#------------------------------------------------------------------------------
#$Date: 2016-04-03 00:22:30 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181012 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/92/2209269.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_2209269_Fobs
loop_
_publ_author_name
'Wang, Dan-Hua'
'Pan, Yuan-Jiang'
'Hu, Xiu-Rong'
_publ_section_title
;
 (2<i>R,6{\?it S)-</i>}6-Amino-2-(2-thienyl)-1,4-thiazepan-5-one
;
_journal_coeditor_code           OB2015
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2337
_journal_page_last               o2338
_journal_volume                  62
_journal_year                    2006
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cod_data_source_file            ob2015Isup2.hkl
_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 67039.57 6.76 59044.45 o
4 0 0 15316.54 2.99 13666.74 o
6 0 0 109594.10 20.43 105828.97 o
8 0 0 3328.14 13.84 2328.19 o
1 1 0 30916.19 4.41 32124.70 o
2 1 0 47654.89 4.58 51656.61 o
3 1 0 5919.76 7.56 5900.45 o
4 1 0 18523.21 3.28 16000.70 o
5 1 0 88203.06 13.25 91978.30 o
6 1 0 23070.57 6.00 21879.21 o
7 1 0 176.89 74.65 11.33 o
8 1 0 2215.58 17.22 1723.79 o
0 2 0 95233.96 46.79 102340.53 o
1 2 0 66424.75 5.48 58155.46 o
2 2 0 69042.82 7.67 57566.55 o
3 2 0 399322.89 81.18 385949.18 o
4 2 0 23568.39 3.65 24042.67 o
5 2 0 5695.72 7.34 6185.92 o
6 2 0 967.21 17.47 1153.94 o
7 2 0 1085.04 24.40 1311.45 o
8 2 0 2168.76 16.40 1167.84 o
1 3 0 12108.80 1.37 11604.42 o
2 3 0 540254.40 119.68 542763.35 o
3 3 0 8624.84 2.13 8846.21 o
4 3 0 9308.39 3.57 9490.79 o
5 3 0 41221.18 6.66 41541.91 o
6 3 0 30404.90 12.39 30003.43 o
7 3 0 659.46 45.16 875.17 o
0 4 0 446558.06 88.92 465466.12 o
1 4 0 120950.93 13.32 99231.63 o
2 4 0 4837.20 1.99 5055.46 o
3 4 0 113838.76 13.62 107963.51 o
4 4 0 7148.70 2.16 6428.96 o
5 4 0 2648.13 5.11 2857.31 o
6 4 0 1736.39 7.29 1582.80 o
7 4 0 3702.72 10.24 3464.55 o
1 5 0 14385.60 1.85 11061.47 o
2 5 0 199.94 17.47 375.67 o
3 5 0 21954.35 2.37 22640.16 o
4 5 0 4130.63 1.69 4532.98 o
5 5 0 28176.98 4.62 29335.73 o
6 5 0 108.78 30.14 128.22 o
7 5 0 1179.24 11.76 911.76 o
0 6 0 331211.76 63.20 315248.04 o
1 6 0 10450.97 2.04 8298.48 o
2 6 0 16337.95 2.37 15311.48 o
3 6 0 25924.22 4.41 27343.97 o
4 6 0 1519.44 7.51 993.60 o
5 6 0 25281.00 4.93 26773.45 o
6 6 0 5160.99 4.88 5099.08 o
7 6 0 2594.88 10.76 2956.31 o
1 7 0 2338.69 3.84 2163.84 o
2 7 0 65946.24 8.24 63848.04 o
3 7 0 220.52 15.60 589.45 o
4 7 0 959.76 5.90 1105.94 o
5 7 0 1662.19 5.95 2079.27 o
6 7 0 4856.70 4.93 4342.71 o
0 8 0 31723.17 4.24 29161.27 o
1 8 0 22632.19 3.35 24936.61 o
