#------------------------------------------------------------------------------
#$Date: 2016-04-03 01:16:27 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181024 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/04/2210447.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_2210447_Fobs
loop_
_publ_author_name
'Li, Cheng-Juan'
'Wang, Hui'
'Dou, Jian-Min'
'Li, Da-Cheng'
'Wang, Da-Qi'
_publ_section_title
;
 Diisothiocyanato[3,6,14,17-tetraoxa-23,24-diazatricyclo[17.3.1.1^8.12^]tetracosa-1(23),8,10,12(24),19,21-hexaene]cadmium(II)
;
_journal_coeditor_code           XU2106
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2136
_journal_page_last               m2137
_journal_volume                  62
_journal_year                    2006
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   16.1776
_cell_length_b                   8.9156
_cell_length_c                   31.9283
_exptl_crystal_F_000             2256.00
_reflns_d_resolution_high        0.8399
_cod_data_source_file            xu2106Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 040423d in Pbcn'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            531.95
_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+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, 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 282969.28 284715.38 7383.64 o
4 0 0 10287.55 14040.10 262.70 o
6 0 0 33913.30 34569.23 570.39 o
8 0 0 2204.92 1975.40 206.41 o
10 0 0 63.52 128.57 157.14 o
12 0 0 8803.61 9227.76 525.93 o
14 0 0 9975.33 9472.65 571.71 o
16 0 0 2912.71 2734.83 467.04 o
18 0 0 2887.11 3887.95 571.41 o
1 1 0 2689.04 2877.32 58.99 o
3 1 0 3566.84 4093.70 78.04 o
5 1 0 9827.86 11154.83 173.40 o
7 1 0 19.35 -30.08 43.04 o
9 1 0 0.13 -53.84 53.84 o
11 1 0 338.75 209.95 102.33 o
13 1 0 51.29 22.95 169.82 o
15 1 0 181.49 154.56 181.13 o
17 1 0 144.75 50.75 187.68 o
19 1 0 0.07 -78.12 203.49 o
0 2 0 2055.11 6163.40 200.29 o
2 2 0 130098.25 133451.95 1170.01 o
4 2 0 45455.94 45105.76 412.71 o
6 2 0 1890.40 1805.53 84.61 o
8 2 0 10578.41 10258.58 206.57 o
10 2 0 1502.39 1816.99 137.97 o
12 2 0 1642.60 1683.84 172.38 o
14 2 0 5920.52 5736.72 250.38 o
16 2 0 6972.39 7321.81 384.79 o
18 2 0 1354.38 1223.92 283.72 o
1 3 0 1526.30 1489.81 56.51 o
3 3 0 13439.48 12792.77 180.73 o
5 3 0 311.83 341.52 51.01 o
7 3 0 2367.56 2520.39 133.89 o
9 3 0 2974.49 2868.57 127.66 o
11 3 0 20.68 14.00 75.60 o
13 3 0 176.92 126.96 101.51 o
