#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201632.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_2201632_Fobs
loop_
_publ_author_name
'Kemmitt, Tim'
'Gainsford, Graeme J.'
'Steel, Peter J.'
'Wikaira, Jan'
_publ_section_title
;
 Four-centre hydrogen bonds: a triethanolamine--triethanolamine oxide
 complex
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o851
_journal_page_last               o852
_journal_volume                  58
_journal_year                    2002
_space_group_IT_number           146
_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                   12.0649
_cell_length_b                   12.0649
_cell_length_c                   9.6331
_exptl_crystal_F_000             516.00
_reflns_d_resolution_high        0.8007
_[local]_cod_data_source_file    tk6067Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title
' ggrrh in R3  ActaE FIX H's final (neutral molecules)  Merged friedels'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            121.34
_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'
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
-1 2 0 7121.23 6846.61 497.96 o
0 3 0 5172.26 4024.68 792.24 o
-2 4 0 3130.94 2604.35 305.28 o
-4 5 0 6194.36 5412.84 799.23 o
-1 5 0 2865.12 2327.45 489.21 o
-3 6 0 406.25 413.42 48.38 o
0 6 0 1487.70 1365.41 236.15 o
-5 7 0 397.52 391.87 50.07 o
-2 7 0 167.74 162.89 22.01 o
-7 8 0 910.10 892.74 113.08 o
-4 8 0 190.46 189.28 18.97 o
-1 8 0 598.81 582.16 92.69 o
-6 9 0 1069.85 1026.69 102.90 o
-3 9 0 676.83 692.10 91.96 o
0 9 0 335.74 319.22 47.17 o
-8 10 0 382.28 394.83 62.42 o
-5 10 0 1259.60 1489.68 68.84 o
-2 10 0 392.02 424.34 86.25 o
-10 11 0 175.06 187.89 23.62 o
-7 11 0 436.57 406.87 65.17 o
-4 11 0 77.39 98.83 16.98 o
-1 11 0 124.13 119.23 20.36 o
-9 12 0 215.93 261.29 50.90 o
-6 12 0 141.64 154.98 18.11 o
-3 12 0 6.55 7.39 19.31 o
0 12 0 3.39 9.10 21.70 o
-11 13 0 50.32 51.41 22.18 o
-8 13 0 86.57 85.92 20.81 o
-5 13 0 1.54 7.25 20.23 o
-2 13 0 60.62 74.16 27.09 o
-10 14 0 49.08 51.97 24.84 o
-7 14 0 101.26 135.47 30.67 o
-4 14 0 17.85 13.42 24.64 o
-1 1 1 1969.67 1659.62 354.11 o
-3 2 1 7114.47 4414.33 1400.34 o
0 2 1 534.65 534.21 26.00 o
-5 3 1 3663.31 2489.82 518.64 o
-2 3 1 7994.53 7106.71 786.40 o
1 3 1 140.40 141.44 33.10 o
-7 4 1 1154.55 934.23 164.73 o
-4 4 1 593.96 477.03 65.25 o
-1 4 1 10376.04 10796.43 797.40 o
2 4 1 1491.23 1283.75 205.69 o
-9 5 1 405.85 411.54 61.91 o
-6 5 1 800.22 635.35 114.17 o
-3 5 1 607.24 551.82 46.76 o
0 5 1 8946.51 7203.16 1685.72 o
3 5 1 247.11 249.46 43.28 o
-11 6 1 829.21 1062.41 53.11 o
-8 6 1 229.43 204.21 36.42 o
