#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2102692.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_2102692_Fobs
loop_
_publ_author_name
'Blake, Alexander J.'
'Li, Wan-Sheung'
'Lippolis, Vito'
'Parsons, Simon'
'Schr\"oder, Martin'
_publ_section_title
;
 Extended structures of polyiodide salts of transition metal
 macrocyclic complexes
;
_journal_coeditor_code           GP5013
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              81
_journal_page_last               92
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   12.3170
_cell_length_b                   15.6020
_cell_length_c                   18.3020
_exptl_crystal_F_000             2955.00
_reflns_d_resolution_high        0.8400
_[local]_cod_data_source_file    gp50133sup4.hkl
_[local]_cod_data_source_block   3
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' nis3ix in Pbca'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1347.07
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 520935.69 496912.81 1626.29 o
4 0 0 332279.59 306449.88 1326.11 o
6 0 0 980454.13 937375.94 3176.42 o
8 0 0 171327.34 162772.78 1343.87 o
10 0 0 141608.13 136794.53 1419.20 o
12 0 0 27410.88 26146.18 737.40 o
14 0 0 13955.75 14268.07 619.44 o
2 1 0 11430.12 10763.72 186.99 o
4 1 0 109828.83 97961.62 724.02 o
6 1 0 20800.54 17807.12 390.06 o
8 1 0 168404.03 163388.08 1348.01 o
10 1 0 97915.80 95673.81 1190.78 o
12 1 0 7749.43 8741.80 453.92 o
14 1 0 18414.02 16524.30 679.74 o
2 2 0 147277.64 140023.48 693.67 o
4 2 0 100917.36 92114.25 716.21 o
6 2 0 12173.68 12232.59 332.48 o
8 2 0 64797.88 59608.09 818.93 o
10 2 0 16010.00 15791.33 515.90 o
12 2 0 34520.71 36110.48 846.12 o
14 2 0 18204.57 19101.61 700.78 o
2 3 0 1568.57 1660.67 139.77 o
4 3 0 169971.28 158414.55 983.02 o
6 3 0 17597.10 16419.41 388.36 o
8 3 0 3863.74 3794.67 258.49 o
10 3 0 6824.23 6676.63 359.23 o
12 3 0 8.77 286.95 208.82 o
14 3 0 4560.32 5432.28 419.26 o
2 4 0 354111.81 330560.59 1393.39 o
4 4 0 15898.28 15070.15 334.26 o
6 4 0 86530.98 79652.60 845.93 o
8 4 0 138314.16 129811.47 1243.16 o
10 4 0 81.98 -141.22 174.27 o
12 4 0 6356.61 7032.13 390.76 o
14 4 0 2762.43 3491.95 374.14 o
2 5 0 223590.61 218273.88 1194.38 o
4 5 0 29884.00 26982.86 462.96 o
6 5 0 65954.85 60951.15 768.20 o
8 5 0 104364.38 102086.23 1133.26 o
10 5 0 51828.22 51411.81 906.11 o
12 5 0 26994.60 28024.56 762.91 o
14 5 0 22306.65 23396.54 785.15 o
2 6 0 3728.85 3933.64 219.45 o
4 6 0 10175.11 9963.12 311.35 o
