#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011446.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_2011446_Fobs
loop_
_publ_author_name
'Farrugia, Louis J.'
'Peacock, Robert D.'
'Stewart, Brian'
_publ_section_title
;
 Lanthanide complexes of 2,2'-oxydiacetate:
 Na~5~[<i>M</i>(C~4~H~4~O~5~)~3~](BF~4~)~2~&#x00B7;6H~2~O (<i>M</i> =
 Nd, Sm or Gd)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e435
_journal_page_last               e436
_journal_volume                  56
_journal_year                    2000
_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                   9.7508
_cell_length_b                   9.7508
_cell_length_c                   28.1770
_exptl_crystal_F_000             1383.00
_reflns_d_resolution_high        0.7116
_[local]_cod_data_source_file    qa0369Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title
' Tri-sodium tris(oxodiacetato)neodymiate(III) Bis(NaBF4) Hexahydrate'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            435.74
_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 41002.46 38747.09 80.22 o
-1 2 0 41075.81 39938.05 1580.09 o
0 3 0 30737.81 28598.89 1408.61 o
-2 4 0 25037.82 26290.95 99.20 o
1 4 0 32193.32 31991.87 120.13 o
-1 5 0 32111.74 31216.99 408.29 o
-3 6 0 37337.21 35758.93 145.34 o
0 6 0 21288.32 20474.55 244.15 o
-2 7 0 15424.10 14944.19 104.99 o
1 7 0 11122.09 11479.91 134.54 o
-4 8 0 24437.65 24299.95 189.35 o
-1 8 0 10442.37 10324.59 93.49 o
-3 9 0 7170.96 7173.73 70.48 o
0 9 0 2254.36 2257.83 124.90 o
-5 10 0 3682.86 3723.06 71.55 o
-2 10 0 6737.17 6677.24 87.23 o
1 10 0 2471.42 2649.58 60.75 o
-4 11 0 6839.51 6860.12 82.24 o
-1 11 0 2623.18 2718.64 119.06 o
-6 12 0 3615.79 3564.57 69.90 o
-3 12 0 2222.29 2173.01 57.05 o
-5 13 0 1065.48 1102.35 32.91 o
-1 1 1 36481.52 32514.71 1919.09 o
-3 2 1 9980.96 10740.93 52.28 o
0 2 1 1926.34 1939.56 78.07 o
-2 3 1 9839.35 10816.04 226.87 o
1 3 1 22220.62 22336.01 87.13 o
-4 4 1 3704.78 4572.57 32.01 o
-1 4 1 21996.01 21920.66 120.76 o
-6 5 1 19236.30 19178.46 105.82 o
-3 5 1 29950.24 29228.42 420.75 o
0 5 1 36019.43 33585.95 669.82 o
-5 6 1 19668.55 19342.20 100.22 o
-2 6 1 22786.86 23119.14 153.67 o
1 6 1 4913.07 5182.63 81.97 o
-7 7 1 8508.00 8103.23 153.72 o
-4 7 1 2762.75 2975.26 45.56 o
-1 7 1 4769.23 4766.63 57.15 o
