# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' magic19 in P -1 C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 720.18 _exptl_crystal_F_000 1208.00 _reflns_d_resolution_high 0.7115 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 10.5760 _cell_length_b 10.2140 _cell_length_c 7.4870 _cell_angle_alpha 90.000 _cell_angle_beta 130.680 _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 18916.59 19818.08 186.74 o 4 0 0 139171.41 148304.61 1010.71 o 6 0 0 107261.67 108355.12 909.61 o 8 0 0 6162.39 5568.13 94.19 o 10 0 0 67043.24 67478.26 869.22 o 1 1 0 21018.46 26174.75 1728.95 o 3 1 0 164896.92 205128.41 16294.40 o 5 1 0 138526.16 159612.42 9585.04 o 7 1 0 52355.99 53763.73 1499.47 o 9 1 0 41.07 90.40 52.59 o 11 1 0 3729.63 3350.86 716.01 o 0 2 0 87034.20 105787.74 667.59 o 2 2 0 449823.47 638792.31 28273.50 o 4 2 0 18757.61 19661.55 1019.65 o 6 2 0 811.61 716.86 15.72 o 8 2 0 104329.25 117687.68 931.47 o 10 2 0 6564.79 6469.02 329.51 o 1 3 0 86784.69 101601.66 6220.34 o 3 3 0 80917.24 94183.77 1253.51 o 5 3 0 203569.61 251033.11 1372.74 o 7 3 0 19053.25 19892.62 654.17 o 9 3 0 6024.31 5728.31 109.49 o 11 3 0 9141.13 8667.37 157.42 o 0 4 0 342388.44 465975.09 2649.21 o 2 4 0 21567.88 23269.76 1249.90 o 4 4 0 53799.78 59086.70 420.82 o 6 4 0 58648.73 62791.61 2055.62 o 8 4 0 10893.99 10854.75 300.44 o 10 4 0 44027.12 48850.92 4227.44 o 1 5 0 2690.04 2660.15 102.39 o 3 5 0 238616.69 283652.53 11850.27 o 5 5 0 25607.39 26698.87 604.59 o 7 5 0 64845.23 72006.67 5087.62 o 9 5 0 1403.47 1290.60 50.33 o 0 6 0 52182.10 56285.66 550.89 o 2 6 0 178000.31 202135.23 8270.41 o 4 6 0 163.98 212.15 14.05 o 6 6 0 438.75 427.47 84.47 o 8 6 0 53225.90 59554.25 6001.15 o 10 6 0 8699.89 8832.22 627.94 o 1 7 0 76514.51 80124.57 1757.73 o 3 7 0 12447.96 12167.19 382.79 o 5 7 0 126595.32 147097.95 4636.00 o 7 7 0 2074.21 2038.14 35.88 o 9 7 0 7007.69 7460.34 886.18 o 0 8 0 131251.86 142272.47 1266.91 o 2 8 0 29766.17 30360.11 790.69 o 4 8 0 12925.27 12567.53 227.49 o 6 8 0 15343.43 15442.01 223.65 o 8 8 0 14123.98 14328.24 1454.92 o 1 9 0 783.91 730.32 21.92 o 3 9 0 106383.25 115674.80 2118.43 o 5 9 0 14713.66 14963.91 199.05 o 7 9 0 40142.06 43800.45 472.53 o 0 10 0 60188.55 62290.79 732.88 o 2 10 0 31636.12 32128.59 331.62 o 4 10 0 1763.33 1701.01 36.81 o 6 10 0 5192.50 5013.52 112.59 o 8 10 0 14690.16 15464.07 625.43 o 1 11 0 29103.80 27575.17 460.13 o 3 11 0 5789.27 5647.03 189.12 o 5 11 0 65033.26 70876.88 683.72 o 7 11 0 1707.54 1847.73 70.00 o 0 12 0 33841.89 34858.43 542.48 o 2 12 0 27516.85 27782.35 696.75 o 4 12 0 531.95 517.88 25.22 o 6 12 0 2144.31 1994.67 45.68 o 1 13 0 362.86 340.09 23.83 o 3 13 0 37143.48 37928.35 448.32 o 0 14 0 28943.28 28782.04 521.00 o 2 14 0 8536.78 8190.50 