#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/19/2201996.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_2201996_Fobs
loop_
_publ_author_name
'Twamley, Brendan'
'Gupta, O. D.'
'Shreeve, Jean'ne M.'
_publ_section_title
;
 1,7-Dihydro-1,4,7,10-tetraazacyclododecanephosphine oxide iodide
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o734
_journal_page_last               o736
_journal_volume                  59
_journal_year                    2003
_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                   19.3273
_cell_length_b                   19.3273
_cell_length_c                   10.0520
_exptl_crystal_F_000             1530.00
_reflns_d_resolution_high        0.8298
_[local]_cod_data_source_file    fl6031Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 060odg in R32'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            389.40
_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'
'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 4 0 81282.21 84901.07 1227.18 o
4 4 0 49573.16 40728.59 800.88 o
-1 5 0 81015.12 86745.41 1353.38 o
2 5 0 2472.09 2247.27 66.24 o
5 5 0 34738.02 32335.61 661.76 o
0 6 0 109109.30 126999.74 1830.16 o
3 6 0 9956.26 11003.51 223.55 o
6 6 0 48067.55 45609.25 920.69 o
-2 7 0 2299.40 1986.22 68.16 o
1 7 0 24411.66 26301.35 422.88 o
4 7 0 8659.83 11270.11 258.75 o
7 7 0 7361.87 6348.73 245.29 o
-4 8 0 49441.34 42360.45 985.14 o
-1 8 0 24053.11 26260.20 458.03 o
2 8 0 15103.04 13806.39 254.97 o
5 8 0 13633.56 13958.51 317.46 o
8 8 0 324.57 319.12 84.90 o
-3 9 0 10060.54 10772.43 221.92 o
0 9 0 31099.29 35866.62 569.22 o
3 9 0 10161.45 12795.91 250.14 o
6 9 0 3152.72 2525.37 104.31 o
9 9 0 360.99 448.61 374.75 o
-5 10 0 34807.50 32074.67 964.06 o
-2 10 0 15352.23 13636.35 275.18 o
1 10 0 10039.26 10391.08 212.96 o
4 10 0 1664.89 1716.08 95.79 o
7 10 0 7553.64 8144.79 236.84 o
10 10 0 1860.68 2430.84 306.73 o
-4 11 0 8616.04 10929.87 211.89 o
-1 11 0 9642.61 10240.69 245.57 o
2 11 0 6618.23 6594.95 195.05 o
5 11 0 12797.89 12235.39 307.55 o
8 11 0 2087.24 2541.44 213.78 o
11 11 0 1990.22 2005.95 334.46 o
-6 12 0 47861.33 46059.38 1102.57 o
-3 12 0 10171.30 13533.83 284.51 o
0 12 0 60521.94 59912.77 931.23 o
3 12 0 1491.04 1053.21 115.34 o
6 12 0 10749.33 10949.00 329.48 o
9 12 0 4111.31 3987.11 282.70 o
-5 13 0 13825.97 14292.77 336.30 o
-2 13 0 6752.46 6821.25 168.81 o
