# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' HgSpCl2 compound in P 21 21 21' _shelx_refln_list_code 4 _shelx_F_calc_maximum 425.99 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7703 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 11.1909 _cell_length_b 12.1156 _cell_length_c 12.6742 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 80074.62 80964.78 676.13 o 4 0 0 3920.91 3961.05 103.72 o 6 0 0 16417.83 16857.43 226.56 o 8 0 0 27783.40 27261.52 359.35 o 10 0 0 12583.49 12662.88 845.35 o 12 0 0 1435.71 1628.61 228.55 o 14 0 0 0.68 -146.34 294.76 o 1 1 0 458.72 487.39 42.66 o 2 1 0 29377.20 30382.38 1228.72 o 3 1 0 65.18 139.08 88.29 o 4 1 0 58637.10 59220.21 2524.37 o 5 1 0 21.06 125.23 65.04 o 6 1 0 24718.06 25459.06 524.75 o 7 1 0 265.50 355.51 76.05 o 8 1 0 1985.50 1974.08 109.65 o 9 1 0 9.77 11.23 112.73 o 10 1 0 302.84 396.15 124.68 o 11 1 0 42.68 -90.45 170.49 o 12 1 0 2409.84 2668.76 167.70 o 13 1 0 1.23 97.29 185.07 o 14 1 0 1550.99 1782.88 282.32 o 0 2 0 181469.36 149976.02 549.77 o 1 2 0 2147.99 1957.71 204.01 o 2 2 0 24973.80 23864.04 1806.07 o 3 2 0 682.72 595.46 68.63 o 4 2 0 4300.76 4294.88 145.23 o 5 2 0 658.87 772.79 126.00 o 6 2 0 7252.61 7452.66 252.91 o 7 2 0 1255.29 1054.67 118.88 o 8 2 0 21358.40 21740.30 313.96 o 9 2 0 219.54 394.47 137.19 o 10 2 0 9499.91 9760.73 276.58 o 11 2 0 8.67 -87.22 218.12 o 12 2 0 1536.23 1578.68 233.28 o 13 2 0 123.71 87.78 238.12 o 14 2 0 1.84 4.39 322.76 o 1 3 0 407.46 428.80 73.44 o 2 3 0 8870.94 8447.67 526.33 o 3 3 0 143.89 160.35 67.68 o 4 3 0 22425.70 20917.54 1678.61 o 5 3 0 108.24 58.40 84.02 o 6 3 0 12570.07 12432.56 888.75 o 7 3 0 467.77 527.21 123.43 o 8 3 0 1088.05 1115.19 143.60 o 9 3 0 105.13 300.75 174.71 o 10 3 0 313.86 407.86 229.28 o 11 3 0 16.85 383.83 164.22 o 12 3 0 1752.10 1857.89 227.74 o 13 3 0 91.14 850.70 222.80 o 14 3 0 1524.75 1242.65 303.41 o 0 4 0 31794.65 30044.28 319.39 o 1 4 0 13.03 -80.14 80.14 o 2 4 0 24518.95 23200.72 1034.89 o 3 4 0 1512.36 1462.35 85.84 o 4 4 0 1204.29 1085.93 151.27 o 5 4 0 4202.05 4311.36 136.60 o 6 4 0 7993.51 7964.65 950.10 o 7 4 0 672.66 504.22 131.38 o 8 4 0 14895.63 15269.14 871.17 o 9 4 0 732.97 881.68 250.53 o 10 4 0 5425.87 5912.17 241.27 o 11 4 0 336.38 122.76 227.45 o 12 4 0 1489.93 1724.74 227.52 o 13 4 0 368.36 356.26 265.01 o 14 4 0 3.28 185.58 289.47 o 1 5 0 16297.82 16623.34 265.91 o 2 5 0 26135.01 25327.04 723.93 o 3 5 0 1967.11 1859.53 146.32 o 4 5 0 35560.33 33929.14 