15 3 0 253.59 208.72 113.49 o
17 3 0 6.82 31.60 182.44 o
0 4 0 99449.72 95888.84 1884.79 o
2 4 0 41233.71 39834.84 363.49 o
4 4 0 10402.13 11075.78 163.37 o
6 4 0 4527.24 4405.22 115.39 o
8 4 0 653.88 751.43 96.27 o
10 4 0 209.94 229.41 117.70 o
12 4 0 2439.74 2919.26 173.76 o
14 4 0 1832.46 1427.42 230.28 o
16 4 0 2215.56 2638.46 260.13 o
1 5 0 8255.48 8061.65 159.62 o
3 5 0 6246.52 6381.51 134.06 o
5 5 0 3182.78 2754.62 93.98 o
7 5 0 2798.09 2960.13 113.46 o
9 5 0 1021.89 840.30 170.55 o
11 5 0 631.25 534.70 135.96 o
13 5 0 212.43 210.25 169.16 o
15 5 0 275.82 133.69 189.74 o
0 6 0 20015.49 20348.77 407.65 o
2 6 0 6909.21 6720.64 145.77 o
4 6 0 5113.25 4793.99 123.67 o
6 6 0 3202.37 3488.43 133.73 o
8 6 0 6.16 -99.98 108.09 o
10 6 0 0.70 -128.13 128.13 o
12 6 0 648.75 578.44 194.86 o
14 6 0 1626.47 1805.23 285.71 o
1 7 0 2005.67 2517.36 258.37 o
3 7 0 256.97 284.35 104.37 o
5 7 0 157.33 206.08 84.01 o
7 7 0 391.96 235.54 130.08 o
9 7 0 16.83 -60.15 123.28 o
11 7 0 13.89 19.29 141.77 o
13 7 0 113.41 -68.95 160.48 o
0 8 0 1591.59 2636.57 257.12 o
2 8 0 3879.25 4050.32 251.56 o
4 8 0 1572.10 1909.82 478.25 o
6 8 0 352.01 279.75 155.72 o
8 8 0 291.03 253.84 154.15 o
10 8 0 335.38 216.02 230.60 o
12 8 0 234.89 192.70 269.38 o
1 9 0 1198.72 1678.06 240.24 o
3 9 0 321.58 194.72 143.40 o
5 9 0 228.33 155.36 156.19 o
7 9 0 11.48 -97.81 146.15 o
9 9 0 64.61 -4.68 144.93 o
0 10 0 168.09 277.54 228.85 o
2 10 0 53.32 148.77 189.35 o
4 10 0 56.36 -57.14 213.41 o
6 10 0 12.59 -124.20 230.02 o
1 1 1 81260.18 85303.16 567.62 o
2 1 1 2769.77 2780.51 43.42 o
3 1 1 4254.49 4273.35 56.98 o
4 1 1 3003.19 2867.39 54.25 o
5 1 1 4135.32 4117.39 74.05 o
6 1 1 27860.00 27312.05 236.74 o
7 1 1 9750.38 8890.05 124.66 o
8 1 1 28225.32 27556.19 252.56 o
9 1 1 0.30 -37.66 37.66 o
10 1 1 14368.03 13679.64 202.13 o
11 1 1 4256.82 3507.40 139.53 o
12 1 1 5444.01 5628.68 180.31 o
13 1 1 2715.75 3479.35 228.97 o
14 1 1 427.59 291.87 129.30 o
15 1 1 3089.75 3499.16 245.84 o
16 1 1 266.32 239.05 139.47 o
17 1 1 1752.15 1724.10 209.63 o
18 1 1 0.99 -130.11 130.11 o
19 1 1 527.84 162.13 163.17 o
0 2 1 3670.66 4085.01 72.54 o
1 2 1 5518.45 5503.52 63.19 o
2 2 1 12636.04 13247.52 142.29 o
3 2 1 4670.68 4853.20 65.11 o
4 2 1 3959.20 4323.06 66.69 o
5 2 1 2629.42 2582.10 71.95 o
6 2 1 197.63 117.63 32.80 o
7 2 1 3485.94 3552.51 85.41 o
8 2 1 2142.13 2186.53 78.14 o
9 2 1 726.45 871.33 70.94 o
10 2 1 686.51 617.37 68.47 o
11 2 1 12.93 -6.73 54.60 o
