#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2102894.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_2102894_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                   27.4867
_cell_length_b                   27.4867
_cell_length_c                   9.3972
_exptl_crystal_F_000             3348.00
_reflns_d_resolution_high        0.8109
_[local]_cod_data_source_file    bm5045CN~Isup13.hkl
_[local]_cod_data_source_block   CN~I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' s92 in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            867.88
_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
-4 5 0 42159.33 36339.89 5959.17 o
-1 5 0 9107.04 9065.44 618.08 o
-3 6 0 172170.27 171926.88 3512.48 o
0 6 0 304978.53 271716.81 13020.13 o
-5 7 0 44102.40 49503.10 2546.04 o
-2 7 0 8605.55 8254.57 550.84 o
-4 8 0 127828.92 127775.57 2331.51 o
-1 8 0 114539.91 102439.25 4745.36 o
-6 9 0 16358.48 16614.64 743.50 o
-3 9 0 71733.77 76020.81 10191.84 o
0 9 0 411.97 341.85 115.03 o
-8 10 0 4795.75 4700.00 413.94 o
-5 10 0 159249.16 163401.81 4124.63 o
-2 10 0 30220.73 28586.64 2219.98 o
-7 11 0 199141.77 196570.48 4983.52 o
-4 11 0 5.36 156.34 356.43 o
-1 11 0 35709.63 30605.47 1053.26 o
-9 12 0 298124.28 291219.72 11772.27 o
-6 12 0 117736.43 129614.95 3228.23 o
-3 12 0 121676.05 116885.16 7386.18 o
0 12 0 1119.10 991.52 212.24 o
-8 13 0 245417.16 246876.36 5669.65 o
-2 13 0 69790.14 64430.43 1764.86 o
-13 14 0 3950.90 5196.57 900.79 o
-10 14 0 294921.47 316745.31 11403.29 o
-4 14 0 73730.57 53380.88 3638.81 o
-1 14 0 103932.89 112943.38 5053.19 o
-12 15 0 11545.77 12466.91 1108.17 o
-3 15 0 55289.91 56369.10 3616.54 o
0 15 0 29721.24 29693.41 2181.51 o
-14 16 0 8143.72 8127.39 1141.38 o
-11 16 0 34340.79 39117.25 2432.63 o
-8 16 0 744.82 1036.35 180.95 o
-2 16 0 63.98 149.02 298.77 o
-16 17 0 36156.59 39550.63 2320.03 o
-13 17 0 28883.97 27524.40 1984.66 o
-4 17 0 37048.50 38607.72 1549.66 o
-1 17 0 9613.56 10607.00 769.56 o
-12 18 0 115.95 0.00 693.42 o
-9 18 0 25672.65 26549.89 1282.33 o
-3 18 0 7339.23 6594.02 636.31 o
0 18 0 842.16 819.15 221.97 o
-5 19 0 41861.37 34812.16 2146.27 o
-2 19 0 40729.38 41220.32 1098.03 o
-19 20 0 1930.94 1905.08 495.24 o
-10 20 0 34382.10 31628.82 2400.22 o
-7 20 0 13644.48 5659.35 6044.71 o
-4 20 0 100332.86 99502.99 2628.65 o
-1 20 0 36486.41 37081.51 1487.58 o
-12 21 0 48.24 473.08 621.32 o
-9 21 0 21922.15 19512.77 1379.33 o
-6 21 0 16683.71 15938.38 1133.36 o
-3 21 0 171728.41 180997.00 4333.75 o
0 21 0 28375.63 25415.82 6843.84 o
-17 22 0 1449.30 1295.36 592.86 o
-11 22 0 42638.19 43997.89 3103.36 o
-8 22 0 412.14 410.82 264.64 o
-5 22 0 82849.38 84052.09 2229.54 o
-2 22 0 17341.68 17828.12 838.82 o
-19 23 0 92.42 0.00 816.89 o
-16 23 0 64013.57 70372.81 4347.62 o
