# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ce10mg20zn70a in F-43m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2827.87 _exptl_crystal_F_000 15272.00 _reflns_d_resolution_high 0.8018 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, z' '-y, -x, z' 'y, -x, -z' '-y, x, -z' 'x, z, y' '-x, z, -y' '-x, -z, y' 'x, -z, -y' 'z, y, x' 'z, -y, -x' '-z, y, -x' '-z, -y, x' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'z, x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, z+1/2, x+1/2' '-y, z+1/2, -x+1/2' 'y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' 'y, x+1/2, z+1/2' '-y, -x+1/2, z+1/2' 'y, -x+1/2, -z+1/2' '-y, x+1/2, -z+1/2' 'x, z+1/2, y+1/2' '-x, z+1/2, -y+1/2' '-x, -z+1/2, y+1/2' 'x, -z+1/2, -y+1/2' 'z, y+1/2, x+1/2' 'z, -y+1/2, -x+1/2' '-z, y+1/2, -x+1/2' '-z, -y+1/2, x+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'z+1/2, x, y+1/2' 'z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, z, -x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' 'y+1/2, x, z+1/2' '-y+1/2, -x, z+1/2' 'y+1/2, -x, -z+1/2' '-y+1/2, x, -z+1/2' 'x+1/2, z, y+1/2' '-x+1/2, z, -y+1/2' '-x+1/2, -z, y+1/2' 'x+1/2, -z, -y+1/2' 'z+1/2, y, x+1/2' 'z+1/2, -y, -x+1/2' '-z+1/2, y, -x+1/2' '-z+1/2, -y, x+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' 'z+1/2, x+1/2, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, z+1/2, x' '-y+1/2, z+1/2, -x' 'y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' 'y+1/2, x+1/2, z' '-y+1/2, -x+1/2, z' 'y+1/2, -x+1/2, -z' '-y+1/2, x+1/2, -z' 'x+1/2, z+1/2, y' '-x+1/2, z+1/2, -y' '-x+1/2, -z+1/2, y' 'x+1/2, -z+1/2, -y' 'z+1/2, y+1/2, x' 'z+1/2, -y+1/2, -x' '-z+1/2, y+1/2, -x' '-z+1/2, -y+1/2, x' _cell_length_a 21.1979 _cell_length_b 21.1979 _cell_length_c 21.1979 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 1 3 3 341455.09 333608.47 6439.74 o 3 3 3 1228474.25 1251736.13 82702.73 o 0 0 4 15257.91 19579.06 12195.96 o 0 2 4 106872.41 92760.52 5337.39 o 2 2 4 139416.64 149490.28 9624.89 o 0 4 4 750769.00 728036.31 11792.69 o 2 4 4 83048.95 88983.33 7494.69 o 4 4 4 368511.19 365634.38 15047.27 o 1 1 5 503262.84 513633.00 7376.69 o 1 3 5 112599.75 108085.90 5201.98 o 3 3 5 42960.50 47432.05 7758.90 o 1 5 5 120431.33 115588.08 7631.10 o 3 5 5 1439623.38 1525744.75 13909.57 o 0 0 6 698149.81 631172.00 14968.99 o 0 2 6 264568.78 245882.33 8079.97 o 2 2 6 320577.84 325458.59 8437.75 o 0 4 6 1640.89 24311.66 8207.59 o 2 4 6 360599.63 372203.97 18406.28 o 4 4 6 472178.13 459478.13 9608.96 o 2 6 6 2007795.75 2173811.25 152729.14 o 4 6 6 88508.83 90991.84 8422.71 o 6 6 6 7996830.50 7955834.50 