#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210965.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_2210965_Fobs
loop_
_publ_author_name
'Maynadi\'e, J\`er\^ome'
'Berthet, Jean-Claude'
'Thu\'ery, Pierre'
'Ephritikhine, Michel'
_publ_section_title
;
 (Acetonitrile-\k<i>N</i>)dichlorobis(\h^5^-pentamethylcyclopentadienyl)uranium(IV)
;
_journal_coeditor_code           DN2071
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2942
_journal_page_last               m2943
_journal_volume                  62
_journal_year                    2006
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.405
_cell_angle_beta                 89.476
_cell_angle_gamma                72.268
_cell_length_a                   8.6352
_cell_length_b                   9.4663
_cell_length_c                   14.7519
_exptl_crystal_F_000             596.00
_reflns_d_resolution_high        0.8200
_[local]_cod_data_source_file    dn2071Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     'I in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            215.52
_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
2 0 0 17785.45 17111.68 176.20 o
3 0 0 3631.68 3465.38 77.99 o
4 0 0 16802.87 16430.85 262.86 o
5 0 0 5527.36 5350.72 106.88 o
6 0 0 4940.17 4740.95 112.65 o
7 0 0 6387.11 6440.86 147.32 o
8 0 0 347.95 362.22 43.33 o
9 0 0 3446.17 3524.30 144.43 o
10 0 0 77.82 127.10 77.99 o
-9 1 0 159.24 98.79 60.66 o
-8 1 0 2272.77 2156.29 80.88 o
-7 1 0 4855.08 4917.44 112.65 o
-6 1 0 5066.04 5025.18 115.54 o
-5 1 0 5984.69 5904.17 121.32 o
-4 1 0 3544.04 3649.66 77.99 o
-3 1 0 25972.53 25592.13 375.51 o
-2 1 0 3757.35 3615.00 49.11 o
-1 1 0 13274.19 12611.63 161.76 o
2 1 0 2296.38 2246.70 34.66 o
3 1 0 10021.91 9260.35 115.54 o
4 1 0 2519.82 2292.63 37.55 o
5 1 0 6372.54 6477.83 86.66 o
6 1 0 10879.28 10938.30 150.20 o
7 1 0 4096.47 4160.07 101.10 o
8 1 0 4452.76 4510.16 121.32 o
9 1 0 21.24 34.95 43.33 o
10 1 0 4208.21 4454.70 219.53 o
-9 2 0 4455.72 4549.73 193.53 o
-8 2 0 829.26 905.27 75.10 o
-7 2 0 4975.63 5109.24 132.87 o
-6 2 0 5532.21 5637.84 127.10 o
-5 2 0 2943.42 3024.87 77.99 o
-4 2 0 13462.47 13402.22 155.98 o
-3 2 0 1043.85 1054.03 20.22 o
-2 2 0 13210.92 12371.59 144.43 o
-1 2 0 243.21 227.62 8.67 o
0 2 0 9737.42 9111.88 109.76 o
1 2 0 177.22 231.95 8.67 o
2 2 0 10058.91 9431.93 124.21 o
3 2 0 11800.70 11403.07 144.43 o
4 2 0 9440.00 9060.76 118.43 o
