#------------------------------------------------------------------------------
#$Date: 2016-04-03 01:49:48 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181103 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/83/2218390.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_2218390_Fobs
loop_
_publ_author_name
'Onani, Martin O.'
'Gertenbach, Jan-Andr\'e'
'Bala, Muhammad D.'
_publ_section_title
;
 Bromido-1\k<i>Br</i>-tricarbonyl-2\k^3^<i>C</i>-(2\h^5^-cyclopentadienyl)molybdenum(I)tungsten(I)(<i>W</i>---<i>Mo</i>)
;
_journal_coeditor_code           DN2343
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m780
_journal_volume                  64
_journal_year                    2008
_space_group_IT_number           114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   11.9375
_cell_length_b                   11.9375
_cell_length_c                   15.5462
_exptl_crystal_F_000             1824.00
_reflns_d_resolution_high        0.7499
_cod_data_source_file            dn2343Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' xm in P-42(1)c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            800.86
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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
1 1 0 148631.08 161242.64 6083.83 o
0 2 0 82475.02 81304.58 3646.43 o
1 2 0 5330.57 4779.05 165.59 o
2 2 0 32715.30 31643.96 1260.28 o
1 3 0 120096.09 126988.52 3432.27 o
2 3 0 12948.58 14744.77 422.49 o
3 3 0 84082.59 87270.22 3366.26 o
0 4 0 310058.09 325484.84 17559.86 o
1 4 0 105300.02 109680.40 3201.85 o
2 4 0 42485.40 39867.50 1063.38 o
3 4 0 666.11 1155.87 99.59 o
4 4 0 272813.44 274877.91 10423.59 o
1 5 0 117127.96 118549.86 3471.69 o
2 5 0 49873.10 52291.20 1475.86 o
3 5 0 137628.61 139216.94 3574.58 o
4 5 0 385.34 515.37 86.18 o
5 5 0 35462.55 34702.83 1453.14 o
0 6 0 10905.70 10539.34 782.29 o
1 6 0 35201.13 33579.88 1154.05 o
2 6 0 23901.48 23833.88 790.34 o
3 6 0 42113.64 41860.64 1144.19 o
4 6 0 4493.08 4464.59 223.83 o
5 6 0 689.24 880.26 112.71 o
6 6 0 46644.39 45603.30 1895.88 o
1 7 0 27299.39 26711.31 1197.80 o
2 7 0 35575.82 34621.36 1117.90 o
3 7 0 11750.11 11917.71 440.06 o
4 7 0 12294.40 11705.29 442.31 o
5 7 0 25188.23 25172.03 808.84 o
6 7 0 2854.46 3144.46 229.54 o
7 7 0 27312.53 25816.27 1212.92 o
0 8 0 91383.52 89723.33 5116.98 o
1 8 0 9399.94 10742.37 640.64 o
2 8 0 5252.48 5750.28 410.85 o
3 8 0 87657.45 86201.74 2822.67 o
4 8 0 76540.40 73920.22 2269.86 o
