#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/36/2233647.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_2233647_Fobs
loop_
_publ_author_name
'Ha, Kwang'
_publ_section_title
;
A second monoclinic polymorph of (pyridine-2-carboxaldehyde
oximato-\k^2^N,N')(pyridine-2-carboxaldehyde
oxime-\k^2^N,N')palladium(II) chloride
;
_journal_coeditor_code TK5047
_journal_issue 2
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m176
_journal_page_last m177
_journal_volume 68
_journal_year 2012
_space_group_IT_number 12
_symmetry_space_group_name_Hall '-C 2y'
_symmetry_space_group_name_H-M 'C 1 2/m 1'
_cell_angle_alpha 90.000
_cell_angle_beta 114.447
_cell_angle_gamma 90.000
_cell_length_a 14.0865
_cell_length_b 12.1439
_cell_length_c 8.2723
_exptl_crystal_F_000 760.00
_reflns_d_resolution_high 0.8096
_[local]_cod_data_source_file tk5047Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' [Pd(H-pyal2)]Cl'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 516.46
_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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 6786.27 6879.99 74.20 o
4 0 0 789.20 591.20 25.72 o
6 0 0 24429.60 24842.34 273.45 o
8 0 0 913.48 891.37 44.65 o
10 0 0 1582.49 1547.49 65.67 o
12 0 0 6877.44 7167.92 209.24 o
14 0 0 698.40 705.03 71.25 o
1 1 0 31423.35 33976.84 212.48 o
3 1 0 1456.36 1465.67 36.22 o
5 1 0 18200.19 17937.61 125.03 o
7 1 0 997.33 982.80 30.60 o
9 1 0 263.94 319.27 21.97 o
11 1 0 10234.19 10327.77 145.65 o
13 1 0 8.32 31.64 24.16 o
15 1 0 591.18 650.33 59.93 o
0 2 0 5486.50 6487.37 83.58 o
2 2 0 4550.28 5038.10 60.54 o
4 2 0 82.10 55.08 8.54 o
6 2 0 24164.51 24350.69 138.38 o
8 2 0 608.89 597.48 25.54 o
10 2 0 3960.96 4037.90 87.16 o
12 2 0 3857.33 3905.23 108.57 o
14 2 0 827.31 847.29 71.64 o
1 3 0 8850.31 9495.09 88.61 o
3 3 0 192.20 227.11 14.39 o
5 3 0 23551.19 23815.50 157.94 o
7 3 0 3531.56 3412.66 52.68 o
9 3 0 2258.52 2182.70 72.01 o
11 3 0 6235.79 6268.31 116.61 o
13 3 0 10.64 -0.12 15.53 o
15 3 0 931.41 913.80 91.03 o
0 4 0 10937.55 11399.13 152.40 o
2 4 0 10.24 12.04 10.62 o
4 4 0 16266.69 18383.75 164.66 o
6 4 0 18993.55 19677.89 157.10 o
8 4 0 315.08 311.64 18.71 o
10 4 0 2774.63 2729.66 87.53 o
12 4 0 660.18 703.20 50.93 o
14 4 0 274.68 275.08 88.56 o
1 5 0 8224.65 8811.47 104.71 o
3 5 0 736.46 763.11 36.77 o
5 5 0 18055.93 19878.07 191.78 o
7 5 0 1940.33 1820.00 50.10 o
9 5 0 701.95 731.16 46.22 o
