#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/45/2234535.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_2234535_Fobs
loop_
_publ_author_name
'Hoseinzadeh, Fatemeh'
'Shirvan, Sadif A.'
'Haydari Dezfuli, Sara'
_publ_section_title
;
catena-Poly[[(2-aminopyrimidine-\kN^1^)(thiocyanato-\kS)mercury(II)]-\m-thiocyanato-\k^2^S:N]
;
_journal_coeditor_code BT5873
_journal_issue 5
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m646
_journal_volume 68
_journal_year 2012
_space_group_IT_number 15
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_cell_angle_alpha 90.000
_cell_angle_beta 136.222
_cell_angle_gamma 90.000
_cell_length_a 25.8190
_cell_length_b 6.0060
_cell_length_c 20.1176
_exptl_crystal_F_000 472.00
_reflns_d_resolution_high 0.8108
_[local]_cod_data_source_file bt5873Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' HG(SCN)2+2-AMINOPYRIMIDINE'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 781.24
_shelx_f_squared_multiplier 1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
4 0 0 43901.14 45019.59 1490.04 o
6 0 0 94713.14 89521.22 4637.23 o
8 0 0 3434.51 3837.36 441.59 o
10 0 0 72963.79 72280.03 2864.09 o
12 0 0 58098.12 53774.35 2848.60 o
14 0 0 8336.39 7860.98 428.90 o
16 0 0 1136.45 1179.59 536.10 o
18 0 0 3100.37 3388.03 375.49 o
20 0 0 545.61 990.53 425.45 o
22 0 0 373.61 1600.92 669.12 o
1 1 0 71376.35 68810.58 1251.86 o
3 1 0 82677.96 89613.95 1519.84 o
5 1 0 37428.09 39955.32 2233.83 o
7 1 0 29031.09 28280.87 863.56 o
9 1 0 91057.97 93202.43 1434.47 o
11 1 0 16379.20 16189.10 607.84 o
13 1 0 5320.46 5795.86 329.01 o
15 1 0 8162.05 7428.86 352.44 o
17 1 0 488.77 793.48 321.76 o
19 1 0 2146.54 2409.89 416.18 o
21 1 0 1137.05 1647.91 717.32 o
0 2 0 14985.37 14700.51 562.45 o
2 2 0 16415.74 16721.15 574.27 o
4 2 0 2934.18 3388.80 450.00 o
6 2 0 1123.94 1843.24 420.68 o
8 2 0 105.32 552.91 362.22 o
10 2 0 3983.26 4707.08 628.11 o
12 2 0 11029.04 11728.52 722.76 o
14 2 0 109.86 682.41 335.73 o
16 2 0 31.17 62.30 423.19 o
18 2 0 203.58 897.18 797.08 o
20 2 0 157.83 280.89 516.71 o
1 3 0 4833.90 5336.21 330.03 o
3 3 0 23013.64 22501.78 404.92 o
5 3 0 18807.06 20199.73 517.29 o
7 3 0 174.97 923.53 360.60 o
9 3 0 16510.25 16509.88 470.18 o
11 3 0 4585.68 4506.46 337.82 o
13 3 0 559.04 397.70 308.49 o
15 3 0 4029.39 4011.64 731.21 o
17 3 0 1211.17 833.49 420.40 o
19 3 0 36.42 731.53 441.63 o
0 4 0 55127.31 54307.31 595.54 o
