#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216670.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_2216670_Fobs
loop_
_publ_author_name
'Srinivasan, Bikshandarkoil R.'
'Girkar, Siddhali V.'
'Raghavaiah, Pallepogu'
_publ_section_title
;
 Bis[benzyl(methyl)ammonium] tetrasulfidotungstate(VI)
;
_journal_coeditor_code           NC2077
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3100
_journal_page_last               m3101
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.057
_cell_angle_beta                 90.539
_cell_angle_gamma                100.584
_cell_length_a                   7.2178
_cell_length_b                   10.7965
_cell_length_c                   14.9005
_exptl_crystal_F_000             544.00
_reflns_d_resolution_high        0.8067
_[local]_cod_data_source_file    nc2077Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' eju76_m in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            219.00
_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'
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 0 0 4097.38 4393.47 56.52 o
2 0 0 3140.80 3129.27 42.62 o
3 0 0 10103.67 10217.23 131.99 o
4 0 0 7803.44 8068.11 107.51 o
5 0 0 427.03 432.30 16.17 o
6 0 0 2123.98 2187.02 45.16 o
7 0 0 1056.58 1114.44 40.23 o
8 0 0 7.73 10.06 9.16 o
-8 1 0 1164.26 1199.45 67.60 o
-7 1 0 2549.65 2586.59 53.14 o
-6 1 0 336.11 323.36 15.18 o
-5 1 0 1518.94 1501.71 27.48 o
-4 1 0 20796.07 21165.91 268.73 o
-3 1 0 3498.08 3623.60 50.62 o
-2 1 0 10265.49 10638.39 135.33 o
-1 1 0 8646.29 9173.97 116.05 o
0 1 0 10940.42 10623.59 134.43 o
1 1 0 13454.59 13575.72 213.12 o
2 1 0 21096.80 21182.22 265.61 o
3 1 0 1532.78 1428.58 23.16 o
4 1 0 20.09 17.48 3.06 o
5 1 0 5812.84 5908.19 97.86 o
6 1 0 1714.16 1691.51 38.43 o
7 1 0 327.42 313.11 20.76 o
8 1 0 1099.57 1166.35 44.75 o
-7 2 0 362.01 416.96 17.03 o
-6 2 0 1737.22 1709.86 37.53 o
-5 2 0 8416.48 8997.79 121.19 o
-4 2 0 4714.49 4840.89 67.77 o
-3 2 0 3487.18 3593.48 50.36 o
-2 2 0 18019.83 18015.77 226.52 o
-1 2 0 7632.73 7613.73 97.31 o
0 2 0 7938.34 7824.56 100.14 o
1 2 0 9435.49 9796.70 125.49 o
2 2 0 4459.33 4486.92 60.40 o
3 2 0 2723.89 2787.27 40.65 o
4 2 0 5856.68 6046.96 82.83 o
5 2 0 3444.31 3455.44 63.25 o
6 2 0 1308.08 1274.71 32.54 o
7 2 0 2826.53 2691.56 73.71 o
8 2 0 465.10 464.46 27.96 o
-8 3 0 963.03 1030.70 59.91 o
-7 3 0 1503.55 1571.35 37.92 o
-6 3 0 3726.24 3817.76 81.41 o
-5 3 0 735.81 703.81 19.29 o
-4 3 0 3570.85 3691.41 53.85 o
-3 3 0 9152.97 9251.42 120.77 o
-2 3 0 43.70 47.21 4.64 o
-1 3 0 5675.34 5856.08 77.03 o
0 3 0 9910.86 9820.85 126.37 o
1 3 0 9589.21 9679.95 125.08 o
2 3 0 5629.72 5679.87 76.40 o
3 3 0 12320.73 12678.49 164.14 o
4 3 0 3335.16 3228.21 117.78 o
5 3 0 474.89 474.78 17.51 o
6 3 0 5499.41 5792.78 101.54 o
