#------------------------------------------------------------------------------
#$Date: 2024-08-20 04:47:31 +0300 (Tue, 20 Aug 2024) $
#$Revision: 294175 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/25/2312585.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_2312585
_cell_angle_alpha                90.000
_cell_angle_beta                 95.296
_cell_angle_gamma                90.000
_cell_length_a                   17.9569
_cell_length_b                   15.2466
_cell_length_c                   16.6781
_exptl_crystal_F_000             2428.00
_reflns_d_resolution_high        0.8401
_cod_data_source_file            oj30213sup4.hkl
_cod_data_source_block           3
_shelx_title                     ' cd2906b_a.res in C2/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            696.45
_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 256898.64 245052.52 1250.14 o
4 0 0 125154.86 129661.44 1138.01 o
6 0 0 12.50 89.56 43.36 o
8 0 0 1729.71 1341.54 106.00 o
10 0 0 41.29 82.73 77.66 o
12 0 0 33981.84 33068.11 562.39 o
14 0 0 21802.47 21615.70 862.91 o
16 0 0 1734.25 1736.63 226.26 o
18 0 0 4.34 -314.21 314.21 o
20 0 0 436.65 622.27 204.28 o
1 1 0 922.05 666.69 22.65 o
3 1 0 8517.23 11539.67 204.43 o
5 1 0 39840.41 40398.31 294.73 o
7 1 0 21337.30 20592.63 224.42 o
9 1 0 19.63 272.87 51.78 o
11 1 0 7968.53 8717.35 203.60 o
13 1 0 90.75 574.17 85.79 o
15 1 0 490.12 274.80 168.56 o
17 1 0 250.24 248.98 128.32 o
19 1 0 52.61 270.86 233.35 o
0 2 0 34864.75 51082.09 267.43 o
2 2 0 903.44 992.52 33.75 o
4 2 0 24535.99 23229.98 309.41 o
6 2 0 4180.69 4411.50 101.98 o
8 2 0 325.00 355.12 53.99 o
10 2 0 4123.75 7044.74 688.16 o
12 2 0 716.17 2646.97 228.72 o
14 2 0 432.19 1001.95 174.34 o
16 2 0 50.56 -52.95 119.21 o
18 2 0 2719.93 2736.62 248.57 o
20 2 0 344.44 390.70 217.99 o
1 3 0 44709.08 59412.20 415.68 o
3 3 0 368.28 91.25 46.33 o
5 3 0 30335.19 30579.02 384.47 o
7 3 0 93172.94 86980.59 473.78 o
9 3 0 6041.69 6327.15 151.82 o
11 3 0 9627.75 9285.71 183.86 o
13 3 0 64.98 -97.78 97.78 o
15 3 0 5359.04 5908.36 260.84 o
17 3 0 2572.15 2396.24 223.26 o
19 3 0 4169.49 3981.23 302.25 o
0 4 0 18613.26 26034.08 315.47 o
2 4 0 16291.40 18852.56 186.23 o
4 4 0 2086.01 2352.54 75.95 o
6 4 0 156.27 434.60 45.38 o
8 4 0 27.67 70.98 44.28 o
10 4 0 3842.59 4456.21 147.61 o
12 4 0 7845.46 9401.87 204.29 o
14 4 0 8834.32 12012.44 746.09 o
16 4 0 325.18 552.69 130.18 o
18 4 0 240.47 243.30 182.27 o
20 4 0 57.60 245.66 243.81 o
1 5 0 10768.90 15271.19 168.17 o
