#------------------------------------------------------------------------------
#$Date: 2017-07-25 13:46:02 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199327 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/67/1546731.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_1546731
_cell_angle_alpha                114.710
_cell_angle_beta                 102.121
_cell_angle_gamma                92.239
_cell_length_a                   6.1921
_cell_length_b                   9.9443
_cell_length_c                   10.3761
_exptl_crystal_F_000             320.00
_reflns_d_resolution_high        0.8410
_cod_data_source_file            bt4051Isup2.hkl
_cod_data_source_block           I
_shelx_title
'                         TEST STRUCTURE G:\ACDATEN\Z\I2T1102'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            120.51
_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
2 0 0 7690.84 8195.34 143.01 o
3 0 0 4196.91 3401.33 70.60 o
4 0 0 494.62 504.11 63.70 o
5 0 0 3117.94 3360.46 82.85 o
6 0 0 43.61 67.60 71.24 o
7 0 0 329.47 292.29 89.63 o
-7 1 0 74.08 7.76 82.23 o
-6 1 0 269.65 258.17 52.74 o
-5 1 0 130.85 81.93 68.55 o
-4 1 0 207.36 195.05 33.41 o
-3 1 0 3600.07 3677.43 59.58 o
-2 1 0 3552.12 3646.41 255.69 o
1 1 0 2873.62 2559.57 173.03 o
3 1 0 972.32 766.35 53.13 o
4 1 0 4479.06 4830.65 73.54 o
5 1 0 964.17 992.26 57.78 o
6 1 0 345.89 386.28 73.64 o
-7 2 0 206.14 226.06 81.91 o
-6 2 0 521.57 532.78 43.79 o
-5 2 0 15.32 8.43 35.77 o
-4 2 0 864.65 871.34 36.92 o
-3 2 0 2615.93 2778.93 82.92 o
-2 2 0 1422.21 1422.33 60.74 o
-1 2 0 4208.78 4998.94 149.22 o
0 2 0 2088.71 1963.72 54.75 o
1 2 0 195.07 96.17 31.55 o
2 2 0 4986.81 3331.16 68.21 o
3 2 0 838.70 902.91 91.51 o
4 2 0 1005.51 1167.22 54.93 o
5 2 0 9.56 32.96 44.21 o
6 2 0 32.60 38.67 47.55 o
-7 3 0 494.19 565.49 92.44 o
-6 3 0 446.56 415.73 39.18 o
-5 3 0 237.72 257.19 37.14 o
-4 3 0 4949.63 5097.37 154.07 o
-3 3 0 369.19 420.84 37.26 o
-2 3 0 9065.83 10273.94 470.24 o
-1 3 0 1066.24 1353.23 135.72 o
0 3 0 2062.12 1750.22 125.69 o
1 3 0 7456.81 5307.07 520.12 o
2 3 0 210.02 161.47 44.08 o
3 3 0 2788.03 2078.39 56.31 o
4 3 0 2.14 -10.45 38.26 o
5 3 0 33.73 36.43 41.50 o
6 3 0 71.64 67.12 55.06 o
-6 4 0 180.41 141.21 43.32 o
-5 4 0 1649.21 1729.86 103.41 o
-4 4 0 1486.86 1504.78 53.28 o
-3 4 0 2026.27 2194.90 262.35 o
-2 4 0 4227.12 4764.09 259.86 o
-1 4 0 56.49 52.63 30.41 o
0 4 0 11488.58 10557.33 1619.10 o
1 4 0 3453.94 2853.67 337.98 o
2 4 0 3997.99 3400.71 171.37 o
3 4 0 707.82 619.35 46.25 o
4 4 0 40.22 51.68 63.93 o
5 4 0 726.64 684.74 67.08 o
6 4 0 43.86 30.35 57.71 o
-6 5 0 78.58 88.89 46.30 o
-5 5 0 552.59 557.61 54.83 o
-4 5 0 67.46 87.48 45.16 o
-3 5 0 522.27 531.44 43.32 o
-2 5 0 3750.56 3643.23 418.70 o
-1 5 0 632.82 640.20 41.99 o
0 5 0 3857.39 3640.24 420.00 o
