# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_solution _shelx_title ' Solution in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 665.43 _exptl_crystal_F_000 1840.00 _reflns_d_resolution_high 0.8470 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 8.5320 _cell_length_b 26.2260 _cell_length_c 13.1320 _cell_angle_alpha 90.000 _cell_angle_beta 96.295 _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 108609.79 100688.02 11169.96 o 3 0 0 118585.10 116571.65 13817.56 o 4 0 0 22633.00 20102.61 4057.27 o 5 0 0 18968.21 13996.99 3312.63 o 7 0 0 4675.22 4908.87 1784.64 o 8 0 0 29421.53 30502.08 7120.00 o 9 0 0 8598.45 9830.05 3332.15 o 2 1 0 12.90 192.59 114.58 o 3 1 0 6530.43 7140.10 1047.58 o 4 1 0 9723.99 10960.82 1451.07 o 5 1 0 15.71 97.38 215.84 o 6 1 0 20404.55 18648.85 3065.23 o 7 1 0 787.46 839.05 604.91 o 9 1 0 2259.79 2125.20 1146.82 o 2 2 0 73054.57 71441.61 4523.64 o 3 2 0 89897.19 90529.91 6910.53 o 4 2 0 4067.19 4499.69 700.89 o 5 2 0 291.16 141.51 177.98 o 6 2 0 646.66 1082.89 715.17 o 7 2 0 991.83 920.09 380.42 o 8 2 0 5392.12 5870.09 1497.05 o 9 2 0 9059.82 9991.20 2324.00 o 1 3 0 75984.32 67807.45 3475.39 o 2 3 0 25009.82 24044.53 1743.48 o 3 3 0 29416.36 27026.67 3533.68 o 4 3 0 27760.19 25508.73 2528.82 o 5 3 0 1580.78 1460.23 345.79 o 6 3 0 41725.99 38325.42 5177.50 o 7 3 0 17.99 79.28 151.83 o 8 3 0 2753.54 2952.39 980.34 o 9 3 0 2341.33 2243.34 1202.42 o 1 4 0 62964.32 57817.29 3683.73 o 2 4 0 3811.44 3630.38 468.75 o 3 4 0 12054.71 11335.89 1067.49 o 4 4 0 12080.55 11885.54 1467.91 o 5 4 0 3465.86 3417.63 643.88 o 6 4 0 371.94 899.81 713.09 o 7 4 0 6923.07 8246.87 1829.99 o 8 4 0 185.35 264.86 241.46 o 1 5 0 15037.08 14569.17 1830.60 o 2 5 0 27173.63 26612.76 2371.17 o 3 5 0 124289.48 119538.95 7635.16 o 4 5 0 33082.40 30280.37 3006.36 o 5 5 0 27712.41 26242.10 2809.74 o 6 5 0 2993.46 2915.95 628.16 o 7 5 0 4386.40 4921.37 1341.77 o 8 5 0 250.85 80.18 274.54 o 9 5 0 299.52 429.47 508.06 o 0 6 0 3501.76 3762.91 1111.61 o 1 6 0 26923.43 25357.83 2891.88 o 2 6 0 3798.64 3043.40 689.38 o 3 6 0 7275.31 7115.00 1004.78 o 4 6 0 436.76 514.83 197.18 o 5 6 0 633.21 637.70 231.05 o 6 6 0 18.61 132.47 102.78 o 7 6 0 498.68 326.46 309.38 o 8 6 0 1358.17 1590.89 896.49 o 1 7 0 106210.42 96141.77 7788.33 o 2 7 0 23596.08 21669.23 2715.84 o 3 7 0 76884.58 74462.35 6792.79 o 4 7 0 30621.26 29558.04 2923.91 o 5 7 0 7602.92 7744.31 1232.97 o 6 7 0 6893.84 7515.95 1247.04 o 7 7 0 1423.06 1298.17 729.46 