# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' c in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 613.28 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.8409 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 8.8944 _cell_length_b 11.2015 _cell_length_c 23.6518 _cell_angle_alpha 90.000 _cell_angle_beta 98.564 _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 104440.24 109398.34 5357.37 o 4 0 0 13690.68 12699.04 158.43 o 6 0 0 10195.21 10674.88 84.21 o 8 0 0 172.76 244.10 106.46 o 10 0 0 11.18 40.56 69.29 o 1 1 0 3523.96 40.56 7.18 o 3 1 0 36284.18 37569.47 466.17 o 5 1 0 9980.43 9893.27 109.08 o 7 1 0 1143.29 1103.62 69.14 o 9 1 0 683.31 710.05 44.84 o 0 2 0 43.06 77.86 9.43 o 2 2 0 5629.06 5752.54 78.57 o 4 2 0 7061.84 7645.92 296.65 o 6 2 0 92.87 86.59 37.45 o 8 2 0 41.79 99.03 47.86 o 10 2 0 523.42 698.42 128.01 o 1 3 0 18337.60 19564.12 137.46 o 3 3 0 20626.72 19932.77 332.07 o 5 3 0 7353.52 6719.72 68.66 o 7 3 0 200.12 119.81 22.56 o 9 3 0 5272.30 5093.08 90.36 o 0 4 0 18250.40 18987.69 72.88 o 2 4 0 28405.25 29119.36 258.14 o 4 4 0 2459.38 2084.35 53.01 o 6 4 0 2321.15 2205.96 79.70 o 8 4 0 1462.96 1262.84 92.38 o 1 5 0 2093.02 2518.36 25.19 o 3 5 0 538.01 620.29 19.65 o 5 5 0 1529.80 1515.81 50.48 o 7 5 0 24.52 64.69 37.31 o 9 5 0 4.40 32.96 24.53 o 0 6 0 74782.12 80679.59 137.40 o 2 6 0 30707.18 32074.66 263.19 o 4 6 0 7967.36 7685.45 41.34 o 6 6 0 2830.81 2546.60 90.70 o 8 6 0 306.88 290.76 50.55 o 1 7 0 16064.09 15393.75 110.29 o 3 7 0 19950.17 19382.17 156.94 o 5 7 0 20646.47 20683.64 230.35 o 7 7 0 2012.18 2118.84 79.53 o 0 8 0 187.69 247.61 69.50 o 2 8 0 1058.67 1207.64 28.66 o 4 8 0 282.07 312.75 25.04 o 6 8 0 11.51 32.67 15.83 o 8 8 0 563.04 710.17 63.63 o 1 9 0 6354.72 6195.04 81.89 o 3 9 0 189.35 262.23 31.50 o 5 9 0 313.51 295.52 23.66 o 7 9 0 626.19 662.87 63.74 o 0 10 0 10259.70 10341.92 94.50 o 2 10 0 2620.80 2594.85 54.09 o 4 10 0 791.06 859.02 34.27 o 6 10 0 1228.58 1122.62 41.45 o 1 11 0 2920.77 3082.48 49.52 o 3 11 0 1515.79 1520.97 41.40 o 5 11 0 314.34 272.30 30.49 o 0 12 0 341.60 398.78 51.59 o 2 12 0 1975.26 1927.14 50.98 o 4 12 0 453.39 383.47 41.85 o 1 13 0 7359.67 7203.86 71.96 o -9 1 1 896.43 961.43 57.41 o -7 1 1 2324.76 2206.01 76.44 o -5 1 1 10745.67 10831.96 159.34 o -3 1 1 30611.80 