#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/29/2102905.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_2102905_Fobs
loop_
_publ_author_name
'Gelbrich, Thomas'
'Hursthouse, Michael B.'
'Threlfall, Terence L.'
_publ_section_title
;
 Structural systematics of 4,4'-disubstituted
 benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures
;
_journal_coeditor_code           BM5045
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              621
_journal_page_last               632
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   27.3759
_cell_length_b                   27.3759
_cell_length_c                   9.9002
_exptl_crystal_F_000             3420.00
_reflns_d_resolution_high        0.8108
_[local]_cod_data_source_file    bm5045MeO~Isup24.hkl
_[local]_cod_data_source_block   MeO~I
#BEGIN Tags that were not found in dictionaries:
_shelx_title
' SHELXL INS file, from DIRDIF output for S92'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            789.40
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
0 3 0 36083.64 31142.39 1970.81 o
-2 4 0 32471.24 30129.32 842.22 o
-1 5 0 23424.77 20235.13 478.98 o
-3 6 0 135045.16 134321.14 1591.30 o
0 6 0 262996.50 254736.80 3030.72 o
-5 7 0 3486.55 4694.76 363.58 o
-2 7 0 40256.33 40081.07 467.97 o
-7 8 0 81808.29 78917.32 2348.44 o
-4 8 0 130700.36 124715.21 1812.76 o
-1 8 0 20112.53 21131.90 542.02 o
-6 9 0 122947.54 112140.80 2975.22 o
-3 9 0 21050.30 19599.07 461.57 o
0 9 0 4367.76 3601.91 380.61 o
-8 10 0 19878.19 16166.96 417.86 o
-5 10 0 41045.54 38274.28 1372.54 o
-2 10 0 7622.86 8229.29 248.41 o
-10 11 0 5174.10 5085.46 190.84 o
-7 11 0 10930.32 10747.10 149.99 o
-4 11 0 117318.01 110959.48 1062.39 o
-1 11 0 83852.85 84248.03 1859.20 o
-9 12 0 113047.02 117141.75 2144.91 o
-6 12 0 32129.19 27943.99 569.28 o
-3 12 0 292853.91 290562.00 2967.64 o
0 12 0 9280.87 10101.11 637.09 o
-11 13 0 52367.20 50983.84 2751.86 o
-8 13 0 5121.32 5966.48 182.80 o
-5 13 0 201965.67 199694.75 1574.87 o
-2 13 0 83019.83 80769.30 738.25 o
-13 14 0 37963.88 37716.18 1717.61 o
-10 14 0 62123.06 64895.48 2408.98 o
-7 14 0 109986.91 108024.68 2068.04 o
-4 14 0 227190.31 227907.77 2404.65 o
-1 14 0 7757.33 7432.63 279.24 o
-12 15 0 26185.27 24805.36 1731.21 o
-9 15 0 20607.48 18550.92 1168.03 o
-6 15 0 130509.12 129166.43 1018.21 o
-3 15 0 49463.48 50901.95 534.79 o
0 15 0 37305.36 38825.38 588.44 o
-14 16 0 550.72 511.51 130.43 o
-11 16 0 22592.39 25079.26 1294.10 o
-8 16 0 12607.30 13500.97 471.81 o
-5 16 0 32335.52 32449.54 591.11 o
-2 16 0 63.03 191.26 81.44 o
-16 17 0 773.67 803.14 145.13 o
-13 17 0 27651.87 30836.05 1864.09 o
-10 17 0 55.88 373.41 89.18 o
-7 17 0 1334.02 1001.25 124.98 o
-4 17 0 3232.46 2763.42 331.66 o
-1 17 0 40551.25 39947.25 1977.43 o
-15 18 0 116.46 71.55 106.55 o
-12 18 0 10229.78 11267.69 381.68 o
-9 18 0 7920.45 7551.24 335.59 o
