#------------------------------------------------------------------------------ #$Date: 2019-04-10 05:31:51 +0300 (Wed, 10 Apr 2019) $ #$Revision: 214580 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021584.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2021584 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.7994 _cell_length_b 15.5183 _cell_length_c 21.7339 _exptl_crystal_F_000 2512.00 _reflns_d_resolution_high 0.8034 _cod_data_source_file yp31785sup6.hkl _cod_data_source_block 5 _shelx_title ' exp_529_a.res in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 810.74 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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 10082.77 11074.14 333.99 o 4 0 0 2102.00 2719.45 225.45 o 6 0 0 9667.82 9003.90 978.92 o 8 0 0 223048.06 212901.08 3336.16 o 10 0 0 112428.36 111867.21 2696.21 o 12 0 0 27018.19 27047.74 728.79 o 2 1 0 63957.05 65419.93 617.50 o 4 1 0 205286.95 202396.94 1656.93 o 6 1 0 21176.63 21096.88 655.51 o 8 1 0 43421.70 43842.80 592.95 o 10 1 0 11011.57 11247.96 565.68 o 12 1 0 2526.12 2583.37 176.59 o 0 2 0 69930.61 70681.10 1129.51 o 2 2 0 89081.99 90729.70 998.58 o 4 2 0 44030.18 43179.45 612.45 o 6 2 0 127620.43 126094.24 1814.69 o 8 2 0 49775.47 48457.35 697.35 o 10 2 0 9041.92 9451.31 236.37 o 12 2 0 32334.61 33170.73 870.38 o 2 3 0 42358.62 44214.36 600.34 o 4 3 0 214621.33 205449.12 2213.73 o 6 3 0 54966.90 52834.62 1025.85 o 8 3 0 42.68 45.30 51.93 o 10 3 0 5993.61 6300.00 189.13 o 12 3 0 28818.28 28576.29 769.92 o 0 4 0 41385.94 40197.30 968.01 o 2 4 0 160297.50 161172.05 2200.38 o 4 4 0 24479.20 23972.98 508.34 o 6 4 0 88789.48 85976.38 1435.36 o 8 4 0 139.82 250.64 54.51 o 10 4 0 79.90 71.84 65.03 o 2 5 0 567264.38 521816.28 5552.06 o 4 5 0 11406.15 11705.45 405.36 o 6 5 0 70122.65 69931.94 1489.69 o 8 5 0 96246.33 94655.20 1076.81 o 10 5 0 101025.15 101253.10 1405.80 o 0 6 0 101207.77 102170.88 1860.11 o 2 6 0 56586.08 56299.82 1262.12 o 4 6 0 28165.88 29773.92 708.40 o 6 6 0 245324.17 237327.80 2060.64 o 8 6 0 3901.01 4287.90 158.56 o 10 6 0 632.85 664.75 85.41 o 2 7 0 1200.82 1466.27 167.24 o 4 7 0 245793.14 243653.38 3666.96 o 6 7 0 74301.49 73176.30 799.13 o 8 7 0 23383.93 23995.65 407.73 o 10 7 0 1653.54 1987.76 123.97 o 0 8 0 167163.81 160635.17 4062.69 o 2 8 0 29762.29 28860.10 1004.61 o 4 8 0 4181.31 4413.95 362.47 o 6 8 0 14746.29 15497.49 363.42 o 8 8 0 20278.85 20112.59 400.82 o 10 8 0 32965.38 33080.16 685.83 o 2 9 0 1102.77 701.56 271.75 o 4 9 0 48338.98 