#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/31/2213111.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_2213111_Fobs
loop_
_publ_author_name
'Liu, Jiu-Hui'
'Huang, Chun-Fang'
'Li, Mei'
_publ_section_title
;
Poly[(\m~3~-isonicotinato-\k^3^N:O:O')(\m~4~-tetraoxidochromato-\k^5^O:O':O',O'':O'')erbium(III)]
;
_journal_coeditor_code BG2036
_journal_issue 5
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first m1185
_journal_page_last m1187
_journal_volume 63
_journal_year 2007
_space_group_IT_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_cell_length_a 6.6357
_cell_length_b 6.9797
_cell_length_c 18.9805
_exptl_crystal_F_000 748.00
_reflns_d_resolution_high 0.7703
_[local]_cod_data_source_file bg2036Isup2.hkl
_[local]_cod_data_source_block I
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' d in P2(1)2(1)2(1)'
_shelx_refln_list_code 4
_shelx_f_calc_maximum 338.90
_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, z+1/2'
'-x, y+1/2, -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 0 318.43 390.29 51.47 o
4 0 0 52853.79 59575.04 1298.46 o
6 0 0 196.76 159.43 55.20 o
8 0 0 5542.14 5552.14 415.49 o
1 1 0 17454.25 20084.94 243.51 o
2 1 0 36378.90 42470.04 498.11 o
3 1 0 16168.65 16269.28 312.35 o
4 1 0 377.44 355.13 57.97 o
5 1 0 117.20 90.80 26.33 o
6 1 0 16303.17 15678.34 400.31 o
7 1 0 7849.95 7954.54 259.16 o
8 1 0 629.80 736.13 138.93 o
0 2 0 344.02 364.04 51.27 o
1 2 0 939.93 834.82 26.21 o
2 2 0 2826.54 3114.66 72.43 o
3 2 0 2329.06 2460.46 90.28 o
4 2 0 135.36 85.60 58.97 o
5 2 0 30729.40 32256.76 770.64 o
6 2 0 235.25 210.93 78.32 o
7 2 0 1523.40 1671.56 203.62 o
8 2 0 152.23 58.96 52.91 o
1 3 0 12905.78 13171.32 163.99 o
2 3 0 17759.68 18687.23 253.92 o
3 3 0 25179.84 25826.60 426.66 o
4 3 0 815.63 763.23 62.08 o
5 3 0 1052.07 969.24 76.96 o
6 3 0 3314.35 3031.17 144.70 o
7 3 0 8074.27 8329.68 255.24 o
8 3 0 7.61 36.50 34.84 o
0 4 0 63649.73 72283.18 1290.77 o
1 4 0 3981.22 3808.45 78.54 o
2 4 0 143.66 159.06 42.28 o
3 4 0 5879.86 6002.78 186.19 o
4 4 0 21375.56 21418.56 446.49 o
5 4 0 3483.77 3295.54 121.71 o
6 4 0 8.98 45.14 50.65 o
7 4 0 501.03 471.67 105.23 o
1 5 0 102.82 70.87 35.92 o
2 5 0 29183.34 31414.61 588.98 o
3 5 0 736.82 704.98 75.27 o
4 5 0 19.16 48.88 41.54 o
5 5 0 29.10 27.56 47.54 o
6 5 0 13234.95 13153.60 283.49 o
7 5 0 1218.88 1177.02 112.36 o
0 6 0 9151.13 9057.73 341.33 o
