#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/38/2213849.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_2213849_Fobs
loop_
_publ_author_name
'Du, Jun'
'Jia, Mo'
'Li, Yi-Zhi'
_publ_section_title
;
 Iodido(1,4,7,10-tetraazacyclododecane)zinc(II) triiodide
;
_journal_coeditor_code           IM2013
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1629
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.894
_cell_angle_beta                 104.707
_cell_angle_gamma                91.295
_cell_length_a                   8.5958
_cell_length_b                   9.1204
_cell_length_c                   12.3423
_exptl_crystal_F_000             668.00
_reflns_d_resolution_high        0.8107
_[local]_cod_data_source_file    im2013Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 260606C_0m in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            346.84
_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 21717.79 22311.70 190.13 o
2 0 0 90952.05 86003.69 226.35 o
3 0 0 75650.09 71357.98 330.47 o
4 0 0 3408.65 2983.28 57.04 o
5 0 0 12679.17 14044.52 197.38 o
6 0 0 9041.92 8066.18 304.21 o
7 0 0 321.39 275.04 33.32 o
8 0 0 353.03 383.87 76.96 o
9 0 0 326.64 537.81 354.01 o
-10 1 0 1.90 60.66 349.48 o
-9 1 0 78.94 31.69 156.63 o
-8 1 0 0.10 72.43 180.17 o
-7 1 0 7.34 64.23 151.57 o
-6 1 0 175.67 355.44 47.53 o
-5 1 0 2.49 31.37 29.43 o
-4 1 0 689.91 851.65 78.32 o
-3 1 0 156.13 569.87 219.27 o
-2 1 0 1855.85 1946.25 55.62 o
-1 1 0 1109.02 1610.09 118.61 o
0 1 0 833.37 813.05 48.89 o
1 1 0 446.42 663.66 131.28 o
2 1 0 1034.45 1199.65 41.65 o
3 1 0 2467.56 2608.45 78.77 o
4 1 0 1026.24 861.03 42.55 o
5 1 0 4437.11 4694.48 300.59 o
6 1 0 13.87 333.19 267.09 o
7 1 0 1983.63 2029.00 348.58 o
8 1 0 676.82 993.22 223.63 o
-10 2 0 811.93 799.47 204.62 o
-9 2 0 98.12 214.58 57.95 o
-8 2 0 2412.05 2750.60 134.90 o
-7 2 0 1845.05 1978.46 138.30 o
-6 2 0 84.27 100.87 134.44 o
-5 2 0 481.31 624.33 201.29 o
-4 2 0 5374.30 4842.51 97.78 o
-3 2 0 13262.43 12938.68 233.97 o
-2 2 0 120.04 158.56 74.24 o
-1 2 0 18378.06 18121.60 249.89 o
0 2 0 21568.16 20187.47 980.55 o
1 2 0 5884.76 5570.00 191.04 o
2 2 0 9450.52 11773.79 287.01 o
3 2 0 18484.54 17904.23 156.63 o
4 2 0 2185.48 2323.25 178.36 o
5 2 0 633.42 715.26 13.58 o
6 2 0 3141.25 2679.98 47.08 o
7 2 0 1346.26 1130.84 67.90 o
8 2 0 59.44 90.54 360.35 o