11 5 0 2024.09 2224.52 104.69 o
13 5 0 36.50 81.34 39.29 o
0 6 0 20635.03 20778.89 256.76 o
2 6 0 4645.92 5525.04 89.93 o
4 6 0 797.49 607.80 36.50 o
6 6 0 8218.61 8135.94 132.27 o
8 6 0 10.62 22.42 23.81 o
10 6 0 3408.42 3603.45 134.76 o
12 6 0 2736.76 2621.52 121.35 o
14 6 0 104.93 122.38 89.81 o
1 7 0 7632.29 7656.05 130.93 o
3 7 0 11.24 17.47 8.73 o
5 7 0 6447.04 6337.37 123.08 o
7 7 0 1617.77 1641.44 98.09 o
9 7 0 1254.54 1237.85 91.69 o
11 7 0 6611.64 6954.78 197.59 o
13 7 0 90.88 76.54 38.38 o
0 8 0 28842.90 31598.57 370.57 o
2 8 0 403.39 365.24 28.16 o
4 8 0 1402.08 1438.80 56.10 o
6 8 0 7203.80 7260.00 142.43 o
8 8 0 58.13 35.37 32.02 o
10 8 0 1739.40 1814.67 102.70 o
12 8 0 2180.86 2063.77 115.08 o
1 9 0 11984.36 12788.66 172.40 o
3 9 0 243.50 217.19 26.74 o
5 9 0 5295.32 5407.62 145.30 o
7 9 0 432.43 545.03 101.41 o
9 9 0 225.59 297.60 53.92 o
11 9 0 3218.08 3345.12 148.17 o
0 10 0 5438.19 5727.87 172.73 o
2 10 0 579.31 485.14 38.96 o
4 10 0 1360.91 1408.47 79.75 o
6 10 0 4709.05 4641.49 145.36 o
8 10 0 175.77 154.63 40.27 o
10 10 0 1113.84 1278.13 94.78 o
1 11 0 368.29 460.15 53.56 o
3 11 0 198.95 167.74 39.85 o
5 11 0 4682.94 4599.29 150.37 o
7 11 0 1151.06 1081.37 166.30 o
9 11 0 337.27 325.05 73.78 o
0 12 0 5044.42 5123.78 286.51 o
2 12 0 451.88 531.91 56.17 o
4 12 0 601.55 634.34 93.50 o
6 12 0 5084.13 4894.42 215.39 o
8 12 0 44.64 165.88 53.98 o
1 13 0 2241.47 2301.33 144.77 o
3 13 0 28.66 27.85 31.00 o
5 13 0 3260.44 3506.75 182.73 o
7 13 0 402.78 282.39 75.08 o
0 14 0 3584.79 3957.77 279.56 o
2 14 0 281.28 459.29 74.15 o
4 14 0 566.93 684.34 109.94 o
-16 0 1 2416.92 2401.42 210.71 o
-14 0 1 2073.97 2191.62 120.43 o
-12 0 1 147.33 172.76 31.98 o
-10 0 1 1622.85 1510.71 63.69 o
-8 0 1 127.83 126.73 21.91 o
-6 0 1 1208.18 1175.17 42.82 o
-4 0 1 19319.79 20017.22 130.05 o
-2 0 1 816.19 1014.37 34.38 o
0 0 1 36827.72 39818.93 351.75 o
2 0 1 992.43 964.34 30.20 o
4 0 1 577.94 542.52 31.86 o
6 0 1 2106.50 1657.24 52.19 o
8 0 1 804.99 736.86 41.42 o
10 0 1 1786.40 1727.10 97.88 o
12 0 1 6313.04 6219.98 201.82 o
14 0 1 6.51 -26.84 42.48 o
-15 1 1 3083.53 3245.49 130.28 o
-13 1 1 641.93 651.77 51.65 o
-11 1 1 3932.28 3822.85 75.70 o
-9 1 1 3298.35 3213.56 67.85 o
-7 1 1 156.06 156.09 16.11 o
-5 1 1 18839.56 18934.11 104.74 o
-3 1 1 17851.33 18093.73 94.73 o
-1 1 1 7638.72 7456.06 57.54 o
1 1 1 29838.25 30472.54 236.94 o
3 1 1 393.31 370.33 18.67 o
5 1 1 3902.89 3478.29 67.57 o
