#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/65/2206540.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_2206540_Fobs
loop_
_publ_author_name
'George, Sumod'
'Goldberg, Israel'
_publ_section_title
;
 [5,10,15,20-Tetrakis(4-pyridyl)porphyrinato]zinc(II) acetic acid
 clathrate, and its unique polymeric honeycomb architecture
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1441
_journal_page_last               m1443
_journal_volume                  61
_journal_year                    2005
_space_group_IT_number           148
_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                   33.0359
_cell_length_b                   33.0359
_cell_length_c                   9.0191
_exptl_crystal_F_000             3614.00
_reflns_d_resolution_high        0.7601
_[local]_cod_data_source_file    sg6017Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' sg100'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            590.31
_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'
'-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
0 3 0 147411.72 98117.81 2421.91 o
-2 4 0 210612.53 238360.13 7965.33 o
-4 5 0 10310.82 7973.48 156.41 o
-1 5 0 12880.75 6921.66 150.32 o
-3 6 0 3343.09 2239.59 89.88 o
0 6 0 69851.43 63495.63 1046.49 o
-5 7 0 1694.77 1561.16 91.21 o
-2 7 0 5085.46 6893.85 149.98 o
-7 8 0 488.38 1142.22 93.22 o
-4 8 0 63785.74 64878.27 1214.35 o
-1 8 0 88164.34 92891.44 1501.99 o
-6 9 0 67765.54 64957.16 985.94 o
-3 9 0 97842.11 104204.79 1915.45 o
0 9 0 5235.04 5558.60 134.19 o
-8 10 0 5863.75 6185.96 167.01 o
-5 10 0 17804.15 15668.62 383.69 o
-2 10 0 3977.54 2511.41 90.72 o
-10 11 0 25889.21 24941.27 467.43 o
-7 11 0 1251.03 1366.45 65.05 o
-4 11 0 8898.53 11375.52 302.25 o
-1 11 0 1192.12 1402.35 66.49 o
-9 12 0 15635.94 13883.05 269.71 o
-6 12 0 58994.80 51229.25 1010.80 o
-3 12 0 13893.33 16949.53 292.52 o
0 12 0 30494.60 28837.67 504.29 o
-11 13 0 22861.44 20708.48 377.15 o
-8 13 0 384.79 727.53 70.28 o
-5 13 0 54943.29 57559.98 1135.41 o
-2 13 0 17443.13 16018.77 289.71 o
-13 14 0 1197.57 966.04 69.14 o
-10 14 0 93303.76 90700.25 1344.36 o
-7 14 0 21.12 -23.24 77.16 o
-4 14 0 72232.55 65693.16 1487.34 o
-1 14 0 39604.56 43867.84 704.63 o
-12 15 0 54.64 -16.61 50.35 o
-9 15 0 1764.02 2101.13 126.67 o
-6 15 0 3591.53 2960.52 146.60 o
-3 15 0 4211.46 4386.58 106.32 o
0 15 0 4962.33 5487.59 168.86 o