3 5 0 232.15 476.98 41.04 o
5 5 0 21405.10 24620.20 335.03 o
7 5 0 36107.81 39030.38 357.81 o
9 5 0 6787.51 7288.21 175.39 o
11 5 0 2294.26 2462.58 121.66 o
13 5 0 15.33 535.91 195.06 o
15 5 0 1436.06 1947.10 270.32 o
17 5 0 499.65 312.59 135.35 o
19 5 0 137.29 655.79 189.60 o
0 6 0 125258.83 164012.58 868.36 o
2 6 0 1385.93 1292.31 61.90 o
4 6 0 6285.47 6689.41 132.58 o
6 6 0 1402.65 1347.83 68.45 o
8 6 0 2911.40 2891.51 113.79 o
10 6 0 2175.11 1721.55 101.40 o
12 6 0 29863.25 29165.39 776.74 o
14 6 0 9379.49 9666.11 389.37 o
16 6 0 97.40 44.99 146.88 o
18 6 0 37.25 115.81 170.25 o
1 7 0 5829.11 8475.30 148.53 o
3 7 0 6461.07 8284.39 155.43 o
7 7 0 33366.32 36782.07 474.37 o
9 7 0 4390.00 4922.27 143.95 o
11 7 0 260.00 779.21 131.60 o
13 7 0 922.65 722.27 226.88 o
15 7 0 43.89 193.86 156.07 o
17 7 0 601.55 1175.37 201.26 o
19 7 0 18.04 878.58 291.26 o
0 8 0 25102.40 31892.02 431.81 o
2 8 0 3503.42 3132.30 104.55 o
4 8 0 3076.64 3018.19 113.02 o
6 8 0 1888.03 1878.03 86.34 o
8 8 0 88.42 -64.87 64.87 o
10 8 0 11018.18 12038.07 374.93 o
12 8 0 1726.97 3693.19 221.78 o
14 8 0 9.55 305.02 124.00 o
16 8 0 233.74 321.95 141.93 o
18 8 0 16.94 -210.90 210.90 o
1 9 0 7356.90 9428.32 179.07 o
3 9 0 9171.54 10995.36 199.67 o
5 9 0 45655.23 49389.34 466.72 o
7 9 0 46933.25 47207.64 432.37 o
9 9 0 809.27 835.15 137.95 o
11 9 0 4244.73 3893.51 247.72 o
13 9 0 676.79 265.45 124.83 o
15 9 0 4752.01 4589.73 413.11 o
17 9 0 3514.43 3646.35 292.27 o
0 10 0 5038.39 5763.29 215.69 o
2 10 0 2214.02 1927.88 100.02 o
4 10 0 897.19 1037.54 78.34 o
6 10 0 435.57 364.39 67.37 o
8 10 0 620.27 506.30 107.77 o
10 10 0 321.25 1115.61 172.20 o
12 10 0 2366.36 3177.37 321.85 o
14 10 0 472.40 736.19 211.95 o
16 10 0 1687.91 1806.84 247.14 o
1 11 0 171.25 282.17 69.27 o
3 11 0 3515.89 3770.87 144.93 o
5 11 0 4069.46 6037.86 412.24 o
7 11 0 7110.81 7423.17 369.21 o
9 11 0 6896.06 6893.05 293.47 o
11 11 0 175.04 -117.21 151.90 o
13 11 0 3831.33 3513.14 249.08 o
15 11 0 92.82 475.69 174.64 o
0 12 0 68786.95 86588.27 2457.42 o
2 12 0 27260.23 31456.86 694.57 o
4 12 0 115.85 258.24 108.50 o
6 12 0 640.61 538.59 120.49 o
8 12 0 80.05 138.36 114.27 o
10 12 0 1270.11 1090.12 161.17 o
12 12 0 7698.81 7903.66 341.36 o
14 12 0 6397.06 6065.91 327.47 o
1 13 0 2939.69 3480.39 210.36 o
3 13 0 1827.97 1498.12 158.47 o
5 13 0 720.41 905.94 147.75 o
7 13 0 2708.48 3142.82 227.02 o
9 13 0 923.54 1304.78 185.76 o
11 13 0 246.09 241.52 148.69 o
13 13 0 21.95 -197.94 197.94 o
