#------------------------------------------------------------------------------
#$Date: 2016-04-03 06:21:56 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181224 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/02/2230293.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_2230293_Fobs
loop_
_publ_author_name
'Strasser, Christoph E.'
'Cronje, Stephanie'
'Raubenheimer, Helgard G.'
_publ_section_title
;
 (Acetonitrile-\k<i>N</i>)pentacarbonyltungsten(0)
;
_journal_coeditor_code           DS2110
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m772
_journal_volume                  67
_journal_year                    2011
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 101.883
_cell_angle_gamma                90.000
_cell_length_a                   5.6485
_cell_length_b                   13.6231
_cell_length_c                   12.8642
_exptl_crystal_F_000             664.00
_reflns_d_resolution_high        0.7996
_cod_data_source_file            ds2110Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     (Acetonitrile-\kN)pentacarbonyltungsten(0)
_shelx_refln_list_code           4
_shelx_f_calc_maximum            447.24
_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'
'x-1/2, -y-1/2, z-1/2'
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 0 447.70 434.04 41.92 o
4 0 0 39153.68 37768.11 740.98 o
6 0 0 6.90 12.09 20.76 o
1 1 0 16702.74 17777.84 196.90 o
2 1 0 16508.78 16887.85 235.82 o
3 1 0 12449.10 12120.53 181.23 o
4 1 0 191.78 166.60 17.25 o
5 1 0 4485.16 4261.40 90.30 o
6 1 0 5969.73 5876.70 120.56 o
0 2 0 60.24 6.71 6.25 o
1 2 0 36148.58 38427.94 419.22 o
2 2 0 9.19 -7.69 7.69 o
3 2 0 14530.32 14485.55 212.17 o
4 2 0 25.62 37.53 10.95 o
5 2 0 14851.19 14871.47 234.45 o
6 2 0 1.92 3.34 14.13 o
1 3 0 14877.49 15461.21 174.43 o
2 3 0 52513.60 55820.56 610.22 o
3 3 0 11990.90 11552.92 153.61 o
4 3 0 39.41 36.02 12.95 o
5 3 0 5057.50 4845.21 98.93 o
6 3 0 5040.56 5215.44 165.06 o
0 4 0 62632.66 65641.09 1016.04 o
1 4 0 231.05 272.76 11.89 o
2 4 0 387.81 391.88 12.93 o
3 4 0 34.20 49.66 8.68 o
4 4 0 25321.75 24663.29 409.15 o
5 4 0 8.02 6.77 13.47 o
6 4 0 64.54 87.33 24.79 o
1 5 0 7527.20 7602.95 105.65 o
2 5 0 21619.80 22373.80 254.83 o
3 5 0 16671.49 16444.98 194.69 o
4 5 0 33.59 47.55 13.80 o
5 5 0 2236.43 2201.51 82.36 o
6 5 0 2428.45 2697.70 112.99 o
0 6 0 135.52 164.30 14.65 o
1 6 0 17221.44 17594.43 227.42 o
2 6 0 27.85 27.82 8.35 o
3 6 0 23616.79 23595.76 302.92 o
