#------------------------------------------------------------------------------
#$Date: 2016-04-02 22:11:47 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180829 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/60/2016026.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_2016026_Fobs
loop_
_publ_author_name
'Gervasio, Giuliana'
'Marabello, Domenica'
_publ_section_title
;
 Mercuric cyanide as a receptor of pyrene
;
_journal_coeditor_code           FA3083
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m318
_journal_page_last               m320
_journal_volume                  63
_journal_year                    2007
_space_group_IT_number           36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   11.9893
_cell_length_b                   17.3480
_cell_length_c                   8.6266
_exptl_crystal_F_000             1272.00
_reflns_d_resolution_high        0.7503
_cod_data_source_file            fa3083Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '  2Hg(CN)2.C16H10 in Cmc2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            714.46
_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, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
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 -11 6918.56 6266.33 448.13 o
0 2 -11 725.54 561.53 421.15 o
2 2 -11 339.86 1016.25 505.32 o
1 3 -11 7551.53 7004.72 1046.49 o
0 0 -10 2861.61 2882.60 634.96 o
2 0 -10 475.53 369.89 249.86 o
4 0 -10 243.22 140.05 210.03 o
6 0 -10 126.56 40.25 208.14 o
1 1 -10 12828.91 11969.36 749.28 o
3 1 -10 10010.61 9668.73 521.01 o
5 1 -10 8491.50 7754.90 366.73 o
7 1 -10 6861.86 7153.82 694.19 o
0 2 -10 410.41 461.92 339.70 o
2 2 -10 539.20 519.26 183.49 o
4 2 -10 544.53 574.89 186.37 o
6 2 -10 552.06 507.09 180.48 o
1 3 -10 9481.18 8337.02 436.28 o
3 3 -10 8668.93 8632.28 415.23 o
5 3 -10 7955.34 8166.70 515.05 o
7 3 -10 6354.67 6293.09 450.20 o
0 4 -10 566.60 378.49 252.62 o
2 4 -10 251.87 100.07 146.17 o
4 4 -10 207.85 113.59 156.73 o
6 4 -10 146.16 268.64 209.25 o
1 5 -10 8809.18 8447.75 408.63 o
3 5 -10 7565.22 7308.07 391.45 o
5 5 -10 6764.90 6646.80 416.34 o
7 5 -10 5755.79 4830.31 1090.90 o
0 6 -10 2748.70 3170.49 477.59 o
2 6 -10 2981.20 3346.80 306.92 o
4 6 -10 2404.98 1932.26 245.04 o
6 6 -10 1930.83 1921.08 758.32 o
1 7 -10 6617.13 6574.58 391.01 o
3 7 -10 6220.70 6290.77 405.23 o
0 8 -10 311.41 175.18 273.76 o
2 8 -10 395.49 508.69 179.05 o
4 8 -10 336.03 358.21 298.99 o