0 14 0 5370.23 6459.67 413.49 o
2 14 0 4637.85 5846.19 275.06 o
4 14 0 97.69 -58.14 138.91 o
6 14 0 1556.59 1499.65 178.49 o
8 14 0 2228.52 2035.86 205.00 o
10 14 0 8698.55 8441.42 372.85 o
12 14 0 3578.69 4317.55 290.24 o
1 15 0 7646.56 7398.08 321.77 o
3 15 0 295.67 70.80 147.28 o
5 15 0 12946.34 12428.97 497.62 o
7 15 0 13708.66 12110.51 424.01 o
9 15 0 2014.13 1588.17 209.65 o
11 15 0 98.66 44.16 164.97 o
0 16 0 10329.17 12378.25 599.56 o
2 16 0 349.32 545.18 185.76 o
4 16 0 576.20 370.28 156.90 o
6 16 0 350.07 179.89 185.10 o
8 16 0 176.05 134.89 181.04 o
10 16 0 286.86 473.67 279.57 o
1 17 0 3686.72 3504.44 262.70 o
3 17 0 2464.15 2615.07 243.44 o
5 17 0 2635.64 3413.30 288.67 o
7 17 0 1940.79 2261.74 357.07 o
0 18 0 5377.02 5855.38 474.55 o
2 18 0 3250.89 3363.31 276.72 o
-19 1 1 1146.96 1068.69 206.76 o
-17 1 1 779.71 855.23 148.93 o
-15 1 1 1.50 133.43 110.99 o
-13 1 1 4214.01 4057.27 154.61 o
-11 1 1 2421.05 4207.93 158.41 o
-9 1 1 18744.87 16090.10 224.89 o
-7 1 1 49823.46 42577.29 410.79 o
-5 1 1 9331.41 9910.85 149.31 o
-3 1 1 5701.40 7726.83 96.41 o
-1 1 1 88.37 32.14 9.50 o
1 1 1 865.08 334.82 22.62 o
3 1 1 58493.37 57244.54 631.91 o
5 1 1 65868.10 62846.98 357.27 o
7 1 1 13604.57 13146.97 178.98 o
9 1 1 490.21 689.75 61.06 o
11 1 1 4506.45 3990.63 121.88 o
13 1 1 2559.90 2890.85 119.60 o
15 1 1 1420.65 992.23 127.87 o
17 1 1 323.99 359.97 123.98 o
19 1 1 1154.13 922.06 161.64 o
-20 2 1 374.12 552.44 165.96 o
-18 2 1 433.03 1040.27 163.41 o
-16 2 1 2452.54 2628.14 212.68 o
-14 2 1 11004.81 10864.03 363.13 o
-12 2 1 9877.86 9143.59 217.38 o
-10 2 1 499.99 1246.98 89.00 o
-8 2 1 55.71 161.46 48.03 o
-6 2 1 3532.30 3931.88 96.64 o
-4 2 1 22947.26 23660.79 224.69 o
-2 2 1 88515.88 101921.09 1110.74 o
0 2 1 89703.02 109204.18 389.26 o
2 2 1 13482.79 15068.73 246.27 o
4 2 1 4686.52 3988.09 129.68 o
6 2 1 6873.70 7834.82 143.17 o
8 2 1 5543.77 5036.26 124.83 o
10 2 1 33792.14 30092.27 325.40 o
12 2 1 12125.42 12370.90 234.69 o
14 2 1 893.79 535.87 158.75 o
16 2 1 70.61 75.51 125.11 o
18 2 1 246.73 515.05 176.80 o
20 2 1 1231.45 1191.08 195.32 o
-19 3 1 531.31 1509.47 228.37 o
-17 3 1 457.40 1096.44 186.90 o
-15 3 1 3085.27 3749.58 270.59 o
-13 3 1 29.13 -139.86 139.86 o
-11 3 1 2318.90 3858.60 171.76 o
-9 3 1 11013.78 14453.25 390.18 o
-5 3 1 121.50 438.29 77.47 o
-3 3 1 5500.09 5887.01 98.66 o
-1 3 1 2304.68 3199.65 64.47 o
1 3 1 15.79 81.03 25.83 o
3 3 1 91883.17 111529.77 1437.38 o
5 3 1 3457.34 3717.28 89.26 o
7 3 1 1922.27 2033.74 119.89 o
