# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 567.72 _exptl_crystal_F_000 1320.00 _reflns_d_resolution_high 0.8100 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 19.9656 _cell_length_b 7.8761 _cell_length_c 13.9861 _cell_angle_alpha 90.000 _cell_angle_beta 120.812 _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 322307.28 269016.09 1421.75 o 4 0 0 30704.60 26653.55 662.18 o 6 0 0 6444.57 6407.60 259.68 o 8 0 0 1375.02 1073.78 51.29 o 10 0 0 3420.27 3716.02 153.86 o 12 0 0 17563.15 18113.97 662.83 o 14 0 0 3742.81 3806.91 181.13 o 16 0 0 9017.02 8932.34 394.71 o 18 0 0 16029.24 17051.23 726.45 o 20 0 0 17269.54 15474.33 657.64 o 1 1 0 243.16 216.08 12.40 o 3 1 0 23694.73 21485.03 474.89 o 5 1 0 2112.34 2413.96 118.80 o 7 1 0 7921.28 7713.57 210.67 o 9 1 0 2148.38 2837.16 198.33 o 11 1 0 1584.91 1522.80 64.60 o 13 1 0 2756.58 2756.06 91.57 o 15 1 0 453.65 526.88 44.54 o 17 1 0 903.51 1038.07 59.63 o 19 1 0 2309.48 2463.26 93.27 o 21 1 0 752.16 832.61 166.52 o 0 2 0 70202.09 68619.78 794.62 o 2 2 0 148173.19 142625.31 1563.27 o 4 2 0 87788.81 85948.88 1373.06 o 6 2 0 109333.87 103620.09 1719.73 o 8 2 0 45567.89 45850.39 1288.66 o 10 2 0 7758.94 8030.60 340.83 o 12 2 0 35.79 -3.90 42.85 o 14 2 0 4043.85 3995.18 166.84 o 16 2 0 6003.38 5912.26 266.17 o 18 2 0 8166.66 8260.42 364.20 o 20 2 0 11995.58 11593.41 447.95 o 1 3 0 1052.05 1027.98 30.00 o 3 3 0 2101.15 1911.24 73.36 o 5 3 0 16033.50 14632.96 717.37 o 7 3 0 6411.49 6132.99 260.98 o 9 3 0 24446.02 25351.26 1081.57 o 11 3 0 37727.54 39490.83 1431.49 o 13 3 0 20793.88 22090.97 836.17 o 15 3 0 17716.83 17684.21 648.55 o 17 3 0 16063.31 16714.95 682.96 o 19 3 0 3903.36 3885.46 166.20 o 0 4 0 147756.45 139121.59 1635.33 o 2 4 0 66788.95 68824.93 1489.91 o 4 4 0 39153.52 37890.55 1175.05 o 6 4 0 16424.60 17614.09 610.25 o 8 4 0 740.75 664.13 70.76 o 10 4 0 72.27 301.23 51.94 o 12 4 0 2083.43 2139.76 95.43 o 14 4 0 319.92 348.62 70.11 o 16 4 0 944.29 980.29 84.40 o 18 4 0 1701.33 1895.01 111.01 o 1 5 0 2527.32 2489.73 78.46 o 3 5 0 19893.87 21637.18 976.40 o 5 5 0 22888.38 20975.00 1032.23 o 7 5 0 34001.72 33108.54 1395.13 o 9 5 0 37119.64 36816.13 1515.88 o 11 5 0 33096.42 30937.62 1493.81 o 13 5 0 26685.04 27076.18 1004.96 o 15 5 0 26767.44 26904.79 1020.54 o 17 5 0 21110.65 21760.53 854.35 o 0 6 0 8907.90 8620.72 338.23 o 2 6 0 6327.78 7513.84 306.42 o 4 6 0 3628.93 4113.98 186.32 o 6 6 0 4757.96 4491.17 209.04 o 8 6 0 2172.39 