#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/35/2203547.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_2203547_Fobs
loop_
_publ_author_name
'Seshadri, P. R.'
'Selvanayagam, S.'
'Velmurugan, D.'
'Ravikumar, K.'
'Sureshbabu, A. R.'
'Raghunathan, R.'
_publ_section_title
;
 5,7-Dibromo-4'-(4-bromobenzoyl)-1'-methyl-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-3''-1<i>H</i>-indole-2,2''(3<i>H</i>,3''<i>H</i>)-dione
 methanol solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o870
_journal_page_last               o872
_journal_volume                  60
_journal_year                    2004
_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                 98.958
_cell_angle_gamma                90.000
_cell_length_a                   46.2419
_cell_length_b                   7.7993
_cell_length_c                   15.3204
_exptl_crystal_F_000             2736.00
_reflns_d_resolution_high        0.7567
_[local]_cod_data_source_file    bt6439Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' JS06m in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            869.06
_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
2 0 0 21288.51 0.00 8.63 o
4 0 0 34059.16 33391.53 1752.00 o
6 0 0 10347.21 10529.25 569.62 o
8 0 0 176539.66 181612.30 9467.69 o
10 0 0 13297.12 11504.50 638.66 o
12 0 0 3540.64 2407.92 189.87 o
14 0 0 1916.21 1613.91 155.35 o
16 0 0 24550.71 24726.47 1346.36 o
18 0 0 22436.39 25788.03 1415.41 o
20 0 0 123748.20 127723.26 6714.55 o
22 0 0 687.59 992.51 163.98 o
24 0 0 58830.68 63679.52 2344.77 o
26 0 0 338.66 358.17 86.17 o
28 0 0 19238.51 19122.91 1147.86 o
30 0 0 194.44 126.87 142.40 o
32 0 0 725.45 655.92 198.50 o
34 0 0 987.80 1001.14 233.02 o
36 0 0 1485.71 1777.89 276.18 o
38 0 0 853.14 759.49 224.39 o
40 0 0 4717.49 4254.85 405.64 o
42 0 0 4958.58 5092.01 457.42 o
44 0 0 691.86 353.85 241.65 o
46 0 0 63.37 -112.20 233.02 o
48 0 0 1207.16 1665.69 327.96 o
50 0 0 1712.78 2891.23 388.37 o
52 0 0 130.83 509.20 284.81 o
54 0 0 154.09 -112.20 284.81 o
56 0 0 327.80 422.90 319.33 o
58 0 0 388.69 630.03 319.33 o
1 1 0 896.74 1182.64 73.36 o
3 1 0 94160.73 108281.13 3985.07 o
5 1 0 1754.01 1851.55 86.52 o
7 1 0 37209.66 38120.96 977.60 o
9 1 0 18061.18 23582.21 708.46 o
11 1 0 3232.67 2845.96 112.87 o
13 1 0 26326.30 26871.33 816.35 o
15 1 0 3496.13 3904.26 168.07 o
17 1 0 4633.18 4988.31 213.56 o
19 1 0 37820.17 39430.87 1031.19 o
21 1 0 30185.12 29427.52 779.93 o
23 1 0 15135.38 13934.09 393.29 o
25 1 0 37147.12 36180.23 958.84 o
27 1 0 45998.97 44646.63 2571.90 o
29 1 0 28122.57 28216.15 1890.09 o
31 1 0 7526.68 6714.13 474.68 o
33 1 0 16056.98 16967.63 1027.03 o
35 1 0 11005.77 9842.64 681.81 o
37 1 0 7191.41 7034.27 940.73 o
39 1 0 776.74 758.93 323.64 o
41 1 0 160.69 176.49 148.68 o
43 1 0 60.76 19.63 155.53 o
45 1 0 73.52 177.48 167.74 o
47 1 0 1863.16 1462.51 219.44 o
