#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/08/2210854.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_2210854_Fobs
loop_
_publ_author_name
'Zhang, Guo-Lin'
'Peng, Hong-Yun'
'Sun, Jing'
_publ_section_title
;
 9\a-Bromo-11\b-hydroxypregna-1,4,16-triene-3,20-dione
;
_journal_coeditor_code           AC2057
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5112
_journal_page_last               o5113
_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'
_[local]_cod_data_source_file    ac2057Isup2.hkl
_[local]_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 12825.56 3.06 11870.96 o
4 0 0 71877.61 23.14 75655.85 o
6 0 0 92361.29 49.00 86561.54 o
8 0 0 2898.75 45.16 3180.14 o
10 0 0 8313.79 62.41 6456.58 o
1 1 0 170453.38 53.00 178951.19 o
2 1 0 167665.68 60.84 172033.89 o
3 1 0 3866.35 7.18 3562.24 o
4 1 0 195187.24 101.00 184518.28 o
5 1 0 1842.13 17.47 1196.55 o
6 1 0 6551.28 18.58 5323.12 o
7 1 0 42853.14 33.99 43885.83 o
8 1 0 24018.80 35.52 21450.28 o
9 1 0 1204.78 149.08 739.73 o
10 1 0 1541.35 112.15 1887.14 o
0 2 0 252004.00 120.78 268048.07 o
1 2 0 51252.43 7.84 51959.03 o
2 2 0 141496.35 45.43 134143.29 o
3 2 0 141293.29 52.56 131821.19 o
4 2 0 100749.11 43.16 103027.98 o
5 2 0 2335.79 15.76 2123.88 o
6 2 0 37333.97 22.56 37594.79 o
7 2 0 150.31 207.07 139.67 o
8 2 0 9914.18 52.13 11941.62 o
9 2 0 440.58 173.71 624.27 o
10 2 0 8337.52 60.84 6675.21 o
1 3 0 14662.79 4.04 14953.16 o
2 3 0 60560.29 12.89 64438.87 o
3 3 0 45748.93 12.53 42051.40 o
4 3 0 112352.34 40.45 110108.85 o
5 3 0 1853.30 12.04 1581.79 o
6 3 0 17126.96 11.49 18640.36 o
7 3 0 39.94 357.59 33.34 o
8 3 0 15928.96 11.63 14677.29 o
9 3 0 134.33 148.60 255.15 o
10 3 0 4561.65 27.35 4831.09 o
0 4 0 746910.78 1198.54 756077.08 o
1 4 0 3223.97 2.50 2779.73 o
2 4 0 7887.22 4.41 8053.74 o
3 4 0 23925.90 7.08 19837.83 o
4 4 0 15655.01 7.02 17709.22 o
5 4 0 252.49 58.68 233.23 o
6 4 0 64851.72 34.69 67263.71 o
7 4 0 668.74 39.56 526.01 o
8 4 0 570.73 38.19 324.87 o
9 4 0 -23.72 739.30 169.14 o
10 4 0 4231.50 31.47 3498.12 o
1 5 0 8040.71 3.80 7096.09 o
2 5 0 173314.02 79.21 166351.62 o
3 5 0 2340.62 10.76 3229.01 o
4 5 0 47393.29 19.18 49048.75 o
5 5 0 10418.28 9.67 11428.32 o
6 5 0 4940.68 19.01 5104.92 o
7 5 0 1729.73 32.60 2286.02 o
8 5 0 32012.37 23.04 31444.77 o
9 5 0 5881.36 16.08 5465.81 o