2286.48 98.03 o 10 6 0 1238.96 1107.54 80.50 o 12 6 0 152.60 99.98 53.23 o 14 6 0 340.72 299.28 66.22 o 16 6 0 2199.00 2276.74 120.75 o 1 7 0 8.53 60.91 23.48 o 3 7 0 6018.14 6215.44 318.11 o 5 7 0 24632.98 24927.33 908.23 o 7 7 0 18139.72 18775.51 755.67 o 9 7 0 26709.22 25275.30 962.76 o 11 7 0 49238.34 44935.02 2006.03 o 13 7 0 41586.00 41510.49 1413.96 o 0 8 0 803.68 757.62 60.38 o 2 8 0 237.43 225.27 56.48 o 4 8 0 814.00 858.24 79.85 o 6 8 0 3481.09 3672.52 167.49 o 8 8 0 3542.70 3742.64 140.23 o 10 8 0 365.65 303.83 69.46 o 12 8 0 1417.73 1602.87 110.36 o 1 9 0 423.58 377.01 40.73 o 3 9 0 3687.86 3948.43 227.87 o 5 9 0 13348.81 12928.82 621.28 o 7 9 0 17607.30 17221.97 727.75 o -21 1 1 6815.48 6754.36 251.89 o -19 1 1 10849.01 10459.23 330.42 o -17 1 1 22731.98 22918.84 610.50 o -15 1 1 60000.02 61763.61 1359.82 o -13 1 1 85820.58 86330.73 1491.24 o -11 1 1 108798.26 110075.35 1484.74 o -9 1 1 127924.51 125051.70 2224.16 o -7 1 1 40339.39 41820.17 722.01 o -5 1 1 25541.30 26634.64 481.94 o -3 1 1 45295.43 48711.99 609.27 o -1 1 1 11040.60 11279.65 126.31 o 1 1 1 134.04 262.71 10.11 o 3 1 1 49.33 197.80 95.76 o 5 1 1 21529.28 21649.76 1512.96 o 7 1 1 94684.00 88847.02 1197.39 o 9 1 1 50936.43 51766.66 1032.76 o 11 1 1 40994.88 39273.94 1000.03 o 13 1 1 66574.27 67863.62 1426.96 o 15 1 1 53615.87 54393.14 1838.21 o 17 1 1 31724.96 31584.64 1665.85 o 19 1 1 19621.33 19690.76 921.86 o -20 2 1 3135.56 3054.49 128.54 o -18 2 1 733.98 864.09 78.55 o -16 2 1 487.57 379.78 54.53 o -14 2 1 3051.13 3079.16 133.74 o -12 2 1 929.05 936.80 61.67 o -10 2 1 1588.20 1599.63 64.92 o -8 2 1 1690.87 1597.68 57.78 o -6 2 1 27838.04 30518.89 859.54 o -4 2 1 39044.32 42092.82 858.89 o -2 2 1 17960.44 18506.09 462.23 o 0 2 1 1610.76 1774.27 85.69 o 2 2 1 16587.62 16667.56 622.58 o 4 2 1 49118.31 50220.80 1132.20 o 6 2 1 20464.90 18978.71 810.20 o 8 2 1 14126.53 15101.69 550.52 o 10 2 1 1780.72 1848.27 77.90 o 12 2 1 92.95 151.91 44.79 o 14 2 1 62.10 -27.92 65.57 o 16 2 1 437.23 346.67 77.90 o 18 2 1 878.19 972.50 81.80 o -19 3 1 5289.98 5100.76 205.15 o -17 3 1 13506.03 13306.00 533.64 o -15 3 1 35767.30 34040.15 1540.55 o -13 3 1 52934.05 52290.46 1766.47 o -11 3 1 56311.66 55615.01 1624.95 o -9 3 1 58875.62 59200.54 1547.04 o -7 3 1 62942.14 65372.48 1484.07 o -5 3 1 15367.75 15303.59 651.15 o -3 3 1 9509.43 8775.23 436.91 o -1 3 1 125.08 94.12 25.64 o 1 3 1 265.16 345.50 20.64 o 3 3 1 77.46 125.30 31.16 o 5 3 1 