1 9 -10 5061.79 4421.71 360.92 o
3 9 -10 4551.77 3986.89 413.27 o
0 10 -10 5244.13 5074.78 518.99 o
2 10 -10 5039.11 4980.90 458.59 o
1 11 -10 2801.33 2904.63 518.84 o
1 1 -9 16346.92 16059.48 617.62 o
3 1 -9 13393.78 13965.75 472.37 o
5 1 -9 11750.66 11504.11 378.41 o
7 1 -9 8771.41 8975.26 388.47 o
9 1 -9 5905.78 5620.47 579.99 o
0 2 -9 820.60 865.84 259.89 o
2 2 -9 1190.06 1088.41 178.15 o
4 2 -9 1590.07 1114.75 190.89 o
6 2 -9 1792.63 1843.11 215.95 o
8 2 -9 853.92 853.25 211.55 o
1 3 -9 12796.14 12854.42 444.88 o
3 3 -9 14004.30 13844.99 478.88 o
5 3 -9 13229.97 13590.80 580.53 o
7 3 -9 9945.79 9502.82 398.05 o
9 3 -9 6429.49 7282.95 816.06 o
0 4 -9 4989.93 5235.15 638.26 o
2 4 -9 2210.21 2453.10 240.38 o
4 4 -9 1826.19 1905.47 233.42 o
6 4 -9 1171.59 1160.34 213.86 o
8 4 -9 1724.56 1911.13 372.87 o
1 5 -9 14194.66 14343.70 482.28 o
3 5 -9 9993.83 9796.01 401.33 o
5 5 -9 9815.88 9196.95 449.02 o
7 5 -9 8362.49 7676.87 608.09 o
9 5 -9 6516.71 6223.19 783.29 o
0 6 -9 1973.55 1753.72 285.07 o
2 6 -9 1183.31 1090.23 190.37 o
4 6 -9 1370.08 1247.60 216.40 o
6 6 -9 1446.52 1549.76 321.90 o
8 6 -9 1503.99 1431.54 375.77 o
1 7 -9 12176.88 12365.08 461.96 o
3 7 -9 11572.97 10863.51 630.52 o
5 7 -9 8648.46 8255.05 442.79 o
7 7 -9 5346.11 4900.06 465.98 o
0 8 -9 5983.78 5705.45 460.92 o
2 8 -9 4113.29 4105.66 320.51 o
4 8 -9 4689.51 4122.57 341.58 o
6 8 -9 4517.37 4126.37 532.63 o
1 9 -9 6632.63 6848.53 362.81 o
3 9 -9 4910.49 4541.01 366.82 o
5 9 -9 5388.38 5245.35 671.73 o
7 9 -9 4649.25 4975.06 1017.50 o
0 10 -9 1180.56 917.97 259.33 o
2 10 -9 378.72 448.83 177.48 o
4 10 -9 435.54 755.38 491.30 o
6 10 -9 499.18 477.27 612.02 o
1 11 -9 4742.83 4546.17 334.59 o
3 11 -9 4413.24 4127.06 994.99 o
5 11 -9 3909.71 4860.68 763.94 o
0 12 -9 8610.81 8709.71 605.26 o
2 12 -9 8727.50 8063.24 607.67 o
4 12 -9 7143.39 7118.72 1187.00 o
1 13 -9 2353.93 1956.38 307.84 o
3 13 -9 2188.42 1174.08 752.76 o
0 14 -9 304.24 679.36 443.55 o
2 14 -9 281.05 -160.84 418.79 o
0 0 -8 9393.10 10248.10 800.02 o
2 0 -8 4257.54 4524.32 340.14 o
4 0 -8 5642.18 5707.00 315.93 o
6 0 -8 4799.03 5000.70 425.22 o
8 0 -8 3413.81 3861.93 423.69 o
10 0 -8 2683.41 2363.88 398.92 o
1 1 -8 22335.29 22173.61 563.01 o
3 1 -8 17708.46 18002.50 460.30 o
5 1 -8 15326.81 15796.81 409.84 o
7 1 -8 12214.57 12252.47 494.31 o
9 1 -8 8536.41 8304.16 464.01 o
11 1 -8 5475.50 5115.94 708.37 o
0 2 -8 4.77 112.91 158.64 o
2 2 -8 504.96 654.40 134.67 o
