#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/08/2210865.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_2210865_Fobs
loop_
_publ_author_name
'Shen, Liang'
'Zhang, Yi-Jian'
'Sheng, Guo-Ding'
_publ_section_title
;
 [\m-2,10,15,23-Tetramethyl-3,6,9,12,13,16,19,22,25,26,27,28-dodecaazatricyclo[22.2.1.1^11,14^]hexacosa-1(26),2,9,11(28),13,15,22,24(27)-octaene-12,25-diido-1\k^5^<i>N</i>^13^,<i>N</i>^16^,<i>N</i>^19^,<i>N</i>^22^,<i>N</i>^25^:2\k^5^<i>N</i>^3^,<i>N</i>^6^,<i>N</i>^9^,<i>N</i>^12^,<i>N</i>^26^]bis[diaquamanganese(II)]
 dichloride hexahydrate
;
_journal_coeditor_code           AT2138
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3098
_journal_page_last               m3100
_journal_volume                  62
_journal_year                    2006
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_data_source_file    at2138Isup2.hkl
_[local]_cod_data_source_block   I
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_F_squared_calc
_refln_observed_status
2 0 0 57159.25 5.24 49887.69 o
3 0 0 27718.92 2.37 24095.66 o
4 0 0 173872.32 32.49 167863.10 o
5 0 0 158579.17 28.84 148754.96 o
6 0 0 8195.68 1.32 6969.96 o
7 0 0 68183.65 10.43 63141.69 o
8 0 0 15605.01 2.43 15945.77 o
9 0 0 30.36 102.01 22.69 o
10 0 0 199.37 28.94 168.40 o
2 1 0 31.58 12.11 4.22 o
3 1 0 47.61 11.49 12.18 o
4 1 0 23427.36 2.10 23349.34 o
5 1 0 3820.48 1.30 2907.27 o
6 1 0 5569.64 1.56 4799.38 o
7 1 0 5721.41 2.31 5703.20 o
8 1 0 1299.60 2.89 1063.15 o
9 1 0 2448.27 2.66 2436.49 o
10 1 0 2991.00 3.88 2823.73 o
1 2 0 70230.30 6.71 67251.50 o
2 2 0 3168.56 0.58 2863.15 o
3 2 0 128.14 2.96 99.58 o
4 2 0 29491.19 2.89 27198.36 o
5 2 0 22870.51 2.56 20776.36 o
6 2 0 7130.11 1.59 8191.78 o
7 2 0 1816.46 2.22 1905.56 o
8 2 0 2761.50 2.34 3220.86 o
9 2 0 1148.53 4.71 775.20 o
10 2 0 3740.55 3.42 3555.40 o
1 3 0 25805.21 1.66 26191.97 o
2 3 0 247158.12 53.58 242070.25 o
3 3 0 14898.64 1.23 16489.64 o
4 3 0 1107.56 1.42 1131.16 o
5 3 0 61866.61 8.01 61074.46 o
6 3 0 2614.28 2.07 2014.63 o
7 3 0 25536.04 3.65 26405.07 o
8 3 0 -0.11 8438.26 18.59 o
9 3 0 973.44 5.20 1189.91 o
10 3 0 267.32 17.89 157.91 o
0 4 0 40396.98 3.20 38902.76 o
1 4 0 23546.90 1.80 23274.10 o
2 4 0 14330.48 2.16 16279.38 o
3 4 0 47637.43 5.11 45284.56 o
4 4 0 40654.66 3.65 36150.75 o
5 4 0 9387.67 1.51 10430.54 o
6 4 0 6609.69 1.61 6055.83 o