o 8 7 0 1468.88 1506.46 911.13 o 0 8 0 7483.08 8465.57 1776.77 o 1 8 0 145844.83 131395.14 10248.15 o 2 8 0 38202.77 34182.57 3829.20 o 3 8 0 80645.41 77331.91 7247.11 o 4 8 0 3258.00 2888.82 957.99 o 5 8 0 3334.96 3433.50 803.36 o 6 8 0 5784.67 5613.65 1256.11 o 7 8 0 258.62 362.32 483.64 o 8 8 0 2577.23 2819.59 1505.96 o 1 9 0 133842.55 120462.96 9579.35 o 2 9 0 7.68 10.63 190.58 o 3 9 0 520.82 400.06 298.29 o 4 9 0 11608.38 10460.05 1816.90 o 5 9 0 17402.78 16870.59 2561.00 o 6 9 0 6594.33 6733.43 1403.47 o 7 9 0 700.42 744.46 337.57 o 0 10 0 361025.19 270227.94 22462.40 o 1 10 0 63344.36 61687.50 6166.08 o 2 10 0 65635.89 62764.61 6287.05 o 3 10 0 55047.26 49922.34 5436.37 o 4 10 0 7870.98 7314.86 1421.97 o 5 10 0 9619.54 9384.34 1644.85 o 6 10 0 200.36 333.71 247.01 o 7 10 0 847.87 1098.32 708.98 o 8 10 0 19313.77 20350.36 5267.15 o 1 11 0 16041.99 14363.80 3200.44 o 3 11 0 24726.81 21069.30 2949.50 o 4 11 0 728.40 826.88 345.19 o 5 11 0 7559.26 7504.55 1370.56 o 6 11 0 10753.76 10612.52 2013.06 o 7 11 0 577.62 529.83 351.10 o 8 11 0 870.45 249.48 435.88 o 0 12 0 262790.47 226381.19 20438.14 o 1 12 0 5574.21 5587.35 1134.05 o 2 12 0 40544.70 37060.80 4442.13 o 3 12 0 29080.54 27434.79 3676.38 o 4 12 0 9431.77 8806.81 1665.08 o 5 12 0 8892.12 8758.50 1690.84 o 7 12 0 4116.65 4055.32 1048.74 o 8 12 0 13569.08 14622.10 4174.44 o 1 13 0 18306.20 16411.52 2431.68 o 2 13 0 41575.09 40380.53 4755.99 o 3 13 0 9801.32 8812.76 1657.07 o 4 13 0 5441.85 5154.71 1154.93 o 5 13 0 1764.35 1625.88 502.80 o 6 13 0 53808.99 54743.35 6808.91 o 7 13 0 1463.02 1301.94 488.83 o 8 13 0 6566.73 8136.55 3110.13 o 0 14 0 15821.32 15109.04 2942.95 o 1 14 0 6713.04 5782.41 1177.50 o 2 14 0 6436.97 6248.64 1284.85 o 3 14 0 32819.21 28054.87 3851.89 o 4 14 0 9275.50 8826.70 1723.56 o 5 14 0 1084.41 1110.76 414.36 o 6 14 0 910.62 1640.41 879.36 o 8 14 0 386.22 494.26 514.81 o 1 15 0 17401.76 15424.83 2383.62 o 2 15 0 391.48 383.77 202.61 o 3 15 0 26673.70 24367.68 3579.60 o 4 15 0 23456.33 21793.96 3323.91 o 5 15 0 8020.46 7840.69 1680.22 o 6 15 0 17214.71 17090.69 2997.91 o 7 15 0 25.59 246.19 248.00 o 0 16 0 31407.95 28445.38 5711.29 o 1 16 0 923.58 1078.22 438.30 o 2 16 0 3069.38 3182.04 859.64 o 3 16 0 1451.02 1539.16 522.52 o 4 16 0 10310.33 10157.72 1996.51 o 5 16 0 11.93 141.30 160.83 o 6 16 0 480.15 420.71 364.28 o 7 16 0 1323.86 1146.00 719.17 o 1 17 0 19512.01 18586.13 3031.56 o 2 17 0 52019.46 51772.94 6459.26 o 3 17 0 43931.34 40411.71 