#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/43/2104308.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_2104308_Fobs
loop_
_publ_author_name
'Daszkiewicz, Marek'
'Gulay, Lubomir D.'
'Lychmanyuk, Olga S.'
_publ_section_title
;
Ln~3~M~1{-~\d}TX~7~ -- quasi-isostructural compounds:
stereochemistry and silver-ion motion in the Ln~3~Ag~1{-~\d}GeS~7~ (Ln
= La--Nd, Sm, Gd--Er and Y; \d = 0.11--0.50) compounds
;
_journal_issue 2
_journal_name_full 'Acta Crystallographica Section B'
_journal_page_first 126
_journal_page_last 133
_journal_volume 65
_journal_year 2009
_space_group_IT_number 173
_symmetry_space_group_name_Hall 'P 6c'
_symmetry_space_group_name_H-M 'P 63'
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_cell_length_a 9.9637
_cell_length_b 9.9637
_cell_length_c 5.7660
_exptl_crystal_F_000 766.00
_reflns_d_resolution_high 0.8109
_[local]_cod_data_source_file bp5017gdsup7.hkl
_[local]_cod_data_source_block gd
#BEGIN Tags that were not found in dictionaries:
_shelx_title ' Gd3AgGeS7 in P6(3)'
_shelx_refln_list_code 4
_shelx_F_calc_maximum 329.94
_shelx_F_squared_multiplier 1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, 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
0 1 -7 2938.03 2806.09 61.31 o
-1 2 -7 1486.02 1411.24 51.99 o
0 0 -6 10280.84 10295.72 228.83 o
0 1 -6 1847.74 1877.19 40.51 o
-1 2 -6 6335.98 6480.51 88.55 o
0 2 -6 5194.96 5276.45 62.23 o
-2 3 -6 12732.81 12707.27 123.26 o
-1 3 -6 99.70 141.98 22.98 o
0 3 -6 1319.90 1316.07 38.55 o
-3 4 -6 6188.96 6370.52 85.94 o
-2 4 -6 4051.33 4086.43 62.32 o
-1 4 -6 2727.96 2705.10 51.06 o
0 4 -6 1090.31 997.89 40.78 o
-4 5 -6 4022.27 3792.39 117.83 o
-3 5 -6 735.40 725.41 43.94 o
-2 5 -6 625.00 559.89 34.94 o
-1 5 -6 1706.18 1663.72 44.69 o
0 5 -6 1026.82 978.57 43.64 o
-5 6 -6 3660.12 3531.82 162.22 o
-4 6 -6 604.57 525.47 56.35 o
-3 6 -6 7734.07 7705.02 123.80 o
-2 6 -6 708.22 681.94 44.13 o
-1 6 -6 16681.15 16919.15 180.32 o
0 1 -5 7697.09 7880.84 92.60 o
-1 2 -5 4050.64 4115.66 45.38 o
0 2 -5 7671.92 7776.93 62.27 o
-2 3 -5 2361.09 2402.47 37.76 o
-1 3 -5 2973.26 3040.32 39.84 o
0 3 -5 4131.51 4124.76 53.35 o
-3 4 -5 905.31 884.13 26.28 o
-2 4 -5 292.81 302.56 22.36 o
-1 4 -5 25009.89 25907.26 174.94 o
0 4 -5 490.85 549.50 46.78 o
-4 5 -5 15934.45 16434.39 192.39 o
-3 5 -5 249.78 319.43 29.79 o
-2 5 -5 11160.82 11399.18 164.76 o
