#------------------------------------------------------------------------------
#$Date: 2020-07-23 07:55:39 +0300 (Thu, 23 Jul 2020) $
#$Revision: 254506 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/86/2108646.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_2108646
_cell_angle_alpha                90.000
_cell_angle_beta                 103.224
_cell_angle_gamma                90.000
_cell_length_a                   7.2386
_cell_length_b                   9.3412
_cell_length_c                   11.1013
_exptl_crystal_F_000             868.00
_reflns_d_resolution_high        0.5651
_cod_data_source_file            um5043Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' a_a.res in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            349.80
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
2 0 0 56053.05 63197.90 3227.02 o
4 0 0 40824.70 45659.43 1345.26 o
6 0 0 9413.20 10101.01 304.73 o
8 0 0 6793.35 6999.31 217.00 o
10 0 0 6265.74 6112.44 259.99 o
1 1 0 26420.12 28250.79 1014.80 o
3 1 0 43806.41 48987.00 1017.02 o
5 1 0 9591.77 10173.20 216.21 o
7 1 0 12391.38 12708.27 270.97 o
9 1 0 7920.17 7917.26 191.63 o
11 1 0 3604.28 3489.57 104.68 o
0 2 0 13823.74 15963.11 469.22 o
2 2 0 9861.36 10311.85 290.44 o
4 2 0 31117.69 33874.27 775.30 o
6 2 0 18433.17 19761.55 415.80 o
8 2 0 27430.83 29377.38 681.03 o
10 2 0 16918.41 17429.88 535.60 o
12 2 0 7229.76 6745.79 363.67 o
1 3 0 26149.73 26850.55 853.64 o
3 3 0 19767.76 20671.27 473.98 o
5 3 0 13401.71 14456.97 334.53 o
7 3 0 10130.69 10858.60 255.84 o
9 3 0 6341.83 6592.28 160.99 o
11 3 0 4223.81 4236.22 145.20 o
0 4 0 30511.82 30176.62 888.08 o
2 4 0 20721.33 21136.36 541.23 o
4 4 0 8254.32 8795.11 205.09 o
6 4 0 8205.65 8505.74 200.44 o
8 4 0 107.83 173.40 12.55 o
10 4 0 67.46 124.20 14.29 o
1 5 0 9738.81 9138.63 192.86 o
3 5 0 15716.98 15049.99 347.45 o
5 5 0 3481.28 3746.39 90.89 o
7 5 0 4423.39 4652.55 129.02 o
9 5 0 3139.26 3369.02 195.47 o
11 5 0 1111.04 1152.79 59.25 o
0 6 0 20320.25 18975.62 815.94 o
2 6 0 4958.75 4767.72 114.09 o
4 6 0 1148.24 1146.18 30.70 o
6 6 0 2137.68 2256.47 76.64 o
8 6 0 1801.68 1920.64 60.55 o
10 6 0 958.94 984.49 40.28 o
1 7 0 217.43 266.17 11.47 o
3 7 0 51.57 106.72 14.41 o
5 7 0 929.72 859.00 29.86 o
7 7 0 365.77 425.08 19.67 o
9 7 0 4.95 41.21 10.15 o
11 7 0 126.35 92.42 44.82 o
0 8 0 2958.30 2705.13 86.80 o
2 8 0 24.88 127.13 12.24 o
4 8 0 774.29 782.78 33.07 o
