#------------------------------------------------------------------------------
#$Date: 2016-04-13 14:52:44 +0300 (Wed, 13 Apr 2016) $
#$Revision: 182043 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/30/1543082.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_1543082
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.4311
_cell_length_b                   13.6861
_cell_length_c                   27.3402
_exptl_crystal_F_000             1168.00
_reflns_d_resolution_high        0.8408
_cod_data_source_file            pj4001Isup2.hkl
_cod_data_source_block           I
_shelx_title
' lgval in P2(1)2(1)2(1) LAST... corr: [E] MuxR=.15'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            303.98
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_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 29628.24 27566.91 795.95 o
4 0 0 38274.79 34440.20 946.85 o
6 0 0 3315.67 3315.79 95.52 o
1 1 0 46048.45 44289.75 351.29 o
2 1 0 1069.67 1094.16 21.43 o
3 1 0 17813.30 16686.90 233.57 o
4 1 0 214.42 278.70 27.76 o
5 1 0 4779.30 4497.46 78.03 o
6 1 0 191.93 197.77 50.76 o
0 2 0 1106.82 1360.70 32.70 o
1 2 0 25059.61 25466.43 205.79 o
2 2 0 467.43 420.10 86.03 o
3 2 0 734.58 846.21 69.38 o
4 2 0 398.60 378.08 62.33 o
5 2 0 197.43 130.09 39.65 o
6 2 0 8.84 19.08 65.12 o
1 3 0 465.14 526.62 30.39 o
2 3 0 307.33 282.93 39.77 o
3 3 0 7589.16 7870.54 268.24 o
4 3 0 76.28 38.11 72.49 o
5 3 0 2156.23 2262.86 278.95 o
6 3 0 89.16 34.59 79.11 o
0 4 0 73627.12 75762.23 2315.09 o
1 4 0 623.27 621.82 26.63 o
2 4 0 68146.66 68037.65 602.10 o
3 4 0 1112.26 941.78 97.31 o
4 4 0 16859.29 16209.37 401.36 o
5 4 0 464.47 411.32 66.18 o
6 4 0 3508.35 3866.14 238.33 o
1 5 0 86435.37 84950.72 1001.33 o
2 5 0 5.98 22.09 19.67 o
3 5 0 23729.68 23474.90 1835.60 o
4 5 0 0.65 -0.43 58.10 o
5 5 0 8058.01 7690.69 708.23 o
6 5 0 5.23 76.36 117.47 o
0 6 0 7490.71 7678.48 694.69 o
1 6 0 1113.88 1166.81 26.34 o
2 6 0 9212.77 9551.26 1175.59 o
3 6 0 13.39 81.26 27.70 o
4 6 0 1694.73 1478.42 241.72 o
5 6 0 330.91 174.58 56.64 o
6 6 0 854.01 862.62 317.59 o
1 7 0 166.82 291.82 31.29 o
2 7 0 506.46 643.92 39.77 o
3 7 0 346.63 502.53 94.49 o
4 7 0 76.67 90.92 33.44 o
5 7 0 540.33 600.63 150.05 o
0 8 0 19343.13 19369.21 584.41 o
1 8 0 1225.59 1341.71 30.38 o
2 8 0 3998.70 4682.63 405.59 o
3 8 0 652.81 598.28 37.87 o
4 8 0 6670.49 6481.25 215.77 o
5 8 0 67.37 32.72 78.97 o
1 9 0 20878.25 21480.98 441.94 o
2 9 0 233.05 288.05 42.87 o
3 9 0 15538.71 15499.77 903.41 o
4 9 0 251.36 226.93 49.64 o
5 9 0 4513.68 4319.06 590.90 o
0 10 0 12552.99 12568.37 224.96 o
1 10 0 560.67 646.87 29.61 o
2 10 0 8682.39 9373.31 750.82 o
3 10 0 128.89 152.96 34.82 o
4 10 0 4940.40 4647.16 402.77 o
5 10 0 7.37 110.62 65.35 o
1 11 0 107.27 245.96 31.51 o
2 11 0 51.56 94.58 33.69 o
3 11 0 41.52 89.99 34.99 o
4 11 0 152.24 132.85 56.64 o
0 12 0 1878.44 2137.46 220.00 o
1 12 0 3.35 23.99 26.43 o
2 12 0 639.66 852.10 146.95 o