0 6 0 31300.69 8.76 32311.90 o
1 6 0 25430.68 10.63 27303.83 o
2 6 0 23672.90 12.18 22978.24 o
3 6 0 21570.80 9.06 21719.84 o
4 6 0 59721.58 23.52 60262.22 o
5 6 0 35389.13 16.08 36886.65 o
6 6 0 10987.23 13.99 11590.42 o
7 6 0 1462.30 30.58 2045.04 o
8 6 0 142.09 151.78 311.39 o
9 6 0 715.56 69.06 687.84 o
1 7 0 3072.48 4.49 3167.98 o
2 7 0 25315.99 9.00 26966.04 o
3 7 0 110038.16 47.06 111834.62 o
4 7 0 54919.92 20.70 54297.34 o
5 7 0 15517.68 12.18 14979.57 o
6 7 0 3358.20 15.76 3023.86 o
7 7 0 701.72 58.22 713.55 o
8 7 0 8407.06 18.84 8356.80 o
9 7 0 742.02 69.39 1017.16 o
0 8 0 94206.02 36.72 92995.91 o
1 8 0 16586.86 6.81 16801.93 o
2 8 0 2900.90 6.97 2411.55 o
3 8 0 6561.00 11.36 6692.86 o
4 8 0 9712.10 8.29 9330.81 o
5 8 0 2682.20 16.89 2291.19 o
6 8 0 46130.45 28.62 43322.40 o
7 8 0 8747.86 21.44 9216.48 o
8 8 0 11.83 1716.44 101.83 o
1 9 0 10793.13 5.71 11107.54 o
2 9 0 145901.08 90.63 142899.11 o
3 9 0 1262.38 16.24 1192.82 o
4 9 0 11022.90 11.16 11028.06 o
5 9 0 5179.68 10.63 5236.86 o
6 9 0 32.15 616.53 324.87 o
7 9 0 2019.60 26.94 2406.25 o
8 9 0 5070.86 16.32 4997.54 o
0 10 0 13137.74 7.24 13324.01 o
1 10 0 23186.15 8.12 23027.35 o
2 10 0 8434.59 9.73 8426.01 o
3 10 0 1616.84 16.00 1749.11 o
4 10 0 14177.66 10.24 13411.36 o
5 10 0 11369.96 12.74 11988.85 o
6 10 0 1844.70 38.81 1771.75 o
7 10 0 727.92 82.81 1426.95 o
1 11 0 6332.98 5.20 5362.57 o
2 11 0 9177.64 16.81 9092.56 o
3 11 0 18544.99 14.59 19414.48 o
4 11 0 5105.10 19.10 4682.22 o
5 11 0 67.73 482.24 106.24 o
6 11 0 5122.26 29.59 5642.76 o
0 12 0 4778.96 68.56 4601.33 o
1 12 0 19387.78 57.76 19339.36 o
2 12 0 2594.88 20.25 2306.71 o
3 12 0 85.19 256.64 70.87 o
4 12 0 6212.59 19.10 5283.83 o
1 13 0 1513.99 133.63 1682.06 o
2 13 0 3401.22 85.75 3510.90 o
3 13 0 5966.02 55.65 5402.16 o
2 0 1 152459.01 50.84 148668.08 o
3 0 1 663.06 11.90 972.90 o
4 0 1 894.61 15.29 1264.69 o
5 0 1 79998.47 39.31 84666.78 o
6 0 1 7642.26 21.62 9646.19 o
7 0 1 3943.84 30.36 3278.26 o
8 0 1 20883.14 35.16 20051.23 o
9 0 1 261.15 269.29 243.23 o
10 0 1 4115.22 75.00 3744.89 o
-10 1 1 5383.16 64.80 4463.28 o
-9 1 1 5033.90 58.83 4711.81 o
-8 1 1 1456.95 62.57 1962.91 o
-7 1 1 9304.53 24.70 8887.90 o
-6 1 1 70081.97 51.12 68925.34 o
-5 1 1 809.40 22.28 456.67 o
-4 1 1 150481.93 62.88 143716.26 o
-3 1 1 259936.83 167.18 252142.48 o
-2 1 1 32008.79 5.81 33230.17 o