5 8 0 26105.62 24724.37 874.03 o
6 8 0 278.74 492.59 125.07 o
7 8 0 7308.95 7331.78 414.37 o
8 8 0 11966.16 11879.29 754.10 o
1 9 0 12302.60 12084.89 728.95 o
2 9 0 34978.05 36219.55 1627.21 o
3 9 0 12986.79 13800.33 635.40 o
4 9 0 1525.88 1457.96 189.18 o
5 9 0 21139.46 22273.69 825.35 o
6 9 0 16394.86 17138.13 687.53 o
7 9 0 42326.69 41741.66 1502.57 o
8 9 0 1623.50 1715.06 221.81 o
9 9 0 154.98 -40.26 286.86 o
0 10 0 12400.43 13473.30 1155.08 o
1 10 0 6927.73 7280.96 574.74 o
2 10 0 17702.54 17076.95 939.39 o
3 10 0 1295.09 1433.14 211.65 o
4 10 0 2054.27 2059.90 229.43 o
5 10 0 179.82 274.91 139.36 o
6 10 0 15583.47 15198.31 718.21 o
7 10 0 310.29 450.47 202.10 o
8 10 0 17157.62 16243.70 795.56 o
9 10 0 212.52 563.78 246.33 o
10 10 0 50738.27 48000.57 4717.24 o
1 11 0 331.19 354.95 204.04 o
2 11 0 17097.59 18465.14 1027.40 o
3 11 0 5458.58 5605.01 463.61 o
4 11 0 1202.41 1162.18 226.16 o
5 11 0 24329.79 25184.96 1027.98 o
6 11 0 8308.78 8248.23 538.15 o
7 11 0 7777.92 7627.26 573.12 o
8 11 0 979.24 935.30 234.43 o
9 11 0 11826.74 10574.02 1328.30 o
10 11 0 1560.62 2301.69 669.41 o
0 12 0 2732.83 3020.40 746.64 o
1 12 0 23101.36 21782.30 1245.76 o
2 12 0 12.62 24.27 164.99 o
3 12 0 17465.40 16595.08 886.29 o
4 12 0 93.40 95.14 188.93 o
5 12 0 10306.24 9392.93 593.93 o
6 12 0 8518.75 8708.16 571.70 o
7 12 0 1078.70 1334.83 281.89 o
8 12 0 10402.37 11092.35 1087.89 o
9 12 0 598.40 972.79 563.89 o
1 13 0 1623.68 1838.60 351.42 o
2 13 0 27292.44 26052.82 1196.62 o
3 13 0 7182.54 6911.11 561.79 o
4 13 0 1247.43 1402.32 287.16 o
5 13 0 450.46 432.88 226.59 o
6 13 0 9259.29 9870.54 778.60 o
7 13 0 4435.21 5581.67 786.29 o
8 13 0 1336.65 1261.66 474.30 o
0 14 0 460.75 647.86 413.02 o
1 14 0 640.39 478.11 274.65 o
2 14 0 742.46 951.91 253.60 o
3 14 0 1098.46 1483.39 293.49 o
4 14 0 4580.67 4892.78 491.04 o
5 14 0 811.86 876.54 269.21 o
6 14 0 11586.73 11874.41 1070.61 o
7 14 0 46.95 425.00 801.56 o
1 15 0 243.35 424.15 242.31 o
2 15 0 3857.23 4237.72 461.14 o
3 15 0 1556.09 1835.46 330.25 o
4 15 0 3408.84 3995.69 603.23 o
5 15 0 35.19 150.50 424.45 o
0 1 1 135028.22 148003.94 4238.21 o
-1 2 1 5558.34 6732.10 255.40 o
0 2 1 13527.36 13481.47 396.94 o
1 2 1 7224.55 9195.46 239.74 o
-2 3 1 24782.86 27477.41 728.90 o
-1 3 1 7814.64 8669.04 294.72 o
0 3 1 35893.54 43156.82 1284.68 o
1 3 1 7616.73 8115.18 251.67 o
2 3 1 22200.43 23518.75 685.99 o
-3 4 1 104379.09 106846.48 2951.13 o
-2 4 1 60577.08 64094.84 1721.16 o