1 6 0 6614.51 6652.51 175.14 o
2 6 0 436.48 415.14 58.87 o
3 6 0 2927.57 2781.73 165.45 o
4 6 0 4857.82 4658.52 237.62 o
5 6 0 8408.65 8518.94 231.44 o
6 6 0 625.17 721.49 83.64 o
1 7 0 4437.66 4374.46 226.98 o
2 7 0 908.45 800.35 185.02 o
3 7 0 11457.37 11964.87 379.20 o
4 7 0 498.61 437.87 76.30 o
5 7 0 1055.19 957.43 147.74 o
0 8 0 7006.79 7625.67 363.07 o
1 8 0 3258.97 3220.49 284.07 o
2 8 0 4.54 1.77 42.21 o
3 8 0 1550.75 1843.98 180.73 o
4 8 0 4607.28 4474.42 822.91 o
1 9 0 1008.01 1019.66 165.45 o
1 0 1 28817.93 39295.15 642.17 o
2 0 1 623.72 710.36 48.30 o
3 0 1 11842.21 12790.58 251.99 o
4 0 1 59.15 90.06 32.38 o
5 0 1 22979.96 23521.93 607.52 o
6 0 1 306.88 276.09 65.89 o
7 0 1 1656.96 1741.78 232.20 o
8 0 1 244.62 370.90 268.18 o
-8 1 1 299.02 277.99 134.58 o
-7 1 1 11728.01 12503.63 473.98 o
-6 1 1 10145.41 10389.13 290.43 o
-5 1 1 838.31 859.97 87.69 o
-4 1 1 112.28 116.17 31.34 o
-3 1 1 21769.11 23355.28 432.56 o
-2 1 1 49907.66 60871.40 946.54 o
-1 1 1 5511.57 5730.07 96.76 o
0 1 1 1622.26 1632.58 19.62 o
1 1 1 4689.58 5020.34 90.67 o
2 1 1 47766.00 59249.32 2232.06 o
3 1 1 20770.61 22306.49 326.63 o
4 1 1 225.46 221.85 39.95 o
5 1 1 817.59 831.41 77.37 o
6 1 1 9843.15 9441.27 225.90 o
7 1 1 11784.65 12132.72 365.11 o
8 1 1 374.01 337.91 133.78 o
-8 2 1 6161.86 5940.63 267.64 o
-7 2 1 251.93 127.04 102.77 o
-6 2 1 365.07 347.84 147.47 o
-5 2 1 733.64 640.02 117.44 o
-4 2 1 37245.07 38377.34 834.36 o
-3 2 1 2026.81 1945.05 93.29 o
-2 2 1 885.14 885.87 44.59 o
-1 2 1 2420.16 2273.41 42.49 o
1 2 1 2357.16 2296.10 55.33 o
2 2 1 965.04 956.38 23.35 o
3 2 1 2271.42 2246.50 70.23 o
4 2 1 37587.62 39353.18 879.51 o
5 2 1 937.07 968.36 112.14 o
6 2 1 525.87 528.50 106.56 o
7 2 1 281.04 187.06 115.67 o
8 2 1 6080.57 6230.94 242.41 o
-8 3 1 697.20 683.81 100.59 o
-7 3 1 2828.71 2707.77 143.44 o
-6 3 1 10051.71 10218.52 346.22 o
-5 3 1 371.11 398.92 68.82 o
-4 3 1 602.90 618.34 70.10 o
-3 3 1 4749.12 4613.01 139.27 o
-2 3 1 48970.61 56321.81 702.01 o
-1 3 1 1668.32 1802.46 55.71 o
0 3 1 122.98 120.50 29.83 o
1 3 1 1928.31 2028.33 50.89 o
2 3 1 50000.77 57565.68 684.75 o
3 3 1 5302.35 4886.17 118.53 o
4 3 1 573.68 503.75 101.02 o
5 3 1 232.52 217.97 49.90 o
6 3 1 10812.60 10454.62 333.05 o
7 3 1 2866.87 2625.59 187.10 o
8 3 1 598.02 519.33 99.07 o
-7 4 1 845.44 901.14 97.13 o
-6 4 1 805.40 773.47 84.10 o
-5 4 1 16090.88 16141.36 375.68 o
-4 4 1 4442.15 4300.79 147.41 o