-6 18 0 78.25 195.70 94.01 o
-3 18 0 24767.59 26177.16 1596.28 o
0 18 0 9274.94 10087.86 678.79 o
-17 19 0 2365.55 2632.50 231.37 o
-14 19 0 29572.00 28683.05 823.92 o
-11 19 0 12126.74 11387.92 576.81 o
-8 19 0 27649.70 26211.51 1019.62 o
-5 19 0 6144.04 5378.60 309.61 o
-2 19 0 33621.25 33749.77 2121.54 o
-19 20 0 448.74 513.00 131.88 o
-16 20 0 48603.32 50369.41 697.02 o
-13 20 0 342.96 829.74 140.95 o
-10 20 0 31122.36 30776.97 1993.00 o
-7 20 0 41542.53 42288.70 903.10 o
-4 20 0 7970.75 9362.98 631.26 o
-1 20 0 6406.02 6545.32 315.68 o
-18 21 0 33370.18 33995.93 914.95 o
-15 21 0 22138.18 20119.28 793.17 o
-12 21 0 80.02 529.51 135.13 o
-9 21 0 3911.79 5191.52 822.58 o
-6 21 0 2832.02 2370.92 153.27 o
-3 21 0 5718.24 6033.49 327.81 o
0 21 0 821.62 707.39 134.24 o
-20 22 0 1249.79 1372.33 148.99 o
-17 22 0 41905.00 41555.42 1432.04 o
-14 22 0 9736.82 8850.32 415.06 o
-11 22 0 21316.39 18912.88 959.70 o
-8 22 0 877.52 904.54 121.49 o
-5 22 0 6040.15 5480.69 327.98 o
-2 22 0 9375.77 8854.60 256.15 o
-22 23 0 11255.16 12045.75 675.85 o
-19 23 0 47211.23 52636.71 1125.52 o
-16 23 0 58183.79 60666.92 1129.34 o
-13 23 0 3648.51 3677.70 153.01 o
-10 23 0 4324.09 4183.90 224.95 o
-7 23 0 32133.80 34448.89 742.06 o
-4 23 0 2502.01 2250.74 155.84 o
-1 23 0 10384.73 9431.66 611.33 o
-21 24 0 5515.48 6176.32 295.45 o
-18 24 0 21165.94 21208.15 680.62 o
-15 24 0 894.79 984.87 171.85 o
-12 24 0 5440.77 5366.77 203.24 o
-9 24 0 2023.11 2167.74 233.98 o
-6 24 0 11864.95 12537.96 455.93 o
-3 24 0 5160.86 4568.98 383.70 o
0 24 0 3446.19 4257.45 670.83 o
-23 25 0 689.97 1223.14 334.56 o
-20 25 0 413.57 303.36 138.25 o
-17 25 0 263.01 352.97 150.28 o
-14 25 0 4909.69 6119.98 521.12 o
-11 25 0 375.53 458.47 155.43 o
-8 25 0 25621.45 27110.88 832.85 o
-5 25 0 7172.14 6184.25 277.53 o
-2 25 0 2018.69 1672.73 499.90 o
-25 26 0 2067.79 2120.65 286.01 o
-22 26 0 4126.74 3860.63 275.90 o
-19 26 0 1816.11 1274.58 275.68 o
-16 26 0 391.69 836.05 156.96 o
-13 26 0 5595.40 4589.29 541.62 o
-10 26 0 7535.38 8632.06 370.28 o
-7 26 0 25015.22 27720.19 1019.19 o
-4 26 0 412.43 340.38 168.96 o
-1 26 0 5616.58 4629.11 574.88 o
-24 27 0 1685.96 1525.99 245.77 o
-21 27 0 526.80 254.32 164.62 o
-18 27 0 938.78 1008.21 268.52 o
-15 27 0 5546.72 7792.93 763.42 o
-12 27 0 3535.43 3277.71 274.19 o
-9 27 0 30730.69 32145.36 662.06 o
-6 27 0 1924.75 1576.94 163.86 o
-3 27 0 3732.51 4182.00 259.72 o
0 27 0 235.12 122.55 325.11 o
-26 28 0 1842.69 1315.02 489.96 o
-23 28 0 100.94 1.51 252.79 o
-20 28 0 2487.47 1733.79 299.71 o
-17 28 0 2163.35 3244.26 417.70 o
-11 28 0 6823.66 6822.61 345.02 o
-8 28 0 2769.34 2401.49 190.75 o
-5 28 0 233.86 331.15 228.35 o
-2 28 0 317.75 473.36 249.17 o
-28 29 0 3296.73 3439.21 503.85 o
-25 29 0 816.06 629.43 434.93 o
-22 29 0 5435.57 4487.11 526.75 o
-19 29 0 1603.76 1178.78 217.38 o
-16 29 0 5213.41 6309.34 570.73 o