9 3 1 740.16 1119.73 78.85 o
11 3 1 306.20 302.61 69.67 o
13 3 1 37.32 374.89 110.57 o
15 3 1 254.19 864.41 291.00 o
17 3 1 265.16 1057.29 167.17 o
19 3 1 0.55 457.76 212.72 o
-20 4 1 248.39 121.40 190.38 o
-18 4 1 766.20 790.86 246.79 o
-16 4 1 1168.82 2322.51 280.33 o
-14 4 1 23370.83 28313.55 779.42 o
-12 4 1 7811.78 8233.75 202.63 o
-10 4 1 1206.74 1465.84 91.40 o
-8 4 1 5.34 -49.93 49.93 o
-6 4 1 248.31 36.29 37.52 o
-4 4 1 109.88 308.34 38.92 o
-2 4 1 166264.53 188396.80 1033.04 o
0 4 1 24504.15 30383.97 224.13 o
2 4 1 33130.68 37760.07 471.50 o
4 4 1 1356.55 1214.28 52.81 o
6 4 1 5259.29 4307.51 104.16 o
8 4 1 3125.00 2639.23 91.41 o
10 4 1 3838.23 3560.35 141.63 o
12 4 1 10795.69 12378.22 278.31 o
14 4 1 1837.59 1932.95 230.41 o
16 4 1 242.40 530.44 147.48 o
18 4 1 642.37 460.18 146.55 o
20 4 1 76.11 195.54 225.01 o
-19 5 1 1232.33 1596.67 249.98 o
-17 5 1 689.19 1008.70 224.64 o
-15 5 1 503.08 851.45 231.64 o
-13 5 1 7341.50 7127.95 268.27 o
-11 5 1 1028.22 1742.31 97.75 o
-9 5 1 52961.74 51827.51 410.41 o
-7 5 1 63881.39 63340.01 511.38 o
-5 5 1 24630.04 29966.59 281.81 o
-3 5 1 241.34 86.98 33.10 o
-1 5 1 3517.12 5274.93 106.53 o
1 5 1 16052.99 19634.77 353.95 o
3 5 1 4119.67 5045.30 110.84 o
5 5 1 19513.28 17501.75 202.46 o
7 5 1 24740.50 24888.29 279.04 o
9 5 1 59.70 162.48 53.85 o
11 5 1 22.55 -66.66 66.66 o
13 5 1 969.14 707.01 109.89 o
15 5 1 2352.68 2736.33 235.68 o
17 5 1 2973.10 2703.20 252.01 o
19 5 1 1404.54 1748.81 236.40 o
-18 6 1 104.10 -196.52 196.52 o
-16 6 1 26.02 82.33 128.48 o
-14 6 1 170.66 2725.34 229.25 o
-12 6 1 5070.17 9745.25 362.21 o
-10 6 1 112.80 284.12 58.86 o
-8 6 1 482.57 464.34 55.50 o
-6 6 1 2188.59 2675.71 90.93 o
-4 6 1 4537.61 5431.55 146.09 o
-2 6 1 6839.69 10384.46 165.39 o
0 6 1 2353.43 3314.65 98.71 o
2 6 1 4245.22 4832.11 115.67 o
4 6 1 15820.95 18108.15 234.92 o
6 6 1 2637.62 2475.73 94.44 o
8 6 1 5044.26 5450.94 153.99 o
12 6 1 9.85 1464.35 576.84 o
14 6 1 161.08 325.81 144.17 o
16 6 1 87.54 212.29 124.99 o
18 6 1 323.63 62.86 289.57 o
-19 7 1 1136.38 1329.95 282.24 o
-17 7 1 973.36 821.64 156.03 o
-15 7 1 107.88 63.41 123.51 o
-13 7 1 17.26 -118.85 118.85 o
-11 7 1 447.99 425.81 111.44 o
-9 7 1 11963.76 11630.58 213.64 o
-7 7 1 58377.79 60720.68 526.75 o
-5 7 1 16225.64 21825.98 255.25 o
-3 7 1 4988.37 7259.22 145.49 o
-1 7 1 54297.33 81567.08 469.89 o
1 7 1 104.64 231.65 46.23 o
3 7 1 19561.22 24763.16 383.40 o
5 7 1 72760.58 73229.33 538.37 o
7 7 1 31908.87 33434.86 357.58 o
9 7 1 1903.47 1987.54 104.31 o