33016.89 135.00 o 1 1 1 39.50 58.55 15.59 o 3 1 1 2830.96 2595.74 34.04 o 5 1 1 15569.21 15077.42 179.34 o 7 1 1 8335.32 8199.75 312.28 o 9 1 1 6742.46 7253.35 301.43 o -10 2 1 5633.13 6141.43 322.77 o -8 2 1 15418.63 15283.52 164.15 o -6 2 1 26925.59 26801.57 282.21 o -4 2 1 6720.09 6175.18 71.72 o -2 2 1 530.29 565.29 10.46 o 0 2 1 10697.66 11164.74 54.08 o 2 2 1 18848.57 21042.25 40.95 o 4 2 1 10603.51 9707.05 216.29 o 6 2 1 8218.49 7610.05 85.12 o 8 2 1 18267.77 17735.86 142.49 o 10 2 1 4343.15 4504.48 371.14 o -9 3 1 1675.36 1627.74 73.33 o -7 3 1 43.55 27.84 14.33 o -5 3 1 11557.81 12168.30 44.27 o -3 3 1 10058.83 10756.25 109.17 o -1 3 1 24.09 117.36 12.14 o 1 3 1 4329.28 4102.26 27.99 o 3 3 1 3730.69 3626.89 69.03 o 5 3 1 46.98 28.99 11.10 o 7 3 1 2091.83 1980.20 89.72 o 9 3 1 503.98 376.27 106.68 o -10 4 1 2764.13 2709.65 106.04 o -8 4 1 5910.57 5936.99 228.61 o -6 4 1 3501.02 3236.59 32.20 o -4 4 1 2771.95 2601.09 39.80 o -2 4 1 857.89 824.42 15.46 o 0 4 1 105.98 219.20 24.74 o 2 4 1 3215.99 3283.95 44.08 o 4 4 1 14217.90 14706.25 139.25 o 6 4 1 9164.70 9212.12 268.06 o 8 4 1 3670.23 3558.37 70.86 o -9 5 1 3565.64 3848.18 73.42 o -7 5 1 8399.76 8318.37 164.73 o -5 5 1 11926.47 11553.25 142.96 o -3 5 1 1538.54 1432.72 32.81 o -1 5 1 5291.67 5509.01 47.77 o 1 5 1 837.77 800.15 15.03 o 3 5 1 16129.37 15803.43 109.34 o 5 5 1 12080.74 11750.73 104.00 o 7 5 1 10480.10 10734.90 273.18 o 9 5 1 4018.90 4205.24 85.28 o -8 6 1 6659.96 6901.33 158.88 o -6 6 1 4475.86 4562.34 60.65 o -4 6 1 862.88 713.55 25.43 o -2 6 1 3697.11 3927.27 26.87 o 0 6 1 80.45 173.10 57.91 o 2 6 1 3658.37 4222.75 69.50 o 4 6 1 8872.37 8974.49 53.39 o 6 6 1 6532.64 6182.99 90.19 o 8 6 1 115.91 167.33 40.20 o -7 7 1 67.07 27.25 16.52 o -5 7 1 2492.32 2554.33 79.46 o -3 7 1 271.53 256.22 25.35 o -1 7 1 179.77 245.11 31.69 o 1 7 1 300.65 305.50 22.17 o 3 7 1 862.12 831.97 31.72 o 5 7 1 3557.60 3553.04 113.35 o 7 7 1 3897.92 3911.59 95.54 o -8 8 1 3428.80 3405.42 100.05 o -6 8 1 8919.80 9054.70 342.41 o -4 8 1 2275.38 2104.98 42.31 o -2 8 1 60.01 66.93 15.02 o 0 8 1 1440.71 1407.35 35.92 o 2 8 1 13552.58 13469.69 63.92 o 4 8 1 7857.95 7420.84 100.82 o 6 8 1 1199.29 1246.83 138.15 o 8 8 1 7722.91 8019.63 178.68 o -7 9 1 2131.00 2271.38 78.16 o -5 9 1 5531.29 5512.11 97.58 