7 1 1 8019.10 7565.11 102.25 o
9 1 1 12.71 83.31 16.26 o
11 1 1 5894.42 5897.58 133.00 o
13 1 1 1385.09 1450.09 70.37 o
15 1 1 246.37 337.31 92.73 o
-16 2 1 1824.26 1933.49 238.06 o
-14 2 1 1784.14 2040.78 126.75 o
-12 2 1 84.89 67.68 18.83 o
-10 2 1 12877.30 12555.86 131.39 o
-8 2 1 3453.02 3486.12 57.56 o
-6 2 1 4788.41 4424.60 77.32 o
-4 2 1 19370.79 19817.84 173.51 o
-2 2 1 974.85 916.65 63.42 o
0 2 1 19071.43 19935.40 144.34 o
2 2 1 12809.60 12841.10 499.93 o
4 2 1 1240.33 1333.55 39.97 o
6 2 1 24440.84 24636.86 207.80 o
8 2 1 1595.28 1471.23 57.18 o
10 2 1 1791.17 1854.72 71.15 o
12 2 1 4511.11 4458.77 120.77 o
14 2 1 3.74 33.31 23.83 o
-15 3 1 817.54 822.15 82.36 o
-13 3 1 722.54 792.58 54.55 o
-11 3 1 6029.07 5737.49 108.39 o
-9 3 1 4998.78 5000.05 69.89 o
-7 3 1 307.45 261.70 23.06 o
-5 3 1 26027.78 26781.39 177.45 o
-3 3 1 44.44 57.72 19.96 o
-1 3 1 619.12 712.12 24.47 o
1 3 1 38373.37 40248.27 220.08 o
3 3 1 256.97 291.44 14.34 o
5 3 1 4813.10 4604.73 82.35 o
7 3 1 15325.84 15317.03 175.69 o
9 3 1 452.00 535.98 49.48 o
11 3 1 1138.03 1040.49 55.89 o
13 3 1 1579.31 1460.96 109.76 o
-14 4 1 2.63 -21.56 25.76 o
-12 4 1 240.20 258.00 38.85 o
-10 4 1 11047.10 11102.80 112.25 o
-8 4 1 732.03 706.47 34.42 o
-6 4 1 8643.74 8604.89 107.06 o
-4 4 1 22468.89 23226.83 190.11 o
-2 4 1 87.83 56.94 13.20 o
0 4 1 14990.40 15184.09 112.07 o
2 4 1 23221.21 23799.71 180.92 o
4 4 1 28.34 30.39 8.59 o
6 4 1 17325.54 17799.27 180.68 o
8 4 1 1880.84 1800.65 64.39 o
10 4 1 91.67 51.99 23.81 o
12 4 1 2727.06 2741.85 112.33 o
14 4 1 33.95 110.85 42.82 o
-15 5 1 836.17 1058.85 136.31 o
-13 5 1 430.58 468.15 57.07 o
-11 5 1 5302.15 5345.86 130.93 o
-9 5 1 3216.29 3220.20 76.12 o
-7 5 1 727.92 648.49 50.17 o
-5 5 1 34220.69 35609.72 266.45 o
-3 5 1 344.43 243.90 26.90 o
-1 5 1 205.98 286.81 21.20 o
1 5 1 48903.64 51188.32 248.93 o
3 5 1 0.65 -5.39 10.60 o
5 5 1 2440.90 2379.69 61.13 o
7 5 1 13852.74 13535.67 223.31 o
9 5 1 221.83 212.48 42.66 o
11 5 1 843.56 1099.27 73.30 o
13 5 1 2597.63 2814.15 121.80 o
-14 6 1 1468.05 1376.54 107.85 o
-12 6 1 175.91 170.99 43.97 o
-10 6 1 6352.75 6383.43 229.44 o
-8 6 1 1269.11 1226.59 56.40 o
-6 6 1 963.94 872.77 45.64 o
-4 6 1 9242.50 9004.19 155.13 o
-2 6 1 52.01 48.87 13.33 o
0 6 1 7727.46 7506.66 105.61 o
2 6 1 4495.82 4199.72 62.18 o
4 6 1 684.33 709.44 37.53 o
6 6 1 10216.57 9687.04 189.83 o
8 6 1 18.51 45.08 24.23 o
