#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:02:05 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180946 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/26/2202654.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_2202654_Fobs loop_ _publ_author_name 'Oblezov, Alexandr E.' 'Talham, Daniel R.' 'Abboud, Khalil A.' _publ_section_title ; Aquachloro(1,4,8,11-tetraazaundecane)nickel(II) chloride ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1070 _journal_page_last m1071 _journal_volume 59 _journal_year 2003 _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 94.470 _cell_angle_gamma 90.000 _cell_length_a 8.3029 _cell_length_b 10.2497 _cell_length_c 15.6829 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file fl6067Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ao02 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.00 _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 3416.22 3530.94 234.94 o 4 0 0 10723.01 11577.42 696.62 o 6 0 0 2854.14 2874.42 22.82 o 8 0 0 679.38 538.87 9.74 o 10 0 0 6.38 4.67 3.45 o 1 1 0 155.02 181.29 28.00 o 2 1 0 3476.76 3351.16 359.03 o 3 1 0 69.62 73.78 7.75 o 4 1 0 4507.71 4352.32 325.41 o 5 1 0 354.38 382.74 18.86 o 6 1 0 1740.11 1350.46 61.58 o 7 1 0 4.22 2.69 1.94 o 8 1 0 892.05 996.02 57.82 o 9 1 0 902.26 860.84 39.16 o 10 1 0 598.79 581.09 8.10 o 0 2 0 24433.78 16336.21 5334.65 o 1 2 0 3949.50 3947.30 182.35 o 2 2 0 166.64 142.71 13.72 o 3 2 0 178.34 167.95 13.05 o 4 2 0 5.17 10.59 0.80 o 5 2 0 44.99 49.80 4.03 o 6 2 0 240.40 240.19 4.09 o 7 2 0 44.16 47.92 3.70 o 8 2 0 380.28 358.12 36.22 o 9 2 0 103.80 91.99 12.58 o 10 2 0 1112.85 1040.14 36.98 o 1 3 0 15575.58 15089.38 1655.48 o 2 3 0 12.02 12.27 0.63 o 3 3 0 81.05 115.85 12.07 o 4 3 0 2857.20 2752.97 341.31 o 5 3 0 770.89 703.98 85.98 o 6 3 0 122.80 142.88 17.30 o 7 3 0 1220.14 1147.60 97.39 o 8 3 0 1194.41 1133.38 52.04 o 9 3 0 24.58 27.77 2.64 o 10 3 0 563.28 491.67 50.77 o 0 4 0 11376.34 13246.99 89.07 o 1 4 0 38589.45 36188.28 2682.32 o 2 4 0 11.05 10.72 0.90 o 3 4 0 4707.94 4413.96 508.62 o 4 4 0 416.49 401.92 37.86 o 5 4 0 3764.41 3288.15 415.95 o 6 4 0 1234.19 1308.90 158.76 o 7 4 0 11.73 10.52 1.99 o 8 4 0 215.09 231.61 5.78 o 9 4 0 34.75 41.08 6.29 o 10 4 0 33.59 34.09 4.46 o 1 5 0 458.09 573.17 38.98 o 2 5 0 11.95 9.83 4.61 o 