7714.20 7359.98 288.24 o 7 3 1 23174.81 22669.41 968.61 o 9 3 1 42736.14 40671.07 1447.07 o 11 3 1 42210.89 44385.15 1592.49 o 13 3 1 33505.34 35883.87 1553.54 o 15 3 1 23955.19 23273.82 903.04 o 17 3 1 16881.68 17832.87 742.04 o 19 3 1 18862.20 19033.24 725.81 o -18 4 1 7015.60 6664.69 318.76 o -16 4 1 5370.12 5437.70 206.45 o -14 4 1 2383.17 2247.53 101.92 o -12 4 1 12.20 109.07 44.79 o -10 4 1 2408.22 2363.74 104.52 o -8 4 1 8719.75 8983.63 381.08 o -6 4 1 10111.58 10287.87 407.70 o -4 4 1 60864.32 65641.90 1365.27 o -2 4 1 75859.62 73769.23 1245.17 o 0 4 1 71731.37 71579.45 2971.71 o 2 4 1 59008.88 56434.30 1447.07 o 4 4 1 36014.19 34628.32 1188.04 o 6 4 1 38902.17 39277.89 1350.98 o 8 4 1 16990.86 16785.06 668.68 o 10 4 1 6183.59 5846.69 258.38 o 12 4 1 2337.61 2168.33 98.03 o 14 4 1 124.68 146.72 77.90 o 16 4 1 1289.45 1540.55 96.73 o 18 4 1 5546.10 6088.20 308.37 o -17 5 1 7065.44 7105.49 330.44 o -15 5 1 17732.08 17473.21 684.91 o -13 5 1 12798.42 12242.61 547.92 o -11 5 1 13985.41 14932.90 586.23 o -9 5 1 23785.41 26720.42 1240.62 o -7 5 1 2532.94 2772.08 158.40 o -5 5 1 1511.47 1360.72 59.73 o -3 5 1 6349.50 6404.36 272.66 o -1 5 1 5328.65 5277.09 153.49 o 1 5 1 13.75 70.28 21.05 o 3 5 1 586.64 719.31 55.83 o 5 5 1 3458.32 3260.28 153.21 o 7 5 1 14509.72 15219.84 605.05 o 9 5 1 5679.90 5004.03 240.85 o 11 5 1 6404.72 6702.34 323.95 o 13 5 1 12195.15 11176.63 515.46 o 15 5 1 8353.11 8450.63 380.43 o 17 5 1 8327.84 8050.73 353.16 o -16 6 1 8941.66 9129.70 390.17 o -14 6 1 3950.29 3840.02 143.47 o -12 6 1 339.45 400.56 64.92 o -10 6 1 13326.36 13236.54 540.78 o -8 6 1 11181.03 11748.57 468.72 o -6 6 1 18139.80 19192.30 709.58 o -4 6 1 26013.91 25574.58 1064.69 o -2 6 1 45774.86 43291.89 1228.29 o 0 6 1 68594.80 69461.86 1799.26 o 2 6 1 100435.21 93463.37 2348.16 o 4 6 1 82608.16 74310.02 2137.82 o 6 6 1 28715.43 25882.30 908.23 o 8 6 1 18237.81 19198.14 747.88 o 10 6 1 5759.69 5991.47 273.31 o 12 6 1 722.43 981.59 83.10 o 14 6 1 197.74 104.52 92.19 o -15 7 1 116.19 256.43 70.76 o -13 7 1 711.95 722.56 90.24 o -11 7 1 2331.96 2143.01 107.77 o -9 7 1 1750.95 1760.63 96.08 o -7 7 1 396.50 460.28 62.32 o -5 7 1 1984.71 2240.39 90.24 o -3 7 1 91.51 282.40 40.90 o -1 7 1 329.32 369.59 48.69 o 1 7 1 17.47 57.74 25.89 o 3 7 1 0.15 64.27 38.95 o 5 7 1 101.15 257.08 55.18 o 7 7 1 2.84 3.25 53.23 o 9 7 1 162.71 95.43 62.97 o 11 7 1 34.33 148.02 53.23 o 13 7 1 211.26 416.79 104.52 o -12 8 1 93.67 90.89 