-13 29 0 2203.75 1621.30 299.85 o
-10 29 0 1995.60 1375.24 147.14 o
-7 29 0 164.81 65.72 152.97 o
-4 29 0 886.64 239.84 232.02 o
-1 29 0 42.77 484.65 331.44 o
-27 30 0 821.86 1493.35 477.00 o
-24 30 0 927.51 879.29 421.27 o
-21 30 0 164.92 304.28 198.57 o
-18 30 0 245.99 657.24 230.85 o
-15 30 0 4053.39 3761.91 329.70 o
-12 30 0 150.61 46.04 133.08 o
-9 30 0 2000.76 1671.31 180.54 o
-6 30 0 3253.46 3769.73 461.54 o
-3 30 0 226.89 183.03 329.97 o
-26 31 0 338.36 902.78 769.83 o
-23 31 0 3115.19 1758.65 419.74 o
-20 31 0 136.67 519.70 214.20 o
-17 31 0 11.42 19.04 206.99 o
-14 31 0 680.14 414.44 256.10 o
-11 31 0 122.83 66.23 207.05 o
-8 31 0 955.32 816.63 274.95 o
-5 31 0 1923.10 2858.63 548.69 o
-25 32 0 1068.05 1925.55 536.56 o
-22 32 0 261.08 1374.28 502.36 o
-19 32 0 2713.22 3191.26 349.68 o
-16 32 0 15.81 0.00 228.40 o
-13 32 0 1070.49 520.97 225.50 o
-10 32 0 1961.49 1809.52 338.31 o
-7 32 0 826.76 604.41 484.64 o
-21 33 0 3756.99 4224.33 595.23 o
-18 33 0 1606.42 819.31 391.30 o
-15 33 0 1003.47 0.00 367.06 o
-12 33 0 232.31 191.79 380.31 o
-3 2 1 102591.35 74818.08 12492.37 o
0 2 1 107559.60 109370.16 3698.16 o
-5 3 1 326669.03 331773.91 5651.66 o
1 3 1 21313.32 21363.14 361.39 o
-7 4 1 3075.75 2976.27 756.19 o
-4 4 1 5965.86 5702.46 842.31 o
-1 4 1 2074.40 2425.14 103.36 o
2 4 1 142459.03 135759.06 3385.50 o
-9 5 1 37862.22 34992.65 747.14 o
-6 5 1 210543.73 193175.19 4952.50 o
-3 5 1 443160.59 466866.75 5831.57 o
0 5 1 236098.94 243608.23 2254.91 o
3 5 1 29432.61 28517.32 1503.76 o
-11 6 1 77696.93 79382.91 1295.04 o
-8 6 1 27255.16 27536.38 1395.76 o
-5 6 1 357970.69 367284.25 4813.47 o
-2 6 1 19351.92 22324.71 428.48 o
1 6 1 89437.15 78688.27 2160.70 o
4 6 1 28812.33 27726.52 833.13 o
-13 7 1 3435.16 4721.28 845.14 o
-10 7 1 9000.92 9093.07 178.21 o
-7 7 1 137112.31 127066.68 2676.83 o
-4 7 1 375636.22 391167.69 3967.51 o
-1 7 1 13961.24 15825.37 322.85 o
2 7 1 258216.77 264459.97 3319.90 o
5 7 1 1568.57 2595.80 362.11 o
-15 8 1 11835.01 12452.91 989.23 o
-12 8 1 33561.75 28431.76 1526.25 o
-9 8 1 63816.04 60472.58 1247.53 o
-6 8 1 623159.31 683015.56 6630.33 o
-3 8 1 30939.62 31969.04 405.54 o
0 8 1 98648.71 89510.20 1858.11 o
3 8 1 34364.58 32390.43 1000.72 o
6 8 1 69477.05 65865.21 2505.07 o
-17 9 1 9567.32 9549.28 308.60 o
-14 9 1 110556.22 97536.00 2704.02 o
-11 9 1 43541.94 43332.90 917.97 o
-8 9 1 126271.96 121195.10 1867.24 o
-5 9 1 163771.13 152112.50 2747.27 o
-2 9 1 55404.90 50265.19 1206.12 o
1 9 1 17872.88 18248.57 493.16 o
4 9 1 15760.63 14606.12 637.99 o
7 9 1 5171.55 4453.00 449.43 o
-19 10 1 23873.36 25563.40 1655.99 o
-16 10 1 8208.87 7147.72 536.10 o
-13 10 1 5663.02 6295.01 763.03 o
-10 10 1 2333.32 2562.10 134.97 o
-7 10 1 182949.84 174338.59 2958.52 o
-4 10 1 1484.08 2144.49 403.37 o
-1 10 1 30932.89 29925.61 498.89 o
2 10 1 73683.20 67414.86 1672.80 o
5 10 1 138699.89 142827.78 2869.41 o