4 6 0 49.87 77.58 16.36 o
5 6 0 7738.76 7621.00 162.74 o
6 6 0 2.08 38.90 25.45 o
1 7 0 7020.22 7061.79 105.20 o
2 7 0 15203.22 15078.86 202.19 o
3 7 0 8600.05 8657.96 138.59 o
4 7 0 111.10 134.95 22.53 o
5 7 0 2068.27 1987.42 90.92 o
6 7 0 3753.30 4033.13 148.68 o
0 8 0 63961.53 65872.77 1077.93 o
1 8 0 33.76 35.37 8.53 o
2 8 0 5.91 35.26 8.75 o
3 8 0 4.72 18.72 8.34 o
4 8 0 17957.61 17525.92 393.04 o
5 8 0 74.30 71.46 34.54 o
6 8 0 2.14 12.94 24.01 o
1 9 0 8942.52 8398.78 232.84 o
2 9 0 15395.98 15151.10 237.03 o
3 9 0 5337.13 5315.17 92.58 o
4 9 0 105.53 166.76 33.75 o
5 9 0 4031.65 4147.47 146.91 o
0 10 0 23.98 83.33 34.25 o
1 10 0 14217.68 13769.46 520.24 o
2 10 0 61.66 71.46 12.71 o
3 10 0 5670.97 5767.32 113.86 o
4 10 0 51.74 64.88 41.72 o
5 10 0 8506.29 8484.99 451.99 o
1 11 0 5848.22 5938.78 116.72 o
2 11 0 10563.69 10599.44 161.19 o
3 11 0 4664.79 4717.31 101.40 o
4 11 0 1.49 28.09 22.32 o
5 11 0 2147.19 2282.09 116.61 o
0 12 0 38318.68 38178.34 785.12 o
1 12 0 47.80 61.78 15.36 o
2 12 0 144.93 165.48 24.91 o
3 12 0 13.63 19.72 23.11 o
4 12 0 14998.95 15083.21 363.92 o
1 13 0 3283.11 3079.73 92.99 o
2 13 0 6664.61 6724.91 205.54 o
3 13 0 5395.74 5617.16 238.54 o
4 13 0 43.43 53.38 26.94 o
0 14 0 187.15 182.73 33.68 o
1 14 0 7853.62 7463.00 171.64 o
2 14 0 6.70 32.91 22.65 o
3 14 0 6949.68 7329.89 219.79 o
1 15 0 2772.53 2784.45 93.31 o
2 15 0 8865.69 8496.82 196.19 o
3 15 0 2717.77 2880.67 124.17 o
0 16 0 12064.29 12054.15 444.61 o
1 16 0 98.47 56.42 26.43 o
2 16 0 8.85 35.75 20.06 o
-5 0 1 6911.31 6836.13 178.62 o
-3 0 1 41993.02 42182.12 810.87 o
-1 0 1 16467.82 17492.44 711.98 o
1 0 1 62898.96 65784.55 1523.84 o
3 0 1 6759.83 6290.31 148.14 o
5 0 1 15006.99 14693.65 326.76 o
-6 1 1 6454.73 6599.97 131.19 o
-5 1 1 9664.10 9233.01 158.63 o
-4 1 1 1350.11 1256.15 38.83 o
-3 1 1 6872.54 6843.14 111.66 o
-2 1 1 5159.66 5167.74 72.02 o
-1 1 1 21564.78 22824.25 305.88 o
0 1 1 3992.42 4390.90 91.13 o
1 1 1 9840.70 10253.68 142.60 o
2 1 1 22459.30 21956.15 302.30 o
3 1 1 10370.23 9904.34 152.61 o
4 1 1 2059.85 1945.38 50.15 o
5 1 1 1769.82 1732.39 52.10 o
6 1 1 6369.90 6544.59 168.71 o
-6 2 1 768.48 809.46 42.21 o
-5 2 1 2.53 2.42 12.06 o
-4 2 1 25173.46 24897.21 373.62 o
-3 2 1 43.20 54.75 10.64 o
-2 2 1 2317.55 2263.10 33.97 o
-1 2 1 8.26 6.03 5.78 o
0 2 1 77008.33 73844.79 897.80 o
1 2 1 5.40 8.32 6.14 o
2 2 1 5898.31 5567.86 88.56 o
3 2 1 18.67 22.74 8.14 o
4 2 1 26285.58 25566.00 365.92 o