7 3 0 895.25 915.75 38.66 o
8 3 0 49.57 53.01 13.49 o
-7 4 0 2696.25 2828.27 70.14 o
-6 4 0 14.93 18.73 5.66 o
-5 4 0 3808.58 3626.16 118.94 o
-4 4 0 5770.43 5886.01 81.43 o
-3 4 0 3451.84 3652.62 52.14 o
-2 4 0 4535.71 4747.58 80.43 o
-1 4 0 17778.51 17490.40 347.75 o
0 4 0 5182.70 5292.83 72.08 o
1 4 0 1600.21 1533.22 46.23 o
2 4 0 29515.51 29486.38 371.44 o
3 4 0 4534.84 4667.60 79.45 o
4 4 0 955.03 920.02 31.96 o
5 4 0 2450.98 2479.42 51.25 o
6 4 0 1354.95 1381.20 55.99 o
7 4 0 73.17 67.40 13.83 o
-8 5 0 1344.69 1383.41 93.49 o
-7 5 0 224.33 266.91 18.26 o
-6 5 0 2453.31 2443.07 63.01 o
-5 5 0 4522.66 4716.23 69.14 o
-4 5 0 1149.23 1077.84 21.17 o
-3 5 0 2085.45 2168.18 49.15 o
-2 5 0 25474.38 26209.69 330.79 o
-1 5 0 2940.41 2831.95 42.37 o
0 5 0 1501.29 1366.91 26.42 o
1 5 0 7822.88 7568.03 102.40 o
2 5 0 2954.09 2860.49 44.25 o
3 5 0 1131.31 1098.02 28.20 o
4 5 0 3719.01 3629.78 88.45 o
5 5 0 513.63 505.73 20.10 o
6 5 0 60.82 51.85 14.79 o
7 5 0 898.25 926.04 55.18 o
-8 6 0 87.32 95.85 15.11 o
-7 6 0 491.78 523.91 54.94 o
-6 6 0 5272.04 5335.56 115.73 o
-5 6 0 960.94 959.93 25.62 o
-4 6 0 1025.79 985.39 24.95 o
-3 6 0 7164.36 7369.31 117.18 o
-2 6 0 8090.15 8126.56 109.46 o
-1 6 0 4760.04 4759.68 68.03 o
0 6 0 7505.72 7687.52 105.19 o
1 6 0 701.61 706.19 16.87 o
2 6 0 278.81 249.03 13.12 o
3 6 0 3339.02 3274.19 63.41 o
4 6 0 777.31 792.68 54.51 o
5 6 0 292.95 303.04 16.56 o
6 6 0 1280.79 1221.38 74.24 o
-8 7 0 263.81 279.84 21.61 o
-7 7 0 1045.05 1040.93 39.65 o
-6 7 0 1638.39 1658.68 50.82 o
-5 7 0 1041.95 969.73 34.75 o
-4 7 0 5972.75 6216.27 103.65 o
-3 7 0 98.53 99.77 10.89 o
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-1 7 0 5550.44 5376.26 170.25 o
0 7 0 534.47 530.77 17.59 o
1 7 0 2080.94 2030.06 36.09 o
2 7 0 2102.92 2103.70 46.26 o
3 7 0 2969.12 2672.36 81.85 o
4 7 0 677.47 643.06 24.42 o
5 7 0 2450.00 2522.07 86.79 o
6 7 0 528.11 501.15 30.01 o
-7 8 0 94.94 130.48 33.53 o
-6 8 0 684.82 632.63 30.13 o
-5 8 0 2339.27 2389.67 80.15 o
-4 8 0 429.45 414.15 21.60 o
-3 8 0 2592.84 2612.74 65.27 o
-2 8 0 4180.45 3974.34 73.08 o
-1 8 0 1682.65 1667.40 52.35 o
0 8 0 590.96 596.78 21.01 o
1 8 0 4866.41 4962.24 89.10 o
2 8 0 1396.31 1381.13 36.45 o
3 8 0 22.75 25.23 8.70 o
4 8 0 2732.70 2496.94 120.48 o
5 8 0 811.76 816.95 59.29 o
-7 9 0 432.69 452.75 27.69 o
-6 9 0 1398.69 1436.30 49.54 o
-5 9 0 363.35 335.39 38.28 o
-4 9 0 1304.61 1275.10 43.10 o
-3 9 0 2523.24 2490.04 56.85 o
-2 9 0 676.92 653.27 23.37 o
-1 9 0 477.79 479.52 20.48 o
0 9 0 5746.56 5674.92 228.46 o
1 9 0 2006.62 2044.00 60.90 o
2 9 0 302.65 266.54 22.14 o
3 9 0 1575.33 1570.07 46.26 o
4 9 0 498.21 517.97 29.98 o
-6 10 0 189.02 170.64 42.90 o
-5 10 0 51.54 53.42 15.15 o
-4 10 0 2563.78 2573.39 71.24 o
-3 10 0 1128.24 1094.90 43.46 o
-2 10 0 131.41 172.49 13.54 o
