#------------------------------------------------------------------------------
#$Date: 2016-04-02 21:34:15 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180790 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/21/2012190.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_2012190_Fobs
loop_
_publ_author_name
'Parvez, Masood'
'Yadav, Veejendra K.'
'Balamurugan, Rengarajan'
_publ_section_title
;
 \p-Facial selectivities of diastereotopic ketones:
 <i>p</i>-bromobenzoates of 4-hetero-1-decalinols
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1084
_journal_page_last               1088
_journal_volume                  57
_journal_year                    2001
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.060
_cell_angle_beta                 106.220
_cell_angle_gamma                100.420
_cell_length_a                   11.9140
_cell_length_b                   13.1440
_cell_length_c                   6.9219
_exptl_crystal_F_000             444.00
_reflns_d_resolution_high        0.8393
_cod_data_source_file            da1192XVIIIsup4.hkl
_cod_data_source_block           XVIII
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' (C23 H26 N O2 Br) '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            168.21
_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
2 0 0 267.75 238.87 21.55 o
3 0 0 782.91 890.45 38.63 o
4 0 0 1090.26 1117.71 50.38 o
5 0 0 62.13 26.26 43.78 o
6 0 0 1430.66 1458.87 73.35 o
7 0 0 1034.22 998.45 76.80 o
8 0 0 267.00 255.30 38.74 o
9 0 0 0.45 -84.90 84.90 o
10 0 0 17.54 101.46 95.63 o
11 0 0 285.87 127.55 107.79 o
12 0 0 412.77 302.01 58.53 o
13 0 0 75.70 -24.59 119.20 o
-13 1 0 8.09 188.39 116.49 o
-12 1 0 115.01 105.73 118.16 o
-11 1 0 261.08 300.64 53.74 o
-10 1 0 201.30 72.63 96.59 o
-9 1 0 82.75 67.90 58.64 o
-8 1 0 64.47 68.53 67.84 o
-7 1 0 64.70 9.47 59.88 o
-6 1 0 1814.13 1764.58 77.59 o
-5 1 0 1581.97 1543.96 65.00 o
-4 1 0 673.57 618.23 41.92 o
-3 1 0 1711.14 1740.18 54.46 o
-2 1 0 657.04 672.13 27.76 o
1 1 0 2092.08 2109.84 50.59 o
2 1 0 313.72 337.76 26.01 o
3 1 0 9360.65 9347.08 206.57 o
4 1 0 1898.54 1905.27 67.08 o
5 1 0 4937.93 5020.93 133.00 o
6 1 0 13.25 56.78 54.21 o
7 1 0 792.66 783.43 55.91 o
8 1 0 325.53 304.06 41.15 o
9 1 0 112.05 136.15 91.06 o
10 1 0 83.32 -13.31 101.19 o
11 1 0 58.89 129.33 105.21 o
12 1 0 10.25 -22.01 116.93 o
13 1 0 4.90 141.85 83.20 o
-13 2 0 2.73 21.25 117.34 o
-12 2 0 15.39 95.60 111.68 o