9 2 0 300.38 345.86 105.03 o
-9 3 0 1029.61 1069.27 205.53 o
-8 3 0 352.53 635.59 206.43 o
-7 3 0 2487.67 2247.95 452.70 o
-6 3 0 7870.86 7849.80 223.63 o
-5 3 0 14.50 228.78 114.42 o
-4 3 0 20292.48 21719.83 188.59 o
-3 3 0 21292.27 20878.62 130.59 o
-2 3 0 3775.28 3532.97 291.91 o
-1 3 0 69609.13 64667.09 153.92 o
0 3 0 6907.61 6635.82 425.99 o
1 3 0 27655.14 26196.19 169.56 o
2 3 0 22454.70 22800.62 157.54 o
3 3 0 12.94 61.57 307.84 o
4 3 0 11088.25 10486.31 187.42 o
5 3 0 1640.17 1470.37 12.68 o
6 3 0 547.36 871.90 349.48 o
7 3 0 410.02 540.52 284.29 o
9 3 0 0.38 39.84 124.94 o
-9 4 0 46.04 28.97 164.78 o
-8 4 0 653.45 542.33 40.74 o
-7 4 0 1563.54 1646.01 336.81 o
-6 4 0 612.88 574.95 62.93 o
-5 4 0 199.95 164.13 222.50 o
-4 4 0 5555.08 4696.47 73.24 o
-3 4 0 10468.12 9766.33 156.68 o
-2 4 0 251.84 380.80 144.59 o
-1 4 0 23978.68 21800.20 432.78 o
0 4 0 10004.71 10520.15 528.75 o
1 4 0 2927.37 3087.71 122.93 o
2 4 0 13591.35 13672.60 318.25 o
3 4 0 508.00 521.47 51.17 o
4 4 0 1832.76 1744.70 9.05 o
5 4 0 527.35 650.98 126.76 o
6 4 0 243.61 630.16 349.48 o
7 4 0 169.46 254.42 229.07 o
8 4 0 334.17 338.62 220.92 o
9 4 0 351.48 487.10 183.80 o
-9 5 0 227.92 358.54 341.33 o
-8 5 0 96.78 70.62 113.17 o
-7 5 0 35.78 32.59 335.90 o
-6 5 0 52.51 91.72 130.80 o
-5 5 0 551.31 521.87 23.99 o
-4 5 0 756.55 932.41 239.02 o
-3 5 0 79.36 255.07 161.15 o
-2 5 0 2195.74 2522.80 79.69 o
-1 5 0 3974.21 4151.53 103.78 o
0 5 0 22.75 77.56 65.77 o
1 5 0 4230.70 4015.68 92.95 o
2 5 0 1974.21 2580.29 200.28 o
3 5 0 561.77 618.43 52.76 o
4 5 0 707.60 803.20 163.97 o
5 5 0 110.40 72.43 188.45 o
6 5 0 60.65 76.96 62.47 o
7 5 0 34.18 112.27 38.03 o
8 5 0 186.24 163.88 134.90 o
-8 6 0 33.28 210.05 179.27 o
-7 6 0 637.77 927.13 307.84 o
-6 6 0 7.41 30.78 25.35 o
-5 6 0 3074.46 3251.28 125.85 o
-4 6 0 581.73 616.58 25.35 o
-3 6 0 4541.84 4563.20 130.38 o
-2 6 0 8546.89 7599.80 209.28 o
-1 6 0 5.66 45.51 120.62 o
0 6 0 12323.63 11010.97 769.13 o
1 6 0 6135.37 5866.54 221.72 o
2 6 0 408.22 673.32 217.12 o
3 6 0 5464.65 5132.62 177.16 o
4 6 0 2384.50 2320.70 155.45 o
5 6 0 49.45 179.27 306.93 o
6 6 0 881.75 837.49 23.54 o
7 6 0 613.19 601.18 159.35 o
8 6 0 18.33 20.82 28.97 o
-8 7 0 139.90 117.70 115.89 o
-7 7 0 142.35 169.31 267.09 o
-6 7 0 3.73 1.81 99.59 o
-5 7 0 1506.98 1984.63 201.90 o
-4 7 0 1416.00 2021.75 185.61 o