48306.93 1047.37 o 6 9 0 1866.03 1830.63 131.39 o 8 9 0 13394.47 13605.01 311.01 o 10 9 0 1536.21 1832.22 197.58 o 0 10 0 443635.41 446831.19 10110.07 o 2 10 0 11871.48 12155.71 978.58 o 4 10 0 13119.33 13615.31 503.31 o 6 10 0 9028.20 8921.06 373.26 o 8 10 0 132162.62 127612.91 2784.45 o 10 10 0 100131.37 101590.47 2320.05 o 2 11 0 45846.50 43234.32 1036.17 o 4 11 0 121567.11 121250.26 1674.80 o 6 11 0 16837.32 17926.53 749.50 o 8 11 0 51580.18 49342.07 1816.57 o 10 11 0 25203.23 25358.70 716.12 o 0 12 0 2668.88 3431.43 289.96 o 2 12 0 89706.91 87214.20 1764.65 o 4 12 0 15561.88 14982.11 640.60 o 6 12 0 117655.53 118088.21 2100.23 o 8 12 0 12069.17 11569.64 371.09 o 2 13 0 86345.75 77230.33 4587.99 o 4 13 0 17334.45 18152.61 718.96 o 6 13 0 31981.09 32332.19 724.63 o 8 13 0 19427.74 19676.91 468.45 o 0 14 0 7339.27 6881.73 439.36 o 2 14 0 13368.01 12380.64 584.28 o 4 14 0 941.09 1234.56 183.81 o 6 14 0 13874.43 14290.88 406.56 o 8 14 0 537.08 609.17 103.64 o 2 15 0 94635.19 90384.50 2226.58 o 4 15 0 15697.09 15956.63 630.38 o 6 15 0 29172.85 30431.90 624.43 o 0 16 0 17045.76 17838.40 694.98 o 2 16 0 37141.33 36699.19 778.04 o 4 16 0 22039.38 22910.92 747.35 o 6 16 0 74105.27 69348.80 1673.23 o 2 17 0 4625.16 4551.63 202.31 o 4 17 0 140497.64 141431.91 3057.95 o 0 18 0 113740.00 111714.15 2497.56 o 2 18 0 5160.98 5431.53 465.72 o 4 18 0 2518.47 2585.72 119.15 o 2 19 0 1003.92 969.90 97.94 o 1 1 1 11873.65 12513.82 134.12 o 2 1 1 181.42 392.16 34.00 o 3 1 1 156810.72 155384.41 997.52 o 4 1 1 101369.76 98745.81 728.16 o 5 1 1 256382.98 251457.41 1626.43 o 6 1 1 34836.54 34986.20 543.99 o 7 1 1 4492.14 5036.18 127.99 o 8 1 1 1338.10 1486.36 63.42 o 9 1 1 589.17 833.90 124.04 o 10 1 1 9.54 94.06 47.16 o 11 1 1 1835.19 1944.03 102.39 o 12 1 1 12405.45 12504.09 304.07 o 0 2 1 307602.53 286313.22 3383.49 o 1 2 1 205222.64 194948.75 1493.91 o 2 2 1 34033.93 33465.70 271.54 o 3 2 1 144194.98 144745.62 946.62 o 4 2 1 16555.32 17189.28 226.27 o 5 2 1 13051.93 13174.04 276.20 o 6 2 1 9623.69 10114.75 281.30 o 7 2 1 1707.39 2028.35 76.67 o 8 2 1 22361.93 22271.49 264.86 o 9 2 1 130655.86 130475.55 1066.73 o 10 2 1 26283.06 26881.61 342.26 o 11 2 1 191.64 253.27 54.63 o 12 2 1 14439.71 14407.19 336.28 o 1 3 1 191329.16 184446.36 1370.67 o 2 3 1 135156.94 134566.52 1132.08 o 3 3 1 59382.44 58851.59 564.37 o 4 3 1 6278.44 6314.92 169.31 o 5 3 1 21368.73 21018.33 350.65 o 6 3 1 6856.48 6541.38 233.92 o 7 3 1 146492.97 143092.77 863.05 o 8 3 1 27538.39 27901.48 294.12 o 9 3 1 