-1 10 0 1620.78 1674.73 42.17 o
0 10 0 1045.80 1109.98 43.04 o
1 10 0 550.38 542.76 30.83 o
2 10 0 1376.34 1374.78 67.67 o
3 10 0 81.20 91.49 16.88 o
-5 11 0 811.39 791.58 36.51 o
-4 11 0 840.74 801.37 51.55 o
-3 11 0 371.69 377.43 49.09 o
-2 11 0 2036.46 2011.86 98.11 o
-1 11 0 132.89 126.04 30.37 o
0 11 0 321.26 289.46 23.69 o
1 11 0 1095.15 1138.83 46.37 o
2 11 0 239.45 260.00 23.90 o
-4 12 0 199.81 214.91 27.66 o
-3 12 0 1118.83 1103.62 98.56 o
-2 12 0 155.67 203.29 19.72 o
-1 12 0 430.87 487.23 52.47 o
0 12 0 605.35 633.39 42.74 o
-1 -12 1 0.30 1.30 10.81 o
0 -12 1 552.53 636.11 34.66 o
1 -12 1 1018.38 1122.97 62.67 o
2 -12 1 228.33 264.14 35.02 o
3 -12 1 776.24 706.87 34.69 o
4 -12 1 896.62 897.77 56.06 o
-2 -11 1 96.74 98.08 17.88 o
-1 -11 1 1016.29 1023.33 43.91 o
0 -11 1 2061.41 2027.80 108.49 o
1 -11 1 318.01 326.51 28.06 o
2 -11 1 741.85 753.20 27.58 o
3 -11 1 1935.23 1826.82 57.30 o
4 -11 1 3.31 -2.44 9.41 o
5 -11 1 308.94 303.63 28.89 o
-4 -10 1 779.85 838.35 59.62 o
-3 -10 1 186.15 204.28 28.02 o
-2 -10 1 637.61 623.83 33.21 o
-1 -10 1 2511.71 2527.35 121.87 o
0 -10 1 30.84 22.63 10.91 o
1 -10 1 1337.71 1353.35 42.58 o
2 -10 1 1287.14 1261.17 35.40 o
3 -10 1 36.56 39.31 8.19 o
4 -10 1 1109.54 1056.88 39.76 o
5 -10 1 763.54 769.21 34.25 o
6 -10 1 43.52 26.86 9.34 o
-4 -9 1 15.48 8.45 7.97 o
-3 -9 1 1068.21 1072.30 39.90 o
-2 -9 1 2034.88 2120.71 116.62 o
-1 -9 1 6.62 7.54 18.47 o
0 -9 1 2857.61 2916.58 83.18 o
1 -9 1 1441.92 1450.90 36.43 o
2 -9 1 86.87 90.01 9.70 o
3 -9 1 814.59 756.57 25.04 o
4 -9 1 3413.30 3522.88 69.22 o
5 -9 1 148.67 143.41 18.74 o
6 -9 1 1084.97 1057.79 51.22 o
7 -9 1 876.18 936.86 50.70 o
-5 -8 1 5.67 6.11 9.16 o
-4 -8 1 1982.57 1895.16 47.68 o
-3 -8 1 1424.69 1276.11 66.35 o
-2 -8 1 9.63 9.73 6.14 o
-1 -8 1 2964.46 2978.78 59.53 o
0 -8 1 4028.67 4083.60 74.32 o
1 -8 1 15.98 21.01 6.25 o
2 -8 1 2571.91 2395.76 59.47 o
3 -8 1 3822.08 3802.37 70.62 o
4 -8 1 2304.22 2193.24 46.94 o
5 -8 1 1809.43 1786.82 52.44 o
6 -8 1 2522.40 2390.12 65.76 o
7 -8 1 105.66 107.51 14.72 o
-6 -7 1 2.04 -3.46 14.35 o
-5 -7 1 2014.92 1963.90 48.72 o
-4 -7 1 2857.04 2841.14 60.48 o
-3 -7 1 0.90 4.98 5.86 o
-2 -7 1 2770.94 2652.58 54.14 o
-1 -7 1 3887.38 3881.41 59.46 o
0 -7 1 3956.56 3893.96 59.10 o
1 -7 1 2766.99 2724.64 52.59 o
2 -7 1 7138.74 6555.01 299.89 o
3 -7 1 677.78 645.50 20.15 o
4 -7 1 774.68 783.63 22.89 o
5 -7 1 3757.05 3826.95 70.15 o
6 -7 1 6.07 2.25 7.06 o
7 -7 1 764.19 828.11 46.73 o
8 -7 1 572.70 622.37 30.79 o
-6 -6 1 1197.59 1242.68 64.13 o
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-3 -6 1 2798.45 2736.04 69.18 o
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-1 -6 1 1017.68 922.92 19.72 o
0 -6 1 2883.49 2918.32 51.85 o
1 -6 1 9075.50 8619.04 115.49 o
2 -6 1 195.08 205.41 10.48 o
3 -6 1 3374.97 3526.55 68.19 o
