#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/52/2225268.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_2225268_Fobs loop_ _publ_author_name 'de Souza, Marcus V. N.' 'Howie, R. Alan' 'Tiekink, Edward R. T.' 'Wardell, James L.' 'Wardell, Solange M. S. V.' 'Kaiser, Carlos R.' _publ_section_title ; 7-Chloro-4-[(E)-2-(2-methoxybenzylidene)hydrazin-1-yl]quinoline monohydrate ; _journal_coeditor_code HB5340 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o698 _journal_page_last o699 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.639 _cell_angle_gamma 90.000 _cell_length_a 3.9202 _cell_length_b 24.5084 _cell_length_c 16.1212 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hb5340Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pqui177 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.40 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 388.52 349.30 28.11 o 2 0 0 7.23 6.83 7.89 o 3 0 0 1166.30 1300.92 146.67 o 4 0 0 1108.93 1268.84 125.96 o 1 1 0 3132.65 3255.56 84.52 o 2 1 0 0.30 -6.36 4.24 o 3 1 0 215.85 207.09 14.65 o 4 1 0 154.48 50.40 36.55 o 1 2 0 12005.75 12132.56 291.63 o 2 2 0 2743.96 2822.01 73.73 o 3 2 0 928.63 1058.66 37.92 o 4 2 0 225.95 152.67 40.32 o 1 3 0 2101.67 2214.15 55.74 o 2 3 0 0.35 -3.94 5.70 o 3 3 0 10.66 12.13 11.25 o 4 3 0 420.64 442.60 44.17 o 0 4 0 3433.56 3453.47 92.34 o 1 4 0 1149.57 1042.92 47.77 o 2 4 0 30.86 51.99 11.94 o 4 4 0 49.12 13.42 77.61 o 1 5 0 294.94 303.96 18.97 o 2 5 0 113.16 144.30 9.65 o 3 5 0 0.38 12.89 34.18 o 4 5 0 37.47 243.91 91.63 o 0 6 0 1213.61 1295.63 39.96 o 1 6 0 2300.91 2244.91 59.62 o 2 6 0 499.74 442.77 18.89 o 3 6 0 223.66 252.15 21.79 o 4 6 0 198.47 168.78 27.66 o 1 7 0 0.52 8.52 15.98 o 2 7 0 451.82 480.16 19.25 o 3 7 0 1.23 40.55 21.02 o 4 7 0 33.16 128.40 47.01 o 0 8 0 9638.77 9858.02 259.47 o 1 8 0 76.89 51.80 17.32 o 2 8 0 1541.60 1612.35 46.81 o 3 8 0 1038.04 1082.21 36.24 o 4 8 0 379.91 451.41 39.16 o 1 9 0 652.02 740.99 27.32 o 2 9 0 170.99 176.84 13.84 o 3 9 0 108.19 112.85 9.17 o 4 9 0 251.28 289.27 31.70 o 0 10 0 2629.75 2751.99 124.38 o 1 10 0 282.99 327.78 27.59 o 2 10 0 27.61 -5.09 9.72 o 3 10 0 0.01 -4.99 13.55 o 4 10 0 21.74 -10.81 28.88 o 1 11 0 3510.69 3692.04 83.30 o 2 11 0 23.68 23.83 12.04 o 3 11 0 254.90 263.43 15.49 o 4 11 0 223.78 