267369.72 o 1 1 7 845001.38 821020.88 9910.47 o 1 3 7 602406.81 649647.81 7819.79 o 3 3 7 5894247.00 6057063.00 30345.35 o 1 5 7 963883.25 755679.50 30683.27 o 3 5 7 543370.31 491414.41 28898.41 o 5 5 7 1332462.50 1113781.75 24363.47 o 1 7 7 2856532.75 2609958.00 17411.78 o 3 7 7 1308905.50 1131390.63 54435.10 o 5 7 7 578123.25 534040.50 29570.55 o 7 7 7 691126.81 591029.63 37177.25 o 0 0 8 6556503.00 7247433.00 100778.95 o 0 2 8 17416.70 29057.75 7077.36 o 0 4 8 565547.63 540207.44 11240.04 o 2 4 8 1473320.38 1488475.63 10006.64 o 4 4 8 818390.75 811312.06 29121.39 o 0 6 8 416273.72 409448.88 9391.49 o 2 6 8 158689.77 178041.33 6576.83 o 4 6 8 88076.35 116863.27 9554.30 o 6 6 8 17547.21 42371.91 9783.55 o 0 8 8 1942782.38 1901309.13 20985.34 o 2 8 8 686240.69 638885.31 14886.62 o 4 8 8 400163.56 393069.13 11204.16 o 6 8 8 40308.35 69333.73 10462.50 o 8 8 8 3543493.50 3702863.00 110268.85 o 1 1 9 472887.03 466186.78 10439.37 o 1 3 9 69407.39 69263.09 5221.88 o 3 3 9 239767.84 271070.25 25333.42 o 1 5 9 618486.50 618752.06 7593.67 o 3 5 9 266631.22 239155.67 7261.84 o 5 5 9 160597.63 194405.25 14378.84 o 1 7 9 113017.18 116792.27 6645.24 o 3 7 9 332808.88 314318.41 15790.14 o 5 7 9 171228.33 187619.00 7850.64 o 7 7 9 232330.92 253747.39 12621.27 o 1 9 9 623365.44 608317.25 15843.54 o 3 9 9 401711.00 479251.72 39800.67 o 5 9 9 813278.25 823360.00 18163.08 o 7 9 9 236790.67 225927.13 12052.71 o 9 9 9 228617.22 242280.33 22661.57 o 0 0 10 818283.31 822240.75 23203.76 o 0 2 10 323191.53 250021.44 8521.43 o 2 2 10 530686.13 579869.25 29931.80 o 0 4 10 73392.70 106630.16 7576.25 o 2 4 10 217972.88 200178.00 6190.76 o 4 4 10 296344.50 290590.13 11622.15 o 0 6 10 86547.27 95147.67 9358.41 o 2 6 10 141332.47 144146.09 6832.91 o 4 6 10 1066436.13 1077107.63 11767.58 o 6 6 10 69085.66 61139.60 10561.25 o 0 8 10 407139.22 359853.69 11658.21 o 2 8 10 270677.22 274518.47 7873.73 o 4 8 10 484235.22 539583.13 20848.48 o 6 8 10 119792.43 141485.20 8712.85 o 8 8 10 542576.75 560759.25 15253.11 o 0 10 10 7381248.50 7716757.50 64696.32 o 2 10 10 119904.19 122558.09 10322.52 o 4 10 10 69819.59 140056.55 36584.38 o 6 10 10 35283.81 34989.08 12547.64 o 8 10 10 326396.66 322741.47 13690.27 o 10 10 10 662518.38 673796.38 38111.79 o 1 1 11 1540285.50 1411441.13 12030.96 o 1 3 11 215567.25 202545.47 6326.15 o 3 3 11 1218780.13 1161388.88 33122.02 o 1 5 11 573787.56 507503.19 7739.90 o 3 5 11 119101.13 139498.13 11143.60 o 5 5 11 36609.36 92567.73 29463.44 o 1 7 11 33807.54 34715.33 7487.43 o 3 7 11 1297850.63 1332189.75 34330.51 o 5 7 11 229927.69 244559.58 8732.51 o 7 7 11 