# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 616.95 _exptl_crystal_F_000 2184.00 _reflns_d_resolution_high 0.7590 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.4688 _cell_length_b 12.9133 _cell_length_c 16.8138 _cell_angle_alpha 90.000 _cell_angle_beta 117.557 _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 3 0 0 76566.55 76658.68 1000.04 o 4 0 0 96495.47 103184.32 1003.34 o 5 0 0 20328.84 19034.53 449.18 o 6 0 0 31228.72 33437.40 998.30 o 7 0 0 48697.06 50030.59 734.63 o 8 0 0 592.70 947.63 131.32 o 9 0 0 7.18 175.96 93.44 o 10 0 0 3582.39 3235.03 192.16 o 11 0 0 108829.76 106280.41 3734.63 o 12 0 0 2746.25 2729.21 164.70 o 13 0 0 59339.95 62847.22 1953.66 o 14 0 0 828.53 960.56 331.96 o 15 0 0 1946.90 1985.72 484.35 o 16 0 0 387.40 318.98 239.12 o 17 0 0 24934.74 24792.66 2049.65 o 18 0 0 4141.31 4078.05 463.63 o 19 0 0 407.98 624.74 403.21 o 20 0 0 8970.94 8543.04 1190.53 o 1 1 0 46.05 232.81 23.03 o 2 1 0 15297.77 15956.76 310.84 o 3 1 0 1831.17 1955.71 50.16 o 4 1 0 12594.84 13108.17 155.12 o 5 1 0 9977.27 10274.50 186.20 o 6 1 0 4087.73 4449.07 87.52 o 7 1 0 73613.06 75972.51 1096.58 o 8 1 0 29883.49 30360.91 659.15 o 9 1 0 1075.58 1091.70 73.05 o 10 1 0 41147.70 39477.68 995.63 o 11 1 0 26480.97 26247.13 817.66 o 12 1 0 237.93 270.67 92.89 o 13 1 0 925.24 1038.08 124.40 o 14 1 0 26.57 25.13 92.17 o 15 1 0 318.63 362.58 127.45 o 16 1 0 1685.21 1476.00 215.27 o 17 1 0 8117.83 8748.57 763.43 o 18 1 0 1662.75 1707.69 626.99 o 19 1 0 251.80 358.06 272.58 o 20 1 0 924.50 926.30 439.90 o 1 2 0 14400.86 14843.13 262.19 o 2 2 0 130707.55 129372.62 1904.33 o 3 2 0 31.32 231.32 32.00 o 4 2 0 11772.62 12213.94 235.91 o 5 2 0 52663.83 54009.25 624.43 o 6 2 0 18217.79 18637.26 303.93 o 7 2 0 6611.64 6351.85 133.90 o 8 2 0 3977.56 3939.42 139.63 o 9 2 0 47085.74 46753.02 839.34 o 10 2 0 18457.45 17786.79 491.48 o 11 2 0 62246.74 62818.09 1682.59 o 12 2 0 0.65 -13.86 60.98 o 13 2 0 18497.24 19501.58 944.31 o 14 2 0 13727.90 14051.38 609.84 o 15 2 0 3258.65 3211.62 342.32 o 16 2 0 344.78 282.44 146.55 o 17 2 0 562.38 479.46 258.31 o 18 2 0 3751.70 4359.66 614.52 o 19 2 0 2624.72 2013.59 864.47 o 20 2 0 2106.52 1924.88 825.49 o 1 3 0 8481.70 8726.24 185.50 o 2 3 0 14307.98 15195.10 270.06 o 3 3 0 69437.95 69752.71 789.13 o 4 3 0 49501.57 50188.63 755.48 o 5 3 0 24148.65 24790.45 395.28 o 6 3 0 52915.87 53551.45 786.46 o 7 3 0 6269.08 6261.38 207.66 o 8 3 0 2237.33 2007.33 81.50 o 9 3 0 6174.95 6676.87 