-3 4 1 2251.95 2098.26 85.45 o
-2 4 1 696.54 726.37 43.00 o
-1 4 1 6893.17 6501.11 114.25 o
0 4 1 4154.79 3919.27 72.60 o
1 4 1 6769.40 6709.69 118.34 o
2 4 1 786.12 762.70 39.43 o
3 4 1 2158.85 2168.41 86.29 o
4 4 1 4230.30 3946.60 122.61 o
5 4 1 16132.52 16041.74 426.99 o
6 4 1 778.39 800.82 113.38 o
7 4 1 1026.23 699.82 97.33 o
-7 5 1 12140.81 11671.03 487.33 o
-6 5 1 711.54 652.06 99.74 o
-5 5 1 1336.28 1332.69 84.33 o
-4 5 1 943.73 849.30 93.31 o
-3 5 1 21242.51 21404.71 457.28 o
-2 5 1 3881.42 3673.24 110.14 o
-1 5 1 5397.97 5494.00 140.64 o
0 5 1 797.76 805.11 46.43 o
1 5 1 5710.10 5626.41 146.92 o
2 5 1 3708.54 3631.93 99.49 o
3 5 1 20692.35 21044.74 436.56 o
4 5 1 1115.62 1212.78 89.47 o
5 5 1 1281.45 1273.40 107.71 o
6 5 1 789.31 765.35 81.72 o
7 5 1 12107.60 12341.36 478.68 o
-6 6 1 144.19 96.72 38.62 o
-5 6 1 3482.04 3445.79 118.35 o
-4 6 1 12929.13 13049.54 329.31 o
-3 6 1 3572.59 3514.81 127.59 o
-2 6 1 90.80 109.80 34.48 o
-1 6 1 4931.97 4683.14 123.14 o
0 6 1 33299.09 35826.86 701.41 o
1 6 1 5179.94 4972.88 131.47 o
2 6 1 139.30 165.19 32.44 o
3 6 1 3556.77 3692.44 136.72 o
4 6 1 12713.36 12834.72 328.14 o
5 6 1 3493.49 3450.44 157.78 o
6 6 1 282.19 389.58 88.21 o
-5 7 1 307.02 331.76 290.11 o
-4 7 1 3.87 52.07 54.58 o
-3 7 1 125.41 77.33 61.24 o
-2 7 1 17114.02 17783.69 608.28 o
-1 7 1 480.07 435.12 159.47 o
0 7 1 236.43 225.02 79.17 o
1 7 1 380.01 343.89 97.76 o
2 7 1 17695.30 18863.32 454.23 o
3 7 1 62.86 70.40 45.75 o
4 7 1 40.61 43.83 41.26 o
5 7 1 282.14 235.01 69.49 o
-4 8 1 4120.27 4646.82 465.38 o
-3 8 1 187.55 102.54 83.51 o
-2 8 1 293.13 115.90 158.50 o
-1 8 1 1143.32 946.56 409.59 o
0 8 1 6370.48 7094.76 244.57 o
1 8 1 1509.55 1321.55 246.52 o
2 8 1 391.88 338.27 184.73 o
3 8 1 105.57 59.89 60.76 o
4 8 1 4379.33 4474.85 292.17 o
0 0 2 114856.52 6.62 18.03 o
1 0 2 9915.03 11073.17 165.58 o
2 0 2 546.66 462.15 51.93 o
3 0 2 1192.16 985.34 48.86 o
4 0 2 38397.06 40417.92 642.12 o
5 0 2 893.08 794.60 64.86 o
6 0 2 12.54 19.09 25.72 o
7 0 2 889.27 732.07 115.59 o
8 0 2 3912.49 4294.69 255.39 o
-8 1 2 675.95 618.96 125.96 o
-7 1 2 8367.72 8899.33 283.94 o
-6 1 2 11229.32 11087.57 338.08 o
-5 1 2 1179.69 1180.77 87.21 o
-4 1 2 96.26 96.21 52.09 o
-3 1 2 11857.41 11406.90 293.98 o
-2 1 2 47453.62 58288.30 673.57 o
0 1 2 11.12 15.44 8.06 o
1 1 2 2631.91 2797.03 95.74 o
2 1 2 46769.63 57753.01 792.78 o