2 4 0 10468.80 10768.02 649.25 o
4 4 0 29338.74 28921.00 898.73 o
6 4 0 68944.19 69072.60 2596.39 o
8 4 0 27034.47 27351.95 1086.83 o
10 4 0 2707.49 3078.14 413.15 o
12 4 0 17726.46 16850.00 882.96 o
14 4 0 1086.94 1985.15 462.02 o
16 4 0 997.06 1884.79 492.12 o
18 4 0 4104.99 4169.31 539.02 o
1 5 0 25786.23 24899.51 582.71 o
3 5 0 59901.61 59647.48 1585.10 o
5 5 0 7957.31 8085.26 360.05 o
7 5 0 11251.83 11139.67 638.91 o
9 5 0 19919.50 19521.83 539.90 o
11 5 0 665.23 1255.89 364.32 o
13 5 0 4035.88 4553.42 662.41 o
15 5 0 5327.28 5682.86 462.92 o
0 6 0 13503.04 13217.34 1021.99 o
2 6 0 66.89 0.00 405.79 o
4 6 0 4332.08 3908.39 378.06 o
6 6 0 8745.03 8909.55 389.04 o
8 6 0 1034.13 1037.10 429.41 o
10 6 0 2704.04 2282.98 468.46 o
12 6 0 1784.53 2030.60 397.18 o
1 7 0 43.58 683.86 448.31 o
3 7 0 824.22 914.88 490.27 o
5 7 0 120.49 858.07 637.48 o
7 7 0 42.84 338.92 545.05 o
-21 1 1 1750.26 2446.83 574.01 o
-19 1 1 1294.73 1331.94 457.71 o
-17 1 1 198.39 544.31 296.79 o
-15 1 1 6790.41 6614.42 348.31 o
-13 1 1 7767.10 7631.81 602.95 o
-11 1 1 180.22 379.77 294.70 o
-9 1 1 42466.93 44372.89 1534.21 o
-7 1 1 62319.35 63922.05 2427.00 o
-5 1 1 9937.74 11008.61 688.04 o
-3 1 1 63127.41 66031.58 2384.90 o
-1 1 1 134479.58 124567.96 923.53 o
1 1 1 1333.98 1511.35 463.00 o
3 1 1 88658.95 96648.08 7184.83 o
5 1 1 81873.88 83587.48 3218.08 o
7 1 1 361.13 793.08 318.61 o
9 1 1 35491.00 35175.96 1180.03 o
11 1 1 9700.57 9066.33 332.59 o
13 1 1 232.89 0.00 326.28 o
15 1 1 3676.13 4087.03 394.19 o
17 1 1 1827.67 1973.90 399.77 o
19 1 1 12.26 19.72 395.85 o
-22 2 1 1026.01 1333.56 375.74 o
-20 2 1 21.69 805.45 490.39 o
-18 2 1 6500.63 6469.25 885.21 o
-16 2 1 12585.11 12037.61 1236.28 o
-14 2 1 771.66 1077.27 325.75 o
-12 2 1 28347.17 26295.70 1400.34 o
-10 2 1 77815.77 77960.45 3104.14 o
-8 2 1 2239.06 2755.61 388.93 o
-6 2 1 132525.38 138584.61 2934.46 o
-4 2 1 164463.13 165708.44 4900.36 o
-2 2 1 11.04 166.48 333.93 o
0 2 1 138605.50 129535.85 2659.26 o
2 2 1 162624.03 159585.94 5209.22 o
4 2 1 651.59 1174.20 414.19 o
6 2 1 95812.27 95915.81 7532.89 o
8 2 1 65026.97 62103.95 4338.49 o
10 2 1 24.75 319.08 422.78 o
12 2 1 15260.47 14812.49 565.86 o
14 2 1 18887.19 17226.78 480.02 o
16 2 1 148.18 0.00 571.79 o
18 2 1 2982.07 3067.99 427.63 o
20 2 1 679.84 872.89 450.90 o
-21 3 1 588.49 2433.14 536.86 o
-19 3 1 3123.52 3572.46 447.29 o
-17 3 1 163.17 116.26 389.40 o
-15 3 1 5966.67 6100.17 358.57 o