-14 16 0 18921.74 19006.64 355.20 o
-11 16 0 2989.50 3164.38 104.03 o
-8 16 0 131106.28 135559.69 2416.03 o
-5 16 0 46453.61 45705.21 933.69 o
-2 16 0 1281.72 960.58 74.04 o
-16 17 0 1836.42 1992.86 239.76 o
-13 17 0 1838.66 2445.96 94.37 o
-10 17 0 556.55 1085.41 110.93 o
-7 17 0 29124.58 27377.14 595.85 o
-4 17 0 1876.99 2126.37 187.10 o
-1 17 0 2098.41 1582.81 157.26 o
-15 18 0 31252.05 32197.98 538.44 o
-12 18 0 27168.19 24884.58 433.35 o
-9 18 0 9194.58 8003.28 261.69 o
-6 18 0 16600.46 17440.71 418.21 o
-3 18 0 5559.68 5708.58 151.98 o
0 18 0 30750.14 33380.20 551.40 o
-17 19 0 1635.30 1978.99 93.87 o
-14 19 0 45.12 53.40 60.12 o
-11 19 0 309.12 438.20 171.41 o
-8 19 0 9910.80 7889.80 489.48 o
-5 19 0 17.04 -7.02 96.50 o
-2 19 0 17270.93 18998.77 351.93 o
-19 20 0 45.43 155.84 69.99 o
-16 20 0 35454.49 36730.98 620.06 o
-13 20 0 19738.84 21365.15 376.60 o
-10 20 0 7872.72 7196.05 256.93 o
-7 20 0 951.07 860.65 124.58 o
-4 20 0 7816.33 7491.93 254.93 o
-1 20 0 15.72 -69.46 86.24 o
-18 21 0 25140.24 25478.59 453.08 o
-15 21 0 60.84 -28.53 62.80 o
-12 21 0 594.38 432.80 167.53 o
-9 21 0 2721.34 2213.07 202.00 o
-6 21 0 310.90 307.84 113.01 o
-3 21 0 16.17 -6.63 38.68 o
0 21 0 8722.88 9169.40 221.01 o
-20 22 0 23080.01 23539.49 474.45 o
-17 22 0 9154.32 8611.31 208.08 o
-14 22 0 9977.55 8520.61 256.61 o
-11 22 0 8459.86 8830.13 290.95 o
-8 22 0 30454.21 31142.03 705.74 o
-5 22 0 1489.20 1684.64 162.75 o
-2 22 0 12956.87 13633.92 271.86 o
-22 23 0 10927.63 11708.48 267.03 o
-19 23 0 2053.06 2024.38 120.74 o
-16 23 0 5298.53 5313.59 146.97 o
-13 23 0 2415.09 2304.96 157.65 o
-10 23 0 2650.37 2526.94 180.15 o
-7 23 0 14525.03 15213.54 431.24 o
-4 23 0 3867.61 4234.19 209.50 o
-1 23 0 214.71 275.81 67.61 o
-21 24 0 456.52 381.34 80.45 o
-18 24 0 23751.05 26120.21 519.85 o
-15 24 0 683.81 855.24 138.96 o
-12 24 0 22086.21 21940.90 567.30 o
-9 24 0 335.51 607.55 133.44 o
-6 24 0 6518.60 6419.39 264.43 o
-3 24 0 1218.13 1346.99 155.27 o
0 24 0 13001.15 12930.74 297.93 o
-23 25 0 3329.82 4288.16 209.55 o
-20 25 0 7294.94 7744.52 209.02 o
-17 25 0 1020.85 1059.99 72.06 o
-14 25 0 848.86 555.62 145.64 o
-11 25 0 29678.34 31465.92 778.28 o
-8 25 0 19.28 117.44 141.30 o
-5 25 0 642.46 563.92 128.48 o
-2 25 0 15.23 2.20 49.29 o
-25 26 0 3320.63 3329.91 275.27 o
-22 26 0 16166.40 17137.18 397.84 o
-19 26 0 1796.64 1659.69 95.39 o
-16 26 0 4236.98 4474.65 228.79 o
-13 26 0 1596.41 2348.56 198.23 o