53.88 o -10 8 1 1166.46 1137.40 90.89 o -8 8 1 7123.07 6971.11 289.54 o -6 8 1 20755.73 20888.01 801.76 o -4 8 1 42989.70 42658.92 1653.51 o -2 8 1 33326.57 31778.33 1274.38 o 0 8 1 44345.50 43270.61 2078.74 o 2 8 1 62571.89 54460.73 2148.20 o 4 8 1 33772.04 29948.24 1107.54 o 6 8 1 21460.01 20812.70 844.61 o 8 8 1 16456.78 16261.81 662.18 o 10 8 1 7489.85 8124.09 402.50 o -7 9 1 3969.41 4055.55 205.15 o -5 9 1 1567.68 1598.98 104.52 o -3 9 1 1302.76 1231.53 80.50 o -1 9 1 499.45 480.30 42.74 o 1 9 1 24.49 56.84 30.77 o 3 9 1 419.59 445.35 72.06 o 5 9 1 1446.49 1438.63 105.82 o 7 9 1 2103.66 2065.10 130.49 o -22 0 2 19416.73 19057.91 814.75 o -20 0 2 24834.17 23372.49 916.02 o -18 0 2 32177.93 34364.75 1565.87 o -16 0 2 7348.44 6736.10 314.21 o -14 0 2 6907.97 6439.41 289.54 o -12 0 2 2803.86 2834.41 135.03 o -10 0 2 263.92 399.26 37.00 o -8 0 2 23521.71 25838.16 790.73 o -6 0 2 24364.50 28695.93 679.71 o -4 0 2 98933.58 100204.00 932.90 o -2 0 2 190123.19 179518.70 990.03 o 0 0 2 129183.38 130173.25 1101.04 o 2 0 2 240498.80 256894.25 1851.52 o 4 0 2 263651.09 258187.45 2355.95 o 6 0 2 79758.71 73281.04 1500.30 o 8 0 2 39478.06 37279.00 1227.64 o 10 0 2 15889.65 15341.89 565.45 o 12 0 2 14614.09 13896.12 543.38 o 14 0 2 51.74 110.36 59.08 o 16 0 2 15.70 86.99 55.83 o 18 0 2 2722.77 3072.66 152.56 o -21 1 2 21.95 48.79 83.42 o -19 1 2 391.98 433.49 49.27 o -17 1 2 279.72 339.28 92.84 o -15 1 2 4428.28 4615.11 156.54 o -13 1 2 2745.83 2947.67 216.51 o -11 1 2 7196.86 7336.60 210.48 o -9 1 2 1090.26 1264.49 50.96 o -7 1 2 20112.65 21372.70 476.21 o -5 1 2 6901.28 7995.66 256.43 o -3 1 2 7868.82 7858.52 194.34 o -1 1 2 3067.06 3357.13 59.25 o 1 1 2 11523.50 12409.22 203.13 o 3 1 2 2630.66 2458.08 154.51 o 5 1 2 475.55 699.98 39.93 o 7 1 2 3121.10 3136.68 93.41 o 9 1 2 3513.15 3604.48 101.16 o 11 1 2 5891.02 5941.77 181.19 o 13 1 2 373.11 476.07 46.31 o 15 1 2 1115.60 1255.11 78.88 o 17 1 2 3427.39 3175.04 104.85 o 19 1 2 1898.82 1774.73 81.40 o -22 2 2 20737.25 21417.10 901.09 o -20 2 2 13027.70 13509.85 555.07 o -18 2 2 16875.66 15983.30 660.24 o -16 2 2 22685.90 21367.12 792.02 o -14 2 2 2365.01 2496.17 129.84 o -12 2 2 3987.42 3712.77 193.46 o -10 2 2 332.61 336.29 39.60 o -8 2 2 21409.38 26391.92 864.09 o -6 2 2 62011.11 66465.09 1139.99 o -4 2 2 34787.80 33595.45 684.26 o -2 2 2 67440.45 61790.20 810.20 o 0 2 2 106026.74 104803.86 823.36 o 2 2 2 113141.59 116426.21 1526.92 o 4 2 2 176662.27 