o -3 9 1 3209.90 3378.94 45.71 o -1 9 1 4.40 29.87 17.83 o 1 9 1 4211.47 4280.39 47.84 o 3 9 1 6974.22 6997.37 58.39 o 5 9 1 4874.95 4758.28 67.02 o 7 9 1 6670.17 6746.12 355.72 o -6 10 1 32.15 56.39 22.43 o -4 10 1 17.88 41.98 14.93 o -2 10 1 2287.34 2182.18 77.14 o 0 10 1 1310.37 1233.16 41.60 o 2 10 1 406.72 302.31 24.28 o 4 10 1 367.83 317.44 30.27 o 6 10 1 235.79 165.26 41.09 o -5 11 1 6575.98 6387.61 132.87 o -3 11 1 33.10 23.45 15.21 o -1 11 1 297.53 279.55 28.53 o 1 11 1 383.45 393.50 34.26 o 3 11 1 7565.38 7475.58 76.77 o 5 11 1 5042.40 5039.35 85.95 o -4 12 1 1565.62 1513.26 44.41 o -2 12 1 329.46 351.61 32.19 o 0 12 1 448.12 448.16 34.08 o 2 12 1 2701.49 2405.48 49.41 o 4 12 1 1163.82 1071.33 48.01 o -1 13 1 284.59 312.40 31.55 o 1 13 1 212.24 268.07 36.59 o -10 0 2 48.49 41.76 27.41 o -8 0 2 1516.38 1635.67 118.93 o -6 0 2 3379.97 3129.37 130.33 o -4 0 2 26100.95 26324.19 1221.37 o -2 0 2 136993.98 137742.44 2098.84 o 2 0 2 55864.15 56117.78 445.71 o 4 0 2 5078.69 5011.70 26.40 o 6 0 2 7.33 95.90 53.65 o 8 0 2 674.22 939.15 103.08 o 10 0 2 3413.79 3508.21 145.33 o -9 1 2 148.87 125.88 25.10 o -7 1 2 2221.46 2115.06 179.34 o -5 1 2 4865.14 4703.63 123.29 o -3 1 2 13191.66 13723.10 64.81 o -1 1 2 4474.81 4250.49 31.69 o 1 1 2 1233.53 1367.98 24.80 o 3 1 2 8327.71 8270.19 92.16 o 5 1 2 3142.45 3102.71 46.72 o 7 1 2 3.81 67.43 35.91 o 9 1 2 609.69 643.86 61.90 o -10 2 2 28.63 69.52 29.92 o -8 2 2 3434.72 3406.10 66.81 o -6 2 2 11131.71 11288.04 177.39 o -4 2 2 4808.40 5205.82 28.75 o -2 2 2 3171.92 2961.27 19.27 o 0 2 2 10064.88 11315.16 61.06 o 2 2 2 6189.46 6312.97 87.08 o 4 2 2 21.23 17.74 13.05 o 6 2 2 22.60 30.00 23.45 o 8 2 2 58.22 77.26 89.56 o 10 2 2 41.48 54.60 45.33 o -9 3 2 2.88 24.98 18.49 o -7 3 2 401.86 397.59 21.77 o -5 3 2 5753.71 5651.35 43.63 o -3 3 2 43051.38 46932.10 384.60 o -1 3 2 61188.21 64543.59 200.60 o 1 3 2 37019.08 37449.14 376.00 o 3 3 2 19367.49 20049.41 262.99 o 5 3 2 2602.92 2491.77 28.31 o 7 3 2 2.35 28.41 20.94 o 9 3 2 406.41 338.01 41.42 o -10 4 2 400.52 327.03 37.15 o -8 4 2 653.72 592.91 109.65 o -6 4 2 3553.06 3290.59 31.65 o -4 4 2 11472.94 11022.65 77.18 o -2 4 2 7474.68 6550.55 20.72 o 0 4 2 42486.41 44976.50 374.11 o 2 4 2 10214.96 9780.92 68.92 o 4 4 2 8730.40 8599.49 63.75 o 6 4 2 2065.08 1953.17 