1 13 0 5001.85 5483.75 166.97 o
4 13 0 6516.32 7134.50 253.98 o
7 13 0 1623.52 1701.38 165.59 o
10 13 0 910.56 676.97 295.24 o
-7 14 0 7454.87 7081.47 491.52 o
-4 14 0 1609.54 1693.67 101.81 o
-1 14 0 4905.03 5217.77 163.70 o
2 14 0 193.03 186.38 106.69 o
5 14 0 992.49 746.20 165.52 o
8 14 0 462.05 380.91 289.99 o
-6 15 0 3102.55 2414.31 146.43 o
-3 15 0 1516.70 1578.77 156.37 o
0 15 0 2536.86 2581.18 135.45 o
3 15 0 950.36 1103.10 186.98 o
6 15 0 3308.51 2849.36 261.91 o
-8 16 0 283.28 194.48 117.61 o
-5 16 0 12846.06 12577.81 327.24 o
-2 16 0 165.35 84.63 101.77 o
1 16 0 8343.78 8652.10 303.81 o
4 16 0 4301.62 3945.89 345.62 o
-7 17 0 7517.66 7929.88 296.55 o
-4 17 0 6503.92 6703.22 259.16 o
-1 17 0 8353.73 8560.87 492.18 o
2 17 0 1023.63 968.89 180.65 o
5 17 0 2897.12 3085.70 280.98 o
-9 18 0 395.14 520.93 157.48 o
-6 18 0 10728.52 11828.17 376.62 o
-3 18 0 980.24 1307.65 137.30 o
0 18 0 5707.73 6090.34 261.16 o
3 18 0 285.75 143.11 274.23 o
-8 19 0 2130.27 2580.07 255.80 o
-5 19 0 942.62 1383.06 144.51 o
-2 19 0 1056.55 796.80 138.77 o
1 19 0 1681.89 1381.56 224.19 o
-10 20 0 1792.10 2196.99 237.51 o
-7 20 0 1597.73 1683.63 167.12 o
-4 20 0 4262.51 4803.79 255.66 o
-1 20 0 1686.76 1797.34 176.29 o
-9 21 0 4073.06 3885.42 213.70 o
-6 21 0 3381.95 2515.97 226.83 o
-3 21 0 279.51 523.59 144.94 o
-11 22 0 2060.93 2025.98 266.84 o
-8 22 0 471.97 623.71 266.94 o
-5 22 0 2881.31 2325.90 186.34 o
-10 23 0 883.26 1094.79 210.06 o
-1 1 1 32003.99 21360.32 415.46 o
-3 2 1 105981.83 117335.10 1975.66 o
0 2 1 4250.54 2968.34 68.14 o
-5 3 1 110979.95 115719.38 2678.06 o
-2 3 1 103958.72 118178.28 1818.64 o
1 3 1 77222.09 65030.36 941.07 o
-7 4 1 56677.30 44157.76 652.53 o
-4 4 1 77951.32 60421.21 845.89 o
-1 4 1 76829.06 63727.14 998.95 o
2 4 1 28310.02 26398.07 408.10 o
-9 5 1 23721.81 21348.82 304.82 o
-6 5 1 21876.20 24214.68 353.70 o
-3 5 1 112039.78 113462.81 1931.76 o
0 5 1 7005.85 6733.73 141.58 o
3 5 1 28498.25 25613.02 407.81 o
-11 6 1 6379.64 5905.12 121.54 o
-8 6 1 14503.18 14844.68 256.42 o
-5 6 1 21896.84 24561.10 458.61 o
-2 6 1 28491.47 25373.76 431.57 o
1 6 1 3219.87 3061.56 81.96 o
4 6 1 8323.78 8965.53 195.96 o
-13 7 1 1599.18 2047.07 71.02 o
-10 7 1 24707.94 23938.14 395.16 o
-7 7 1 4.93 207.51 35.87 o
-4 7 1 56423.64 42722.60 698.22 o
-1 7 1 3228.98 3163.98 92.03 o
2 7 1 27345.97 25922.86 422.05 o
5 7 1 6275.14 7074.31 174.61 o