4 2 -8 511.20 565.54 137.36 o
6 2 -8 654.36 619.43 138.54 o
8 2 -8 89.12 -39.67 138.47 o
10 2 -8 292.03 541.85 295.37 o
1 3 -8 18888.15 19161.99 524.96 o
3 3 -8 20015.16 20803.79 561.21 o
5 3 -8 16700.74 16680.15 540.60 o
7 3 -8 12825.60 12895.24 400.81 o
9 3 -8 7269.97 6734.20 511.96 o
11 3 -8 7288.07 7358.39 1215.15 o
0 4 -8 12699.36 12004.29 515.44 o
2 4 -8 6649.63 6526.66 301.02 o
4 4 -8 5893.50 6056.05 311.13 o
6 4 -8 3230.97 3383.81 233.17 o
8 4 -8 1541.53 2064.64 305.32 o
10 4 -8 1349.72 1354.66 330.74 o
1 5 -8 20767.41 19951.28 553.44 o
3 5 -8 14315.52 15043.34 766.35 o
5 5 -8 13195.74 13352.88 459.55 o
7 5 -8 11709.96 12179.08 573.26 o
9 5 -8 9814.88 10454.05 587.13 o
0 6 -8 4360.45 4204.31 347.84 o
2 6 -8 8003.57 8317.28 358.26 o
4 6 -8 6538.42 6669.60 325.40 o
6 6 -8 5515.82 5251.47 322.98 o
8 6 -8 1678.56 1687.13 302.88 o
10 6 -8 2137.33 2373.77 438.18 o
1 7 -8 12506.88 12207.81 395.61 o
3 7 -8 13414.46 12728.14 557.14 o
5 7 -8 10789.98 10340.25 426.28 o
7 7 -8 7906.05 8336.75 497.34 o
9 7 -8 4181.19 4163.54 485.52 o
0 8 -8 6118.52 6012.60 426.30 o
2 8 -8 3605.10 3059.59 253.11 o
4 8 -8 4291.77 3995.29 279.21 o
6 8 -8 3162.32 3340.17 403.50 o
8 8 -8 1803.16 1715.43 316.10 o
10 8 -8 1272.79 932.27 584.07 o
1 9 -8 11379.06 11212.10 397.19 o
3 9 -8 9690.63 10013.91 405.37 o
5 9 -8 8587.84 8452.29 563.30 o
7 9 -8 6817.45 7445.48 693.44 o
9 9 -8 5071.12 4992.54 927.67 o
0 10 -8 10522.29 9755.91 537.88 o
2 10 -8 9078.95 9056.44 510.27 o
4 10 -8 8093.04 7460.35 551.34 o
6 10 -8 6792.45 6767.67 627.19 o
8 10 -8 5060.90 4485.00 716.55 o
1 11 -8 5782.72 5586.66 308.46 o
3 11 -8 4430.83 4796.85 323.61 o
5 11 -8 4128.25 3421.97 372.91 o
7 11 -8 3887.78 3189.59 397.65 o
0 12 -8 3225.33 2634.56 355.04 o
2 12 -8 1352.92 1082.38 200.29 o
4 12 -8 1556.55 1246.71 277.03 o
6 12 -8 1007.77 848.37 213.51 o
1 13 -8 3534.38 3892.55 307.80 o
3 13 -8 4552.61 4260.15 422.79 o
5 13 -8 4119.01 3954.20 434.15 o
7 13 -8 2587.04 2067.49 735.98 o
0 14 -8 14273.60 14182.42 828.27 o
2 14 -8 8622.73 8087.51 534.59 o
4 14 -8 7679.36 7389.18 548.56 o
1 15 -8 2547.59 2472.28 353.64 o
3 15 -8 1046.06 823.27 376.55 o
0 16 -8 2046.56 2533.43 651.61 o
2 16 -8 742.43 1443.13 752.45 o
1 1 -7 29036.23 28798.48 629.64 o
3 1 -7 23215.11 24113.78 519.56 o
5 1 -7 21975.06 22745.43 464.74 o
7 1 -7 17254.62 17428.91 419.30 o
9 1 -7 13027.27 13405.92 502.85 o
11 1 -7 7922.95 8335.21 518.18 o
0 2 -7 23130.24 21747.02 672.36 o
2 2 -7 13585.93 13791.16 357.12 o
