#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/43/2204367.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_2204367_Fobs
loop_
_publ_author_name
'S\"anger, Inge'
'Lerner, Hans-Wolfram'
'Bolte, Michael'
_publ_section_title
;
 Redetermination of <i>trans</i>-2,5,7,10-tetraazabicyclo[4.4.0]decane
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1847
_journal_page_last               o1848
_journal_volume                  60
_journal_year                    2004
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 108.784
_cell_angle_gamma                90.000
_cell_length_a                   5.2830
_cell_length_b                   15.9370
_cell_length_c                   4.6205
_exptl_crystal_F_000             156.00
_reflns_d_resolution_high        0.7618
_[local]_cod_data_source_file    lh6274Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' wa368 in C2/m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            70.38
_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 1722.87 1884.12 89.10 o
4 0 0 121.51 126.83 7.53 o
6 0 0 52.75 52.14 9.30 o
1 1 0 1677.66 1532.33 93.66 o
3 1 0 872.96 856.55 26.03 o
5 1 0 31.09 36.04 1.65 o
2 2 0 220.77 228.57 8.63 o
4 2 0 0.01 0.26 0.67 o
6 2 0 5.89 5.21 0.94 o
1 3 0 80.94 74.86 8.29 o
3 3 0 13.12 12.51 0.63 o
5 3 0 5.01 4.78 0.62 o
0 4 0 640.32 618.42 11.58 o
2 4 0 54.28 57.72 6.80 o
4 4 0 2.11 2.50 0.69 o
6 4 0 1.11 1.39 0.61 o
1 5 0 4.18 3.61 1.10 o
3 5 0 4.03 4.21 0.79 o
5 5 0 37.02 34.24 2.25 o
0 6 0 41.40 40.87 2.31 o
2 6 0 57.96 66.54 7.45 o
4 6 0 137.76 130.47 7.56 o
6 6 0 2.21 2.83 0.68 o
1 7 0 57.75 68.45 5.52 o
3 7 0 4.28 3.60 0.63 o
5 7 0 81.08 82.14 9.22 o
0 8 0 72.61 82.40 1.47 o
2 8 0 66.58 80.32 9.48 o
4 8 0 44.35 40.20 6.99 o
6 8 0 0.53 0.79 0.64 o
1 9 0 16.03 14.53 0.87 o
3 9 0 19.89 20.84 1.54 o
5 9 0 5.70 5.64 0.60 o
0 10 0 56.17 58.08 4.04 o
2 10 0 1.92 1.08 0.74 o
4 10 0 5.77 5.66 0.68 o
1 11 0 4.32 2.81 0.77 o
3 11 0 10.66 9.92 1.37 o
5 11 0 4.28 4.34 0.63 o
0 12 0 483.38 557.11 62.17 o
2 12 0 76.31 80.89 5.19 o
4 12 0 12.12 12.88 1.16 o
