#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:16:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180994 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/74/2207476.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_2207476_Fobs loop_ _publ_author_name 'Aghabozorg, Hossein' 'Nakhjavan, Bahar' 'Zabihi, Fatemeh' 'Ramezanipour, Farshid' 'Aghabozorg, Hamid Reza' _publ_section_title ; Infinite hydrogen-bonded chains in tris(1,10-phenanthroline)zinc(II) nitrate bis(glutaric acid) dihydrate ; _journal_coeditor_code CF6474 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2664 _journal_page_last m2666 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.351 _cell_angle_gamma 90.000 _cell_length_a 21.9231 _cell_length_b 14.5324 _cell_length_c 14.8198 _exptl_crystal_F_000 2136.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file cf6474Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZNG1U in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 374.47 _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, -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' 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 4 0 0 18092.78 18900.99 222.57 o 6 0 0 11127.59 11084.41 237.41 o 8 0 0 13172.46 14037.20 288.83 o 12 0 0 210.59 143.55 51.76 o 14 0 0 9139.31 9060.91 373.37 o 16 0 0 10296.19 10230.70 437.21 o 18 0 0 58.34 72.81 67.29 o 20 0 0 1366.56 1332.32 130.09 o 22 0 0 651.80 615.95 90.06 o 24 0 0 177.42 145.62 83.51 o 26 0 0 1527.42 1687.06 144.59 o 1 1 0 1748.15 1756.07 58.66 o 3 1 0 2349.55 2254.36 97.66 o 5 1 0 7494.10 7668.20 187.03 o 7 1 0 57.82 57.97 47.27 o 9 1 0 6132.22 6199.91 236.72 o 11 1 0 7177.39 7841.08 272.26 o 13 1 0 5376.28 5554.97 237.75 o 15 1 0 446.92 336.45 80.40 o 17 1 0 165.41 119.74 70.39 o 19 1 0 176.87 172.88 70.74 o 21 1 0 4714.83 4407.95 268.47 o 23 1 0 71.54 113.18 80.40 o 25 1 0 75.84 119.40 86.96 o 27 1 0 8.63 -75.57 407.19 o 0 2 0 5336.88 5340.68 114.22 o 2 2 0 467.40 587.66 45.55 o 6 2 0 19062.40 19215.35 304.01 o 8 2 0 13953.15 14591.04 306.77 o 10 2 0 13531.05 13578.94 338.17 o 12 2 0 11765.33 11932.26 351.97 o 14 2 0 67.63 58.66 59.01 o 16 2 0 8164.70 8524.32 348.18 o 18 2 0 524.32 562.12 95.59 o 20 2 0 5761.87 5953.19 284.68 o 22 2 0 2351.76 2275.41 163.22 o 24 2 0 1613.19 1713.97 156.32 o 26 2 0 362.43 428.92 96.28 o 1 3 0 19476.40 20007.64 244.31 o 5 3 0 7930.41 8062.61 222.92 o 7 3 0 763.48 751.91 71.43 o 9 3 0 3476.58 