#------------------------------------------------------------------------------
#$Date: 2016-04-02 21:54:58 +0300 (Sat, 02 Apr 2016) $
#$Revision: 180809 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/40/2014099.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_2014099_Fobs
loop_
_publ_author_name
'Mills, Allison M.'
'Ruck, Michael'
_publ_section_title
;
 Cerium iron sulfide, Ce~3~Fe~1.94~S~7~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i71
_journal_page_last               i72
_journal_volume                  60
_journal_year                    2004
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   10.0958
_cell_length_b                   10.0958
_cell_length_c                   5.9608
_exptl_crystal_F_000             672.88
_reflns_d_resolution_high        0.7521
_cod_data_source_file            bc1047Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     'AM27 Ce3Fe1.94S7'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            285.56
_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, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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
0 1 -7 2840.47 2628.17 45.66 o
-1 2 -7 1008.97 749.46 56.12 o
0 2 -7 5119.52 4522.72 169.94 o
-2 3 -7 368.34 324.26 25.20 o
-1 3 -7 75.81 68.18 18.20 o
0 3 -7 1112.36 974.76 37.61 o
-3 4 -7 6047.84 6015.00 134.66 o
-2 4 -7 16.27 80.50 21.49 o
-1 4 -7 80.62 125.25 48.92 o
0 4 -7 939.37 914.29 69.68 o
-4 5 -7 145.40 96.28 18.80 o
-3 5 -7 6826.89 6587.01 291.47 o
-2 5 -7 144.35 122.54 36.22 o
-1 5 -7 5230.64 3699.45 217.41 o
0 5 -7 687.82 579.33 27.77 o
-4 6 -7 534.62 390.46 34.21 o
-3 6 -7 2280.14 1543.84 119.70 o
-2 6 -7 575.42 608.83 168.46 o
0 0 -6 9520.71 9305.92 71.59 o
0 1 -6 442.46 405.54 13.58 o
-1 2 -6 4649.13 4530.76 112.53 o
0 2 -6 4784.93 4559.14 80.33 o
-2 3 -6 445.23 499.19 22.97 o
-1 3 -6 10402.29 10062.83 235.44 o
0 3 -6 2121.68 2305.66 33.48 o
-3 4 -6 2945.60 3110.49 80.82 o
-2 4 -6 2216.89 2461.26 52.79 o
-1 4 -6 1715.94 1707.56 54.92 o
0 4 -6 1534.80 1573.68 54.04 o
-4 5 -6 1783.21 1950.65 19.60 o
-3 5 -6 1670.52 1709.77 56.06 o
-2 5 -6 928.59 994.88 75.39 o
-1 5 -6 4835.31 4839.29 112.58 o
0 5 -6 1994.07 1824.26 82.89 o
-5 6 -6 9016.85 8605.75 223.15 o
-4 6 -6 29.11 32.51 12.61 o
-3 6 -6 2783.26 2589.03 77.22 o
-2 6 -6 1344.83 1184.96 85.32 o
-1 6 -6 2568.20 2287.96 92.96 o