-5 6 1 2067.84 1852.35 230.02 o
-2 6 1 162.66 171.05 18.87 o
1 6 1 22.83 26.95 9.20 o
4 6 1 493.17 463.72 41.28 o
-13 7 1 8.14 -19.35 19.35 o
-10 7 1 483.84 557.45 67.10 o
-7 7 1 84.34 87.63 10.39 o
-4 7 1 794.27 739.40 117.92 o
-1 7 1 2.54 10.39 8.96 o
2 7 1 106.26 121.15 26.30 o
5 7 1 1.03 -3.56 17.24 o
-12 8 1 188.86 213.97 57.45 o
-9 8 1 545.55 547.71 71.02 o
-6 8 1 753.08 724.33 59.87 o
-3 8 1 275.39 287.95 32.35 o
0 8 1 102.90 114.38 21.96 o
3 8 1 83.37 107.74 26.87 o
6 8 1 0.95 18.61 23.08 o
-14 9 1 71.73 56.33 24.62 o
-11 9 1 196.26 194.72 27.35 o
-8 9 1 13.80 12.72 11.68 o
-5 9 1 1659.07 1724.22 185.45 o
-2 9 1 312.70 270.75 57.08 o
1 9 1 321.54 357.61 59.04 o
4 9 1 21.38 42.02 21.66 o
-13 10 1 71.78 61.66 21.22 o
-10 10 1 436.83 452.75 42.08 o
-7 10 1 104.58 103.11 14.02 o
-4 10 1 52.50 58.72 24.76 o
-1 10 1 108.01 113.64 21.66 o
2 10 1 80.44 82.82 33.37 o
-12 11 1 17.33 12.02 19.61 o
-9 11 1 28.23 36.95 15.51 o
-6 11 1 82.18 112.28 15.90 o
-3 11 1 97.37 72.52 23.22 o
0 11 1 9.69 2.98 18.50 o
3 11 1 12.89 16.84 25.28 o
-11 12 1 33.62 25.61 18.54 o
-8 12 1 14.65 34.40 18.57 o
-5 12 1 92.00 109.59 29.44 o
-2 12 1 27.24 24.14 17.66 o
1 12 1 32.15 23.54 26.32 o
-10 13 1 59.72 58.93 25.17 o
-7 13 1 47.79 35.61 28.14 o
-4 13 1 89.97 95.56 21.91 o
-1 13 1 4.59 12.31 24.26 o
-9 14 1 25.32 19.91 23.00 o
-6 14 1 125.34 142.81 24.35 o
-3 14 1 126.39 143.00 42.17 o
-8 15 1 58.53 35.27 50.46 o
0 1 2 10704.58 10779.28 110.61 o
-2 2 2 14724.26 13367.54 1802.70 o
1 2 2 34.10 41.37 6.28 o
-4 3 2 703.12 477.63 95.53 o
-1 3 2 8115.32 8813.82 455.67 o
2 3 2 11.84 10.37 5.78 o
-6 4 2 715.98 545.01 73.70 o
-3 4 2 97.23 81.36 14.05 o
0 4 2 2002.09 1941.70 79.44 o
3 4 2 2131.96 1750.14 308.91 o
-8 5 2 116.53 104.23 12.11 o
-5 5 2 3148.64 2543.44 189.17 o
-2 5 2 1329.51 1369.77 71.82 o
1 5 2 312.43 272.91 54.37 o
4 5 2 705.79 725.39 133.70 o
-10 6 2 98.46 108.87 15.84 o
-7 6 2 84.66 89.70 15.12 o
-4 6 2 1496.52 1469.32 140.64 o
-1 6 2 1894.71 1967.04 93.53 o
2 6 2 547.87 550.37 78.64 o
5 6 2 6.15 -3.55 15.64 o
-12 7 2 25.45 -4.45 16.93 o
-9 7 2 218.28 209.12 31.48 o
-6 7 2 93.13 111.37 16.73 o
-3 7 2 943.20 1009.28 53.61 o
0 7 2 34.20 33.85 13.45 o
3 7 2 1186.98 1197.87 236.64 o
6 7 2 0.63 -9.39 20.88 o
-14 8 2 121.81 145.46 46.68 o
-11 8 2 346.94 358.76 56.23 o
-8 8 2 809.41 867.27 85.05 o
-5 8 2 755.39 783.43 85.33 o
-2 8 2 772.16 794.49 61.40 o
1 8 2 35.22 29.05 13.65 o
4 8 2 7.75 7.52 26.69 o
-13 9 2 17.18 -8.04 21.51 o
-10 9 2 420.68 446.28 82.00 o
-7 9 2 888.64 888.57 87.46 o
-4 9 2 178.44 230.60 26.67 o
-1 9 2 463.30 512.90 84.08 o
2 9 2 26.55 10.18 16.93 o
5 9 2 63.56 72.17 24.78 o
-12 10 2 154.89 182.36 43.53 o