7 4 0 9467.29 1.85 9794.66 o
8 4 0 3991.71 1.59 3668.93 o
9 4 0 479.17 8.41 308.92 o
10 4 0 425.18 14.06 528.85 o
1 5 0 11242.36 1.04 11173.07 o
2 5 0 4876.23 0.66 5427.50 o
3 5 0 17800.90 1.99 14626.01 o
4 5 0 4024.63 2.04 3429.21 o
5 5 0 22641.22 3.35 20894.92 o
6 5 0 1863.65 0.76 2074.05 o
7 5 0 14.82 16.32 43.71 o
8 5 0 4780.34 1.14 5229.67 o
9 5 0 5520.49 4.08 5247.50 o
10 5 0 105.06 42.38 162.06 o
0 6 0 11750.56 1.28 9273.44 o
1 6 0 79445.06 8.82 70331.74 o
2 6 0 130054.00 19.10 129822.67 o
3 6 0 17569.50 2.07 16956.95 o
4 6 0 6812.85 1.69 6983.68 o
5 6 0 20955.46 3.10 19425.80 o
6 6 0 22275.56 3.84 23324.25 o
7 6 0 2494.00 3.69 1981.59 o
8 6 0 304.85 13.76 28.06 o
9 6 0 1395.77 7.45 1458.55 o
10 6 0 3365.16 5.38 3183.68 o
1 7 0 484.00 1.64 775.20 o
2 7 0 13502.44 1.28 12476.51 o
3 7 0 1970.47 2.72 1873.43 o
4 7 0 8282.82 2.25 7045.59 o
5 7 0 2613.25 2.82 2253.57 o
6 7 0 170.82 14.67 307.48 o
7 7 0 85.19 36.48 319.11 o
8 7 0 116.64 36.24 1.73 o
9 7 0 -37.21 127.24 93.92 o
10 7 0 113.21 54.46 44.26 o
0 8 0 143.52 25.81 32.58 o
1 8 0 982.20 2.34 499.06 o
2 8 0 21368.59 2.04 18153.81 o
3 8 0 325.80 0.53 280.72 o
4 8 0 1665.46 3.10 1350.83 o
5 8 0 14747.67 2.89 14875.38 o
6 8 0 650.25 7.24 169.46 o
7 8 0 1761.48 4.62 1474.28 o
8 8 0 146.89 27.04 159.98 o
9 8 0 391.64 18.06 330.95 o
1 9 0 66.91 8.07 155.85 o
2 9 0 284.26 1.93 332.45 o
3 9 0 1361.61 1.10 1927.13 o
4 9 0 5655.04 2.34 5385.23 o
5 9 0 20022.25 6.55 20072.13 o
6 9 0 3523.61 3.88 3419.60 o
7 9 0 14.59 205.92 5.29 o
8 9 0 910.23 7.95 994.67 o
9 9 0 2590.81 11.90 2618.13 o
0 10 0 3811.83 1.46 3028.06 o
1 10 0 27410.11 2.76 28653.08 o
2 10 0 42547.31 4.84 39032.47 o
3 10 0 11138.69 1.49 9786.53 o
4 10 0 9148.92 3.31 8889.94 o
5 10 0 29377.96 5.34 28722.63 o
6 10 0 14099.19 3.88 15739.02 o
7 10 0 163.58 85.01 60.24 o
8 10 0 460.10 16.56 585.04 o
9 10 0 7091.32 7.40 6498.24 o
1 11 0 2772.02 1.69 2122.96 o
2 11 0 760.10 4.04 891.30 o
3 11 0 24174.03 3.39 23638.88 o
4 11 0 1179.92 5.52 330.95 o
5 11 0 2380.46 9.06 2493.58 o
6 11 0 142.56 30.69 159.98 o
7 11 0 1122.92 9.00 605.07 o
8 11 0 1695.79 9.55 1338.78 o
0 12 0 12148.45 4.16 12577.63 o
1 12 0 412.50 3.92 375.70 o
2 12 0 20632.45 2.76 19551.92 o
3 12 0 5955.21 1.88 5966.68 o
4 12 0 2465.12 10.76 2376.06 o
5 12 0 616.53 10.56 646.15 o
6 12 0 2029.50 10.50 1891.24 o
7 12 0 215.80 29.05 48.74 o
8 12 0 418.20 18.58 695.06 o
