#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/72/2017239.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_2017239_Fobs
loop_
_publ_author_name
'Al-Far, Rawhi H.'
'Haddad, Salim F.'
'Ali, Basem Fares'
_publ_section_title
;
 Three-dimensional framework structures: isomorphous
 bis(2,6-diamino-3,5-dibromopyridinium) tetrabromidometallate(II) salts
 with Cd^II^ and Mn^II^
;
_journal_coeditor_code           GA3128
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m321
_journal_page_last               m324
_journal_volume                  65
_journal_year                    2009
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                72.757
_cell_angle_beta                 86.692
_cell_angle_gamma                66.159
_cell_length_a                   8.8776
_cell_length_b                   10.7048
_cell_length_c                   13.9620
_exptl_crystal_F_000             838.00
_reflns_d_resolution_high        0.8331
_[local]_cod_data_source_file    ga3128IIsup3.hkl
_[local]_cod_data_source_block   II
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' bt528 in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            382.22
_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'
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 0 0 1087.83 1197.78 35.45 o
2 0 0 3351.81 3364.58 114.92 o
3 0 0 23094.28 23697.09 989.13 o
4 0 0 6520.30 6116.18 261.00 o
5 0 0 5369.56 4940.29 177.25 o
6 0 0 236.01 239.58 25.15 o
7 0 0 22.97 28.22 23.04 o
8 0 0 93.62 91.74 30.08 o
9 0 0 14.01 28.47 50.00 o
-9 1 0 36.13 67.75 44.53 o
-8 1 0 39.92 42.42 29.93 o
-7 1 0 543.90 443.94 36.88 o
-6 1 0 1084.97 1014.55 61.82 o
-5 1 0 1032.28 1002.72 106.51 o
-4 1 0 2239.75 2283.84 104.19 o
-3 1 0 4197.97 4567.81 196.48 o
-2 1 0 14645.49 16200.25 676.23 o
-1 1 0 1.02 8.31 5.63 o
0 1 0 10.22 25.59 4.02 o
1 1 0 5342.17 5929.57 201.50 o
2 1 0 415.84 376.68 16.35 o
3 1 0 43029.36 46064.17 1562.84 o
4 1 0 15159.28 16575.40 485.00 o
5 1 0 3276.38 3330.56 141.25 o
6 1 0 9754.84 9678.37 339.04 o
7 1 0 66.31 79.44 24.45 o
8 1 0 254.20 244.24 41.75 o
9 1 0 10.18 7.71 46.11 o
10 1 0 2.09 -21.61 59.50 o
-8 2 0 226.55 261.66 39.35 o
-7 2 0 470.56 525.42 59.08 o
-6 2 0 87.59 86.43 40.57 o
-5 2 0 1266.65 1170.46 184.94 o
-4 2 0 657.51 622.90 29.28 o
-3 2 0 5137.35 4700.30 161.32 o
-2 2 0 1887.41 1807.53 64.34 o