3 5 0 3390.52 3160.45 222.50 o 4 5 0 20.68 18.50 2.08 o 5 5 0 3881.01 3753.80 406.61 o 6 5 0 22.48 29.58 2.83 o 7 5 0 856.75 762.50 37.43 o 8 5 0 17.49 22.88 2.43 o 9 5 0 1819.52 1637.31 274.51 o 0 6 0 3131.27 3463.61 24.45 o 1 6 0 2571.26 2504.31 363.86 o 2 6 0 159.66 172.85 9.84 o 3 6 0 441.16 412.35 20.63 o 4 6 0 505.86 465.04 55.38 o 5 6 0 478.36 431.23 42.55 o 6 6 0 111.46 125.78 15.40 o 7 6 0 154.55 129.43 3.72 o 8 6 0 0.15 0.95 2.10 o 9 6 0 1330.86 1105.13 16.54 o 1 7 0 667.03 716.31 57.50 o 2 7 0 938.23 987.93 58.44 o 3 7 0 248.86 214.65 16.84 o 4 7 0 212.74 234.89 22.99 o 5 7 0 648.09 628.84 93.30 o 6 7 0 255.28 287.89 25.39 o 7 7 0 1281.15 1082.92 10.32 o 8 7 0 9.91 8.80 2.21 o 0 8 0 4861.14 5354.12 36.62 o 1 8 0 4266.03 4295.33 126.76 o 2 8 0 2817.24 2566.19 213.92 o 3 8 0 234.46 221.04 20.92 o 4 8 0 1256.38 1207.90 117.88 o 5 8 0 1992.66 1842.49 284.98 o 6 8 0 7.27 7.81 1.96 o 7 8 0 47.30 51.83 2.82 o 8 8 0 51.86 45.91 6.19 o 1 9 0 331.65 338.22 7.65 o 2 9 0 275.25 303.48 3.42 o 3 9 0 137.43 132.04 5.84 o 4 9 0 3025.02 2823.38 202.15 o 5 9 0 99.82 116.59 11.01 o 6 9 0 308.90 336.54 36.69 o 7 9 0 0.54 3.34 3.25 o 0 10 0 2346.98 2336.57 54.32 o 1 10 0 55.53 54.92 3.26 o 2 10 0 105.76 105.37 2.75 o 3 10 0 0.24 1.04 1.59 o 4 10 0 32.90 33.11 2.04 o 5 10 0 364.60 333.06 54.02 o 6 10 0 49.63 43.74 3.22 o 7 10 0 36.17 39.56 4.06 o 1 11 0 65.51 64.76 2.58 o 2 11 0 503.11 525.29 5.83 o 3 11 0 31.51 25.77 2.01 o 4 11 0 45.52 41.42 2.74 o 5 11 0 0.95 2.88 2.89 o 6 11 0 711.97 800.68 53.71 o 0 12 0 2312.01 2274.16 65.99 o 1 12 0 13.26 12.42 1.90 o 2 12 0 1080.08 1021.42 50.72 o 3 12 0 630.69 653.60 12.68 o 4 12 0 1023.41 962.08 108.39 o 1 13 0 205.59 214.45 7.91 o 2 13 0 49.93 46.46 4.67 o -9 0 1 1972.54 1688.54 19.07 o -7 0 1 1014.20 1066.38 12.98 o -5 0 1 6126.87 6462.41 870.70 o -3 0 1 21681.36 18815.27 210.75 o -1 0 1 5498.47 5043.18 576.20 o 3 0 1 323.52 433.22 72.38 o 5 0 1 9092.27 11094.28 49.90 o 7 0 1 2337.19 1865.76 18.36 o 9 0 1 2064.39 2126.57 22.22 o -10 1 1 3.56 2.44 2.26 o -9 1 1 1161.98 1171.88 46.16 o -8 1 1 916.91 977.48 96.37 o -7 1 1 229.56 237.73 19.53 o -6 1 1 100.82 107.26 9.57 o -5 1 1 179.26 172.84 17.62 o -4 1 1 6525.56 6301.04 480.05 o -3 1 1 1620.79 1550.52 127.24 o -2 1 1 2751.32 2242.99 294.08 o -1 1 1 20513.88 20243.09 132.79 o 0 1 1 3093.56 