data_2240438
_cell_angle_alpha                87.654
_cell_angle_beta                 87.442
_cell_angle_gamma                79.299
_cell_length_a                   6.9596
_cell_length_b                   7.0326
_cell_length_c                   17.9091
_exptl_crystal_F_000             1016.24
_reflns_d_resolution_high        0.7836
_[local]_cod_data_source_file    ru2061Isup2.hkl
_[local]_cod_data_source_block   I
_shelx_title                     '    ch61 in P -1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            520.23
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
1 0 0 6696.45 6199.21 88.48 o
2 0 0 218068.36 199790.13 3842.88 o
3 0 0 27078.67 25865.71 149.01 o
4 0 0 33859.67 32133.18 195.21 o
5 0 0 351.18 351.12 27.73 o
6 0 0 2997.70 2841.37 78.51 o
7 0 0 354.41 394.57 29.29 o
8 0 0 653.87 641.71 43.70 o
-8 1 0 63.83 76.53 37.59 o
-7 1 0 2743.33 2803.09 90.32 o
-6 1 0 28.41 20.10 23.98 o
-5 1 0 1087.84 1023.41 46.20 o
-4 1 0 17.87 66.11 7.76 o
-3 1 0 226.38 166.59 13.57 o
-2 1 0 822.72 671.15 17.09 o
-1 1 0 448.08 456.37 12.15 o
0 1 0 256.01 242.49 10.12 o
1 1 0 0.39 37.84 2.23 o
2 1 0 973.93 834.73 15.15 o
3 1 0 2061.57 1962.78 39.59 o
4 1 0 8226.70 8129.80 93.51 o
5 1 0 793.78 840.71 38.52 o
6 1 0 29979.14 29053.44 236.24 o
7 1 0 12804.90 11957.40 172.02 o
8 1 0 14449.84 14233.14 208.37 o
-8 2 0 2467.19 2437.29 100.21 o
-7 2 0 327.59 290.98 28.85 o
-6 2 0 429.22 445.00 31.94 o
-5 2 0 3846.73 3937.93 89.56 o
-4 2 0 1679.80 1484.71 50.40 o
-3 2 0 2354.11 2140.54 52.24 o
-2 2 0 1708.47 1732.25 29.52 o
-1 2 0 4630.88 4578.94 140.15 o
0 2 0 7570.88 7589.18 63.43 o
1 2 0 5895.30 6236.24 84.56 o
2 2 0 4353.41 4064.03 51.37 o
3 2 0 256.16 234.18 16.08 o
4 2 0 1070.36 992.03 35.09 o
5 2 0 167.43 166.42 11.94 o
6 2 0 3444.75 3475.70 80.65 o
7 2 0 25.73 8.49 21.26 o
8 2 0 550.90 538.19 39.02 o
-7 3 0 20279.17 20455.49 259.91 o
-6 3 0 8974.13 9082.11 161.23 o
-5 3 0 28160.45 27978.28 252.70 o
-4 3 0 248.29 246.16 16.62 o
-3 3 0 11881.80 11943.79 134.75 o
-2 3 0 2350.24 2444.77 40.08 o
-1 3 0 869.88 813.73 22.89 o
0 3 0 7.72 13.61 9.94 o
1 3 0 491.06 555.35 16.64 o
2 3 0 2318.95 2381.76 31.14 o
3 3 0 135.01 135.90 13.50 o
4 3 0 2339.98 2485.75 53.46 o
5 3 0 277.97 283.01 20.90 o
6 3 0 5.67 21.73 23.95 o
7 3 0 3.57 18.87 23.80 o
8 3 0 424.23 479.90 38.25 o
-7 4 0 620.05 816.19 51.90 o
-6 4 0 144.80 179.62 18.36 o