50.49 o 8 4 2 188.70 227.97 38.01 o -9 5 2 163.39 181.46 34.88 o -7 5 2 179.15 128.49 24.58 o -5 5 2 588.89 552.32 62.86 o -3 5 2 156.32 170.02 14.31 o -1 5 2 82.81 178.74 14.45 o 1 5 2 1809.89 1773.47 19.00 o 3 5 2 2812.76 3128.00 57.50 o 5 5 2 55.12 82.62 15.96 o 7 5 2 404.73 578.77 84.74 o 9 5 2 368.85 456.65 65.01 o -8 6 2 2721.36 2812.32 94.15 o -6 6 2 5356.27 5533.48 69.02 o -4 6 2 13154.12 13169.52 65.21 o -2 6 2 27188.67 27865.89 152.39 o 0 6 2 15077.53 14730.61 72.62 o 2 6 2 16109.91 16077.98 107.20 o 4 6 2 3002.34 2771.53 56.83 o 6 6 2 1534.73 1653.99 194.76 o 8 6 2 301.86 367.18 45.01 o -7 7 2 4366.81 4200.96 52.69 o -5 7 2 6820.96 6576.64 66.72 o -3 7 2 13095.88 12548.81 135.57 o -1 7 2 19687.60 19270.91 166.60 o 1 7 2 23463.84 23160.63 74.74 o 3 7 2 8302.98 8280.85 49.66 o 5 7 2 358.41 425.69 49.63 o 7 7 2 307.78 377.00 40.53 o -8 8 2 77.73 116.34 35.33 o -6 8 2 1789.61 1640.29 43.43 o -4 8 2 127.10 85.37 14.15 o -2 8 2 1795.58 1838.68 31.13 o 0 8 2 675.88 755.61 50.21 o 2 8 2 101.46 115.17 18.77 o 4 8 2 1032.03 1046.26 76.71 o 6 8 2 22.16 121.19 58.30 o 8 8 2 51.15 91.72 35.79 o -7 9 2 465.90 545.57 39.44 o -5 9 2 231.79 282.76 27.93 o -3 9 2 28883.98 28177.83 192.78 o -1 9 2 17227.93 16765.02 275.74 o 1 9 2 581.40 501.32 28.80 o 3 9 2 6637.94 6372.41 49.06 o 5 9 2 146.11 191.58 36.20 o 7 9 2 24.29 60.03 37.36 o -6 10 2 2703.49 2601.68 88.48 o -4 10 2 7699.81 7879.42 98.53 o -2 10 2 7547.58 7449.97 98.24 o 0 10 2 10826.90 10751.26 129.82 o 2 10 2 16037.03 15706.39 115.77 o 4 10 2 8526.35 8626.24 83.54 o 6 10 2 729.01 722.63 62.49 o -5 11 2 2272.53 2268.89 60.16 o -3 11 2 4909.04 4634.62 87.32 o -1 11 2 5432.89 5482.90 60.63 o 1 11 2 1627.32 1860.77 50.30 o 3 11 2 477.15 488.95 30.73 o 5 11 2 67.80 91.91 33.31 o -4 12 2 405.89 447.51 47.65 o -2 12 2 407.31 380.52 30.94 o 0 12 2 5070.48 4701.19 61.12 o 2 12 2 945.28 899.24 47.45 o 4 12 2 39.55 73.21 35.17 o -1 13 2 9030.98 9420.76 80.51 o 1 13 2 6555.39 6911.86 82.83 o -9 1 3 4724.33 4992.78 134.13 o -7 1 3 4264.81 4363.73 99.52 o -5 1 3 6764.27 6716.84 72.62 o -3 1 3 1971.53 2034.91 21.54 o -1 1 3 4629.54 4721.42 46.93 o 1 1 3 14392.69 14291.41 178.97 o 3 1 3 21843.73 20704.88 172.37 o 5 1 3 26772.42 26793.82 155.89 o 7 1 3 19689.72 19984.29 565.48 o 9 1 3 1615.89 1822.47 127.80 