12 2 1 694.88 701.26 81.36 o
13 2 1 44.25 -18.05 60.17 o
14 2 1 57.40 -31.91 83.40 o
15 2 1 71.37 -73.17 107.65 o
16 2 1 203.58 159.58 128.64 o
17 2 1 20.37 -49.99 122.48 o
18 2 1 5.31 -121.84 121.84 o
1 3 1 26752.92 25254.76 186.66 o
2 3 1 599.19 1019.36 47.30 o
3 3 1 10644.22 9938.11 102.06 o
4 3 1 24477.23 24071.87 184.67 o
5 3 1 21742.59 21587.55 170.04 o
6 3 1 3741.18 3707.43 76.36 o
7 3 1 5982.98 6245.60 103.07 o
8 3 1 13969.10 13423.56 173.10 o
9 3 1 74.47 98.93 49.11 o
10 3 1 11157.25 11255.02 174.71 o
11 3 1 164.15 109.18 59.06 o
12 3 1 425.78 391.27 77.19 o
13 3 1 3584.43 3634.17 173.45 o
14 3 1 1339.52 1699.10 119.39 o
15 3 1 2248.46 2493.35 235.04 o
16 3 1 162.09 62.24 100.59 o
17 3 1 1288.32 1385.20 225.16 o
18 3 1 2.60 -126.12 126.12 o
0 4 1 4507.21 4969.54 112.18 o
1 4 1 2381.85 2150.15 54.16 o
2 4 1 1985.18 1817.79 50.26 o
3 4 1 53.81 47.65 26.78 o
4 4 1 1113.73 1210.47 51.99 o
5 4 1 106.25 83.78 31.71 o
6 4 1 94.00 133.37 37.65 o
7 4 1 4293.69 4207.11 90.78 o
8 4 1 3539.28 3700.30 97.21 o
9 4 1 652.60 667.42 71.39 o
10 4 1 29.71 20.07 54.27 o
11 4 1 78.96 -26.46 56.90 o
12 4 1 2.52 -62.96 62.96 o
13 4 1 231.27 201.83 80.07 o
14 4 1 88.23 0.76 88.79 o
15 4 1 16.78 -86.90 86.90 o
16 4 1 86.05 10.83 97.14 o
17 4 1 2.63 -106.59 106.59 o
1 5 1 20693.20 19683.42 186.80 o
2 5 1 641.17 542.52 43.15 o
3 5 1 8425.35 7961.87 116.74 o
4 5 1 229.56 261.03 38.45 o
5 5 1 946.17 1221.07 59.95 o
6 5 1 14971.12 13985.58 159.29 o
7 5 1 991.05 1486.56 85.93 o
8 5 1 8026.96 7757.79 131.21 o
9 5 1 4.83 -50.13 54.92 o
10 5 1 1397.66 1691.96 113.42 o
11 5 1 681.53 720.66 100.16 o
12 5 1 1983.65 2568.85 183.23 o
13 5 1 364.31 331.46 107.82 o
14 5 1 194.99 1.38 94.27 o
15 5 1 966.08 897.27 207.32 o
16 5 1 78.24 -54.59 134.56 o
0 6 1 752.46 771.26 82.66 o
1 6 1 0.08 -31.14 31.14 o
2 6 1 344.66 326.63 50.48 o
3 6 1 305.37 281.22 45.71 o
4 6 1 2.59 -15.06 35.85 o
5 6 1 972.70 1322.47 71.02 o
6 6 1 331.36 328.70 58.99 o
7 6 1 707.73 735.30 88.68 o
8 6 1 815.63 450.38 97.56 o
9 6 1 2078.34 2857.70 191.43 o
10 6 1 51.11 5.84 95.29 o
11 6 1 422.69 276.91 116.93 o
12 6 1 111.70 -97.34 99.45 o
13 6 1 46.98 -92.44 107.70 o
14 6 1 153.10 131.72 130.75 o
15 6 1 83.23 -122.73 122.73 o
1 7 1 864.00 994.02 93.67 o
2 7 1 368.56 393.53 74.24 o
3 7 1 1183.87 1509.30 145.02 o
4 7 1 1339.93 1644.49 130.37 o
5 7 1 747.19 1044.23 123.44 o
6 7 1 382.94 342.69 78.25 o
7 7 1 117.03 158.33 72.53 o
8 7 1 925.09 1024.53 135.84 o