-13 23 0 585.04 93.87 628.07 o
-10 23 0 9285.71 8918.26 591.02 o
-7 23 0 48558.91 51041.11 2670.31 o
-4 23 0 71052.82 75294.01 2576.32 o
-1 23 0 10423.25 8882.23 1173.56 o
-21 24 0 67372.66 77074.77 3075.69 o
-15 24 0 73461.06 79346.78 3011.92 o
-12 24 0 52.81 550.09 445.90 o
-9 24 0 12572.64 12896.13 895.55 o
-6 24 0 19017.65 20348.32 899.28 o
-3 24 0 42644.68 46832.98 1289.63 o
0 24 0 597.98 1297.51 882.88 o
-23 25 0 9601.93 8012.36 807.78 o
-20 25 0 55.03 0.00 673.62 o
-17 25 0 89112.98 97133.00 3484.25 o
-14 25 0 25165.24 26011.34 1027.30 o
-11 25 0 33855.23 30890.49 1745.18 o
-8 25 0 15499.72 14108.85 2034.69 o
-5 25 0 3091.79 2554.66 479.23 o
-2 25 0 3453.11 2898.28 697.60 o
-25 26 0 8732.18 5833.06 1000.04 o
-22 26 0 4718.98 4299.01 1063.05 o
-19 26 0 16988.09 16670.34 1364.60 o
-16 26 0 72832.54 77677.31 3302.89 o
-13 26 0 1.16 0.00 537.92 o
-10 26 0 2602.24 2315.63 313.64 o
-7 26 0 48.57 349.44 362.28 o
-4 26 0 12644.56 12311.86 915.34 o
-1 26 0 3363.84 3224.70 680.34 o
-24 27 0 25614.11 27381.56 1541.03 o
-21 27 0 302.01 1004.44 659.72 o
-18 27 0 71453.45 72816.45 2641.25 o
-15 27 0 583.21 758.91 642.49 o
-12 27 0 17371.47 16001.73 1095.83 o
-9 27 0 11236.11 12935.44 814.68 o
-6 27 0 23404.16 23776.83 1152.94 o
-3 27 0 30151.07 29476.29 1491.72 o
0 27 0 46.25 1153.99 669.34 o
-26 28 0 10821.02 9687.51 1064.96 o
-23 28 0 502.39 542.30 1107.26 o
-20 28 0 189.10 695.90 619.99 o
-17 28 0 70537.57 75059.06 2767.26 o
-14 28 0 4724.27 4289.67 666.71 o
-11 28 0 16298.04 17730.31 870.44 o
-8 28 0 7274.23 7684.66 615.53 o
-5 28 0 48.81 99.05 449.85 o
-2 28 0 9894.87 10013.22 1229.36 o
-28 29 0 9252.14 6453.28 989.83 o
-25 29 0 3153.07 3152.10 1143.74 o
-22 29 0 4783.85 4369.36 822.62 o
-19 29 0 7328.84 7354.76 1098.39 o
-16 29 0 2479.02 1778.89 950.27 o
-13 29 0 16226.01 16286.88 1665.64 o
-10 29 0 131.01 337.53 359.85 o
-7 29 0 9627.91 10009.08 801.51 o
-4 29 0 21322.71 21418.53 1928.65 o
-1 29 0 17702.21 18089.63 1964.30 o
-27 30 0 11390.90 12820.27 1533.30 o
-24 30 0 11571.71 11504.74 1295.17 o
-21 30 0 338.64 551.29 1378.12 o
-18 30 0 907.01 2149.05 994.67 o
-15 30 0 11932.20 13661.21 1276.52 o
-12 30 0 924.80 1103.59 768.53 o
-9 30 0 2294.85 1636.63 460.01 o
-6 30 0 9670.60 6786.57 1472.93 o
-3 30 0 1496.86 895.35 1499.17 o
-26 31 0 1723.54 1206.32 800.94 o
-23 31 0 12477.50 11659.50 1403.72 o
-20 31 0 2063.41 2565.93 1084.05 o
-17 31 0 693.74 299.37 783.56 o
-14 31 0 644.92 511.00 932.98 o
-11 31 0 2520.19 2804.52 814.47 o
-8 31 0 154.58 638.52 1272.07 o
-5 31 0 846.87 1265.87 1277.92 o
-25 32 0 10627.14 9999.34 1951.45 o
-22 32 0 10806.25 11003.51 1712.05 o
-19 32 0 792.56 0.00 837.44 o
-16 32 0 10910.96 10905.83 1579.24 o
-13 32 0 2312.37 2131.04 875.22 o
-10 32 0 5620.35 4925.04 1232.98 o
-7 32 0 5338.59 3432.08 1752.68 o