-13 3 1 27084.02 26041.88 1583.16 o
-11 3 1 457.92 609.26 301.43 o
-9 3 1 57148.90 58418.53 794.93 o
-7 3 1 48426.65 49584.95 1611.84 o
-5 3 1 5184.70 5997.66 501.43 o
-3 3 1 105083.34 102533.48 2554.26 o
-1 3 1 80072.20 76200.13 829.66 o
1 3 1 1067.74 1393.92 310.90 o
3 3 1 70328.58 68111.57 2053.10 o
5 3 1 68363.60 71623.26 2905.16 o
7 3 1 474.06 476.23 376.96 o
9 3 1 30686.24 28668.57 1239.74 o
11 3 1 12068.72 11349.32 398.82 o
13 3 1 6.15 0.00 425.42 o
15 3 1 9619.46 8624.97 858.12 o
17 3 1 2785.68 2601.61 504.18 o
19 3 1 28.99 1131.41 521.29 o
-18 4 1 374.92 1160.02 454.62 o
-16 4 1 1632.52 1187.48 374.64 o
-14 4 1 1445.00 1419.62 401.50 o
-12 4 1 255.19 778.71 741.85 o
-10 4 1 4211.12 4240.69 398.87 o
-8 4 1 663.06 999.31 314.22 o
-6 4 1 4507.97 4514.45 363.76 o
-4 4 1 32045.43 30783.96 669.50 o
-2 4 1 8163.51 7789.25 348.87 o
0 4 1 9787.68 9552.81 351.23 o
2 4 1 16294.31 16779.49 905.40 o
4 4 1 5138.24 4291.89 315.97 o
6 4 1 26360.28 26508.77 675.26 o
8 4 1 3614.78 3461.51 389.07 o
10 4 1 1351.20 1052.40 342.55 o
12 4 1 888.92 1090.91 302.02 o
14 4 1 145.02 718.90 371.21 o
16 4 1 1240.30 2332.39 670.76 o
-17 5 1 909.98 1078.06 471.66 o
-15 5 1 1117.39 1088.52 437.70 o
-13 5 1 356.89 807.49 339.68 o
-11 5 1 714.53 595.91 366.63 o
-9 5 1 1044.18 1740.31 600.04 o
-7 5 1 1340.40 1496.38 447.17 o
-5 5 1 165.00 316.26 314.99 o
-3 5 1 7431.42 7631.81 449.28 o
-1 5 1 9244.84 11075.09 365.64 o
1 5 1 884.34 1347.04 454.76 o
3 5 1 3011.22 2931.61 296.90 o
5 5 1 3213.46 2645.37 458.38 o
7 5 1 40.93 0.00 517.68 o
9 5 1 776.40 1312.55 473.80 o
11 5 1 2460.01 2122.17 321.32 o
13 5 1 738.62 1454.62 438.15 o
15 5 1 13.34 891.11 465.15 o
-12 6 1 7005.47 6443.73 369.27 o
-10 6 1 8107.12 7818.10 376.35 o
-8 6 1 124.71 852.34 375.07 o
-6 6 1 8945.48 9318.90 505.96 o
-4 6 1 15345.82 15206.27 421.03 o
-2 6 1 38.88 247.65 495.05 o
0 6 1 22539.73 22712.71 500.31 o
2 6 1 22695.43 23024.17 455.02 o
4 6 1 519.59 1145.02 501.32 o
6 6 1 10732.07 10650.43 810.08 o
8 6 1 8175.00 8280.85 517.28 o
10 6 1 22.12 404.05 450.83 o
-7 7 1 7191.13 6263.41 477.69 o
-5 7 1 175.32 1204.29 551.59 o
-3 7 1 13191.14 11683.08 435.37 o
-1 7 1 12252.92 12233.78 621.67 o
1 7 1 3.04 644.51 447.96 o
3 7 1 5477.45 6440.98 473.15 o
5 7 1 7647.57 8212.32 720.08 o
-22 0 2 2206.51 1955.06 608.18 o
-20 0 2 3360.61 3959.91 461.80 o
-18 0 2 4424.27 4959.84 548.71 o
-16 0 2 18750.77 18848.92 1195.25 o
-14 0 2 7429.14 6863.55 432.54 o