5380.06 o 4 17 0 22703.89 21793.31 3457.98 o 5 17 0 6580.65 6300.42 1439.54 o 6 17 0 363.11 480.10 365.39 o 7 17 0 267.95 381.70 286.76 o 8 17 0 193.36 243.15 338.55 o 0 18 0 14426.08 12905.70 3386.01 o 1 18 0 17531.34 16321.96 2805.44 o 2 18 0 3080.07 2947.56 870.64 o 3 18 0 31796.51 29887.44 4358.59 o 4 18 0 5347.93 5005.08 1230.90 o 5 18 0 380.63 468.10 262.23 o 6 18 0 5824.72 5632.61 1427.81 o 7 18 0 41.79 304.53 247.96 o 1 19 0 43049.46 43756.14 5881.14 o 2 19 0 33343.61 34035.87 4950.18 o 3 19 0 539.06 489.52 258.43 o 4 19 0 10462.22 10009.82 2048.90 o 5 19 0 2877.96 2804.64 865.83 o 6 19 0 64.64 18.78 268.10 o 7 19 0 1172.92 1319.59 596.33 o 0 20 0 45748.39 47212.99 8955.14 o 1 20 0 28585.77 28965.18 4353.49 o 2 20 0 25954.52 26267.01 4111.04 o 3 20 0 24089.25 21911.69 3634.78 o 4 20 0 3216.80 3231.51 955.15 o 5 20 0 1115.82 936.82 431.44 o 6 20 0 4035.30 4294.22 1239.77 o 7 20 0 1122.35 1306.60 778.66 o 1 21 0 22009.14 21688.35 3560.88 o 2 21 0 1818.29 2165.50 756.39 o 3 21 0 19957.69 20064.35 3505.76 o 4 21 0 446.99 455.07 313.41 o 5 21 0 19996.26 21293.19 3689.08 o 6 21 0 234.01 368.08 298.95 o 0 22 0 64189.07 67852.73 11881.08 o 1 22 0 135.60 529.85 353.03 o 2 22 0 18100.36 19414.49 3344.50 o 3 22 0 2011.43 2139.40 733.98 o 4 22 0 667.74 943.26 444.64 o 5 22 0 7580.57 7841.38 1818.87 o 6 22 0 342.78 307.08 266.47 o 1 23 0 110.63 375.24 295.82 o 2 23 0 9165.92 10575.92 2232.02 o 3 23 0 12901.96 13442.66 2647.74 o 4 23 0 811.26 726.32 373.75 o 5 23 0 5061.19 5293.97 1461.42 o 6 23 0 15666.51 17955.38 4933.28 o 0 24 0 13091.42 13488.95 3720.75 o 1 24 0 36.09 155.67 227.25 o 2 24 0 6790.32 7375.35 1780.33 o 3 24 0 1617.50 1870.28 689.73 o 4 24 0 90.23 52.48 254.99 o 5 24 0 6791.49 7081.32 1800.39 o 1 25 0 17795.06 19270.88 3598.46 o 2 25 0 3985.10 4462.70 1298.24 o 3 25 0 5788.92 5352.01 1420.84 o 4 25 0 3167.34 3335.28 1066.99 o 5 25 0 764.95 669.11 367.44 o 0 26 0 5120.38 5731.04 2103.61 o 1 26 0 373.89 711.97 564.02 o 2 26 0 240.04 2.92 271.56 o 3 26 0 4912.07 5294.13 1522.04 o 4 26 0 6857.01 7382.91 1868.53 o 1 27 0 12991.07 15325.00 3125.77 o 2 27 0 10161.56 11389.45 2575.91 o 3 27 0 9710.02 11048.83 2463.56 o 4 27 0 5262.57 6338.16 2334.00 o 0 28 0 10981.30 12905.70 3994.19 o -8 1 1 3846.19 4380.62 1823.68 o -7 1 1 39308.90 35594.29 5093.40 o -6 1 1 17.96 108.83 138.45 o -5 1 1 13199.05 12640.96 2257.59 o -4 1 1 1316.61 1348.69 428.22 o -3 1 1 1048.59 3259.11 14996.19 o -2 1 1 32206.87 33704.91 3002.54 o 2 