563.19 o 3 7 0 7596.52 7739.83 108.24 o 0 8 0 135.07 143.79 13.44 o 2 8 0 7.94 9.39 9.64 o 1 9 0 868.51 783.45 52.69 o 0 0 1 2821.70 2712.30 19.68 o 1 0 1 21703.61 21357.69 704.29 o 2 0 1 3389.75 3183.83 35.87 o 3 0 1 8782.61 7918.04 70.11 o 4 0 1 1187.02 1179.18 32.49 o 5 0 1 4110.49 3918.50 68.84 o 0 1 1 3615.38 3771.35 26.35 o 1 1 1 6311.70 6486.11 199.37 o 2 1 1 1872.31 1776.38 28.04 o 3 1 1 3677.37 3576.65 48.62 o 4 1 1 1222.99 1200.62 34.05 o 5 1 1 1277.41 1219.79 39.85 o 0 2 1 4239.42 4416.40 37.11 o 1 2 1 16106.67 15650.14 1965.94 o 2 2 1 88.72 73.43 7.51 o 3 2 1 9365.01 9466.43 84.33 o 4 2 1 1595.10 1597.84 40.56 o 5 2 1 3988.09 4036.18 72.08 o 0 3 1 57.84 3.94 7.04 o 1 3 1 1335.04 1366.91 153.89 o 2 3 1 8231.42 7754.35 1353.66 o 3 3 1 936.30 1009.53 30.23 o 4 3 1 387.64 452.29 23.87 o 5 3 1 621.47 631.64 31.25 o 0 4 1 2080.01 2260.12 38.02 o 1 4 1 2033.37 2100.47 176.68 o 2 4 1 424.42 404.47 61.07 o 3 4 1 1296.81 1407.20 37.33 o 4 4 1 979.84 1050.03 36.67 o 5 4 1 572.27 603.64 31.28 o 0 5 1 9330.43 9750.40 90.34 o 1 5 1 3907.92 4017.42 310.02 o 2 5 1 9957.58 9950.84 1239.79 o 3 5 1 2777.88 2886.48 56.41 o 4 5 1 5013.10 5267.12 84.32 o 5 5 1 1201.36 1271.62 47.55 o 0 6 1 1310.82 1354.93 37.60 o 1 6 1 33.75 43.88 3.95 o 2 6 1 1309.48 1222.97 167.58 o 3 6 1 94.77 101.88 8.94 o 4 6 1 821.30 825.49 37.20 o 5 6 1 9.38 16.33 15.34 o 0 7 1 3213.79 3248.44 63.68 o 1 7 1 804.41 815.61 45.73 o 2 7 1 4762.10 4473.56 427.61 o 3 7 1 744.02 743.43 34.80 o 4 7 1 1822.73 1845.45 57.44 o 0 8 1 1029.93 921.47 38.49 o 1 8 1 1795.15 1652.34 59.79 o 2 8 1 133.56 131.29 15.48 o 3 8 1 1415.58 1350.26 49.13 o 0 9 1 4832.73 4414.35 90.23 o 1 9 1 902.04 831.61 44.88 o 2 9 1 1993.05 1786.34 103.85 o 0 0 2 10676.75 10060.02 53.54 o 1 0 2 1591.72 1497.03 15.78 o 2 0 2 1026.85 790.57 19.56 o 3 0 2 841.02 732.99 22.78 o 4 0 2 2505.18 2396.12 46.63 o 5 0 2 508.65 435.44 25.19 o 0 1 2 2821.33 2863.20 28.49 o 1 1 2 7237.57 7017.84 262.79 o 2 1 2 468.40 548.33 16.82 o 3 1 2 4018.57 3947.37 51.28 o 4 1 2 708.58 688.16 26.45 o 5 1 2 1951.64 1835.81 48.12 o 0 2 2 24775.25 26035.08 103.13 o 1 2 2 839.20 899.85 30.65 o 2 2 2 14859.98 15187.64 92.88 o 3 2 2 614.27 619.20 22.55 o 4 2 2 9188.13 9048.67 96.56 o 5 2 2 111.58 123.86 13.71 o 0 3 2 858.90 956.25 21.97 o 1 3 2 2726.48 2715.07 196.94 o 2 3 2 1978.54 1901.27 189.42 o 3 3 2 1266.64 1342.22 34.54 o 4 3 2 661.57 682.69 29.23 o 5 3 2 497.08 517.51 28.89 o 0 4 2 265.77 272.31 14.48 o 1 4 2 1095.36 1187.52 108.32 o 2 4 2 83.57 