-1 5 -5 804.29 777.08 33.22 o
0 5 -5 814.09 764.05 39.13 o
-5 6 -5 4351.31 4319.48 112.77 o
-4 6 -5 20.36 60.28 20.32 o
-3 6 -5 10714.85 10660.71 197.62 o
-2 6 -5 1542.43 1562.80 41.39 o
-1 6 -5 2664.07 2632.67 66.60 o
0 6 -5 2200.80 2215.66 70.54 o
-6 7 -5 22556.50 23687.11 459.57 o
-5 7 -5 787.14 717.81 39.87 o
-4 7 -5 1244.58 1222.76 45.53 o
-3 7 -5 2748.80 2796.28 82.16 o
-2 7 -5 2682.90 2631.27 61.21 o
-1 7 -5 691.14 638.72 44.77 o
0 7 -5 387.36 402.17 51.50 o
-7 8 -5 507.16 493.01 52.27 o
-6 8 -5 2481.04 2478.35 71.88 o
-5 8 -5 895.37 842.45 59.78 o
-4 8 -5 2011.60 1878.26 62.96 o
-3 8 -5 16885.36 17479.46 370.01 o
-2 8 -5 6322.62 6315.98 131.74 o
-1 8 -5 8415.08 8519.04 365.96 o
0 0 -4 85403.77 83086.69 2801.34 o
-1 2 -4 9184.65 9572.41 70.75 o
0 2 -4 4706.78 4740.80 49.89 o
-2 3 -4 13859.82 14030.62 120.21 o
-1 3 -4 354.59 377.01 16.09 o
0 3 -4 4198.19 4210.13 49.43 o
-3 4 -4 27481.33 27786.56 237.29 o
-2 4 -4 16407.74 16535.23 100.89 o
-1 4 -4 6399.87 6484.93 49.53 o
0 4 -4 5195.67 5164.73 46.80 o
-4 5 -4 7611.42 7585.07 82.82 o
-2 5 -4 5278.80 5214.23 77.49 o
-1 5 -4 1042.12 1067.02 28.47 o
0 5 -4 44.95 95.48 17.06 o
-5 6 -4 724.58 717.90 31.55 o
-4 6 -4 390.05 408.94 23.31 o
-3 6 -4 1900.04 1981.50 38.87 o
-2 6 -4 85.03 112.44 19.15 o
-1 6 -4 28082.35 28888.83 402.61 o
0 6 -4 687.11 676.30 35.42 o
-6 7 -4 7865.33 8133.66 91.65 o
-5 7 -4 5609.30 5574.63 61.67 o
-4 7 -4 11975.55 11853.68 316.03 o
-3 7 -4 4159.43 4230.04 104.94 o
-2 7 -4 166.10 145.68 22.96 o
-1 7 -4 1480.60 1442.54 44.00 o
0 7 -4 1842.55 1842.21 57.80 o
-7 8 -4 246.80 300.35 37.20 o
-6 8 -4 731.74 738.65 45.16 o
-5 8 -4 11271.88 11138.74 249.22 o
-4 8 -4 2427.42 2349.28 108.89 o
-3 8 -4 3421.05 3497.91 92.52 o
-2 8 -4 2123.12 2086.13 52.06 o
-1 8 -4 3289.67 3310.15 117.86 o
0 8 -4 11181.54 11641.08 308.72 o
-8 9 -4 4554.72 4478.42 159.72 o
-7 9 -4 3915.20 3908.73 105.69 o
-6 9 -4 1943.07 1908.37 58.70 o
-5 9 -4 4483.75 4531.61 83.77 o
-4 9 -4 82.97 102.99 33.19 o
-3 9 -4 7914.75 7655.68 234.20 o
-2 9 -4 1152.38 1166.14 83.85 o
-1 9 -4 421.90 409.63 57.47 o
-6 10 -4 3056.32 2991.50 173.91 o
-5 10 -4 2620.50 2533.84 121.18 o
-4 10 -4 3273.66 3201.47 117.30 o
0 1 -3 5024.25 5120.39 39.58 o
-1 2 -3 7298.07 7379.98 72.35 o
0 2 -3 34060.68 34492.97 209.29 o
-2 3 -3 6729.40 6725.05 51.11 o
-1 3 -3 2309.65 2300.54 23.39 o
0 3 -3 9579.66 9456.85 80.92 o