8 10 1 654.98 1103.64 150.95 o
-21 11 1 27489.70 31951.15 2134.12 o
-18 11 1 22745.88 24141.14 998.43 o
-15 11 1 1235.61 2048.41 463.79 o
-12 11 1 49091.10 48934.71 1246.49 o
-9 11 1 2989.81 2970.34 127.90 o
-6 11 1 3608.29 5677.73 574.00 o
-3 11 1 49150.35 49046.46 2194.51 o
0 11 1 11048.63 12244.24 165.85 o
3 11 1 212624.59 214940.53 1987.35 o
6 11 1 79510.90 88000.33 802.50 o
9 11 1 30167.33 34355.32 1569.79 o
-23 12 1 11078.84 11375.03 515.42 o
-20 12 1 15512.48 17539.82 1533.58 o
-17 12 1 133.83 64.17 91.78 o
-14 12 1 16582.06 15993.34 708.95 o
-11 12 1 23123.35 23303.23 272.14 o
-8 12 1 1.09 0.00 64.43 o
-5 12 1 76875.75 70755.35 2752.96 o
-2 12 1 48590.18 47595.22 1907.84 o
1 12 1 103540.82 94052.45 918.64 o
4 12 1 120406.44 121570.80 1344.41 o
7 12 1 2502.25 2284.60 215.20 o
10 12 1 4251.50 4880.38 528.77 o
-25 13 1 12150.23 12061.49 312.16 o
-22 13 1 17102.89 18509.79 991.99 o
-19 13 1 499.44 1388.69 278.23 o
-16 13 1 14161.18 13809.13 535.18 o
-13 13 1 10500.89 9964.84 206.60 o
-10 13 1 104438.18 105412.91 2283.63 o
-7 13 1 3884.96 3853.19 486.35 o
-4 13 1 13207.69 13046.40 1192.88 o
-1 13 1 2889.73 2934.98 162.17 o
2 13 1 79000.88 77542.37 1126.89 o
5 13 1 13156.90 13106.36 292.61 o
8 13 1 9066.37 8546.46 255.97 o
11 13 1 184.51 165.92 106.57 o
-27 14 1 11430.83 12319.07 560.94 o
-24 14 1 3808.05 4182.09 218.20 o
-21 14 1 16317.75 15160.90 1141.83 o
-18 14 1 57228.24 62789.33 1925.59 o
-15 14 1 11817.85 11986.09 259.05 o
-12 14 1 69475.25 68622.00 2745.58 o
-9 14 1 64495.62 62290.21 973.18 o
-6 14 1 6778.01 7224.36 612.49 o
-3 14 1 56985.24 60608.05 2591.09 o
0 14 1 5187.58 4817.28 297.69 o
3 14 1 24393.32 25247.20 665.97 o
6 14 1 4205.95 4127.15 246.43 o
9 14 1 4133.04 3615.70 200.90 o
12 14 1 12876.54 13298.85 324.65 o
-29 15 1 8059.22 6062.16 229.24 o
-26 15 1 98.17 142.49 99.21 o
-23 15 1 462.53 297.55 94.85 o
-20 15 1 32825.97 33712.35 1216.42 o
-17 15 1 109995.72 114588.55 2061.77 o
-14 15 1 6538.21 6572.33 381.38 o
-11 15 1 31802.50 29666.25 1513.20 o
-8 15 1 1400.74 1544.01 122.03 o
-5 15 1 13730.91 15106.52 1179.05 o
-2 15 1 704.91 903.63 108.49 o
1 15 1 14661.88 15811.46 532.60 o
4 15 1 67.76 85.52 80.42 o
7 15 1 6640.74 5563.33 460.85 o
10 15 1 19377.95 19569.79 661.30 o
13 15 1 21438.19 21187.32 573.25 o
-31 16 1 62.22 36.15 169.27 o
-28 16 1 41.09 357.93 128.30 o
-25 16 1 4233.21 3345.16 373.42 o
-22 16 1 4799.30 4399.07 239.08 o
-19 16 1 45498.98 45202.90 1569.72 o
-16 16 1 13348.74 13290.23 359.91 o
-13 16 1 8733.57 7108.01 653.10 o
-10 16 1 18645.62 17935.02 877.31 o
-7 16 1 81.47 266.75 94.41 o
-4 16 1 19631.99 21233.13 613.21 o
-1 16 1 28201.02 27812.54 1417.34 o
2 16 1 1584.73 1688.07 218.72 o
5 16 1 31138.25 31096.76 1715.21 o
8 16 1 1230.12 781.59 144.83 o
11 16 1 18018.97 17782.21 598.49 o
14 16 1 2994.42 2512.24 180.87 o
-33 17 1 878.08 1083.83 390.95 o
-30 17 1 160.26 0.00 127.41 o