76.28 11.55 o 3 4 2 1030.50 1162.97 34.10 o 4 4 2 76.53 72.34 7.55 o 5 4 2 279.81 290.03 24.50 o 0 5 2 770.90 860.08 27.78 o 1 5 2 17123.92 17635.48 1370.29 o 2 5 2 606.12 551.06 47.07 o 3 5 2 11231.73 12120.61 118.68 o 4 5 2 270.44 259.21 23.07 o 5 5 2 6340.71 6582.95 105.20 o 0 6 2 873.46 934.46 32.28 o 1 6 2 314.88 328.03 32.64 o 2 6 2 2098.31 1956.34 186.37 o 3 6 2 182.54 205.60 16.26 o 4 6 2 543.45 491.43 30.72 o 5 6 2 159.38 197.66 19.32 o 0 7 2 1059.43 1069.54 37.47 o 1 7 2 2497.02 2541.93 183.51 o 2 7 2 340.62 312.00 33.19 o 3 7 2 1639.99 1647.66 51.24 o 4 7 2 582.14 662.63 37.29 o 0 8 2 3487.61 3349.55 72.03 o 1 8 2 277.63 250.04 26.07 o 2 8 2 2294.26 2154.75 112.50 o 3 8 2 275.21 254.77 24.26 o 0 9 2 59.18 49.00 8.78 o 1 9 2 4545.26 4096.99 61.68 o 2 9 2 47.22 48.09 20.19 o 0 0 3 10820.65 10980.16 67.47 o 1 0 3 16975.70 15776.62 253.63 o 2 0 3 2741.80 2594.54 38.35 o 3 0 3 12535.35 11809.03 94.07 o 4 0 3 2595.73 2385.03 48.51 o 5 0 3 5364.68 4972.02 79.13 o 0 1 3 193.42 210.52 11.06 o 1 1 3 741.21 686.89 18.47 o 2 1 3 5.22 -2.62 7.27 o 3 1 3 323.86 323.31 17.43 o 4 1 3 99.80 109.04 11.05 o 5 1 3 360.76 327.23 24.19 o 0 2 3 871.63 972.01 21.50 o 1 2 3 3069.20 3016.83 45.54 o 2 2 3 2233.14 2309.48 37.63 o 3 2 3 1844.75 1813.12 38.30 o 4 2 3 32.61 30.64 11.76 o 5 2 3 806.44 781.95 34.05 o 0 3 3 18317.07 19659.12 108.30 o 1 3 3 1069.09 1031.71 41.25 o 2 3 3 11556.64 11643.13 614.84 o 3 3 3 933.09 951.14 29.98 o 4 3 3 6984.88 7125.17 90.40 o 5 3 3 522.85 516.34 30.44 o 0 4 3 787.68 836.93 24.32 o 1 4 3 5939.94 6128.70 256.07 o 2 4 3 2966.07 2906.76 207.83 o 3 4 3 4231.18 4226.72 67.29 o 4 4 3 509.93 479.88 27.62 o 5 4 3 2175.39 2188.16 61.06 o 0 5 3 3471.20 3689.15 57.56 o 1 5 3 135.29 128.64 8.77 o 2 5 3 3690.38 3665.72 359.45 o 3 5 3 73.24 83.23 7.47 o 4 5 3 1580.69 1768.43 51.28 o 5 5 3 82.44 73.97 9.46 o 0 6 3 1295.94 1303.44 38.91 o 1 6 3 211.34 224.35 12.47 o 2 6 3 573.75 521.76 71.71 o 3 6 3 288.75 291.24 22.95 o 4 6 3 528.28 548.78 33.19 o 5 6 3 99.93 104.42 11.84 o 0 7 3 10448.18 10929.52 122.76 o 1 7 3 1039.54 1055.85 39.68 o 2 7 3 8122.21 7784.18 514.04 o 3 7 3 602.39 610.49 33.55 o 4 7 3 5919.02 5997.75 106.43 o 0 8 3 27.20 39.82 13.27 o 1 8 3 46.37 58.01 10.55 o 2 8 3 759.82 722.31 49.99 o 3 8 3 49.17 56.12 9.54 o 0 9 3 436.19 399.03 30.27 o 1 9 3 35.34 52.93 8.88 o 0 0 4 8209.50 7753.69 65.06 o 1 0 4 15.72 24.34 8.64 o 2 0 4 17934.13 17182.99 109.56 o 3 0 4 10.81 38.75 5.01 o 4 0 4 4604.17 4456.09 69.04 o 5 0 4 35.57 30.84 13.19 