5 2 0 2534.52 2530.36 46.22 o
6 2 0 805.88 728.20 23.11 o
7 2 0 3523.98 3695.01 69.32 o
8 2 0 60.01 42.17 11.55 o
9 2 0 2156.89 2153.11 80.88 o
10 2 0 446.96 507.52 80.88 o
-8 3 0 2381.79 2375.82 112.65 o
-7 3 0 3835.26 3812.29 112.65 o
-6 3 0 3689.76 3860.82 101.10 o
-5 3 0 6911.88 7247.33 92.43 o
-4 3 0 35.56 36.68 8.67 o
-3 3 0 21988.23 21638.59 248.41 o
-2 3 0 282.59 263.72 11.55 o
-1 3 0 15180.14 13750.87 176.20 o
0 3 0 255.01 322.07 11.55 o
1 3 0 41515.34 40714.77 444.83 o
2 3 0 2814.88 2516.49 43.33 o
3 3 0 7578.55 7147.68 101.10 o
4 3 0 9464.11 9547.47 132.87 o
5 3 0 297.56 247.84 14.44 o
6 3 0 6956.17 6872.40 106.88 o
7 3 0 116.47 120.74 17.33 o
8 3 0 3259.73 3350.70 69.32 o
9 3 0 1243.39 1285.11 40.44 o
10 3 0 2691.85 2548.55 144.43 o
-8 4 0 1316.58 1307.64 98.21 o
-7 4 0 1056.12 1031.21 69.32 o
-6 4 0 6060.16 6154.89 161.76 o
-5 4 0 1442.11 1538.43 34.66 o
-4 4 0 10192.93 10649.45 155.98 o
-3 4 0 137.49 118.72 11.55 o
-2 4 0 11102.26 10665.63 129.98 o
-1 4 0 800.76 809.95 20.22 o
0 4 0 15464.23 15122.06 190.64 o
1 4 0 12002.81 12007.64 158.87 o
2 4 0 4089.69 3850.13 60.66 o
3 4 0 12843.18 12610.48 161.76 o
4 4 0 2406.67 2160.91 43.33 o
5 4 0 5208.35 5320.10 83.77 o
6 4 0 101.16 95.32 14.44 o
7 4 0 10477.10 10937.44 155.98 o
8 4 0 335.94 315.14 20.22 o
9 4 0 2421.81 2433.30 69.32 o
10 4 0 837.65 750.44 60.66 o
-7 5 0 2929.02 3017.94 138.65 o
-6 5 0 833.54 917.40 28.89 o
-5 5 0 3261.54 3481.84 72.21 o
-4 5 0 0.39 3.47 14.44 o
-3 5 0 11833.13 11866.39 153.09 o
-2 5 0 310.35 326.69 17.33 o
-1 5 0 3240.57 3225.34 51.99 o
0 5 0 5901.57 5657.20 77.99 o
1 5 0 2063.64 1932.72 37.55 o
2 5 0 5263.28 5209.18 77.99 o
3 5 0 2465.20 2758.84 51.99 o
4 5 0 9245.40 8871.85 124.21 o
5 5 0 6.94 2.31 14.44 o
6 5 0 4899.80 4914.26 83.77 o
7 5 0 571.61 613.24 23.11 o
8 5 0 4097.86 4273.59 86.66 o
9 5 0 2874.07 2863.98 69.32 o
10 5 0 1986.38 2026.60 89.54 o
-6 6 0 5772.88 6009.02 155.98 o
-5 6 0 156.08 206.24 20.22 o
-4 6 0 4377.41 4527.49 83.77 o
-3 6 0 830.12 866.27 26.00 o
-2 6 0 7305.20 7600.60 98.21 o
-1 6 0 2950.32 3033.54 51.99 o
0 6 0 4779.13 4741.82 75.10 o
1 6 0 2002.39 1883.04 40.44 o
2 6 0 188.66 197.00 17.33 o
3 6 0 7031.89 6888.00 109.76 o
4 6 0 534.50 532.07 20.22 o
5 6 0 6507.20 6575.75 109.76 o
6 6 0 2237.79 2332.20 46.22 o
7 6 0 4965.43 5341.19 103.99 o
8 6 0 577.98 597.64 31.77 o
9 6 0 1770.19 1873.79 63.55 o
10 6 0 2805.18 2636.37 101.10 o
