#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181877 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/58/2105896.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2105896 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.2611 _cell_length_b 11.7103 _cell_length_c 12.1967 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7054 _cod_data_source_file xk5015cmpd_3_25.0_kbarsup24.hkl _cod_data_source_block cmpd_3_25.0_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3PDBR3 in P2(1)2(1)2(1) I19 25.0 Kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.98 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 9977.82 10391.05 121.75 o 4 0 0 244.30 238.12 17.07 o 6 0 0 5528.59 5503.03 286.15 o 1 1 0 2095.95 1973.79 34.16 o 2 1 0 2345.37 2256.69 30.17 o 3 1 0 1005.69 991.82 20.87 o 4 1 0 10009.40 10184.19 90.25 o 5 1 0 4245.14 4075.54 69.76 o 6 1 0 5.59 12.46 6.19 o 7 1 0 3072.35 2872.88 235.17 o 0 2 0 336.80 330.28 12.54 o 2 2 0 24361.62 24976.44 460.99 o 3 2 0 7794.35 7955.04 117.23 o 4 2 0 9402.92 9344.04 104.02 o 5 2 0 3760.85 3817.25 82.11 o 6 2 0 3395.80 3187.43 106.45 o 7 2 0 2572.53 2511.48 233.24 o 1 3 0 29509.52 30114.08 485.86 o 2 3 0 1386.02 1301.33 32.87 o 3 3 0 3621.53 3471.06 73.63 o 4 3 0 9083.98 8719.74 129.49 o 5 3 0 746.06 747.81 41.58 o 6 3 0 180.50 196.42 23.57 o 7 3 0 40.86 58.19 16.75 o 8 3 0 5984.28 6178.60 334.80 o 0 4 0 11327.86 11204.57 120.40 o 1 4 0 15724.57 15990.60 172.60 o 2 4 0 9068.98 8987.55 90.71 o 3 4 0 16161.12 15769.10 240.71 o 4 4 0 14165.28 14106.19 174.48 o 5 4 0 2258.09 2306.11 76.96 o 6 4 0 16.54 15.56 8.48 o 7 4 0 417.52 397.51 43.31 o 8 4 0 2291.17 2309.59 209.14 o 2 5 0 16398.58 16322.61 125.86 o 3 5 0 7112.85 6460.03 316.11 o 4 5 0 2544.86 2526.61 77.78 o 5 5 0 3597.11 3551.14 99.87 o 6 5 0 88.41 84.71 16.33 o 7 5 0 1275.90 1286.18 80.95 o 8 5 0 13.61 0.39 15.20 o 0 6 0 23146.25 23563.32 266.96 o 2 6 0 9578.02 9414.24 175.32 o 3 6 0 923.13 924.13 40.58 o 4 6 0 1188.08 1152.30 55.09 o 5 6 0 1104.36 1161.28 59.36 o 6 6 0 138.66 113.53 19.68 o 7 6 0 2720.22 2556.48 118.66 o 8 6 0 225.85 209.21 51.83 o 9 6 0 1709.25 1644.76 197.52 o 1 7 0 5551.79 5502.83 70.74 o 2 7 0 15107.88 15551.45 147.18 o 3 7 0 5528.86 5452.17 106.39 o 4 7 0 483.50 484.57 37.30 o 5 7 0 1400.47 1354.54 66.50 o 6 7 0 1721.43 1635.31 77.61 o 7 7 0 16.47 4.62 8.37 o 8 7 0 2665.27 2579.66 164.41 o 9 7 0 723.29 696.78 139.81 o 