-11 2 0 34.65 -107.62 107.62 o
-10 2 0 49.99 57.49 93.93 o
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-8 2 0 1049.47 1113.06 86.93 o
-7 2 0 6.50 2.93 59.99 o
-6 2 0 596.30 622.09 58.67 o
-5 2 0 917.15 991.77 55.00 o
-4 2 0 819.47 816.42 45.12 o
-3 2 0 4905.17 4923.24 117.10 o
-2 2 0 19297.92 17432.23 365.28 o
-1 2 0 2516.21 2667.97 65.13 o
0 2 0 1369.62 1442.23 42.11 o
1 2 0 18.89 34.30 21.30 o
2 2 0 304.29 337.96 29.90 o
3 2 0 5816.77 5898.32 140.86 o
4 2 0 1708.92 1705.99 66.47 o
5 2 0 85.39 107.73 24.56 o
6 2 0 245.97 263.90 30.69 o
7 2 0 148.41 10.21 73.37 o
8 2 0 592.06 501.81 44.79 o
9 2 0 998.69 972.77 77.51 o
10 2 0 485.14 446.26 56.21 o
11 2 0 63.09 -115.29 115.29 o
12 2 0 15.71 -117.10 117.10 o
-13 3 0 59.98 58.48 119.09 o
-12 3 0 54.25 0.71 114.52 o
-11 3 0 16.68 -106.09 106.09 o
-10 3 0 27.48 -31.84 97.44 o
-9 3 0 465.59 522.18 46.13 o
-8 3 0 490.47 479.83 47.01 o
-7 3 0 1044.40 1061.07 77.81 o
-6 3 0 189.72 194.03 27.10 o
-5 3 0 818.53 841.80 53.52 o
-4 3 0 5.31 -29.49 37.02 o
-3 3 0 4869.97 5066.19 122.74 o
-2 3 0 1038.06 1065.06 42.87 o
-1 3 0 9639.06 9450.60 207.14 o
0 3 0 286.37 295.08 22.94 o
1 3 0 2692.93 2686.78 74.93 o
2 3 0 2575.27 2520.05 76.14 o
3 3 0 1232.82 1224.73 56.37 o
4 3 0 963.20 942.63 58.64 o
5 3 0 492.43 511.31 43.12 o
6 3 0 1071.98 1110.84 80.05 o
7 3 0 412.32 433.31 40.63 o
8 3 0 2.47 -44.22 85.99 o
9 3 0 5.50 -81.45 95.28 o
10 3 0 32.80 -43.07 101.74 o
11 3 0 78.22 86.05 111.16 o
12 3 0 147.68 43.61 119.31 o
-13 4 0 42.25 -124.49 124.49 o
-12 4 0 48.54 -34.33 117.62 o
-11 4 0 32.37 91.42 105.76 o
-10 4 0 71.91 179.60 97.66 o
-9 4 0 8.99 123.15 85.58 o
-8 4 0 270.23 240.13 39.97 o
-7 4 0 52.08 63.85 65.93 o
-6 4 0 433.66 470.58 42.82 o
-5 4 0 3458.70 3470.51 104.50 o
-4 4 0 351.75 336.53 32.72 o
-3 4 0 1026.66 1088.03 52.40 o
-2 4 0 1029.80 998.51 48.32 o
-1 4 0 279.37 263.62 21.82 o
0 4 0 4319.51 4246.46 110.17 o
1 4 0 5098.20 5275.41 131.63 o
2 4 0 3554.56 3576.87 101.35 o
3 4 0 214.02 222.28 23.96 o
4 4 0 415.24 375.79 33.62 o
5 4 0 116.64 49.42 63.00 o
6 4 0 955.64 972.12 85.45 o
7 4 0 1009.52 943.92 95.69 o
8 4 0 318.43 349.81 47.88 o
9 4 0 256.22 194.08 108.86 o
10 4 0 15.10 -38.63 109.62 o
11 4 0 106.25 -107.35 121.81 o
12 4 0 82.66 87.58 120.49 o
-13 5 0 90.73 67.35 128.70 o
-12 5 0 0.37 138.48 118.30 o
-11 5 0 120.44 160.03 109.24 o
-10 5 0 37.32 -103.65 103.65 o
-9 5 0 2139.82 2124.46 123.91 o
-8 5 0 17.21 33.51 79.12 o
-7 5 0 35.30 48.84 68.20 o