49 1 0 2870.08 3077.04 286.63 o
51 1 0 1404.38 1747.61 253.21 o
53 1 0 735.53 875.26 216.58 o
55 1 0 368.34 828.97 240.54 o
57 1 0 166.59 281.40 729.28 o
0 2 0 112272.94 133704.20 6964.84 o
2 2 0 264635.41 304755.72 11204.57 o
4 2 0 549.46 622.85 45.10 o
6 2 0 73698.08 81780.12 2417.25 o
8 2 0 23439.65 24509.97 738.39 o
10 2 0 73253.73 79329.54 2349.27 o
12 2 0 345.61 280.14 42.98 o
14 2 0 13302.85 15466.68 482.70 o
16 2 0 25038.92 24684.23 758.03 o
18 2 0 27880.66 28028.25 859.38 o
20 2 0 486.16 488.37 69.40 o
22 2 0 55186.16 55158.64 1665.75 o
24 2 0 319.49 234.72 100.08 o
26 2 0 10970.88 11034.38 386.65 o
28 2 0 169.68 75.52 87.93 o
30 2 0 7265.01 7125.81 292.30 o
32 2 0 5.73 -54.30 86.89 o
34 2 0 3476.83 3538.16 205.92 o
36 2 0 65.37 318.18 137.21 o
38 2 0 526.33 683.06 164.77 o
40 2 0 2222.69 2027.14 340.91 o
42 2 0 1261.16 793.24 220.08 o
44 2 0 1350.52 1472.27 213.59 o
46 2 0 910.29 934.18 210.48 o
48 2 0 1033.00 1442.41 231.66 o
50 2 0 3.16 -83.43 191.58 o
52 2 0 1268.31 1395.50 327.96 o
54 2 0 419.55 307.27 250.29 o
56 2 0 18.27 151.09 222.19 o
58 2 0 100.56 -293.44 293.44 o
1 3 0 4460.55 4246.85 183.08 o
3 3 0 13267.60 15261.10 582.78 o
5 3 0 51038.64 59387.28 1763.66 o
7 3 0 1448.13 1663.26 79.41 o
9 3 0 398.70 483.23 49.33 o
11 3 0 1910.99 2170.23 101.24 o
13 3 0 211.56 203.29 47.91 o
15 3 0 4040.74 3616.88 149.32 o
17 3 0 26607.76 28684.95 877.76 o
19 3 0 2938.94 3272.10 186.88 o
21 3 0 12713.78 12136.47 401.61 o
23 3 0 36.04 61.76 89.19 o
25 3 0 25166.81 25037.22 791.40 o
27 3 0 13138.98 12458.69 429.93 o
29 3 0 23395.92 23389.95 751.77 o
31 3 0 7509.24 7300.65 301.25 o
33 3 0 4438.86 4447.50 256.97 o
35 3 0 6761.86 6568.11 291.86 o
37 3 0 1165.33 1043.55 152.39 o
39 3 0 2236.57 1770.44 233.66 o
41 3 0 117.25 14.11 169.58 o
43 3 0 566.78 422.90 176.66 o
45 3 0 950.16 1221.00 222.69 o
47 3 0 167.80 448.26 198.27 o
49 3 0 551.18 632.53 210.48 o
51 3 0 259.54 500.57 219.70 o
53 3 0 160.29 69.31 201.11 o
55 3 0 8.74 252.62 225.55 o
57 3 0 4.36 34.52 327.96 o
0 4 0 28614.19 30405.37 1622.54 o
2 4 0 467.41 378.34 61.03 o
4 4 0 21564.98 22571.73 690.35 o
6 4 0 1475.59 1515.81 82.95 o
8 4 0 21425.09 22438.45 688.77 o
10 4 0 9944.15 11326.87 365.32 o
12 4 0 26.68 40.37 47.54 o
14 4 0 4843.68 4942.70 190.97 o
16 4 0 989.67 1129.42 84.42 o
18 4 0 29.90 67.92 59.38 o
20 4 0 647.62 671.16 81.29 o
22 4 0 417.73 319.87 142.52 o
24 4 0 2263.32 1874.07 136.00 o
26 4 0 765.70 516.22 99.66 o
28 4 0 5985.95 5290.44 370.25 o
30 4 0 1698.47 1337.27 129.36 o
32 4 0 817.88 1110.26 130.95 o
34 4 0 419.72 184.69 106.22 o
36 4 0 239.73 213.08 122.08 o
38 4 0 41.57 -18.05 124.37 o
40 4 0 42.00 52.01 130.95 o
42 4 0 47.55 216.35 142.62 o
44 4 0 119.83 187.01 222.41 o
46 4 0 190.55 134.66 155.77 o
48 4 0 373.11 182.30 198.27 o
50 4 0 985.51 1389.82 253.21 o
52 4 0 20.86 28.43 207.22 o
54 4 0 324.55 543.72 336.59 o
1 5 0 7870.31 8291.28 344.76 o
3 5 0 64.56 27.63 55.50 o