0 8 0 6282.72 6376.35 117.25 o 1 8 0 335.59 341.85 19.80 o 2 8 0 273.77 298.18 21.28 o 3 8 0 4623.94 4656.59 104.68 o 4 8 0 741.75 718.95 47.54 o 5 8 0 1020.89 1015.36 59.54 o 6 8 0 16243.69 16652.47 257.17 o 7 8 0 363.35 336.78 44.84 o 8 8 0 141.14 150.08 40.25 o 9 8 0 6.36 4.44 14.79 o 1 9 0 4411.35 4411.33 79.74 o 2 9 0 7902.64 7786.79 124.45 o 3 9 0 1541.67 1589.23 70.68 o 4 9 0 210.21 210.63 26.53 o 5 9 0 54.13 55.07 13.90 o 6 9 0 0.17 5.32 7.23 o 7 9 0 242.11 251.31 49.09 o 8 9 0 350.03 332.68 60.39 o 0 10 0 2301.71 2350.92 87.77 o 1 10 0 5466.67 5376.33 102.29 o 2 10 0 524.33 514.62 37.89 o 3 10 0 1181.31 1204.67 64.38 o 4 10 0 599.40 613.69 47.57 o 5 10 0 3887.02 3917.00 124.99 o 6 10 0 1132.66 1137.86 89.63 o 7 10 0 3955.05 3879.25 197.19 o 8 10 0 231.68 237.76 105.42 o 1 11 0 124.91 136.41 17.89 o 2 11 0 5503.85 5728.03 153.31 o 3 11 0 1576.51 1617.73 77.68 o 4 11 0 7.88 -2.08 8.19 o 5 11 0 228.15 229.98 39.86 o 6 11 0 200.27 159.10 38.46 o 7 11 0 1042.19 1019.26 118.43 o 0 12 0 66.58 48.68 16.72 o 1 12 0 44.82 60.46 14.32 o 2 12 0 10383.17 10932.18 335.75 o 3 12 0 777.42 776.56 60.18 o 4 12 0 2619.12 2708.82 137.91 o 5 12 0 122.41 141.74 35.82 o 6 12 0 3490.92 3504.11 185.23 o 1 13 0 1464.35 1478.02 83.89 o 2 13 0 1014.16 1108.39 80.33 o 3 13 0 991.14 1018.68 86.01 o 4 13 0 2080.71 2192.79 143.67 o 5 13 0 491.10 486.01 68.47 o 0 14 0 2603.29 2426.52 171.75 o 1 14 0 1654.69 1738.85 147.16 o 2 14 0 272.30 238.42 42.33 o 3 14 0 46.94 69.41 25.75 o 4 14 0 905.52 876.21 91.54 o 5 14 0 1889.12 1937.43 292.85 o 1 15 0 281.55 225.66 67.97 o 2 15 0 990.49 1117.77 151.63 o 3 15 0 2353.85 2311.93 179.76 o 4 15 0 1139.42 1202.36 236.67 o 1 16 0 20.46 0.00 21.50 o 2 0 1 499.17 464.79 18.06 o 3 0 1 8435.91 8712.23 186.13 o 4 0 1 6516.01 6300.40 96.56 o 5 0 1 1111.15 1111.50 38.40 o 6 0 1 6192.06 6196.05 201.26 o -7 1 1 7519.25 7621.04 463.80 o -6 1 1 1761.26 1658.17 79.78 o -5 1 1 19044.90 18097.17 380.10 o -4 1 1 15587.87 14889.83 259.59 o -3 1 1 500.78 495.16 20.55 o -2 1 1 3239.85 3486.05 73.29 o 2 1 1 2976.36 3197.70 53.06 o 3 1 1 914.76 934.87 29.21 o 4 1 1 15691.83 15613.00 188.04 o 5 1 1 22164.59 22377.03 215.74 o 6 1 1 1659.33 1740.14 93.25 o 7 1 1 6665.48 6519.62 484.28 o -7 2 1 1863.14 1830.06 159.88 o -6 2 1 310.51 295.24 35.78 o -5 2 1 1375.08 1326.19 51.71 o -4 2 1 7258.90 6637.66 179.85 o -3 2 1 8637.12 8477.37 102.12 o -2 2 1 1919.05 2006.82 