2707.82 o 5 5 0 170.99 60.07 111.85 o 6 5 0 17352.36 17703.43 1272.42 o 7 5 0 2822.28 2635.42 169.89 o 8 5 0 1435.49 1395.92 162.63 o 9 5 0 2345.98 2291.68 200.72 o 10 5 0 1021.74 1150.53 174.14 o 11 5 0 385.45 459.03 203.78 o 12 5 0 1470.81 1313.96 406.19 o 13 5 0 110.72 167.72 251.85 o 0 6 0 43916.14 42909.10 477.98 o 1 6 0 1378.25 1156.57 99.89 o 2 6 0 25206.54 24641.18 527.61 o 3 6 0 14958.71 15029.46 364.99 o 4 6 0 1471.83 1435.72 116.49 o 5 6 0 9287.60 8976.39 211.19 o 6 6 0 4644.60 4659.70 189.89 o 7 6 0 2144.97 2322.22 236.06 o 8 6 0 6264.18 6657.93 244.56 o 9 6 0 92.52 126.11 172.44 o 10 6 0 3420.47 3350.27 241.70 o 11 6 0 918.54 539.40 268.66 o 12 6 0 1082.48 1040.98 257.50 o 13 6 0 323.11 189.09 333.67 o 1 7 0 11944.84 11416.88 213.90 o 2 7 0 13011.73 13865.36 309.68 o 3 7 0 2537.25 2491.70 137.28 o 4 7 0 17125.91 17010.91 808.90 o 5 7 0 468.05 746.78 128.57 o 6 7 0 12933.62 12767.94 287.82 o 7 7 0 2864.70 2498.78 254.01 o 8 7 0 2495.59 2809.62 240.82 o 9 7 0 3994.61 3636.47 245.00 o 10 7 0 770.46 883.99 199.24 o 11 7 0 405.49 645.53 215.49 o 12 7 0 905.81 1022.90 776.86 o 13 7 0 9.80 -316.41 316.41 o 0 8 0 13690.47 13326.32 350.52 o 1 8 0 197.85 215.23 171.41 o 2 8 0 6473.54 6515.69 190.36 o 3 8 0 4182.62 4231.73 173.69 o 4 8 0 1162.78 1101.71 164.64 o 5 8 0 3479.43 3279.37 182.69 o 6 8 0 756.14 941.63 166.16 o 7 8 0 1041.23 1348.77 171.87 o 8 8 0 1973.23 1980.42 214.00 o 9 8 0 47.34 105.64 222.31 o 10 8 0 2087.24 1892.43 256.08 o 11 8 0 558.77 185.20 265.10 o 12 8 0 346.29 72.43 323.79 o 1 9 0 4939.70 5269.78 198.74 o 2 9 0 8874.28 9127.22 241.50 o 3 9 0 3107.25 3122.48 182.66 o 4 9 0 8438.58 8650.20 258.14 o 5 9 0 192.89 278.17 212.62 o 6 9 0 4913.40 4967.23 314.44 o 7 9 0 1335.29 1477.26 193.97 o 8 9 0 454.78 181.20 266.09 o 9 9 0 3021.23 3399.06 416.45 o 10 9 0 395.17 473.64 232.35 o 11 9 0 560.62 1028.43 331.47 o 0 10 0 6734.00 7580.30 325.25 o 1 10 0 606.65 865.96 152.14 o 2 10 0 2369.56 2301.76 182.07 o 3 10 0 5838.34 5928.30 620.09 o 4 10 0 8.70 34.62 179.43 o 5 10 0 5952.65 6030.66 258.33 o 6 10 0 1140.37 1332.81 400.15 o 7 10 0 1308.03 941.84 221.99 o 8 10 0 1526.34 2102.78 291.00 o 9 10 0 14.09 39.01 418.65 o 10 10 0 983.08 568.87 334.40 o 11 10 0 436.07 216.64 292.28 o 1 11 0 12808.53 13260.86 825.20 o 2 11 0 3064.72 3061.62 265.91 o 3 11 0 3668.94 3793.23 224.14 o 4 11 0 3802.18 3794.97 232.69 o 5 11 0 941.78 847.89 208.45 o 6 11 0 2355.10 2245.09 236.68 o 7 11 0 2192.56 2581.45 255.43 