#------------------------------------------------------------------------------
#$Date: 2016-09-30 04:23:35 +0300 (Fri, 30 Sep 2016) $
#$Revision: 186841 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/79/2107966.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_2107966
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.6366(4)
_cell_length_b                   11.0112(8)
_cell_length_c                   17.8309(14)
_exptl_crystal_F_000             400
_reflns_d_resolution_high        0.7084
_cod_data_source_file            ps5052Z_TMSsup2.hkl
_cod_data_source_block           Z_TMS
_shelx_title                     '   '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            117.34
_shelx_f_squared_multiplier      1.000
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
0 0 2 2421.29 2399.74 18.07 o
0 0 4 270.86 234.87 2.59 o
0 0 6 0.50 0.84 0.92 <
0 0 8 3252.84 3316.42 21.62 o
0 0 10 2885.77 2804.14 26.85 o
0 0 12 714.60 703.71 9.92 o
0 0 14 1139.46 1128.80 13.06 o
0 0 16 0.61 -1.39 3.19 <
0 0 18 702.61 720.18 12.07 o
0 0 20 34.16 30.36 4.83 o
0 0 22 6.00 10.68 4.98 <
0 0 24 155.98 171.61 9.35 o
0 1 1 0.08 0.27 0.17 <
0 1 2 317.24 324.88 1.80 o
0 1 3 176.02 171.35 1.42 o
0 1 4 12533.50 12289.90 60.31 o
0 1 5 836.25 817.62 4.63 o
0 1 6 766.37 751.80 4.47 o
0 1 7 521.68 494.16 3.35 o
0 1 8 575.68 592.65 4.42 o
0 1 9 461.51 476.67 4.48 o
0 1 10 1143.83 1127.11 8.35 o
0 1 11 530.30 546.35 5.05 o
0 1 12 244.72 251.37 3.68 o
0 1 13 47.62 46.84 2.21 o
0 1 14 2078.76 2060.38 15.91 o
0 1 15 97.29 108.73 4.01 o
0 1 16 22.55 20.62 2.45 o
0 1 17 0.14 -2.02 2.23 <
0 1 18 0.97 0.59 2.32 <
0 1 19 121.96 113.08 4.41 o
0 1 20 25.01 19.12 2.89 o
0 1 21 96.25 94.50 4.75 o
0 1 22 878.56 942.28 11.87 o
0 1 23 6.54 15.12 3.85 o
0 1 24 70.15 63.77 4.57 o
0 1 25 8.78 0.57 4.44 <
0 2 0 11625.40 11713.80 81.52 o
0 2 1 920.09 959.73 4.01 o
0 2 2 96.85 79.53 0.92 o
0 2 3 1045.92 1081.10 5.01 o
0 2 4 38.55 36.72 1.05 o
0 2 5 3253.84 3316.74 15.67 o
0 2 6 0.43 -1.12 0.70 <
0 2 7 1837.22 1828.69 9.11 o
0 2 8 336.74 365.47 3.37 o
0 2 9 181.44 195.72 2.81 o
0 2 10 1241.80 1264.20 8.36 o
0 2 11 739.15 724.04 5.81 o
0 2 12 577.65 573.87 5.73 o
0 2 13 138.08 137.87 3.59 o
0 2 14 409.42 429.32 5.51 o
0 2 15 532.60 557.75 6.79 o
0 2 16 3.16 3.92 2.18 <