2 8 0 1045.88 4.80 1188.86 o
3 8 0 69865.06 10.11 73243.66 o
4 8 0 1665.46 5.86 1774.99 o
5 8 0 12.39 746.93 1.76 o
6 8 0 -90.25 382.98 2.34 o
1 9 0 11312.45 3.31 12182.88 o
2 9 0 2903.05 3.13 3310.20 o
3 9 0 10068.12 4.16 9610.42 o
4 9 0 437.23 31.92 416.25 o
5 9 0 34625.77 15.76 35002.11 o
0 10 0 57768.12 8.70 57224.40 o
1 10 0 14539.54 4.16 12960.56 o
2 10 0 932.08 8.53 747.42 o
3 10 0 16007.31 4.28 16207.82 o
4 10 0 -28.20 475.68 36.22 o
5 10 0 430.15 64.80 367.80 o
1 11 0 1942.16 9.24 2144.90 o
2 11 0 19802.12 5.34 19760.32 o
3 11 0 495.95 33.29 428.83 o
4 11 0 548.50 59.44 340.92 o
0 12 0 286.62 30.03 106.15 o
1 12 0 2593.86 6.15 2298.75 o
2 12 0 2651.22 13.54 2488.36 o
1 0 1 232352.92 33.18 247413.24 o
2 0 1 238837.46 35.40 241863.21 o
3 0 1 15156.07 2.34 14147.92 o
4 0 1 19816.19 3.76 19588.62 o
5 0 1 8328.39 4.16 8205.81 o
6 0 1 6725.64 8.07 7220.80 o
7 0 1 3155.07 29.05 2912.10 o
8 0 1 3219.43 34.22 3012.04 o
-8 1 1 2799.47 40.45 2308.54 o
-7 1 1 6837.64 11.90 6743.53 o
-6 1 1 235.32 66.10 243.60 o
-5 1 1 116.86 62.25 3.01 o
-4 1 1 24922.94 4.41 27750.31 o
-3 1 1 9440.07 2.43 11082.94 o
-2 1 1 125549.75 15.52 115186.38 o
-1 1 1 737022.25 184.96 757347.90 o
1 1 1 734808.98 183.60 762683.83 o
2 1 1 123481.96 14.29 115394.21 o
3 1 1 8951.05 2.56 10741.95 o
4 1 1 24570.56 4.24 27988.73 o
5 1 1 154.75 62.09 16.65 o
6 1 1 384.16 35.64 318.69 o
7 1 1 7819.86 10.05 6946.08 o
8 1 1 2510.01 16.81 2338.04 o
-8 2 1 516.65 59.44 522.15 o
-7 2 1 1733.89 28.73 1582.80 o
-6 2 1 20756.16 5.71 21728.57 o
-5 2 1 26617.92 5.11 28125.43 o
-4 2 1 37446.12 5.86 38321.76 o
-3 2 1 40795.92 4.67 38321.76 o
-2 2 1 41294.30 3.88 46417.67 o
-1 2 1 57379.41 4.97 57419.79 o
0 2 1 75240.49 6.81 76312.00 o
1 2 1 61102.90 5.20 60340.44 o
2 2 1 40020.00 3.92 45891.70 o
3 2 1 42230.25 5.34 39165.08 o
4 2 1 37546.81 6.60 38641.94 o
5 2 1 27261.31 6.05 27920.51 o
6 2 1 21954.35 6.20 21788.76 o
7 2 1 1384.58 27.14 1558.54 o
8 2 1 603.68 40.32 531.51 o
-7 3 1 5283.84 6.50 4797.72 o
-6 3 1 3703.94 5.66 3216.96 o
-5 3 1 14416.80 4.71 14686.84 o
-4 3 1 42654.64 6.40 43137.11 o
-3 3 1 110622.76 14.14 100133.44 o
-2 3 1 14745.24 1.59 13476.59 o
-1 3 1 165047.19 20.07 159662.41 o
0 3 1 229316.48 33.18 229483.63 o
1 3 1 164876.60 20.61 160969.44 o
2 3 1 14211.02 2.28 13858.21 o
3 3 1 109395.56 13.91 98910.54 o
4 3 1 44880.42 6.40 44374.72 o
5 3 1 13902.77 3.96 14440.63 o
6 3 1 3108.06 6.45 3068.28 o
7 3 1 5604.02 7.56 4783.60 o
-7 4 1 176.62 53.44 246.80 o
-6 4 1 1567.37 11.16 1550.49 o
-5 4 1 23140.49 4.49 23758.80 o
-4 4 1 17779.56 2.82 17343.95 o
-3 4 1 6575.59 2.19 5591.18 o