-6 5 0 37.84 51.99 59.96 o
-5 5 0 898.22 957.58 63.19 o
-4 5 0 63.61 9.94 47.36 o
-3 5 0 1063.97 920.73 54.62 o
-2 5 0 3991.14 4107.51 111.70 o
-1 5 0 373.53 365.31 32.72 o
0 5 0 553.28 571.60 50.51 o
1 5 0 283.60 284.79 27.87 o
2 5 0 290.41 299.82 28.58 o
3 5 0 494.97 438.10 41.01 o
4 5 0 738.03 653.19 50.95 o
5 5 0 478.87 534.37 44.27 o
6 5 0 20.50 -48.71 79.70 o
7 5 0 1042.77 1178.79 104.37 o
8 5 0 17.00 36.60 99.33 o
9 5 0 181.13 100.18 107.49 o
10 5 0 365.14 228.61 120.90 o
11 5 0 150.04 192.06 124.21 o
-13 6 0 1.07 148.42 123.80 o
-12 6 0 3.21 -16.04 122.05 o
-11 6 0 127.81 174.78 114.30 o
-10 6 0 189.78 147.43 110.53 o
-9 6 0 19.67 -65.41 97.77 o
-8 6 0 1733.52 1628.15 111.54 o
-7 6 0 513.58 501.51 46.71 o
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-5 6 0 164.19 95.25 60.40 o
-4 6 0 4891.53 4880.62 138.15 o
-3 6 0 331.11 484.29 38.90 o
-2 6 0 3300.55 3317.02 103.02 o
-1 6 0 3294.26 3297.67 107.13 o
0 6 0 2390.42 2351.15 87.69 o
1 6 0 806.89 794.16 65.65 o
2 6 0 9.27 42.74 57.19 o
3 6 0 1170.34 1252.17 77.01 o
4 6 0 1156.30 1188.73 86.43 o
5 6 0 742.50 759.14 64.34 o
6 6 0 642.72 637.44 58.18 o
7 6 0 2.70 -99.14 99.14 o
8 6 0 170.20 88.35 112.74 o
9 6 0 44.76 116.19 115.13 o
10 6 0 484.60 230.50 128.21 o
11 6 0 114.20 -94.78 130.24 o
-13 7 0 1.51 -133.22 133.22 o
-12 7 0 54.82 -126.51 126.51 o
-11 7 0 139.01 182.39 117.62 o
-10 7 0 79.30 -6.82 109.10 o
-9 7 0 18.62 12.43 97.22 o
-8 7 0 1.77 28.56 89.39 o
-7 7 0 226.37 238.08 40.33 o
-6 7 0 547.67 529.08 44.90 o
-5 7 0 719.21 680.21 52.68 o
-4 7 0 721.73 687.22 52.10 o
-3 7 0 146.15 151.07 30.23 o
-2 7 0 837.62 767.27 68.64 o
-1 7 0 2607.93 2636.40 104.23 o
0 7 0 105.85 96.43 29.81 o
1 7 0 192.18 107.08 62.59 o
2 7 0 127.64 105.93 69.05 o
3 7 0 13.16 61.87 68.66 o
4 7 0 69.60 59.38 80.98 o
5 7 0 242.08 234.79 45.72 o
6 7 0 309.34 432.66 51.09 o
7 7 0 1180.29 1224.60 90.59 o
8 7 0 89.16 -75.54 120.35 o
9 7 0 39.37 -124.11 124.11 o
10 7 0 10.74 -129.06 129.06 o
-12 8 0 83.47 1.34 127.23 o
-11 8 0 134.11 135.82 68.53 o
-10 8 0 485.71 482.29 59.47 o
-9 8 0 50.78 -14.15 99.71 o
-8 8 0 45.16 124.35 93.09 o
-7 8 0 128.83 5.15 86.35 o
-6 8 0 203.87 193.51 40.25 o
-5 8 0 46.40 -59.66 73.24 o
-4 8 0 1004.06 978.60 87.86 o
-3 8 0 1441.60 1417.39 88.08 o
-2 8 0 425.75 500.66 43.04 o
-1 8 0 7.85 7.78 71.40 o
0 8 0 6.37 -68.80 68.80 o
1 8 0 1105.39 1039.90 86.98 o
2 8 0 2178.76 2235.04 114.28 o
3 8 0 458.97 497.95 45.50 o
4 8 0 3.89 -13.09 88.24 o
