#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/32/2223252.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_2223252_Fobs
loop_
_publ_author_name
'Li, Dacheng'
'Liu, Ying'
'Wei, Peihai'
'Hu, Bo'
'Zhang, Xiutang'
_publ_section_title
;
 Tetra-\m-oxido-tetrakis{dioxido[3-(2-pyridyl)-1<i>H</i>-pyrazole]molybdenum(VI)}
;
_journal_coeditor_code           ZQ2001
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1074
_journal_volume                  65
_journal_year                    2009
_space_group_IT_number           86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   14.4412
_cell_length_b                   14.4412
_cell_length_c                   9.0943
_exptl_crystal_F_000             1136.00
_reflns_d_resolution_high        0.8412
_[local]_cod_data_source_file    zq2001Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 090721e in P4(2)/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            485.01
_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'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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
1 1 0 34087.09 34215.18 837.26 o
0 2 0 11620.09 12715.79 255.74 o
2 2 0 222.99 185.80 22.80 o
-1 3 0 10635.93 11549.42 294.01 o
1 3 0 55172.00 53149.01 814.25 o
3 3 0 8087.99 7923.31 233.25 o
-2 4 0 24866.99 25718.50 308.28 o
0 4 0 235237.61 223444.70 7850.72 o
2 4 0 4251.44 3826.73 68.28 o
4 4 0 19723.98 18206.33 273.90 o
-3 5 0 57645.85 57288.34 827.17 o
-1 5 0 8200.71 8785.41 116.06 o
1 5 0 60238.45 63049.60 627.91 o
3 5 0 3.94 -10.05 10.05 o
5 5 0 352.55 336.73 23.64 o
-4 6 0 2955.16 3315.42 106.82 o
-2 6 0 3.51 -2.04 7.60 o
0 6 0 5763.98 5759.71 83.38 o
2 6 0 7376.80 7267.46 103.05 o
4 6 0 5925.57 5926.52 107.40 o
6 6 0 12364.19 12618.14 190.52 o
-5 7 0 0.28 -5.69 16.05 o
-3 7 0 12728.32 12958.16 207.15 o
-1 7 0 30.12 59.58 64.26 o
1 7 0 66712.09 67538.12 693.76 o
3 7 0 159.27 188.69 71.14 o
5 7 0 42528.20 42796.05 521.28 o
7 7 0 1632.44 1700.90 82.32 o
-6 8 0 21025.49 21192.53 383.81 o
-4 8 0 4559.68 4506.19 240.90 o
-2 8 0 43185.93 42976.54 523.59 o
0 8 0 42874.32 45666.76 541.52 o
2 8 0 22691.95 22835.69 264.41 o
4 8 0 3682.25 3391.57 256.21 o
6 8 0 7378.38 7530.41 177.03 o
8 8 0 1037.69 1028.74 68.03 o
-7 9 0 16057.44 16432.98 331.67 o
-5 9 0 9663.47 9864.46 226.62 o
-3 9 0 19218.61 19065.41 349.64 o
-1 9 0 12721.68 13078.65 212.39 o