1 5 0 95.20 69.32 30.15 o
2 5 0 932.78 868.09 41.23 o
3 5 0 600.44 553.64 68.52 o
4 5 0 357.62 326.90 65.18 o
5 5 0 576.32 723.58 121.35 o
-6 6 0 591.52 548.34 51.26 o
-5 6 0 3.13 12.58 41.27 o
-4 6 0 221.46 218.39 42.07 o
-3 6 0 1011.37 1110.81 64.47 o
-2 6 0 11.62 12.68 31.43 o
-1 6 0 1762.01 1939.70 113.35 o
0 6 0 8.08 -7.75 30.06 o
1 6 0 238.99 213.99 43.85 o
2 6 0 731.86 650.65 149.93 o
3 6 0 118.60 123.52 68.08 o
4 6 0 320.11 337.12 72.84 o
5 6 0 1.51 42.56 87.44 o
-6 7 0 273.57 183.34 49.68 o
-5 7 0 6.65 11.66 54.65 o
-4 7 0 925.11 946.12 105.43 o
-3 7 0 206.81 231.65 49.02 o
-2 7 0 3574.12 3603.53 48.00 o
-1 7 0 305.38 344.00 52.67 o
0 7 0 71.15 64.49 37.98 o
1 7 0 759.38 704.46 150.80 o
2 7 0 73.68 79.48 41.08 o
3 7 0 526.14 520.50 51.90 o
4 7 0 0.31 -2.76 74.19 o
-5 8 0 206.40 147.27 44.37 o
-4 8 0 1531.50 1586.85 103.65 o
-3 8 0 124.70 100.68 52.53 o
-2 8 0 1160.86 1069.25 190.53 o
-1 8 0 335.28 365.72 51.51 o
0 8 0 479.47 455.01 43.06 o
1 8 0 1128.32 1264.73 258.83 o
2 8 0 335.24 374.82 53.10 o
3 8 0 311.34 396.87 59.63 o
-4 9 0 38.31 21.42 43.99 o
-3 9 0 200.78 209.35 41.40 o
-2 9 0 313.26 367.37 50.06 o
-1 9 0 77.50 89.26 38.04 o
0 9 0 1365.83 1410.27 351.80 o
1 9 0 31.50 34.08 55.07 o
2 9 0 185.76 189.03 49.33 o
3 9 0 120.49 143.51 67.89 o
-3 10 0 72.76 52.76 50.35 o
-2 10 0 10.12 28.78 41.92 o
-1 10 0 345.44 365.84 59.79 o
0 10 0 22.32 8.72 43.81 o
1 10 0 81.63 66.03 47.59 o
0 -11 1 18.39 -1.91 53.07 o
1 -11 1 124.42 124.56 64.27 o
-2 -10 1 0.23 10.84 47.02 o
-1 -10 1 12.66 24.09 49.41 o
0 -10 1 145.73 155.12 48.82 o
1 -10 1 4.98 -16.91 40.68 o
2 -10 1 2.78 12.60 42.06 o
3 -10 1 4.85 36.30 49.43 o
-3 -9 1 52.17 60.27 69.36 o
-2 -9 1 109.53 109.93 38.02 o
-1 -9 1 360.58 428.64 104.44 o
0 -9 1 217.09 238.02 52.25 o
1 -9 1 68.95 62.59 36.54 o
2 -9 1 186.79 193.88 42.52 o
3 -9 1 59.56 41.89 42.00 o
4 -9 1 51.54 23.96 43.43 o
-4 -8 1 56.79 40.32 63.24 o
-3 -8 1 260.73 294.53 49.22 o
-2 -8 1 60.79 45.46 30.27 o
-1 -8 1 454.54 551.28 98.30 o
0 -8 1 143.82 144.31 40.11 o
1 -8 1 8.99 5.62 35.63 o
2 -8 1 917.64 924.23 67.28 o
3 -8 1 37.93 53.18 36.91 o
4 -8 1 450.28 391.74 44.05 o
5 -8 1 34.43 24.80 47.59 o
-5 -7 1 86.96 52.54 86.55 o
-4 -7 1 20.61 78.37 73.38 o
-3 -7 1 344.16 405.77 52.88 o
-2 -7 1 22.77 22.14 32.45 o
-1 -7 1 71.62 78.55 33.88 o
0 -7 1 1063.99 987.20 212.92 o
1 -7 1 357.45 334.63 58.62 o
2 -7 1 1312.42 1410.50 40.40 o
3 -7 1 4.60 -0.57 35.41 o
4 -7 1 550.42 553.66 70.42 o
5 -7 1 512.38 532.71 84.29 o
6 -7 1 82.56 63.62 45.32 o
-5 -6 1 8.22 1.52 58.67 o
-4 -6 1 215.08 256.72 54.20 o
-3 -6 1 107.58 98.65 48.29 o
-2 -6 1 72.42 77.22 30.87 o
-1 -6 1 384.96 344.18 60.07 o
0 -6 1 15.63 24.27 30.44 o
1 -6 1 2587.11 2838.16 87.71 o
2 -6 1 213.93 205.02 31.94 o
3 -6 1 19.78 49.71 33.91 o
4 -6 1 1016.30 1019.22 69.82 o
5 -6 1 11.42 13.81 37.26 o