-9 10 2 6.17 4.10 18.17 o
-6 10 2 69.07 52.70 13.15 o
-3 10 2 61.32 56.59 15.13 o
0 10 2 98.33 89.53 16.94 o
3 10 2 19.85 -21.99 21.99 o
-14 11 2 11.14 25.21 29.71 o
-11 11 2 62.45 62.75 19.37 o
-8 11 2 145.37 140.12 21.37 o
-5 11 2 54.21 61.74 18.33 o
-2 11 2 181.89 176.25 38.84 o
1 11 2 77.52 73.81 20.98 o
-13 12 2 48.33 72.55 31.13 o
-10 12 2 56.16 27.48 18.26 o
-7 12 2 288.98 328.20 44.76 o
-4 12 2 100.35 128.42 30.73 o
-1 12 2 13.78 21.54 21.40 o
-12 13 2 5.12 18.16 24.83 o
-9 13 2 11.48 17.72 21.48 o
-6 13 2 167.81 238.01 35.04 o
-3 13 2 2.50 -22.06 22.06 o
-11 14 2 46.46 26.45 33.56 o
-8 14 2 48.50 43.23 31.47 o
-5 14 2 54.57 53.25 24.02 o
0 0 3 8166.24 8648.84 94.31 o
1 1 3 329.87 286.56 128.65 o
-1 2 3 287.40 262.62 16.30 o
2 2 3 1362.32 1244.49 127.23 o
-3 3 3 371.06 394.59 34.89 o
0 3 3 1099.86 1013.12 75.11 o
3 3 3 783.63 567.04 140.89 o
-5 4 3 26.43 21.44 9.49 o
-2 4 3 4256.06 4435.96 386.15 o
1 4 3 1154.00 1120.31 64.46 o
4 4 3 349.63 320.72 80.67 o
-7 5 3 274.86 227.66 45.45 o
-4 5 3 1101.40 1016.48 64.08 o
-1 5 3 747.57 808.46 18.78 o
2 5 3 555.92 449.38 135.87 o
5 5 3 80.09 92.94 17.98 o
-9 6 3 199.34 176.25 41.14 o
-6 6 3 43.60 47.14 9.32 o
-3 6 3 2187.84 2088.70 152.84 o
0 6 3 187.36 197.50 16.45 o
3 6 3 444.00 396.72 94.68 o
6 6 3 136.98 123.02 21.14 o
-11 7 3 180.19 171.42 16.65 o
-8 7 3 886.47 831.13 82.56 o
-5 7 3 16.02 25.92 7.95 o
-2 7 3 2876.72 3111.92 93.06 o
1 7 3 265.04 240.08 79.99 o
4 7 3 68.43 59.54 17.60 o
7 7 3 25.36 32.69 23.77 o
-13 8 3 25.90 14.27 22.00 o
-10 8 3 421.99 441.28 31.05 o
-7 8 3 1013.90 1011.60 122.86 o
-4 8 3 167.83 175.94 20.35 o
-1 8 3 1147.46 1191.75 32.99 o
2 8 3 47.63 47.75 15.77 o
5 8 3 129.79 100.74 31.50 o
-12 9 3 131.82 122.21 21.41 o
-9 9 3 10.14 41.23 15.02 o
-6 9 3 61.39 62.70 14.03 o
-3 9 3 23.07 36.40 12.50 o
0 9 3 296.06 345.14 76.78 o
3 9 3 51.95 72.76 28.03 o
-14 10 3 8.93 24.61 37.23 o
-11 10 3 20.49 34.68 19.58 o
-8 10 3 38.86 50.33 13.35 o
-5 10 3 533.81 570.75 45.31 o
-2 10 3 28.00 52.64 15.67 o
1 10 3 28.48 16.46 18.36 o
4 10 3 68.90 59.03 34.41 o
-13 11 3 2.18 38.17 24.67 o
-10 11 3 39.73 53.55 18.48 o
-7 11 3 137.20 171.51 32.28 o
-4 11 3 43.63 81.51 16.62 o
-1 11 3 139.47 109.57 29.60 o
2 11 3 95.53 131.95 24.52 o
-12 12 3 243.18 269.44 30.04 o
-9 12 3 72.75 74.91 23.90 o
-6 12 3 11.82 8.87 26.05 o
-3 12 3 94.74 108.05 39.64 o
0 12 3 16.17 50.97 23.21 o
-11 13 3 47.99 93.28 35.98 o
-8 13 3 123.87 117.43 30.05 o
-5 13 3 82.42 88.00 28.53 o
-2 13 3 12.57 5.07 38.76 o
-10 14 3 40.99 -16.04 46.17 o
-7 14 3 0.44 19.13 33.85 o
-4 14 3 45.87 29.27 44.95 o
-1 1 4 2992.61 2984.13 76.16 o
-3 2 4 979.84 873.17 178.84 o