6 8 0 5826.84 6227.08 170.73 o
8 8 0 1083.49 1107.74 41.12 o
10 8 0 4410.10 4631.61 173.16 o
1 9 0 3249.62 3208.00 72.89 o
3 9 0 3568.22 3647.57 91.73 o
5 9 0 1880.98 1998.22 61.84 o
7 9 0 3745.35 3909.91 133.58 o
9 9 0 1686.82 1823.74 61.49 o
0 10 0 9025.94 8981.50 308.60 o
2 10 0 6223.40 6192.53 152.31 o
4 10 0 5083.34 5064.91 170.85 o
6 10 0 3898.98 4095.53 119.17 o
8 10 0 71.68 147.30 20.41 o
1 11 0 9895.72 9885.63 237.38 o
3 11 0 12889.77 12942.08 309.25 o
5 11 0 6614.05 6684.23 225.83 o
7 11 0 4408.92 4583.92 160.44 o
0 12 0 2718.06 2891.98 125.45 o
2 12 0 455.73 491.92 21.23 o
4 12 0 7529.53 7602.95 244.24 o
6 12 0 5245.76 5686.79 234.43 o
8 12 0 7090.73 7672.06 426.27 o
1 13 0 6843.13 6925.37 202.84 o
3 13 0 9287.28 9193.36 277.41 o
5 13 0 6023.05 6051.13 175.58 o
7 13 0 8916.23 9294.53 374.21 o
0 14 0 24797.70 27235.42 2170.75 o
2 14 0 7002.13 7253.43 295.81 o
4 14 0 5890.34 6085.81 201.81 o
6 14 0 2026.69 2130.64 137.33 o
1 15 0 4582.58 4516.43 163.96 o
3 15 0 6377.16 5902.68 319.33 o
-11 1 1 98.52 145.32 16.73 o
-9 1 1 1593.84 1577.28 50.74 o
-7 1 1 713.68 743.70 20.24 o
-5 1 1 7109.37 7068.56 151.18 o
-3 1 1 440.70 566.53 26.00 o
-1 1 1 1560.63 1954.71 68.23 o
1 1 1 48.46 270.15 11.13 o
3 1 1 5723.56 6848.48 144.82 o
5 1 1 32.33 132.03 16.31 o
7 1 1 1179.44 1144.58 28.85 o
9 1 1 48.79 140.85 19.62 o
11 1 1 1203.06 1228.86 53.11 o
-12 2 1 2262.83 2226.54 100.06 o
-10 2 1 1873.34 1807.85 58.06 o
-8 2 1 6179.55 6190.21 150.50 o
-6 2 1 5167.10 5179.80 124.15 o
-4 2 1 8527.42 8627.34 200.89 o
-2 2 1 23285.83 22742.26 581.58 o
0 2 1 11264.38 11096.52 254.25 o
2 2 1 22658.40 21808.97 882.55 o
4 2 1 9893.17 10265.43 216.82 o
6 2 1 4828.97 4884.71 106.61 o
8 2 1 5983.80 6151.64 149.34 o
10 2 1 1435.99 1464.66 59.50 o
12 2 1 1684.46 1624.97 101.63 o
-11 3 1 1664.19 1755.20 90.94 o
-9 3 1 2471.29 2620.68 69.20 o
-7 3 1 4901.92 4985.82 121.28 o
-5 3 1 6891.39 7325.09 193.41 o
-3 3 1 7385.05 7531.15 175.08 o
-1 3 1 810.85 1007.53 40.43 o
1 3 1 14355.11 14306.88 328.29 o
3 3 1 20438.87 20348.04 451.25 o
5 3 1 17010.01 18156.59 381.26 o
7 3 1 6571.84 7102.58 171.67 o
9 3 1 179.25 282.21 20.86 o
11 3 1 1130.22 1163.21 52.60 o
-10 4 1 6918.84 7152.63 197.87 o
-8 4 1 11851.47 12368.94 291.98 o
-6 4 1 13112.38 14254.26 331.68 o
-4 4 1 23742.43 25293.84 601.15 o
-2 4 1 33700.35 34685.43 884.75 o
0 4 1 20508.22 20417.28 665.55 o
2 4 1 30539.03 31069.68 901.53 o
4 4 1 22206.43 22644.21 474.87 o