-3 7 0 965.42 1919.44 358.54 o
-2 7 0 6882.68 6146.74 62.47 o
-1 7 0 621.37 598.50 91.45 o
0 7 0 6359.04 5522.86 347.67 o
1 7 0 6330.31 5881.37 207.79 o
2 7 0 543.50 602.20 127.21 o
3 7 0 5830.06 5555.30 115.05 o
4 7 0 762.65 766.28 120.11 o
5 7 0 1024.32 1166.15 147.58 o
6 7 0 1281.34 1431.43 95.07 o
7 7 0 1.70 68.81 146.67 o
-7 8 0 211.50 336.81 118.61 o
-6 8 0 260.69 344.96 110.46 o
-5 8 0 6.52 29.88 117.70 o
-4 8 0 337.46 488.01 182.89 o
-3 8 0 1481.39 1964.71 344.05 o
-2 8 0 353.34 474.43 122.23 o
-1 8 0 463.48 633.78 218.20 o
0 8 0 1629.92 1811.83 167.50 o
1 8 0 1248.38 1164.33 139.18 o
2 8 0 82.15 234.87 149.25 o
3 8 0 1407.87 1417.97 59.57 o
4 8 0 432.49 493.44 115.89 o
5 8 0 41.96 67.90 354.01 o
6 8 0 86.84 53.42 208.24 o
-6 9 0 243.95 266.19 2.72 o
-5 9 0 389.49 447.27 126.76 o
-4 9 0 63.27 356.73 199.19 o
-3 9 0 656.13 516.98 58.85 o
-2 9 0 30.01 28.97 138.53 o
-1 9 0 423.84 633.78 321.42 o
0 9 0 28.43 57.83 34.02 o
1 9 0 88.69 96.04 27.93 o
2 9 0 0.02 78.29 151.19 o
3 9 0 0.44 0.91 5.43 o
4 9 0 10.25 61.57 105.93 o
5 9 0 0.80 46.18 66.09 o
-5 10 0 121.17 333.19 349.48 o
-4 10 0 876.40 829.34 131.28 o
-3 10 0 2292.25 2420.13 335.90 o
-2 10 0 117.51 133.09 147.58 o
-1 10 0 2442.50 2022.66 75.15 o
0 10 0 2904.27 3056.62 225.44 o
1 10 0 31.10 57.79 98.78 o
2 10 0 2027.25 2045.29 123.13 o
3 10 0 566.33 524.22 333.19 o
4 10 0 62.34 65.19 100.50 o
-2 11 0 0.09 32.59 293.35 o
-1 11 0 5.60 2.72 130.38 o
-1 -11 1 3.50 88.73 278.86 o
0 -11 1 8.71 45.27 120.42 o
1 -11 1 2.39 6.34 42.55 o
2 -11 1 4.93 28.97 202.81 o
-4 -10 1 0.49 122.23 360.35 o
-3 -10 1 86.13 201.00 344.05 o
-2 -10 1 15.43 44.42 21.65 o
-1 -10 1 146.90 178.36 28.07 o
0 -10 1 261.44 478.96 231.78 o
1 -10 1 81.22 84.20 31.69 o
2 -10 1 1063.61 1485.76 163.88 o
3 -10 1 168.00 316.89 127.66 o
4 -10 1 823.81 914.45 217.30 o
-5 -9 1 29.17 27.16 340.43 o
-4 -9 1 18.04 56.13 108.65 o
-3 -9 1 30.61 57.97 58.39 o
-2 -9 1 12.11 17.78 74.27 o
-1 -9 1 61.55 126.66 250.32 o
0 -9 1 66.12 70.62 21.73 o
1 -9 1 100.17 339.52 218.20 o
2 -9 1 19.25 25.35 75.15 o
3 -9 1 405.88 514.27 105.03 o
4 -9 1 3.12 19.92 268.00 o
5 -9 1 183.00 214.58 11.77 o
6 -9 1 29.24 55.23 152.11 o
-7 -8 1 260.51 480.77 143.05 o
-6 -8 1 1050.54 1030.34 271.62 o
-5 -8 1 36.99 22.63 204.62 o
-4 -8 1 1387.54 1704.40 85.25 o
-3 -8 1 1598.36 1584.06 73.92 o
-2 -8 1 6.64 19.73 18.11 o
-1 -8 1 504.80 585.54 96.11 o