1 13 0 6705.97 2.40 6478.40 o
2 13 0 344.84 6.25 523.20 o
3 13 0 -14.06 91.78 23.48 o
4 13 0 3790.86 23.62 2983.04 o
5 13 0 602.70 21.07 551.76 o
6 13 0 -130.42 46.65 6.69 o
7 13 0 405.22 22.00 521.32 o
0 14 0 20306.25 4.20 20457.96 o
1 14 0 21318.92 2.96 21085.30 o
2 14 0 10978.85 3.13 11682.27 o
3 14 0 12936.79 2.92 11567.15 o
4 14 0 5640.01 6.35 4908.10 o
5 14 0 1477.63 7.90 1326.79 o
6 14 0 5798.82 5.81 5427.50 o
7 14 0 3245.58 10.05 4061.99 o
1 15 0 9755.51 2.13 11051.86 o
2 15 0 32.38 40.83 19.31 o
3 15 0 4816.36 7.78 5947.66 o
4 15 0 1038.77 10.11 1047.15 o
5 15 0 144.72 40.70 414.88 o
6 15 0 1907.94 9.24 1232.79 o
0 16 0 5029.65 3.13 5790.37 o
1 16 0 3940.07 2.50 3362.21 o
2 16 0 1029.13 6.45 1068.52 o
3 16 0 1394.28 17.47 1433.56 o
4 16 0 3297.06 7.29 3477.48 o
5 16 0 1070.60 14.52 1161.75 o
1 17 0 1694.15 4.04 1467.97 o
2 17 0 25.10 67.40 19.67 o
3 17 0 2948.49 5.02 2538.89 o
4 17 0 134.79 62.57 50.47 o
0 18 0 3871.33 5.76 3137.50 o
1 18 0 1939.52 4.67 2214.75 o
2 18 0 2314.57 7.08 1898.39 o
3 18 0 2674.96 5.81 2312.43 o
1 19 0 400.80 12.32 388.54 o
-11 1 1 736.04 5.29 752.50 o
-10 1 1 1149.89 4.20 1122.89 o
-9 1 1 1092.30 3.92 1044.49 o
-8 1 1 3876.31 2.10 3579.93 o
-7 1 1 14974.42 2.34 14635.95 o
-6 1 1 76247.78 10.63 72107.09 o
-5 1 1 591.46 2.16 547.90 o
-4 1 1 15030.76 1.32 12660.66 o
-3 1 1 84007.23 9.67 78898.27 o
-2 1 1 5551.74 0.64 5865.61 o
1 1 1 106811.31 12.46 110315.76 o
2 1 1 1038.13 0.92 1461.69 o
3 1 1 57082.77 5.95 52019.60 o
4 1 1 2476.06 1.04 2489.48 o
5 1 1 1202.01 1.99 1393.42 o
6 1 1 15580.03 2.13 13919.59 o
7 1 1 5662.56 1.66 5217.79 o
8 1 1 473.50 4.88 272.53 o
9 1 1 305.55 11.83 286.25 o
10 1 1 106.71 25.00 11.62 o
-10 2 1 154.75 21.53 198.40 o
-9 2 1 6683.06 3.24 5947.66 o
-8 2 1 1300.32 2.53 1147.79 o
-7 2 1 7661.50 1.74 8605.73 o
-6 2 1 5961.38 1.28 5703.20 o
-5 2 1 7719.38 1.04 6644.71 o
-4 2 1 2043.94 0.88 1754.51 o
-3 2 1 14556.42 1.28 14705.58 o
-2 2 1 4699.10 0.64 4300.96 o
-1 2 1 1001.72 0.29 1142.23 o
0 2 1 34358.33 15.13 30877.34 o
1 2 1 136389.88 18.58 135083.21 o
2 2 1 2034.01 0.50 2296.66 o
3 2 1 17622.56 1.51 15543.86 o
4 2 1 84774.15 11.02 82987.11 o
5 2 1 29169.22 3.10 29015.68 o
6 2 1 7332.50 1.85 7415.70 o
7 2 1 5677.62 1.99 5265.36 o
8 2 1 5201.29 2.86 4776.65 o
9 2 1 10401.96 2.99 10957.08 o
10 2 1 2370.72 5.52 2277.02 o
-10 3 1 6533.49 2.62 7156.32 o