6 4 1 11868.98 12899.64 300.78 o
8 4 1 9814.96 10556.60 282.23 o
10 4 1 6554.80 6705.98 187.18 o
-11 5 1 5413.03 5553.03 254.71 o
-9 5 1 5431.13 5723.13 161.36 o
-7 5 1 14209.59 15694.62 411.51 o
-5 5 1 16719.72 18656.91 430.54 o
-3 5 1 41892.94 43098.26 1860.27 o
-1 5 1 20856.08 20981.62 438.95 o
1 5 1 27332.86 27610.18 632.22 o
3 5 1 6175.81 6526.80 153.15 o
5 5 1 11744.64 12469.63 290.13 o
7 5 1 1761.37 2106.49 63.29 o
9 5 1 8322.87 9124.65 249.77 o
11 5 1 4592.68 4683.12 195.49 o
-10 6 1 3922.46 3951.03 236.69 o
-8 6 1 11576.95 12568.42 334.23 o
-6 6 1 11103.10 12205.03 325.18 o
-4 6 1 14424.66 14173.11 334.27 o
-2 6 1 26956.31 27498.55 631.75 o
0 6 1 17768.09 17120.71 359.64 o
2 6 1 31705.11 32323.74 859.11 o
4 6 1 17000.86 16575.84 461.48 o
6 6 1 9933.51 10755.02 317.87 o
8 6 1 10973.18 12026.13 320.58 o
10 6 1 3118.26 3222.76 97.84 o
-11 7 1 16438.33 17795.72 981.20 o
-9 7 1 3624.09 3909.43 115.94 o
-7 7 1 8279.56 9035.71 242.62 o
-5 7 1 11359.50 11983.86 328.13 o
-3 7 1 19518.24 19809.85 479.13 o
-1 7 1 28705.52 28422.36 652.05 o
1 7 1 52109.64 52326.29 1091.83 o
3 7 1 5198.31 5847.95 139.56 o
5 7 1 38691.76 41753.50 1338.70 o
7 7 1 16444.11 18223.12 669.74 o
9 7 1 14679.57 16227.19 430.92 o
-10 8 1 3482.17 3681.21 154.10 o
-8 8 1 8248.44 9021.75 244.76 o
-6 8 1 6066.51 6294.20 172.29 o
-4 8 1 11350.01 11126.73 356.71 o
-2 8 1 16711.28 16665.31 388.87 o
0 8 1 5296.44 5273.16 114.87 o
2 8 1 11864.93 11970.02 280.84 o
4 8 1 9843.28 9848.25 232.23 o
6 8 1 4851.23 5199.09 144.55 o
8 8 1 7866.74 8777.81 240.67 o
10 8 1 4261.77 4439.55 134.05 o
-9 9 1 5817.16 6206.16 202.00 o
-7 9 1 9196.66 9873.45 268.34 o
-5 9 1 15780.83 16526.25 435.11 o
-3 9 1 32393.24 33302.36 861.28 o
-1 9 1 25142.99 25134.57 529.59 o
1 9 1 13273.24 12875.83 274.92 o
3 9 1 7649.58 7735.24 206.63 o
5 9 1 6114.07 6223.41 171.29 o
7 9 1 5296.27 6095.93 383.76 o
9 9 1 8865.79 9097.06 358.19 o
-8 10 1 1853.28 1874.13 134.61 o
-6 10 1 3754.03 3951.88 114.61 o
-4 10 1 4204.15 4091.98 119.23 o
-2 10 1 5058.78 5017.19 127.18 o
0 10 1 9311.65 9008.00 213.12 o
2 10 1 5687.45 5681.25 139.63 o
4 10 1 3805.85 3787.85 108.88 o
6 10 1 4612.91 5075.67 174.47 o
8 10 1 2678.16 2934.19 107.19 o
-7 11 1 2695.73 2758.74 86.50 o
-5 11 1 2922.73 2959.67 90.65 o
-3 11 1 256.17 288.33 16.38 o
-1 11 1 2468.25 2508.44 77.05 o
1 11 1 6684.78 6513.77 159.87 o
3 11 1 7971.64 8088.87 222.56 o
5 11 1 7598.79 7979.22 224.15 o