1 13 0 152.07 132.17 13.83 o
3 13 0 227.92 227.27 16.83 o
5 13 0 8.09 10.58 1.12 o
0 14 0 566.35 654.59 81.83 o
2 14 0 91.47 86.76 11.39 o
4 14 0 21.42 24.25 2.40 o
1 15 0 20.82 20.90 2.35 o
3 15 0 47.46 55.16 5.24 o
0 16 0 0.55 0.42 0.89 o
2 16 0 3.09 3.90 0.72 o
4 16 0 2.57 2.94 0.71 o
1 17 0 4.48 4.42 0.71 o
3 17 0 5.58 5.67 0.64 o
0 18 0 4.66 6.74 1.07 o
2 18 0 3.99 4.59 0.74 o
1 19 0 3.68 3.95 0.69 o
0 20 0 4.94 5.10 0.99 o
-6 0 1 17.24 19.23 3.37 o
-4 0 1 784.62 762.29 38.49 o
-2 0 1 1690.04 1672.88 131.86 o
0 0 1 1188.09 1337.67 27.31 o
2 0 1 1524.64 1540.31 161.05 o
4 0 1 26.51 35.67 6.86 o
6 0 1 1.63 2.55 0.90 o
-5 1 1 105.05 97.19 8.76 o
-3 1 1 123.32 106.17 5.30 o
-1 1 1 4953.28 4806.09 380.83 o
1 1 1 1425.69 1520.07 17.19 o
3 1 1 8.75 7.97 0.72 o
5 1 1 3.66 4.97 0.74 o
-6 2 1 7.69 8.54 0.78 o
-4 2 1 78.14 83.12 5.00 o
-2 2 1 177.34 189.34 13.02 o
0 2 1 24.45 29.24 1.36 o
2 2 1 49.85 51.91 3.00 o
4 2 1 21.13 23.13 2.52 o
6 2 1 2.90 2.71 0.61 o
-5 3 1 4.33 3.82 0.63 o
-3 3 1 0.39 0.68 0.64 o
-1 3 1 133.61 124.50 10.42 o
1 3 1 4.42 3.50 1.35 o
3 3 1 38.58 40.14 3.19 o
5 3 1 1.07 1.40 0.63 o
-6 4 1 0.89 0.88 0.50 o
-4 4 1 27.84 29.89 2.48 o
-2 4 1 71.01 68.18 7.22 o
0 4 1 10.68 11.32 1.28 o
2 4 1 38.49 31.89 3.20 o
4 4 1 2.77 2.80 0.64 o
-5 5 1 1.46 1.24 0.51 o
-3 5 1 0.00 -0.27 0.66 o
-1 5 1 8.63 5.73 1.05 o
1 5 1 344.32 311.98 21.18 o
3 5 1 161.23 158.16 7.97 o
5 5 1 5.57 5.22 0.70 o
-6 6 1 14.09 15.30 2.10 o
-4 6 1 1.86 1.24 0.53 o
-2 6 1 94.43 92.22 7.76 o
0 6 1 1643.48 1925.73 95.22 o
2 6 1 137.00 113.12 13.29 o
4 6 1 130.58 119.39 5.28 o
-5 7 1 18.09 20.54 2.39 o
-3 7 1 8.12 6.85 0.83 o
-1 7 1 17.02 16.62 1.32 o
1 7 1 616.06 625.83 28.73 o
3 7 1 503.83 491.49 52.51 o
5 7 1 21.41 27.81 3.03 o
-6 8 1 6.67 5.97 0.97 o
-4 8 1 2.31 1.70 0.60 o
-2 8 1 94.47 98.27 11.54 o
0 8 1 412.69 574.48 28.05 o
2 8 1 13.15 12.37 0.97 o
4 8 1 62.57 61.33 3.63 o
-5 9 1 2.48 2.22 0.63 o
-3 9 1 0.94 0.90 0.67 o
-1 9 1 75.82 72.27 5.37 o
1 9 1 79.54 69.35 8.26 o
3 9 1 10.83 11.47 0.89 o
5 9 1 1.25 1.51 0.67 o
-6 10 1 0.01 0.46 1.07 o
-4 10 1 6.95 7.98 1.00 o