1 9 0 14995.55 15849.15 299.25 o
3 9 0 3.56 -6.42 12.75 o
5 9 0 1103.34 1045.78 61.29 o
7 9 0 1028.40 815.72 61.42 o
9 9 0 8074.49 8010.28 213.92 o
-8 10 0 22.52 -1.96 27.94 o
-6 10 0 3774.49 3860.96 137.80 o
-4 10 0 34.70 4.42 23.96 o
-2 10 0 749.80 732.76 44.34 o
0 10 0 2192.38 2161.78 74.17 o
2 10 0 10837.61 10961.38 195.43 o
4 10 0 2.75 21.90 17.42 o
6 10 0 19124.29 19417.83 290.34 o
8 10 0 1732.01 1640.40 90.07 o
10 10 0 9138.56 9473.20 250.25 o
-9 11 0 200.62 129.21 62.73 o
-7 11 0 391.62 268.53 53.58 o
-5 11 0 2279.55 2169.11 103.64 o
-3 11 0 1183.01 1010.39 55.30 o
-1 11 0 11469.18 11391.83 260.30 o
1 11 0 13060.99 13739.15 243.74 o
3 11 0 7957.83 8299.55 192.58 o
5 11 0 5837.58 6118.60 143.00 o
7 11 0 2551.57 2457.75 128.36 o
9 11 0 3163.80 3086.78 130.15 o
11 11 0 198.30 124.47 79.05 o
-10 12 0 505.36 470.38 73.74 o
-8 12 0 363.82 311.63 59.59 o
-6 12 0 6545.82 6198.06 193.49 o
-4 12 0 596.58 637.31 112.30 o
-2 12 0 10555.36 10732.67 206.03 o
0 12 0 594.68 616.60 91.33 o
2 12 0 5578.10 5706.93 139.70 o
4 12 0 0.21 -21.45 21.45 o
6 12 0 643.26 728.94 60.66 o
8 12 0 244.36 268.76 87.08 o
10 12 0 1221.79 1056.95 128.98 o
12 12 0 17.71 -6.23 43.90 o
-11 13 0 1.80 40.40 64.99 o
-9 13 0 3816.82 4025.63 166.67 o
-7 13 0 377.96 256.66 60.01 o
-5 13 0 4238.51 4143.48 230.11 o
-3 13 0 557.27 496.63 87.45 o
-1 13 0 2915.01 2777.87 97.63 o
1 13 0 438.74 368.22 72.20 o
3 13 0 1017.43 943.88 58.54 o
5 13 0 1888.63 1863.83 80.90 o
7 13 0 3196.26 3162.57 157.34 o
9 13 0 4772.83 5381.08 197.79 o
11 13 0 1710.16 1800.74 173.15 o
-8 14 0 968.78 920.25 158.97 o
-6 14 0 193.29 156.53 52.63 o
-4 14 0 311.27 267.33 60.68 o
-2 14 0 1138.85 968.58 61.75 o
0 14 0 445.08 380.99 50.21 o
2 14 0 5210.81 5395.01 202.86 o
4 14 0 555.39 600.56 74.01 o
6 14 0 8556.17 9200.42 351.57 o
8 14 0 28.47 -9.84 44.50 o
-7 15 0 365.15 364.06 71.81 o
-5 15 0 1957.88 1751.98 164.49 o
-3 15 0 202.51 181.70 76.16 o
-1 15 0 8109.14 7945.40 190.35 o
1 15 0 2818.19 2723.50 143.83 o
3 15 0 4704.01 4815.18 144.32 o
5 15 0 565.45 656.41 71.26 o
7 15 0 1649.48 1569.25 158.72 o
-6 16 0 1395.28 1387.74 110.29 o
-4 16 0 2836.40 2975.50 149.05 o
-2 16 0 1713.88 1768.74 90.93 o
0 16 0 1394.14 1417.69 82.56 o
2 16 0 1052.85 957.28 89.80 o
4 16 0 344.44 310.45 53.94 o
6 16 0 7.01 -26.37 46.96 o
-1 17 0 1330.15 1332.21 86.79 o
1 17 0 12.59 -34.92 34.92 o
0 1 1 48817.87 49547.52 393.60 o
