#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204910.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_2204910_Fobs
loop_
_publ_author_name
'Yuan, Da-Qiang'
'Xu, Yan-Qing'
'Wu, Ming-Yan'
'Hong, Mao-Chun'
_publ_section_title
;
 Poly[[aquaneodymium(III)]-\m~5~-citrato]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m108
_journal_page_last               m109
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 120.288
_cell_angle_gamma                90.000
_cell_length_a                   16.6409
_cell_length_b                   8.7622
_cell_length_c                   13.9279
_exptl_crystal_F_000             1336.00
_reflns_d_resolution_high        0.8406
_[local]_cod_data_source_file    kp6015Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' y in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            549.58
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
2 0 0 21595.32 24553.06 677.81 o
4 0 0 34303.38 35019.59 997.63 o
6 0 0 302033.94 274948.53 7067.57 o
8 0 0 16969.19 16983.80 632.86 o
10 0 0 43134.60 42698.60 1346.73 o
12 0 0 69797.33 70549.23 2109.71 o
14 0 0 12777.70 11444.82 607.25 o
16 0 0 25470.28 26244.70 1040.49 o
1 1 0 134672.66 117070.38 2641.97 o
3 1 0 1106.43 1537.72 237.00 o
5 1 0 122628.18 124752.24 5548.39 o
7 1 0 92043.09 95760.48 1853.17 o
9 1 0 2796.53 2752.34 240.13 o
11 1 0 42219.79 49092.40 1098.92 o
13 1 0 25474.53 26062.61 921.60 o
15 1 0 2028.30 2794.58 575.12 o
17 1 0 20524.47 20201.94 900.43 o
0 2 0 96156.65 88067.12 2262.31 o
2 2 0 200.16 125.49 65.59 o
4 2 0 15866.00 14996.76 338.65 o
6 2 0 98731.28 100714.89 3385.37 o
8 2 0 252.89 191.46 133.26 o
10 2 0 8522.65 9314.20 406.06 o
12 2 0 16029.20 16878.47 505.87 o
14 2 0 2332.17 3148.11 432.19 o
16 2 0 5783.43 4500.06 524.68 o
1 3 0 16744.44 19064.58 428.08 o
3 3 0 626.68 895.43 95.63 o
5 3 0 2890.65 3259.21 124.65 o
7 3 0 2005.41 1699.55 249.28 o
9 3 0 256.86 154.96 177.68 o
11 3 0 3027.35 2280.60 341.78 o
13 3 0 909.29 869.60 379.93 o
15 3 0 288.60 1305.96 394.04 o
0 4 0 43125.25 41449.41 830.89 o
2 4 0 8280.76 8926.07 194.40 o
4 4 0 8527.15 9215.32 787.29 o
6 4 0 20923.45 19737.99 446.53 o
8 4 0 3053.02 3152.29 317.21 o
10 4 0 6737.15 7197.70 464.06 o
12 4 0 6834.56 6661.51 508.48 o
14 4 0 1692.61 1013.31 454.66 o
1 5 0 47581.21 45554.82 758.27 o
3 5 0 15.57 -16.36 148.39 o
5 5 0 37006.12 35347.78 1159.11 o
7 5 0 16695.54 15009.44 672.06 o
