# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' mar4 in C 2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 514.88 _exptl_crystal_F_000 1195.81 _reflns_d_resolution_high 0.7839 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 10.7440 _cell_length_b 14.8470 _cell_length_c 6.7220 _cell_angle_alpha 90.000 _cell_angle_beta 105.510 _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 2.26 33.04 26.47 o 4 0 0 4982.56 4703.09 118.60 o 6 0 0 57371.92 57413.50 510.91 o 8 0 0 21194.96 20790.04 370.28 o 10 0 0 73438.38 71021.72 1236.88 o 12 0 0 33784.44 34013.63 663.76 o 1 1 0 5418.93 5253.39 131.27 o 3 1 0 432.92 467.43 18.26 o 5 1 0 4017.52 3676.24 86.57 o 7 1 0 13.93 0.51 35.09 o 9 1 0 8690.37 8683.43 187.90 o 11 1 0 1055.40 1012.95 80.78 o 13 1 0 18.51 19.08 82.54 o 0 2 0 21943.91 20510.55 176.59 o 2 2 0 2001.38 2232.76 68.21 o 4 2 0 3722.92 3730.86 111.72 o 6 2 0 4510.52 4538.43 151.59 o 8 2 0 2619.78 2789.73 203.48 o 10 2 0 9924.13 9671.60 376.28 o 12 2 0 757.56 763.98 73.45 o 1 3 0 53947.99 54763.70 804.47 o 3 3 0 221436.09 221610.72 883.16 o 5 3 0 173.85 467.93 30.99 o 7 3 0 24670.70 23873.79 649.44 o 9 3 0 6085.44 5488.40 222.19 o 11 3 0 40622.90 39091.22 1794.13 o 13 3 0 16648.21 16543.53 503.54 o 0 4 0 2214.56 2544.37 93.46 o 2 4 0 3448.44 3563.69 93.49 o 4 4 0 894.96 880.95 51.14 o 6 4 0 9571.36 9088.47 244.62 o 8 4 0 4338.81 4263.45 434.10 o 10 4 0 139.69 177.68 107.97 o 12 4 0 116.92 205.46 109.46 o 1 5 0 21254.32 21255.04 403.76 o 3 5 0 45357.71 47621.08 893.60 o 5 5 0 16061.02 16199.34 273.49 o 7 5 0 7041.96 7038.13 216.52 o 9 5 0 1009.64 912.79 54.49 o 11 5 0 10115.19 10013.77 350.09 o 0 6 0 237716.91 243616.16 1137.17 o 2 6 0 7813.07 8814.79 335.30 o 4 6 0 19021.98 19725.08 287.23 o 6 6 0 3965.73 4155.91 211.33 o 8 6 0 13567.18 13510.16 853.13 o 10 6 0 32098.71 32205.62 602.65 o 12 6 0 11427.15 11724.69 408.72 o 1 7 0 3600.89 3487.21 103.73 o 3 7 0 5451.35 5041.72 178.29 o 5 7 0 4477.17 4687.71 200.70 o 7 7 0 238.30 211.29 34.18 o 9 7 0 3093.82 3223.25 318.36 o 11 7 0 3139.92 3052.22 253.47 o 0 8 0 12607.59 12189.81 285.95 o 2 8 0 586.02 712.08 37.24 o 4 8 0 18656.87 19228.76 308.87 o 6 8 0 8848.59 9486.17 900.58 o 8 8 0 265.57 334.82 49.00 o 10 8 0 10163.64 10423.18 439.78 o 1 9 0 20449.09 19643.24 279.10 o 3 9 0 61425.36 61862.00 1285.17 o 5 9 0 3285.51 2989.15 181.77 o 7 9 0 11210.19 10927.35 297.16 o 9 9 0 3448.20 3685.28 185.37 o 11 9 0 15488.50 16546.11 467.22 o 0 10 0 62522.90 