#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010621.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_2010621_Fobs
loop_
_publ_author_name
'Camus, Fabrice'
'Norberg, Bernadette'
'Legrand, Anne'
'Rigo, Benoit'
'Durant, Fran\,cois'
'Wouters, Johan'
_publ_section_title
;
 Structural analysis of pyrrolidinones
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              193
_journal_page_last               196
_journal_volume                  56
_journal_year                    2000
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.292
_cell_angle_beta                 73.923
_cell_angle_gamma                66.722
_cell_length_a                   9.1900
_cell_length_b                   11.3331
_cell_length_c                   14.7560
_exptl_crystal_F_000             537.93
_reflns_d_resolution_high        .8108
_[local]_cod_data_source_file    gs1054IIsup3.hkl
_[local]_cod_data_source_block   II
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '   compoundII      P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            133.07
_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 2846.09 4148.82 15.17 o
2 0 0 2199.24 2040.00 14.33 o
3 0 0 8.14 8.05 .28 o
4 0 0 223.66 233.93 1.66 o
5 0 0 183.05 208.67 1.86 o
6 0 0 216.00 245.20 2.30 o
7 0 0 7.89 6.22 .48 o
8 0 0 19.45 17.76 .74 o
9 0 0 .00 .51 .22 o
-9 1 0 4.07 3.81 .32 o
-8 1 0 .04 .80 .26 o
-7 1 0 10.77 10.52 .59 o
-6 1 0 37.92 33.29 .91 o
-5 1 0 144.11 169.68 1.78 o
-4 1 0 18.54 21.91 .57 o
-3 1 0 839.53 1124.63 3.27 o
-2 1 0 17706.67 19404.44 60.25 o
0 1 0 243.64 76.94 .56 o
1 1 0 2374.60 2482.20 11.47 o
2 1 0 677.62 675.01 1.76 o
3 1 0 447.72 381.22 1.66 o
4 1 0 101.99 84.68 .96 o
5 1 0 1.12 1.72 .23 o
6 1 0 19.13 24.06 .72 o
7 1 0 98.10 99.84 1.60 o
8 1 0 26.83 23.26 .85 o
9 1 0 4.54 5.06 .40 o
10 1 0 1.60 1.70 .22 o
-9 2 0 4.68 4.30 .29 o
-8 2 0 37.99 31.07 .84 o
-7 2 0 2.78 1.59 .35 o
-6 2 0 13.19 14.69 .67 o
-5 2 0 91.34 93.60 1.41 o
-4 2 0 1320.97 1569.43 5.03 o
-3 2 0 406.02 495.26 2.38 o
-2 2 0 686.03 1079.74 2.96 o
-1 2 0 7314.27 7944.90 32.44 o
0 2 0 1972.47 2312.39 15.59 o
2 2 0 4002.49 4133.49 21.10 o
3 2 0 2.97 .23 .11 o
4 2 0 84.01 105.70 1.05 o
5 2 0 50.37 76.70 1.06 o
