#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/11/2201153.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_2201153_Fobs
loop_
_publ_author_name
'Howie, R. Alan'
'Wardell, Solange M. S. V.'
_publ_section_title
;
 Bis(2-carboethoxyethyl)diiodotin at 120K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m257
_journal_page_last               m259
_journal_volume                  58
_journal_year                    2002
_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                 115.559
_cell_angle_gamma                90.000
_cell_length_a                   20.9399
_cell_length_b                   9.1673
_cell_length_c                   9.6144
_exptl_crystal_F_000             1064.00
_reflns_d_resolution_high        0.7707
_[local]_cod_data_source_file    na6161Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' C10H18I2O4SN (Z=4, C2/c)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            585.70
_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 42653.41 38471.29 2244.59 o
8 0 0 158606.98 142626.86 6402.23 o
10 0 0 88002.59 83867.91 4168.44 o
12 0 0 14.08 429.37 429.37 o
14 0 0 1046.18 841.08 297.28 o
16 0 0 26569.42 28315.48 2614.83 o
18 0 0 38390.90 41728.65 4948.11 o
20 0 0 1273.87 0.00 389.17 o
22 0 0 1249.77 1132.19 1132.19 o
24 0 0 845.07 1461.96 1096.86 o
3 1 0 3823.60 3760.88 220.70 o
5 1 0 48552.06 44636.25 1716.22 o
7 1 0 30109.26 29010.84 1108.44 o
9 1 0 107755.79 100823.84 3835.22 o
11 1 0 0.96 323.85 215.90 o
13 1 0 43894.77 42786.18 1892.09 o
15 1 0 1.11 -118.62 230.33 o
17 1 0 34223.25 38951.78 2297.53 o
19 1 0 5735.31 6391.02 946.46 o
21 1 0 7972.70 8892.71 1471.16 o
23 1 0 1367.54 1113.84 787.54 o
0 2 0 49847.51 48430.43 2964.13 o
2 2 0 15690.76 16127.90 574.38 o
4 2 0 343049.78 325011.81 12911.53 o
6 2 0 50350.61 49361.78 1795.47 o
8 2 0 12994.71 12817.59 504.81 o
10 2 0 1214.54 1226.19 215.52 o
12 2 0 58086.12 60041.36 2000.38 o
14 2 0 50352.19 51477.79 2612.00 o
16 2 0 45.82 0.00 226.46 o
18 2 0 2489.92 2988.85 469.04 o
20 2 0 4611.37 6447.19 1096.41 o
22 2 0 18102.89 21596.80 3160.39 o
24 2 0 1161.13 1639.78 772.88 o
1 3 0 18859.27 19246.71 820.84 o
3 3 0 70118.22 68772.37 2558.98 o
5 3 0 147637.38 146860.42 5048.59 o
7 3 0 6937.40 7122.79 430.00 o
9 3 0 22290.03 22503.33 856.10 o
11 3 0 8784.56 8609.40 423.80 o
13 3 0 72036.45 72949.72 3005.13 o
15 3 0 9183.79 8749.49 696.26 o
17 3 0 10511.61 10275.41 886.58 o