0 2 4 761.36 799.30 33.85 o
-5 3 4 2070.34 1864.85 236.83 o
-2 3 4 2481.89 2468.76 40.04 o
1 3 4 540.47 517.91 66.06 o
-7 4 4 664.80 508.09 144.77 o
-4 4 4 380.75 333.28 58.99 o
-1 4 4 422.64 263.27 75.44 o
2 4 4 137.55 130.47 15.59 o
-9 5 4 47.79 53.61 13.60 o
-6 5 4 3.87 0.67 8.63 o
-3 5 4 1397.57 1362.05 127.14 o
0 5 4 1976.67 1939.62 84.58 o
3 5 4 116.67 124.04 35.31 o
-11 6 4 60.29 72.89 16.69 o
-8 6 4 142.45 120.31 17.72 o
-5 6 4 126.28 113.91 9.58 o
-2 6 4 282.89 296.63 23.76 o
1 6 4 117.89 145.67 56.06 o
4 6 4 611.74 534.13 146.54 o
-13 7 4 47.66 11.98 20.52 o
-10 7 4 165.24 149.69 28.74 o
-7 7 4 277.53 242.81 25.01 o
-4 7 4 1476.49 1506.27 54.23 o
-1 7 4 365.44 370.82 39.91 o
2 7 4 221.27 199.47 57.99 o
5 7 4 170.17 155.34 20.81 o
-12 8 4 30.51 16.35 20.80 o
-9 8 4 127.97 120.57 15.80 o
-6 8 4 821.18 802.93 73.92 o
-3 8 4 159.14 190.36 48.53 o
0 8 4 98.21 118.05 35.16 o
3 8 4 214.60 184.75 44.41 o
6 8 4 20.61 2.97 39.07 o
-14 9 4 32.48 30.49 40.54 o
-11 9 4 173.80 168.27 19.70 o
-8 9 4 216.30 239.41 50.19 o
-5 9 4 68.19 65.33 19.10 o
-2 9 4 540.96 573.28 70.54 o
1 9 4 467.24 514.39 129.51 o
4 9 4 27.18 -15.59 30.61 o
-13 10 4 2.99 0.88 24.72 o
-10 10 4 62.80 58.67 18.57 o
-7 10 4 322.07 318.90 79.24 o
-4 10 4 50.89 56.85 21.60 o
-1 10 4 44.03 54.34 16.94 o
2 10 4 23.20 15.72 22.91 o
-12 11 4 38.47 16.71 23.74 o
-9 11 4 27.05 2.23 26.17 o
-6 11 4 54.64 86.49 24.77 o
-3 11 4 23.52 -19.23 34.17 o
0 11 4 6.50 -20.78 20.78 o
-11 12 4 12.57 18.12 33.68 o
-8 12 4 112.56 116.49 24.20 o
-5 12 4 13.21 6.55 26.67 o
-2 12 4 196.72 150.91 98.47 o
-10 13 4 50.28 -6.15 35.48 o
-7 13 4 1.41 14.08 31.00 o
-4 13 4 4.04 -17.39 45.55 o
-6 14 4 47.83 -34.78 48.75 o
0 1 5 112.04 105.29 26.72 o
-2 2 5 2339.55 2298.66 90.84 o
1 2 5 1660.60 1817.53 59.86 o
-4 3 5 396.19 457.86 34.87 o
-1 3 5 2262.23 2317.79 127.13 o
2 3 5 421.95 387.01 77.35 o
-6 4 5 276.94 240.21 52.25 o
-3 4 5 812.86 900.82 37.98 o
0 4 5 312.53 304.31 28.35 o
3 4 5 947.91 898.37 158.60 o
-8 5 5 112.10 77.82 28.15 o
-5 5 5 18.82 6.60 12.94 o
-2 5 5 750.60 881.75 78.62 o
1 5 5 29.57 49.97 13.60 o
4 5 5 89.67 71.17 15.13 o
-10 6 5 194.16 165.46 32.87 o
-7 6 5 277.42 190.31 42.08 o
-4 6 5 152.66 156.96 19.32 o
-1 6 5 13.92 13.39 15.49 o
2 6 5 696.23 759.50 116.80 o
5 6 5 34.91 8.74 19.09 o
-12 7 5 14.55 -1.62 22.62 o
-9 7 5 183.99 194.62 45.06 o
-6 7 5 388.70 355.55 145.35 o
-3 7 5 285.37 315.62 27.14 o
0 7 5 110.25 116.85 16.89 o
3 7 5 306.49 306.92 80.81 o
6 7 5 2.11 4.85 25.87 o
-11 8 5 93.18 33.28 31.78 o
-8 8 5 19.39 30.72 27.86 o
-5 8 5 356.57 318.68 27.47 o
-2 8 5 144.88 155.14 29.53 o
1 8 5 113.02 130.07 22.67 o
4 8 5 83.79 23.58 29.70 o
