#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181878 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105925.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2105925
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.0427
_cell_length_b                   11.5321
_cell_length_c                   12.2203
_exptl_crystal_F_000             992.00
_reflns_d_resolution_high        0.6927
_cod_data_source_file            xk5015cmpd_5_66.0_kbarsup53.hkl
_cod_data_source_block           cmpd_5_66.0_kbar
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' S3PDI9 in P2(1)2(1)2(1) I19 66 kbar'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            303.43
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
2 0 0 36309.75 35130.05 611.99 o
4 0 0 747.10 767.10 106.62 o
6 0 0 7.25 132.66 57.32 o
8 0 0 603.28 744.32 191.75 o
1 1 0 75.38 72.87 14.71 o
2 1 0 525.60 353.27 39.11 o
3 1 0 1354.91 1376.48 68.97 o
4 1 0 22350.76 23896.87 413.92 o
5 1 0 1263.57 1454.25 111.57 o
6 1 0 2185.91 2291.24 147.04 o
7 1 0 4094.27 4878.24 277.13 o
8 1 0 527.07 504.99 83.44 o
9 1 0 317.28 292.26 91.49 o
2 2 0 28741.43 30813.51 449.20 o
3 2 0 18259.94 18537.22 256.98 o
4 2 0 9503.90 9538.33 244.98 o
5 2 0 1069.64 959.36 98.25 o
6 2 0 4371.54 4443.83 218.29 o
7 2 0 232.26 114.53 152.97 o
8 2 0 510.35 438.87 82.46 o
9 2 0 6.78 29.41 66.62 o
10 2 0 52.13 1636.71 427.17 o
2 3 0 1625.48 1494.76 223.97 o
3 3 0 6157.81 6930.87 285.86 o
4 3 0 2556.04 2636.27 126.67 o
5 3 0 116.45 111.23 46.22 o
6 3 0 532.62 532.28 87.46 o
7 3 0 45.96 54.64 49.31 o
8 3 0 3745.44 4598.00 317.10 o
9 3 0 287.55 683.04 280.24 o
10 3 0 244.23 0.00 44.26 o
3 4 0 23975.18 23780.16 1049.43 o
4 4 0 19273.54 21482.82 740.46 o
5 4 0 3370.01 3591.45 290.34 o
6 4 0 82.70 72.88 66.21 o
7 4 0 235.60 379.22 138.79 o
8 4 0 127.40 1005.51 326.12 o
9 4 0 995.12 1046.44 345.15 o
4 5 0 643.75 622.16 136.44 o
5 5 0 4448.22 4573.42 559.29 o
6 5 0 565.36 700.02 172.56 o
7 5 0 2022.47 2317.81 459.70 o
8 5 0 193.03 202.03 164.53 o
1 0 1 14371.73 14204.87 271.58 o
2 0 1 1203.58 896.53 50.43 o
3 0 1 8692.79 9332.99 249.51 o
4 0 1 4402.79 4181.93 174.12 o
5 0 1 2537.25 2399.23 142.31 o
6 0 1 4358.57 4668.41 208.45 o
7 0 1 1632.13 1687.05 167.80 o
8 0 1 1228.41 1106.71 118.59 o
9 0 1 651.18 732.15 136.52 o
-9 1 1 0.62 -35.83 55.55 o
-8 1 1 1309.00 1439.77 133.76 o
-7 1 1 3626.57 6051.58 321.46 o
-6 1 1 588.69 704.04 89.18 o
