#------------------------------------------------------------------------------
#$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $
#$Revision: 31968 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/21/2232153.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_2232153_Fobs
loop_
_publ_author_name
'Vitze, Hannes'
'Lerner, Hans-Wolfram'
'Bolte, Michael'
_publ_section_title
;
 The low-temperature structure of diethyl ether magnesium oxybromide
;
_journal_coeditor_code           BH2385
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1614
_journal_volume                  67
_journal_year                    2011
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.4630
_cell_length_b                   10.4630
_cell_length_c                   15.2760
_exptl_crystal_F_000             868.00
_reflns_d_resolution_high        0.8323
_[local]_cod_data_source_file    bh2385Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' wa474 in I-4'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            307.39
_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'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -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 2 0 188.76 334.22 82.56 o
2 2 0 1881.05 2038.87 73.61 o
-1 3 0 48230.45 48152.97 1880.55 o
1 3 0 55776.10 58790.84 748.02 o
3 3 0 40429.69 41614.63 550.12 o
-2 4 0 23499.76 24140.60 213.70 o
0 4 0 24207.51 24299.33 451.57 o
2 4 0 20773.57 21268.51 222.33 o
4 4 0 22140.70 22312.38 514.94 o
-3 5 0 12932.85 12369.56 214.76 o
-1 5 0 7331.81 7072.10 127.92 o
1 5 0 6432.32 6599.17 162.51 o
3 5 0 11229.18 11236.63 282.28 o
5 5 0 6633.01 6859.98 142.58 o
-4 6 0 20835.29 22874.81 177.90 o
-2 6 0 19052.17 18464.77 440.69 o
0 6 0 6059.60 6026.94 171.14 o
2 6 0 18486.97 18692.74 197.01 o
4 6 0 24209.86 25639.66 516.39 o
6 6 0 3145.84 3230.29 156.54 o
-5 7 0 12304.47 13655.40 203.62 o
-3 7 0 12808.04 12280.67 269.59 o
-1 7 0 21161.43 21485.56 170.59 o
1 7 0 22415.47 23137.27 195.33 o
3 7 0 11053.44 11119.45 167.64 o
5 7 0 10629.54 11484.93 692.92 o
7 7 0 294.91 342.96 86.73 o
-6 8 0 6970.26 7602.92 112.64 o
-4 8 0 967.33 1050.16 92.78 o
-2 8 0 4751.49 4684.79 97.22 o
0 8 0 581.81 460.87 92.05 o
2 8 0 4139.21 4184.73 104.29 o
4 8 0 1074.31 1036.28 111.14 o
6 8 0 6146.22 6725.22 397.56 o
8 8 0 6408.90 7348.04 156.22 o
-7 9 0 1852.42 2042.90 86.51 o
-5 9 0 6072.79 6332.70 93.99 o
-3 9 0 2898.26 3109.82 98.06 o
-1 9 0 11410.83 11326.33 191.95 o
