#------------------------------------------------------------------------------
#$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $
#$Revision: 26025 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/2010785.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_2010785_Fobs
loop_
_publ_author_name
'Norman, Nicholas C.'
'Orpen, A. Guy'
'Quayle, Michael J.'
'Rice, Craig R.'
_publ_section_title
;
 Three sulfur-containing diborane(4) compounds
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              440
_journal_page_last               444
_journal_volume                  56
_journal_year                    2000
_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                   29.6287
_cell_length_b                   29.6287
_cell_length_c                   9.4385
_exptl_crystal_F_000             3626.00
_reflns_d_resolution_high        0.7702
_[local]_cod_data_source_file    bk1489Vsup4.hkl
_[local]_cod_data_source_block   V
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' beckprp in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            614.19
_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
-1 2 0 9735.20 89.35 40.85 o
0 3 0 397.05 383.34 25.05 o
-2 4 0 50464.11 49648.88 753.09 o
-4 5 0 226659.94 239776.59 1232.85 o
-1 5 0 28821.63 33307.56 354.61 o
-3 6 0 3186.99 2015.57 50.78 o
0 6 0 14748.08 16969.75 217.69 o
-5 7 0 8973.43 7403.26 99.92 o
-2 7 0 102793.60 105132.38 901.30 o
-7 8 0 50532.68 50517.44 544.52 o
-4 8 0 8824.33 8407.55 115.97 o
-1 8 0 1330.12 1309.50 58.38 o
-6 9 0 104263.46 106141.70 901.27 o
-3 9 0 22664.60 21221.51 178.25 o
0 9 0 45658.36 46338.42 549.37 o
-8 10 0 28434.60 30367.85 347.86 o
-5 10 0 86414.75 88241.15 895.30 o
-2 10 0 118654.06 109292.06 435.22 o
-10 11 0 32.62 65.91 37.74 o
-7 11 0 29276.50 25575.79 274.78 o
-4 11 0 580.71 190.17 46.87 o
-1 11 0 15712.92 19200.36 205.34 o
-9 12 0 38736.58 44091.96 505.06 o
-6 12 0 25281.85 30831.46 264.09 o
-3 12 0 55.07 433.37 49.88 o
0 12 0 18373.96 23510.23 235.09 o
-11 13 0 34412.26 30945.00 209.80 o
-8 13 0 5086.50 7146.76 125.09 o
-5 13 0 16.36 471.16 57.20 o
-2 13 0 209.20 792.17 57.83 o
-13 14 0 24928.45 23727.31 187.17 o
-10 14 0 13578.39 11531.26 177.36 o
-7 14 0 35377.21 31006.84 233.22 o
-4 14 0 21242.08 19503.06 175.14 o
-1 14 0 10256.33 12188.84 134.32 o
-12 15 0 420.18 594.91 63.18 o
-9 15 0 163.43 56.29 63.74 o
-6 15 0 12568.31 11099.32 177.06 o