167.50 o -11 1 1 3659.28 3670.08 45.32 o -9 1 1 8040.98 7690.65 111.17 o -7 1 1 19626.19 18173.14 140.56 o -5 1 1 23462.37 22366.99 482.86 o -3 1 1 36162.52 34570.50 1875.18 o -1 1 1 49920.81 50261.73 7368.70 o 1 1 1 37476.75 36268.15 1058.50 o 3 1 1 27949.26 26347.03 1839.80 o 5 1 1 9015.51 8458.70 497.29 o 7 1 1 8791.91 9221.89 1750.84 o 9 1 1 3252.31 3463.13 769.91 o -12 2 1 31.52 49.64 18.63 o -10 2 1 101.88 123.41 41.49 o -8 2 1 56.24 57.85 10.76 o -6 2 1 2131.50 1946.08 36.35 o -4 2 1 6306.04 5996.36 251.14 o -2 2 1 2725.30 2561.65 259.14 o 0 2 1 1817.41 2037.40 331.40 o 2 2 1 1318.91 1081.49 141.75 o 4 2 1 1463.47 1308.76 53.86 o 6 2 1 138.04 182.23 55.01 o 8 2 1 887.18 901.94 24.66 o 10 2 1 143.58 223.33 45.92 o -11 3 1 3296.11 3239.95 150.16 o -9 3 1 4452.50 4194.05 47.64 o -7 3 1 8057.41 8158.11 94.75 o -5 3 1 21212.60 21193.79 169.20 o -3 3 1 25301.33 25944.21 1277.12 o -1 3 1 36993.11 40265.54 327.74 o 1 3 1 13122.47 13735.66 1138.77 o 3 3 1 27066.23 29177.75 3304.18 o 5 3 1 20048.77 21512.19 3147.24 o 7 3 1 6178.32 6459.94 547.20 o 9 3 1 3787.11 4220.96 544.04 o -10 4 1 956.59 1068.21 43.37 o -8 4 1 1477.50 1477.33 43.62 o -6 4 1 2276.80 2282.68 133.60 o -4 4 1 9169.36 8852.09 336.56 o -2 4 1 9379.04 9053.48 248.06 o 0 4 1 382.28 423.23 14.93 o 2 4 1 6335.60 6223.73 638.39 o 4 4 1 2352.24 2302.68 198.38 o 6 4 1 2146.58 2062.86 188.28 o 8 4 1 589.71 707.52 103.23 o -11 5 1 1675.86 1611.72 70.54 o -9 5 1 5870.26 5983.04 108.97 o -7 5 1 7892.94 7594.32 206.07 o -5 5 1 13449.58 13811.25 429.10 o -3 5 1 21948.62 23210.70 899.63 o -1 5 1 14294.58 15305.64 172.11 o 1 5 1 39588.30 41944.49 4783.52 o 3 5 1 9880.52 10511.80 911.22 o 5 5 1 10648.16 10916.98 1334.08 o 7 5 1 5262.03 5580.22 718.18 o 9 5 1 2583.60 2904.67 429.19 o -10 6 1 1764.70 2042.06 186.60 o -8 6 1 3838.37 3868.58 69.80 o -6 6 1 6441.74 6309.48 265.64 o -4 6 1 10915.19 10276.14 388.64 o -2 6 1 9588.93 9612.21 260.89 o 0 6 1 12678.51 12115.51 448.31 o 2 6 1 6347.53 6466.89 398.73 o 4 6 1 5432.15 5510.28 526.22 o 6 6 1 2703.90 2930.36 339.92 o 8 6 1 1431.97 1484.57 56.95 o -9 7 1 3727.02 3714.93 272.61 o -7 7 1 6140.29 6237.56 197.74 o -5 7 1 9460.37 9476.75 186.42 o -3 7 1 12575.74 12696.57 395.01 o -1 7 1 12987.95 12931.29 264.61 o 1 7 1 14490.63 15736.66 1079.40 o 3 7 1 6468.90 6419.38 572.84 o 5 7 1 4292.79 4605.97 602.47 o 7 7 1 2430.60 2494.31 187.40 o -10 8 1 1893.14 1872.25 51.25 o -8 8 1 4190.83 4335.68 164.36 o -6 8 1 5962.53 6014.67 278.76 o -4 8 1 8325.07 8166.63 241.16 o -2 8 1 8455.57 8237.67 104.38 o 0 8 1 17594.61 17992.78 1184.13 o 2 8 1 9460.89 9457.98 914.19 o 4 8 1 7435.40 7746.65 1128.23 o 6 8 1 4641.22 4831.43 864.65 o 8 8 1 2509.70 2952.22 462.20 o -9 9 1 613.33 587.06 43.58 o -7 9 1 1610.89 1579.84 