19 3 0 33.49 -0.13 553.09 o
21 3 0 15642.13 18820.84 2649.77 o
23 3 0 7244.92 8616.58 1680.31 o
0 4 0 119667.91 114035.72 5825.78 o
2 4 0 5878.00 5661.55 217.27 o
4 4 0 40886.90 40251.27 1390.66 o
6 4 0 9.34 0.00 424.00 o
8 4 0 83311.05 87394.67 2962.93 o
10 4 0 18689.21 19085.71 770.11 o
12 4 0 10454.75 10117.29 624.01 o
14 4 0 5457.79 4662.14 481.94 o
16 4 0 8161.55 8161.01 766.15 o
18 4 0 19392.94 20468.30 2736.00 o
20 4 0 1.33 -637.67 637.67 o
22 4 0 5212.82 4940.03 1239.25 o
1 5 0 106780.14 105586.34 3569.42 o
3 5 0 21.85 -142.74 247.22 o
5 5 0 13781.49 14910.87 833.64 o
7 5 0 21837.29 22070.21 930.93 o
9 5 0 94158.52 100851.21 3987.94 o
11 5 0 18678.11 19541.63 965.77 o
13 5 0 11159.32 11883.53 776.89 o
15 5 0 1158.59 801.67 462.09 o
17 5 0 26959.54 32321.88 2624.29 o
19 5 0 8127.56 6915.68 1200.47 o
21 5 0 466.56 1122.04 622.74 o
0 6 0 51418.99 53076.88 2970.53 o
2 6 0 1490.85 1518.48 211.03 o
4 6 0 29563.09 31047.55 1306.36 o
6 6 0 827.67 1088.41 235.70 o
8 6 0 34620.34 34526.39 1543.75 o
10 6 0 4439.32 4435.09 480.06 o
12 6 0 9823.66 9924.34 846.67 o
14 6 0 4748.47 4780.58 545.09 o
16 6 0 4861.35 4213.08 702.59 o
18 6 0 11759.83 12177.56 1842.27 o
20 6 0 60.15 -0.26 528.62 o
1 7 0 4641.54 4717.85 339.07 o
3 7 0 27420.25 28433.33 1243.19 o
5 7 0 56686.61 59605.60 3498.01 o
7 7 0 3262.22 3047.65 349.45 o
9 7 0 10442.86 10082.89 684.94 o
11 7 0 2058.28 1870.87 340.51 o
13 7 0 30256.57 30215.36 2527.12 o
15 7 0 6497.64 6156.43 990.13 o
17 7 0 2638.16 1899.69 806.08 o
19 7 0 31.47 -557.67 562.51 o
0 8 0 7584.02 6649.08 1151.90 o
2 8 0 2267.40 2025.39 283.23 o
4 8 0 44651.87 46749.93 2799.56 o
6 8 0 6234.19 6550.34 525.46 o
8 8 0 4368.77 4146.11 468.74 o
10 8 0 442.55 803.76 397.96 o
12 8 0 14040.58 15018.25 1240.97 o
14 8 0 13682.52 14084.82 2006.11 o
16 8 0 9.49 -225.73 627.45 o
18 8 0 1098.66 1104.58 781.07 o
1 9 0 11757.53 11648.25 963.69 o
3 9 0 519.97 507.54 231.19 o
5 9 0 8335.04 7434.17 668.25 o
7 9 0 1665.27 1463.95 390.39 o
9 9 0 14750.52 13538.58 1152.35 o
11 9 0 181.09 -95.64 313.02 o
13 9 0 5307.00 4564.61 1521.88 o
15 9 0 0.34 184.82 522.71 o
0 10 0 37970.31 37131.32 4187.70 o
2 10 0 4075.24 3227.70 454.63 o
4 10 0 2285.11 2209.44 384.25 o
6 10 0 165.06 -63.77 274.51 o
8 10 0 14932.70 10320.00 1499.59 o
10 10 0 10435.73 12287.91 1588.35 o
12 10 0 34.75 -616.35 616.35 o
1 11 0 2997.07 3538.99 631.57 o
3 11 0 113.50 945.53 563.79 o
5 11 0 1827.60 1314.21 568.40 o