-3 15 0 6950.72 6150.03 106.29 o
0 15 0 357.67 323.10 66.17 o
-14 16 0 24054.15 24320.24 212.83 o
-11 16 0 8028.66 7274.62 123.68 o
-8 16 0 36608.00 37093.02 346.89 o
-5 16 0 36615.87 37556.01 374.96 o
-2 16 0 108.41 151.47 53.79 o
-16 17 0 1536.32 1398.67 84.99 o
-13 17 0 8822.88 9585.02 145.90 o
-10 17 0 1.37 -10.82 55.38 o
-7 17 0 10445.70 12131.27 172.05 o
-4 17 0 3505.68 2926.92 114.69 o
-1 17 0 2539.65 2506.18 90.70 o
-15 18 0 195.94 92.52 61.60 o
-12 18 0 1248.06 947.71 75.24 o
-9 18 0 300.50 267.33 66.96 o
-6 18 0 14632.05 13790.55 217.83 o
-3 18 0 105838.43 100719.09 503.20 o
0 18 0 100.63 288.39 76.64 o
-17 19 0 869.95 1307.19 104.64 o
-14 19 0 6304.53 6363.83 135.00 o
-11 19 0 34018.88 33524.02 314.56 o
-8 19 0 103876.69 101173.05 475.78 o
-5 19 0 630.51 217.06 69.38 o
-2 19 0 24302.05 22087.80 206.79 o
-19 20 0 18869.43 16333.76 240.55 o
-16 20 0 494.73 884.81 87.21 o
-13 20 0 2012.81 2466.22 100.54 o
-10 20 0 21722.00 23100.92 341.43 o
-7 20 0 20239.61 17942.71 302.23 o
-4 20 0 981.33 1501.04 110.75 o
-1 20 0 0.12 -20.23 69.81 o
-18 21 0 1245.49 1667.26 113.06 o
-15 21 0 416.39 694.51 83.85 o
-12 21 0 7297.57 6522.29 141.04 o
-9 21 0 18427.55 20433.51 228.83 o
-6 21 0 259.38 239.58 78.70 o
-3 21 0 5095.24 5941.07 232.81 o
0 21 0 10217.29 10785.42 188.13 o
-20 22 0 14968.82 12902.97 203.76 o
-17 22 0 71276.10 70687.42 405.84 o
-14 22 0 25439.90 25760.54 356.99 o
-11 22 0 6769.58 5393.85 136.39 o
-8 22 0 1.91 68.26 75.74 o
-5 22 0 19087.42 16763.57 264.43 o
-2 22 0 12177.75 13361.13 314.26 o
-22 23 0 258.77 231.65 83.40 o
-19 23 0 2008.47 2170.72 163.57 o
-16 23 0 21632.51 21330.37 295.61 o
-13 23 0 2104.41 1614.65 110.34 o
-10 23 0 24306.72 21988.42 262.26 o
-7 23 0 5508.67 5877.51 186.50 o
-4 23 0 1489.13 998.89 119.46 o
-1 23 0 9.07 55.96 89.88 o
-21 24 0 4358.73 3885.78 170.47 o
-18 24 0 11409.27 11168.39 228.95 o
-15 24 0 41685.64 38197.82 352.43 o
-12 24 0 6730.55 6916.26 175.13 o
-9 24 0 14649.94 15889.89 237.39 o
-6 24 0 4191.23 5532.75 181.71 o
-3 24 0 51.87 109.53 118.95 o
0 24 0 956.93 1164.12 215.11 o
-23 25 0 1310.45 981.24 167.31 o
-20 25 0 1042.96 926.10 143.09 o
-17 25 0 15879.67 15544.70 264.32 o
-14 25 0 7006.89 7517.34 195.90 o
-11 25 0 4237.90 3809.18 151.26 o
-8 25 0 20.51 213.59 103.64 o
-5 25 0 344.45 228.22 105.80 o
-2 25 0 883.94 861.78 116.19 o
-25 26 0 2103.43 1978.25 249.95 o
-22 26 0 2735.62 2343.94 176.88 o
-19 26 0 6931.85 7088.88 209.76 o
-16 26 0 3145.96 3151.28 151.99 o
