#------------------------------------------------------------------------------
#$Date: 2016-04-03 06:52:24 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181305 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/83/2238374.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_2238374_Fobs
loop_
_publ_author_name
'Kim, Young-Inn'
'Yun, Seong-Jae'
'Kang, Sung Kwon'
_publ_section_title
;
Bis[2-(1,3-benzothiazol-2-yl)phenyl-\k^2^C^1^,N][1,3-bis(4-bromophenyl)propane-1,3-dionato-\k^2^O,O']iridium(III)
;
_journal_coeditor_code IS5287
_journal_issue 8
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m443
_journal_volume 69
_journal_year 2013
_cell_angle_alpha 90.000
_cell_angle_beta 100.277
_cell_angle_gamma 90.000
_cell_length_a 15.8882
_cell_length_b 12.6893
_cell_length_c 17.1434
_exptl_crystal_F_000 1920.00
_reflns_d_resolution_high 0.7486
_cod_data_source_file is5287Isup2.hkl
_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' [IrC41H25N2O2S2Br2] cnu704 in C2/c'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 813.81
_shelx_f_squared_multiplier 1.000
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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
2 0 0 74690.34 58678.60 2961.34 o
4 0 0 46374.02 41891.32 3102.88 o
6 0 0 205056.45 188011.47 9638.38 o
8 0 0 24845.32 24795.51 781.04 o
10 0 0 24520.53 25156.19 789.10 o
12 0 0 26044.21 27083.75 1232.08 o
14 0 0 6297.96 6262.99 378.85 o
16 0 0 4678.12 5119.83 363.06 o
18 0 0 32522.87 31998.75 1276.13 o
20 0 0 1634.59 1629.98 313.90 o
1 1 0 41524.68 30111.92 1092.51 o
3 1 0 124915.24 114684.16 8900.23 o
5 1 0 23952.16 25830.52 1659.62 o
7 1 0 1353.02 1317.50 91.75 o
9 1 0 138134.69 144288.98 3045.63 o
11 1 0 2325.89 2567.15 131.44 o
13 1 0 6248.56 7047.43 279.11 o
15 1 0 20073.97 20157.37 594.75 o
17 1 0 1181.01 926.13 237.21 o
19 1 0 9720.39 9388.19 385.56 o
0 2 0 37828.39 46917.48 2413.11 o
2 2 0 20194.20 17285.26 1316.76 o
4 2 0 1182.80 1181.20 104.43 o
6 2 0 1995.10 1742.80 125.18 o
8 2 0 2986.15 3221.38 111.99 o
10 2 0 671.66 586.53 74.24 o
12 2 0 49.84 65.31 152.11 o
14 2 0 1117.99 911.33 144.17 o
16 2 0 400.55 287.79 155.61 o
18 2 0 3039.96 2998.39 267.05 o
20 2 0 11.22 217.92 202.66 o
1 3 0 399.92 393.97 51.92 o
3 3 0 82072.27 60121.56 2216.30 o
5 3 0 1028.89 1060.59 176.35 o
7 3 0 5154.72 4519.02 172.21 o
9 3 0 32210.97 30776.53 809.29 o
11 3 0 4101.26 4138.92 146.54 o
13 3 0 667.04 651.87 104.62 o
15 3 0 22065.91 23042.80 664.00 o
17 3 0 70.51 45.86 155.02 o