4 2 -7 15295.65 15090.03 364.93 o
6 2 -7 12393.60 12397.67 356.91 o
8 2 -7 12310.38 11987.05 356.50 o
10 2 -7 5094.81 4712.01 364.32 o
12 2 -7 4972.20 5233.78 588.25 o
1 3 -7 25276.01 25396.39 600.76 o
3 3 -7 26349.92 27948.72 568.84 o
5 3 -7 19330.47 19315.07 470.71 o
7 3 -7 12600.28 13218.47 383.16 o
9 3 -7 7075.67 6759.82 344.89 o
11 3 -7 6808.13 6081.31 514.18 o
0 4 -7 5746.83 5983.26 336.74 o
2 4 -7 1483.30 1651.18 181.48 o
4 4 -7 1960.39 2359.27 178.02 o
6 4 -7 1521.51 1678.95 158.74 o
8 4 -7 3428.89 3435.24 287.22 o
10 4 -7 1220.66 1153.91 259.03 o
1 5 -7 24882.84 24566.56 506.48 o
3 5 -7 16193.70 16114.02 452.88 o
5 5 -7 17015.34 17075.65 434.38 o
7 5 -7 13911.84 13471.37 572.98 o
9 5 -7 11322.66 11810.52 567.13 o
11 5 -7 6145.73 5880.44 600.61 o
0 6 -7 9965.49 10421.45 419.30 o
2 6 -7 8388.87 8024.82 312.99 o
4 6 -7 10224.62 10176.35 360.95 o
6 6 -7 10207.17 10304.41 331.00 o
8 6 -7 8040.53 8121.60 461.11 o
10 6 -7 4516.13 4228.37 443.37 o
1 7 -7 16220.62 16961.72 441.15 o
3 7 -7 18275.94 18711.69 507.77 o
5 7 -7 15425.34 15837.05 442.02 o
7 7 -7 11451.77 11474.28 486.07 o
9 7 -7 6918.15 7181.27 508.91 o
11 7 -7 5410.98 5285.46 1028.98 o
0 8 -7 17209.08 17796.28 775.57 o
2 8 -7 11304.11 11647.28 338.39 o
4 8 -7 9306.73 9311.17 321.70 o
6 8 -7 6318.72 7023.85 625.87 o
8 8 -7 5958.90 5734.91 366.46 o
10 8 -7 3401.68 3198.52 411.08 o
1 9 -7 11565.45 11581.12 340.88 o
3 9 -7 8892.94 8626.91 315.04 o
5 9 -7 8731.19 8596.25 401.64 o
7 9 -7 6410.27 5576.18 354.90 o
9 9 -7 4360.36 4147.04 348.93 o
11 9 -7 3526.06 1933.16 764.27 o
0 10 -7 6757.02 6140.10 394.44 o
2 10 -7 7811.40 7411.51 288.11 o
4 10 -7 6956.90 5979.32 396.35 o
6 10 -7 6286.40 6097.35 381.77 o
8 10 -7 3173.26 2651.65 283.58 o
10 10 -7 2369.03 1905.73 534.69 o
1 11 -7 12974.77 12790.83 345.48 o
3 11 -7 9410.05 9587.25 378.76 o
5 11 -7 6860.70 5870.94 427.94 o
7 11 -7 5518.65 5277.75 340.79 o
9 11 -7 4378.04 4520.77 371.28 o
0 12 -7 8164.23 8474.68 540.67 o
2 12 -7 11372.27 12045.63 435.58 o
4 12 -7 11832.26 11689.18 551.85 o
6 12 -7 11282.53 10772.12 442.56 o
8 12 -7 6641.63 5964.96 391.86 o
1 13 -7 2946.89 2822.89 232.17 o
3 13 -7 3882.85 3629.45 363.64 o
5 13 -7 4937.82 4382.38 423.74 o
7 13 -7 3626.70 3492.53 301.28 o
0 14 -7 899.89 1410.51 280.08 o
2 14 -7 1237.08 1182.72 213.39 o
4 14 -7 1739.11 1333.74 291.26 o
6 14 -7 2260.37 2284.78 289.81 o
1 15 -7 6547.04 6738.67 394.09 o
3 15 -7 4633.59 4273.58 438.92 o