0 -8 1 789.35 1409.86 123.13 o
1 -8 1 1009.73 1021.29 113.17 o
2 -8 1 7.42 46.18 64.28 o
3 -8 1 1260.39 1330.03 91.45 o
4 -8 1 1261.86 1430.53 61.57 o
5 -8 1 31.05 230.88 188.32 o
6 -8 1 711.22 776.83 348.58 o
7 -8 1 432.06 699.87 203.71 o
-7 -7 1 2.04 10.86 306.02 o
-6 -7 1 391.28 433.69 68.81 o
-5 -7 1 36.89 29.35 19.26 o
-4 -7 1 1087.88 1169.93 21.65 o
-3 -7 1 288.89 559.92 228.72 o
-2 -7 1 2548.26 2696.04 119.60 o
-1 -7 1 3559.06 3642.69 191.49 o
0 -7 1 733.58 623.53 44.36 o
1 -7 1 8386.98 7180.71 16.30 o
2 -7 1 2328.85 2649.19 131.28 o
3 -7 1 3182.83 2688.12 3.62 o
4 -7 1 7074.08 6138.59 314.17 o
5 -7 1 158.39 124.94 145.77 o
6 -7 1 2430.72 2485.32 108.65 o
7 -7 1 1497.32 1614.32 66.09 o
8 -7 1 27.27 86.01 288.82 o
-8 -6 1 80.97 62.47 250.80 o
-7 -6 1 413.44 633.78 239.02 o
-6 -6 1 106.19 310.52 128.19 o
-5 -6 1 45.18 239.79 72.88 o
-4 -6 1 636.26 788.29 156.86 o
-3 -6 1 960.83 1046.07 193.30 o
-2 -6 1 405.63 493.51 64.41 o
-1 -6 1 409.16 426.25 105.03 o
0 -6 1 2835.82 2441.61 228.16 o
2 -6 1 162.68 239.93 128.57 o
3 -6 1 8076.67 6890.98 1.81 o
4 -6 1 6769.84 6718.05 200.09 o
5 -6 1 129.69 78.48 65.53 o
6 -6 1 4194.33 3476.82 531.02 o
7 -6 1 2244.46 2103.24 71.53 o
8 -6 1 93.10 446.36 325.04 o
-9 -5 1 148.62 134.90 210.05 o
-8 -5 1 608.73 641.93 76.05 o
-6 -5 1 278.75 493.44 322.32 o
-5 -5 1 1042.38 1835.24 253.51 o
-4 -5 1 3346.97 2754.22 43.46 o
-3 -5 1 1291.93 1345.42 31.69 o
-2 -5 1 1.49 115.39 213.91 o
-1 -5 1 1700.74 1983.62 127.74 o
0 -5 1 6965.28 6639.45 183.67 o
1 -5 1 1793.30 2275.98 116.87 o
2 -5 1 1697.57 1853.20 200.13 o
3 -5 1 7402.67 7083.52 99.42 o
4 -5 1 1772.35 1949.75 147.06 o
5 -5 1 1478.45 1746.89 156.18 o
6 -5 1 1669.35 2049.05 78.10 o
7 -5 1 92.94 215.48 137.62 o
8 -5 1 3.86 18.11 59.76 o
9 -5 1 76.12 64.28 282.48 o
-9 -4 1 208.46 466.28 177.46 o
-7 -4 1 5193.93 4530.61 25.35 o
-6 -4 1 263.46 326.85 325.94 o
-5 -4 1 11258.35 10544.26 120.42 o
-4 -4 1 11991.79 12348.71 116.80 o
-3 -4 1 1635.32 2074.26 106.84 o
-2 -4 1 19890.63 19967.63 307.84 o
-1 -4 1 3163.47 3783.66 258.94 o
0 -4 1 5824.89 5949.51 203.78 o
1 -4 1 4458.55 4428.03 97.49 o
2 -4 1 507.61 803.17 156.51 o
3 -4 1 1988.64 1986.18 70.21 o
4 -4 1 408.55 526.98 42.52 o
5 -4 1 2203.49 2582.14 169.95 o
6 -4 1 1.08 19.32 40.63 o
7 -4 1 1433.16 1473.73 93.51 o
8 -4 1 498.76 771.40 345.86 o
9 -4 1 49.59 98.69 51.61 o