0 2 17 129.48 130.61 4.54 o
0 2 18 317.46 313.07 5.87 o
0 2 19 74.37 68.48 3.61 o
0 2 20 0.01 -0.80 2.81 <
0 2 21 235.58 229.73 6.72 o
0 2 22 41.54 36.72 3.98 o
0 2 23 1.55 0.42 3.64 <
0 2 24 181.26 188.42 7.93 o
0 3 1 668.95 739.71 3.37 o
0 3 2 1967.73 2007.24 8.19 o
0 3 3 64.87 58.87 0.96 o
0 3 4 1327.49 1347.91 6.36 o
0 3 5 29.68 30.77 1.05 o
0 3 6 79.26 74.46 1.68 o
0 3 7 131.41 112.81 2.39 o
0 3 8 175.59 172.77 2.69 o
0 3 9 346.28 325.90 3.31 o
0 3 10 253.61 236.00 2.84 o
0 3 11 1083.73 1086.98 7.52 o
0 3 12 19.92 19.58 1.55 o
0 3 13 27.01 21.02 1.93 o
0 3 14 354.48 378.35 5.44 o
0 3 15 291.22 299.49 5.17 o
0 3 16 207.10 199.64 5.01 o
0 3 17 35.61 31.96 2.92 o
0 3 18 0.00 -1.06 2.81 <
0 3 19 143.32 146.40 5.33 o
0 3 20 68.17 67.93 4.07 o
0 3 21 257.89 265.13 6.96 o
0 3 22 117.93 129.32 6.49 o
0 3 23 0.29 2.16 4.00 <
0 3 24 23.39 23.14 4.42 o
0 4 0 3165.21 3332.10 21.52 o
0 4 1 21.26 23.89 0.84 o
0 4 2 4491.67 4656.59 19.00 o
0 4 3 22.82 24.26 0.83 o
0 4 4 17.74 20.31 0.86 o
0 4 5 146.52 156.11 1.96 o
0 4 6 114.24 89.78 2.16 o
0 4 7 647.29 608.61 4.68 o
0 4 8 78.11 83.77 2.18 o
0 4 9 156.96 165.46 2.65 o
0 4 10 48.57 35.71 1.60 o
0 4 11 130.50 112.81 2.92 o
0 4 12 1511.43 1445.77 11.14 o
0 4 13 75.07 82.35 3.26 o
0 4 14 27.36 25.02 2.45 o
0 4 15 7.94 10.05 2.53 o
0 4 16 7.24 6.13 2.58 <
0 4 17 161.37 161.01 5.90 o
0 4 18 8.59 6.36 2.94 <
0 4 19 1.73 -0.86 2.82 <
0 4 20 207.13 205.07 6.34 o
0 4 21 56.09 50.69 4.00 o
0 4 22 39.94 38.83 4.27 o
0 4 23 83.26 90.01 6.82 o
0 4 24 174.57 182.32 8.46 o
0 5 1 2503.47 2711.60 12.62 o
0 5 2 1604.76 1599.49 7.90 o
0 5 3 150.04 139.86 1.92 o
0 5 4 144.96 152.75 1.96 o
0 5 5 198.93 217.66 2.32 o
0 5 6 591.80 599.06 4.07 o
0 5 7 198.99 219.28 2.66 o
0 5 8 578.91 494.73 4.21 o
0 5 9 1531.98 1433.83 9.29 o
0 5 10 194.77 175.93 3.08 o
0 5 11 0.91 0.00 1.49 <
0 5 12 8.53 5.21 1.82 <
0 5 13 133.50 135.43 3.88 o
0 5 14 98.57 102.10 3.94 o
0 5 15 167.67 172.49 4.88 o
0 5 16 848.08 835.57 9.62 o
0 5 17 14.90 13.99 2.85 o
0 5 18 28.60 25.53 3.28 o
0 5 19 102.85 93.59 5.73 o
0 5 20 259.95 270.07 7.30 o
0 5 21 26.92 21.67 3.71 o
0 5 22 25.23 19.50 3.69 o
0 5 23 94.04 102.71 6.46 o
0 6 0 63.11 78.04 3.94 o
0 6 1 695.30 643.53 5.27 o
0 6 2 2371.95 2487.69 13.10 o
0 6 3 233.74 246.54 2.62 o
0 6 4 73.18 75.52 1.93 o