-2 4 1 140422.57 17.06 132404.20 o
-1 4 1 365371.89 65.61 344057.66 o
0 4 1 3925.02 1.96 3428.62 o
1 4 1 360672.31 66.75 342145.57 o
2 4 1 143239.54 17.56 134042.48 o
3 4 1 6467.38 1.72 5439.66 o
4 4 1 17294.88 2.28 17263.44 o
5 4 1 22991.66 5.34 23727.36 o
6 4 1 1516.32 7.95 1463.38 o
7 4 1 121.88 106.30 221.82 o
-7 5 1 97.42 116.64 61.70 o
-6 5 1 7630.02 3.88 8022.04 o
-5 5 1 2753.10 4.04 2632.88 o
-4 5 1 78803.72 10.56 83342.86 o
-3 5 1 18947.52 2.10 20806.28 o
-2 5 1 12192.58 2.13 12182.88 o
-1 5 1 17744.90 2.50 17532.54 o
0 5 1 3740.55 1.80 3821.56 o
1 5 1 18092.94 2.19 17885.49 o
2 5 1 12409.96 1.74 12182.88 o
3 5 1 19121.36 4.20 20865.18 o
4 5 1 78002.90 10.96 83283.97 o
5 5 1 3021.70 5.48 2749.30 o
6 5 1 8159.51 6.45 8205.81 o
7 5 1 -52.85 243.67 73.43 o
-7 6 1 2312.65 12.18 2397.61 o
-6 6 1 3149.45 5.02 3125.05 o
-5 6 1 8172.16 2.07 7607.25 o
-4 6 1 23445.73 3.80 23010.05 o
-3 6 1 3495.17 1.85 3263.41 o
-2 6 1 82386.22 9.61 84051.16 o
-1 6 1 105865.64 13.40 105629.95 o
0 6 1 83821.83 10.24 79156.04 o
1 6 1 107040.21 13.25 106493.73 o
2 6 1 81675.92 9.06 83873.80 o
3 6 1 3699.07 3.80 3464.55 o
4 6 1 23645.21 4.45 22886.42 o
5 6 1 8524.83 4.67 7607.25 o
6 6 1 3390.73 5.06 3079.59 o
7 6 1 2544.19 24.30 2447.82 o
-6 7 1 2432.46 8.64 2069.98 o
-5 7 1 4514.50 4.84 4657.45 o
-4 7 1 5849.19 3.80 5837.93 o
-3 7 1 30828.34 4.88 31072.99 o
-2 7 1 17742.24 3.28 18937.36 o
-1 7 1 58510.77 8.12 59990.14 o
0 7 1 94777.78 13.84 99488.87 o
1 7 1 58438.23 6.97 59790.42 o
2 7 1 17712.95 2.76 19021.68 o
3 7 1 30196.01 5.15 30038.78 o
4 7 1 6236.26 3.69 5884.79 o
5 7 1 4390.39 3.53 4643.53 o
6 7 1 2269.57 5.52 2042.22 o
-6 8 1 3798.26 17.06 3910.36 o
-5 8 1 9231.37 7.18 8981.05 o
-4 8 1 12746.41 3.46 12477.39 o
-3 8 1 9484.81 3.35 9490.79 o
-2 8 1 42139.88 5.71 46461.64 o
-1 8 1 32598.30 5.66 32234.50 o
0 8 1 5166.73 2.82 4727.32 o
1 8 1 32418.00 5.11 32307.80 o
2 8 1 41326.82 5.15 45021.73 o
3 8 1 9482.86 2.82 9710.68 o
4 8 1 12984.60 3.65 12821.58 o
5 8 1 8708.62 3.42 8981.05 o
6 8 1 3751.56 17.31 3948.73 o
-5 9 1 8665.75 11.83 8504.18 o
-4 9 1 29939.38 8.12 31001.10 o
-3 9 1 1311.89 7.29 1160.88 o
-2 9 1 3025.00 4.49 3345.50 o
-1 9 1 9498.45 3.84 10240.45 o
0 9 1 -55.50 82.81 3.01 o
1 9 1 9407.06 3.46 10364.70 o
2 9 1 3358.20 3.69 3416.68 o
3 9 1 1363.09 6.76 1282.06 o
4 9 1 30192.54 5.71 31325.25 o
5 9 1 9319.97 17.89 8541.85 o
-5 10 1 2335.79 30.14 2427.67 o
-4 10 1 3366.32 11.16 3079.59 o
-3 10 1 522.12 21.72 619.55 o
-2 10 1 12316.56 4.54 12363.70 o
-1 10 1 13957.06 4.37 13738.38 o
0 10 1 16845.44 4.04 18159.39 o
1 10 1 13789.80 3.50 13666.74 o
2 10 1 13156.09 3.76 12477.39 o