3552.86 176.68 o 11 3 0 10583.73 10614.08 349.56 o 13 3 0 22.33 69.70 54.87 o 15 3 0 8176.57 9078.85 404.08 o 17 3 0 3333.98 3058.38 208.08 o 19 3 0 1804.52 1708.80 134.58 o 21 3 0 4.28 -4.14 75.23 o 23 3 0 2.00 -0.35 84.20 o 25 3 0 87.06 83.51 92.13 o 27 3 0 80.81 82.82 95.93 o 2 4 0 23395.69 24195.09 320.23 o 6 4 0 1268.17 1307.82 88.34 o 8 4 0 12329.34 12033.36 318.85 o 10 4 0 380.46 313.33 64.53 o 12 4 0 20680.52 20751.27 479.31 o 14 4 0 5801.14 5875.20 250.18 o 16 4 0 1470.31 1400.65 129.75 o 18 4 0 49.14 81.09 68.67 o 20 4 0 978.96 1009.34 111.46 o 22 4 0 2179.97 2085.62 171.85 o 24 4 0 293.35 389.93 87.99 o 26 4 0 707.11 652.53 112.49 o 1 5 0 4506.13 4360.33 181.85 o 3 5 0 9492.49 9309.36 244.31 o 7 5 0 16702.52 17345.75 359.22 o 9 5 0 1528.94 1778.50 117.67 o 11 5 0 371.08 399.59 64.87 o 13 5 0 2658.33 2575.62 165.63 o 15 5 0 197.53 205.32 65.91 o 17 5 0 1399.19 1592.51 134.92 o 19 5 0 263.12 271.57 75.23 o 21 5 0 332.21 307.80 80.40 o 23 5 0 900.36 917.89 114.56 o 25 5 0 74.20 80.75 93.17 o 2 6 0 94.43 156.32 42.10 o 4 6 0 5747.86 5485.61 233.96 o 6 6 0 4628.49 5051.51 250.18 o 8 6 0 3021.61 2862.72 158.39 o 10 6 0 4074.78 4401.05 212.56 o 12 6 0 1456.91 1361.66 116.29 o 14 6 0 1040.03 1078.70 106.97 o 16 6 0 2308.19 2370.65 161.49 o 18 6 0 6488.58 5805.84 313.67 o 20 6 0 218.64 374.40 83.16 o 22 6 0 722.42 694.29 98.69 o 24 6 0 287.96 326.44 92.82 o 26 6 0 605.16 608.36 111.11 o 1 7 0 947.92 834.38 69.36 o 3 7 0 13138.43 12527.85 326.78 o 5 7 0 1811.22 2196.73 121.81 o 7 7 0 58.67 229.13 54.18 o 9 7 0 263.07 215.67 60.73 o 11 7 0 4740.40 4549.43 258.46 o 13 7 0 484.42 440.31 82.47 o 15 7 0 102.15 160.46 70.39 o 17 7 0 4256.83 4104.98 252.25 o 19 7 0 884.54 808.16 106.28 o 21 7 0 247.30 278.13 82.13 o 23 7 0 8.74 -137.68 383.03 o 25 7 0 528.55 526.24 109.39 o 0 8 0 18505.02 17930.65 411.67 o 2 8 0 1361.19 1295.75 105.59 o 4 8 0 150.55 92.48 47.27 o 6 8 0 3862.68 3688.13 172.19 o 8 8 0 17.72 6.21 50.38 o 10 8 0 1839.07 1888.24 145.28 o 12 8 0 10.46 6.56 60.04 o 14 8 0 203.92 245.35 74.54 o 16 8 0 5518.45 4969.73 291.93 o 18 8 0 390.85 465.16 89.72 o 20 8 0 1315.49 1226.73 146.31 o 22 8 0 307.20 421.68 90.06 o 24 8 0 5.65 7.25 94.20 o 1 9 0 1656.15 1313.00 117.32 o 3 9 0 2194.67 2235.38 137.68 o 5 9 0 4305.20 4501.81 242.93 o 7 9 0 91.97 63.49 63.84 o 9 9 0 152.51 211.18 63.49 o 11 9 0 676.52 698.43 89.37 o 13 9 0 35.03 63.84 67.98 o 15 9 0 1488.01 1531.09 142.86 o 17 9 0 