182716.63 222795.17 32049.76 o 1 9 11 7294.47 13437.93 7607.60 o 3 9 11 170673.48 189219.23 8407.75 o 5 9 11 1674205.13 1818603.88 15239.47 o 7 9 11 60229.27 117683.09 29056.50 o 9 9 11 71789.97 87080.07 14199.70 o 1 11 11 1185759.00 1191789.75 49869.47 o 3 11 11 960164.94 951508.50 15068.93 o 5 11 11 677494.13 733515.38 55845.01 o 7 11 11 755030.38 783484.25 45056.14 o 9 11 11 83303.70 120692.13 18779.35 o 11 11 11 1427985.50 1408152.75 76150.31 o 0 0 12 140898.00 234824.91 25136.93 o 0 2 12 1498789.13 1282099.00 13365.04 o 2 2 12 1294837.75 1224470.00 13860.03 o 0 4 12 51596.79 57354.75 9152.63 o 2 4 12 47229.29 62849.57 6655.02 o 4 4 12 446956.56 428519.50 11965.42 o 0 6 12 1989079.38 2045731.38 21231.34 o 2 6 12 150750.91 142332.19 7409.39 o 4 6 12 68037.73 80977.52 8782.29 o 6 6 12 1918124.75 1979141.50 79836.80 o 0 8 12 6475.74 53580.62 12110.90 o 2 8 12 266489.09 286719.56 9048.81 o 4 8 12 53221.60 58365.67 8883.78 o 6 8 12 599915.94 604117.56 10599.53 o 8 8 12 995573.06 1065698.00 74943.34 o 0 10 12 6812.35 4210.59 12105.82 o 2 10 12 316788.88 311004.50 13307.03 o 4 10 12 165373.08 177131.36 9290.47 o 6 10 12 8603.53 22593.63 10160.03 o 8 10 12 35978.50 49731.43 10709.39 o 10 10 12 28108.96 44548.43 16249.06 o 0 12 12 2983603.50 3347828.00 57740.18 o 2 12 12 85410.86 92639.06 12249.70 o 4 12 12 43505.60 54552.54 12363.76 o 6 12 12 578960.94 561044.13 18113.54 o 8 12 12 490842.78 522652.34 33060.02 o 10 12 12 124193.95 108865.81 17639.60 o 12 12 12 178268.39 151956.20 34276.61 o 1 1 13 1451614.50 1447666.63 13496.71 o 1 3 13 458377.94 506623.28 14143.64 o 3 3 13 1662741.25 1557673.13 31940.59 o 1 5 13 55287.74 67607.81 7411.53 o 3 5 13 5517.00 5169.24 7805.76 o 5 5 13 1588283.88 1492642.13 18805.46 o 1 7 13 72020.41 83021.27 8171.41 o 3 7 13 1099992.38 1222498.38 14856.66 o 5 7 13 272692.75 295124.75 10587.68 o 7 7 13 2076702.25 2142088.50 26367.22 o 1 9 13 66452.16 76476.06 9051.65 o 3 9 13 728655.94 720914.50 11033.99 o 5 9 13 325374.88 304723.25 10466.11 o 7 9 13 35664.42 35270.55 10351.48 o 9 9 13 184957.89 174150.25 15990.47 o 1 11 13 2325.96 2713.69 9523.00 o 3 11 13 241538.50 236000.42 9459.85 o 5 11 13 128945.06 132649.55 10317.71 o 7 11 13 54975.35 59529.92 10882.20 o 9 11 13 1863.30 1737.78 12469.75 o 11 11 13 320231.81 301299.94 19495.29 o 1 13 13 871732.50 817758.31 29860.25 o 3 13 13 327862.88 327916.16 13632.13 o 5 13 13 110825.20 98635.33 14357.70 o 7 13 13 1057757.00 1056651.38 25158.42 o 9 13 13 380496.81 392497.06 19638.79 o 11 13 13 90249.20 97138.18 21479.90 o 13 13 13 72461.23 58094.22 39945.48 o 0 0 14 93523.84 78050.50 