-10 26 0 17785.95 19430.40 552.44 o
-7 26 0 4340.59 4818.12 265.36 o
-4 26 0 17783.68 17241.31 551.40 o
-1 26 0 4430.39 4641.57 151.51 o
-24 27 0 3494.99 3790.94 164.07 o
-21 27 0 441.04 506.12 82.51 o
-18 27 0 2180.05 2099.17 93.77 o
-15 27 0 6230.65 5860.93 323.50 o
-12 27 0 4054.19 4405.15 732.50 o
-9 27 0 5715.35 6836.28 307.89 o
-6 27 0 5341.36 5848.01 299.60 o
-3 27 0 199.11 218.14 139.18 o
0 27 0 9.88 82.76 112.87 o
-26 28 0 20839.94 23118.62 557.63 o
-23 28 0 1886.49 1424.35 110.72 o
-20 28 0 9375.31 9576.27 234.35 o
-17 28 0 1844.05 1899.19 181.89 o
-14 28 0 257.83 479.20 134.74 o
-11 28 0 3317.99 2703.69 211.34 o
-8 28 0 18688.63 18151.83 580.61 o
-5 28 0 3396.46 3271.45 233.43 o
-2 28 0 10381.93 11478.94 757.51 o
-28 29 0 171.30 88.02 104.87 o
-25 29 0 2377.78 2083.07 151.57 o
-22 29 0 20.46 97.21 71.56 o
-19 29 0 2956.89 3054.54 218.96 o
-16 29 0 1751.09 1680.40 185.37 o
-13 29 0 1008.28 1273.60 224.12 o
-10 29 0 5614.73 5768.86 293.44 o
-7 29 0 44.40 -106.99 136.96 o
-4 29 0 1439.16 1679.43 228.68 o
-1 29 0 1568.17 1284.07 121.10 o
-27 30 0 653.49 509.67 91.08 o
-24 30 0 17541.51 19400.48 481.15 o
-21 30 0 4671.01 4720.34 241.61 o
-18 30 0 6925.76 6433.02 301.17 o
-15 30 0 349.05 225.62 134.98 o
-12 30 0 8702.36 8750.48 377.37 o
-9 30 0 311.29 543.77 275.15 o
-6 30 0 10914.81 12098.01 822.32 o
-3 30 0 364.82 395.14 163.03 o
0 30 0 4220.77 4632.43 254.59 o
-29 31 0 2404.69 2065.28 241.11 o
-26 31 0 2591.41 2160.17 182.09 o
-23 31 0 9329.38 9789.20 873.13 o
-20 31 0 121.30 212.48 155.64 o
-17 31 0 748.40 781.49 177.36 o
-14 31 0 16210.86 17848.45 605.29 o
-11 31 0 384.80 361.26 172.31 o
-8 31 0 101.39 48.05 160.93 o
-5 31 0 2444.08 2263.83 227.74 o
-2 31 0 1435.85 1580.37 203.84 o
-31 32 0 247.14 243.62 221.85 o
-28 32 0 5172.73 5512.14 225.31 o
-25 32 0 17.12 80.14 87.94 o
-22 32 0 12651.20 13655.08 564.19 o
-19 32 0 5027.97 6167.52 318.87 o
-16 32 0 24267.96 27113.16 936.45 o
-13 32 0 4553.73 5116.46 343.12 o
-10 32 0 487.97 884.23 163.31 o
-7 32 0 2116.75 1678.72 328.51 o
-4 32 0 9945.00 9999.57 1222.09 o
-1 32 0 54.95 71.50 169.20 o
-30 33 0 857.01 827.91 195.19 o
-27 33 0 1749.50 1456.65 114.97 o
-24 33 0 41.25 49.63 80.30 o
-21 33 0 557.19 417.39 152.25 o
-18 33 0 1270.20 1055.30 181.76 o
-15 33 0 5066.43 3833.88 654.24 o
-12 33 0 613.04 311.55 146.88 o
-9 33 0 97.93 -126.50 244.80 o
-6 33 0 656.48 617.18 209.63 o
-3 33 0 6003.88 6544.40 384.79 o