6 2 0 16.86 16.01 .60 o
7 2 0 99.10 114.32 1.67 o
8 2 0 6.88 8.49 .56 o
9 2 0 2.34 2.59 .34 o
10 2 0 .02 .07 .03 o
-8 3 0 2.11 1.11 .26 o
-7 3 0 3.87 4.34 .41 o
-6 3 0 .18 1.46 .35 o
-5 3 0 47.84 85.87 1.44 o
-4 3 0 525.49 532.41 3.17 o
-3 3 0 2109.97 2430.44 5.96 o
-2 3 0 312.80 388.30 2.00 o
-1 3 0 677.26 816.16 2.52 o
0 3 0 5851.48 6522.55 21.04 o
1 3 0 150.13 107.21 .76 o
2 3 0 4868.78 5084.61 26.08 o
3 3 0 707.41 657.69 2.29 o
4 3 0 11.94 29.45 .58 o
5 3 0 1138.45 1273.17 4.33 o
6 3 0 3.84 2.19 .29 o
7 3 0 81.61 76.22 1.37 o
8 3 0 .10 .13 .07 o
9 3 0 8.68 8.05 .51 o
10 3 0 .34 .08 .04 o
-8 4 0 2.27 3.23 .27 o
-7 4 0 50.61 59.78 1.17 o
-6 4 0 184.46 139.57 1.97 o
-5 4 0 210.60 277.45 2.69 o
-4 4 0 .06 4.31 .40 o
-3 4 0 136.31 150.11 1.62 o
-2 4 0 12.06 13.36 .45 o
-1 4 0 538.92 570.68 2.44 o
0 4 0 847.05 827.66 12.56 o
1 4 0 133.06 109.87 .91 o
2 4 0 1228.24 1234.31 3.16 o
3 4 0 16.06 33.74 .57 o
4 4 0 570.08 535.65 2.50 o
5 4 0 1399.68 1431.69 4.69 o
6 4 0 10.21 18.59 .62 o
7 4 0 .00 .12 .06 o
8 4 0 20.06 18.63 .76 o
9 4 0 21.17 17.99 .73 o
10 4 0 .25 .29 .22 o
-7 5 0 9.32 13.24 .53 o
-6 5 0 .49 4.96 .43 o
-5 5 0 255.13 199.32 2.36 o
-4 5 0 264.89 318.28 2.82 o
-3 5 0 .45 .68 .26 o
-2 5 0 7.40 8.71 .42 o
-1 5 0 70.69 74.97 1.01 o
0 5 0 5.19 3.40 .17 o
1 5 0 464.11 549.11 2.38 o
2 5 0 319.40 256.23 1.61 o
3 5 0 1104.04 1339.07 3.89 o
4 5 0 377.78 360.59 2.17 o
5 5 0 106.90 116.63 1.38 o
6 5 0 13.50 9.53 .48 o
7 5 0 59.91 62.97 1.26 o
8 5 0 26.11 23.21 .83 o
9 5 0 1.54 .85 .31 o
10 5 0 5.84 5.37 .39 o
-7 6 0 60.30 46.79 .74 o
-6 6 0 29.95 37.30 .89 o
-5 6 0 8.12 5.29 .45 o
-4 6 0 .08 .13 .06 o
-3 6 0 35.77 41.48 1.01 o
-2 6 0 3.09 4.56 .36 o
-1 6 0 13.90 24.23 .66 o
0 6 0 14.12 11.93 .32 o
1 6 0 46.75 78.36 1.03 o
2 6 0 2.72 6.78 .35 o
3 6 0 85.71 85.62 1.09 o
4 6 0 70.05 69.35 1.04 o
5 6 0 154.36 152.14 1.66 o
6 6 0 72.67 81.71 1.34 o
7 6 0 .28 .58 .31 o
8 6 0 1.50 2.87 .41 o
9 6 0 20.25 24.27 .83 o
10 6 0 .12 .08 .04 o
-6 7 0 .58 .89 .21 o
-5 7 0 1.10 .70 .26 o
-4 7 0 2.69 1.88 .34 o
-3 7 0 .55 .83 .30 o
-2 7 0 43.23 44.56 1.08 o
-1 7 0 167.80 183.23 1.98 o
0 7 0 .30 4.22 .25 o
1 7 0 115.36 125.59 1.48 o
2 7 0 126.54 139.80 1.53 o
3 7 0 72.56 78.41 1.15 o
4 7 0 8.89 7.11 .41 o