1 9 0 13252.57 13158.20 266.39 o
3 9 0 3153.17 3356.55 145.12 o
5 9 0 6929.79 7310.05 150.30 o
7 9 0 2090.39 2305.33 178.46 o
-6 10 0 1128.41 1171.67 79.89 o
-4 10 0 2266.16 2426.18 122.45 o
-2 10 0 14293.80 14932.88 224.25 o
0 10 0 9674.17 9378.65 111.27 o
2 10 0 14612.18 14887.62 250.77 o
4 10 0 2402.00 2579.02 123.40 o
6 10 0 1020.56 1086.33 110.51 o
-5 11 0 5089.84 5274.83 238.78 o
-3 11 0 684.90 639.96 65.06 o
-1 11 0 1324.69 1306.16 80.00 o
1 11 0 1181.38 1233.00 92.11 o
3 11 0 784.51 938.63 94.56 o
5 11 0 4478.36 4772.21 296.01 o
-2 12 0 1346.17 1334.04 81.30 o
0 12 0 868.19 833.29 74.71 o
2 12 0 1461.42 1536.33 81.61 o
3 0 1 38808.73 38584.40 322.56 o
5 0 1 6428.76 6208.50 108.68 o
7 0 1 2783.58 2848.37 95.89 o
9 0 1 109.67 143.31 76.47 o
11 0 1 2656.63 2595.78 131.37 o
-12 1 1 146.03 245.00 79.01 o
-10 1 1 8731.08 8738.82 176.02 o
-8 1 1 3086.76 3008.30 113.27 o
-6 1 1 11061.40 10961.03 152.54 o
-4 1 1 3138.27 3240.54 97.88 o
-2 1 1 5594.66 5592.01 142.24 o
2 1 1 5402.93 5214.49 108.50 o
4 1 1 2731.68 2664.05 80.97 o
6 1 1 10062.82 9756.05 412.35 o
8 1 1 3580.40 3640.89 96.41 o
10 1 1 7902.90 7840.19 163.42 o
12 1 1 120.76 351.10 97.98 o
-11 2 1 446.06 397.55 82.86 o
-9 2 1 4500.06 4694.77 97.71 o
-7 2 1 15311.38 16226.65 145.85 o
-5 2 1 13414.21 13594.55 350.62 o
-3 2 1 6848.53 6923.35 135.20 o
-1 2 1 6460.92 5880.12 90.55 o
1 2 1 4677.37 4446.26 117.97 o
3 2 1 8048.21 7943.62 271.80 o
5 2 1 11989.37 12027.65 143.37 o
7 2 1 16354.73 16266.20 389.58 o
9 2 1 4021.20 4161.85 102.17 o
11 2 1 560.49 596.78 91.20 o
-12 3 1 1609.92 1637.75 118.26 o
-10 3 1 415.17 649.45 83.75 o
-8 3 1 5307.94 5732.43 179.00 o
-6 3 1 4898.92 5229.31 111.20 o
-4 3 1 25315.33 26013.17 385.46 o
-2 3 1 7807.54 7584.09 164.28 o
0 3 1 38628.93 38050.40 1217.91 o
2 3 1 7099.34 6979.65 147.28 o
4 3 1 30297.36 30691.72 1062.80 o
6 3 1 4443.49 4611.45 110.71 o
8 3 1 5146.38 5084.54 225.22 o
10 3 1 324.24 484.13 77.19 o
12 3 1 1951.86 1924.83 148.47 o
-11 4 1 868.05 831.81 120.36 o
-9 4 1 5272.60 5409.90 258.98 o
-7 4 1 1569.42 1748.51 169.40 o
-5 4 1 7322.80 7449.19 88.06 o
-3 4 1 29006.79 28818.04 625.95 o
-1 4 1 3080.05 3040.64 148.85 o
1 4 1 2689.85 2706.36 86.14 o
3 4 1 26358.74 26375.03 780.62 o
5 4 1 6709.92 6826.99 111.47 o
7 4 1 1525.89 1646.20 86.72 o
9 4 1 5538.11 5797.84 106.97 o
11 4 1 690.37 759.14 76.03 o
-10 5 1 2576.08 2679.35 141.25 o
-8 5 1 2643.56 2782.35 116.03 o