0 33 0 106.64 100.03 180.32 o
-32 34 0 6815.74 7341.18 424.27 o
-29 34 0 304.17 130.70 104.43 o
-26 34 0 4944.08 5885.43 485.25 o
-23 34 0 254.08 -24.93 143.25 o
-20 34 0 10876.76 11165.55 530.24 o
-17 34 0 355.25 514.59 186.04 o
-14 34 0 10069.78 9820.38 498.56 o
-11 34 0 3452.08 2729.28 276.75 o
-8 34 0 4152.90 3759.74 295.26 o
-5 34 0 116.44 -11.01 160.05 o
-2 34 0 4164.13 4018.02 708.71 o
-34 35 0 2117.81 2390.15 370.17 o
-31 35 0 994.28 896.12 356.19 o
-28 35 0 290.99 394.91 156.81 o
-25 35 0 1744.01 1509.05 206.02 o
-22 35 0 13.56 74.11 196.66 o
-19 35 0 2701.54 3025.04 291.82 o
-16 35 0 7651.73 6922.88 566.08 o
-13 35 0 1723.42 1146.97 191.36 o
-10 35 0 238.53 152.77 151.51 o
-7 35 0 1578.73 1723.82 230.44 o
-4 35 0 197.85 145.13 250.91 o
-1 35 0 1933.51 2088.04 263.20 o
-33 36 0 268.63 120.59 315.94 o
-30 36 0 1167.19 1951.07 2694.31 o
-27 36 0 5.38 -7.87 149.12 o
-24 36 0 1829.41 1487.96 266.03 o
-21 36 0 563.23 722.73 228.22 o
-18 36 0 7649.27 7554.47 434.10 o
-15 36 0 351.06 83.69 192.70 o
-12 36 0 3884.65 3580.61 269.33 o
-9 36 0 860.83 1019.80 221.68 o
-6 36 0 3609.22 3070.61 329.08 o
-3 36 0 2.74 194.82 190.47 o
0 36 0 7500.00 6902.76 569.19 o
-35 37 0 658.00 -51.36 417.11 o
-32 37 0 117.46 464.25 508.05 o
-29 37 0 636.92 328.58 409.77 o
-26 37 0 52.22 432.75 191.86 o
-23 37 0 17.42 99.06 180.44 o
-20 37 0 339.79 278.79 194.99 o
-17 37 0 216.57 19.72 203.33 o
-14 37 0 829.20 905.00 210.23 o
-11 37 0 403.52 510.87 215.07 o
-8 37 0 19.32 83.02 199.51 o
-5 37 0 358.45 282.28 246.84 o
-2 37 0 1053.43 1641.41 316.41 o
-34 38 0 3959.56 3897.62 794.87 o
-31 38 0 81.33 -336.40 520.72 o
-28 38 0 818.94 598.22 256.88 o
-25 38 0 482.86 122.31 216.40 o
-22 38 0 1697.66 1550.93 311.83 o
-19 38 0 167.00 376.51 169.80 o
-16 38 0 1792.21 1133.71 218.46 o
-13 38 0 328.99 547.70 217.45 o
-10 38 0 3361.47 3168.90 340.41 o
-7 38 0 1241.73 1369.87 493.04 o
-4 38 0 2752.52 2721.70 438.94 o
-1 38 0 457.05 440.23 759.96 o
-33 39 0 717.13 677.47 687.25 o
-30 39 0 170.45 -582.98 388.65 o
-27 39 0 323.88 279.82 248.93 o
-24 39 0 34.08 90.55 284.53 o
-21 39 0 1187.30 1151.46 211.78 o
-18 39 0 837.16 305.26 290.60 o
-15 39 0 8.33 103.32 195.10 o
-12 39 0 286.23 629.70 732.83 o
-9 39 0 271.46 269.16 337.51 o
-6 39 0 2272.07 1903.82 332.84 o
-3 39 0 302.93 446.24 721.27 o
-32 40 0 530.02 977.41 527.83 o
-29 40 0 58.06 -6.67 397.54 o
-26 40 0 503.78 654.77 304.19 o