-9 8 1 4941.29 5031.15 87.71 o
-6 8 1 2662.92 2538.44 53.10 o
-3 8 1 4988.55 5045.86 95.35 o
0 8 1 2811.89 2737.05 46.53 o
-8 9 1 5366.80 5474.48 66.37 o
-5 9 1 3900.29 3827.47 78.32 o
-2 9 1 6017.09 6166.80 67.00 o
1 9 1 2915.90 3277.39 65.03 o
-10 10 1 1640.03 1616.26 56.37 o
-7 10 1 2980.15 2843.94 56.46 o
-4 10 1 1508.42 1458.21 27.85 o
-1 10 1 3278.72 3382.48 73.35 o
-12 11 1 1408.76 1504.55 51.40 o
-9 11 1 3180.31 3245.38 45.79 o
-6 11 1 3156.75 3097.89 44.25 o
-3 11 1 4525.14 4463.28 93.75 o
0 11 1 1778.51 1695.03 95.50 o
-11 12 1 1602.11 1572.94 66.59 o
-8 12 1 2450.16 2451.58 146.61 o
-5 12 1 3473.98 3448.72 48.62 o
-2 12 1 1143.26 1144.87 70.92 o
-10 13 1 1115.77 1013.80 49.36 o
-7 13 1 1063.92 1064.92 30.98 o
-4 13 1 1229.87 1253.11 35.07 o
0 1 2 49603.92 46786.74 1848.46 o
-2 2 2 32292.54 30765.96 84.60 o
1 2 2 15060.89 16551.66 63.96 o
-4 3 2 13101.45 13689.86 69.41 o
-1 3 2 14068.62 15471.72 65.61 o
-3 4 2 11115.48 11642.26 55.29 o
0 4 2 13069.36 13633.04 408.53 o
-5 5 2 15774.26 16364.78 95.31 o
-2 5 2 3131.06 3351.30 80.27 o
1 5 2 3228.70 3443.76 46.24 o
-7 6 2 7302.74 7386.92 96.67 o
-4 6 2 12009.95 11816.50 59.96 o
-1 6 2 3511.83 3477.52 102.61 o
-6 7 2 7082.75 7160.16 165.25 o
-3 7 2 15403.96 14701.72 134.10 o
0 7 2 9667.24 9454.64 83.95 o
-8 8 2 4407.27 4442.08 56.77 o
-5 8 2 5361.40 5029.17 85.28 o
-2 8 2 4197.67 4232.69 58.12 o
1 8 2 1891.23 2103.15 44.88 o
-10 9 2 1587.25 1490.33 42.06 o
-7 9 2 663.29 642.96 35.00 o
-4 9 2 7292.59 7290.29 70.30 o
-1 9 2 1587.35 1650.84 97.89 o
-9 10 2 1790.03 1538.15 82.84 o
-6 10 2 2887.26 2849.50 40.48 o
-3 10 2 4205.28 4227.97 56.84 o
0 10 2 3144.10 3190.37 72.23 o
-11 11 2 2131.64 2259.36 86.25 o
-8 11 2 3090.68 3130.94 44.25 o
-5 11 2 1695.77 1752.17 74.76 o
-2 11 2 1501.67 1479.03 94.58 o
1 11 2 878.83 913.05 41.47 o
-10 12 2 1016.68 1042.80 31.64 o
-7 12 2 1968.26 1953.56 52.18 o
-4 12 2 1888.50 1849.75 37.58 o
-1 12 2 947.79 860.28 73.45 o
-9 13 2 1069.83 1053.07 32.76 o
-6 13 2 685.05 687.43 33.49 o
-3 13 2 1175.82 1154.11 35.03 o
1 1 3 22233.14 24683.02 71.26 o
-1 2 3 26604.02 28884.66 2347.74 o
-3 3 3 1409.86 1551.27 24.14 o
0 3 3 67380.78 61151.14 148.95 o
-5 4 3 12363.12 12733.68 77.20 o
-2 4 3 25405.93 23803.85 97.35 o
-4 5 3 12590.48 12946.20 82.07 o
-1 5 3 18560.91 18429.64 100.85 o