6 6 0 14431.42 13586.02 397.16 o
8 6 0 543.59 192.31 172.78 o
10 6 0 39192.63 38745.91 814.89 o
12 6 0 21268.57 22587.20 703.97 o
2 7 0 34374.02 32796.66 544.60 o
4 7 0 15215.39 13902.24 385.21 o
6 7 0 7637.66 7793.37 335.25 o
8 7 0 15745.73 14722.27 479.81 o
10 7 0 25765.07 26489.94 693.74 o
12 7 0 88.74 -498.78 249.39 o
2 8 0 1286.89 2228.27 195.33 o
4 8 0 25759.79 23283.61 509.05 o
6 8 0 308.16 991.57 186.29 o
8 8 0 10701.58 10590.61 423.99 o
10 8 0 12608.60 13933.23 527.74 o
12 8 0 6850.13 7380.81 467.41 o
2 9 0 1989.37 2874.52 225.39 o
4 9 0 8.76 464.22 163.75 o
6 9 0 44938.41 44176.29 786.98 o
8 9 0 77.74 -40.56 172.77 o
10 9 0 14.31 172.77 226.85 o
12 9 0 31544.74 35953.03 933.06 o
2 10 0 26670.27 26834.90 602.35 o
4 10 0 3189.93 3313.52 256.97 o
6 10 0 27305.63 25381.96 624.73 o
8 10 0 4.92 313.99 184.79 o
10 10 0 26931.51 25386.34 752.37 o
12 10 0 293.92 494.28 240.38 o
2 11 0 30106.18 29633.96 682.23 o
4 11 0 38114.44 36230.25 733.77 o
6 11 0 10024.68 10125.31 432.98 o
8 11 0 260.50 342.54 213.34 o
10 11 0 3132.22 2925.57 341.09 o
2 12 0 46133.10 48924.95 901.52 o
4 12 0 5722.73 5425.65 338.16 o
6 12 0 1983.24 1828.58 252.43 o
8 12 0 23418.07 21413.09 689.05 o
10 12 0 24670.30 23721.28 767.24 o
4 13 0 17468.02 15677.23 556.52 o
6 13 0 18940.01 16659.68 588.11 o
8 13 0 33245.88 32123.36 836.91 o
10 13 0 326.77 196.81 250.89 o
0 14 0 650.66 1039.66 250.90 o
2 14 0 1866.76 1200.51 286.98 o
4 14 0 34613.72 31902.91 823.58 o
6 14 0 2343.48 2743.65 308.02 o
8 14 0 20972.68 20998.72 717.46 o
2 15 0 28913.95 27340.59 818.74 o
4 15 0 11541.63 11751.92 541.22 o
6 15 0 2482.93 1238.10 318.54 o
8 15 0 7322.56 6477.62 462.90 o
0 16 0 5296.17 5719.69 459.86 o
2 16 0 76147.48 76774.52 1407.97 o
4 16 0 35860.76 34224.29 924.33 o
6 16 0 10767.63 10567.66 544.17 o
2 17 0 476.23 1096.73 314.00 o
4 17 0 1662.98 2124.50 312.51 o
2 18 0 23906.39 23774.92 890.53 o
2 1 1 67016.34 63242.00 435.51 o
3 1 1 297965.09 277500.63 1125.51 o
4 1 1 2349.42 2771.42 160.81 o
5 1 1 91795.42 82010.90 736.36 o
6 1 1 3739.80 4028.02 220.94 o
7 1 1 24193.38 24307.11 486.44 o
8 1 1 36745.10 33750.80 622.50 o
9 1 1 6174.84 5953.70 312.64 o
10 1 1 18665.65 18873.97 549.10 o
11 1 1 832.90 1069.72 219.35 o
12 1 1 8654.65 8862.53 452.45 o
13 1 1 31.40 -291.45 202.82 o
14 1 1 1249.84 1092.27 262.93 o
0 2 1 29606.88 31646.75 314.73 o
1 2 1 3144.40 3659.25 136.86 o
2 2 1 33227.30 34469.79 360.72 o
3 2 1 71780.61 67653.41 553.29 o
4 2 1 234750.19 218670.34 1133.14 o