19 3 0 1556.68 1418.06 219.70 o
0 4 0 199179.27 203246.67 7229.65 o
2 4 0 20538.93 19057.28 1008.15 o
4 4 0 5936.04 4832.28 258.59 o
6 4 0 102801.40 94366.88 5199.54 o
8 4 0 11826.64 12720.07 788.74 o
10 4 0 22293.09 16644.53 3865.36 o
12 4 0 89711.06 93942.26 2145.00 o
14 4 0 1399.94 1504.14 117.05 o
16 4 0 21913.47 23235.82 673.03 o
18 4 0 26479.24 29017.76 1047.95 o
20 4 0 4904.34 4849.40 361.11 o
1 5 0 21348.56 19933.75 934.36 o
3 5 0 98772.16 88328.81 3838.92 o
5 5 0 3870.95 2482.46 202.88 o
7 5 0 47205.63 47799.75 1622.06 o
9 5 0 71956.09 73680.65 2518.42 o
11 5 0 11564.40 11560.83 1039.34 o
13 5 0 9720.55 9952.88 629.51 o
15 5 0 21269.52 23010.07 784.14 o
17 5 0 3954.08 4548.63 304.59 o
19 5 0 7224.91 7985.66 441.04 o
0 6 0 24985.24 24516.96 884.31 o
2 6 0 5647.17 5910.21 279.05 o
4 6 0 2914.34 2201.73 93.54 o
6 6 0 2518.50 3092.77 389.18 o
8 6 0 4909.88 5045.98 331.68 o
10 6 0 7294.33 6951.48 258.83 o
12 6 0 3036.05 2988.47 319.51 o
14 6 0 10123.13 10662.57 441.78 o
16 6 0 4096.78 4294.24 310.26 o
18 6 0 3642.86 4059.35 310.36 o
1 7 0 251.98 500.72 100.23 o
3 7 0 25208.22 22732.91 846.10 o
5 7 0 1756.39 1652.83 114.45 o
7 7 0 1505.46 1445.76 143.24 o
9 7 0 1559.28 1458.07 160.93 o
11 7 0 539.59 167.45 183.38 o
13 7 0 452.36 272.19 297.41 o
15 7 0 8504.06 8155.73 379.79 o
17 7 0 1.51 248.10 230.31 o
19 7 0 110.61 1092.63 547.59 o
0 8 0 99280.05 101816.58 3018.99 o
2 8 0 25776.44 25690.28 640.49 o
4 8 0 17978.68 19337.35 892.37 o
6 8 0 68531.32 67230.80 2868.79 o
8 8 0 9784.17 9261.32 359.50 o
10 8 0 8713.69 9041.16 351.71 o
12 8 0 26245.29 28470.25 837.87 o
14 8 0 158.46 755.65 403.36 o
16 8 0 9738.71 10684.98 528.47 o
18 8 0 7134.37 7457.17 481.89 o
1 9 0 33308.69 32536.54 892.93 o
3 9 0 78291.20 75403.21 2786.86 o
5 9 0 14944.02 15937.87 818.75 o
7 9 0 36774.53 36347.07 1438.76 o
9 9 0 29619.21 30636.57 1013.81 o
11 9 0 11674.38 12235.52 500.03 o
13 9 0 10787.43 10752.78 513.13 o
2 10 0 36010.84 34441.88 953.32 o
4 10 0 14718.85 14041.09 614.71 o
6 10 0 14328.83 14530.45 974.25 o
8 10 0 6683.37 7121.42 284.62 o
10 10 0 4726.94 4377.97 294.89 o
12 10 0 10360.40 11570.68 504.93 o
1 11 0 32.78 -152.64 152.64 o
3 11 0 267.74 177.15 150.88 o
5 11 0 38.21 -105.42 148.06 o
7 11 0 7438.60 7029.53 707.66 o
9 11 0 1424.25 1771.04 208.19 o
11 11 0 2399.09 2463.15 266.48 o
0 12 0 18359.51 18018.04 811.32 o
2 12 0 283.17 45.82 166.75 o
4 12 0 1578.21 1859.55 332.55 o
6 12 0 6645.58 6834.07 607.16 o
8 12 0 7084.43 7016.31 391.69 o
