#------------------------------------------------------------------------------ #$Date: 2011-09-28 14:24:46 +0000 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://cod.ibt.lt/cod/hkl/2/01/37/2013751.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_2013751_Fobs loop_ _publ_author_name 'Benmerad, Belkacem' 'Guehria-La\"idoudi, Acoura' 'Dahaoui, Slimane' 'Lecomte, Claude' _publ_section_title ; A polynuclear coordination glutarate of lanthanum(III) with an uncommon cage feature ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m119 _journal_page_last m122 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.755 _cell_angle_gamma 90.000 _cell_length_a 11.4382 _cell_length_b 13.8692 _cell_length_c 15.6355 _exptl_crystal_F_000 1460.00 _reflns_d_resolution_high 0.6615 _[local]_cod_data_source_file dn1038Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' G3 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 394.65 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 52661.28 52479.36 896.16 o 4 0 0 2962.12 3159.56 66.62 o 6 0 0 153.47 178.44 47.58 o 8 0 0 769.26 927.09 125.30 o 10 0 0 19006.37 20605.36 658.24 o 12 0 0 21186.30 22774.39 784.34 o 14 0 0 3512.20 4101.72 364.81 o 16 0 0 11.01 0.00 756.58 o 2 1 0 387.28 379.88 16.65 o 3 1 0 2534.04 2707.52 42.03 o 4 1 0 3483.24 3181.77 57.89 o 5 1 0 327.69 283.92 27.76 o 6 1 0 2724.77 2771.76 65.03 o 7 1 0 6.71 42.83 22.21 o 8 1 0 2695.47 2585.39 104.68 o 9 1 0 3584.71 3709.16 126.89 o 10 1 0 2222.40 2432.32 157.82 o 11 1 0 19232.09 20060.53 506.77 o 12 1 0 0.02 9.52 114.99 o 13 1 0 7768.52 7518.24 287.88 o 14 1 0 705.84 689.96 168.92 o 15 1 0 358.25 137.99 180.82 o 16 1 0 75.44 514.70 428.25 o 1 2 0 12678.52 13318.70 238.71 o 2 2 0 1335.37 1436.24 28.55 o 3 2 0 5601.77 6100.24 88.03 o 4 2 0 89.19 61.86 24.58 o 5 2 0 567.23 603.52 29.34 o 6 2 0 2167.33 2234.85 60.27 o 7 2 0 10384.69 10447.81 168.13 o 8 2 0 59.40 0.00 88.82 o 9 2 0 4594.41 4472.88 157.82 o 10 2 0 4806.18 4594.21 184.78 o 11 2 0 1531.38 1403.72 141.96 o 12 2 0 4078.72 3730.57 189.54 o 13 2 0 1159.32 992.12 163.37 o 14 2 0 793.70 552.76 174.47 o 15 2 0 477.22 665.38 206.20 o 16 2 0 8.71 28.55 413.19 o 1 3 0 746.06 752.62 22.21 o 2 3 0 16883.59 15785.92 207.78 o 3 3 0 2255.55 2456.12 48.38 o 4 3 0 43873.88 44176.78 524.21 o 5 3 0 10167.17 10444.64 141.17 o 6 3 0 301.92 298.19 30.93 o 7 3 0 5776.09 5526.86 114.99 o 8 3 0 9132.24 9894.25 215.71 o 9 3 0 304.73 