21302.97 o 0 2 14 248062.13 245710.19 10919.89 o 2 2 14 90237.77 84433.23 10518.65 o 0 4 14 892870.75 951225.69 14752.75 o 2 4 14 1201675.75 1216380.25 15078.36 o 4 4 14 1140559.63 1061166.50 25370.45 o 0 6 14 2219505.00 2270874.75 27572.62 o 2 6 14 28305.45 37804.88 8285.06 o 4 6 14 15931.86 38082.37 15897.98 o 6 6 14 440023.19 448541.31 14664.74 o 0 8 14 694789.00 694782.00 15595.13 o 2 8 14 452662.88 434717.16 9841.72 o 4 8 14 257285.58 253332.88 10231.53 o 6 8 14 648482.13 706759.94 38391.85 o 8 8 14 576063.31 626987.19 18287.63 o 0 10 14 4850.65 5803.09 13340.48 o 2 10 14 252857.70 258382.19 10210.69 o 4 10 14 31956.41 35614.79 10930.01 o 6 10 14 130152.68 138153.94 11554.32 o 8 10 14 130551.33 137521.80 12087.82 o 10 10 14 256575.17 235949.23 18004.33 o 0 12 14 120791.09 105915.69 15214.64 o 2 12 14 128541.20 111726.85 10646.67 o 4 12 14 24583.94 32432.42 10951.84 o 6 12 14 38120.76 39609.70 11960.88 o 8 12 14 44329.01 54547.62 13180.79 o 10 12 14 110311.41 97720.42 14358.48 o 12 12 14 182480.94 177363.56 21809.06 o 0 14 14 2722956.75 2751442.50 47165.54 o 2 14 14 28419.89 34652.62 16022.83 o 4 14 14 100949.07 95102.14 16730.27 o 6 14 14 192292.09 175528.44 17928.33 o 8 14 14 483428.84 466891.19 36177.74 o 10 14 14 513901.66 544447.31 21894.38 o 12 14 14 115627.18 78166.30 25386.50 o 14 14 14 447251.34 510021.13 51663.84 o 1 1 15 966877.63 997749.31 42870.75 o 1 3 15 61711.86 71918.27 8201.69 o 3 3 15 260132.94 292660.88 20963.09 o 1 5 15 429344.38 413058.69 9865.78 o 3 5 15 132418.39 129575.21 14738.05 o 5 5 15 1581804.50 1653079.13 26760.64 o 1 7 15 17245.00 21948.43 9589.18 o 3 7 15 267584.41 281932.66 10085.71 o 5 7 15 14825.26 21799.66 9585.85 o 7 7 15 355913.31 442043.66 19361.54 o 1 9 15 118213.53 134716.28 15222.31 o 3 9 15 116786.99 134998.56 14749.15 o 5 9 15 67254.91 83418.91 11010.76 o 7 9 15 47881.52 46049.73 11875.59 o 9 9 15 15486.11 124323.75 81108.23 o 1 11 15 163158.31 177634.19 11084.32 o 3 11 15 56634.80 46924.25 11444.51 o 5 11 15 38953.92 37057.41 13379.30 o 7 11 15 106001.07 94357.50 13146.61 o 9 11 15 57222.93 56450.35 13631.94 o 11 11 15 188109.50 175376.00 21702.97 o 1 13 15 11950.31 85781.76 13649.73 o 3 13 15 225065.36 211434.03 16486.37 o 5 13 15 30825.62 37993.98 13067.04 o 7 13 15 73231.07 75200.30 13737.87 o 9 13 15 36510.73 34415.15 15056.04 o 11 13 15 1085.49 827.79 24732.59 o 13 13 15 46065.13 44107.59 27440.18 o 1 15 15 37243.85 39399.20 17797.01 o 3 15 15 37876.98 48667.71 18916.99 o 5 15 15 380363.72 357694.97 18976.54 o 7 15 15 73390.77 57854.01 20177.85 o 9 15 15 312274.53 326405.59 22745.04 o 11 