55.43 o -1 2 1 3955.55 4097.70 76.98 o 1 2 1 3366.12 3416.09 69.60 o 2 2 1 2371.02 2429.11 60.73 o 3 2 1 9663.98 9419.12 111.05 o 4 2 1 7951.68 7971.08 97.31 o 5 2 1 1281.81 1275.52 50.86 o 6 2 1 174.19 182.09 27.59 o 7 2 1 2069.49 1726.53 376.74 o -8 3 1 159.49 159.46 79.75 o -7 3 1 818.52 750.71 73.07 o -6 3 1 2620.87 2614.07 93.62 o -5 3 1 4987.64 4911.68 116.51 o -4 3 1 3045.00 2954.42 69.37 o -3 3 1 23382.92 23865.59 263.67 o -2 3 1 12874.21 12859.80 168.11 o 0 3 1 5077.19 5094.36 66.37 o 2 3 1 12260.02 12572.02 164.03 o 3 3 1 23739.17 23877.30 442.86 o 4 3 1 2849.41 2664.88 97.68 o 5 3 1 4897.09 4735.06 117.99 o 6 3 1 2568.93 2413.04 96.49 o 7 3 1 711.01 688.95 82.78 o 8 3 1 207.21 227.40 63.84 o -8 4 1 1342.60 1570.84 254.36 o -7 4 1 1226.14 1146.06 82.72 o -6 4 1 3384.14 3403.03 110.49 o -5 4 1 5157.43 5094.17 123.81 o -4 4 1 11309.74 11225.75 160.31 o -3 4 1 257.55 261.88 15.52 o -2 4 1 7554.48 7565.51 90.58 o -1 4 1 14046.17 13958.52 142.36 o 0 4 1 5141.33 5229.69 67.89 o 1 4 1 13648.23 13107.04 327.67 o 2 4 1 8180.44 7581.00 223.97 o 3 4 1 182.20 231.45 21.80 o 4 4 1 12756.29 12836.42 197.96 o 5 4 1 5359.01 5281.99 117.52 o 6 4 1 3572.48 3581.14 113.07 o 7 4 1 1159.39 1258.35 98.69 o 8 4 1 1097.66 1069.44 142.77 o -8 5 1 1581.39 1420.84 135.03 o -7 5 1 1751.11 1778.60 97.12 o -6 5 1 656.79 683.09 51.26 o -5 5 1 7424.44 7229.05 153.51 o -4 5 1 7606.70 7311.87 145.14 o -3 5 1 17792.14 17722.17 192.87 o -2 5 1 146.21 150.34 12.47 o -1 5 1 1084.37 1075.90 30.87 o 0 5 1 2132.66 2068.88 42.86 o 1 5 1 1299.83 1228.63 34.44 o 2 5 1 325.61 317.03 15.33 o 3 5 1 17962.36 17161.96 356.83 o 4 5 1 7604.27 7742.40 146.68 o 5 5 1 6418.37 6207.38 132.50 o 6 5 1 560.70 615.04 45.06 o 7 5 1 2433.52 2557.70 128.67 o 8 5 1 1677.66 1732.64 150.34 o 9 5 1 987.15 910.64 210.76 o -9 6 1 1007.94 963.99 222.79 o -8 6 1 186.75 182.66 47.45 o -7 6 1 621.11 671.81 56.75 o -6 6 1 3993.01 4100.96 129.47 o -5 6 1 3473.17 3401.54 109.30 o -4 6 1 1116.60 1165.42 55.64 o -3 6 1 18051.47 17656.41 211.73 o -2 6 1 6368.08 6338.71 91.35 o -1 6 1 3447.56 3491.94 58.94 o 0 6 1 738.98 758.00 28.44 o 1 6 1 2996.25 3092.94 62.73 o 2 6 1 6374.56 6379.85 91.73 o 3 6 1 21024.31 20275.08 243.67 o 4 6 1 1154.35 1161.84 55.48 o 5 6 1 2840.35 2740.11 107.25 o 6 6 1 3892.27 4122.70 129.73 o 7 6 1 714.04 757.17 64.97 o 8 6 1 189.72 202.75 51.12 o 9 6 1 830.83 751.83 134.27 o -9 7 1 26.31 35.82 