7 11 0 1879.34 1487.31 525.75 o
9 11 0 7620.77 8242.65 1674.99 o
-25 1 1 2330.72 2864.01 874.92 o
-23 1 1 1935.59 1053.84 1317.30 o
-21 1 1 2013.05 1163.30 1163.68 o
-19 1 1 5833.91 5671.99 599.95 o
-17 1 1 5044.17 5059.17 481.85 o
-15 1 1 9640.67 9610.83 628.18 o
-13 1 1 11836.87 11466.55 460.72 o
-11 1 1 30379.64 31106.51 1051.19 o
-9 1 1 28647.21 28468.11 1029.86 o
-7 1 1 22169.69 21275.16 808.07 o
-5 1 1 1943.99 2213.85 313.03 o
-3 1 1 38647.70 37014.93 1748.66 o
-1 1 1 42062.89 19384.42 20375.84 o
1 1 1 63725.00 57715.41 2173.00 o
3 1 1 39644.16 37147.21 1793.45 o
5 1 1 8167.26 7552.13 341.99 o
7 1 1 19430.69 18719.20 661.12 o
9 1 1 12352.85 11497.84 582.42 o
11 1 1 9765.42 10280.10 560.22 o
13 1 1 5819.13 5362.66 452.16 o
15 1 1 6151.01 6074.18 442.02 o
17 1 1 3458.19 3630.18 523.40 o
19 1 1 3692.02 4377.87 1358.78 o
21 1 1 1523.76 1697.87 1067.26 o
23 1 1 1911.18 1644.39 1033.76 o
-24 2 1 228.53 184.79 522.68 o
-22 2 1 680.46 190.55 538.97 o
-20 2 1 1162.17 784.08 652.23 o
-18 2 1 5297.93 5022.92 527.16 o
-16 2 1 4518.31 4812.66 475.58 o
-14 2 1 259.00 420.27 210.13 o
-12 2 1 832.02 747.20 213.52 o
-10 2 1 4433.84 4392.30 240.30 o
-8 2 1 10537.93 10390.12 435.53 o
-6 2 1 20835.46 20864.62 873.13 o
-4 2 1 18600.91 17954.65 742.41 o
-2 2 1 6228.19 6563.80 252.93 o
0 2 1 14072.46 14011.26 442.16 o
2 2 1 1634.75 1582.96 313.57 o
4 2 1 10667.09 10457.75 439.15 o
6 2 1 18323.89 17703.75 655.86 o
8 2 1 11892.44 12455.27 467.19 o
10 2 1 1953.30 1872.53 291.99 o
12 2 1 275.61 315.76 210.59 o
14 2 1 2366.22 2605.09 413.05 o
16 2 1 6392.10 6883.55 605.59 o
18 2 1 1362.04 2207.98 591.95 o
20 2 1 47.60 0.26 1146.27 o
22 2 1 304.36 -1037.02 1298.61 o
-23 3 1 2073.30 1681.00 935.04 o
-21 3 1 2396.50 2884.62 815.97 o
-19 3 1 489.16 148.35 505.86 o
-17 3 1 1393.09 1072.51 255.91 o
-15 3 1 7367.09 7602.37 541.56 o
-13 3 1 5625.48 5700.57 419.61 o
-11 3 1 3298.51 4055.96 240.80 o
-9 3 1 11.23 0.00 246.32 o
-7 3 1 23462.01 24444.05 901.16 o
-5 3 1 42003.26 42288.83 1558.18 o
-3 3 1 6581.94 6173.71 241.70 o
1 3 1 1314.21 1025.54 253.69 o
3 3 1 22168.24 22034.45 871.95 o
5 3 1 29312.79 29225.58 1177.03 o
7 3 1 3093.32 3409.84 238.64 o
9 3 1 354.95 532.68 213.02 o
11 3 1 4618.59 5085.84 420.98 o
13 3 1 2171.32 2180.98 261.89 o
15 3 1 2047.09 1740.84 306.69 o
17 3 1 959.95 1321.25 354.73 o
19 3 1 1729.59 1542.86 768.11 o
21 3 1 1319.56 749.16 529.91 o
-22 4 1 5384.88 6397.03 1064.72 o
-20 4 1 3038.56 2707.30 820.49 o