810.41 920.65 114.22 o 19 9 0 1185.74 1270.21 134.23 o 21 9 0 395.99 480.00 100.42 o 23 9 0 4.37 42.44 96.62 o 0 10 0 1934.62 2040.76 141.82 o 2 10 0 714.95 703.60 84.20 o 4 10 0 223.70 193.93 69.36 o 6 10 0 158.65 133.20 62.11 o 8 10 0 104.73 119.40 62.80 o 10 10 0 3036.74 3195.37 198.42 o 12 10 0 12851.29 12357.73 522.09 o 14 10 0 2629.46 2360.98 169.09 o 16 10 0 837.64 692.91 117.67 o 18 10 0 228.06 220.16 83.51 o 20 10 0 1509.29 1365.11 131.47 o 22 10 0 423.86 372.33 104.56 o 1 11 0 6838.77 6408.34 292.28 o 3 11 0 4810.55 5365.53 238.79 o 5 11 0 5084.37 5330.33 237.06 o 7 11 0 2150.43 2056.98 153.56 o 9 11 0 1259.47 1420.66 116.63 o 11 11 0 480.09 579.38 91.10 o 13 11 0 1171.48 1138.05 111.11 o 15 11 0 331.96 330.23 77.64 o 17 11 0 376.77 377.51 87.30 o 19 11 0 94.78 140.10 88.34 o 21 11 0 471.06 397.52 102.83 o 0 12 0 1712.19 1572.49 132.85 o 2 12 0 510.51 517.26 95.59 o 4 12 0 8.54 33.47 64.87 o 6 12 0 2112.98 2069.40 159.42 o 8 12 0 1021.31 957.58 111.46 o 10 12 0 2877.07 2999.02 189.79 o 12 12 0 20.30 56.25 75.92 o 14 12 0 93.75 122.50 76.95 o 16 12 0 6.33 -31.75 84.89 o 18 12 0 1.00 -7.94 88.34 o 20 12 0 200.61 259.84 93.51 o 1 13 0 373.06 315.40 73.85 o 3 13 0 5950.06 5813.78 307.80 o 5 13 0 3344.46 3672.26 209.80 o 7 13 0 6324.43 6657.13 302.97 o 9 13 0 4183.14 4141.21 246.38 o 11 13 0 3484.95 3544.93 213.60 o 13 13 0 758.56 735.00 101.11 o 15 13 0 206.16 240.17 90.06 o 17 13 0 386.21 459.29 101.11 o 19 13 0 32.04 95.24 325.40 o 0 14 0 10.47 5.18 280.20 o 2 14 0 116.91 69.70 73.16 o 6 14 0 115.46 132.16 78.33 o 8 14 0 654.38 752.95 99.38 o 10 14 0 258.11 253.97 82.13 o 14 14 0 23.35 21.05 87.65 o 16 14 0 4.89 -21.05 384.76 o 18 14 0 333.62 334.03 99.38 o 1 15 0 503.19 545.90 88.34 o 3 15 0 227.93 151.49 78.68 o 5 15 0 2493.49 2319.92 174.26 o 7 15 0 3507.27 3698.14 232.92 o 9 15 0 2115.88 2215.71 173.92 o 11 15 0 876.13 978.28 128.37 o 13 15 0 653.63 610.78 117.32 o 15 15 0 399.74 415.81 101.11 o 0 16 0 334.04 428.58 91.44 o 2 16 0 611.22 640.11 100.42 o 4 16 0 701.90 643.21 101.80 o 6 16 0 810.71 850.60 104.56 o 8 16 0 1799.40 1851.31 151.49 o 10 16 0 8.08 65.22 376.47 o 12 16 0 71.27 -28.99 95.24 o 14 16 0 4.84 -2.76 96.97 o 1 17 0 713.65 819.89 110.08 o 3 17 0 289.36 380.96 95.59 o 5 17 0 327.10 344.73 96.28 o 7 17 0 30.44 68.67 316.43 o 9 17 0 210.05 210.49 102.49 o 11 17 0 280.56 353.01 98.35 o 0 18 0 79.78 81.44 405.46 o 2 18 0 291.32 332.30 100.07 o 4 18 0 493.63 