o -10 2 3 1530.13 1614.86 50.37 o -8 2 3 11784.89 11842.49 184.46 o -6 2 3 8993.04 8665.76 75.24 o -4 2 3 365.04 251.33 13.68 o -2 2 3 2937.32 3034.37 21.39 o 0 2 3 11457.23 11242.17 52.62 o 2 2 3 19253.99 18664.88 97.38 o 4 2 3 16696.18 16183.17 237.51 o 6 2 3 10325.69 9904.97 89.47 o 8 2 3 1665.58 1717.01 84.28 o 10 2 3 722.49 769.57 81.41 o -9 3 3 14.35 36.33 22.94 o -7 3 3 841.30 696.14 25.67 o -5 3 3 674.33 693.95 27.76 o -3 3 3 3.16 38.99 10.88 o -1 3 3 21.18 59.13 10.03 o 1 3 3 214.84 356.65 18.89 o 3 3 3 4277.75 5143.30 98.81 o 5 3 3 2164.27 2146.99 37.99 o 7 3 3 14.26 18.11 16.67 o 9 3 3 80.14 88.54 31.26 o -10 4 3 938.66 801.60 103.43 o -8 4 3 2648.45 2574.94 113.03 o -6 4 3 3028.16 2833.82 45.55 o -4 4 3 5962.02 6197.41 69.07 o -2 4 3 6446.13 7263.88 38.82 o 0 4 3 5706.17 5761.62 62.10 o 2 4 3 12128.92 12278.22 181.31 o 4 4 3 5376.11 5311.86 44.70 o 6 4 3 2010.84 1884.26 59.60 o 8 4 3 1545.23 1488.53 55.04 o -9 5 3 5724.93 5901.96 174.34 o -7 5 3 6931.12 6689.03 82.83 o -5 5 3 4547.99 4404.36 44.03 o -3 5 3 1898.98 1726.62 37.23 o -1 5 3 3530.19 3792.30 30.40 o 1 5 3 20482.05 21066.54 104.52 o 3 5 3 15681.67 15001.66 119.52 o 5 5 3 17309.13 16838.25 457.11 o 7 5 3 11680.74 11912.71 120.23 o 9 5 3 3256.37 3336.05 77.69 o -8 6 3 54.86 81.37 27.68 o -6 6 3 227.24 212.99 57.93 o -4 6 3 1841.95 1857.57 33.22 o -2 6 3 439.72 482.69 15.18 o 0 6 3 80.01 50.28 13.56 o 2 6 3 6668.83 6598.12 54.96 o 4 6 3 1474.38 1232.02 34.08 o 6 6 3 2044.45 2031.33 108.58 o 8 6 3 5436.98 5469.83 195.05 o -7 7 3 2124.69 2298.75 44.70 o -5 7 3 361.70 393.26 31.98 o -3 7 3 903.98 855.33 44.78 o -1 7 3 69.64 102.49 34.84 o 1 7 3 1082.78 1055.68 59.79 o 3 7 3 1554.65 1414.27 37.85 o 5 7 3 13946.47 13553.74 272.71 o 7 7 3 7653.93 7593.16 92.19 o -8 8 3 9185.44 9181.92 148.50 o -6 8 3 5672.25 5289.96 70.06 o -4 8 3 1228.32 1106.95 29.94 o -2 8 3 2.12 18.15 17.87 o 0 8 3 9750.64 9513.56 53.47 o 2 8 3 17597.35 17477.17 97.69 o 4 8 3 10484.73 10277.82 91.10 o 6 8 3 10229.75 10650.54 189.27 o 8 8 3 2240.72 2711.52 123.55 o -7 9 3 1882.62 1938.56 44.90 o -5 9 3 22.41 91.80 24.97 o -3 9 3 419.51 520.79 40.23 o -1 9 3 19.02 75.92 18.01 o 1 9 3 96.67 98.99 21.34 o 3 9 3 697.13 726.91 28.02 o 5 9 3 4818.92 4801.67 68.66 o 7 9 3 1657.09 1890.38 75.65 o -6 10 3 669.70 590.47 39.97 