-2 10 1 3.31 3.10 0.81 o
0 10 1 26.89 32.21 2.10 o
2 10 1 11.23 9.71 1.15 o
4 10 1 1.63 1.69 0.70 o
-5 11 1 1.47 1.34 0.70 o
-3 11 1 0.55 0.77 0.69 o
-1 11 1 19.00 20.01 1.68 o
1 11 1 34.70 31.22 2.67 o
3 11 1 7.33 7.92 0.95 o
5 11 1 0.11 -0.11 0.57 o
-4 12 1 92.58 100.28 11.16 o
-2 12 1 88.81 86.31 6.93 o
0 12 1 18.88 18.46 1.20 o
2 12 1 78.78 64.45 3.61 o
4 12 1 4.01 3.54 0.62 o
-5 13 1 49.06 52.59 5.91 o
-3 13 1 32.76 34.24 4.00 o
-1 13 1 461.37 438.87 40.83 o
1 13 1 115.94 92.79 7.96 o
3 13 1 15.10 14.98 1.11 o
-4 14 1 136.17 150.91 20.20 o
-2 14 1 114.28 112.48 10.57 o
0 14 1 32.11 36.12 1.98 o
2 14 1 117.24 103.36 9.76 o
4 14 1 4.61 4.51 0.70 o
-3 15 1 7.87 7.57 0.64 o
-1 15 1 79.86 70.37 5.89 o
1 15 1 48.13 43.51 3.30 o
3 15 1 0.60 1.36 0.63 o
-4 16 1 0.40 0.87 0.80 o
-2 16 1 0.96 1.13 0.67 o
0 16 1 8.87 10.38 0.72 o
2 16 1 0.45 0.59 0.72 o
-3 17 1 0.59 1.12 0.78 o
-1 17 1 11.04 10.83 1.33 o
1 17 1 0.97 0.98 0.75 o
3 17 1 2.12 2.39 0.64 o
-2 18 1 4.06 3.48 0.67 o
0 18 1 4.87 6.38 0.70 o
2 18 1 0.16 0.28 0.70 o
-1 19 1 3.23 3.15 0.73 o
1 19 1 19.47 21.21 1.50 o
0 20 1 47.12 59.12 2.55 o
-6 0 2 105.07 115.59 11.19 o
-4 0 2 11.36 10.07 0.89 o
-2 0 2 990.87 1091.12 182.12 o
0 0 2 230.61 257.98 17.11 o
2 0 2 18.10 18.14 3.05 o
4 0 2 8.36 3.97 0.94 o
-5 1 2 187.48 207.19 16.59 o
-3 1 2 413.82 485.87 35.32 o
-1 1 2 9.03 9.92 1.12 o
1 1 2 29.62 29.94 1.15 o
3 1 2 1.81 0.27 0.67 o
5 1 2 0.24 0.00 0.65 o
-6 2 2 13.14 12.83 1.19 o
-4 2 2 0.17 0.04 0.61 o
-2 2 2 31.72 40.52 3.97 o
0 2 2 81.53 86.77 3.04 o
2 2 2 43.59 37.77 3.37 o
4 2 2 10.31 9.65 0.71 o
-5 3 2 2.39 2.02 0.53 o
-3 3 2 1.55 1.65 0.65 o
-1 3 2 119.28 118.80 14.46 o
1 3 2 67.82 61.80 3.43 o
3 3 2 4.22 3.62 0.72 o
5 3 2 4.50 4.82 0.66 o
-6 4 2 3.98 4.42 0.53 o
-4 4 2 0.13 0.38 0.64 o
-2 4 2 28.10 26.77 2.06 o
0 4 2 17.96 19.79 1.09 o
2 4 2 1.51 0.28 0.95 o
4 4 2 1.75 1.33 0.68 o
-5 5 2 0.23 0.54 0.54 o
-3 5 2 43.90 51.00 5.85 o
-1 5 2 474.05 512.12 55.44 o
1 5 2 112.86 92.49 10.51 o
3 5 2 35.13 34.09 1.87 o
5 5 2 37.54 36.71 5.72 o
-6 6 2 0.12 0.06 0.49 o