9 5 0 86.83 -238.30 238.30 o
11 5 0 49430.10 55535.09 1902.24 o
13 5 0 13742.35 11501.79 723.27 o
15 5 0 3067.69 4370.46 565.45 o
0 6 0 69260.27 68129.02 2228.86 o
2 6 0 10525.98 10342.65 325.98 o
4 6 0 25860.12 25914.95 919.24 o
6 6 0 87206.85 92227.49 2713.83 o
8 6 0 5147.61 4510.51 405.53 o
10 6 0 17168.06 16654.04 826.74 o
12 6 0 34575.42 31832.28 1273.56 o
1 7 0 36840.30 37951.45 861.11 o
3 7 0 12.29 -239.87 239.87 o
5 7 0 52961.34 56615.81 1806.61 o
7 7 0 19372.10 18284.02 824.65 o
9 7 0 446.38 748.36 365.29 o
11 7 0 26735.35 23549.16 1038.92 o
0 8 0 50396.50 52781.54 1648.26 o
2 8 0 3346.36 3922.62 939.36 o
6 8 0 17519.77 15930.25 768.74 o
8 8 0 3506.95 2086.72 436.89 o
10 8 0 5372.17 5519.64 529.39 o
1 9 0 1695.37 1881.18 207.81 o
3 9 0 217.84 709.68 404.49 o
0 10 0 6818.24 8120.08 551.34 o
2 10 0 1724.84 1925.93 549.51 o
4 10 0 1214.39 1317.98 355.36 o
-17 1 1 7384.96 7822.20 534.09 o
-15 1 1 7073.84 5675.62 292.86 o
-13 1 1 1755.38 1671.01 197.02 o
-11 1 1 13318.99 13983.28 417.04 o
-9 1 1 3097.02 3135.88 442.38 o
-7 1 1 3964.87 3933.01 162.96 o
-5 1 1 6649.30 5431.96 526.51 o
-3 1 1 6486.41 6505.77 154.36 o
-1 1 1 4312.08 4783.43 115.20 o
1 1 1 32269.99 35858.34 687.79 o
3 1 1 1265.14 2274.72 156.52 o
5 1 1 70.07 234.38 353.80 o
7 1 1 13536.17 14202.25 397.90 o
9 1 1 26.13 339.20 596.02 o
11 1 1 18949.07 18618.64 522.21 o
13 1 1 7434.73 7689.27 347.00 o
15 1 1 401.13 1292.00 509.27 o
-16 2 1 22014.34 23396.04 991.88 o
-14 2 1 154.93 31.88 315.65 o
-12 2 1 26676.43 27316.88 673.18 o
-10 2 1 77222.16 80263.74 2217.89 o
-8 2 1 3001.12 2786.46 192.05 o
-6 2 1 115422.80 117283.63 2494.87 o
-4 2 1 119129.15 117002.11 2139.16 o
-2 2 1 7582.66 7873.59 310.16 o
0 2 1 117282.25 108280.98 1954.59 o
2 2 1 80423.74 85949.86 1601.37 o
4 2 1 34949.52 39893.64 1278.00 o
6 2 1 88852.16 82887.55 1743.64 o
8 2 1 44371.07 44894.01 973.40 o
10 2 1 5207.91 5745.75 257.61 o
12 2 1 33014.59 35160.61 1978.54 o
14 2 1 18342.06 15782.88 773.96 o
16 2 1 2804.18 2787.52 504.30 o
-15 3 1 9124.46 10765.97 669.44 o
-13 3 1 6041.56 5456.41 453.09 o
-11 3 1 69779.99 70554.98 2165.11 o
-9 3 1 14764.57 13520.93 362.54 o
-7 3 1 29284.19 30339.43 1056.69 o
-5 3 1 128106.93 112213.02 2100.30 o
-3 3 1 5201.42 3262.04 189.70 o
-1 3 1 52867.91 53244.04 832.53 o
1 3 1 114414.73 107024.55 1611.50 o
3 3 1 12161.20 11437.30 461.71 o
5 3 1 64511.16 66649.42 1311.77 o
7 3 1 78522.52 80654.12 2176.08 o