-6 5 1 5236.23 5383.19 96.88 o
-4 5 1 6475.39 6415.16 166.15 o
-2 5 1 11720.51 11891.83 618.39 o
0 5 1 6370.24 6053.61 110.22 o
2 5 1 13751.54 14041.89 268.97 o
4 5 1 7440.83 7416.80 204.16 o
6 5 1 4433.41 4690.70 94.44 o
8 5 1 2826.12 2862.05 76.23 o
10 5 1 2849.18 2769.59 78.18 o
-9 6 1 659.54 750.45 82.68 o
-7 6 1 10529.06 10545.76 238.98 o
-5 6 1 4640.43 4391.32 218.07 o
-3 6 1 4887.65 4782.72 175.49 o
-1 6 1 9751.97 9963.66 196.00 o
1 6 1 11456.02 11514.10 149.67 o
3 6 1 4439.09 4454.70 198.06 o
5 6 1 5035.77 5022.30 149.46 o
7 6 1 10753.95 11925.27 269.65 o
9 6 1 658.10 679.83 97.29 o
11 6 1 1229.62 1170.04 189.71 o
-10 7 1 598.04 687.44 84.32 o
-8 7 1 322.40 360.47 63.61 o
-6 7 1 10347.90 11001.99 147.94 o
-4 7 1 1436.57 1376.66 90.51 o
-2 7 1 17577.46 18474.75 153.40 o
0 7 1 2791.31 2666.59 97.88 o
2 7 1 14245.25 14242.16 428.84 o
4 7 1 1642.58 1663.00 94.74 o
6 7 1 10971.19 10830.07 650.50 o
8 7 1 317.35 435.40 156.07 o
10 7 1 678.27 855.56 94.19 o
-9 8 1 4106.28 4446.69 127.36 o
-7 8 1 365.02 395.92 84.04 o
-5 8 1 3043.06 3149.27 84.94 o
-3 8 1 4637.46 4563.14 81.84 o
-1 8 1 3225.14 3328.48 118.49 o
1 8 1 3402.93 3232.13 93.96 o
3 8 1 5914.12 5716.52 101.80 o
5 8 1 2455.55 2515.52 158.06 o
7 8 1 277.43 355.15 135.45 o
9 8 1 3277.45 3605.01 97.76 o
-8 9 1 3617.33 3673.49 178.59 o
-6 9 1 727.15 911.14 86.09 o
-4 9 1 5481.75 5640.21 98.42 o
-2 9 1 3886.00 4074.49 145.75 o
0 9 1 106.50 186.30 205.40 o
2 9 1 4649.94 4784.55 86.35 o
4 9 1 5300.02 5350.09 204.88 o
6 9 1 616.67 665.28 125.05 o
8 9 1 3706.12 3726.17 388.68 o
-7 10 1 542.91 445.89 71.91 o
-5 10 1 2748.94 2940.88 126.67 o
-3 10 1 379.37 282.13 92.74 o
-1 10 1 8117.79 8106.60 91.80 o
1 10 1 8478.84 8639.28 138.33 o
3 10 1 361.89 465.55 102.59 o
5 10 1 2637.60 2848.13 188.65 o
7 10 1 722.65 601.14 79.27 o
-6 11 1 1271.36 1594.32 177.06 o
-4 11 1 796.35 725.62 79.83 o
-2 11 1 518.03 633.83 153.85 o
0 11 1 2678.44 2776.19 95.55 o
2 11 1 482.33 629.15 95.55 o
4 11 1 760.44 792.69 85.58 o
6 11 1 1218.25 1044.20 177.18 o
-3 12 1 1871.16 1788.44 73.90 o
-1 12 1 157.38 251.21 81.81 o
1 12 1 115.23 291.53 92.01 o
3 12 1 1679.27 1556.82 80.25 o
2 0 2 306.13 342.98 85.54 o
4 0 2 4962.53 4477.41 100.25 o
6 0 2 2988.79 2884.94 97.11 o
8 0 2 20293.00 20295.78 390.80 o
10 0 2 779.34 655.60 70.86 o
12 0 2 6649.43 6649.11 114.65 o
-11 1 2 2452.17 2451.36 133.61 o
-9 1 2 2937.49 3493.50 232.35 o
-7 1 2 3058.65 3280.52 111.62 o
-5 1 2 35439.42 36167.62 232.82 o