-9 3 1 8094.60 2.16 7737.39 o
-8 3 1 3393.06 1.96 3443.66 o
-7 3 1 13460.64 2.22 13014.27 o
-6 3 1 8879.29 1.37 9705.45 o
-5 3 1 32123.39 3.50 34575.47 o
-4 3 1 103587.42 14.67 93900.04 o
-3 3 1 90884.16 10.82 93347.17 o
-2 3 1 108873.60 13.25 105433.53 o
-1 3 1 10269.80 1.51 10497.75 o
0 3 1 120381.24 15.44 115420.07 o
1 3 1 81527.38 8.70 74935.21 o
2 3 1 67912.36 6.66 70484.29 o
3 3 1 25702.50 2.07 23816.00 o
4 3 1 6745.34 0.76 6956.25 o
5 3 1 27330.70 2.86 25662.99 o
6 3 1 10207.06 1.56 9305.11 o
7 3 1 7763.37 2.25 8132.42 o
8 3 1 -29.70 45.83 20.41 o
9 3 1 74.30 40.96 83.11 o
10 3 1 1301.77 6.40 1464.83 o
-10 4 1 54.02 64.32 7.57 o
-9 4 1 4595.48 2.10 4983.19 o
-8 4 1 76.74 23.52 11.06 o
-7 4 1 10477.57 1.82 10380.27 o
-6 4 1 37.82 13.47 107.09 o
-5 4 1 36.36 7.95 11.06 o
-4 4 1 44125.20 4.00 36652.18 o
-3 4 1 3951.38 0.32 3870.62 o
-2 4 1 7579.44 0.76 5140.95 o
-1 4 1 30296.88 2.53 33379.52 o
0 4 1 82846.11 9.42 88787.09 o
1 4 1 308946.99 76.91 307798.14 o
2 4 1 2315.53 0.26 2444.60 o
3 4 1 22617.15 2.59 24957.42 o
4 4 1 2587.76 0.71 2130.53 o
5 4 1 4277.16 0.90 3901.34 o
6 4 1 3411.73 1.19 4257.97 o
7 4 1 1332.25 2.07 1471.12 o
8 4 1 278.56 9.36 411.54 o
9 4 1 -0.85 954.81 47.60 o
10 4 1 1928.09 11.83 1941.58 o
-10 5 1 546.62 11.29 303.17 o
-9 5 1 1177.18 6.97 956.19 o
-8 5 1 338.93 2.37 343.01 o
-7 5 1 197.96 2.43 213.72 o
-6 5 1 4474.27 0.66 5211.86 o
-5 5 1 228.31 0.74 217.34 o
-4 5 1 9898.26 1.54 9737.84 o
-3 5 1 16765.07 1.99 13707.23 o
-2 5 1 187618.92 33.18 179847.18 o
-1 5 1 2323.24 0.77 2656.09 o
0 5 1 738.21 1.28 372.52 o
1 5 1 13110.25 1.10 11303.67 o
2 5 1 16850.64 1.12 16458.01 o
3 5 1 24948.20 3.28 22013.61 o
4 5 1 8.82 115.35 140.85 o
5 5 1 14474.50 2.46 14635.95 o
6 5 1 42.90 10.43 39.48 o
7 5 1 502.21 2.02 413.21 o
8 5 1 729.54 1.44 601.04 o
9 5 1 -2.22 1246.09 31.65 o
10 5 1 1403.25 8.12 692.90 o
-10 6 1 1.88 1531.94 109.66 o
-9 6 1 3007.43 4.75 3310.03 o
-8 6 1 4923.83 2.96 4552.30 o
-7 6 1 53.44 37.21 97.14 o
-6 6 1 758.45 7.78 786.68 o
-5 6 1 22.28 66.26 6.91 o
-4 6 1 320.41 5.76 526.96 o
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-1 6 1 23161.80 1.85 27783.91 o
0 6 1 45808.84 4.16 40176.57 o
1 6 1 11752.73 1.32 12504.05 o
2 6 1 82972.80 9.61 72703.79 o
3 6 1 18260.12 2.22 18109.57 o
4 6 1 6748.62 2.10 7479.49 o
5 6 1 9799.02 2.62 9360.65 o
6 6 1 14349.64 3.20 14885.40 o
7 6 1 5158.11 4.49 4130.32 o