o 0 1 4 415.79 340.94 14.98 o 1 1 4 40.74 57.84 7.04 o 2 1 4 3122.60 3008.60 44.94 o 3 1 4 25.44 27.26 5.21 o 4 1 4 506.89 511.71 25.59 o 5 1 4 13.06 23.49 13.27 o 0 2 4 7667.15 7728.07 67.43 o 1 2 4 5589.84 5665.06 95.63 o 2 2 4 4422.17 4411.63 55.87 o 3 2 4 3566.12 3510.75 56.03 o 4 2 4 2857.73 2758.03 56.25 o 5 2 4 1711.44 1735.64 49.74 o 0 3 4 2389.64 2604.27 41.86 o 1 3 4 9557.62 9897.88 143.82 o 2 3 4 371.29 360.29 16.89 o 3 3 4 4961.61 5073.55 70.83 o 4 3 4 737.83 730.00 30.35 o 5 3 4 3522.95 3571.28 73.71 o 0 4 4 2467.41 2478.88 44.86 o 1 4 4 639.88 651.01 26.73 o 2 4 4 3670.34 3598.42 160.06 o 3 4 4 379.45 420.66 23.08 o 4 4 4 1319.35 1363.18 44.63 o 5 4 4 313.63 327.07 26.84 o 0 5 4 651.73 686.56 26.21 o 1 5 4 2838.22 2906.30 72.82 o 2 5 4 3338.58 3362.75 193.31 o 3 5 4 1941.10 2089.52 52.35 o 4 5 4 612.16 700.41 34.03 o 5 5 4 1145.31 1144.93 47.22 o 0 6 4 38.44 37.20 5.64 o 1 6 4 574.96 577.67 65.64 o 2 6 4 381.79 361.69 16.47 o 3 6 4 509.04 516.67 29.77 o 4 6 4 2.81 -9.50 14.50 o 0 7 4 100.84 133.28 10.81 o 1 7 4 7159.38 7283.53 301.74 o 2 7 4 171.14 160.63 15.31 o 3 7 4 5271.82 5413.40 97.39 o 4 7 4 57.70 19.43 18.76 o 0 8 4 528.61 527.84 34.06 o 1 8 4 1449.65 1419.99 62.40 o 2 8 4 387.55 393.13 21.13 o 3 8 4 1136.22 1140.06 48.73 o 0 9 4 1375.49 1383.29 53.62 o 0 0 5 1073.77 1060.49 26.96 o 1 0 5 3605.76 3388.31 34.82 o 2 0 5 9.35 11.37 9.18 o 3 0 5 2685.61 2594.96 50.06 o 4 0 5 321.40 346.02 21.52 o 5 0 5 690.69 596.78 31.77 o 0 1 5 2893.99 2757.64 43.94 o 1 1 5 46.79 57.28 12.52 o 2 1 5 3494.53 3381.55 52.02 o 3 1 5 18.66 24.60 5.48 o 4 1 5 1526.69 1486.70 43.15 o 5 1 5 57.70 53.62 8.90 o 0 2 5 2947.86 3014.74 46.69 o 1 2 5 17147.26 16886.41 221.02 o 2 2 5 1270.35 1300.75 33.54 o 3 2 5 11278.64 11349.62 107.36 o 4 2 5 1115.44 1121.34 38.19 o 5 2 5 5851.04 5702.92 93.43 o 0 3 5 1859.22 1873.02 38.87 o 1 3 5 289.69 266.30 11.29 o 2 3 5 151.57 129.22 8.29 o 3 3 5 135.21 130.72 12.72 o 4 3 5 548.10 532.72 27.86 o 5 3 5 87.74 101.95 10.25 o 0 4 5 4.44 17.13 7.35 o 1 4 5 14.41 15.43 4.38 o 2 4 5 3.43 -0.91 6.13 o 3 4 5 6.86 -8.90 10.81 o 4 4 5 1.35 -3.97 13.67 o 5 4 5 5.63 12.88 13.87 o 0 5 5 9798.90 10187.76 104.90 o 1 5 5 598.64 599.33 34.08 o 2 5 5 7912.95 7837.99 378.15 o 3 5 5 315.68 329.72 25.38 o 4 5 5 5327.36 5574.97 95.29 o 5 5 5 357.33 419.75 32.29 o 0 6 5 16.11 11.76 11.76 o 1 6 5 953.75 945.34 33.87 o 2 6 5 209.87 212.97 24.02 o 3 6 5 508.00 518.43 31.63 o 4 6 5 12.95 -15.10 17.21 o 0 7 5 1703.97 1655.83 51.34 o 1 7 5 377.22 