o 8 11 0 43.21 234.47 285.51 o 9 11 0 2265.06 2190.88 384.58 o 10 11 0 58.48 -145.73 324.76 o 0 12 0 1684.20 1645.64 320.49 o 1 12 0 988.02 874.80 199.85 o 2 12 0 881.68 1193.76 312.24 o 3 12 0 5829.21 6313.51 285.20 o 4 12 0 62.64 284.22 185.30 o 5 12 0 5204.05 6132.33 387.88 o 6 12 0 313.69 209.09 463.88 o 7 12 0 1267.57 1528.57 255.97 o 8 12 0 615.28 1003.51 256.14 o 9 12 0 1.52 131.00 292.10 o 1 13 0 4073.05 4748.21 262.43 o 2 13 0 310.10 356.55 206.03 o 3 13 0 1326.80 1227.91 235.30 o 4 13 0 1500.90 1472.30 248.80 o 5 13 0 132.82 -235.88 269.09 o 6 13 0 1497.34 1746.54 330.92 o 7 13 0 991.32 949.38 279.59 o 8 13 0 104.90 146.77 319.47 o 0 14 0 1291.04 1257.03 347.59 o 1 14 0 382.11 400.17 232.64 o 2 14 0 713.00 505.42 253.55 o 3 14 0 1581.86 1194.23 280.20 o 4 14 0 98.15 -83.11 289.13 o 5 14 0 1769.60 2395.40 279.59 o 6 14 0 112.11 78.16 314.61 o 1 15 0 1902.56 2513.15 396.49 o 2 15 0 192.05 452.10 263.59 o 3 15 0 594.67 952.02 462.60 o 4 15 0 514.02 570.31 346.49 o 1 0 1 12632.44 13767.16 209.83 o 2 0 1 32184.03 35113.58 355.84 o 3 0 1 28382.98 29713.73 200.95 o 4 0 1 66970.95 70440.28 631.31 o 5 0 1 13298.72 13777.88 129.31 o 6 0 1 24041.68 24772.20 197.62 o 7 0 1 7334.83 7567.13 130.02 o 8 0 1 3450.71 3574.44 142.32 o 9 0 1 116.40 132.90 219.71 o 10 0 1 686.21 486.40 134.28 o 11 0 1 612.58 810.95 132.26 o 12 0 1 2470.15 2537.71 170.58 o 13 0 1 1539.28 1616.85 188.88 o 14 0 1 1357.31 1660.92 207.58 o -14 1 1 17.58 12.55 208.38 o -13 1 1 43.03 -40.36 181.54 o -12 1 1 960.02 1167.80 206.46 o -11 1 1 2407.87 2391.80 159.64 o -10 1 1 6152.97 5928.47 287.91 o -9 1 1 4178.92 4237.03 144.84 o -8 1 1 11829.48 12286.29 181.18 o -7 1 1 7956.94 8061.78 135.86 o -6 1 1 5007.31 5073.23 106.79 o -5 1 1 304.73 399.76 53.83 o -4 1 1 6142.15 6592.38 212.13 o -3 1 1 3915.29 4038.44 172.82 o -2 1 1 27266.26 28411.18 1107.81 o -1 1 1 55273.46 54418.35 1780.17 o 0 1 1 51717.54 50888.07 475.59 o 1 1 1 55877.27 55398.45 2212.67 o 2 1 1 28502.31 30127.77 995.63 o 3 1 1 3488.83 3483.85 209.61 o 4 1 1 6316.65 6876.93 139.78 o 5 1 1 487.81 567.12 56.01 o 6 1 1 5320.99 5454.04 140.31 o 7 1 1 7350.82 7695.17 201.05 o 8 1 1 13132.37 13109.55 183.48 o 9 1 1 3739.03 3842.90 137.90 o 10 1 1 5472.10 5345.74 162.89 o 11 1 1 2261.90 2445.83 154.70 o 12 1 1 903.47 936.34 157.97 o 13 1 1 39.13 194.07 184.13 o 14 1 1 9.11 -128.39 230.59 o -14 2 1 1205.51 1353.61 303.55 o -13 2 1 1316.74 674.40 254.92 o -12 2 1 2127.16 2106.19 562.22 o -11 2 1 