5 5 0 12407.61 12782.28 413.39 o
7 5 0 2725.69 2897.37 132.81 o
9 5 0 2692.74 3060.21 357.17 o
11 5 0 124.21 202.45 65.61 o
13 5 0 3367.92 3307.13 150.92 o
15 5 0 28.85 114.34 63.24 o
17 5 0 7383.17 7080.11 264.00 o
19 5 0 9525.24 9841.65 343.74 o
21 5 0 947.72 891.14 136.81 o
23 5 0 2689.51 2439.16 144.33 o
25 5 0 193.18 301.69 89.41 o
27 5 0 870.50 949.02 115.97 o
29 5 0 136.26 276.18 99.66 o
31 5 0 2894.58 2636.32 172.69 o
33 5 0 392.61 590.66 124.37 o
35 5 0 620.72 882.58 140.78 o
37 5 0 3947.57 3719.04 224.12 o
39 5 0 454.89 482.05 141.86 o
41 5 0 954.50 849.16 224.56 o
43 5 0 248.99 405.57 157.42 o
45 5 0 1210.35 1027.50 264.34 o
47 5 0 6.85 -158.40 198.27 o
49 5 0 485.41 250.29 213.59 o
51 5 0 198.16 172.61 293.44 o
0 6 0 1666.80 2554.64 224.39 o
2 6 0 957.36 835.93 87.67 o
4 6 0 712.61 1038.32 89.41 o
6 6 0 105.51 140.32 93.27 o
8 6 0 145.81 133.99 108.78 o
10 6 0 4.61 50.63 68.79 o
12 6 0 118.23 97.11 72.67 o
14 6 0 1863.48 1965.68 125.02 o
16 6 0 6697.75 7064.24 268.98 o
18 6 0 723.42 824.63 98.88 o
20 6 0 611.48 791.72 101.40 o
22 6 0 3419.88 2731.78 198.27 o
24 6 0 3463.81 4030.59 250.21 o
26 6 0 821.41 1215.79 345.22 o
28 6 0 836.09 554.15 250.29 o
30 6 0 123.99 30.21 168.30 o
32 6 0 2277.09 2039.26 302.07 o
34 6 0 17.64 146.72 158.67 o
36 6 0 108.50 -81.99 158.67 o
38 6 0 58.61 308.58 306.38 o
40 6 0 52.26 -176.66 176.66 o
42 6 0 288.27 492.74 197.71 o
44 6 0 174.33 202.24 204.37 o
46 6 0 278.46 515.50 225.55 o
48 6 0 431.41 241.65 302.07 o
1 7 0 558.01 845.79 198.50 o
3 7 0 6176.29 5877.39 422.90 o
5 7 0 39.83 -94.94 163.98 o
7 7 0 214.72 77.67 172.61 o
9 7 0 795.66 1009.77 198.50 o
11 7 0 9.19 276.18 163.98 o
13 7 0 473.15 457.42 181.24 o
15 7 0 2.20 -98.90 111.79 o
17 7 0 10.99 4.75 120.23 o
19 7 0 992.17 1146.63 158.32 o
21 7 0 153.65 385.50 220.08 o
23 7 0 1099.93 1132.42 384.06 o
25 7 0 235.76 379.74 146.46 o
27 7 0 1094.15 1003.96 170.55 o
29 7 0 235.75 304.72 158.32 o
31 7 0 13.54 -89.41 152.20 o
33 7 0 7.09 -20.30 163.42 o
35 7 0 26.23 -81.99 194.19 o
37 7 0 326.24 112.64 179.95 o
39 7 0 769.17 1251.94 231.66 o
41 7 0 29.95 -124.57 182.78 o
43 7 0 301.09 604.14 310.70 o
0 8 0 3485.44 2908.49 310.70 o
2 8 0 2329.17 2850.92 444.47 o
4 8 0 503.72 621.40 224.39 o
6 8 0 624.68 -8.63 198.50 o
8 8 0 31.03 -25.89 198.50 o
10 8 0 562.23 457.42 207.13 o
12 8 0 166.66 -172.61 172.61 o
14 8 0 84.96 414.27 215.76 o
16 8 0 1727.93 1510.34 267.55 o
18 8 0 76.39 -129.46 189.87 o
20 8 0 1423.04 1311.84 276.18 o
22 8 0 1538.42 1691.58 302.07 o
24 8 0 1219.04 776.75 267.55 o
26 8 0 492.07 569.62 267.55 o
28 8 0 657.64 569.62 284.81 o
30 8 0 571.23 776.75 293.44 o
32 8 0 8.67 543.72 293.44 o
34 8 0 249.36 293.44 284.81 o
36 8 0 2.57 -276.18 276.18 o
1 9 0 184.77 347.99 161.64 o
3 9 0 528.76 478.73 336.59 o
5 9 0 3.59 -34.02 158.32 o
7 9 0 511.43 543.72 258.92 o
9 9 0 29.04 94.94 241.65 o
11 9 0 63.60 612.77 267.55 o
13 9 0 0.30 -120.83 233.02 o