42.66 o -8 7 1 1149.44 1100.80 106.71 o -7 7 1 3335.43 3273.22 127.53 o -6 7 1 588.99 574.80 49.03 o -5 7 1 3755.36 3723.53 118.59 o -4 7 1 1908.95 1861.71 72.91 o -3 7 1 64.66 59.94 11.76 o -2 7 1 13924.18 13878.42 130.36 o -1 7 1 11209.46 11288.94 120.02 o 0 7 1 208.65 231.35 16.99 o 1 7 1 12973.47 12948.97 171.27 o 2 7 1 12797.63 12845.39 129.77 o 3 7 1 103.82 106.13 14.68 o 4 7 1 1309.76 1289.29 60.92 o 5 7 1 3562.86 3538.75 107.56 o 6 7 1 599.38 665.05 53.39 o 7 7 1 3682.81 3784.24 137.79 o 8 7 1 833.26 805.39 107.27 o 9 7 1 72.14 49.91 33.98 o -9 8 1 541.80 452.28 150.08 o -8 8 1 1461.14 1496.25 147.97 o -7 8 1 2225.99 2243.28 117.24 o -6 8 1 296.19 335.97 38.81 o -5 8 1 3729.41 3834.12 124.41 o -4 8 1 769.31 761.39 52.42 o -3 8 1 3852.62 3830.70 104.78 o -2 8 1 4899.45 4771.97 95.56 o -1 8 1 1007.88 1011.42 35.58 o 0 8 1 2080.47 2045.38 50.50 o 1 8 1 1124.46 1120.55 40.48 o 2 8 1 5599.66 5414.84 97.50 o 3 8 1 4673.82 4629.22 110.14 o 4 8 1 763.48 703.48 46.85 o 5 8 1 3528.61 3626.75 112.86 o 6 8 1 215.12 218.45 31.23 o 7 8 1 2210.21 2192.16 106.87 o 8 8 1 1427.98 1498.53 147.88 o 9 8 1 695.80 372.53 133.65 o -8 9 1 429.21 399.32 77.07 o -7 9 1 741.08 750.93 84.52 o -6 9 1 2491.78 2454.52 116.40 o -5 9 1 968.32 959.42 64.08 o -4 9 1 1195.02 1253.00 70.18 o -3 9 1 238.80 256.45 30.07 o -2 9 1 3591.32 3588.13 88.23 o -1 9 1 17052.35 17584.90 159.80 o 0 9 1 3620.72 3574.46 71.90 o 1 9 1 15947.24 16346.88 166.83 o 2 9 1 3871.03 3893.95 92.88 o 3 9 1 298.01 288.95 29.75 o 4 9 1 1343.74 1319.10 67.10 o 5 9 1 1013.01 1029.30 66.58 o 6 9 1 2633.25 2708.42 113.92 o 7 9 1 697.58 731.32 75.24 o 8 9 1 295.37 318.96 68.77 o -8 10 1 91.52 82.76 63.16 o -7 10 1 1099.38 1059.92 101.25 o -6 10 1 4163.67 4349.46 195.98 o -5 10 1 249.62 255.62 34.19 o -4 10 1 843.87 823.17 59.11 o -3 10 1 3236.29 3221.80 112.47 o -2 10 1 744.45 786.95 49.92 o -1 10 1 192.62 198.23 20.31 o 0 10 1 186.86 193.03 18.37 o 1 10 1 217.96 229.82 22.06 o 2 10 1 686.37 717.90 47.73 o 3 10 1 3046.96 3012.67 108.98 o 4 10 1 1229.38 1191.32 70.56 o 5 10 1 231.61 226.76 32.04 o 6 10 1 4428.84 4435.78 177.55 o 7 10 1 1123.63 1217.42 127.77 o -7 11 1 2576.13 2558.36 187.30 o -6 11 1 1424.65 1536.43 119.24 o -5 11 1 1602.30 1458.64 99.31 o -4 11 1 715.02 723.30 57.34 o -3 11 1 5657.85 5806.80 158.69 o -2 11 1 2350.60 2455.09 100.42 o -1 11 1 3265.19 3412.03 95.44 o 0 11 1 1486.01 1554.11 55.36 o 1 11 1 