374.35 147.80 228.81 o -10 2 1 461.03 520.73 358.76 o -9 2 1 753.84 987.29 156.56 o -8 2 1 3062.67 3208.97 175.47 o -7 2 1 5108.57 5315.88 171.41 o -6 2 1 14366.42 14327.95 402.35 o -5 2 1 12785.29 12843.73 951.20 o -4 2 1 21897.11 22378.81 1678.61 o -3 2 1 18087.30 18451.62 1363.80 o -2 2 1 9498.52 9480.73 461.68 o -1 2 1 8849.22 8794.79 537.68 o 0 2 1 536.28 450.10 52.58 o 1 2 1 8122.80 7816.31 95.42 o 2 2 1 6818.96 6625.16 510.58 o 3 2 1 15700.33 16015.62 1510.86 o 4 2 1 21027.92 21399.51 1921.63 o 5 2 1 11842.18 12103.93 627.42 o 6 2 1 12840.08 13457.39 885.82 o 7 2 1 4822.44 5082.41 159.09 o 8 2 1 2821.98 2861.36 156.59 o 9 2 1 592.58 404.43 145.38 o 10 2 1 473.07 558.89 158.43 o 11 2 1 333.32 459.82 170.36 o 12 2 1 2101.15 2019.15 229.92 o 13 2 1 1245.32 1299.15 245.51 o 14 2 1 1223.23 1260.22 374.88 o -14 3 1 46.44 69.25 287.97 o -13 3 1 161.60 294.83 272.11 o -12 3 1 718.26 608.15 228.06 o -11 3 1 1967.16 2013.85 207.48 o -10 3 1 4807.77 4896.90 256.75 o -9 3 1 4635.87 5103.98 203.33 o -8 3 1 6099.97 6188.34 370.85 o -7 3 1 7458.11 7674.31 369.75 o -6 3 1 1855.87 1564.47 134.24 o -5 3 1 1000.49 928.31 93.26 o -4 3 1 2759.52 2849.02 251.99 o -3 3 1 5078.10 4773.54 439.71 o -2 3 1 7339.67 7114.54 503.25 o -1 3 1 10875.38 10145.59 530.17 o 0 3 1 17352.88 15840.27 224.71 o 1 3 1 13615.51 12916.66 289.72 o 2 3 1 6448.85 5868.42 270.12 o 3 3 1 6537.73 6397.89 477.61 o 4 3 1 2679.98 2716.09 98.27 o 5 3 1 1176.97 1147.20 232.76 o 6 3 1 1830.56 1959.63 109.55 o 7 3 1 7085.91 7216.08 516.80 o 8 3 1 7544.19 7599.48 366.09 o 9 3 1 4746.69 4629.71 195.65 o 10 3 1 4064.63 4383.41 209.16 o 11 3 1 1899.45 2081.82 198.73 o 12 3 1 697.11 1081.00 208.77 o 13 3 1 166.31 190.58 232.83 o 14 3 1 52.12 53.52 277.53 o -14 4 1 1094.09 575.08 303.41 o -13 4 1 775.95 323.54 328.73 o -12 4 1 1832.81 1463.26 240.05 o -11 4 1 444.84 458.20 185.90 o -10 4 1 1124.94 1391.25 175.61 o -9 4 1 1863.88 2107.48 197.42 o -8 4 1 1376.43 1436.72 159.46 o -7 4 1 3459.37 3193.34 177.34 o -6 4 1 10246.25 10644.29 927.21 o -5 4 1 11017.29 10814.70 984.53 o -4 4 1 19238.38 19006.96 1148.44 o -3 4 1 11146.76 10767.84 835.83 o -2 4 1 12302.22 11726.44 612.22 o -1 4 1 6971.52 6705.86 232.95 o 0 4 1 2954.86 2982.29 92.94 o 1 4 1 7230.68 7188.74 255.11 o 2 4 1 12759.30 12283.40 161.42 o 3 4 1 11875.48 11327.22 763.12 o 4 4 1 20050.59 19102.38 1352.45 o 5 4 1 12207.20 11360.64 685.47 o 6 4 1 9860.68 9666.08 475.42 o 7 4 1 3505.08 3735.14 221.78 o 8 4 1 1189.08 