-5 4 0 1344.06 1524.62 64.24 o
-4 4 0 54.39 32.18 22.90 o
-3 4 0 15177.27 15879.76 171.71 o
-2 4 0 3765.90 3859.16 56.30 o
-1 4 0 79386.27 81362.70 1266.51 o
0 4 0 446.38 1587.27 254.84 o
1 4 0 246699.61 274827.00 6279.17 o
2 4 0 4306.51 4456.72 50.50 o
3 4 0 106825.51 107843.84 1204.36 o
4 4 0 9821.01 9745.84 110.81 o
5 4 0 20332.55 20240.85 175.75 o
6 4 0 321.36 381.90 26.78 o
7 4 0 3546.91 3437.68 91.97 o
8 4 0 558.94 676.84 49.62 o
-6 5 0 3130.37 3106.67 107.99 o
-5 5 0 842.25 883.27 59.97 o
-4 5 0 2283.20 2466.63 82.74 o
-3 5 0 108.57 102.33 13.14 o
-2 5 0 103.46 119.51 8.66 o
-1 5 0 1162.93 1137.39 44.35 o
0 5 0 447.49 429.51 31.72 o
1 5 0 908.67 915.61 28.78 o
2 5 0 335.24 322.91 15.16 o
3 5 0 11.59 185.22 35.67 o
4 5 0 135.90 205.02 19.67 o
5 5 0 855.61 961.74 44.91 o
6 5 0 459.41 459.27 30.78 o
7 5 0 11010.37 11126.26 166.29 o
8 5 0 5360.23 5293.67 130.06 o
-5 6 0 1073.24 1055.88 69.49 o
-4 6 0 1288.48 1384.43 69.94 o
-3 6 0 1283.82 1274.40 61.73 o
-2 6 0 1256.40 1250.28 103.01 o
-1 6 0 640.58 697.11 43.72 o
0 6 0 548.79 553.90 34.36 o
1 6 0 1618.62 1657.47 65.14 o
2 6 0 832.44 869.51 32.86 o
3 6 0 2077.63 2158.36 47.09 o
4 6 0 56.81 75.04 10.78 o
5 6 0 39.67 51.81 11.21 o
6 6 0 251.07 268.14 22.21 o
7 6 0 863.99 894.36 54.85 o
-4 7 0 11970.03 11850.67 212.10 o
-3 7 0 1.43 11.90 30.73 o
-2 7 0 2926.49 2872.93 91.33 o
-1 7 0 373.38 394.89 20.13 o
0 7 0 227.04 218.88 11.39 o
1 7 0 51.44 19.70 19.45 o
2 7 0 653.52 743.66 33.66 o
3 7 0 1091.49 1083.72 40.21 o
4 7 0 38.07 65.31 26.34 o
5 7 0 2666.47 2680.91 86.46 o
6 7 0 345.20 419.12 33.57 o
-2 8 0 3692.33 3492.40 152.09 o
-1 8 0 49.42 57.12 31.50 o
0 8 0 19162.34 18737.38 177.98 o
1 8 0 51.85 78.06 13.02 o
2 8 0 34910.81 34952.77 339.33 o
3 8 0 1413.61 1509.29 51.78 o
4 8 0 28339.57 28996.46 300.30 o
5 8 0 1301.64 1516.45 71.93 o
-5 -8 1 278.18 372.80 28.38 o
-4 -8 1 763.78 800.59 63.52 o
-3 -8 1 1.36 11.76 21.22 o
-2 -8 1 511.61 536.77 32.18 o
-1 -8 1 134.71 121.17 14.61 o
0 -8 1 5982.40 6018.58 284.80 o
1 -8 1 9.76 61.80 14.79 o
2 -8 1 6212.23 6085.75 124.30 o
-6 -7 1 11.52 7.47 25.47 o
-5 -7 1 1458.06 1485.45 65.44 o
-4 -7 1 3.90 27.83 24.06 o
-3 -7 1 3493.16 3431.31 68.30 o
-2 -7 1 664.09 718.88 35.39 o
-1 -7 1 848.62 757.36 35.27 o
0 -7 1 6702.91 6649.09 180.80 o
1 -7 1 1088.46 1125.77 48.38 o
2 -7 1 20064.56 20021.45 734.47 o
3 -7 1 896.44 892.65 59.57 o