1 1 1 1026.07 927.54 20.27 o
-1 2 1 3809.29 3750.13 64.56 o
0 2 1 903.15 1035.15 15.99 o
1 2 1 487.84 450.89 26.77 o
2 2 1 1755.93 1773.78 26.43 o
-2 3 1 14507.37 14965.81 146.02 o
-1 3 1 208.64 222.31 9.65 o
0 3 1 45731.25 45141.00 394.93 o
1 3 1 155.10 182.67 16.64 o
2 3 1 19747.36 20603.24 194.16 o
3 3 1 115.05 121.97 10.51 o
-3 4 1 11041.05 9834.11 182.64 o
-2 4 1 2818.93 3018.07 47.74 o
-1 4 1 2438.54 2635.63 48.71 o
0 4 1 8805.70 9276.37 78.93 o
1 4 1 28047.61 28123.99 218.36 o
2 4 1 94.13 109.23 9.80 o
3 4 1 6.34 6.70 5.96 o
4 4 1 400.96 384.94 16.56 o
-4 5 1 7507.83 7457.69 87.25 o
-3 5 1 93.42 87.20 9.58 o
-2 5 1 5094.86 4686.54 56.24 o
-1 5 1 709.69 589.25 17.16 o
0 5 1 17073.56 17535.68 270.27 o
1 5 1 46.35 44.72 7.21 o
2 5 1 70.21 121.86 13.51 o
3 5 1 4088.48 4103.79 56.39 o
4 5 1 41.53 53.96 9.54 o
5 5 1 1689.67 1623.68 34.38 o
-5 6 1 32.94 2.87 10.08 o
-4 6 1 82.80 56.07 12.44 o
-3 6 1 3500.25 3484.88 59.52 o
-2 6 1 5441.19 5800.09 79.23 o
-1 6 1 1103.17 1130.85 25.80 o
0 6 1 177.60 230.85 23.49 o
1 6 1 8827.62 9141.11 85.28 o
2 6 1 4267.56 4268.44 54.30 o
3 6 1 52.53 48.14 9.24 o
4 6 1 0.59 9.07 8.37 o
5 6 1 27055.84 27618.99 249.90 o
6 6 1 4101.86 4059.29 67.39 o
-6 7 1 1576.98 1540.25 37.04 o
-5 7 1 1522.66 1378.37 32.28 o
-4 7 1 4314.77 4469.11 60.77 o
-3 7 1 55.17 84.70 22.30 o
-2 7 1 16304.41 16573.38 152.41 o
-1 7 1 157.08 149.28 26.69 o
0 7 1 41241.54 43473.61 435.60 o
1 7 1 617.85 568.59 29.91 o
2 7 1 22844.81 22833.89 233.81 o
3 7 1 110.25 113.60 13.16 o
4 7 1 17630.21 17929.62 236.18 o
5 7 1 117.06 105.92 15.80 o
6 7 1 8485.81 8296.71 137.67 o
7 7 1 177.25 149.32 30.54 o
-7 8 1 16691.62 16740.81 277.60 o
-6 8 1 379.64 428.54 31.22 o
-5 8 1 4063.03 3859.97 72.23 o
-4 8 1 508.24 522.29 27.30 o
-3 8 1 15344.22 15400.71 195.59 o
-2 8 1 400.62 456.55 21.77 o
-1 8 1 10211.32 10091.84 108.12 o
0 8 1 2153.40 2180.26 40.63 o
1 8 1 27909.03 28428.99 232.25 o
2 8 1 77.86 62.16 11.20 o
3 8 1 1179.38 1098.88 29.13 o
4 8 1 914.15 819.77 26.18 o
5 8 1 4572.26 4287.14 69.37 o
6 8 1 157.35 145.27 24.45 o
7 8 1 547.55 492.52 42.90 o
8 8 1 1326.42 1326.12 54.22 o
-8 9 1 272.33 219.46 46.52 o
-7 9 1 2.64 -11.09 19.43 o
-6 9 1 22974.56 23684.74 336.99 o
-5 9 1 696.67 704.27 43.64 o
-4 9 1 12.03 19.59 29.96 o
-3 9 1 135.09 105.86 26.04 o
-2 9 1 6335.77 6180.06 95.40 o
-1 9 1 162.28 163.34 16.11 o
0 9 1 195.76 228.96 21.87 o
1 9 1 1196.82 1252.55 33.23 o
