#------------------------------------------------------------------------------
#$Date: 2016-04-03 01:22:08 +0300 (Sun, 03 Apr 2016) $
#$Revision: 181032 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/12/2211293.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_2211293_Fobs
loop_
_publ_author_name
'Hu, Xue-Lei'
'Qiu, Li'
'Sun, Wen-Bing'
'Ng, Seik Weng'
_publ_section_title
;
 [1,4,12,15,18,26,31,39,42,43,44-Undecaazapentacyclo[13.13.13.1^6,10^.1^20,24^.1^33,37^]tetratetraconta-4,6,8,10(44),11,18,20,22,24(43),25,31,33,35,37(42),38-pentadecaene-\k^9^<i>N</i>^4^,<i>N</i>^11^,<i>N</i>^18^,<i>N</i>^26^,<i>N</i>^31^,<i>N</i>^39^,<i>N</i>^42^,<i>N</i>^43^,<i>N</i>^44^]gadolinium(III)
 trichloride trihydrate
;
_journal_coeditor_code           BI2091
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3351
_journal_page_last               m3353
_journal_volume                  62
_journal_year                    2006
_space_group_IT_number           155
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   14.7312
_cell_length_b                   14.7312
_cell_length_c                   16.0431
_exptl_crystal_F_000             1377.00
_reflns_d_resolution_high        0.8107
_cod_data_source_file            bi2091Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' bb in R32'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            454.97
_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'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -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'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+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'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+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 1 0 60632.18 62014.31 618.29 o
-1 2 0 62070.93 64233.85 273.07 o
2 2 0 2317.23 2375.12 127.01 o
0 3 0 67869.47 72133.61 1165.45 o
3 3 0 49977.79 48271.00 535.79 o
-2 4 0 885.59 909.49 338.25 o
1 4 0 14036.48 17127.33 297.86 o
4 4 0 7404.54 8467.21 93.12 o
-1 5 0 10681.27 12989.00 728.41 o
2 5 0 25431.70 24601.46 174.06 o
5 5 0 14488.33 14517.76 362.79 o
-3 6 0 46876.89 44945.91 187.24 o
0 6 0 45278.77 47156.87 172.32 o
3 6 0 17258.26 17029.97 445.63 o
6 6 0 4834.29 4703.02 207.21 o
-2 7 0 25223.07 25137.49 351.48 o
1 7 0 28317.74 28759.84 290.61 o
4 7 0 3644.14 3264.70 205.05 o
7 7 0 2974.17 3145.73 175.50 o
-4 8 0 4849.48 6097.00 249.69 o
-1 8 0 28450.66 29066.30 266.65 o
2 8 0 21515.74 22209.05 243.80 o
5 8 0 13421.53 13662.90 197.64 o
8 8 0 6655.34 7332.73 202.40 o
-3 9 0 17756.24 17218.54 352.28 o
0 9 0 16383.53 16800.21 441.97 o
3 9 0 4059.95 3394.25 110.23 o
6 9 0 3153.60 3104.59 166.82 o
9 9 0 2165.96 2582.87 116.83 o
-5 10 0 13146.04 12794.03 776.25 o
-2 10 0 22602.63 23053.13 188.79 o
1 10 0 8329.49 7505.05 233.76 o
4 10 0 3098.13 3258.22 134.36 o
7 10 0 2245.90 2327.72 195.14 o
-4 11 0 3973.07 3542.83 210.35 o
-1 11 0 8241.90 7845.98 161.85 o
2 11 0 7770.31 7652.12 266.99 o
5 11 0 5915.90 6367.11 102.79 o
-6 12 0 4598.28 4567.55 100.32 o
-3 12 0 4050.13 3921.43 103.56 o
0 12 0 6445.94 6191.82 117.44 o
3 12 0 2077.00 1740.71 63.23 o
-5 13 0 13847.47 14013.43 287.88 o
-2 13 0 7156.84 6838.49 228.90 o
1 13 0 3040.05 3140.82 152.67 o
4 13 0 784.78 802.28 75.09 o
-7 14 0 3589.68 3162.42 50.71 o
-4 14 0 3291.85 3063.79 272.78 o
-1 14 0 3586.03 3496.30 185.09 o
2 14 0 2513.19 2816.55 136.28 o
-6 15 0 3054.82 2959.80 150.24 o
-3 15 0 1715.38 2052.78 187.36 o