7 11 1 3765.26 3926.32 230.47 o
-8 12 1 2131.37 2270.64 79.82 o
-6 12 1 1016.00 1052.78 44.22 o
-4 12 1 2137.15 2143.19 79.38 o
-2 12 1 3557.70 3499.82 91.93 o
0 12 1 564.34 622.11 27.44 o
2 12 1 1886.93 1890.67 55.04 o
4 12 1 1874.62 1897.31 88.10 o
6 12 1 624.71 684.10 35.79 o
-7 13 1 1133.42 1317.36 52.72 o
-5 13 1 302.78 383.78 23.56 o
-3 13 1 486.67 503.71 26.95 o
-1 13 1 232.17 324.76 21.91 o
1 13 1 88.96 134.58 28.02 o
3 13 1 13.35 72.28 12.43 o
5 13 1 71.77 162.24 18.79 o
7 13 1 756.67 855.40 69.25 o
-6 14 1 310.47 374.54 51.59 o
-4 14 1 0.53 20.59 12.29 o
-2 14 1 70.29 121.12 20.05 o
0 14 1 1104.50 1034.99 43.16 o
2 14 1 114.55 126.26 36.27 o
4 14 1 69.02 90.76 14.84 o
6 14 1 410.94 380.34 44.28 o
-3 15 1 415.67 431.07 34.13 o
-1 15 1 2341.60 2466.44 98.45 o
1 15 1 268.05 323.52 32.13 o
3 15 1 242.34 348.66 31.08 o
0 16 1 1072.79 1190.21 134.59 o
-12 0 2 10362.29 9922.20 384.38 o
-10 0 2 24708.90 25735.47 961.61 o
-8 0 2 5998.68 6467.93 200.39 o
-6 0 2 58498.47 67464.48 2785.26 o
-4 0 2 28739.87 31945.57 943.87 o
-2 0 2 28294.20 32551.95 1113.67 o
0 0 2 29429.16 34306.63 4787.80 o
2 0 2 35364.66 38459.25 1186.09 o
4 0 2 24429.33 26313.20 778.64 o
6 0 2 96396.87 102616.13 3294.54 o
8 0 2 19183.27 19442.18 754.75 o
10 0 2 14918.85 15445.57 581.99 o
-11 1 2 3575.01 3526.95 137.67 o
-9 1 2 8351.27 8584.54 205.98 o
-7 1 2 14619.38 14970.77 317.36 o
-5 1 2 10115.11 10537.38 287.62 o
-3 1 2 39653.80 43529.20 993.03 o
-1 1 2 25587.34 27705.36 656.69 o
1 1 2 20070.53 19919.75 499.04 o
3 1 2 38793.88 41025.24 1514.34 o
5 1 2 10297.17 10605.59 246.91 o
7 1 2 10775.69 11039.20 262.35 o
9 1 2 7969.07 7989.65 193.31 o
11 1 2 2991.17 2932.27 138.47 o
-12 2 2 1133.78 1196.63 53.03 o
-10 2 2 4275.72 4395.08 125.53 o
-8 2 2 5149.02 5293.81 129.67 o
-6 2 2 23216.17 23956.76 553.17 o
-4 2 2 55876.15 58120.88 1325.62 o
0 2 2 46053.69 47073.81 1384.43 o
2 2 2 28500.63 29844.92 764.51 o
4 2 2 16878.97 17580.36 368.85 o
6 2 2 9094.54 9658.62 227.73 o
8 2 2 3175.14 3367.24 85.38 o
10 2 2 8140.92 8092.00 354.18 o
-11 3 2 3974.13 3778.32 132.05 o
-9 3 2 6369.83 6527.83 159.26 o
-7 3 2 9420.98 9906.94 234.16 o
-5 3 2 15692.43 16637.07 384.52 o
-3 3 2 25000.76 26483.32 885.01 o
-1 3 2 23746.90 23705.08 494.16 o
1 3 2 25545.06 24777.36 564.60 o
3 3 2 16075.03 15700.70 497.48 o
5 3 2 11512.82 12180.19 282.34 o
7 3 2 9173.55 9781.11 259.84 o
9 3 2 5621.47 5822.06 162.24 o
11 3 2 3503.70 3476.78 130.32 o