15 15 62106.97 45151.83 25310.10 o 13 15 15 109258.84 89131.80 28340.07 o 15 15 15 21035.28 28156.28 62123.63 o 0 0 16 48589.89 72890.13 24578.75 o 0 2 16 210171.89 223870.28 12492.59 o 2 2 16 649638.88 608007.38 22930.69 o 0 4 16 1176702.75 1167697.88 17348.27 o 2 4 16 257485.34 253718.28 9601.17 o 4 4 16 291007.66 337710.59 23785.04 o 0 6 16 147896.56 121532.98 14242.47 o 2 6 16 189685.64 217056.98 10183.19 o 4 6 16 280764.25 288159.41 10390.46 o 6 6 16 170920.94 171633.88 14373.38 o 0 8 16 239420.69 242111.27 16763.96 o 2 8 16 211767.22 215186.23 11115.40 o 4 8 16 34868.64 34685.34 10877.54 o 6 8 16 361058.28 366618.50 13173.56 o 8 8 16 268925.84 283100.56 17717.34 o 0 10 16 43563.55 34570.68 16714.24 o 2 10 16 150388.83 160441.25 12324.41 o 4 10 16 8178.59 16434.47 12680.84 o 6 10 16 360816.84 377986.78 30309.33 o 8 10 16 18379.19 28291.15 13822.96 o 10 10 16 33428.64 35637.41 22804.33 o 0 12 16 404.35 1176.13 19332.96 o 2 12 16 401665.34 416784.00 13779.05 o 4 12 16 92778.24 93141.77 12929.68 o 6 12 16 184188.53 183525.22 13546.41 o 8 12 16 170127.67 149851.47 14309.70 o 10 12 16 101336.58 100881.45 16896.58 o 12 12 16 48735.98 46417.20 32629.98 o 0 14 16 1.92 197.69 27267.61 o 2 14 16 106372.44 116469.09 14087.92 o 4 14 16 111914.42 102113.77 14558.85 o 6 14 16 84196.35 84503.34 15709.98 o 8 14 16 108834.35 103656.59 15651.84 o 10 14 16 83051.16 59380.83 17260.74 o 12 14 16 2438.90 3522.38 30216.44 o 14 14 16 7055.89 8574.20 61369.34 o 0 16 16 75031.86 61389.54 31483.26 o 2 16 16 407103.91 413423.72 22178.96 o 4 16 16 89359.95 79337.32 21000.29 o 6 16 16 383592.47 400207.22 22742.66 o 8 16 16 136076.28 115062.59 24435.26 o 10 16 16 97796.93 87835.23 25843.99 o 12 16 16 35324.12 33831.54 37767.64 o 1 1 17 63778.57 88848.28 13146.31 o 1 3 17 100611.52 104570.08 9318.75 o 3 3 17 54409.82 51196.25 13920.54 o 1 5 17 42331.69 41830.96 10442.66 o 3 5 17 431618.84 439836.53 11220.98 o 5 5 17 57082.72 75566.42 15647.03 o 1 7 17 15798.00 16113.04 12008.63 o 3 7 17 430611.72 450102.53 12068.28 o 5 7 17 276499.38 291292.47 16167.12 o 7 7 17 246419.84 269595.88 17309.24 o 1 9 17 23163.86 28826.47 12780.65 o 3 9 17 170728.92 151601.02 13144.87 o 5 9 17 18245.29 27918.95 13217.33 o 7 9 17 54857.92 55090.43 13856.23 o 9 9 17 119508.62 121469.80 19946.21 o 1 11 17 134304.09 133345.63 13753.72 o 3 11 17 312140.38 358543.16 23803.99 o 5 11 17 291114.84 290708.69 14704.13 o 7 11 17 297147.53 259401.23 18822.78 o 9 11 17 109191.70 100222.37 16227.26 o 11 11 17 106178.64 104643.05 24691.82 o 1 13 17 15337.37 18840.13 19650.05 o 3 13 17 228430.61 233752.44 14936.57 