5 15 -7 3231.81 2841.36 393.57 o
7 15 -7 2810.47 3897.37 684.26 o
0 16 -7 8892.71 9312.51 694.41 o
2 16 -7 10986.65 9751.45 639.57 o
4 16 -7 9275.96 8546.33 618.78 o
6 16 -7 7568.32 8270.31 1451.52 o
1 17 -7 1380.02 1466.74 268.22 o
3 17 -7 1086.23 1184.94 679.52 o
0 18 -7 901.98 1426.34 578.40 o
2 18 -7 491.72 84.22 668.17 o
0 0 -6 51350.50 50515.06 1990.68 o
2 0 -6 44557.11 45745.16 945.02 o
4 0 -6 41486.82 43115.38 959.63 o
6 0 -6 29482.60 30505.15 761.57 o
8 0 -6 10878.77 11331.40 461.11 o
10 0 -6 11974.80 12820.33 771.16 o
12 0 -6 9815.04 10050.29 779.88 o
1 1 -6 31888.99 32107.01 544.19 o
3 1 -6 28169.79 28306.25 570.25 o
5 1 -6 25173.38 25685.33 468.36 o
7 1 -6 20738.10 21585.22 448.06 o
9 1 -6 14996.64 15406.97 458.81 o
11 1 -6 9185.11 8716.09 478.66 o
13 1 -6 5315.94 4978.38 697.58 o
0 2 -6 2552.54 2892.22 207.45 o
2 2 -6 3598.47 3751.50 174.77 o
4 2 -6 1928.65 1982.78 136.83 o
6 2 -6 967.60 1042.79 115.43 o
8 2 -6 135.34 239.19 98.26 o
10 2 -6 156.75 108.81 146.27 o
12 2 -6 258.44 361.23 279.43 o
1 3 -6 31617.04 31922.51 522.65 o
3 3 -6 30398.97 31069.79 531.88 o
5 3 -6 22190.92 23916.65 442.48 o
7 3 -6 16216.56 16578.70 361.13 o
9 3 -6 8322.95 8133.33 336.13 o
11 3 -6 8373.67 8233.19 497.09 o
13 3 -6 5009.52 5235.85 761.22 o
0 4 -6 45516.75 45718.08 969.22 o
2 4 -6 29995.72 29846.82 559.86 o
4 4 -6 32053.13 32139.36 545.55 o
6 4 -6 24314.99 24980.03 450.52 o
8 4 -6 13840.32 13903.56 390.81 o
10 4 -6 10871.98 10041.44 452.05 o
12 4 -6 7746.47 7778.42 666.95 o
1 5 -6 28140.31 28435.44 526.45 o
3 5 -6 21121.41 21518.49 506.95 o
5 5 -6 18471.82 19585.12 406.92 o
7 5 -6 13554.95 13391.41 400.96 o
9 5 -6 10999.95 11082.51 419.92 o
11 5 -6 5625.65 5970.25 494.38 o
13 5 -6 3532.32 2894.15 842.96 o
0 6 -6 3387.10 3306.14 341.66 o
2 6 -6 5477.73 5585.20 195.56 o
4 6 -6 5842.35 5846.62 214.96 o
6 6 -6 5884.86 5906.24 197.02 o
8 6 -6 3175.47 2917.20 251.31 o
10 6 -6 2637.51 2427.67 286.40 o
12 6 -6 1966.18 1998.81 355.14 o
1 7 -6 19003.81 19067.78 398.85 o
3 7 -6 17041.56 16668.68 454.23 o
5 7 -6 15372.36 15364.73 370.13 o
7 7 -6 13834.80 13938.90 546.23 o
9 7 -6 7930.62 7787.13 368.46 o
11 7 -6 6893.31 6770.86 480.32 o
0 8 -6 39179.58 39278.50 890.85 o
2 8 -6 13898.49 13747.29 452.11 o
4 8 -6 16051.77 15688.09 374.44 o
6 8 -6 9447.92 9646.85 510.65 o
8 8 -6 9642.72 9084.33 470.13 o
10 8 -6 5084.16 4698.11 368.00 o
12 8 -6 3950.99 5328.16 1045.40 o
1 9 -6 15796.30 16109.64 352.02 o
3 9 -6 15570.93 15191.14 399.66 o