0 6 -6 780.76 702.98 51.89 o
-6 7 -6 1745.61 1486.86 60.29 o
-5 7 -6 2842.37 2714.99 143.39 o
-4 7 -6 1197.63 1082.14 44.16 o
-3 7 -6 8568.28 6957.56 294.57 o
-2 7 -6 1193.45 1154.17 64.09 o
-1 7 -6 1716.56 1471.78 80.58 o
0 7 -6 205.37 126.31 14.72 o
-7 8 -6 1708.63 1171.75 33.63 o
-6 8 -6 8.15 29.70 14.35 o
-5 8 -6 595.42 432.96 34.85 o
-4 8 -6 1328.15 1052.35 50.44 o
-3 8 -6 452.38 334.89 27.75 o
-2 8 -6 1265.15 914.88 49.67 o
-1 8 -6 1448.38 1237.51 129.75 o
0 1 -5 5435.69 5429.74 46.59 o
-1 2 -5 3420.75 3371.83 71.40 o
0 2 -5 7401.45 7148.96 90.08 o
-2 3 -5 1536.53 1553.94 30.71 o
-1 3 -5 2642.38 2682.19 68.50 o
0 3 -5 8402.77 8605.03 105.53 o
-3 4 -5 16530.30 16423.14 324.90 o
-2 4 -5 340.65 340.99 14.24 o
-1 4 -5 316.40 321.90 13.26 o
0 4 -5 256.23 250.55 12.56 o
-4 5 -5 121.16 120.94 12.61 o
-3 5 -5 9739.50 9730.71 232.37 o
-2 5 -5 111.56 99.89 13.95 o
-1 5 -5 16295.09 15629.41 521.29 o
0 5 -5 357.78 356.65 21.47 o
-5 6 -5 1693.42 1690.68 86.90 o
-4 6 -5 373.40 296.87 11.87 o
-3 6 -5 4766.15 4274.84 135.96 o
-2 6 -5 2.49 54.69 22.42 o
-1 6 -5 289.98 297.85 14.45 o
0 6 -5 1128.24 1057.35 50.48 o
-6 7 -5 3491.72 3341.26 126.11 o
-5 7 -5 3535.42 3464.12 138.93 o
-4 7 -5 4418.48 4249.17 162.28 o
-3 7 -5 863.42 890.19 42.13 o
-2 7 -5 351.84 367.58 27.01 o
-1 7 -5 15267.96 14871.71 566.67 o
0 7 -5 426.99 343.64 25.31 o
-7 8 -5 2348.14 2111.22 65.93 o
-6 8 -5 4839.19 4440.33 258.26 o
-5 8 -5 6858.48 6700.37 253.14 o
-4 8 -5 2281.92 2033.58 53.82 o
-3 8 -5 235.13 191.24 16.33 o
-2 8 -5 4477.80 4189.66 125.45 o
-1 8 -5 257.24 154.92 19.83 o
0 8 -5 300.03 304.30 27.99 o
-8 9 -5 2277.07 1839.14 127.23 o
-7 9 -5 1518.82 1324.78 79.85 o
-6 9 -5 82.83 65.09 33.10 o
-5 9 -5 3551.76 3375.66 168.77 o
-4 9 -5 1600.78 1403.60 80.57 o
-3 9 -5 2275.90 2106.94 156.80 o
-2 9 -5 1321.72 1113.17 58.61 o
-1 9 -5 271.02 173.31 29.38 o
0 9 -5 803.98 657.77 35.00 o
-7 10 -5 1126.57 710.08 37.09 o
-6 10 -5 1715.35 1232.03 100.01 o
-5 10 -5 181.77 161.61 26.44 o
-4 10 -5 556.40 382.60 39.65 o
-3 10 -5 65.14 82.47 17.83 o
0 0 -4 78406.14 70403.09 246.67 o
0 1 -4 1570.02 1395.24 38.39 o
-1 2 -4 2791.22 2314.29 34.31 o
0 2 -4 2397.39 2057.05 46.50 o
-2 3 -4 218.69 179.98 10.17 o
-1 3 -4 18663.24 16362.62 295.28 o
0 3 -4 2371.40 2018.51 49.08 o
-3 4 -4 3475.79 3397.99 41.41 o
-2 4 -4 12669.73 12875.62 326.85 o
