#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/69/2206928.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_2206928_Fobs
loop_
_publ_author_name
'Seewald, Oliver'
'Fl\"orke, Ulrich'
'Henkel, Gerald'
'Seshadri, Tarimala'
_publ_section_title
;
Di-\m-bromo-bis{bromo[N-(8-quinolyl)-o-phenylenediamine-\k^3^N,N',N'']manganese(II)}
;
_journal_coeditor_code CV6571
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m1948
_journal_page_last m1950
_journal_volume 61
_journal_year 2005
_space_group_IT_number 2
_symmetry_space_group_name_Hall '-P 1'
_symmetry_space_group_name_H-M 'P -1'
_cell_angle_alpha 103.055
_cell_angle_beta 110.397
_cell_angle_gamma 97.351
_cell_length_a 8.8833
_cell_length_b 9.8725
_cell_length_c 9.9162
_exptl_crystal_F_000 438.00
_reflns_d_resolution_high 0.7500
_[local]_cod_data_source_file cv6571Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' C30 H26 Br4 Mn2 N6 in P-1'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 200.21
_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 7674.51 8288.57 146.84 o
2 0 0 33.41 57.42 8.14 o
3 0 0 525.07 523.35 16.74 o
4 0 0 421.50 397.75 17.57 o
5 0 0 834.40 773.88 26.47 o
6 0 0 3689.55 3698.83 97.61 o
7 0 0 3712.62 3836.41 104.58 o
8 0 0 37.63 16.79 17.16 o
9 0 0 1653.54 1674.40 120.03 o
10 0 0 913.01 983.90 60.05 o
-10 1 0 45.70 42.57 21.02 o
-9 1 0 7.38 15.88 17.17 o
-8 1 0 410.29 434.72 34.13 o
-7 1 0 1399.92 1329.45 61.46 o
-6 1 0 1479.12 1485.06 41.71 o
-5 1 0 5231.03 5014.39 101.26 o
-4 1 0 9697.43 9666.43 178.86 o
-3 1 0 3293.35 3389.37 67.46 o
-2 1 0 289.16 291.26 11.04 o
-1 1 0 5315.08 5656.26 101.88 o
0 1 0 1523.70 1623.32 31.06 o
1 1 0 378.17 425.60 11.65 o
2 1 0 15536.73 16623.60 294.72 o
3 1 0 7321.94 7401.44 137.54 o
4 1 0 102.98 114.47 9.83 o
5 1 0 1180.51 1108.81 49.76 o
6 1 0 318.88 308.49 25.84 o
7 1 0 1163.06 1073.37 50.27 o
8 1 0 1417.26 1506.06 104.46 o
9 1 0 2147.96 2188.55 99.71 o
10 1 0 248.74 373.85 66.62 o
-11 2 0 599.23 584.68 61.89 o
-10 2 0 22.01 64.01 58.46 o
-9 2 0 664.04 667.52 43.83 o
-8 2 0 405.80 383.33 31.09 o
-7 2 0 215.58 219.41 19.38 o
-6 2 0 62.46 93.26 13.06 o
-5 2 0 3160.28 3241.74 70.66 o
-4 2 0 2150.71 2086.79 55.06 o
-3 2 0 2926.15 3076.58 62.78 o
-2 2 0 9928.92 10432.81 187.89 o
-1 2 0 2806.66 3109.31 59.94 o
0 2 0 509.85 523.58 18.09 o
1 2 0 3208.83 3406.48 65.87 o
2 2 0 279.22 288.55 12.86 o
3 2 0 49.50 43.40 6.65 o
4 2 0 1658.24 1618.15 49.48 o