641.66 851.33 64.64 o 10 3 1 15211.95 15655.63 224.32 o 11 3 1 46732.37 47929.97 632.29 o 12 3 1 6173.36 6476.01 201.69 o 0 4 1 3225.30 3077.40 218.65 o 1 4 1 39517.87 39636.96 388.36 o 2 4 1 94361.71 93858.20 1087.08 o 3 4 1 212341.22 205727.02 1623.84 o 4 4 1 16796.25 16448.34 310.37 o 5 4 1 18031.88 17572.88 351.59 o 6 4 1 84420.30 80002.72 1061.84 o 7 4 1 109890.85 108377.98 770.74 o 8 4 1 17631.47 18086.79 225.83 o 9 4 1 1232.66 1472.97 86.53 o 10 4 1 9867.40 10085.55 185.28 o 11 4 1 32053.03 33106.26 473.20 o 1 5 1 4549.70 4825.42 120.57 o 2 5 1 20316.36 20983.36 336.48 o 3 5 1 8324.58 8718.17 224.21 o 4 5 1 125.51 158.42 67.41 o 5 5 1 18557.24 18462.50 421.49 o 6 5 1 0.61 57.42 47.08 o 7 5 1 4150.10 4243.73 102.86 o 8 5 1 101.68 300.69 50.30 o 9 5 1 725.08 976.50 67.21 o 10 5 1 1024.46 1031.70 69.67 o 11 5 1 4835.05 4763.28 142.81 o 0 6 1 13442.17 13222.11 391.70 o 1 6 1 28191.78 28018.88 349.07 o 2 6 1 24834.10 24813.91 392.29 o 3 6 1 78061.18 80306.06 880.12 o 4 6 1 5630.90 5592.94 230.73 o 5 6 1 47210.19 48444.48 844.84 o 6 6 1 22271.87 22416.48 255.75 o 7 6 1 58392.39 57188.89 486.08 o 8 6 1 6284.04 6736.58 149.72 o 9 6 1 27115.77 26923.41 339.93 o 10 6 1 13150.38 12942.68 256.50 o 11 6 1 23364.79 23652.89 363.52 o 1 7 1 99301.00 98080.62 1238.39 o 2 7 1 73591.39 74028.45 939.46 o 3 7 1 37372.76 37986.23 624.85 o 4 7 1 930.13 933.68 142.01 o 5 7 1 292.52 412.90 126.87 o 6 7 1 14308.15 14245.95 192.34 o 7 7 1 57610.38 56564.98 487.38 o 8 7 1 14046.36 13997.11 234.85 o 9 7 1 1096.79 1213.35 74.60 o 10 7 1 11898.83 12268.07 241.48 o 11 7 1 47043.99 47344.91 592.28 o 0 8 1 112509.41 109804.67 2425.53 o 1 8 1 81724.09 81938.70 1716.79 o 2 8 1 21.96 262.88 137.16 o 3 8 1 59389.97 58533.20 1040.32 o 4 8 1 909.14 990.65 152.03 o 5 8 1 4800.75 4661.46 126.85 o 6 8 1 22373.15 22521.98 316.72 o 7 8 1 8912.92 9023.05 164.11 o 8 8 1 8973.50 9411.47 186.41 o 9 8 1 131216.70 130263.57 1151.76 o 10 8 1 20193.58 20314.16 316.11 o 11 8 1 154.59 312.66 83.70 o 1 9 1 15897.21 16553.06 497.56 o 2 9 1 1370.42 1395.26 198.94 o 3 9 1 31192.72 30645.29 747.52 o 4 9 1 111998.23 112906.12 1396.92 o 5 9 1 210802.52 202737.42 1480.70 o 6 9 1 28465.68 27841.84 372.60 o 7 9 1 3298.80 3481.86 122.65 o 8 9 1 9993.21 10207.57 220.30 o 9 9 1 3031.60 2977.63 108.87 o 10 9 1 1263.77 1232.59 95.51 o 0 10 1 21239.66 21220.19 841.19 o 1 10 1 15144.12 14902.49 730.74 o 2 10 1 34.20 -139.30 171.25 o 3 10 1 25326.22 24938.62 491.89 o 4 10 1 3322.72 3269.56 108.28 o 5 10 1 3190.18 3398.59 108.10 