#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/42/2204271.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_2204271_Fobs loop_ _publ_author_name 'Stenzel, Katharina' 'Fleck, Michel' _publ_section_title ; Poly[[[diaquacobalt(II)]-di-\m-glycine] dichloride] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1470 _journal_page_last m1472 _journal_volume 60 _journal_year 2004 _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 91.550 _cell_angle_gamma 90.000 _cell_length_a 10.5680 _cell_length_b 5.9880 _cell_length_c 8.8440 _exptl_crystal_F_000 322.00 _reflns_d_resolution_high 0.7500 _[local]_cod_data_source_file bt6514Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'Diglycine cobalt dichloride dihydrate' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.10 _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 2 0 0 2750.31 2672.59 38.69 o 3 0 0 3070.37 3098.41 37.88 o 4 0 0 2728.35 2693.92 33.39 o 5 0 0 3890.71 3684.91 45.19 o 6 0 0 201.63 199.29 3.03 o 7 0 0 1838.17 1775.89 22.55 o 8 0 0 3700.53 3730.66 46.64 o 9 0 0 385.82 386.10 6.07 o 10 0 0 521.09 538.36 9.26 o 11 0 0 104.52 115.00 3.46 o 12 0 0 1.78 1.73 1.15 o 13 0 0 753.11 811.30 30.70 o 14 0 0 22.20 18.14 4.32 o 1 1 0 611.31 495.72 17.44 o 2 1 0 1572.18 1745.60 16.56 o 3 1 0 1112.24 1097.44 11.20 o 4 1 0 179.37 172.55 2.08 o 5 1 0 140.83 150.32 2.24 o 6 1 0 154.37 138.95 2.96 o 7 1 0 1481.49 1430.34 14.86 o 8 1 0 277.13 286.47 3.72 o 9 1 0 282.29 270.16 3.73 o 10 1 0 6.43 5.20 0.61 o 11 1 0 559.32 543.86 7.89 o 12 1 0 0.09 0.33 0.69 o 13 1 0 163.49 161.53 9.95 o 0 2 0 8172.22 7751.73 212.67 o 1 2 0 2824.07 2664.65 30.98 o 2 2 0 1274.04 1214.08 14.65 o 3 2 0 750.35 703.23 7.78 o 4 2 0 8909.04 9282.17 476.80 o 5 2 0 180.52 177.54 4.69 o 6 2 0 2574.65 2533.41 25.81 o 7 2 0 444.73 478.95 9.62 o 8 2 0 20.54 21.15 0.76 o 9 2 0 2372.76 2436.55 26.69 o 10 2 0 85.09 87.86 1.90 o 11 2 0 407.41 413.84 6.98 o 12 2 0 724.74 780.18 17.37 o 13 2 0 17.51 17.71 2.30 o 1 3 0 226.49 207.67 2.94 o 2 3 0 9.78 8.60 1.30 o 3 3 0 985.39 947.58 11.10 o 4 3 0 57.23 48.50 1.00 o 5 3 0 118.39 121.11 3.17 o 6 3 0 66.12 63.58 2.09 o 7 3 0 313.15 315.81 6.79 o 8 3 0 3.32 2.39 0.50 o 9 3 0 26.55 22.19 0.96 o 10 3 0 1.39 0.58 0.55 o 11 3 0 111.93 110.46 