-4 6 2 86.27 85.34 9.22 o
-2 6 2 112.07 123.65 11.75 o
0 6 2 520.57 681.34 36.76 o
2 6 2 875.75 762.32 83.50 o
4 6 2 60.24 63.22 6.03 o
-5 7 2 16.25 16.74 1.67 o
-3 7 2 71.15 75.62 7.61 o
-1 7 2 1335.41 1393.48 93.03 o
1 7 2 318.68 272.49 25.44 o
3 7 2 126.79 108.75 11.02 o
5 7 2 117.46 130.77 16.30 o
-6 8 2 2.22 1.40 0.59 o
-4 8 2 43.61 40.64 5.19 o
-2 8 2 15.48 17.54 1.41 o
0 8 2 244.39 304.33 16.19 o
2 8 2 356.24 334.59 30.18 o
4 8 2 35.52 38.67 4.69 o
-5 9 2 4.01 4.73 0.58 o
-3 9 2 31.09 34.16 3.61 o
-1 9 2 34.50 34.19 1.47 o
1 9 2 3.98 4.14 0.92 o
3 9 2 1.40 0.71 0.72 o
-6 10 2 0.97 1.61 0.64 o
-4 10 2 1.54 0.84 0.60 o
-2 10 2 13.63 13.06 1.88 o
0 10 2 3.20 4.53 0.76 o
2 10 2 15.37 14.21 1.76 o
4 10 2 0.03 -0.21 0.60 o
-5 11 2 3.21 2.68 0.56 o
-3 11 2 12.98 12.61 1.24 o
-1 11 2 23.52 20.75 2.40 o
1 11 2 3.75 3.36 0.85 o
3 11 2 1.63 2.03 0.73 o
-4 12 2 0.72 0.95 0.64 o
-2 12 2 55.96 55.05 4.61 o
0 12 2 14.81 12.54 0.82 o
2 12 2 0.00 0.56 0.65 o
4 12 2 4.75 5.70 0.75 o
-5 13 2 84.06 99.51 9.67 o
-3 13 2 86.75 97.41 7.60 o
-1 13 2 6.19 6.25 0.78 o
1 13 2 17.74 11.57 0.98 o
3 13 2 5.89 8.87 1.10 o
-4 14 2 3.80 4.50 0.66 o
-2 14 2 93.58 98.86 8.17 o
0 14 2 19.12 11.80 0.80 o
2 14 2 2.35 1.84 0.66 o
-3 15 2 21.96 24.00 1.76 o
-1 15 2 4.45 3.63 0.83 o
1 15 2 0.09 0.44 0.68 o
3 15 2 0.14 -0.07 0.64 o
-4 16 2 0.64 0.79 0.63 o
-2 16 2 1.08 0.71 0.70 o
0 16 2 5.00 5.00 0.68 o
2 16 2 12.97 13.72 1.18 o
-3 17 2 1.41 1.15 0.65 o
-1 17 2 2.34 1.71 0.73 o
1 17 2 3.15 2.38 0.65 o
-2 18 2 0.02 0.50 0.69 o
0 18 2 9.21 9.10 0.75 o
-1 19 2 58.03 57.32 5.49 o
-6 0 3 51.42 71.24 7.69 o
-4 0 3 88.25 110.23 12.89 o
-2 0 3 1.30 0.56 0.93 o
0 0 3 62.90 64.33 5.40 o
2 0 3 210.53 188.22 9.72 o
4 0 3 18.25 17.97 3.85 o
-5 1 3 0.01 0.20 0.51 o
-3 1 3 43.99 46.84 3.40 o
-1 1 3 2.37 1.86 0.73 o
1 1 3 3.42 2.60 0.91 o
3 1 3 61.03 62.15 3.34 o
-6 2 3 2.81 4.01 0.53 o
-4 2 3 12.22 15.85 1.86 o
-2 2 3 35.80 40.96 2.17 o
0 2 3 72.73 78.81 2.55 o
2 2 3 19.18 16.61 0.79 o
4 2 3 0.03 0.10 0.58 o
-5 3 3 3.18 3.09 0.52 o
-3 3 3 20.45 17.52 1.26 o
-1 3 3 0.68 1.44 0.82 o