-1 2 0 35072.74 36667.23 1452.41 o
0 2 0 126.35 164.77 10.47 o
1 2 0 2409.67 2603.93 77.16 o
2 2 0 7728.70 7949.28 270.77 o
3 2 0 2239.95 2216.18 68.54 o
4 2 0 8130.59 8867.22 262.14 o
5 2 0 753.04 777.41 39.17 o
6 2 0 3.30 -16.17 21.10 o
7 2 0 4311.49 4115.91 171.43 o
8 2 0 2808.81 2707.27 139.35 o
9 2 0 466.07 434.43 53.60 o
10 2 0 570.96 482.00 60.50 o
-8 3 0 28.87 75.10 39.32 o
-7 3 0 112.61 80.00 35.05 o
-6 3 0 286.02 333.20 40.45 o
-5 3 0 57.70 77.04 66.43 o
-4 3 0 3982.87 3806.93 133.74 o
-3 3 0 767.63 727.75 32.36 o
-2 3 0 23517.49 24704.95 981.56 o
-1 3 0 5099.16 5250.73 155.48 o
0 3 0 1700.89 1575.14 49.02 o
1 3 0 44538.06 47668.96 1379.21 o
2 3 0 1110.23 1164.75 37.30 o
3 3 0 1524.61 1589.86 60.03 o
4 3 0 4944.65 5294.89 185.49 o
5 3 0 9917.55 9991.89 294.27 o
6 3 0 1194.25 1168.86 75.03 o
7 3 0 1031.69 960.85 52.96 o
8 3 0 2304.09 2534.10 118.69 o
9 3 0 26.41 25.29 54.30 o
10 3 0 136.54 127.69 46.67 o
-7 4 0 192.39 212.66 42.31 o
-6 4 0 62.55 51.73 31.35 o
-5 4 0 478.71 551.15 47.68 o
-4 4 0 502.83 549.44 44.33 o
-3 4 0 4083.40 4045.09 165.06 o
-2 4 0 3538.71 3505.22 122.81 o
-1 4 0 7101.02 7421.59 219.15 o
0 4 0 1746.04 1600.20 51.10 o
1 4 0 3261.55 3509.92 105.03 o
2 4 0 267.13 255.22 11.60 o
3 4 0 537.55 549.98 21.90 o
4 4 0 174.80 148.78 15.87 o
5 4 0 1335.47 1365.33 57.59 o
6 4 0 2934.60 2792.03 214.78 o
7 4 0 2396.30 2459.75 100.18 o
8 4 0 3412.56 3449.44 246.30 o
9 4 0 271.29 242.67 44.69 o
10 4 0 251.53 241.41 49.34 o
-7 5 0 121.80 77.53 41.11 o
-6 5 0 7.98 32.69 34.89 o
-5 5 0 723.16 734.70 58.72 o
-4 5 0 2698.31 2485.71 121.33 o
-3 5 0 1590.70 1587.58 133.27 o
-2 5 0 602.69 552.42 30.71 o
-1 5 0 652.74 649.73 27.76 o
0 5 0 6015.29 6168.88 183.06 o
1 5 0 494.98 476.85 21.39 o
2 5 0 728.76 709.51 32.44 o
3 5 0 2705.82 2669.07 82.51 o
4 5 0 28722.66 28391.69 825.48 o
5 5 0 0.48 9.25 14.61 o
6 5 0 370.32 352.66 28.49 o
7 5 0 4196.46 4452.70 199.36 o
8 5 0 2570.67 2780.39 113.45 o
9 5 0 146.27 151.73 34.76 o
10 5 0 16.77 38.24 43.13 o
-6 6 0 659.57 666.82 90.70 o
-5 6 0 46.76 192.36 56.72 o
-4 6 0 867.16 819.84 57.46 o
-3 6 0 4674.59 4749.01 213.29 o
-2 6 0 2097.86 2150.69 82.10 o
-1 6 0 5273.90 5405.70 163.64 o
0 6 0 599.26 657.23 29.29 o
1 6 0 5863.37 5970.19 178.47 o
2 6 0 2.15 15.25 9.65 o
3 6 0 309.20 317.13 18.04 o
4 6 0 3394.74 3303.91 101.83 o
5 6 0 2711.26 2688.60 101.87 o
6 6 0 3613.19 3332.75 187.66 o