3.49 o 12 3 0 40.36 37.01 3.17 o 13 3 0 41.25 37.88 3.31 o 0 4 0 3294.69 3274.08 103.48 o 1 4 0 93.76 94.03 4.54 o 2 4 0 695.95 675.78 8.02 o 3 4 0 1157.00 1140.96 13.36 o 4 4 0 9.98 10.79 1.51 o 5 4 0 1078.36 1077.32 13.12 o 6 4 0 62.76 69.75 1.58 o 7 4 0 501.22 509.15 9.26 o 8 4 0 1225.87 1277.14 17.32 o 9 4 0 70.42 73.39 2.81 o 10 4 0 751.22 773.36 16.23 o 11 4 0 179.96 186.71 7.93 o 12 4 0 32.08 28.80 3.74 o 1 5 0 64.04 59.40 1.73 o 2 5 0 6.33 5.57 0.61 o 3 5 0 274.07 273.31 4.48 o 4 5 0 0.73 0.80 0.69 o 5 5 0 0.04 0.54 0.55 o 6 5 0 32.06 32.44 1.35 o 7 5 0 24.86 22.92 1.22 o 8 5 0 17.88 17.52 1.30 o 9 5 0 4.40 2.94 0.96 o 10 5 0 3.04 2.02 2.16 o 0 6 0 59.15 53.31 3.39 o 1 6 0 448.89 452.55 8.01 o 2 6 0 361.31 381.40 6.95 o 3 6 0 366.77 377.71 7.35 o 4 6 0 608.60 617.53 11.87 o 5 6 0 139.29 139.38 4.06 o 6 6 0 226.63 235.88 13.85 o 7 6 0 36.42 31.54 2.88 o 8 6 0 18.69 14.11 2.59 o 9 6 0 134.42 131.00 8.36 o 1 7 0 3.18 3.72 1.26 o 2 7 0 5.44 4.75 1.58 o 3 7 0 7.52 5.76 1.87 o 4 7 0 8.51 3.46 2.02 o 5 7 0 38.69 28.66 3.31 o 6 7 0 8.05 4.32 2.30 o -13 1 1 149.66 150.12 5.75 o -12 1 1 334.73 356.90 6.29 o -11 1 1 287.27 294.81 5.05 o -10 1 1 131.36 134.69 4.47 o -9 1 1 382.27 385.97 4.85 o -8 1 1 523.29 520.29 8.69 o -7 1 1 1391.51 1382.66 12.82 o -6 1 1 2507.04 2415.84 21.93 o -5 1 1 2515.83 2487.68 24.62 o -4 1 1 3440.72 3448.48 37.06 o -3 1 1 1084.79 1013.36 10.87 o -2 1 1 1268.02 1172.64 13.84 o -1 1 1 3598.95 3644.76 68.05 o 0 1 1 2931.04 2883.54 35.66 o 1 1 1 4531.80 4445.17 71.40 o 2 1 1 2106.53 2055.80 20.59 o 3 1 1 1050.28 963.21 8.87 o 4 1 1 733.64 666.74 7.15 o 5 1 1 178.50 164.33 2.32 o 6 1 1 1081.92 1067.37 14.25 o 7 1 1 1129.39 1129.95 10.60 o 8 1 1 456.64 469.37 7.31 o 9 1 1 556.34 561.57 6.88 o 10 1 1 179.57 186.27 3.01 o 11 1 1 185.17 191.99 5.70 o 12 1 1 263.50 250.19 6.77 o 13 1 1 206.96 208.95 7.86 o -13 2 1 71.44 61.22 4.03 o -12 2 1 26.38 22.04 2.45 o -11 2 1 17.71 16.68 0.86 o -10 2 1 15.57 18.01 0.86 o -9 2 1 16.28 16.94 1.01 o -8 2 1 523.63 530.51 6.73 o -7 2 1 1.53 1.27 0.26 o -6 2 1 283.39 295.96 3.59 o -5 2 1 0.07 1.40 0.43 o -4 2 1 865.76 871.09 10.73 o -3 2 1 92.83 83.50 2.24 o -2 2 1 39.93 45.14 1.37 o -1 2 1 152.70 160.10 2.46 o 0 2 1 17.52 20.52 1.30 o 1 2 1 2934.57 