9 7 1 4.22 -89.03 89.03 o
10 7 1 423.03 264.85 114.12 o
11 7 1 119.25 208.19 114.21 o
12 7 1 98.58 -5.47 111.41 o
13 7 1 198.70 -46.53 117.85 o
14 7 1 208.64 79.87 122.00 o
0 8 1 2641.24 2767.78 175.01 o
1 8 1 2.21 -0.81 75.96 o
2 8 1 1560.15 2054.94 167.78 o
3 8 1 4.46 -0.16 88.27 o
4 8 1 304.54 241.52 107.60 o
5 8 1 102.72 -26.91 88.07 o
6 8 1 11.41 -78.57 79.88 o
7 8 1 406.38 471.55 118.83 o
8 8 1 69.58 10.83 100.11 o
9 8 1 92.14 110.54 121.46 o
10 8 1 183.03 108.45 156.15 o
11 8 1 78.77 -52.81 164.95 o
12 8 1 102.99 46.85 223.46 o
1 9 1 1341.45 1714.01 244.99 o
2 9 1 113.03 68.63 110.19 o
3 9 1 374.63 285.76 129.64 o
4 9 1 282.51 172.68 106.55 o
5 9 1 88.85 16.83 101.38 o
6 9 1 342.26 384.57 121.60 o
7 9 1 6.01 -92.93 92.93 o
8 9 1 252.90 288.39 120.97 o
9 9 1 0.83 -93.70 93.70 o
10 9 1 162.74 94.03 111.77 o
0 10 1 329.43 403.06 172.19 o
1 10 1 32.05 -47.23 99.66 o
2 10 1 125.02 45.82 132.02 o
3 10 1 132.31 174.60 131.71 o
4 10 1 66.37 -34.22 152.41 o
5 10 1 208.53 122.91 138.02 o
6 10 1 29.91 -123.29 123.29 o
1 0 2 11608.89 12377.54 145.68 o
2 0 2 1.99 -15.50 15.50 o
3 0 2 24094.58 23319.38 178.81 o
4 0 2 249.94 343.21 69.87 o
5 0 2 35395.86 35775.84 465.63 o
6 0 2 2173.45 2648.10 114.12 o
7 0 2 54023.55 51807.57 622.54 o
8 0 2 65.81 89.03 63.97 o
9 0 2 72144.39 70708.09 837.89 o
10 0 2 161.42 75.30 76.31 o
11 0 2 19641.89 19848.96 936.57 o
12 0 2 1919.07 1916.86 248.83 o
13 0 2 6125.64 5653.05 308.29 o
14 0 2 306.54 365.29 182.30 o
15 0 2 4315.62 4104.57 304.57 o
16 0 2 192.51 84.21 187.98 o
17 0 2 26.85 -161.14 161.14 o
18 0 2 5.21 -209.38 209.38 o
19 0 2 418.72 338.93 275.05 o
1 1 2 11553.94 11654.29 105.40 o
2 1 2 811.75 646.79 41.15 o
3 1 2 61203.57 67392.31 386.23 o
4 1 2 1079.82 1326.02 46.02 o
5 1 2 28834.42 29517.96 271.97 o
6 1 2 168.14 191.84 36.20 o
7 1 2 0.17 37.16 33.52 o
8 1 2 2181.93 2193.53 77.91 o
9 1 2 460.41 415.35 55.68 o
10 1 2 235.86 191.44 65.46 o
11 1 2 873.98 983.60 112.47 o
12 1 2 760.27 707.22 111.29 o
13 1 2 864.58 1252.60 140.63 o
14 1 2 1296.10 1467.00 185.19 o
15 1 2 121.58 118.73 119.25 o
16 1 2 540.74 255.05 133.22 o
17 1 2 11.73 -121.90 121.90 o
18 1 2 0.58 -125.96 125.96 o
19 1 2 35.01 -132.42 134.35 o
0 2 2 2629.77 2731.08 66.75 o
1 2 2 1791.40 1873.60 34.06 o
2 2 2 52.65 135.64 25.44 o
3 2 2 43411.10 43399.50 277.54 o
4 2 2 507.81 668.76 57.24 o
5 2 2 50867.88 49789.55 310.87 o
6 2 2 3049.15 3096.03 67.42 o
7 2 2 34396.87 33927.80 278.66 o
8 2 2 124.88 88.97 41.18 o