3300.27 50.53 o 1 1 1 20399.34 18640.27 1042.28 o 2 1 1 12955.57 13060.51 1368.34 o 3 1 1 2145.19 2141.73 209.94 o 4 1 1 397.39 369.45 28.23 o 5 1 1 3516.14 3879.33 341.11 o 6 1 1 3056.12 3135.13 24.45 o 7 1 1 1.09 -3.76 3.62 o 8 1 1 1073.86 931.54 12.38 o 9 1 1 0.53 -0.55 3.20 o 10 1 1 52.90 51.03 4.82 o -10 2 1 77.85 85.28 10.75 o -9 2 1 670.92 621.19 7.89 o -8 2 1 39.16 42.66 7.81 o -7 2 1 1559.33 1517.40 16.23 o -6 2 1 155.16 185.72 11.88 o -5 2 1 4083.87 3993.71 443.07 o -4 2 1 1087.60 1021.67 79.59 o -3 2 1 878.33 1001.57 90.83 o -2 2 1 776.28 741.24 101.67 o -1 2 1 852.48 824.96 68.00 o 0 2 1 141.16 156.52 1.37 o 1 2 1 8382.89 8928.45 506.63 o 2 2 1 67.27 92.11 3.15 o 3 2 1 1565.82 1576.45 170.45 o 4 2 1 77.35 79.64 5.65 o 5 2 1 995.35 1036.01 135.44 o 6 2 1 242.01 236.77 23.99 o 7 2 1 869.83 694.92 15.06 o 8 2 1 393.95 377.57 15.93 o 9 2 1 1871.16 1652.93 203.14 o 10 2 1 381.36 391.87 35.61 o -10 3 1 815.25 797.71 69.29 o -9 3 1 11.54 9.03 2.34 o -8 3 1 618.04 643.58 7.64 o -7 3 1 179.00 167.35 11.41 o -6 3 1 249.50 274.71 14.68 o -5 3 1 454.87 426.53 32.12 o -4 3 1 48.17 41.19 3.75 o -3 3 1 2537.50 2171.40 466.33 o -2 3 1 1120.32 1301.86 123.87 o -1 3 1 3578.48 3748.38 208.74 o 0 3 1 11713.76 11113.24 1138.93 o 1 3 1 5638.70 5465.90 509.47 o 2 3 1 197.77 208.98 13.19 o 3 3 1 2431.90 2594.75 339.43 o 4 3 1 2341.51 2018.34 308.61 o 5 3 1 2167.54 2460.97 383.66 o 6 3 1 3.43 4.29 1.78 o 7 3 1 859.11 838.26 134.77 o 8 3 1 33.40 33.00 2.62 o 9 3 1 96.12 99.44 3.73 o 10 3 1 76.04 76.01 3.69 o -10 4 1 412.00 410.75 9.84 o -9 4 1 193.18 170.04 17.40 o -8 4 1 1944.31 2121.63 123.36 o -7 4 1 487.03 380.87 5.55 o -6 4 1 1164.35 1248.01 146.18 o -5 4 1 20.54 22.09 3.08 o -4 4 1 9284.48 7924.83 1110.91 o -3 4 1 3608.27 4050.05 201.81 o -2 4 1 9638.35 9009.65 1382.33 o -1 4 1 239.51 246.95 7.41 o 0 4 1 490.17 568.82 19.84 o 1 4 1 299.35 357.52 47.34 o 2 4 1 182.32 273.80 8.77 o 3 4 1 2798.88 2800.40 182.26 o 4 4 1 1604.98 1581.17 141.40 o 5 4 1 1646.71 1688.29 273.21 o 6 4 1 3520.80 3538.26 421.80 o 7 4 1 62.97 54.05 2.68 o 8 4 1 897.55 991.47 103.12 o 9 4 1 151.46 141.92 23.03 o -9 5 1 323.50 334.98 22.06 o -8 5 1 1.56 1.06 4.18 o -7 5 1 279.83 232.94 10.55 o -6 5 1 1085.42 1100.42 114.93 o -5 5 1 24.33 35.11 4.00 o -4 5 1 3044.74 3363.46 235.38 o -3 5 1 3907.51 3934.54 