15 9 0 12.23 -129.46 241.65 o
17 9 0 13.94 129.46 258.92 o
19 9 0 2.44 -163.98 250.29 o
21 9 0 295.36 664.55 258.92 o
23 9 0 319.23 25.89 276.18 o
25 9 0 133.43 -17.26 267.55 o
27 9 0 13.01 60.41 276.18 o
29 9 0 126.50 172.61 302.07 o
0 10 0 152.71 -181.24 258.92 o
2 10 0 459.93 368.46 198.27 o
4 10 0 392.22 423.94 201.11 o
6 10 0 78.76 129.18 185.46 o
8 10 0 80.23 -78.25 182.78 o
10 10 0 99.28 -112.20 276.18 o
12 10 0 0.00 69.04 284.81 o
14 10 0 84.69 -34.52 276.18 o
-59 1 1 13.25 -43.15 310.70 o
-57 1 1 37.49 -41.23 192.16 o
-55 1 1 329.67 710.93 228.79 o
-53 1 1 1.53 -39.41 182.78 o
-51 1 1 734.61 764.11 210.48 o
-49 1 1 134.40 179.67 167.74 o
-47 1 1 459.02 414.87 276.18 o
-45 1 1 929.14 1061.90 192.16 o
-43 1 1 224.42 115.92 189.87 o
-41 1 1 229.91 50.58 202.82 o
-39 1 1 577.12 410.45 211.45 o
-37 1 1 61.13 -16.60 142.40 o
-35 1 1 242.90 358.06 102.84 o
-33 1 1 707.62 881.91 173.29 o
-31 1 1 3929.87 3803.73 417.57 o
-29 1 1 16263.45 17439.08 577.44 o
-27 1 1 13930.84 12413.44 580.40 o
-25 1 1 1736.55 1496.85 163.89 o
-23 1 1 5257.12 4609.31 159.81 o
-21 1 1 7346.40 6525.61 285.27 o
-19 1 1 7393.71 7115.79 214.45 o
-17 1 1 3536.70 3454.61 121.98 o
-15 1 1 759.67 676.37 85.95 o
-13 1 1 11643.07 12637.36 341.52 o
-11 1 1 864.45 866.83 42.71 o
-9 1 1 74463.88 84111.17 2145.98 o
-7 1 1 128872.13 143071.94 3641.02 o
-5 1 1 48391.65 53278.60 1360.23 o
-3 1 1 69002.31 80051.97 2041.41 o
-1 1 1 499.74 578.58 40.61 o
1 1 1 45080.68 49771.73 1836.92 o
3 1 1 33400.64 37812.71 1119.75 o
5 1 1 16722.15 19544.79 452.01 o
7 1 1 362.35 349.61 23.84 o
9 1 1 87405.70 94572.50 2792.06 o
11 1 1 68178.15 75238.22 2229.84 o
13 1 1 7011.80 6838.42 235.61 o
15 1 1 45988.48 45756.66 1375.44 o
17 1 1 1728.06 1942.65 123.90 o
19 1 1 58209.97 58243.89 1752.12 o
21 1 1 20243.80 22052.93 700.04 o
23 1 1 28586.11 28474.56 892.73 o
25 1 1 4160.62 4216.45 197.61 o
27 1 1 9085.26 8905.31 390.24 o
29 1 1 2141.91 1748.51 176.93 o
31 1 1 5932.96 6177.82 478.99 o
33 1 1 3187.56 2826.39 228.79 o
35 1 1 7535.27 7808.12 405.80 o
37 1 1 1783.92 1764.70 207.22 o
39 1 1 5929.22 4936.81 323.27 o
41 1 1 631.99 913.02 189.18 o
43 1 1 3131.80 3808.40 940.73 o
45 1 1 80.01 80.81 165.75 o
47 1 1 47.74 61.20 181.24 o
49 1 1 22.19 -43.59 263.23 o
51 1 1 5.97 86.31 271.86 o
53 1 1 182.74 19.65 197.71 o
55 1 1 8.28 211.26 209.95 o
57 1 1 70.56 -94.94 258.92 o
-58 2 1 46.93 -241.65 284.81 o
-56 2 1 2.92 -195.00 195.00 o
-54 2 1 88.30 206.64 211.25 o
-52 2 1 252.62 179.35 195.00 o
-50 2 1 182.39 24.36 188.01 o
-48 2 1 335.86 654.25 204.37 o
-46 2 1 85.56 77.97 241.65 o
-44 2 1 283.57 340.91 170.88 o
-42 2 1 61.83 102.04 319.33 o
-40 2 1 26.68 225.68 143.32 o
-38 2 1 726.08 583.98 128.12 o
-36 2 1 9974.14 8359.37 1126.28 o
-34 2 1 7453.72 6321.44 278.78 o
-32 2 1 25842.01 23205.99 756.76 o
-30 2 1 2631.04 1989.61 176.03 o
-28 2 1 7900.79 7019.27 282.15 o
-26 2 1 4254.38 4207.80 195.82 o