4 -7 1 11605.24 11464.02 207.12 o
-7 -6 1 311.73 339.64 34.22 o
-6 -6 1 4491.10 4743.06 106.82 o
-5 -6 1 7474.43 7764.18 127.94 o
-4 -6 1 4694.24 4824.53 99.20 o
-3 -6 1 12334.89 12456.09 115.51 o
-2 -6 1 10354.10 10086.82 103.09 o
-1 -6 1 4353.35 4581.73 100.24 o
0 -6 1 4106.44 4025.68 67.81 o
1 -6 1 5.82 22.40 18.19 o
2 -6 1 410.30 415.59 24.32 o
3 -6 1 0.74 17.53 23.08 o
4 -6 1 45.53 76.42 14.91 o
5 -6 1 22.78 48.29 33.02 o
-8 -5 1 2914.61 2848.08 94.49 o
-7 -5 1 6812.22 6598.85 130.28 o
-6 -5 1 5504.08 5649.13 109.60 o
-5 -5 1 5745.81 6011.69 103.83 o
-4 -5 1 542.13 632.00 36.41 o
-3 -5 1 967.69 981.46 29.59 o
-2 -5 1 409.26 471.24 22.51 o
-1 -5 1 648.49 637.50 27.32 o
0 -5 1 2.64 12.43 20.75 o
1 -5 1 384.49 385.53 49.54 o
2 -5 1 1568.87 1628.99 115.87 o
3 -5 1 7616.23 7338.76 130.68 o
4 -5 1 8090.39 8313.12 147.30 o
5 -5 1 1836.91 1769.57 78.46 o
6 -5 1 7141.23 7450.13 166.45 o
-8 -4 1 537.15 508.24 39.96 o
-7 -4 1 213.29 214.57 14.62 o
-6 -4 1 40.09 35.16 20.79 o
-5 -4 1 3452.86 3379.09 73.52 o
-4 -4 1 5385.42 5569.97 84.79 o
-3 -4 1 5930.08 6175.55 60.52 o
-2 -4 1 0.73 -13.06 13.06 o
-1 -4 1 837.30 944.41 26.90 o
0 -4 1 1.71 7.31 10.89 o
1 -4 1 22823.61 22535.96 642.69 o
2 -4 1 2175.32 2091.91 42.64 o
3 -4 1 22394.52 21985.38 202.89 o
4 -4 1 973.97 1102.40 53.85 o
5 -4 1 3247.07 3465.23 95.49 o
6 -4 1 7.38 67.85 33.96 o
7 -4 1 1455.01 1461.63 82.03 o
-8 -3 1 4394.75 4410.44 115.97 o
-7 -3 1 869.64 865.09 48.47 o
-6 -3 1 1102.60 1061.53 49.78 o
-5 -3 1 5.31 2.69 18.76 o
-4 -3 1 179.90 250.55 17.56 o
-3 -3 1 48.19 23.96 8.47 o
-2 -3 1 6364.77 6373.95 52.41 o
-1 -3 1 368.03 370.32 14.97 o
0 -3 1 41.69 24.82 8.82 o
1 -3 1 11737.34 12148.03 232.56 o
2 -3 1 505.66 677.61 46.74 o
3 -3 1 56273.09 55545.61 291.00 o
4 -3 1 3522.98 3455.71 80.82 o
5 -3 1 23186.86 23552.78 230.13 o
6 -3 1 4263.31 4979.87 118.50 o
7 -3 1 4196.06 4173.15 121.74 o
-8 -2 1 71.46 19.12 34.18 o
-7 -2 1 6233.31 6012.57 121.32 o
-6 -2 1 491.90 470.34 30.63 o
-5 -2 1 13756.43 12836.43 138.10 o
-4 -2 1 36273.35 34298.17 196.17 o
-3 -2 1 24968.36 23802.70 138.20 o
-2 -2 1 40168.96 37472.03 237.52 o
-1 -2 1 76828.90 82597.48 637.16 o
0 -2 1 40122.27 40440.41 114.82 o
1 -2 1 16892.80 16582.97 360.50 o
2 -2 1 1818.36 2031.49 63.37 o
3 -2 1 3508.03 3628.77 67.02 o
4 -2 1 999.70 1028.79 42.09 o
5 -2 1 711.01 829.54 44.54 o
6 -2 1 9.89 26.41 23.51 o