-6 6 3 5616.68 5927.84 63.76 o
-3 6 3 726.66 761.08 18.89 o
0 6 3 10393.36 10920.73 92.00 o
-8 7 3 5931.94 6014.68 97.54 o
-5 7 3 4802.27 5070.77 81.00 o
-2 7 3 10977.72 11279.96 122.95 o
-7 8 3 5369.27 5639.20 95.89 o
-4 8 3 5863.92 5812.09 95.70 o
-1 8 3 3210.94 3242.63 67.37 o
-9 9 3 4390.78 4343.33 58.06 o
-6 9 3 905.17 931.45 27.45 o
-3 9 3 3527.68 3814.18 67.85 o
0 9 3 362.58 375.23 16.72 o
-11 10 3 1438.11 1403.69 45.75 o
-8 10 3 3619.23 3803.74 63.62 o
-5 10 3 2263.28 2393.94 49.75 o
-2 10 3 1812.89 1806.00 73.50 o
1 10 3 1803.24 1901.34 53.15 o
-10 11 3 1340.93 1320.33 98.62 o
-7 11 3 2333.00 2154.04 47.46 o
-4 11 3 1519.87 1464.37 99.59 o
-1 11 3 1933.84 1875.33 37.36 o
-9 12 3 933.24 873.26 28.22 o
-6 12 3 2520.27 2539.37 75.88 o
-3 12 3 2331.07 2305.29 162.14 o
-8 13 3 1222.52 1256.49 44.59 o
-5 13 3 731.62 789.54 30.18 o
-1 1 4 47119.11 49022.39 3429.59 o
-3 2 4 30523.70 33082.38 100.17 o
0 2 4 3400.92 3905.69 32.90 o
-2 3 4 28684.31 28780.58 96.67 o
-4 4 4 69600.63 65219.98 171.14 o
-1 4 4 12154.77 11923.05 71.94 o
-6 5 4 7359.70 7476.39 67.46 o
-3 5 4 9514.02 10186.23 72.62 o
0 5 4 1792.56 2100.04 37.19 o
-5 6 4 8190.78 8558.24 74.86 o
-2 6 4 3494.62 3608.57 49.26 o
-7 7 4 13812.61 13441.81 138.24 o
-4 7 4 11544.75 11489.55 93.75 o
-1 7 4 11501.10 10989.95 126.94 o
-9 8 4 4600.62 4263.54 78.66 o
-6 8 4 1707.39 1780.05 37.19 o
-3 8 4 12403.46 12011.44 138.14 o
0 8 4 4326.11 4378.22 83.43 o
-8 9 4 4338.21 4065.73 80.02 o
-5 9 4 5757.14 5822.61 91.31 o
-2 9 4 6492.58 6384.80 100.95 o
-10 10 4 2267.55 2184.63 50.14 o
-7 10 4 5540.14 5563.17 97.16 o
-4 10 4 3117.72 3205.84 69.02 o
-1 10 4 1703.23 1641.32 46.83 o
-12 11 4 1460.26 1429.00 50.52 o
-9 11 4 1375.37 1305.46 43.03 o
-6 11 4 3857.03 3996.32 80.31 o
-3 11 4 3789.10 3746.03 76.23 o
0 11 4 3652.21 3756.45 82.07 o
-11 12 4 1414.66 1432.80 48.68 o
-8 12 4 1605.93 1634.02 49.06 o
-5 12 4 2194.25 2153.77 56.95 o
-2 12 4 1235.74 1219.02 50.52 o
-10 13 4 1457.96 1535.41 52.18 o
-7 13 4 1449.23 1531.71 53.06 o
-4 13 4 703.60 648.25 40.98 o
0 1 5 31440.60 36113.16 1287.70 o
-2 2 5 189871.95 162209.89 214.27 o
-4 3 5 38730.65 41011.94 129.28 o
-1 3 5 28460.31 25157.41 92.68 o
-3 4 5 37526.91 39218.07 130.64 o
0 4 5 40229.02 38340.85 137.65 o
-5 5 5 4973.74 5144.86 54.81 o