7 6 0 3112.95 3034.24 117.91 o
8 6 0 51.69 64.43 26.65 o
9 6 0 1872.08 1962.42 127.43 o
10 6 0 1005.62 1013.73 71.64 o
-5 7 0 137.66 143.13 62.27 o
-4 7 0 570.93 497.62 73.64 o
-3 7 0 1191.99 1122.00 99.02 o
-2 7 0 737.35 698.16 72.81 o
-1 7 0 241.00 248.75 22.68 o
0 7 0 2237.24 2222.44 73.75 o
1 7 0 281.72 314.10 20.27 o
2 7 0 7.56 -3.52 11.45 o
3 7 0 2425.96 2311.55 74.47 o
4 7 0 5502.30 5283.91 136.92 o
5 7 0 449.59 398.92 28.96 o
6 7 0 267.77 362.63 48.19 o
7 7 0 636.86 577.08 41.05 o
8 7 0 1828.99 1626.23 77.14 o
9 7 0 0.86 -13.66 30.30 o
10 7 0 455.17 487.13 48.33 o
-4 8 0 5.87 -4.44 53.81 o
-3 8 0 1223.37 1447.78 122.32 o
-2 8 0 87.26 107.21 45.35 o
-1 8 0 5.17 -20.00 20.00 o
0 8 0 1389.10 1400.53 61.10 o
1 8 0 778.52 691.32 39.82 o
2 8 0 760.18 700.46 40.75 o
3 8 0 115.97 94.12 26.20 o
4 8 0 486.83 490.28 27.01 o
5 8 0 3762.55 3145.40 411.28 o
6 8 0 6.76 10.88 19.40 o
7 8 0 441.29 515.97 39.27 o
8 8 0 193.02 286.57 58.29 o
9 8 0 32.41 14.40 41.82 o
10 8 0 103.97 79.86 37.26 o
-3 9 0 70.69 130.23 58.94 o
-2 9 0 364.26 334.24 65.18 o
-1 9 0 639.68 689.42 79.88 o
0 9 0 660.83 831.23 56.67 o
1 9 0 105.65 156.79 25.22 o
2 9 0 79.25 114.69 26.87 o
3 9 0 730.96 699.18 41.20 o
4 9 0 1176.24 1113.97 52.76 o
5 9 0 1372.27 1372.63 62.25 o
6 9 0 0.37 11.97 12.08 o
7 9 0 73.54 62.07 19.10 o
8 9 0 21.97 68.08 38.63 o
9 9 0 66.07 52.04 31.95 o
-2 10 0 224.32 164.35 63.52 o
-1 10 0 442.79 423.42 71.98 o
0 10 0 260.87 324.96 34.93 o
1 10 0 1335.63 1237.18 60.64 o
2 10 0 95.47 111.89 26.46 o
3 10 0 874.03 838.59 57.65 o
4 10 0 246.18 277.70 49.03 o
5 10 0 378.16 386.37 42.92 o
6 10 0 77.22 86.13 32.43 o
7 10 0 79.87 39.57 34.53 o
8 10 0 20.45 -34.80 36.45 o
9 10 0 19.26 38.72 24.71 o
0 11 0 11.12 8.55 34.99 o
1 11 0 352.55 407.55 39.26 o
2 11 0 411.65 522.15 41.31 o
3 11 0 798.47 810.73 50.50 o
4 11 0 12.43 -9.13 47.92 o
5 11 0 1105.00 938.57 67.83 o
6 11 0 10.68 -27.98 31.70 o
7 11 0 343.40 403.27 52.24 o
8 11 0 101.87 122.97 43.39 o
3 12 0 265.27 308.98 47.02 o
4 12 0 52.87 68.69 39.31 o
5 12 0 224.30 193.48 43.14 o
6 12 0 114.91 107.75 42.15 o
-4 -12 1 258.91 346.00 49.11 o
-7 -11 1 0.11 -19.83 35.99 o
-6 -11 1 62.00 95.35 37.45 o
-5 -11 1 13.02 10.28 31.36 o
-4 -11 1 42.87 38.90 32.84 o
-3 -11 1 374.91 480.25 49.27 o
-2 -11 1 67.07 27.04 28.18 o
-1 -11 1 72.12 100.58 43.76 o
-8 -10 1 945.99 1012.85 60.55 o
-7 -10 1 123.16 162.20 39.25 o
