#------------------------------------------------------------------------------
#$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $
#$Revision: 66590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/38/2233815.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_2233815_Fobs
loop_
_publ_author_name
'Silva, Patr\'icia'
'Fernandes, Jos\'e A.'
'Almeida Paz, Filipe A.'
_publ_section_title
;
 Redetermination at 180K of a layered lanthanide--organic framework
;
_journal_coeditor_code           GK2450
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m294
_journal_page_last               m295
_journal_volume                  68
_journal_year                    2012
_space_group_IT_number           29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   9.1443
_cell_length_b                   11.7268
_cell_length_c                   9.8226
_exptl_crystal_F_000             832.00
_reflns_d_resolution_high        0.7302
_[local]_cod_data_source_file    gk2450Isup3.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     'I in Pca2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            292.84
_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+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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 -13 254.21 256.99 333.25 o
1 1 -13 43.40 30.22 248.90 o
2 1 -13 143.68 459.37 273.61 o
3 1 -13 192.40 91.58 314.23 o
1 2 -13 135.84 92.61 259.58 o
2 2 -13 69.80 -250.68 250.68 o
1 3 -13 374.27 370.64 237.60 o
2 3 -13 2.36 43.29 254.63 o
0 0 -12 9348.13 10664.59 942.63 o
2 0 -12 6013.16 6027.72 409.25 o
4 0 -12 4431.14 4296.12 635.03 o
0 1 -12 7302.17 8109.89 613.60 o
1 1 -12 27.31 68.84 115.12 o
2 1 -12 6649.15 7124.67 301.26 o
3 1 -12 66.25 103.93 158.48 o
4 1 -12 5104.30 6567.46 789.78 o
5 1 -12 492.52 530.82 252.14 o
0 2 -12 5884.31 6717.77 607.20 o
1 2 -12 488.16 405.02 125.44 o
2 2 -12 6338.53 7209.94 305.63 o
3 2 -12 45.27 -85.84 161.94 o
4 2 -12 7297.60 7686.14 522.51 o
5 2 -12 364.14 314.04 278.77 o
0 3 -12 3886.78 3741.10 334.05 o
1 3 -12 863.64 664.78 140.92 o
2 3 -12 5231.05 4906.25 310.66 o
3 3 -12 104.02 12.25 185.41 o
4 3 -12 3590.67 4322.78 447.33 o
5 3 -12 268.79 385.58 349.61 o
0 4 -12 6710.10 6553.72 557.74 o
1 4 -12 9.12 187.34 164.43 o
2 4 -12 9671.32 10392.38 625.40 o
3 4 -12 133.32 291.48 204.96 o
4 4 -12 2566.54 2517.07 430.88 o
0 5 -12 5337.84 6270.88 649.24 o
1 5 -12 198.13 671.52 243.07 o