3067.59 3075.60 90.91 o 2 11 1 2264.32 2403.15 99.80 o 3 11 1 5279.71 5602.41 156.14 o 4 11 1 698.44 715.39 56.92 o 5 11 1 1461.31 1466.73 91.15 o 6 11 1 1365.45 1485.45 118.16 o 7 11 1 1866.93 1953.70 203.95 o -6 12 1 115.15 105.11 31.88 o -5 12 1 1292.96 1544.07 162.09 o -4 12 1 31.57 14.97 21.62 o -3 12 1 533.15 553.40 50.70 o -2 12 1 2027.79 2081.47 95.66 o -1 12 1 341.92 323.11 37.17 o 0 12 1 2228.60 2304.90 86.80 o 1 12 1 320.83 329.75 33.19 o 2 12 1 1779.07 1700.87 87.37 o 3 12 1 416.83 405.67 42.49 o 4 12 1 32.01 27.58 11.21 o 5 12 1 1310.86 1417.55 114.13 o 6 12 1 100.96 118.63 33.82 o -5 13 1 1685.21 1629.35 125.20 o -4 13 1 393.82 375.94 58.33 o -3 13 1 2395.36 2289.92 142.66 o -2 13 1 2269.33 2283.27 114.26 o -1 13 1 1803.11 1770.43 98.65 o 0 13 1 539.99 520.73 58.62 o 1 13 1 2561.69 2472.96 100.90 o 2 13 1 2265.60 2318.43 107.13 o 3 13 1 2134.14 2141.60 113.42 o 4 13 1 595.14 624.37 76.28 o 5 13 1 1465.69 1429.07 118.22 o -5 14 1 264.53 300.76 114.04 o -4 14 1 579.86 588.73 88.69 o -3 14 1 1634.72 1642.63 147.04 o -2 14 1 933.13 1012.08 114.57 o -1 14 1 1172.12 1350.65 129.68 o 0 14 1 627.09 613.66 66.82 o 1 14 1 1323.47 1301.80 154.76 o 2 14 1 758.37 745.99 82.64 o 3 14 1 1364.36 1431.82 118.28 o 4 14 1 548.23 517.49 83.44 o 5 14 1 296.26 353.97 125.37 o -3 15 1 92.64 86.37 42.84 o -2 15 1 94.40 104.09 36.91 o -1 15 1 2001.27 1986.58 201.89 o 1 15 1 2106.07 2069.34 290.49 o 2 15 1 82.03 129.34 72.63 o 3 15 1 197.99 216.45 68.43 o 4 15 1 421.49 363.70 129.74 o -2 16 1 973.22 757.20 182.77 o -1 16 1 1114.37 145.36 514.51 o 3 0 2 13190.50 13656.85 237.29 o 4 0 2 539.70 479.18 37.38 o 5 0 2 2600.13 2746.33 74.82 o 6 0 2 999.52 1073.12 85.03 o -7 1 2 2736.16 2937.06 291.53 o -6 1 2 1559.13 1530.30 87.59 o -5 1 2 7756.42 7839.59 150.04 o -4 1 2 1541.55 1520.76 64.79 o -3 1 2 1209.26 1249.18 85.50 o 3 1 2 1350.70 1280.36 65.88 o 4 1 2 1899.26 1902.93 68.44 o 5 1 2 7179.51 7400.18 150.64 o 6 1 2 1631.23 1661.70 106.13 o 7 1 2 3246.83 2869.62 284.65 o -7 2 2 1059.83 1122.68 185.63 o -6 2 2 9328.42 9737.19 331.28 o -5 2 2 3018.38 3123.12 102.25 o -4 2 2 15729.95 16681.42 269.54 o -3 2 2 7782.82 7949.52 258.61 o -2 2 2 18862.52 19609.40 467.16 o 2 2 2 15896.28 14466.75 1384.36 o 3 2 2 8170.74 7535.53 217.74 o 4 2 2 17328.09 17866.95 237.45 o 5 2 2 3054.28 2994.08 118.60 o 6 2 2 8877.16 9021.33 200.72 o 7 2 2 1185.81 1239.49 192.67 o -7 3 2 1392.94 