#------------------------------------------------------------------------------
#$Date: 2023-10-04 04:57:27 +0300 (Wed, 04 Oct 2023) $
#$Revision: 286651 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/28/2022869.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_2022869
_cell_angle_alpha                70.242
_cell_angle_beta                 76.004
_cell_angle_gamma                83.860
_cell_length_a                   8.0900
_cell_length_b                   9.5772
_cell_length_c                   12.2400
_exptl_crystal_F_000             468.00
_reflns_d_resolution_high        0.7823
_cod_data_source_file            pk2697Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' ij1027_a.res in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            167.29
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0 0 8130.75 7889.63 76.68 o
2 0 0 4415.04 4225.04 31.21 o
3 0 0 1162.84 1142.34 17.75 o
4 0 0 2145.20 1774.89 15.63 o
5 0 0 1747.17 1774.51 22.12 o
6 0 0 498.10 476.23 7.47 o
7 0 0 223.51 203.19 4.06 o
8 0 0 124.00 148.83 3.77 o
9 0 0 185.67 183.35 6.18 o
10 0 0 23.27 22.90 1.68 o
-9 1 0 235.64 233.66 3.94 o
-8 1 0 1078.96 1119.89 8.84 o
-7 1 0 123.40 128.17 3.11 o
-6 1 0 2284.05 2257.91 24.41 o
-5 1 0 486.48 506.99 8.27 o
-4 1 0 8977.39 8726.78 103.23 o
-3 1 0 3005.69 2885.09 22.36 o
-2 1 0 2655.78 2593.95 26.20 o
-1 1 0 512.80 640.82 23.62 o
0 1 0 11524.24 12776.71 102.92 o
1 1 0 2641.00 2830.36 47.91 o
2 1 0 411.09 375.30 5.31 o
3 1 0 309.27 282.35 4.61 o
4 1 0 1905.99 1850.20 26.73 o
5 1 0 203.96 195.16 5.65 o
6 1 0 477.81 492.85 8.91 o
7 1 0 942.11 980.99 14.47 o
8 1 0 107.19 101.24 3.15 o
9 1 0 180.41 186.23 3.75 o
-9 2 0 21.34 22.80 2.08 o
-8 2 0 704.39 734.92 11.05 o
-7 2 0 2.63 7.98 2.44 o
-6 2 0 1114.32 1126.62 11.48 o
-5 2 0 6.52 9.73 2.74 o
-4 2 0 451.88 478.04 7.88 o
-3 2 0 1970.69 1976.20 25.74 o
-2 2 0 779.64 659.36 19.06 o
-1 2 0 14081.66 13623.25 117.13 o
0 2 0 98.29 119.91 6.08 o
1 2 0 618.18 646.55 8.17 o
2 2 0 3642.70 3712.42 31.62 o
3 2 0 6541.58 6265.11 49.81 o
4 2 0 1259.44 1311.29 14.21 o
5 2 0 564.60 566.56 6.68 o
6 2 0 593.95 579.23 13.13 o
7 2 0 2518.02 2565.49 25.98 o
8 2 0 315.32 291.97 4.67 o
9 2 0 610.88 644.53 9.30 o
-9 3 0 4.63 7.78 1.14 o
-8 3 0 1.02 2.88 2.30 o
-7 3 0 22.64 27.99 2.27 o