9 3 1 5199.83 5010.64 275.41 o
11 3 1 31007.02 35091.71 1326.87 o
13 3 1 32944.34 34467.73 1324.78 o
15 3 1 1076.14 148.94 431.14 o
-16 4 1 13332.76 13101.97 818.38 o
-14 4 1 1848.31 1508.73 387.77 o
-12 4 1 26470.75 27983.90 1117.31 o
-10 4 1 33244.97 31262.13 1156.50 o
-8 4 1 5559.18 5773.10 378.88 o
-6 4 1 44589.02 44280.49 1388.01 o
-4 4 1 114920.80 115579.63 3138.18 o
-2 4 1 25195.05 27456.12 474.84 o
0 4 1 108750.39 105928.33 1614.17 o
2 4 1 80249.05 79514.13 1237.75 o
4 4 1 3567.37 3961.47 150.71 o
6 4 1 39468.59 37173.68 2451.23 o
10 4 1 1095.68 2034.46 366.86 o
12 4 1 42776.40 44113.78 1592.87 o
14 4 1 7982.84 8261.70 689.82 o
-15 5 1 960.32 28.22 388.81 o
-13 5 1 376.06 100.86 363.73 o
-11 5 1 22087.75 23257.03 1012.27 o
-9 5 1 1764.50 2001.54 291.61 o
-7 5 1 5041.46 4669.38 332.37 o
-5 5 1 50472.35 49112.39 1508.21 o
-3 5 1 690.36 493.75 71.75 o
-1 5 1 22929.07 26055.98 474.80 o
1 5 1 25519.65 26349.59 476.95 o
3 5 1 1675.78 1680.27 116.30 o
5 5 1 21581.74 22879.71 866.46 o
7 5 1 13998.63 11444.30 611.44 o
9 5 1 2355.78 2075.75 402.92 o
11 5 1 5349.72 4957.86 512.14 o
13 5 1 8356.16 6851.22 561.79 o
-14 6 1 503.16 37.10 445.77 o
-12 6 1 76.53 386.20 372.09 o
-10 6 1 1331.81 795.39 382.54 o
-8 6 1 218.17 -9.93 250.32 o
-6 6 1 931.25 696.62 232.03 o
-4 6 1 382.69 465.11 202.24 o
-2 6 1 1626.53 1914.79 217.14 o
0 6 1 290.00 283.89 84.48 o
2 6 1 742.20 1081.51 289.26 o
4 6 1 783.31 680.42 246.14 o
6 6 1 1683.93 1475.81 291.61 o
8 6 1 149.99 266.00 312.51 o
10 6 1 75.58 457.79 333.42 o
12 6 1 151.83 -351.18 351.18 o
-13 7 1 1438.44 395.60 534.61 o
-11 7 1 6764.15 6514.66 575.90 o
-9 7 1 1946.65 3016.42 471.90 o
-7 7 1 3339.13 2302.03 353.80 o
-5 7 1 8604.56 8519.34 493.85 o
-3 7 1 3669.38 2884.21 201.46 o
-1 7 1 2189.66 1834.43 316.43 o
1 7 1 9928.03 10609.06 356.26 o
3 7 1 11103.66 11619.37 569.63 o
5 7 1 9539.14 10787.40 584.26 o
7 7 1 16509.00 14679.68 729.54 o
9 7 1 1339.68 1083.86 433.75 o
11 7 1 1143.62 3242.70 625.02 o
-10 8 1 15329.24 14494.16 830.93 o
-8 8 1 319.22 -356.93 356.93 o
-6 8 1 18238.88 18957.64 846.60 o
-2 8 1 374.08 901.06 181.08 o
0 8 1 21418.83 24525.70 645.11 o
2 8 1 44453.86 46306.78 1202.49 o
6 8 1 24819.76 25946.30 1052.51 o
8 8 1 16767.39 16546.91 875.87 o
10 8 1 464.75 1557.85 628.16 o
-9 9 1 7610.25 7730.74 653.77 o
-3 9 1 13373.54 15257.54 885.80 o
-1 9 1 9852.88 9516.09 708.64 o
1 9 1 36545.10 41391.56 988.83 o
3 9 1 4489.81 3965.97 382.02 o