62962.10 745.21 o 2 10 0 4704.98 4928.02 158.36 o 4 10 0 3947.70 3713.27 157.72 o 6 10 0 6314.95 6221.07 225.93 o 8 10 0 12291.03 12783.43 566.22 o 10 10 0 1991.96 2190.19 300.24 o 1 11 0 28535.38 27695.30 376.79 o 3 11 0 20.99 108.04 50.57 o 5 11 0 8744.61 8436.18 333.64 o 7 11 0 153.21 157.74 88.51 o 9 11 0 10031.32 10134.61 342.96 o 0 12 0 92189.20 93107.95 1037.40 o 2 12 0 372.69 383.70 107.48 o 4 12 0 408.55 496.18 52.75 o 6 12 0 9151.83 8581.73 284.59 o 8 12 0 611.54 635.29 124.87 o 10 12 0 14254.25 14932.43 444.11 o 1 13 0 11765.22 11640.87 276.34 o 3 13 0 13362.17 13783.52 1032.23 o 5 13 0 3497.15 3401.08 171.78 o 7 13 0 59.97 69.41 81.84 o 9 13 0 717.23 660.49 66.19 o 0 14 0 11545.21 11394.23 411.20 o 2 14 0 2737.51 2872.35 153.46 o 4 14 0 8867.59 8787.10 283.22 o 6 14 0 8590.19 8228.97 392.86 o 8 14 0 1420.04 1527.25 98.92 o 1 15 0 404.49 514.02 45.35 o 3 15 0 10534.72 10508.29 355.67 o 5 15 0 1126.43 1361.79 165.20 o 7 15 0 2907.03 2966.21 165.28 o 0 16 0 29975.07 29765.05 743.00 o 2 16 0 2406.59 2627.22 192.94 o 4 16 0 7158.23 6814.94 279.23 o 6 16 0 107.56 254.06 118.93 o 1 17 0 3061.45 3011.87 165.91 o 3 17 0 1881.41 2197.78 175.71 o 5 17 0 10159.55 9484.13 357.26 o 0 18 0 10478.60 10922.78 491.63 o 2 18 0 210.52 378.44 124.86 o 4 18 0 6.02 -105.82 109.09 o -12 0 1 11050.01 10772.14 362.33 o -10 0 1 9757.25 9076.01 345.59 o -8 0 1 70380.47 67147.55 789.05 o -6 0 1 11486.54 11532.68 223.65 o -4 0 1 88564.33 79955.76 1740.68 o -2 0 1 20.86 108.75 41.88 o 0 0 1 49249.52 45435.30 2073.75 o 2 0 1 24905.11 25100.66 318.83 o 4 0 1 12370.04 10728.10 189.03 o 6 0 1 193252.39 189646.61 3199.99 o 8 0 1 24013.08 23733.80 985.09 o 10 0 1 266.69 381.30 46.90 o 12 0 1 2552.09 2432.84 135.71 o -13 1 1 2135.92 1981.64 103.11 o -11 1 1 1046.20 955.07 50.94 o -9 1 1 554.06 484.38 29.48 o -7 1 1 7963.74 7363.53 138.93 o -5 1 1 297.81 377.19 18.80 o -3 1 1 45189.38 44591.12 620.48 o -1 1 1 172.61 192.09 8.28 o 1 1 1 5684.52 5448.88 66.23 o 3 1 1 1.10 118.65 29.80 o 5 1 1 5002.49 4879.51 104.13 o 7 1 1 7124.77 7338.29 152.20 o 9 1 1 3690.82 3459.22 125.08 o 11 1 1 3953.19 3818.16 140.21 o -12 2 1 57.96 24.10 133.94 o -10 2 1 208.17 212.29 85.92 o -8 2 1 9361.91 9014.98 461.14 o -6 2 1 10378.65 9937.55 211.45 o -4 2 1 35004.24 33234.96 317.56 o -2 2 1 14135.45 13671.43 516.59 o 0 2 1 7227.14 6966.60 160.58 o 2 2 1 3031.43 3382.21 105.58 o 4 2 1 16189.59 16057.29 237.28 o 6 2 1 1557.96 1631.45 201.05 o 8 2 1 17191.69 16426.15 