6 -6 1 396.69 300.38 62.63 o
-6 -5 1 21.31 22.74 61.93 o
-5 -5 1 370.71 306.29 104.24 o
-4 -5 1 0.25 -0.27 50.92 o
-3 -5 1 256.68 238.09 43.10 o
-2 -5 1 1600.74 1465.16 210.97 o
-1 -5 1 41.24 55.79 33.25 o
0 -5 1 2854.91 2864.96 78.19 o
1 -5 1 25.05 -21.56 31.12 o
2 -5 1 442.36 501.89 57.72 o
3 -5 1 1080.49 1175.02 73.08 o
4 -5 1 0.55 30.33 38.46 o
5 -5 1 398.60 363.91 37.66 o
6 -5 1 21.38 47.55 54.64 o
-6 -4 1 14.19 -9.44 54.36 o
-5 -4 1 239.01 249.87 50.87 o
-4 -4 1 332.12 284.60 63.71 o
-3 -4 1 624.86 483.92 59.15 o
-2 -4 1 3173.11 2338.71 173.02 o
-1 -4 1 876.57 662.58 38.82 o
0 -4 1 4867.06 5276.64 262.20 o
1 -4 1 27.32 39.12 30.40 o
2 -4 1 2549.93 2888.53 63.00 o
3 -4 1 1988.42 2048.77 92.95 o
4 -4 1 1321.22 1392.56 48.27 o
5 -4 1 307.62 332.07 43.14 o
6 -4 1 0.04 -8.48 39.88 o
-6 -3 1 0.35 7.64 46.84 o
-5 -3 1 219.24 193.02 33.13 o
-4 -3 1 105.70 68.61 29.71 o
-3 -3 1 2586.87 2473.08 620.14 o
-2 -3 1 263.51 258.05 59.92 o
-1 -3 1 1942.86 1512.61 46.53 o
0 -3 1 6783.88 6809.94 255.98 o
1 -3 1 17.24 -27.51 43.58 o
2 -3 1 9899.71 11114.42 502.25 o
3 -3 1 303.13 323.17 32.13 o
4 -3 1 1270.83 1300.58 42.35 o
5 -3 1 1251.80 1367.44 55.75 o
6 -3 1 26.65 12.11 45.32 o
7 -3 1 429.51 493.26 68.52 o
-6 -2 1 48.71 56.33 45.84 o
-5 -2 1 21.21 12.93 42.15 o
-4 -2 1 932.34 1123.89 73.87 o
-3 -2 1 15.89 7.19 43.10 o
-2 -2 1 727.52 688.46 178.37 o
-1 -2 1 2381.08 1832.42 83.47 o
0 -2 1 0.51 2.03 32.54 o
1 -2 1 3552.97 3692.54 568.20 o
2 -2 1 4266.62 4666.50 139.08 o
3 -2 1 160.63 143.85 36.57 o
4 -2 1 851.54 868.43 35.38 o
5 -2 1 333.83 374.56 42.50 o
6 -2 1 652.02 762.02 59.39 o
7 -2 1 234.77 246.76 63.54 o
-7 -1 1 29.71 24.66 90.97 o
-6 -1 1 448.12 486.06 53.86 o
-5 -1 1 865.39 508.37 54.53 o
-4 -1 1 1035.09 1116.16 54.70 o
-3 -1 1 665.63 531.90 52.41 o
-2 -1 1 3275.09 3427.39 80.88 o
-1 -1 1 5009.36 3735.53 566.06 o
1 -1 1 613.02 482.63 40.06 o
2 -1 1 759.92 844.73 57.88 o
3 -1 1 1268.12 1381.48 51.80 o
4 -1 1 420.44 431.13 38.18 o
5 -1 1 453.50 484.58 71.80 o
6 -1 1 100.45 138.97 58.69 o
7 -1 1 15.98 -33.80 86.49 o
-7 0 1 283.17 375.50 89.21 o
-6 0 1 0.71 7.51 70.03 o
-5 0 1 1006.87 923.10 54.97 o
-4 0 1 1019.98 1031.00 54.26 o
-3 0 1 63.85 37.39 31.34 o
-2 0 1 9409.08 9682.43 428.26 o
1 0 1 1727.05 1783.99 91.85 o
2 0 1 5350.48 5582.49 89.92 o
3 0 1 4298.52 4676.03 86.25 o
4 0 1 66.23 48.70 45.36 o
5 0 1 694.88 562.97 56.73 o
6 0 1 0.11 -23.70 60.64 o
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-6 1 1 12.43 -17.53 48.53 o
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-3 1 1 1214.94 1228.22 45.32 o
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-1 1 1 4596.36 5637.19 203.20 o
3 1 1 1186.63 1209.16 69.53 o
4 1 1 840.47 551.21 49.08 o
5 1 1 676.50 785.62 77.89 o
6 1 1 21.68 20.67 57.95 o
-7 2 1 15.07 29.53 67.05 o