8 6 1 3355.88 8.01 1775.21 o
9 6 1 5710.82 4.84 5659.87 o
10 6 1 306.25 24.60 463.04 o
-10 7 1 2127.98 6.00 1930.74 o
-9 7 1 1443.24 7.13 1387.30 o
-8 7 1 18550.44 8.35 16489.64 o
-7 7 1 9467.29 2.72 6611.28 o
-6 7 1 88.17 21.25 149.76 o
-5 7 1 45723.27 6.45 48196.24 o
-4 7 1 145443.08 28.84 130801.07 o
-3 7 1 90884.16 11.16 85802.46 o
-2 7 1 4247.13 0.55 2677.30 o
-1 7 1 44757.63 4.16 48034.10 o
0 7 1 44668.82 4.20 51087.20 o
1 7 1 85919.33 10.96 75453.20 o
2 7 1 108425.32 15.13 101235.89 o
3 7 1 32540.55 3.92 31544.78 o
4 7 1 56249.61 7.90 58285.73 o
5 7 1 5201.29 2.28 5182.26 o
6 7 1 537.78 7.40 544.07 o
7 7 1 4103.68 3.84 3840.02 o
8 7 1 7118.30 4.41 6419.04 o
9 7 1 228.01 23.33 293.24 o
-10 8 1 669.26 19.27 559.50 o
-9 8 1 271.59 26.11 489.93 o
-8 8 1 186.60 23.33 96.33 o
-7 8 1 5592.05 4.37 7766.31 o
-6 8 1 226.80 14.29 246.08 o
-5 8 1 11136.58 2.59 11959.08 o
-4 8 1 3945.10 2.89 4453.10 o
-3 8 1 13080.50 1.23 13117.54 o
-2 8 1 42757.97 4.20 40904.19 o
-1 8 1 175653.19 32.83 164981.67 o
0 8 1 6972.25 1.04 5771.63 o
1 8 1 20.16 24.01 69.49 o
2 8 1 13775.72 1.39 12522.42 o
3 8 1 136397.26 26.32 126704.81 o
4 8 1 16274.10 2.79 16871.50 o
5 8 1 181.98 46.92 401.60 o
6 8 1 18727.92 3.84 19471.62 o
7 8 1 10532.92 3.61 9729.74 o
8 8 1 5562.18 5.06 6075.02 o
9 8 1 70.90 61.78 88.44 o
-9 9 1 2811.12 5.34 2925.01 o
-8 9 1 202.21 27.56 148.75 o
-7 9 1 78.15 41.60 22.30 o
-6 9 1 3908.75 3.39 3448.48 o
-5 9 1 15428.12 2.92 16807.55 o
-4 9 1 1625.70 3.20 1710.07 o
-3 9 1 6593.44 0.67 5445.67 o
-2 9 1 26396.50 2.59 27130.68 o
-1 9 1 1028.48 2.76 1308.90 o
0 9 1 3618.02 0.92 2849.98 o
1 9 1 19706.54 2.02 18175.95 o
2 9 1 42431.88 4.93 39684.22 o
3 9 1 6816.15 0.96 5884.49 o
4 9 1 10991.43 2.59 10777.29 o
5 9 1 41.86 64.80 6.48 o
6 9 1 15020.95 4.00 16510.74 o
7 9 1 141.61 27.98 97.14 o
8 9 1 112.36 41.47 218.55 o
9 9 1 164.35 36.72 358.39 o
-9 10 1 2366.82 6.66 2960.65 o
-8 10 1 1955.41 8.88 1047.15 o
-7 10 1 2819.61 4.84 4146.17 o
-6 10 1 1114.22 6.60 1181.43 o
-5 10 1 1502.34 33.18 1229.90 o
-4 10 1 746.38 5.90 994.67 o
-3 10 1 93.32 4.54 7.12 o
-2 10 1 -6.00 67.73 62.17 o
-1 10 1 15677.54 1.90 16818.20 o
0 10 1 51.84 15.52 0.43 o
1 10 1 2693.61 1.80 3064.33 o
2 10 1 3088.02 1.96 3281.74 o
3 10 1 880.31 0.50 385.31 o
4 10 1 1155.32 7.78 1255.96 o
5 10 1 1190.94 8.24 881.52 o
6 10 1 5476.00 6.25 6030.29 o
