data_2241111
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   14.6418
_cell_length_b                   14.6418
_cell_length_c                   31.7767
_exptl_crystal_F_000             2934.00
_reflns_d_resolution_high        0.7331
_cod_data_source_file            wm5213Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' z in R3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            853.36
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
0 1 -43 13037.31 13877.10 346.28 o
-2 2 -43 3000.47 2898.18 170.25 o
0 0 -42 4998.23 4901.20 345.73 o
1 1 -42 884.39 812.59 117.12 o
-1 2 -42 2638.19 2613.02 154.52 o
2 2 -42 850.62 958.07 117.42 o
-3 3 -42 1537.67 1492.20 130.52 o
0 3 -42 2978.07 2779.38 160.40 o
-2 4 -42 3343.79 3500.59 185.13 o
-1 1 -41 5949.33 5849.24 211.35 o
-3 2 -41 499.90 317.14 101.65 o
0 2 -41 9865.24 9557.62 431.58 o
-5 3 -41 8368.57 9070.31 344.90 o
-2 3 -41 9700.21 9563.39 485.35 o
1 3 -41 5059.33 4982.61 205.31 o
-4 4 -41 1454.46 1349.24 165.37 o
-1 4 -41 15214.68 15215.80 351.96 o
2 4 -41 6919.01 6928.69 301.73 o
-6 5 -41 6919.46 6804.82 432.16 o
-3 5 -41 5742.89 5790.00 217.06 o
0 5 -41 2706.02 2646.63 196.85 o
-5 6 -41 5254.85 5094.40 376.23 o
-2 6 -41 1323.77 1236.82 158.18 o
0 1 -40 1932.29 1906.54 132.98 o
-2 2 -40 2072.25 2169.82 142.52 o
1 2 -40 3236.27 3475.43 172.14 o
-4 3 -40 1373.96 1465.46 220.22 o
-1 3 -40 27014.01 26459.30 487.20 o
2 3 -40 4508.89 4554.47 240.79 o
-6 4 -40 16219.01 15638.99 445.79 o
-3 4 -40 2718.55 3051.82 275.93 o
0 4 -40 2940.59 2932.33 156.03 o
3 4 -40 6630.27 7148.98 298.33 o
-5 5 -40 1145.58 1170.63 154.46 o
-2 5 -40 4142.53 4354.80 185.67 o
1 5 -40 3155.10 3004.14 299.97 o
-7 6 -40 1030.80 935.50 203.37 o
-4 6 -40 2793.61 2308.24 274.55 o
-1 6 -40 616.52 553.49 132.87 o
-6 7 -40 3638.11 3457.28 325.39 o
-3 7 -40 1511.57 1260.89 244.04 o
0 0 -39 6719.02 6762.03 376.23 o
1 1 -39 1709.95 2007.84 131.03 o
-1 2 -39 6828.53 7058.00 223.09 o
2 2 -39 3262.40 3378.63 166.27 o
-3 3 -39 1544.65 1263.93 123.01 o
0 3 -39 6904.78 7642.43 230.57 o
3 3 -39 10243.43 10209.30 352.32 o
-5 4 -39 5332.46 5441.67 258.85 o
-2 4 -39 8994.79 9368.51 260.09 o
1 4 -39 959.09 908.95 117.12 o
4 4 -39 2281.96 2089.71 152.00 o
-7 5 -39 7265.95 6570.15 287.61 o
-4 5 -39 2992.53 2973.37 204.83 o
-1 5 -39 1260.81 1370.17 143.20 o
2 5 -39 3146.33 3365.76 222.55 o
-6 6 -39 1004.56 966.00 213.54 o
-3 6 -39 1800.47 1715.21 165.37 o
0 6 -39 3122.21 3376.44 208.52 o