-3 4 -3 2635.14 2609.40 27.98 o
-2 4 -3 326.56 364.61 14.51 o
-1 4 -3 31132.17 32214.32 320.36 o
0 4 -3 11372.89 11364.73 135.50 o
-4 5 -3 29488.11 30190.93 224.96 o
-3 5 -3 3869.75 3895.58 43.06 o
-2 5 -3 9797.87 10026.90 117.50 o
-1 5 -3 1126.73 1196.65 28.45 o
0 5 -3 10642.46 10818.37 165.86 o
-5 6 -3 2955.98 3005.23 54.10 o
-4 6 -3 5973.43 5930.88 66.00 o
-3 6 -3 20340.86 20715.38 285.70 o
-2 6 -3 5506.31 5650.02 124.12 o
-1 6 -3 1816.67 1706.51 38.98 o
0 6 -3 4796.64 4857.54 108.90 o
-6 7 -3 28419.47 29735.56 411.43 o
-5 7 -3 1118.43 1143.67 37.73 o
-4 7 -3 2062.87 2118.55 42.71 o
-3 7 -3 13230.43 13588.48 256.69 o
-2 7 -3 4201.16 4240.17 64.62 o
-1 7 -3 7662.83 7629.16 81.63 o
0 7 -3 6097.35 6181.90 192.37 o
-7 8 -3 1065.60 1112.33 60.59 o
-6 8 -3 829.20 935.59 40.79 o
-5 8 -3 1388.01 1385.51 44.26 o
-4 8 -3 2600.23 2598.57 47.06 o
-3 8 -3 20345.21 20653.48 262.56 o
-2 8 -3 6578.67 6593.28 83.31 o
-1 8 -3 17100.02 17367.81 416.86 o
0 8 -3 683.28 657.18 47.01 o
-8 9 -3 290.11 318.97 44.95 o
-7 9 -3 14387.31 14883.03 349.37 o
-6 9 -3 4954.80 4897.04 81.21 o
-5 9 -3 20652.11 21082.66 578.34 o
-4 9 -3 1975.39 2057.69 49.96 o
-3 9 -3 63.52 127.43 26.42 o
-2 9 -3 1424.91 1432.92 71.53 o
-1 9 -3 5066.65 5031.88 139.77 o
0 9 -3 416.10 347.17 50.03 o
-9 10 -3 102.81 77.84 35.86 o
-8 10 -3 3950.20 3975.17 73.90 o
-7 10 -3 1075.44 1143.40 53.90 o
-6 10 -3 2025.63 1966.53 73.70 o
-5 10 -3 2488.18 2541.06 60.42 o
-4 10 -3 267.77 296.35 35.60 o
-3 10 -3 596.08 488.27 45.62 o
-2 10 -3 13590.03 13609.95 180.44 o
-1 10 -3 4989.60 5182.07 321.83 o
-7 11 -3 343.66 365.40 45.92 o
-6 11 -3 2482.30 2469.07 77.93 o
-5 11 -3 12174.40 12292.93 531.47 o
-4 11 -3 2114.01 2084.31 66.27 o
0 0 -2 90291.92 83779.61 2583.78 o
0 1 -2 5485.11 5807.31 42.51 o
-1 2 -2 16153.94 16542.31 81.35 o
0 2 -2 42059.71 43266.76 291.78 o
-2 3 -2 34122.43 34331.52 400.66 o
-1 3 -2 5280.59 5389.22 60.77 o
0 3 -2 2452.29 2520.81 23.27 o
-3 4 -2 17754.62 17339.91 166.75 o
-2 4 -2 31642.81 31901.90 263.55 o
-1 4 -2 23193.52 23700.46 223.37 o
0 4 -2 12808.71 12765.68 176.32 o
-4 5 -2 6055.43 6073.06 83.61 o
-3 5 -2 2313.09 2361.95 28.10 o
-2 5 -2 7041.73 7129.52 78.41 o
-1 5 -2 1954.37 1992.93 34.92 o
0 5 -2 1028.57 1016.94 22.89 o
-5 6 -2 20387.89 20196.57 371.04 o
-4 6 -2 1617.49 1575.17 34.07 o
-3 6 -2 13443.26 13565.75 173.11 o
-2 6 -2 1059.25 1068.65 26.41 o
