#------------------------------------------------------------------------------
#$Date: 2023-12-20 05:03:28 +0200 (Wed, 20 Dec 2023) $
#$Revision: 288434 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022976.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_2022976
_cell_angle_alpha                90.000
_cell_angle_beta                 90.470
_cell_angle_gamma                90.000
_cell_length_a                   7.6680
_cell_length_b                   14.7703
_cell_length_c                   13.9496
_exptl_crystal_F_000             1016.00
_reflns_d_resolution_high        0.6917
_cod_data_source_file            yz20447bsup13.hkl
_cod_data_source_block           7b
_shelx_title                     ' Peter in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            467.48
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
1 0 0 105650.60 104605.91 480.78 o
3 0 0 58352.57 60756.58 592.30 o
4 0 0 81650.10 84193.64 1070.75 o
5 0 0 67808.16 70750.74 630.93 o
6 0 0 1889.63 1941.04 72.49 o
7 0 0 7326.53 8003.32 188.36 o
8 0 0 18217.06 19800.14 388.32 o
9 0 0 4138.47 4476.55 196.55 o
10 0 0 131.71 65.63 47.26 o
1 1 0 24840.05 26409.62 116.31 o
2 1 0 59725.06 61234.28 300.41 o
3 1 0 21275.21 21883.25 140.08 o
4 1 0 3180.02 3353.28 64.80 o
5 1 0 30298.66 31499.03 226.52 o
6 1 0 18626.47 19246.93 187.68 o
7 1 0 3057.80 3264.59 89.69 o
8 1 0 841.88 864.24 56.46 o
9 1 0 5948.33 6594.49 165.69 o
10 1 0 5369.46 6155.57 181.01 o
1 2 0 89.59 150.43 5.41 o
2 2 0 5789.86 6212.04 48.25 o
3 2 0 9183.27 9495.95 92.30 o
4 2 0 2796.81 3038.85 59.11 o
5 2 0 7351.09 7714.62 112.62 o
6 2 0 14324.98 15156.23 163.80 o
7 2 0 4942.78 5251.76 108.41 o
8 2 0 37.88 26.60 26.95 o
9 2 0 340.61 267.56 38.12 o
10 2 0 982.23 1081.99 78.53 o
1 3 0 2163.81 2211.75 21.88 o
2 3 0 2397.11 2409.75 33.77 o
3 3 0 10874.17 11076.44 105.80 o
4 3 0 149.05 204.11 17.00 o
5 3 0 9299.98 9658.94 121.13 o
6 3 0 5148.17 5429.28 97.40 o
7 3 0 4328.40 4440.48 100.37 o
8 3 0 1610.11 1579.41 78.51 o
9 3 0 1867.31 2002.15 99.39 o
10 3 0 10598.38 11792.90 259.04 o
0 4 0 4773.86 4579.72 124.95 o
1 4 0 2353.25 2315.67 24.03 o
2 4 0 1.89 155.19 9.77 o
3 4 0 6762.00 6736.59 80.51 o
4 4 0 16447.24 16571.05 154.86 o
5 4 0 11812.06 11545.22 144.48 o
6 4 0 478.70 466.90 26.50 o
7 4 0 5011.41 5132.77 104.39 o
8 4 0 16584.84 17219.96 260.52 o
9 4 0 7213.53 7784.85 197.11 o
10 4 0 1022.73 1153.95 84.24 o
1 5 0 18083.35 18585.11 99.92 o
2 5 0 12110.27 11998.17 88.49 o
