# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 724.21 _exptl_crystal_F_000 3668.00 _reflns_d_resolution_high 0.8410 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 22.0484 _cell_length_b 9.2372 _cell_length_c 17.1137 _cell_angle_alpha 90.000 _cell_angle_beta 108.123 _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 232263.47 209389.48 13506.88 o 4 0 0 81824.97 84533.95 5471.47 o 6 0 0 234556.55 215781.58 13940.99 o 8 0 0 254.35 415.10 105.18 o 10 0 0 3404.01 2987.11 267.82 o 12 0 0 69552.11 69135.41 5859.14 o 14 0 0 3426.11 4148.29 715.34 o 16 0 0 11665.17 11596.48 1455.41 o 18 0 0 18982.64 20786.23 2431.11 o 20 0 0 17735.84 16670.39 1236.97 o 22 0 0 524.35 986.32 240.73 o 24 0 0 3.44 -81.78 176.26 o 1 1 0 11345.41 12161.28 788.52 o 3 1 0 168679.73 171268.41 11053.63 o 5 1 0 34.28 235.63 59.39 o 7 1 0 27420.39 26932.36 1249.35 o 9 1 0 126415.74 116590.23 6258.00 o 11 1 0 40.19 273.22 64.20 o 13 1 0 379.70 206.40 96.74 o 15 1 0 21631.03 21142.25 1039.97 o 17 1 0 3809.59 3753.32 280.22 o 19 1 0 606.26 854.52 159.33 o 21 1 0 371.50 941.51 208.41 o 23 1 0 1112.07 1055.24 210.59 o 0 2 0 7605.87 8841.15 805.57 o 2 2 0 266247.91 285793.03 17619.52 o 4 2 0 101900.34 100672.90 5240.81 o 6 2 0 3125.48 3144.68 203.31 o 8 2 0 41044.29 38803.23 2057.51 o 10 2 0 19477.01 18050.53 989.67 o 12 2 0 2193.45 2404.43 195.51 o 14 2 0 33605.30 29217.27 1671.30 o 16 2 0 2050.66 1843.77 204.99 o 18 2 0 3588.78 3768.53 351.44 o 20 2 0 5532.97 5477.27 425.75 o 22 2 0 423.63 506.94 161.10 o 24 2 0 1607.26 2089.81 295.68 o 1 3 0 177922.39 159320.97 9843.31 o 3 3 0 78389.59 78458.95 4078.82 o 5 3 0 145129.50 141929.58 7363.08 o 7 3 0 81976.33 79412.63 3626.48 o 9 3 0 36787.48 37792.87 2017.32 o 11 3 0 23449.39 21229.22 1931.39 o 13 3 0 9632.06 10128.32 599.79 o 15 3 0 128.76 217.39 125.69 o 17 3 0 2403.65 2754.61 253.35 o 19 3 0 5.56 -13.29 94.17 o 21 3 0 642.27 558.44 157.58 o 23 3 0 45.25 -2.14 145.22 o 0 4 0 607.62 585.42 135.35 o 2 4 0 6454.92 7904.29 1476.06 o 4 4 0 11544.16 13385.50 941.92 o 6 4 0 118.81 168.00 60.97 o 8 4 0 1935.25 2021.84 140.22 o 10 4 0 37.89 211.06 100.10 o 12 4 0 84.24 78.58 73.48 o 14 4 0 376.48 367.81 147.77 o 16 4 0 319.79 345.41 114.78 o 18 4 0 285.87 112.89 96.40 o 20 4 0 153.48 205.80 126.43 o 22 4 0 0.97 -101.21 116.57 o 1 5 0 169503.19 177780.61 11005.23 o 3 5 0 80383.28 80847.09 9324.93 o 5 5 0 56360.32 56758.71 2995.56 o 7 5 0 56909.13 54448.68 2881.21 o 9 5 0 9725.79 