5 2 1 3.52 19.85 12.85 o
6 2 1 1593.60 1612.02 54.82 o
-6 3 1 4270.23 4216.19 111.21 o
-5 3 1 10291.08 10041.01 170.52 o
-4 3 1 1089.50 1027.00 35.08 o
-3 3 1 4652.06 4549.39 62.44 o
-2 3 1 23597.52 23949.09 268.74 o
-1 3 1 41856.71 44734.89 538.65 o
0 3 1 390.49 415.01 14.51 o
1 3 1 3278.86 3197.79 42.49 o
2 3 1 47773.63 48916.76 654.59 o
3 3 1 18399.39 18031.69 230.39 o
4 3 1 1546.25 1519.05 43.18 o
5 3 1 1766.99 1724.63 73.32 o
6 3 1 6074.02 6010.29 208.62 o
-6 4 1 0.55 11.29 19.92 o
-5 4 1 6161.75 6079.31 146.99 o
-4 4 1 0.58 17.05 14.01 o
-3 4 1 30915.22 30972.24 349.29 o
-2 4 1 155.52 151.81 9.38 o
-1 4 1 25054.27 26615.25 296.30 o
0 4 1 3.47 -5.22 5.22 o
1 4 1 9886.63 9791.53 128.34 o
2 4 1 39.13 34.59 6.13 o
3 4 1 11426.69 11507.50 153.86 o
4 4 1 1.73 9.35 13.61 o
5 4 1 11339.86 11286.75 217.34 o
6 4 1 0.11 48.47 24.95 o
-6 5 1 4904.24 4768.02 121.65 o
-5 5 1 3885.91 3547.74 97.29 o
-4 5 1 873.72 857.00 38.52 o
-3 5 1 7545.52 7486.79 97.74 o
-2 5 1 18861.95 18500.59 236.81 o
-1 5 1 17138.79 17770.96 226.18 o
0 5 1 2104.23 2036.94 32.49 o
1 5 1 4164.16 4081.89 63.81 o
2 5 1 24306.33 24406.42 276.78 o
3 5 1 15814.75 15607.89 357.24 o
4 5 1 2036.31 1873.79 57.43 o
5 5 1 1374.12 1267.85 69.51 o
6 5 1 3757.88 4045.54 148.01 o
-6 6 1 619.38 635.70 61.51 o
-5 6 1 12.43 29.37 16.06 o
-4 6 1 21683.11 21616.09 370.78 o
-3 6 1 21.05 30.48 8.35 o
-2 6 1 2051.97 2048.39 58.30 o
-1 6 1 42.87 38.73 8.20 o
0 6 1 69341.04 70293.63 768.68 o
1 6 1 39.37 32.76 8.12 o
2 6 1 2596.96 2459.13 39.77 o
3 6 1 7.37 18.30 6.75 o
4 6 1 37494.88 36855.70 851.72 o
5 6 1 19.23 15.96 38.18 o
6 6 1 1168.60 1337.44 109.82 o
-6 7 1 4268.88 4575.69 159.08 o
-5 7 1 5994.85 5778.16 135.14 o
-4 7 1 347.87 387.58 31.07 o
-3 7 1 6660.17 6516.58 117.99 o
-2 7 1 9051.04 8949.53 128.99 o
-1 7 1 15254.61 15273.29 203.09 o
0 7 1 494.89 528.39 15.85 o
1 7 1 5634.65 5702.43 88.98 o
2 7 1 14577.60 14877.83 200.49 o
3 7 1 10483.74 10531.51 198.80 o
4 7 1 1341.18 1320.77 68.46 o
5 7 1 1198.30 1189.40 77.25 o
6 7 1 3468.40 3806.63 144.21 o
-6 8 1 9.23 19.13 27.26 o
-5 8 1 5568.75 5175.01 164.16 o
-4 8 1 183.47 199.64 24.91 o
-3 8 1 14055.63 14033.06 195.09 o
-2 8 1 12.03 22.70 8.65 o
-1 8 1 13221.78 13053.28 179.19 o
0 8 1 162.97 158.54 11.46 o
1 8 1 21312.40 21785.42 283.63 o
2 8 1 9.63 19.73 8.37 o
3 8 1 5704.19 5615.96 93.44 o
4 8 1 66.43 77.74 25.70 o
5 8 1 11492.19 11589.51 295.93 o
-5 9 1 8272.19 7935.75 476.19 o
-4 9 1 455.87 535.85 45.25 o