-1 6 -2 39877.16 38822.09 479.91 o
0 6 -2 1159.83 1192.67 48.19 o
-6 7 -2 11205.71 11416.72 256.12 o
-5 7 -2 16905.63 17032.26 339.59 o
-4 7 -2 16890.94 16828.20 232.82 o
-3 7 -2 10852.77 10922.72 124.23 o
-2 7 -2 920.98 939.58 28.37 o
-1 7 -2 1103.98 1104.41 37.76 o
0 7 -2 5221.84 5188.67 129.56 o
-7 8 -2 2128.46 2188.65 55.95 o
-6 8 -2 3080.61 3097.08 57.32 o
-5 8 -2 4842.62 4723.07 71.77 o
-4 8 -2 1445.37 1379.90 46.20 o
-3 8 -2 10837.12 10898.72 142.79 o
-2 8 -2 2283.37 2106.65 43.14 o
-1 8 -2 1323.44 1269.56 35.82 o
0 8 -2 12874.00 13048.00 334.00 o
-8 9 -2 9983.11 10044.30 179.17 o
-7 9 -2 4957.58 4864.77 86.95 o
-6 9 -2 3073.39 3047.61 55.98 o
-5 9 -2 4648.64 4612.26 110.05 o
-4 9 -2 3887.69 3726.06 111.58 o
-3 9 -2 16349.56 16173.01 340.94 o
-2 9 -2 1263.80 1212.65 48.69 o
-1 9 -2 1173.35 1142.42 50.73 o
0 9 -2 4422.16 4248.05 95.34 o
-9 10 -2 1545.76 1583.36 58.50 o
-8 10 -2 8602.03 8779.13 152.99 o
-7 10 -2 1401.72 1418.48 44.12 o
-6 10 -2 2451.51 2461.63 77.07 o
-5 10 -2 3146.31 3095.04 72.88 o
-4 10 -2 6060.87 5955.33 190.56 o
-3 10 -2 7541.97 7397.26 214.88 o
-2 10 -2 5020.52 4999.45 144.16 o
-1 10 -2 3776.88 3695.82 166.34 o
0 10 -2 8227.58 7855.97 134.15 o
-9 11 -2 3445.98 3340.90 119.36 o
-8 11 -2 432.94 440.96 45.19 o
-7 11 -2 27453.92 27812.50 765.01 o
-6 11 -2 376.40 351.64 42.63 o
-5 11 -2 5974.53 5947.92 239.03 o
-4 11 -2 4784.20 4667.58 197.29 o
-3 11 -2 3432.01 3294.35 70.23 o
-2 11 -2 338.57 351.90 48.33 o
-1 2 -1 12225.37 12569.87 169.27 o
0 2 -1 56097.66 57208.25 536.19 o
-2 3 -1 3493.10 3620.46 45.77 o
0 3 -1 16374.98 16527.10 213.25 o
-3 4 -1 1524.31 1577.41 28.00 o
-2 4 -1 776.46 827.54 21.40 o
-1 4 -1 39677.61 40376.02 708.47 o
0 4 -1 16068.79 15963.12 245.60 o
-4 5 -1 45489.17 45491.02 708.02 o
-3 5 -1 7539.70 7255.67 75.57 o
-2 5 -1 11879.85 11700.07 170.46 o
-1 5 -1 1188.78 1261.54 20.18 o
0 5 -1 17743.47 16862.78 331.90 o
-5 6 -1 1146.23 1168.88 26.41 o
-4 6 -1 6227.04 6213.79 102.42 o
-3 6 -1 29698.01 30467.62 374.87 o
-2 6 -1 14173.92 13878.11 185.94 o
-1 6 -1 442.85 441.96 20.47 o
0 6 -1 6074.24 5983.22 122.16 o
-6 7 -1 31340.90 31515.01 519.26 o
-5 7 -1 1948.21 1848.35 62.05 o
-4 7 -1 189.28 173.29 17.97 o
-3 7 -1 24330.40 24809.41 472.67 o
-2 7 -1 6199.65 6033.29 96.73 o
-1 7 -1 12324.33 12375.75 306.69 o
0 7 -1 9264.50 9386.54 223.18 o
-7 8 -1 1576.07 1599.57 40.86 o
-6 8 -1 114.32 209.34 39.03 o