1479.15 152.49 o -6 3 2 3759.39 3753.77 151.36 o -5 3 2 1203.48 1235.13 64.56 o -4 3 2 9592.80 9933.33 188.02 o -3 3 2 2468.19 2496.19 95.78 o -2 3 2 18642.64 20280.98 291.32 o -1 3 2 9641.46 9048.72 1617.40 o 0 3 2 15492.21 15864.01 381.58 o 1 3 2 8648.35 8965.34 217.64 o 2 3 2 17064.14 17771.24 328.17 o 3 3 2 2412.56 2389.65 107.96 o 4 3 2 8617.45 8318.83 326.92 o 5 3 2 1152.61 1219.81 70.09 o 6 3 2 3775.15 3852.19 136.76 o 7 3 2 1466.29 1504.89 123.27 o 8 3 2 766.83 894.86 188.28 o -8 4 2 894.85 1086.61 212.97 o -7 4 2 3988.51 4066.66 207.10 o -6 4 2 2694.32 2679.31 118.23 o -5 4 2 993.63 1029.41 61.19 o -4 4 2 4168.09 4177.03 114.26 o -3 4 2 12195.37 12405.68 224.55 o -2 4 2 6432.34 6555.85 135.76 o -1 4 2 6921.38 6822.24 153.37 o 0 4 2 12448.07 13208.75 215.35 o 1 4 2 5661.11 5647.40 113.26 o 2 4 2 6881.02 6841.98 159.14 o 3 4 2 14872.38 14030.40 660.88 o 4 4 2 4587.21 4554.62 118.98 o 5 4 2 728.67 775.11 58.19 o 6 4 2 3015.26 2981.70 124.48 o 7 4 2 4124.31 4235.15 216.64 o 8 4 2 914.53 1288.13 228.78 o -8 5 2 1679.46 1887.56 196.54 o -7 5 2 1562.23 1701.06 136.69 o -6 5 2 1939.47 1755.91 97.27 o -5 5 2 4857.38 4923.61 128.16 o -4 5 2 7900.93 7810.37 162.59 o -3 5 2 527.08 508.44 31.67 o -2 5 2 1498.29 1498.80 56.05 o -1 5 2 10169.40 10236.26 217.45 o 0 5 2 22532.38 21635.94 696.39 o 1 5 2 8464.15 8619.89 167.99 o 2 5 2 1291.20 1267.55 53.99 o 3 5 2 597.71 523.52 37.82 o 4 5 2 7779.20 7688.81 161.03 o 5 5 2 4268.91 4576.75 134.05 o 6 5 2 1769.39 1903.35 102.13 o 7 5 2 1818.23 2139.03 133.34 o 8 5 2 2091.74 2040.07 162.99 o 9 5 2 28.49 63.50 57.42 o -8 6 2 2005.21 2180.65 302.00 o -7 6 2 335.58 304.83 45.51 o -6 6 2 40.60 76.50 18.58 o -5 6 2 246.90 223.37 28.00 o -4 6 2 4285.51 4004.99 120.86 o -3 6 2 4055.88 3913.68 85.99 o -2 6 2 26382.91 25485.58 506.19 o -1 6 2 1010.75 991.29 48.48 o 0 6 2 33116.44 32226.41 479.88 o 1 6 2 798.12 811.25 38.55 o 2 6 2 29395.42 29907.51 377.69 o 3 6 2 3907.79 3548.56 189.61 o 4 6 2 3706.15 3761.49 117.55 o 5 6 2 291.05 276.43 31.05 o 6 6 2 55.91 56.17 17.04 o 7 6 2 263.50 255.56 41.32 o 8 6 2 2227.17 2291.26 174.31 o 9 6 2 153.03 236.61 110.48 o -8 7 2 213.27 145.10 54.37 o -7 7 2 3656.84 3622.96 161.97 o -6 7 2 3425.22 3352.44 141.37 o -5 7 2 3991.77 3767.26 199.66 o -4 7 2 1169.91 1129.69 61.79 o -3 7 2 287.59 264.47 26.49 o -2 7 2 5609.68 5358.41 107.65 o -1 7 2 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