-8 7 -39 880.59 1049.87 162.70 o
-5 7 -39 3057.32 2816.66 294.89 o
-2 7 -39 1807.80 2167.08 189.63 o
1 7 -39 7459.73 7229.32 308.93 o
-7 8 -39 2727.77 2938.69 305.05 o
-4 8 -39 5739.58 5999.39 386.40 o
-1 8 -39 4099.62 3890.92 232.94 o
-1 1 -38 2029.23 2122.90 131.03 o
-3 2 -38 13889.25 13321.69 315.03 o
0 2 -38 10059.56 10349.04 273.80 o
-5 3 -38 16445.84 16445.58 496.87 o
-2 3 -38 21897.54 21403.21 436.29 o
1 3 -38 2956.70 2970.05 164.17 o
-7 4 -38 26629.41 26160.32 618.23 o
-4 4 -38 2506.73 2816.52 150.61 o
-1 4 -38 23285.52 22909.86 459.70 o
2 4 -38 2704.46 2863.15 186.94 o
-9 5 -38 529.01 624.54 123.01 o
-6 5 -38 10945.60 10386.07 348.67 o
-3 5 -38 3677.40 3788.50 197.91 o
0 5 -38 711.83 781.79 106.91 o
3 5 -38 13093.96 12649.15 666.03 o
-8 6 -38 1600.73 1763.23 179.32 o
-5 6 -38 1350.61 1555.78 233.87 o
-2 6 -38 8608.94 8485.31 322.60 o
1 6 -38 11559.50 11191.93 363.05 o
-7 7 -38 7113.75 7190.68 298.33 o
-4 7 -38 9490.67 9405.83 488.09 o
-1 7 -38 8569.58 8633.06 311.23 o
2 7 -38 4223.99 4739.02 289.80 o
-6 8 -38 11754.02 11103.96 518.59 o
-3 8 -38 6956.51 7138.26 427.08 o
0 8 -38 9408.50 10297.28 285.20 o
-5 9 -38 10881.03 10931.10 528.76 o
-2 9 -38 2267.12 2767.90 196.85 o
0 1 -37 7788.91 7824.35 226.95 o
-2 2 -37 3215.39 3155.29 158.29 o
1 2 -37 2439.12 2501.91 142.78 o
-4 3 -37 6022.57 5806.20 258.85 o
-1 3 -37 2178.52 2262.87 161.69 o
2 3 -37 1082.97 1159.75 107.18 o
-6 4 -37 4665.60 4824.32 240.79 o
-3 4 -37 127.85 208.45 89.48 o
0 4 -37 665.65 904.23 109.19 o
3 4 -37 2582.45 2690.03 194.14 o
-8 5 -37 125.25 95.72 91.85 o
-5 5 -37 2711.74 2953.31 183.24 o
-2 5 -37 3542.96 3448.37 160.40 o
1 5 -37 1644.18 1811.71 218.62 o
4 5 -37 655.62 757.61 113.40 o
-10 6 -37 3650.39 3860.44 244.47 o
-7 6 -37 1089.08 1092.87 147.27 o
-4 6 -37 2628.06 2328.58 254.21 o
-1 6 -37 1003.50 950.92 128.83 o
2 6 -37 3474.72 3438.30 215.35 o
-9 7 -37 1020.46 1088.71 157.61 o
-6 7 -37 308.53 549.10 193.20 o
-3 7 -37 3528.81 4120.76 211.29 o
0 7 -37 759.78 648.87 106.91 o
3 7 -37 12.56 59.16 118.47 o
-8 8 -37 1523.03 1511.31 168.85 o
-5 8 -37 3063.99 2786.16 274.55 o
-2 8 -37 2.77 120.17 89.48 o
1 8 -37 113.31 161.46 118.47 o
-7 9 -37 58.61 161.77 177.95 o
-4 9 -37 229.84 324.51 218.62 o
-1 9 -37 165.35 21.79 91.50 o
-6 10 -37 3551.58 3622.45 219.21 o
-3 10 -37 3046.68 2878.64 330.48 o
0 0 -36 84.47 101.68 132.19 o
1 1 -36 15104.77 15799.41 342.33 o
-1 2 -36 4091.51 4216.70 180.51 o
2 2 -36 33666.94 33511.55 617.48 o