9 2 2 24022.14 24025.21 246.36 o
10 2 2 1528.39 1837.40 97.63 o
11 2 2 14315.87 13745.41 199.92 o
12 2 2 6.09 -7.28 54.92 o
13 2 2 2401.80 2914.98 162.74 o
14 2 2 8.18 -78.75 78.75 o
15 2 2 142.02 131.71 100.53 o
16 2 2 8.45 -107.65 118.37 o
17 2 2 157.03 38.76 126.29 o
18 2 2 33.90 -131.82 131.82 o
1 3 2 332.40 305.18 28.37 o
2 3 2 4329.51 4322.48 61.49 o
3 3 2 2497.52 2205.78 49.14 o
4 3 2 33.17 -7.53 27.39 o
5 3 2 18.67 16.70 28.50 o
6 3 2 7707.20 7548.48 107.03 o
7 3 2 854.70 950.45 59.92 o
8 3 2 1776.36 1879.24 89.89 o
9 3 2 443.92 521.01 64.02 o
10 3 2 65.96 43.94 54.45 o
11 3 2 612.47 521.91 73.66 o
12 3 2 664.66 719.30 84.88 o
13 3 2 195.91 204.25 70.07 o
14 3 2 31.70 -35.58 69.34 o
15 3 2 39.49 78.86 83.35 o
16 3 2 90.47 47.04 103.46 o
17 3 2 7.63 -60.56 118.22 o
18 3 2 50.59 -73.24 127.44 o
0 4 2 1206.61 1201.07 72.89 o
1 4 2 2686.58 2399.05 53.26 o
2 4 2 10.32 14.41 27.01 o
3 4 2 5130.06 5112.97 75.37 o
4 4 2 1332.28 1451.12 78.94 o
5 4 2 13852.53 12984.73 151.26 o
6 4 2 469.36 413.15 45.89 o
7 4 2 41824.44 40776.65 309.74 o
8 4 2 77.96 50.69 45.33 o
9 4 2 23061.96 22779.57 250.57 o
10 4 2 186.27 236.08 61.11 o
11 4 2 5602.77 5106.36 130.09 o
12 4 2 418.57 183.01 78.07 o
13 4 2 2470.16 3386.79 173.60 o
14 4 2 133.89 109.31 79.63 o
15 4 2 851.03 656.55 122.30 o
16 4 2 37.26 -90.20 90.20 o
17 4 2 31.02 20.91 111.40 o
1 5 2 1587.16 1721.79 62.53 o
2 5 2 7640.80 7000.69 100.20 o
3 5 2 55.01 55.08 30.10 o
4 5 2 294.65 284.28 38.84 o
5 5 2 191.60 155.05 39.03 o
6 5 2 1853.70 2076.90 84.52 o
7 5 2 188.58 167.42 47.32 o
8 5 2 4992.90 5063.13 116.75 o
9 5 2 97.74 80.71 60.42 o
10 5 2 1376.39 1614.93 111.70 o
11 5 2 143.38 56.49 67.32 o
12 5 2 201.63 97.09 88.61 o
13 5 2 1.27 -48.17 87.89 o
14 5 2 24.32 4.37 95.94 o
15 5 2 6.50 -100.96 100.96 o
16 5 2 87.98 -122.18 122.18 o
0 6 2 1671.64 1795.56 166.93 o
1 6 2 103.25 70.22 40.90 o
2 6 2 604.34 606.26 60.28 o
3 6 2 2832.91 2750.91 70.32 o
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8 6 2 82.52 10.33 65.09 o
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10 6 2 105.48 19.34 95.97 o
11 6 2 1109.35 1652.76 172.29 o
12 6 2 3.23 -89.47 89.47 o
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14 6 2 86.59 -34.25 117.72 o
15 6 2 314.16 266.14 142.53 o
1 7 2 96.87 56.35 56.30 o
2 7 2 1.03 -34.30 51.72 o
3 7 2 194.33 178.14 67.52 o
4 7 2 1314.85 1741.58 172.94 o
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6 7 2 940.39 1225.86 114.67 o