-6 7 0 79.41 88.39 54.88 o
-5 7 0 3187.08 3294.66 89.54 o
-4 7 0 255.42 312.54 23.11 o
-3 7 0 3940.52 4172.78 72.21 o
-2 7 0 889.18 941.66 28.89 o
-1 7 0 1968.92 2015.33 43.33 o
0 7 0 6479.56 6355.07 109.76 o
1 7 0 6541.92 6778.52 109.76 o
2 7 0 7563.55 7839.48 121.32 o
3 7 0 271.45 277.88 23.11 o
4 7 0 9305.79 9579.83 141.54 o
5 7 0 322.59 333.91 20.22 o
6 7 0 6129.26 6389.73 127.10 o
7 7 0 1837.33 1842.02 54.88 o
8 7 0 3033.15 3140.42 83.77 o
9 7 0 2607.98 2850.41 95.32 o
-4 8 0 1515.05 1550.57 54.88 o
-3 8 0 1772.66 1823.82 46.22 o
-2 8 0 2305.47 2360.80 51.99 o
-1 8 0 2788.68 2985.88 60.66 o
0 8 0 573.88 565.29 28.89 o
1 8 0 8368.64 8500.96 138.65 o
2 8 0 177.07 200.46 20.22 o
3 8 0 7440.68 7794.13 118.43 o
4 8 0 324.17 313.12 26.00 o
5 8 0 3249.81 3264.33 69.32 o
6 8 0 1782.85 1822.67 57.77 o
7 8 0 4703.02 4810.57 112.65 o
8 8 0 2226.42 2267.21 72.21 o
9 8 0 627.58 657.43 46.22 o
-3 9 0 1754.62 1800.14 60.66 o
-2 9 0 2527.28 2437.92 63.55 o
-1 9 0 301.51 322.65 28.89 o
0 9 0 4205.36 4402.99 86.66 o
1 9 0 197.19 219.53 26.00 o
2 9 0 3229.35 3244.11 69.32 o
3 9 0 1573.98 1601.69 46.22 o
4 9 0 7205.65 7606.09 132.87 o
5 9 0 834.95 847.21 37.55 o
6 9 0 1841.58 1864.84 57.77 o
7 9 0 2422.25 2576.86 77.99 o
8 9 0 1279.59 1312.26 57.77 o
-2 10 0 565.62 559.51 43.33 o
-1 10 0 2809.40 2633.19 75.10 o
0 10 0 19.39 43.33 26.00 o
1 10 0 4049.17 3992.53 95.32 o
2 10 0 57.82 38.71 26.00 o
3 10 0 4126.49 4333.09 103.99 o
4 10 0 1258.97 1289.73 54.88 o
5 10 0 3795.06 3857.06 98.21 o
6 10 0 2479.03 2411.64 77.99 o
7 10 0 1825.24 1843.75 103.99 o
1 11 0 10.29 7.51 43.33 o
2 11 0 5612.76 4996.88 150.20 o
3 11 0 1009.65 1121.04 66.44 o
4 11 0 4113.57 3836.26 115.54 o
5 11 0 1612.85 1510.42 80.88 o
6 11 0 671.60 738.31 98.21 o
-5 -11 1 2416.32 2697.03 150.20 o
-4 -11 1 471.00 557.20 49.11 o
-3 -11 1 4344.00 4228.81 127.10 o
-2 -11 1 23.90 -0.87 43.33 o
-1 -11 1 6375.97 6310.87 202.20 o
-7 -10 1 1757.76 1761.43 98.21 o
-6 -10 1 1823.81 1872.93 80.88 o
-5 -10 1 775.12 758.53 43.33 o
-4 -10 1 5501.66 5716.99 135.76 o
-3 -10 1 700.11 665.52 43.33 o
-2 -10 1 3233.30 3392.01 92.43 o
-1 -10 1 282.66 285.68 28.89 o
0 -10 1 4783.76 4742.11 109.76 o
1 -10 1 436.75 434.72 40.44 o
2 -10 1 2330.71 2274.72 83.77 o
-8 -9 1 1051.97 1101.69 54.88 o
-7 -9 1 3784.93 4041.64 109.76 o
-6 -9 1 741.84 792.04 37.55 o
-5 -9 1 3053.27 3042.49 75.10 o
-4 -9 1 62.96 70.19 23.11 o