-3 3 -36 30688.48 29341.99 500.88 o
0 3 -36 6772.42 6373.12 197.42 o
3 3 -36 4163.81 3946.69 238.96 o
-5 4 -36 7788.43 7713.87 218.81 o
-2 4 -36 19854.77 19884.25 381.32 o
1 4 -36 26.22 20.09 78.13 o
4 4 -36 20931.81 20402.06 424.63 o
-7 5 -36 8497.37 7708.42 244.57 o
-4 5 -36 588.10 500.73 93.57 o
-1 5 -36 13441.67 13475.57 306.98 o
2 5 -36 8406.11 7942.04 294.80 o
5 5 -36 1850.48 2085.33 179.75 o
-9 6 -36 405.09 508.42 129.42 o
-6 6 -36 8884.72 9126.41 312.71 o
-3 6 -36 17764.96 18221.11 955.84 o
0 6 -36 4333.88 4070.50 215.35 o
3 6 -36 15448.69 15283.97 442.15 o
-8 7 -36 14742.08 14909.20 676.20 o
-5 7 -36 6973.75 7138.26 406.74 o
-2 7 -36 18636.73 18158.19 431.41 o
1 7 -36 8786.74 9182.34 260.23 o
-10 8 -36 2608.34 2602.82 204.83 o
-7 8 -36 10711.25 10177.03 359.51 o
-4 8 -36 12015.97 12080.75 362.62 o
-1 8 -36 3391.21 3517.05 171.75 o
2 8 -36 1014.29 1251.95 161.66 o
-9 9 -36 6285.89 5954.89 287.61 o
-6 9 -36 5026.81 4980.36 212.79 o
-3 9 -36 1301.93 1577.29 198.29 o
0 9 -36 7028.63 7378.35 336.47 o
-8 10 -36 309.62 305.64 103.60 o
-5 10 -36 5498.03 5058.93 255.18 o
-2 10 -36 7593.41 7597.77 305.52 o
-1 1 -35 4206.12 4595.83 170.25 o
-3 2 -35 33470.81 32192.25 524.37 o
0 2 -35 2041.42 2001.69 118.97 o
-5 3 -35 1481.47 1543.09 167.18 o
-2 3 -35 2344.80 2197.88 121.23 o
1 3 -35 1471.55 1589.45 109.48 o
-7 4 -35 1462.03 1393.06 194.13 o
-4 4 -35 1551.57 1548.91 200.55 o
-1 4 -35 3126.68 3115.26 147.07 o
2 4 -35 2389.33 2246.17 132.98 o
-9 5 -35 2909.25 2922.13 217.21 o
-6 5 -35 1868.37 1708.16 129.16 o
-3 5 -35 4742.58 4736.07 177.81 o
0 5 -35 762.88 809.85 101.00 o
3 5 -35 14843.60 14365.89 334.53 o
-11 6 -35 382.22 253.36 128.83 o
-8 6 -35 2618.47 2981.33 208.45 o
-5 6 -35 1282.92 1423.58 213.54 o
-2 6 -35 12050.79 12046.12 280.97 o
1 6 -35 1171.43 1002.46 109.19 o
4 6 -35 1359.19 1236.82 158.18 o
-10 7 -35 803.86 994.76 147.27 o
-7 7 -35 13725.20 13612.39 409.65 o
-4 7 -35 2123.27 2026.15 161.66 o
-1 7 -35 1422.16 1314.56 140.74 o
2 7 -35 2498.02 2587.80 371.15 o
-9 8 -35 1789.33 1637.69 172.56 o
-6 8 -35 1393.89 1359.15 126.55 o
-3 8 -35 2769.21 2481.06 138.35 o
0 8 -35 828.58 750.39 108.83 o
3 8 -35 741.48 655.93 143.27 o
-11 9 -35 1369.19 919.85 168.85 o
-8 9 -35 497.73 507.99 101.00 o
-5 9 -35 1161.15 1174.25 140.07 o
-2 9 -35 1507.44 1524.13 129.16 o
1 9 -35 301.24 268.60 101.65 o
-10 10 -35 354.36 433.30 104.62 o
-7 10 -35 793.26 777.89 118.72 o
-4 10 -35 1700.52 1708.85 172.56 o