10424.83 611.27 o 11 5 0 33441.92 32715.01 1981.44 o 13 5 0 19383.62 19789.02 1118.40 o 15 5 0 4015.12 4249.24 361.21 o 17 5 0 5883.34 5186.08 395.92 o 19 5 0 26.48 5.88 89.20 o 21 5 0 1104.92 1155.79 211.23 o 0 6 0 13125.33 11971.57 1144.76 o 2 6 0 45014.76 48488.84 5299.80 o 4 6 0 45373.14 41914.66 2225.17 o 6 6 0 33190.82 35151.30 1879.87 o 8 6 0 55214.65 54599.48 2909.49 o 10 6 0 26809.90 26812.29 1482.95 o 12 6 0 964.91 1190.45 218.44 o 14 6 0 4375.24 4922.39 381.77 o 16 6 0 682.21 612.87 172.64 o 18 6 0 1444.19 1126.79 196.47 o 20 6 0 178.21 26.09 115.91 o 1 7 0 3492.31 3562.50 508.78 o 3 7 0 30764.08 31023.14 2549.61 o 5 7 0 310.98 366.14 95.92 o 7 7 0 770.33 697.81 124.42 o 9 7 0 4755.49 4943.09 361.70 o 11 7 0 202.09 162.47 100.24 o 13 7 0 3217.17 3547.40 310.24 o 15 7 0 5187.15 5271.55 413.98 o 17 7 0 625.22 552.35 154.91 o 19 7 0 92.61 -57.88 125.86 o 0 8 0 41456.80 37961.25 3446.77 o 2 8 0 22785.46 22506.55 1488.43 o 4 8 0 33870.02 36499.14 1982.18 o 6 8 0 42262.98 43064.97 2328.69 o 8 8 0 21842.82 21178.25 1199.50 o 10 8 0 15722.58 15987.51 1079.79 o 12 8 0 18719.56 19012.44 1095.78 o 14 8 0 5819.53 5652.96 434.81 o 16 8 0 2271.39 2440.31 308.31 o 1 9 0 2944.73 3158.67 427.02 o 3 9 0 15956.41 15968.96 1107.08 o 5 9 0 3539.77 3654.02 378.21 o 7 9 0 2003.85 2617.14 359.30 o 9 9 0 3544.04 3414.72 363.16 o 11 9 0 840.65 633.71 184.25 o 13 9 0 565.51 717.19 198.05 o 0 10 0 6425.04 6944.58 1221.40 o 2 10 0 8218.84 9114.12 705.43 o 4 10 0 7749.61 8309.74 663.74 o 6 10 0 9543.01 9647.29 753.15 o 8 10 0 8872.49 9038.80 717.12 o 10 10 0 6313.46 5959.15 739.80 o -25 1 1 6675.87 6628.22 524.88 o -23 1 1 18033.27 19996.09 1302.56 o -21 1 1 13881.49 16648.04 1348.06 o -19 1 1 7067.92 6522.90 541.75 o -17 1 1 33307.72 34731.79 1668.92 o -15 1 1 9799.65 10141.44 659.51 o -13 1 1 19677.06 18000.93 999.47 o -11 1 1 71199.43 62791.25 3299.46 o -9 1 1 14661.17 14196.25 678.03 o -7 1 1 10224.88 10260.25 464.82 o -5 1 1 14.68 38.38 67.18 o -3 1 1 24438.62 27169.16 1031.52 o -1 1 1 30689.67 33556.71 2943.97 o 1 1 1 7461.50 8174.84 450.30 o 3 1 1 196699.06 184460.61 9574.52 o 5 1 1 191924.25 175202.97 11321.83 o 7 1 1 5261.00 4658.71 618.26 o 9 1 1 133329.59 139716.06 7277.41 o 11 1 1 87488.70 83617.92 3830.43 o 13 1 1 37189.92 35128.92 1654.37 o 15 1 1 80093.59 89415.21 7328.05 o 17 1 1 40671.42 51313.57 4379.91 o 19 1 1 15347.38 16672.35 1009.84 o 21 1 1 11203.16 11659.44 748.79 o 23 1 1 3614.82 4018.47 