3 5 0 14219.21 14238.12 121.39 o
4 5 0 14223.95 13756.84 136.99 o
5 5 0 1213.77 1185.28 43.75 o
6 5 0 7226.39 7120.15 113.74 o
7 5 0 9271.34 9368.22 144.30 o
8 5 0 3662.53 3705.15 120.68 o
9 5 0 308.92 341.72 43.66 o
10 5 0 78.81 38.14 49.96 o
0 6 0 35751.73 34548.17 400.05 o
1 6 0 6658.54 6392.36 56.10 o
2 6 0 3013.78 2932.59 41.67 o
3 6 0 3973.65 3937.85 63.34 o
4 6 0 11508.99 11700.68 121.75 o
5 6 0 6777.17 6762.72 105.63 o
6 6 0 23.51 50.44 19.13 o
7 6 0 3970.46 4086.76 93.35 o
8 6 0 4544.07 4886.07 135.20 o
9 6 0 221.39 244.30 33.83 o
10 6 0 1.04 37.04 48.69 o
1 7 0 57926.29 56762.91 476.69 o
2 7 0 93067.48 91221.75 596.34 o
3 7 0 53093.18 53386.83 380.80 o
4 7 0 2722.44 2615.25 58.31 o
5 7 0 10751.82 10755.68 133.97 o
6 7 0 24676.30 24519.59 225.26 o
7 7 0 13449.99 13504.75 170.94 o
8 7 0 2147.88 2202.92 91.87 o
9 7 0 468.10 479.08 48.88 o
10 7 0 2569.84 2982.97 261.11 o
0 8 0 32784.88 31847.85 608.62 o
1 8 0 17974.64 16948.75 196.95 o
2 8 0 15.74 38.72 11.28 o
3 8 0 19300.69 19032.75 176.25 o
4 8 0 34224.40 34209.74 279.57 o
5 8 0 6811.66 6828.25 108.03 o
6 8 0 972.12 1033.29 46.50 o
7 8 0 9082.19 9009.68 155.44 o
8 8 0 10176.54 10294.75 197.40 o
9 8 0 6274.21 6542.13 179.29 o
10 8 0 81.18 97.43 79.95 o
1 9 0 1807.17 1812.55 46.07 o
2 9 0 1700.84 1802.26 42.85 o
3 9 0 1393.35 1458.79 43.97 o
4 9 0 3157.52 2982.55 66.98 o
5 9 0 1310.00 1362.44 52.11 o
6 9 0 2589.00 2546.45 77.94 o
7 9 0 412.98 339.59 31.05 o
8 9 0 2582.95 2557.30 101.96 o
9 9 0 3622.76 3719.27 145.25 o
0 10 0 1241.89 1249.74 54.25 o
1 10 0 210.79 212.95 18.21 o
2 10 0 875.30 846.80 30.00 o
3 10 0 2298.43 2271.26 60.66 o
4 10 0 1548.14 1584.93 54.76 o
5 10 0 38.21 59.03 18.78 o
6 10 0 360.54 298.22 27.95 o
7 10 0 2086.02 1994.75 83.72 o
8 10 0 3096.14 3152.39 116.08 o
9 10 0 1466.10 1526.93 99.02 o
1 11 0 22591.40 22938.70 353.45 o
2 11 0 24014.01 22678.88 267.00 o
3 11 0 6787.22 6839.18 107.89 o
4 11 0 209.44 259.83 23.72 o
5 11 0 6338.71 6236.40 123.07 o
6 11 0 17329.68 17426.76 224.72 o
7 11 0 8521.16 8694.09 174.21 o
8 11 0 32.13 16.24 30.19 o
9 11 0 3449.43 3307.73 223.52 o
0 12 0 23070.45 22809.65 399.73 o
1 12 0 28115.37 28968.38 624.21 o
2 12 0 1667.77 1362.50 50.28 o
3 12 0 8783.06 8638.33 155.22 o
4 12 0 27239.04 26739.99 369.24 o
5 12 0 9007.40 9214.02 174.49 o
6 12 0 946.40 1101.07 65.58 o
7 12 0 873.14 831.85 59.26 o
8 12 0 1619.35 1470.40 87.46 o
9 12 0 2563.05 2472.67 379.72 o
1 13 0 217.37 280.29 31.57 o
2 13 0 507.43 547.57 34.30 o