-3 -9 1 5737.17 6070.55 109.76 o
-2 -9 1 96.39 80.59 20.22 o
-1 -9 1 3540.52 3651.69 80.88 o
0 -9 1 244.49 292.32 26.00 o
1 -9 1 3757.43 3761.45 80.88 o
2 -9 1 2922.00 3047.40 77.99 o
3 -9 1 2340.85 2275.30 72.21 o
-9 -8 1 2333.01 2253.64 86.66 o
-8 -8 1 3276.78 3476.64 98.21 o
-7 -8 1 1500.85 1533.23 57.77 o
-6 -8 1 4883.95 4855.63 112.65 o
-5 -8 1 97.04 139.23 23.11 o
-4 -8 1 7779.78 8144.80 132.87 o
-3 -8 1 208.78 189.78 23.11 o
-2 -8 1 10421.19 10934.55 161.76 o
-1 -8 1 1531.43 1521.97 40.44 o
0 -8 1 7877.17 7848.44 129.98 o
1 -8 1 1395.35 1442.25 40.44 o
2 -8 1 1111.65 1125.66 34.66 o
3 -8 1 4031.69 4150.82 86.66 o
4 -8 1 335.78 383.02 31.77 o
-9 -7 1 2094.65 1963.91 80.88 o
-8 -7 1 647.03 639.23 40.44 o
-7 -7 1 8051.44 8262.08 155.98 o
-6 -7 1 2452.14 2450.34 60.66 o
-5 -7 1 9162.54 9552.67 164.65 o
-4 -7 1 8.79 26.86 20.22 o
-3 -7 1 8923.50 9102.35 141.54 o
-2 -7 1 805.09 889.38 28.89 o
-1 -7 1 9836.32 10358.29 158.87 o
0 -7 1 3109.77 3058.96 57.77 o
1 -7 1 4371.07 4446.90 72.21 o
2 -7 1 3915.18 4149.09 69.32 o
3 -7 1 1212.32 1313.42 40.44 o
4 -7 1 2927.65 3028.05 66.44 o
5 -7 1 102.60 133.45 23.11 o
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-9 -6 1 2064.63 2054.04 72.21 o
-8 -6 1 3503.73 3684.04 83.77 o
-7 -6 1 577.94 573.09 31.77 o
-6 -6 1 7658.60 7851.90 144.43 o
-5 -6 1 12.92 28.60 20.22 o
-4 -6 1 11296.34 11598.91 173.31 o
-3 -6 1 203.21 213.17 17.33 o
-2 -6 1 5412.88 5449.22 83.77 o
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0 -6 1 5689.20 5422.36 83.77 o
1 -6 1 2111.36 2067.32 40.44 o
2 -6 1 1914.90 1945.43 40.44 o
3 -6 1 7065.03 7528.97 112.65 o
4 -6 1 340.36 312.83 23.11 o
5 -6 1 3726.04 3921.19 83.77 o
6 -6 1 118.90 118.43 28.89 o
-10 -5 1 1890.15 1841.44 80.88 o
-9 -5 1 2889.54 3024.30 69.32 o
-8 -5 1 1217.57 1120.17 28.89 o
-7 -5 1 9575.90 10071.17 161.76 o
-6 -5 1 185.36 224.15 20.22 o
-5 -5 1 5984.92 5992.84 106.88 o
-4 -5 1 1973.06 1891.41 46.22 o
-3 -5 1 11753.35 11663.62 164.65 o
-2 -5 1 555.83 539.00 20.22 o
-1 -5 1 5939.20 5806.82 86.66 o
0 -5 1 3182.07 2993.10 51.99 o
1 -5 1 1328.69 1208.27 28.89 o
2 -5 1 6250.68 6167.31 83.77 o
3 -5 1 202.07 213.75 17.33 o
4 -5 1 5764.44 6235.77 103.99 o
5 -5 1 1002.09 302.43 17.33 o
6 -5 1 3434.71 3407.03 69.32 o
7 -5 1 364.78 353.85 66.44 o
-10 -4 1 3832.10 3931.30 138.65 o
-9 -4 1 2182.93 2155.71 51.99 o
-8 -4 1 5114.59 5304.79 89.54 o
-7 -4 1 446.93 455.23 20.22 o