5 2 1 103148.40 95073.67 807.21 o
6 2 1 47917.30 42958.57 595.16 o
7 2 1 29299.75 25975.77 510.78 o
8 2 1 1720.45 1594.22 201.34 o
9 2 1 11037.61 11433.77 407.49 o
10 2 1 114114.85 112760.25 1290.52 o
11 2 1 51386.01 49583.72 916.54 o
12 2 1 17281.69 18098.42 612.10 o
13 2 1 29805.41 31764.44 832.22 o
14 2 1 845.18 892.43 258.41 o
1 3 1 297885.25 303352.88 1173.69 o
2 3 1 318067.06 311938.47 1260.00 o
3 3 1 435219.72 410492.34 1583.11 o
4 3 1 56638.43 55600.59 587.87 o
5 3 1 179058.69 166038.05 1107.68 o
6 3 1 1178.22 1487.50 162.27 o
7 3 1 31144.46 28246.15 542.47 o
8 3 1 19550.44 19250.34 492.09 o
9 3 1 25555.84 25035.20 587.08 o
10 3 1 78.69 441.69 189.30 o
11 3 1 11429.66 11319.60 464.57 o
12 3 1 412.02 1098.23 226.86 o
13 3 1 2017.80 2126.05 303.51 o
14 3 1 1848.23 2483.61 327.54 o
1 4 1 5454.93 5431.11 209.06 o
2 4 1 343402.34 328490.91 1405.60 o
3 4 1 168.13 205.83 135.21 o
4 4 1 17468.61 16347.17 353.90 o
5 4 1 16003.97 15303.50 362.76 o
6 4 1 92532.69 89039.56 901.03 o
7 4 1 58310.23 54178.67 756.76 o
8 4 1 221513.91 208322.41 1585.14 o
9 4 1 38833.04 36712.89 720.24 o
10 4 1 2991.29 2963.23 268.97 o
11 4 1 9272.66 8560.95 431.43 o
12 4 1 247.45 706.11 207.33 o
13 4 1 2900.55 2960.09 329.07 o
14 4 1 5430.87 6873.69 465.86 o
1 5 1 15074.11 15090.75 328.35 o
2 5 1 166508.80 161249.81 1040.46 o
3 5 1 71562.69 68376.17 695.02 o
4 5 1 105938.95 101325.59 892.03 o
5 5 1 94680.29 91908.85 894.18 o
6 5 1 9839.97 9013.81 317.30 o
7 5 1 26560.24 26056.67 546.64 o
8 5 1 7002.87 6958.27 332.20 o
9 5 1 32473.65 31676.36 679.19 o
10 5 1 1850.56 1463.46 238.90 o
11 5 1 28327.50 29380.01 735.97 o
12 5 1 2292.42 2280.86 296.00 o
13 5 1 17377.09 18048.61 661.67 o
14 5 1 3845.12 5105.98 429.76 o
1 6 1 314.90 1278.55 165.26 o
2 6 1 54156.99 54515.72 653.81 o
3 6 1 44.28 423.66 133.71 o
4 6 1 12491.57 10850.33 334.00 o
5 6 1 4803.41 4769.28 246.51 o
6 6 1 27772.16 27335.36 551.29 o
7 6 1 474.41 408.65 175.78 o
8 6 1 45836.30 44807.76 779.49 o
9 6 1 9175.32 9914.45 402.89 o
10 6 1 10808.25 11858.98 473.58 o
11 6 1 11338.91 12135.43 497.62 o
12 6 1 1688.60 1799.98 288.48 o
13 6 1 8508.82 8000.69 486.99 o
1 7 1 36374.89 36958.79 584.06 o
2 7 1 21154.37 20908.53 444.32 o
3 7 1 15742.40 15786.00 392.81 o
4 7 1 39935.33 37731.46 612.49 o
5 7 1 187.39 533.34 156.25 o
6 7 1 42658.80 39617.79 692.17 o
7 7 1 213.69 -129.20 168.26 o
8 7 1 281.03 225.35 178.78 o
9 7 1 131.82 -300.47 150.23 o
10 7 1 817.23 902.95 232.87 o