5 2 0 2429.71 2281.46 66.93 o
6 2 0 465.46 449.17 33.27 o
7 2 0 374.71 374.77 31.89 o
8 2 0 184.93 179.97 25.19 o
9 2 0 202.20 211.02 39.92 o
10 2 0 85.58 123.44 31.62 o
-11 3 0 434.57 340.16 49.70 o
-10 3 0 13.98 39.95 26.40 o
-9 3 0 384.52 465.80 46.61 o
-8 3 0 41.23 41.97 16.00 o
-7 3 0 2049.83 2005.65 55.20 o
-6 3 0 774.15 783.15 31.23 o
-5 3 0 2608.82 2768.33 63.26 o
-4 3 0 1767.45 1676.55 49.93 o
-3 3 0 531.81 522.92 19.07 o
-2 3 0 35.83 30.71 6.13 o
-1 3 0 1682.86 1829.99 40.04 o
0 3 0 11510.61 12391.30 223.13 o
1 3 0 67.63 91.96 8.93 o
2 3 0 4687.76 4739.80 92.98 o
3 3 0 2305.23 2155.72 49.19 o
4 3 0 4.35 6.62 6.96 o
5 3 0 732.95 728.39 51.66 o
6 3 0 349.53 306.41 27.73 o
7 3 0 49.12 77.70 19.55 o
8 3 0 106.32 100.49 22.54 o
9 3 0 848.29 862.63 56.20 o
-11 4 0 1428.90 1331.24 89.92 o
-10 4 0 58.90 23.22 25.23 o
-9 4 0 920.33 930.44 67.45 o
-8 4 0 957.16 999.13 49.40 o
-7 4 0 101.00 108.86 15.28 o
-6 4 0 527.66 516.66 26.07 o
-5 4 0 3375.73 3294.33 73.06 o
-4 4 0 7787.47 7942.54 151.79 o
-3 4 0 28.89 32.07 7.48 o
-2 4 0 7230.82 7139.86 135.22 o
-1 4 0 5346.59 5142.10 99.93 o
0 4 0 73.12 76.08 8.80 o
1 4 0 178.90 172.77 16.46 o
2 4 0 2008.76 2069.17 48.49 o
3 4 0 91.10 106.32 12.36 o
4 4 0 4132.51 3942.11 100.88 o
5 4 0 6270.99 6436.51 245.72 o
6 4 0 1452.01 1308.49 55.48 o
7 4 0 197.51 144.97 23.63 o
8 4 0 101.58 150.55 25.14 o
9 4 0 3.20 49.84 25.74 o
-10 5 0 292.65 295.03 43.41 o
-9 5 0 3553.36 3565.80 133.12 o
-8 5 0 2515.28 2514.12 81.62 o
-7 5 0 5.48 7.89 14.78 o
-6 5 0 1588.30 1495.26 55.16 o
-5 5 0 752.61 757.82 29.42 o
-4 5 0 505.87 508.40 25.80 o
-3 5 0 5449.35 5603.33 111.80 o
-2 5 0 11146.90 11211.48 208.50 o
-1 5 0 111.91 116.35 14.31 o
0 5 0 7358.39 7607.17 145.75 o
1 5 0 7983.54 7995.21 153.35 o
2 5 0 5301.53 5486.78 111.05 o
3 5 0 0.21 3.47 8.45 o
4 5 0 412.79 415.71 29.84 o
5 5 0 263.80 320.92 29.34 o
6 5 0 912.26 914.17 51.23 o
7 5 0 3056.57 3013.63 95.42 o
8 5 0 1393.13 1518.64 73.93 o
-10 6 0 17.10 57.47 27.51 o
-9 6 0 155.14 194.35 29.55 o
-8 6 0 21.69 41.94 18.74 o
-7 6 0 2779.77 2623.94 82.04 o
-6 6 0 3020.35 2818.44 83.65 o
-5 6 0 22.68 16.97 13.73 o
-4 6 0 271.56 258.63 17.92 o
-3 6 0 1775.25 1663.51 78.10 o
-2 6 0 66.34 78.75 11.52 o
-1 6 0 1064.14 1032.58 32.31 o
0 6 0 4854.66 4695.93 97.91 o
1 6 0 2893.32 2939.19 67.94 o
2 6 0 547.58 574.22 32.18 o
3 6 0 2948.76 2950.85 70.78 o
4 6 0 1217.72 1049.35 49.05 o
5 6 0 63.49 54.37 18.31 o
6 6 0 41.99 19.53 18.76 o