348.34 88.13 o 0 12 0 0.11 0.48 21.57 o 1 12 0 469.41 325.62 25.59 o 2 12 0 273.04 198.76 24.69 o 3 12 0 226.28 210.81 23.42 o 4 12 0 277.29 304.62 54.91 o 1 13 0 77.56 63.47 10.91 o 2 13 0 10.31 -25.55 17.03 o 3 13 0 286.87 310.58 25.93 o 4 13 0 459.70 438.29 57.58 o 0 14 0 471.43 289.64 25.88 o 1 14 0 697.03 697.64 27.56 o 2 14 0 160.14 218.40 13.34 o 3 14 0 232.03 257.88 31.02 o 4 14 0 216.07 256.01 76.94 o 1 15 0 106.39 96.19 21.97 o 2 15 0 1.42 25.04 11.70 o 3 15 0 46.50 67.20 34.13 o 0 16 0 855.35 878.65 60.10 o 1 16 0 299.70 218.74 26.31 o 2 16 0 202.99 168.85 22.10 o 3 16 0 11.24 17.23 41.17 o 1 17 0 159.85 208.86 35.40 o 2 17 0 4.74 -7.60 15.09 o 3 17 0 43.38 57.82 39.09 o 0 18 0 185.25 154.00 36.75 o 1 18 0 2.19 -34.30 24.34 o 2 18 0 53.38 86.12 25.73 o 3 18 0 13.78 20.76 22.87 o 1 19 0 184.98 266.97 29.67 o 2 19 0 12.11 -13.50 22.10 o 3 19 0 242.79 185.78 34.64 o 0 20 0 381.26 379.89 35.99 o 1 20 0 55.42 84.88 39.37 o 2 20 0 118.56 101.56 29.05 o 3 20 0 196.39 208.44 43.52 o 1 21 0 33.60 15.14 32.85 o 2 21 0 311.53 268.69 44.05 o 3 21 0 0.45 -11.40 27.32 o 0 22 0 1994.86 2134.08 103.94 o 1 22 0 0.16 68.34 37.04 o 2 22 0 156.82 127.72 25.39 o 3 22 0 197.18 240.63 35.32 o 1 23 0 95.11 93.18 25.28 o 2 23 0 1.17 -18.54 22.68 o 0 24 0 253.56 202.99 60.99 o 1 24 0 47.95 110.05 44.83 o 2 24 0 35.70 -6.12 31.58 o 1 25 0 5.00 -43.92 29.28 o 2 25 0 1.81 58.83 40.50 o 0 26 0 167.99 97.12 37.44 o 1 26 0 362.34 302.14 41.30 o 2 26 0 166.49 51.92 32.26 o 1 27 0 54.75 31.94 26.92 o 1 28 0 320.29 393.24 44.35 o -4 1 1 2.95 15.22 58.94 o -3 1 1 343.69 296.26 13.90 o -2 1 1 829.14 737.79 25.72 o -1 1 1 237.91 219.16 15.91 o 1 1 1 1144.27 1190.60 41.90 o 2 1 1 18.32 4.83 10.75 o 3 1 1 19.36 -1.62 25.87 o 4 1 1 17.59 18.04 42.08 o -4 2 1 65.31 132.52 70.44 o -3 2 1 12.14 20.51 10.58 o -2 2 1 260.57 317.60 17.22 o -1 2 1 5403.24 5602.50 125.31 o 1 2 1 6884.26 6940.83 145.42 o 2 2 1 903.43 916.88 37.87 o 3 2 1 9.25 62.62 24.14 o 4 2 1 67.50 72.19 29.28 o -4 3 1 1.39 138.53 60.08 o -3 3 1 239.90 219.81 13.58 o -2 3 1 1615.49 1680.81 47.96 o -1 3 1 31874.43 31579.27 732.67 o 1 3 1 1146.60 1061.54 27.40 o 2 3 1 226.71 221.77 33.22 o 3 3 1 119.82 151.70 11.80 o 4 3 1 449.04 325.16 69.06 o -4 4 1 35.93 220.94 70.71 o -3 4 1 2.02 8.98 5.23 o -2 4 1 194.66 193.27 16.68 o -1 4 1 1430.26 1533.35 40.08 o 0 4 1 108.21 114.01 9.02 o 1 4 1 337.30 348.70 15.93 o 2 4 1 12.12 13.74 11.54 o 3 4 1 73.47 101.34 14.31 o 4 4 1 240.81 280.21 90.71 o -3 5 1 427.10 417.18 17.30 o -2 5 1 4444.71 4560.69 115.94 o -1 5 1 493.75 539.10 22.90 o 0 5 1 1799.46 1708.52 38.71 o 1 5 1 1578.50 1463.44 43.49 o 2 5 1 111.70 130.12 7.14 o 3 5 1 111.17 92.59 23.18 o 4 5 1 158.06 206.64 41.93 o -4 6 1 82.62 110.16 52.78 o -3 6 1 54.67 54.03 7.57 o -2 6 1 435.65 406.92 16.62 o -1 6 1 1065.38 964.70 30.93 o 0 6 1 386.91 398.28 17.66 o 1 6 1 25.97 10.51 14.82 o 2 6 1 42.82 54.75 9.18 o 3 6 1 187.05 220.07 20.37 o 4 6 1 4.33 -21.56 14.38 o -4 7 1 169.01 154.55 28.72 o -3 7 1 731.48 701.53 27.67 o -2 7 1 571.35 510.83 18.61 o -1 7 1 67.41 29.91 15.86 o 0 7 1 3554.74 3434.68 70.75 o 1 7 1 760.11 746.91 25.64 o 2 7 1 1328.30 1254.95 35.64 o 3 7 1 488.49 570.83 51.21 o 4 7 1 336.05 214.00 59.85 o -4 8 1 141.05 106.62 73.92 o -3 8 1 156.32 146.25 13.51 o -2 8 1 627.98 674.65 25.05 o -1 8 1 247.29 161.18 18.75 o 0 8 1 227.74 222.31 31.66 o 1 8 1 14.36 5.94 9.47 o 2 8 1 114.29 81.36 18.58 o 3 8 1 5.93 -10.77 15.99 o 4 8 1 11.90 -15.30 34.04 o -4 9 1 5.61 -30.84 90.65 o -3 9 1 12.03 11.70 8.43 o -2 9 1 12.40 -7.67 15.95 o -1 9 1 36.34 24.99 17.11 o 0 9 1 551.54 529.10 19.52 o 1 9 1 6826.38 7252.37 161.09 o 2 9 1 732.36 718.31 26.26 o 3 9 1 53.05 43.32 18.37 o 4 9 1 155.22 228.78 30.92 o -4 10 1 10.87 -31.22 22.13 o -3 10 1 133.31 153.79 21.71 o -2 10 1 100.40 165.14 18.13 o -1 10 1 2311.89 2519.40 66.44 o 0 10 1 806.41 663.66 21.65 o 1 10 1 1321.48 1336.10 35.12 o 2 10 1 3.57 22.15 9.70 o 3 10 1 2.18 2.57 9.02 o 4 10 1 1707.95 1959.71 104.01 o -4 11 1 270.73 230.05 37.74 o -3 11 1 301.22 246.73 24.79 o -2 11 1 150.60 114.16 15.24 o -1 11 1 2296.37 2810.59 67.54 o 0 11 1 2239.50 2512.65 55.73 o 1 11 1 531.10 595.84 22.89 o 2 11 1 1.02 -3.28 12.72 o 3 11 1 7.13 -1.51 8.90 o 4 11 1 216.36 128.02 50.19 o -4 12 1 82.60 383.01 84.86 o -3 12 1 7.55 4.94 14.01 o -2 12 1 29.67 33.92 17.70 o -1 12 1 22.73 57.73 17.46 o 0 12 1 620.99 682.76 28.60 o 1 12 1 3016.79 3152.57 75.05 o 2 12 1 96.05 125.92 20.56 o 3 12 1 55.17 51.58 10.50 o 4 12 1 66.58 63.97 51.15 o -4 13 1 494.75 468.25 74.25 o -3 13 1 759.91 668.69 40.69 o -2 13 1 216.82 254.23 27.57 o -1 13 1 381.04 415.36 30.13 