-5 1 1 13526.17 13350.44 356.66 o
-4 1 1 18609.93 18054.98 416.21 o
-3 1 1 3279.65 4447.08 910.74 o
-2 1 1 8799.92 9173.27 166.38 o
-1 1 1 22573.02 22359.69 226.91 o
0 1 1 15839.01 14952.76 286.67 o
1 1 1 21624.03 21805.28 304.46 o
2 1 1 8836.54 9337.42 140.81 o
3 1 1 3440.85 3744.99 187.57 o
4 1 1 18588.81 17413.84 300.64 o
5 1 1 14247.85 14443.19 346.74 o
6 1 1 578.71 550.92 74.71 o
7 1 1 3511.75 6038.38 883.91 o
8 1 1 1349.78 1346.42 130.05 o
9 1 1 0.41 5.66 69.83 o
-10 2 1 10.31 0.00 57.15 o
-9 2 1 230.51 160.28 73.48 o
-8 2 1 104.80 156.22 55.17 o
-7 2 1 972.11 658.78 99.79 o
-6 2 1 641.68 606.89 91.58 o
-5 2 1 3890.86 3769.40 225.47 o
-4 2 1 9348.80 8672.27 319.72 o
-3 2 1 19379.13 18783.39 333.98 o
-2 2 1 344.08 356.43 37.28 o
-1 2 1 6360.57 6832.82 132.60 o
0 2 1 27987.01 31742.81 466.62 o
1 2 1 5914.22 6571.45 186.28 o
2 2 1 441.20 381.13 48.04 o
3 2 1 19978.86 19125.07 370.46 o
4 2 1 9728.92 9803.22 236.09 o
5 2 1 3902.68 3813.30 179.38 o
6 2 1 545.83 687.02 83.18 o
7 2 1 949.61 602.59 86.81 o
8 2 1 120.55 -17.58 106.52 o
9 2 1 220.98 189.28 107.28 o
-9 3 1 394.58 286.73 104.19 o
-8 3 1 93.77 89.76 52.93 o
-7 3 1 1262.42 1437.81 154.97 o
-6 3 1 1415.02 4127.54 1454.19 o
-5 3 1 3453.34 3170.91 235.13 o
-4 3 1 1412.92 1500.49 153.41 o
-3 3 1 27524.77 29292.46 522.79 o
-2 3 1 12567.10 12535.45 462.27 o
-1 3 1 92071.35 106233.05 3498.32 o
0 3 1 3587.92 3744.43 272.58 o
2 3 1 12306.39 13544.77 501.57 o
3 3 1 27816.33 29688.38 650.25 o
4 3 1 1357.08 1583.22 121.92 o
5 3 1 3392.64 3023.61 149.72 o
6 3 1 1434.34 3355.05 1055.59 o
7 3 1 1225.28 1364.57 195.76 o
8 3 1 100.74 48.83 261.54 o
9 3 1 371.69 286.33 188.74 o
-8 4 1 431.29 702.40 154.10 o
-7 4 1 1254.66 1338.10 152.94 o
-6 4 1 2595.71 2735.93 206.47 o
-5 4 1 104.95 121.78 57.09 o
-4 4 1 5958.52 5942.50 259.01 o
-3 4 1 4530.43 5007.35 264.27 o
-2 4 1 13205.14 12998.28 559.77 o
-1 4 1 16372.78 18158.90 989.00 o
0 4 1 21671.55 25917.33 1138.07 o
1 4 1 15922.75 16708.38 892.75 o
2 4 1 13550.90 15358.05 846.64 o
3 4 1 4521.25 5063.60 478.17 o
4 4 1 6229.68 6575.81 328.98 o
5 4 1 84.99 34.94 40.61 o
6 4 1 2600.48 2772.81 266.58 o
7 4 1 1381.70 1389.16 198.60 o
8 4 1 408.14 339.67 198.50 o
-7 5 1 876.61 822.35 280.13 o
-6 5 1 742.17 837.75 191.24 o
-5 5 1 9736.69 10312.37 905.21 o
-4 5 1 8012.09 9264.30 452.64 o
-3 5 1 18250.90 20672.58 638.72 o
2 5 1 1696.11 1511.67 291.00 o
3 5 1 18386.32 19969.04 1054.48 o