-3 9 1 1921.11 1818.46 45.70 o
-2 9 1 10275.92 10055.05 148.12 o
-1 9 1 17369.84 17883.10 467.50 o
0 9 1 1953.19 1911.52 46.38 o
1 9 1 3587.93 3503.23 65.51 o
2 9 1 21096.09 21977.59 291.65 o
3 9 1 5975.02 5922.48 114.01 o
4 9 1 1071.72 1085.07 67.13 o
5 9 1 1678.50 1787.62 92.28 o
-5 10 1 83.08 127.91 34.69 o
-4 10 1 14570.71 14805.06 347.62 o
-3 10 1 166.41 144.69 16.56 o
-2 10 1 547.91 615.54 27.74 o
-1 10 1 260.79 241.00 18.40 o
0 10 1 33625.31 34065.95 566.36 o
1 10 1 71.72 66.08 11.87 o
2 10 1 2099.11 1931.52 78.92 o
3 10 1 49.81 49.23 14.06 o
4 10 1 12105.22 12080.78 301.44 o
5 10 1 16.46 69.75 28.91 o
-5 11 1 4443.07 4468.76 306.34 o
-4 11 1 775.31 719.36 61.13 o
-3 11 1 3057.62 2958.95 74.36 o
-2 11 1 4593.92 4679.09 122.41 o
-1 11 1 10103.66 10014.88 173.08 o
0 11 1 675.86 757.07 41.41 o
1 11 1 3458.89 3304.90 92.49 o
2 11 1 7461.91 7383.53 136.56 o
3 11 1 7712.06 7415.73 279.52 o
4 11 1 495.19 528.34 57.44 o
5 11 1 958.98 1169.51 84.42 o
-4 12 1 58.00 75.52 27.40 o
-3 12 1 15971.32 16044.69 259.91 o
-2 12 1 12.05 60.87 15.63 o
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0 12 1 83.21 77.63 17.30 o
1 12 1 13825.41 13660.91 264.43 o
2 12 1 14.09 18.84 15.26 o
3 12 1 3682.87 3738.12 90.41 o
4 12 1 25.22 -0.84 24.57 o
-4 13 1 363.25 438.25 52.74 o
-3 13 1 1716.28 1714.74 68.50 o
-2 13 1 7640.49 7151.08 271.38 o
-1 13 1 4745.88 4628.09 103.59 o
0 13 1 834.05 792.15 47.34 o
1 13 1 993.03 974.14 54.06 o
2 13 1 8441.83 8229.29 184.59 o
3 13 1 5111.03 5123.23 170.31 o
4 13 1 800.43 975.42 75.32 o
-3 14 1 88.75 89.58 29.11 o
-2 14 1 1344.31 1384.87 68.55 o
-1 14 1 156.68 148.27 22.40 o
0 14 1 11267.60 10638.37 223.65 o
1 14 1 160.69 137.24 30.45 o
2 14 1 1380.66 1391.17 63.61 o
3 14 1 0.35 25.57 25.42 o
-3 15 1 1538.98 1565.80 86.59 o
-2 15 1 4921.73 5001.27 135.73 o
-1 15 1 6684.18 6198.01 190.15 o
0 15 1 94.86 108.22 24.75 o
1 15 1 1103.18 1164.74 61.68 o
2 15 1 6423.10 6431.17 294.40 o
3 15 1 5182.56 5409.97 184.75 o
-2 16 1 9.91 42.37 23.37 o
-1 16 1 2625.87 2417.10 109.18 o
0 16 1 142.25 161.72 35.70 o
1 16 1 5308.04 5530.84 217.35 o
2 16 1 23.17 36.76 21.26 o
0 17 1 917.88 956.63 154.60 o
-6 0 2 4154.66 3943.59 131.37 o
-4 0 2 29946.45 29936.10 597.96 o
-2 0 2 10020.64 10208.58 211.54 o
0 0 2 61325.74 62749.35 1170.99 o
2 0 2 12882.40 13257.78 268.94 o
4 0 2 21440.85 21452.87 624.30 o
6 0 2 5417.76 5669.71 167.72 o
-7 1 2 380.68 371.27 33.74 o
-6 1 2 7446.44 7178.05 139.88 o