7 6 0 350.97 338.55 35.67 o
8 6 0 4.60 4.67 25.05 o
-10 7 0 232.23 214.85 39.48 o
-9 7 0 24.35 45.62 22.11 o
-8 7 0 498.55 533.11 54.18 o
-7 7 0 73.57 82.17 27.75 o
-6 7 0 5.55 15.40 14.66 o
-5 7 0 1245.77 1174.09 51.03 o
-4 7 0 2789.40 2771.67 81.55 o
-3 7 0 397.21 401.95 23.73 o
-2 7 0 1029.52 1016.66 35.30 o
-1 7 0 984.37 960.17 34.91 o
0 7 0 260.75 261.22 19.83 o
1 7 0 209.46 210.30 25.90 o
2 7 0 31.76 34.90 12.48 o
3 7 0 6.03 7.80 14.07 o
4 7 0 20.44 34.27 16.28 o
5 7 0 1187.51 1232.11 60.19 o
6 7 0 273.74 315.31 36.07 o
7 7 0 116.64 86.99 29.40 o
-10 8 0 25.20 91.37 48.36 o
-9 8 0 245.53 300.73 50.22 o
-8 8 0 300.46 324.66 47.64 o
-7 8 0 687.86 734.80 56.33 o
-6 8 0 1053.60 1009.13 51.73 o
-5 8 0 6.56 17.75 16.49 o
-4 8 0 800.11 863.80 48.17 o
-3 8 0 369.59 377.56 25.30 o
-2 8 0 6.37 3.48 10.67 o
-1 8 0 43.25 70.47 13.62 o
0 8 0 1791.93 1728.76 50.17 o
1 8 0 1204.79 1193.34 42.43 o
2 8 0 5.48 18.61 12.31 o
3 8 0 1171.97 1177.63 56.21 o
4 8 0 462.85 477.66 38.80 o
5 8 0 1.53 16.71 21.93 o
6 8 0 0.64 -1.52 23.86 o
-9 9 0 73.91 19.75 34.78 o
-8 9 0 18.05 71.03 32.41 o
-7 9 0 4.58 21.32 41.41 o
-6 9 0 159.57 113.86 32.67 o
-5 9 0 773.67 841.99 83.13 o
-4 9 0 4103.62 3904.40 140.86 o
-3 9 0 2458.87 2112.12 90.55 o
-2 9 0 115.27 132.10 23.18 o
-1 9 0 1132.89 1119.47 54.62 o
0 9 0 181.23 212.33 57.79 o
1 9 0 260.97 277.80 23.81 o
2 9 0 1517.90 1589.21 67.74 o
3 9 0 1722.80 1751.95 70.94 o
4 9 0 79.33 63.61 22.19 o
5 9 0 945.80 1032.51 65.83 o
-8 10 0 2116.44 1993.85 115.60 o
-7 10 0 769.93 815.08 72.48 o
-6 10 0 24.77 -1.39 38.62 o
-5 10 0 34.29 11.34 28.04 o
-4 10 0 71.05 57.55 30.69 o
-3 10 0 64.90 49.54 24.34 o
-2 10 0 2198.13 2072.88 93.18 o
-1 10 0 1998.10 2080.94 74.86 o
0 10 0 324.76 319.64 46.14 o
1 10 0 864.56 817.23 51.26 o
2 10 0 732.30 762.30 67.92 o
3 10 0 137.12 145.17 42.47 o
4 10 0 313.51 329.19 54.28 o
-7 11 0 46.22 46.80 58.38 o
-6 11 0 891.41 802.98 73.59 o
-5 11 0 514.56 461.09 100.23 o
-4 11 0 0.63 -4.07 23.10 o
-3 11 0 52.96 69.91 28.75 o
-2 11 0 8.64 -29.51 29.51 o
-1 11 0 121.54 107.59 32.13 o
0 11 0 790.51 708.44 61.59 o
1 11 0 1968.64 2111.05 107.88 o
2 11 0 422.55 478.65 60.33 o
3 11 0 60.55 89.98 45.54 o
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-2 12 0 138.05 134.41 37.21 o
-1 12 0 253.23 196.06 41.10 o
0 12 0 4.05 -27.89 27.89 o
1 12 0 98.02 102.24 66.51 o
2 -13 1 17.08 -21.10 36.60 o
-2 -12 1 25.43 68.18 65.22 o
-1 -12 1 227.41 335.96 81.40 o