-12 0 2 12462.50 12726.64 546.15 o
-10 0 2 83756.60 84820.69 692.28 o
-8 0 2 101091.10 97081.95 2725.60 o
-6 0 2 774.28 1324.50 520.25 o
-4 0 2 376963.91 311868.25 9255.77 o
0 0 2 43936.20 50372.19 748.28 o
2 0 2 610336.31 582162.00 2137.44 o
4 0 2 205258.66 217431.27 3569.96 o
6 0 2 64511.68 66946.93 1307.73 o
8 0 2 62777.28 62946.41 808.42 o
10 0 2 4401.38 4147.91 553.36 o
12 0 2 13854.81 12490.60 799.65 o
14 0 2 15484.70 14949.08 702.37 o
16 0 2 3430.14 3005.75 368.15 o
18 0 2 630.11 1601.19 382.99 o
20 0 2 675.00 1042.83 575.52 o
-23 1 2 816.28 326.28 462.44 o
-21 1 2 28.95 1220.34 443.55 o
-19 1 2 4781.26 4636.29 401.22 o
-17 1 2 1881.05 2460.52 377.26 o
-15 1 2 3558.96 3299.90 335.79 o
-13 1 2 41481.03 42528.98 1935.10 o
-11 1 2 48921.44 48657.41 1316.80 o
-9 1 2 21447.02 23493.77 1148.06 o
-7 1 2 145208.95 159446.39 2655.93 o
-5 1 2 13075.94 13453.51 933.54 o
-3 1 2 60780.68 64782.25 2559.15 o
-1 1 2 168787.91 153300.20 1790.81 o
1 1 2 70470.80 75844.00 2160.56 o
3 1 2 12227.84 11981.19 424.21 o
5 1 2 68904.70 72147.97 1960.58 o
7 1 2 4216.14 4146.96 279.33 o
9 1 2 9955.22 10243.00 472.28 o
11 1 2 33885.41 32932.50 604.11 o
13 1 2 9530.26 8053.32 351.29 o
15 1 2 1037.86 1349.24 346.03 o
17 1 2 1298.70 1407.53 500.81 o
19 1 2 16.19 618.86 369.76 o
-22 2 2 178.38 836.85 599.69 o
-20 2 2 915.72 547.47 413.21 o
-18 2 2 588.51 1056.97 481.24 o
-16 2 2 446.03 302.75 330.66 o
-14 2 2 695.61 1135.55 323.26 o
-12 2 2 43.79 0.00 518.72 o
-10 2 2 12292.34 11951.91 405.60 o
-8 2 2 11598.64 12973.07 415.94 o
-6 2 2 6552.27 7452.95 613.95 o
-4 2 2 2239.03 2062.56 353.58 o
-2 2 2 2574.92 2533.81 406.00 o
0 2 2 17284.29 17634.34 665.45 o
2 2 2 556.37 1010.38 430.55 o
4 2 2 5623.36 6171.18 342.40 o
6 2 2 120.80 38.51 292.12 o
8 2 2 1189.56 1372.63 603.79 o
10 2 2 410.22 201.28 296.16 o
12 2 2 34.12 379.21 380.04 o
14 2 2 1996.95 2724.13 435.36 o
16 2 2 90.89 724.46 461.50 o
18 2 2 187.48 0.00 563.67 o
-21 3 2 799.59 970.91 369.85 o
-19 3 2 1969.78 1794.52 419.13 o
-17 3 2 1149.07 1173.64 359.42 o
-15 3 2 507.44 974.95 463.45 o
-13 3 2 7153.94 6308.63 283.83 o
-11 3 2 1197.22 989.69 298.94 o
-9 3 2 18595.33 19465.15 355.09 o
-7 3 2 49516.49 50820.21 1365.42 o
-5 3 2 11401.23 12525.73 372.03 o
-3 3 2 10385.97 10609.38 321.24 o
-1 3 2 18137.43 18594.47 436.63 o
1 3 2 946.69 1143.80 328.70 o
3 3 2 6836.35 6556.31 378.44 o
5 3 2 23249.79 24515.42 841.86 o