-1 1 1 439317.10 350.44 464610.19 o
1 1 1 426774.76 341.51 445967.97 o
2 1 1 34273.12 7.24 35024.46 o
3 1 1 264545.64 155.00 252413.52 o
4 1 1 139076.78 61.15 131821.19 o
5 1 1 46.10 382.98 358.78 o
6 1 1 69084.87 36.00 69635.54 o
7 1 1 8297.39 25.60 8034.38 o
8 1 1 1506.99 58.98 1398.56 o
9 1 1 7032.50 42.64 5732.30 o
10 1 1 4182.21 129.28 3925.34 o
-10 2 1 632.52 165.12 2655.95 o
-9 2 1 294.12 103.02 456.67 o
-8 2 1 12216.88 11.36 11730.27 o
-7 2 1 6101.17 23.43 5433.94 o
-6 2 1 -141.61 175.03 152.72 o
-5 2 1 39896.07 23.72 38648.41 o
-4 2 1 200113.08 112.57 185167.91 o
-3 2 1 76995.15 22.75 70492.59 o
-2 2 1 199094.44 88.74 199362.88 o
-1 2 1 153319.23 53.29 149084.51 o
0 2 1 166839.57 52.56 176403.55 o
1 2 1 177805.59 57.15 178631.73 o
2 2 1 205426.50 87.05 204259.79 o
3 2 1 72269.57 20.25 64713.13 o
4 2 1 186874.64 98.60 171631.24 o
5 2 1 41677.22 22.37 39738.09 o
6 2 1 642.62 37.58 600.24 o
7 2 1 4842.77 38.69 4734.06 o
8 2 1 9316.11 37.70 8615.29 o
9 2 1 543.82 41.09 398.67 o
10 2 1 1280.92 94.28 1708.72 o
-10 3 1 3847.72 52.56 3478.99 o
-9 3 1 12866.36 13.40 12095.44 o
-8 3 1 6655.30 12.53 7105.18 o
-7 3 1 2012.42 12.67 1896.53 o
-6 3 1 40052.02 15.92 39953.54 o
-5 3 1 8418.06 10.82 8278.06 o
-4 3 1 4410.29 5.81 5260.32 o
-2 3 1 10728.82 3.88 10314.60 o
-1 3 1 116240.08 36.72 111113.92 o
0 3 1 110336.91 29.05 110503.16 o
1 3 1 135644.89 40.96 129946.98 o
2 3 1 13301.01 3.80 12550.70 o
3 3 1 34280.52 9.00 31713.28 o
5 3 1 7522.09 9.86 7492.42 o
6 3 1 33452.41 23.04 33387.75 o
7 3 1 2174.36 22.94 1972.48 o
8 3 1 8051.47 12.60 8426.01 o
9 3 1 11963.98 19.62 10568.25 o
10 3 1 3634.88 266.02 4550.23 o
-10 4 1 486.20 110.88 659.82 o
-9 4 1 5045.26 13.76 5051.09 o
-8 4 1 18870.52 17.64 17295.15 o
-7 4 1 5152.37 14.14 4362.91 o
-6 4 1 13432.81 13.40 13814.30 o
-5 4 1 40949.57 16.00 40104.69 o
-4 4 1 30189.06 11.63 32311.90 o
-3 4 1 1516.32 8.24 1488.76 o
-2 4 1 213573.38 103.02 204845.55 o
-1 4 1 87704.82 19.62 84071.14 o
0 4 1 41245.55 7.29 37219.06 o
1 4 1 64693.92 16.81 60926.41 o
2 4 1 211618.40 104.04 208328.47 o
3 4 1 1311.16 7.51 1695.36 o
4 4 1 31740.99 12.04 33525.94 o
5 4 1 43343.08 20.70 41653.96 o
6 4 1 14479.31 12.53 14847.77 o
7 4 1 6446.48 12.39 5402.16 o
8 4 1 19121.36 22.37 17781.11 o
9 4 1 5092.25 15.68 5058.76 o
10 4 1 1284.51 74.48 818.02 o
-9 5 1 3718.56 19.18 3639.96 o