145.13 101.51 o 10 3 0 9873.43 10919.68 285.50 o 11 3 0 4.30 47.58 97.55 o 12 3 0 198.23 299.78 131.65 o 13 3 0 215.16 157.82 157.03 o 14 3 0 1500.55 1714.60 191.92 o 15 3 0 71.64 110.24 172.09 o 16 3 0 271.40 233.16 921.54 o 0 4 0 155746.77 154928.05 2265.78 o 1 4 0 5183.16 5767.95 77.72 o 2 4 0 78.41 83.27 24.58 o 3 4 0 28935.22 30208.56 389.39 o 4 4 0 13703.63 14343.34 184.78 o 5 4 0 6217.31 6233.48 98.34 o 6 4 0 4370.20 4153.27 89.62 o 7 4 0 8255.97 8346.99 172.09 o 8 4 0 4083.66 4007.35 128.48 o 9 4 0 13131.70 13461.45 337.84 o 10 4 0 5979.68 6066.14 202.23 o 11 4 0 1566.62 1565.51 140.37 o 12 4 0 4383.68 4574.39 206.99 o 13 4 0 1324.85 1172.15 163.37 o 14 4 0 1754.65 1494.92 187.96 o 15 4 0 1052.39 1391.03 347.36 o 1 5 0 59138.40 59110.95 698.69 o 2 5 0 15483.76 14888.97 214.92 o 3 5 0 15154.66 15280.74 204.61 o 4 5 0 15921.57 15877.12 219.68 o 5 5 0 4527.71 4386.43 87.24 o 6 5 0 1657.21 1512.37 58.69 o 7 5 0 3244.91 3051.71 97.55 o 8 5 0 11588.21 11471.66 229.20 o 9 5 0 9162.64 9418.42 229.99 o 10 5 0 1876.42 1774.08 122.92 o 11 5 0 13320.41 13943.63 396.53 o 12 5 0 485.27 201.44 141.96 o 13 5 0 6073.03 6410.33 295.02 o 14 5 0 1145.32 1283.97 192.71 o 15 5 0 1004.11 532.94 493.29 o 0 6 0 121311.90 121402.09 1992.97 o 1 6 0 3.71 18.24 20.62 o 2 6 0 33340.51 32889.91 434.60 o 3 6 0 9760.95 9305.01 148.30 o 4 6 0 9449.50 9642.85 149.89 o 5 6 0 1534.57 1429.10 55.51 o 6 6 0 1749.18 1529.03 65.03 o 7 6 0 926.11 1087.29 80.89 o 8 6 0 1165.10 1007.98 87.24 o 9 6 0 4221.80 4201.65 141.17 o 10 6 0 17267.60 18059.63 432.22 o 11 6 0 14.31 0.00 112.61 o 12 6 0 7698.25 7784.71 323.57 o 13 6 0 138.55 248.23 164.16 o 14 6 0 2397.89 2291.95 225.23 o 15 6 0 389.73 214.13 720.10 o 1 7 0 37484.42 37756.94 473.46 o 2 7 0 79.64 52.34 23.79 o 3 7 0 2667.07 2469.60 53.93 o 4 7 0 329.83 255.37 42.03 o 5 7 0 4364.83 4332.50 103.10 o 6 7 0 4.07 58.69 78.51 o 7 7 0 1560.53 1816.91 98.34 o 8 7 0 241.11 53.14 67.41 o 9 7 0 4483.13 4704.45 160.99 o 10 7 0 61.66 7.14 107.06 o 11 7 0 6233.35 6141.48 266.47 o 12 7 0 110.14 23.79 151.48 o 13 7 0 2857.71 2990.64 226.02 o 14 7 0 6.05 62.65 214.92 o 0 8 0 1510.45 1516.34 55.51 o 1 8 0 122.43 76.13 30.93 o 2 8 0 1158.02 1163.42 46.00 o 3 8 0 2228.61 2270.54 55.51 o 4 8 0 4944.03 4977.26 93.58 o 5 8 0 639.95 525.80 65.82 o 6 8 0 6723.53 6303.27 183.20 o 7 8 0 153.33 205.40 68.20 o 8 8 0 2693.49 2471.98 122.13 o 9 8 0 1674.49 1500.48 97.55 o 10 8 0 424.42 