7 3 2 14544.70 14527.16 633.28 o
9 3 2 547.81 246.76 329.78 o
11 3 2 2597.98 1862.98 341.43 o
13 3 2 1184.10 2112.87 392.00 o
15 3 2 269.50 519.94 425.83 o
17 3 2 1332.46 2639.67 532.53 o
-20 4 2 575.21 1770.58 456.10 o
-18 4 2 1207.21 1601.55 417.23 o
-16 4 2 11395.54 11031.76 815.09 o
-14 4 2 4559.27 4603.41 589.39 o
-12 4 2 4896.57 4723.27 332.08 o
-10 4 2 42226.14 41254.73 1392.04 o
-8 4 2 14549.35 15839.95 552.99 o
-6 4 2 26850.08 26936.89 656.25 o
-4 4 2 89530.17 84486.11 2717.88 o
-2 4 2 29813.25 28650.86 717.90 o
0 4 2 14283.39 13031.65 308.30 o
2 4 2 45241.25 43876.55 1636.46 o
4 4 2 18736.07 18677.34 1031.82 o
6 4 2 9688.80 9851.34 489.10 o
8 4 2 36934.74 37312.28 1384.84 o
10 4 2 7273.50 8054.99 995.47 o
12 4 2 315.54 545.80 450.56 o
14 4 2 6512.51 7125.37 390.75 o
16 4 2 605.86 295.60 499.89 o
-17 5 2 1678.77 1851.83 457.79 o
-15 5 2 888.10 1905.46 432.47 o
-13 5 2 11140.78 10815.13 402.21 o
-11 5 2 7898.19 7224.64 350.08 o
-9 5 2 3514.52 4019.39 455.08 o
-7 5 2 31286.85 29673.13 733.00 o
-5 5 2 21076.41 20464.46 478.41 o
-3 5 2 4282.69 4619.69 405.00 o
-1 5 2 59774.30 57519.53 1783.72 o
1 5 2 22111.15 22119.50 959.54 o
3 5 2 12155.83 11040.94 467.58 o
5 5 2 47183.89 46023.88 496.32 o
7 5 2 4861.95 5821.98 491.79 o
9 5 2 3915.12 4228.92 495.71 o
11 5 2 8021.62 7952.54 482.09 o
13 5 2 791.82 1184.03 569.69 o
-14 6 2 2371.52 4473.57 478.70 o
-12 6 2 24.90 998.41 448.02 o
-10 6 2 4699.59 5197.82 581.16 o
-8 6 2 4592.75 5129.20 351.82 o
-6 6 2 352.19 1354.73 536.90 o
-4 6 2 14336.30 14047.64 738.74 o
-2 6 2 2621.97 2885.80 377.90 o
0 6 2 1469.00 2369.74 411.33 o
2 6 2 6820.19 7127.85 777.87 o
4 6 2 938.53 1873.05 411.51 o
6 6 2 4914.66 4605.89 595.45 o
8 6 2 3835.91 4274.95 1211.05 o
10 6 2 174.17 67.51 348.33 o
-7 7 2 7.96 763.24 834.88 o
-5 7 2 11.01 1327.80 729.01 o
-3 7 2 13.52 1127.87 451.93 o
-1 7 2 619.92 1065.83 367.66 o
1 7 2 776.54 1723.89 407.22 o
3 7 2 42.86 912.29 409.73 o
5 7 2 183.77 0.00 548.55 o
-23 1 3 408.90 739.65 363.03 o
-21 1 3 298.24 919.28 369.71 o
-19 1 3 7362.59 6543.16 400.82 o
-17 1 3 5330.63 5068.58 343.41 o
-15 1 3 663.33 734.77 299.73 o
-13 1 3 21474.10 21695.07 359.87 o
-11 1 3 22101.63 20262.36 1258.24 o
-9 1 3 3433.02 4529.39 347.36 o
-7 1 3 43022.24 49407.41 728.37 o
-5 1 3 161452.67 160706.58 5904.26 o
-3 1 3 1076.51 1020.28 395.49 o
-1 1 3 14276.02 16476.96 555.23 o
1 1 3 69840.40 72604.84 3065.45 o
3 1 3 4615.96 4705.73 282.53 o