212.33 o 10 3 0 25485.13 24206.53 705.03 o 11 3 0 48.84 87.55 40.11 o 12 3 0 43233.01 41174.71 1117.14 o 13 3 0 9483.48 9878.48 539.08 o 14 3 0 3105.67 2945.66 158.55 o 15 3 0 8245.17 8048.25 556.76 o 16 3 0 4972.13 5273.93 337.54 o 17 3 0 31.02 158.20 129.01 o 18 3 0 872.76 823.04 450.43 o 19 3 0 251.97 306.54 194.77 o 20 3 0 405.78 364.07 237.52 o 0 4 0 28811.77 27793.73 691.72 o 1 4 0 5926.32 5957.88 132.74 o 2 4 0 3180.80 3489.44 81.42 o 3 4 0 62771.70 63077.84 987.10 o 4 4 0 33394.68 35023.59 871.42 o 5 4 0 78684.39 76281.12 1331.80 o 6 4 0 4104.89 3962.29 117.74 o 7 4 0 9037.20 8800.99 275.74 o 8 4 0 56721.53 55675.92 1372.08 o 9 4 0 1196.89 1159.48 104.82 o 10 4 0 1556.93 1567.33 108.29 o 11 4 0 44563.49 46398.86 1500.94 o 12 4 0 9775.88 10357.75 498.62 o 13 4 0 45115.40 48736.27 1785.21 o 14 4 0 10.40 65.59 107.91 o 15 4 0 3530.52 3499.14 261.18 o 16 4 0 973.09 919.86 329.36 o 17 4 0 120.01 159.28 127.24 o 18 4 0 4858.72 5014.11 397.67 o 19 4 0 1370.72 1378.98 467.60 o 1 5 0 2882.38 2886.14 61.16 o 2 5 0 76282.87 74786.26 1196.77 o 3 5 0 13787.24 14079.47 356.42 o 4 5 0 41467.88 44005.94 1148.71 o 5 5 0 14130.70 14143.74 366.77 o 6 5 0 124.29 363.89 74.70 o 7 5 0 20004.73 19832.60 767.40 o 8 5 0 948.78 1014.19 78.22 o 9 5 0 39805.25 38603.49 1180.23 o 10 5 0 657.07 763.53 98.63 o 11 5 0 2653.92 2499.16 107.77 o 12 5 0 2878.24 2534.79 212.64 o 13 5 0 26723.59 27448.93 957.21 o 14 5 0 348.39 228.79 137.33 o 15 5 0 28408.27 29123.07 1135.92 o 16 5 0 4154.41 4254.79 298.97 o 17 5 0 469.84 415.02 157.73 o 18 5 0 2943.95 3232.51 305.40 o 19 5 0 140.40 153.48 152.63 o 0 6 0 51.01 172.27 71.53 o 1 6 0 27422.80 27212.37 714.52 o 2 6 0 5624.36 5992.40 138.68 o 3 6 0 68041.64 67392.03 1535.75 o 4 6 0 942.05 1169.90 62.96 o 5 6 0 5186.90 4988.80 186.69 o 6 6 0 3445.68 3413.87 135.39 o 7 6 0 1710.91 1834.06 95.05 o 8 6 0 1331.23 1404.09 87.57 o 9 6 0 16937.76 16175.40 612.55 o 10 6 0 22560.64 21599.46 869.69 o 11 6 0 17961.05 16952.96 837.75 o 12 6 0 345.54 348.49 157.73 o 13 6 0 13823.46 13939.73 747.44 o 14 6 0 6315.47 6335.85 477.91 o 15 6 0 4054.42 3702.81 393.12 o 16 6 0 55.03 106.40 119.07 o 17 6 0 29.63 109.30 163.77 o 18 6 0 4677.10 4875.33 468.74 o 19 6 0 40.70 127.31 166.36 o 1 7 0 16871.97 17919.63 502.15 o 2 7 0 30140.08 28404.22 1242.57 o 3 7 0 1605.82 1504.24 72.57 o 4 7 0 59103.44 62820.79 1982.62 o 5 7 0 32675.41 32292.91 1031.18 o 6 7 0 3419.33 3551.08 138.70 o 7 7 0 67283.01 65826.47 2255.93 o 8 7 0 