1 3 3 36.28 33.45 1.61 o
3 3 3 4.18 4.33 0.71 o
-6 4 3 0.38 0.88 0.44 o
-4 4 3 6.88 8.00 0.64 o
-2 4 3 3.39 3.16 0.64 o
0 4 3 5.06 5.09 0.79 o
2 4 3 5.11 4.34 0.86 o
4 4 3 0.00 -0.09 0.58 o
-5 5 3 42.83 42.37 3.82 o
-3 5 3 50.91 46.32 2.85 o
-1 5 3 15.87 19.09 1.80 o
1 5 3 146.93 137.34 13.25 o
3 5 3 34.22 34.17 4.23 o
-6 6 3 23.16 22.29 2.63 o
-4 6 3 24.86 23.73 2.31 o
-2 6 3 603.07 627.68 74.53 o
0 6 3 293.93 358.48 32.49 o
2 6 3 41.19 40.67 3.46 o
4 6 3 67.47 71.79 9.52 o
-5 7 3 129.39 121.89 14.96 o
-3 7 3 185.88 181.70 23.12 o
-1 7 3 89.84 89.48 2.94 o
1 7 3 529.56 531.00 48.33 o
3 7 3 70.02 56.76 6.84 o
-6 8 3 7.30 6.65 0.81 o
-4 8 3 24.22 22.32 3.09 o
-2 8 3 283.39 253.19 20.15 o
0 8 3 142.69 161.07 12.78 o
2 8 3 8.44 8.25 1.20 o
-5 9 3 6.97 6.63 0.96 o
-3 9 3 0.73 1.27 0.63 o
-1 9 3 0.92 0.75 0.76 o
1 9 3 8.50 7.24 0.76 o
3 9 3 11.60 11.00 1.14 o
-4 10 3 0.32 0.69 0.58 o
-2 10 3 9.15 8.46 1.20 o
0 10 3 1.97 2.08 0.77 o
2 10 3 6.85 5.59 0.62 o
-5 11 3 1.88 2.30 0.63 o
-3 11 3 1.13 2.11 0.72 o
-1 11 3 1.14 0.77 0.82 o
1 11 3 11.82 10.40 1.31 o
3 11 3 8.74 8.27 1.07 o
-4 12 3 11.96 13.62 1.63 o
-2 12 3 0.35 0.66 0.74 o
0 12 3 11.27 12.44 0.82 o
2 12 3 32.40 25.95 2.76 o
-5 13 3 0.70 0.59 0.67 o
-3 13 3 22.46 19.40 2.04 o
-1 13 3 4.46 5.26 0.72 o
1 13 3 12.07 12.28 1.20 o
-4 14 3 12.06 13.69 1.48 o
-2 14 3 0.67 0.74 0.80 o
0 14 3 4.63 7.70 1.17 o
2 14 3 41.82 49.86 6.09 o
-3 15 3 0.21 0.18 0.74 o
-1 15 3 0.00 0.54 0.80 o
1 15 3 0.85 0.83 0.92 o
-2 16 3 8.95 8.45 0.81 o
0 16 3 6.93 8.13 0.87 o
-3 17 3 1.42 1.00 0.71 o
-1 17 3 0.00 0.45 0.68 o
-6 0 4 0.83 1.17 0.72 o
-4 0 4 0.07 0.15 0.64 o
-2 0 4 101.82 106.48 14.32 o
0 0 4 72.21 91.22 6.46 o
2 0 4 83.65 82.83 1.26 o
-5 1 4 0.35 0.10 0.66 o
-3 1 4 4.74 4.92 0.69 o
-1 1 4 51.25 51.26 3.36 o
1 1 4 223.25 236.51 3.54 o
3 1 4 32.31 31.95 3.46 o
-6 2 4 0.69 0.67 0.52 o
-4 2 4 7.66 6.60 0.62 o
-2 2 4 18.80 18.34 1.93 o
0 2 4 0.67 0.03 0.66 o
2 2 4 20.97 22.21 0.92 o
-5 3 4 0.12 0.38 0.61 o
-3 3 4 10.37 11.41 0.69 o
-1 3 4 10.20 8.89 1.29 o
1 3 4 0.58 0.30 0.60 o
3 3 4 0.83 0.95 0.75 o