-24 2 1 31352.52 30555.61 950.73 o
-22 2 1 2027.26 2140.09 110.87 o
-20 2 1 2445.54 2786.54 106.02 o
-18 2 1 10237.92 9618.60 272.95 o
-16 2 1 720.30 934.96 54.81 o
-14 2 1 9913.54 10164.80 280.09 o
-12 2 1 47630.63 48613.14 1251.34 o
-10 2 1 38444.95 39842.30 1027.23 o
-8 2 1 40601.51 42103.36 1082.18 o
-6 2 1 843.42 694.24 38.48 o
-4 2 1 40003.34 46290.66 1388.24 o
-2 2 1 354.06 470.04 66.19 o
0 2 1 14003.87 16696.80 509.89 o
2 2 1 1744.04 1713.49 82.22 o
4 2 1 32607.43 36383.81 1083.56 o
6 2 1 8447.86 9615.04 298.72 o
8 2 1 42775.75 44647.22 1330.54 o
10 2 1 1430.03 1328.90 67.97 o
12 2 1 122.86 175.60 41.33 o
14 2 1 963.28 959.87 69.40 o
16 2 1 22826.08 23461.71 723.42 o
18 2 1 26835.07 27596.05 850.96 o
20 2 1 3029.65 3468.19 155.91 o
22 2 1 86.11 182.60 66.81 o
24 2 1 1797.11 2232.59 131.15 o
26 2 1 2732.72 2776.47 182.48 o
28 2 1 6854.08 6443.78 389.30 o
30 2 1 124.94 -50.49 89.20 o
32 2 1 490.86 632.41 175.51 o
34 2 1 5328.15 4978.91 245.37 o
36 2 1 473.45 492.93 160.47 o
38 2 1 1667.29 1791.35 213.59 o
40 2 1 222.91 -15.15 149.42 o
42 2 1 1684.05 1613.96 219.44 o
44 2 1 200.48 202.51 371.11 o
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48 2 1 875.56 1290.85 237.34 o
50 2 1 176.22 -182.78 182.78 o
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54 2 1 0.46 -73.24 213.33 o
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-57 3 1 549.05 491.94 327.96 o
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-53 3 1 540.06 332.15 213.33 o
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-47 3 1 721.65 930.83 245.97 o
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-41 3 1 461.70 906.30 282.78 o
-39 3 1 2844.53 2788.41 199.19 o
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-15 3 1 26500.57 28833.94 877.76 o
-13 3 1 3162.36 3595.20 141.12 o
-11 3 1 46156.08 48888.54 1458.39 o
-9 3 1 4047.57 4730.99 167.56 o
-7 3 1 81444.61 89586.55 2651.41 o
-5 3 1 9575.68 9574.22 371.67 o
-3 3 1 75611.61 83124.13 3072.71 o
-1 3 1 5230.54 4690.20 250.29 o
1 3 1 48819.22 53479.80 1983.38 o
3 3 1 15287.74 16671.15 637.71 o
5 3 1 1217.64 1422.61 76.97 o
7 3 1 4880.64 4419.05 157.74 o
9 3 1 3801.79 3767.98 141.12 o
11 3 1 32.96 63.50 42.49 o
13 3 1 78631.64 82074.78 2437.20 o
15 3 1 34473.26 37656.61 1138.15 o
17 3 1 74327.22 73497.64 2194.92 o
19 3 1 8464.40 7672.27 226.01 o
21 3 1 53187.73 48190.31 1458.39 o
23 3 1 14357.59 13912.07 461.17 o
25 3 1 31029.34 27398.90 1268.05 o
27 3 1 3987.25 3444.85 215.93 o
29 3 1 1282.07 1255.66 175.94 o
31 3 1 64.30 24.06 90.74 o
33 3 1 3247.19 2917.21 183.95 o
35 3 1 754.37 962.69 143.50 o
37 3 1 5879.32 6000.23 283.67 o
39 3 1 79.94 -43.40 125.78 o
41 3 1 5082.60 4971.30 267.29 o
43 3 1 390.35 379.72 141.71 o
45 3 1 1527.73 1305.98 213.59 o
47 3 1 3.75 176.79 195.00 o
49 3 1 318.38 488.85 203.83 o
51 3 1 310.36 420.18 222.69 o
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