-6 3 0 152.44 151.83 2.93 o
-5 3 0 94.26 82.58 3.16 o
-4 3 0 78.35 74.71 2.73 o
-3 3 0 1174.23 1169.84 14.35 o
-2 3 0 6627.17 6662.86 96.62 o
-1 3 0 15991.13 16213.30 116.85 o
0 3 0 7618.14 8098.94 55.45 o
1 3 0 6919.49 6928.80 59.81 o
2 3 0 2456.83 2528.11 20.71 o
3 3 0 17045.15 17474.10 117.19 o
4 3 0 2758.83 2790.95 21.21 o
5 3 0 836.22 812.24 10.94 o
6 3 0 26.48 29.09 2.24 o
7 3 0 2788.92 2776.45 24.38 o
8 3 0 366.11 364.17 5.69 o
9 3 0 121.80 122.72 3.66 o
-9 4 0 26.18 17.70 1.16 o
-8 4 0 261.68 290.83 4.82 o
-7 4 0 987.46 1038.38 9.05 o
-6 4 0 2060.83 1997.58 14.80 o
-5 4 0 4266.47 4320.41 39.85 o
-4 4 0 17.09 12.37 3.82 o
-3 4 0 5416.62 5669.66 78.91 o
-2 4 0 159.90 137.15 4.43 o
-1 4 0 4894.55 4662.83 35.64 o
0 4 0 33.19 45.92 2.00 o
1 4 0 2239.63 2302.27 19.92 o
2 4 0 62.19 106.75 2.86 o
3 4 0 7970.92 7789.56 88.30 o
4 4 0 1510.48 1507.52 13.02 o
5 4 0 318.21 340.52 9.92 o
6 4 0 718.61 694.10 8.14 o
7 4 0 476.14 459.17 9.20 o
8 4 0 43.35 49.03 3.53 o
9 4 0 37.54 35.24 2.25 o
-8 5 0 198.55 198.58 3.31 o
-7 5 0 1129.71 1180.04 9.58 o
-6 5 0 1.11 1.60 2.15 o
-5 5 0 2147.97 2148.22 16.67 o
-4 5 0 70.05 71.79 5.02 o
-3 5 0 798.88 803.02 11.16 o
-2 5 0 3.03 6.94 1.89 o
-1 5 0 447.62 526.46 9.48 o
0 5 0 326.83 317.13 6.56 o
1 5 0 1596.79 1694.34 20.16 o
2 5 0 2238.05 2266.20 21.50 o
3 5 0 168.41 185.21 3.75 o
4 5 0 42.34 51.47 3.05 o
5 5 0 368.59 358.77 5.92 o
6 5 0 1921.41 1912.76 22.97 o
7 5 0 68.64 62.25 6.04 o
8 5 0 322.87 310.21 4.09 o
9 5 0 268.82 216.23 4.44 o
-8 6 0 96.29 95.28 2.56 o
-7 6 0 153.80 159.83 2.62 o
-6 6 0 8.72 12.24 1.83 o
-5 6 0 4.47 10.29 2.48 o
-4 6 0 219.72 222.01 3.17 o
-3 6 0 527.99 536.85 10.48 o
-2 6 0 782.79 758.18 9.80 o
-1 6 0 1440.03 1437.19 29.36 o
0 6 0 5.77 6.18 2.14 o
1 6 0 2415.85 2370.16 61.48 o
2 6 0 5091.30 5097.25 62.06 o
3 6 0 292.31 301.45 6.90 o
4 6 0 2443.75 2350.66 16.41 o
5 6 0 539.28 559.68 13.26 o
6 6 0 2695.95 2792.67 33.17 o
7 6 0 99.49 112.30 4.34 o
8 6 0 272.56 279.07 14.61 o
-7 7 0 200.29 198.33 3.37 o
-6 7 0 163.62 183.34 3.29 o
-5 7 0 1125.43 1168.86 11.19 o
-4 7 0 1625.97 1767.82 12.22 o
-3 7 0 969.15 988.83 12.14 o
-2 7 0 1712.80 1740.53 24.34 o
-1 7 0 17.62 21.06 2.99 o
0 7 0 2649.27 2594.03 55.85 o
1 7 0 397.71 399.94 9.46 o
2 7 0 3793.27 3918.83 38.47 o