-1 4 1 167298.38 176776.66 4625.83 o
0 4 1 44.43 37.34 47.90 o
1 4 1 158725.72 164655.17 4940.26 o
2 4 1 57632.00 59897.61 1615.33 o
3 4 1 108100.43 110047.96 2795.41 o
-4 5 1 61886.45 63127.23 1613.00 o
-3 5 1 41399.01 42117.45 1154.41 o
-2 5 1 17781.71 18813.01 555.89 o
-1 5 1 8017.21 8316.00 332.62 o
0 5 1 128017.73 127498.77 4398.25 o
1 5 1 9568.41 10500.89 366.01 o
2 5 1 16596.71 16777.56 515.66 o
3 5 1 42256.05 43506.34 1158.06 o
4 5 1 53268.20 51816.42 1513.98 o
-5 6 1 1268.29 1584.08 139.49 o
-4 6 1 48131.62 49596.57 1317.21 o
-3 6 1 9136.80 9740.65 311.88 o
-2 6 1 9440.63 9205.97 348.04 o
-1 6 1 3670.84 3967.58 235.73 o
0 6 1 11264.71 12327.27 667.59 o
1 6 1 3241.23 3490.06 233.71 o
2 6 1 9916.20 10042.08 361.71 o
3 6 1 7145.56 6977.58 299.77 o
4 6 1 46113.00 46835.33 1313.66 o
5 6 1 511.21 348.69 90.16 o
-6 7 1 38435.32 37686.55 1237.64 o
-5 7 1 32310.61 32352.35 1015.11 o
-4 7 1 14101.89 14056.42 451.34 o
-3 7 1 25053.57 25467.59 773.05 o
-2 7 1 4296.38 4716.57 322.78 o
-1 7 1 17947.84 18885.53 660.43 o
0 7 1 22652.08 21955.95 1013.90 o
1 7 1 14444.08 13408.55 783.19 o
2 7 1 2426.95 2137.78 169.99 o
3 7 1 23605.37 23179.67 767.39 o
4 7 1 10370.80 9109.30 426.06 o
5 7 1 33854.45 33735.87 1022.46 o
6 7 1 41343.11 39212.92 1179.42 o
-7 8 1 33763.14 32154.45 1083.31 o
-6 8 1 17682.10 18191.12 605.34 o
-5 8 1 50316.06 47575.59 1438.85 o
-4 8 1 3269.68 2902.02 241.07 o
-3 8 1 8738.04 8801.00 421.25 o
-2 8 1 56597.02 54897.59 2182.15 o
-1 8 1 23646.64 21741.36 1542.73 o
0 8 1 15201.14 13930.80 743.82 o
1 8 1 23724.09 20944.56 1086.45 o
2 8 1 64048.94 62785.66 2201.74 o
3 8 1 9175.82 8707.13 421.18 o
4 8 1 3346.13 3501.59 258.69 o
5 8 1 51067.76 49314.11 1552.78 o
6 8 1 15519.51 14359.34 583.62 o
7 8 1 32502.79 31018.89 1026.06 o
-8 9 1 9589.99 10735.36 579.01 o
-7 9 1 9134.50 9218.33 595.23 o
-6 9 1 14032.17 13444.84 689.65 o
-5 9 1 1492.27 1698.61 199.19 o
-4 9 1 48756.75 46818.01 1551.71 o
-3 9 1 18062.54 18551.40 693.95 o
-2 9 1 3211.04 3564.57 327.16 o
-1 9 1 46517.77 44362.90 1854.43 o
0 9 1 45438.76 43378.34 1882.52 o
1 9 1 43964.59 40265.49 1834.02 o
2 9 1 2464.83 1665.67 273.24 o
3 9 1 14300.21 12723.91 593.62 o
4 9 1 51265.08 49970.38 1565.18 o
5 9 1 870.04 794.87 163.71 o
6 9 1 16816.90 16467.49 634.01 o
7 9 1 9939.61 9993.54 515.19 o
8 9 1 7651.69 7189.33 461.92 o
-9 10 1 3709.74 3895.70 465.58 o
-8 10 1 7754.81 9083.47 694.48 o
-7 10 1 12613.76 14414.35 816.02 o
-6 10 1 2862.26 2650.32 294.02 o