-10 4 2 7895.07 8004.16 219.14 o
-8 4 2 8124.89 8519.97 203.72 o
-6 4 2 4273.84 4383.48 106.35 o
-4 4 2 64.74 167.84 12.07 o
-2 4 2 6939.85 7147.27 165.57 o
0 4 2 24022.67 24569.16 524.97 o
2 4 2 11561.41 11625.77 296.15 o
4 4 2 10224.06 10237.77 237.03 o
6 4 2 8111.35 8547.42 201.88 o
8 4 2 5497.77 5901.20 162.90 o
10 4 2 2607.09 2621.86 81.64 o
-11 5 2 1635.66 1530.28 104.55 o
-9 5 2 3332.86 3485.63 101.70 o
-7 5 2 5125.85 5504.35 138.82 o
-5 5 2 2483.09 2656.30 74.85 o
-3 5 2 13151.29 12436.62 262.53 o
-1 5 2 10449.96 10076.49 258.90 o
1 5 2 7163.82 6788.55 144.05 o
3 5 2 14489.17 13783.90 355.78 o
5 5 2 4827.30 5049.68 109.55 o
7 5 2 3675.94 3931.48 129.35 o
9 5 2 3279.41 3380.54 99.96 o
11 5 2 897.56 943.28 44.42 o
-10 6 2 11.32 57.43 18.59 o
-8 6 2 5.10 44.38 9.08 o
-6 6 2 59.07 101.66 6.86 o
-4 6 2 472.08 522.98 18.35 o
-2 6 2 3987.94 3869.18 84.34 o
0 6 2 5174.81 4955.23 106.81 o
2 6 2 1942.42 2028.37 56.80 o
4 6 2 52.66 134.49 13.59 o
6 6 2 3222.56 3137.72 103.96 o
8 6 2 2478.06 2637.75 79.52 o
10 6 2 255.55 273.91 25.54 o
-11 7 2 137.97 211.28 25.65 o
-9 7 2 8.90 60.93 10.44 o
-7 7 2 102.79 158.96 12.32 o
-5 7 2 1072.20 1054.04 34.86 o
-3 7 2 1.02 53.03 11.01 o
-1 7 2 521.89 479.51 16.25 o
1 7 2 1198.30 1092.31 30.17 o
3 7 2 67.88 102.52 8.22 o
5 7 2 107.20 115.66 10.71 o
7 7 2 122.64 182.00 14.63 o
9 7 2 3.48 58.98 11.29 o
-10 8 2 25.58 68.58 15.24 o
-8 8 2 365.92 403.61 20.33 o
-6 8 2 270.49 307.29 15.52 o
-4 8 2 7121.06 6831.95 184.11 o
-2 8 2 3303.45 3291.62 73.89 o
0 8 2 13962.65 12585.31 267.86 o
2 8 2 645.13 733.89 22.44 o
4 8 2 1316.65 1414.18 43.99 o
6 8 2 363.47 477.55 20.93 o
8 8 2 153.77 228.74 16.66 o
10 8 2 395.89 429.46 31.58 o
-9 9 2 936.83 1019.03 41.14 o
-7 9 2 3200.80 3359.96 98.75 o
-5 9 2 2921.00 2985.32 87.17 o
-3 9 2 5548.08 5396.25 148.05 o
-1 9 2 3860.89 3745.80 84.07 o
1 9 2 3220.83 3243.36 92.38 o
3 9 2 2991.73 2997.86 76.96 o
5 9 2 1099.19 1089.48 37.92 o
7 9 2 3067.62 3286.93 99.39 o
9 9 2 1604.79 1898.91 88.58 o
-8 10 2 4596.42 4840.24 165.45 o
-6 10 2 2634.84 2736.06 82.72 o
-4 10 2 53.05 140.98 18.63 o
-2 10 2 189.17 240.92 20.79 o
0 10 2 3882.24 3560.00 81.24 o
2 10 2 4796.78 4740.93 118.46 o
4 10 2 4085.43 4252.83 121.29 o
6 10 2 3567.90 3794.70 123.00 o
8 10 2 2462.66 2733.77 86.30 o
-9 11 2 6450.16 7063.35 418.08 o
-7 11 2 5095.57 5299.57 151.20 o
-5 11 2 4627.71 4765.31 136.59 o
-3 11 2 10470.37 10445.52 280.47 o
-1 11 2 9464.75 9593.04 229.82 o