2 9 1 1.94 18.43 9.42 o
3 9 1 2262.83 2307.18 43.55 o
4 9 1 295.19 270.94 21.85 o
5 9 1 12.62 -5.71 10.53 o
6 9 1 1494.83 1389.08 40.52 o
7 9 1 1362.02 1358.24 47.06 o
8 9 1 1527.80 1468.38 58.73 o
9 9 1 10.40 3.53 21.81 o
-9 10 1 6193.20 6138.42 134.43 o
-8 10 1 437.71 383.05 42.27 o
-7 10 1 336.07 262.10 35.21 o
-6 10 1 97.06 57.68 25.20 o
-5 10 1 1649.93 1686.91 61.97 o
-4 10 1 707.17 637.41 41.91 o
-3 10 1 313.07 266.79 28.14 o
-2 10 1 390.97 369.83 27.89 o
-1 10 1 1078.59 1062.95 37.08 o
0 10 1 64.18 29.73 14.61 o
1 10 1 4508.41 4546.35 91.21 o
2 10 1 349.43 341.75 24.06 o
3 10 1 3600.15 3710.66 64.31 o
4 10 1 82.36 51.38 14.11 o
5 10 1 9804.37 10024.93 145.60 o
6 10 1 850.48 789.45 31.47 o
7 10 1 1696.00 1576.49 57.33 o
8 10 1 314.15 285.89 37.86 o
9 10 1 9779.47 9909.80 177.35 o
10 10 1 20.83 -11.81 24.97 o
-10 11 1 881.06 844.92 75.05 o
-9 11 1 10.17 -23.08 23.08 o
-8 11 1 15.59 8.51 23.52 o
-7 11 1 1055.46 928.83 51.13 o
-6 11 1 910.20 909.99 51.61 o
-5 11 1 8.50 -17.65 17.65 o
-4 11 1 864.87 781.62 44.97 o
-3 11 1 400.91 353.29 33.43 o
-2 11 1 6199.83 6217.31 160.29 o
-1 11 1 12.34 2.23 14.89 o
0 11 1 27.09 -4.28 14.24 o
1 11 1 36.84 4.94 15.63 o
2 11 1 13207.55 13555.35 165.09 o
3 11 1 127.64 119.37 23.96 o
4 11 1 763.45 712.79 35.95 o
5 11 1 45.31 28.04 17.03 o
6 11 1 7874.28 8017.86 135.72 o
7 11 1 88.72 63.99 22.77 o
8 11 1 140.17 81.57 28.45 o
9 11 1 153.55 101.11 31.73 o
10 11 1 682.83 727.79 59.25 o
11 11 1 406.35 362.72 48.69 o
-11 12 1 168.04 86.34 48.71 o
-10 12 1 814.37 888.68 68.29 o
-9 12 1 2809.31 2806.33 94.47 o
-8 12 1 1200.95 1158.13 60.52 o
-7 12 1 695.80 627.18 55.33 o
-6 12 1 263.60 275.46 39.94 o
-5 12 1 8564.51 8521.06 163.02 o
-4 12 1 796.18 742.62 64.76 o
-3 12 1 265.28 254.82 41.04 o
-2 12 1 521.09 481.32 36.16 o
-1 12 1 14189.85 14259.70 176.50 o
0 12 1 37.91 24.26 18.29 o
1 12 1 2876.52 2869.83 67.92 o
2 12 1 584.11 474.82 54.78 o
3 12 1 3260.39 3286.98 73.03 o
4 12 1 145.68 105.72 22.71 o
5 12 1 261.81 241.76 42.64 o
6 12 1 496.88 484.11 41.82 o
7 12 1 5.41 -15.01 26.77 o
8 12 1 520.40 501.17 57.89 o
9 12 1 277.40 223.01 45.60 o
10 12 1 165.37 95.17 44.14 o
11 12 1 432.99 413.98 79.71 o
12 12 1 598.27 588.12 61.50 o
-11 13 1 91.02 40.63 35.99 o
-10 13 1 2283.26 2226.67 89.95 o
-9 13 1 82.66 100.65 36.28 o
-8 13 1 3357.90 3328.88 105.21 o
-7 13 1 61.45 30.14 27.77 o
-6 13 1 5727.51 5710.86 192.73 o