10 6 1 1780.56 1571.23 126.97 o
12 6 1 5132.70 4959.15 214.67 o
-13 7 1 1108.34 985.02 83.95 o
-11 7 1 2715.29 2530.24 119.39 o
-9 7 1 1602.99 1599.45 92.24 o
-7 7 1 379.07 360.95 36.31 o
-5 7 1 10342.88 9903.95 177.57 o
-3 7 1 1130.28 1038.58 44.68 o
-1 7 1 45.51 64.32 12.60 o
1 7 1 14299.96 14065.18 150.83 o
3 7 1 16.42 32.30 13.38 o
5 7 1 1097.49 1077.52 50.18 o
7 7 1 6211.66 5996.20 163.98 o
9 7 1 735.36 662.88 65.30 o
11 7 1 3019.91 3152.80 158.00 o
13 7 1 1174.42 955.02 137.70 o
-14 8 1 887.78 845.36 169.07 o
-12 8 1 83.36 1.31 33.26 o
-10 8 1 3110.12 3374.63 138.98 o
-8 8 1 264.53 256.86 38.97 o
-6 8 1 1451.39 1548.79 112.82 o
-4 8 1 9542.04 9548.15 145.88 o
-2 8 1 290.32 301.04 29.39 o
0 8 1 9714.40 10016.14 149.18 o
2 8 1 3350.23 3248.97 67.22 o
4 8 1 0.89 -0.50 13.77 o
6 8 1 4760.06 5246.62 155.73 o
8 8 1 687.25 647.27 71.75 o
10 8 1 592.24 598.73 59.45 o
12 8 1 3145.59 3203.75 249.86 o
-13 9 1 101.67 7.50 50.71 o
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-5 9 1 7487.86 7535.53 138.58 o
-3 9 1 3479.47 3588.61 93.00 o
-1 9 1 1814.87 1785.57 64.37 o
1 9 1 10696.50 11187.47 155.40 o
3 9 1 233.32 324.64 76.65 o
5 9 1 620.79 705.98 49.88 o
7 9 1 2970.29 3219.90 141.35 o
9 9 1 5.88 78.78 29.10 o
11 9 1 1825.71 2128.53 117.02 o
-12 10 1 365.96 299.18 74.54 o
-10 10 1 3638.63 3882.96 197.58 o
-8 10 1 797.51 694.52 95.14 o
-6 10 1 1277.76 1205.18 78.57 o
-4 10 1 6255.91 6540.67 134.07 o
-2 10 1 205.69 189.05 29.30 o
0 10 1 5994.71 6141.69 157.19 o
2 10 1 2663.36 2591.97 105.29 o
4 10 1 146.56 146.87 31.92 o
6 10 1 5325.96 5222.02 170.70 o
8 10 1 1343.96 1202.31 89.15 o
10 10 1 231.40 203.88 50.67 o
-11 11 1 2103.97 1884.66 154.13 o
-9 11 1 2777.48 2629.05 380.20 o
-7 11 1 57.15 34.67 30.13 o
-5 11 1 3514.82 3508.40 130.81 o
-3 11 1 657.80 599.56 59.69 o
-1 11 1 155.10 136.56 32.93 o
1 11 1 4342.82 4336.97 140.57 o
3 11 1 118.44 167.61 72.06 o
5 11 1 2821.14 2897.17 206.83 o
7 11 1 4424.84 4253.89 164.30 o
9 11 1 10.21 47.87 57.48 o
-10 12 1 2135.38 2483.04 274.98 o
-8 12 1 332.50 395.05 75.58 o
-6 12 1 1315.24 1227.69 91.93 o
-4 12 1 1850.45 1822.01 97.79 o
-2 12 1 18.88 20.59 32.64 o
0 12 1 1572.84 1780.38 93.63 o
2 12 1 2512.98 2437.91 112.87 o
4 12 1 34.42 29.34 36.01 o
6 12 1 3075.03 3354.15 185.70 o
8 12 1 183.24 185.83 67.23 o
-7 13 1 5.76 9.28 42.96 o
-5 13 1 3956.64 3703.63 148.29 o
-3 13 1 590.16 640.67 79.78 o
-1 13 1 134.33 196.78 53.92 o
1 13 1 4645.05 4885.86 164.59 o