25633.80 26280.10 1152.36 o 9 7 0 47671.56 44490.68 2027.13 o 10 7 0 24580.31 23964.57 1147.91 o 11 7 0 62.53 45.30 74.07 o 12 7 0 6671.53 6588.64 454.56 o 13 7 0 52584.08 54735.05 2865.70 o 14 7 0 662.34 586.70 257.11 o 15 7 0 43045.46 43930.82 2199.21 o 16 7 0 985.90 976.43 327.35 o 17 7 0 15413.36 15996.07 1116.01 o 18 7 0 10131.73 11170.46 786.76 o 0 8 0 70683.39 64214.71 4128.60 o 1 8 0 20.19 139.44 90.34 o 2 8 0 46065.11 47207.11 1786.42 o 3 8 0 1670.61 1629.09 119.89 o 4 8 0 1278.44 1407.52 89.31 o 5 8 0 12984.46 13047.86 571.31 o 6 8 0 9784.16 9443.93 351.04 o 7 8 0 7248.65 6837.61 313.21 o 8 8 0 380.09 467.01 155.62 o 9 8 0 148.52 153.55 80.35 o 10 8 0 11.64 87.02 111.31 o 11 8 0 9214.30 9444.18 594.70 o 12 8 0 244.71 235.89 122.54 o 13 8 0 3806.63 3978.68 275.43 o 14 8 0 1737.26 1946.61 311.37 o 15 8 0 3030.74 3344.08 484.62 o 16 8 0 777.68 701.60 236.65 o 17 8 0 2267.87 2136.57 446.92 o 18 8 0 643.79 452.61 249.69 o 1 9 0 14545.65 13841.49 533.07 o 2 9 0 22496.73 22216.04 672.82 o 3 9 0 1468.11 1750.91 124.18 o 4 9 0 23569.51 21978.92 937.95 o 5 9 0 381.25 393.34 115.94 o 6 9 0 1122.99 964.77 141.88 o 7 9 0 12851.51 13189.10 590.10 o 8 9 0 346.46 388.30 120.96 o 9 9 0 12481.99 12284.04 530.28 o 10 9 0 179.60 374.89 139.04 o 11 9 0 3224.68 3581.39 263.75 o 12 9 0 4705.86 4491.38 244.39 o 13 9 0 5979.06 6319.12 528.60 o 14 9 0 52.25 47.33 151.53 o 15 9 0 12712.94 13091.39 916.87 o 16 9 0 14.35 60.39 150.45 o 17 9 0 4187.28 3773.38 481.21 o 0 10 0 29335.77 26400.53 1668.86 o 1 10 0 220.18 186.63 139.27 o 2 10 0 11359.72 9897.44 555.67 o 3 10 0 6595.58 6625.02 331.92 o 4 10 0 219.70 269.47 96.63 o 5 10 0 6797.26 7415.65 453.52 o 6 10 0 229.58 255.87 106.52 o 7 10 0 2766.66 3042.07 236.18 o 8 10 0 1508.97 1616.80 302.89 o 9 10 0 1781.20 1843.30 230.30 o 10 10 0 62.05 181.47 150.42 o 11 10 0 44.71 181.91 124.88 o 12 10 0 454.74 534.16 210.74 o 13 10 0 6.84 37.27 178.62 o 14 10 0 1811.65 1768.74 649.31 o 15 10 0 2275.14 1934.55 685.35 o 16 10 0 2858.13 2714.74 314.28 o 1 11 0 11.15 154.15 122.05 o 2 11 0 16315.90 15434.55 1012.54 o 3 11 0 2356.84 2256.64 248.86 o 4 11 0 5035.41 5437.61 283.65 o 5 11 0 3089.78 3066.06 204.77 o 6 11 0 3244.43 2897.06 213.59 o 7 11 0 1035.98 906.01 159.84 o 8 11 0 24368.35 23811.30 1526.66 o 9 11 0 9225.98 9103.94 698.60 o 10 11 0 27944.56 28504.88 1668.90 o 11 11 0 11830.59 12622.71 821.39 o 12 11 0 15687.41 15882.86 1161.23 o 13 11 0 142.59 104.05 117.28 o 14 11 0 2830.43 2922.78 