-27 17 1 675.91 786.51 205.98 o
-24 17 1 658.27 382.94 164.47 o
-21 17 1 6995.57 7376.84 212.05 o
-18 17 1 115266.88 121047.27 1801.07 o
-15 17 1 263.38 591.79 97.01 o
-12 17 1 83879.30 82361.96 2288.75 o
-9 17 1 7029.93 6038.22 449.12 o
-6 17 1 22262.73 21780.49 574.54 o
-3 17 1 21703.34 19198.94 627.00 o
0 17 1 10038.15 9750.44 1033.85 o
3 17 1 2785.88 3375.55 343.53 o
6 17 1 636.17 1116.14 226.29 o
9 17 1 901.91 1451.49 174.66 o
12 17 1 11856.57 12386.46 362.98 o
15 17 1 426.10 147.05 285.42 o
-32 18 1 1232.21 1633.62 499.64 o
-29 18 1 1068.83 1204.51 172.85 o
-26 18 1 9582.89 10673.58 1114.08 o
-23 18 1 1.96 64.12 159.66 o
-20 18 1 45929.75 47475.91 847.90 o
-17 18 1 8289.07 7880.71 418.18 o
-14 18 1 21358.86 21685.71 603.01 o
-11 18 1 1353.88 2592.46 550.74 o
-8 18 1 20889.96 20337.35 626.24 o
-5 18 1 129.24 1.94 82.41 o
-2 18 1 46428.98 43176.72 1858.42 o
1 18 1 13724.99 13852.71 593.30 o
4 18 1 6420.53 6090.69 634.76 o
7 18 1 3194.81 2989.94 321.94 o
10 18 1 1965.31 2433.41 163.02 o
13 18 1 329.50 0.00 233.57 o
-31 19 1 1230.56 725.31 195.02 o
-28 19 1 4377.27 3458.56 267.19 o
-25 19 1 9142.47 8805.68 585.01 o
-22 19 1 12282.55 13331.38 308.50 o
-19 19 1 52.26 131.28 82.53 o
-16 19 1 10355.37 11780.32 833.99 o
-13 19 1 28.91 33.25 101.58 o
-10 19 1 101005.40 109249.84 2658.43 o
-7 19 1 27035.62 28501.89 883.51 o
-4 19 1 14237.05 13357.95 709.72 o
-1 19 1 7510.46 6610.72 626.56 o
2 19 1 1376.25 1728.68 260.78 o
5 19 1 3003.32 2960.63 268.47 o
8 19 1 145.54 0.00 137.71 o
11 19 1 503.72 667.38 247.96 o
14 19 1 1251.26 633.03 488.43 o
-33 20 1 2082.30 3004.29 533.85 o
-30 20 1 546.52 592.92 171.84 o
-27 20 1 3288.29 3755.23 391.08 o
-24 20 1 1960.86 1837.13 172.37 o
-21 20 1 11684.15 9748.83 378.42 o
-18 20 1 5520.38 5603.00 380.02 o
-15 20 1 12803.93 14066.68 744.67 o
-12 20 1 8296.04 8636.16 220.30 o
-9 20 1 124785.18 130726.41 2389.41 o
-6 20 1 87.51 246.31 102.46 o
-3 20 1 25967.26 23418.86 1086.67 o
0 20 1 1231.54 1502.87 167.76 o
3 20 1 1293.09 1049.70 194.32 o
6 20 1 4169.36 3881.78 214.56 o
9 20 1 35.75 33.58 124.61 o
12 20 1 1.52 707.17 384.75 o
-32 21 1 1033.46 1060.12 426.78 o
-29 21 1 96.67 313.71 164.30 o
-26 21 1 1913.73 1527.15 185.87 o
-23 21 1 3158.97 3593.47 424.62 o
-20 21 1 1618.25 1179.95 240.92 o
-17 21 1 7021.69 9638.28 1108.79 o
-14 21 1 12005.21 13667.64 376.72 o
-11 21 1 55330.48 59299.60 947.84 o
-8 21 1 61157.48 63378.38 880.83 o
-5 21 1 11974.06 11626.58 272.74 o
-2 21 1 5226.11 4981.83 395.97 o
1 21 1 8562.76 7469.86 494.71 o
4 21 1 100.42 0.00 140.36 o
7 21 1 12919.54 13644.64 1426.59 o
10 21 1 849.04 927.64 343.15 o
-31 22 1 198.75 550.92 240.04 o
-28 22 1 648.82 531.00 200.21 o
-25 22 1 200.71 167.71 186.20 o
-22 22 1 4071.54 4928.66 461.12 o
-19 22 1 9688.69 13216.90 1162.42 o
-16 22 1 4606.14 7150.37 651.29 o
-13 22 1 20667.76 20427.39 361.76 o
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