7 10 1 737.12 10.43 807.55 o
8 10 1 161.04 50.27 69.49 o
9 10 1 180.10 37.82 413.21 o
-9 11 1 1641.06 8.01 1452.28 o
-8 11 1 7504.76 5.71 6373.06 o
-7 11 1 1675.26 9.36 850.10 o
-6 11 1 559.32 19.71 986.91 o
-5 11 1 20834.04 4.71 22775.61 o
-4 11 1 27929.09 5.62 25662.99 o
-3 11 1 5580.09 1.17 4885.11 o
-2 11 1 204.49 4.00 106.24 o
-1 11 1 28716.69 3.13 29606.25 o
0 11 1 37218.13 4.80 35327.84 o
1 11 1 2877.25 1.32 2601.35 o
2 11 1 232.56 4.41 293.24 o
3 11 1 7935.25 0.98 7052.48 o
4 11 1 19864.08 4.54 18936.69 o
5 11 1 108.16 33.18 45.36 o
6 11 1 33.64 107.95 3.57 o
7 11 1 214.62 35.64 114.00 o
8 11 1 1024.64 13.10 418.23 o
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-6 12 1 -97.42 47.61 93.92 o
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-3 12 1 4925.23 2.04 4231.22 o
-2 12 1 195.16 6.30 178.12 o
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0 12 1 3381.42 1.39 3973.49 o
1 12 1 32627.20 5.06 31210.17 o
2 12 1 18292.56 2.99 16935.57 o
3 12 1 3043.73 0.85 3211.54 o
4 12 1 9292.96 3.24 8820.39 o
5 12 1 9558.97 6.20 9006.48 o
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-6 13 1 13197.41 6.25 11391.16 o
-5 13 1 10882.66 4.24 12403.23 o
-4 13 1 3347.78 4.00 2898.42 o
-3 13 1 5622.00 9.36 4119.77 o
-2 13 1 23082.72 3.13 22651.83 o
-1 13 1 14096.81 2.69 12403.23 o
0 13 1 3387.24 2.22 3272.33 o
1 13 1 22049.28 3.06 23752.67 o
2 13 1 23335.62 3.72 22466.79 o
3 13 1 1951.87 3.06 1505.98 o
4 13 1 27.88 136.42 35.46 o
5 13 1 2932.22 5.20 3216.20 o
6 13 1 9354.76 8.29 8843.54 o
7 13 1 441.84 38.07 123.85 o
-7 14 1 1335.17 12.25 1518.75 o
-6 14 1 111.51 54.32 591.02 o
-5 14 1 1797.76 8.88 1393.42 o
-4 14 1 606.64 10.24 703.75 o
-3 14 1 1305.38 3.57 941.01 o
-2 14 1 149.08 18.58 264.45 o
-1 14 1 2213.70 2.50 2085.28 o
0 14 1 10294.13 2.10 10794.35 o
1 14 1 778.41 4.00 513.85 o
2 14 1 -34.93 65.61 1.73 o
3 14 1 12.39 89.30 0.28 o
4 14 1 1112.89 9.42 788.98 o
5 14 1 4923.83 4.97 4669.41 o
6 14 1 1022.08 12.25 1005.06 o
7 14 1 52.42 131.56 2.31 o
-6 15 1 1687.57 9.24 2164.79 o
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-4 15 1 1893.99 5.86 1792.56 o
-3 15 1 214.04 11.42 170.53 o
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-1 15 1 2458.18 2.19 2420.30 o
0 15 1 1658.12 3.24 1158.95 o
1 15 1 18.15 88.36 6.69 o
2 15 1 629.01 4.00 506.43 o
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