-15 8 1 12080.06 12304.12 271.91 o
-12 8 1 18238.27 16261.20 317.89 o
-9 8 1 54646.94 55070.73 902.97 o
-6 8 1 14387.35 14487.53 272.89 o
-3 8 1 28628.06 25757.92 409.14 o
0 8 1 45810.28 47563.57 729.22 o
3 8 1 18196.05 16788.44 302.28 o
6 8 1 2321.74 2358.85 87.55 o
-17 9 1 11312.54 11605.16 296.79 o
-14 9 1 14233.74 14640.76 337.48 o
-11 9 1 11212.76 10852.69 246.98 o
-8 9 1 55381.30 54584.98 1048.98 o
-5 9 1 23386.23 21748.37 388.72 o
-2 9 1 27047.54 24769.16 484.93 o
1 9 1 26251.09 27786.52 459.46 o
4 9 1 36896.22 35640.93 694.47 o
7 9 1 7110.90 8890.00 222.83 o
-19 10 1 2880.85 2540.87 177.22 o
-16 10 1 4506.52 4976.12 196.02 o
-13 10 1 21443.31 21054.78 442.80 o
-10 10 1 1378.44 2130.86 83.50 o
-7 10 1 25162.53 23506.82 424.02 o
-4 10 1 8409.09 8796.26 174.76 o
-1 10 1 25961.73 28032.91 465.12 o
2 10 1 4213.88 3999.06 117.43 o
5 10 1 926.25 1077.11 83.84 o
8 10 1 4169.24 3726.73 154.92 o
-21 11 1 682.12 709.49 252.49 o
-18 11 1 161.39 116.56 86.77 o
-15 11 1 3883.80 3897.75 212.83 o
-12 11 1 3116.44 3514.21 132.64 o
-9 11 1 11008.12 10950.07 215.73 o
-6 11 1 6384.55 5998.88 149.20 o
-3 11 1 18353.50 16636.19 329.83 o
0 11 1 37.13 157.79 50.33 o
3 11 1 9477.10 9544.75 213.46 o
6 11 1 575.19 531.57 98.39 o
9 11 1 2804.94 2508.97 220.35 o
-23 12 1 845.93 506.62 264.39 o
-20 12 1 4392.33 4277.53 299.43 o
-17 12 1 3024.69 2600.49 152.21 o
-14 12 1 4019.24 4217.74 172.14 o
-11 12 1 3086.66 3732.74 137.18 o
-8 12 1 17964.91 16116.25 359.82 o
-5 12 1 6234.96 7238.23 182.81 o
-2 12 1 4124.17 4054.33 131.10 o
1 12 1 6386.66 6298.88 189.24 o
4 12 1 8414.46 8960.27 231.80 o
7 12 1 3607.19 3415.63 243.00 o
10 12 1 977.31 1031.61 321.00 o
-22 13 1 4558.98 4822.88 337.03 o
-19 13 1 905.76 535.59 130.28 o
-16 13 1 12435.47 12240.31 422.72 o
-13 13 1 16441.26 15807.21 369.54 o
-10 13 1 21351.79 21503.58 460.99 o
-7 13 1 1672.08 2221.86 142.97 o
-4 13 1 36837.79 34162.55 614.98 o
-1 13 1 6489.98 6457.48 166.46 o
2 13 1 12108.28 11831.48 257.11 o
5 13 1 427.86 271.57 107.10 o
8 13 1 7039.48 7866.25 397.28 o
-21 14 1 2095.07 2453.17 261.85 o
-18 14 1 4621.40 3588.24 215.01 o
-15 14 1 15672.58 16439.58 452.63 o
-12 14 1 4109.30 4410.85 180.59 o
-9 14 1 14284.39 14556.48 401.52 o
-6 14 1 2238.69 2535.89 121.33 o
-3 14 1 9704.24 10096.21 245.30 o
0 14 1 475.26 486.07 69.31 o
3 14 1 8145.45 7834.68 220.68 o
6 14 1 158.71 415.86 193.29 o
-20 15 1 865.05 1115.55 164.42 o