-6 -10 1 390.62 444.71 48.27 o
-5 -10 1 7.11 54.97 30.65 o
-4 -10 1 48.97 36.54 30.09 o
-3 -10 1 876.12 846.21 48.83 o
-2 -10 1 104.81 108.61 26.65 o
-1 -10 1 896.53 821.89 49.63 o
0 -10 1 244.11 218.86 40.95 o
1 -10 1 185.89 234.25 65.46 o
-9 -9 1 76.31 46.50 36.87 o
-8 -9 1 928.87 886.49 44.47 o
-7 -9 1 1216.29 1233.01 50.29 o
-6 -9 1 98.31 136.26 20.12 o
-5 -9 1 874.40 891.74 47.32 o
-4 -9 1 755.80 675.41 135.36 o
-3 -9 1 3326.36 3214.29 119.44 o
-2 -9 1 1821.32 1876.04 86.59 o
-1 -9 1 7.08 12.08 21.42 o
0 -9 1 2367.27 2425.51 96.03 o
1 -9 1 649.28 561.41 76.14 o
2 -9 1 5.63 17.20 44.80 o
3 -9 1 0.48 6.80 53.12 o
-10 -8 1 176.42 207.29 40.93 o
-9 -8 1 1063.61 1201.85 69.43 o
-8 -8 1 424.52 305.88 35.57 o
-7 -8 1 130.29 161.87 30.80 o
-6 -8 1 2968.84 3069.86 95.25 o
-5 -8 1 2270.57 2172.33 70.25 o
-4 -8 1 2504.43 2337.17 77.82 o
-3 -8 1 924.77 911.20 38.63 o
-2 -8 1 1947.83 1906.90 80.43 o
-1 -8 1 766.47 730.30 57.62 o
0 -8 1 19.57 16.91 20.23 o
1 -8 1 199.73 262.52 34.27 o
2 -8 1 9.94 23.30 45.07 o
3 -8 1 357.40 290.69 66.85 o
4 -8 1 3.63 27.74 58.67 o
-10 -7 1 86.85 53.77 36.89 o
-9 -7 1 333.38 382.20 41.29 o
-8 -7 1 1039.68 1099.51 60.86 o
-7 -7 1 4.84 28.40 27.14 o
-6 -7 1 2461.92 2290.88 91.87 o
-5 -7 1 426.92 443.72 27.97 o
-4 -7 1 569.17 551.62 33.57 o
-3 -7 1 26826.45 26268.43 765.48 o
-2 -7 1 455.33 371.34 22.37 o
-1 -7 1 2539.49 2605.57 83.83 o
0 -7 1 450.19 498.43 28.25 o
1 -7 1 5914.99 5973.90 181.88 o
2 -7 1 794.24 806.18 78.91 o
3 -7 1 94.62 43.41 46.32 o
4 -7 1 48.97 47.29 51.18 o
5 -7 1 0.68 48.96 59.91 o
-10 -6 1 10.67 5.72 35.74 o
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-8 -6 1 80.32 97.95 29.02 o
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-6 -6 1 2158.26 2030.91 83.23 o
-5 -6 1 1747.07 1688.41 69.01 o
-4 -6 1 4782.47 4568.82 119.30 o
-3 -6 1 579.19 566.43 31.19 o
-2 -6 1 5369.22 5192.03 156.33 o
-1 -6 1 5420.01 5423.64 163.06 o
0 -6 1 5505.19 5357.84 161.81 o
1 -6 1 1949.70 2021.83 67.93 o
2 -6 1 915.97 897.29 76.92 o
3 -6 1 68.49 97.44 28.93 o
4 -6 1 297.33 254.60 39.01 o
5 -6 1 657.30 688.56 109.29 o
6 -6 1 65.12 40.08 60.05 o
-10 -5 1 97.16 21.66 40.23 o
-9 -5 1 67.77 58.85 32.42 o
-8 -5 1 190.58 144.13 29.93 o
-7 -5 1 19.11 16.36 22.28 o
-6 -5 1 319.24 374.23 49.27 o
-5 -5 1 144.44 154.71 19.71 o
-4 -5 1 2427.06 2347.46 74.69 o
-3 -5 1 2202.40 2048.82 55.69 o