0 15 0 3071.91 3349.46 313.87 o
-8 16 0 6789.07 7155.87 141.48 o
-5 16 0 5767.00 6702.44 348.44 o
-2 16 0 2477.31 2622.46 237.96 o
-7 17 0 2709.59 2613.21 118.98 o
-4 17 0 785.31 1781.68 305.48 o
-1 1 1 102536.19 107053.50 1181.09 o
-3 2 1 7729.29 9411.28 529.17 o
0 2 1 38268.82 39312.31 309.24 o
-5 3 1 77895.34 76716.23 178.43 o
-2 3 1 7766.12 9395.87 243.95 o
1 3 1 15277.21 14137.96 67.26 o
-7 4 1 14213.99 14762.04 746.34 o
-4 4 1 15892.88 16343.58 965.22 o
-1 4 1 11568.81 10705.03 236.69 o
2 4 1 19857.36 19905.29 639.99 o
-9 5 1 7264.68 7217.77 369.87 o
-6 5 1 38362.84 38690.70 145.46 o
-3 5 1 73946.68 72630.36 782.77 o
0 5 1 39251.32 42492.00 621.74 o
3 5 1 30770.41 31043.71 693.97 o
-11 6 1 15454.13 15482.48 376.75 o
-8 6 1 19836.10 18651.87 119.76 o
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-2 6 1 18913.10 21450.27 252.80 o
1 6 1 11430.87 11545.58 590.86 o
4 6 1 5273.96 4885.22 246.81 o
-13 7 1 6114.40 6216.43 157.00 o
-10 7 1 9690.84 11267.17 174.25 o
-7 7 1 9063.36 8308.08 733.51 o
-4 7 1 11263.58 11421.21 989.47 o
-1 7 1 9965.51 8740.37 154.41 o
2 7 1 13652.28 13644.50 707.39 o
5 7 1 4024.78 3776.51 125.43 o
-15 8 1 1133.29 1050.81 194.84 o
-12 8 1 5978.88 5477.65 371.05 o
-9 8 1 11373.92 11436.32 676.77 o
-6 8 1 20829.36 19710.28 513.28 o
-3 8 1 31608.18 32115.20 686.88 o
0 8 1 29545.37 29184.41 1015.12 o
3 8 1 16933.79 16937.73 201.59 o
6 8 1 7164.87 6949.36 93.47 o
-17 9 1 1694.40 2078.18 273.37 o
-14 9 1 4788.87 4823.13 151.49 o
-11 9 1 6915.91 7575.91 142.95 o
-8 9 1 11799.51 11021.74 485.02 o
-5 9 1 8696.42 8877.74 289.76 o
-2 9 1 16277.05 15766.00 225.22 o
1 9 1 2826.75 2845.67 146.87 o
4 9 1 3485.19 3430.54 163.09 o
7 9 1 2624.96 2481.94 127.54 o
-16 10 1 3138.26 3044.22 86.47 o
-13 10 1 8602.18 8855.11 174.81 o
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-4 10 1 4592.58 4196.17 29.10 o
-1 10 1 2117.78 1946.31 137.78 o
2 10 1 3413.82 3336.63 119.71 o
5 10 1 4067.92 3781.41 116.70 o
8 10 1 2174.73 2372.85 199.57 o
-18 11 1 853.33 1134.89 196.73 o
-15 11 1 3380.48 3639.21 141.59 o
-12 11 1 5256.84 5073.58 220.39 o
-9 11 1 6777.92 7432.38 122.03 o
-6 11 1 15981.83 16377.69 268.28 o
-3 11 1 17567.89 17456.94 181.77 o
0 11 1 24682.19 24551.43 340.42 o
3 11 1 9023.29 9289.40 248.00 o
6 11 1 4393.17 4419.16 217.13 o
-17 12 1 1315.77 1638.76 404.47 o
-14 12 1 2127.15 1894.39 113.44 o
-11 12 1 4654.29 4727.56 127.07 o
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-5 12 1 4760.46 4209.17 266.80 o
-2 12 1 2832.06 2627.73 404.70 o
1 12 1 3694.31 3603.24 285.32 o
4 12 1 1365.92 1490.94 272.89 o
-16 13 1 4178.00 5010.96 300.35 o
-13 13 1 4935.75 5039.60 208.68 o
-10 13 1 7216.32 6990.53 124.97 o
-7 13 1 5720.54 5421.05 91.57 o
-4 13 1 3081.71 2474.05 256.50 o
-1 13 1 3242.86 3715.78 102.47 o
2 13 1 650.17 1137.60 197.11 o
-15 14 1 1271.93 1669.28 203.70 o
-12 14 1 2578.70 3188.43 231.78 o
-9 14 1 4381.08 4055.37 55.06 o
-6 14 1 7275.31 7020.40 133.48 o
-3 14 1 8639.63 8871.94 184.52 o
0 14 1 5663.90 5485.49 141.37 o
3 14 1 1599.14 1738.71 275.18 o
-14 15 1 1343.01 1645.18 205.06 o
-11 15 1 2758.15 2925.55 373.57 o
-8 15 1 1202.28 1041.61 71.22 o
-5 15 1 4645.80 4140.33 41.76 o
-2 15 1 861.62 1594.05 346.78 o
1 15 1 850.33 1315.21 222.37 o
-13 16 1 4329.81 3757.06 263.31 o
-10 16 1 3081.83 2894.08 181.39 o
-7 16 1 2714.10 2536.80 144.07 o
-4 16 1 1373.46 1145.62 60.46 o
-1 16 1 982.52 1015.22 177.49 o
-12 17 1 1510.01 1985.36 401.79 o