-17 15 1 2793.70 3395.95 210.56 o
-14 15 1 15372.96 17125.87 469.20 o
-11 15 1 4022.88 4110.10 159.64 o
-8 15 1 12036.98 12187.04 360.49 o
-5 15 1 872.77 874.62 97.43 o
-2 15 1 11966.44 11700.32 256.84 o
1 15 1 3013.77 3827.98 163.26 o
4 15 1 4236.75 4385.85 407.34 o
7 15 1 856.39 950.38 314.44 o
-22 16 1 1342.40 1509.67 326.26 o
-19 16 1 4268.77 4508.03 255.49 o
-16 16 1 3180.60 3241.32 219.23 o
-13 16 1 12441.55 12399.77 379.18 o
-10 16 1 4446.53 4745.87 209.28 o
-7 16 1 7131.97 8148.32 283.47 o
-4 16 1 8370.71 8819.97 259.54 o
-1 16 1 3005.96 3577.00 257.85 o
2 16 1 3731.34 3666.63 215.34 o
5 16 1 1514.37 1836.59 359.49 o
-21 17 1 3105.27 3016.66 266.92 o
-18 17 1 1223.40 1036.67 181.76 o
-15 17 1 2838.45 3038.99 178.73 o
-12 17 1 3042.63 2747.13 165.80 o
-9 17 1 11352.83 11486.96 361.80 o
-6 17 1 585.86 277.61 92.44 o
-3 17 1 8200.61 8137.67 252.25 o
0 17 1 362.64 241.63 104.89 o
3 17 1 3354.40 3630.98 288.49 o
-20 18 1 1066.40 1397.07 191.75 o
-17 18 1 1253.96 970.15 139.41 o
-14 18 1 4618.77 3634.57 331.94 o
-11 18 1 156.48 90.29 191.52 o
-8 18 1 4231.14 4080.80 287.85 o
-5 18 1 395.42 323.73 109.18 o
-2 18 1 3771.50 3552.06 191.48 o
1 18 1 588.40 291.57 150.21 o
-19 19 1 254.24 210.82 197.92 o
-16 19 1 4297.11 4220.80 221.79 o
-13 19 1 882.31 933.18 138.15 o
-10 19 1 2892.18 2368.70 192.27 o
-7 19 1 3617.59 3061.82 210.73 o
-4 19 1 4242.78 4381.51 215.59 o
-1 19 1 570.27 525.43 136.97 o
2 19 1 1744.78 1241.08 235.95 o
-18 20 1 1037.46 878.92 165.39 o
-15 20 1 849.07 599.89 133.95 o
-12 20 1 4376.02 4610.84 365.03 o
-9 20 1 2792.70 2385.44 171.01 o
-6 20 1 147.76 248.17 146.21 o
-3 20 1 3303.28 3360.92 316.25 o
0 20 1 2645.22 2136.03 223.94 o
-17 21 1 3015.83 2827.83 195.72 o
-14 21 1 2132.63 2533.38 233.61 o
-11 21 1 666.95 823.48 146.92 o
-8 21 1 7055.63 7842.59 420.23 o
-5 21 1 1493.11 1764.35 367.40 o
-2 21 1 1786.89 1946.35 307.64 o
-16 22 1 1357.53 1706.04 180.68 o
-13 22 1 4541.43 4797.06 246.71 o
-10 22 1 995.92 1202.85 191.68 o
-7 22 1 907.18 1130.51 177.12 o
-12 23 1 877.92 493.37 177.69 o
-9 23 1 1521.47 990.55 222.60 o
0 1 2 85210.56 105660.11 1981.94 o
1 2 2 34400.45 33936.55 502.33 o
-4 3 2 61109.74 70237.66 1202.57 o
-1 3 2 34324.99 34120.66 675.51 o
2 3 2 36437.35 38868.99 579.23 o
-6 4 2 14472.31 16170.28 280.76 o
-3 4 2 60872.42 68237.13 986.96 o
0 4 2 30086.06 31948.75 481.05 o
3 4 2 18016.81 16433.99 271.43 o