3 10 1 531.30 24.21 660.84 o
4 10 1 2992.09 14.06 3034.47 o
5 10 1 2466.12 20.25 2437.73 o
-4 11 1 5247.55 13.84 4104.07 o
-3 11 1 1283.79 14.59 1318.85 o
-2 11 1 187.69 26.73 201.06 o
-1 11 1 4167.99 6.30 4249.10 o
0 11 1 15515.19 5.62 14761.11 o
1 11 1 4401.00 6.55 4410.19 o
2 11 1 218.74 25.91 189.65 o
3 11 1 1573.71 15.29 1378.79 o
4 11 1 5065.17 14.90 4013.09 o
-2 12 1 5484.88 6.97 6137.87 o
-1 12 1 1273.06 9.36 1333.71 o
0 12 1 4020.83 4.71 3923.13 o
1 12 1 1092.96 8.53 1253.01 o
2 12 1 5855.31 7.51 6121.90 o
1 0 2 545485.64 115.99 549850.82 o
2 0 2 229651.81 34.93 218000.44 o
3 0 2 29182.89 4.12 21969.83 o
4 0 2 5065.17 3.46 4741.36 o
5 0 2 5221.51 6.86 5591.18 o
6 0 2 20386.13 7.84 21548.50 o
7 0 2 7187.65 7.45 6494.56 o
8 0 2 342.25 63.04 243.60 o
-8 1 2 428.90 51.41 614.48 o
-7 1 2 3928.78 8.94 3746.26 o
-6 1 2 10261.69 5.57 11582.45 o
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-2 1 2 13103.38 1.80 12937.35 o
-1 1 2 54648.41 4.58 48821.65 o
0 1 2 61221.60 4.88 61599.86 o
1 1 2 54849.64 5.52 49182.96 o
2 1 2 12106.60 11.70 11604.42 o
3 1 2 104064.31 12.60 101363.85 o
4 1 2 41836.61 6.71 41875.25 o
5 1 2 14754.96 4.80 15564.98 o
6 1 2 10816.00 7.67 11582.45 o
7 1 2 3689.35 5.48 3923.13 o
8 1 2 566.44 42.25 599.40 o
-8 2 2 558.38 132.02 304.29 o
-7 2 2 125.89 196.28 162.60 o
-6 2 2 1987.38 11.22 1915.18 o
-5 2 2 14563.66 4.20 13358.43 o
-4 2 2 93201.98 12.46 93781.44 o
-3 2 2 5043.84 3.13 4968.80 o
-2 2 2 229019.67 34.34 217048.89 o
-1 2 2 282035.34 43.82 298410.77 o
0 2 2 30439.78 2.62 27141.92 o
1 2 2 289562.37 45.97 296408.02 o
2 2 2 222199.10 31.14 219049.55 o
3 2 2 5086.54 2.31 4897.15 o
4 2 2 91482.05 13.18 92040.18 o
5 2 2 14703.99 6.50 13524.00 o
6 2 2 1965.15 12.60 1933.08 o
7 2 2 215.80 27.88 186.86 o
8 2 2 245.24 154.26 307.86 o
-7 3 2 1911.44 9.92 1844.42 o
-6 3 2 5228.74 6.81 5069.98 o
-5 3 2 23140.49 4.62 23041.00 o
-4 3 2 54639.06 7.08 54476.30 o
-3 3 2 20451.86 3.03 21131.25 o
-2 3 2 28957.83 2.59 24391.92 o
-1 3 2 123721.03 13.76 116923.97 o
0 3 2 96633.94 10.11 90131.39 o
1 3 2 122962.44 13.47 116227.38 o
2 3 2 29374.53 2.99 25259.83 o
3 3 2 21091.75 2.19 21428.87 o
4 3 2 55540.35 12.18 55240.87 o
5 3 2 22894.72 6.97 23134.01 o
6 3 2 4939.28 2.56 5026.49 o
7 3 2 1974.02 13.76 1879.63 o
-7 4 2 3374.45 9.73 3476.57 o
-6 4 2 2365.85 6.66 2591.17 o
-5 4 2 14332.88 5.62 14985.04 o
-4 4 2 21915.84 2.99 21578.46 o
-3 4 2 1785.91 2.92 1119.55 o
-2 4 2 127949.29 16.24 122571.67 o
-1 4 2 101518.70 10.76 96107.43 o
0 4 2 6425.63 1.44 7325.20 o
1 4 2 99767.54 11.16 96297.27 o
2 4 2 125507.23 15.92 120650.68 o