496.46 122.13 o 11 8 0 1330.22 1340.28 149.10 o 12 8 0 629.49 762.13 168.13 o 13 8 0 40.35 154.65 189.54 o 14 8 0 0.65 164.16 293.43 o 1 9 0 1390.58 1378.34 45.20 o 2 9 0 5475.58 5268.32 101.51 o 3 9 0 7788.12 7603.10 138.79 o 4 9 0 6536.76 6154.17 151.48 o 5 9 0 14350.11 14320.34 278.37 o 6 9 0 283.76 193.51 71.38 o 7 9 0 8868.83 8960.82 228.40 o 8 9 0 4729.00 4221.47 167.34 o 9 9 0 2446.40 2203.92 135.61 o 10 9 0 3376.48 3521.99 176.85 o 11 9 0 119.02 114.20 130.06 o 12 9 0 40.15 0.00 202.23 o 13 9 0 83.76 0.00 241.88 o 14 9 0 391.49 1230.04 647.93 o 0 10 0 5153.57 4844.03 130.06 o 1 10 0 1942.36 1667.02 53.93 o 2 10 0 5346.63 5158.08 122.92 o 3 10 0 12145.72 12046.63 224.44 o 4 10 0 17755.72 17988.26 352.12 o 5 10 0 1118.21 1086.50 67.41 o 6 10 0 9308.93 9663.47 258.54 o 7 10 0 1622.88 1636.09 100.72 o 8 10 0 4230.49 4300.78 160.99 o 9 10 0 7255.70 7419.10 227.61 o 10 10 0 2150.86 2045.31 163.37 o 11 10 0 805.95 762.93 149.89 o 12 10 0 530.71 383.84 197.47 o 13 10 0 626.89 530.56 224.44 o 1 11 0 17187.72 17192.02 344.19 o 2 11 0 7344.52 7031.30 169.72 o 3 11 0 8998.49 8644.39 200.64 o 4 11 0 4967.94 4908.27 120.55 o 5 11 0 3760.14 3764.67 114.20 o 6 11 0 13.96 118.96 64.24 o 7 11 0 2738.13 2735.27 118.96 o 8 11 0 2596.01 2117.48 124.51 o 9 11 0 5277.56 5246.91 203.02 o 10 11 0 1545.63 1254.63 155.44 o 11 11 0 2489.60 2962.88 212.54 o 12 11 0 258.49 406.84 172.09 o 13 11 0 1241.28 742.31 541.66 o 0 12 0 10469.32 9390.66 320.40 o 1 12 0 2839.07 2707.52 98.34 o 2 12 0 3526.50 3863.01 138.79 o 3 12 0 3664.61 3827.32 127.68 o 4 12 0 10.41 0.00 61.86 o 5 12 0 984.90 926.30 65.03 o 6 12 0 1.30 0.00 66.62 o 7 12 0 157.98 108.65 80.10 o 8 12 0 135.12 32.52 103.89 o 9 12 0 1055.83 1070.64 130.86 o 10 12 0 2707.10 2493.39 211.75 o 11 12 0 3.93 0.00 148.30 o 12 12 0 1913.15 1567.09 226.82 o 1 13 0 1283.29 1711.43 111.03 o 2 13 0 269.32 318.81 61.07 o 3 13 0 374.57 393.36 75.34 o 4 13 0 126.98 200.64 72.17 o 5 13 0 3447.73 3749.60 151.48 o 6 13 0 67.44 0.00 95.17 o 7 13 0 2554.64 2736.07 172.09 o 8 13 0 50.28 7.93 131.65 o 9 13 0 68.88 231.57 152.27 o 10 13 0 115.10 43.62 172.89 o 11 13 0 1121.58 933.44 195.09 o 0 14 0 700.85 645.55 164.96 o 1 14 0 49.04 75.34 82.48 o 2 14 0 181.19 271.23 86.44 o 3 14 0 187.94 122.92 95.96 o 4 14 0 5549.96 6000.31 175.27 o 5 14 0 6.58 82.48 75.34 o 6 14 0 7392.84 7970.28 272.02 o 7 14 0 4.56 0.00 107.06 o 8 14 0 1564.69 1385.48 157.82 o 9 14 0 279.86 438.56 