3 1 2 11523.09 11322.15 184.98 o
4 1 2 57.72 72.73 24.32 o
5 1 2 809.98 742.89 62.76 o
6 1 2 11757.26 11577.82 266.90 o
7 1 2 8331.30 8462.73 304.04 o
8 1 2 682.10 923.22 184.98 o
-8 2 2 1044.40 1045.25 145.15 o
-7 2 2 1215.97 1111.76 151.42 o
-6 2 2 1225.31 1212.05 87.45 o
-5 2 2 24191.34 24842.29 805.15 o
-4 2 2 2479.34 2409.17 72.90 o
-3 2 2 2730.52 2798.38 91.02 o
-2 2 2 60.31 56.99 32.22 o
-1 2 2 17598.15 18619.90 507.25 o
0 2 2 7079.53 7472.09 77.66 o
1 2 2 17089.40 17976.87 228.85 o
2 2 2 148.98 148.18 26.02 o
3 2 2 2496.53 2472.71 63.13 o
4 2 2 2780.17 2695.82 82.78 o
5 2 2 24889.96 24871.35 690.68 o
6 2 2 1211.15 1128.66 165.50 o
7 2 2 1230.61 1328.10 146.09 o
8 2 2 1111.62 1077.17 106.69 o
-8 3 2 623.64 459.05 141.82 o
-7 3 2 9147.87 9097.89 238.85 o
-6 3 2 2355.47 2251.21 135.83 o
-5 3 2 2685.29 2676.67 112.46 o
-4 3 2 3999.47 3868.78 130.46 o
-3 3 2 18901.04 19525.54 340.59 o
-2 3 2 25160.28 26816.09 387.52 o
-1 3 2 17582.72 18953.19 245.75 o
0 3 2 2124.04 2038.99 43.91 o
1 3 2 17051.02 18289.48 455.12 o
2 3 2 25087.36 27900.76 362.33 o
3 3 2 18418.97 19071.62 590.02 o
4 3 2 4692.85 4687.23 157.30 o
5 3 2 2799.78 2833.56 154.28 o
6 3 2 2180.34 2135.34 133.95 o
7 3 2 9033.88 8847.08 219.43 o
8 3 2 821.24 779.23 132.35 o
-7 4 2 565.90 521.34 99.72 o
-6 4 2 226.11 215.61 71.73 o
-5 4 2 3888.93 3711.67 189.20 o
-4 4 2 22424.19 22878.61 470.45 o
-3 4 2 3851.89 3746.06 132.44 o
-2 4 2 1716.35 1694.05 64.30 o
-1 4 2 4554.62 4268.57 77.20 o
0 4 2 47567.63 53993.04 887.65 o
1 4 2 4060.53 3776.65 121.84 o
2 4 2 1915.82 1828.25 65.45 o
3 4 2 4151.22 3994.50 95.15 o
4 4 2 22340.93 23175.30 497.11 o
5 4 2 3967.86 3860.25 158.25 o
6 4 2 359.10 289.72 69.40 o
7 4 2 514.63 498.68 100.34 o
-7 5 2 2038.88 1991.85 127.10 o
-6 5 2 10303.28 10431.13 337.90 o
-5 5 2 349.43 383.13 77.54 o
-4 5 2 459.05 363.29 89.76 o
-3 5 2 1752.23 1638.82 85.54 o
-2 5 2 21384.35 21762.71 475.91 o
-1 5 2 1337.97 1326.74 66.23 o
0 5 2 0.82 21.99 18.78 o
1 5 2 953.58 946.21 73.13 o
2 5 2 22832.39 23862.55 466.41 o
3 5 2 1717.20 1557.45 111.14 o
4 5 2 540.12 605.82 84.61 o
5 5 2 311.97 296.66 59.60 o
6 5 2 10712.87 11146.32 361.98 o
7 5 2 1920.79 2007.95 139.62 o
-6 6 2 935.21 933.18 105.95 o
-5 6 2 6401.63 6342.49 174.30 o
-4 6 2 4268.72 4221.60 144.80 o
-3 6 2 1089.22 1144.36 67.00 o
-2 6 2 223.73 233.68 45.37 o
-1 6 2 5119.52 5153.00 146.78 o
0 6 2 10624.33 10879.82 217.83 o