-2 5 5 41811.05 38006.74 142.33 o
-7 6 5 8968.86 8868.69 106.79 o
-4 6 5 17731.94 17391.89 106.01 o
-1 6 5 39008.49 37421.77 163.26 o
-6 7 5 9548.84 9764.31 114.78 o
-3 7 5 12861.68 12908.14 130.16 o
0 7 5 3187.34 3525.34 68.15 o
-8 8 5 21938.49 21380.90 166.86 o
-5 8 5 8778.40 8598.06 115.26 o
-2 8 5 13853.33 14125.60 154.88 o
-10 9 5 3501.09 3274.66 68.15 o
-7 9 5 9384.19 9343.57 117.31 o
-4 9 5 11240.52 11206.07 126.46 o
-1 9 5 4846.08 4893.01 92.48 o
-9 10 5 3377.60 3274.27 69.90 o
-6 10 5 6038.10 6223.49 102.51 o
-3 10 5 4314.85 4386.21 82.07 o
0 10 5 4298.95 4238.82 84.89 o
-11 11 5 1731.62 1638.99 48.09 o
-8 11 5 2618.98 2715.58 57.05 o
-5 11 5 3660.12 3765.50 72.72 o
-2 11 5 2458.16 2583.09 61.82 o
-10 12 5 2160.02 2086.70 55.88 o
-7 12 5 1830.00 1936.00 53.93 o
-4 12 5 4485.73 4549.27 90.05 o
-1 12 5 2211.81 2463.54 70.97 o
-9 13 5 2111.07 1994.70 59.77 o
-6 13 5 1606.69 1640.15 55.10 o
0 0 6 11223.63 11013.80 49.45 o
1 1 6 11089.99 12880.97 57.34 o
-1 2 6 13343.79 16455.99 509.38 o
-3 3 6 153936.45 135875.52 229.55 o
0 3 6 9127.49 8762.48 59.09 o
-5 4 6 28469.33 28853.40 122.56 o
-2 4 6 15574.31 16888.78 86.74 o
-4 5 6 26417.68 26605.00 121.49 o
-1 5 6 7064.62 7527.11 66.20 o
-6 6 6 1687.66 1618.35 32.42 o
-3 6 6 14417.99 14210.29 96.86 o
0 6 6 6984.68 6684.54 95.89 o
-8 7 6 10815.65 10027.45 126.36 o
-5 7 6 5567.20 5576.41 86.54 o
-2 7 6 6951.46 7251.90 101.15 o
-7 8 6 10334.62 10187.20 131.62 o
-4 8 6 9028.78 9040.42 120.91 o
-1 8 6 6212.21 6459.08 110.69 o
-9 9 6 3084.67 2818.87 56.17 o
-6 9 6 1797.27 1721.54 37.58 o
-3 9 6 5510.95 5422.79 90.63 o
0 9 6 5154.68 5280.07 104.16 o
-11 10 6 1930.49 1916.43 49.06 o
-8 10 6 1956.98 1947.68 46.53 o
-5 10 6 2761.33 2718.79 53.54 o
-2 10 6 1683.06 1798.15 47.70 o
-10 11 6 1802.51 1801.07 49.45 o
-7 11 6 3459.63 3634.76 76.71 o
-4 11 6 4402.19 4506.14 88.39 o
-1 11 6 2628.34 2835.61 67.37 o
-9 12 6 2440.21 2356.75 58.99 o
-6 12 6 1448.40 1395.51 48.09 o
-3 12 6 1736.60 1696.62 54.42 o
-8 13 6 1674.23 1736.14 54.71 o
-5 13 6 1017.27 949.65 44.88 o
-1 1 7 26402.90 26882.62 329.68 o
-3 2 7 41274.29 42392.36 121.69 o
0 2 7 24678.70 22640.81 85.86 o
-2 3 7 47861.87 49358.06 137.85 o
-4 4 7 3080.49 4035.65 45.46 o
-1 4 7 12122.97 12970.44 78.66 o
-6 5 7 2001.74 1924.32 36.51 o
-3 5 7 3724.29 3890.30 47.31 o