0 6 5 2490.53 2451.24 12.70 o
0 6 6 431.90 383.51 3.39 o
0 6 7 15.40 20.91 1.33 o
0 6 8 12.72 12.47 1.35 o
0 6 9 7.31 3.22 1.35 <
0 6 10 146.39 140.50 3.12 o
0 6 11 5.55 5.18 1.70 o
0 6 12 1201.23 1194.43 9.15 o
0 6 13 2168.85 2155.74 15.89 o
0 6 14 13.19 17.99 2.39 o
0 6 15 573.86 588.75 7.30 o
0 6 16 2.50 2.98 2.78 <
0 6 17 0.47 -1.65 2.79 <
0 6 18 26.57 17.91 3.45 o
0 6 19 89.82 77.90 4.85 o
0 6 20 177.28 167.14 6.42 o
0 6 21 25.09 21.79 3.85 o
0 6 22 12.28 8.84 3.79 <
0 6 23 277.25 271.57 9.39 o
0 7 1 1646.65 1568.00 12.16 o
0 7 2 103.61 98.85 2.46 o
0 7 3 484.42 469.15 4.07 o
0 7 4 673.22 701.06 5.51 o
0 7 5 180.77 172.75 2.53 o
0 7 6 20.18 19.80 1.32 o
0 7 7 139.63 143.10 2.61 o
0 7 8 51.49 49.60 1.92 o
0 7 9 3856.28 3757.02 21.58 o
0 7 10 231.03 240.58 3.78 o
0 7 11 104.22 106.75 3.35 o
0 7 12 9.84 9.85 1.98 o
0 7 13 26.02 26.63 2.36 o
0 7 14 3.64 4.63 2.48 <
0 7 15 62.16 62.26 3.35 o
0 7 16 209.29 194.04 5.61 o
0 7 17 435.50 426.64 7.88 o
0 7 18 15.39 10.63 3.84 <
0 7 19 335.69 324.11 8.95 o
0 7 20 89.28 76.65 4.95 o
0 7 21 2.84 -3.69 3.61 <
0 7 22 3.90 -2.82 4.02 <
0 8 0 467.28 473.12 6.83 o
0 8 1 1000.37 979.74 8.09 o
0 8 2 0.29 0.26 1.46 <
0 8 3 147.75 134.72 2.86 o
0 8 4 69.47 85.57 2.63 o
0 8 5 2338.86 2276.98 14.29 o
0 8 6 207.43 193.36 3.39 o
0 8 7 30.68 30.94 1.78 o
0 8 8 0.25 5.44 1.55 o
0 8 9 193.50 199.04 3.72 o
0 8 10 211.84 230.85 4.44 o
0 8 11 94.08 100.02 3.85 o
0 8 12 0.65 4.02 2.15 <
0 8 13 1461.01 1447.93 12.16 o
0 8 14 53.07 57.99 3.51 o
0 8 15 150.01 137.91 5.51 o
0 8 16 14.95 9.52 3.35 <
0 8 17 0.01 -1.35 3.42 <
0 8 18 114.16 123.84 7.26 o
0 8 19 129.62 136.95 7.20 o
0 8 20 30.10 28.15 4.07 o
0 8 21 22.27 10.35 4.10 <
0 9 1 159.91 125.14 3.14 o
0 9 2 193.02 181.86 3.78 o
0 9 3 352.33 365.84 4.67 o
0 9 4 559.11 562.62 5.44 o
0 9 5 177.54 183.76 3.34 o
0 9 6 428.50 417.96 5.07 o
0 9 7 24.13 25.70 2.22 o
0 9 8 29.62 28.70 2.31 o
0 9 9 490.99 475.61 6.30 o
0 9 10 38.79 40.61 2.89 o
0 9 11 142.64 140.25 4.73 o
0 9 12 18.92 19.98 2.62 o
0 9 13 108.07 99.54 4.74 o
0 9 14 137.79 133.06 5.34 o
0 9 15 46.61 45.01 3.92 o
0 9 16 68.58 68.61 4.48 o
0 9 17 119.99 117.38 6.64 o
0 9 18 1.10 -0.69 4.11 <
0 9 19 18.91 17.60 4.27 o
0 9 20 3.53 5.61 4.27 <
0 10 0 280.09 279.73 5.86 o
0 10 1 148.57 157.89 3.58 o
0 10 2 132.78 135.42 3.47 o