380.84 o -24 2 1 4514.46 4807.34 515.94 o -22 2 1 4986.55 5376.18 434.55 o -20 2 1 26805.17 27727.29 1560.68 o -18 2 1 7452.00 7445.45 499.84 o -16 2 1 2179.55 2302.84 221.19 o -14 2 1 29167.45 25980.88 2124.08 o -12 2 1 893.00 800.39 111.38 o -10 2 1 14822.31 13708.75 1291.98 o -8 2 1 39970.43 39279.59 2077.37 o -6 2 1 14206.39 14370.35 676.28 o -4 2 1 1588.82 1794.87 97.98 o -2 2 1 34616.97 38771.19 2012.87 o 0 2 1 97853.28 105455.08 5430.56 o 2 2 1 27864.99 28644.00 1315.58 o 4 2 1 1294.17 919.95 87.70 o 6 2 1 117183.27 121813.86 6348.26 o 8 2 1 106692.25 100914.66 5244.28 o 10 2 1 28082.49 27264.62 1458.23 o 12 2 1 83619.79 71006.59 6427.16 o 14 2 1 24101.53 21983.30 1221.62 o 16 2 1 7006.14 6488.86 651.43 o 18 2 1 30078.08 31354.32 1911.47 o 20 2 1 2809.50 2926.86 335.87 o 22 2 1 3856.84 3672.18 373.38 o 24 2 1 6529.16 5825.21 496.11 o -23 3 1 25.60 -43.39 108.89 o -21 3 1 3374.05 3219.98 515.40 o -19 3 1 6219.00 6017.71 436.83 o -17 3 1 1332.94 1361.83 213.49 o -15 3 1 15073.63 14640.93 926.16 o -13 3 1 19851.80 20066.90 1111.24 o -11 3 1 24093.39 24722.33 1345.96 o -9 3 1 10899.88 10353.21 513.40 o -7 3 1 42340.27 43653.12 1999.48 o -5 3 1 34629.63 37150.80 1964.18 o -3 3 1 7226.64 8335.03 858.02 o -1 3 1 15099.39 14616.59 939.35 o 1 3 1 159781.16 187231.05 20711.35 o 3 3 1 1637.20 1886.30 163.20 o 5 3 1 10908.83 11297.10 623.99 o 7 3 1 63364.80 64640.21 3402.48 o 9 3 1 6418.83 7040.56 423.97 o 11 3 1 7384.75 6582.17 410.32 o 13 3 1 35828.86 34044.79 1838.16 o 15 3 1 13.50 100.91 78.91 o 17 3 1 5762.44 5649.52 412.95 o 19 3 1 12076.06 12102.62 787.67 o 21 3 1 18.49 -93.13 102.46 o 23 3 1 448.42 534.48 189.61 o -22 4 1 22296.64 20763.66 1329.98 o -20 4 1 8705.57 8048.29 530.44 o -18 4 1 28281.14 27556.54 1614.51 o -16 4 1 35679.10 35208.90 1895.31 o -14 4 1 158.11 302.45 106.39 o -12 4 1 13579.43 13245.14 767.03 o -10 4 1 9388.96 9149.92 543.04 o -8 4 1 6276.85 6614.01 346.12 o -6 4 1 26951.28 25802.99 1389.42 o -4 4 1 9656.31 10899.25 727.78 o -2 4 1 73232.56 70504.70 4391.90 o 0 4 1 1125.58 1334.99 137.20 o 2 4 1 81725.90 84057.06 5225.39 o 4 4 1 246110.08 254997.77 13139.59 o 6 4 1 33758.55 34646.97 1849.96 o 8 4 1 77061.73 79964.14 4209.47 o 10 4 1 81515.13 80041.03 4221.46 o 12 4 1 21424.50 19878.02 1101.51 o 14 4 1 49401.64 49597.17 2619.93 o 16 4 1 62201.58 55576.16 4231.69 o 18 4 1 10256.09 9724.69 630.16 o 20 4 1 21812.19 20528.63 1204.54 o 22 4 1 11783.40 13402.45 852.74 o -21 5 1 