4 5 1 8002.37 8565.11 678.60 o
5 5 1 9587.12 10750.43 844.81 o
6 5 1 706.93 1284.57 619.37 o
-6 6 1 2351.54 3505.07 523.97 o
-5 6 1 1332.08 3132.74 457.85 o
3 6 1 9586.93 10030.80 798.95 o
2 0 2 84710.87 92468.66 1138.54 o
3 0 2 11020.71 11468.17 297.70 o
4 0 2 1101.00 1038.73 68.16 o
5 0 2 536.02 655.96 82.25 o
6 0 2 518.23 536.41 79.27 o
7 0 2 662.89 785.47 135.05 o
8 0 2 128.85 130.90 51.26 o
9 0 2 337.97 286.81 102.57 o
-9 1 2 107.05 64.76 69.42 o
-8 1 2 120.29 201.47 60.72 o
-7 1 2 932.76 276.67 195.44 o
-6 1 2 805.32 839.20 95.25 o
-5 1 2 9333.12 9484.12 325.94 o
-4 1 2 3853.95 3585.13 140.62 o
-3 1 2 1909.98 1488.03 110.79 o
-2 1 2 6904.63 7181.83 195.49 o
-1 1 2 35220.49 40466.60 460.14 o
0 1 2 13635.03 15429.17 372.69 o
1 1 2 34611.43 39255.07 655.47 o
2 1 2 6895.23 7268.84 283.20 o
3 1 2 1990.72 1700.91 91.59 o
4 1 2 4226.76 3874.85 120.07 o
5 1 2 9379.57 9357.14 300.85 o
6 1 2 790.18 900.59 106.62 o
7 1 2 991.98 211.32 171.82 o
8 1 2 125.07 59.50 47.28 o
9 1 2 102.15 191.81 107.63 o
-9 2 2 399.02 453.83 109.28 o
-8 2 2 1164.06 1026.86 135.93 o
-7 2 2 836.14 810.07 118.85 o
-6 2 2 6926.96 6931.84 323.70 o
-5 2 2 4168.75 4298.21 271.59 o
-4 2 2 20624.96 20139.10 457.50 o
-3 2 2 14463.10 14447.74 283.95 o
-2 2 2 20514.48 20975.27 286.36 o
-1 2 2 4708.37 4932.59 155.79 o
0 2 2 7864.46 8532.72 191.72 o
1 2 2 4828.85 5010.75 155.02 o
2 2 2 18978.52 19811.81 275.79 o
3 2 2 14640.06 14952.29 251.79 o
4 2 2 20625.12 19035.24 384.10 o
5 2 2 4255.34 4334.68 202.31 o
6 2 2 6823.63 6733.58 263.41 o
7 2 2 882.04 834.55 117.14 o
8 2 2 1119.63 943.02 165.73 o
9 2 2 411.65 370.44 203.82 o
-9 3 2 94.91 91.94 167.89 o
-8 3 2 1368.46 1392.20 158.00 o
-7 3 2 219.50 311.94 78.57 o
-6 3 2 1882.15 1948.62 196.01 o
-5 3 2 764.37 1536.70 194.03 o
-4 3 2 5236.10 4738.41 226.74 o
-3 3 2 3539.80 3349.20 133.84 o
-2 3 2 18323.40 20259.96 295.12 o
-1 3 2 9513.25 9703.46 265.49 o
0 3 2 14233.17 14744.81 337.73 o
1 3 2 9100.65 9555.04 297.54 o
2 3 2 17913.61 19724.99 368.89 o
3 3 2 3590.34 3387.59 141.57 o
4 3 2 5062.44 4679.18 192.62 o
5 3 2 732.03 1237.36 118.45 o
6 3 2 1789.24 1285.50 287.92 o
7 3 2 258.54 183.98 69.20 o
8 3 2 1375.63 1276.91 344.85 o
-8 4 2 260.07 53.55 74.22 o
-7 4 2 1425.32 1386.21 172.32 o
-6 4 2 2385.50 2376.21 215.22 o
-5 4 2 306.99 215.96 67.76 o
-4 4 2 3519.35 3377.89 174.45 o
-3 4 2 13699.65 13962.02 344.21 o
-2 4 2 11082.46 10525.83 233.74 o