352.10 o 10 2 1 2554.65 2569.93 149.24 o 12 2 1 2806.62 2705.89 156.08 o -13 3 1 1002.06 853.81 146.03 o -11 3 1 7531.52 7149.29 620.06 o -9 3 1 25132.29 23966.53 614.99 o -7 3 1 122496.30 116981.13 2491.54 o -5 3 1 18777.06 17317.58 260.96 o -3 3 1 1943.59 1858.74 168.97 o -1 3 1 14582.23 14383.41 270.08 o 1 3 1 127.16 262.68 22.13 o 3 3 1 140421.13 133574.70 6054.96 o 5 3 1 2094.74 2060.74 132.89 o 7 3 1 48250.13 47312.68 702.96 o 9 3 1 15423.04 15019.34 418.04 o 11 3 1 4151.84 3694.14 201.92 o -12 4 1 18.20 60.85 116.95 o -10 4 1 1750.33 1936.72 112.63 o -8 4 1 4224.69 4191.79 314.59 o -6 4 1 2772.57 3069.21 275.34 o -4 4 1 8869.46 9242.96 413.32 o -2 4 1 22405.28 22327.05 282.38 o 0 4 1 14399.60 13961.69 325.95 o 2 4 1 1714.75 1929.10 77.71 o 4 4 1 260.64 287.42 23.90 o 6 4 1 241.29 336.99 29.91 o 8 4 1 11552.53 11069.02 299.53 o 10 4 1 439.37 536.65 55.63 o 12 4 1 939.70 839.23 83.19 o -13 5 1 4006.54 3609.99 698.84 o -11 5 1 1309.67 1312.60 88.54 o -9 5 1 4160.06 3851.58 181.78 o -7 5 1 9346.73 8859.27 232.97 o -5 5 1 16962.35 16552.38 629.86 o -3 5 1 16229.21 15773.72 775.73 o -1 5 1 574.91 954.37 60.87 o 1 5 1 17230.19 18274.45 600.89 o 3 5 1 45955.71 46001.80 440.97 o 5 5 1 37.61 11.28 64.80 o 7 5 1 20025.46 20810.94 384.42 o 9 5 1 313.89 300.86 42.64 o 11 5 1 6327.95 6904.74 512.11 o -12 6 1 10426.27 10096.21 998.32 o -10 6 1 17476.92 16651.61 845.66 o -8 6 1 30589.78 30295.48 2045.24 o -6 6 1 1218.80 1194.91 66.94 o -4 6 1 101909.28 99168.53 1507.90 o -2 6 1 876.39 1048.01 57.85 o 0 6 1 11470.94 10393.29 162.54 o 2 6 1 818.87 824.06 43.56 o 4 6 1 23644.56 23028.26 541.26 o 6 6 1 75615.01 74366.29 942.28 o 8 6 1 12499.88 12570.65 328.26 o 10 6 1 3191.39 3310.79 182.07 o 12 6 1 394.28 438.68 146.56 o -11 7 1 5284.54 4980.29 275.78 o -9 7 1 171.62 364.53 76.46 o -7 7 1 2438.69 2429.08 228.57 o -5 7 1 12963.97 12851.73 251.34 o -3 7 1 7548.40 7652.91 165.88 o -1 7 1 230.26 287.04 25.29 o 1 7 1 10609.89 11280.62 191.30 o 3 7 1 5616.95 5644.29 288.41 o 5 7 1 5247.23 5335.08 280.32 o 7 7 1 1458.84 1460.28 96.26 o 9 7 1 1801.46 1933.00 112.04 o 11 7 1 2029.29 2281.79 210.31 o -12 8 1 809.14 762.01 145.63 o -10 8 1 166.14 257.67 56.31 o -8 8 1 20888.26 21567.65 1194.38 o -6 8 1 7023.83 7459.93 218.19 o -4 8 1 46750.43 45135.52 1295.19 o -2 8 1 10125.89 10126.77 260.27 o 0 8 1 69.25 62.02 38.29 o 2 8 1 5879.81 5910.38 158.98 o 4 8 1 22478.69 21236.26 340.18 o 6 8 1 6711.28 6820.21 222.91 o 8 8 1 14169.12 14157.78 