-6 -4 1 9710.60 10143.38 132.87 o
-5 -4 1 21.49 17.33 14.44 o
-4 -4 1 13540.44 13748.27 205.09 o
-3 -4 1 621.25 596.48 20.22 o
-2 -4 1 10653.17 11007.05 155.98 o
-1 -4 1 14826.34 14608.77 179.09 o
0 -4 1 7424.73 7353.63 98.21 o
1 -4 1 7136.13 7065.93 95.32 o
2 -4 1 373.46 432.12 17.33 o
3 -4 1 8513.39 8242.43 112.65 o
4 -4 1 85.80 84.35 14.44 o
5 -4 1 3990.62 4346.96 77.99 o
6 -4 1 3241.97 3257.11 75.10 o
7 -4 1 1710.74 1748.72 95.32 o
8 -4 1 1500.03 1457.27 121.32 o
-10 -3 1 517.62 623.35 63.55 o
-9 -3 1 3022.23 2972.88 69.32 o
-8 -3 1 53.96 35.53 14.44 o
-7 -3 1 5225.32 5449.80 89.54 o
-6 -3 1 57.69 73.95 11.55 o
-5 -3 1 6808.65 6782.28 95.32 o
-4 -3 1 6174.43 5987.93 80.88 o
-3 -3 1 9245.32 8787.79 127.10 o
-2 -3 1 530.49 443.10 14.44 o
-1 -3 1 76.66 84.92 8.67 o
0 -3 1 27265.08 26973.43 314.85 o
1 -3 1 426.40 370.02 14.44 o
2 -3 1 12778.37 12132.71 147.32 o
3 -3 1 425.38 404.68 17.33 o
4 -3 1 5298.92 5552.05 83.77 o
5 -3 1 1295.26 1210.59 26.00 o
6 -3 1 8131.66 8734.35 184.87 o
7 -3 1 4222.68 4368.62 132.87 o
8 -3 1 483.65 424.61 66.44 o
-10 -2 1 3614.49 3818.93 173.31 o
-9 -2 1 559.66 619.01 51.99 o
-8 -2 1 2777.64 2763.75 54.88 o
-7 -2 1 841.19 893.71 26.00 o
-6 -2 1 6631.71 6520.87 98.21 o
-5 -2 1 3291.64 3362.83 54.88 o
-4 -2 1 2120.49 1954.38 34.66 o
-3 -2 1 14101.85 13661.90 164.65 o
-2 -2 1 241.78 222.42 11.55 o
-1 -2 1 10632.19 10379.66 138.65 o
0 -2 1 3825.78 3850.13 57.77 o
1 -2 1 12883.92 11309.19 147.32 o
2 -2 1 3796.20 3786.58 57.77 o
3 -2 1 17057.18 17205.27 199.31 o
4 -2 1 1506.05 1487.02 26.00 o
5 -2 1 2514.64 2599.10 69.32 o
6 -2 1 7336.58 7773.63 158.87 o
7 -2 1 3906.51 4045.68 109.76 o
8 -2 1 3608.93 3653.42 144.43 o
9 -2 1 216.96 238.59 77.99 o
-10 -1 1 32.33 106.30 72.21 o
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-7 -1 1 7548.17 7848.44 170.42 o
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-5 -1 1 2702.54 2657.74 40.44 o
-4 -1 1 9042.47 8844.69 112.65 o
-3 -1 1 4477.73 3356.19 46.22 o
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-1 -1 1 3661.09 3465.38 69.32 o
1 -1 1 9.92 21.95 5.78 o
2 -1 1 14658.10 14336.38 164.65 o
3 -1 1 15320.56 14618.01 173.31 o
4 -1 1 11891.53 12059.63 193.53 o
5 -1 1 8510.15 8444.05 155.98 o
6 -1 1 3429.00 3356.19 86.66 o
7 -1 1 7489.07 7592.51 158.87 o
8 -1 1 658.35 687.18 51.99 o
9 -1 1 5035.53 5146.50 193.53 o
-10 0 1 2876.59 3107.77 179.09 o
-9 0 1 22.63 -14.15 51.99 o