7 7 2 16.23 23.38 69.76 o
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10 7 2 375.38 188.84 111.04 o
11 7 2 3.88 -86.86 97.26 o
12 7 2 31.93 -59.82 108.44 o
13 7 2 27.06 -106.96 106.96 o
14 7 2 128.60 21.32 126.42 o
0 8 2 1.77 69.04 121.28 o
1 8 2 73.17 125.30 73.91 o
2 8 2 1.84 19.87 73.59 o
3 8 2 40.50 -17.41 85.45 o
4 8 2 87.45 2.24 83.16 o
5 8 2 252.59 233.06 99.79 o
6 8 2 63.83 -19.13 90.49 o
7 8 2 1408.78 1677.89 170.17 o
8 8 2 27.58 -100.08 100.08 o
9 8 2 1245.40 1335.65 192.27 o
10 8 2 0.32 -16.20 112.16 o
11 8 2 966.92 859.10 237.19 o
12 8 2 3.92 -137.76 137.76 o
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2 9 2 47.20 105.86 93.75 o
3 9 2 0.27 -43.41 103.10 o
4 9 2 82.16 -15.56 93.50 o
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6 9 2 416.96 282.99 115.19 o
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8 9 2 395.42 239.06 118.95 o
9 9 2 2.12 -55.75 105.01 o
10 9 2 405.69 338.48 126.00 o
0 10 2 8.12 -54.51 254.36 o
1 10 2 5.47 -7.40 96.64 o
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1 1 3 61132.66 62489.45 377.55 o
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3 1 3 4735.18 4707.58 61.39 o
4 1 3 6119.65 5385.74 68.59 o
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6 1 3 17199.98 16388.69 146.28 o
7 1 3 1974.67 1965.90 64.61 o
8 1 3 27708.79 25931.36 261.62 o
9 1 3 544.08 597.12 68.02 o
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11 1 3 244.53 236.25 83.04 o
12 1 3 7070.36 6700.08 195.49 o
13 1 3 3583.58 3859.19 187.61 o
14 1 3 2372.58 2892.48 217.90 o
15 1 3 3137.31 3368.49 237.04 o
16 1 3 315.00 202.00 140.67 o
17 1 3 1175.47 1015.95 173.30 o
18 1 3 29.10 -119.73 149.26 o
19 1 3 406.99 294.35 160.66 o
0 2 3 17041.17 18252.82 441.76 o
1 2 3 25834.98 27841.86 296.82 o
2 2 3 1051.52 926.34 65.49 o
3 2 3 4718.41 5223.99 71.43 o
4 2 3 11157.72 11496.64 119.19 o
5 2 3 6134.45 6501.41 88.78 o
6 2 3 1142.91 1593.44 64.62 o
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8 2 3 482.06 711.44 60.12 o
9 2 3 314.51 398.37 60.70 o
10 2 3 38.69 -18.51 44.80 o
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14 2 3 144.50 28.78 97.48 o
15 2 3 0.91 -44.33 89.23 o
16 2 3 20.75 -71.96 95.74 o
17 2 3 222.78 39.45 129.15 o
18 2 3 68.97 -33.67 146.35 o
1 3 3 23395.61 23678.08 161.53 o
2 3 3 11441.42 10880.84 100.16 o
3 3 3 41508.11 41665.42 282.05 o
4 3 3 23564.01 22696.31 190.88 o
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