3 13 1 285.13 447.47 73.86 o
5 13 1 758.77 835.59 163.80 o
7 13 1 1714.42 1879.69 147.97 o
-4 14 1 2255.45 2181.82 200.16 o
-2 14 1 40.47 24.57 40.32 o
0 14 1 1876.88 1838.54 132.50 o
2 14 1 1140.40 1380.05 160.47 o
4 14 1 158.44 114.46 87.73 o
-16 0 2 1721.26 1855.06 188.78 o
-14 0 2 1605.54 1798.99 171.57 o
-12 0 2 957.46 841.93 55.41 o
-10 0 2 7406.56 7635.25 142.38 o
-8 0 2 2321.62 2173.23 67.50 o
-6 0 2 127.31 104.25 14.41 o
-4 0 2 266735.09 272154.16 2640.57 o
-2 0 2 27446.94 28834.85 339.25 o
0 0 2 88.64 157.69 23.32 o
2 0 2 39504.99 42263.41 470.84 o
4 0 2 170.69 169.88 27.90 o
6 0 2 413.98 331.17 23.84 o
8 0 2 16725.33 17191.06 293.67 o
10 0 2 452.80 486.72 86.90 o
12 0 2 1001.33 1119.85 88.58 o
14 0 2 976.64 850.08 113.27 o
-15 1 2 4408.95 4551.22 202.49 o
-13 1 2 539.53 628.28 64.43 o
-11 1 2 27.26 62.39 14.08 o
-9 1 2 10677.46 10148.16 109.11 o
-7 1 2 1500.74 1465.05 34.34 o
-5 1 2 7871.25 8139.35 82.93 o
-3 1 2 41169.77 43197.24 227.76 o
-1 1 2 413.16 375.90 21.44 o
1 1 2 14935.97 14969.21 109.07 o
3 1 2 4675.84 4543.22 83.55 o
5 1 2 7.69 20.26 9.87 o
7 1 2 14932.24 14812.80 217.53 o
9 1 2 914.67 948.74 51.24 o
11 1 2 563.62 512.89 42.61 o
13 1 2 2816.65 2927.76 130.62 o
-16 2 2 956.18 1127.21 143.95 o
-14 2 2 2680.48 2791.28 98.19 o
-12 2 2 1072.96 1038.20 55.11 o
-10 2 2 9184.61 9230.78 100.60 o
-8 2 2 1367.19 1207.83 32.60 o
-6 2 2 2368.96 2373.38 45.19 o
-4 2 2 6195.49 5911.55 99.58 o
-2 2 2 2002.89 2285.93 56.86 o
0 2 2 492.86 545.89 25.50 o
2 2 2 33940.04 33823.59 188.43 o
4 2 2 12.29 27.87 18.74 o
6 2 2 3533.05 3320.81 76.14 o
8 2 2 9318.25 9447.96 144.65 o
10 2 2 460.81 491.67 41.09 o
12 2 2 2168.97 2050.96 100.33 o
-15 3 2 2389.80 2498.42 116.38 o
-13 3 2 2308.58 2412.54 115.44 o
-11 3 2 355.99 339.03 22.66 o
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-7 3 2 931.10 882.78 27.98 o
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-3 3 2 7897.02 7867.60 113.65 o
-1 3 2 3427.40 3631.24 55.72 o
1 3 2 21942.60 21726.09 131.98 o
3 3 2 9834.65 9523.38 200.16 o
5 3 2 596.09 592.03 30.78 o
7 3 2 10961.93 11093.33 153.50 o
9 3 2 111.14 169.28 28.91 o
11 3 2 714.79 793.08 61.81 o
13 3 2 3758.11 3906.01 144.94 o
-16 4 2 146.69 87.13 93.70 o
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-12 4 2 1096.25 1011.97 60.72 o
-10 4 2 7414.88 7276.20 100.24 o
-8 4 2 10230.61 10679.71 135.56 o
-6 4 2 746.95 634.92 109.15 o