3 13 0 6.39 25.27 31.23 o
4 13 0 1505.68 1526.36 67.40 o
5 13 0 1007.54 985.77 58.26 o
6 13 0 200.64 265.55 36.12 o
7 13 0 473.94 480.09 45.69 o
8 13 0 485.98 359.89 51.79 o
0 14 0 9808.40 9665.97 277.94 o
1 14 0 12927.24 12946.29 346.62 o
2 14 0 2599.13 2697.56 85.00 o
3 14 0 785.15 576.96 41.42 o
4 14 0 14999.34 14678.15 267.37 o
5 14 0 8748.87 9013.62 207.15 o
6 14 0 2370.11 2573.18 109.22 o
7 14 0 102.94 121.29 39.89 o
8 14 0 539.32 450.82 104.62 o
1 15 0 1957.95 1990.55 82.73 o
2 15 0 3932.36 4067.74 121.18 o
3 15 0 1637.93 1557.92 70.79 o
4 15 0 10.72 -7.60 30.27 o
5 15 0 1195.91 1165.09 72.13 o
6 15 0 9181.42 9321.86 228.38 o
7 15 0 5726.54 5821.86 211.06 o
0 16 0 1101.08 1178.11 99.27 o
1 16 0 418.15 460.11 42.14 o
2 16 0 334.41 358.04 43.60 o
3 16 0 888.03 920.44 63.35 o
4 16 0 1031.27 815.69 74.07 o
5 16 0 920.26 728.29 68.25 o
6 16 0 108.05 122.06 37.22 o
7 16 0 1565.17 1203.30 123.64 o
1 17 0 2562.17 2444.30 108.90 o
2 17 0 190.85 181.95 40.22 o
3 17 0 743.95 837.26 63.23 o
4 17 0 1106.90 894.24 79.84 o
5 17 0 856.24 578.55 61.50 o
6 17 0 1290.96 1200.44 106.37 o
0 18 0 10231.68 9619.29 321.44 o
1 18 0 6526.32 6462.17 196.27 o
2 18 0 1.55 90.11 41.11 o
3 18 0 8004.38 8140.22 210.53 o
4 18 0 10991.88 10748.27 248.76 o
5 18 0 2525.80 1559.10 145.93 o
1 19 0 10715.42 10092.30 348.12 o
2 19 0 24675.28 24259.86 592.98 o
3 19 0 11581.40 12260.34 432.18 o
4 19 0 122.16 220.98 129.54 o
0 20 0 4559.69 4007.71 366.55 o
1 20 0 1262.24 1111.70 114.56 o
2 20 0 638.60 650.05 153.52 o
3 20 0 2510.39 2016.88 330.29 o
1 21 0 65.01 -78.34 185.38 o
-10 1 1 2047.26 2240.84 110.29 o
-9 1 1 3894.65 4456.06 145.43 o
-8 1 1 2346.29 2535.02 94.92 o
-7 1 1 4333.11 4646.45 105.42 o
-6 1 1 21775.80 22913.49 209.38 o
-5 1 1 20355.03 20592.74 191.22 o
-4 1 1 6015.57 6374.73 91.80 o
-3 1 1 2656.57 3161.94 49.88 o
-2 1 1 73845.62 76537.70 269.80 o
-1 1 1 131867.20 136914.50 631.86 o
1 1 1 1401.64 1474.58 16.50 o
2 1 1 7883.06 8369.16 53.29 o
3 1 1 45547.47 45695.10 289.71 o
4 1 1 61295.14 61802.68 429.92 o
5 1 1 27119.96 28041.85 238.23 o
6 1 1 90.86 159.17 19.83 o
7 1 1 8137.34 8938.84 148.99 o
8 1 1 8287.83 8648.03 176.97 o
9 1 1 3435.25 3690.72 125.23 o
10 1 1 254.24 181.60 35.69 o
-11 2 1 10933.35 13567.29 1246.05 o
-10 2 1 6555.15 7549.06 212.99 o
-9 2 1 118.28 66.30 34.97 o
-8 2 1 3992.78 4141.26 120.86 o
-7 2 1 22233.50 23621.44 268.09 o
-6 2 1 21947.57 23542.50 218.50 o
-5 2 1 2650.14 2884.66 64.90 o
-4 2 1 14078.27 14672.75 131.22 o