493.77 o 15 11 0 546.07 380.59 231.45 o 0 12 0 18428.19 18320.54 1337.40 o 1 12 0 11412.56 10826.84 834.29 o 2 12 0 5634.06 5905.71 484.87 o 3 12 0 30062.81 30265.42 1871.88 o 4 12 0 122.74 111.09 146.79 o 5 12 0 1218.64 1116.19 397.88 o 6 12 0 1.26 69.10 93.01 o 7 12 0 0.15 56.15 103.76 o 8 12 0 1701.46 1465.74 282.18 o 9 12 0 376.08 270.49 273.99 o 10 12 0 11307.58 10638.98 1033.54 o 11 12 0 1320.53 1149.31 509.92 o 12 12 0 0.70 188.53 244.34 o 13 12 0 4415.62 4095.13 526.86 o 14 12 0 7976.75 8377.15 931.47 o 1 13 0 6118.33 5993.30 544.34 o 2 13 0 5114.36 4958.32 339.52 o 3 13 0 2161.61 2286.09 344.71 o 4 13 0 24364.53 23357.72 1063.94 o 5 13 0 1313.33 1200.08 417.81 o 6 13 0 5776.13 6026.64 533.75 o 7 13 0 7282.24 7671.86 678.97 o 8 13 0 176.16 158.37 155.94 o 9 13 0 7639.43 8086.05 908.46 o 10 13 0 3681.00 4305.83 491.46 o 11 13 0 120.56 111.78 167.87 o 12 13 0 16271.99 17883.66 1499.44 o 13 13 0 25.87 169.57 197.46 o 0 14 0 16140.54 16434.97 1269.52 o 1 14 0 239.38 245.29 249.04 o 2 14 0 23445.04 22244.10 1113.55 o 3 14 0 8979.97 9882.46 884.36 o 4 14 0 18169.50 17779.36 1106.93 o 5 14 0 37420.62 38379.04 2614.93 o 6 14 0 5108.76 4486.55 334.17 o 7 14 0 1642.66 1046.25 547.44 o 8 14 0 15892.43 15351.99 1300.58 o 9 14 0 6635.35 6323.66 706.42 o 10 14 0 695.96 657.97 442.44 o 11 14 0 401.97 428.57 262.49 o 1 15 0 1192.33 1308.56 549.05 o 2 15 0 21947.90 21657.19 1306.02 o 3 15 0 9721.53 9689.93 855.01 o 4 15 0 2978.58 2600.40 396.64 o 5 15 0 2136.79 2213.58 415.02 o 6 15 0 2256.20 2034.07 772.00 o 7 15 0 2863.79 3152.23 460.25 o 8 15 0 215.08 185.19 130.24 o 9 15 0 5349.63 5539.47 611.61 o 0 16 0 21319.64 22771.13 1994.25 o 1 16 0 2372.04 2150.95 873.81 o 2 16 0 3975.17 3874.70 339.31 o 3 16 0 1228.10 953.69 479.60 o 4 16 0 1559.62 1345.12 632.90 o 5 16 0 486.76 347.94 292.04 o 6 16 0 237.69 178.47 240.04 o -20 1 1 7608.42 7543.81 854.83 o -19 1 1 2327.99 2603.35 777.70 o -18 1 1 22611.89 23598.04 1780.03 o -17 1 1 9844.78 10593.04 726.98 o -16 1 1 8472.70 8084.09 500.87 o -15 1 1 15686.74 16057.58 726.99 o -14 1 1 9398.74 9500.37 516.34 o -13 1 1 1288.58 1659.12 174.19 o -12 1 1 2072.13 2231.89 133.33 o -11 1 1 822.58 985.68 143.00 o -10 1 1 15283.10 15407.00 243.81 o -9 1 1 9697.21 9913.38 309.23 o -8 1 1 8862.38 8837.13 176.83 o -7 1 1 20755.05 21564.38 365.89 o -6 1 1 3559.35 4174.37 103.86 o -5 1 1 1077.40 1270.12 45.20 o -4 1 1 174861.63 173145.39 2232.26 o -3 1 1 46894.89 46715.43 448.66 o -2 1 1 