154.65 o 10 14 0 9.92 246.64 166.54 o 11 14 0 311.22 609.87 297.40 o 1 15 0 279.72 179.23 86.44 o 2 15 0 599.32 728.82 115.79 o 3 15 0 2863.91 3117.53 161.78 o 4 15 0 466.75 567.83 114.20 o 5 15 0 9148.05 9239.98 333.88 o 6 15 0 2.66 95.17 135.61 o 7 15 0 6353.72 6704.55 260.92 o 8 15 0 578.80 594.80 238.71 o 9 15 0 1216.28 1379.14 189.54 o 10 15 0 865.71 965.95 188.75 o 0 16 0 479.21 475.04 154.65 o 1 16 0 1182.54 1322.83 128.48 o 2 16 0 1774.81 1819.29 159.41 o 3 16 0 1793.42 1900.18 153.06 o 4 16 0 4333.81 4353.12 252.19 o 5 16 0 242.74 265.68 133.23 o 6 16 0 5225.57 5529.24 262.50 o 7 16 0 479.13 655.86 163.37 o 8 16 0 1378.73 1333.93 176.06 o 9 16 0 1099.05 933.44 251.40 o 1 17 0 1378.07 1333.93 184.78 o 2 17 0 1348.62 1415.62 179.23 o 3 17 0 978.32 899.33 214.92 o 4 17 0 1082.69 1071.43 153.85 o 5 17 0 831.39 443.32 144.34 o 6 17 0 2.41 0.00 159.41 o 7 17 0 279.81 318.02 157.03 o 8 17 0 611.69 544.04 180.03 o 0 18 0 1509.41 1577.40 337.05 o 1 18 0 662.91 448.08 173.68 o 2 18 0 215.30 38.86 199.85 o 3 18 0 1001.30 1172.94 171.30 o 4 18 0 76.53 0.00 144.34 o 5 18 0 397.42 623.35 214.92 o 6 18 0 259.61 267.26 182.40 o 7 18 0 195.10 0.00 200.64 o 1 19 0 31.23 157.03 215.71 o 2 19 0 771.22 844.61 204.61 o 3 19 0 502.51 723.27 224.44 o 4 19 0 577.43 245.85 202.23 o 5 19 0 1564.15 1849.42 218.89 o 0 20 0 47.01 152.27 282.33 o 1 20 0 44.44 58.69 207.78 o 2 20 0 362.86 248.23 202.23 o 3 20 0 182.62 143.54 225.23 o -15 0 1 2722.96 3184.15 319.60 o -13 0 1 781.49 567.04 180.03 o -11 0 1 1916.49 1886.70 245.06 o -9 0 1 1870.03 1884.32 153.06 o -7 0 1 23660.38 22687.15 434.60 o -5 0 1 44433.35 40432.73 685.21 o -3 0 1 71268.41 69519.91 1222.11 o 3 0 1 11160.82 10863.38 178.44 o 5 0 1 76082.23 80748.09 1404.51 o 7 0 1 39408.21 37854.49 738.34 o 9 0 1 5488.58 5501.48 281.54 o 11 0 1 30.35 223.64 182.40 o 13 0 1 6.31 12.69 228.40 o 15 0 1 619.64 675.69 437.77 o -16 1 1 1652.62 1291.11 622.55 o -15 1 1 926.60 756.58 217.30 o -14 1 1 1798.63 1590.09 172.09 o -13 1 1 3488.14 3446.65 190.34 o -12 1 1 63.37 0.00 111.03 o -11 1 1 3470.94 3920.11 189.54 o -10 1 1 1770.75 1751.88 133.23 o -9 1 1 2.43 42.83 71.38 o -8 1 1 12594.79 13095.85 256.16 o -7 1 1 27.49 42.03 28.55 o -6 1 1 31994.04 31950.13 401.29 o -5 1 1 2833.26 2950.19 53.14 o -4 1 1 27822.17 28099.02 344.98 o -3 1 1 27532.53 27033.93 315.64 o -2 1 1 24759.33 25215.44 318.02 o 2 1 1 1397.44 1851.80 31.72 o 3 1 1 2906.58 3213.49 53.14 