-21 33 0 478.60 0.00 1491.12 o
-18 33 0 13296.67 12186.31 1888.42 o
-15 33 0 0.26 0.00 989.76 o
-12 33 0 61923.89 63445.15 4220.75 o
-5 3 1 384644.91 375903.72 12379.79 o
-2 3 1 86901.93 73512.95 36967.34 o
1 3 1 7174.02 6784.08 476.38 o
-7 4 1 346413.06 336456.50 15961.03 o
-4 4 1 14257.18 11179.76 2384.18 o
2 4 1 13905.68 14334.96 371.06 o
-9 5 1 67113.89 73737.82 2683.75 o
-6 5 1 429317.00 450517.34 14022.98 o
0 5 1 286269.16 285314.06 8132.25 o
3 5 1 18701.95 21030.93 852.33 o
-11 6 1 2243.02 1926.75 241.74 o
-8 6 1 753212.88 782999.31 23809.87 o
-5 6 1 330757.03 345313.25 6520.30 o
-2 6 1 134686.55 125685.25 3124.73 o
4 6 1 12570.09 14125.96 524.80 o
-13 7 1 19038.85 17927.01 609.44 o
-10 7 1 120190.48 113152.95 9050.72 o
-1 7 1 48323.95 46827.05 1349.93 o
2 7 1 79521.29 54118.01 24190.81 o
5 7 1 115562.22 120677.07 4955.98 o
-15 8 1 55.81 0.00 225.22 o
-12 8 1 997.09 1063.05 174.70 o
-9 8 1 175451.70 165275.22 7310.03 o
-6 8 1 95495.38 101877.46 2098.43 o
3 8 1 123598.41 124913.71 4146.73 o
6 8 1 41571.27 42720.42 2522.54 o
-11 9 1 9402.52 10265.96 866.77 o
-8 9 1 87434.52 80735.98 5259.75 o
-5 9 1 36404.40 36789.91 1517.61 o
1 9 1 5781.69 6588.26 682.08 o
4 9 1 22571.09 21722.71 2248.74 o
-16 10 1 0.54 35.64 307.82 o
-13 10 1 180783.83 175536.31 7391.85 o
-10 10 1 13179.36 14317.91 720.96 o
-7 10 1 4473.13 3670.88 229.78 o
5 10 1 66628.34 73362.77 2583.30 o
-21 11 1 99809.38 82645.30 4247.98 o
-15 11 1 10451.40 9148.88 686.94 o
-12 11 1 61315.34 31432.97 3087.97 o
-6 11 1 139394.00 150897.14 3020.76 o
6 11 1 4361.66 3591.83 835.18 o
-23 12 1 28154.09 32873.70 1779.37 o
-20 12 1 91117.41 79335.90 13331.86 o
-17 12 1 71194.84 73178.07 3194.09 o
-14 12 1 92352.85 91808.68 2169.19 o
-11 12 1 62472.45 59206.88 3422.53 o
-8 12 1 31737.63 30998.79 822.36 o
-5 12 1 3941.84 4145.91 509.53 o
1 12 1 38446.79 37935.36 1915.80 o
7 12 1 4086.56 2725.87 767.13 o
-25 13 1 3559.94 3153.15 931.52 o
-22 13 1 117152.46 132775.44 5997.78 o
-19 13 1 27135.47 25035.07 1471.89 o
-16 13 1 12703.46 10664.51 729.87 o
-10 13 1 44359.59 42559.22 1378.73 o
2 13 1 23140.41 23466.79 1649.29 o
11 13 1 25588.97 25160.28 1229.97 o
-27 14 1 5382.97 5169.51 893.91 o
-24 14 1 11045.83 10144.16 491.28 o
-21 14 1 9.75 162.46 376.96 o
-18 14 1 20431.67 19196.93 1279.90 o
-12 14 1 21874.00 26039.55 1815.36 o
-9 14 1 161707.98 170228.17 4081.06 o
0 14 1 48261.00 52806.20 2103.89 o
3 14 1 21922.10 22676.16 1359.29 o
9 14 1 13059.93 11477.01 1721.39 o
12 14 1 4244.23 3524.01 1034.15 o
-29 15 1 142.19 937.17 892.03 o
-26 15 1 2859.10 3938.38 709.76 o
-23 15 1 955.19 905.60 903.46 o
-20 15 1 14540.31 9146.33 4219.48 o
-17 15 1 2344.02 1909.93 350.61 o
-14 15 1 9368.80 9723.22 1146.24 o
-11 15 1 203.59 458.80 235.72 o
-8 15 1 57628.13 56791.49 2271.64 o