-9 17 1 1736.56 1516.47 374.49 o
-6 17 1 4505.19 4546.11 202.85 o
-3 17 1 1516.47 2183.79 293.67 o
-11 18 1 1057.82 1307.75 93.62 o
0 1 2 26612.69 28642.84 318.08 o
-2 2 2 583.07 801.32 230.08 o
1 2 2 38724.68 37725.85 133.77 o
-4 3 2 7512.16 9084.08 381.75 o
-1 3 2 46020.14 45986.91 220.69 o
2 3 2 28698.89 27257.88 651.58 o
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0 4 2 10453.43 11615.17 348.27 o
3 4 2 3047.06 2814.01 188.76 o
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-5 5 2 54810.70 54907.70 227.56 o
-2 5 2 32622.79 31078.58 376.05 o
1 5 2 22974.64 21426.72 119.80 o
4 5 2 5274.52 4849.73 663.28 o
-10 6 2 6971.68 6170.09 528.92 o
-7 6 2 13681.67 12768.62 444.87 o
-4 6 2 32287.16 29872.27 315.48 o
-1 6 2 24062.92 23325.13 579.69 o
2 6 2 28858.96 27910.21 681.44 o
5 6 2 13227.58 13318.11 574.31 o
-12 7 2 6285.56 5896.10 237.04 o
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-3 7 2 2474.78 2075.99 49.86 o
0 7 2 16280.95 15366.92 757.64 o
3 7 2 4257.65 4174.05 86.15 o
6 7 2 6158.09 5830.27 261.15 o
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-11 8 2 15284.66 15254.58 386.24 o
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-2 8 2 29337.62 27967.56 866.99 o
1 8 2 8500.23 8638.45 841.49 o
4 8 2 1163.51 795.72 170.62 o
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2 9 2 3679.94 3828.57 128.18 o
5 9 2 4724.57 3960.96 312.61 o
8 9 2 2317.93 2022.75 74.46 o
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1 11 2 6387.96 5475.10 74.27 o
4 11 2 1507.17 1359.59 186.16 o
-16 12 2 1999.76 1885.12 128.95 o
-13 12 2 803.81 1276.35 184.21 o
-10 12 2 987.80 1964.20 172.83 o
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-9 13 2 2280.26 1950.26 220.64 o
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-3 13 2 2231.94 1892.26 243.71 o
0 13 2 6440.54 6401.12 176.32 o
3 13 2 2865.49 2259.36 336.35 o
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1 14 2 1880.56 1590.26 97.77 o
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-10 15 2 1471.84 1121.88 106.87 o
-7 15 2 2154.29 2036.39 212.80 o
-4 15 2 1678.39 1569.15 142.99 o
-1 15 2 1716.69 1450.80 72.02 o
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-12 16 2 2051.55 2051.76 333.63 o
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-3 16 2 2768.59 2679.06 267.93 o
-11 17 2 2271.06 2609.96 140.65 o
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0 0 3 64779.18 77288.38 287.14 o
1 1 3 474.60 601.70 52.97 o
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2 2 3 25812.42 28197.22 157.56 o
-3 3 3 54847.84 55629.41 667.60 o
0 3 3 206998.06 201519.94 2562.27 o
3 3 3 35638.92 34806.04 167.90 o
-5 4 3 16154.16 16364.83 415.39 o
-2 4 3 29732.27 33798.09 165.55 o
1 4 3 22936.53 22970.68 154.08 o
4 4 3 3934.85 4578.77 205.67 o
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-1 5 3 20863.99 21078.09 95.74 o
2 5 3 14365.52 12821.19 280.92 o
5 5 3 22797.90 23675.58 185.98 o
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-3 6 3 35573.23 34545.30 170.59 o
0 6 3 23825.79 23839.27 659.79 o
3 6 3 12550.69 12214.25 650.14 o
6 6 3 7827.25 7475.33 346.27 o
-11 7 3 8946.57 9094.62 561.46 o
-8 7 3 1582.53 1742.81 185.77 o
-5 7 3 10314.55 11406.12 519.88 o
-2 7 3 12928.98 12807.39 424.30 o
1 7 3 9449.04 9765.97 797.54 o
4 7 3 3459.19 3371.54 66.77 o
7 7 3 1756.55 1745.83 137.33 o
-13 8 3 13823.87 13051.30 94.37 o
-10 8 3 9288.84 9516.06 1153.75 o