0 10 3 8.32 4.57 1.79 <
0 10 4 44.34 49.40 2.68 o
0 10 5 82.08 71.47 3.35 o
0 10 6 2.92 1.78 1.96 <
0 10 7 123.20 124.29 4.18 o
0 10 8 2.78 1.45 2.22 <
0 10 9 3.57 4.04 2.38 <
0 10 10 255.16 265.17 5.61 o
0 10 11 351.85 357.06 6.36 o
0 10 12 212.63 208.62 5.81 o
0 10 13 0.01 -0.59 3.06 <
0 10 14 81.96 76.60 4.54 o
0 10 15 181.76 179.58 6.26 o
0 10 16 1.83 4.48 3.48 <
0 10 17 136.31 134.65 7.15 o
0 10 18 77.07 80.50 6.37 o
0 10 19 57.07 59.11 5.08 o
0 11 1 122.22 121.50 4.11 o
0 11 2 122.38 123.05 4.48 o
0 11 3 336.15 349.60 5.71 o
0 11 4 14.63 13.47 2.29 o
0 11 5 22.56 21.61 2.53 o
0 11 6 11.43 13.47 2.66 o
0 11 7 325.10 319.96 6.36 o
0 11 8 55.91 47.28 3.31 o
0 11 9 146.37 133.39 4.88 o
0 11 10 72.05 66.24 4.00 o
0 11 11 539.08 542.37 8.46 o
0 11 12 0.58 2.68 2.88 <
0 11 13 111.13 106.17 5.03 o
0 11 14 1.50 1.55 3.14 <
0 11 15 92.74 91.40 5.14 o
0 11 16 14.68 18.06 4.35 o
0 11 17 0.06 5.81 4.47 <
0 12 0 80.81 82.85 4.64 o
0 12 1 146.09 153.87 5.00 o
0 12 2 39.83 31.27 2.91 o
0 12 3 60.95 68.92 3.69 o
0 12 4 1.41 4.57 2.49 <
0 12 5 111.04 109.30 5.01 o
0 12 6 28.76 34.58 3.44 o
0 12 7 559.20 576.28 8.94 o
0 12 8 17.75 16.75 3.24 o
0 12 9 10.70 8.71 3.05 <
0 12 10 28.02 36.94 3.67 o
0 12 11 309.62 312.33 6.93 o
0 12 12 16.81 19.17 3.51 o
0 12 13 27.76 30.20 3.97 o
0 12 14 29.05 28.70 4.45 o
0 12 15 215.40 225.21 8.51 o
0 12 16 0.52 -14.92 9.68 <
0 13 1 104.75 101.28 4.93 o
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0 13 3 449.37 463.21 9.39 o
0 13 4 449.61 436.35 9.26 o
0 13 5 89.27 108.07 6.31 o
0 13 6 366.55 364.16 8.46 o
0 13 7 231.47 227.18 7.13 o
0 13 8 35.09 31.33 4.25 o
0 13 9 1.44 1.65 3.72 <
0 13 10 94.82 94.34 5.77 o
0 13 11 120.29 118.88 6.70 o
0 13 12 0.02 6.27 4.78 <
0 13 13 1.85 6.20 4.98 <
0 14 0 657.48 668.77 14.68 o
0 14 1 154.46 171.05 7.09 o
0 14 2 67.39 63.06 4.73 o
0 14 3 0.59 4.65 3.59 <
0 14 4 35.44 32.45 4.70 o
0 14 5 4.25 6.84 4.05 <
0 14 6 1.47 3.14 3.91 <
0 14 7 311.23 322.52 9.65 o
0 14 8 159.65 176.00 8.36 o
0 14 9 19.83 17.91 5.33 o
0 14 10 117.33 136.74 8.56 o
0 15 1 47.46 45.19 5.13 o
0 15 2 3.19 3.24 3.75 <
0 15 3 40.62 43.50 4.77 o
0 15 4 380.91 381.39 10.25 o
0 15 5 40.31 36.77 4.65 o
0 15 6 32.10 27.81 5.10 o
1 0 1 4390.60 4333.40 20.96 o
1 0 2 2841.27 2848.82 12.73 o
1 0 3 171.34 184.35 1.50 o