10 12 0 8449.28 8488.62 370.12 o
12 12 0 7774.24 8839.35 649.07 o
1 13 0 9746.15 9844.96 404.53 o
3 13 0 15382.14 15057.01 531.24 o
5 13 0 3715.79 3934.13 262.78 o
7 13 0 9691.91 10196.18 593.25 o
9 13 0 19676.25 21117.52 673.97 o
11 13 0 4446.99 5293.75 357.35 o
0 14 0 9462.05 9186.68 579.52 o
2 14 0 6961.87 7200.87 358.62 o
4 14 0 6518.21 6894.01 352.59 o
6 14 0 10967.65 10056.76 490.07 o
8 14 0 11553.53 11934.93 452.04 o
10 14 0 8700.97 8835.37 487.49 o
1 15 0 2534.81 2712.80 274.22 o
3 15 0 43.70 -209.32 209.32 o
5 15 0 3707.03 3685.15 290.56 o
7 15 0 1424.69 1105.99 460.48 o
9 15 0 1240.58 1122.09 300.38 o
0 16 0 3715.16 3682.91 432.20 o
2 16 0 570.85 512.52 237.77 o
4 16 0 220.16 48.36 231.51 o
6 16 0 2201.20 2113.52 261.07 o
-19 1 1 883.37 913.75 197.48 o
-17 1 1 18243.93 18362.34 571.02 o
-15 1 1 5252.04 4790.51 243.34 o
-13 1 1 258.44 119.56 125.92 o
-11 1 1 45217.97 44748.93 1050.66 o
-9 1 1 25113.01 28104.96 715.93 o
-7 1 1 11193.35 11134.59 391.70 o
-5 1 1 153719.25 140996.34 3167.66 o
-3 1 1 34764.27 37118.83 1051.09 o
-1 1 1 34069.48 36149.43 1052.19 o
1 1 1 176041.48 181552.28 4660.12 o
3 1 1 24774.72 25649.06 546.93 o
5 1 1 40576.48 40460.65 930.61 o
7 1 1 43134.64 42450.05 982.17 o
9 1 1 6509.74 6636.79 191.81 o
11 1 1 6634.52 6455.73 213.71 o
13 1 1 21252.47 21845.83 616.45 o
15 1 1 1936.85 1894.50 171.86 o
17 1 1 5774.71 5503.46 268.69 o
19 1 1 9701.86 9260.49 377.48 o
-20 2 1 13538.94 13974.16 491.40 o
-18 2 1 14492.24 14644.84 490.58 o
-16 2 1 6804.42 7296.58 310.36 o
-14 2 1 62103.37 65747.83 1715.04 o
-12 2 1 8637.90 9090.63 282.62 o
-10 2 1 4312.83 4856.36 159.44 o
-8 2 1 192469.41 194262.08 4240.26 o
-6 2 1 27765.05 25863.24 847.50 o
-4 2 1 23694.53 23521.67 1799.48 o
-2 2 1 40241.28 38231.29 1355.91 o
0 2 1 53740.68 64027.01 4694.43 o
2 2 1 13008.36 13387.66 616.00 o
4 2 1 203436.66 193842.38 8327.86 o
6 2 1 4370.78 4631.45 277.38 o
8 2 1 31672.33 33886.63 722.51 o
10 2 1 130556.64 135441.45 2974.98 o
12 2 1 3956.19 4440.77 231.80 o
14 2 1 28710.63 30613.65 838.89 o
16 2 1 38539.68 39101.58 1056.62 o
18 2 1 2779.39 2974.55 241.20 o
20 2 1 10498.19 10221.50 409.66 o
-19 3 1 3113.24 3279.89 288.03 o
-17 3 1 27366.70 29813.85 842.08 o
-15 3 1 14152.99 14577.75 643.13 o
-13 3 1 9267.91 9529.26 294.41 o
-11 3 1 26260.08 26897.21 590.78 o
-9 3 1 37623.56 37986.13 1693.13 o
-7 3 1 34187.47 32508.13 1572.14 o
-5 3 1 97151.08 84856.73 4689.88 o
-3 3 1 1300.32 1751.96 916.48 o
-1 3 1 4616.88 5430.58 253.95 o
1 3 1 274308.19 252336.16 8082.59 o