-1 10 -35 8302.11 8494.10 334.73 o
-9 11 -35 983.15 923.65 126.55 o
-6 11 -35 10394.38 10485.99 299.07 o
-3 11 -35 805.60 501.64 140.07 o
0 1 -34 3554.48 3571.83 180.39 o
-2 2 -34 13913.55 13752.00 432.81 o
1 2 -34 22983.36 22435.20 426.50 o
-4 3 -34 31386.27 29958.46 537.81 o
-1 3 -34 3969.94 3828.87 164.28 o
2 3 -34 7242.89 7171.84 218.96 o
-6 4 -34 5008.58 4847.00 172.14 o
-3 4 -34 8827.76 8625.15 236.59 o
0 4 -34 2010.30 1726.88 113.40 o
3 4 -34 5292.43 5018.91 191.55 o
-8 5 -34 3474.36 3283.97 162.35 o
-5 5 -34 2462.26 2300.24 121.86 o
-2 5 -34 17990.51 17831.88 396.31 o
1 5 -34 3374.23 3431.83 152.64 o
4 5 -34 19524.92 18481.45 391.27 o
-10 6 -34 3970.52 4164.49 230.09 o
-7 6 -34 8033.27 8413.74 312.71 o
-4 6 -34 6350.28 6206.74 262.18 o
-1 6 -34 9065.74 9224.51 246.01 o
2 6 -34 14406.64 14123.73 406.20 o
5 6 -34 413.08 427.08 122.23 o
-12 7 -34 7488.99 7644.34 323.32 o
-9 7 -34 8544.37 8664.41 323.32 o
-6 7 -34 16040.76 15839.95 334.32 o
-3 7 -34 14024.01 14309.30 314.60 o
0 7 -34 898.74 854.27 105.35 o
3 7 -34 3618.27 3670.84 215.71 o
-11 8 -34 2449.09 2033.13 190.44 o
-8 8 -34 15400.16 14380.61 332.01 o
-5 8 -34 684.47 514.40 101.28 o
-2 8 -34 3853.31 3550.01 166.05 o
1 8 -34 1846.15 1844.47 135.03 o
4 8 -34 965.05 793.14 213.54 o
-10 9 -34 836.39 828.02 178.39 o
-7 9 -34 1579.47 1650.45 128.89 o
-4 9 -34 5183.00 5041.19 247.36 o
-1 9 -34 5673.95 5749.34 269.41 o
2 9 -34 2315.49 2478.53 197.63 o
-9 10 -34 1976.21 1890.06 191.44 o
-6 10 -34 3940.03 4340.89 191.72 o
-3 10 -34 3352.44 3724.33 284.72 o
0 10 -34 9192.68 9381.07 275.80 o
-8 11 -34 1777.00 1720.13 144.51 o
-5 11 -34 5300.04 5399.76 266.04 o
-2 11 -34 7959.66 8588.14 330.75 o
-7 12 -34 12761.29 12653.38 332.24 o
-4 12 -34 723.83 814.68 157.61 o
0 0 -33 20406.86 19045.54 620.28 o
1 1 -33 11938.91 11709.84 372.89 o
-1 2 -33 2321.30 2371.23 135.03 o
2 2 -33 32685.18 32184.63 803.24 o
-3 3 -33 19095.01 17122.60 426.88 o
0 3 -33 6335.74 6337.27 197.08 o
3 3 -33 4295.84 4647.75 157.26 o
-5 4 -33 1916.03 1991.29 136.50 o
-2 4 -33 7108.46 7001.82 259.85 o
1 4 -33 6458.86 5911.23 164.94 o
4 4 -33 13410.81 12333.71 297.41 o
-7 5 -33 4583.94 4392.68 183.89 o
-4 5 -33 17309.39 16453.68 632.48 o
-1 5 -33 6419.60 6411.65 160.91 o
2 5 -33 8425.50 7857.60 226.95 o
5 5 -33 5083.50 5164.50 247.98 o
-9 6 -33 16092.90 15902.19 488.09 o
-6 6 -33 16347.71 17275.21 370.93 o
-3 6 -33 17347.94 17846.37 385.70 o
0 6 -33 5113.96 4977.56 185.67 o