0 5 7 2850.60 2647.63 43.13 o
-5 6 7 2510.76 2390.53 41.57 o
-2 6 7 10614.11 10516.05 85.67 o
-7 7 7 2357.99 2345.07 47.80 o
-4 7 7 7736.26 8136.13 105.43 o
-1 7 7 2915.70 3163.49 61.53 o
-9 8 7 5510.13 5148.75 86.74 o
-6 8 7 7125.84 7293.47 109.62 o
-3 8 7 9303.51 9298.69 124.90 o
0 8 7 3718.91 3694.34 69.51 o
-8 9 7 5700.77 5358.15 92.48 o
-5 9 7 5281.50 5554.31 89.66 o
-2 9 7 3311.07 3259.57 66.59 o
-10 10 7 1945.71 1817.23 47.31 o
-7 10 7 1473.08 1424.04 40.69 o
-4 10 7 1550.36 1615.43 43.13 o
-1 10 7 1424.65 1474.56 45.85 o
-12 11 7 761.92 657.11 33.98 o
-9 11 7 1611.78 1721.44 47.70 o
-6 11 7 2539.97 2557.29 56.27 o
-3 11 7 2200.18 2183.17 56.27 o
0 11 7 1201.81 1128.48 48.58 o
-11 12 7 691.36 620.12 34.95 o
-8 12 7 1560.52 1546.99 48.58 o
-5 12 7 1696.76 1798.93 53.64 o
-2 12 7 1852.16 2017.19 61.33 o
-7 13 7 889.80 799.24 43.32 o
-4 13 7 779.18 855.90 43.71 o
0 1 8 5051.94 5660.53 250.97 o
-2 2 8 732.41 731.00 14.80 o
-4 3 8 19804.79 20581.66 96.77 o
-1 3 8 17397.26 18121.82 86.25 o
-3 4 8 21340.92 22346.23 104.94 o
0 4 8 24334.55 23343.29 111.86 o
-5 5 8 11167.49 11359.00 84.40 o
-2 5 8 14168.78 13862.36 89.85 o
-7 6 8 2329.44 2262.12 44.29 o
-4 6 8 11421.93 11851.30 90.92 o
-1 6 8 90.04 68.92 10.51 o
-6 7 8 2125.68 2161.85 41.18 o
-3 7 8 7646.91 8006.85 106.70 o
0 7 8 7339.52 7444.07 113.32 o
-8 8 8 6135.88 6044.18 90.92 o
-5 8 8 1396.82 1420.44 33.88 o
-2 8 8 3622.37 3787.60 72.04 o
-10 9 8 1586.84 1518.95 42.06 o
-7 9 8 2074.86 2134.11 44.10 o
-4 9 8 1164.07 1087.69 31.64 o
-1 9 8 3726.02 3762.58 74.18 o
-9 10 8 1651.21 1772.26 45.17 o
-6 10 8 3658.77 3564.28 71.16 o
-3 10 8 3281.11 3244.29 65.03 o
0 10 8 1391.59 1606.76 49.65 o
-11 11 8 1470.95 1352.29 45.56 o
-8 11 8 1661.13 1745.10 48.29 o
-5 11 8 996.31 881.21 35.82 o
-2 11 8 866.00 936.12 40.40 o
-10 12 8 379.38 351.14 28.91 o
-7 12 8 1397.84 1517.01 48.09 o
-4 12 8 1752.65 1746.75 53.64 o
-1 12 8 944.71 940.21 49.65 o
-9 13 8 1105.01 1128.29 47.02 o
-6 13 8 885.66 959.68 44.98 o
0 0 9 13900.44 16158.85 71.55 o
1 1 9 40657.80 36899.48 108.06 o
-1 2 9 43281.90 43695.02 1120.11 o
-3 3 9 1969.11 2795.51 36.21 o
0 3 9 20035.17 20433.20 95.99 o
-5 4 9 8649.18 9654.99 74.38 o
-2 4 9 12044.41 12157.27 78.66 o
-4 5 9 8328.10 9110.12 74.96 o
-1 5 9 18452.64 17582.59 105.43 o
-6 6 9 426.51 420.16 18.20 o