3 3 1 718.44 941.36 59.36 o
5 3 1 44329.73 43412.10 1636.87 o
7 3 1 71581.94 70799.36 2432.57 o
9 3 1 13025.14 12350.98 344.27 o
11 3 1 29826.55 29641.16 799.21 o
13 3 1 35023.75 39128.03 929.22 o
15 3 1 18512.58 18530.82 550.81 o
17 3 1 13771.10 13942.50 455.61 o
19 3 1 19537.79 19552.13 609.57 o
-20 4 1 449.21 798.63 266.59 o
-18 4 1 4510.71 5012.98 266.05 o
-16 4 1 777.73 601.04 153.76 o
-14 4 1 1523.77 1745.06 136.88 o
-12 4 1 2275.37 2419.94 143.94 o
-10 4 1 3713.90 3534.27 144.41 o
-8 4 1 24685.65 20389.72 2204.27 o
-6 4 1 1985.21 2305.40 217.90 o
-4 4 1 44425.55 42420.29 2653.68 o
-2 4 1 982.53 1277.93 67.06 o
0 4 1 6766.00 6015.36 343.63 o
2 4 1 8383.41 7497.45 430.18 o
4 4 1 206.84 127.10 59.69 o
6 4 1 3747.25 3527.07 311.80 o
8 4 1 2323.79 2256.54 175.02 o
10 4 1 9269.43 9430.78 299.04 o
12 4 1 188.33 -83.85 83.85 o
14 4 1 8351.32 8108.03 273.10 o
16 4 1 1245.61 1373.48 156.09 o
18 4 1 795.36 861.24 296.26 o
20 4 1 529.29 869.96 269.35 o
-19 5 1 1966.42 2103.68 283.79 o
-17 5 1 4325.99 4592.34 313.40 o
-15 5 1 5002.90 5575.18 325.46 o
-13 5 1 2167.49 2029.69 256.07 o
-11 5 1 44818.41 43004.83 1653.95 o
-9 5 1 1566.77 1878.07 251.61 o
-7 5 1 791.84 1153.13 221.96 o
-5 5 1 23284.09 20319.52 1062.62 o
-3 5 1 337.87 531.68 53.25 o
-1 5 1 7754.23 7907.38 281.09 o
1 5 1 40164.50 35457.76 1218.54 o
3 5 1 1470.05 1377.07 110.68 o
5 5 1 722.23 937.17 86.47 o
7 5 1 75370.98 71550.70 3281.86 o
9 5 1 52.21 62.41 146.80 o
11 5 1 4019.19 4008.76 502.28 o
13 5 1 13071.70 14106.44 524.13 o
15 5 1 846.57 988.17 188.19 o
17 5 1 656.17 690.61 215.50 o
19 5 1 720.77 1082.12 261.05 o
-18 6 1 2715.49 2941.48 289.49 o
-16 6 1 9951.24 10876.79 475.45 o
-14 6 1 32957.26 34875.40 1119.01 o
-12 6 1 9400.45 11928.67 1380.15 o
-10 6 1 6558.81 6534.18 329.30 o
-8 6 1 58561.15 55328.12 2935.77 o
-6 6 1 12534.50 10729.26 595.96 o
-4 6 1 385.56 303.73 65.49 o
-2 6 1 99520.78 89828.29 3188.67 o
0 6 1 1358.77 1235.91 98.29 o
2 6 1 32405.60 29770.32 1277.97 o
4 6 1 133592.86 120884.57 7189.61 o
6 6 1 2639.60 3683.45 871.70 o
8 6 1 28672.98 28328.27 1366.02 o
10 6 1 53277.40 53193.00 1313.43 o
12 6 1 14233.42 12799.19 1330.37 o
14 6 1 3462.14 3390.25 238.30 o
16 6 1 31238.39 33185.59 1084.94 o
18 6 1 1041.66 1254.87 243.09 o
-19 7 1 7997.81 9189.15 738.74 o
-17 7 1 20002.46 21827.31 2621.81 o
-15 7 1 11818.02 12876.29 522.81 o
-13 7 1 3275.71 3578.72 383.92 o
-11 7 1 64145.09 66656.99 1595.98 o
-9 7 1 11499.12 11340.85 512.40 o
-7 7 1 29602.11 29059.44 1566.44 o