1 0 4 13443.90 13768.00 62.91 o
1 0 5 0.26 0.67 0.54 <
1 0 6 936.21 971.32 5.14 o
1 0 7 6851.44 6888.61 34.02 o
1 0 8 51.12 63.41 2.22 o
1 0 9 128.22 125.28 2.79 o
1 0 10 0.33 2.09 1.27 <
1 0 11 1359.33 1315.32 9.94 o
1 0 12 66.46 69.28 2.68 o
1 0 13 112.12 112.41 3.44 o
1 0 14 176.96 180.13 4.04 o
1 0 15 230.02 234.86 4.32 o
1 0 16 186.80 180.83 4.84 o
1 0 17 274.08 282.08 5.58 o
1 0 18 60.00 55.63 3.55 o
1 0 19 436.33 445.73 7.42 o
1 0 20 0.28 2.06 2.88 <
1 0 21 79.33 79.52 4.32 o
1 0 22 3.74 2.52 3.92 <
1 0 23 8.67 13.98 4.17 o
1 0 24 26.49 27.65 4.34 o
1 1 0 1435.84 1329.12 6.44 o
1 1 1 167.01 176.39 1.55 o
1 1 -1 166.81 178.04 1.50 o
1 1 2 846.71 819.60 4.15 o
1 1 -2 848.84 822.55 3.87 o
1 1 3 9823.56 9985.19 43.13 o
1 1 -3 9813.92 9941.91 43.39 o
1 1 4 1691.21 1669.83 7.68 o
1 1 -4 1684.81 1655.92 7.88 o
1 1 5 256.14 244.58 1.95 o
1 1 -5 254.34 243.59 1.93 o
1 1 6 287.40 343.82 2.69 o
1 1 -6 289.43 349.03 2.53 o
1 1 7 1019.97 1033.23 5.94 o
1 1 -7 1019.53 1036.08 5.48 o
1 1 8 747.46 765.33 5.64 o
1 1 -8 746.94 769.38 5.40 o
1 1 9 185.13 185.65 2.99 o
1 1 -9 184.90 188.86 3.31 o
1 1 10 134.16 133.85 2.95 o
1 1 -10 134.97 138.53 3.09 o
1 1 11 1835.03 1859.06 13.42 o
1 1 -11 1835.01 1849.14 12.83 o
1 1 12 565.44 520.17 5.57 o
1 1 -12 565.53 513.53 5.31 o
1 1 13 497.82 504.18 5.71 o
1 1 -13 496.94 496.10 5.60 o
1 1 14 334.64 337.99 5.34 o
1 1 -14 333.81 335.67 4.95 o
1 1 15 792.53 810.62 8.41 o
1 1 -15 793.36 808.47 8.23 o
1 1 16 188.49 203.83 5.26 o
1 1 -16 188.57 205.36 4.88 o
1 1 17 10.57 7.73 2.85 <
1 1 -17 10.44 11.47 2.48 o
1 1 18 653.42 669.89 9.35 o
1 1 -18 653.33 669.74 8.56 o
1 1 19 8.69 7.09 2.66 <
1 1 -19 8.72 7.17 2.69 <
1 1 20 72.46 67.23 3.97 o
1 1 -20 72.48 69.82 4.05 o
1 1 21 358.73 366.44 7.66 o
1 1 -21 357.73 385.14 7.76 o
1 1 22 30.03 27.49 4.05 o
1 1 -22 29.92 27.42 4.00 o
1 1 23 107.06 107.74 5.67 o
1 1 -23 107.12 122.58 7.13 o
1 1 24 114.00 110.00 6.19 o
1 1 -24 113.50 123.82 7.90 o
1 2 0 238.30 247.06 1.65 o
1 2 1 3898.41 3972.43 18.67 o
1 2 -1 3899.74 3976.94 17.48 o
1 2 2 1112.27 1183.22 5.30 o
1 2 -2 1107.54 1178.52 6.00 o
1 2 3 1054.83 1087.59 5.17 o
1 2 -3 1055.50 1087.85 5.31 o
1 2 4 542.03 603.63 3.35 o
1 2 -4 541.04 601.15 3.22 o
1 2 5 132.16 134.49 1.65 o
1 2 -5 131.81 133.67 1.55 o
1 2 6 491.16 529.58 3.34 o