3 6 -33 19603.52 19213.32 535.67 o
6 6 -33 1088.12 1238.92 168.85 o
-11 7 -33 4148.15 4313.52 452.50 o
-8 7 -33 24648.27 24406.70 574.65 o
-5 7 -33 6300.00 5896.37 201.33 o
-2 7 -33 10751.26 10723.70 263.66 o
1 7 -33 2611.52 2431.06 261.06 o
4 7 -33 701.42 880.56 143.27 o
-10 8 -33 2383.13 2298.47 147.67 o
-7 8 -33 13834.54 13253.42 322.12 o
-4 8 -33 3789.09 4108.32 264.38 o
-1 8 -33 1417.62 1487.00 115.08 o
2 8 -33 3436.09 3426.73 503.34 o
-12 9 -33 3342.84 3096.71 175.34 o
-9 9 -33 3164.96 3310.01 169.67 o
-6 9 -33 2368.89 2297.00 150.74 o
-3 9 -33 13864.05 13851.33 328.34 o
0 9 -33 7597.41 7338.01 236.74 o
3 9 -33 4219.29 4471.29 289.80 o
-11 10 -33 1404.67 1479.58 135.43 o
-8 10 -33 4739.45 4683.94 197.42 o
-5 10 -33 5263.97 5384.81 205.31 o
-2 10 -33 13826.06 14537.81 332.01 o
1 10 -33 3339.21 3083.95 168.23 o
-10 11 -33 3353.74 3841.84 193.74 o
-7 11 -33 5583.00 5770.37 262.39 o
-4 11 -33 1510.92 1530.27 161.66 o
-1 11 -33 11224.50 11450.55 551.04 o
-9 12 -33 990.85 922.58 118.97 o
-6 12 -33 10039.10 10118.43 527.09 o
-3 12 -33 1050.25 1276.63 161.66 o
-1 1 -32 9131.11 9893.04 234.83 o
-3 2 -32 6955.81 7126.79 203.46 o
0 2 -32 1899.72 1795.82 105.67 o
-5 3 -32 2555.54 2431.20 112.88 o
-2 3 -32 3823.43 3933.93 265.74 o
1 3 -32 7841.63 7395.90 168.54 o
-7 4 -32 13586.30 13755.09 306.98 o
-4 4 -32 10222.43 9732.44 243.83 o
-1 4 -32 2211.88 2126.32 97.59 o
2 4 -32 4970.45 5225.81 190.80 o
-9 5 -32 8525.94 8463.97 244.57 o
-6 5 -32 6789.59 6282.15 209.34 o
-3 5 -32 9264.64 8602.98 195.20 o
0 5 -32 4569.40 4578.76 140.90 o
3 5 -32 4857.96 5215.83 181.99 o
-11 6 -32 151.67 204.64 142.36 o
-8 6 -32 1055.04 1152.95 110.55 o
-5 6 -32 11110.10 10901.95 201.23 o
-2 6 -32 2408.43 2623.71 134.77 o
1 6 -32 501.07 457.63 83.23 o
4 6 -32 360.33 159.34 91.06 o
-13 7 -32 1070.46 572.23 143.27 o
-10 7 -32 7046.82 6649.14 234.64 o
-7 7 -32 10674.39 10448.74 267.79 o
-4 7 -32 431.40 323.66 69.80 o
-1 7 -32 764.80 753.55 93.57 o
2 7 -32 3311.42 3433.96 166.27 o
5 7 -32 828.19 907.13 147.27 o
-12 8 -32 2481.84 2171.69 150.14 o
-9 8 -32 1211.19 1242.68 157.68 o
-6 8 -32 1250.51 1277.60 133.36 o
-3 8 -32 8114.53 7910.55 216.58 o
0 8 -32 3159.27 3282.70 160.40 o
3 8 -32 1746.10 1959.65 176.05 o
-11 9 -32 4445.31 4363.56 191.55 o
-8 9 -32 5708.80 5416.50 223.67 o
-5 9 -32 4103.46 3874.57 170.05 o
-2 9 -32 1510.42 1774.63 120.65 o
1 9 -32 3161.83 3312.44 167.81 o
4 9 -32 155.65 0.00 172.86 o
-10 10 -32 925.89 943.01 116.48 o