-5 7 1 65382.74 59136.38 2162.04 o
-3 7 1 37503.09 38514.19 979.28 o
-1 7 1 72795.84 73085.24 1681.88 o
1 7 1 65443.85 64543.67 2066.41 o
3 7 1 30775.78 28616.10 1547.17 o
5 7 1 15158.33 14675.46 878.74 o
7 7 1 82848.16 83730.28 4707.30 o
9 7 1 3364.77 3973.37 225.97 o
11 7 1 20442.99 21549.34 1104.60 o
13 7 1 39407.39 42227.48 1679.47 o
15 7 1 3079.98 3221.87 242.13 o
17 7 1 16872.91 17475.34 781.98 o
-18 8 1 1970.07 2996.05 341.83 o
-16 8 1 3331.37 3446.89 522.70 o
-14 8 1 5551.95 5597.19 643.96 o
-12 8 1 8806.30 9107.41 538.09 o
-10 8 1 12201.60 12181.37 417.49 o
-8 8 1 10247.77 10082.06 537.50 o
-6 8 1 27269.02 25348.96 982.24 o
-4 8 1 9513.44 8867.35 309.56 o
-2 8 1 34733.34 36885.71 1481.16 o
0 8 1 10633.28 11200.94 309.64 o
2 8 1 27032.91 26615.46 662.91 o
4 8 1 9158.12 9232.96 551.93 o
6 8 1 3833.67 3686.71 206.96 o
8 8 1 23561.56 23080.32 902.58 o
10 8 1 2528.29 2656.86 311.38 o
12 8 1 3963.78 3979.23 259.62 o
14 8 1 2134.33 1814.46 494.62 o
16 8 1 2742.95 3008.60 270.29 o
18 8 1 3133.30 3450.88 323.31 o
-11 9 1 2906.57 3006.45 265.82 o
-9 9 1 776.16 779.41 181.62 o
-7 9 1 753.11 996.38 347.07 o
-5 9 1 6634.61 6736.27 477.66 o
-3 9 1 1012.33 924.56 123.16 o
-1 9 1 2216.54 2348.76 328.72 o
1 9 1 13149.79 14372.39 744.04 o
3 9 1 1100.94 1062.24 288.43 o
5 9 1 282.90 184.68 94.41 o
7 9 1 4972.41 5421.83 278.64 o
9 9 1 45.92 402.40 175.74 o
11 9 1 106.09 1.76 319.11 o
13 9 1 1530.00 1800.95 267.87 o
-12 10 1 2278.55 2592.45 370.81 o
-10 10 1 3510.18 3755.35 276.34 o
-8 10 1 44716.44 44454.14 3125.15 o
-6 10 1 4907.90 5354.79 431.58 o
-4 10 1 7190.65 6665.89 433.51 o
-2 10 1 41166.63 39768.91 1087.06 o
0 10 1 8189.83 10390.62 655.52 o
2 10 1 9148.62 9185.66 354.20 o
4 10 1 55429.25 52970.57 4227.44 o
6 10 1 797.13 1026.80 269.06 o
8 10 1 7466.86 7573.64 334.21 o
10 10 1 15390.68 15332.24 587.55 o
12 10 1 847.53 801.26 297.41 o
-11 11 1 19306.25 21425.11 808.28 o
-9 11 1 9686.14 10907.36 401.95 o
-7 11 1 16765.02 16434.39 843.19 o
-5 11 1 34283.82 33352.49 1271.06 o
-3 11 1 10471.97 10116.84 575.38 o
-1 11 1 19185.65 20075.46 852.63 o
1 11 1 44734.97 46836.44 2626.41 o
3 11 1 8999.54 8173.62 370.87 o
5 11 1 7810.52 7451.19 576.67 o
7 11 1 35957.19 34969.96 1958.82 o
9 11 1 15253.24 16195.28 527.22 o
11 11 1 16578.52 16851.88 647.67 o
13 11 1 22673.14 23859.22 1233.68 o
-12 12 1 11482.98 12562.09 864.15 o
-10 12 1 14807.14 17003.35 709.78 o
-8 12 1 13187.83 13605.71 736.78 o
-6 12 1 10556.58 10646.98 904.52 o
-4 12 1 5878.98 6074.37 490.72 o