-18 4 1 1348.59 1323.03 458.34 o
-16 4 1 2652.77 2124.25 404.58 o
-14 4 1 15628.09 17243.28 937.71 o
-12 4 1 12005.09 12666.86 662.53 o
-10 4 1 2860.18 3221.66 240.65 o
-8 4 1 9731.00 9859.56 424.24 o
-6 4 1 17292.95 17017.02 678.42 o
-4 4 1 36161.93 37771.58 1232.21 o
-2 4 1 10231.72 10665.47 677.48 o
0 4 1 16377.04 17793.14 753.41 o
2 4 1 26279.09 27266.81 909.51 o
4 4 1 22395.13 22257.24 860.74 o
6 4 1 1205.85 1677.78 213.14 o
8 4 1 4510.48 4606.03 267.38 o
10 4 1 15023.47 15520.59 838.06 o
12 4 1 25314.45 27246.91 1491.47 o
14 4 1 5136.14 5145.92 532.14 o
16 4 1 29.23 -264.95 264.95 o
18 4 1 1606.89 1085.81 644.96 o
20 4 1 4088.76 4486.70 1178.57 o
22 4 1 2651.16 1282.34 1036.28 o
-23 5 1 319.57 -183.53 778.67 o
-21 5 1 154.78 377.65 534.07 o
-19 5 1 1088.05 387.80 1157.79 o
-17 5 1 1663.73 1056.42 457.44 o
-15 5 1 623.84 460.55 223.61 o
-13 5 1 1952.56 1838.14 408.46 o
-11 5 1 769.84 826.27 206.59 o
-9 5 1 4644.94 4576.59 263.94 o
-7 5 1 23.08 0.00 210.42 o
-5 5 1 5850.72 5926.30 269.05 o
-3 5 1 332.60 211.99 299.80 o
-1 5 1 9824.36 9924.59 341.05 o
1 5 1 902.89 857.05 214.29 o
3 5 1 5907.15 6401.65 522.85 o
5 5 1 1743.26 1507.63 211.39 o
7 5 1 2674.35 2738.65 209.67 o
9 5 1 1392.27 1685.60 297.05 o
11 5 1 565.97 527.72 227.64 o
13 5 1 445.80 607.52 256.40 o
15 5 1 498.10 -287.61 287.61 o
17 5 1 416.06 0.00 346.43 o
19 5 1 478.30 0.00 629.37 o
21 5 1 556.72 1657.92 781.54 o
-20 6 1 2356.37 2827.57 799.82 o
-18 6 1 9527.03 10651.82 1759.49 o
-16 6 1 3400.88 3516.51 504.94 o
-14 6 1 522.15 343.00 458.03 o
-12 6 1 2800.30 2836.82 480.56 o
-10 6 1 20690.85 20976.59 1028.85 o
-8 6 1 19096.22 20301.37 1039.56 o
-6 6 1 651.44 625.58 208.52 o
-4 6 1 4282.91 4649.24 280.23 o
-2 6 1 25286.54 25036.65 1360.83 o
0 6 1 31510.04 33170.06 1244.48 o
2 6 1 2990.57 2978.99 210.78 o
4 6 1 1122.34 941.31 209.23 o
6 6 1 10853.72 11359.53 673.85 o
8 6 1 27966.91 29326.27 1566.88 o
10 6 1 4278.57 4199.93 468.73 o
12 6 1 523.92 114.74 222.35 o
14 6 1 4174.36 3871.60 687.17 o
16 6 1 7286.58 7487.17 1487.80 o
18 6 1 2836.05 3246.14 1535.70 o
20 6 1 60.79 184.42 782.43 o
-19 7 1 2020.97 2101.33 731.49 o
-17 7 1 4554.19 4784.81 811.14 o
-15 7 1 143.87 0.17 450.19 o
-13 7 1 479.39 633.98 300.23 o
-11 7 1 5773.83 5884.38 525.99 o
-9 7 1 9101.32 9879.83 689.34 o
-7 7 1 1644.71 1606.91 204.24 o
-5 7 1 344.07 411.43 290.92 o
-3 7 1 1802.39 1971.79 418.48 o
-1 7 1 15272.44 16237.37 760.96 o