-1 4 2 5906.10 6148.75 265.80 o
0 4 2 23250.59 25832.62 502.53 o
1 4 2 5315.98 5184.95 294.82 o
2 4 2 11297.27 11439.43 533.38 o
3 4 2 14526.65 15162.43 467.81 o
4 4 2 3593.16 3405.51 189.58 o
5 4 2 377.05 423.11 93.08 o
6 4 2 2505.85 2434.66 302.59 o
7 4 2 1452.57 1252.09 316.73 o
-8 5 2 145.26 56.60 112.25 o
-7 5 2 335.89 554.61 166.11 o
-6 5 2 700.71 777.55 152.34 o
-5 5 2 3130.07 3457.50 295.41 o
-4 5 2 17880.62 17553.11 466.20 o
-3 5 2 1366.80 1362.27 139.19 o
-2 5 2 7476.42 7393.25 235.42 o
-1 5 2 7158.98 8330.64 392.25 o
0 5 2 19681.77 17373.16 727.00 o
1 5 2 6698.56 7389.82 469.79 o
2 5 2 7488.28 7561.47 473.58 o
3 5 2 1360.04 1383.60 286.41 o
4 5 2 17726.55 17846.57 961.83 o
5 5 2 2894.39 3109.51 368.36 o
6 5 2 720.92 989.24 284.11 o
7 5 2 374.00 504.52 212.05 o
-5 6 2 79.61 175.41 151.18 o
-4 6 2 1237.68 704.40 203.13 o
-3 6 2 7929.79 8640.80 403.08 o
-2 6 2 31413.54 35792.61 1952.65 o
-1 6 2 1429.89 1198.84 298.99 o
0 6 2 61085.17 62911.89 1463.65 o
1 6 2 1238.51 1084.56 270.85 o
2 6 2 32285.64 33631.36 1487.06 o
3 6 2 7861.60 7508.73 709.85 o
4 6 2 1158.78 874.42 247.76 o
5 6 2 93.18 201.27 95.66 o
6 6 2 1049.36 542.86 223.62 o
-3 7 2 1234.11 1530.35 247.81 o
1 7 2 15708.38 14160.74 998.79 o
2 7 2 6983.62 7095.43 709.56 o
3 7 2 1162.55 865.02 258.88 o
4 7 2 1570.12 1473.82 341.60 o
2 0 3 6411.25 6510.28 549.67 o
3 0 3 4344.73 3965.29 264.10 o
4 0 3 2668.04 2378.16 154.62 o
5 0 3 6682.94 6753.13 301.87 o
6 0 3 49.29 -62.23 42.44 o
7 0 3 2757.26 2714.09 208.72 o
8 0 3 11.02 41.67 58.65 o
9 0 3 2089.91 2678.65 341.64 o
-9 1 3 270.07 274.31 121.58 o
-8 1 3 353.16 516.38 109.83 o
-7 1 3 138.88 133.45 59.17 o
-6 1 3 1074.15 991.40 139.32 o
-5 1 3 4525.47 4643.33 284.72 o
-4 1 3 242.38 -106.23 422.80 o
-3 1 3 37650.45 38677.41 801.89 o
-2 1 3 36971.52 39595.51 681.48 o
-1 1 3 9053.26 9988.02 352.27 o
0 1 3 2789.28 2090.71 281.74 o
1 1 3 8915.26 8729.65 558.41 o
2 1 3 36476.89 37920.92 846.72 o
3 1 3 37537.07 37221.60 872.34 o
4 1 3 141.21 -93.18 151.59 o
5 1 3 4559.77 4723.30 251.14 o
6 1 3 1048.12 1010.41 124.24 o
7 1 3 183.68 154.00 65.06 o
8 1 3 310.81 318.91 87.54 o
9 1 3 241.56 60.75 104.31 o
-9 2 3 92.09 204.64 87.93 o
-8 2 3 542.92 360.20 96.91 o
-7 2 3 1094.98 1106.46 136.27 o
-6 2 3 9750.70 9943.46 386.04 o
-5 2 3 5033.98 5955.08 439.77 o
-4 2 3 2307.79 1505.42 442.04 o
-3 2 3 17885.08 17948.49 368.96 o
-2 2 3 13958.64 14589.31 327.09 o
-1 2 3 12461.03 13179.30 306.43 o