-3 2 1 29375.50 29677.63 176.02 o
-2 2 1 24174.59 24754.04 104.02 o
-1 2 1 155.86 299.12 8.22 o
0 2 1 286.30 320.70 11.66 o
1 2 1 47978.54 48850.62 315.74 o
2 2 1 32631.70 33399.72 174.38 o
3 2 1 2195.79 2203.84 41.66 o
4 2 1 13684.22 14033.10 119.10 o
5 2 1 21189.54 21354.15 188.42 o
6 2 1 12568.73 12851.45 148.79 o
7 2 1 1284.09 1201.21 51.77 o
8 2 1 1484.77 1553.66 74.28 o
9 2 1 14646.29 15768.44 260.18 o
10 2 1 8617.49 9478.65 212.59 o
-10 3 1 2177.78 2493.13 124.80 o
-9 3 1 5739.22 6026.57 163.86 o
-8 3 1 5321.55 5606.35 140.43 o
-7 3 1 1432.13 1627.24 63.60 o
-6 3 1 1907.07 1977.05 61.70 o
-5 3 1 9986.90 10148.15 122.19 o
-4 3 1 7143.89 7342.60 94.91 o
-3 3 1 211.74 286.45 15.90 o
-2 3 1 162.46 234.28 9.34 o
-1 3 1 1426.01 1479.84 19.09 o
0 3 1 3551.64 3382.90 69.18 o
1 3 1 173.85 273.07 7.77 o
2 3 1 1092.42 1196.47 22.00 o
3 3 1 2139.71 2154.49 37.14 o
4 3 1 81.11 115.80 12.62 o
5 3 1 421.83 420.07 22.65 o
6 3 1 3370.14 3326.31 76.06 o
7 3 1 3960.84 4098.74 94.75 o
8 3 1 4599.89 4774.29 130.45 o
9 3 1 282.05 238.29 38.16 o
10 3 1 876.43 945.00 69.61 o
-10 4 1 1354.41 1468.66 92.82 o
-9 4 1 197.17 242.01 33.61 o
-8 4 1 1410.92 1427.00 71.63 o
-7 4 1 472.23 472.43 29.66 o
-6 4 1 11895.07 12013.91 153.38 o
-5 4 1 14214.54 13940.70 154.54 o
-4 4 1 823.55 860.04 33.44 o
-3 4 1 910.05 904.09 26.64 o
-2 4 1 1077.97 1105.68 26.43 o
-1 4 1 1979.88 2062.76 26.65 o
0 4 1 1462.25 1600.15 21.37 o
1 4 1 1974.68 2125.94 23.26 o
2 4 1 2179.18 2208.86 33.08 o
3 4 1 3937.86 4091.08 59.73 o
4 4 1 8773.34 8894.16 106.96 o
5 4 1 1323.81 1339.02 44.62 o
6 4 1 212.53 195.49 19.82 o
7 4 1 893.65 896.80 43.50 o
8 4 1 1701.23 1662.50 77.34 o
9 4 1 4020.73 4303.99 138.15 o
10 4 1 841.75 875.92 75.14 o
-10 5 1 1374.59 1551.41 121.23 o
-9 5 1 8832.81 9287.50 208.19 o
-8 5 1 13000.23 13365.98 215.48 o
-7 5 1 2100.77 2215.54 70.82 o
-6 5 1 8554.73 8397.19 125.82 o
-5 5 1 21811.63 21478.71 198.14 o
-4 5 1 31622.31 30929.87 290.57 o
-3 5 1 12854.37 12510.72 111.84 o
-2 5 1 3520.91 3347.28 47.64 o
-1 5 1 76723.59 76876.98 398.76 o
0 5 1 62788.13 60174.11 744.70 o
1 5 1 7068.05 7205.37 48.87 o
2 5 1 15517.24 15799.82 111.46 o
3 5 1 43344.56 44033.47 284.07 o
4 5 1 30653.49 30360.87 201.51 o
5 5 1 1305.93 1263.62 44.43 o
6 5 1 16859.65 16659.65 173.98 o
7 5 1 20900.16 21407.49 241.38 o
8 5 1 8560.58 9173.97 183.69 o
9 5 1 135.97 146.24 33.40 o
10 5 1 1118.06 1199.26 117.31 o
-10 6 1 1005.60 1096.52 139.65 o
-9 6 1 37.19 76.38 28.28 o
-8 6 1 4392.97 4434.19 127.15 o