1 1 71378.16 78014.50 4512.94 o 3 1 1 72.14 285.66 93.22 o 4 1 1 37078.91 37507.48 2635.21 o 5 1 1 8598.69 7815.92 1570.13 o 6 1 1 34270.38 29739.80 4353.79 o 7 1 1 2521.51 2377.70 766.70 o 8 1 1 13186.10 13535.63 2673.57 o 9 1 1 14.46 151.82 270.14 o -8 2 1 14135.40 14774.06 4152.18 o -7 2 1 25393.07 23436.10 3927.35 o -6 2 1 2357.92 2517.42 739.22 o -5 2 1 4153.55 4030.63 1056.35 o -4 2 1 72.07 75.31 137.90 o -3 2 1 35286.58 34741.41 2803.40 o -2 2 1 1838.21 1813.39 644.12 o -1 2 1 13813.79 15092.23 1308.33 o 1 2 1 7399.91 7939.80 736.89 o 2 2 1 41712.95 44556.50 4118.66 o 4 2 1 5219.07 4910.14 851.71 o 5 2 1 75872.79 75004.05 5890.32 o 6 2 1 5177.80 4716.58 922.26 o 7 2 1 7487.33 7143.63 2208.54 o -7 3 1 4331.70 5244.86 1918.55 o -6 3 1 25902.74 25594.46 3890.62 o -5 3 1 14030.86 12488.62 2199.26 o -4 3 1 8010.16 7526.66 1065.43 o -3 3 1 7216.11 6769.30 1133.04 o -2 3 1 41620.55 42248.38 2903.45 o 1 3 1 37622.07 37010.71 2363.07 o 2 3 1 168315.38 148292.89 6869.31 o 3 3 1 31137.34 32398.79 2795.08 o 4 3 1 50424.87 52039.03 3354.78 o 5 3 1 4194.09 3987.65 880.82 o 6 3 1 241.11 288.94 150.03 o 7 3 1 8890.45 8301.94 1859.60 o 8 3 1 2486.09 2778.01 1301.11 o 9 3 1 3637.43 3794.84 1146.97 o -8 4 1 7511.10 7740.97 2657.89 o -7 4 1 4118.91 4159.91 1688.08 o -6 4 1 32619.27 32761.49 3802.03 o -5 4 1 838.58 1274.55 746.30 o -4 4 1 46002.16 42340.51 4474.47 o -3 4 1 5789.89 5770.72 724.59 o -2 4 1 1762.27 1559.67 305.37 o -1 4 1 624.79 712.27 185.10 o 0 4 1 20608.57 20550.29 2276.84 o 1 4 1 6971.51 6885.91 817.25 o 2 4 1 224954.59 173437.31 9450.37 o 3 4 1 112866.63 113901.95 7173.75 o 4 4 1 32713.49 30331.14 2896.15 o 5 4 1 137052.63 121603.86 8656.58 o 6 4 1 20998.87 19015.76 2292.94 o 7 4 1 3687.19 3189.73 1389.39 o 8 4 1 15956.08 17098.58 3198.23 o -8 5 1 141.41 135.53 254.74 o -6 5 1 3770.23 4114.81 1633.93 o -5 5 1 5308.57 5221.50 1025.61 o -4 5 1 1229.08 1159.38 375.49 o -3 5 1 3866.46 3749.99 590.36 o -2 5 1 15176.92 14701.83 1911.13 o -1 5 1 18468.19 16692.37 2195.58 o 0 5 1 348.74 433.44 265.82 o 1 5 1 5484.34 5609.26 711.40 o 2 5 1 5875.63 5574.65 809.18 o 3 5 1 13365.94 12902.01 1488.53 o 4 5 1 5793.50 5559.57 847.83 o 5 5 1 7926.54 7368.80 1380.34 o 6 5 1 5510.43 5085.78 912.35 o 7 5 1 7025.31 7120.00 1626.52 o 8 5 1 63.87 411.61 489.62 o 9 5 1 538.17 734.25 633.22 o -8 6 1 1237.46 1203.52 707.52 o -6 6 1 37892.22 36740.70 4417.30 o -5 6 1 4989.68 4598.90 1011.31 o -4 6 1 82918.48 78431.00 7036.11 o -3 6 1 10436.16 