4699.59 5241.98 97.18 o -1 1 1 31078.67 31704.05 348.59 o 0 1 1 4217.87 3973.49 71.25 o 1 1 1 84176.20 83167.59 1011.65 o 2 1 1 38640.86 38351.34 942.29 o 3 1 1 4621.10 4878.32 103.73 o 4 1 1 191685.53 191904.38 2945.98 o 5 1 1 1885.39 1939.99 61.63 o 6 1 1 76056.89 73889.98 1177.44 o 7 1 1 48309.65 47368.52 1008.22 o 8 1 1 9540.37 9233.04 289.38 o 9 1 1 18262.73 18108.60 484.83 o 10 1 1 1182.83 1061.12 106.02 o 11 1 1 16373.93 16431.13 512.20 o 12 1 1 1677.77 1476.06 152.64 o 13 1 1 10020.58 9840.26 531.53 o 14 1 1 194.59 198.97 102.21 o 15 1 1 977.17 1108.40 350.63 o 16 1 1 5536.52 5807.25 529.89 o 17 1 1 3228.55 3501.86 1214.70 o 18 1 1 21659.46 23305.34 1547.81 o 19 1 1 1383.50 1341.30 543.76 o -20 2 1 6636.86 7734.24 912.29 o -19 2 1 196.06 283.40 251.28 o -18 2 1 7274.00 7957.33 860.06 o -17 2 1 6027.52 6013.81 454.86 o -16 2 1 704.53 907.03 315.65 o -15 2 1 33814.73 33981.28 1462.84 o -14 2 1 9034.73 8947.37 501.64 o -13 2 1 16101.29 16139.54 616.55 o -12 2 1 18996.39 19099.42 617.50 o -11 2 1 227.80 491.05 138.01 o -10 2 1 4233.10 3948.78 172.51 o -9 2 1 2.72 72.38 76.83 o -8 2 1 10117.21 10191.58 311.25 o -7 2 1 410.59 794.17 117.22 o -6 2 1 5525.28 5830.92 145.72 o -5 2 1 2944.25 2873.44 88.43 o -4 2 1 5491.99 5612.57 112.86 o -3 2 1 66840.77 66758.41 652.23 o -2 2 1 4573.11 4576.50 90.31 o -1 2 1 30795.38 30830.34 295.97 o 0 2 1 51158.76 51950.01 460.84 o 1 2 1 969.15 1018.01 31.16 o 2 2 1 123412.33 123236.46 1818.21 o 3 2 1 44766.31 44958.57 693.70 o 4 2 1 42301.81 45028.11 605.66 o 5 2 1 61892.04 62530.10 810.68 o 6 2 1 18936.69 18179.27 364.47 o 7 2 1 102190.26 102974.90 2025.19 o 8 2 1 69776.16 66648.34 1671.71 o 9 2 1 9990.15 9315.62 368.90 o 10 2 1 76084.64 76323.53 1412.91 o 11 2 1 2360.12 1997.64 157.76 o 12 2 1 25243.96 25624.68 958.13 o 13 2 1 16896.05 17454.34 853.21 o 14 2 1 71.90 104.87 108.65 o 15 2 1 7904.50 8786.05 603.46 o 16 2 1 777.26 903.19 390.53 o 17 2 1 429.79 181.71 248.16 o 18 2 1 0.72 229.69 153.88 o 19 2 1 2274.14 1753.82 756.46 o -20 3 1 5362.23 5642.31 636.97 o -19 3 1 1246.77 1214.75 404.97 o -18 3 1 25213.14 25469.78 1632.90 o -17 3 1 3805.25 3640.51 326.70 o -16 3 1 4630.05 4503.76 302.90 o -15 3 1 4001.87 4025.45 280.57 o -14 3 1 11264.74 11627.21 605.86 o -13 3 1 2328.71 2245.84 148.25 o -12 3 1 12855.96 12916.50 507.91 o -11 3 1 11631.73 11540.91 449.08 o -10 3 1 18585.41 18556.94 492.87 o -9 3 1 9584.51 9597.73 326.20 o -8 3 1 39533.37 39044.44 918.18 o -7 3 1 209345.28 