377.43 19.41 o 2 7 5 584.81 588.81 41.79 o 3 7 5 251.62 327.88 27.67 o 0 8 5 600.02 555.17 32.63 o 1 8 5 3513.73 3466.38 90.68 o 2 8 5 228.93 230.37 14.82 o 0 0 6 4853.15 4670.96 62.68 o 1 0 6 3317.47 3254.92 37.66 o 2 0 6 12391.23 11881.68 108.38 o 3 0 6 2932.48 2853.88 57.08 o 4 0 6 2677.22 2472.28 57.62 o 5 0 6 1488.12 1412.11 49.26 o 0 1 6 600.77 573.89 22.94 o 1 1 6 387.02 381.07 13.62 o 2 1 6 1313.29 1277.92 35.77 o 3 1 6 230.94 234.43 18.61 o 4 1 6 402.52 404.56 26.10 o 5 1 6 141.21 125.94 14.27 o 0 2 6 4169.87 4250.83 61.40 o 1 2 6 221.51 196.71 11.19 o 2 2 6 4171.85 4206.47 64.00 o 3 2 6 59.10 63.75 6.76 o 4 2 6 2194.31 2146.73 55.25 o 5 2 6 165.49 161.92 17.97 o 0 3 6 4016.01 4055.71 62.31 o 1 3 6 2186.72 2240.11 33.15 o 2 3 6 4887.43 4758.55 134.03 o 3 3 6 1409.67 1438.97 43.22 o 4 3 6 1996.10 2017.63 54.45 o 5 3 6 1025.17 979.81 42.91 o 0 4 6 1413.95 1432.87 39.64 o 1 4 6 2122.98 2192.32 53.91 o 2 4 6 1802.19 1714.31 42.05 o 3 4 6 1420.94 1472.30 45.32 o 4 4 6 719.36 755.39 35.99 o 5 4 6 1052.60 1038.40 45.81 o 0 5 6 11.65 7.83 9.97 o 1 5 6 3731.77 3867.05 48.87 o 2 5 6 54.97 57.89 7.37 o 3 5 6 2760.62 2819.42 65.16 o 4 5 6 6.84 35.33 14.03 o 0 6 6 61.02 43.88 7.47 o 1 6 6 515.18 476.28 40.73 o 2 6 6 314.83 296.33 17.03 o 3 6 6 482.56 475.25 31.67 o 4 6 6 23.45 26.98 16.77 o 0 7 6 2519.39 2437.37 64.47 o 1 7 6 3090.94 3059.87 124.03 o 2 7 6 3065.32 2946.02 161.63 o 3 7 6 2517.08 2530.84 71.63 o 0 8 6 480.46 505.69 34.09 o 1 8 6 284.92 275.23 17.87 o 0 0 7 229.68 220.69 16.94 o 1 0 7 10748.42 10741.17 74.94 o 2 0 7 102.13 110.07 11.97 o 3 0 7 7334.38 7136.70 96.32 o 4 0 7 178.04 170.84 18.29 o 5 0 7 4537.35 4573.18 91.04 o 0 1 7 57.97 61.45 6.44 o 1 1 7 550.08 540.29 17.72 o 2 1 7 194.88 200.68 15.63 o 3 1 7 242.37 210.60 20.80 o 4 1 7 72.70 77.90 9.06 o 5 1 7 284.13 321.55 27.56 o 0 2 7 605.98 617.04 27.71 o 1 2 7 441.91 521.08 89.84 o 2 2 7 2057.13 2029.81 35.14 o 3 2 7 305.77 298.34 21.16 o 4 2 7 415.32 420.09 28.17 o 5 2 7 173.23 181.36 19.56 o 0 3 7 8549.31 8671.58 99.41 o 1 3 7 422.86 418.66 16.69 o 2 3 7 4040.20 4016.24 156.87 o 3 3 7 173.17 161.06 14.51 o 4 3 7 4430.63 4440.26 85.39 o 5 3 7 155.28 171.49 14.87 o 0 4 7 173.89 184.01 16.98 o 1 4 7 4126.47 4030.60 113.37 o 2 4 7 9.72 15.86 5.74 o 3 4 7 2881.74 2833.83 65.94 o 4 4 7 70.52 65.70 9.50 o 0 5 7 1830.05 1742.34 49.97 o 1 5 7 1793.98 1771.80 35.44 o 2 5 7 767.56 804.83 33.01 o 3 5 7 1032.59 1016.71 42.95 o 4 5 7 881.31 886.61 43.60 o 0 6 7 159.36 192.33 18.09 o 1 6 7 