5 7 0 3.55 1.33 .27 o
6 7 0 6.86 7.44 .49 o
7 7 0 9.43 9.96 .58 o
8 7 0 99.11 104.95 1.74 o
9 7 0 1.91 1.59 .34 o
10 7 0 .71 .08 .04 o
-5 8 0 .55 .22 .19 o
-4 8 0 5.90 6.47 .45 o
-3 8 0 10.93 13.20 .65 o
-2 8 0 118.20 119.60 1.81 o
-1 8 0 35.59 41.40 1.06 o
0 8 0 45.41 54.46 .81 o
1 8 0 182.32 215.73 2.16 o
2 8 0 78.12 70.80 1.23 o
3 8 0 4.40 11.31 .54 o
4 8 0 82.10 83.75 1.35 o
5 8 0 279.94 279.47 2.55 o
6 8 0 1.62 1.91 .36 o
7 8 0 13.36 10.17 .60 o
8 8 0 1.47 3.01 .40 o
9 8 0 6.35 5.90 .47 o
10 8 0 14.07 15.19 .56 o
-4 9 0 .09 .60 .22 o
-3 9 0 4.55 6.48 .46 o
-2 9 0 4.18 5.10 .45 o
-1 9 0 104.52 98.06 1.68 o
0 9 0 657.73 709.16 5.27 o
1 9 0 23.01 26.83 .89 o
2 9 0 6.21 8.39 .52 o
3 9 0 67.50 69.14 1.31 o
4 9 0 39.94 44.12 1.08 o
5 9 0 29.69 31.84 .94 o
6 9 0 5.71 6.53 .55 o
7 9 0 21.36 21.39 .82 o
8 9 0 2.96 1.50 .32 o
9 9 0 .04 .27 .23 o
10 9 0 3.24 2.68 .28 o
-3 10 0 12.78 12.61 .49 o
-2 10 0 .00 .12 .23 o
-1 10 0 6.29 6.85 .49 o
0 10 0 4.85 5.29 .34 o
1 10 0 601.69 634.61 4.22 o
2 10 0 40.84 45.22 1.15 o
3 10 0 22.81 27.07 .89 o
4 10 0 .08 .10 .05 o
5 10 0 73.14 68.16 1.40 o
6 10 0 198.49 185.38 2.27 o
7 10 0 56.51 55.13 1.24 o
8 10 0 .35 .67 .29 o
9 10 0 .18 .13 .07 o
10 10 0 4.69 4.48 .28 o
-2 11 0 .78 .75 .21 o
-1 11 0 .00 .11 .05 o
0 11 0 35.73 33.46 .64 o
1 11 0 23.30 25.90 .85 o
2 11 0 118.04 128.11 1.88 o
3 11 0 7.64 8.56 .58 o
4 11 0 13.13 15.91 .72 o
5 11 0 .40 .71 .32 o
6 11 0 2.44 2.41 .38 o
7 11 0 13.60 15.94 .68 o
8 11 0 1.34 1.27 .29 o
9 11 0 .01 .06 .03 o
-1 12 0 3.84 5.14 .29 o
0 12 0 5.57 5.19 .26 o
1 12 0 38.13 38.51 .91 o
2 12 0 24.68 23.19 .75 o
3 12 0 119.93 128.06 1.76 o
4 12 0 3.30 2.55 .38 o
5 12 0 2.62 1.72 .34 o
6 12 0 18.83 17.17 .67 o
7 12 0 6.48 5.78 .42 o
8 12 0 21.70 19.77 .58 o
1 13 0 1.63 1.33 .23 o
2 13 0 23.19 23.73 .63 o
3 13 0 2.26 1.76 .28 o
4 13 0 8.79 7.89 .45 o
5 13 0 13.38 12.84 .53 o
6 13 0 42.44 38.93 .82 o
7 13 0 5.10 5.56 .34 o
-7 -13 1 3.30 3.19 .28 o
-6 -13 1 4.86 4.13 .33 o
-5 -13 1 2.20 1.60 .26 o
-4 -13 1 3.66 3.63 .34 o
-3 -13 1 .00 .17 .21 o
-2 -13 1 2.34 2.42 .29 o
-1 -13 1 8.98 8.79 .38 o
-8 -12 1 1.61 1.71 .24 o
-7 -12 1 6.19 4.71 .38 o
-6 -12 1 .45 .81 .26 o
-5 -12 1 19.24 18.17 .70 o
-4 -12 1 13.91 13.32 .61 o
-3 -12 1 91.41 95.19 1.52 o