2951.63 51.62 o 2 2 1 278.16 290.98 3.68 o 3 2 1 1539.00 1559.35 16.69 o 4 2 1 422.74 465.27 5.16 o 5 2 1 608.09 625.78 6.55 o 6 2 1 25.63 31.01 2.02 o 7 2 1 203.34 199.83 2.53 o 8 2 1 1.22 1.36 0.45 o 9 2 1 40.98 40.36 2.02 o 10 2 1 63.71 59.10 1.49 o 11 2 1 4.57 4.75 1.15 o 12 2 1 52.82 48.50 2.44 o 13 2 1 75.72 73.05 4.04 o -13 3 1 285.84 293.02 11.97 o -12 3 1 89.07 79.24 4.61 o -11 3 1 266.61 267.77 7.53 o -10 3 1 988.16 1005.70 14.95 o -9 3 1 299.50 312.09 4.51 o -8 3 1 687.22 715.52 8.85 o -7 3 1 189.09 181.70 5.55 o -6 3 1 10.67 12.47 1.58 o -5 3 1 381.71 378.12 6.08 o -4 3 1 2.40 2.34 0.41 o -3 3 1 1629.43 1637.93 24.64 o -2 3 1 1798.15 1730.59 19.47 o -1 3 1 237.02 216.36 3.05 o 0 3 1 2077.33 1935.61 23.21 o 1 3 1 271.58 264.00 3.56 o 2 3 1 1135.05 1134.37 13.20 o 3 3 1 2219.00 2184.36 24.53 o 4 3 1 973.80 973.42 10.46 o 5 3 1 3016.97 3122.10 35.34 o 6 3 1 605.03 627.67 7.26 o 7 3 1 315.75 313.60 4.35 o 8 3 1 1142.38 1173.78 13.84 o 9 3 1 236.80 246.76 4.37 o 10 3 1 683.12 688.68 11.57 o 11 3 1 343.60 342.47 11.84 o 12 3 1 94.64 101.72 5.48 o -12 4 1 34.72 26.35 3.02 o -11 4 1 99.44 97.84 5.33 o -10 4 1 3.86 5.47 1.44 o -9 4 1 0.13 0.14 0.41 o -8 4 1 261.99 263.98 4.63 o -7 4 1 252.33 261.95 5.05 o -6 4 1 179.70 186.87 3.68 o -5 4 1 38.25 36.04 1.13 o -4 4 1 274.33 280.97 4.50 o -3 4 1 427.20 437.08 6.74 o -2 4 1 155.26 159.43 2.50 o -1 4 1 1.97 1.50 0.72 o 0 4 1 0.87 0.07 0.51 o 1 4 1 1326.84 1360.22 15.96 o 2 4 1 63.69 66.51 1.43 o 3 4 1 431.19 410.42 5.32 o 4 4 1 177.06 195.44 2.91 o 5 4 1 298.13 312.95 5.27 o 6 4 1 83.27 78.02 1.88 o 7 4 1 158.50 156.43 6.27 o 8 4 1 3.63 3.69 0.76 o 9 4 1 12.17 11.96 1.66 o 10 4 1 154.86 151.00 5.67 o 11 4 1 53.15 51.85 3.74 o 12 4 1 11.52 7.20 2.30 o -10 5 1 8.77 5.90 2.45 o -9 5 1 487.64 522.16 16.62 o -8 5 1 141.56 135.06 4.04 o -7 5 1 302.27 325.09 7.87 o -6 5 1 551.13 557.62 9.50 o -5 5 1 110.39 108.05 4.04 o -4 5 1 1566.50 1646.38 22.47 o -3 5 1 323.86 326.31 8.09 o -2 5 1 330.34 321.17 4.75 o -1 5 1 1306.10 1365.22 17.06 o 0 5 1 3.54 2.46 0.86 o 1 5 1 541.83 535.55 7.86 o 2 5 1 340.07 344.65 5.14 o 3 5 1 275.32 272.54 4.49 o 4 5 1 1306.07 1347.11 20.52 o 5 5 1 35.87 38.67 1.38 o 6 5 1 429.61 421.25 8.39 o 7 5 1 284.73 297.36 5.83 o 8 5 1 5.38 