5 8 0 5.92 27.62 96.51 o
6 8 0 98.23 51.74 109.98 o
7 8 0 7.16 -117.92 117.92 o
8 8 0 528.07 495.43 64.94 o
9 8 0 359.07 187.81 132.37 o
-12 9 0 37.76 166.95 127.14 o
-11 9 0 38.33 12.37 121.75 o
-10 9 0 2.47 159.01 112.88 o
-9 9 0 415.20 475.67 57.41 o
-8 9 0 595.77 664.03 62.04 o
-7 9 0 212.43 262.67 47.97 o
-6 9 0 11.89 -20.31 87.56 o
-5 9 0 243.02 167.61 84.54 o
-4 9 0 64.20 112.74 79.37 o
-3 9 0 1286.15 1530.30 96.75 o
-2 9 0 491.91 373.47 44.02 o
-1 9 0 101.71 49.61 80.33 o
0 9 0 147.27 61.11 82.55 o
1 9 0 16.31 -7.45 84.43 o
2 9 0 592.87 616.56 56.18 o
3 9 0 233.31 312.08 48.16 o
4 9 0 895.78 900.52 80.60 o
5 9 0 687.21 743.26 67.62 o
6 9 0 57.67 53.72 112.74 o
7 9 0 87.86 130.51 59.96 o
8 9 0 43.26 101.05 123.94 o
9 9 0 7.63 147.84 131.63 o
-12 10 0 6.17 109.54 89.99 o
-11 10 0 4.23 153.92 121.01 o
-10 10 0 89.51 85.42 118.88 o
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-6 10 0 8.75 -70.20 97.93 o
-5 10 0 354.53 370.65 47.99 o
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-3 10 0 89.63 146.31 88.60 o
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0 10 0 672.44 656.66 58.84 o
1 10 0 304.97 352.71 50.68 o
2 10 0 14.12 -100.64 100.64 o
3 10 0 4.66 46.87 100.72 o
4 10 0 152.27 174.45 55.19 o
5 10 0 260.58 295.11 58.37 o
6 10 0 135.86 -56.97 123.94 o
7 10 0 44.38 80.49 126.54 o
8 10 0 131.00 228.03 126.79 o
-11 11 0 21.86 -18.92 126.79 o
-10 11 0 164.02 15.82 125.31 o
-9 11 0 427.84 317.50 61.77 o
-8 11 0 9.70 -48.43 112.66 o
-7 11 0 73.74 104.91 111.29 o
-6 11 0 75.01 119.70 74.88 o
-5 11 0 272.63 267.76 52.29 o
-4 11 0 113.65 -16.04 104.72 o
-3 11 0 48.17 64.26 70.88 o
-2 11 0 52.97 126.76 100.07 o
-1 11 0 283.75 263.21 52.81 o
0 11 0 224.95 144.23 107.16 o
1 11 0 745.69 757.85 69.54 o
2 11 0 433.49 404.98 58.01 o
3 11 0 167.75 226.64 113.65 o
4 11 0 518.25 429.64 63.11 o
5 11 0 213.72 241.86 123.78 o
6 11 0 96.99 67.71 129.55 o
7 11 0 117.06 11.96 132.43 o
-10 12 0 144.21 138.94 131.96 o
-9 12 0 24.78 175.96 120.35 o
-8 12 0 1.09 41.86 117.64 o
-7 12 0 1.95 90.21 109.18 o
-6 12 0 17.66 -92.37 114.85 o
-5 12 0 152.68 177.55 113.24 o
-4 12 0 652.11 749.61 69.90 o
-3 12 0 28.16 76.33 112.41 o
-2 12 0 436.48 187.29 119.97 o
-1 12 0 3.82 87.01 112.80 o
0 12 0 126.35 99.38 115.59 o
1 12 0 128.85 -5.42 118.74 o
2 12 0 272.64 274.71 59.57 o
3 12 0 62.04 122.00 60.89 o
4 12 0 10.27 -129.33 129.33 o
5 12 0 115.60 177.22 129.06 o
6 12 0 11.34 -137.49 137.49 o
-9 13 0 7.55 144.80 123.20 o