-8 -3 1 536.12 671.80 105.03 o
-7 -3 1 887.47 754.20 288.82 o
-6 -3 1 709.15 525.13 98.69 o
-5 -3 1 260.53 514.27 223.63 o
-4 -3 1 4850.70 4191.08 352.20 o
-3 -3 1 7511.41 6603.97 190.13 o
-2 -3 1 1371.36 1780.01 207.34 o
-1 -3 1 14165.04 13723.11 186.51 o
0 -3 1 35595.49 32108.04 676.78 o
1 -3 1 6463.00 6171.11 113.46 o
2 -3 1 25674.92 23373.59 897.25 o
3 -3 1 45053.90 41322.71 321.87 o
4 -3 1 91.63 194.20 84.83 o
5 -3 1 18489.67 16860.47 419.65 o
6 -3 1 8755.63 8063.33 232.23 o
7 -3 1 451.00 698.91 133.99 o
8 -3 1 3436.73 3847.03 330.47 o
9 -3 1 461.76 487.10 258.94 o
-9 -2 1 86.07 105.93 16.30 o
-8 -2 1 11.43 9.05 279.77 o
-7 -2 1 712.66 1261.22 80.58 o
-6 -2 1 1060.28 1764.62 357.63 o
-5 -2 1 849.12 1119.98 324.13 o
-4 -2 1 2648.23 3384.38 248.08 o
-3 -2 1 7.72 19.01 312.36 o
-2 -2 1 888.78 1166.15 78.77 o
-1 -2 1 366.09 561.35 269.81 o
0 -2 1 167.46 335.00 170.21 o
1 -2 1 6177.01 6090.41 125.73 o
2 -2 1 243.18 547.77 200.03 o
3 -2 1 2563.18 2522.29 105.66 o
4 -2 1 4114.31 4613.89 67.78 o
5 -2 1 154.70 479.95 143.58 o
6 -2 1 1243.28 1356.51 79.56 o
7 -2 1 929.77 1409.65 141.78 o
8 -2 1 31.59 63.82 92.13 o
9 -2 1 65.72 342.24 256.23 o
-9 -1 1 1052.38 1308.30 57.04 o
-8 -1 1 8158.38 7235.94 50.70 o
-7 -1 1 1174.75 1083.76 56.13 o
-6 -1 1 7889.75 8594.94 360.35 o
-5 -1 1 12545.79 13008.75 99.59 o
-4 -1 1 38.78 38.03 74.24 o
-3 -1 1 10059.64 9266.74 2.72 o
-2 -1 1 4629.65 4412.91 214.58 o
-1 -1 1 2743.71 2883.69 309.65 o
0 -1 1 556.55 701.75 64.40 o
1 -1 1 896.05 1172.59 164.29 o
2 -1 1 889.11 1013.11 120.76 o
3 -1 1 2461.51 3117.36 111.80 o
4 -1 1 1369.61 1736.93 62.39 o
5 -1 1 578.43 827.97 164.83 o
6 -1 1 1659.23 2077.67 147.64 o
7 -1 1 189.04 188.71 88.54 o
8 -1 1 55.46 175.38 95.52 o
9 -1 1 213.92 443.64 253.51 o
-10 0 1 160.14 439.12 257.13 o
-9 0 1 5.78 78.77 90.54 o
-8 0 1 756.61 863.75 50.70 o
-7 0 1 395.34 638.36 146.40 o
-6 0 1 491.17 458.13 273.43 o
-5 0 1 563.15 1673.17 342.24 o
-4 0 1 563.71 515.17 95.97 o
-3 0 1 2163.06 2273.45 67.00 o
-2 0 1 6358.00 6428.32 298.78 o
-1 0 1 8636.34 8182.27 276.60 o
2 0 1 57749.36 53772.45 38.93 o
3 0 1 3058.44 2783.19 14.49 o
4 0 1 53060.51 49159.45 166.59 o
5 0 1 9828.97 9119.16 20.82 o
6 0 1 7212.63 7349.53 162.25 o
7 0 1 15096.32 15597.79 234.83 o
8 0 1 797.82 767.35 122.41 o
-10 1 1 66.24 236.31 287.92 o
-9 1 1 0.15 15.39 242.65 o
-8 1 1 558.57 836.59 121.32 o