o 4 1 1 9998.31 9571.48 132.44 o 5 1 1 105.06 42.83 30.14 o 6 1 1 51131.32 52239.06 714.55 o 7 1 1 2523.96 2433.12 80.10 o 8 1 1 14853.37 14566.98 339.43 o 9 1 1 4210.26 4270.64 146.72 o 10 1 1 1651.48 1687.64 149.10 o 11 1 1 2089.45 1774.88 143.54 o 12 1 1 54.49 0.00 114.99 o 13 1 1 101.33 0.00 138.79 o 14 1 1 0.78 0.00 169.72 o 15 1 1 135.00 184.78 217.30 o -16 2 1 660.93 385.43 493.29 o -15 2 1 356.16 403.67 179.23 o -14 2 1 8071.90 8533.36 331.50 o -13 2 1 11.10 37.27 133.23 o -12 2 1 6319.14 6267.58 242.68 o -11 2 1 583.03 655.86 117.37 o -10 2 1 4532.22 4220.68 153.85 o -9 2 1 3.71 38.07 42.03 o -8 2 1 1319.82 1369.62 86.44 o -7 2 1 5721.12 5607.75 105.48 o -6 2 1 1134.30 1009.57 41.24 o -5 2 1 21186.98 20668.01 260.92 o -4 2 1 25784.13 24838.73 327.54 o -3 2 1 18799.04 17893.09 222.85 o -2 2 1 60757.96 61586.10 976.26 o -1 2 1 881.84 832.72 24.58 o 0 2 1 64676.58 66679.95 1142.01 o 1 2 1 257.95 311.67 14.28 o 2 2 1 199.71 298.98 20.62 o 3 2 1 13.83 3.17 19.83 o 4 2 1 1362.43 1619.43 41.24 o 5 2 1 4937.65 4580.73 70.58 o 6 2 1 1752.84 1863.70 58.69 o 7 2 1 6223.22 5833.77 142.75 o 8 2 1 11626.86 12072.01 282.33 o 9 2 1 2370.29 2285.61 126.10 o 10 2 1 13908.85 14045.15 360.05 o 11 2 1 139.18 56.31 117.37 o 12 2 1 2532.99 2563.97 161.78 o 13 2 1 171.17 196.68 177.65 o 14 2 1 11.55 118.96 157.82 o 15 2 1 78.74 0.00 375.12 o -16 3 1 9.50 0.00 578.14 o -15 3 1 3688.82 3570.37 251.40 o -14 3 1 60.04 83.27 195.09 o -13 3 1 11612.35 12611.29 406.84 o -12 3 1 1211.48 904.09 137.20 o -11 3 1 6424.41 7204.98 257.75 o -10 3 1 1025.22 954.85 78.51 o -9 3 1 27.49 2.38 73.75 o -8 3 1 2903.19 3026.33 118.17 o -7 3 1 831.35 758.96 50.76 o -6 3 1 547.63 551.97 33.31 o -5 3 1 2609.40 2620.28 53.93 o -4 3 1 5287.63 5242.94 88.82 o -3 3 1 44252.86 41418.51 654.28 o -2 3 1 1506.91 1426.72 35.69 o -1 3 1 74261.88 71636.59 874.75 o 0 3 1 12452.40 12508.19 153.06 o 1 3 1 7761.79 6751.35 100.72 o 2 3 1 5186.95 5150.94 80.10 o 3 3 1 5005.86 5285.77 91.20 o 4 3 1 859.32 827.16 38.86 o 5 3 1 1232.03 1282.38 45.20 o 6 3 1 872.21 904.88 38.86 o 7 3 1 4270.72 4297.61 125.30 o 8 3 1 74.62 38.07 73.75 o 9 3 1 17421.85 17428.35 373.53 o 10 3 1 888.39 712.96 113.41 o 11 3 1 11084.34 11815.85 333.09 o 12 3 1 941.47 789.89 149.10 o 13 3 1 1192.03 1104.74 177.65 o 14 3 1 176.98 156.23 188.75 o 15 3 1 174.13 343.40 392.57 o -16 4 1 382.70 266.47 481.39 o -15 4 1 472.52 810.51 219.68 o -14 4 1 6041.73 5937.66 