-1 4 -4 13264.41 13380.04 212.12 o
0 4 -4 2126.66 2103.42 43.20 o
-4 5 -4 5858.38 5561.96 144.85 o
-3 5 -4 3716.24 3431.04 107.78 o
-2 5 -4 1790.26 1705.56 64.13 o
-1 5 -4 4847.15 4530.45 166.29 o
0 5 -4 3081.14 2878.83 77.03 o
-5 6 -4 18430.32 17208.38 633.37 o
-4 6 -4 49.25 64.94 11.91 o
-3 6 -4 1405.33 1428.35 53.74 o
-2 6 -4 3680.38 3442.97 159.61 o
-1 6 -4 1703.78 1599.18 57.34 o
0 6 -4 405.51 380.46 18.07 o
-6 7 -4 694.67 654.74 29.60 o
-5 7 -4 1215.59 1091.47 57.18 o
-4 7 -4 1173.60 1141.79 51.42 o
-3 7 -4 19748.90 19013.85 740.97 o
-2 7 -4 4499.86 4088.70 158.95 o
-1 7 -4 4172.15 3593.99 160.53 o
0 7 -4 203.73 184.81 10.51 o
-7 8 -4 1330.63 1265.76 52.22 o
-6 8 -4 54.19 116.05 30.79 o
-5 8 -4 195.36 145.13 19.47 o
-4 8 -4 1415.80 1267.40 41.35 o
-3 8 -4 2331.35 2087.03 81.01 o
-2 8 -4 2114.01 2038.38 105.18 o
-1 8 -4 4404.79 4170.45 218.23 o
0 8 -4 11560.74 11260.53 468.24 o
-8 9 -4 1192.53 1165.77 80.88 o
-7 9 -4 3677.05 3405.70 191.32 o
-6 9 -4 14393.51 14155.94 576.70 o
-5 9 -4 188.31 177.82 18.13 o
-4 9 -4 2867.89 2673.62 123.45 o
-3 9 -4 1065.24 938.35 53.68 o
-2 9 -4 1124.93 1056.53 26.45 o
-1 9 -4 3330.38 3052.12 128.66 o
0 9 -4 246.62 186.36 23.84 o
-9 10 -4 114.16 81.90 18.63 o
-8 10 -4 874.60 890.72 72.54 o
-7 10 -4 821.16 641.66 29.99 o
-6 10 -4 65.67 46.16 13.32 o
-5 10 -4 522.74 498.60 42.08 o
-4 10 -4 9319.80 8683.58 528.65 o
-3 10 -4 2046.58 1772.55 79.17 o
-2 10 -4 1326.07 1271.41 65.49 o
-1 10 -4 1057.62 842.63 88.34 o
0 10 -4 802.52 816.21 37.62 o
-8 11 -4 1702.98 1364.14 83.57 o
-7 11 -4 370.93 304.74 33.69 o
-6 11 -4 2141.72 1844.02 114.04 o
-5 11 -4 2904.33 2724.09 194.75 o
-4 11 -4 5751.30 4960.75 367.07 o
-3 11 -4 381.71 250.78 47.31 o
0 1 -3 6172.37 5184.76 63.98 o
-1 2 -3 4444.66 3831.55 101.48 o
0 2 -3 26614.91 24864.25 558.64 o
-2 3 -3 1987.67 1732.94 61.29 o
-1 3 -3 4964.27 4147.40 103.40 o
0 3 -3 12401.57 10696.49 255.53 o
-3 4 -3 25368.67 22248.02 878.19 o
-2 4 -3 62.15 134.14 38.87 o
-1 4 -3 2660.11 2162.03 86.01 o
0 4 -3 7751.58 6287.37 274.89 o
-4 5 -3 180.85 142.43 7.88 o
-3 5 -3 17197.16 13873.27 614.83 o
-2 5 -3 1409.47 1062.51 56.05 o
-1 5 -3 24082.57 20534.49 788.64 o
0 5 -3 5759.01 5457.00 259.62 o
-5 6 -3 2272.50 2039.03 100.21 o
-4 6 -3 896.81 783.56 39.78 o
-3 6 -3 8922.46 8268.00 345.38 o
-2 6 -3 4898.33 4536.70 166.29 o
-1 6 -3 1384.80 1320.42 70.53 o