-4 10 1 17430.23 20319.53 882.66 o
-2 10 1 21.11 103.93 460.93 o
0 10 1 13051.63 14620.75 494.62 o
2 10 1 21789.96 23227.89 674.62 o
4 10 1 1523.05 1153.89 404.49 o
-16 0 2 45476.03 47006.34 1548.97 o
-14 0 2 19475.30 17232.04 722.23 o
-12 0 2 8237.41 10060.99 483.92 o
-10 0 2 80095.16 84931.04 2389.30 o
-8 0 2 16581.26 15110.30 528.87 o
-6 0 2 95833.34 98018.89 2592.59 o
-4 0 2 271817.00 268702.50 6805.75 o
-2 0 2 67825.73 78545.45 2028.19 o
0 0 2 120533.34 121991.88 3128.77 o
2 0 2 100475.94 97790.52 2573.26 o
4 0 2 43450.82 43923.55 1278.27 o
6 0 2 25490.74 26720.79 896.77 o
8 0 2 108705.52 120131.42 3341.47 o
10 0 2 9611.32 9052.91 492.28 o
12 0 2 29958.44 32274.92 1166.95 o
14 0 2 32947.14 35591.30 1305.96 o
-17 1 2 6993.05 7514.39 544.54 o
-15 1 2 28666.52 30148.87 775.11 o
-13 1 2 7.85 76.01 378.10 o
-11 1 2 26045.08 28243.17 682.28 o
-9 1 2 39161.84 38884.29 1104.50 o
-7 1 2 137.19 247.97 215.31 o
-5 1 2 54568.95 46095.26 1240.38 o
-3 1 2 6365.21 5164.79 371.83 o
-1 1 2 10852.61 12715.28 219.00 o
1 1 2 102718.99 104331.02 5055.58 o
3 1 2 48402.05 46137.13 923.99 o
5 1 2 97.82 30.25 238.04 o
7 1 2 50748.24 51239.54 1084.89 o
9 1 2 26650.37 28540.01 710.91 o
11 1 2 4086.90 2706.45 1142.65 o
13 1 2 17403.20 19634.78 713.08 o
15 1 2 9492.60 8451.40 623.98 o
-16 2 2 8255.51 7857.21 560.74 o
-14 2 2 3700.96 2730.03 370.00 o
-12 2 2 240.95 604.56 421.47 o
-10 2 2 38426.59 40333.06 1609.33 o
-8 2 2 7788.85 7164.18 630.51 o
-6 2 2 43.07 106.18 58.01 o
-4 2 2 11452.43 9969.37 227.07 o
-2 2 2 1542.46 1731.52 82.32 o
0 2 2 274.02 381.93 35.97 o
2 2 2 19727.70 17534.53 496.73 o
4 2 2 13543.76 13362.47 509.53 o
6 2 2 14131.08 13382.65 365.17 o
8 2 2 6137.45 5653.55 738.43 o
10 2 2 4315.66 3639.42 344.91 o
12 2 2 5704.40 4593.49 692.18 o
14 2 2 7255.30 10082.42 653.77 o
-17 3 2 221.03 494.90 470.86 o
-15 3 2 957.11 1206.67 390.90 o
-13 3 2 2195.68 1807.13 309.90 o
-11 3 2 1632.51 1353.52 243.53 o
-9 3 2 465.69 580.62 514.49 o
-7 3 2 1834.41 3193.70 669.70 o
-5 3 2 1572.71 1863.05 168.28 o
-3 3 2 6775.65 6654.70 448.11 o
-1 3 2 1.93 215.07 42.46 o
1 3 2 10893.96 12430.18 577.14 o
3 3 2 987.32 1647.84 285.34 o
5 3 2 415.57 476.72 109.93 o
7 3 2 1.12 78.39 201.46 o
9 3 2 435.66 360.27 145.71 o
11 3 2 357.83 293.18 301.54 o
13 3 2 987.06 1587.64 402.92 o
15 3 2 33.66 1764.28 453.09 o
-16 4 2 6890.99 6102.34 562.83 o
-14 4 2 2174.31 2252.38 378.36 o
-12 4 2 877.73 396.13 330.28 o