-3 1 2 11217.66 11165.15 283.59 o
-1 1 2 30256.64 28220.63 400.35 o
1 1 2 24167.82 23344.15 306.27 o
3 1 2 12154.51 11103.04 184.64 o
5 1 2 39566.21 39668.34 412.46 o
7 1 2 3594.68 3505.93 125.44 o
9 1 2 3605.35 3658.57 147.66 o
11 1 2 2161.85 2177.35 89.89 o
-12 2 2 1533.61 1676.12 89.70 o
-10 2 2 2264.84 2339.41 90.85 o
-8 2 2 6555.47 6794.18 148.96 o
-6 2 2 2096.05 2158.49 73.72 o
-4 2 2 19230.79 19339.86 193.66 o
-2 2 2 94487.63 99310.23 1992.62 o
0 2 2 271.86 330.78 92.10 o
2 2 2 90761.01 92070.06 1426.79 o
4 2 2 16353.55 16108.11 340.38 o
6 2 2 2322.41 2306.29 137.96 o
8 2 2 6712.47 6483.73 88.85 o
10 2 2 2384.24 2373.80 134.82 o
12 2 2 1575.00 1806.03 92.09 o
-11 3 2 8727.49 8900.48 109.87 o
-9 3 2 8567.78 9610.80 279.51 o
-7 3 2 6105.71 6642.50 95.79 o
-5 3 2 15011.52 15775.26 232.74 o
-3 3 2 5002.30 4767.14 79.56 o
-1 3 2 12846.82 12091.69 171.48 o
1 3 2 10676.50 9838.12 400.53 o
3 3 2 5150.73 4876.13 136.46 o
5 3 2 13976.82 14293.88 524.05 o
7 3 2 5980.37 6262.03 106.34 o
9 3 2 9680.74 9588.10 293.32 o
11 3 2 7576.57 7790.20 192.09 o
-10 4 2 1488.06 1646.99 117.24 o
-8 4 2 6824.30 7705.88 319.70 o
-6 4 2 16460.93 17225.63 486.96 o
-4 4 2 1140.99 1208.05 65.06 o
-2 4 2 16745.79 16085.08 174.58 o
0 4 2 4972.49 4494.55 96.66 o
2 4 2 18757.69 17983.95 635.16 o
4 4 2 1366.21 1282.38 77.87 o
6 4 2 16482.12 17004.15 207.51 o
8 4 2 7136.25 7363.69 183.20 o
10 4 2 1481.04 1507.80 77.85 o
-11 5 2 1757.20 1550.87 80.01 o
-9 5 2 2355.86 2447.46 136.41 o
-7 5 2 4943.46 5129.90 157.68 o
-5 5 2 3108.22 3103.32 123.99 o
-3 5 2 13319.93 13417.32 132.78 o
-1 5 2 39802.19 40430.95 455.37 o
1 5 2 35197.77 35985.12 876.86 o
3 5 2 15832.70 15734.09 411.36 o
5 5 2 3542.68 3378.96 222.97 o
7 5 2 4876.85 5123.29 237.68 o
9 5 2 2280.96 2343.40 91.09 o
11 5 2 1507.88 1584.77 83.44 o
-10 6 2 3777.06 3930.63 103.08 o
-8 6 2 7346.62 8032.12 248.58 o
-6 6 2 3551.30 3621.81 98.17 o
-4 6 2 17418.53 18108.60 146.64 o
-2 6 2 2097.05 1992.18 151.95 o
0 6 2 3011.70 3088.54 119.99 o
2 6 2 2294.12 2296.02 140.31 o
4 6 2 15445.54 15832.87 190.85 o
6 6 2 2893.56 2903.19 148.66 o
8 6 2 6677.28 7169.27 185.93 o
10 6 2 3215.11 3230.72 191.73 o
-9 7 2 4415.07 4627.61 154.35 o
-7 7 2 5407.54 5649.30 236.59 o
-5 7 2 4517.96 4577.52 170.69 o
-3 7 2 5597.69 5630.58 145.95 o
-1 7 2 3227.70 3507.99 118.90 o
1 7 2 3347.76 3324.36 102.48 o
3 7 2 6572.14 6722.26 103.01 o
5 7 2 5293.40 5315.82 202.06 o
7 7 2 5163.78 5323.14 267.81 o