323.79 o -2 5 1 5736.63 5549.20 355.38 o -1 5 1 14.67 11.61 0.97 o 0 5 1 11488.94 12413.15 306.87 o 1 5 1 2194.73 2314.75 66.73 o 2 5 1 13140.06 12920.60 949.17 o 3 5 1 801.52 770.20 46.73 o 4 5 1 1787.96 1675.34 174.77 o 5 5 1 323.88 357.90 30.37 o 6 5 1 940.39 1020.70 137.53 o 7 5 1 1268.71 981.65 13.29 o 8 5 1 243.15 266.11 5.31 o 9 5 1 298.28 260.45 41.24 o -9 6 1 34.06 28.86 2.80 o -8 6 1 104.23 93.30 12.27 o -7 6 1 156.92 172.89 25.41 o -6 6 1 9.37 11.85 2.01 o -5 6 1 44.44 38.33 2.01 o -4 6 1 4694.74 4190.78 960.78 o -3 6 1 1.35 0.79 1.25 o -2 6 1 209.99 216.61 22.29 o -1 6 1 171.75 198.22 6.63 o 0 6 1 767.14 865.39 27.09 o 1 6 1 1349.10 1587.70 38.69 o 2 6 1 134.08 188.45 7.85 o 3 6 1 189.67 179.86 11.27 o 4 6 1 2033.17 2103.51 204.35 o 5 6 1 0.89 2.07 1.35 o 6 6 1 803.80 857.82 148.57 o 7 6 1 3.04 3.97 1.95 o 8 6 1 1429.10 1265.78 24.50 o 9 6 1 35.37 39.42 10.45 o -9 7 1 583.17 663.85 12.17 o -8 7 1 140.65 132.77 11.46 o -7 7 1 48.47 38.97 6.29 o -6 7 1 200.58 217.85 26.24 o -5 7 1 315.97 306.97 34.83 o -4 7 1 68.69 57.66 7.47 o -3 7 1 183.81 172.21 17.44 o -2 7 1 1549.35 1655.48 51.25 o -1 7 1 686.24 754.52 10.48 o 0 7 1 3694.62 4179.49 33.83 o 1 7 1 254.03 241.08 17.60 o 2 7 1 463.35 525.39 21.60 o 3 7 1 11.38 10.69 1.16 o 4 7 1 2499.33 2179.06 251.58 o 5 7 1 4.57 5.37 1.46 o 6 7 1 103.17 102.30 19.04 o 7 7 1 477.38 445.40 40.02 o 8 7 1 12.52 12.07 2.38 o -8 8 1 827.58 700.41 40.88 o -7 8 1 219.28 202.16 13.44 o -6 8 1 414.42 403.59 50.34 o -5 8 1 2827.48 2799.69 176.42 o -4 8 1 817.82 852.01 76.27 o -3 8 1 1134.67 1185.68 102.46 o -2 8 1 2819.74 2902.42 121.37 o -1 8 1 851.62 932.54 16.39 o 0 8 1 0.80 4.08 1.65 o 1 8 1 268.61 280.66 36.19 o 2 8 1 1880.02 1960.09 102.94 o 3 8 1 807.76 770.10 31.42 o 4 8 1 68.01 81.25 7.41 o 5 8 1 217.94 199.91 28.40 o 6 8 1 1052.87 955.84 106.05 o 7 8 1 261.18 247.33 56.35 o 8 8 1 89.94 97.72 7.96 o -7 9 1 13.65 15.10 4.06 o -6 9 1 92.70 90.98 11.88 o -5 9 1 0.74 1.78 1.82 o -4 9 1 0.93 -1.28 4.60 o -3 9 1 4005.09 3871.64 277.45 o -2 9 1 86.54 74.22 4.30 o -1 9 1 2932.77 2863.55 82.88 o 0 9 1 28.05 32.88 1.99 o 1 9 1 5012.75 4912.98 386.50 o 2 9 1 4.71 7.84 1.34 o 3 9 1 3503.98 3372.40 278.97 o 4 9 1 38.03 41.85 2.00 o 5 9 1 564.86 528.55 46.19 o 6 9 1 56.83 61.19 7.49 o 7 9 1 518.15 509.53 28.51 o -6 10 1 41.63 40.30 5.22 o -5 10 1 498.95 471.51 120.06 o -4 10 1 187.07 185.67 10.53 o -3 10 1 1260.43 1123.44 127.31 o -2 10 1 500.26 482.65 7.24 o -1 10 1 406.23 406.23 4.94 o 0 10 1 414.61 415.71 13.22 o 1 10 1 4.21 5.58 1.34 o 2 10 1 35.27 38.76 2.24 o 3 10 1 109.65 94.80 5.07 o 4 10 1 238.04 243.16 13.84 o 5 10 1 922.53 925.59 39.12 o 6 10 1 0.53 -2.79 3.62 o 7 10 1 448.82 444.93 10.04 o -6 11 1 218.88 284.04 8.72 o -5 11 1 13.73 18.06 4.16 o -4 11 1 65.25 60.03 2.48 o -3 11 1 2.12 2.05 1.62 o -2 11 1 66.51 78.36 2.71 o -1 11 1 2102.73 1995.09 49.23 o 0 11 1 387.09 370.90 13.74 o 1 11 1 47.33 43.97 2.04 o 2 11 1 88.85 87.42 2.21 o 3 11 1 401.38 380.68 29.86 o 4 11 1 345.87 352.03 20.83 o 5 11 1 393.53 333.12 40.95 o -4 12 1 525.86 504.79 44.94 o -3 12 1 518.40 512.68 43.06 o -2 12 1 3.18 2.85 2.53 o -1 12 1 398.90 367.71 8.80 o 0 12 1 153.85 164.06 4.66 o 1 12 1 364.37 363.27 8.13 o 2 12 1 100.01 102.15 3.85 o 3 12 1 0.69 -0.95 2.81 o 4 12 1 120.23 114.40 8.87 o 1 13 1 331.54 285.21 6.75 o 2 13 1 1251.52 1125.87 17.75 o -10 0 2 765.39 774.42 13.09 o -8 0 2 1145.49 1174.42 14.51 o -6 0 2 47.45 44.99 5.78 o -4 0 2 1.69 5.11 1.14 o -2 0 2 9850.38 10594.61 192.74 o 0 0 2 19214.51 13796.50 1942.05 o 2 0 2 14757.13 14160.19 92.92 o 4 0 2 15974.11 14762.36 96.98 o 6 0 2 4368.03 4716.45 33.17 o 10 0 2 209.62 226.02 7.81 o -10 1 2 13.25 17.46 6.54 o -9 1 2 363.58 320.55 12.88 o -8 1 2 196.99 182.43 16.89 o -7 1 2 299.11 310.71 4.88 o -6 1 2 733.92 759.50 73.58 o -5 1 2 3941.21 4030.18 358.88 o -4 1 2 9242.17 8516.21 612.18 o -3 1 2 1.23 5.46 0.67 o -2 1 2 1490.00 1436.38 188.58 o -1 1 2 3571.20 3452.30 308.48 o 0 1 2 9385.49 8081.06 376.18 o 1 1 2 1476.66 1628.63 103.76 o 2 1 2 926.97 901.46 96.19 o 3 1 2 109.28 162.35 16.25 o 4 1 2 456.83 512.97 44.55 o 5 1 2 1741.49 1737.10 44.58 o 6 1 2 2311.58 2362.25 15.88 o 7 1 2 401.91 410.43 12.88 o 8 1 2 2234.46 2317.36 43.06 o 9 1 2 38.16 57.92 17.35 o 10 1 2 1238.46 1294.53 17.65 o -10 2 2 82.08 65.90 9.99 o -9 2 2 201.00 198.03 13.54 o -8 2 2 1286.40 1077.90 200.15 o -7 2 2 562.46 521.55 14.10 o -6 2 2 549.56 537.35 32.80 o -5 2 2 52.70 50.31 4.82 o -4 2 2 1275.40 1165.64 136.45 o -3 2 2 102.60 108.37 7.15 o -2 2 2 6374.66 6793.36 604.31 o -1 2 2 2198.22 2214.12 162.40 o 0 2 2 1342.03 1452.31 55.23 o 1 2 2 3123.87 3058.71 261.67 o 2 2 2 114.28 118.93 