425.35 o 10 8 1 4396.52 4781.69 783.02 o -11 9 1 1880.35 1965.62 116.71 o -9 9 1 10866.10 10684.27 718.76 o -7 9 1 47938.39 47641.17 2452.40 o -5 9 1 7082.28 6823.54 199.31 o -3 9 1 58.86 234.93 100.56 o -1 9 1 15033.56 14697.27 240.13 o 1 9 1 766.48 874.79 48.39 o 3 9 1 73085.87 73321.27 615.79 o 5 9 1 861.41 960.74 58.12 o 7 9 1 25331.51 25391.27 464.95 o 9 9 1 10937.80 10322.51 332.78 o 11 9 1 2357.19 2311.10 136.63 o -10 10 1 2391.58 2407.15 204.20 o -8 10 1 18446.52 17823.07 842.77 o -6 10 1 5844.84 5658.95 382.61 o -4 10 1 1459.36 1373.75 71.47 o -2 10 1 12554.09 12138.16 400.09 o 0 10 1 13052.93 12421.02 236.76 o 2 10 1 9704.62 9789.00 224.18 o 4 10 1 2410.06 2595.09 128.65 o 6 10 1 21780.94 21918.42 415.16 o 8 10 1 1046.16 1028.94 157.10 o 10 10 1 11.71 132.65 99.17 o -11 11 1 95.98 20.44 99.07 o -9 11 1 2177.29 2122.21 225.15 o -7 11 1 26235.83 25661.22 892.18 o -5 11 1 6242.00 5514.88 251.81 o -3 11 1 32762.30 32680.19 621.66 o -1 11 1 1130.95 1105.73 63.70 o 1 11 1 2163.13 2094.92 181.90 o 3 11 1 12204.69 11948.86 272.66 o 5 11 1 307.78 406.44 86.73 o 7 11 1 33675.63 33521.81 780.85 o 9 11 1 2272.91 2368.27 131.94 o -10 12 1 3245.09 3075.55 209.18 o -8 12 1 11397.79 11276.08 1092.70 o -6 12 1 1369.77 1301.30 163.25 o -4 12 1 18617.14 17863.45 349.70 o -2 12 1 467.41 573.39 36.74 o 0 12 1 12286.53 11874.55 262.34 o 2 12 1 419.32 470.06 38.79 o 4 12 1 2207.38 2129.77 177.92 o 6 12 1 36490.13 35331.22 573.97 o 8 12 1 3032.45 3176.62 163.01 o -9 13 1 2470.80 2465.97 148.39 o -7 13 1 16300.19 16225.16 1051.92 o -5 13 1 14004.62 13859.94 489.80 o -3 13 1 345.68 377.18 40.10 o -1 13 1 66.01 114.29 35.73 o 1 13 1 7102.19 6990.68 223.70 o 3 13 1 18786.61 18228.99 373.67 o 5 13 1 1550.94 1511.41 201.59 o 7 13 1 8846.85 8916.91 310.66 o 9 13 1 2797.72 2647.32 232.09 o -8 14 1 10483.91 10795.36 930.58 o -6 14 1 6416.63 6271.89 332.08 o -4 14 1 25046.54 25128.86 504.86 o -2 14 1 3677.75 3500.63 259.88 o 0 14 1 3082.69 2896.74 201.50 o 2 14 1 3872.28 3961.18 235.56 o 4 14 1 12529.03 12496.98 341.39 o 6 14 1 7527.96 7139.45 294.14 o 8 14 1 13717.49 13752.77 516.56 o -7 15 1 10761.54 10102.84 464.73 o -5 15 1 540.79 666.23 145.62 o -3 15 1 280.71 356.90 82.58 o -1 15 1 1323.44 1318.64 76.08 o 1 15 1 9.59 133.03 75.86 o 3 15 1 12470.80 12255.47 345.34 o 5 15 1 80.96 122.45 88.15 o 7 15 1 2148.68 2089.65 115.83 o -6 16 1 15.53 -65.25 108.60 o -4 16 1 11944.97 11573.02 353.03 o -2 16 1 4980.58 5020.70 229.37 o 0 16 