9 7 2 4878.28 5094.31 181.20 o
-8 8 2 234.76 325.52 203.42 o
-6 8 2 6360.25 6438.76 236.14 o
-4 8 2 7229.10 7558.12 109.84 o
-2 8 2 5900.36 5885.90 254.16 o
0 8 2 20049.78 19914.56 224.97 o
2 8 2 7487.65 7569.98 239.75 o
4 8 2 6745.69 6855.42 122.71 o
6 8 2 7705.99 7749.37 234.57 o
8 8 2 264.86 429.21 129.94 o
-7 9 2 5126.06 5296.98 103.17 o
-5 9 2 2510.13 2545.29 78.43 o
-3 9 2 9681.91 10021.58 329.70 o
-1 9 2 3254.99 3287.58 287.63 o
1 9 2 3236.67 3421.19 107.01 o
3 9 2 8552.83 8841.49 268.26 o
5 9 2 2149.14 2228.57 80.69 o
7 9 2 4204.47 4391.72 151.43 o
-6 10 2 3292.91 3663.56 121.60 o
-4 10 2 1626.87 1653.40 83.25 o
-2 10 2 2388.14 2199.73 126.60 o
0 10 2 805.04 751.74 80.22 o
2 10 2 2279.70 2437.69 119.72 o
4 10 2 1338.33 1342.78 85.25 o
6 10 2 3663.17 3780.20 136.22 o
-5 11 2 1778.14 1865.32 95.11 o
-3 11 2 8045.80 8336.87 374.16 o
-1 11 2 2447.85 2624.34 86.09 o
1 11 2 2209.79 2179.91 72.40 o
3 11 2 8192.23 7887.31 213.08 o
5 11 2 1470.55 1414.02 129.88 o
-2 12 2 1754.47 1620.87 194.63 o
0 12 2 6666.35 6506.09 309.09 o
2 12 2 1380.99 1402.51 83.98 o
1 0 3 3520.64 3234.96 117.61 o
3 0 3 12821.56 12277.85 134.83 o
5 0 3 30257.15 30742.88 902.57 o
7 0 3 2575.73 2498.76 91.71 o
9 0 3 6444.83 6564.25 215.34 o
11 0 3 8305.18 7810.41 251.75 o
-12 1 3 1953.40 1935.02 162.29 o
-10 1 3 1950.99 2173.00 97.71 o
-8 1 3 7941.79 8221.37 112.25 o
-6 1 3 9714.55 10085.98 161.51 o
-4 1 3 4384.10 4419.45 92.09 o
-2 1 3 48134.49 48338.13 756.15 o
0 1 3 3538.48 3105.57 187.32 o
2 1 3 52607.91 52491.90 726.28 o
4 1 3 4743.98 4610.21 102.46 o
6 1 3 10957.88 10793.89 356.24 o
8 1 3 9594.88 9364.21 145.28 o
10 1 3 1900.81 1910.30 99.71 o
12 1 3 1991.39 1827.55 72.43 o
-11 2 3 929.53 1071.57 138.85 o
-9 2 3 192.29 205.07 79.49 o
-7 2 3 3873.68 4215.04 231.65 o
-5 2 3 18943.23 19651.69 189.61 o
-3 2 3 7683.74 7915.83 120.72 o
-1 2 3 54830.82 54219.12 382.49 o
1 2 3 46379.13 45054.23 1151.65 o
3 2 3 7283.20 7266.05 115.61 o
5 2 3 17243.53 17151.54 462.83 o
7 2 3 3973.45 3861.71 89.52 o
9 2 3 236.69 304.79 76.76 o
11 2 3 740.53 848.30 89.99 o
-12 3 3 4186.52 3642.99 245.90 o
-10 3 3 1353.24 1333.21 97.33 o
-8 3 3 11475.56 12375.57 424.03 o
-6 3 3 1906.80 2010.44 75.90 o
-4 3 3 10890.17 11416.57 362.75 o
-2 3 3 8119.31 7993.48 98.60 o
0 3 3 12834.90 12581.01 174.25 o
2 3 3 6886.07 6750.23 173.92 o
4 3 3 11442.03 11137.19 265.71 o
6 3 3 2278.24 2180.37 142.79 o
8 3 3 10995.88 11391.61 152.90 o