2 5 -12 6970.79 7627.74 737.27 o
3 5 -12 513.66 895.26 252.75 o
4 5 -12 3663.82 4949.93 833.08 o
0 6 -12 651.27 1004.10 500.09 o
1 6 -12 60.25 444.73 270.34 o
2 6 -12 2890.14 2509.36 446.39 o
3 6 -12 197.34 705.33 333.71 o
0 7 -12 3094.01 3414.54 1116.72 o
1 7 -12 233.77 387.03 290.94 o
2 0 -11 285.17 420.90 154.27 o
4 0 -11 186.92 279.04 175.33 o
6 0 -11 1144.67 1528.41 349.96 o
1 1 -11 92.60 117.27 97.37 o
2 1 -11 430.50 557.83 116.04 o
3 1 -11 591.99 471.60 110.55 o
4 1 -11 246.06 157.36 118.31 o
5 1 -11 66.11 188.14 135.55 o
6 1 -11 1798.89 2003.08 229.78 o
7 1 -11 271.48 170.06 217.08 o
1 2 -11 176.22 296.45 107.27 o
2 2 -11 193.95 31.08 99.16 o
3 2 -11 166.86 256.29 109.96 o
4 2 -11 565.14 414.06 133.52 o
5 2 -11 221.71 344.65 146.19 o
6 2 -11 909.45 935.61 235.86 o
7 2 -11 488.10 941.88 290.23 o
1 3 -11 256.63 134.15 106.15 o
2 3 -11 124.27 123.61 105.64 o
3 3 -11 75.94 -15.95 109.06 o
4 3 -11 2.75 5.33 121.73 o
5 3 -11 30.91 271.05 157.07 o
6 3 -11 49.14 198.62 241.29 o
1 4 -11 149.72 270.16 114.30 o
2 4 -11 259.07 358.97 121.59 o
3 4 -11 21.86 15.18 108.17 o
4 4 -11 1632.82 1763.52 185.18 o
5 4 -11 123.37 -41.93 192.34 o
6 4 -11 584.10 516.10 300.98 o
1 5 -11 160.71 56.84 106.10 o
2 5 -11 24.45 180.12 136.86 o
3 5 -11 27.71 70.70 116.33 o
4 5 -11 948.19 1103.09 248.71 o
5 5 -11 252.14 89.67 202.18 o
6 5 -11 617.53 407.02 340.09 o
1 6 -11 491.19 550.06 134.85 o
2 6 -11 713.25 547.91 149.85 o
3 6 -11 0.20 219.12 169.11 o
4 6 -11 182.68 543.85 243.47 o
5 6 -11 62.77 86.88 266.22 o
1 7 -11 360.63 60.88 174.90 o
2 7 -11 349.14 314.15 216.28 o
3 7 -11 540.55 520.01 228.26 o
4 7 -11 739.72 286.52 296.09 o
1 8 -11 16.57 176.27 263.17 o
2 8 -11 75.26 -235.61 235.61 o
3 8 -11 677.32 750.80 315.25 o
1 9 -11 460.84 476.69 324.68 o
0 0 -10 2598.74 2167.23 276.14 o
2 0 -10 9441.12 8110.22 370.25 o
4 0 -10 10164.36 9746.44 408.41 o
6 0 -10 7399.83 6977.14 467.56 o
8 0 -10 7214.42 5722.45 632.64 o
0 1 -10 7104.81 7027.64 334.25 o
1 1 -10 159.72 -29.96 76.65 o
2 1 -10 11301.19 11182.73 311.02 o
3 1 -10 474.23 498.05 87.17 o
4 1 -10 7175.51 7375.53 253.41 o
5 1 -10 509.72 676.21 123.97 o
6 1 -10 5087.69 4659.03 263.17 o
7 1 -10 63.38 248.45 154.14 o
8 1 -10 4232.84 3987.82 375.58 o
0 2 -10 11851.81 11387.95 484.32 o
1 2 -10 621.90 404.39 97.22 o
2 2 -10 9524.10 9198.06 270.53 o
3 2 -10 665.10 733.87 97.20 o
4 2 -10 5059.00 4875.63 198.58 o
5 2 -10 425.03 655.90 133.87 o
6 2 -10 3774.10 3676.51 250.88 o