-2 -12 1 38.60 44.55 1.05 o
-1 -12 1 97.10 96.87 1.42 o
0 -12 1 6.72 7.37 .29 o
1 -12 1 8.98 7.76 .36 o
-9 -11 1 1.33 1.77 .23 o
-8 -11 1 16.61 17.44 .62 o
-7 -11 1 .15 .28 .27 o
-6 -11 1 13.96 15.12 .68 o
-5 -11 1 29.05 29.02 .93 o
-4 -11 1 7.18 8.51 .56 o
-3 -11 1 5.65 6.99 .53 o
-2 -11 1 7.54 7.42 .56 o
-1 -11 1 50.41 56.24 1.23 o
0 -11 1 16.82 16.09 .49 o
1 -11 1 8.24 8.90 .48 o
2 -11 1 .02 .34 .19 o
-9 -10 1 4.65 3.61 .33 o
-8 -10 1 9.31 7.08 .47 o
-7 -10 1 9.13 8.60 .55 o
-6 -10 1 4.92 5.27 .48 o
-5 -10 1 178.51 181.63 2.27 o
-4 -10 1 .15 .53 .33 o
-3 -10 1 29.52 26.28 .89 o
-2 -10 1 14.74 14.15 .69 o
-1 -10 1 671.03 733.32 4.53 o
0 -10 1 7.09 7.87 .39 o
1 -10 1 1.50 1.50 .33 o
2 -10 1 9.57 11.83 .57 o
3 -10 1 .90 1.61 .26 o
-9 -9 1 .13 .09 .05 o
-8 -9 1 .48 .51 .28 o
-7 -9 1 1.70 1.72 .37 o
-6 -9 1 119.32 112.85 1.76 o
-5 -9 1 2.91 1.21 .34 o
-4 -9 1 99.49 110.44 1.68 o
-3 -9 1 3.43 4.80 .44 o
-2 -9 1 38.80 48.92 1.11 o
-1 -9 1 10.43 12.07 .62 o
0 -9 1 216.82 231.35 1.75 o
1 -9 1 400.08 446.73 3.50 o
2 -9 1 75.65 76.68 1.45 o
3 -9 1 30.13 36.84 .94 o
4 -9 1 21.17 20.69 .63 o
-10 -8 1 25.03 26.08 .67 o
-9 -8 1 12.64 13.24 .59 o
-8 -8 1 .70 .51 .30 o
-7 -8 1 .07 .30 .30 o
-6 -8 1 91.42 99.84 1.62 o
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-4 -8 1 138.26 133.95 1.72 o
-3 -8 1 25.93 21.45 .70 o
-2 -8 1 43.57 44.31 .99 o
-1 -8 1 8.21 8.57 .49 o
0 -8 1 121.51 137.54 2.12 o
1 -8 1 763.44 863.93 4.66 o
2 -8 1 34.23 40.73 1.08 o
3 -8 1 4.81 3.63 .41 o
4 -8 1 .52 .45 .28 o
5 -8 1 .21 .02 .01 o
-10 -7 1 2.35 2.38 .28 o
-9 -7 1 13.18 15.42 .64 o
-8 -7 1 93.16 86.96 1.57 o
-7 -7 1 46.34 55.51 1.27 o
-6 -7 1 114.22 123.41 1.73 o
-5 -7 1 .13 .01 .01 o
-4 -7 1 2.45 3.00 .32 o
-3 -7 1 91.05 100.53 1.32 o
-2 -7 1 4.33 12.18 .48 o
-1 -7 1 589.16 565.76 3.14 o
0 -7 1 261.21 272.83 5.35 o
1 -7 1 248.60 259.73 2.33 o
2 -7 1 80.92 88.27 1.48 o
3 -7 1 .99 .39 .30 o
4 -7 1 2.20 1.24 .33 o
5 -7 1 7.05 6.22 .45 o
6 -7 1 1.37 1.94 .26 o
-10 -6 1 .76 1.54 .25 o
-9 -6 1 28.22 22.40 .79 o
-8 -6 1 .01 .59 .31 o
-7 -6 1 6.72 7.53 .51 o
-6 -6 1 159.42 153.29 1.86 o
-5 -6 1 144.28 126.26 1.55 o
-4 -6 1 7.53 8.48 .41 o
-3 -6 1 491.99 444.61 2.50 o
-2 -6 1 70.92 55.00 .87 o