-8 5 1 574.56 72.42 511.26 o
-7 5 1 14803.59 18.23 14716.55 o
-6 5 1 40945.52 27.77 41083.22 o
-5 5 1 3805.66 10.56 3804.57 o
-4 5 1 53250.18 16.48 53820.55 o
-3 5 1 29491.19 9.92 31063.16 o
-2 5 1 39760.36 10.30 39073.93 o
-1 5 1 204023.86 94.28 189230.48 o
0 5 1 204774.35 97.61 204503.76 o
1 5 1 188312.60 88.17 175091.41 o
2 5 1 37628.24 9.61 37448.45 o
3 5 1 33598.89 9.67 34984.07 o
4 5 1 45851.66 16.00 45967.45 o
5 5 1 3416.40 12.53 3396.73 o
6 5 1 45736.10 20.52 44886.30 o
7 5 1 14616.81 18.66 15138.50 o
8 5 1 249.01 138.30 192.34 o
9 5 1 4968.84 21.62 4891.29 o
-9 6 1 700.13 140.19 979.65 o
-8 6 1 3902.50 21.34 3952.44 o
-7 6 1 9070.66 22.09 9720.54 o
-6 6 1 12117.61 20.34 12406.02 o
-5 6 1 27655.69 14.67 27518.26 o
-4 6 1 31826.56 13.99 32195.60 o
-3 6 1 8734.77 7.56 8515.41 o
-2 6 1 74736.62 28.52 76788.14 o
-1 6 1 89730.20 31.36 85422.16 o
0 6 1 109786.20 37.82 101956.85 o
1 6 1 105540.52 32.04 100104.37 o
2 6 1 72027.82 21.72 73709.23 o
3 6 1 10144.52 6.45 9956.05 o
4 6 1 38793.24 12.32 39073.93 o
5 6 1 29474.02 14.59 29541.47 o
6 6 1 13500.12 12.53 13877.80 o
7 6 1 8107.20 16.00 9372.56 o
8 6 1 4519.87 18.66 4096.21 o
9 6 1 710.76 69.06 1283.95 o
-9 7 1 943.10 81.18 784.42 o
-8 7 1 572.64 59.14 707.79 o
-7 7 1 1042.64 53.14 1017.16 o
-6 7 1 8742.25 22.37 7870.76 o
-5 7 1 6290.08 14.52 6517.43 o
-4 7 1 18673.22 11.97 18288.39 o
-3 7 1 31212.29 13.25 32818.29 o
-2 7 1 44356.57 19.89 45713.26 o
-1 7 1 2486.02 4.71 2475.57 o
0 7 1 70103.15 19.89 70492.59 o
2 7 1 48197.81 15.37 48192.02 o
3 7 1 29408.82 11.29 29801.75 o
4 7 1 24482.86 9.12 23570.99 o
5 7 1 6893.98 10.56 6906.45 o
6 7 1 7084.59 13.62 6666.40 o
7 7 1 1277.35 27.46 1322.92 o
8 7 1 763.42 44.49 821.11 o
9 7 1 811.11 101.40 887.34 o
-8 8 1 13043.92 23.33 11543.99 o
-7 8 1 4748.59 19.62 4158.62 o
-6 8 1 4719.69 18.15 4327.34 o
-5 8 1 4674.46 19.10 4207.48 o
-4 8 1 10395.84 9.49 10546.07 o
-3 8 1 18840.31 11.76 18640.36 o
-2 8 1 21635.47 13.40 22023.11 o
-1 8 1 32066.06 9.00 32040.86 o
0 8 1 3724.66 4.37 4061.75 o
1 8 1 25657.63 7.90 25618.61 o
2 8 1 28042.85 7.73 27697.59 o
3 8 1 17447.77 7.13 16984.30 o
4 8 1 10008.00 11.97 9582.70 o
5 8 1 6364.85 11.56 5814.30 o
6 8 1 4872.04 22.75 4306.06 o
7 8 1 4554.90 17.72 4348.66 o
8 8 1 12748.67 21.44 11141.69 o
-8 9 1 738.75 37.95 556.13 o
-7 9 1 9291.03 16.00 9216.48 o
-6 9 1 4932.25 15.84 5035.76 o