11 7 1 80.14 60.09 205.82 o
12 7 1 32870.14 33768.48 871.49 o
13 7 1 5.08 126.20 231.36 o
1 8 1 4204.54 4223.53 248.00 o
2 8 1 593.08 3013.88 217.85 o
3 8 1 5392.22 5412.89 279.59 o
4 8 1 2241.20 2183.36 208.87 o
5 8 1 4479.00 4523.84 273.53 o
6 8 1 82997.93 81105.82 1021.05 o
7 8 1 37997.47 36550.47 723.23 o
8 8 1 60.12 -172.77 169.76 o
9 8 1 14443.40 13768.74 508.28 o
10 8 1 7233.36 8669.42 441.89 o
11 8 1 1323.71 1529.50 271.94 o
12 8 1 18.39 486.76 247.89 o
13 8 1 13.71 -6.01 235.87 o
1 9 1 9220.16 8733.58 350.37 o
2 9 1 8282.60 8207.83 335.29 o
3 9 1 312.35 733.16 171.27 o
4 9 1 22189.05 21400.54 520.83 o
5 9 1 1436.06 1694.84 213.36 o
6 9 1 2660.67 2507.92 246.43 o
7 9 1 35.80 -190.80 160.75 o
8 9 1 78741.92 73191.09 1098.11 o
9 9 1 1712.14 1463.44 253.92 o
10 9 1 47475.71 46821.92 983.87 o
11 9 1 10119.84 10405.25 515.60 o
12 9 1 4.81 -199.81 213.33 o
1 10 1 98.56 530.33 172.77 o
2 10 1 21437.71 20736.89 546.38 o
3 10 1 4073.37 4301.18 279.53 o
4 10 1 29600.68 28995.98 631.00 o
5 10 1 7330.58 6850.05 347.24 o
6 10 1 10475.31 9930.59 401.43 o
7 10 1 878.75 1053.20 213.34 o
8 10 1 2926.47 3042.82 282.49 o
9 10 1 523.84 561.89 202.82 o
10 10 1 1901.94 1905.18 271.95 o
11 10 1 9.53 -48.07 225.35 o
12 10 1 4455.76 5041.54 426.77 o
1 11 1 10856.14 10742.33 430.05 o
2 11 1 29893.40 28213.12 664.14 o
3 11 1 1008.17 922.51 208.84 o
4 11 1 9677.09 10065.55 413.45 o
5 11 1 1761.06 2031.42 235.90 o
6 11 1 12173.43 11400.37 452.59 o
7 11 1 19738.60 19265.61 591.19 o
8 11 1 12257.27 11640.08 499.16 o
9 11 1 11406.44 9597.48 499.12 o
10 11 1 8848.47 9032.11 499.03 o
11 11 1 3578.20 2724.27 366.64 o
1 12 1 3606.63 4197.18 314.07 o
2 12 1 5966.91 6670.36 375.75 o
3 12 1 90.09 187.79 204.32 o
4 12 1 2812.11 2181.83 268.97 o
5 12 1 4098.03 4293.38 305.06 o
6 12 1 17358.58 16437.85 559.51 o
7 12 1 59.95 -132.21 195.30 o
8 12 1 12862.78 12339.27 535.25 o
9 12 1 55.78 -111.17 217.84 o
10 12 1 23.19 -208.82 208.82 o
11 12 1 6461.40 5808.52 441.84 o
1 13 1 14160.83 13796.32 551.91 o
2 13 1 179.88 159.25 201.32 o
3 13 1 18754.79 17788.07 601.71 o
4 13 1 7945.80 8225.16 411.86 o
5 13 1 24069.18 22923.90 660.56 o
6 13 1 7675.52 7312.38 425.37 o
7 13 1 14672.35 13951.03 563.88 o
8 13 1 8181.27 7718.16 455.42 o
9 13 1 16226.99 16650.45 639.07 o
10 13 1 4868.07 4012.28 407.24 o
1 14 1 10.78 58.59 217.84 o
2 14 1 2825.09 3612.29 336.59 o
3 14 1 470.59 539.35 243.39 o
4 14 1 6568.51 6937.67 414.82 o
5 14 1 1471.84 1451.39 259.93 o
6 14 1 35120.09 32509.57 831.03 o