1 1044.34 970.02 62.70 o 2 16 1 3991.77 3573.71 192.55 o 4 16 1 12054.77 12027.54 377.30 o 6 16 1 14115.93 13192.16 428.35 o -5 17 1 2123.17 2128.23 126.91 o -3 17 1 14624.15 14528.36 470.37 o -1 17 1 127.14 56.50 148.96 o 1 17 1 1517.27 1459.06 122.53 o 3 17 1 6463.31 6736.09 286.24 o 5 17 1 165.35 52.78 131.04 o -4 18 1 1471.65 1452.98 88.46 o -2 18 1 19.82 170.06 121.50 o 0 18 1 2687.01 2804.81 145.44 o 2 18 1 141.51 94.08 212.77 o -12 0 2 18625.47 17460.38 1180.95 o -10 0 2 93.80 226.34 49.26 o -8 0 2 64.27 631.00 52.55 o -6 0 2 21625.44 21864.92 440.39 o -4 0 2 34105.36 30276.60 432.98 o -2 0 2 60051.74 60892.70 542.15 o 0 0 2 17120.51 16606.50 265.98 o 2 0 2 12171.09 9477.49 237.85 o 4 0 2 8284.60 8511.12 274.96 o 6 0 2 17603.57 17307.94 451.56 o 8 0 2 1535.39 1612.44 135.59 o 10 0 2 21558.65 21729.01 712.63 o -13 1 2 148.78 238.57 78.00 o -11 1 2 16576.31 15975.24 344.62 o -9 1 2 48.71 19.25 41.14 o -7 1 2 3255.68 3430.30 155.30 o -5 1 2 3116.93 3380.33 216.10 o -3 1 2 2733.65 2394.54 86.94 o -1 1 2 18444.26 17956.84 462.97 o 1 1 2 24396.10 25496.07 254.88 o 3 1 2 29221.64 28132.28 320.23 o 5 1 2 6.14 144.61 61.24 o 7 1 2 1769.93 1832.06 109.07 o 9 1 2 283.00 303.25 76.85 o 11 1 2 8647.64 8963.48 512.21 o -12 2 2 8678.18 8472.77 331.76 o -10 2 2 9719.25 9023.47 641.82 o -8 2 2 10204.55 10920.67 403.76 o -6 2 2 14.18 42.67 72.70 o -4 2 2 2660.84 2604.15 170.18 o -2 2 2 862.21 875.38 67.61 o 0 2 2 88867.41 89398.66 587.00 o 2 2 2 9271.95 9073.42 219.82 o 4 2 2 18565.46 18996.86 387.56 o 6 2 2 6109.83 5853.15 259.41 o 8 2 2 177.70 217.72 103.92 o 10 2 2 11280.05 11167.70 494.22 o -13 3 2 24858.09 24786.53 593.56 o -11 3 2 19053.84 16910.42 1453.16 o -9 3 2 1.43 75.24 53.27 o -7 3 2 6595.96 6682.76 321.30 o -5 3 2 50028.04 50985.22 768.14 o -3 3 2 10664.56 12461.97 296.87 o -1 3 2 265098.00 271515.72 1095.27 o 1 3 2 1802.55 2141.00 103.25 o 3 3 2 31.68 105.10 22.92 o 5 3 2 113.57 197.96 30.42 o 7 3 2 4631.25 4717.61 255.25 o 9 3 2 43187.25 41043.25 869.74 o 11 3 2 10249.63 11484.09 538.75 o -12 4 2 299.14 258.03 130.00 o -10 4 2 5064.38 4421.61 325.08 o -8 4 2 2811.12 3247.13 249.17 o -6 4 2 100.07 225.62 48.21 o -4 4 2 600.27 548.59 50.20 o -2 4 2 4609.44 4840.39 160.91 o 0 4 2 1142.61 890.48 58.52 o 2 4 2 2054.56 2253.20 114.72 o 4 4 2 14457.21 15055.20 345.63 o 6 4 2 1815.93 2038.55 155.78 o 8 4 2 6.28 71.51 68.35 o 10 4 2 0.50 116.56 94.83 o -13 5 2 1642.03 1721.49 108.22 o -11 5 2 23125.87 20954.81 477.53 