30.27 o -5 9 1 3028.30 2982.43 176.20 o -3 9 1 3392.31 3422.05 88.46 o -1 9 1 5317.73 5298.92 101.50 o 1 9 1 1493.42 1492.72 50.61 o 3 9 1 3918.45 4021.59 381.93 o 5 9 1 2059.35 2319.00 334.47 o 7 9 1 994.63 955.72 82.83 o -8 10 1 4012.38 4168.03 375.02 o -6 10 1 5231.24 5131.20 88.40 o -4 10 1 11371.82 12052.12 669.94 o -2 10 1 10957.24 10612.61 443.74 o 0 10 1 9837.17 9836.80 448.34 o 2 10 1 10814.57 10911.81 1593.84 o 4 10 1 7048.76 7433.51 1097.25 o 6 10 1 5150.21 5707.10 1131.31 o -7 11 1 211.27 185.20 21.10 o -5 11 1 110.75 141.69 19.75 o -3 11 1 339.50 343.74 34.28 o -1 11 1 339.39 390.74 42.42 o 1 11 1 531.45 540.61 19.81 o 3 11 1 556.75 596.76 45.86 o 5 11 1 153.93 179.79 122.88 o -6 12 1 6369.72 6524.05 632.46 o -4 12 1 6633.72 6759.89 429.72 o -2 12 1 9541.78 9780.53 999.62 o 0 12 1 8185.17 8370.83 1012.35 o 2 12 1 6865.68 7200.40 1061.37 o 4 12 1 5167.48 5726.73 1072.37 o -5 13 1 15.96 22.46 28.32 o -3 13 1 49.98 62.67 19.96 o -1 13 1 24.62 45.43 37.20 o 1 13 1 26.05 32.91 19.09 o 3 13 1 55.73 60.61 21.50 o -2 14 1 4825.87 5044.16 690.48 o 0 14 1 4493.36 4867.42 910.36 o -12 0 2 1216.86 1180.96 39.52 o -10 0 2 105743.70 111005.49 1079.20 o -8 0 2 1822.11 1720.13 23.14 o -6 0 2 98353.82 97824.67 733.73 o -4 0 2 175462.20 187434.59 1100.72 o -2 0 2 37553.27 35444.87 250.81 o 0 0 2 518659.34 580756.69 2631.23 o 2 0 2 498.54 487.88 12.65 o 4 0 2 25824.58 23723.38 259.62 o 6 0 2 63369.45 65947.08 759.21 o 8 0 2 5360.10 5357.35 170.20 o -11 1 2 3085.53 2679.76 647.18 o -9 1 2 2639.31 2505.14 290.97 o -7 1 2 104591.93 110170.30 12701.76 o -5 1 2 133275.44 143948.25 13193.73 o -3 1 2 166579.11 178129.64 42847.27 o -1 1 2 901.24 935.47 140.40 o 1 1 2 6235.93 5338.79 91.18 o 3 1 2 126785.88 119357.56 5331.38 o 5 1 2 52161.70 47498.21 4008.57 o 7 1 2 17828.20 16234.43 2663.27 o 9 1 2 398.16 325.05 36.86 o -12 2 2 37210.32 37212.29 11162.25 o -10 2 2 10337.80 9458.36 927.28 o -8 2 2 145684.75 144387.61 14707.14 o -6 2 2 8925.55 7857.75 122.97 o -4 2 2 12299.27 10849.64 391.62 o -2 2 2 502963.59 548533.06 14955.08 o 0 2 2 35539.65 34546.13 1966.29 o 2 2 2 219984.89 222800.69 26409.46 o 4 2 2 21631.06 18919.90 966.58 o 6 2 2 65.74 53.90 13.31 o 8 2 2 54336.88 54209.78 9433.50 o -11 3 2 9717.39 9675.26 4275.51 o -9 3 2 19388.03 19939.35 8678.38 o -7 3 2 33260.20 34262.17 12550.11 o -5 3 2 245139.95 284992.59 92712.71 o -3 3 2 27532.74 25898.33 1606.27 o -1 3 2 31579.75 30354.63 786.47 o 1 3 2 124739.41 125757.70 11762.46 o 3 3 2 53129.54 51667.84 5065.74 o 5 3 2 102661.41 107269.13 12963.64 o 7 3 2 4010.35 3757.55 134.74 o -12 4 2 2992.34 3443.28 2107.06 o -10 4 2 83549.02 98845.57 35611.11 o -8 4 2 12450.83 11615.22 1357.34 o -6 4 2 61183.00 59590.64 1109.54 o -4 4 2 134387.63 138272.81 2967.37 