-7 10 -32 1956.06 2222.42 138.62 o
-4 10 -32 5929.60 5984.25 251.66 o
-1 10 -32 4247.80 4518.35 187.68 o
2 10 -32 739.79 650.87 162.70 o
-12 11 -32 297.15 305.05 115.36 o
-9 11 -32 2073.51 2086.87 136.64 o
-6 11 -32 1950.37 2123.14 144.51 o
-3 11 -32 671.24 972.95 183.03 o
0 11 -32 298.52 314.05 112.92 o
-11 12 -32 2259.98 2175.31 156.03 o
-8 12 -32 526.28 443.71 109.48 o
-5 12 -32 1161.63 1209.33 147.27 o
-2 12 -32 945.58 813.50 143.27 o
-7 13 -32 3002.08 3042.93 168.03 o
-4 13 -32 2010.43 1917.13 179.32 o
0 1 -31 55852.68 52910.81 782.75 o
-2 2 -31 4712.91 4228.18 146.53 o
1 2 -31 22088.93 21323.94 539.11 o
-4 3 -31 12032.33 11092.35 202.99 o
-1 3 -31 1087.30 984.20 82.19 o
2 3 -31 25007.19 23598.02 364.67 o
-6 4 -31 3363.73 3417.33 130.55 o
-3 4 -31 19150.20 18828.11 303.31 o
0 4 -31 16682.41 17111.68 290.65 o
3 4 -31 8913.77 8911.58 230.87 o
-8 5 -31 12239.33 11507.27 295.34 o
-5 5 -31 38032.91 37788.57 759.84 o
-2 5 -31 9806.14 8865.25 195.50 o
1 5 -31 37284.73 36659.93 763.39 o
4 5 -31 11686.02 11074.88 283.71 o
-10 6 -31 27855.75 26944.18 1067.69 o
-7 6 -31 5352.73 4542.61 169.62 o
-4 6 -31 26972.10 26059.48 358.87 o
-1 6 -31 6417.73 6579.36 197.42 o
2 6 -31 5988.15 5212.30 201.07 o
5 6 -31 337.69 329.58 188.12 o
-12 7 -31 4054.84 4383.11 247.98 o
-9 7 -31 20771.80 20037.89 410.35 o
-6 7 -31 21775.80 20850.78 504.59 o
-3 7 -31 9603.32 8845.49 234.40 o
0 7 -31 295.24 273.02 81.77 o
3 7 -31 11068.65 10627.21 279.80 o
6 7 -31 2772.09 2788.92 244.04 o
-11 8 -31 5320.96 5576.30 207.21 o
-8 8 -31 12300.18 11586.42 291.30 o
-5 8 -31 366.86 319.06 84.02 o
-2 8 -31 15083.65 15295.22 316.59 o
1 8 -31 11060.45 10415.48 313.27 o
4 8 -31 1076.71 1240.55 223.71 o
-13 9 -31 10279.74 10404.96 300.86 o
-10 9 -31 1987.86 2095.91 142.52 o
-7 9 -31 10895.32 10639.86 275.80 o
-4 9 -31 22767.72 22469.75 725.61 o
-1 9 -31 8117.46 7758.45 302.01 o
2 9 -31 17174.46 16914.38 456.53 o
-12 10 -31 1132.94 1123.18 131.38 o
-9 10 -31 19041.01 19277.52 410.62 o
-6 10 -31 5.72 0.00 84.02 o
-3 10 -31 29312.65 30320.70 654.19 o
0 10 -31 10444.84 10564.88 281.67 o
3 10 -31 3008.97 2816.66 294.89 o
-11 11 -31 1841.31 2029.33 148.20 o
-8 11 -31 13185.69 12846.89 326.67 o
-5 11 -31 7561.43 8223.47 250.31 o
-2 11 -31 4878.34 5171.18 319.84 o
1 11 -31 1435.97 1745.76 144.73 o
-10 12 -31 2425.37 2039.80 262.68 o
-7 12 -31 6497.79 6735.27 305.90 o
-4 12 -31 1540.07 1432.22 345.73 o
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