-7 1 1 1610.55 1470.83 195.23 o
-6 1 1 45.42 266.17 82.23 o
-5 1 1 2075.88 1841.45 385.70 o
-4 1 1 951.96 803.92 69.72 o
-3 1 1 365.23 341.49 41.36 o
-2 1 1 0.27 7.84 51.95 o
-1 1 1 1343.51 1464.14 142.60 o
0 1 1 12286.63 12081.62 293.35 o
1 1 1 467.27 520.60 237.21 o
3 1 1 4941.42 5272.13 345.86 o
4 1 1 108.35 128.57 63.38 o
5 1 1 1889.67 2565.90 347.67 o
6 1 1 107.91 494.35 333.19 o
7 1 1 239.23 363.97 71.53 o
9 1 1 131.45 131.28 359.44 o
-10 2 1 1105.14 1545.51 172.03 o
-9 2 1 2899.30 3190.62 327.75 o
-8 2 1 94.73 341.33 261.66 o
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-5 2 1 3640.14 4632.60 205.14 o
-4 2 1 25582.12 23969.90 460.00 o
-3 2 1 4179.51 3602.06 170.24 o
-1 2 1 3854.62 3588.33 181.53 o
0 2 1 7653.95 7330.23 109.10 o
1 2 1 6042.89 5698.54 170.67 o
2 2 1 2563.12 2492.05 200.09 o
3 2 1 7718.06 8060.34 230.83 o
4 2 1 6046.98 6701.75 158.44 o
5 2 1 2.71 4.53 273.43 o
6 2 1 4377.10 4360.89 158.90 o
7 2 1 1504.66 1939.86 187.42 o
8 2 1 15.43 29.88 197.38 o
-10 3 1 0.33 29.88 102.31 o
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-4 3 1 2884.62 2892.05 236.19 o
-3 3 1 4818.44 4380.62 80.06 o
-1 3 1 836.11 1222.69 58.94 o
0 3 1 35270.99 31569.56 731.56 o
1 3 1 50562.84 46447.92 102.86 o
2 3 1 2413.94 2383.98 159.35 o
3 3 1 42887.10 39144.36 268.45 o
4 3 1 10039.53 9671.10 286.11 o
5 3 1 2341.37 3033.39 164.82 o
6 3 1 11641.67 10975.23 256.23 o
7 3 1 1578.12 2122.25 345.86 o
8 3 1 1450.92 2008.17 239.93 o
9 3 1 1030.35 899.06 99.59 o
-9 4 1 69.00 143.05 92.35 o
-8 4 1 239.81 519.70 291.54 o
-7 4 1 1439.73 1580.82 32.59 o
-6 4 1 610.97 566.97 171.83 o
-5 4 1 470.89 678.11 72.66 o
-4 4 1 4062.56 4359.09 153.64 o
-3 4 1 4403.75 4278.71 126.30 o
-2 4 1 122.64 159.67 14.46 o
-1 4 1 4905.15 4700.47 121.78 o
0 4 1 8903.34 8588.08 203.92 o
1 4 1 2766.15 2997.58 221.37 o
2 4 1 2797.59 2763.88 27.95 o
3 4 1 13913.88 13030.31 161.16 o
4 4 1 4306.53 4524.98 169.59 o
5 4 1 2792.44 3113.91 130.30 o
6 4 1 6672.14 5881.46 12.68 o
7 4 1 426.71 571.31 108.65 o
8 4 1 774.61 751.48 82.39 o
9 4 1 709.46 810.33 320.51 o
-9 5 1 1.88 7.24 25.35 o
-8 5 1 2301.82 2423.75 59.76 o
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-6 5 1 179.07 443.64 277.05 o
-5 5 1 2925.32 2853.93 96.88 o
-4 5 1 1770.42 2079.70 220.01 o
-3 5 1 909.19 1068.82 238.16 o
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