o 5 13 17 3772.47 3168.38 18516.34 o 7 13 17 8084.89 14109.98 17734.18 o 9 13 17 9637.46 9629.28 20721.47 o 11 13 17 47365.63 30091.16 22553.43 o 13 13 17 72235.59 54049.49 30964.76 o 1 15 17 68564.91 51763.11 16780.50 o 3 15 17 1253.78 1091.84 22622.79 o 5 15 17 4195.40 19157.85 20866.66 o 7 15 17 16038.03 21852.81 20319.98 o 9 15 17 12570.42 9431.52 26785.65 o 11 15 17 48474.11 45794.75 24462.32 o 13 15 17 44.14 571.09 46017.01 o 1 17 17 80707.22 67575.63 23299.44 o 3 17 17 3894.67 5801.45 34837.64 o 5 17 17 150661.58 159008.42 26614.84 o 7 17 17 96066.19 92946.48 25828.47 o 9 17 17 175068.19 170839.73 26659.21 o 11 17 17 73565.28 58874.64 31810.61 o 0 0 18 58950.32 67635.79 35903.31 o 0 2 18 25433.32 43441.08 15114.66 o 2 2 18 40775.00 45327.15 14180.86 o 0 4 18 59153.19 55847.42 14583.44 o 2 4 18 52020.75 74283.98 10724.54 o 4 4 18 323074.03 398656.44 40348.48 o 0 6 18 617914.06 613067.50 19147.44 o 2 6 18 4403.09 23515.39 19968.12 o 4 6 18 49231.27 47107.22 12275.77 o 6 6 18 313724.06 331562.09 18472.26 o 0 8 18 24404.59 17777.45 19139.00 o 2 8 18 704322.19 774684.19 66648.23 o 4 8 18 173867.86 204364.48 13708.42 o 6 8 18 240679.95 264679.38 13855.30 o 8 8 18 46604.29 41237.70 22829.70 o 0 10 18 399638.09 436677.44 22121.53 o 2 10 18 23976.62 23667.03 15985.27 o 4 10 18 129989.77 103476.96 14643.83 o 6 10 18 44802.93 23349.38 18619.35 o 8 10 18 143645.31 128863.28 15761.12 o 10 10 18 96892.90 86063.09 23607.76 o 0 12 18 74220.02 63638.60 22142.94 o 2 12 18 109252.69 112476.04 15826.13 o 4 12 18 35030.66 32309.82 17942.57 o 6 12 18 220716.92 236401.00 16782.63 o 8 12 18 32975.06 22470.21 19303.40 o 10 12 18 15437.26 14432.27 23217.95 o 12 12 18 149268.28 119626.30 31851.01 o 0 14 18 41070.92 29683.16 29168.93 o 2 14 18 115404.17 118350.66 17106.25 o 4 14 18 91381.49 92532.56 18344.83 o 6 14 18 3565.88 5225.28 31015.75 o 8 14 18 14959.48 12398.87 22272.64 o 10 14 18 106484.37 89724.20 20407.67 o 12 14 18 25728.95 17545.86 34742.52 o 0 16 18 46677.32 44830.36 28225.89 o 2 16 18 35739.35 20927.61 23556.13 o 4 16 18 64933.46 57962.77 21186.45 o 6 16 18 81260.27 69712.21 20991.91 o 8 16 18 35606.11 29128.90 27780.26 o 10 16 18 33683.59 29463.13 29675.74 o 0 18 18 327684.59 338218.72 40311.16 o 2 18 18 52859.61 39921.66 40491.60 o 4 18 18 104047.77 97584.68 32621.16 o 6 18 18 5771.91 5827.05 114015.91 o 1 1 19 8969.57 75851.85 15471.28 o 1 3 19 98792.42 89577.84 11539.91 o 3 3 19 141438.77 155436.27 17913.96 o 1 5 19 595882.00 639974.06 14314.53 o 3 5 19 178096.64 168214.89 12728.35 o 5 5 19 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