0 2 3 3133.27 3546.42 134.55 o
1 2 3 12387.65 13043.76 414.59 o
2 2 3 13723.16 14783.25 388.21 o
3 2 3 18346.98 17346.83 435.19 o
4 2 3 2221.52 2558.13 236.87 o
5 2 3 4902.32 5325.44 295.73 o
6 2 3 9747.44 10506.84 433.48 o
7 2 3 1070.43 1117.03 148.88 o
8 2 3 518.54 380.43 133.58 o
9 2 3 102.25 133.18 130.44 o
-9 3 3 18.58 364.65 776.87 o
-8 3 3 533.90 663.12 144.46 o
-7 3 3 240.98 270.36 83.59 o
-6 3 3 657.90 830.98 129.25 o
-5 3 3 10.82 27.13 53.54 o
-4 3 3 3110.82 2894.78 148.22 o
-3 3 3 576.53 589.85 58.93 o
-2 3 3 2013.46 1311.41 136.15 o
-1 3 3 89512.28 91349.91 1974.02 o
0 3 3 799.60 857.47 52.99 o
1 3 3 89053.71 93387.16 1323.97 o
2 3 3 1958.24 1010.38 369.03 o
3 3 3 430.40 425.00 53.82 o
4 3 3 3030.99 2963.30 157.60 o
5 3 3 4.11 17.19 42.59 o
6 3 3 689.35 815.34 139.43 o
7 3 3 260.92 107.63 80.66 o
-9 4 3 9.91 536.12 242.48 o
-8 4 3 553.94 561.07 169.64 o
-7 4 3 120.37 115.25 90.12 o
-6 4 3 2106.25 2093.84 200.33 o
-5 4 3 11261.59 11204.98 430.74 o
-4 4 3 1012.08 945.59 87.67 o
-3 4 3 4153.20 3890.92 152.43 o
-2 4 3 5224.02 4880.58 168.12 o
0 4 3 32632.08 32150.19 473.32 o
2 4 3 5171.01 4987.52 203.13 o
3 4 3 4013.76 3818.34 163.92 o
4 4 3 1029.91 905.80 83.92 o
5 4 3 11300.13 10577.11 433.79 o
6 4 3 2182.70 2340.44 294.13 o
7 4 3 109.86 128.31 123.56 o
-8 5 3 15.93 -117.06 95.33 o
-7 5 3 3771.42 4048.34 432.47 o
-6 5 3 943.22 899.44 204.38 o
-5 5 3 7783.41 7294.34 420.08 o
-4 5 3 111.55 120.76 44.08 o
-3 5 3 2166.91 1915.89 122.20 o
-2 5 3 9505.55 9075.72 280.08 o
-1 5 3 5728.97 5882.85 276.50 o
0 5 3 363.09 356.13 58.14 o
1 5 3 5763.69 5673.43 339.45 o
2 5 3 9312.43 9041.04 302.81 o
3 5 3 1901.62 1761.56 133.71 o
4 5 3 74.67 38.87 39.71 o
5 5 3 7430.65 6702.66 959.82 o
6 5 3 958.43 643.22 231.79 o
7 5 3 3745.26 3745.66 541.49 o
-8 6 3 93.17 204.46 170.41 o
-7 6 3 977.57 790.30 202.60 o
-6 6 3 433.62 384.06 145.85 o
-5 6 3 418.61 255.29 120.87 o
-4 6 3 5294.92 5299.01 317.00 o
-3 6 3 5438.84 5429.22 258.85 o
-2 6 3 3365.07 2443.39 310.19 o
-1 6 3 2942.29 2767.12 203.34 o
0 6 3 15429.15 15547.66 760.16 o
1 6 3 2913.01 2646.83 304.56 o
2 6 3 3367.34 2412.81 308.18 o
3 6 3 5190.70 5090.44 421.97 o
4 6 3 5387.38 5096.39 342.64 o
5 6 3 413.01 415.86 126.42 o
6 6 3 457.31 505.13 212.88 o
7 6 3 1041.71 1337.73 335.54 o
-6 7 3 135.74 453.19 231.14 o
-5 7 3 2121.24 2259.47 464.52 o
-4 7 3 5406.56 5570.55 391.22 o
-3 7 3 10537.19 10881.60 531.46 o