-5 1 2 11930.13 11186.99 185.71 o
-4 1 2 3830.76 3553.59 85.33 o
-3 1 2 1909.19 1814.00 34.46 o
-2 1 2 8523.38 8540.24 112.77 o
-1 1 2 40142.07 43134.59 664.98 o
0 1 2 12442.74 13450.44 214.30 o
1 1 2 2769.89 2940.22 63.66 o
2 1 2 14737.48 14590.15 207.44 o
3 1 2 11041.23 10667.23 163.14 o
4 1 2 4205.86 4060.44 81.63 o
5 1 2 552.32 558.62 39.82 o
6 1 2 5161.93 5228.39 140.19 o
-6 2 2 3.73 -9.37 14.55 o
-5 2 2 2325.37 2120.84 58.62 o
-4 2 2 0.12 7.03 9.07 o
-3 2 2 30663.85 30674.45 378.74 o
-2 2 2 14.95 18.62 5.72 o
-1 2 2 7082.84 7325.14 124.97 o
0 2 2 4.74 18.94 11.10 o
1 2 2 43848.70 46560.04 619.44 o
2 2 2 18.88 27.79 7.13 o
3 2 2 1945.85 1773.09 42.57 o
4 2 2 1.31 27.12 13.22 o
5 2 2 11404.31 11198.84 305.06 o
6 2 2 2.22 15.16 22.26 o
-6 3 2 5747.01 5720.06 137.36 o
-5 3 2 11937.63 11356.90 187.46 o
-4 3 2 4176.28 3981.27 97.84 o
-3 3 2 970.22 1010.25 31.18 o
-2 3 2 17648.85 18309.62 258.07 o
-1 3 2 86023.08 88782.89 1059.30 o
0 3 2 5494.87 5629.58 98.23 o
1 3 2 39.93 49.21 7.53 o
2 3 2 22950.03 23137.47 319.89 o
3 3 2 23396.59 23442.37 331.02 o
4 3 2 3929.23 3954.29 93.42 o
5 3 2 351.88 314.62 31.65 o
6 3 2 5492.75 5649.11 174.07 o
-6 4 2 1815.76 1788.36 67.14 o
-5 4 2 6.27 4.87 17.20 o
-4 4 2 23002.91 22308.02 323.13 o
-3 4 2 0.49 23.78 7.27 o
-2 4 2 16418.85 16936.19 216.44 o
-1 4 2 182.64 155.22 8.77 o
0 4 2 13549.65 13883.46 177.51 o
1 4 2 3.01 -5.47 5.47 o
2 4 2 14792.85 14817.60 189.39 o
3 4 2 56.58 60.62 7.95 o
4 4 2 18859.46 18892.64 326.11 o
5 4 2 0.29 20.35 21.38 o
6 4 2 4418.24 4473.27 152.49 o
-6 5 2 5582.53 5462.13 134.83 o
-5 5 2 7236.16 6863.97 149.21 o
-4 5 2 2655.08 2505.61 99.40 o
-3 5 2 1309.48 1284.16 30.67 o
-2 5 2 17527.12 18230.06 234.10 o
-1 5 2 41390.59 42903.77 473.51 o
0 5 2 4632.81 4446.84 67.51 o
1 5 2 766.92 759.82 18.12 o
2 5 2 11045.22 10791.45 143.23 o
3 5 2 18707.51 18849.42 242.24 o
4 5 2 4309.31 4321.91 132.61 o
5 5 2 404.99 375.54 54.42 o
6 5 2 2378.54 2684.48 140.72 o
-6 6 2 13.19 22.51 17.34 o
-5 6 2 1481.32 1484.65 57.52 o
-4 6 2 32.81 40.66 14.56 o
-3 6 2 49669.94 48423.29 1021.66 o
-2 6 2 138.23 126.89 15.54 o
-1 6 2 2240.96 2154.18 36.83 o
0 6 2 11.04 4.47 5.88 o
1 6 2 50568.61 51597.36 570.55 o
2 6 2 8.72 14.72 4.71 o
3 6 2 1198.80 1127.33 56.70 o
4 6 2 0.49 17.55 19.81 o
5 6 2 11078.14 10979.78 355.35 o
6 6 2 6.90 31.66 27.42 o
-6 7 2 5361.38 5403.56 176.87 o
-5 7 2 7187.21 6792.58 152.41 o
-4 7 2 2628.26 2610.58 86.70 o
-3 7 2 1231.49 1268.79 33.94 o