11 7 1 7930.46 7808.93 358.83 o
13 7 1 924.94 937.21 152.48 o
15 7 1 3765.03 3127.71 217.35 o
17 7 1 2954.76 3174.89 266.80 o
19 7 1 2411.41 2245.23 334.05 o
-18 8 1 400.19 -13.07 157.69 o
-16 8 1 62.99 341.03 138.09 o
-14 8 1 3150.27 3435.67 227.87 o
-12 8 1 3220.62 2864.88 191.24 o
-10 8 1 272.89 1890.01 229.85 o
-8 8 1 359.18 132.05 63.72 o
-6 8 1 1446.92 1141.00 73.86 o
-4 8 1 6986.83 8888.59 173.07 o
-2 8 1 47971.34 52296.74 822.30 o
0 8 1 41320.76 48712.13 378.22 o
2 8 1 342.54 422.28 49.91 o
4 8 1 4557.00 4795.59 130.06 o
6 8 1 12.89 -12.77 61.58 o
8 8 1 347.11 198.14 61.51 o
10 8 1 11281.74 10751.24 282.39 o
12 8 1 12871.44 11811.03 549.69 o
14 8 1 1212.10 1049.02 226.14 o
16 8 1 1031.09 1010.80 202.93 o
18 8 1 179.15 186.57 156.69 o
-17 9 1 173.43 700.42 175.30 o
-15 9 1 250.07 843.06 158.12 o
-13 9 1 633.80 409.88 118.33 o
-11 9 1 653.42 1603.54 166.51 o
-9 9 1 871.03 1119.32 143.58 o
-3 9 1 6628.73 8926.14 181.29 o
-1 9 1 43.52 -14.67 52.61 o
1 9 1 73.90 134.01 51.76 o
3 9 1 1719.53 2332.36 101.26 o
5 9 1 4859.06 6342.63 184.77 o
7 9 1 2.01 647.28 96.93 o
9 9 1 4136.11 4351.36 176.49 o
11 9 1 431.08 316.55 126.76 o
13 9 1 0.40 157.84 168.28 o
15 9 1 805.98 1202.31 280.46 o
17 9 1 17.00 168.25 179.59 o
-16 10 1 313.87 459.24 166.87 o
-14 10 1 5888.89 5878.62 295.51 o
-12 10 1 4185.15 4357.57 249.17 o
-10 10 1 325.66 129.87 112.63 o
-8 10 1 7417.96 7612.07 281.44 o
-6 10 1 3659.08 3444.28 130.06 o
-4 10 1 2037.64 2537.52 109.16 o
-2 10 1 34823.23 38844.39 650.17 o
0 10 1 16152.53 18237.02 262.95 o
2 10 1 2098.38 2350.15 100.20 o
4 10 1 863.85 1023.71 76.69 o
6 10 1 2604.18 2586.62 116.53 o
8 10 1 65.97 -106.77 106.77 o
10 10 1 11053.95 10533.67 343.69 o
12 10 1 3808.11 4227.17 252.39 o
14 10 1 12.44 -142.50 142.50 o
16 10 1 5.29 267.54 269.45 o
-15 11 1 1.38 -162.43 162.43 o
-13 11 1 3289.57 4154.38 256.66 o
-11 11 1 66.92 37.25 128.15 o
-9 11 1 15914.89 16778.52 429.14 o
-7 11 1 12072.46 12915.50 364.42 o
-5 11 1 4235.35 3827.61 293.90 o
-3 11 1 726.20 884.51 79.14 o
-1 11 1 830.33 1144.05 90.82 o
1 11 1 164.76 174.39 74.55 o
3 11 1 22572.94 25793.05 337.12 o
5 11 1 43512.05 47876.07 535.11 o
7 11 1 12170.25 12827.69 363.31 o
9 11 1 121.10 426.98 125.50 o
11 11 1 49.39 174.51 130.67 o
13 11 1 0.33 -21.05 135.82 o
15 11 1 2199.91 2748.18 246.36 o
-14 12 1 54.17 2370.19 249.44 o
-12 12 1 3740.11 4494.15 369.80 o
-10 12 1 121.99 434.28 160.25 o
-8 12 1 1446.93 2015.74 177.61 o
-6 12 1 4317.95 4343.97 231.05 o
-4 12 1 10771.11 12528.64 362.34 o