4 -6 1 2988.16 3010.60 55.50 o
5 -6 1 269.01 259.55 12.78 o
6 -6 1 1481.51 1512.85 45.62 o
7 -6 1 1389.61 1417.77 67.51 o
8 -6 1 8.98 11.93 8.31 o
-7 -5 1 1071.24 1085.02 68.66 o
-6 -5 1 1465.14 1403.06 37.96 o
-5 -5 1 340.94 335.42 18.62 o
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-2 -5 1 281.18 267.72 8.92 o
-1 -5 1 4023.87 3913.50 56.78 o
0 -5 1 14484.58 14639.24 188.89 o
1 -5 1 4.95 5.52 2.38 o
2 -5 1 6528.98 6536.83 87.79 o
3 -5 1 5100.28 5250.75 72.56 o
4 -5 1 104.56 103.48 6.10 o
5 -5 1 1454.65 1453.61 32.57 o
6 -5 1 4420.62 4573.56 80.03 o
7 -5 1 402.47 394.28 21.38 o
8 -5 1 886.81 994.27 49.49 o
-7 -4 1 1345.44 1340.16 53.21 o
-6 -4 1 1.31 1.60 5.84 o
-5 -4 1 1487.30 1497.17 40.63 o
-4 -4 1 5586.90 5591.62 94.49 o
-3 -4 1 272.47 250.71 11.55 o
-2 -4 1 17776.93 18020.55 229.96 o
-1 -4 1 8380.75 8211.95 108.35 o
0 -4 1 95.11 77.35 6.25 o
1 -4 1 7971.29 7990.73 104.63 o
2 -4 1 14234.38 14327.88 210.78 o
3 -4 1 781.29 760.90 15.22 o
4 -4 1 3300.13 3422.54 50.71 o
5 -4 1 4496.73 4472.83 158.51 o
6 -4 1 2510.20 2472.48 48.60 o
7 -4 1 1001.28 1096.70 54.74 o
-8 -3 1 680.53 714.11 39.85 o
-7 -3 1 10.33 -1.57 7.96 o
-6 -3 1 4695.42 4722.27 85.78 o
-5 -3 1 4280.31 4208.45 99.62 o
-4 -3 1 3.76 2.78 3.75 o
-3 -3 1 9083.44 9150.96 141.56 o
-2 -3 1 17428.92 17482.11 258.30 o
-1 -3 1 708.78 698.72 13.21 o
0 -3 1 6350.79 6444.47 104.89 o
1 -3 1 11188.67 11762.20 172.43 o
2 -3 1 21958.21 22370.70 280.86 o
3 -3 1 2938.83 2823.17 41.19 o
4 -3 1 9581.95 9847.83 129.80 o
5 -3 1 250.55 232.72 9.52 o
6 -3 1 361.86 367.22 13.01 o
7 -3 1 1984.98 2140.19 39.82 o
-8 -2 1 3.98 16.84 9.65 o
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-6 -2 1 4868.76 4863.06 86.54 o
-5 -2 1 15.31 11.78 4.71 o
-4 -2 1 7175.85 7306.54 116.41 o
-3 -2 1 8298.69 8519.32 111.60 o
-2 -2 1 2643.00 2732.07 46.09 o
-1 -2 1 13897.18 14379.19 210.59 o
0 -2 1 38379.61 33694.29 422.89 o
1 -2 1 6256.54 6759.31 99.99 o
2 -2 1 1571.51 1508.95 22.81 o
3 -2 1 17593.25 18094.73 229.21 o
4 -2 1 974.58 998.51 21.75 o
5 -2 1 3504.50 3565.36 53.78 o
6 -2 1 2107.36 2120.51 47.98 o
7 -2 1 113.71 111.13 10.88 o
8 -2 1 452.38 522.98 26.97 o
-8 -1 1 1272.40 1289.51 90.06 o
-7 -1 1 3325.11 3264.59 64.74 o
-6 -1 1 406.83 394.14 16.13 o
-5 -1 1 4268.42 4232.59 73.70 o
-4 -1 1 7477.93 7886.36 123.45 o
-3 -1 1 859.80 820.55 15.32 o
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-1 -1 1 6392.58 6841.31 101.93 o
0 -1 1 866.19 892.62 13.13 o
1 -1 1 11830.50 11875.10 149.29 o
2 -1 1 25840.94 25291.61 315.85 o
3 -1 1 407.68 383.58 9.41 o
4 -1 1 8432.17 8600.02 113.92 o
5 -1 1 5359.33 5516.22 111.41 o
6 -1 1 196.58 198.02 9.31 o
7 -1 1 592.89 576.30 26.49 o
8 -1 1 2267.00 2494.95 70.18 o
-8 0 1 968.37 963.70 62.31 o
-7 0 1 41.26 37.32 7.41 o