o 0 13 1 7769.75 8571.00 183.73 o 1 13 1 1025.84 899.66 38.34 o 2 13 1 13.26 -13.98 13.35 o 3 13 1 40.99 22.18 12.86 o 4 13 1 89.41 164.13 48.62 o -4 14 1 65.70 55.87 54.96 o -3 14 1 2.22 -4.56 28.27 o -2 14 1 48.61 66.73 15.16 o -1 14 1 1104.02 1133.26 47.50 o 0 14 1 108.95 161.14 25.22 o 1 14 1 49.96 34.76 28.74 o 2 14 1 4.72 19.15 16.32 o 3 14 1 8.10 1.39 15.82 o 4 14 1 66.53 98.91 38.23 o -3 15 1 217.67 237.30 33.02 o -2 15 1 1278.53 1157.10 48.53 o -1 15 1 890.89 855.12 34.50 o 0 15 1 249.23 226.37 19.92 o 1 15 1 558.01 437.57 23.44 o 2 15 1 352.30 324.08 22.47 o 3 15 1 421.36 377.34 39.26 o -3 16 1 113.02 159.99 33.19 o -2 16 1 12.58 53.47 21.02 o -1 16 1 461.29 515.34 26.32 o 0 16 1 186.32 198.96 18.38 o 1 16 1 1.10 -3.36 20.09 o 2 16 1 261.87 303.87 27.03 o 3 16 1 201.38 50.74 49.54 o -3 17 1 7.85 30.90 25.46 o -2 17 1 104.92 105.83 16.51 o -1 17 1 0.45 -12.78 15.71 o 0 17 1 109.75 111.67 15.76 o 1 17 1 14.41 30.14 17.31 o 2 17 1 105.18 122.84 34.86 o 3 17 1 0.48 57.75 23.83 o -3 18 1 11.52 -40.55 27.03 o -2 18 1 56.11 96.58 16.27 o -1 18 1 2.96 24.74 18.94 o 0 18 1 26.33 87.26 25.62 o 1 18 1 1168.87 1281.89 51.60 o 2 18 1 278.09 438.05 42.09 o 3 18 1 11.25 73.74 34.77 o -3 19 1 256.72 173.61 36.69 o -2 19 1 896.96 748.89 39.13 o -1 19 1 125.62 199.28 36.88 o 0 19 1 178.40 177.24 21.43 o 1 19 1 2319.04 2181.64 90.75 o 2 19 1 72.54 125.08 30.07 o 3 19 1 43.40 14.70 26.59 o -3 20 1 22.52 52.85 33.55 o -2 20 1 2.36 14.61 32.60 o -1 20 1 152.51 113.83 40.27 o 0 20 1 35.60 20.50 17.75 o 1 20 1 276.47 273.77 38.42 o 2 20 1 101.77 79.55 26.48 o 3 20 1 1.57 91.12 69.16 o -3 21 1 739.91 685.08 50.96 o -2 21 1 687.98 819.34 57.09 o -1 21 1 846.82 782.98 50.85 o 0 21 1 939.97 1003.33 53.32 o 1 21 1 1367.56 1356.84 83.51 o 2 21 1 482.86 569.17 49.22 o 3 21 1 258.24 345.04 53.68 o -3 22 1 99.60 100.64 33.96 o -2 22 1 568.97 617.46 44.21 o -1 22 1 52.02 109.56 32.57 o 0 22 1 0.09 -3.33 17.85 o 1 22 1 115.43 135.59 35.42 o 2 22 1 402.90 332.20 43.34 o 3 22 1 49.44 26.09 31.63 o -2 23 1 973.86 1070.89 68.98 o -1 23 1 4.19 13.41 31.21 o 0 23 1 141.96 48.93 21.43 o 1 23 1 982.42 855.32 68.28 o 2 23 1 17.59 -14.46 27.56 o -2 24 1 116.42 93.12 27.11 o -1 24 1 123.54 26.45 32.67 o 0 24 1 168.46 155.81 29.68 o 1 24 1 4.34 -8.59 20.22 o 2 24 1 12.79 59.48 47.97 o -2 25 