1 2 -6 491.23 529.53 3.16 o
1 2 7 827.59 855.14 5.50 o
1 2 -7 827.06 858.18 5.05 o
1 2 8 858.55 834.72 6.03 o
1 2 -8 859.30 837.37 5.74 o
1 2 9 823.65 819.59 6.11 o
1 2 -9 824.76 832.32 6.69 o
1 2 10 260.36 248.02 3.38 o
1 2 -10 259.24 249.25 3.82 o
1 2 11 1323.20 1372.38 10.07 o
1 2 -11 1325.14 1372.87 10.81 o
1 2 12 49.61 47.18 2.19 o
1 2 -12 49.56 50.39 2.39 o
1 2 13 253.43 257.10 4.51 o
1 2 -13 252.10 254.22 4.34 o
1 2 14 166.34 173.05 4.28 o
1 2 -14 166.46 171.63 4.54 o
1 2 15 27.54 30.04 2.55 o
1 2 -15 27.36 26.25 2.45 o
1 2 16 138.88 140.23 5.03 o
1 2 -16 138.98 139.95 4.75 o
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1 2 -17 257.04 260.09 5.34 o
1 2 18 379.76 390.90 7.02 o
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1 3 -2 444.34 460.68 2.49 o
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1 3 6 300.57 297.46 2.95 o
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1 3 8 15.55 12.06 1.25 o
1 3 -8 15.71 13.63 1.26 o
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1 3 10 142.91 130.62 2.91 o
1 3 -10 142.47 137.63 3.74 o
1 3 11 32.31 29.13 1.83 o
1 3 -11 32.08 27.26 2.09 o
1 3 12 279.77 278.43 4.47 o
1 3 -12 281.57 276.28 4.85 o
1 3 13 277.72 278.80 4.71 o
1 3 -13 277.48 272.49 5.13 o
1 3 14 657.66 659.81 7.19 o
1 3 -14 656.09 647.18 7.09 o
1 3 15 444.86 460.58 6.60 o
1 3 -15 445.76 453.23 6.36 o
1 3 16 86.41 80.79 3.69 o
1 3 -16 86.34 87.49 3.85 o
1 3 17 144.92 146.19 5.37 o
1 3 -17 144.14 145.90 5.23 o
1 3 18 167.48 178.16 5.48 o
1 3 -18 166.74 179.11 5.27 o
1 3 19 52.81 50.98 3.72 o
1 3 -19 52.56 52.87 3.52 o
1 3 20 45.73 39.35 3.71 o
1 3 -20 45.59 42.77 3.54 o
1 3 21 112.61 106.22 5.83 o
1 3 -21 112.28 119.71 5.76 o
1 3 22 64.10 60.84 4.74 o
1 3 -22 64.16 71.68 4.68 o
1 3 23 112.29 120.89 6.63 o
1 3 -23 112.17 129.24 7.45 o
1 3 24 34.90 31.76 5.17 o
1 3 -24 34.54 34.22 5.23 o
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1 4 1 868.95 879.24 4.55 o
1 4 -1 869.77 875.23 4.63 o
1 4 2 13.63 12.19 0.82 o
1 4 -2 13.79 11.24 0.87 o
1 4 3 260.70 255.95 2.16 o
1 4 -3 260.01 253.06 2.33 o
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1 4 -4 1876.64 1946.70 9.42 o
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1 4 -5 1682.01 1659.50 9.02 o
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