o 6 10 1 3742.72 3367.43 187.29 o 7 10 1 3390.23 3554.91 136.98 o 8 10 1 601.89 743.93 90.36 o 9 10 1 12784.88 12934.36 280.20 o 10 10 1 1276.13 1366.13 117.29 o 1 11 1 4806.38 4649.42 273.20 o 2 11 1 17188.56 16602.21 396.80 o 3 11 1 63643.84 62136.92 787.77 o 4 11 1 15957.82 16580.66 338.19 o 5 11 1 42162.00 42729.15 540.27 o 6 11 1 14192.09 14844.67 454.74 o 7 11 1 14811.33 14752.68 341.49 o 8 11 1 503.06 424.23 72.11 o 9 11 1 2005.42 1832.28 97.65 o 10 11 1 1477.49 1623.05 145.38 o 0 12 1 42377.48 40811.07 1045.55 o 1 12 1 85810.54 78717.73 1753.42 o 2 12 1 373.53 455.64 63.13 o 3 12 1 882.64 1030.18 120.73 o 4 12 1 104.11 276.52 98.79 o 5 12 1 2020.67 2223.73 118.16 o 6 12 1 2804.06 3036.56 155.71 o 7 12 1 1625.89 1784.62 118.09 o 8 12 1 11546.07 12013.25 266.56 o 9 12 1 48124.30 48754.33 1186.00 o 1 13 1 63208.86 58262.89 1810.10 o 2 13 1 34402.01 32005.96 899.22 o 3 13 1 9210.42 9303.78 284.94 o 4 13 1 3199.24 3188.82 308.00 o 5 13 1 10823.19 11389.49 368.76 o 6 13 1 7962.57 8035.98 176.18 o 7 13 1 46993.50 48110.55 672.60 o 8 13 1 12976.45 12933.15 265.57 o 0 14 1 2678.24 2423.32 185.93 o 1 14 1 9301.81 8808.40 355.47 o 2 14 1 21391.34 20928.11 459.99 o 3 14 1 95788.94 94259.85 2136.82 o 4 14 1 8766.98 9426.16 394.61 o 5 14 1 20209.33 21498.94 528.09 o 6 14 1 63869.02 65589.30 838.10 o 7 14 1 70496.79 70083.34 996.76 o 8 14 1 7132.88 6203.27 298.67 o 1 15 1 25298.53 23722.53 432.15 o 2 15 1 11407.86 10410.49 302.17 o 3 15 1 656.16 876.64 133.23 o 4 15 1 3575.19 4132.75 210.38 o 5 15 1 18758.62 19091.46 462.99 o 6 15 1 100.67 307.23 66.46 o 7 15 1 17508.73 16585.20 597.18 o 0 16 1 50515.82 49660.67 986.11 o 1 16 1 48363.64 48628.91 684.36 o 2 16 1 4541.63 4660.53 187.85 o 3 16 1 2425.06 2734.03 138.33 o 4 16 1 238.61 459.37 87.10 o 5 16 1 855.55 1013.33 86.04 o 6 16 1 1909.34 1862.74 127.52 o 1 17 1 8962.25 8827.34 212.19 o 2 17 1 11108.72 11081.33 234.09 o 3 17 1 22964.13 23289.26 520.85 o 4 17 1 3364.26 3721.03 164.05 o 5 17 1 7600.02 7419.85 155.44 o 0 18 1 27398.62 28129.27 577.09 o 1 18 1 25385.17 25636.33 376.99 o 2 18 1 101.69 144.01 75.30 o 3 18 1 7783.78 8208.51 238.48 o 4 18 1 947.07 1010.43 54.27 o 1 19 1 14399.43 14401.71 316.17 o 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34171.24 34170.37 446.03 o 6 2 2 5694.23 5400.68 205.89 o 7 2 2 104482.61 101924.69 710.94 o 8 2 2 922.02 896.13 57.17 o 9 2 2 23209.13 23436.56 290.73 o 10 2 2 346.62 368.71 49.56 o 11 2 2 16670.12 16886.89 272.21 o 12 2 2 5842.29 5555.76 185.06 o 1 3 2 21146.02 