-1 -6 1 14.53 4.87 .31 o
0 -6 1 387.53 385.26 3.31 o
1 -6 1 5.40 9.69 .45 o
2 -6 1 28.51 22.54 .71 o
3 -6 1 40.90 48.19 1.09 o
4 -6 1 52.04 54.67 1.23 o
5 -6 1 67.67 53.67 1.23 o
6 -6 1 21.62 23.54 .75 o
7 -6 1 .54 .06 .03 o
-10 -5 1 17.77 16.93 .59 o
-9 -5 1 1.48 1.34 .33 o
-8 -5 1 14.17 13.72 .66 o
-7 -5 1 117.34 110.44 1.69 o
-6 -5 1 51.25 59.74 1.14 o
-5 -5 1 222.68 250.28 2.06 o
-4 -5 1 27.22 39.66 .75 o
-3 -5 1 24.99 58.98 .84 o
-2 -5 1 249.74 194.22 1.43 o
-1 -5 1 32.03 52.81 .75 o
0 -5 1 69.86 76.92 .66 o
1 -5 1 262.07 269.93 1.90 o
2 -5 1 54.77 71.02 1.09 o
3 -5 1 1.80 .62 .23 o
4 -5 1 3.40 10.43 .57 o
5 -5 1 90.90 117.71 1.82 o
6 -5 1 2.82 .12 .06 o
7 -5 1 21.49 28.26 .74 o
-10 -4 1 .45 .91 .24 o
-9 -4 1 22.49 23.94 .83 o
-8 -4 1 13.80 13.06 .66 o
-7 -4 1 25.67 31.16 .92 o
-6 -4 1 24.25 16.25 .60 o
-5 -4 1 184.90 165.83 1.63 o
-4 -4 1 3.54 1.79 .22 o
-3 -4 1 1100.57 1030.63 3.19 o
-2 -4 1 299.90 365.24 1.73 o
-1 -4 1 8.42 13.72 .34 o
0 -4 1 12.99 11.69 .37 o
1 -4 1 1445.83 1640.47 4.15 o
2 -4 1 14.96 15.66 .47 o
3 -4 1 1881.92 2213.64 6.19 o
4 -4 1 177.99 154.58 1.81 o
5 -4 1 441.83 559.60 3.76 o
6 -4 1 122.32 98.23 1.66 o
7 -4 1 .01 1.02 .29 o
8 -4 1 .36 .73 .20 o
-10 -3 1 6.30 5.68 .36 o
-9 -3 1 4.85 7.56 .50 o
-8 -3 1 .03 .15 .28 o
-7 -3 1 156.32 172.34 2.08 o
-6 -3 1 1.96 4.15 .34 o
-5 -3 1 3.72 1.30 .24 o
-4 -3 1 29.35 52.19 .78 o
-3 -3 1 9.56 18.45 .41 o
-2 -3 1 53.26 50.36 .58 o
-1 -3 1 477.36 469.38 1.63 o
0 -3 1 5616.28 6396.91 29.48 o
1 -3 1 873.26 955.76 2.70 o
2 -3 1 54.36 40.32 .64 o
3 -3 1 323.03 362.21 2.21 o
4 -3 1 111.03 86.60 1.26 o
5 -3 1 91.54 140.18 1.80 o
6 -3 1 32.12 42.49 1.09 o
7 -3 1 57.95 57.95 1.27 o
8 -3 1 8.27 8.01 .45 o
-10 -2 1 .55 .54 .19 o
-9 -2 1 1.97 3.13 .35 o
-8 -2 1 14.59 12.06 .63 o
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-6 -2 1 127.90 151.12 1.77 o
-5 -2 1 22.05 18.25 .55 o
-4 -2 1 12.26 12.28 .39 o
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-2 -2 1 375.87 398.29 1.48 o
-1 -2 1 67.23 120.91 .69 o
0 -2 1 7524.15 8590.94 23.69 o
1 -2 1 47.74 21.64 .35 o
2 -2 1 34.92 95.56 .86 o
3 -2 1 178.67 187.63 1.43 o
4 -2 1 312.29 304.84 2.15 o
5 -2 1 271.79 294.18 2.45 o
6 -2 1 12.51 14.29 .65 o
7 -2 1 12.32 12.56 .65 o