1 14.05 7.09 27.80 o -1 25 1 143.17 210.60 54.25 o 0 25 1 81.30 98.15 25.23 o 1 25 1 117.02 149.31 33.30 o 2 25 1 116.94 44.29 30.19 o -2 26 1 62.43 193.17 55.04 o -1 26 1 0.31 -47.09 31.39 o 0 26 1 27.44 127.96 29.22 o 1 26 1 107.41 9.23 30.83 o 2 26 1 133.16 102.63 34.75 o -1 27 1 9.26 -6.63 31.96 o 0 27 1 325.24 291.26 58.82 o 1 27 1 158.70 112.33 45.73 o -1 28 1 2.26 5.03 46.50 o 0 28 1 18.63 76.23 36.50 o 1 28 1 7.86 2.80 28.91 o 0 29 1 177.18 120.97 60.56 o -4 0 2 0.09 24.79 53.36 o -3 0 2 2.96 17.56 10.96 o -2 0 2 2899.82 2818.47 95.19 o -1 0 2 8.60 -2.14 15.72 o 1 0 2 3925.21 3815.50 116.81 o 2 0 2 3856.66 4254.27 241.38 o 3 0 2 1183.82 1353.70 90.98 o 4 0 2 34.04 8.80 31.97 o -4 1 2 0.79 45.45 76.92 o -3 1 2 125.35 115.97 14.23 o -2 1 2 338.71 360.61 19.40 o -1 1 2 8248.14 8356.56 206.86 o 1 1 2 4356.45 4473.96 95.11 o 2 1 2 1175.87 1126.92 32.88 o 3 1 2 280.91 307.60 31.53 o 4 1 2 79.53 164.95 40.66 o -4 2 2 23.54 48.23 22.41 o -3 2 2 6.95 38.81 11.62 o -2 2 2 2391.94 2405.67 69.13 o -1 2 2 7255.51 7004.57 216.46 o 0 2 2 11263.04 11155.04 245.32 o 1 2 2 739.16 773.15 23.79 o 2 2 2 61.09 39.06 9.31 o 3 2 2 484.28 487.86 37.95 o 4 2 2 5.34 -6.87 25.05 o -4 3 2 76.79 139.17 21.00 o -3 3 2 32.09 41.21 14.15 o -2 3 2 1504.10 1494.53 40.49 o -1 3 2 20749.70 19422.01 466.92 o 0 3 2 1627.61 1604.87 45.02 o 1 3 2 2171.44 2205.15 48.54 o 2 3 2 228.76 268.58 16.71 o 3 3 2 607.24 661.38 25.04 o 4 3 2 246.63 71.20 39.37 o -4 4 2 20.44 5.67 28.04 o -3 4 2 100.61 72.43 8.32 o -2 4 2 27.31 40.41 15.04 o -1 4 2 32.63 27.55 18.75 o 0 4 2 1777.90 1677.98 40.97 o 1 4 2 100.99 144.02 11.68 o 2 4 2 535.17 534.63 28.75 o 3 4 2 78.83 66.41 13.04 o 4 4 2 21.35 173.68 87.98 o -4 5 2 46.91 101.59 34.16 o -3 5 2 282.52 307.24 15.34 o -2 5 2 4599.51 4669.99 107.97 o -1 5 2 417.01 432.48 23.59 o 0 5 2 5524.68 5531.79 113.64 o 1 5 2 1465.10 1506.01 36.31 o 2 5 2 1587.01 968.26 29.71 o 3 5 2 34.89 51.32 10.53 o 4 5 2 2.54 -1.33 44.06 o -4 6 2 245.40 223.61 36.52 o -3 6 2 1609.51 1704.06 55.52 o -2 6 2 1.13 -4.13 12.98 o -1 6 2 991.57 910.99 28.96 o 0 6 2 77.55 59.22 16.57 o 1 6 2 696.13 789.98 21.28 o 2 6 2 396.80 366.10 13.75 o 3 6 2 0.65 82.98 19.58 o 4 6 2 49.28 19.29 22.67 o -4 7 2 5.83 134.39 79.92 o -3 7 2 18.94 22.30 7.36 o -2 7 2 38.34 69.11 14.74 o -1 7 2 61.13 103.50 