o -2 4 2 24729.86 24896.65 1728.33 o 0 4 2 387429.97 444427.56 91492.01 o 2 4 2 5700.12 5466.87 516.14 o 4 4 2 24664.83 24926.30 4178.35 o 6 4 2 47104.42 49308.11 8112.69 o 8 4 2 6693.84 6383.99 690.03 o -11 5 2 105.85 101.22 27.44 o -9 5 2 70.28 86.35 107.94 o -7 5 2 119420.61 125262.84 7647.51 o -5 5 2 55150.54 55747.45 2008.33 o -3 5 2 209202.66 227148.52 19016.10 o -1 5 2 5914.75 5586.02 468.16 o 1 5 2 7712.50 7033.86 875.34 o 3 5 2 151254.67 169047.02 38429.89 o 5 5 2 21342.24 21152.56 3900.38 o 7 5 2 25797.28 26499.13 4999.01 o -10 6 2 16470.65 15811.40 780.18 o -8 6 2 67763.32 69585.93 5445.45 o -6 6 2 1361.43 1282.19 59.24 o -4 6 2 6648.37 6474.62 80.59 o -2 6 2 196530.70 212928.78 23083.02 o 0 6 2 64744.63 66129.60 10956.66 o 2 6 2 87884.64 94351.02 20856.45 o 4 6 2 3465.89 3269.94 420.76 o 6 6 2 4800.85 4788.47 1026.22 o 8 6 2 31140.66 35528.27 9220.66 o -11 7 2 11329.36 10902.21 1276.24 o -9 7 2 22039.38 21712.09 1821.74 o -7 7 2 9446.00 9514.53 126.75 o -5 7 2 199537.98 217894.70 21641.88 o -3 7 2 14424.79 13982.11 515.89 o -1 7 2 44965.61 44682.10 5588.38 o 1 7 2 88753.52 94055.97 22136.93 o 3 7 2 16022.94 16076.45 2809.98 o 5 7 2 79362.91 88679.67 24568.89 o 7 7 2 626.83 663.16 55.32 o -10 8 2 32506.77 34380.92 6158.36 o -8 8 2 16387.59 16443.78 1296.02 o -6 8 2 8371.93 7893.51 146.03 o -4 8 2 29245.22 27844.97 836.09 o -2 8 2 53967.66 54352.71 6695.59 o 0 8 2 108309.40 114378.26 22499.17 o 2 8 2 19549.18 19367.96 3437.72 o 4 8 2 1640.79 1586.53 143.73 o 6 8 2 14729.12 15229.59 3628.96 o -9 9 2 393.74 335.83 20.95 o -7 9 2 71033.73 75015.19 12546.29 o -5 9 2 15136.03 14240.26 270.10 o -3 9 2 102897.83 105073.30 14459.12 o -1 9 2 11126.58 10204.47 830.33 o 1 9 2 41.88 56.86 27.94 o 3 9 2 94372.86 106493.69 33603.15 o 5 9 2 7096.36 7193.23 1464.39 o -8 10 2 18445.84 18604.32 2915.91 o -6 10 2 2154.46 2159.25 236.66 o -4 10 2 5397.91 5054.47 223.85 o -2 10 2 49888.08 49939.79 7766.95 o 0 10 2 45838.14 47827.02 10381.12 o 2 10 2 22359.46 22289.03 4776.09 o 4 10 2 3.97 37.83 39.15 o -7 11 2 4267.38 4104.52 163.56 o -5 11 2 72512.20 77008.43 15752.02 o -3 11 2 2726.10 2518.97 44.92 o -1 11 2 14277.18 13948.19 2435.61 o 1 11 2 31413.32 30791.68 7604.98 o 3 11 2 7020.69 6599.28 1522.22 o 5 11 2 36285.23 40958.48 13214.77 o -6 12 2 659.65 652.05 89.45 o -4 12 2 2858.88 2675.71 123.23 o -2 12 2 31008.08 31094.97 7028.72 o 0 12 2 25723.60 26453.70 6593.60 o 2 12 2 12933.11 12893.89 2649.04 o -5 13 2 7456.07 7435.52 1552.49 o -3 13 2 30786.06 31418.36 9071.37 o -1 13 2 1076.91 929.14 63.16 o 1 13 2 86.10 83.47 72.40 o -2 14 2 8807.14 8726.44 1838.45 o -13 1 3 2356.33 2521.30 855.23 o -11 1 3 4918.45 4968.28 1003.62 o -9 1 3 9634.51 9526.47 806.00 o -7 1 3 13665.33 12683.63 278.58 o -5 