-5 10 1 6704.89 6658.92 455.87 o
-4 10 1 8636.00 8139.42 525.50 o
-3 10 1 21206.26 22299.25 867.46 o
-2 10 1 5501.47 6174.88 519.26 o
-1 10 1 1459.71 1645.19 287.41 o
0 10 1 75214.45 71511.53 2980.39 o
1 10 1 1089.32 1103.33 258.66 o
2 10 1 4665.71 4675.37 404.27 o
3 10 1 19692.13 18188.73 1019.19 o
4 10 1 11414.23 11465.49 524.60 o
5 10 1 6923.65 7091.91 425.20 o
6 10 1 3040.99 3184.25 287.70 o
7 10 1 9835.44 8886.99 567.18 o
8 10 1 7231.73 7363.80 578.68 o
9 10 1 2340.27 1893.29 413.91 o
-10 11 1 21970.13 20280.67 2016.78 o
-9 11 1 309.04 682.31 287.06 o
-8 11 1 1482.26 1378.28 325.26 o
-7 11 1 8557.96 9470.26 638.91 o
-6 11 1 22040.02 24130.32 937.51 o
-5 11 1 19351.05 20304.42 844.42 o
-4 11 1 10449.07 10574.72 605.15 o
-3 11 1 2839.14 3081.45 318.89 o
-2 11 1 387.07 642.46 228.60 o
-1 11 1 23611.08 21560.98 1189.31 o
0 11 1 2322.34 2197.03 331.38 o
1 11 1 26589.69 26188.96 1220.22 o
2 11 1 337.54 277.66 167.47 o
3 11 1 3957.14 3804.11 377.80 o
4 11 1 10754.38 10936.80 611.69 o
5 11 1 16691.58 15542.11 730.17 o
6 11 1 18846.74 18862.25 833.53 o
7 11 1 8910.24 8447.84 982.64 o
8 11 1 2095.38 2537.21 398.42 o
9 11 1 377.00 467.84 653.86 o
10 11 1 24065.09 24225.14 2117.76 o
-9 12 1 16276.02 17667.68 2310.87 o
-8 12 1 291.92 737.24 298.02 o
-7 12 1 6363.63 6645.95 638.83 o
-6 12 1 16847.57 17560.03 872.72 o
-5 12 1 5245.67 5124.39 435.40 o
-4 12 1 7542.03 7334.26 509.69 o
-3 12 1 2503.09 2907.37 339.35 o
-2 12 1 27365.81 27133.08 1272.46 o
-1 12 1 6275.65 6874.30 597.09 o
0 12 1 158.20 145.35 213.82 o
1 12 1 5588.43 5552.95 552.06 o
2 12 1 22772.19 21135.04 1070.64 o
3 12 1 1466.55 1201.96 259.87 o
4 12 1 7293.06 7273.94 563.09 o
5 12 1 6284.99 6309.51 473.78 o
6 12 1 18336.11 20817.43 1150.47 o
7 12 1 6642.07 7469.06 783.95 o
8 12 1 451.63 594.01 290.03 o
9 12 1 15705.44 17020.29 2456.85 o
-8 13 1 14569.60 17737.77 1753.02 o
-7 13 1 3911.60 5462.82 598.82 o
-6 13 1 5130.61 5377.78 456.51 o
-5 13 1 17449.85 16664.64 874.56 o
-4 13 1 6765.65 7347.74 558.83 o
-3 13 1 8097.34 8475.82 636.65 o
-2 13 1 1025.30 1250.21 316.91 o
-1 13 1 4664.18 4066.49 488.25 o
0 13 1 70.59 420.01 232.72 o
1 13 1 5080.51 5130.74 533.49 o
2 13 1 568.78 505.49 223.36 o
3 13 1 10015.00 10347.71 683.08 o
4 13 1 5292.26 5065.46 493.66 o
5 13 1 19348.99 18859.51 1114.25 o
6 13 1 4559.58 4089.56 602.74 o
7 13 1 3294.23 3289.41 781.00 o
8 13 1 14786.06 15893.04 1470.68 o
-7 14 1 10724.37 11910.09 2054.71 o
-6 14 1 282.70 794.03 384.20 o
-5 14 1 110.46 511.62 232.84 o