7 2 -10 149.78 236.02 168.12 o
8 2 -10 4395.12 5045.94 501.46 o
0 3 -10 8281.06 7285.70 378.58 o
1 3 -10 601.43 489.57 97.56 o
2 3 -10 5769.71 5776.30 234.02 o
3 3 -10 664.53 780.82 104.20 o
4 3 -10 5880.72 5370.13 214.35 o
5 3 -10 78.35 287.50 120.67 o
6 3 -10 4048.12 3731.85 277.24 o
7 3 -10 1064.76 1173.65 211.25 o
8 3 -10 5198.84 6080.38 989.17 o
0 4 -10 10936.53 11250.43 498.32 o
1 4 -10 302.80 360.66 99.48 o
2 4 -10 7188.39 7169.58 251.99 o
3 4 -10 24.30 -34.63 91.47 o
4 4 -10 10200.41 10269.42 367.66 o
5 4 -10 80.88 107.16 146.86 o
6 4 -10 6272.91 5830.61 448.59 o
7 4 -10 359.53 132.79 167.95 o
0 5 -10 11574.84 11362.77 558.83 o
1 5 -10 1676.20 1792.22 153.76 o
2 5 -10 5011.28 4838.82 202.43 o
3 5 -10 644.05 548.74 108.67 o
4 5 -10 9452.32 9469.93 357.98 o
5 5 -10 72.98 163.67 136.04 o
6 5 -10 6636.57 6383.02 343.82 o
7 5 -10 171.50 338.35 211.59 o
0 6 -10 10747.03 10291.22 484.54 o
1 6 -10 214.78 170.43 106.27 o
2 6 -10 5116.20 5029.18 250.25 o
3 6 -10 30.52 161.43 113.50 o
4 6 -10 4959.12 4572.73 260.83 o
5 6 -10 64.41 122.59 147.78 o
6 6 -10 3074.47 2948.38 362.73 o
0 7 -10 10519.50 10735.48 837.28 o
1 7 -10 282.79 284.88 138.63 o
2 7 -10 7303.66 7228.71 344.23 o
3 7 -10 5.89 -32.81 119.20 o
4 7 -10 5093.07 4358.05 300.44 o
5 7 -10 1159.60 1204.18 307.43 o
6 7 -10 2791.00 2691.61 358.68 o
0 8 -10 3999.88 2585.04 420.98 o
1 8 -10 633.55 446.99 161.11 o
2 8 -10 4227.38 3690.34 288.79 o
3 8 -10 247.68 462.30 176.48 o
4 8 -10 4728.10 4379.64 338.37 o
5 8 -10 1814.92 1350.96 289.17 o
0 9 -10 2678.39 1830.61 353.99 o
1 9 -10 529.91 789.94 316.18 o
2 9 -10 5786.59 6184.50 463.34 o
3 9 -10 94.79 -148.17 187.93 o
4 9 -10 3998.39 3797.62 378.49 o
0 10 -10 3643.57 3351.25 604.04 o
1 10 -10 1401.24 1611.79 382.63 o
2 10 -10 6478.29 6767.36 557.25 o
3 10 -10 454.79 225.83 231.86 o
2 0 -9 1997.87 2056.46 136.55 o
4 0 -9 1700.37 1792.34 151.61 o
6 0 -9 411.56 377.94 155.48 o
8 0 -9 1478.43 881.27 270.15 o
1 1 -9 115.87 73.86 58.30 o
2 1 -9 260.54 175.11 61.23 o
3 1 -9 877.35 872.37 86.40 o
4 1 -9 969.91 1122.44 127.50 o
5 1 -9 63.77 71.38 90.63 o
6 1 -9 417.14 547.26 113.63 o
7 1 -9 840.05 827.41 159.21 o
8 1 -9 1393.20 1300.46 203.37 o
9 1 -9 41.51 166.84 261.72 o
1 2 -9 374.76 313.25 66.61 o
2 2 -9 451.06 344.10 70.84 o
3 2 -9 1241.00 1233.40 96.64 o
4 2 -9 1166.39 1043.38 99.30 o
5 2 -9 89.77 131.38 90.53 o
6 2 -9 864.65 1085.29 128.94 o
7 2 -9 318.50 230.51 134.65 o