8 -2 1 .72 1.38 .32 o
9 -2 1 10.68 8.56 .40 o
-10 -1 1 5.77 5.58 .29 o
-9 -1 1 1.72 2.25 .32 o
-8 -1 1 .05 .49 .27 o
-7 -1 1 3.74 3.93 .41 o
-6 -1 1 26.21 30.01 .83 o
-5 -1 1 204.42 206.93 1.83 o
-4 -1 1 4.18 4.49 .25 o
-3 -1 1 1.37 1.58 .15 o
-2 -1 1 209.12 205.26 1.03 o
-1 -1 1 1936.32 1713.23 10.37 o
0 -1 1 4190.84 3826.65 10.40 o
1 -1 1 269.95 618.36 6.33 o
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3 -1 1 2068.96 2092.60 19.04 o
4 -1 1 .28 1.87 .22 o
5 -1 1 .82 1.82 .27 o
6 -1 1 51.23 57.15 1.16 o
7 -1 1 9.87 6.90 .51 o
8 -1 1 47.64 42.80 1.09 o
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-9 0 1 3.71 2.77 .30 o
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-7 0 1 10.47 12.09 .63 o
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-3 0 1 293.86 236.98 1.44 o
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4 0 1 164.51 177.39 1.41 o
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6 0 1 374.76 398.01 2.89 o
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-8 1 1 1.02 1.36 .29 o
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-6 1 1 .07 .15 .25 o
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0 1 1 2609.94 3650.98 18.53 o
1 1 1 14161.76 14011.37 35.83 o
2 1 1 1142.07 1534.84 11.31 o
3 1 1 1068.19 919.37 2.56 o
4 1 1 13.67 31.08 .57 o
5 1 1 29.34 33.80 .71 o
6 1 1 84.66 98.88 1.41 o
7 1 1 1.47 1.12 .32 o
8 1 1 4.28 5.23 .48 o
9 1 1 9.94 9.22 .51 o
10 1 1 1.61 .61 .21 o
-9 2 1 9.58 8.68 .34 o
-8 2 1 18.38 16.62 .64 o
-7 2 1 3.61 2.92 .39 o
-6 2 1 85.55 79.95 1.45 o
-5 2 1 130.80 164.48 1.89 o
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-3 2 1 3753.16 4318.92 32.53 o
-2 2 1 1216.94 1613.58 3.80 o
-1 2 1 12077.34 14249.29 48.15 o
0 2 1 209.30 198.32 2.36 o
1 2 1 18.54 15.37 .25 o
2 2 1 10063.73 13110.35 41.28 o
3 2 1 .15 1.29 .14 o
4 2 1 205.65 276.03 1.65 o
5 2 1 1128.34 1235.26 4.18 o
6 2 1 146.25 145.70 1.66 o
7 2 1 67.10 78.35 1.38 o
8 2 1 1.27 .70 .30 o
9 2 1 .52 .02 .01 o
10 2 1 .57 .02 .01 o
-8 3 1 .02 .13 .20 o
-7 3 1 2.49 2.94 .35 o
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2 3 1 4128.56 4766.90 24.87 o
3 3 1 1422.39 1517.51 3.47 o
4 3 1 601.11 670.78 2.63 o
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