-2 7 3 262.19 277.80 165.75 o
-1 7 3 5788.09 4997.80 332.39 o
0 7 3 2494.50 2684.12 320.94 o
1 7 3 5697.51 4573.29 414.17 o
2 7 3 259.96 282.40 110.04 o
3 7 3 10775.05 10691.32 909.78 o
4 7 3 5411.32 5655.52 381.50 o
5 7 3 2092.72 1957.67 276.64 o
6 7 3 137.09 122.99 128.74 o
-4 8 3 1213.22 1225.78 239.59 o
-3 8 3 7262.77 8768.97 940.89 o
-2 8 3 796.31 554.34 236.87 o
-1 8 3 9658.15 8993.00 875.16 o
0 8 3 385.46 329.38 171.90 o
1 8 3 9932.77 9750.61 869.93 o
2 8 3 737.22 806.68 259.27 o
3 8 3 7069.92 6369.00 727.20 o
4 8 3 1306.97 1263.37 338.86 o
4 9 3 2728.10 3055.18 538.87 o
3 0 4 7505.92 7602.33 675.37 o
4 0 4 8048.10 8221.55 395.66 o
5 0 4 4.43 17.06 102.12 o
6 0 4 5915.22 6336.75 393.65 o
7 0 4 0.58 18.08 64.07 o
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9 0 4 60.12 -104.36 120.84 o
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-5 1 4 1414.95 1006.23 225.89 o
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5 1 4 1436.91 1209.52 168.16 o
6 1 4 935.10 999.89 138.09 o
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8 1 4 495.58 1472.59 279.00 o
-9 2 4 645.98 13.03 282.03 o
-8 2 4 316.11 20.38 62.67 o
-7 2 4 1185.99 1369.47 197.01 o
-6 2 4 2784.56 2692.53 263.84 o
-5 2 4 3370.99 3419.75 279.62 o
-4 2 4 6575.79 6356.31 319.80 o
-3 2 4 655.63 734.29 87.78 o
-2 2 4 26539.66 28185.34 493.20 o
-1 2 4 9194.27 9856.73 389.74 o
0 2 4 4619.30 4440.91 338.10 o
1 2 4 8697.41 9240.41 482.93 o
2 2 4 26660.00 24676.48 1090.39 o
3 2 4 659.23 771.32 143.01 o
4 2 4 6427.22 5960.31 277.78 o
5 2 4 3248.46 3392.73 222.80 o
6 2 4 2913.85 2840.26 261.39 o
7 2 4 1136.20 1094.34 206.61 o
-9 3 4 92.66 514.04 234.55 o
-8 3 4 344.21 269.67 124.13 o
-7 3 4 1630.66 1648.23 214.32 o
-6 3 4 1514.31 1415.29 192.06 o
-5 3 4 2040.98 2134.63 220.66 o
-4 3 4 594.11 646.80 78.76 o
-3 3 4 1186.76 1215.75 101.31 o
-2 3 4 24208.11 22703.68 481.79 o
-1 3 4 102.95 -242.42 121.21 o
0 3 4 5791.31 5858.22 187.58 o
1 3 4 90.00 -20.73 38.12 o
2 3 4 24531.69 23490.87 437.57 o
3 3 4 1288.64 1332.13 97.10 o
4 3 4 599.15 616.61 91.84 o
5 3 4 1996.22 1923.29 196.09 o
6 3 4 1592.07 1581.28 241.48 o
7 3 4 1637.90 1694.69 255.61 o
-9 4 4 724.25 1489.18 384.32 o
-8 4 4 102.24 -12.51 112.69 o
-7 4 4 684.26 826.40 200.03 o
-6 4 4 5500.84 5424.01 479.77 o
-5 4 4 1175.27 1017.81 154.13 o
-4 4 4 1424.81 1363.16 117.23 o
-3 4 4 9874.98 9188.65 257.43 o
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