9911.75 1540.17 o -2 6 1 1246.23 1261.60 353.45 o -1 6 1 61827.05 60804.15 5378.75 o 0 6 1 35930.67 32102.83 3437.32 o 1 6 1 806.96 839.34 213.29 o 2 6 1 158668.16 146632.08 8582.83 o 3 6 1 201405.19 180609.02 10700.04 o 4 6 1 123867.84 124042.47 8456.96 o 5 6 1 72584.27 71602.90 5817.53 o 6 6 1 19303.38 19437.39 2415.97 o 7 6 1 4563.22 4475.22 1203.59 o 8 6 1 21543.79 24375.23 4210.05 o 9 6 1 1352.97 1640.41 971.43 o -8 7 1 116.71 9104.64 2975.76 o -7 7 1 3461.53 3738.19 1469.04 o -6 7 1 14221.32 14101.51 2282.00 o -5 7 1 17614.13 17399.88 2634.40 o -4 7 1 9392.42 8670.02 1432.46 o -3 7 1 24404.43 22247.65 2848.75 o -2 7 1 48868.48 46525.25 4706.28 o -1 7 1 82654.90 77243.63 6747.03 o 0 7 1 15316.37 13322.47 1859.94 o 1 7 1 14422.89 11835.91 1565.95 o 2 7 1 95323.23 96745.16 6422.51 o 3 7 1 4498.53 4243.23 695.23 o 4 7 1 8215.19 7904.35 1401.72 o 5 7 1 10500.89 10968.58 1756.83 o 6 7 1 4405.54 4165.43 821.92 o 7 7 1 66.83 138.97 147.88 o 8 7 1 5444.53 6151.15 1541.87 o -8 8 1 9643.97 10249.37 3277.73 o -7 8 1 177.11 110.58 308.37 o -6 8 1 3492.10 3274.27 1063.67 o -5 8 1 81.08 250.58 180.26 o -4 8 1 2774.97 3006.86 714.48 o -3 8 1 4194.50 4015.03 888.28 o 0 8 1 57350.50 57234.89 5603.82 o 1 8 1 6444.07 5848.90 1147.37 o 2 8 1 41247.70 37493.34 4122.98 o 3 8 1 37390.77 35422.41 3287.05 o 4 8 1 2810.12 2838.45 567.37 o 5 8 1 49304.41 49130.60 4554.86 o 6 8 1 4912.26 4545.41 904.77 o 7 8 1 5493.99 5621.73 1431.07 o 8 8 1 287.51 182.78 205.82 o -8 9 1 810.80 857.00 687.84 o -7 9 1 12039.42 12625.37 2256.59 o -6 9 1 17531.64 16985.58 2727.55 o -5 9 1 3837.92 3739.44 916.34 o -4 9 1 5964.73 5621.12 1116.27 o -3 9 1 6555.10 6340.40 1189.63 o -2 9 1 38534.17 37370.74 4175.45 o -1 9 1 80665.27 77234.99 7167.70 o 0 9 1 27618.02 27159.13 3313.44 o 1 9 1 56523.91 54130.57 5372.26 o 2 9 1 86645.70 82054.01 7575.81 o 3 9 1 289.54 153.87 146.63 o 4 9 1 22459.43 22088.42 2436.04 o 5 9 1 1881.98 1911.92 465.20 o 6 9 1 1326.50 1191.51 359.72 o 7 9 1 48.85 9.36 104.65 o 8 9 1 12296.08 13839.09 4041.14 o -8 10 1 11090.64 13041.21 3840.43 o -7 10 1 1200.61 315.80 487.39 o -6 10 1 1541.24 1431.91 510.31 o -5 10 1 141.84 199.06 133.67 o -4 10 1 21696.82 19734.56 2826.32 o -3 10 1 130.63 361.62 252.52 o -2 10 1 4009.13 3778.20 837.53 o -1 10 1 5571.82 4986.57 1518.17 o 0 10 1 61901.93 60593.09 6139.54 o 1 10 1 2423.87 2364.68 878.10 o 2 10 1 5281.29 4569.49 956.62 o 3 10 1 97.95 152.28 145.30 o 4 10 1 25191.00 24783.78 2697.54 o 5 10 1 9766.37 