3005.67 2585.24 279.48 o -19 5 1 5115.31 5082.07 484.37 o -17 5 1 48.13 0.90 87.95 o -15 5 1 8176.81 8437.67 710.08 o -13 5 1 10979.53 12205.69 726.38 o -11 5 1 5776.59 6079.70 397.48 o -9 5 1 765.74 632.93 107.78 o -7 5 1 16.52 419.51 93.24 o -5 5 1 29206.19 29904.51 1605.78 o -3 5 1 7814.55 8518.15 782.74 o -1 5 1 1604.31 2005.04 349.24 o 1 5 1 11893.29 12592.25 937.66 o 3 5 1 290.77 254.66 109.22 o 5 5 1 16145.63 17909.92 987.14 o 7 5 1 45465.81 44771.64 2388.99 o 9 5 1 3770.35 3608.88 398.17 o 11 5 1 16484.27 18358.95 1269.57 o 13 5 1 23052.64 20712.35 1194.81 o 15 5 1 336.39 269.38 104.75 o 17 5 1 8211.40 7319.70 513.35 o 19 5 1 2932.78 2882.72 298.97 o 21 5 1 123.58 -52.93 192.39 o -20 6 1 6170.61 6074.99 711.34 o -18 6 1 3529.43 3004.65 375.09 o -16 6 1 3451.56 3119.69 297.71 o -14 6 1 29451.07 31649.10 1731.26 o -12 6 1 3441.63 3924.16 311.50 o -10 6 1 2742.57 2462.02 223.01 o -8 6 1 6821.90 6562.29 417.20 o -6 6 1 112.38 168.21 97.44 o -4 6 1 4661.63 4979.77 382.64 o -2 6 1 46.43 251.37 93.01 o 0 6 1 5664.90 5417.17 413.94 o 2 6 1 7365.83 6933.99 570.75 o 4 6 1 2938.01 3192.90 238.93 o 6 6 1 38281.12 39401.31 2099.20 o 8 6 1 23152.26 20097.81 1115.80 o 10 6 1 17789.26 18695.11 1188.86 o 12 6 1 40094.81 41965.90 2262.70 o 14 6 1 11202.22 10433.68 725.19 o 16 6 1 4882.87 4718.65 372.84 o 18 6 1 13199.59 14695.83 899.59 o 20 6 1 3350.03 2773.95 353.71 o -19 7 1 8203.68 7092.01 643.72 o -17 7 1 12064.70 13330.10 815.07 o -15 7 1 11948.91 11488.56 715.21 o -13 7 1 7441.35 6745.44 461.37 o -11 7 1 4481.61 4905.09 379.00 o -9 7 1 586.37 541.76 142.04 o -7 7 1 1001.93 1070.90 145.23 o -5 7 1 215.62 249.33 98.36 o -3 7 1 2654.67 3167.59 310.65 o -1 7 1 1966.98 1803.55 218.71 o 1 7 1 2246.23 2136.69 249.50 o 3 7 1 21870.07 22898.41 1350.52 o 5 7 1 22642.05 23111.15 1277.32 o 7 7 1 29323.41 28711.70 1579.52 o 9 7 1 46973.01 49164.89 2826.05 o 11 7 1 36135.69 36320.70 1986.76 o 13 7 1 20466.12 18795.78 1089.06 o 15 7 1 19065.55 20008.91 1142.31 o 17 7 1 10592.32 9936.88 643.24 o -16 8 1 20.66 182.80 168.48 o -14 8 1 22.55 45.92 114.98 o -12 8 1 946.70 934.03 170.95 o -10 8 1 2274.87 1674.95 260.29 o -8 8 1 741.18 870.75 147.04 o -6 8 1 70.85 44.10 102.10 o -4 8 1 73.62 138.92 107.80 o -2 8 1 28.67 41.34 100.11 o 0 8 1 237.11 90.11 250.31 o 2 8 1 42.29 126.69 105.06 o 4 8 1 38.40 145.57 108.54 o 6 8 1 5.97 26.70 81.22 o 8 8 1 86.32 200.92 97.24 o 10 8 1 612.30 473.06 138.55 o 12 8 1 198.64 250.60 117.73 