8 2 -9 965.18 771.47 167.91 o
9 2 -9 192.37 415.57 215.98 o
1 3 -9 934.74 1010.18 89.32 o
2 3 -9 203.66 190.34 70.52 o
3 3 -9 112.44 238.82 74.85 o
4 3 -9 560.85 614.40 90.48 o
5 3 -9 188.60 110.65 90.04 o
6 3 -9 856.26 765.75 133.26 o
7 3 -9 5.79 -70.20 115.21 o
8 3 -9 1396.71 1370.28 214.08 o
1 4 -9 1388.75 1295.26 119.01 o
2 4 -9 250.80 234.00 80.94 o
3 4 -9 94.94 323.40 84.15 o
4 4 -9 415.37 381.77 85.82 o
5 4 -9 393.59 272.36 110.69 o
6 4 -9 1774.26 1837.29 165.20 o
7 4 -9 201.05 364.64 142.97 o
8 4 -9 1095.34 837.00 211.11 o
1 5 -9 85.49 57.95 81.47 o
2 5 -9 245.05 217.67 84.13 o
3 5 -9 733.22 555.49 93.32 o
4 5 -9 304.27 215.02 96.57 o
5 5 -9 14.31 -101.71 101.71 o
6 5 -9 1700.27 1699.62 180.12 o
7 5 -9 287.19 264.65 183.85 o
8 5 -9 286.85 366.53 199.22 o
1 6 -9 252.25 109.35 94.57 o
2 6 -9 121.60 171.46 89.37 o
3 6 -9 152.42 267.47 96.94 o
4 6 -9 262.31 196.86 108.04 o
5 6 -9 8.23 -103.48 116.04 o
6 6 -9 330.40 534.16 149.36 o
7 6 -9 404.48 159.52 152.34 o
8 6 -9 606.93 496.74 252.04 o
1 7 -9 59.69 28.04 114.18 o
2 7 -9 589.20 673.05 121.18 o
3 7 -9 330.43 244.23 106.52 o
4 7 -9 228.11 291.56 123.28 o
5 7 -9 95.37 -2.46 133.15 o
6 7 -9 937.14 621.28 170.71 o
7 7 -9 64.52 391.69 192.11 o
1 8 -9 216.17 159.90 125.63 o
2 8 -9 182.39 226.45 115.49 o
3 8 -9 174.39 20.05 117.24 o
4 8 -9 499.80 271.07 140.69 o
5 8 -9 164.50 152.06 163.42 o
6 8 -9 644.12 593.13 238.52 o
1 9 -9 451.03 671.57 150.37 o
2 9 -9 513.96 483.66 134.36 o
3 9 -9 34.33 183.52 140.63 o
4 9 -9 301.54 358.89 171.32 o
5 9 -9 101.29 58.57 199.19 o
6 9 -9 565.55 847.28 276.82 o
1 10 -9 80.84 154.12 154.02 o
2 10 -9 136.32 -70.91 157.96 o
3 10 -9 69.72 253.52 194.30 o
4 10 -9 798.73 1031.91 229.02 o
5 10 -9 25.10 -107.17 280.88 o
1 11 -9 1.50 93.27 227.52 o
2 11 -9 11.33 133.18 195.48 o
3 11 -9 142.75 220.68 266.18 o
0 0 -8 47410.55 46716.01 1803.16 o
2 0 -8 9306.35 9752.47 286.01 o
4 0 -8 11643.62 11627.00 390.54 o
6 0 -8 3843.32 4653.73 292.51 o
8 0 -8 4299.02 4403.00 502.41 o
10 0 -8 5685.00 4428.20 1226.46 o
0 1 -8 36226.38 37562.64 967.87 o
1 1 -8 748.28 880.87 62.51 o
2 1 -8 11871.39 12471.50 238.65 o
3 1 -8 419.00 383.93 61.26 o
4 1 -8 17110.55 18692.36 387.82 o
5 1 -8 1295.54 1331.69 105.13 o
6 1 -8 7192.71 8157.97 270.36 o
7 1 -8 26.45 -1.71 94.53 o
8 1 -8 4607.84 5330.99 416.14 o
9 1 -8 90.34 193.67 158.81 o
10 1 -8 3834.19 3658.79 506.73 o
0 2 -8 11512.23 11108.60 321.05 o
1 2 -8 1260.61 1186.34 70.95 o