3 7 0 13.99 21.27 2.82 o
4 7 0 775.73 794.82 9.81 o
5 7 0 75.40 72.90 4.44 o
6 7 0 923.88 918.98 12.18 o
7 7 0 115.73 124.84 4.32 o
8 7 0 43.24 31.62 3.89 o
-7 8 0 10.86 7.47 0.99 o
-6 8 0 222.22 216.16 2.43 o
-5 8 0 919.87 926.67 9.37 o
-4 8 0 2287.86 2376.16 13.87 o
-3 8 0 82.46 81.16 2.81 o
-2 8 0 918.40 903.57 11.48 o
-1 8 0 876.82 863.34 9.89 o
0 8 0 20.97 29.04 2.31 o
1 8 0 2.03 6.12 2.64 o
2 8 0 117.94 118.90 3.85 o
3 8 0 19.02 23.27 3.63 o
4 8 0 25.07 29.15 2.78 o
5 8 0 171.58 180.81 14.64 o
6 8 0 28.67 27.67 2.11 o
7 8 0 84.09 86.15 4.96 o
-6 9 0 20.31 15.01 1.47 o
-5 9 0 195.04 202.41 3.73 o
-4 9 0 20.17 25.06 1.37 o
-3 9 0 136.46 130.33 2.22 o
-2 9 0 65.54 80.78 2.55 o
-1 9 0 67.60 79.15 2.50 o
0 9 0 46.63 47.75 2.50 o
1 9 0 172.83 180.37 3.57 o
2 9 0 854.26 854.94 9.48 o
3 9 0 174.35 180.45 3.90 o
4 9 0 929.11 984.62 18.12 o
5 9 0 1059.24 1042.43 63.17 o
6 9 0 54.77 47.62 2.07 o
-4 10 0 158.75 144.91 6.17 o
-3 10 0 79.36 86.08 1.97 o
-2 10 0 624.94 677.02 5.24 o
-1 10 0 1345.70 1356.74 16.61 o
0 10 0 233.41 280.44 3.15 o
1 10 0 1036.80 1045.63 14.61 o
2 10 0 365.39 407.07 11.39 o
3 10 0 604.58 608.35 11.56 o
4 10 0 234.21 228.52 4.16 o
5 10 0 676.30 495.56 68.22 o
-2 11 0 275.40 254.44 2.47 o
-1 11 0 1575.58 1595.41 13.15 o
0 11 0 13.89 14.45 2.06 o
1 11 0 230.93 238.78 5.40 o
2 11 0 21.56 23.29 1.71 o
3 11 0 46.01 36.55 1.92 o
-2 -11 1 10.26 9.56 1.26 o
-1 -11 1 864.89 678.73 25.83 o
0 -11 1 258.42 253.55 9.55 o
1 -11 1 47.50 46.67 1.55 o
-4 -10 1 401.18 374.81 10.26 o
-3 -10 1 40.10 36.62 2.38 o
-2 -10 1 50.42 60.25 2.48 o
-1 -10 1 582.03 646.65 23.49 o
0 -10 1 391.50 386.23 6.02 o
1 -10 1 2.51 8.57 1.60 o
2 -10 1 109.17 116.64 2.83 o
3 -10 1 0.15 0.80 1.08 o
4 -10 1 294.17 214.74 3.91 o
-5 -9 1 88.02 96.43 4.66 o
-4 -9 1 89.75 87.22 4.51 o
-3 -9 1 795.76 799.76 10.85 o
-2 -9 1 1148.83 1211.56 12.01 o
-1 -9 1 10.37 14.11 1.91 o
0 -9 1 345.17 352.67 3.61 o
1 -9 1 24.67 22.98 1.63 o
2 -9 1 1176.44 1246.35 10.56 o
3 -9 1 76.67 83.05 2.03 o
4 -9 1 749.63 773.90 10.47 o
5 -9 1 26.15 27.01 1.12 o
-6 -8 1 1087.73 1097.67 14.87 o
-5 -8 1 20.11 24.41 2.18 o
-4 -8 1 884.11 864.90 16.39 o
-3 -8 1 713.44 743.81 22.28 o
-2 -8 1 4460.08 4566.11 55.78 o
-1 -8 1 434.90 457.74 6.66 o
0 -8 1 530.99 538.45 5.90 o
1 -8 1 356.45 368.11 5.47 o