1 7 1 3365.25 3215.74 331.95 o
3 7 1 303.31 618.90 206.30 o
5 7 1 3135.75 3297.12 353.71 o
7 7 1 13444.00 14588.85 850.60 o
9 7 1 3324.23 2869.51 401.32 o
11 7 1 227.91 395.06 400.08 o
13 7 1 311.97 0.00 551.16 o
15 7 1 6120.62 5013.67 812.96 o
17 7 1 5017.91 5262.02 1328.88 o
-18 8 1 138.62 1109.66 614.58 o
-16 8 1 1120.84 377.60 533.79 o
-14 8 1 7323.60 8141.20 950.30 o
-12 8 1 3137.47 2914.10 420.84 o
-10 8 1 519.02 -79.09 341.62 o
-8 8 1 30.50 199.26 199.25 o
-6 8 1 16593.37 17217.30 1013.17 o
-4 8 1 12337.16 12834.98 892.66 o
-2 8 1 373.89 101.38 202.75 o
0 8 1 359.67 507.55 203.01 o
2 8 1 5735.87 5874.42 477.05 o
4 8 1 19829.45 20570.06 1326.45 o
6 8 1 1747.42 1951.34 302.37 o
8 8 1 624.44 460.12 249.00 o
10 8 1 1695.64 1916.97 420.57 o
12 8 1 5622.13 5615.59 724.35 o
14 8 1 948.42 150.71 755.56 o
16 8 1 2.46 371.46 525.28 o
-15 9 1 5441.57 4273.84 1051.28 o
-13 9 1 10025.01 9567.76 1223.62 o
-11 9 1 1931.27 1538.10 314.32 o
-9 9 1 0.47 232.56 293.05 o
-7 9 1 5125.80 5550.72 678.89 o
-5 9 1 11884.87 12279.02 868.54 o
-3 9 1 4351.22 3971.51 395.52 o
-1 9 1 16.20 99.32 401.04 o
1 9 1 5956.08 5640.47 594.30 o
3 9 1 20802.29 20666.66 1718.73 o
5 9 1 4407.32 4804.90 513.28 o
7 9 1 1.63 -323.16 540.97 o
9 9 1 602.29 306.64 379.01 o
11 9 1 11791.85 9411.56 2116.49 o
13 9 1 6990.58 5683.00 1051.21 o
-14 10 1 1896.62 2268.38 610.08 o
-12 10 1 75.98 -524.25 524.25 o
-10 10 1 4034.25 4120.86 958.85 o
-8 10 1 989.22 1062.85 288.88 o
-6 10 1 4063.29 4237.50 448.88 o
-4 10 1 3351.74 4019.38 414.88 o
-2 10 1 2490.12 2050.34 385.72 o
0 10 1 4918.10 4553.71 578.98 o
2 10 1 443.74 606.07 281.17 o
4 10 1 3516.59 2705.95 382.98 o
6 10 1 282.05 -253.97 253.97 o
8 10 1 2851.42 2821.61 798.21 o
10 10 1 26.85 185.23 786.55 o
12 10 1 2066.70 2343.75 610.77 o
-9 11 1 9066.81 9700.90 1563.14 o
-7 11 1 1542.81 1117.33 526.65 o
-5 11 1 125.40 0.00 335.31 o
-3 11 1 3888.26 3152.96 629.91 o
-1 11 1 11821.95 10189.14 1727.51 o
1 11 1 3290.63 3802.13 1140.90 o
3 11 1 18.11 0.00 628.75 o
5 11 1 789.81 1115.80 744.04 o
7 11 1 11084.51 10124.40 1774.01 o
-26 0 2 4935.59 2545.00 1817.85 o
-24 0 2 2491.60 3002.79 1126.05 o
-22 0 2 29.82 -386.61 773.23 o
-20 0 2 27716.87 29001.40 3228.81 o
-18 0 2 32868.25 34445.84 3136.63 o
-16 0 2 5155.60 5418.58 1033.10 o
-14 0 2 8116.32 9341.68 601.25 o
-12 0 2 76697.24 79108.78 3588.78 o
-10 0 2 150020.44 145255.06 6757.07 o
-8 0 2 3171.62 3113.59 445.25 o
-6 0 2 33566.73 34337.80 1774.36 o