2 2 -8 6664.11 6623.66 159.55 o
3 2 -8 1410.40 1550.78 91.43 o
4 2 -8 16240.48 16948.34 355.00 o
5 2 -8 1302.13 1486.64 109.65 o
6 2 -8 9855.73 10832.16 312.88 o
7 2 -8 88.75 -57.74 93.15 o
8 2 -8 4478.78 4740.40 279.23 o
9 2 -8 269.50 437.89 180.75 o
0 3 -8 7029.54 6817.58 234.47 o
1 3 -8 1144.73 1056.25 70.56 o
2 3 -8 7486.25 7409.51 176.15 o
3 3 -8 49.49 -7.86 54.89 o
4 3 -8 11411.78 11527.88 278.67 o
5 3 -8 183.03 143.95 79.68 o
6 3 -8 7854.63 8931.60 303.94 o
7 3 -8 183.67 161.67 110.86 o
8 3 -8 5926.13 6688.66 364.01 o
9 3 -8 86.23 -37.05 181.13 o
0 4 -8 15982.85 15780.94 456.97 o
1 4 -8 1849.95 1869.75 86.27 o
2 4 -8 17166.93 18265.72 343.31 o
3 4 -8 224.13 256.03 65.19 o
4 4 -8 8966.22 9291.54 256.00 o
5 4 -8 151.69 121.91 89.42 o
6 4 -8 4249.18 4431.46 225.66 o
7 4 -8 40.88 -107.23 107.23 o
8 4 -8 5631.26 6132.29 455.11 o
9 4 -8 210.49 275.77 203.29 o
0 5 -8 10485.39 10940.02 334.82 o
1 5 -8 570.63 551.55 73.21 o
2 5 -8 17853.14 18672.25 378.61 o
3 5 -8 806.88 737.10 88.16 o
4 5 -8 5810.30 5680.13 226.55 o
5 5 -8 501.41 550.60 112.15 o
6 5 -8 4438.03 4129.33 220.81 o
7 5 -8 306.08 388.97 131.26 o
8 5 -8 5274.25 5836.49 460.30 o
9 5 -8 338.05 56.64 215.55 o
0 6 -8 3154.02 3275.33 216.69 o
1 6 -8 164.62 131.87 71.41 o
2 6 -8 10358.85 10098.95 264.73 o
3 6 -8 1051.72 1214.06 164.55 o
4 6 -8 6168.35 6823.25 258.15 o
5 6 -8 182.18 333.09 119.01 o
6 6 -8 7294.38 7454.25 371.79 o
7 6 -8 1034.94 1082.96 220.86 o
8 6 -8 6454.85 6276.78 450.52 o
0 7 -8 3715.92 3274.65 278.40 o
1 7 -8 240.77 184.66 84.50 o
2 7 -8 8529.52 9278.63 290.75 o
3 7 -8 887.71 964.64 132.06 o
4 7 -8 5728.27 6152.23 260.24 o
5 7 -8 104.54 43.51 109.17 o
6 7 -8 6015.51 6300.28 301.71 o
7 7 -8 594.94 500.23 163.18 o
8 7 -8 4312.54 4103.75 381.41 o
0 8 -8 7189.91 7472.99 511.71 o
1 8 -8 501.65 489.00 115.95 o
2 8 -8 7987.71 8837.51 328.57 o
3 8 -8 683.13 703.92 122.47 o
4 8 -8 4163.51 4090.50 260.86 o
5 8 -8 203.93 92.04 152.36 o
6 8 -8 4021.07 3842.38 260.08 o
7 8 -8 516.38 325.43 191.63 o
0 9 -8 7311.89 8393.71 561.97 o
1 9 -8 185.69 337.30 114.79 o
2 9 -8 4372.96 4522.24 243.32 o
3 9 -8 978.35 961.00 153.76 o
4 9 -8 3845.01 3861.72 286.61 o
5 9 -8 371.20 367.81 155.12 o
6 9 -8 2775.44 3113.89 288.01 o
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0 10 -8 6523.45 7643.60 560.15 o
1 10 -8 284.50 317.25 135.17 o
2 10 -8 5252.43 5674.25 316.42 o
3 10 -8 722.90 514.48 150.55 o
4 10 -8 6046.11 6674.97 358.65 o