2 -8 1 2984.26 3068.65 22.16 o
3 -8 1 534.26 603.10 6.15 o
4 -8 1 556.44 582.62 4.30 o
5 -8 1 51.44 75.30 1.80 o
6 -8 1 141.90 126.57 2.87 o
-7 -7 1 233.31 215.96 4.07 o
-6 -7 1 1727.81 1805.35 31.16 o
-5 -7 1 264.50 280.37 5.46 o
-4 -7 1 459.36 464.90 8.86 o
-3 -7 1 73.04 83.78 3.77 o
-2 -7 1 2108.57 2059.53 22.41 o
-1 -7 1 679.22 662.94 7.32 o
0 -7 1 877.38 851.85 8.25 o
1 -7 1 421.95 403.96 4.35 o
2 -7 1 2917.59 2918.40 25.39 o
3 -7 1 591.57 584.58 5.64 o
4 -7 1 71.47 87.73 2.14 o
5 -7 1 11.80 15.01 1.86 o
6 -7 1 2.32 3.60 1.57 o
7 -7 1 57.88 54.15 1.74 o
-8 -6 1 38.57 42.92 1.54 o
-7 -6 1 115.76 117.96 2.91 o
-6 -6 1 713.18 773.80 11.21 o
-5 -6 1 566.01 556.11 7.90 o
-4 -6 1 103.83 107.92 3.07 o
-3 -6 1 148.32 147.89 3.99 o
-2 -6 1 34.82 37.10 2.86 o
-1 -6 1 159.13 158.46 4.41 o
0 -6 1 204.39 198.00 4.85 o
1 -6 1 2884.38 2946.08 69.59 o
2 -6 1 392.09 412.85 9.53 o
3 -6 1 231.15 248.68 5.24 o
4 -6 1 1050.13 1020.27 13.69 o
5 -6 1 2452.07 2455.34 15.83 o
6 -6 1 18.30 24.40 1.75 o
7 -6 1 833.36 857.27 9.26 o
8 -6 1 0.38 0.90 1.10 o
-8 -5 1 213.05 208.45 3.43 o
-7 -5 1 265.38 298.96 4.64 o
-6 -5 1 113.71 101.98 4.09 o
-5 -5 1 387.79 357.72 11.08 o
-4 -5 1 1554.67 1569.18 15.29 o
-3 -5 1 1889.44 1774.33 15.83 o
-2 -5 1 24.03 31.61 2.29 o
-1 -5 1 1391.75 1412.02 27.81 o
0 -5 1 3513.47 3322.07 43.51 o
1 -5 1 20521.79 21166.12 192.28 o
2 -5 1 618.30 635.18 8.82 o
3 -5 1 2124.83 2148.83 27.39 o
4 -5 1 34.89 36.98 3.87 o
5 -5 1 3226.98 3198.62 41.94 o
6 -5 1 403.34 421.09 5.35 o
7 -5 1 360.96 376.22 4.25 o
8 -5 1 122.28 129.89 2.34 o
-9 -4 1 221.11 188.84 3.56 o
-8 -4 1 434.91 469.32 7.65 o
-7 -4 1 1192.34 1253.26 16.53 o
-6 -4 1 81.07 77.60 3.57 o
-5 -4 1 890.48 875.45 11.25 o
-4 -4 1 856.38 849.12 8.96 o
-3 -4 1 7514.11 7341.84 48.54 o
-2 -4 1 492.45 492.69 6.06 o
-1 -4 1 2902.92 2819.58 56.21 o
0 -4 1 1579.46 1500.76 13.21 o
1 -4 1 7507.46 7303.80 93.25 o
2 -4 1 146.92 138.47 4.40 o
3 -4 1 173.12 158.80 4.70 o
4 -4 1 22.43 25.93 2.84 o
5 -4 1 1947.59 1954.34 26.00 o
6 -4 1 752.62 767.96 9.18 o
7 -4 1 36.30 39.54 2.22 o
8 -4 1 248.24 253.74 3.99 o
9 -4 1 63.90 61.45 2.20 o
-9 -3 1 435.58 479.02 6.69 o
-8 -3 1 21.26 28.73 2.86 o
-7 -3 1 1243.00 1350.25 14.05 o
-6 -3 1 5.97 5.31 2.47 o
-5 -3 1 230.40 229.64 5.96 o
-4 -3 1 91.08 65.20 3.17 o