1.71 1.00 o 9 5 1 296.87 298.54 10.02 o 10 5 1 46.26 42.49 3.46 o -9 6 1 16.86 20.88 3.74 o -8 6 1 41.60 44.50 4.46 o -7 6 1 389.86 412.44 14.87 o -6 6 1 46.43 41.38 3.38 o -5 6 1 55.93 52.18 6.41 o -4 6 1 59.54 54.89 3.24 o -3 6 1 341.89 366.03 17.62 o -2 6 1 102.46 102.92 2.46 o -1 6 1 0.14 1.26 0.65 o 0 6 1 3.77 3.29 0.72 o 1 6 1 335.29 348.26 8.81 o 2 6 1 344.20 341.22 6.33 o 3 6 1 34.52 30.77 2.23 o 4 6 1 47.26 44.75 1.76 o 5 6 1 92.80 100.88 3.11 o 6 6 1 152.37 145.07 3.97 o 7 6 1 41.85 41.63 2.61 o 8 6 1 0.12 0.48 1.80 o 9 6 1 2.47 6.62 4.75 o -6 7 1 81.29 92.06 9.80 o -5 7 1 349.44 363.19 12.27 o -4 7 1 1.76 1.30 1.58 o -3 7 1 209.91 213.87 8.08 o -2 7 1 243.42 249.87 11.68 o -1 7 1 17.85 16.50 1.76 o 0 7 1 643.81 689.22 15.50 o 1 7 1 133.91 132.17 5.33 o 2 7 1 166.75 159.88 6.34 o 3 7 1 127.19 122.50 5.33 o 4 7 1 8.73 8.06 2.16 o 5 7 1 254.80 232.39 9.09 o 6 7 1 24.26 22.75 2.88 o -13 0 2 213.67 202.76 15.14 o -12 0 2 1221.60 1265.62 30.09 o -11 0 2 179.17 188.47 4.33 o -10 0 2 2902.59 3000.62 43.89 o -9 0 2 544.57 490.76 7.53 o -8 0 2 466.45 479.47 7.09 o -7 0 2 1617.35 1586.37 24.67 o -6 0 2 10.74 12.96 0.58 o -5 0 2 8525.30 8587.96 194.62 o -4 0 2 3091.72 3090.42 40.69 o -3 0 2 25.24 25.21 0.86 o -2 0 2 9241.94 9211.41 168.33 o -1 0 2 3.25 10.80 0.43 o 0 0 2 1099.47 1127.06 14.37 o 1 0 2 1761.62 1715.77 23.31 o 2 0 2 25.95 26.22 0.72 o 3 0 2 4424.26 4334.66 53.06 o 4 0 2 1154.97 1219.03 15.74 o 5 0 2 18.10 8.21 0.58 o 6 0 2 1760.29 1799.29 23.00 o 7 0 2 189.92 185.88 3.17 o 8 0 2 2984.52 2998.82 38.79 o 9 0 2 1247.97 1293.13 20.55 o 10 0 2 983.97 1023.54 17.43 o 11 0 2 463.41 451.41 10.84 o 12 0 2 1.13 2.02 1.44 o 13 0 2 354.91 370.43 15.74 o -13 1 2 0.14 2.15 2.01 o -12 1 2 272.51 281.85 11.83 o -11 1 2 254.06 266.10 5.31 o -10 1 2 25.54 27.33 2.30 o -9 1 2 125.35 119.37 2.00 o -8 1 2 486.40 455.18 12.23 o -7 1 2 1478.03 1474.61 15.37 o -6 1 2 0.06 1.07 0.79 o -5 1 2 102.09 88.49 2.02 o -4 1 2 446.93 487.98 6.24 o -3 1 2 11902.00 12423.82 391.00 o -2 1 2 143.31 124.18 1.88 o -1 1 2 1935.60 1811.11 18.44 o 0 1 2 55.48 74.42 1.02 o 2 1 2 465.18 469.82 5.17 o 3 1 2 243.13 200.33 2.30 o 4 1 2 394.69 389.94 3.99 o 5 1 2 773.12 727.25 6.78 o 6 1 2 1420.17 1462.26 13.37 o 7 1 2 249.81 238.47 4.33 