-2 7 2 11954.14 11908.30 164.85 o
-1 7 2 22852.24 23176.15 267.07 o
0 7 2 7075.77 6988.61 102.89 o
1 7 2 347.72 352.08 17.85 o
2 7 2 11377.04 11086.92 155.60 o
3 7 2 10022.82 10301.36 205.63 o
4 7 2 4171.64 4128.96 177.92 o
5 7 2 162.33 239.43 39.63 o
6 7 2 3733.67 3807.79 171.33 o
-6 8 2 1935.22 1957.85 98.65 o
-5 8 2 0.32 20.67 16.92 o
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-3 8 2 211.12 209.90 17.29 o
-2 8 2 7300.40 7262.32 111.90 o
-1 8 2 4.20 23.83 11.85 o
0 8 2 22437.63 22823.29 294.42 o
1 8 2 179.51 199.87 15.09 o
2 8 2 10496.60 10509.90 151.85 o
3 8 2 2.82 0.63 14.70 o
4 8 2 8962.33 9028.92 237.00 o
5 8 2 106.89 182.86 45.96 o
-5 9 2 11159.47 11127.92 286.23 o
-4 9 2 3551.15 3512.82 96.37 o
-3 9 2 691.12 696.11 28.24 o
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-1 9 2 30216.08 30967.02 395.53 o
0 9 2 4406.38 4090.55 125.26 o
1 9 2 863.24 775.70 41.38 o
2 9 2 11663.42 11114.95 446.20 o
3 9 2 11115.68 11226.55 245.90 o
4 9 2 1342.99 1348.71 74.85 o
5 9 2 190.97 191.26 38.09 o
-5 10 2 1597.98 1482.30 82.28 o
-4 10 2 38.15 70.16 20.28 o
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-2 10 2 19.83 41.61 17.00 o
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0 10 2 57.38 42.61 13.35 o
1 10 2 25949.28 26438.89 386.63 o
2 10 2 82.41 77.71 15.16 o
3 10 2 481.34 464.58 31.08 o
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5 10 2 7006.00 7720.74 576.18 o
-5 11 2 4798.50 4680.24 161.41 o
-4 11 2 2022.90 2088.46 179.40 o
-3 11 2 481.88 488.77 28.66 o
-2 11 2 8002.91 7476.10 129.06 o
-1 11 2 10308.06 9901.90 172.30 o
0 11 2 4710.92 4474.50 95.64 o
1 11 2 442.43 406.36 35.07 o
2 11 2 7638.66 7772.75 143.95 o
3 11 2 5190.63 5397.19 113.52 o
4 11 2 2791.58 2882.84 118.16 o
5 11 2 328.79 400.29 54.33 o
-5 12 2 12.96 -7.48 38.77 o
-4 12 2 8954.29 8999.29 243.02 o
-3 12 2 66.03 58.52 15.50 o
-2 12 2 5224.78 5063.32 152.07 o
-1 12 2 38.87 22.69 13.19 o
0 12 2 13882.04 13624.86 559.48 o
1 12 2 75.96 79.56 20.75 o
2 12 2 5010.60 5098.81 129.84 o
3 12 2 5.30 28.59 18.55 o
4 12 2 10065.80 9928.06 270.61 o
-4 13 2 799.22 883.29 69.18 o
-3 13 2 533.27 510.79 41.99 o
-2 13 2 5326.85 5314.31 115.59 o
-1 13 2 11727.00 11412.74 207.55 o
0 13 2 1054.20 1000.06 61.20 o
1 13 2 508.27 517.98 48.77 o
2 13 2 3348.85 3264.46 100.43 o
3 13 2 7672.73 7876.14 232.91 o
4 13 2 1170.46 1266.99 83.26 o
-4 14 2 78.03 141.12 55.50 o
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