-8 5 2 19972.96 21310.59 371.60 o
-5 5 2 82807.45 90213.99 1297.11 o
-2 5 2 36537.56 41311.27 620.34 o
1 5 2 47077.52 48504.96 726.38 o
4 5 2 21945.45 23194.58 377.58 o
-10 6 2 16469.79 15414.56 255.48 o
-7 6 2 8346.70 5661.81 118.50 o
-4 6 2 14338.93 15879.11 293.26 o
-1 6 2 46866.43 46586.64 758.47 o
2 6 2 2654.48 3529.39 92.01 o
5 6 2 28445.46 28871.93 509.84 o
-12 7 2 8052.97 7055.95 164.74 o
-9 7 2 55707.27 50467.36 762.81 o
-6 7 2 8170.32 5854.47 119.53 o
-3 7 2 18234.39 16465.58 281.02 o
0 7 2 41646.32 37764.24 587.95 o
3 7 2 20329.72 20941.38 355.93 o
6 7 2 6434.09 6055.32 251.67 o
-14 8 2 4775.12 4430.74 144.06 o
-11 8 2 2623.70 3430.52 83.29 o
-8 8 2 20079.90 26332.47 427.22 o
-5 8 2 19875.76 21671.19 394.60 o
-2 8 2 2698.03 3799.20 109.62 o
1 8 2 7806.23 7903.32 168.08 o
4 8 2 16793.27 19370.41 343.71 o
7 8 2 6595.86 5935.08 177.35 o
-16 9 2 10273.22 9547.23 241.15 o
-13 9 2 18930.74 20205.68 394.58 o
-10 9 2 16893.90 19442.93 363.84 o
-7 9 2 55432.38 49662.77 816.39 o
-4 9 2 21816.56 22622.20 451.57 o
-1 9 2 7640.09 7639.40 179.52 o
2 9 2 409.60 424.62 74.68 o
5 9 2 17841.42 19754.26 481.74 o
8 9 2 6430.15 6468.86 193.10 o
-18 10 2 292.72 438.12 137.42 o
-15 10 2 18456.14 17033.64 683.22 o
-12 10 2 3675.97 4274.32 161.03 o
-9 10 2 17143.57 19493.61 406.38 o
-6 10 2 16366.33 15450.58 386.09 o
-3 10 2 20374.78 20829.04 392.02 o
0 10 2 29515.85 28162.36 472.81 o
3 10 2 794.14 905.74 84.53 o
6 10 2 7549.73 6310.04 205.23 o
9 10 2 6727.76 6676.38 254.70 o
-20 11 2 3487.54 3357.45 217.54 o
-17 11 2 3177.97 3114.28 197.83 o
-14 11 2 2846.83 2393.98 179.46 o
-11 11 2 12873.05 13784.32 400.99 o
-8 11 2 2608.71 3585.57 153.05 o
-5 11 2 28569.53 28421.03 573.05 o
-2 11 2 455.73 439.02 62.15 o
1 11 2 16108.60 18316.33 340.23 o
4 11 2 7328.43 7407.90 200.77 o
7 11 2 611.44 866.19 96.97 o
10 11 2 1587.99 1369.55 207.06 o
-22 12 2 2328.98 2473.90 333.40 o
-19 12 2 2675.87 2994.55 210.96 o
-16 12 2 8947.46 8980.94 485.22 o
-13 12 2 23916.38 24455.98 1281.64 o
-10 12 2 3560.40 3882.75 137.12 o
-7 12 2 7912.25 6910.50 199.57 o
-4 12 2 16916.42 20134.46 394.85 o
-1 12 2 15956.95 18262.08 341.78 o
2 12 2 5282.61 5900.84 158.90 o
5 12 2 6403.38 7018.76 352.09 o
8 12 2 5973.37 5616.94 347.32 o
-21 13 2 3654.94 3253.13 227.38 o
-18 13 2 6834.74 7229.09 363.59 o
-15 13 2 104.72 480.53 119.13 o
-12 13 2 23798.39 24571.54 694.48 o
-9 13 2 19080.06 20154.02 581.45 o