-5 8 -1 267.62 257.64 25.62 o
-4 8 -1 4479.59 4377.37 99.85 o
-3 8 -1 21681.68 21726.66 341.97 o
-2 8 -1 3599.21 3592.21 111.56 o
-1 8 -1 22489.83 23086.48 557.96 o
0 8 -1 1524.48 1540.04 38.77 o
-8 9 -1 952.20 949.97 43.86 o
-7 9 -1 23821.69 24435.76 481.52 o
-6 9 -1 6082.75 5896.63 126.29 o
-5 9 -1 26611.97 26181.76 580.80 o
-4 9 -1 923.14 962.86 39.42 o
-3 9 -1 106.27 131.83 20.16 o
-2 9 -1 1797.72 1827.41 66.35 o
-1 9 -1 6515.79 6810.98 164.27 o
0 9 -1 493.45 497.06 34.42 o
-9 10 -1 264.40 290.46 40.73 o
-8 10 -1 4908.84 5008.08 122.89 o
-7 10 -1 586.07 542.68 32.93 o
-6 10 -1 574.29 527.60 35.06 o
-5 10 -1 3409.45 3273.66 53.56 o
-4 10 -1 822.67 760.90 40.73 o
-3 10 -1 142.77 159.21 30.65 o
-2 10 -1 18053.52 18885.93 529.70 o
-1 10 -1 3416.63 3483.51 64.80 o
0 10 -1 11556.92 11717.78 256.22 o
-10 11 -1 1933.66 1979.97 92.41 o
-9 11 -1 13326.88 13606.97 398.39 o
-8 11 -1 1683.09 1678.70 56.37 o
-7 11 -1 473.97 444.34 44.17 o
-6 11 -1 1587.11 1655.88 53.17 o
-5 11 -1 18339.59 18015.33 347.53 o
-4 11 -1 2882.02 2748.77 115.63 o
-3 11 -1 8239.84 8314.42 151.60 o
-2 11 -1 4406.75 4441.97 128.79 o
-1 11 -1 1153.99 1067.61 70.05 o
-7 12 -1 1156.96 1122.92 55.49 o
-6 12 -1 2434.24 2366.25 65.15 o
-5 12 -1 367.95 334.46 43.51 o
-2 3 0 31789.84 30333.35 690.07 o
-1 3 0 1526.36 1586.67 30.56 o
0 3 0 1191.88 1164.92 34.21 o
-3 4 0 65446.62 60955.53 1036.19 o
-2 4 0 108860.98 107968.63 1435.67 o
-1 4 0 15924.24 15460.54 268.68 o
0 4 0 12226.94 12178.70 135.26 o
-3 5 0 315.09 402.30 32.14 o
-2 5 0 10150.36 10013.11 176.39 o
-1 5 0 21229.37 20986.83 347.08 o
-5 6 0 1324.00 1326.10 24.25 o
-3 6 0 2108.74 2147.95 35.65 o
-2 6 0 132.34 174.46 15.59 o
-1 6 0 55004.66 55355.85 1070.86 o
0 6 0 5527.41 5581.74 64.14 o
-6 7 0 15789.41 16154.55 297.67 o
-5 7 0 37630.50 37850.26 763.73 o
-4 7 0 23506.89 22667.66 701.65 o
-3 7 0 8700.76 7948.15 220.05 o
-2 7 0 7579.50 7478.56 181.86 o
-1 7 0 2146.83 2091.95 42.00 o
0 7 0 3117.00 3137.06 45.64 o
-7 8 0 5946.43 5997.66 121.91 o
-6 8 0 1640.54 1526.44 50.55 o
-5 8 0 19752.19 19628.08 395.23 o
-4 8 0 523.24 545.69 25.72 o
-3 8 0 7071.24 6762.41 113.95 o
-2 8 0 3286.84 3297.37 64.65 o
-1 8 0 87.91 114.79 21.43 o
0 8 0 20399.67 20760.14 242.94 o
-8 9 0 7758.04 7845.11 87.24 o
-7 9 0 7238.89 7172.08 187.33 o
-6 9 0 296.74 307.90 27.66 o
-5 9 0 7781.19 7626.44 129.94 o
-4 9 0 4.60 85.38 26.44 o