21352.73 239.82 o 2 3 2 564.13 558.52 37.85 o 3 3 2 269880.97 265529.06 1782.92 o 4 3 2 23610.22 24005.94 362.63 o 5 3 2 137250.30 132146.42 1333.74 o 6 3 2 5005.92 5107.66 207.02 o 7 3 2 17663.89 17901.60 228.20 o 8 3 2 666.45 759.20 69.86 o 9 3 2 6010.16 5893.44 132.77 o 10 3 2 1028.22 1080.33 62.80 o 11 3 2 20381.41 20611.20 345.17 o 12 3 2 3054.14 2882.31 178.68 o 0 4 2 2014.07 2109.18 134.48 o 1 4 2 1258.31 1335.14 58.96 o 2 4 2 89675.48 89176.82 814.10 o 3 4 2 93044.69 91462.20 855.88 o 4 4 2 8108.46 8139.36 224.41 o 5 4 2 14943.75 14994.23 386.35 o 6 4 2 15884.85 15701.04 414.35 o 7 4 2 53945.39 53136.99 426.15 o 8 4 2 50.16 104.39 45.02 o 9 4 2 14974.04 14947.13 261.18 o 10 4 2 103.81 146.21 41.74 o 11 4 2 10997.07 11318.50 204.85 o 1 5 2 152936.83 148825.27 1260.85 o 2 5 2 81219.68 81941.10 989.48 o 3 5 2 203580.50 203893.19 1757.76 o 4 5 2 1688.34 1676.26 120.70 o 5 5 2 142.09 171.53 79.77 o 6 5 2 12231.85 12060.75 256.51 o 7 5 2 162944.22 157757.05 1085.06 o 8 5 2 14187.69 14252.27 235.12 o 9 5 2 23.47 171.84 53.17 o 10 5 2 14254.00 14449.47 249.48 o 11 5 2 103198.78 102286.94 1622.56 o 0 6 2 15754.88 14969.24 428.89 o 1 6 2 23928.90 25448.96 473.27 o 2 6 2 13201.44 13936.38 384.94 o 3 6 2 263993.22 262513.53 2583.39 o 4 6 2 3893.15 4192.02 218.85 o 5 6 2 57970.29 57273.19 946.31 o 6 6 2 26630.47 26266.25 277.80 o 7 6 2 39991.89 39377.01 396.25 o 8 6 2 78.91 173.26 48.93 o 9 6 2 11814.22 12049.52 226.64 o 10 6 2 2659.94 2755.25 109.72 o 11 6 2 12952.49 13353.73 247.37 o 1 7 2 15592.32 16154.99 314.55 o 2 7 2 58.19 205.39 77.00 o 3 7 2 76035.98 77229.03 1168.75 o 4 7 2 36553.37 35999.00 702.00 o 5 7 2 220377.80 214470.41 2667.49 o 6 7 2 7319.55 7353.21 139.96 o 7 7 2 40.57 125.12 45.50 o 8 7 2 5937.38 5961.51 149.18 o 9 7 2 1947.76 1949.43 93.04 o 10 7 2 951.94 998.82 66.37 o 11 7 2 505.42 555.09 71.16 o 0 8 2 5049.04 4540.84 266.35 o 1 8 2 121626.81 119215.54 2303.90 o 2 8 2 6402.31 6998.49 327.28 o 3 8 2 17850.96 18807.78 611.20 o 4 8 2 170.58 154.52 102.54 o 5 8 2 10629.43 11057.15 218.10 o 6 8 2 2990.51 3059.57 109.21 o 7 8 2 18309.65 18658.02 278.29 o 8 8 2 3566.17 3574.85 116.00 o 9 8 2 56927.40 57711.92 650.42 o 10 8 2 6625.14 6813.10 165.59 o 1 9 2 7028.70 6646.85 280.01 o 2 9 2 4887.04 5372.69 365.73 o 3 9 2 7277.12 6773.41 384.09 o 4 9 2 6793.62 6801.99 201.08 o 5 9 2 29304.74 28860.20 356.34 o 6 9 2 259.40 290.95 54.43 o 7 9 2 4466.80 4297.50 175.84 o 8 9 2 427.12 538.15 61.59 o 9 9 2 652.12 770.20 84.66 o 10 9 2 156.30 130.79 57.73 o 0 10 2 