-13 26 0 2790.74 2709.36 133.36 o
-10 26 0 3645.28 2930.89 149.00 o
-7 26 0 3786.32 3974.04 174.95 o
-4 26 0 4741.02 4441.35 183.32 o
-1 26 0 305.61 320.74 140.05 o
-24 27 0 9275.73 9423.97 399.65 o
-21 27 0 475.63 438.61 127.64 o
-18 27 0 3283.11 3114.83 164.82 o
-15 27 0 556.33 567.86 104.88 o
-12 27 0 9411.81 9968.87 264.70 o
-9 27 0 2117.36 2083.07 148.21 o
-6 27 0 328.15 250.34 109.97 o
-3 27 0 101.92 247.01 162.02 o
0 27 0 16408.76 16478.80 414.98 o
-26 28 0 906.89 1283.53 211.25 o
-23 28 0 3882.78 3720.16 257.41 o
-20 28 0 319.74 342.38 114.15 o
-17 28 0 1343.08 1301.23 145.98 o
-14 28 0 4358.90 4501.17 179.17 o
-11 28 0 4198.94 4271.66 183.11 o
-8 28 0 6069.04 5818.58 269.00 o
-5 28 0 479.03 227.23 132.41 o
-2 28 0 775.92 737.12 169.96 o
-28 29 0 12617.35 13395.46 522.31 o
-25 29 0 103.00 242.27 163.64 o
-22 29 0 8673.89 8313.32 283.13 o
-19 29 0 3705.64 3774.00 184.67 o
-16 29 0 3519.45 3293.36 183.78 o
-13 29 0 5640.40 5554.38 205.73 o
-10 29 0 16491.98 15936.53 346.78 o
-7 29 0 607.52 691.92 142.53 o
-4 29 0 1927.22 2446.22 245.06 o
-1 29 0 4119.55 4417.88 270.29 o
-27 30 0 1622.25 1474.59 227.61 o
-24 30 0 5598.23 5401.65 298.56 o
-21 30 0 2661.40 2740.15 197.69 o
-18 30 0 3956.48 4464.37 192.91 o
-15 30 0 2554.92 2437.21 193.56 o
-12 30 0 4071.72 4328.43 233.46 o
-9 30 0 11646.17 12215.85 309.12 o
-6 30 0 4404.12 4030.39 402.14 o
-3 30 0 3265.31 2996.07 344.46 o
0 30 0 1885.82 1968.84 224.12 o
-29 31 0 8103.82 7983.02 647.82 o
-26 31 0 21546.14 22018.47 562.86 o
-23 31 0 754.38 433.13 381.11 o
-20 31 0 294.74 335.07 188.99 o
-17 31 0 6413.42 6346.42 311.78 o
-14 31 0 9.35 100.43 127.12 o
-11 31 0 979.47 925.14 186.27 o
-8 31 0 746.28 789.13 151.72 o
-5 31 0 694.90 448.64 165.24 o
-2 31 0 3080.86 3116.32 451.40 o
-31 32 0 3.02 84.48 167.52 o
-28 32 0 1533.67 1381.92 226.02 o
-25 32 0 1078.10 1279.30 243.46 o
-22 32 0 7547.78 7998.98 349.13 o
-19 32 0 1671.12 1650.08 175.30 o
-16 32 0 3383.01 3515.71 232.17 o
-13 32 0 7458.27 7483.39 325.53 o
-10 32 0 1351.19 1125.83 199.49 o
-7 32 0 2172.58 2231.85 227.29 o
-4 32 0 2426.57 2490.59 245.34 o
-1 32 0 1269.97 1288.20 247.75 o
-30 33 0 3785.61 3582.57 286.59 o
-27 33 0 1260.83 1796.44 248.34 o
-24 33 0 22.60 241.88 190.37 o
-21 33 0 15276.68 15158.39 729.51 o
-18 33 0 977.01 841.85 164.18 o
-15 33 0 962.21 1216.63 265.40 o
-12 33 0 6.51 79.59 157.46 o
-9 33 0 416.01 902.68 273.17 o
-6 33 0 2458.40 3072.52 316.75 o