21.97 o 0 7 2 365.17 370.65 19.58 o 1 7 2 36.37 35.35 15.81 o 2 7 2 299.84 306.82 13.80 o 3 7 2 49.97 87.60 17.77 o 4 7 2 12.46 61.32 31.37 o -4 8 2 165.24 130.23 44.42 o -3 8 2 105.28 87.15 14.76 o -2 8 2 7678.95 8323.76 198.16 o -1 8 2 1763.84 1919.55 61.77 o 0 8 2 3.03 3.69 11.73 o 1 8 2 71.92 64.11 16.67 o 2 8 2 65.25 46.96 13.92 o 3 8 2 6.58 18.92 13.02 o 4 8 2 92.40 145.96 39.75 o -4 9 2 1.23 -6.17 58.43 o -3 9 2 49.72 28.19 15.74 o -2 9 2 247.17 211.62 17.45 o -1 9 2 224.08 233.69 19.45 o 0 9 2 2.34 -4.92 15.03 o 1 9 2 239.02 227.59 16.53 o 2 9 2 2462.60 2580.05 69.42 o 3 9 2 76.88 64.10 24.74 o 4 9 2 139.16 128.20 30.46 o -4 10 2 78.40 75.08 42.57 o -3 10 2 196.21 77.11 19.02 o -2 10 2 65.35 46.05 17.85 o -1 10 2 1918.77 2098.97 57.01 o 0 10 2 323.52 341.80 18.75 o 1 10 2 32.07 110.29 17.75 o 2 10 2 133.82 164.31 12.97 o 3 10 2 134.14 99.54 16.54 o 4 10 2 721.35 787.25 103.71 o -4 11 2 160.24 195.01 42.16 o -3 11 2 409.07 430.72 25.60 o -2 11 2 372.94 376.05 21.93 o -1 11 2 40.26 7.46 12.53 o 0 11 2 327.18 358.97 17.60 o 1 11 2 32.59 36.92 16.39 o 2 11 2 1024.51 1074.74 31.76 o 3 11 2 1773.41 1999.13 58.50 o 4 11 2 200.96 251.23 49.28 o -4 12 2 4.70 -44.13 51.68 o -3 12 2 17.01 40.20 14.33 o -2 12 2 19.25 -2.49 19.98 o -1 12 2 1.05 -12.67 8.45 o 0 12 2 3603.74 3826.37 93.51 o 1 12 2 903.76 1045.67 37.98 o 2 12 2 415.91 505.36 24.60 o 3 12 2 1083.31 1144.02 36.02 o 4 12 2 0.34 -18.50 34.27 o -4 13 2 0.01 1.29 56.29 o -3 13 2 9.60 65.54 20.60 o -2 13 2 35.56 52.65 19.88 o -1 13 2 11.08 13.27 14.80 o 0 13 2 315.81 331.28 18.75 o 1 13 2 380.80 440.08 27.76 o 2 13 2 494.82 520.90 30.74 o 3 13 2 1557.42 1849.86 71.00 o 4 13 2 0.49 7.01 36.07 o -4 14 2 40.34 304.83 128.65 o -3 14 2 70.63 105.72 25.56 o -2 14 2 883.25 801.21 51.22 o -1 14 2 5362.10 5567.68 139.53 o 0 14 2 165.41 230.50 16.39 o 1 14 2 242.26 246.82 28.79 o 2 14 2 332.70 399.79 21.38 o 3 14 2 96.63 163.95 21.16 o 4 14 2 453.61 470.13 88.47 o -3 15 2 3.49 -21.68 56.87 o -2 15 2 193.18 207.56 20.47 o -1 15 2 16.52 58.25 13.47 o 0 15 2 431.57 450.08 22.53 o 1 15 2 365.63 290.52 27.03 o 2 15 2 453.53 448.91 31.99 o 3 15 2 128.06 125.76 28.72 o -3 16 2 416.80 319.61 44.23 o -2 16 2 535.43 509.07 24.46 o -1 16 2 224.92 353.05 29.27 o 0 16 2 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