-2 -5 1 1677.19 1418.34 97.53 o
-1 -5 1 707.95 712.75 28.22 o
0 -5 1 5751.61 5714.10 170.32 o
1 -5 1 96.54 68.45 12.83 o
2 -5 1 223.43 191.32 22.80 o
3 -5 1 175.52 187.21 30.94 o
4 -5 1 1936.33 1931.27 109.91 o
5 -5 1 620.66 664.17 92.09 o
6 -5 1 0.28 -21.49 36.17 o
-10 -4 1 233.82 122.65 47.57 o
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-8 -4 1 76.22 74.71 28.77 o
-7 -4 1 1205.23 1260.40 75.32 o
-6 -4 1 57.47 80.24 21.15 o
-5 -4 1 8504.15 8528.48 296.40 o
-4 -4 1 612.93 473.87 36.62 o
-3 -4 1 33.50 61.55 9.33 o
-2 -4 1 12549.92 12721.41 421.43 o
-1 -4 1 2441.37 2359.65 72.83 o
0 -4 1 1463.74 1441.62 47.39 o
1 -4 1 274.86 293.48 17.01 o
2 -4 1 481.35 460.17 25.91 o
3 -4 1 5936.51 5858.09 202.13 o
4 -4 1 8396.21 7939.32 345.12 o
5 -4 1 1386.70 1341.81 78.89 o
6 -4 1 151.35 115.10 50.62 o
7 -4 1 462.69 523.06 58.73 o
-10 -3 1 4.16 -35.42 61.65 o
-9 -3 1 1828.02 2048.71 115.31 o
-8 -3 1 592.58 621.95 56.50 o
-7 -3 1 1627.83 1505.86 71.48 o
-6 -3 1 14548.14 13839.70 826.73 o
-5 -3 1 4484.81 4576.54 164.27 o
-4 -3 1 3278.71 3484.76 125.22 o
-3 -3 1 7120.50 7481.86 257.29 o
-2 -3 1 14393.58 15461.63 386.65 o
0 -3 1 424.52 439.16 21.64 o
1 -3 1 322.26 331.81 19.07 o
2 -3 1 9241.85 9586.58 323.61 o
3 -3 1 3598.21 3634.45 127.63 o
4 -3 1 1362.13 1208.09 67.95 o
5 -3 1 1597.37 1623.07 87.06 o
6 -3 1 671.84 758.59 58.82 o
7 -3 1 1223.30 968.99 71.66 o
8 -3 1 1.34 10.81 40.62 o
-10 -2 1 332.83 380.71 79.82 o
-9 -2 1 2.64 19.45 37.14 o
-8 -2 1 2278.21 2074.22 155.19 o
-7 -2 1 615.63 493.54 45.59 o
-6 -2 1 136.51 172.12 18.83 o
-4 -2 1 17416.40 18449.03 537.12 o
-3 -2 1 14124.93 15733.29 534.44 o
-2 -2 1 3275.53 3295.91 98.30 o
-1 -2 1 4237.07 4641.20 136.56 o
0 -2 1 1164.59 1224.91 44.39 o
1 -2 1 34901.73 37107.25 1235.75 o
2 -2 1 2434.62 2546.42 89.36 o
3 -2 1 910.11 927.49 60.26 o
4 -2 1 1773.67 1754.14 86.70 o
5 -2 1 11328.07 10861.48 471.54 o
6 -2 1 618.14 553.02 47.85 o
7 -2 1 54.88 28.15 45.28 o
8 -2 1 3043.83 3086.64 127.87 o
-10 -1 1 9.58 29.41 44.25 o
-9 -1 1 172.59 214.41 45.22 o
-8 -1 1 2323.82 2284.94 122.09 o
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-6 -1 1 4529.96 4181.73 152.69 o
-5 -1 1 8140.66 7507.18 223.88 o
-4 -1 1 22871.85 22924.67 780.31 o
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-2 -1 1 20940.44 23648.00 610.01 o
-1 -1 1 120.91 105.62 7.59 o
0 -1 1 3116.45 3482.69 108.11 o