-5 13 1 76.04 44.88 28.19 o
-4 13 1 1508.32 1480.70 65.41 o
-3 13 1 652.10 648.06 74.00 o
-2 13 1 1112.10 1074.51 44.08 o
-1 13 1 469.71 491.29 38.07 o
0 13 1 167.29 152.50 26.05 o
1 13 1 2468.30 2479.92 65.41 o
2 13 1 136.70 102.74 23.34 o
3 13 1 89.59 66.12 22.66 o
4 13 1 97.85 76.11 22.97 o
5 13 1 1011.50 1005.43 45.01 o
6 13 1 2125.11 2166.03 71.06 o
7 13 1 318.71 329.41 50.96 o
8 13 1 50.79 -1.56 28.34 o
9 13 1 289.00 263.23 63.16 o
10 13 1 5694.77 6126.78 297.61 o
11 13 1 19.28 9.85 47.92 o
-9 14 1 2772.18 2754.12 101.55 o
-8 14 1 279.05 264.95 51.47 o
-7 14 1 77.92 29.64 31.08 o
-6 14 1 222.30 136.79 36.80 o
-5 14 1 373.44 375.12 45.43 o
-4 14 1 596.22 546.94 53.55 o
-3 14 1 128.87 59.85 28.65 o
-2 14 1 1.48 -17.88 17.88 o
-1 14 1 1855.95 1844.62 59.31 o
0 14 1 214.60 218.43 29.55 o
1 14 1 774.82 799.40 47.91 o
2 14 1 24.20 -2.64 21.36 o
3 14 1 4653.23 4878.12 130.38 o
4 14 1 345.51 377.19 37.69 o
5 14 1 1647.49 1531.03 66.52 o
6 14 1 579.25 583.70 75.05 o
7 14 1 3207.23 3452.70 110.64 o
8 14 1 13.51 18.05 38.69 o
9 14 1 2349.86 2393.68 239.48 o
-8 15 1 59.66 50.53 42.13 o
-7 15 1 797.50 840.27 70.22 o
-6 15 1 1493.24 1479.82 74.65 o
-5 15 1 1.01 -26.79 26.79 o
-4 15 1 1189.85 1129.05 66.10 o
-3 15 1 365.09 330.69 47.34 o
-2 15 1 3192.58 3300.43 92.80 o
-1 15 1 189.35 184.99 31.82 o
0 15 1 1441.55 1468.13 55.97 o
1 15 1 51.02 4.84 23.63 o
2 15 1 6321.46 6698.70 131.69 o
3 15 1 14.21 4.92 23.90 o
4 15 1 1461.37 1424.43 57.01 o
5 15 1 171.77 109.65 33.87 o
6 15 1 3777.02 4252.52 172.16 o
7 15 1 12.90 -37.77 37.77 o
8 15 1 7.13 -36.22 40.02 o
-6 16 1 53.62 21.71 34.95 o
-5 16 1 4914.81 4756.38 135.10 o
-4 16 1 18.02 2.13 34.22 o
-3 16 1 243.54 194.57 43.12 o
-2 16 1 254.71 232.29 40.07 o
-1 16 1 6337.31 6370.62 178.04 o
0 16 1 85.77 94.30 32.14 o
1 16 1 47.89 34.12 28.99 o
2 16 1 518.44 545.44 60.15 o
3 16 1 1342.30 1289.10 55.19 o
4 16 1 260.33 244.90 37.18 o
5 16 1 1.01 -27.57 27.57 o
6 16 1 371.12 377.74 53.01 o
-1 17 1 256.87 332.52 45.40 o
0 17 1 323.01 303.68 45.47 o
1 17 1 590.07 617.08 62.27 o
0 0 2 67654.62 68356.27 1313.67 o
0 1 2 2296.81 2276.55 110.24 o
1 1 2 4018.04 3748.47 49.97 o
-1 2 2 42708.03 43471.04 539.87 o
0 2 2 116.36 112.58 7.14 o
1 2 2 13603.35 14493.60 119.67 o
2 2 2 390.28 397.02 13.58 o
-2 3 2 16503.80 16760.10 152.25 o
-1 3 2 309.72 403.53 11.38 o
0 3 2 2599.85 2680.31 37.95 o
1 3 2 16058.33 15350.10 158.92 o