184966.78 2237.79 o 6 2 2 144958.25 143031.06 2229.35 o 8 2 2 34384.80 32715.13 1221.79 o 10 2 2 23200.41 22434.40 1117.92 o 12 2 2 906.62 1053.65 73.36 o 14 2 2 532.56 449.90 71.41 o 16 2 2 861.40 858.24 88.29 o 18 2 2 391.14 477.16 76.61 o -21 3 2 1667.40 1606.12 108.42 o -19 3 2 3905.05 3648.50 183.07 o -17 3 2 10667.30 10479.38 438.21 o -15 3 2 14468.75 14119.45 549.87 o -13 3 2 21318.08 21495.01 749.18 o -11 3 2 13178.11 13465.06 523.90 o -9 3 2 44092.32 46825.49 1280.87 o -7 3 2 52614.78 61331.21 1308.14 o -5 3 2 26859.53 27591.65 768.65 o -3 3 2 7312.76 7108.74 350.57 o -1 3 2 3751.82 3147.08 91.51 o 1 3 2 11.98 74.38 38.63 o 3 3 2 62.46 100.63 29.21 o 5 3 2 2503.17 2250.78 99.98 o 7 3 2 4850.84 4446.37 209.69 o 9 3 2 17225.41 17242.10 648.55 o 11 3 2 17565.60 18831.99 730.35 o 13 3 2 26491.39 26862.59 978.99 o 15 3 2 12539.29 11742.73 533.64 o 17 3 2 6866.62 7411.92 297.98 o -20 4 2 9844.92 8797.96 401.21 o -18 4 2 6062.02 5622.07 262.28 o -16 4 2 606.21 616.74 72.06 o -14 4 2 1171.27 1057.55 80.50 o -12 4 2 1852.26 1825.55 90.24 o -10 4 2 1716.42 1867.75 103.22 o -8 4 2 906.27 1304.89 57.78 o -6 4 2 7705.40 7939.71 305.77 o -4 4 2 51233.32 49631.98 1085.46 o -2 4 2 75872.99 72590.94 1195.18 o 0 4 2 49647.64 49470.81 770.66 o 2 4 2 29118.62 30874.65 1038.72 o 4 4 2 33349.27 33579.21 1193.23 o 6 4 2 26551.35 25721.95 1145.19 o 8 4 2 29193.76 26519.82 1276.98 o 10 4 2 13535.68 14483.00 582.33 o 12 4 2 2912.12 3123.30 147.37 o 14 4 2 122.89 114.26 62.97 o 16 4 2 555.21 554.42 74.66 o -19 5 2 5317.22 5516.25 309.02 o -17 5 2 9754.48 10186.60 427.82 o -15 5 2 20232.00 20211.54 770.60 o -13 5 2 47620.59 48478.35 1820.36 o -11 5 2 68260.19 72364.37 1995.64 o -9 5 2 44040.20 45390.76 1480.18 o -7 5 2 42216.39 43584.68 1355.53 o -5 5 2 28083.30 28949.77 986.78 o -3 5 2 14773.80 14244.74 650.50 o -1 5 2 14488.34 14299.35 456.10 o 1 5 2 7521.52 7760.88 221.25 o 3 5 2 3599.39 3498.54 188.27 o 5 5 2 12642.20 12904.79 540.78 o 7 5 2 15997.35 17179.13 661.53 o 9 5 2 21714.25 20319.31 774.50 o 11 5 2 26573.85 27258.61 999.77 o 13 5 2 23034.49 23991.18 930.95 o 15 5 2 26313.62 29171.79 1054.30 o -16 6 2 298.85 310.97 85.05 o -14 6 2 70.67 120.75 52.59 o -12 6 2 1082.06 1070.53 75.96 o -10 6 2 25.14 109.71 56.48 o -8 6 2 3382.17 3339.48 164.25 o -6 6 2 1463.45 1541.85 67.52 o -4 6 2 614.08 738.14 48.04 o -2 6 2 7239.74 6706.88 299.28 o 0 6 2 2864.78 3155.18 105.73 o 2 6 2 2323.39 2631.86 99.98 o 4 6 2 15508.58 