-8 13 0 18.60 46.21 124.00 o
-7 13 0 30.37 30.39 123.91 o
-6 13 0 59.82 227.76 115.40 o
-5 13 0 2.52 -124.90 124.90 o
-4 13 0 80.20 230.17 119.12 o
-3 13 0 30.28 -22.92 123.12 o
-2 13 0 5.10 -143.87 143.87 o
-1 13 0 1002.91 946.74 79.89 o
0 13 0 195.17 20.04 125.12 o
1 13 0 214.03 197.78 126.82 o
2 13 0 13.98 128.57 124.21 o
3 13 0 277.81 298.48 66.15 o
4 13 0 18.11 -21.88 131.36 o
-8 14 0 7.10 -117.92 131.06 o
-7 14 0 45.47 -134.29 134.29 o
-6 14 0 75.52 -34.14 133.11 o
-5 14 0 82.40 -30.96 132.84 o
-4 14 0 5.82 -133.25 133.25 o
-3 14 0 2.23 -28.75 129.99 o
-2 14 0 210.95 132.07 129.20 o
-1 14 0 174.89 237.26 64.20 o
0 14 0 68.59 132.51 129.20 o
1 14 0 36.04 179.27 125.69 o
2 14 0 89.79 227.92 131.03 o
3 14 0 124.95 225.05 139.16 o
-6 15 0 24.63 163.26 136.59 o
-5 15 0 41.98 -63.90 139.14 o
-4 15 0 21.21 -79.29 136.32 o
-3 15 0 187.26 244.92 131.58 o
-2 15 0 44.33 54.76 137.63 o
-1 15 0 3.60 -31.10 136.18 o
0 15 0 31.59 81.86 135.63 o
-1 -15 1 29.38 49.03 132.70 o
0 -15 1 110.02 -36.22 138.64 o
1 -15 1 22.08 68.01 138.31 o
2 -15 1 72.80 -119.70 139.71 o
3 -15 1 7.11 39.59 135.66 o
4 -15 1 1.28 -137.74 137.74 o
5 -15 1 13.84 -9.58 140.72 o
6 -15 1 8.84 -57.06 140.56 o
-3 -14 1 264.97 285.83 66.64 o
-2 -14 1 229.49 143.54 133.03 o
-1 -14 1 1.31 18.89 128.16 o
0 -14 1 49.13 -105.41 130.62 o
1 -14 1 32.89 -130.68 130.68 o
2 -14 1 112.99 -91.72 137.25 o
3 -14 1 265.66 185.92 95.88 o
4 -14 1 256.25 112.69 132.92 o
5 -14 1 49.36 -17.71 131.36 o
6 -14 1 4.32 -118.93 130.07 o
7 -14 1 11.32 64.15 91.00 o
8 -14 1 67.49 70.25 131.74 o
-5 -13 1 5.71 89.12 129.85 o
-4 -13 1 11.72 67.90 123.75 o
-3 -13 1 4.81 -32.53 121.04 o
-2 -13 1 166.34 227.10 126.79 o
-1 -13 1 244.49 200.57 124.24 o
0 -13 1 50.20 127.31 119.51 o
1 -13 1 0.39 -2.35 125.67 o
2 -13 1 272.90 -140.15 140.15 o
3 -13 1 279.96 334.42 64.28 o
4 -13 1 6.32 196.27 120.33 o
5 -13 1 49.97 138.94 127.03 o
6 -13 1 52.95 -16.15 120.76 o
7 -13 1 37.21 21.79 125.72 o
8 -13 1 0.05 45.09 123.09 o
9 -13 1 5.80 11.33 125.50 o
-6 -12 1 291.83 93.06 137.85 o
-5 -12 1 200.41 173.14 63.87 o
-4 -12 1 15.95 -93.09 123.72 o
-3 -12 1 18.24 102.12 113.70 o
-2 -12 1 6.36 67.38 110.55 o
-1 -12 1 274.01 197.94 118.19 o
0 -12 1 140.05 -119.04 119.04 o
1 -12 1 554.27 627.51 62.81 o
2 -12 1 759.62 729.11 71.73 o
3 -12 1 3.62 -116.80 116.80 o
4 -12 1 2.83 8.87 110.58 o
5 -12 1 96.70 132.10 116.00 o
6 -12 1 363.58 384.03 60.01 o
7 -12 1 45.58 91.28 114.66 o