1 -1 1 5420.96 6112.32 205.99 o
2 -1 1 15719.49 16452.46 688.96 o
3 -1 1 19630.07 20050.86 840.98 o
4 -1 1 9.30 25.43 16.72 o
5 -1 1 619.53 613.59 44.91 o
6 -1 1 3284.80 2923.69 507.39 o
7 -1 1 2.28 37.53 24.85 o
8 -1 1 923.52 998.91 60.89 o
9 -1 1 2.31 -0.62 41.18 o
-9 0 1 665.72 690.67 93.13 o
-8 0 1 2120.94 2086.85 115.14 o
-7 0 1 1116.94 1157.62 57.55 o
-6 0 1 674.30 714.72 40.87 o
-5 0 1 21865.38 21591.09 739.31 o
-4 0 1 226.17 267.04 23.02 o
-3 0 1 1.98 -0.20 8.31 o
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-1 0 1 2717.48 3363.77 209.56 o
0 0 1 21.04 0.00 7.28 o
2 0 1 18185.56 18794.33 627.49 o
3 0 1 1.01 3.56 9.35 o
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6 0 1 181.00 162.43 29.87 o
7 0 1 492.57 577.34 41.16 o
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-4 1 1 156.52 203.55 20.21 o
-3 1 1 515.80 430.05 26.39 o
-2 1 1 8479.27 9279.92 388.75 o
1 1 1 2373.68 2639.51 78.01 o
2 1 1 15044.30 15068.35 438.30 o
3 1 1 2144.34 2450.60 76.33 o
4 1 1 769.63 770.56 32.18 o
5 1 1 5.98 18.21 13.92 o
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7 1 1 548.17 579.12 41.13 o
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-3 2 1 22940.42 23849.05 796.67 o
-2 2 1 9426.82 10208.69 341.68 o
0 2 1 7367.27 7932.81 208.71 o
1 2 1 13455.67 15171.73 439.33 o
2 2 1 47670.10 50188.47 1452.13 o
3 2 1 3669.58 3918.47 117.58 o
4 2 1 779.58 645.03 33.10 o
5 2 1 9843.19 9872.59 292.34 o
6 2 1 1232.35 1267.98 50.22 o
7 2 1 4711.39 5012.28 250.38 o
8 2 1 271.77 243.38 43.14 o
9 2 1 31.99 -2.90 36.33 o
10 2 1 229.62 139.56 50.83 o
-8 3 1 4.58 95.31 82.52 o
-7 3 1 1027.19 869.02 63.21 o
-6 3 1 495.70 453.59 42.16 o
-5 3 1 942.05 829.92 52.90 o
-4 3 1 2518.22 2425.05 88.55 o
-3 3 1 5.93 10.51 10.51 o
-2 3 1 133.23 124.87 11.59 o
-1 3 1 693.26 639.41 24.94 o
0 3 1 55046.84 58579.77 1693.93 o
1 3 1 10248.58 11574.30 290.12 o
2 3 1 2730.12 2884.19 86.44 o
3 3 1 23967.15 24569.84 713.03 o
4 3 1 1303.03 1407.02 46.47 o
5 3 1 3404.86 3272.49 102.14 o
6 3 1 528.27 468.61 78.59 o
7 3 1 14.71 25.76 20.29 o
8 3 1 2545.16 2503.49 131.08 o
9 3 1 535.51 549.41 95.35 o
10 3 1 298.53 342.29 55.40 o
-7 4 1 303.88 296.54 44.56 o
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-5 4 1 148.46 135.53 28.98 o
-4 4 1 191.02 198.09 18.79 o
-3 4 1 602.86 588.46 36.01 o
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