559.36 104.56 o 6 18 0 131.56 32.78 418.57 o -27 1 1 764.93 735.69 123.54 o -25 1 1 678.50 622.51 104.56 o -23 1 1 1070.84 984.15 117.32 o -21 1 1 784.75 731.90 99.38 o -19 1 1 5496.86 4886.91 268.47 o -17 1 1 3280.53 3030.08 191.86 o -15 1 1 7861.35 8143.71 352.32 o -13 1 1 6884.62 6521.52 296.76 o -11 1 1 2132.89 1897.55 122.85 o -9 1 1 1745.75 1482.78 103.52 o -7 1 1 536.73 736.38 72.47 o -5 1 1 23004.43 22803.07 289.52 o -3 1 1 21465.74 21268.19 220.16 o 1 1 1 35872.69 35244.30 225.33 o 3 1 1 79959.76 79300.73 419.61 o 5 1 1 8336.37 8566.08 194.97 o 7 1 1 4717.68 5155.04 192.55 o 9 1 1 20391.33 20472.11 376.47 o 11 1 1 3988.83 3748.18 181.16 o 13 1 1 1373.27 1049.36 101.45 o 15 1 1 181.98 149.42 66.25 o 17 1 1 9628.65 10289.02 411.33 o 19 1 1 4998.60 5218.87 282.61 o 21 1 1 116.63 150.45 275.71 o 23 1 1 670.52 821.27 108.01 o 25 1 1 575.47 451.70 101.45 o 27 1 1 478.07 496.90 110.08 o -26 2 1 22.52 -16.22 91.79 o -24 2 1 60.02 88.68 85.58 o -22 2 1 134.29 105.94 78.33 o -20 2 1 0.65 -41.06 71.43 o -18 2 1 1137.37 1149.78 109.39 o -16 2 1 856.31 650.46 99.04 o -14 2 1 174.64 161.49 61.08 o -12 2 1 2354.95 2142.55 122.16 o -10 2 1 6463.72 6916.28 259.84 o -8 2 1 8246.48 8742.06 262.60 o -6 2 1 2.95 5.87 44.17 o -4 2 1 3236.14 2918.62 136.99 o 0 2 1 7853.54 7989.56 193.07 o 2 2 1 3.81 5.87 25.54 o 4 2 1 507.07 495.87 55.90 o 6 2 1 3282.31 3155.00 164.60 o 8 2 1 4484.85 4937.29 222.57 o 10 2 1 3.56 22.43 43.48 o 12 2 1 1054.20 1106.30 93.86 o 14 2 1 2908.73 2819.93 168.05 o 16 2 1 29.43 42.79 61.77 o 18 2 1 101.68 129.75 67.98 o 20 2 1 640.66 467.57 96.97 o 22 2 1 29.01 42.79 77.64 o 24 2 1 447.94 524.51 103.18 o 26 2 1 3.20 10.01 372.68 o -27 3 1 10.49 57.28 410.64 o -25 3 1 1192.73 1285.39 130.78 o -23 3 1 2363.81 2274.03 173.57 o -21 3 1 1346.80 1304.03 125.95 o -19 3 1 15.83 2.76 68.32 o -17 3 1 309.33 281.92 80.06 o -15 3 1 4853.71 5217.84 249.49 o -13 3 1 8085.38 8325.90 360.60 o -11 3 1 1995.19 1738.47 114.22 o -5 3 1 63989.74 62598.19 523.82 o -1 3 1 27.15 37.61 35.89 o 1 3 1 1570.59 1681.19 96.62 o 3 3 1 1649.96 1792.65 105.59 o 5 3 1 76.58 42.44 42.10 o 7 3 1 4285.93 4005.94 194.97 o 9 3 1 5353.40 5161.25 243.28 o 11 3 1 8709.90 8707.55 308.49 o 13 3 1 845.48 742.60 83.51 o 15 3 1 427.91 287.79 84.89 o 17 3 1 3796.34 3266.45 212.22 o 19 3 1 1712.88 1691.54 138.72 o 21 3 1 369.99 349.90 82.47 o 23 3 1 5054.24 5132.95 288.14 o 25 3 1 1265.89 1476.22 148.04 o 27 3 1 340.83 386.14 