o 8 1 2 483.48 495.17 5.42 o 9 1 2 632.83 638.37 7.09 o 10 1 2 334.24 324.18 4.69 o 11 1 2 155.28 152.72 3.60 o 12 1 2 29.71 29.44 2.23 o 13 1 2 2.37 -1.62 1.62 o -13 2 2 188.38 185.99 7.93 o -12 2 2 6.64 8.78 1.73 o -11 2 2 610.16 592.30 13.20 o -10 2 2 62.06 58.00 2.16 o -9 2 2 325.86 364.80 6.16 o -8 2 2 608.28 615.17 9.44 o -7 2 2 376.86 377.66 5.23 o -6 2 2 4315.25 4388.83 50.62 o -5 2 2 41.91 46.06 1.37 o -4 2 2 1190.44 1152.43 16.71 o -3 2 2 2739.91 2710.08 29.63 o -2 2 2 124.46 132.18 1.78 o -1 2 2 3473.43 3422.68 35.19 o 0 2 2 1473.11 1477.14 16.72 o 1 2 2 2506.91 2410.62 25.38 o 2 2 2 5129.51 5272.97 47.20 o 3 2 2 284.95 275.84 3.27 o 4 2 2 5447.91 5443.28 53.27 o 5 2 2 1439.62 1529.47 15.96 o 6 2 2 328.74 323.61 3.53 o 7 2 2 1684.81 1679.00 16.59 o 8 2 2 37.68 34.74 0.96 o 9 2 2 283.50 293.73 4.30 o 10 2 2 81.77 79.61 1.86 o 11 2 2 109.73 108.82 2.69 o 12 2 2 617.71 628.24 16.44 o 13 2 2 67.01 55.63 4.16 o -12 3 2 54.50 52.72 3.60 o -11 3 2 86.49 95.25 4.90 o -10 3 2 34.61 31.67 3.53 o -9 3 2 103.46 95.38 3.75 o -8 3 2 354.86 342.49 5.06 o -7 3 2 296.64 295.88 3.68 o -6 3 2 11.77 15.54 1.01 o -5 3 2 0.56 0.86 0.94 o -4 3 2 187.29 183.08 2.97 o -3 3 2 1227.61 1209.22 15.87 o -2 3 2 209.34 207.27 3.06 o -1 3 2 466.75 480.07 5.68 o 0 3 2 266.99 265.61 3.64 o 1 3 2 2484.04 2434.22 25.75 o 2 3 2 37.99 34.89 0.90 o 3 3 2 409.85 398.93 4.80 o 4 3 2 20.56 22.29 0.94 o 5 3 2 752.12 760.79 11.55 o 6 3 2 46.10 48.53 1.11 o 7 3 2 548.44 525.85 7.17 o 8 3 2 111.21 105.20 3.32 o 9 3 2 371.88 368.97 5.42 o 10 3 2 44.72 39.72 1.61 o 11 3 2 118.94 116.87 5.98 o 12 3 2 46.52 59.63 4.75 o -12 4 2 216.52 203.33 11.54 o -11 4 2 14.50 18.00 3.46 o -10 4 2 757.92 788.47 23.46 o -9 4 2 372.93 360.19 8.95 o -8 4 2 285.33 288.03 4.83 o -7 4 2 357.66 352.87 5.82 o -6 4 2 83.45 79.45 1.89 o -5 4 2 516.40 524.76 7.39 o -4 4 2 307.21 317.79 5.13 o -3 4 2 587.29 595.23 8.95 o -2 4 2 3673.93 3749.13 44.41 o -1 4 2 822.45 827.48 9.92 o 0 4 2 1200.15 1103.93 13.64 o 1 4 2 350.78 354.25 4.84 o 2 4 2 143.07 149.16 2.48 o 3 4 2 1594.91 1633.18 20.01 o 4 4 2 271.59 282.03 4.18 o 5 4 2 1017.32 1020.11 12.50 o 6 4 2 742.27 760.10 9.85 o 7 4 2 45.45 45.00 1.14 o 8 4 2 326.76 346.39 5.39 o 9 4 2 101.48 101.36 2.90 o 10 4 2 316.50 