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-4 8 3 3447.61 3804.79 139.08 o
-1 8 3 7908.84 8396.28 138.47 o
2 8 3 10152.60 10710.41 362.64 o
5 8 3 6577.83 6369.67 188.44 o
8 8 3 4138.46 3967.51 117.60 o
-15 9 3 1999.21 1660.36 413.17 o
-12 9 3 4151.05 3816.35 159.69 o
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-3 9 3 11919.51 11634.94 1124.80 o
0 9 3 2512.66 2541.17 104.77 o
3 9 3 3731.36 3266.27 69.47 o
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-14 10 3 2054.45 2214.88 294.42 o
-11 10 3 4939.54 5206.65 241.10 o
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1 10 3 9407.89 8723.85 714.11 o
4 10 3 1455.93 1096.94 357.48 o
7 10 3 1171.26 2188.56 261.11 o
-16 11 3 5949.05 6053.78 162.85 o
-13 11 3 6474.55 6032.76 132.56 o
-10 11 3 5385.34 4900.73 157.87 o
-7 11 3 9778.06 11584.88 165.44 o
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-1 11 3 9175.04 11008.32 199.60 o
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-12 12 3 5315.14 5086.58 114.14 o
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-3 12 3 3055.25 2489.40 70.81 o
0 12 3 7059.99 6528.69 726.19 o
3 12 3 1786.85 1840.15 85.76 o
-17 13 3 1825.21 2750.33 216.40 o
-14 13 3 2770.30 2825.00 122.41 o
-11 13 3 6514.33 6353.16 87.69 o
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1 13 3 2565.23 2021.92 50.31 o
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-13 14 3 3531.01 2915.36 30.94 o
-10 14 3 1851.20 1873.06 241.37 o
-7 14 3 2195.26 1754.95 165.61 o
-4 14 3 1854.49 1978.73 172.41 o
-1 14 3 2722.31 2526.95 172.65 o
2 14 3 1800.27 1961.14 361.63 o
-15 15 3 471.85 852.71 108.12 o
-12 15 3 2607.69 3087.37 311.43 o
-9 15 3 1537.40 1630.67 48.79 o
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0 15 3 1671.71 1961.80 126.78 o
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-2 16 3 1697.49 1835.68 166.49 o
-13 17 3 2146.00 2049.22 228.20 o
-10 17 3 1417.74 1583.00 144.93 o
-7 17 3 1571.47 2598.01 452.51 o
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-1 1 4 36709.68 37731.45 594.35 o
-3 2 4 27590.57 27459.17 366.46 o
0 2 4 163448.13 164754.56 640.77 o
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-2 3 4 30902.64 31479.74 748.23 o
1 3 4 34435.65 34930.07 393.49 o
-7 4 4 5641.16 7319.76 571.49 o
-4 4 4 5175.78 5444.67 743.77 o
-1 4 4 38062.39 38726.49 198.18 o
2 4 4 3346.34 4556.64 364.31 o
-9 5 4 11043.92 12087.08 113.71 o
-6 5 4 29303.76 29510.25 439.79 o
-3 5 4 40356.14 41760.42 217.08 o
0 5 4 72079.42 72619.58 357.18 o
3 5 4 33966.00 33589.35 562.76 o
-11 6 4 17599.88 17175.05 699.64 o
-8 6 4 22873.17 24123.81 360.55 o
-5 6 4 29896.80 28877.42 375.24 o
-2 6 4 3689.17 3452.83 604.85 o
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2 7 4 6012.88 6874.70 183.28 o
5 7 4 3814.03 3245.62 121.03 o
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-12 8 4 5555.79 5328.00 386.02 o
-9 8 4 10139.55 10380.88 254.56 o
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-1 5 18 1336.26 1147.21 318.05 o
2 5 18 2582.16 2608.65 212.65 o
-6 6 18 3502.71 3682.30 315.61 o
-3 6 18 3433.79 3663.06 106.70 o
0 6 18 4455.36 4763.57 162.39 o
-5 7 18 2048.95 2224.24 104.65 o
-2 7 18 2800.60 2604.78 150.63 o
-1 1 19 3424.72 3770.89 179.98 o
-3 2 19 1809.49 1850.80 152.20 o
0 2 19 1452.82 1335.84 112.11 o
-5 3 19 2247.76 2040.45 195.20 o
-2 3 19 2022.26 1807.81 129.25 o
1 3 19 1689.51 1582.77 67.36 o
-4 4 19 1646.00 1721.28 245.76 o
-1 4 19 1383.02 1570.13 112.64 o
-3 5 19 2005.06 1855.29 72.84 o