0 6 -3 3971.90 3527.15 167.58 o
-6 7 -3 14396.00 13593.88 603.62 o
-5 7 -3 3249.22 2945.96 117.05 o
-4 7 -3 12475.13 11969.05 524.48 o
-3 7 -3 1402.48 1293.30 60.31 o
-2 7 -3 1402.07 1222.26 65.43 o
-1 7 -3 15845.02 15061.12 821.11 o
0 7 -3 725.22 684.26 34.88 o
-7 8 -3 8352.11 7588.97 289.59 o
-6 8 -3 2845.40 2563.53 118.27 o
-5 8 -3 7259.12 7000.69 294.58 o
-4 8 -3 72.87 85.29 15.94 o
-3 8 -3 958.39 897.80 46.88 o
-2 8 -3 2849.83 2481.21 89.09 o
-1 8 -3 416.70 391.74 19.61 o
0 8 -3 190.06 194.79 20.20 o
-8 9 -3 10168.82 10225.64 369.80 o
-7 9 -3 978.11 952.30 35.66 o
-6 9 -3 258.74 295.46 38.89 o
-5 9 -3 1632.20 1544.26 104.04 o
-4 9 -3 13468.54 12344.32 442.26 o
-3 9 -3 5241.93 4800.34 207.21 o
-2 9 -3 921.97 902.75 40.87 o
-1 9 -3 119.20 86.85 15.18 o
0 9 -3 979.14 1002.74 42.48 o
-9 10 -3 1217.65 1059.85 86.96 o
-8 10 -3 2790.04 2690.37 122.15 o
-7 10 -3 998.50 1019.09 55.24 o
-6 10 -3 1772.29 1761.90 62.68 o
-5 10 -3 677.19 668.02 40.30 o
-4 10 -3 710.78 683.59 36.64 o
-3 10 -3 622.20 647.52 44.64 o
-2 10 -3 8468.52 8054.91 306.02 o
-1 10 -3 1525.60 1411.67 62.12 o
0 10 -3 7422.20 7105.66 359.85 o
-10 11 -3 219.04 159.96 24.86 o
-9 11 -3 90.66 64.37 17.60 o
-8 11 -3 8535.33 8618.45 399.55 o
-7 11 -3 1547.83 1398.55 94.95 o
-6 11 -3 6737.16 6212.78 291.73 o
-5 11 -3 307.83 272.34 25.36 o
-4 11 -3 275.62 172.59 17.50 o
-3 11 -3 351.90 343.43 31.45 o
-2 11 -3 1768.62 1505.83 104.28 o
-1 11 -3 1441.14 1230.88 84.22 o
-8 12 -3 1323.41 1023.85 107.30 o
-7 12 -3 27.34 46.08 16.76 o
-6 12 -3 1940.03 1666.32 124.06 o
-5 12 -3 2344.61 1923.16 109.28 o
-4 12 -3 4117.25 3478.12 284.75 o
0 0 -2 60442.20 55715.46 326.50 o
0 1 -2 1603.90 1454.01 40.33 o
-1 2 -2 16363.03 15700.67 527.24 o
0 2 -2 37036.06 37701.12 931.67 o
-2 3 -2 3194.83 2834.89 90.16 o
-1 3 -2 26099.77 25527.20 995.68 o
0 3 -2 7910.06 6751.35 270.54 o
-3 4 -2 21234.37 18295.45 971.45 o
-2 4 -2 12405.81 10352.76 455.84 o
-1 4 -2 1185.25 991.69 66.38 o
0 4 -2 11913.61 9881.56 489.40 o
-4 5 -2 3831.67 3181.09 135.29 o
-3 5 -2 7790.33 6371.68 252.24 o
-2 5 -2 2836.08 2194.96 99.21 o
-1 5 -2 8876.94 7146.16 351.90 o
0 5 -2 2533.80 2028.87 91.80 o
-5 6 -2 16194.30 13312.05 589.80 o
-4 6 -2 384.53 328.82 16.90 o
-3 6 -2 5394.39 4290.98 183.29 o
-2 6 -2 4242.45 3294.42 163.16 o
-1 6 -2 14013.60 11495.97 502.72 o
0 6 -2 2362.19 2262.38 102.20 o
-6 7 -2 9972.64 9780.60 420.25 o