-2 12 1 317.18 873.17 210.91 o
0 12 1 33.03 248.90 101.31 o
2 12 1 1939.53 2169.90 186.04 o
4 12 1 330.62 353.27 104.52 o
6 12 1 30.63 -111.09 116.29 o
8 12 1 1575.27 1630.98 181.55 o
10 12 1 1150.19 1668.83 197.08 o
12 12 1 89.34 568.88 156.26 o
14 12 1 127.78 331.84 281.95 o
-13 13 1 1029.05 702.85 170.30 o
-11 13 1 11.13 -26.10 167.59 o
-9 13 1 667.11 986.26 158.11 o
-7 13 1 8936.20 7677.80 312.11 o
-5 13 1 6396.67 6226.62 285.52 o
-3 13 1 2187.90 2545.17 178.70 o
-1 13 1 128.81 -11.69 115.10 o
1 13 1 17306.78 20237.58 460.32 o
3 13 1 5684.27 6314.11 276.76 o
5 13 1 5875.67 6322.62 284.59 o
7 13 1 2865.33 3038.30 254.44 o
9 13 1 1584.42 1624.91 204.78 o
11 13 1 2582.29 2628.10 220.70 o
13 13 1 50.37 -4.43 161.07 o
-12 14 1 1099.34 1323.71 204.45 o
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-4 14 1 168.93 -12.14 135.43 o
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2 14 1 6.29 -138.69 138.69 o
4 14 1 2570.91 2279.92 198.53 o
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10 14 1 6818.73 7250.48 351.32 o
12 14 1 4753.88 3941.33 285.67 o
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-7 15 1 84.08 1418.58 249.81 o
-5 15 1 7420.79 8491.32 357.19 o
-3 15 1 1357.04 1255.76 168.44 o
-1 15 1 897.66 1198.96 166.24 o
1 15 1 161.63 124.27 149.57 o
3 15 1 852.82 1065.44 177.60 o
5 15 1 27.25 341.47 166.92 o
7 15 1 8.07 237.83 155.34 o
9 15 1 55.05 109.79 163.06 o
11 15 1 536.11 280.24 475.64 o
-8 16 1 134.07 -239.55 239.55 o
-6 16 1 3.61 30.68 178.11 o
-4 16 1 2075.37 2554.55 246.78 o
-2 16 1 15071.34 16879.82 507.68 o
0 16 1 18790.74 21201.89 539.74 o
2 16 1 1360.52 1077.93 166.02 o
4 16 1 3286.49 3002.41 245.43 o
6 16 1 1346.97 1461.06 203.46 o
8 16 1 361.94 -199.79 199.79 o
-7 17 1 8256.44 7411.10 380.91 o
-5 17 1 4302.75 3997.53 296.28 o
-3 17 1 525.18 495.63 182.57 o
-1 17 1 2819.08 3034.10 245.55 o
1 17 1 2625.47 2656.67 238.01 o
3 17 1 1894.00 1678.79 248.25 o
5 17 1 7854.10 7992.57 380.42 o
7 17 1 5603.84 5089.09 803.67 o
-2 18 1 1.83 141.95 514.14 o
0 18 1 61.89 -311.67 311.67 o
2 18 1 25.40 -275.69 275.69 o
-20 0 2 177.70 91.25 194.70 o
-18 0 2 212.53 123.48 179.27 o
-16 0 2 10269.87 11890.19 755.29 o
-14 0 2 8554.15 10361.83 650.14 o
-12 0 2 1698.25 3114.37 254.97 o
-10 0 2 5819.35 5384.35 216.48 o
-8 0 2 782.56 1310.12 124.39 o
-6 0 2 5804.67 6521.49 182.11 o
-4 0 2 1279.63 1065.74 73.06 o
-2 0 2 237102.25 222151.19 1063.57 o
2 0 2 9052.43 6959.60 273.97 o
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