1 3 32666.97 32584.95 3490.53 o -3 1 3 7542.27 7007.98 918.10 o -1 1 3 32977.77 33142.82 12078.91 o 1 1 3 18102.24 18173.90 5969.03 o 3 1 3 13044.09 12551.03 3680.97 o 5 1 3 7461.06 7223.96 1930.86 o 7 1 3 2987.52 3032.13 712.45 o -12 2 3 104.27 158.64 74.26 o -10 2 3 411.52 505.56 71.10 o -8 2 3 2086.03 2033.42 29.50 o -6 2 3 4087.37 3393.54 127.39 o -4 2 3 3409.80 2944.43 140.16 o -2 2 3 623.17 515.46 170.51 o 0 2 3 2799.13 2624.52 65.37 o 2 2 3 1590.15 1399.18 126.20 o 4 2 3 346.68 327.86 19.81 o 6 2 3 36.40 -11.69 29.55 o -13 3 3 2750.92 2979.22 767.50 o -11 3 3 5965.45 5809.03 744.19 o -9 3 3 12466.22 12574.30 484.43 o -7 3 3 17783.63 17745.80 2549.39 o -5 3 3 19316.94 19608.45 3606.49 o -3 3 3 64900.21 67410.32 16943.73 o -1 3 3 22812.10 23269.11 4101.63 o 1 3 3 18155.90 16663.71 2756.35 o 3 3 3 11044.45 10864.81 1957.67 o 5 3 3 5833.05 5641.81 835.60 o 7 3 3 3426.93 3406.06 284.67 o -12 4 3 463.95 613.72 306.58 o -10 4 3 2130.48 2184.59 1071.71 o -8 4 3 394.06 404.39 93.13 o -6 4 3 2600.87 2690.14 619.35 o -4 4 3 2737.86 2617.85 503.66 o -2 4 3 3498.74 3198.29 366.83 o 0 4 3 5405.77 4880.61 383.72 o 2 4 3 278.79 285.63 10.24 o 4 4 3 2689.03 2575.55 77.14 o 6 4 3 759.46 830.44 71.59 o -11 5 3 3891.71 4536.63 2614.88 o -9 5 3 6053.47 6282.35 2311.36 o -7 5 3 15325.28 16615.13 6343.48 o -5 5 3 16508.19 15981.57 3257.92 o -3 5 3 18676.32 18461.73 906.92 o -1 5 3 15662.56 15754.81 762.84 o 1 5 3 15360.14 15422.33 1688.45 o 3 5 3 7826.12 7726.10 669.77 o 5 5 3 4302.72 4243.25 588.73 o 7 5 3 2141.99 2218.12 461.57 o -12 6 3 1277.97 1425.66 707.19 o -10 6 3 1602.09 1789.80 591.93 o -8 6 3 3841.86 3768.34 638.39 o -6 6 3 3809.52 3666.52 330.71 o -4 6 3 5837.77 5295.48 144.17 o -2 6 3 6805.31 6509.57 470.83 o 0 6 3 4375.17 4185.48 439.10 o 2 6 3 5710.96 5211.01 643.30 o 4 6 3 2471.37 2439.79 337.95 o 6 6 3 1807.23 1817.97 343.85 o -11 7 3 1732.59 1799.11 492.56 o -9 7 3 2903.54 2573.99 206.65 o -7 7 3 5869.67 5660.26 316.84 o -5 7 3 5607.12 5666.44 95.78 o -3 7 3 6722.71 6625.64 377.36 o -1 7 3 6762.67 6377.52 720.33 o 1 7 3 6826.41 6961.17 932.70 o 3 7 3 4598.32 4303.65 792.59 o 5 7 3 2475.06 2425.57 593.44 o -10 8 3 2848.69 2776.92 214.34 o -8 8 3 8256.47 8259.74 341.10 o -6 8 3 9241.62 8798.26 122.92 o -4 8 3 11673.35 10972.90 862.93 o -2 8 3 11453.64 11075.22 1664.04 o 0 8 3 8060.77 7719.03 1167.86 o 2 8 3 9441.04 9828.86 2452.14 o 4 8 3 2888.79 2907.73 598.19 o 6 8 3 2222.97 2317.64 475.61 o -9 9 3 1879.43 1808.77 71.34 o -7 9 3 1605.14 1501.28 44.30 o -5 9 3 2990.65 2666.92 97.32 o -3 9 3 4629.07 4774.77 611.85 o -1 9 3 3325.82 3093.47 395.99 o 1 9 3 2045.06 1860.27 200.15 o 3 9 3 1629.05 1595.33 305.77 o 5 9 3 982.24 1033.13 308.04 o 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