o -9 5 2 793.64 837.88 54.35 o -7 5 2 22202.69 23578.87 629.20 o -5 5 2 7.57 152.51 76.65 o -3 5 2 21275.10 21477.03 390.27 o -1 5 2 2803.63 2123.06 105.68 o 1 5 2 8237.65 8270.62 213.58 o 3 5 2 89231.82 90247.09 807.69 o 7 5 2 1015.22 1139.87 85.77 o 11 5 2 13411.32 12224.39 549.06 o -12 6 2 11067.38 10860.24 376.72 o -10 6 2 8225.06 8159.16 462.20 o -8 6 2 4138.45 4530.75 302.68 o -6 6 2 34236.16 36807.43 748.24 o -4 6 2 131205.64 136632.64 1179.81 o -2 6 2 19540.62 20140.97 359.79 o 0 6 2 796.60 733.64 58.90 o 2 6 2 64320.83 66032.53 666.64 o 4 6 2 9982.38 10009.88 299.94 o 6 6 2 39614.16 39022.31 672.90 o 8 6 2 1360.96 1296.87 104.35 o 10 6 2 12371.81 11300.94 487.16 o -11 7 2 1169.59 1230.72 76.86 o -9 7 2 673.66 778.27 130.02 o -7 7 2 3735.35 3935.34 276.94 o -5 7 2 6858.66 6775.20 305.89 o -3 7 2 6.08 128.01 80.21 o -1 7 2 7764.73 8489.71 237.60 o 1 7 2 9019.44 9008.00 250.40 o 3 7 2 1294.52 1337.38 97.25 o 5 7 2 394.12 530.70 43.07 o 7 7 2 6807.39 7206.22 330.22 o 9 7 2 1915.99 1799.07 152.99 o 11 7 2 452.36 435.06 84.56 o -12 8 2 15151.13 15091.36 1048.60 o -10 8 2 9373.25 9469.38 312.67 o -8 8 2 17220.84 17046.47 607.41 o -6 8 2 1142.75 1203.60 98.03 o -4 8 2 13663.06 13636.62 392.18 o -2 8 2 1109.40 1127.81 93.29 o 0 8 2 86554.43 86963.26 800.40 o 2 8 2 22664.85 22239.20 421.62 o 4 8 2 27165.82 26468.65 515.62 o 6 8 2 509.15 554.82 56.90 o 8 8 2 1835.14 1842.55 140.73 o 10 8 2 15480.67 15142.92 592.99 o -11 9 2 8418.30 8089.36 1052.66 o -9 9 2 22.48 130.78 151.33 o -7 9 2 8580.15 8854.47 425.92 o -5 9 2 18122.68 18698.56 518.24 o -3 9 2 6327.52 6119.25 251.93 o -1 9 2 100286.69 100442.88 932.51 o 1 9 2 512.93 699.49 57.30 o 3 9 2 2043.80 1932.76 152.63 o 5 9 2 244.18 322.43 44.26 o 7 9 2 985.26 978.57 73.91 o 9 9 2 36250.17 35461.47 854.29 o -10 10 2 247.11 726.47 263.16 o -8 10 2 968.83 1166.29 103.15 o -6 10 2 18.83 324.38 59.27 o -4 10 2 1762.90 1747.88 145.89 o -2 10 2 7799.46 7779.27 289.69 o 0 10 2 315.67 416.10 41.10 o 2 10 2 1369.78 1100.53 87.36 o 4 10 2 1995.20 1917.15 139.17 o 6 10 2 2373.59 2316.18 179.51 o 8 10 2 65.62 51.76 115.37 o -11 11 2 32994.41 31187.71 1856.25 o -9 11 2 634.99 690.14 59.83 o -7 11 2 1667.38 1542.47 107.92 o -5 11 2 26.63 60.45 88.11 o -3 11 2 7995.94 7845.08 323.71 o -1 11 2 60120.23 59969.84 805.22 o 1 11 2 9713.22 9102.01 317.96 o 3 11 2 39316.29 39735.22 686.38 o 5 11 2 818.27 769.07 63.63 o 7 11 2 1.81 32.00 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