9930.85 1447.34 o 6 10 1 337.67 383.24 293.20 o 7 10 1 898.82 956.19 430.31 o 8 10 1 2900.24 18572.63 7463.79 o -7 11 1 44814.09 46558.45 5971.29 o -6 11 1 400.56 435.87 314.19 o -5 11 1 5862.44 5948.00 1252.28 o -4 11 1 97.41 408.30 220.85 o -3 11 1 229.54 342.94 192.14 o -2 11 1 1619.81 1457.24 480.63 o -1 11 1 177950.27 165251.42 13299.02 o 0 11 1 4207.98 3789.86 883.89 o 1 11 1 139833.59 130911.73 10866.99 o 2 11 1 16727.74 14691.85 2233.54 o 3 11 1 693.66 641.46 264.10 o 4 11 1 43327.00 44853.41 5331.18 o 5 11 1 10646.92 10649.37 1877.23 o 6 11 1 38315.81 38355.34 5109.37 o 7 11 1 2356.43 2237.00 721.39 o 8 11 1 8184.97 10046.06 3283.39 o -8 12 1 191.67 753.95 660.32 o -6 12 1 4203.27 4075.78 1089.66 o -5 12 1 3316.16 2951.38 798.28 o -4 12 1 7080.99 6621.38 1350.13 o -3 12 1 35419.97 31996.79 4075.22 o -2 12 1 1281.53 1211.98 432.16 o -1 12 1 3757.24 2722.31 1162.74 o 0 12 1 1796.20 2347.52 661.77 o 1 12 1 18796.91 15833.01 3587.35 o 2 12 1 9242.92 7851.18 1340.42 o 3 12 1 256.64 493.83 269.57 o 4 12 1 1763.17 1567.11 549.73 o 5 12 1 26100.01 24854.69 3637.59 o 6 12 1 4073.47 4138.83 1103.56 o 7 12 1 6853.11 6702.35 1540.56 o -8 13 1 1037.29 811.59 743.20 o -7 13 1 15673.30 16991.71 3039.37 o -5 13 1 908.77 954.45 378.98 o -4 13 1 57.69 147.84 137.14 o -3 13 1 1766.52 1785.46 869.84 o -2 13 1 11609.22 10415.67 1837.95 o -1 13 1 58527.67 53477.04 5971.10 o 0 13 1 200.91 347.12 290.12 o 1 13 1 106143.46 99661.40 9199.36 o 2 13 1 37876.92 32169.73 3797.02 o 3 13 1 18769.74 18279.56 2816.62 o 4 13 1 40543.29 37417.79 4846.22 o 5 13 1 854.45 362.32 386.59 o 6 13 1 23132.41 22079.40 3570.72 o 7 13 1 1726.00 1642.75 606.64 o 8 13 1 1170.91 1103.96 702.33 o -8 14 1 7436.36 8741.44 3023.06 o -7 14 1 26600.75 28503.94 4388.11 o -6 14 1 13235.67 12750.62 2389.84 o -5 14 1 7826.15 7539.35 1567.62 o -4 14 1 20052.82 18471.71 2896.15 o -3 14 1 32311.86 28228.01 3920.19 o -2 14 1 31333.87 29990.98 4023.97 o -1 14 1 920.50 792.34 462.85 o 0 14 1 45663.36 41390.27 5088.22 o 1 14 1 2672.81 2253.41 1044.77 o 2 14 1 69257.04 62943.61 6880.28 o 3 14 1 7238.96 6095.04 1324.18 o 4 14 1 82.23 321.49 384.72 o 5 14 1 96699.86 96846.84 10039.15 o 6 14 1 3418.13 3386.20 1115.53 o 7 14 1 15555.29 15288.80 2839.39 o 8 14 1 55.00 120.17 267.61 o -7 15 1 25.55 1413.13 893.64 o -6 15 1 14632.41 14742.42 2715.48 o -5 15 1 7651.98 7230.14 1540.89 o -4 15 1 430.37 652.06 385.70 o -3 15 1 68.44 776.10 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