-3 -3 1 4320.00 4190.20 33.92 o
-2 -3 1 3702.32 3812.56 28.12 o
-1 -3 1 31.25 39.05 2.74 o
0 -3 1 5194.70 5341.39 34.24 o
1 -3 1 232.45 182.27 3.85 o
2 -3 1 36.33 39.88 2.69 o
3 -3 1 469.13 429.32 9.16 o
4 -3 1 2828.42 2728.42 40.40 o
5 -3 1 21.13 29.08 2.90 o
6 -3 1 84.84 101.31 2.95 o
7 -3 1 711.88 708.27 7.92 o
8 -3 1 1299.34 1293.45 17.86 o
9 -3 1 114.90 105.71 2.70 o
-9 -2 1 163.48 175.29 5.44 o
-8 -2 1 29.73 27.56 2.79 o
-7 -2 1 31.60 35.13 3.75 o
-6 -2 1 7.30 11.58 2.16 o
-5 -2 1 387.42 343.44 7.85 o
-4 -2 1 939.62 885.87 10.06 o
-3 -2 1 566.06 621.84 6.52 o
-2 -2 1 366.79 345.23 4.09 o
-1 -2 1 14133.03 14253.57 76.20 o
0 -2 1 9750.06 10088.12 110.14 o
1 -2 1 8502.43 8423.63 70.74 o
2 -2 1 3983.33 4177.30 36.12 o
3 -2 1 1962.20 1783.70 16.69 o
4 -2 1 11780.80 11372.15 143.07 o
5 -2 1 629.49 634.53 6.97 o
6 -2 1 2363.75 2325.22 26.86 o
7 -2 1 85.78 99.56 2.85 o
8 -2 1 2545.67 2583.05 24.61 o
9 -2 1 180.73 171.06 2.82 o
-9 -1 1 1.32 6.82 1.76 o
-8 -1 1 133.16 129.97 4.05 o
-7 -1 1 320.32 355.00 6.22 o
-6 -1 1 706.63 623.04 9.75 o
-5 -1 1 1822.84 1665.78 18.58 o
-4 -1 1 8493.66 8402.72 60.17 o
-3 -1 1 8.97 6.54 2.17 o
-2 -1 1 10024.07 9928.32 70.92 o
-1 -1 1 10725.12 10819.86 46.75 o
0 -1 1 5769.09 5843.57 54.90 o
1 -1 1 274.63 259.00 5.76 o
2 -1 1 3914.81 3759.86 38.75 o
3 -1 1 914.91 914.39 9.22 o
4 -1 1 10104.46 10148.99 65.62 o
5 -1 1 1238.21 1175.25 13.06 o
6 -1 1 57.88 61.92 3.81 o
7 -1 1 67.49 64.82 2.76 o
8 -1 1 704.25 728.07 7.61 o
9 -1 1 11.46 15.87 2.12 o
10 -1 1 16.65 11.97 1.22 o
-9 0 1 117.54 133.15 2.38 o
-8 0 1 506.31 541.27 6.41 o
-7 0 1 736.82 765.01 8.68 o
-6 0 1 2480.27 2411.81 35.05 o
-5 0 1 81.84 71.74 3.14 o
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-2 0 1 3874.32 3959.23 48.22 o
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0 0 1 4175.50 4690.41 30.07 o
1 0 1 3032.15 3136.84 21.06 o
2 0 1 2844.05 2717.34 17.29 o
3 0 1 3159.72 3053.36 17.35 o
4 0 1 326.36 299.47 5.07 o
5 0 1 29.59 31.63 2.52 o
6 0 1 402.92 421.00 6.77 o
7 0 1 1000.41 1028.97 10.30 o
8 0 1 17.29 20.98 2.25 o
9 0 1 127.92 128.80 3.23 o
10 0 1 128.45 136.06 14.38 o
-9 1 1 16.10 14.77 1.86 o
-8 1 1 319.45 316.95 5.02 o
-7 1 1 306.85 288.14 4.87 o
-6 1 1 822.54 834.27 11.09 o
-5 1 1 72.85 58.32 3.04 o
-4 1 1 54.60 83.37 4.25 o