-4 14 1 20550.31 19285.77 1023.23 o
-3 14 1 2787.83 2831.52 390.06 o
-2 14 1 2526.33 2127.40 339.90 o
-1 14 1 12227.89 12410.87 922.21 o
0 14 1 9515.60 9065.34 758.58 o
1 14 1 12437.91 12675.26 797.13 o
2 14 1 2753.67 2763.48 362.73 o
3 14 1 4295.65 4851.77 608.10 o
4 14 1 18927.28 18477.25 1441.59 o
5 14 1 137.82 -105.67 246.46 o
6 14 1 356.53 44.56 322.63 o
7 14 1 10321.55 12457.20 2079.27 o
-5 15 1 83.53 758.24 463.23 o
-4 15 1 776.36 1088.02 307.10 o
-3 15 1 15701.37 16072.06 1260.43 o
-2 15 1 10266.64 10903.58 773.16 o
-1 15 1 7194.93 7355.15 707.93 o
0 15 1 10237.24 11496.22 908.01 o
1 15 1 6786.05 6492.49 678.40 o
2 15 1 11865.85 11417.78 792.81 o
3 15 1 17067.91 17683.60 1143.97 o
4 15 1 335.13 339.20 399.97 o
5 15 1 89.23 12.13 418.67 o
0 0 2 14245.83 13938.29 679.21 o
-1 1 2 246483.86 265751.94 11417.12 o
0 1 2 453.42 421.11 32.39 o
1 1 2 237907.14 257462.88 9843.59 o
-2 2 2 59301.74 74114.69 2570.36 o
-1 2 2 9189.47 9830.87 354.47 o
0 2 2 10526.20 11078.23 342.22 o
1 2 2 11216.08 12521.12 322.87 o
2 2 2 49852.48 60195.01 2307.70 o
-3 3 2 34098.68 34948.18 1376.11 o
-2 3 2 1606.93 1358.32 149.30 o
-1 3 2 14133.20 16394.15 680.13 o
0 3 2 95408.30 100643.77 2930.47 o
1 3 2 9106.61 8788.02 397.59 o
2 3 2 3169.53 3349.08 147.81 o
3 3 2 32035.24 33705.08 1244.29 o
-4 4 2 54830.17 55880.83 2301.32 o
-3 4 2 2280.98 2431.13 192.47 o
-2 4 2 8057.05 8045.52 331.74 o
-1 4 2 4822.27 5183.79 203.05 o
0 4 2 66499.95 68836.11 2038.77 o
1 4 2 3390.51 3257.69 174.56 o
2 4 2 8173.74 8232.91 273.02 o
3 4 2 4356.88 4864.66 224.74 o
4 4 2 59247.77 60456.92 2089.29 o
-5 5 2 4371.71 4237.10 331.25 o
-4 5 2 3285.49 3584.65 210.76 o
-3 5 2 53057.87 54607.67 1538.48 o
-2 5 2 48462.20 48162.95 1303.58 o
-1 5 2 9403.65 8211.12 427.19 o
0 5 2 133845.06 134401.34 3925.47 o
1 5 2 13629.65 13453.39 451.80 o
2 5 2 44527.52 43756.77 1224.38 o
3 5 2 54038.09 54934.11 1460.42 o
4 5 2 5830.96 6648.00 261.51 o
5 5 2 4817.83 5425.28 406.42 o
-6 6 2 3111.04 3526.78 295.04 o
-5 6 2 5791.32 6051.42 292.74 o
-4 6 2 6182.68 6181.40 260.36 o
-3 6 2 68755.47 68873.48 1776.94 o
-2 6 2 30437.34 33207.68 1005.85 o
-1 6 2 58074.87 58816.60 1857.83 o
0 6 2 61.07 149.00 65.26 o
1 6 2 54304.28 52987.70 1817.08 o
2 6 2 31889.47 35367.58 952.35 o
3 6 2 66009.34 64939.73 1774.61 o
4 6 2 5600.22 5313.12 252.62 o
5 6 2 6966.47 6973.02 284.71 o
6 6 2 1533.29 1067.51 205.33 o
-7 7 2 29596.61 27137.35 1386.28 o
-6 7 2 4173.14 4227.08 283.78 o