15354.88 575.84 o 6 6 2 19335.82 20264.13 731.00 o 8 6 2 1665.42 1767.77 100.63 o 10 6 2 73.42 93.48 51.29 o 12 6 2 50.75 85.69 54.53 o 14 6 2 165.13 254.49 64.27 o -15 7 2 22270.08 20128.44 816.69 o -13 7 2 30235.86 29944.99 1080.92 o -11 7 2 33502.96 34908.13 1116.62 o -9 7 2 50685.27 54219.88 1941.11 o -7 7 2 63235.32 68252.98 1990.45 o -5 7 2 34953.91 34949.03 1313.33 o -3 7 2 8738.20 8000.74 340.83 o -1 7 2 5262.15 5127.20 161.80 o 1 7 2 158.68 213.79 34.16 o 3 7 2 554.02 682.31 67.52 o 5 7 2 1473.93 1577.56 94.78 o 7 7 2 9826.04 9517.92 422.63 o 9 7 2 29742.00 28375.23 1100.39 o 11 7 2 32330.48 30574.72 1132.20 o 13 7 2 25832.68 25903.08 967.31 o -12 8 2 4.38 50.64 57.78 o -10 8 2 141.92 64.92 63.62 o -8 8 2 62.09 67.52 55.83 o -6 8 2 1079.17 1192.58 74.01 o -4 8 2 895.83 858.24 65.57 o -2 8 2 1255.45 1270.48 66.87 o 0 8 2 27.57 244.89 31.24 o 2 8 2 14.36 74.66 55.18 o 4 8 2 181.84 232.41 68.82 o 6 8 2 683.92 922.51 92.19 o 8 8 2 375.67 451.84 86.99 o 10 8 2 190.88 264.87 83.75 o -9 9 2 26905.46 28019.47 1086.76 o -7 9 2 27491.57 27718.89 1019.24 o -5 9 2 18543.47 17953.62 727.10 o -3 9 2 8219.30 8494.78 389.52 o -1 9 2 2048.73 1942.66 70.23 o 1 9 2 833.44 836.30 62.97 o 3 9 2 300.61 416.14 69.46 o 5 9 2 1771.40 1889.17 120.75 o -21 1 3 631.92 919.02 286.62 o -19 1 3 7144.78 6952.75 267.47 o -17 1 3 28890.39 26457.07 646.07 o -15 1 3 36701.96 35803.80 978.90 o -13 1 3 51707.30 53013.56 1058.29 o -11 1 3 124639.73 130095.88 1590.54 o -9 1 3 136207.53 142651.77 2109.57 o -7 1 3 112412.58 119113.84 1023.68 o -5 1 3 153171.45 150580.53 2115.42 o -3 1 3 108822.54 104042.98 2639.00 o -1 1 3 8180.12 7532.46 237.82 o 1 1 3 306.04 663.61 84.24 o 3 1 3 50.84 117.75 17.89 o 5 1 3 9051.37 9338.71 251.74 o 7 1 3 6951.60 6928.25 198.98 o 9 1 3 16625.09 16441.79 435.41 o 11 1 3 47303.50 45139.36 1154.69 o 13 1 3 47310.11 49337.79 1317.55 o 15 1 3 34147.95 32513.96 1158.58 o 17 1 3 29690.83 30255.81 786.96 o -22 2 3 4705.51 4199.02 193.46 o -20 2 3 8626.31 7955.95 305.77 o -18 2 3 7529.11 7298.95 272.66 o -16 2 3 4496.04 4596.98 212.29 o -14 2 3 36.39 68.82 41.55 o -12 2 3 480.86 617.39 49.34 o -10 2 3 1518.66 1663.90 55.83 o -8 2 3 546.05 606.35 40.90 o -6 2 3 401.85 494.69 28.56 o -4 2 3 8683.26 8081.89 342.78 o -2 2 3 39377.24 36455.82 670.62 o 0 2 3 64915.21 65599.66 706.89 o 2 2 3 22037.75 23936.65 729.70 o 4 2 3 200.91 231.12 35.71 o 6 2 3 17482.91 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