-10 4 2 15543.62 16397.45 708.12 o
-8 4 2 10024.55 10355.21 504.83 o
-6 4 2 18342.12 18242.73 677.81 o
-4 4 2 28690.25 29311.29 928.65 o
-2 4 2 11521.88 12349.06 448.89 o
0 4 2 30439.44 31176.86 531.31 o
2 4 2 22962.97 23180.39 520.60 o
4 4 2 2695.47 2672.03 525.99 o
6 4 2 10049.79 9064.98 647.23 o
8 4 2 13447.00 12141.96 652.72 o
10 4 2 1343.45 1093.27 350.14 o
12 4 2 3972.23 2981.93 412.33 o
14 4 2 8570.95 7373.81 629.20 o
-15 5 2 25964.75 22913.16 1024.29 o
-13 5 2 13.83 71.07 321.92 o
-11 5 2 19173.34 19362.13 824.13 o
-9 5 2 20516.68 19767.14 790.69 o
-7 5 2 106.90 569.63 201.20 o
-5 5 2 34589.69 29814.02 984.05 o
-3 5 2 57768.71 58078.22 932.36 o
-1 5 2 2509.24 2809.95 103.73 o
1 5 2 38169.50 39729.75 1124.24 o
3 5 2 14374.05 13841.43 359.71 o
5 5 2 3993.06 4934.34 365.82 o
7 5 2 47605.80 52150.24 1724.56 o
9 5 2 9417.74 8092.90 517.89 o
11 5 2 6406.01 4474.98 491.76 o
13 5 2 25093.67 21809.44 1043.10 o
-14 6 2 7397.38 6719.00 596.28 o
-12 6 2 3297.86 3082.26 455.18 o
-10 6 2 62386.25 63057.31 2057.46 o
-8 6 2 18921.58 17844.52 747.31 o
-6 6 2 10082.16 8344.79 435.32 o
-4 6 2 49396.17 46378.52 1001.92 o
-2 6 2 17836.66 18312.27 538.27 o
0 6 2 35889.35 36716.94 687.56 o
2 6 2 41204.86 41345.82 1965.74 o
4 6 2 19611.39 19400.28 796.96 o
6 6 2 43541.02 43677.41 1489.39 o
8 6 2 21790.39 22348.24 977.77 o
10 6 2 5471.06 2587.89 449.43 o
12 6 2 16146.51 14152.91 859.15 o
-13 7 2 25.76 660.04 484.97 o
-11 7 2 13717.78 15465.14 800.09 o
-9 7 2 29916.03 30944.92 1230.71 o
-7 7 2 77.01 193.36 252.94 o
-5 7 2 30929.44 30794.41 1092.22 o
-3 7 2 21200.10 21718.74 601.77 o
-1 7 2 289.08 978.01 181.60 o
1 7 2 39027.54 42386.46 953.91 o
3 7 2 20016.73 19229.39 789.64 o
5 7 2 1142.55 793.30 337.07 o
7 7 2 30023.24 32366.38 1294.99 o
9 7 2 10120.93 9648.67 616.66 o
11 7 2 485.37 94.07 527.30 o
-10 8 2 6604.48 5901.66 569.63 o
-8 8 2 489.64 1217.65 397.17 o
-6 8 2 7924.06 6385.06 453.61 o
-2 8 2 7762.15 7351.76 303.37 o
0 8 2 12643.11 13249.67 422.27 o
2 8 2 7809.30 8821.60 332.87 o
6 8 2 8290.45 7398.89 566.49 o
8 8 2 10095.92 9490.84 662.65 o
-9 9 2 1351.12 -201.72 420.17 o
-3 9 2 76.72 -57.01 889.98 o
-1 9 2 119.30 111.68 181.79 o
1 9 2 1647.06 1876.71 541.15 o
3 9 2 12.39 128.56 294.22 o
-4 10 2 10850.17 12877.78 688.26 o
-2 10 2 1283.58 752.71 239.32 o
0 10 2 2961.88 3661.94 443.42 o
2 10 2 6267.94 6589.40 502.21 o
-17 1 3 535.75 -205.90 335.51 o