7 -2 1 11.25 67.23 31.68 o
8 -2 1 98.77 98.04 38.39 o
-8 -1 1 2279.09 2183.78 86.69 o
-7 -1 1 1983.37 2027.98 75.53 o
-6 -1 1 13120.77 12391.91 157.13 o
-5 -1 1 5585.81 5463.16 91.67 o
-4 -1 1 32393.68 29300.80 183.65 o
-3 -1 1 198.96 241.97 17.31 o
-2 -1 1 6657.45 6138.79 41.24 o
-1 -1 1 2.78 5.21 4.57 o
0 -1 1 195.25 152.79 8.17 o
1 -1 1 207.12 162.57 9.02 o
2 -1 1 2009.16 1788.63 52.69 o
3 -1 1 4891.91 4696.81 68.17 o
4 -1 1 12414.71 11446.14 121.69 o
5 -1 1 20382.68 19788.04 183.52 o
6 -1 1 4405.73 4346.90 98.42 o
7 -1 1 17595.09 17795.93 219.33 o
8 -1 1 608.16 544.34 43.34 o
-8 0 1 37.30 -8.78 32.44 o
-7 0 1 13.60 16.55 23.29 o
-6 0 1 4.16 15.20 24.38 o
-5 0 1 243.20 259.37 19.60 o
-4 0 1 5865.75 5565.24 83.62 o
-3 0 1 14788.54 13931.44 112.01 o
-2 0 1 22207.75 19303.90 77.21 o
-1 0 1 161.23 155.18 7.89 o
1 0 1 30.92 60.36 3.60 o
2 0 1 45389.52 41177.41 603.80 o
3 0 1 19815.21 18431.27 122.88 o
4 0 1 37208.57 33806.28 197.07 o
5 0 1 3497.27 3281.40 72.28 o
6 0 1 6297.26 6346.64 112.35 o
7 0 1 315.61 337.25 22.79 o
8 0 1 4009.87 3983.53 114.02 o
-8 1 1 83.19 52.72 34.65 o
-7 1 1 9415.59 9293.46 163.08 o
-6 1 1 2062.86 2074.77 70.13 o
-5 1 1 532.65 542.25 35.68 o
-4 1 1 155.52 179.20 12.96 o
-3 1 1 822.50 883.50 32.76 o
-2 1 1 448.62 500.21 49.48 o
-1 1 1 682.83 568.10 18.39 o
0 1 1 2.28 175.57 7.86 o
1 1 1 10.59 95.82 6.80 o
2 1 1 7792.77 7868.44 77.99 o
3 1 1 806.88 869.87 27.03 o
4 1 1 46692.12 43102.82 213.70 o
5 1 1 5281.29 5136.67 85.78 o
6 1 1 24361.03 23483.53 209.52 o
7 1 1 5037.59 4881.19 110.05 o
8 1 1 3753.92 3553.43 106.29 o
-8 2 1 2401.96 2480.72 101.19 o
-7 2 1 101.41 142.46 15.02 o
-6 2 1 5390.17 5536.92 118.28 o
-5 2 1 367.47 365.84 27.37 o
-4 2 1 9236.13 9000.38 119.10 o
-3 2 1 52002.50 50554.67 253.45 o
-2 2 1 33713.57 33121.30 478.68 o
-1 2 1 74012.92 73811.15 244.39 o
0 2 1 113481.85 131907.38 817.98 o
1 2 1 63178.98 74987.98 1133.60 o
2 2 1 25422.97 24711.62 206.51 o
3 2 1 11682.70 11895.22 94.24 o
4 2 1 8127.00 8249.44 91.64 o
5 2 1 4484.75 4302.71 78.14 o
6 2 1 1973.79 1847.89 60.07 o
7 2 1 0.45 53.99 24.06 o
8 2 1 226.43 239.58 17.71 o
-7 3 1 1444.82 1479.77 78.15 o
-6 3 1 892.86 938.98 58.45 o
-5 3 1 9172.67 9328.29 146.38 o
-4 3 1 744.21 801.71 41.97 o
-3 3 1 36713.72 35896.57 234.61 o
-2 3 1 1224.86 1225.91 53.81 o
-1 3 1 8437.08 8842.82 68.09 o
0 3 1 2896.05 2974.44 36.91 o
1 3 1 29.79 63.88 6.20 o