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-4 2 1 415.66 391.95 39.27 o
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0 2 1 5316.44 4178.77 304.85 o
1 2 1 374.44 327.99 43.95 o
2 2 1 2815.51 1966.96 68.12 o
4 2 1 487.64 491.72 67.78 o
5 2 1 659.03 778.81 74.31 o
6 2 1 87.71 75.34 78.86 o
-7 3 1 128.71 157.89 55.13 o
-6 3 1 728.69 730.89 41.96 o
-5 3 1 18.35 56.68 38.95 o
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-3 3 1 92.24 114.88 32.45 o
-2 3 1 3285.22 3792.53 187.83 o
-1 3 1 3899.46 4597.49 255.85 o
0 3 1 0.62 8.33 30.42 o
1 3 1 6510.71 4696.02 432.49 o
2 3 1 3.21 1.65 40.18 o
3 3 1 274.35 221.45 42.13 o
4 3 1 882.46 842.64 205.56 o
5 3 1 0.39 2.53 40.69 o
6 3 1 198.80 249.94 98.64 o
-7 4 1 239.43 257.28 56.18 o
-6 4 1 528.75 422.36 40.30 o
-5 4 1 977.76 1028.74 43.92 o
-4 4 1 1569.29 1595.63 103.07 o
-3 4 1 3.26 5.26 37.71 o
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-1 4 1 1163.26 1318.12 63.67 o
0 4 1 7753.96 6582.54 915.29 o
1 4 1 2225.31 1781.45 297.89 o
2 4 1 549.64 496.07 45.64 o
3 4 1 2596.67 2088.61 58.37 o
4 4 1 74.20 99.17 69.53 o
5 4 1 542.06 610.51 125.16 o
-6 5 1 14.76 17.52 59.19 o
-5 5 1 280.72 274.03 41.03 o
-4 5 1 825.93 780.73 116.95 o
-3 5 1 197.31 213.92 34.84 o
-2 5 1 3402.82 3452.98 514.03 o
-1 5 1 106.86 105.24 36.62 o
0 5 1 4323.50 4062.05 585.80 o
1 5 1 885.42 735.82 150.99 o
2 5 1 626.07 588.35 48.95 o
3 5 1 1399.62 1188.09 55.31 o
4 5 1 313.03 352.69 65.63 o
5 5 1 344.56 372.93 45.32 o
-6 6 1 92.58 75.79 46.57 o
-5 6 1 175.15 144.09 39.91 o
-4 6 1 15.45 12.46 49.00 o
-3 6 1 2563.53 2757.46 141.56 o
-2 6 1 182.70 207.44 33.13 o
-1 6 1 469.93 435.37 77.72 o
0 6 1 1072.41 1033.88 182.47 o
1 6 1 8.87 -2.77 33.33 o
2 6 1 1386.93 1371.78 56.59 o
3 6 1 47.78 70.60 47.66 o
4 6 1 131.90 162.28 79.27 o
-5 7 1 54.76 52.92 48.36 o
-4 7 1 1792.31 1867.98 43.38 o
-3 7 1 358.38 351.35 42.57 o
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0 7 1 1.95 8.78 33.89 o
1 7 1 1554.38 1517.90 262.94 o
2 7 1 240.64 232.82 73.69 o
3 7 1 141.75 162.62 57.09 o
4 7 1 117.69 134.17 68.31 o
-5 8 1 130.48 99.39 50.53 o
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-3 8 1 18.55 8.83 42.94 o
-2 8 1 934.11 901.53 55.00 o
-1 8 1 967.86 996.48 139.90 o
0 8 1 977.91 940.97 163.12 o
1 8 1 738.74 784.99 157.85 o
2 8 1 75.72 106.23 57.23 o
3 8 1 279.39 423.47 88.20 o
-4 9 1 188.19 190.39 54.02 o
-3 9 1 3.69 -9.89 39.94 o
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0 9 1 495.72 599.34 125.49 o
1 9 1 183.68 189.09 72.28 o
2 9 1 38.26 43.15 68.82 o
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0 10 1 56.97 53.13 47.26 o
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0 -11 2 55.17 44.76 54.56 o
1 -11 2 240.68 230.77 87.93 o
2 -11 2 0.10 17.70 45.85 o
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0 -10 2 164.23 194.68 47.86 o