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-7 0 1 4902.46 4725.93 115.54 o
-6 0 1 7064.84 6815.79 138.65 o
-5 0 1 2100.77 2144.45 57.77 o
-4 0 1 1847.76 1869.17 49.11 o
-3 0 1 25591.09 23551.09 236.86 o
-2 0 1 337.39 331.89 8.67 o
2 0 1 4189.82 4244.12 63.55 o
3 0 1 22662.28 21410.11 242.64 o
4 0 1 5732.47 5535.01 72.21 o
5 0 1 4180.22 3942.85 86.66 o
6 0 1 6409.40 6251.08 127.10 o
7 0 1 4396.34 4582.08 115.54 o
8 0 1 4452.05 4708.60 121.32 o
9 0 1 2.16 -5.20 46.22 o
10 0 1 3798.10 4295.54 222.42 o
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-7 1 1 1936.08 1965.94 66.44 o
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-3 1 1 28.53 34.08 2.89 o
-2 1 1 26106.13 24608.87 271.52 o
-1 1 1 834.56 854.14 14.44 o
1 1 1 3625.76 3508.41 69.32 o
2 1 1 17900.59 17459.17 202.20 o
3 1 1 19658.18 19232.15 216.64 o
4 1 1 11009.51 10698.56 138.65 o
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6 1 1 1974.97 2020.24 40.44 o
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8 1 1 250.84 248.99 40.44 o
9 1 1 5103.91 5025.18 167.54 o
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-9 2 1 473.30 484.70 63.55 o
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-6 2 1 3346.49 3534.12 89.54 o
-5 2 1 6296.94 6550.62 132.87 o
-4 2 1 22.96 36.11 5.78 o
-3 2 1 20247.28 19719.74 228.19 o
-2 2 1 141.10 138.65 8.67 o
-1 2 1 7968.91 7063.33 89.54 o
0 2 1 422.40 402.66 11.55 o
1 2 1 4585.06 4389.13 60.66 o
2 2 1 12280.40 11297.35 144.43 o
3 2 1 17618.61 17154.43 205.09 o
4 2 1 14792.53 14188.48 170.42 o
5 2 1 3492.63 3542.21 57.77 o
6 2 1 9307.61 9544.30 141.54 o
7 2 1 621.14 664.36 23.11 o
8 2 1 3804.20 3750.47 69.32 o
9 2 1 190.52 133.16 43.33 o
10 2 1 4593.50 4581.51 190.64 o
-8 3 1 1252.24 1218.38 86.66 o
-7 3 1 1740.77 1808.22 72.21 o
-6 3 1 7659.53 7868.66 170.42 o
-5 3 1 706.65 758.24 20.22 o
-4 3 1 10821.92 11104.11 135.76 o
-3 3 1 0.01 19.35 8.67 o
-2 3 1 15134.04 14366.99 164.65 o
-1 3 1 2983.29 2753.35 43.33 o
0 3 1 46448.09 44876.86 473.72 o
1 3 1 1592.99 1417.69 26.00 o
2 3 1 9681.04 9111.88 127.10 o
3 3 1 10833.56 10756.04 147.32 o
4 3 1 7508.48 7002.10 101.10 o
5 3 1 7460.09 7318.68 106.88 o
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8 3 1 219.59 233.10 17.33 o
9 3 1 2693.97 2476.92 72.21 o
10 3 1 539.22 568.75 72.21 o
-8 4 1 420.56 429.24 63.55 o
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