o 14 8 1 228.80 157.65 120.16 o 16 8 1 161.70 95.09 117.97 o -13 9 1 1559.85 1630.91 310.38 o -11 9 1 346.47 342.33 148.76 o -9 9 1 108.52 190.53 116.03 o -7 9 1 1086.40 1238.25 180.29 o -5 9 1 130.67 189.94 120.63 o -3 9 1 2366.96 2113.38 267.11 o -1 9 1 3001.40 3352.36 378.21 o 1 9 1 7127.74 9316.93 697.20 o 3 9 1 14651.87 13847.89 980.80 o 5 9 1 25928.54 27020.64 1802.08 o 7 9 1 15808.26 18131.76 1255.86 o 9 9 1 15700.93 14586.18 2294.13 o 11 9 1 15026.81 15641.49 1120.01 o 13 9 1 11746.26 12875.12 964.54 o -10 10 1 205.83 44.57 197.86 o -8 10 1 36.41 185.90 200.03 o -6 10 1 773.13 369.03 160.58 o -4 10 1 4293.24 4570.50 446.24 o -2 10 1 3771.14 4979.63 1163.78 o 0 10 1 5034.55 4693.79 454.19 o 2 10 1 2848.05 3058.79 357.67 o 4 10 1 1024.53 1611.75 260.28 o 6 10 1 8168.03 8337.64 772.41 o 8 10 1 9023.55 9661.58 761.37 o -24 0 2 9375.18 7905.73 724.22 o -22 0 2 1872.55 1707.26 298.12 o -20 0 2 21722.58 24656.82 4645.34 o -18 0 2 105241.68 109065.31 7168.52 o -16 0 2 7352.76 6943.22 556.18 o -14 0 2 104682.23 96114.62 6273.18 o -12 0 2 83713.96 81413.01 4332.31 o -10 0 2 1821.59 1603.80 166.62 o -8 0 2 245220.23 226703.66 15343.31 o -6 0 2 47297.01 52352.28 2796.65 o -4 0 2 30911.97 32648.04 1745.73 o -2 0 2 311659.78 282722.88 26292.45 o 0 0 2 108471.77 114900.15 7315.40 o 2 0 2 9548.35 10086.37 674.15 o 4 0 2 524482.31 542962.56 34517.59 o 6 0 2 10954.18 12482.05 1623.91 o 8 0 2 19624.36 19592.57 2134.32 o 10 0 2 5915.70 5466.22 441.53 o 12 0 2 5695.43 4962.31 426.20 o 14 0 2 25057.41 21693.48 1500.33 o 16 0 2 56.14 61.45 119.06 o 18 0 2 26127.94 24244.02 1708.28 o 20 0 2 29400.20 28842.87 2740.68 o 22 0 2 3338.35 3781.07 664.79 o -25 1 2 151.48 176.78 157.52 o -23 1 2 5337.23 5933.26 446.89 o -21 1 2 1614.78 1428.62 182.11 o -19 1 2 2992.95 2829.11 240.90 o -17 1 2 34642.77 40677.70 2942.08 o -15 1 2 15370.86 13380.67 764.35 o -13 1 2 7863.00 7344.90 400.53 o -11 1 2 104291.60 107937.68 4068.17 o -9 1 2 19941.94 18772.28 725.71 o -7 1 2 18382.93 18964.25 730.64 o -5 1 2 61221.98 62270.63 2346.47 o -3 1 2 385.19 370.57 37.62 o -1 1 2 11671.22 11783.39 637.71 o 1 1 2 168759.06 150767.14 6832.42 o 3 1 2 29303.69 27395.59 1258.53 o 5 1 2 1757.98 1659.45 103.54 o 7 1 2 127926.80 121566.17 5521.85 o 9 1 2 3047.77 3293.94 216.29 o 11 1 2 4674.64 4577.42 269.98 o 13 1 2 11120.91 12289.34 1253.71 o 15 1 2 3930.68 4986.13 512.60 o 17 1 2 8657.55 10551.53 671.92 o 19 1 2 3.00 -52.23 99.83 o 21 1 2 6894.92 