-5 9 1 10036.03 12.46 9956.05 o
-4 9 1 15423.16 9.99 14755.85 o
-3 9 1 12728.35 14.90 12369.99 o
-2 9 1 1398.01 17.72 1664.40 o
-1 9 1 25043.06 11.16 24558.76 o
0 9 1 28274.42 8.47 28840.76 o
1 9 1 22064.13 9.55 21387.10 o
2 9 1 811.11 9.55 616.21 o
3 9 1 12561.93 9.36 12036.16 o
4 9 1 14670.05 7.62 13915.97 o
5 9 1 10909.80 9.49 10568.25 o
6 9 1 5667.08 16.89 5797.85 o
7 9 1 7736.96 21.34 7842.06 o
8 9 1 33.18 1367.52 356.74 o
-7 10 1 412.90 104.45 463.62 o
-6 10 1 9118.34 16.32 9561.58 o
-5 10 1 12959.55 11.42 13076.01 o
-4 10 1 6689.60 9.06 6710.53 o
-3 10 1 15131.46 15.13 15338.35 o
-2 10 1 26195.42 13.10 27179.14 o
-1 10 1 33022.16 15.68 32331.31 o
0 10 1 6433.64 6.66 6258.66 o
1 10 1 32938.62 9.06 32467.29 o
2 10 1 23451.86 6.00 23653.91 o
3 10 1 18925.50 10.05 18493.30 o
4 10 1 7584.67 5.43 7642.64 o
5 10 1 12764.48 11.42 12550.70 o
6 10 1 7383.96 28.84 7604.94 o
7 10 1 333.43 163.84 442.94 o
-6 11 1 5116.54 34.57 4921.53 o
-5 11 1 5613.01 23.23 4786.18 o
-4 11 1 4670.36 18.58 5005.17 o
-3 11 1 6177.96 16.56 6421.94 o
-2 11 1 24320.40 17.56 23687.12 o
-1 11 1 16952.04 12.04 16357.24 o
0 11 1 15870.96 7.40 14782.08 o
1 11 1 15697.58 7.13 15432.06 o
2 11 1 24040.50 20.61 24288.89 o
3 11 1 6577.21 14.82 6879.57 o
4 11 1 5827.80 16.24 5765.03 o
5 11 1 3841.52 35.76 4103.12 o
6 11 1 4826.08 57.61 3784.63 o
-4 12 1 3520.05 19.18 3216.76 o
-3 12 1 11843.97 20.79 10971.46 o
-2 12 1 2689.46 28.09 2644.84 o
-1 12 1 1452.37 49.14 2069.51 o
0 12 1 4595.48 82.45 3905.08 o
1 12 1 1590.41 125.22 1616.31 o
2 12 1 4070.44 28.94 3811.23 o
3 12 1 12250.06 32.04 11359.19 o
4 12 1 2511.01 28.09 2639.29 o
-2 13 1 2334.82 97.81 2234.71 o
-1 13 1 2998.66 366.72 3447.24 o
0 13 1 8326.56 79.21 8111.96 o
1 13 1 3577.24 87.42 3210.64 o
2 13 1 2297.28 98.41 1753.62 o
1 0 2 439529.22 364.43 451825.21 o
2 0 2 173097.60 65.29 174369.57 o
3 0 2 76967.40 24.21 83977.28 o
4 0 2 741.47 17.64 336.64 o
5 0 2 3809.36 13.10 3804.57 o
6 0 2 2089.40 24.90 2296.36 o
7 0 2 36860.16 39.82 39330.36 o
8 0 2 1338.83 66.42 1291.70 o
9 0 2 9729.85 47.47 9519.41 o
10 0 2 -388.88 410.47 35.24 o
-10 1 2 170.56 902.40 468.28 o
-9 1 2 2451.24 108.58 2189.03 o
-8 1 2 7736.96 34.46 8278.06 o
-7 1 2 22882.61 27.04 22814.93 o
-6 1 2 3276.42 20.52 2551.32 o
-5 1 2 70553.98 27.56 70635.94 o
-4 1 2 6774.94 8.01 6284.30 o
-3 1 2 54144.64 16.65 51199.18 o