10 3 3 1079.29 1175.86 96.15 o
12 3 3 4474.96 4041.55 236.10 o
-11 4 3 4009.60 3926.60 89.73 o
-9 4 3 9088.95 9680.43 704.03 o
-7 4 3 1321.60 1338.28 100.34 o
-5 4 3 14087.86 15056.10 269.36 o
-3 4 3 10825.01 10648.18 119.40 o
-1 4 3 4966.81 4671.18 305.06 o
1 4 3 4182.36 4028.79 123.68 o
3 4 3 11377.34 11093.19 306.15 o
5 4 3 15898.99 16158.75 295.97 o
7 4 3 1334.77 1321.14 106.00 o
9 4 3 9955.83 9691.53 700.28 o
11 4 3 3146.02 3157.68 84.49 o
-10 5 3 484.47 494.26 65.84 o
-8 5 3 2007.06 2078.96 125.50 o
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-4 5 3 16244.17 16338.88 297.77 o
-2 5 3 16699.86 15707.35 366.83 o
0 5 3 30243.33 30324.69 868.13 o
2 5 3 19481.00 18904.21 315.19 o
4 5 3 13803.31 14243.39 395.31 o
6 5 3 3558.49 3465.33 144.54 o
8 5 3 1989.78 2019.10 86.48 o
10 5 3 533.30 676.49 82.92 o
-9 6 3 2087.83 2202.15 96.60 o
-7 6 3 9112.28 9374.18 429.09 o
-5 6 3 3721.68 3924.26 100.29 o
-3 6 3 1897.84 1974.00 83.27 o
-1 6 3 10062.14 9145.75 116.75 o
1 6 3 10506.94 9477.77 603.11 o
3 6 3 2300.35 2373.35 104.03 o
5 6 3 3305.86 3382.35 81.52 o
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9 6 3 1921.67 2059.17 101.16 o
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-4 7 3 1170.72 1258.67 90.19 o
-2 7 3 4024.93 3878.75 87.87 o
0 7 3 2536.36 2554.50 119.30 o
2 7 3 3960.76 3905.33 102.83 o
4 7 3 1498.87 1545.09 97.15 o
6 7 3 8769.12 9274.41 465.54 o
8 7 3 1181.80 1316.19 126.79 o
10 7 3 3054.61 3301.76 90.32 o
-9 8 3 1754.29 1643.69 80.23 o
-7 8 3 1452.26 1523.47 149.00 o
-5 8 3 1889.60 2180.58 97.21 o
-3 8 3 10306.42 10254.20 254.39 o
-1 8 3 8725.76 8760.66 282.34 o
1 8 3 8696.90 8525.88 118.13 o
3 8 3 12222.80 12490.63 469.00 o
5 8 3 2088.19 2149.79 143.00 o
7 8 3 1066.24 1044.98 131.94 o
9 8 3 1509.63 1643.19 168.79 o
-8 9 3 1645.39 1742.63 124.19 o
-6 9 3 2285.15 2376.42 88.40 o
-4 9 3 10138.92 10238.54 120.82 o
-2 9 3 204.58 424.23 133.65 o
0 9 3 6443.96 6311.88 121.91 o
2 9 3 223.12 268.52 90.83 o
4 9 3 8935.61 8985.98 302.13 o
6 9 3 1785.90 1623.51 76.11 o
8 9 3 1591.03 1537.10 230.44 o
-7 10 3 2969.43 2812.58 84.53 o
-5 10 3 545.38 632.73 89.87 o
-3 10 3 1213.77 1439.65 80.52 o
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1 10 3 2092.88 1998.86 86.79 o
3 10 3 1199.23 1036.65 82.14 o
5 10 3 474.40 512.75 77.72 o
7 10 3 3086.20 3304.59 136.33 o
-4 11 3 3469.71 3540.06 101.14 o
-2 11 3 815.61 834.36 71.00 o
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