-4 0 2 3477.98 3894.28 306.32 o
-2 0 2 160107.80 154565.34 7718.20 o
0 0 2 144630.52 142266.91 7473.39 o
2 0 2 49785.54 48512.82 2432.34 o
4 0 2 4168.95 3745.61 310.85 o
6 0 2 83116.41 78902.72 4305.50 o
8 0 2 103194.38 97610.75 4687.83 o
10 0 2 185.47 0.00 426.56 o
12 0 2 5897.77 6495.70 888.20 o
14 0 2 16285.93 15971.16 1573.69 o
16 0 2 30416.20 32515.79 3166.14 o
18 0 2 192.97 388.66 388.66 o
20 0 2 1477.22 0.00 754.79 o
22 0 2 2137.06 2192.69 1096.35 o
-25 1 2 1132.90 1291.96 783.20 o
-23 1 2 5686.21 5526.46 1077.03 o
-21 1 2 2762.80 2599.20 651.68 o
-19 1 2 28396.14 31265.10 1885.21 o
-17 1 2 952.60 1272.42 228.52 o
-15 1 2 21450.86 20458.06 957.10 o
-13 1 2 3147.66 3114.56 249.45 o
-11 1 2 59685.38 57228.41 2146.18 o
-9 1 2 49193.34 49523.06 1758.35 o
-7 1 2 51268.34 50245.70 1854.53 o
-5 1 2 40915.26 40141.61 1468.03 o
-3 1 2 145826.25 141645.47 5152.12 o
-1 1 2 94268.58 91048.52 3274.02 o
1 1 2 25073.51 23602.14 845.56 o
3 1 2 52707.26 50122.42 1817.61 o
5 1 2 19873.08 18895.74 745.06 o
7 1 2 93834.40 92751.55 3281.28 o
9 1 2 700.03 750.81 214.55 o
11 1 2 30312.91 29699.39 1281.73 o
13 1 2 1735.11 2254.98 312.88 o
15 1 2 23694.56 25021.30 1746.06 o
17 1 2 12768.33 13587.88 1671.04 o
19 1 2 2655.29 2807.00 762.22 o
21 1 2 5310.12 3423.65 2601.07 o
-24 2 2 15394.46 16415.25 2766.25 o
-22 2 2 11019.95 15020.00 1754.57 o
-20 2 2 5291.59 4458.51 577.16 o
-18 2 2 2557.15 2781.43 405.55 o
-16 2 2 35447.52 38841.96 1977.16 o
-14 2 2 60194.61 64005.17 2749.67 o
-12 2 2 3374.02 3132.89 213.61 o
-10 2 2 18538.70 17921.23 666.53 o
-8 2 2 44499.32 43256.67 1752.29 o
-6 2 2 137286.23 130564.99 6412.31 o
-4 2 2 26183.75 24470.50 1093.15 o
-2 2 2 68568.38 68729.94 5263.84 o
0 2 2 3716.68 3925.23 222.65 o
2 2 2 109350.70 103493.92 3951.87 o
4 2 2 106475.26 100053.87 3866.50 o
6 2 2 8643.90 8639.82 469.31 o
8 2 2 10168.15 10082.54 462.78 o
10 2 2 33375.23 33953.95 1570.80 o
12 2 2 47948.10 48698.79 2111.96 o
14 2 2 403.63 305.42 203.61 o
16 2 2 6189.07 5423.43 688.36 o
18 2 2 4531.03 4644.22 821.21 o
20 2 2 13610.71 14796.76 2247.04 o
-25 3 2 5486.43 4940.57 1294.11 o
-23 3 2 13092.29 14902.60 2134.70 o
-21 3 2 115.42 484.96 581.97 o
-19 3 2 3285.62 3231.07 510.57 o
-17 3 2 3731.80 3658.52 437.59 o
-15 3 2 67745.00 71210.43 3245.91 o
-13 3 2 19696.35 20284.89 840.74 o
-11 3 2 16021.84 15710.34 676.67 o
-9 3 2 7453.61 7174.00 315.19 o
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