-5 7 -2 8360.64 7961.00 338.65 o
-4 7 -2 7182.72 6946.40 259.75 o
-3 7 -2 22073.28 21989.59 928.28 o
-2 7 -2 6941.13 6821.87 306.37 o
-1 7 -2 9584.13 9416.26 415.71 o
0 7 -2 2010.68 1865.92 81.64 o
-7 8 -2 1762.32 1718.72 67.34 o
-6 8 -2 283.36 335.87 24.72 o
-5 8 -2 4154.42 4029.71 192.52 o
-4 8 -2 3510.83 3399.95 158.00 o
-3 8 -2 811.14 790.78 34.90 o
-2 8 -2 7816.06 7687.92 339.92 o
-1 8 -2 2172.55 2211.32 85.03 o
0 8 -2 10586.75 10527.48 444.57 o
-8 9 -2 2016.18 1868.22 91.03 o
-7 9 -2 64.67 74.54 9.99 o
-6 9 -2 16788.21 16964.82 1176.34 o
-5 9 -2 3905.40 3779.91 170.84 o
-4 9 -2 5592.09 5503.20 232.41 o
-3 9 -2 5462.42 5367.45 185.20 o
-2 9 -2 2621.24 2645.92 96.45 o
-1 9 -2 4159.46 3892.63 137.19 o
0 9 -2 598.38 561.55 15.93 o
-9 10 -2 229.40 217.88 19.04 o
-8 10 -2 1924.74 2025.53 89.69 o
-7 10 -2 663.86 660.17 32.34 o
-6 10 -2 26.20 41.34 14.91 o
-5 10 -2 3020.32 2916.66 134.00 o
-4 10 -2 7949.92 8188.34 383.11 o
-3 10 -2 402.58 447.11 28.37 o
-2 10 -2 9931.77 10577.01 509.96 o
-1 10 -2 4147.63 4168.02 148.11 o
0 10 -2 6220.64 5858.05 261.81 o
-10 11 -2 3313.57 3584.15 168.56 o
-9 11 -2 1361.08 1195.41 51.58 o
-8 11 -2 3536.57 3321.38 165.84 o
-7 11 -2 9455.58 9377.82 346.53 o
-6 11 -2 4072.41 4098.93 146.53 o
-5 11 -2 180.36 197.17 18.12 o
-4 11 -2 9591.37 9993.07 529.88 o
-3 11 -2 1123.00 1110.87 54.83 o
-2 11 -2 3.17 0.34 12.58 o
-1 11 -2 632.62 677.96 48.16 o
0 11 -2 2301.53 1660.13 109.02 o
-10 12 -2 1146.58 874.98 83.85 o
-9 12 -2 1125.57 1005.45 70.84 o
-8 12 -2 50.43 47.53 17.94 o
-7 12 -2 2425.96 2346.39 124.28 o
-6 12 -2 1654.00 1709.91 100.71 o
-5 12 -2 875.69 899.24 63.12 o
-4 12 -2 3816.33 3695.94 337.69 o
-3 12 -2 585.13 490.16 57.21 o
-2 12 -2 3291.61 2342.39 120.53 o
0 1 -1 5147.16 4620.78 148.09 o
-1 2 -1 8978.66 8302.60 396.86 o
0 2 -1 40533.86 42722.42 1736.36 o
-2 3 -1 4038.79 3551.50 175.03 o
-1 3 -1 3296.38 2983.32 147.96 o
0 3 -1 29684.22 28873.69 1417.43 o
-3 4 -1 32458.33 32000.12 1709.51 o
-2 4 -1 484.66 446.10 18.58 o
-1 4 -1 1471.47 1210.10 62.49 o
0 4 -1 10739.42 9276.81 378.31 o
-4 5 -1 31.29 63.90 8.19 o
-3 5 -1 16727.17 15021.72 586.99 o
-2 5 -1 3229.51 2752.38 115.09 o
-1 5 -1 40986.68 39624.23 1896.39 o
0 5 -1 7756.87 6528.84 264.78 o
-5 6 -1 701.97 606.76 39.70 o
-4 6 -1 5855.25 4876.81 216.90 o
-3 6 -1 12639.12 11361.91 457.80 o
-2 6 -1 4283.30 3662.63 182.43 o