-3 6 9 10864.55 11617.37 91.22 o
0 6 9 1240.40 1163.63 28.43 o
-8 7 9 9372.97 8730.06 103.19 o
-5 7 9 10572.06 10830.78 123.93 o
-2 7 9 7147.49 7080.47 104.36 o
-7 8 9 9778.87 9232.10 110.40 o
-4 8 9 7970.48 7958.86 116.53 o
-1 8 9 7384.13 7052.14 102.22 o
-9 9 9 2101.38 2082.61 45.66 o
-6 9 9 6472.13 6403.88 98.52 o
-3 9 9 8253.65 8482.02 115.36 o
0 9 9 5629.47 5581.57 106.31 o
-11 10 9 1873.13 1612.80 47.21 o
-8 10 9 2372.15 2361.91 50.91 o
-5 10 9 5948.66 6293.59 106.60 o
-2 10 9 1711.15 1727.67 47.51 o
-10 11 9 1802.21 1753.57 49.36 o
-7 11 9 2409.00 2366.78 54.71 o
-4 11 9 2522.44 2606.06 58.60 o
-1 11 9 1452.32 1430.07 50.04 o
-9 12 9 1604.08 1644.34 50.82 o
-6 12 9 1158.92 1121.38 44.20 o
-3 12 9 1407.92 1367.18 52.47 o
-8 13 9 1815.29 1906.80 57.44 o
-5 13 9 1462.91 1481.38 55.88 o
-1 1 10 1146.16 1168.59 49.94 o
-3 2 10 40493.46 41137.33 128.70 o
0 2 10 35662.66 37743.61 123.34 o
-2 3 10 42356.31 44738.31 141.64 o
-4 4 10 71210.38 68821.45 194.60 o
-1 4 10 61293.89 54329.53 171.14 o
-6 5 10 4863.76 4649.73 74.67 o
-3 5 10 6820.20 7047.47 66.59 o
0 5 10 13726.41 14053.95 99.30 o
-5 6 10 4445.15 4507.50 76.42 o
-2 6 10 12825.82 12984.46 98.81 o
-7 7 10 18575.08 18327.81 169.78 o
-4 7 10 15106.33 15046.82 147.10 o
-1 7 10 6908.70 7110.84 108.45 o
-9 8 10 2868.11 2775.74 53.64 o
-6 8 10 12552.14 12526.43 147.19 o
-3 8 10 6335.19 6287.45 105.62 o
0 8 10 15544.36 15676.38 158.68 o
-8 9 10 3047.46 3095.05 59.58 o
-5 9 10 4662.80 4676.99 85.96 o
-2 9 10 3476.28 3636.03 71.26 o
-10 10 10 3846.65 3638.17 70.97 o
-7 10 10 2770.78 2944.26 55.20 o
-4 10 10 4974.87 5078.46 97.45 o
-1 10 10 2972.28 2969.47 62.99 o
-9 11 10 2603.14 2674.89 59.48 o
-6 11 10 2728.67 2734.66 59.29 o
-3 11 10 3016.31 3093.20 65.03 o
0 11 10 1985.13 2094.29 64.25 o
-8 12 10 2875.74 2853.33 65.52 o
-5 12 10 2459.93 2560.79 62.50 o
-2 12 10 1973.17 1893.75 60.45 o
-7 13 10 1738.36 1870.48 57.63 o
0 1 11 13085.73 12798.06 119.11 o
-2 2 11 35163.26 33338.41 115.07 o
-4 3 11 17214.18 16706.54 92.19 o
-1 3 11 49627.75 50095.39 154.79 o
-3 4 11 18525.60 19114.69 102.90 o
0 4 11 3470.65 3907.15 49.16 o
-5 5 11 14041.23 14387.86 98.71 o
-2 5 11 9358.93 9056.38 76.91 o
-7 6 11 8118.62 7744.01 106.50 o
-4 6 11 6281.08 6427.05 90.34 o
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