1291.84 143.47 o 9 4 1 1661.13 1498.38 293.20 o 10 4 1 1043.56 1037.49 174.07 o 11 4 1 614.93 653.26 189.66 o 12 4 1 1726.93 1768.16 231.09 o 13 4 1 801.53 1166.26 252.55 o 14 4 1 957.84 1218.88 283.74 o -13 5 1 315.56 92.10 267.86 o -12 5 1 635.59 360.86 248.50 o -11 5 1 1266.01 1311.68 216.19 o -10 5 1 4174.76 4250.25 607.27 o -9 5 1 2802.60 2765.86 256.02 o -8 5 1 7322.40 7357.43 725.39 o -7 5 1 5587.03 5803.05 250.16 o -6 5 1 5359.26 5336.00 349.42 o -5 5 1 6346.98 6174.79 174.94 o -4 5 1 2076.49 2151.56 116.49 o -3 5 1 10549.90 10391.00 577.61 o -2 5 1 19916.46 19639.25 934.17 o -1 5 1 16270.05 15889.99 930.32 o 0 5 1 53518.48 52551.18 333.69 o 1 5 1 16601.04 16457.93 379.45 o 2 5 1 18819.71 18421.59 894.98 o 3 5 1 10236.47 9834.93 471.39 o 4 5 1 2130.68 2052.98 174.89 o 5 5 1 6241.82 6468.23 275.80 o 6 5 1 5700.10 5438.57 193.57 o 7 5 1 5671.99 5646.39 386.60 o 8 5 1 7661.15 7738.09 253.64 o 9 5 1 3139.36 3322.72 194.27 o 10 5 1 4429.13 4010.78 234.42 o 11 5 1 1291.72 1624.17 326.89 o 12 5 1 662.28 588.41 371.58 o 13 5 1 339.63 191.91 267.42 o -13 6 1 386.45 823.78 280.74 o -12 6 1 1130.19 1217.67 435.68 o -11 6 1 623.17 1044.54 224.54 o -10 6 1 1743.39 1501.80 220.00 o -9 6 1 1658.81 1289.37 203.36 o -8 6 1 2076.32 2472.11 189.56 o -7 6 1 5149.18 5481.06 343.19 o -6 6 1 11163.20 11211.30 903.95 o -5 6 1 6591.73 6705.32 192.40 o -4 6 1 20368.05 20305.88 1037.27 o -3 6 1 8586.07 8297.97 309.31 o -2 6 1 14750.81 14949.05 493.55 o -1 6 1 16365.79 16437.48 399.23 o 0 6 1 4813.95 4437.05 220.49 o 1 6 1 18243.79 18193.61 230.11 o 2 6 1 14869.04 14891.40 217.16 o 3 6 1 9636.69 8857.29 240.46 o 4 6 1 20957.03 20376.43 634.93 o 5 6 1 6175.11 6276.33 323.96 o 6 6 1 11337.90 10966.02 246.30 o 7 6 1 5132.67 4810.53 302.17 o 8 6 1 2080.99 2202.47 181.42 o 9 6 1 1491.01 1688.33 196.14 o 10 6 1 1568.98 1576.32 511.68 o 11 6 1 717.68 654.98 389.53 o 12 6 1 1135.32 1236.94 246.13 o 13 6 1 454.25 299.62 300.89 o -12 7 1 668.82 318.91 303.49 o -11 7 1 856.64 872.44 237.99 o -10 7 1 3461.96 3203.23 272.88 o -9 7 1 1228.65 1080.13 210.45 o -8 7 1 4514.69 4596.52 400.88 o -7 7 1 1937.64 1616.40 187.88 o -6 7 1 2335.87 2278.63 174.04 o -5 7 1 3766.13 3693.08 174.22 o -4 7 1 4229.36 4405.56 173.24 o -3 7 1 6222.85 6042.84 273.42 o -2 7 1 11435.26 11767.20 905.42 o -1 7 1 10631.12 10355.27 439.16 o 0 7 1 17626.50 17645.34 249.63 o 1 7 1 10603.70 10658.82 335.14 o 2 7 1 11693.43 11350.71 370.48 o 3 7 1 5893.95 5874.98 346.67 o 4 7 