5 9 -6 13846.42 13482.48 473.44 o
7 9 -6 9168.35 9603.28 385.81 o
9 9 -6 6649.50 5940.72 371.67 o
11 9 -6 4521.56 4711.55 359.52 o
0 10 -6 19718.15 19121.04 584.29 o
2 10 -6 15113.69 15761.80 350.78 o
4 10 -6 13244.59 13316.78 499.43 o
6 10 -6 9961.27 10543.54 437.08 o
8 10 -6 7598.71 7428.74 344.44 o
10 10 -6 5104.26 5818.75 363.84 o
1 11 -6 12971.08 12602.34 322.03 o
3 11 -6 7391.53 7457.18 266.08 o
5 11 -6 5776.89 5746.23 308.87 o
7 11 -6 5289.95 5358.58 318.20 o
9 11 -6 3592.64 3412.26 290.09 o
11 11 -6 2693.71 2247.35 758.48 o
0 12 -6 21192.13 21052.56 653.06 o
2 12 -6 7578.50 7421.51 281.49 o
4 12 -6 8607.13 8235.12 374.53 o
6 12 -6 5086.10 4790.83 409.46 o
8 12 -6 5545.15 4834.75 337.14 o
10 12 -6 2673.32 2809.07 521.73 o
1 13 -6 9512.89 9918.36 448.70 o
3 13 -6 11270.39 11303.33 466.56 o
5 13 -6 10772.58 10648.30 421.73 o
7 13 -6 7203.08 6564.88 353.80 o
9 13 -6 5053.21 4741.21 352.98 o
0 14 -6 17607.39 18351.13 886.89 o
2 14 -6 12054.59 12197.78 426.42 o
4 14 -6 10502.45 12055.12 564.22 o
6 14 -6 7927.34 7662.66 392.88 o
8 14 -6 7213.69 6587.24 428.80 o
1 15 -6 4938.38 5182.42 323.59 o
3 15 -6 3610.48 3701.69 343.75 o
5 15 -6 3546.35 3224.76 460.76 o
7 15 -6 3411.90 3466.75 308.33 o
0 16 -6 2870.15 2591.24 372.13 o
2 16 -6 1717.72 1779.05 246.98 o
4 16 -6 2220.95 2042.18 335.15 o
6 16 -6 1585.86 1491.59 291.79 o
1 17 -6 5216.85 4833.13 442.23 o
3 17 -6 4052.24 3907.48 427.06 o
5 17 -6 3941.49 3529.38 485.98 o
0 18 -6 8146.55 8543.42 971.13 o
2 18 -6 7242.13 6493.33 542.90 o
4 18 -6 7252.73 6075.84 1187.04 o
1 19 -6 1500.64 1317.68 327.87 o
3 19 -6 1467.66 1106.44 730.14 o
1 1 -5 35995.80 36875.41 479.29 o
3 1 -5 30889.48 32221.09 464.05 o
5 1 -5 25669.51 26855.41 425.22 o
7 1 -5 18362.07 18670.14 389.68 o
9 1 -5 13147.23 13331.57 416.92 o
11 1 -5 8367.90 8798.28 458.52 o
13 1 -5 5062.98 5372.09 478.24 o
0 2 -5 102662.84 105919.77 1621.67 o
2 2 -5 50611.54 50626.89 703.20 o
4 2 -5 61911.14 63424.54 838.36 o
6 2 -5 46262.75 46256.31 834.47 o
8 2 -5 50382.38 51501.92 863.49 o
10 2 -5 21540.66 22648.67 644.16 o
12 2 -5 17156.86 17661.30 695.94 o
14 2 -5 6329.30 6990.88 1316.06 o
1 3 -5 34209.11 34071.58 520.41 o
3 3 -5 31250.31 31561.64 439.88 o
5 3 -5 24742.76 24834.60 405.68 o
7 3 -5 18080.43 18475.48 414.71 o
9 3 -5 12160.75 11957.17 388.59 o
11 3 -5 7568.15 6865.97 533.88 o
13 3 -5 4687.27 4634.23 544.54 o
0 4 -5 5963.26 6588.94 395.43 o
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