291.05 o -13 4 1 393.84 201.44 153.85 o -12 4 1 5008.31 4998.68 236.33 o -11 4 1 315.78 126.89 123.72 o -10 4 1 1817.75 2025.48 122.92 o -9 4 1 1095.23 1012.74 86.44 o -8 4 1 710.07 688.38 69.00 o -7 4 1 6152.56 6043.93 131.65 o -6 4 1 0.82 0.00 30.14 o -5 4 1 2755.12 2302.26 57.10 o -4 4 1 39125.77 38603.13 513.11 o -3 4 1 12482.01 11607.27 183.99 o -2 4 1 65775.71 64238.89 911.23 o -1 4 1 9706.88 9248.70 113.41 o 0 4 1 14966.68 15861.26 177.65 o 1 4 1 6581.15 7280.32 99.13 o 2 4 1 1824.43 1798.67 42.03 o 3 4 1 100.41 139.58 27.76 o 4 4 1 5245.74 4883.68 81.69 o 5 4 1 17424.53 17381.56 245.85 o 6 4 1 76.86 82.48 41.24 o 7 4 1 8038.81 7757.74 164.16 o 8 4 1 5574.18 5846.46 176.85 o 9 4 1 1724.98 1983.45 137.20 o 10 4 1 11438.35 12004.59 320.40 o 11 4 1 1060.15 1015.12 130.06 o 12 4 1 1234.47 1345.83 149.89 o 13 4 1 355.01 300.57 160.20 o 14 4 1 135.49 409.22 186.37 o 15 4 1 276.55 414.77 406.05 o -15 5 1 475.77 287.09 249.02 o -14 5 1 894.06 505.97 212.54 o -13 5 1 2316.79 2521.15 186.37 o -12 5 1 14.97 166.54 119.75 o -11 5 1 184.67 50.76 114.20 o -10 5 1 7.16 173.68 92.79 o -9 5 1 35.26 139.58 83.27 o -8 5 1 2848.80 2805.86 98.34 o -7 5 1 3326.38 3023.95 100.72 o -6 5 1 12531.49 11401.87 191.92 o -5 5 1 0.85 0.00 31.72 o -4 5 1 40863.23 41773.80 562.28 o -3 5 1 28312.74 27562.90 375.91 o -2 5 1 13175.51 13099.82 189.54 o -1 5 1 10077.77 9933.11 118.17 o 0 5 1 225.36 239.51 17.45 o 1 5 1 6010.37 6426.98 97.55 o 2 5 1 20946.86 20740.18 279.16 o 3 5 1 11159.47 11259.12 160.20 o 4 5 1 6362.42 5694.99 102.31 o 5 5 1 6069.04 6061.38 115.79 o 6 5 1 30986.22 31460.02 479.01 o 7 5 1 511.34 503.60 65.03 o 8 5 1 19028.88 19239.71 376.70 o 9 5 1 7027.46 6967.06 195.89 o 10 5 1 2053.25 1950.14 140.37 o 11 5 1 513.21 348.95 122.13 o 12 5 1 89.65 145.13 162.58 o 13 5 1 359.39 280.74 191.13 o 14 5 1 159.38 0.00 182.40 o 15 5 1 839.54 1544.09 781.17 o -15 6 1 2377.28 1900.97 613.83 o -14 6 1 0.36 0.00 210.95 o -13 6 1 103.89 302.16 141.96 o -12 6 1 19.52 0.00 132.44 o -11 6 1 1335.24 1165.01 126.89 o -10 6 1 2320.46 2445.01 128.48 o -9 6 1 153.18 121.34 65.82 o -8 6 1 2844.24 2915.30 96.75 o -7 6 1 3148.37 2966.85 105.48 o -6 6 1 10625.23 9938.67 180.82 o -5 6 1 37013.45 35292.89 505.18 o -4 6 1 2172.56 2177.75 56.31 o -3 6 1 67287.62 66455.51 909.64 o -2 6 1 595.44 660.62 26.96 o -1 6 1 87.12 47.58 21.41 o 0 6 1 21276.15 22984.55 283.92 o 1 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