1 3660.74 3637.80 162.21 o 5 7 1 3969.21 3760.06 173.75 o 6 7 1 2476.99 2580.17 168.34 o 7 7 1 1830.01 1854.02 174.00 o 8 7 1 4416.63 4064.15 233.77 o 9 7 1 1310.48 1332.35 188.43 o 10 7 1 3801.41 3657.41 262.81 o 11 7 1 869.97 1251.40 216.04 o 12 7 1 601.42 30.01 275.37 o -12 8 1 546.34 436.44 317.25 o -11 8 1 572.16 1012.06 291.37 o -10 8 1 1161.65 800.53 370.11 o -9 8 1 934.41 1024.94 328.73 o -8 8 1 2114.40 2092.60 209.11 o -7 8 1 2371.08 1984.95 212.99 o -6 8 1 5497.98 5375.97 236.85 o -5 8 1 2489.74 2430.17 214.45 o -4 8 1 6229.71 6643.26 208.43 o -3 8 1 5123.87 5208.76 187.20 o -2 8 1 7870.76 8260.65 429.27 o -1 8 1 2255.36 2314.70 142.19 o 0 8 1 1836.10 1716.71 132.08 o 1 8 1 1875.92 1638.34 139.18 o 2 8 1 6242.42 6455.41 287.34 o 3 8 1 4389.69 4127.09 177.48 o 4 8 1 5912.86 5755.89 200.80 o 5 8 1 2517.95 2353.48 176.89 o 6 8 1 5293.35 5035.13 217.94 o 7 8 1 2847.62 2722.13 384.95 o 8 8 1 2073.58 1804.12 439.89 o 9 8 1 807.44 947.52 197.86 o 10 8 1 1057.34 1205.72 223.63 o 11 8 1 607.01 1051.20 244.67 o 12 8 1 551.79 317.96 297.41 o -11 9 1 637.85 911.93 304.19 o -10 9 1 1409.12 1368.70 404.18 o -9 9 1 939.46 1005.46 285.69 o -8 9 1 2156.04 2398.02 226.37 o -7 9 1 1805.73 1874.35 205.64 o -6 9 1 1667.41 1646.15 364.62 o -5 9 1 1885.69 1664.15 198.33 o -4 9 1 2679.59 2799.04 228.55 o -3 9 1 1401.34 1291.30 150.72 o -2 9 1 4888.76 5459.93 198.77 o -1 9 1 4649.36 4758.89 193.07 o 0 9 1 5507.28 5646.66 250.34 o 1 9 1 5167.70 5197.87 197.32 o 2 9 1 4857.44 5142.86 201.25 o 3 9 1 1676.84 1497.45 405.28 o 4 9 1 2553.72 2547.27 202.00 o 5 9 1 2002.29 1837.10 178.83 o 6 9 1 1951.13 1882.03 395.02 o 7 9 1 1669.16 1714.53 200.20 o 8 9 1 2033.58 2192.94 294.66 o 9 9 1 1039.80 1057.59 223.12 o 10 9 1 1473.46 1060.38 258.06 o 11 9 1 605.40 480.53 266.24 o -11 10 1 566.03 722.45 297.30 o -10 10 1 558.32 577.17 267.88 o -9 10 1 1426.62 1347.03 270.81 o -8 10 1 987.11 1083.82 226.45 o -7 10 1 1789.37 2075.40 224.58 o -6 10 1 1952.60 1934.67 209.81 o -5 10 1 1759.67 1953.44 193.41 o -4 10 1 2851.47 2848.17 199.52 o -3 10 1 4070.41 4023.32 209.58 o -2 10 1 7231.59 7674.26 252.64 o -1 10 1 4968.90 5039.28 218.72 o 0 10 1 2306.99 2629.92 515.52 o 1 10 1 4367.85 4391.80 207.80 o 2 10 1 6300.25 6276.26 232.55 o 3 10 1 3715.47 3542.82 203.57 o 4 10 1 2943.95 2874.38 274.52 o 5 10 1 1790.21 1447.62 199.34 o 6 10 1 2085.76 2395.58 209.69 o 7 10 1 1749.65 1893.76 236.98 o 8 10 1 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