-7 6 1 15654.51 15838.65 191.93 o
-6 6 1 11086.96 11185.02 161.24 o
-5 6 1 101.95 117.52 17.01 o
-4 6 1 23741.86 23206.31 182.32 o
-3 6 1 92536.12 91559.23 727.95 o
-2 6 1 108359.01 110483.91 578.72 o
-1 6 1 4867.37 5063.54 53.87 o
0 6 1 54724.33 52826.85 655.86 o
1 6 1 141861.50 139443.23 889.95 o
2 6 1 102211.44 102464.65 638.73 o
3 6 1 17414.09 17424.38 154.67 o
4 6 1 11688.54 11811.92 120.41 o
5 6 1 48553.62 48939.43 333.76 o
6 6 1 33808.83 34159.62 279.26 o
7 6 1 5228.92 5411.32 114.96 o
8 6 1 698.52 698.02 49.59 o
9 6 1 5835.44 6216.85 162.00 o
10 6 1 4118.96 4786.71 295.66 o
-10 7 1 175.12 334.60 273.32 o
-9 7 1 858.05 844.17 63.43 o
-8 7 1 2403.68 2354.61 91.33 o
-7 7 1 4256.13 4201.95 96.81 o
-6 7 1 1945.56 1994.45 65.24 o
-5 7 1 7932.26 7568.04 105.30 o
-4 7 1 17600.76 17211.95 164.71 o
-3 7 1 4317.89 4274.18 72.81 o
-2 7 1 2580.90 2764.87 48.29 o
-1 7 1 6093.35 5991.50 65.95 o
0 7 1 21006.29 20261.29 284.75 o
1 7 1 2780.83 2620.44 37.44 o
2 7 1 7337.31 7450.98 74.57 o
3 7 1 24008.83 24113.92 188.45 o
4 7 1 6361.87 6461.27 91.54 o
5 7 1 1091.85 1085.17 43.90 o
6 7 1 3842.15 3928.02 88.55 o
7 7 1 4875.61 4860.46 109.25 o
8 7 1 1215.03 1105.97 60.80 o
9 7 1 85.97 89.14 34.12 o
10 7 1 3115.89 3252.25 275.44 o
-10 8 1 221.10 330.16 185.82 o
-9 8 1 3327.04 3301.54 132.07 o
-8 8 1 3779.77 3710.94 115.71 o
-7 8 1 2048.52 2009.05 69.74 o
-6 8 1 382.44 351.23 26.79 o
-5 8 1 10826.45 10427.46 133.60 o
-4 8 1 19614.03 19184.63 194.22 o
-3 8 1 10539.29 10373.64 127.31 o
-2 8 1 358.56 392.41 18.00 o
-1 8 1 2636.09 2693.36 37.52 o
0 8 1 2353.33 2295.87 49.80 o
1 8 1 5199.83 4921.16 60.03 o
2 8 1 10058.62 9885.62 99.69 o
3 8 1 6616.09 6732.87 80.43 o
4 8 1 369.63 402.51 22.40 o
5 8 1 321.89 361.59 26.02 o
6 8 1 3415.85 3533.70 86.33 o
7 8 1 8081.10 8261.08 152.75 o
8 8 1 4755.16 4766.70 132.26 o
9 8 1 127.60 212.68 39.63 o
10 8 1 1617.93 1792.97 244.33 o
-10 9 1 6847.31 6830.74 726.07 o
-9 9 1 10972.82 10862.69 249.67 o
-8 9 1 4405.50 4358.51 134.02 o
-7 9 1 86.31 98.52 25.59 o
-6 9 1 5063.06 4862.78 112.72 o
-5 9 1 14074.15 13773.09 174.97 o
-4 9 1 5652.92 5613.59 91.55 o
-3 9 1 117.32 159.58 14.72 o
-2 9 1 4207.14 4304.02 60.38 o
-1 9 1 4060.57 3994.66 69.31 o
0 9 1 1733.74 1774.87 45.87 o
1 9 1 348.35 349.87 22.41 o
2 9 1 1102.68 1105.64 32.45 o
3 9 1 4623.02 4749.47 73.65 o
4 9 1 5446.06 5529.30 92.78 o
5 9 1 446.63 471.10 29.83 o
6 9 1 445.60 375.97 26.35 o
7 9 1 6115.45 6202.24 131.85 o
8 9 1 7013.32 7248.06 172.47 o