-3 33 0 2519.18 2304.88 250.53 o
0 33 0 311.57 533.98 229.84 o
-32 34 0 613.39 1126.45 231.81 o
-29 34 0 707.63 316.03 222.77 o
-26 34 0 2083.37 2492.13 254.65 o
-23 34 0 12.55 57.41 183.38 o
-20 34 0 341.93 1092.14 201.54 o
-17 34 0 5142.95 5629.64 279.75 o
-14 34 0 49.25 264.96 201.45 o
-11 34 0 3062.95 3165.45 272.17 o
-8 34 0 1325.48 1482.70 268.82 o
-5 34 0 101.68 519.74 224.63 o
-2 34 0 2916.69 2788.16 351.84 o
-31 35 0 38.39 303.17 201.99 o
-28 35 0 5486.51 5786.74 338.49 o
-25 35 0 1033.07 1057.01 219.40 o
-22 35 0 2772.83 2903.96 297.57 o
-19 35 0 2710.28 2539.25 221.37 o
-16 35 0 32.69 201.56 179.70 o
-13 35 0 221.72 235.38 175.33 o
-10 35 0 10.59 256.67 247.74 o
-7 35 0 1070.66 785.19 556.55 o
-4 35 0 162.45 -1.90 195.72 o
-27 36 0 1107.51 1302.43 450.80 o
-24 36 0 7200.76 7506.00 924.18 o
-21 36 0 3844.79 4209.42 305.31 o
-18 36 0 833.73 1191.35 230.96 o
-15 36 0 846.40 970.43 227.86 o
-12 36 0 109.81 333.71 273.81 o
-9 36 0 1002.85 913.05 529.10 o
-26 37 0 545.39 623.82 218.04 o
-23 37 0 3746.87 4547.86 336.20 o
-20 37 0 2184.13 2056.28 361.88 o
-17 37 0 15.25 4.25 175.31 o
-14 37 0 8737.82 8644.77 387.52 o
-11 37 0 6268.80 6772.45 452.64 o
-22 38 0 3334.94 3521.83 497.83 o
-19 38 0 1775.53 2236.83 309.75 o
-16 38 0 4783.47 5252.09 444.23 o
-1 1 1 21724.20 20192.60 336.37 o
-3 2 1 13260.43 12987.04 120.64 o
0 2 1 16437.46 16450.44 254.24 o
-5 3 1 5334.23 5029.67 64.09 o
-2 3 1 127230.77 127148.44 1386.34 o
1 3 1 121374.03 126699.35 1098.70 o
-7 4 1 10326.06 10824.24 100.56 o
-4 4 1 65347.96 64434.88 1229.24 o
-1 4 1 38472.56 40324.09 304.46 o
2 4 1 10597.99 10295.49 106.19 o
-9 5 1 64827.41 62635.75 638.54 o
-6 5 1 3466.84 4024.53 81.59 o
-3 5 1 3575.77 4375.78 66.57 o
0 5 1 3997.31 4253.11 54.78 o
3 5 1 8742.22 9410.05 138.11 o
-11 6 1 2064.37 2015.73 60.13 o
-8 6 1 36331.70 34940.75 369.22 o
-5 6 1 1589.38 2069.98 60.49 o
-2 6 1 3472.83 3745.68 64.98 o
1 6 1 27.30 83.15 44.72 o
4 6 1 133021.53 128713.07 585.45 o
-13 7 1 16674.25 16250.30 173.28 o
-10 7 1 22338.00 20618.37 188.41 o
-7 7 1 7301.69 7600.63 89.23 o
-4 7 1 1551.03 2000.09 71.68 o
-1 7 1 1912.92 2327.05 210.61 o
2 7 1 54622.21 55470.09 593.28 o
5 7 1 25197.89 23768.86 277.00 o
-15 8 1 11410.29 12778.03 179.77 o
-12 8 1 212.86 200.52 46.64 o
-9 8 1 9711.92 10020.24 141.26 o
-6 8 1 124975.59 129559.39 1047.81 o
-3 8 1 128.01 267.94 61.48 o
0 8 1 2564.51 3109.38 67.19 o
3 8 1 117170.70 116870.66 967.48 o
6 8 1 53279.92 49455.08 339.05 o