0 -12 1 9.16 -12.60 29.38 o
1 -12 1 27.12 19.70 28.90 o
2 -12 1 510.12 594.62 60.26 o
3 -12 1 1110.51 1141.77 143.89 o
4 -12 1 139.32 183.30 39.36 o
5 -12 1 1692.25 1775.25 153.34 o
6 -12 1 597.05 645.46 72.17 o
-3 -11 1 33.39 4.81 39.77 o
-2 -11 1 1071.53 1129.81 157.20 o
-1 -11 1 2459.67 2477.56 88.44 o
0 -11 1 277.27 294.19 68.73 o
1 -11 1 775.28 701.43 60.69 o
2 -11 1 441.60 423.10 55.92 o
3 -11 1 87.09 57.58 48.94 o
4 -11 1 655.72 720.58 64.39 o
5 -11 1 951.29 1051.70 82.25 o
6 -11 1 934.45 916.86 80.37 o
7 -11 1 164.13 140.97 45.60 o
-5 -10 1 1096.94 1208.95 84.93 o
-4 -10 1 96.90 111.58 30.97 o
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-1 -10 1 13.48 19.22 14.63 o
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1 -10 1 3313.71 3061.25 117.25 o
2 -10 1 930.72 891.60 187.71 o
3 -10 1 264.76 274.68 39.60 o
4 -10 1 684.51 611.20 57.26 o
5 -10 1 40.40 9.71 47.63 o
6 -10 1 31.06 9.37 32.96 o
7 -10 1 623.00 618.71 66.14 o
8 -10 1 1530.44 1499.68 99.98 o
-6 -9 1 646.57 635.38 61.80 o
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-4 -9 1 1041.17 994.92 76.74 o
-3 -9 1 2012.95 2048.10 73.64 o
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-1 -9 1 173.98 182.32 20.30 o
0 -9 1 49.03 41.96 14.98 o
1 -9 1 7.03 19.86 13.38 o
2 -9 1 4.22 -7.29 21.05 o
3 -9 1 1557.20 1616.88 79.35 o
4 -9 1 717.88 713.68 45.03 o
5 -9 1 377.83 342.46 33.24 o
6 -9 1 647.94 637.95 45.79 o
7 -9 1 23.14 27.59 18.87 o
8 -9 1 132.61 156.37 72.41 o
9 -9 1 0.30 17.49 35.88 o
-7 -8 1 25.29 -5.49 25.01 o
-6 -8 1 370.14 418.60 48.91 o
-5 -8 1 190.86 187.14 27.99 o
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-3 -8 1 802.19 865.83 39.34 o
-2 -8 1 133.79 136.44 18.11 o
-1 -8 1 682.54 730.83 41.99 o
0 -8 1 5.12 3.44 11.06 o
1 -8 1 3756.19 3833.20 87.99 o
2 -8 1 927.91 870.43 36.00 o
3 -8 1 321.60 338.39 29.43 o
4 -8 1 560.90 560.57 38.15 o
5 -8 1 598.19 576.06 40.39 o
6 -8 1 192.29 232.83 28.54 o
7 -8 1 261.77 264.47 31.42 o
8 -8 1 561.62 518.94 43.77 o
9 -8 1 99.00 115.89 41.82 o
-8 -7 1 14.26 36.29 30.47 o
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-6 -7 1 980.65 1023.97 65.08 o
-5 -7 1 594.32 715.64 45.83 o
-4 -7 1 1099.91 1189.55 83.77 o
-3 -7 1 6197.57 6202.31 130.48 o
-2 -7 1 2024.44 1912.19 53.13 o
-1 -7 1 1.73 16.40 10.10 o
0 -7 1 550.99 583.76 28.12 o
1 -7 1 519.02 482.91 25.23 o
2 -7 1 326.92 371.94 22.28 o
3 -7 1 6701.95 6541.71 156.96 o
4 -7 1 6514.31 6130.05 150.80 o