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3 -10 2 113.65 98.72 44.17 o
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-1 -9 2 590.55 640.19 143.10 o
0 -9 2 203.55 234.71 41.80 o
1 -9 2 0.67 2.14 38.48 o
2 -9 2 841.93 825.72 39.93 o
3 -9 2 82.78 88.37 46.38 o
4 -9 2 312.17 260.60 50.03 o
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-3 -8 2 583.49 681.08 50.10 o
-2 -8 2 20.84 19.95 33.66 o
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0 -8 2 1400.05 1289.83 103.15 o
1 -8 2 816.91 904.18 52.98 o
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3 -8 2 78.68 85.75 40.65 o
4 -8 2 437.75 326.73 53.71 o
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0 -7 2 405.96 408.73 39.98 o
1 -7 2 1586.76 1679.62 37.59 o
2 -7 2 59.52 53.95 45.01 o
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2 -6 2 115.38 110.81 31.23 o
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3 -4 2 41.88 39.32 42.92 o
4 -4 2 428.55 450.85 47.34 o
5 -4 2 48.02 37.11 36.90 o
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-6 -3 2 13.08 23.10 39.57 o
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-4 -3 2 187.87 179.46 32.35 o
-3 -3 2 623.41 624.30 151.32 o
-2 -3 2 233.07 229.17 29.91 o
-1 -3 2 956.70 834.62 62.93 o
0 -3 2 6280.51 7442.29 199.93 o
1 -3 2 404.39 496.35 67.84 o
2 -3 2 2668.24 2728.96 136.61 o
3 -3 2 5.46 49.35 35.07 o
4 -3 2 328.10 332.25 37.42 o
5 -3 2 1086.46 1182.20 41.25 o
6 -3 2 96.11 108.86 48.46 o
-7 -2 2 29.36 30.70 56.95 o
-6 -2 2 33.47 47.43 45.05 o
-5 -2 2 322.02 327.65 38.42 o
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-2 -2 2 3.38 6.49 28.68 o
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1 -2 2 2172.75 2346.15 54.63 o
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-6 -1 2 11.82 14.74 68.86 o
-5 -1 2 203.43 239.23 48.07 o
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-4 -3 11 8.57 71.55 65.97 o
-3 -3 11 265.92 241.36 66.97 o
-2 -3 11 485.43 483.03 80.25 o
-1 -3 11 93.90 74.10 71.96 o
0 -3 11 688.99 678.91 168.13 o
1 -3 11 1.29 12.97 87.69 o
-4 -2 11 0.02 54.76 89.66 o
-3 -2 11 96.30 54.37 65.82 o
-2 -2 11 48.08 32.73 80.73 o
-1 -2 11 359.63 393.87 55.53 o
0 -2 11 95.23 80.09 57.88 o
1 -2 11 4.14 16.64 47.50 o
-4 -1 11 65.83 -5.89 69.77 o
-3 -1 11 41.14 102.86 80.82 o
-2 -1 11 184.56 146.86 60.07 o
-1 -1 11 34.53 28.33 47.98 o
0 -1 11 9.17 5.25 63.04 o
-3 0 11 45.45 54.77 68.04 o
-2 0 11 218.52 144.75 83.14 o
-1 0 11 8.62 1.75 47.12 o
-2 -7 12 469.59 285.58 118.20 o
-1 -7 12 409.45 335.49 56.92 o
-1 -6 12 345.62 325.86 57.43 o
0 -6 12 654.88 711.47 63.37 o
-3 -5 12 4.24 68.97 70.20 o
-1 -5 12 421.14 402.74 116.76 o
0 -5 12 4.71 -3.01 93.39 o
-3 -4 12 70.90 47.02 68.31 o
-2 -4 12 642.39 472.27 71.01 o
-1 -4 12 58.07 36.86 83.93 o
-2 -3 12 860.69 727.22 93.16 o
-1 -3 12 112.49 62.68 91.37 o