-15 1 3 13442.99 13934.74 445.86 o
-13 1 3 2438.74 2246.78 180.37 o
-11 1 3 947.09 899.33 608.56 o
-9 1 3 5620.13 4682.75 296.31 o
-7 1 3 26051.80 25738.11 546.87 o
-5 1 3 5005.48 5196.66 177.49 o
-3 1 3 30604.45 32761.12 846.34 o
-1 1 3 24673.96 25187.35 635.31 o
1 1 3 1283.45 1167.34 209.04 o
3 1 3 2063.82 1152.61 169.32 o
5 1 3 106.44 -242.34 422.52 o
7 1 3 11437.07 11865.18 589.23 o
9 1 3 15490.44 15229.25 463.11 o
11 1 3 156.09 207.87 452.83 o
13 1 3 1437.26 1170.86 262.87 o
-18 2 3 410.79 1083.34 512.14 o
-16 2 3 15256.83 14032.19 681.46 o
-14 2 3 46858.18 47644.43 1592.35 o
-12 2 3 594.13 383.45 132.00 o
-10 2 3 54094.18 56251.37 1156.13 o
-8 2 3 94548.06 83962.44 5307.99 o
-6 2 3 713.82 1121.55 96.68 o
-4 2 3 67739.39 65411.88 2320.58 o
-2 2 3 35703.43 35520.09 573.20 o
0 2 3 7252.65 9339.26 283.18 o
2 2 3 172105.66 169181.30 3123.27 o
4 2 3 32211.16 30788.68 1106.85 o
6 2 3 267.94 107.59 133.78 o
8 2 3 53195.33 55806.13 1552.89 o
10 2 3 20049.33 19819.44 558.99 o
12 2 3 5554.07 5151.65 1446.02 o
14 2 3 24005.99 25349.50 1098.49 o
-17 3 3 6460.04 6794.78 582.69 o
-15 3 3 30642.87 32351.22 1237.50 o
-13 3 3 14863.04 13799.63 660.56 o
-11 3 3 12107.54 12202.58 571.72 o
-9 3 3 66222.65 73259.41 1944.57 o
-7 3 3 17555.99 16287.37 364.74 o
-5 3 3 19541.76 19703.12 419.90 o
-3 3 3 107090.27 94910.73 1471.28 o
-1 3 3 26559.06 26511.61 459.53 o
1 3 3 56773.88 56767.32 1321.90 o
3 3 3 124714.38 123001.23 3028.18 o
5 3 3 5494.61 5429.21 320.87 o
7 3 3 35605.82 35645.71 820.82 o
9 3 3 41087.05 39562.77 919.48 o
11 3 3 1732.48 3270.40 438.46 o
13 3 3 18064.54 23148.33 1054.07 o
-16 4 3 11810.01 12291.95 706.55 o
-14 4 3 23855.67 25598.25 1067.14 o
-12 4 3 181.46 -92.50 222.10 o
-10 4 3 31633.91 31972.34 1140.30 o
-8 4 3 22387.26 18768.99 724.84 o
-6 4 3 3250.56 2911.37 235.69 o
-4 4 3 133729.28 129530.55 3797.43 o
-2 4 3 65601.85 63632.66 1009.78 o
0 4 3 1904.62 1481.50 226.41 o
2 4 3 59550.15 59952.52 1203.97 o
4 4 3 46673.41 45916.10 970.68 o
6 4 3 443.95 991.20 133.09 o
8 4 3 57006.99 54395.83 1776.82 o
10 4 3 20271.46 20061.36 888.93 o
12 4 3 846.16 1298.13 398.74 o
-15 5 3 7822.32 7442.79 584.78 o
-13 5 3 4620.37 4066.83 421.73 o
-11 5 3 5486.01 4180.23 362.68 o
-9 5 3 21100.04 20911.62 814.73 o
-7 5 3 3204.79 1999.45 226.81 o
-5 5 3 5007.95 3359.24 247.19 o
-3 5 3 30037.01 32196.89 772.73 o
-1 5 3 4017.38 3833.65 303.98 o
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