7 14 1 50.19 555.87 220.84 o
8 14 1 844.88 1382.21 256.91 o
9 14 1 858.35 814.30 261.42 o
1 15 1 1336.33 1458.89 295.98 o
2 15 1 4056.91 3405.15 377.18 o
3 15 1 22671.16 21699.81 732.65 o
4 15 1 5753.58 5503.46 393.75 o
5 15 1 4889.77 4581.94 375.69 o
6 15 1 6044.13 5779.98 399.76 o
7 15 1 1607.01 1839.02 292.98 o
8 15 1 1673.19 1772.92 283.97 o
1 16 1 149.12 929.95 270.42 o
2 16 1 33.03 -64.60 238.87 o
3 16 1 4778.59 5902.81 441.81 o
4 16 1 0.08 126.20 232.86 o
5 16 1 12234.76 11959.28 578.80 o
6 16 1 22692.11 19429.80 728.03 o
7 16 1 3804.31 3341.87 366.64 o
1 17 1 17226.35 16804.95 738.37 o
2 17 1 23.94 764.69 286.95 o
3 17 1 11740.95 11868.67 607.34 o
4 17 1 4323.77 4366.82 420.75 o
5 17 1 15672.99 15774.29 678.12 o
0 18 1 4401.64 4108.36 473.35 o
1 18 1 0.29 253.89 303.47 o
2 18 1 31140.66 30601.06 990.19 o
3 18 1 109.01 13.52 288.45 o
1 0 2 1077.84 1202.41 96.19 o
2 0 2 192193.16 180279.45 790.64 o
3 0 2 24066.40 22435.19 318.63 o
4 0 2 69897.77 63983.94 591.22 o
5 0 2 84268.22 78045.55 723.33 o
6 0 2 35887.71 35489.38 541.58 o
7 0 2 42623.09 39734.97 621.61 o
8 0 2 38151.07 36877.81 648.20 o
9 0 2 2741.30 2372.71 213.38 o
10 0 2 41.80 24.04 153.24 o
11 0 2 1573.42 1622.69 235.89 o
12 0 2 3702.39 4517.06 354.63 o
13 0 2 1138.75 1795.41 280.96 o
14 0 2 204.24 94.65 205.82 o
1 1 2 682.11 826.50 97.68 o
2 1 2 84.85 -19.53 106.67 o
3 1 2 2273.01 1919.39 145.80 o
4 1 2 5116.41 4804.01 192.46 o
5 1 2 383.55 557.40 132.21 o
6 1 2 265929.78 243457.41 1425.40 o
7 1 2 22122.41 21240.33 459.23 o
8 1 2 10106.45 9398.01 344.34 o
9 1 2 8205.06 7930.00 344.26 o
10 1 2 945.49 1452.86 217.85 o
11 1 2 6882.74 6632.85 374.25 o
12 1 2 58959.86 60635.19 1069.04 o
13 1 2 24636.13 26195.97 765.78 o
14 1 2 1599.56 1709.81 309.51 o
0 2 2 186207.16 213243.03 931.14 o
1 2 2 2375.02 2770.81 136.81 o
2 2 2 243081.95 237389.72 1034.55 o
3 2 2 38.33 166.76 117.18 o
4 2 2 85179.30 79010.17 685.05 o
5 2 2 9305.54 8421.85 267.74 o
6 2 2 8872.16 8195.90 288.74 o
7 2 2 3618.61 3497.18 219.42 o
8 2 2 18641.04 17070.27 458.96 o
9 2 2 10133.20 10085.72 387.91 o
10 2 2 1300.68 1194.47 234.39 o
11 2 2 4389.07 4706.68 344.13 o
12 2 2 102.85 344.04 223.85 o
13 2 2 1698.92 1972.76 280.96 o
14 2 2 201.00 -58.59 247.89 o
1 3 2 98315.08 99400.46 667.41 o
2 3 2 2634.85 3010.83 172.86 o
3 3 2 122692.50 120480.33 833.06 o
4 3 2 54591.48 51775.81 587.55 o
5 3 2 52887.24 48772.80 609.43 o
6 3 2 2695.02 2775.62 196.86 o
7 3 2 22126.64 20104.67 460.69 o