-17 9 1 5811.23 5463.55 107.44 o
-14 9 1 2560.92 3192.20 88.16 o
-11 9 1 54664.26 55445.47 380.78 o
-8 9 1 1502.00 1508.81 61.20 o
-5 9 1 1022.27 1319.03 64.34 o
-2 9 1 112498.94 114181.83 758.88 o
1 9 1 106192.05 103908.21 468.95 o
4 9 1 72.98 179.33 43.38 o
7 9 1 1263.50 1736.16 72.55 o
-19 10 1 9190.14 8939.72 134.31 o
-16 10 1 17894.05 17571.68 226.12 o
-13 10 1 2635.17 2112.14 73.95 o
-10 10 1 179675.62 180532.45 1306.28 o
-7 10 1 31218.93 33265.96 331.92 o
-4 10 1 11390.80 13829.96 141.08 o
-1 10 1 2863.97 2765.04 71.50 o
2 10 1 34049.03 33705.37 406.27 o
5 10 1 1843.20 1701.49 78.22 o
8 10 1 13448.81 13579.40 253.37 o
-21 11 1 29966.16 30601.78 300.96 o
-18 11 1 38177.14 40103.84 322.55 o
-15 11 1 5084.89 6274.54 120.93 o
-12 11 1 9235.58 9196.14 208.28 o
-9 11 1 846.72 979.77 58.74 o
-6 11 1 10018.78 11709.04 175.51 o
-3 11 1 6050.68 6069.48 106.82 o
0 11 1 4054.50 3582.38 88.18 o
3 11 1 171.70 367.66 63.17 o
6 11 1 4768.27 4125.70 108.50 o
9 11 1 26014.55 24769.87 524.11 o
-23 12 1 5094.71 5730.45 165.47 o
-20 12 1 7542.50 6387.49 139.68 o
-17 12 1 27163.54 27626.25 247.28 o
-14 12 1 59.05 13.48 46.00 o
-11 12 1 1.56 -15.61 44.08 o
-8 12 1 16738.22 17054.46 227.40 o
-5 12 1 161246.84 169192.39 984.81 o
-2 12 1 443.20 626.49 60.76 o
1 12 1 1808.56 1265.86 84.19 o
4 12 1 817.19 1229.18 79.92 o
7 12 1 2854.27 3033.21 103.58 o
10 12 1 11382.05 10823.66 190.73 o
-25 13 1 3187.57 3686.65 143.16 o
-22 13 1 1157.52 1496.80 109.50 o
-19 13 1 7971.07 6560.72 155.66 o
-16 13 1 4252.35 3276.14 91.27 o
-13 13 1 10884.10 10123.06 177.03 o
-10 13 1 99695.20 101293.72 967.87 o
-7 13 1 22910.08 23266.94 219.34 o
-4 13 1 25797.63 26883.99 314.26 o
-1 13 1 5057.82 5205.77 113.32 o
2 13 1 1917.84 1416.55 89.30 o
5 13 1 3202.65 2559.08 101.19 o
8 13 1 12454.96 12288.07 199.96 o
11 13 1 112.12 -17.30 86.94 o
-27 14 1 97.59 -57.85 112.31 o
-24 14 1 623.46 657.00 111.98 o
-21 14 1 17937.86 15809.88 202.92 o
-18 14 1 19461.00 19689.18 187.41 o
-15 14 1 51861.85 49249.70 690.37 o
-12 14 1 2453.99 1709.26 63.08 o
-9 14 1 69249.51 69665.84 316.39 o
-6 14 1 52718.80 49377.45 453.03 o
-3 14 1 6277.95 6213.91 200.54 o
0 14 1 3162.20 2065.72 78.94 o
3 14 1 19677.95 20979.21 248.32 o
6 14 1 18086.40 17190.04 242.81 o
9 14 1 4684.49 4557.21 180.55 o
12 14 1 181.82 254.47 126.40 o
-29 15 1 76.78 82.98 141.50 o
-26 15 1 1127.41 1349.47 149.44 o
-23 15 1 4.08 -20.26 82.58 o
-20 15 1 32333.54 28778.98 408.30 o