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-5 0 1 6541.48 6649.93 91.96 o
-4 0 1 435.58 440.28 13.54 o
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-2 0 1 27596.23 27481.63 343.02 o
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1 0 1 24609.21 22334.06 281.31 o
2 0 1 356.00 351.04 10.07 o
3 0 1 3845.36 3983.88 63.54 o
4 0 1 12806.59 13122.16 169.95 o
5 0 1 1268.31 1195.68 35.02 o
6 0 1 1538.85 1534.71 35.18 o
7 0 1 1321.61 1424.36 46.71 o
8 0 1 764.64 747.07 38.58 o
-8 1 1 8.37 12.64 11.79 o
-7 1 1 1474.75 1533.62 36.81 o
-6 1 1 4451.83 4574.70 79.74 o
-5 1 1 159.78 158.26 8.05 o
-4 1 1 14860.49 15295.80 227.48 o
-3 1 1 14378.43 14105.06 179.86 o
-2 1 1 789.56 767.25 13.33 o
-1 1 1 14684.69 14671.65 237.11 o
0 1 1 18751.04 18166.04 228.22 o
1 1 1 4773.53 4899.37 63.75 o
2 1 1 5895.86 6021.99 78.78 o
3 1 1 6892.09 6958.62 92.13 o
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5 1 1 818.43 813.05 22.74 o
6 1 1 4378.98 4455.57 79.70 o
7 1 1 207.28 201.10 26.29 o
8 1 1 244.71 243.64 20.68 o
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-7 2 1 2218.63 2308.90 61.11 o
-6 2 1 166.79 149.52 8.66 o
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-4 2 1 24387.99 25137.02 363.97 o
-3 2 1 72.37 64.96 4.49 o
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-1 2 1 15030.99 15093.50 190.06 o
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6 2 1 74.98 79.30 12.25 o
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8 2 1 800.90 834.85 58.88 o
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4 3 1 5656.38 5835.00 96.92 o
5 3 1 520.01 492.72 23.75 o
6 3 1 1403.96 1342.79 45.36 o
7 3 1 1931.08 2022.26 78.36 o
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-7 4 1 2057.99 2111.44 47.03 o
-6 4 1 3200.32 3260.75 61.94 o
-5 4 1 47.55 58.90 7.90 o
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-3 4 1 8709.89 8701.04 114.78 o
-2 4 1 1529.27 1549.80 25.29 o
-1 4 1 11655.17 11580.72 149.37 o
0 4 1 17815.23 18210.99 231.43 o
1 4 1 1925.68 1933.07 31.14 o
2 4 1 6619.98 6416.81 87.65 o
3 4 1 9119.17 9423.55 148.08 o
4 4 1 173.72 180.27 15.00 o
5 4 1 926.88 920.50 26.64 o
6 4 1 2112.24 1999.89 60.51 o
7 4 1 433.54 454.00 27.65 o
-8 5 1 690.42 675.99 35.42 o
-7 5 1 1791.12 1849.35 54.17 o
-6 5 1 2.21 5.75 5.80 o
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-4 5 1 5711.47 5484.47 208.57 o
-3 5 1 813.53 747.33 16.10 o
-2 5 1 8554.38 8607.41 114.43 o
-1 5 1 16461.89 16516.71 211.91 o
0 5 1 1037.21 1091.92 21.11 o
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2 5 1 8372.43 8323.99 143.76 o
3 5 1 661.92 602.92 24.81 o
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5 5 1 1424.35 1402.09 46.67 o
6 5 1 766.60 807.56 36.08 o
7 5 1 110.35 138.86 17.76 o
-8 6 1 839.83 872.84 37.34 o
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