2 3 2 3256.68 3285.14 62.27 o
3 3 2 292.39 185.49 23.70 o
-3 4 2 16.85 15.86 6.82 o
-2 4 2 5725.63 5554.07 70.70 o
-1 4 2 757.30 757.75 16.35 o
0 4 2 9090.46 8589.81 91.34 o
1 4 2 188.30 168.02 11.20 o
2 4 2 3838.75 3688.40 46.18 o
3 4 2 6337.85 6159.60 66.80 o
4 4 2 19.35 99.52 11.43 o
-4 5 2 0.91 0.86 6.84 o
-3 5 2 13323.36 12757.98 128.22 o
-2 5 2 2715.26 2516.59 38.00 o
-1 5 2 40.41 72.87 7.78 o
0 5 2 3721.88 3773.36 97.70 o
1 5 2 4132.88 3906.11 53.14 o
2 5 2 11641.56 11564.72 108.92 o
3 5 2 107.78 130.82 11.61 o
4 5 2 2700.97 2634.65 46.09 o
5 5 2 615.42 629.41 27.72 o
-5 6 2 5043.22 4972.00 70.71 o
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-3 6 2 202.51 192.78 15.63 o
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-1 6 2 17738.00 18043.45 173.68 o
0 6 2 161.29 144.96 11.24 o
1 6 2 125.90 157.76 15.52 o
2 6 2 8567.91 8810.90 91.56 o
3 6 2 6255.79 6385.27 74.46 o
4 6 2 4461.03 4225.38 70.71 o
5 6 2 8.11 5.62 9.69 o
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-6 7 2 798.08 803.26 33.46 o
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-1 7 2 1319.86 1276.77 43.28 o
0 7 2 7800.64 8127.67 81.68 o
1 7 2 28800.38 29252.77 297.30 o
2 7 2 669.68 727.10 46.84 o
3 7 2 10.59 9.68 9.81 o
4 7 2 704.31 766.73 42.59 o
5 7 2 19239.79 19593.84 179.46 o
6 7 2 7.60 -10.42 10.42 o
7 7 2 1805.70 1782.29 51.37 o
-7 8 2 1019.60 1034.64 41.12 o
-6 8 2 16488.52 16465.26 198.24 o
-5 8 2 1749.40 1739.94 63.57 o
-4 8 2 59.47 61.55 34.44 o
-3 8 2 1247.09 1168.48 42.65 o
-2 8 2 17982.90 17788.70 167.99 o
-1 8 2 788.29 848.79 34.56 o
0 8 2 3970.07 3942.48 51.33 o
1 8 2 13.72 1.38 8.83 o
2 8 2 11670.31 11705.90 166.76 o
3 8 2 2370.81 2227.21 42.91 o
4 8 2 141.77 124.44 15.56 o
5 8 2 1585.25 1679.15 43.28 o
6 8 2 2957.36 2875.94 53.01 o
7 8 2 6392.32 6350.45 106.96 o
8 8 2 44.56 25.58 18.39 o
-8 9 2 202.94 159.77 38.52 o
-7 9 2 7659.04 7436.97 195.01 o
-6 9 2 196.69 188.47 32.75 o
-5 9 2 5536.92 5422.50 112.62 o
-4 9 2 2651.38 2558.96 70.41 o
-3 9 2 6377.73 6395.93 101.65 o
-2 9 2 18.76 -1.21 10.66 o
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0 9 2 13414.95 13848.09 151.00 o
1 9 2 1555.23 1608.54 38.97 o
2 9 2 754.20 739.64 27.85 o
3 9 2 0.75 0.77 10.51 o
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5 9 2 716.43 687.20 27.37 o
6 9 2 307.52 297.06 33.03 o
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