2 3 1 218.20 200.51 10.91 o
3 3 1 6141.36 6364.47 166.83 o
4 3 1 5156.97 5490.26 77.09 o
5 3 1 6016.12 5903.55 90.29 o
6 3 1 23853.16 23652.76 206.01 o
7 3 1 2894.11 2581.65 77.65 o
8 3 1 16822.47 16427.19 218.35 o
-7 4 1 564.52 590.05 44.35 o
-6 4 1 205.02 247.16 23.70 o
-5 4 1 107.13 96.01 33.06 o
-4 4 1 564.49 570.40 40.47 o
-3 4 1 2304.12 2377.03 68.02 o
-2 4 1 1703.56 1669.41 38.44 o
-1 4 1 10160.51 10103.94 157.59 o
0 4 1 16.83 28.91 11.39 o
1 4 1 295.66 302.29 15.72 o
2 4 1 0.16 19.10 6.15 o
3 4 1 15347.00 16024.58 223.58 o
4 4 1 10102.10 10286.15 113.51 o
5 4 1 14966.42 14944.74 150.52 o
6 4 1 4904.50 4880.92 97.03 o
7 4 1 5396.56 5184.60 110.89 o
8 4 1 368.47 340.85 24.46 o
-6 5 1 9795.39 10191.30 192.52 o
-5 5 1 1102.12 1105.03 65.32 o
-4 5 1 991.24 933.07 57.55 o
-3 5 1 101.77 141.66 14.88 o
-2 5 1 136.09 147.18 9.44 o
-1 5 1 378.99 298.59 17.36 o
0 5 1 170.72 233.81 20.68 o
1 5 1 141.67 163.09 12.36 o
2 5 1 87.87 108.29 11.88 o
3 5 1 821.47 930.26 29.17 o
4 5 1 831.39 774.87 38.81 o
5 5 1 7174.05 7559.85 115.24 o
6 5 1 1377.39 1459.30 57.16 o
7 5 1 7950.47 7852.83 138.86 o
8 5 1 1746.36 1719.92 76.12 o
-5 6 1 3472.86 3602.76 114.81 o
-4 6 1 462.42 446.96 33.25 o
-3 6 1 4202.17 4296.66 110.71 o
-2 6 1 15599.93 15532.70 370.35 o
-1 6 1 19551.30 19983.32 508.18 o
0 6 1 35499.91 36309.34 216.54 o
1 6 1 42544.31 43057.89 209.37 o
2 6 1 17774.43 18328.19 282.84 o
3 6 1 17713.77 18574.09 203.14 o
4 6 1 7229.70 7759.31 123.15 o
5 6 1 4098.77 4205.08 95.83 o
6 6 1 3158.39 3272.43 88.23 o
7 6 1 1074.77 1151.92 60.49 o
-4 7 1 3049.84 3099.77 111.91 o
-3 7 1 7.63 -23.80 31.49 o
-2 7 1 10411.31 10136.82 124.64 o
-1 7 1 642.12 661.30 34.22 o
0 7 1 3863.57 3985.02 73.82 o
1 7 1 1336.03 1298.94 43.90 o
2 7 1 157.51 145.49 10.13 o
3 7 1 130.64 151.34 10.47 o
4 7 1 1693.03 1782.64 69.67 o
5 7 1 2880.90 3124.33 92.18 o
6 7 1 1156.90 1106.70 61.43 o
-2 8 1 306.78 314.70 38.45 o
-1 8 1 62.18 98.31 25.23 o
0 8 1 1965.57 1915.54 59.93 o
1 8 1 62.17 72.15 23.06 o
2 8 1 98.32 138.92 12.25 o
3 8 1 1.67 0.91 21.25 o
4 8 1 2520.59 2651.88 94.55 o
5 8 1 1799.03 2088.16 83.90 o
-5 -8 2 59.86 120.18 40.09 o
-4 -8 2 1153.09 1199.75 69.96 o
-3 -8 2 323.94 366.36 49.59 o
-2 -8 2 1836.06 1854.69 60.94 o
-1 -8 2 111.60 97.32 23.40 o
0 -8 2 611.44 570.25 31.87 o
1 -8 2 171.36 214.71 14.30 o
2 -8 2 921.60 923.25 50.15 o
-6 -7 2 35.59 2.50 29.68 o