-13 9 5 0.61 -8.93 25.30 o
-10 9 5 91.16 84.98 19.12 o
-7 9 5 140.28 95.89 34.43 o
-4 9 5 11.20 16.67 22.21 o
-1 9 5 4.00 12.74 30.74 o
2 9 5 59.21 41.26 20.86 o
-12 10 5 54.60 53.01 23.27 o
-9 10 5 298.18 441.51 144.07 o
-6 10 5 383.11 351.37 31.18 o
-3 10 5 27.14 46.54 33.56 o
0 10 5 80.66 32.36 27.15 o
3 10 5 70.39 26.27 25.36 o
-11 11 5 4.78 25.94 30.73 o
-8 11 5 20.98 43.60 35.27 o
-5 11 5 97.36 56.60 39.57 o
-2 11 5 44.91 25.60 40.66 o
1 11 5 14.42 -9.76 33.60 o
-10 12 5 35.13 13.41 33.28 o
-7 12 5 102.28 85.63 39.81 o
-4 12 5 7.81 7.10 41.39 o
-1 12 5 17.94 19.09 44.82 o
-9 13 5 8.67 36.49 46.90 o
-6 13 5 49.32 109.74 51.20 o
-3 13 5 0.33 20.59 34.17 o
1 1 6 1474.48 1643.60 57.86 o
2 2 6 663.95 640.91 42.78 o
-3 3 6 486.52 524.24 44.52 o
0 3 6 581.11 619.02 44.37 o
3 3 6 281.59 288.20 55.62 o
-5 4 6 268.07 261.59 31.40 o
1 4 6 380.68 380.18 40.13 o
4 4 6 135.39 95.16 39.61 o
-7 5 6 246.73 184.86 59.23 o
-4 5 6 1460.36 1633.69 70.12 o
-1 5 6 1317.01 1374.82 59.71 o
2 5 6 380.51 331.15 61.96 o
5 5 6 399.78 338.38 85.79 o
-9 6 6 171.60 121.67 28.29 o
-6 6 6 188.05 122.46 65.45 o
0 6 6 366.92 256.64 66.99 o
3 6 6 530.25 444.88 128.42 o
6 6 6 72.56 55.24 21.92 o
-11 7 6 74.23 44.91 18.45 o
-8 7 6 693.30 566.51 136.54 o
-5 7 6 301.91 360.56 38.14 o
-2 7 6 2212.11 2248.93 81.34 o
1 7 6 220.98 222.39 25.00 o
4 7 6 141.14 97.56 45.82 o
-10 8 6 327.60 306.78 86.41 o
-7 8 6 434.18 548.59 59.26 o
-1 8 6 131.69 81.11 31.00 o
2 8 6 76.44 73.15 20.42 o
-12 9 6 15.69 19.14 24.34 o
-9 9 6 126.52 150.22 40.55 o
-6 9 6 188.49 218.64 38.24 o
-3 9 6 7.07 10.65 33.31 o
0 9 6 82.62 27.44 38.59 o
3 9 6 10.55 -5.68 24.31 o
-11 10 6 119.84 85.90 33.29 o
-8 10 6 97.35 98.74 42.88 o
-2 10 6 7.78 8.94 40.53 o
1 10 6 97.40 25.55 60.39 o
-10 11 6 15.98 27.25 34.58 o
-4 11 6 116.81 101.44 41.16 o
-1 11 6 82.18 135.11 43.12 o
-9 12 6 15.47 4.65 49.84 o
-3 12 6 145.37 175.82 50.97 o
-7 4 7 27.98 18.13 28.05 o
2 4 7 1169.74 1261.11 62.56 o
-9 5 7 178.57 119.93 39.91 o
-6 5 7 9.85 39.55 32.70 o
3 5 7 6.99 -1.06 24.30 o
-11 6 7 72.49 55.75 22.48 o
-8 6 7 49.56 17.66 27.37 o
1 6 7 85.00 175.30 39.94 o
4 6 7 18.22 7.11 21.69 o
-10 7 7 158.61 89.72 27.59 o
-7 7 7 443.28 641.21 68.59 o
2 7 7 75.88 83.38 27.29 o
5 7 7 15.35 16.64 27.43 o
-12 8 7 35.72 19.72 38.46 o
-9 8 7 39.17 59.03 47.89 o
0 8 7 76.79 58.55 36.26 o
3 8 7 29.77 -19.26 25.49 o
-11 9 7 92.60 19.53 37.40 o
1 9 7 36.33 -29.03 41.03 o
-10 10 7 11.54 26.45 56.45 o
-1 10 7 11.72 36.86 43.84 o
-8 5 8 30.08 -18.62 27.68 o
4 5 8 167.05 18.26 31.86 o
-10 6 8 43.59 -7.84 32.21 o
5 6 8 33.79 14.62 34.31 o
3 7 8 6.29 5.88 35.76 o
5 5 9 29.80 -2.82 37.84 o