9 9 1 1865.85 1835.98 102.13 o
-9 10 1 164.56 98.21 41.18 o
-8 10 1 7685.47 7716.26 182.00 o
-7 10 1 12869.64 12723.39 198.65 o
-6 10 1 4234.79 4182.69 103.08 o
-5 10 1 80.06 64.55 18.50 o
-4 10 1 1148.28 1265.64 46.67 o
-3 10 1 6053.18 5950.67 95.20 o
-2 10 1 3431.43 3312.33 60.68 o
-1 10 1 73.74 112.97 14.63 o
0 10 1 7956.39 7931.73 163.68 o
1 10 1 1912.30 2044.21 55.44 o
2 10 1 182.30 194.11 15.53 o
3 10 1 19.52 80.36 18.66 o
4 10 1 135.52 120.03 15.91 o
5 10 1 6096.09 6147.81 111.97 o
6 10 1 6996.17 6870.47 129.56 o
7 10 1 713.05 581.02 40.95 o
8 10 1 1801.18 1728.56 83.83 o
9 10 1 2607.86 2604.62 143.36 o
-9 11 1 20.86 150.00 92.99 o
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-5 11 1 1011.36 977.09 50.29 o
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0 11 1 11.20 75.89 16.20 o
1 11 1 734.46 732.41 34.82 o
2 11 1 49.49 116.62 37.36 o
3 11 1 917.89 922.65 39.97 o
4 11 1 1412.55 1481.70 54.28 o
5 11 1 1602.15 1577.53 62.79 o
6 11 1 2795.94 2798.53 93.55 o
7 11 1 472.25 464.85 38.82 o
8 11 1 676.67 538.32 48.36 o
9 11 1 1289.30 1070.79 158.38 o
-9 12 1 219.77 327.82 135.99 o
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-7 12 1 7066.52 7116.37 171.25 o
-6 12 1 7260.02 7417.26 166.99 o
-5 12 1 978.62 1032.20 57.77 o
-4 12 1 371.50 454.45 35.95 o
-3 12 1 13162.47 12745.54 195.15 o
-2 12 1 22718.39 21029.68 303.68 o
-1 12 1 4916.25 4983.01 124.94 o
0 12 1 10396.87 10395.61 222.63 o
1 12 1 21842.51 22148.12 467.24 o
2 12 1 19452.33 17990.81 295.36 o
3 12 1 1457.88 1478.28 59.15 o
4 12 1 3392.45 3478.69 93.26 o
5 12 1 19901.16 20305.41 262.27 o
6 12 1 8909.84 9495.50 190.80 o
7 12 1 383.39 440.08 43.28 o
8 12 1 2515.19 2476.15 107.31 o
9 12 1 2590.46 2699.96 396.11 o
-8 13 1 2025.81 2041.09 117.44 o
-7 13 1 460.93 407.54 42.46 o
-6 13 1 5330.03 5551.64 148.88 o
-5 13 1 25700.45 25575.88 427.15 o
-4 13 1 27157.70 27013.73 451.70 o
-3 13 1 37.26 46.87 22.71 o
-2 13 1 18002.85 17328.77 212.81 o
-1 13 1 55651.46 55905.68 978.24 o
0 13 1 47945.16 47251.93 974.35 o
1 13 1 11845.08 11882.43 305.19 o
2 13 1 15671.11 14802.35 199.33 o
3 13 1 56468.38 52840.97 856.22 o
4 13 1 34076.66 33835.39 459.76 o
5 13 1 2030.86 2230.97 87.63 o
6 13 1 1148.05 1164.78 69.13 o
7 13 1 7411.57 7515.41 189.91 o
8 13 1 9975.98 9977.62 259.90 o
-8 14 1 372.03 387.50 102.93 o
-7 14 1 3674.74 3651.65 140.11 o
-6 14 1 8135.94 7950.89 185.57 o
-5 14 1 2839.68 2778.81 101.65 o
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