o -4 10 3 338.78 384.83 25.25 o -2 10 3 173.80 114.43 23.27 o 0 10 3 2089.80 2032.97 69.21 o 2 10 3 540.52 615.35 56.77 o 4 10 3 578.43 492.79 49.65 o 6 10 3 33.57 71.34 34.81 o -5 11 3 133.24 127.33 38.97 o -3 11 3 1092.17 871.53 35.61 o -1 11 3 780.64 797.54 40.18 o 1 11 3 4387.71 4309.83 84.39 o 3 11 3 761.02 821.17 54.98 o 5 11 3 7732.99 7845.05 109.31 o -4 12 3 728.70 764.59 55.84 o -2 12 3 100.84 133.15 31.40 o 0 12 3 1501.49 1345.02 41.26 o 2 12 3 4891.12 4876.44 96.76 o 4 12 3 6650.12 6326.11 224.76 o -1 13 3 76.32 193.31 57.24 o 1 13 3 0.97 60.96 49.22 o -10 0 4 1774.37 1792.70 71.16 o -8 0 4 377.58 528.05 146.18 o -6 0 4 14868.56 14290.87 893.11 o -4 0 4 38662.94 39984.98 252.21 o -2 0 4 26238.87 30467.83 88.72 o 2 0 4 13316.87 13452.77 77.31 o 4 0 4 56.20 171.95 40.13 o 6 0 4 1422.02 1662.00 82.38 o 8 0 4 116.12 255.60 106.04 o 10 0 4 907.16 1046.89 98.86 o -9 1 4 926.92 855.58 36.55 o -7 1 4 4132.42 4067.02 60.59 o -5 1 4 2929.10 2567.87 43.07 o -3 1 4 2719.48 2278.22 23.03 o -1 1 4 25255.40 25069.78 229.22 o 1 1 4 14668.85 14484.55 52.44 o 3 1 4 1166.69 1187.09 47.48 o 5 1 4 267.88 298.91 24.24 o 7 1 4 8207.13 8884.06 420.15 o 9 1 4 3835.41 4011.16 227.08 o -10 2 4 6.42 69.33 31.90 o -8 2 4 578.84 610.16 36.74 o -6 2 4 705.74 598.45 49.03 o -4 2 4 1933.58 1848.32 34.76 o -2 2 4 5586.08 6281.89 59.70 o 0 2 4 10974.46 11016.69 52.87 o 2 2 4 5715.61 6001.27 71.28 o 4 2 4 8377.52 8936.48 54.86 o 6 2 4 60.58 53.98 29.25 o 8 2 4 292.73 151.48 39.08 o 10 2 4 316.58 263.32 42.59 o -9 3 4 2351.33 2102.25 90.20 o -7 3 4 5346.34 5366.07 68.19 o -5 3 4 21386.33 21848.83 142.63 o -3 3 4 55657.12 58018.11 297.55 o -1 3 4 54926.76 56164.74 304.10 o 1 3 4 19649.36 20593.53 178.12 o 3 3 4 836.87 696.23 27.58 o 5 3 4 212.12 240.91 15.92 o 7 3 4 34.00 18.38 18.01 o 9 3 4 6968.89 6966.65 131.60 o -10 4 4 211.90 202.39 31.53 o -8 4 4 3300.22 3422.67 341.57 o -6 4 4 11415.54 11444.88 106.38 o -4 4 4 12298.76 11964.52 82.82 o -2 4 4 36848.22 38487.38 274.37 o 0 4 4 9253.83 8830.58 52.93 o 2 4 4 11600.16 11387.17 116.10 o 4 4 4 307.89 228.54 22.62 o 6 4 4 1346.92 1186.76 50.57 o 8 4 4 496.99 493.92 39.36 o -9 5 4 7.09 89.40 29.74 o -7 5 4 0.01 21.72 12.20 o -5 5 4 1076.74 1072.72 28.76 o -3 5 4 545.42 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