5 1 3 68116.85 69665.50 1536.08 o
7 1 3 36022.00 35588.80 901.82 o
9 1 3 1900.40 2199.28 250.46 o
11 1 3 8334.94 8446.29 318.39 o
13 1 3 2735.68 3112.69 396.57 o
15 1 3 51.80 406.78 327.46 o
17 1 3 969.51 979.26 351.02 o
-22 2 3 1268.80 1995.64 496.55 o
-20 2 3 4881.38 4355.50 461.39 o
-18 2 3 19.32 192.01 444.53 o
-16 2 3 12129.25 12357.45 676.23 o
-14 2 3 51243.43 51232.63 3138.85 o
-12 2 3 2186.42 2708.78 417.83 o
-10 2 3 69306.69 72273.84 3061.98 o
-8 2 3 119812.68 124383.27 3578.57 o
-6 2 3 5466.35 6016.91 392.07 o
-4 2 3 185457.59 180282.94 4683.86 o
-2 2 3 227075.84 206898.08 4269.32 o
0 2 3 1386.42 1594.72 389.01 o
2 2 3 99777.18 101804.61 2228.27 o
4 2 3 98803.32 101780.23 5073.42 o
6 2 3 1648.75 1811.37 371.07 o
8 2 3 28564.78 29265.27 1174.33 o
10 2 3 24741.89 23747.49 1339.35 o
12 2 3 13.95 306.85 376.36 o
14 2 3 5214.86 5475.48 528.94 o
16 2 3 3644.89 3121.39 364.01 o
18 2 3 155.94 0.00 764.57 o
-21 3 3 140.08 937.17 389.67 o
-19 3 3 2812.02 3236.58 394.88 o
-17 3 3 13862.82 13863.42 509.67 o
-15 3 3 2796.15 2812.78 400.79 o
-13 3 3 15109.19 16423.43 412.93 o
-11 3 3 40414.17 40971.39 634.92 o
-9 3 3 5069.96 5009.26 519.88 o
-7 3 3 103108.67 105009.95 4936.29 o
-5 3 3 123597.06 116871.07 3014.17 o
-3 3 3 2418.90 2460.68 299.98 o
-1 3 3 89548.63 85598.39 2248.35 o
1 3 3 44588.88 45210.19 1448.19 o
3 3 3 333.12 1207.47 329.59 o
5 3 3 53246.50 51022.22 1021.03 o
7 3 3 32698.96 31104.16 1059.71 o
9 3 3 1.52 0.00 306.84 o
11 3 3 6037.80 5809.23 592.33 o
13 3 3 5674.41 5633.40 466.20 o
15 3 3 11.86 1136.81 420.99 o
17 3 3 1666.53 2891.78 422.35 o
-20 4 3 1174.80 1899.23 754.38 o
-18 4 3 265.51 1125.49 379.82 o
-16 4 3 182.64 369.02 337.49 o
-14 4 3 3782.49 4328.73 467.52 o
-12 4 3 300.75 0.00 416.78 o
-10 4 3 709.41 1053.87 597.66 o
-8 4 3 4335.86 4274.40 340.81 o
-6 4 3 5196.24 5079.15 275.80 o
-4 4 3 1534.25 1507.54 295.22 o
-2 4 3 19841.01 18973.24 424.74 o
0 4 3 833.30 1138.06 308.29 o
2 4 3 9183.65 9215.38 398.93 o
4 4 3 14789.44 16129.53 650.28 o
6 4 3 386.79 863.33 308.53 o
8 4 3 7631.21 7234.76 352.01 o
10 4 3 1354.15 1610.98 397.81 o
12 4 3 1342.07 1453.64 373.58 o
14 4 3 817.98 885.52 335.94 o
-17 5 3 49.17 727.29 542.84 o
-15 5 3 2469.45 2204.33 348.27 o
-13 5 3 3470.59 3286.47 385.28 o
-11 5 3 1946.08 2068.13 460.38 o
-9 5 3 25.99 271.90 349.85 o
-7 5 3 1024.00 1614.95 380.93 o
-5 5 3 259.11 1103.33 402.95 o
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