5 10 -8 830.89 600.46 221.55 o
6 10 -8 4496.07 4460.27 510.36 o
0 11 -8 3730.85 3979.63 424.16 o
1 11 -8 1093.39 852.89 162.81 o
2 11 -8 2800.71 2886.48 269.16 o
3 11 -8 266.78 248.04 183.38 o
4 11 -8 5022.10 5326.74 560.89 o
5 11 -8 541.94 695.34 261.63 o
0 12 -8 4780.97 3694.94 866.07 o
1 12 -8 820.43 810.07 274.27 o
2 12 -8 2406.16 2991.14 336.72 o
3 12 -8 6.87 123.16 208.24 o
2 0 -7 2689.27 2904.36 128.44 o
4 0 -7 269.48 171.55 76.95 o
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10 0 -7 2035.08 1917.13 372.88 o
1 1 -7 48.79 47.49 37.75 o
2 1 -7 1087.30 983.18 56.01 o
3 1 -7 3590.05 3909.35 111.40 o
4 1 -7 642.93 600.57 63.57 o
5 1 -7 209.00 226.70 61.88 o
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7 1 -7 116.66 0.38 88.79 o
8 1 -7 925.34 911.21 138.81 o
9 1 -7 17.14 96.68 130.98 o
10 1 -7 1195.09 933.99 255.13 o
1 2 -7 1590.46 1695.73 66.27 o
2 2 -7 584.05 541.35 51.52 o
3 2 -7 386.35 292.92 50.98 o
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5 2 -7 1643.92 1748.51 91.67 o
6 2 -7 653.58 671.73 88.99 o
7 2 -7 1092.35 1148.25 118.16 o
8 2 -7 1595.18 1458.27 142.74 o
9 2 -7 17.84 311.82 157.18 o
10 2 -7 493.31 199.24 202.41 o
1 3 -7 3146.23 3547.27 89.67 o
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6 3 -7 1119.69 1005.66 106.57 o
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8 3 -7 1047.18 794.53 142.06 o
9 3 -7 574.50 523.92 177.41 o
10 3 -7 1207.15 1085.39 238.55 o
1 4 -7 1115.02 1154.54 61.88 o
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3 4 -7 88.14 12.31 49.99 o
4 4 -7 2116.24 2308.76 111.61 o
5 4 -7 198.05 148.43 81.69 o
6 4 -7 2009.82 1927.88 136.73 o
7 4 -7 207.21 138.72 100.17 o
8 4 -7 1189.88 980.96 156.20 o
9 4 -7 228.38 566.77 159.35 o
10 4 -7 1388.86 1115.32 240.55 o
1 5 -7 1032.17 917.20 67.32 o
2 5 -7 46.97 56.84 52.77 o
3 5 -7 68.58 106.52 61.48 o
4 5 -7 1688.17 1833.32 116.27 o
5 5 -7 1247.35 1367.50 116.26 o
6 5 -7 639.48 660.67 123.90 o
7 5 -7 760.83 771.62 146.72 o
8 5 -7 1503.53 1438.49 200.54 o
9 5 -7 799.18 550.26 205.58 o
1 6 -7 10.97 3.91 61.08 o
2 6 -7 1050.02 1177.71 86.97 o
3 6 -7 570.15 532.65 83.11 o
4 6 -7 558.25 494.98 98.03 o
5 6 -7 15.50 -46.29 88.73 o
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7 6 -7 4.34 -107.18 107.18 o
8 6 -7 773.58 694.46 182.78 o
9 6 -7 240.10 -76.82 196.54 o
1 7 -7 371.38 281.99 72.74 o
2 7 -7 330.39 240.17 75.09 o
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