8 -12 1 26.27 -125.17 125.17 o
9 -12 1 5.32 -102.97 122.79 o
10 -12 1 0.60 -134.56 134.56 o
-7 -11 1 5.34 -45.04 128.02 o
-6 -11 1 33.04 219.19 124.87 o
-5 -11 1 178.28 68.34 119.64 o
-4 -11 1 1113.82 1030.16 78.25 o
-3 -11 1 297.92 236.46 56.48 o
-2 -11 1 13.52 -107.29 107.29 o
-1 -11 1 74.37 -58.34 107.92 o
0 -11 1 443.61 440.92 54.81 o
1 -11 1 75.31 91.63 74.28 o
2 -11 1 477.89 512.85 57.28 o
3 -11 1 556.15 584.52 56.18 o
4 -11 1 9.38 142.39 101.46 o
5 -11 1 4.27 -44.52 107.13 o
6 -11 1 2.66 73.78 107.82 o
7 -11 1 129.83 199.01 110.36 o
8 -11 1 83.01 191.15 112.44 o
9 -11 1 78.96 -29.02 122.87 o
10 -11 1 21.68 80.22 119.42 o
11 -11 1 211.14 126.73 65.46 o
-8 -10 1 216.74 307.68 65.00 o
-7 -10 1 2.52 -77.70 125.47 o
-6 -10 1 242.47 194.11 119.23 o
-5 -10 1 1.04 -69.92 112.03 o
-4 -10 1 103.72 -15.93 104.72 o
-3 -10 1 880.05 880.89 80.66 o
-2 -10 1 392.75 407.69 49.03 o
-1 -10 1 1020.64 1345.69 107.02 o
0 -10 1 44.26 137.52 91.61 o
1 -10 1 97.27 -99.90 99.90 o
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3 -10 1 489.58 581.37 56.43 o
4 -10 1 203.99 265.21 46.84 o
5 -10 1 162.28 142.42 96.73 o
6 -10 1 23.60 -45.83 99.63 o
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8 -10 1 1.98 -109.07 109.07 o
9 -10 1 27.71 103.85 111.70 o
10 -10 1 6.67 118.33 116.41 o
11 -10 1 415.21 325.69 66.28 o
-9 -9 1 5.04 128.16 126.40 o
-8 -9 1 25.61 -23.63 121.91 o
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-5 -9 1 658.38 662.88 64.58 o
-4 -9 1 1.04 -93.55 93.91 o
-3 -9 1 483.19 456.80 49.14 o
-2 -9 1 362.61 367.44 44.71 o
-1 -9 1 459.68 448.78 45.50 o
0 -9 1 1228.16 1115.96 101.65 o
1 -9 1 423.15 455.35 44.98 o
2 -9 1 145.59 49.36 83.28 o
3 -9 1 56.85 8.79 81.07 o
4 -9 1 242.17 229.68 42.52 o
5 -9 1 574.82 560.54 54.32 o
6 -9 1 645.55 601.99 58.64 o
7 -9 1 262.36 36.50 100.34 o
8 -9 1 1.81 -61.16 103.27 o
9 -9 1 0.52 -40.96 108.17 o
10 -9 1 56.35 50.16 117.53 o
11 -9 1 17.10 60.78 120.68 o
12 -9 1 53.69 -132.78 132.78 o
-10 -8 1 69.39 234.33 127.14 o
-9 -8 1 7.22 -128.79 128.79 o
-8 -8 1 267.85 173.36 87.20 o
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-6 -8 1 1078.74 1151.72 117.45 o
-5 -8 1 477.48 553.28 50.51 o
-4 -8 1 696.05 793.36 65.54 o
-3 -8 1 250.07 247.01 41.23 o
-2 -8 1 241.39 71.70 78.90 o
-1 -8 1 27.46 10.76 70.14 o
0 -8 1 2478.24 2568.92 108.80 o
1 -8 1 841.98 862.63 82.63 o
2 -8 1 148.10 86.98 70.77 o
3 -8 1 67.17 38.69 68.91 o
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