3 4 2 1862.79 2.82 1119.55 o
4 4 2 21597.24 3.65 21909.39 o
5 4 2 14371.21 2.72 15185.51 o
6 4 2 2167.83 2.07 2591.17 o
7 4 2 3253.56 20.61 3404.77 o
-7 5 2 2869.74 10.89 2488.36 o
-6 5 2 2475.06 4.20 2259.79 o
-5 5 2 8956.73 2.28 9411.45 o
-4 5 2 21650.18 3.72 21728.57 o
-3 5 2 16078.24 2.40 16207.82 o
-2 5 2 77768.48 8.94 77216.44 o
-1 5 2 69896.78 7.18 63179.61 o
0 5 2 128006.53 16.56 101493.80 o
1 5 2 68027.07 7.95 61346.94 o
2 5 2 77395.24 8.29 78183.23 o
3 5 2 16819.50 3.61 16599.78 o
4 5 2 20891.81 4.93 22121.30 o
5 5 2 8699.29 3.53 9510.67 o
6 5 2 2623.49 9.86 2318.35 o
7 5 2 2914.92 14.67 2488.36 o
-7 6 2 3842.76 9.30 3771.28 o
-6 6 2 4701.84 5.48 4811.86 o
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-3 6 2 6629.22 3.06 7186.17 o
-2 6 2 33951.75 3.50 33716.35 o
-1 6 2 157259.83 23.81 155531.82 o
0 6 2 2923.56 2.92 2042.22 o
1 6 2 157950.60 21.53 155210.14 o
2 6 2 34618.32 3.80 34280.63 o
3 6 2 7130.11 2.04 7395.21 o
4 6 2 35092.53 5.24 35002.11 o
5 6 2 5987.66 3.42 5947.56 o
6 6 2 4828.86 7.62 4854.42 o
7 6 2 4227.60 9.92 3771.28 o
-6 7 2 1773.25 12.96 1607.24 o
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-1 7 2 63923.01 9.24 62923.46 o
0 7 2 743.65 8.70 512.86 o
1 7 2 63026.10 8.01 61599.86 o
2 7 2 17886.39 2.43 17023.02 o
3 7 2 11848.32 2.40 12614.50 o
4 7 2 29546.17 5.11 29265.89 o
5 7 2 8154.09 3.35 7750.28 o
6 7 2 1769.04 20.79 1631.87 o
-6 8 2 34.11 393.63 112.55 o
-5 8 2 914.46 19.01 1210.05 o
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0 8 2 5892.10 3.57 5713.89 o
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3 8 2 9166.15 3.76 8076.95 o
4 8 2 6326.61 2.25 5916.14 o
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2 11 2 287.64 23.43 173.17 o
3 11 2 3210.36 6.55 2912.10 o
4 11 2 3228.51 15.44 3079.59 o
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1 0 3 7204.61 1.30 6726.79 o
2 0 3 4798.33 2.72 3452.55 o
3 0 3 85456.83 9.80 84465.71 o
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5 0 3 52821.83 10.18 54333.53 o
6 0 3 13712.41 5.38 15160.38 o
7 0 3 3064.73 10.43 3452.55 o
8 0 3 1855.02 18.75 1072.27 o
-8 1 3 1058.85 26.32 1078.96 o
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-6 1 3 15545.10 4.80 15160.38 o
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0 1 3 592191.81 132.94 617950.31 o
1 1 3 630023.19 147.38 638323.60 o
2 1 3 156025.00 19.71 145481.07 o
3 1 3 157513.73 21.81 147589.74 o
4 1 3 51906.51 6.45 48956.98 o
5 1 3 29701.08 5.15 30571.53 o
6 1 3 15505.23 5.06 14935.14 o
7 1 3 2008.83 6.76 2116.65 o
8 1 3 1290.96 21.44 1012.99 o
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