6385.23 484.94 o 23 1 2 692.52 1168.23 216.00 o -24 2 2 2134.24 1945.55 262.73 o -22 2 2 18163.76 17441.46 1033.49 o -20 2 2 12610.49 11477.56 716.60 o -18 2 2 8986.21 8437.55 468.23 o -16 2 2 59014.55 53961.33 3394.38 o -14 2 2 6570.03 6789.25 379.82 o -12 2 2 65308.11 60867.54 2818.82 o -10 2 2 191028.09 191675.25 7193.48 o -8 2 2 40176.47 41863.66 1586.17 o -6 2 2 55494.73 55276.59 2262.94 o -4 2 2 89874.14 92601.19 4181.50 o -2 2 2 3662.58 3335.88 172.70 o 0 2 2 20443.18 23299.67 1071.85 o 2 2 2 159827.56 170196.16 7717.99 o 4 2 2 21.96 235.74 38.39 o 6 2 2 64356.98 58758.18 3082.02 o 8 2 2 28917.89 27403.22 1539.43 o 10 2 2 12178.38 11323.28 960.99 o 12 2 2 1635.39 1888.66 185.24 o 14 2 2 9305.49 7907.07 504.78 o 16 2 2 37455.07 34000.37 2214.11 o 18 2 2 1260.98 1321.96 341.95 o 20 2 2 1945.54 2185.25 277.35 o 22 2 2 10892.40 11805.08 772.57 o -23 3 2 9273.92 9059.45 911.27 o -21 3 2 13356.40 12600.08 1016.47 o -19 3 2 34274.28 31374.34 1714.00 o -17 3 2 17958.49 16909.78 957.39 o -15 3 2 33418.11 31812.83 1734.36 o -13 3 2 85281.33 83214.45 4381.39 o -11 3 2 32580.54 32579.69 1747.53 o -9 3 2 132083.31 142612.08 6499.66 o -7 3 2 135060.84 135363.22 5867.92 o -5 3 2 127340.62 133678.44 6894.54 o -3 3 2 93209.41 95481.05 4921.18 o -1 3 2 80975.59 74833.43 3851.67 o 1 3 2 16914.10 17059.14 801.58 o 3 3 2 27020.24 26562.20 1233.62 o 5 3 2 51129.84 51957.33 2742.47 o 7 3 2 320.33 311.16 71.94 o 9 3 2 1789.80 1615.18 155.39 o 11 3 2 5424.23 4847.12 328.24 o 13 3 2 18594.10 18678.66 1508.49 o 15 3 2 9934.77 8784.21 558.10 o 17 3 2 23957.15 23182.48 1300.59 o 19 3 2 16005.53 18190.36 1087.52 o 21 3 2 7207.61 7623.24 715.09 o 23 3 2 9065.99 9788.90 701.56 o -22 4 2 0.07 105.94 124.04 o -20 4 2 245.41 184.25 175.90 o -18 4 2 1577.55 1401.96 189.59 o -16 4 2 2817.84 3045.44 292.67 o -14 4 2 1305.99 1319.12 164.97 o -12 4 2 35.75 94.42 68.14 o -10 4 2 93.64 166.42 188.61 o -8 4 2 250.60 237.39 55.23 o -6 4 2 100.99 88.08 42.78 o -4 4 2 7640.26 8346.19 597.11 o -2 4 2 2072.08 2576.42 329.95 o 0 4 2 2823.74 2831.59 235.42 o 2 4 2 1.89 94.47 48.05 o 4 4 2 6.80 202.88 198.87 o 6 4 2 408.92 500.03 88.38 o 8 4 2 17551.16 17087.95 953.50 o 10 4 2 2808.68 2568.94 211.09 o 12 4 2 258.40 152.92 93.42 o 14 4 2 1103.75 1179.80 165.15 o 16 4 2 1.43 -77.16 111.20 o 18 4 2 19.94 -12.68 103.63 o 20 4 2 604.17 502.61 170.44 o 22 4 2 664.49 912.71 248.44 o -21 5 2 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