-1 6 -1 737.44 646.35 18.86 o
0 6 -1 2662.54 2218.29 78.56 o
-6 7 -1 21985.99 23429.56 1199.39 o
-5 7 -1 5865.12 4919.77 227.70 o
-4 7 -1 22277.93 19697.84 800.01 o
-3 7 -1 82.87 102.74 8.98 o
-2 7 -1 1643.12 1365.76 68.33 o
-1 7 -1 21615.18 22508.56 901.98 o
0 7 -1 256.37 281.21 14.79 o
-7 8 -1 8027.14 8207.09 402.02 o
-6 8 -1 3177.41 3176.97 140.38 o
-5 8 -1 8267.58 8416.98 342.00 o
-4 8 -1 1883.45 1911.02 78.31 o
-3 8 -1 388.62 438.51 19.66 o
-2 8 -1 2160.33 2176.24 101.17 o
-1 8 -1 567.37 571.07 20.09 o
0 8 -1 212.85 257.71 14.05 o
-8 9 -1 11728.79 12319.34 651.25 o
-7 9 -1 587.44 561.05 22.66 o
-6 9 -1 260.14 283.85 13.82 o
-5 9 -1 1330.85 1326.93 62.88 o
-4 9 -1 11164.01 11353.28 532.90 o
-3 9 -1 4891.87 4869.57 231.65 o
-2 9 -1 3195.28 3095.78 126.33 o
-1 9 -1 1675.45 1615.84 75.37 o
0 9 -1 1731.06 1734.72 105.33 o
-9 10 -1 910.20 1036.78 61.12 o
-8 10 -1 3062.27 3288.10 126.20 o
-7 10 -1 719.98 738.89 43.07 o
-6 10 -1 1393.75 1380.93 61.98 o
-5 10 -1 758.08 754.40 44.87 o
-4 10 -1 139.76 135.60 13.56 o
-3 10 -1 1323.19 1260.34 58.50 o
-2 10 -1 10711.74 11684.49 557.57 o
-1 10 -1 3228.86 3523.71 177.15 o
0 10 -1 9032.14 9143.66 255.27 o
-10 11 -1 471.99 452.57 49.44 o
-9 11 -1 132.33 150.98 16.80 o
-8 11 -1 13344.77 14289.77 603.93 o
-7 11 -1 2221.22 2463.91 152.78 o
-6 11 -1 10646.75 11753.67 493.06 o
-5 11 -1 20.75 50.80 12.43 o
-4 11 -1 617.60 654.61 35.41 o
-3 11 -1 107.74 115.60 18.09 o
-2 11 -1 527.51 484.25 35.19 o
-1 11 -1 1779.30 1539.99 52.80 o
0 11 -1 1919.43 1835.33 273.24 o
-10 12 -1 132.79 92.48 18.21 o
-9 12 -1 889.81 980.41 129.11 o
-8 12 -1 1078.79 999.21 87.70 o
-7 12 -1 356.66 342.81 29.82 o
-6 12 -1 2241.69 2172.37 137.63 o
-5 12 -1 3529.26 3424.17 194.79 o
-4 12 -1 4794.90 4639.61 315.62 o
-3 12 -1 2441.55 2458.77 75.01 o
-2 12 -1 179.68 169.94 18.00 o
-8 13 -1 39.02 54.14 24.23 o
-7 13 -1 134.02 77.56 23.56 o
-6 13 -1 1865.65 1541.01 150.54 o
-5 13 -1 44.07 71.51 17.89 o
-4 13 -1 218.10 81.15 37.45 o
0 1 0 667.21 564.27 37.38 o
-1 2 0 67.92 187.58 18.64 o
0 2 0 7444.00 6993.99 338.75 o
-2 3 0 336.89 346.89 18.37 o
-1 3 0 28794.53 28289.03 1946.45 o
0 3 0 26.19 133.99 25.54 o
-3 4 0 13459.59 13309.36 635.67 o
-2 4 0 64735.95 59408.30 4020.06 o
-1 4 0 23734.15 23189.11 1521.74 o
0 4 0 8764.65 8250.11 360.34 o
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