102.83 o -26 4 1 252.65 318.16 97.66 o -24 4 1 1157.44 1144.26 132.16 o -22 4 1 129.66 104.21 81.78 o -20 4 1 431.92 389.59 83.51 o -18 4 1 651.29 698.77 104.21 o -16 4 1 6.28 29.33 61.77 o -14 4 1 1053.60 971.72 100.76 o -12 4 1 257.33 353.35 65.91 o -10 4 1 1328.31 1243.99 86.61 o -8 4 1 44.63 64.53 42.10 o -6 4 1 31903.34 31676.60 426.16 o -4 4 1 35513.96 36169.45 413.74 o -2 4 1 40470.98 40675.05 411.33 o 0 4 1 6352.67 6172.82 134.69 o 2 4 1 158.99 101.11 41.75 o 4 4 1 677.03 683.24 64.53 o 6 4 1 13042.63 13014.06 288.48 o 8 4 1 641.33 830.93 78.68 o 10 4 1 895.52 799.19 80.06 o 12 4 1 611.81 523.13 75.23 o 14 4 1 1829.50 1914.12 137.34 o 16 4 1 1055.74 905.81 112.84 o 18 4 1 24.95 29.33 69.01 o 20 4 1 143.68 125.61 71.43 o 22 4 1 1023.09 974.48 116.63 o 24 4 1 35.13 65.56 289.17 o 26 4 1 417.02 357.15 109.04 o -25 5 1 855.59 857.16 114.56 o -23 5 1 984.95 950.33 123.54 o -21 5 1 611.36 664.95 100.42 o -19 5 1 675.19 683.93 96.97 o -17 5 1 2657.12 2703.64 172.19 o -15 5 1 331.02 269.50 78.68 o -13 5 1 3664.60 3363.76 207.04 o -11 5 1 2111.45 1803.00 117.32 o -9 5 1 12409.71 12577.54 357.84 o -7 5 1 8300.06 8390.78 291.93 o -5 5 1 26806.83 26587.82 417.88 o -3 5 1 16628.38 16927.52 318.16 o -1 5 1 75.25 177.71 50.04 o 1 5 1 591.80 678.07 63.49 o 3 5 1 9806.86 9390.11 243.62 o 5 5 1 53.81 78.33 39.68 o 7 5 1 24598.79 26169.25 431.69 o 9 5 1 4944.35 5168.49 255.35 o 11 5 1 4291.99 3923.82 229.82 o 13 5 1 7216.00 7756.88 351.97 o 15 5 1 110.61 101.80 70.74 o 17 5 1 182.54 148.73 71.78 o 19 5 1 11.03 0.35 68.67 o 21 5 1 393.87 332.65 87.65 o 23 5 1 1939.85 1731.57 164.94 o 25 5 1 501.18 491.38 100.42 o -26 6 1 365.46 309.87 106.97 o -24 6 1 392.62 481.72 96.62 o -22 6 1 517.07 543.49 98.69 o -20 6 1 1814.43 1881.33 153.56 o -18 6 1 731.74 735.35 97.66 o -16 6 1 261.74 199.80 77.64 o -14 6 1 139.72 185.99 68.32 o -12 6 1 181.39 130.44 68.32 o -10 6 1 2531.76 2897.57 160.46 o -8 6 1 15956.99 15906.45 392.00 o -6 6 1 10616.77 10531.61 316.43 o -4 6 1 39.71 35.54 42.10 o -2 6 1 239.33 221.19 44.51 o 0 6 1 129.37 134.75 30.87 o 2 6 1 20261.42 19930.34 355.42 o 4 6 1 3937.16 3711.25 169.09 o 6 6 1 15876.35 15279.11 364.05 o 8 6 1 161.66 109.04 51.76 o 10 6 1 2662.56 2556.64 151.83 o 12 6 1 1604.15 1938.62 139.41 o 14 6 1 3743.79 3645.34 198.76 o 16 6 1 794.38 864.06 113.18 o 18 6 1 924.74 864.06 111.11 o 20 6 1 462.43 539.35 88.34 o 22 6 1 207.29 179.09 84.89 o 24 6 1 350.15 382.34 98.00 