5 -7 1 43.98 36.26 17.19 o
6 -7 1 671.84 675.02 55.40 o
7 -7 1 346.66 319.13 31.68 o
8 -7 1 52.61 70.44 23.44 o
9 -7 1 218.83 212.07 34.43 o
10 -7 1 884.21 879.01 94.54 o
-8 -6 1 613.25 555.92 65.84 o
-7 -6 1 662.57 683.79 60.30 o
-6 -6 1 266.21 254.16 30.51 o
-5 -6 1 413.59 422.54 34.12 o
-4 -6 1 2250.35 2159.61 68.33 o
-3 -6 1 2033.11 1952.77 52.49 o
-2 -6 1 167.31 176.48 16.50 o
-1 -6 1 8355.17 8661.94 167.83 o
0 -6 1 4724.71 4492.92 94.37 o
1 -6 1 1287.15 1288.08 40.42 o
2 -6 1 105.61 113.13 12.49 o
3 -6 1 1288.01 1299.02 36.82 o
4 -6 1 368.68 324.77 37.01 o
5 -6 1 2682.83 2568.77 104.09 o
6 -6 1 6956.78 6914.93 169.21 o
7 -6 1 718.80 722.82 44.78 o
8 -6 1 54.29 54.52 21.16 o
9 -6 1 304.13 289.23 41.38 o
10 -6 1 3.13 21.18 24.79 o
-9 -5 1 795.38 881.25 73.73 o
-8 -5 1 2741.17 2837.94 117.56 o
-7 -5 1 1751.34 1731.04 66.76 o
-6 -5 1 288.36 282.60 28.77 o
-5 -5 1 1837.39 1785.48 61.16 o
-4 -5 1 1265.12 1272.65 38.53 o
-3 -5 1 4.14 17.27 8.75 o
-2 -5 1 2953.11 2943.35 66.08 o
-1 -5 1 5421.85 5526.91 110.41 o
0 -5 1 104.87 148.63 19.56 o
1 -5 1 7008.35 6923.06 133.52 o
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3 -5 1 1187.79 1228.01 33.14 o
4 -5 1 3.45 -0.50 9.70 o
5 -5 1 286.01 305.65 25.71 o
6 -5 1 426.69 450.28 31.87 o
7 -5 1 459.91 500.23 35.87 o
8 -5 1 1853.37 1983.29 70.82 o
9 -5 1 1153.84 1151.03 76.42 o
10 -5 1 26.46 8.76 24.25 o
-9 -4 1 127.31 152.70 31.60 o
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-7 -4 1 41.68 42.07 17.38 o
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2 -4 1 1271.16 1257.85 31.29 o
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4 -4 1 5724.32 5731.14 113.21 o
5 -4 1 23.22 26.02 9.25 o
6 -4 1 496.33 487.54 25.49 o
7 -4 1 6.77 28.98 14.85 o
8 -4 1 419.93 406.75 42.83 o
9 -4 1 16.61 12.70 22.08 o
10 -4 1 144.09 182.02 57.35 o
-10 -3 1 501.32 578.06 58.61 o
-9 -3 1 4.31 12.68 19.69 o
-8 -3 1 1026.65 1086.41 73.78 o
-7 -3 1 1771.54 1812.64 99.69 o
-6 -3 1 20.62 25.53 16.81 o
-5 -3 1 2009.99 1969.67 72.82 o
-4 -3 1 0.99 2.46 6.91 o
-3 -3 1 293.31 296.76 15.67 o
-2 -3 1 27.01 36.20 10.69 o
-1 -3 1 8054.68 8289.05 152.71 o
0 -3 1 2313.88 2476.44 51.38 o
1 -3 1 3858.27 3955.44 76.94 o
2 -3 1 4121.59 4150.12 95.55 o
3 -3 1 1090.64 1187.79 30.38 o
4 -3 1 200.74 163.90 12.57 o
5 -3 1 224.91 277.57 17.93 o
6 -3 1 654.91 682.93 42.14 o
7 -3 1 1.70 3.73 13.81 o
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9 -3 1 1270.43 1162.90 75.98 o