-23 40 0 378.79 314.73 265.69 o
-20 40 0 3575.69 3180.42 507.38 o
-17 40 0 46.14 276.87 313.72 o
-14 40 0 1345.95 1038.51 304.72 o
-11 40 0 216.17 -312.98 248.11 o
-8 40 0 5032.44 5334.55 599.67 o
-31 41 0 833.24 1046.33 701.70 o
-28 41 0 73.64 133.40 608.99 o
-25 41 0 45.21 -182.41 286.47 o
-22 41 0 65.30 -145.36 240.40 o
-19 41 0 7.70 230.03 193.06 o
-16 41 0 558.87 868.38 416.80 o
-13 41 0 105.83 114.88 273.28 o
-10 41 0 1237.96 1429.66 377.68 o
-27 42 0 400.25 645.90 692.59 o
-24 42 0 597.63 263.23 379.06 o
-21 42 0 292.77 1867.46 2744.34 o
-18 42 0 2085.75 1600.99 287.70 o
-15 42 0 379.51 1142.76 1249.22 o
-12 42 0 2025.32 2249.37 462.70 o
-26 43 0 228.91 178.09 631.67 o
-23 43 0 1371.60 1548.86 526.40 o
-20 43 0 1011.11 891.19 355.70 o
-17 43 0 54.10 135.33 602.54 o
-1 1 1 58062.09 47173.25 989.36 o
-3 2 1 254.33 828.90 97.00 o
0 2 1 175087.50 180338.94 4245.18 o
-5 3 1 12761.70 12129.88 221.69 o
-2 3 1 17794.22 12803.41 267.17 o
1 3 1 13036.92 8066.51 174.09 o
-7 4 1 8585.37 11099.65 228.54 o
-4 4 1 2135.09 1821.65 83.38 o
-1 4 1 188306.09 157384.64 2195.52 o
2 4 1 47831.39 44950.92 747.84 o
-9 5 1 3985.31 3489.11 104.92 o
-6 5 1 224.27 584.21 58.84 o
-3 5 1 68558.63 80791.56 1186.04 o
0 5 1 63750.32 54197.44 823.08 o
3 5 1 77466.07 75476.07 1139.97 o
-11 6 1 1745.29 1382.60 70.14 o
-8 6 1 7828.02 10052.74 189.99 o
-5 6 1 14225.34 15450.83 278.88 o
-2 6 1 322029.09 370084.78 4988.79 o
1 6 1 14389.89 19711.99 348.30 o
4 6 1 13219.16 13854.89 271.57 o
-13 7 1 3704.12 3215.37 146.71 o
-10 7 1 183.82 385.66 53.96 o
-7 7 1 210772.30 227526.77 3201.06 o
-4 7 1 197.73 354.03 54.01 o
-1 7 1 348470.28 394750.66 4976.18 o
2 7 1 23988.51 21810.45 385.25 o
5 7 1 24961.98 20315.12 338.53 o
-15 8 1 666.88 409.78 69.44 o
-12 8 1 14315.54 13849.60 270.97 o
-9 8 1 15004.71 16870.18 312.77 o
-6 8 1 65862.98 65147.11 1003.24 o
-3 8 1 301598.38 288717.47 3955.69 o
0 8 1 273769.53 284742.25 3948.61 o
3 8 1 21.57 410.40 136.06 o
6 8 1 17780.51 19166.86 348.45 o
-17 9 1 2011.10 1971.07 76.16 o
-14 9 1 962.73 989.64 66.41 o
-11 9 1 3811.68 4454.39 127.34 o
-8 9 1 4778.66 6437.16 149.85 o
-5 9 1 2688.83 3476.75 234.72 o
-2 9 1 15724.75 10481.25 210.08 o
1 9 1 14806.23 12367.53 320.44 o
4 9 1 23103.38 19009.10 352.56 o
7 9 1 295.12 251.21 56.95 o
-19 10 1 56.21 74.81 44.53 o
-16 10 1 17890.27 16364.00 305.01 o
-13 10 1 26.59 118.22 67.59 o
-10 10 1 37461.14 32815.17 558.54 o