1 11 2 9552.38 9325.87 224.02 o
3 11 2 12693.23 13060.13 312.24 o
5 11 2 7514.21 7784.00 216.24 o
7 11 2 4330.60 4780.07 159.57 o
-8 12 2 796.03 885.27 36.90 o
-6 12 2 6085.26 6470.71 187.86 o
-4 12 2 5099.86 5177.96 168.53 o
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0 12 2 9019.72 8985.03 245.77 o
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4 12 2 2088.50 2227.09 71.58 o
6 12 2 2750.93 3054.82 111.66 o
-7 13 2 8357.35 8893.78 246.77 o
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-3 13 2 9872.14 9559.97 367.00 o
-1 13 2 8758.83 8637.71 274.58 o
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3 13 2 9039.33 9052.40 250.45 o
5 13 2 3459.16 3523.06 108.40 o
-6 14 2 7869.68 8146.06 363.97 o
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0 14 2 3195.72 3250.90 101.17 o
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-5 1 3 9849.44 9059.73 192.64 o
-3 1 3 125.40 296.20 18.92 o
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1 1 3 13804.10 13306.03 326.44 o
3 1 3 3882.99 3960.31 93.85 o
5 1 3 8019.62 7888.07 168.72 o
7 1 3 34.63 101.76 16.49 o
9 1 3 318.68 358.99 14.98 o
11 1 3 56.91 107.98 28.67 o
-12 2 3 2585.68 2373.41 92.93 o
-10 2 3 1815.27 1815.15 58.27 o
-8 2 3 5418.92 5389.91 131.59 o
-6 2 3 6417.84 6269.00 149.34 o
-4 2 3 9090.12 8525.78 265.67 o
-2 2 3 22386.77 21899.33 988.35 o
0 2 3 6777.07 6432.87 135.45 o
2 2 3 16160.24 15565.28 435.96 o
4 2 3 8866.53 8884.79 188.63 o
6 2 3 4584.86 4568.62 110.76 o
8 2 3 5558.45 5583.76 136.51 o
10 2 3 1548.63 1548.25 61.92 o
-11 3 3 4111.56 3897.54 136.10 o
-9 3 3 2112.95 2153.49 58.05 o
-7 3 3 6053.54 6149.44 148.36 o
-5 3 3 12919.14 13147.30 305.58 o
-3 3 3 15295.00 15891.05 419.91 o
-1 3 3 24836.28 24500.38 511.04 o
1 3 3 23952.05 25140.63 528.15 o
3 3 3 5655.39 5793.47 202.74 o
5 3 3 699.84 596.91 18.72 o
7 3 3 1143.01 1173.91 36.85 o
9 3 3 5112.46 5028.45 163.29 o
11 3 3 4903.69 4551.22 184.82 o
-12 4 3 3526.05 3347.34 200.99 o
-10 4 3 6198.48 6345.67 175.85 o
-8 4 3 11084.73 11631.07 274.61 o
-6 4 3 11731.59 12267.37 286.31 o
-4 4 3 23665.36 24835.38 898.58 o
-2 4 3 39816.65 40486.86 866.45 o
0 4 3 23078.06 21780.47 455.40 o
2 4 3 25714.03 25593.84 556.91 o
4 4 3 17017.85 16967.10 390.74 o
6 4 3 10587.56 11120.33 260.75 o
8 4 3 7704.14 7974.38 216.34 o
10 4 3 6008.41 6322.39 254.96 o
-11 5 3 4751.01 4846.20 168.38 o
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