-3 1 1 1327.25 1308.48 10.78 o
-2 1 1 2598.47 2520.74 18.68 o
-1 1 1 13.57 24.18 1.32 o
0 1 1 48.53 80.26 8.37 o
1 1 1 5357.50 5323.61 40.40 o
2 1 1 7715.86 8001.69 62.18 o
3 1 1 13526.38 13899.15 131.24 o
4 1 1 551.15 609.10 8.73 o
5 1 1 2624.31 2697.50 22.60 o
6 1 1 1309.67 1294.97 19.81 o
7 1 1 4426.83 4390.18 38.83 o
8 1 1 24.11 27.02 2.52 o
9 1 1 406.77 397.64 6.11 o
10 1 1 45.54 41.15 3.70 o
-9 2 1 8.75 8.93 1.55 o
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-2 2 1 2717.00 3000.99 32.95 o
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1 2 1 3829.78 4046.91 31.14 o
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4 2 1 261.80 304.45 6.55 o
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8 2 1 225.18 222.64 5.00 o
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1 3 1 2886.43 2889.52 16.81 o
2 3 1 820.94 859.93 9.07 o
3 3 1 1659.15 1546.78 13.34 o
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5 3 1 54.28 71.57 2.78 o
6 3 1 315.78 300.06 4.35 o
7 3 1 60.27 70.06 3.06 o
8 3 1 14.40 16.70 2.14 o
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-9 4 1 59.72 53.31 2.16 o
-8 4 1 759.28 769.33 10.24 o
-7 4 1 1021.70 1082.78 12.64 o
-6 4 1 483.26 468.13 6.84 o
-5 4 1 359.69 359.91 10.72 o
-4 4 1 438.26 458.01 11.14 o
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-2 4 1 1282.71 1320.12 32.97 o
-1 4 1 36.89 44.54 2.33 o
0 4 1 84.26 78.87 3.54 o
1 4 1 253.90 308.40 4.40 o
2 4 1 13.57 16.26 1.77 o
3 4 1 877.14 853.00 10.87 o
4 4 1 96.42 105.18 6.32 o
5 4 1 5587.81 5451.11 35.87 o
6 4 1 3638.83 3550.66 22.88 o
7 4 1 113.30 119.23 6.61 o
8 4 1 223.85 249.79 5.39 o
9 4 1 240.72 252.67 5.01 o
-8 5 1 174.49 194.04 2.68 o
-7 5 1 55.47 62.52 2.55 o
-6 5 1 54.68 67.87 2.81 o
-5 5 1 1020.79 1062.69 10.00 o
-4 5 1 610.80 585.14 11.80 o
-3 5 1 1516.14 1594.93 36.09 o
-2 5 1 100.15 100.40 3.26 o
-1 5 1 2851.88 2778.35 32.18 o
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5 5 1 749.55 780.48 11.78 o
6 5 1 3888.24 3898.45 76.05 o
7 5 1 38.53 35.92 4.02 o
8 5 1 222.41 239.12 3.81 o
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1 3 15 120.79 133.39 4.14 o
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1 6 15 38.40 37.97 2.48 o
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