56368.51 56058.66 2167.32 o 1 10 2 206665.89 202721.80 3115.45 o 2 10 2 2043.48 2099.31 252.54 o 3 10 2 16575.64 16755.12 359.73 o 4 10 2 16628.44 16576.96 251.62 o 5 10 2 2258.03 2376.02 97.69 o 6 10 2 153.60 196.71 60.00 o 7 10 2 10112.00 9764.44 232.59 o 8 10 2 27683.23 27213.28 482.21 o 9 10 2 172390.52 169946.91 2195.12 o 10 10 2 16495.01 16302.13 359.05 o 1 11 2 77261.26 72173.23 1449.25 o 2 11 2 8472.01 8193.59 205.55 o 3 11 2 3412.80 3749.93 197.32 o 4 11 2 22514.94 22423.27 405.61 o 5 11 2 90946.82 90569.38 1015.23 o 6 11 2 4240.17 4573.53 177.16 o 7 11 2 22272.26 22140.31 432.33 o 8 11 2 9781.91 9836.57 252.66 o 9 11 2 546.92 580.65 77.95 o 0 12 2 53.06 160.85 73.81 o 1 12 2 11001.10 10450.79 403.79 o 2 12 2 10689.64 10011.45 282.67 o 3 12 2 104913.65 102782.12 1529.27 o 4 12 2 7905.68 8712.86 525.46 o 5 12 2 19899.08 20465.51 405.80 o 6 12 2 9317.61 9476.21 325.55 o 7 12 2 77579.91 77542.63 1005.31 o 8 12 2 498.55 537.38 66.68 o 9 12 2 246.06 396.17 61.12 o 1 13 2 24732.78 22942.84 425.71 o 2 13 2 16491.44 16047.89 519.85 o 3 13 2 54797.84 52682.91 1195.55 o 4 13 2 2475.89 2675.38 187.49 o 5 13 2 10366.85 10914.73 292.41 o 6 13 2 6642.98 6922.89 196.27 o 7 13 2 40054.92 40194.18 586.17 o 8 13 2 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1 25 4676.58 4671.45 128.79 o 2 1 25 1300.43 1228.19 59.08 o 3 1 25 24976.16 23466.65 516.98 o 4 1 25 45258.39 42073.81 1070.60 o 0 2 25 76153.95 76203.66 1105.56 o 1 2 25 11476.63 11189.20 222.09 o 2 2 25 5085.27 4839.94 105.23 o 3 2 25 2137.10 1940.51 82.26 o 4 2 25 7388.32 6966.93 317.25 o 1 3 25 990.80 1148.51 64.97 o 2 3 25 63654.32 61894.62 635.49 o 3 3 25 8758.33 8296.87 180.29 o 4 3 25 13901.33 13154.07 455.45 o 0 4 25 2826.44 2673.42 135.15 o 1 4 25 26524.03 26199.58 394.71 o 2 4 25 21493.12 20618.72 299.54 o 3 4 25 6740.11 6840.62 180.95 o 1 5 25 1440.92 1417.42 72.70 o 2 5 25 1369.27 1227.17 62.81 o 3 5 25 209.28 197.76 54.96 o 0 6 25 2474.09 2478.14 133.02 o 1 6 25 24935.43 23703.58 310.98 o 2 6 25 6925.58 7029.36 220.35 o 1 7 25 561.67 664.72 95.98 o 0 0 26 112660.74 112615.59 1802.15 o 1 0 26 6813.06 6838.88 295.75 o 2 0 26 14921.71 14373.82 250.13 o 1 1 26 22778.49 21888.26 262.65 o 2 1 26 857.99 818.63 46.75 o 0 2 26 10126.11 10470.98 215.94 o 1 2 26 1440.96 1480.78 67.84 o 2 2 26 25022.40 23920.13 301.81 o 1 3 26 2763.79 2728.05 78.63 o 2 3 26 12693.37 12421.58 220.45 o 0 4 26 8.28 47.30 50.99 o 1 4 26 5659.59 5469.12 123.39 o 2 4 26 8403.06 7742.50 335.70 o 1 5 26 18071.93 17171.89 516.18 o