o 26 6 1 461.80 675.65 113.53 o -25 7 1 495.82 588.00 113.18 o -23 7 1 707.30 648.05 113.87 o -21 7 1 8.46 97.31 283.65 o -19 7 1 631.84 671.86 101.11 o -17 7 1 2812.35 2703.64 182.20 o -15 7 1 6493.26 6997.38 336.45 o -13 7 1 2362.76 2263.67 162.53 o -11 7 1 2565.17 2612.54 177.02 o -9 7 1 326.20 417.54 71.08 o -7 7 1 8931.77 9841.81 337.14 o -5 7 1 1093.77 1429.98 104.21 o -3 7 1 3607.85 3115.66 181.85 o -1 7 1 2122.85 1847.17 119.74 o 1 7 1 27.77 -0.35 41.41 o 3 7 1 17632.99 17179.77 380.27 o 5 7 1 3327.04 3264.73 161.84 o 7 7 1 3157.76 3038.71 175.64 o 9 7 1 13504.27 13157.26 412.36 o 11 7 1 1853.44 1663.59 129.75 o 13 7 1 231.90 293.31 70.74 o 15 7 1 186.08 174.95 75.57 o 17 7 1 4744.19 5190.23 284.34 o 19 7 1 3707.74 3608.42 215.67 o 21 7 1 143.52 143.90 85.23 o 23 7 1 435.06 515.88 103.18 o 25 7 1 174.72 170.12 98.35 o -24 8 1 62.49 54.52 100.07 o -22 8 1 11.25 197.73 328.51 o -20 8 1 52.84 24.85 82.47 o -18 8 1 2443.25 2419.65 174.61 o -16 8 1 2059.82 2015.57 154.25 o -14 8 1 56.53 65.91 71.08 o -12 8 1 201.31 151.14 66.94 o -10 8 1 6187.32 5942.49 280.20 o -8 8 1 3718.54 3738.51 201.18 o -6 8 1 2155.31 2159.81 132.85 o -4 8 1 4652.14 4456.61 215.67 o -2 8 1 35031.39 35381.64 552.81 o 0 8 1 6553.75 6204.73 210.32 o 2 8 1 314.12 249.14 56.94 o 4 8 1 13.68 8.97 45.55 o 6 8 1 2241.16 2210.88 132.16 o 8 8 1 118.93 127.68 54.87 o 10 8 1 5056.99 5475.26 259.84 o 12 8 1 365.04 337.14 72.47 o 14 8 1 1401.08 1400.65 123.54 o 18 8 1 1460.80 1412.38 133.89 o 20 8 1 749.02 851.29 102.14 o 22 8 1 334.14 249.83 86.27 o 24 8 1 537.59 651.15 110.08 o -23 9 1 1.71 -201.18 314.71 o -21 9 1 98.22 45.55 87.65 o -19 9 1 234.90 239.14 81.44 o -17 9 1 1678.62 1798.52 145.28 o -15 9 1 3811.69 3806.15 238.10 o -13 9 1 4328.86 4243.70 255.70 o -11 9 1 171.15 121.81 69.70 o -9 9 1 47.95 11.73 59.70 o -7 9 1 78.36 93.51 57.63 o -5 9 1 5.87 -10.35 55.21 o -3 9 1 26334.79 27267.27 532.45 o -1 9 1 1131.14 1239.15 103.18 o 1 9 1 6852.77 6804.83 309.18 o 3 9 1 11.83 18.63 50.38 o 5 9 1 114.47 75.57 55.90 o 7 9 1 403.58 468.26 71.43 o 9 9 1 74.57 103.18 62.80 o 11 9 1 4.78 18.63 63.84 o 13 9 1 318.66 329.54 80.06 o 15 9 1 648.58 644.25 99.04 o 17 9 1 268.59 340.93 82.82 o 19 9 1 733.06 758.12 99.38 o 21 9 1 27.48 29.33 81.44 o 23 9 1 584.61 564.54 108.01 o -22 10 1 51.91 85.58 94.55 o -20 10 1 512.97 497.59 101.11 o -18 10 1 20.97 -41.41 259.84 o -16 10 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