-5 -7 2 54.21 38.79 28.27 o
-4 -7 2 17.06 45.79 23.73 o
-3 -7 2 837.18 885.81 38.73 o
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0 -7 2 9.91 -20.95 20.95 o
1 -7 2 129.91 133.04 10.48 o
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4 -7 2 1041.63 982.44 66.62 o
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0 -6 2 5011.36 5032.61 75.80 o
1 -6 2 493.48 485.94 56.37 o
2 -6 2 3060.42 3976.96 187.23 o
3 -6 2 6.86 47.93 19.70 o
4 -6 2 13.31 17.02 28.66 o
5 -6 2 17.75 25.91 33.02 o
-8 -5 2 386.70 383.20 26.86 o
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-6 -5 2 3409.35 3555.64 89.02 o
-5 -5 2 5858.47 6051.15 104.96 o
-4 -5 2 8643.19 9245.69 122.39 o
-3 -5 2 11405.34 11662.51 257.11 o
-2 -5 2 27150.46 27512.35 258.43 o
-1 -5 2 1427.22 1314.40 36.61 o
0 -5 2 16247.74 16059.79 119.59 o
1 -5 2 446.50 496.05 37.26 o
2 -5 2 29953.65 29724.79 1018.42 o
3 -5 2 4445.10 4587.12 102.65 o
4 -5 2 12398.58 12479.46 181.84 o
5 -5 2 7.57 69.56 24.75 o
6 -5 2 917.65 903.93 66.61 o
-8 -4 2 2090.09 2034.13 86.06 o
-7 -4 2 10.62 15.75 22.17 o
-6 -4 2 258.99 221.48 23.41 o
-5 -4 2 551.11 481.14 34.01 o
-4 -4 2 7.61 35.63 13.03 o
-3 -4 2 101.74 134.00 6.39 o
-2 -4 2 626.14 539.25 21.46 o
-1 -4 2 5140.47 5108.66 177.02 o
0 -4 2 4.34 26.35 12.60 o
1 -4 2 1252.17 1223.20 71.82 o
2 -4 2 595.85 549.81 24.55 o
3 -4 2 1665.68 1583.15 55.95 o
4 -4 2 59.68 87.96 11.83 o
5 -4 2 2992.15 2976.66 90.23 o
6 -4 2 309.64 442.53 36.98 o
7 -4 2 54.91 33.27 34.22 o
-8 -3 2 5391.28 5672.78 135.15 o
-7 -3 2 18.61 56.82 11.54 o
-6 -3 2 7559.23 7386.16 120.86 o
-5 -3 2 211.46 265.82 21.16 o
-4 -3 2 107.14 136.77 13.35 o
-3 -3 2 182.01 195.45 9.80 o
-2 -3 2 1365.58 1356.53 26.25 o
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0 -3 2 75.75 102.90 7.11 o
1 -3 2 2180.87 2114.10 34.37 o
2 -3 2 150.31 163.02 22.28 o
3 -3 2 3829.04 3729.32 75.49 o
4 -3 2 2.52 20.03 18.72 o
5 -3 2 136.28 228.03 19.56 o
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-8 -2 2 3.48 22.50 27.79 o
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-5 -2 2 2674.67 2545.82 64.44 o
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0 -2 2 18544.41 17210.37 198.35 o
1 -2 2 28894.55 28063.42 647.34 o
2 -2 2 2550.87 2531.37 34.79 o
3 -2 2 23677.75 22948.67 164.60 o
4 -2 2 526.06 507.49 32.31 o
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