1 6 2 5087.86 5091.61 136.39 o
2 6 2 321.16 289.93 47.17 o
3 6 2 1058.21 918.04 72.85 o
4 6 2 4154.61 4010.23 143.06 o
5 6 2 6400.56 6365.62 192.09 o
6 6 2 866.82 1017.32 118.34 o
-5 7 2 1321.26 1015.05 614.18 o
-4 7 2 1179.28 1107.41 318.48 o
-3 7 2 8416.96 8269.23 336.13 o
-2 7 2 559.90 516.00 178.35 o
-1 7 2 4984.27 4774.42 228.57 o
0 7 2 1566.96 1468.79 102.15 o
1 7 2 4549.69 4466.46 133.51 o
2 7 2 568.17 469.73 83.86 o
3 7 2 8249.06 8297.55 274.16 o
4 7 2 1303.52 1532.83 125.62 o
5 7 2 1087.96 820.13 274.08 o
-3 8 2 2330.61 2079.03 498.58 o
-2 8 2 1206.36 1193.82 422.75 o
-1 8 2 3448.87 4046.58 331.25 o
0 8 2 6624.28 7108.65 384.71 o
1 8 2 3461.63 3586.14 270.65 o
2 8 2 1320.10 1114.39 290.65 o
3 8 2 2435.36 2895.41 391.99 o
1 0 3 11929.08 13300.35 402.93 o
2 0 3 136.03 93.75 56.03 o
3 0 3 7676.44 7738.40 171.49 o
4 0 3 2160.15 2116.71 89.20 o
5 0 3 17719.27 17897.43 530.30 o
6 0 3 3194.77 3166.30 130.34 o
7 0 3 373.66 394.30 119.03 o
8 0 3 1065.09 1268.72 254.40 o
-8 1 3 1881.60 2050.15 694.95 o
-7 1 3 8958.14 9445.78 297.12 o
-6 1 3 5373.38 5144.07 178.92 o
-5 1 3 1487.67 1581.39 95.43 o
-4 1 3 1508.47 1533.36 75.38 o
-3 1 3 21976.40 21740.25 389.79 o
-2 1 3 14632.51 14208.39 276.27 o
-1 1 3 7626.59 7898.62 161.64 o
0 1 3 2601.67 2615.04 57.16 o
1 1 3 8581.30 8954.64 113.03 o
2 1 3 13459.00 13014.66 170.65 o
3 1 3 21918.32 22430.49 507.77 o
4 1 3 1713.10 1552.19 62.64 o
5 1 3 1741.20 1720.86 89.66 o
6 1 3 4790.14 4568.60 157.65 o
7 1 3 8701.20 8943.95 399.88 o
8 1 3 1817.42 1806.44 213.31 o
-8 2 3 4851.79 5095.07 254.67 o
-7 2 3 1616.12 1499.89 112.36 o
-6 2 3 324.61 318.43 91.01 o
-5 2 3 3253.26 3282.00 158.63 o
-4 2 3 25404.09 26514.47 550.98 o
-3 2 3 6845.49 6571.01 154.56 o
-2 2 3 2746.53 2804.56 61.77 o
-1 2 3 13836.04 13843.71 186.94 o
0 2 3 60964.24 77759.37 1023.70 o
1 2 3 13347.13 13377.61 217.03 o
2 2 3 2682.44 2885.66 74.38 o
3 2 3 6490.33 6516.46 86.79 o
4 2 3 26465.86 28325.94 399.62 o
5 2 3 3389.36 3285.33 133.95 o
6 2 3 491.80 442.08 94.86 o
7 2 3 1474.19 1579.56 113.03 o
8 2 3 4677.42 4737.13 326.36 o
-8 3 3 900.07 892.54 126.53 o
-7 3 3 3016.25 3210.24 131.19 o
-6 3 3 11479.89 10935.06 459.88 o
-5 3 3 2288.72 2246.13 99.38 o
-4 3 3 743.84 719.51 73.30 o
-3 3 3 8135.48 7918.80 158.89 o
-2 3 3 47830.21 54500.48 956.28 o
-1 3 3 4619.50 4518.51 111.73 o
0 3 3 109.67 147.50 30.16 o
1 3 3 4622.97 4391.98 92.25 o
2 3 3 46928.43 55047.92 690.80 o