2.75 o 3 2 2 2056.87 2163.46 241.54 o 4 2 2 576.27 773.25 56.34 o 5 2 2 1314.04 1616.50 123.83 o 6 2 2 2188.03 2543.68 79.43 o 7 2 2 434.23 392.64 25.01 o 8 2 2 7.30 8.09 2.15 o 9 2 2 0.03 2.16 2.81 o 10 2 2 89.06 97.28 5.83 o -10 3 2 551.04 587.38 88.36 o -9 3 2 48.34 51.20 4.72 o -8 3 2 296.31 319.59 29.42 o -7 3 2 23.30 23.48 2.14 o -6 3 2 1706.34 1689.36 127.37 o -5 3 2 63.93 86.99 11.10 o -4 3 2 3339.11 3149.67 290.16 o -3 3 2 7348.09 5745.07 1039.82 o -2 3 2 1047.81 910.00 146.10 o -1 3 2 554.71 613.56 23.75 o 0 3 2 6648.50 6963.44 173.81 o 1 3 2 90.46 100.46 10.49 o 2 3 2 907.15 938.58 48.59 o 3 3 2 290.61 343.81 27.02 o 4 3 2 688.73 723.22 101.12 o 5 3 2 2817.07 3017.16 316.63 o 6 3 2 114.42 106.95 12.02 o 7 3 2 399.02 392.76 33.88 o 8 3 2 400.00 406.44 16.89 o 9 3 2 1830.68 1808.21 140.65 o 10 3 2 349.37 294.39 8.62 o -10 4 2 1.23 9.43 3.65 o -9 4 2 853.90 758.87 101.29 o -8 4 2 32.06 46.01 14.41 o -7 4 2 319.21 320.62 58.94 o -6 4 2 1349.79 1286.48 222.24 o -5 4 2 13.16 16.85 1.77 o -4 4 2 14.76 25.50 1.47 o -3 4 2 1731.34 1988.65 162.85 o -2 4 2 694.63 678.73 108.11 o -1 4 2 6921.05 6163.77 321.58 o 0 4 2 468.97 537.83 16.90 o 1 4 2 17274.89 16722.87 1205.55 o 2 4 2 158.40 142.25 8.14 o 3 4 2 3271.48 3011.65 99.32 o 4 4 2 1880.27 1824.42 118.54 o 5 4 2 7702.72 8658.65 745.11 o 6 4 2 39.86 49.37 7.91 o 7 4 2 2263.93 2266.83 102.76 o 8 4 2 1043.08 971.19 32.61 o 9 4 2 803.54 742.13 93.63 o -9 5 2 126.00 111.67 7.81 o -8 5 2 48.62 53.45 2.82 o -7 5 2 694.31 748.10 61.42 o -6 5 2 663.25 721.16 76.82 o -5 5 2 7826.88 7129.97 573.07 o -4 5 2 200.66 203.04 21.89 o -3 5 2 4767.52 4978.73 341.03 o -2 5 2 1.46 5.56 1.96 o -1 5 2 8914.59 8382.20 420.12 o 0 5 2 1543.94 1691.95 20.62 o 1 5 2 2223.52 2423.02 113.16 o 2 5 2 1243.38 1460.90 61.64 o 3 5 2 773.12 820.17 39.27 o 4 5 2 965.75 864.77 92.36 o 5 5 2 139.23 130.08 18.13 o 6 5 2 62.13 70.43 4.87 o 7 5 2 1877.72 1575.25 20.59 o 8 5 2 31.50 29.48 2.61 o 9 5 2 1734.18 1818.64 93.94 o -9 6 2 267.48 248.64 30.28 o -8 6 2 14.85 19.89 2.79 o -7 6 2 1844.82 1873.59 265.19 o -6 6 2 18.19 18.89 2.78 o -5 6 2 76.22 76.31 4.31 o -4 6 2 509.65 597.27 44.38 o -3 6 2 5.45 8.31 3.06 o -2 6 2 1797.31 2029.49 189.70 o -1 6 2 149.23 177.89 2.53 o 0 6 2 58.07 54.42 1.62 o 1 6 2 4920.47 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