-6 4 4 1.11 1.51 0.61 o
-4 4 4 0.38 0.35 0.65 o
-2 4 4 1.81 1.19 0.71 o
0 4 4 1.26 0.77 0.71 o
2 4 4 3.25 2.43 0.64 o
-5 5 4 1.66 1.83 0.63 o
-3 5 4 73.71 73.02 7.03 o
-1 5 4 64.11 64.27 4.42 o
1 5 4 2.23 2.46 0.68 o
3 5 4 0.55 0.78 0.62 o
-6 6 4 51.51 46.43 1.72 o
-4 6 4 108.18 115.34 11.65 o
-2 6 4 4.75 5.15 0.71 o
0 6 4 120.53 159.85 11.64 o
2 6 4 16.68 18.25 1.51 o
-5 7 4 5.03 3.86 0.54 o
-3 7 4 256.50 228.20 32.15 o
-1 7 4 154.00 165.65 9.88 o
1 7 4 4.52 4.40 0.72 o
-4 8 4 47.57 47.59 6.73 o
-2 8 4 1.17 0.89 0.65 o
0 8 4 48.16 61.45 4.65 o
2 8 4 14.37 16.09 2.00 o
-5 9 4 0.67 0.37 0.57 o
-3 9 4 6.18 5.75 0.88 o
-1 9 4 11.75 9.16 1.35 o
1 9 4 10.04 10.57 1.50 o
-4 10 4 1.77 1.34 0.69 o
-2 10 4 1.56 1.54 0.64 o
0 10 4 8.44 9.12 0.69 o
2 10 4 0.00 -0.06 0.75 o
-5 11 4 0.00 -0.68 1.12 o
-3 11 4 3.08 3.42 0.66 o
-1 11 4 10.32 9.02 0.83 o
1 11 4 4.90 5.55 0.82 o
-4 12 4 0.24 0.47 0.63 o
-2 12 4 18.08 16.10 1.55 o
0 12 4 7.84 11.03 1.41 o
-3 13 4 8.85 7.75 0.77 o
-1 13 4 11.54 15.26 1.97 o
1 13 4 108.04 115.68 10.62 o
-2 14 4 25.66 26.39 2.23 o
0 14 4 18.22 18.94 1.04 o
-1 15 4 9.09 8.71 0.86 o
-4 0 5 33.61 29.37 8.26 o
-2 0 5 23.70 22.34 3.42 o
0 0 5 241.78 312.35 77.36 o
-5 1 5 3.60 2.48 0.64 o
-3 1 5 98.32 85.92 9.71 o
-1 1 5 68.22 60.14 11.09 o
1 1 5 16.59 18.47 0.83 o
-4 2 5 0.90 0.15 0.57 o
-2 2 5 12.15 13.44 1.02 o
0 2 5 35.57 52.56 2.54 o
-5 3 5 1.96 2.15 0.65 o
-3 3 5 0.15 0.68 0.66 o
-1 3 5 1.23 1.15 0.76 o
1 3 5 0.01 0.46 0.65 o
-4 4 5 0.08 0.54 0.69 o
-2 4 5 0.70 1.19 0.64 o
0 4 5 7.57 10.32 0.88 o
-5 5 5 11.27 11.35 1.17 o
-3 5 5 0.97 1.02 0.70 o
-1 5 5 0.80 1.22 0.69 o
1 5 5 0.02 0.58 0.73 o
-4 6 5 43.18 34.13 3.74 o
-2 6 5 28.74 24.15 2.70 o
0 6 5 0.60 0.81 0.77 o
-3 7 5 0.46 0.99 0.78 o
-1 7 5 19.76 19.93 2.61 o
1 7 5 0.70 0.28 0.80 o
-4 8 5 16.91 14.35 2.33 o
-2 8 5 15.33 10.93 0.96 o
0 8 5 0.52 1.29 0.77 o
-3 9 5 2.62 2.47 0.69 o
-1 9 5 1.64 1.90 0.77 o
-2 10 5 0.53 -0.04 0.68 o
0 10 5 2.37 2.25 1.02 o
-3 11 5 3.84 3.59 1.58 o
-1 11 5 0.26 -0.17 1.12 o
-2 0 6 72.85 90.19 17.83 o
-3 1 6 3.16 2.81 1.15 o
-2 2 6 10.57 10.10 0.84 o