3 3 3 8198.58 8023.57 124.50 o
4 3 3 398.99 315.95 69.40 o
5 3 3 2485.78 2330.82 127.67 o
6 3 3 12087.69 12166.68 393.93 o
7 3 3 2866.21 2795.94 120.45 o
8 3 3 909.17 885.40 111.69 o
-7 4 3 781.41 616.36 83.26 o
-6 4 3 2130.32 2235.87 165.33 o
-5 4 3 15085.02 15500.96 438.32 o
-4 4 3 3398.42 3372.48 112.55 o
-3 4 3 2862.20 2794.23 109.84 o
-2 4 3 1664.37 1762.42 67.86 o
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0 4 3 8210.79 8058.66 136.11 o
1 4 3 7596.57 7679.88 151.67 o
2 4 3 1920.93 2007.51 70.53 o
3 4 3 2422.78 2451.07 86.94 o
4 4 3 4130.87 3948.63 138.45 o
5 4 3 14515.31 14711.04 422.26 o
6 4 3 2245.40 2278.82 114.16 o
7 4 3 770.61 725.61 107.75 o
-7 5 3 8704.39 8884.45 360.04 o
-6 5 3 852.21 984.78 218.78 o
-5 5 3 239.95 199.10 66.00 o
-4 5 3 3362.58 3343.82 125.91 o
-3 5 3 9121.95 9278.14 212.11 o
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-1 5 3 3218.38 2988.67 90.36 o
0 5 3 3157.59 3147.61 97.58 o
1 5 3 3750.76 3796.06 131.45 o
2 5 3 3506.31 3567.39 102.98 o
3 5 3 9981.09 9626.69 229.00 o
4 5 3 3379.23 3226.30 129.22 o
5 5 3 319.71 338.76 74.83 o
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-4 6 3 6829.42 6956.43 228.79 o
-3 6 3 4166.30 3970.06 161.67 o
-2 6 3 3697.06 3673.45 125.56 o
-1 6 3 4677.56 4415.08 151.37 o
0 6 3 19722.29 20459.55 454.82 o
1 6 3 4618.64 4528.51 129.94 o
2 6 3 4239.40 4165.69 114.81 o
3 6 3 3700.31 3668.41 157.64 o
4 6 3 7508.45 7570.46 223.40 o
5 6 3 3637.87 3640.76 148.51 o
6 6 3 1161.66 1148.39 106.43 o
-5 7 3 1477.36 1699.56 538.51 o
-4 7 3 50.14 92.28 107.03 o
-3 7 3 2105.31 2089.82 239.46 o
-2 7 3 16621.86 16975.64 895.49 o
-1 7 3 3839.27 3800.03 299.97 o
0 7 3 533.84 536.58 247.40 o
1 7 3 3514.17 3632.25 118.82 o
2 7 3 16219.97 17164.45 425.94 o
3 7 3 2373.22 2209.26 118.28 o
4 7 3 64.02 84.27 45.71 o
5 7 3 1187.05 1263.12 108.75 o
-3 8 3 1355.86 1258.11 544.10 o
-2 8 3 1002.22 770.40 476.40 o
-1 8 3 1788.63 1850.75 335.74 o
0 8 3 5962.12 6112.20 424.12 o
1 8 3 1883.16 1749.26 156.52 o
2 8 3 1156.27 1171.65 154.93 o
3 8 3 926.12 687.09 288.81 o
1 0 4 17795.00 19916.43 261.71 o
2 0 4 524.28 563.44 88.43 o
3 0 4 8819.07 9186.77 275.51 o
4 0 4 20881.77 20765.62 452.25 o
5 0 4 5643.43 5467.49 198.47 o
6 0 4 236.39 188.47 58.01 o
7 0 4 1999.27 2131.64 158.46 o
8 0 4 1780.16 1859.39 388.59 o
-8 1 4 1908.50 1938.93 175.25 o
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