-3 9 0 37046.05 37429.90 699.20 o
-2 9 0 1750.96 1717.47 46.86 o
-1 9 0 101.42 93.14 20.03 o
0 9 0 21040.11 21854.90 333.93 o
-9 10 0 1437.09 1513.78 59.56 o
-8 10 0 134.11 162.55 31.94 o
-7 10 0 1978.37 1943.61 63.02 o
-6 10 0 5450.54 5176.36 153.41 o
-5 10 0 11.66 54.18 16.40 o
-4 10 0 5424.12 5151.54 184.97 o
-3 10 0 7116.03 6927.74 164.21 o
-2 10 0 413.19 397.58 33.86 o
-1 10 0 5308.23 5151.47 140.37 o
0 10 0 2561.47 2366.51 72.76 o
-10 11 0 2099.98 2120.07 79.78 o
-9 11 0 4185.34 4407.61 74.82 o
-8 11 0 15.56 64.97 28.09 o
-7 11 0 45618.31 46318.75 1480.06 o
-6 11 0 2076.00 1985.00 61.50 o
-5 11 0 8024.34 8055.60 182.43 o
-4 11 0 2271.95 2076.63 65.01 o
-3 11 0 5103.70 5126.35 143.03 o
-2 11 0 1593.47 1663.09 60.68 o
-1 11 0 3244.77 3262.60 75.51 o
-8 12 0 126.21 121.05 29.08 o
-7 12 0 171.49 203.10 43.87 o
-6 12 0 51.75 67.00 22.95 o
-5 12 0 16.52 36.21 18.94 o
-4 12 0 1992.24 1859.23 53.75 o
0 1 1 4433.45 4452.04 108.71 o
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0 2 1 55897.74 55807.96 868.05 o
-2 3 1 3054.47 3105.30 37.99 o
0 3 1 17199.32 17129.51 227.18 o
-3 4 1 1390.09 1353.14 19.70 o
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-1 4 1 39570.35 38566.12 371.74 o
0 4 1 15079.10 15042.81 215.92 o
-4 5 1 46402.99 45819.95 635.74 o
-3 5 1 7481.17 7443.78 87.21 o
-2 5 1 11261.11 10925.67 157.13 o
-1 5 1 1274.58 1322.28 25.58 o
0 5 1 16507.34 16113.59 212.46 o
-5 6 1 1279.50 1318.66 25.15 o
-4 6 1 5585.57 5691.75 66.41 o
-3 6 1 29626.98 30222.52 357.20 o
-2 6 1 14781.07 14465.91 228.65 o
-1 6 1 658.23 674.12 20.65 o
0 6 1 5597.63 5507.30 61.52 o
-6 7 1 32721.01 32912.00 380.97 o
-5 7 1 1843.24 1821.50 31.07 o
-4 7 1 132.48 216.67 29.25 o
-3 7 1 24206.58 24129.08 450.30 o
-2 7 1 6495.73 6136.34 76.86 o
-1 7 1 11794.52 11554.04 149.68 o
0 7 1 8655.07 8535.59 132.70 o
-7 8 1 1525.46 1516.14 71.72 o
-6 8 1 132.93 200.86 20.20 o
-5 8 1 201.29 248.25 22.19 o
-4 8 1 4163.61 4165.59 80.39 o
-3 8 1 22487.44 22115.63 473.14 o
-2 8 1 4369.35 4301.20 115.92 o
-1 8 1 21013.97 21446.82 274.19 o
0 8 1 1527.57 1457.50 37.13 o
-8 9 1 1202.35 1236.64 38.20 o
-7 9 1 24695.69 24696.11 394.07 o
-6 9 1 5705.25 5546.57 139.78 o
-5 9 1 24389.42 24596.34 329.46 o
-4 9 1 1059.35 1029.87 42.92 o
-3 9 1 124.04 137.43 19.75 o
-2 9 1 1657.29 1629.06 47.77 o
-1 9 1 5894.55 5963.61 79.42 o
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