-5 7 2 26886.33 25843.63 767.27 o
-4 7 2 81738.13 79284.63 2202.79 o
-3 7 2 3528.19 3187.96 229.41 o
-2 7 2 27547.44 27377.41 927.27 o
-1 7 2 11910.56 13242.49 532.12 o
0 7 2 26333.12 27139.54 1050.92 o
1 7 2 12242.79 12460.57 556.23 o
2 7 2 24915.41 23400.33 776.71 o
3 7 2 3538.96 3410.76 219.29 o
4 7 2 79273.65 76334.73 2345.72 o
5 7 2 26882.26 25385.66 822.59 o
6 7 2 4860.53 5209.16 281.09 o
7 7 2 28206.00 25563.04 1230.79 o
-8 8 2 75568.74 75402.66 3568.34 o
-7 8 2 3920.69 4129.34 335.80 o
-6 8 2 4313.02 4538.21 291.35 o
-5 8 2 13222.39 12987.76 495.93 o
-4 8 2 15276.27 15165.90 570.29 o
-3 8 2 1814.37 1959.64 206.22 o
-2 8 2 5702.68 5589.32 399.80 o
-1 8 2 7959.18 7914.81 489.44 o
0 8 2 14911.35 13174.83 721.92 o
1 8 2 8700.78 7721.84 536.69 o
2 8 2 5194.39 4500.25 321.53 o
3 8 2 1146.53 935.03 152.69 o
4 8 2 13082.27 12680.09 553.90 o
5 8 2 12305.35 11856.26 533.95 o
6 8 2 4853.20 4789.64 283.35 o
7 8 2 3806.08 3905.08 284.84 o
8 8 2 74919.18 70679.58 3030.35 o
-9 9 2 35549.67 34864.99 2413.67 o
-8 9 2 6810.59 7082.89 606.29 o
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-6 9 2 1884.54 1916.90 243.11 o
-5 9 2 2771.13 3371.44 300.18 o
-4 9 2 41237.59 40239.63 1420.59 o
-3 9 2 15549.83 16372.77 791.39 o
-2 9 2 5832.76 5171.68 425.72 o
-1 9 2 3072.19 3247.85 362.68 o
0 9 2 15961.29 14934.27 822.79 o
1 9 2 3485.74 3683.10 378.37 o
2 9 2 7681.66 7487.98 465.76 o
3 9 2 16044.41 15958.31 639.70 o
4 9 2 40396.30 38835.54 1308.32 o
5 9 2 2827.43 2778.83 255.97 o
6 9 2 1914.38 1994.61 220.51 o
7 9 2 2803.87 2376.49 259.56 o
8 9 2 6552.14 6476.35 523.78 o
9 9 2 35030.04 35276.55 2384.48 o
-10 10 2 2044.76 3625.04 661.23 o
-9 10 2 4533.83 4466.93 512.53 o
-8 10 2 205.42 476.32 248.59 o
-7 10 2 9715.60 8642.49 695.67 o
-6 10 2 2618.69 3008.47 310.23 o
-5 10 2 27658.46 26673.95 1061.34 o
-4 10 2 3879.61 4092.58 346.86 o
-3 10 2 35179.34 33987.28 1435.40 o
-2 10 2 5682.45 6035.27 469.46 o
-1 10 2 45720.25 44753.95 2043.75 o
0 10 2 32.88 129.42 169.97 o
1 10 2 48128.13 48751.44 2061.70 o
2 10 2 4903.83 4542.05 395.24 o
3 10 2 36255.46 35880.08 1429.83 o
4 10 2 4244.74 4519.23 330.88 o
5 10 2 27220.54 26952.56 1059.40 o
6 10 2 3165.86 3001.62 278.86 o
7 10 2 9517.02 8656.26 619.78 o
8 10 2 83.32 133.55 192.83 o
9 10 2 4557.72 4661.02 504.51 o
10 10 2 1488.87 1974.80 517.40 o
-10 11 2 2569.54 3369.67 490.95 o
-9 11 2 15564.57 15642.99 1089.79 o
-8 11 2 3191.18 3396.47 452.35 o
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