-4 4 2 9074.76 9084.57 165.98 o
-2 4 2 732.78 663.18 27.87 o
0 4 2 10037.93 11317.58 106.75 o
2 4 2 30513.42 31688.03 222.07 o
4 4 2 149.44 392.51 110.51 o
6 4 2 3924.28 3718.42 106.35 o
8 4 2 1767.59 1792.60 134.60 o
10 4 2 33.83 30.57 29.01 o
12 4 2 2856.02 2840.31 129.88 o
-15 5 2 798.05 918.73 159.91 o
-13 5 2 803.78 848.06 61.55 o
-11 5 2 305.66 305.72 37.77 o
-9 5 2 8954.00 9404.13 154.71 o
-7 5 2 2826.17 2855.58 91.86 o
-5 5 2 4844.84 5092.21 157.75 o
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-1 5 2 357.19 321.70 25.49 o
1 5 2 21522.15 23629.63 203.63 o
3 5 2 4379.48 4415.05 84.65 o
5 5 2 62.08 80.37 22.50 o
7 5 2 3793.88 3736.90 134.25 o
9 5 2 236.03 168.09 37.54 o
11 5 2 351.01 317.54 57.22 o
13 5 2 2760.07 2976.22 152.61 o
-14 6 2 2158.08 2366.97 122.22 o
-12 6 2 492.56 553.24 56.62 o
-10 6 2 4094.32 3940.07 108.64 o
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-6 6 2 624.11 815.92 52.44 o
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0 6 2 2.40 10.34 7.68 o
2 6 2 9993.38 9432.36 136.33 o
4 6 2 576.94 621.43 48.28 o
6 6 2 3253.42 3319.74 116.10 o
8 6 2 5080.21 5140.24 154.00 o
10 6 2 32.35 22.26 33.23 o
12 6 2 2078.42 1908.09 182.40 o
-15 7 2 2950.27 3256.20 151.74 o
-13 7 2 1457.88 1522.19 107.77 o
-11 7 2 271.07 251.49 51.70 o
-9 7 2 4342.26 4417.78 152.47 o
-7 7 2 466.57 359.95 41.59 o
-5 7 2 3455.87 3477.53 106.42 o
-3 7 2 8540.10 8561.94 166.90 o
-1 7 2 491.55 590.68 32.71 o
1 7 2 5766.65 5702.85 112.18 o
3 7 2 3726.26 3655.47 91.23 o
5 7 2 347.35 274.88 44.79 o
7 7 2 10027.47 10546.14 223.92 o
9 7 2 1008.56 1099.96 77.20 o
11 7 2 751.74 657.12 77.57 o
-14 8 2 1279.78 1195.34 93.48 o
-12 8 2 279.64 282.24 108.27 o
-10 8 2 3330.34 3163.66 167.45 o
-8 8 2 1725.52 1669.63 87.83 o
-6 8 2 45.50 48.15 26.11 o
-4 8 2 20846.44 22579.50 282.78 o
-2 8 2 2322.42 2265.13 70.73 o
0 8 2 475.67 527.71 36.50 o
2 8 2 9387.91 9394.54 154.73 o
4 8 2 80.80 79.36 44.96 o
6 8 2 1471.60 1510.30 99.39 o
8 8 2 4847.17 4487.95 157.49 o
10 8 2 185.50 136.91 39.97 o
-13 9 2 359.88 310.29 73.43 o
-11 9 2 10.58 22.96 46.23 o
-9 9 2 3502.19 3597.59 248.04 o
-7 9 2 842.90 903.79 66.44 o
-5 9 2 4899.39 5007.91 143.15 o
-3 9 2 14631.02 15480.45 201.52 o
-1 9 2 27.76 16.26 13.73 o
1 9 2 4584.08 4700.30 114.72 o
3 9 2 1664.28 1637.34 70.21 o
5 9 2 21.61 -6.98 22.67 o
7 9 2 4134.73 4277.13 157.22 o
9 9 2 507.46 436.62 66.77 o
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