-2 15 1 191557.53 186382.30 4179.94 o
1 15 1 26387.14 28578.59 1439.81 o
10 15 1 71001.35 60237.27 4212.34 o
13 15 1 3614.86 3124.02 763.36 o
-31 16 1 10297.60 11356.65 1410.73 o
-28 16 1 15720.87 15323.55 1112.17 o
-25 16 1 5490.87 5466.31 560.88 o
-22 16 1 13676.84 15048.14 670.36 o
-19 16 1 65920.82 69936.45 1620.48 o
-16 16 1 834.19 324.08 570.29 o
-13 16 1 74983.79 86077.55 4202.62 o
-10 16 1 10556.37 10112.59 579.08 o
-1 16 1 50026.88 52416.09 3069.34 o
2 16 1 56062.09 62388.81 4375.97 o
8 16 1 60.10 0.00 672.30 o
11 16 1 7111.12 7618.67 753.13 o
14 16 1 2495.25 3043.78 1161.90 o
-33 17 1 9114.33 7030.97 1403.25 o
-30 17 1 4157.85 3241.72 913.73 o
-27 17 1 20066.50 20933.54 1073.29 o
-24 17 1 26619.88 27317.60 1034.13 o
-21 17 1 20220.15 20872.80 885.82 o
-18 17 1 1204.76 1323.82 341.27 o
-15 17 1 143699.69 142914.17 4252.84 o
-12 17 1 15643.61 14601.43 683.70 o
-9 17 1 38466.89 41200.43 2424.12 o
-6 17 1 76717.10 96521.73 4894.42 o
-3 17 1 20897.50 20715.59 980.77 o
0 17 1 5730.15 5643.73 787.38 o
6 17 1 30489.75 32267.53 1470.73 o
9 17 1 30912.41 27390.58 2308.36 o
12 17 1 334.61 572.03 709.16 o
15 17 1 37159.19 34268.17 2766.55 o
-32 18 1 308.41 10.34 878.71 o
-29 18 1 3383.52 4468.93 1033.89 o
-26 18 1 2480.49 2143.54 398.17 o
-23 18 1 17495.53 19364.26 832.05 o
-20 18 1 1551.80 1499.66 346.85 o
-14 18 1 173241.94 204550.44 16305.00 o
-11 18 1 1248.47 572.12 868.39 o
-2 18 1 328.74 76.27 262.42 o
1 18 1 861.36 1540.74 763.08 o
4 18 1 2958.63 1984.31 1152.32 o
7 18 1 5046.17 4393.22 780.94 o
10 18 1 4902.40 4662.18 624.71 o
13 18 1 43332.91 44776.21 2986.49 o
-31 19 1 14225.14 15107.00 1422.86 o
-28 19 1 13751.55 13039.50 820.52 o
-25 19 1 16.46 0.00 633.56 o
-22 19 1 27154.07 28133.57 2152.34 o
-19 19 1 37616.37 37123.39 1218.34 o
-13 19 1 38384.64 37155.27 2860.34 o
-10 19 1 32445.53 36750.25 1351.33 o
-7 19 1 26312.92 28717.63 1708.43 o
-4 19 1 2831.77 1670.21 383.16 o
2 19 1 152.05 782.52 774.42 o
5 19 1 1111.35 1874.30 812.50 o
8 19 1 2974.61 2632.88 735.67 o
11 19 1 119.37 0.00 995.66 o
14 19 1 16686.76 15770.24 2198.92 o
-33 20 1 6231.94 6417.68 1532.90 o
-30 20 1 12524.96 13101.80 948.35 o
-27 20 1 10416.28 10462.07 1075.92 o
-24 20 1 3062.30 2724.25 368.61 o
-21 20 1 4349.96 4041.79 474.68 o
-12 20 1 12109.59 11604.81 818.05 o
-9 20 1 77275.35 81279.53 6252.90 o
-3 20 1 15941.40 15840.07 961.82 o
0 20 1 1144.49 392.88 1284.76 o
3 20 1 14222.53 13933.03 933.12 o
6 20 1 8429.61 8931.50 852.81 o
9 20 1 4449.87 4191.91 1286.71 o
12 20 1 11439.75 13079.01 1892.94 o
-32 21 1 6455.96 5595.45 995.37 o
-29 21 1 15434.15 15967.17 1371.14 o
-26 21 1 1220.53 1343.23 468.18 o
-20 21 1 7708.90 6150.83 1134.90 o
-14 21 1 4738.30 3461.51 698.68 o
-8 21 1 7547.67 3827.45 1472.27 o
-5 21 1 76574.06 72821.65 5540.04 o
-2 21 1 24221.12 22968.60 1551.28 o