-2 12 1 20147.99 19556.16 616.51 o
0 12 1 7927.55 8364.68 357.23 o
2 12 1 11083.44 11549.88 434.99 o
4 12 1 6520.00 5932.46 501.50 o
6 12 1 11779.42 12185.64 516.24 o
8 12 1 12817.45 12729.16 712.45 o
10 12 1 6990.76 7116.40 325.41 o
12 12 1 7994.12 7737.14 613.97 o
-13 13 1 716.83 -335.07 335.07 o
-11 13 1 723.31 33.61 259.57 o
-9 13 1 1520.81 1430.60 289.80 o
-7 13 1 3522.51 3630.26 371.26 o
-5 13 1 429.28 228.26 184.64 o
-3 13 1 6635.68 6870.84 340.48 o
-1 13 1 5497.99 5906.77 498.09 o
1 13 1 240.17 575.79 248.54 o
3 13 1 3844.56 3678.78 446.69 o
5 13 1 277.80 164.55 176.34 o
7 13 1 76.52 -79.51 344.85 o
9 13 1 2445.41 2527.58 341.23 o
11 13 1 1806.51 2061.98 426.33 o
-10 14 1 215.61 -106.60 272.15 o
-8 14 1 5807.07 6239.05 1459.61 o
-6 14 1 53.30 -38.05 189.16 o
-4 14 1 1278.32 903.89 218.72 o
-2 14 1 1454.50 1308.85 220.80 o
0 14 1 810.55 565.55 212.87 o
2 14 1 2643.45 1825.84 237.31 o
4 14 1 10341.66 11084.21 457.11 o
6 14 1 734.26 751.34 215.33 o
8 14 1 596.54 418.26 217.66 o
10 14 1 5423.79 6253.15 388.86 o
-9 15 1 7349.80 7721.11 478.05 o
-7 15 1 7455.94 7475.40 389.29 o
-5 15 1 11796.90 11322.93 820.51 o
-3 15 1 9773.41 9467.47 431.34 o
-1 15 1 6337.78 6710.78 366.67 o
1 15 1 22851.24 22763.34 733.99 o
3 15 1 8805.80 9118.76 423.60 o
5 15 1 9066.97 9147.62 463.18 o
7 15 1 8213.23 7850.90 457.19 o
9 15 1 5626.72 7082.24 447.91 o
-6 16 1 4736.82 4791.97 323.83 o
-4 16 1 5097.35 5406.59 346.12 o
-2 16 1 6124.46 5494.02 349.98 o
0 16 1 12711.06 13223.24 559.07 o
2 16 1 9781.50 9746.73 450.59 o
4 16 1 7240.80 6694.16 461.20 o
6 16 1 10193.11 11051.84 519.48 o
-20 0 2 5439.76 5037.75 512.81 o
-18 0 2 5124.28 5585.39 692.79 o
-16 0 2 47161.70 49992.07 1894.51 o
-14 0 2 30637.87 30271.55 1192.07 o
-12 0 2 34380.01 36348.80 1382.75 o
-10 0 2 131326.02 126702.02 3713.38 o
-8 0 2 71709.56 73800.95 2174.74 o
-6 0 2 62337.56 62800.41 1842.50 o
-4 0 2 662289.56 631444.94 22389.33 o
-2 0 2 747.27 1011.58 88.07 o
0 0 2 100388.52 109819.34 2521.76 o
2 0 2 124357.55 128192.90 6442.19 o
4 0 2 1260.64 1517.58 120.77 o
6 0 2 69250.07 66539.57 1967.39 o
8 0 2 98316.59 93221.30 3229.80 o
10 0 2 17299.61 18835.76 954.92 o
12 0 2 11283.30 11352.96 505.88 o
14 0 2 33487.53 32298.45 1243.46 o
16 0 2 2898.21 2437.47 276.67 o
18 0 2 9210.40 9785.67 532.55 o
20 0 2 19614.24 19484.97 873.80 o
-21 1 2 2202.21 2154.27 245.98 o
-19 1 2 7796.30 8605.45 688.87 o
-17 1 2 15549.42 16876.19 557.87 o
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