8 3 2 62173.15 58453.93 826.15 o
9 3 2 9340.68 8879.22 384.88 o
10 3 2 43430.57 42413.46 816.77 o
11 3 2 13705.72 15495.48 523.28 o
12 3 2 507.04 1413.74 238.88 o
13 3 2 17171.62 18868.32 660.17 o
14 3 2 19394.48 22149.57 766.99 o
0 4 2 161463.19 171932.02 1028.59 o
1 4 2 0.71 85.63 129.20 o
2 4 2 811.63 888.01 151.76 o
3 4 2 1910.20 1711.67 163.80 o
4 4 2 8456.72 7923.32 270.73 o
5 4 2 3390.78 3225.30 205.90 o
6 4 2 22155.29 21345.98 456.25 o
7 4 2 6019.19 5327.24 273.58 o
8 4 2 1192.61 1367.26 207.34 o
9 4 2 300.65 833.81 189.30 o
10 4 2 13950.96 12492.04 475.20 o
11 4 2 113.43 -276.43 178.78 o
12 4 2 54.19 -48.07 195.30 o
13 4 2 850.78 1561.00 267.43 o
14 4 2 456.34 359.07 273.43 o
1 5 2 28431.24 29333.09 452.81 o
2 5 2 61879.21 65433.14 671.82 o
3 5 2 54890.88 55652.52 637.27 o
4 5 2 58082.94 58714.15 691.47 o
5 5 2 55.56 91.64 132.21 o
6 5 2 10654.39 9951.36 342.89 o
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9 5 2 4828.40 4672.43 300.57 o
10 5 2 626.72 392.13 199.82 o
11 5 2 831.38 549.88 213.34 o
12 5 2 786.54 733.17 229.87 o
13 5 2 2212.72 2035.92 315.53 o
14 5 2 1056.03 1634.63 318.51 o
0 6 2 10547.10 12703.48 353.58 o
1 6 2 42.15 411.64 147.23 o
2 6 2 215863.00 215893.19 1322.61 o
3 6 2 7437.85 7184.75 272.17 o
4 6 2 406346.53 382045.78 1907.06 o
5 6 2 31200.02 29384.30 547.08 o
6 6 2 24133.63 22772.18 519.47 o
7 6 2 13390.90 13629.59 431.66 o
8 6 2 3346.41 3088.10 256.97 o
9 6 2 13885.17 13800.65 488.74 o
10 6 2 40905.89 40742.63 840.58 o
11 6 2 19168.10 17841.92 603.15 o
12 6 2 2819.59 4642.98 356.11 o
13 6 2 4888.60 5543.61 419.26 o
1 7 2 57092.33 58188.41 730.72 o
2 7 2 51939.28 52377.90 698.33 o
3 7 2 175237.16 173162.44 1283.25 o
4 7 2 20207.38 20632.37 465.19 o
5 7 2 131878.94 126621.66 1169.69 o
6 7 2 49116.18 47070.86 755.90 o
7 7 2 20038.46 19343.71 517.64 o
8 7 2 11972.55 11870.02 434.56 o
9 7 2 6708.64 6697.52 359.23 o
10 7 2 1375.28 1802.96 244.90 o
11 7 2 1237.94 1044.20 244.90 o
12 7 2 17226.45 18563.11 676.72 o
13 7 2 108.50 878.87 256.90 o
0 8 2 540221.50 564611.06 2700.85 o
1 8 2 42.82 171.27 148.73 o
2 8 2 69095.92 68459.93 850.47 o
3 8 2 24675.64 25362.18 531.64 o
4 8 2 36232.55 35535.97 634.65 o
5 8 2 41712.99 38502.00 684.57 o
6 8 2 221999.36 208895.47 1642.76 o
7 8 2 18218.79 17489.04 506.99 o
8 8 2 79067.27 77084.59 1093.83 o
9 8 2 6812.85 6444.95 366.74 o
10 8 2 40504.83 41512.62 891.64 o
11 8 2 10375.32 11187.25 514.11 o
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