-7 10 1 864.10 793.02 64.73 o
-4 10 1 35243.11 38685.16 618.36 o
-1 10 1 20516.93 18145.84 339.40 o
2 10 1 15984.75 17690.12 349.80 o
5 10 1 18348.45 18023.81 334.50 o
8 10 1 19773.82 18846.67 349.05 o
-21 11 1 805.56 1073.17 136.45 o
-18 11 1 15963.83 17164.82 308.03 o
-15 11 1 2323.03 2719.94 93.01 o
-12 11 1 46.54 -48.29 53.79 o
-9 11 1 23448.50 24306.47 628.62 o
-6 11 1 6475.40 5864.34 137.24 o
-3 11 1 16353.30 18934.02 337.85 o
0 11 1 7819.42 8673.67 199.38 o
3 11 1 13008.61 17303.87 339.27 o
6 11 1 921.43 1170.51 73.69 o
9 11 1 2976.99 2696.07 95.83 o
-23 12 1 966.96 1298.21 151.66 o
-20 12 1 24904.65 23304.36 448.87 o
-17 12 1 31426.36 32478.05 539.70 o
-14 12 1 49310.26 47017.86 924.78 o
-11 12 1 2594.45 3198.11 105.73 o
-8 12 1 58997.31 52829.89 828.13 o
-5 12 1 85950.30 81716.79 1215.83 o
-2 12 1 138362.98 140508.00 2272.88 o
1 12 1 7433.88 7856.02 182.93 o
4 12 1 24515.84 21615.79 392.63 o
7 12 1 2858.22 2564.47 111.47 o
10 12 1 3600.62 3489.07 165.00 o
-25 13 1 621.91 430.18 150.88 o
-22 13 1 3492.65 4282.34 195.69 o
-19 13 1 122.42 357.81 97.02 o
-16 13 1 302.59 263.13 54.76 o
-13 13 1 20844.96 22954.41 425.71 o
-10 13 1 3456.13 3821.53 116.70 o
-7 13 1 7119.11 7474.85 164.92 o
-4 13 1 3895.55 3954.91 105.30 o
-1 13 1 6402.44 5907.95 151.61 o
2 13 1 986.62 1218.59 117.90 o
5 13 1 3619.24 3778.39 119.69 o
8 13 1 1255.45 902.47 70.66 o
11 13 1 7174.15 6428.67 290.50 o
-27 14 1 1660.74 1563.63 298.60 o
-24 14 1 7070.20 6250.06 288.30 o
-21 14 1 6343.63 6601.50 253.78 o
-18 14 1 66306.59 67565.84 1029.47 o
-15 14 1 365.37 436.22 69.36 o
-12 14 1 90308.64 94689.48 1401.98 o
-9 14 1 974.95 887.21 62.82 o
-6 14 1 177.74 243.85 69.95 o
-3 14 1 62011.45 67818.09 1026.27 o
0 14 1 21969.18 20494.40 364.25 o
3 14 1 48.35 -8.32 87.80 o
6 14 1 17659.84 18615.03 360.11 o
9 14 1 90.48 -54.18 50.96 o
12 14 1 1282.97 1130.82 135.23 o
-29 15 1 1283.50 982.64 170.24 o
-26 15 1 2543.98 2679.24 210.62 o
-23 15 1 3872.38 4197.36 213.33 o
-20 15 1 5472.24 5458.12 134.39 o
-17 15 1 23.96 -89.45 59.63 o
-14 15 1 13436.66 13799.69 423.82 o
-11 15 1 47631.53 48174.81 758.24 o
-8 15 1 595.14 1103.57 57.43 o
-5 15 1 15.88 48.88 98.46 o
-2 15 1 521.69 547.88 136.84 o
1 15 1 6820.98 6996.92 174.45 o
4 15 1 2804.56 2956.16 113.51 o
7 15 1 5797.94 4583.23 143.03 o
10 15 1 72.82 149.42 121.37 o
13 15 1 576.46 695.92 117.69 o
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