213454.70 2521.57 o -6 3 1 45685.57 45966.39 423.67 o -5 3 1 139822.41 138491.28 1318.94 o -4 3 1 8887.17 8681.64 170.14 o -3 3 1 200.69 234.55 47.63 o -2 3 1 3274.83 3228.19 77.33 o -1 3 1 24399.25 24871.42 464.13 o 0 3 1 56738.11 57803.09 507.53 o 1 3 1 4757.08 4935.13 100.60 o 2 3 1 30607.14 31143.04 538.84 o 3 3 1 31528.70 31278.71 656.88 o 4 3 1 100518.69 96056.85 1726.55 o 5 3 1 35192.01 34163.75 691.96 o 6 3 1 171524.09 174596.55 3202.27 o 7 3 1 6807.28 6007.56 264.84 o 8 3 1 1968.03 2007.43 80.26 o 9 3 1 2709.56 2642.34 115.13 o 10 3 1 56732.55 58450.20 1237.93 o 11 3 1 45.86 61.71 47.76 o 12 3 1 12685.81 12250.09 599.70 o 13 3 1 446.78 446.04 129.21 o 14 3 1 754.97 680.10 194.60 o 15 3 1 15212.51 14706.08 884.50 o 16 3 1 2537.46 2135.29 411.05 o 17 3 1 33550.55 35628.19 2544.72 o 18 3 1 1715.38 1411.47 495.49 o 19 3 1 7361.96 8009.62 720.73 o -20 4 1 5108.62 5160.95 511.05 o -19 4 1 79.35 170.64 177.45 o -18 4 1 759.38 579.93 235.43 o -17 4 1 178.90 315.09 204.43 o -16 4 1 3208.93 3456.99 289.54 o -15 4 1 921.34 800.35 308.04 o -14 4 1 885.63 883.91 199.29 o -13 4 1 15918.97 16157.81 790.34 o -12 4 1 12242.01 12359.90 521.50 o -11 4 1 619.12 550.00 68.42 o -10 4 1 22220.11 22749.48 651.72 o -9 4 1 28078.18 29961.50 748.44 o -8 4 1 24.72 159.14 61.59 o -7 4 1 293.67 430.06 71.09 o -6 4 1 6925.80 6739.10 167.73 o -5 4 1 84478.34 85324.77 1138.22 o -4 4 1 152.76 264.57 63.37 o -3 4 1 65465.27 67475.36 1116.12 o -2 4 1 5362.99 5612.01 147.24 o -1 4 1 432.94 588.39 26.80 o 0 4 1 4477.06 4266.14 88.65 o 1 4 1 11464.12 11608.24 166.48 o 2 4 1 23430.21 21958.38 318.30 o 3 4 1 5213.23 5637.33 126.47 o 4 4 1 28666.36 28673.40 774.93 o 5 4 1 33617.43 34196.58 1096.76 o 6 4 1 15439.31 15180.32 434.03 o 7 4 1 48135.48 51050.80 1529.01 o 8 4 1 89425.34 88609.03 2679.04 o 9 4 1 649.03 636.24 69.80 o 10 4 1 26769.25 26086.51 1127.48 o 11 4 1 913.06 737.39 131.82 o 12 4 1 2880.87 2947.54 234.21 o 13 4 1 62.50 106.64 125.39 o 14 4 1 1088.57 1221.00 219.71 o 15 4 1 7303.10 7776.38 619.83 o 16 4 1 222.32 260.88 165.20 o 17 4 1 113.80 107.08 130.51 o 18 4 1 1104.77 912.52 296.11 o 19 4 1 6969.08 6882.14 717.93 o -19 5 1 641.54 682.15 314.61 o -18 5 1 4801.00 4968.26 570.02 o -17 5 1 11494.36 11027.73 835.16 o -16 5 1 12481.46 13298.97 815.00 o -15 5 1 0.02 77.45 148.48 o -14 5 1 3873.99 4358.90 361.45 o -13 5 1 21882.04 22491.40 1009.53 o -12 5 1 49018.45 50185.04 1667.07 o 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