4 21 1 25882.18 27597.31 2222.01 o
7 21 1 22572.94 21541.82 1702.05 o
10 21 1 771.91 880.08 888.17 o
-31 22 1 2845.53 2279.18 766.29 o
-28 22 1 60829.51 64149.05 4541.46 o
-25 22 1 16784.82 16711.01 1065.79 o
-22 22 1 6203.81 5562.99 383.36 o
-16 22 1 29419.91 33800.18 2296.54 o
-13 22 1 3537.36 2621.50 298.14 o
-10 22 1 9254.09 9563.40 2008.56 o
-7 22 1 8158.72 8640.54 604.42 o
-4 22 1 46814.20 49597.30 2979.37 o
-1 22 1 2937.64 3322.25 764.63 o
2 22 1 49454.86 61263.63 3078.25 o
5 22 1 15820.15 16852.03 1311.52 o
8 22 1 5310.07 4534.42 939.83 o
11 22 1 4154.40 2020.87 1886.30 o
-30 23 1 8081.97 8455.09 712.93 o
-27 23 1 64073.71 49209.54 37951.57 o
-24 23 1 2142.91 2518.71 1195.96 o
-21 23 1 5663.64 4220.44 1180.27 o
-18 23 1 4824.73 5079.11 999.62 o
-15 23 1 550.76 635.90 629.42 o
-12 23 1 36857.66 37469.52 1251.62 o
-9 23 1 64.60 575.21 381.95 o
-6 23 1 180.78 206.24 420.32 o
-3 23 1 270.06 267.39 704.53 o
0 23 1 15784.71 17426.80 1266.12 o
3 23 1 78504.62 81430.81 10270.01 o
6 23 1 3643.84 4612.38 839.10 o
9 23 1 26362.14 24116.82 1987.13 o
-32 24 1 16.39 0.00 2956.74 o
-29 24 1 54063.49 49572.69 13086.53 o
-26 24 1 7950.32 8971.45 1558.59 o
-23 24 1 40852.15 50131.71 4383.26 o
-20 24 1 8465.76 7516.60 1695.47 o
-17 24 1 2186.33 1734.45 744.75 o
-14 24 1 29300.43 33304.21 1619.62 o
-11 24 1 268.28 13.74 259.58 o
-8 24 1 2469.79 2164.17 650.55 o
-5 24 1 9589.30 9847.17 690.23 o
-2 24 1 855.69 744.49 259.56 o
1 24 1 61055.69 72938.09 3136.33 o
4 24 1 121.58 0.00 1063.94 o
7 24 1 13456.79 11993.70 1463.69 o
-31 25 1 25148.20 21972.30 3081.50 o
-28 25 1 10356.99 10237.32 1050.23 o
-25 25 1 1201.96 730.56 645.23 o
-22 25 1 3933.19 3249.78 1318.77 o
-19 25 1 19771.79 20730.65 1137.95 o
-16 25 1 15386.47 13148.67 990.69 o
-13 25 1 12505.74 11172.87 1081.30 o
-10 25 1 105438.41 114825.39 2932.37 o
-7 25 1 3469.51 3858.23 664.05 o
-4 25 1 22477.45 25278.68 1805.64 o
-1 25 1 21434.03 24603.31 3123.61 o
2 25 1 8783.39 10829.48 1386.09 o
5 25 1 8.63 436.79 675.85 o
-30 26 1 12506.27 9144.36 1890.14 o
-27 26 1 1226.38 1231.90 600.65 o
-24 26 1 35793.05 37032.63 6452.98 o
-21 26 1 5942.65 7654.36 1064.28 o
-18 26 1 37928.12 41441.89 1896.89 o
-15 26 1 8448.71 9897.93 707.34 o
-12 26 1 13318.79 14696.86 1117.70 o
-9 26 1 20025.11 21736.00 1029.16 o
-6 26 1 6425.87 6111.22 541.00 o
-3 26 1 17634.87 13667.67 3823.66 o
0 26 1 3591.30 2105.66 697.17 o
3 26 1 195.61 0.00 906.70 o
-29 27 1 3835.85 3363.79 1033.69 o
-26 27 1 8899.41 8540.63 878.43 o
-23 27 1 3321.51 3159.42 631.16 o
-20 27 1 394.12 859.75 856.79 o
-17 27 1 2175.90 2016.35 664.03 o
-14 27 1 42.09 0.00 486.16 o
-11 27 1 126766.91 136408.97 3700.71 o
-8 27 1 25481.87 27939.92 1293.09 o
-5 27 1 4952.53 4696.92 597.99 o
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