310.40 18.91 o 11 4 2 220.84 215.70 8.44 o -10 5 2 0.34 -0.29 2.02 o -9 5 2 15.48 17.14 2.74 o -8 5 2 94.41 81.84 3.17 o -7 5 2 27.00 27.50 1.30 o -6 5 2 4.11 3.80 3.02 o -5 5 2 24.34 27.18 2.23 o -4 5 2 152.80 156.45 4.69 o -3 5 2 45.31 41.89 1.61 o -2 5 2 62.51 58.11 1.37 o -1 5 2 49.75 55.47 1.66 o 0 5 2 31.06 33.03 1.07 o 1 5 2 374.81 370.60 5.46 o 2 5 2 0.22 0.98 0.59 o 3 5 2 87.41 82.71 1.88 o 4 5 2 30.44 26.36 1.00 o 5 5 2 281.15 278.86 4.77 o 6 5 2 15.55 13.67 2.09 o 7 5 2 240.97 221.45 5.07 o 8 5 2 23.41 19.83 2.16 o 9 5 2 67.09 65.87 3.16 o 10 5 2 3.73 3.31 1.73 o -9 6 2 87.37 74.48 6.77 o -8 6 2 237.48 259.19 13.27 o -7 6 2 245.43 242.63 10.67 o -6 6 2 654.05 668.84 12.77 o -5 6 2 209.44 209.34 5.29 o -4 6 2 191.38 185.17 5.23 o -3 6 2 184.59 185.44 5.86 o -2 6 2 29.32 28.53 1.37 o -1 6 2 261.36 253.10 7.14 o 0 6 2 179.87 187.01 4.38 o 1 6 2 281.61 281.23 7.72 o 2 6 2 208.63 207.71 7.43 o 3 6 2 41.03 37.50 1.47 o 4 6 2 187.72 189.69 4.06 o 5 6 2 79.66 70.52 5.47 o 6 6 2 162.68 150.66 5.04 o 7 6 2 225.74 223.58 8.17 o 8 6 2 110.02 100.05 7.78 o -6 7 2 32.13 25.20 5.04 o -5 7 2 13.11 19.15 2.88 o -4 7 2 3.71 1.97 1.60 o -3 7 2 10.77 6.22 2.66 o -2 7 2 2.66 2.94 2.95 o -1 7 2 0.00 0.22 1.94 o 0 7 2 16.94 14.12 1.83 o 1 7 2 53.34 46.94 5.33 o 2 7 2 6.61 7.49 2.02 o 3 7 2 0.36 -2.02 2.16 o 4 7 2 42.47 39.75 3.17 o 5 7 2 32.68 26.13 2.26 o 6 7 2 3.41 1.12 2.13 o -13 1 3 167.47 155.69 7.50 o -12 1 3 291.59 298.14 10.68 o -11 1 3 647.03 654.58 15.27 o -10 1 3 396.52 404.27 6.73 o -9 1 3 742.94 789.83 10.43 o -8 1 3 385.80 389.12 5.28 o -7 1 3 280.95 277.62 3.93 o -6 1 3 1439.79 1437.22 23.60 o -5 1 3 936.45 907.71 10.65 o -4 1 3 1585.77 1547.04 17.52 o -3 1 3 1425.09 1444.81 14.67 o -2 1 3 172.45 162.99 2.22 o -1 1 3 696.58 611.58 6.24 o 0 1 3 149.00 124.52 1.49 o 1 1 3 1562.61 1529.12 13.91 o 2 1 3 4352.66 4386.57 39.50 o 3 1 3 1292.81 1291.28 14.21 o 4 1 3 2102.33 2107.52 18.87 o 5 1 3 1009.45 1035.89 9.44 o 6 1 3 452.38 449.86 4.55 o 7 1 3 1035.08 1010.58 10.24 o 8 1 3 608.75 615.22 6.99 o 9 1 3 881.01 905.05 10.19 o 10 1 3 554.20 566.15 10.27 o 11 1 3 142.91 138.32 4.76 o 12 1 3 224.86 223.84 15.36 o 13 1 3 88.69 85.04 5.69 o -13 2 3 83.79 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