606.96 584.59 53.31 o 2 6 7 240.80 273.52 35.89 o 3 6 7 454.12 503.35 33.10 o 0 7 7 6104.79 6044.98 105.49 o 1 7 7 318.40 296.41 25.61 o 2 7 7 4773.58 4539.88 318.12 o 0 0 8 1479.30 1590.06 44.23 o 1 0 8 89.74 102.31 12.26 o 2 0 8 1606.03 1606.93 46.15 o 3 0 8 110.17 116.87 11.61 o 4 0 8 816.22 825.91 39.46 o 0 1 8 2159.40 2142.64 50.72 o 1 1 8 1701.79 1708.74 46.26 o 2 1 8 590.92 580.06 29.38 o 3 1 8 1192.06 1183.83 42.98 o 4 1 8 1141.63 1079.91 44.00 o 0 2 8 2940.45 2937.21 61.54 o 1 2 8 2969.20 2976.59 62.72 o 2 2 8 4004.96 3960.72 52.55 o 3 2 8 2446.24 2480.26 61.47 o 4 2 8 1827.85 1897.23 57.56 o 0 3 8 5.69 13.63 10.41 o 1 3 8 567.69 590.12 20.77 o 2 3 8 25.80 27.46 6.25 o 3 3 8 593.02 609.37 33.43 o 4 3 8 11.41 -9.82 17.01 o 0 4 8 395.45 390.02 25.10 o 1 4 8 33.42 39.15 6.18 o 2 4 8 160.40 156.36 10.36 o 3 4 8 50.26 59.26 8.82 o 4 4 8 208.83 227.65 20.08 o 0 5 8 3687.12 3658.01 75.90 o 1 5 8 5433.76 5256.66 64.77 o 2 5 8 1420.60 1427.56 35.14 o 3 5 8 4228.06 4261.39 89.35 o 0 6 8 289.50 253.59 22.51 o 1 6 8 435.19 409.00 20.60 o 2 6 8 216.45 230.57 28.92 o 0 0 9 3966.57 4031.37 75.26 o 1 0 9 1320.49 1351.34 74.66 o 2 0 9 4642.46 4650.67 84.85 o 3 0 9 650.31 621.78 34.43 o 4 0 9 2265.48 2333.11 67.68 o 0 1 9 1538.36 1571.32 47.73 o 1 1 9 113.38 138.67 12.82 o 2 1 9 711.81 729.07 35.71 o 3 1 9 95.97 95.40 9.90 o 4 1 9 890.03 768.57 42.25 o 0 2 9 2.76 10.89 11.21 o 1 2 9 3726.51 3732.41 111.93 o 2 2 9 182.89 174.88 11.72 o 3 2 9 2698.80 2675.38 68.37 o 4 2 9 2.64 19.67 14.39 o 0 3 9 179.29 163.68 14.59 o 1 3 9 1173.58 1134.69 30.70 o 2 3 9 429.48 418.29 20.77 o 3 3 9 843.93 876.11 41.09 o 0 4 9 1899.42 1841.62 55.42 o 1 4 9 118.88 123.04 9.45 o 2 4 9 1207.75 1168.00 58.25 o 3 4 9 71.67 64.07 9.70 o 0 5 9 4406.37 4243.50 87.04 o 1 5 9 94.47 108.38 11.67 o 2 5 9 2853.80 2707.78 77.71 o 0 0 10 6060.04 6306.11 101.38 o 1 0 10 2362.47 2471.11 84.27 o 2 0 10 3464.04 3587.91 79.84 o 3 0 10 1792.63 1760.99 59.58 o 0 1 10 1.63 -1.47 12.68 o 1 1 10 277.86 268.87 17.28 o 2 1 10 4.25 -7.99 14.23 o 3 1 10 186.85 215.68 17.06 o 0 2 10 375.54 363.12 27.80 o 1 2 10 325.91 345.12 19.00 o 2 2 10 535.40 569.80 24.13 o 3 2 10 187.27 186.93 14.55 o 0 3 10 1103.11 1174.32 48.05 o 1 3 10 2433.41 2438.77 47.42 o 2 3 10 438.34 462.79 22.13 o 0 4 10 1928.89 1922.22 60.40 o 1 4 10 676.12 658.18 27.17 o 0 0 11 6.91 24.00 18.00 o 1 0 11 1816.45 1929.84 43.58 o 0 1 11 12.78 10.33 14.54 o 1 1 11 908.64 946.01 31.09 o 0 2 11 2384.42 2467.26 70.13 o 1 2 11 1134.66 1129.11 60.60 o