-2 1 2 111783.24 30.03 105432.20 o
-1 1 2 120742.35 26.94 123341.25 o
1 1 2 116287.82 26.94 119281.53 o
2 1 2 119211.37 32.26 117795.17 o
3 1 2 56920.42 16.81 55409.54 o
4 1 2 4406.30 13.18 3804.57 o
5 1 2 64444.90 28.20 65346.15 o
6 1 2 3466.85 25.20 3023.86 o
7 1 2 22266.61 35.05 23405.58 o
8 1 2 7167.32 57.91 6710.53 o
9 1 2 2624.51 12.46 2427.48 o
10 1 2 421.89 234.09 553.59 o
-10 2 2 1626.51 106.92 1740.09 o
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-5 2 2 14998.90 5.20 15284.93 o
-4 2 2 5706.29 4.75 5740.47 o
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0 2 2 130602.73 40.07 129364.04 o
1 2 2 40128.10 6.25 40995.76 o
2 2 2 40739.39 8.70 41412.01 o
3 2 2 373027.78 296.18 367586.38 o
4 2 2 6977.26 4.97 6473.94 o
5 2 2 15175.78 8.88 15606.85 o
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8 2 2 1140.41 51.12 1695.36 o
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10 2 2 2294.41 78.68 1776.30 o
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0 3 2 204493.88 86.86 202361.86 o
1 3 2 403682.33 333.06 411280.90 o
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5 3 2 71256.96 26.42 72193.40 o
6 3 2 6794.70 11.02 6465.26 o
7 3 2 13539.65 15.92 12322.02 o
8 3 2 13005.12 32.83 12587.00 o
9 3 2 406.02 42.90 377.41 o
10 3 2 1406.25 150.55 722.22 o
-10 4 2 719.31 90.25 546.00 o
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-7 4 2 14597.47 9.73 15006.00 o
-6 4 2 8543.30 10.56 8199.69 o
-5 4 2 24360.97 19.01 24966.37 o
-4 4 2 43539.00 13.54 42807.26 o
-3 4 2 137730.05 52.42 142613.66 o
-2 4 2 10508.30 7.90 10802.54 o
-1 4 2 53384.10 12.04 54021.05 o
0 4 2 173222.44 69.06 163589.92 o
1 4 2 49501.80 9.12 49383.96 o
2 4 2 12977.77 3.65 13014.37 o
3 4 2 123474.93 43.82 127314.82 o
4 4 2 45475.56 13.99 44271.04 o
5 4 2 25985.44 13.32 26384.34 o
6 4 2 10348.99 12.67 9752.49 o
7 4 2 10615.18 14.90 10994.08 o
8 4 2 4338.86 27.04 4075.52 o
9 4 2 13893.34 20.70 13411.36 o
10 4 2 1535.86 89.11 909.99 o
-9 5 2 3803.19 37.95 2947.20 o
-8 5 2 2950.66 31.92 3012.00 o
-7 5 2 16517.39 13.03 16787.95 o
-6 5 2 1605.60 17.81 1581.79 o
-5 5 2 57739.28 28.41 58187.31 o
-4 5 2 8438.26 7.90 9498.36 o
-3 5 2 9633.42 7.18 9206.12 o
-2 5 2 18580.42 7.08 19414.48 o
-1 5 2 238407.59 143.28 227056.88 o
0 5 2 2284.84 2.66 2411.55 o
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