-17 15 1 26066.00 27385.40 236.02 o
-14 15 1 13092.91 14499.70 321.98 o
-11 15 1 27263.22 25908.59 693.51 o
-8 15 1 9635.10 8965.28 133.30 o
-5 15 1 10.16 57.05 55.05 o
-2 15 1 1265.57 1688.93 86.33 o
1 15 1 4081.18 4967.93 110.06 o
4 15 1 6565.26 7281.04 160.29 o
7 15 1 2486.61 2020.86 130.50 o
10 15 1 2920.67 2598.39 213.17 o
13 15 1 5881.71 5991.27 240.07 o
-31 16 1 502.23 534.58 150.03 o
-28 16 1 6773.57 6799.52 249.71 o
-25 16 1 37.92 19.99 103.26 o
-22 16 1 28627.40 29150.56 332.80 o
-19 16 1 1624.16 1326.08 106.87 o
-16 16 1 22964.22 21299.95 306.56 o
-13 16 1 8328.45 7854.92 235.92 o
-10 16 1 1296.16 959.01 72.10 o
-7 16 1 22393.55 22668.91 326.10 o
-4 16 1 14179.02 16321.77 190.53 o
-1 16 1 25.40 170.76 58.22 o
2 16 1 6825.69 5575.78 130.90 o
5 16 1 18165.61 19018.59 334.02 o
8 16 1 6482.39 6630.00 226.05 o
11 16 1 550.66 611.39 126.89 o
14 16 1 13649.58 13304.67 325.64 o
-33 17 1 8905.59 9467.51 313.15 o
-30 17 1 6094.61 5599.22 295.90 o
-27 17 1 13.20 123.02 126.51 o
-24 17 1 742.38 758.83 103.14 o
-21 17 1 2778.03 1930.52 122.10 o
-18 17 1 992.96 957.61 87.87 o
-15 17 1 2886.15 2951.03 103.51 o
-12 17 1 6014.80 5646.25 187.29 o
-9 17 1 12201.51 13260.83 165.20 o
-6 17 1 7059.51 8989.88 166.00 o
-3 17 1 121211.32 112524.70 552.60 o
0 17 1 21907.04 24063.04 219.17 o
3 17 1 157.55 380.35 75.92 o
6 17 1 1003.34 1375.23 245.62 o
9 17 1 23018.65 22050.20 396.13 o
12 17 1 2.98 75.57 119.74 o
15 17 1 18685.87 17452.70 432.66 o
-35 18 1 1182.67 1350.55 196.07 o
-32 18 1 1544.89 1344.57 189.29 o
-29 18 1 1813.62 1912.30 181.94 o
-26 18 1 22087.31 21839.38 322.29 o
-23 18 1 866.60 614.58 99.88 o
-20 18 1 2182.46 2471.15 118.17 o
-17 18 1 32374.42 32323.25 297.49 o
-14 18 1 10894.85 10215.10 158.10 o
-11 18 1 4590.23 5562.18 131.41 o
-8 18 1 1024.39 874.89 83.12 o
-5 18 1 28957.00 31440.05 410.68 o
-2 18 1 1947.57 2781.60 120.13 o
1 18 1 65862.52 60249.91 735.30 o
4 18 1 115.03 55.49 119.31 o
7 18 1 20606.63 19157.44 750.58 o
10 18 1 34.62 184.39 127.36 o
13 18 1 657.57 913.71 160.75 o
16 18 1 4547.63 4722.08 263.02 o
-37 19 1 1445.82 1785.05 254.21 o
-34 19 1 2584.60 3031.65 238.48 o
-31 19 1 3626.18 3393.46 323.14 o
-28 19 1 13138.01 13109.94 320.10 o
-25 19 1 952.40 1099.54 120.41 o
-22 19 1 22609.23 23173.24 262.38 o
-19 19 1 20739.09 20190.20 235.93 o
-16 19 1 38639.89 40602.83 360.16 o
-13 19 1 19122.48 18399.00 204.32 o
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