-6 13 2 6544.20 6220.61 197.16 o
-3 13 2 829.69 841.17 73.90 o
0 13 2 21029.72 21030.22 390.97 o
3 13 2 3488.80 2952.59 126.92 o
6 13 2 3290.66 3729.36 197.32 o
9 13 2 940.19 810.55 308.70 o
-20 14 2 880.05 750.25 174.86 o
-17 14 2 1067.16 944.72 232.81 o
-14 14 2 3903.90 4406.73 202.82 o
-11 14 2 2921.63 2379.94 142.42 o
-8 14 2 4884.20 4315.65 160.40 o
-5 14 2 17686.50 18917.86 389.34 o
-2 14 2 5397.92 5828.24 176.76 o
1 14 2 669.63 473.08 120.99 o
4 14 2 1355.81 1509.60 120.40 o
7 14 2 1650.00 1536.14 212.76 o
-22 15 2 3629.89 3509.96 303.83 o
-19 15 2 2260.78 2541.76 203.19 o
-16 15 2 4433.82 3547.65 215.01 o
-13 15 2 128.60 281.87 107.26 o
-10 15 2 18244.38 17141.55 464.60 o
-7 15 2 6638.15 5507.51 285.15 o
-4 15 2 7301.33 7273.23 202.30 o
-1 15 2 612.52 398.44 71.46 o
2 15 2 3425.02 3598.95 147.27 o
5 15 2 1730.09 1967.67 216.86 o
-21 16 2 5163.58 4062.12 277.97 o
-18 16 2 2136.51 2163.69 226.67 o
-15 16 2 4359.33 3554.82 189.77 o
-12 16 2 9091.63 9633.81 321.59 o
-9 16 2 10237.25 9842.71 321.86 o
-6 16 2 7489.90 6488.74 218.67 o
-3 16 2 3477.92 2961.52 131.94 o
0 16 2 15293.01 13575.45 297.57 o
3 16 2 1076.81 952.45 162.98 o
6 16 2 2689.51 2943.11 267.04 o
-20 17 2 848.93 814.67 172.97 o
-17 17 2 12310.49 12549.16 467.84 o
-14 17 2 1083.53 782.18 134.80 o
-11 17 2 3123.45 3140.53 176.08 o
-8 17 2 6527.61 6835.77 262.39 o
-5 17 2 6475.01 7333.30 266.10 o
-2 17 2 3461.84 3709.83 165.55 o
1 17 2 1156.10 1166.13 161.95 o
4 17 2 4460.79 4575.10 264.47 o
-19 18 2 493.45 628.48 231.68 o
-16 18 2 2190.44 2373.02 177.35 o
-13 18 2 6848.83 7473.56 287.12 o
-10 18 2 272.59 336.64 115.74 o
-7 18 2 640.05 826.38 120.37 o
-4 18 2 1349.65 1350.75 117.44 o
-1 18 2 1108.55 1083.25 137.28 o
2 18 2 161.63 433.59 193.07 o
-18 19 2 486.91 559.46 213.87 o
-15 19 2 2241.89 2014.10 172.43 o
-12 19 2 2751.79 3032.66 185.46 o
-9 19 2 6664.61 7226.81 341.32 o
-6 19 2 3251.11 3281.54 187.59 o
-3 19 2 1080.70 1023.40 127.29 o
0 19 2 2952.70 3551.88 302.64 o
-17 20 2 834.05 1116.90 156.10 o
-14 20 2 859.08 761.72 138.48 o
-11 20 2 3463.76 3575.02 207.63 o
-8 20 2 5960.06 5495.77 318.72 o
-5 20 2 1705.05 1680.70 141.77 o
-2 20 2 172.83 448.30 193.36 o
-16 21 2 5120.01 4507.83 244.65 o
-13 21 2 3612.83 3340.28 208.51 o
-10 21 2 1621.92 1138.99 153.50 o
-7 21 2 1673.46 1146.40 216.01 o
-4 21 2 4428.24 4347.48 234.12 o
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