10 -3 1 11.97 12.09 59.30 o
-10 -2 1 17.09 55.00 26.60 o
-9 -2 1 9.99 2.37 17.49 o
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-7 -2 1 440.86 473.44 33.40 o
-6 -2 1 3403.44 3231.14 88.29 o
-5 -2 1 9837.75 9857.25 186.24 o
-4 -2 1 1849.29 1897.87 44.63 o
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-1 -2 1 1747.42 1850.99 38.64 o
0 -2 1 2931.73 3049.74 58.65 o
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2 -2 1 6807.08 6938.40 127.91 o
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5 -2 1 4807.03 4737.76 97.87 o
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7 -2 1 19.27 11.99 13.64 o
8 -2 1 413.31 426.57 33.76 o
9 -2 1 39.73 72.73 26.27 o
10 -2 1 1676.85 1811.91 196.91 o
-10 -1 1 1667.47 1687.23 102.80 o
-9 -1 1 1797.13 1856.92 77.34 o
-8 -1 1 264.78 276.65 32.35 o
-7 -1 1 74.10 97.12 18.68 o
-6 -1 1 11.84 18.36 8.70 o
-5 -1 1 86.35 84.57 10.25 o
-4 -1 1 5488.30 5606.50 108.50 o
-3 -1 1 22373.44 23368.70 413.32 o
-2 -1 1 7585.30 7854.68 142.21 o
-1 -1 1 557.18 564.43 13.94 o
0 -1 1 254.99 270.52 30.95 o
1 -1 1 1947.41 2045.05 40.24 o
2 -1 1 708.07 674.02 18.61 o
3 -1 1 4781.87 4553.73 88.51 o
4 -1 1 11248.78 11812.38 217.32 o
5 -1 1 68.48 56.29 10.66 o
6 -1 1 3555.99 3457.36 93.57 o
7 -1 1 3845.86 3613.96 198.23 o
8 -1 1 1411.78 1446.62 73.91 o
9 -1 1 30.58 39.95 17.75 o
10 -1 1 92.96 110.71 32.92 o
-11 0 1 136.33 172.61 38.32 o
-10 0 1 975.44 1024.29 69.97 o
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-8 0 1 3530.48 3545.54 100.51 o
-7 0 1 9876.04 9842.36 223.15 o
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-5 0 1 10.30 0.93 6.65 o
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0 0 1 11421.81 12507.70 219.86 o
1 0 1 105.45 108.83 6.97 o
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-4 1 12 54.66 33.51 30.22 o
-3 1 12 909.57 1039.62 81.97 o
-2 1 12 914.48 992.05 110.89 o
-6 2 12 78.28 75.72 37.79 o
-5 2 12 73.11 28.94 74.23 o
-4 2 12 424.89 486.65 60.60 o
-3 2 12 681.44 722.24 140.89 o
-4 -5 13 94.51 81.79 44.25 o
-3 -5 13 279.30 308.56 57.53 o
-5 -4 13 44.18 46.33 46.24 o
-4 -4 13 1164.57 1216.50 89.42 o
-3 -4 13 831.33 745.11 108.75 o
-5 -3 13 2.81 83.03 34.37 o
-4 -3 13 196.63 194.72 44.76 o
-3 -3 13 64.13 85.64 35.14 o
-6 -2 13 156.00 244.76 63.30 o
-5 -2 13 97.61 149.77 43.38 o
-4 -2 13 59.88 111.07 38.08 o
-3 -2 13 370.83 415.41 63.85 o
-5 -1 13 12.58 36.08 35.06 o
-4 -1 13 125.49 101.70 55.04 o