3 12 0 5.72 52.46 49.34 o
4 12 0 691.53 672.48 84.33 o
1 13 0 4696.64 4850.80 79.77 o
2 13 0 96.82 140.40 58.38 o
3 13 0 2533.26 2690.15 87.15 o
0 14 0 3466.02 3729.72 86.46 o
1 14 0 145.98 127.34 66.38 o
2 14 0 5136.08 5300.41 324.92 o
3 14 0 26.66 -56.83 56.83 o
1 15 0 695.50 617.51 79.20 o
2 15 0 4.59 -82.92 82.92 o
0 16 0 28.93 103.97 99.28 o
1 16 0 31.01 136.10 49.47 o
1 0 1 5262.21 5003.65 66.46 o
2 0 1 236.52 326.79 34.12 o
3 0 1 2478.24 2526.63 118.96 o
4 0 1 356.09 408.63 25.93 o
5 0 1 13.23 47.55 25.23 o
6 0 1 4.77 85.58 51.54 o
-6 1 1 194.50 192.79 43.10 o
-5 1 1 3711.36 3505.63 55.90 o
-4 1 1 1085.09 1000.95 29.95 o
-3 1 1 21050.86 21315.57 299.94 o
-2 1 1 812.36 854.97 48.61 o
-1 1 1 23696.75 23729.84 556.72 o
0 1 1 86.61 60.85 1.33 o
1 1 1 26517.38 27982.93 841.05 o
2 1 1 1410.97 1506.75 107.48 o
3 1 1 21040.79 20994.76 586.56 o
4 1 1 1261.23 1070.72 74.27 o
5 1 1 4011.22 3644.30 112.66 o
6 1 1 211.45 179.45 43.38 o
-6 2 1 4054.59 3648.06 103.91 o
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-3 2 1 1872.50 2000.66 202.51 o
-2 2 1 49649.37 48767.84 2129.21 o
-1 2 1 3631.59 3266.34 72.12 o
0 2 1 67427.78 62867.13 606.18 o
1 2 1 4415.61 4095.09 120.39 o
2 2 1 48876.18 47763.80 522.56 o
3 2 1 1642.32 1754.40 272.74 o
4 2 1 21773.92 20338.81 1893.42 o
5 2 1 338.61 371.32 83.21 o
6 2 1 4190.02 3946.60 144.41 o
-6 3 1 154.59 130.66 83.21 o
-5 3 1 8358.54 8634.08 700.90 o
-4 3 1 678.91 623.51 132.00 o
-3 3 1 22261.92 21418.62 2268.54 o
-2 3 1 1208.29 1029.12 48.51 o
-1 3 1 30044.35 29987.34 499.03 o
0 3 1 229.08 399.59 11.24 o
1 3 1 30814.30 30691.08 438.80 o
2 3 1 1485.27 1371.23 89.97 o
3 3 1 20361.63 19821.00 869.00 o
4 3 1 580.00 487.46 61.62 o
5 3 1 8063.66 7812.85 694.98 o
6 3 1 143.21 173.36 162.18 o
-6 4 1 922.90 909.47 161.05 o
-5 4 1 256.97 303.29 92.23 o
-4 4 1 2565.88 2613.18 799.90 o
-3 4 1 183.26 251.55 75.03 o
-2 4 1 10633.93 12316.54 665.92 o
-1 4 1 2661.03 2583.08 49.19 o
0 4 1 1284.42 1353.56 47.47 o
1 4 1 2131.09 2062.79 50.89 o
2 4 1 10606.76 12275.67 1471.18 o
3 4 1 352.60 395.37 51.62 o
4 4 1 2618.28 2706.78 283.18 o
5 4 1 273.21 338.18 62.78 o
6 4 1 875.73 1269.99 324.64 o
-6 5 1 127.02 76.85 107.68 o
-5 5 1 656.54 605.00 72.77 o
-4 5 1 345.72 347.39 36.70 o
-3 5 1 2687.28 2622.17 218.87 o
-2 5 1 315.42 385.61 24.13 o
-1 5 1 14093.34 14615.45 356.85 o
0 5 1 12.54 28.52 9.79 o
1 5 1 13200.31 14275.17 216.65 o
2 5 1 473.33 551.41 26.51 o
3 5 1 2833.16 2778.00 70.38 o
4 5 1 491.86 392.20 37.27 o
5 5 1 553.83 658.70 173.46 o
6 5 1 134.82 210.06 110.28 o
-6 6 1 2203.94 2009.31 155.69 o
-5 6 1 199.60 169.73 58.49 o
-4 6 1 6931.29 6424.16 175.72 o
-3 6 1 285.15 303.89 33.56 o
-2 6 1 31110.25 32052.82 848.41 o
-1 6 1 1773.10 1762.44 48.71 o
0 6 1 47486.34 49982.42 347.69 o
1 6 1 1918.80 1995.24 61.56 o
2 6 1 31933.80 33204.79 838.82 o
3 6 1 412.20 387.85 32.31 o
4 6 1 7304.55 6758.22 143.94 o
5 6 1 301.35 273.55 58.21 o
6 6 1 2205.59 2454.22 108.97 o
-5 7 1 4401.64 3988.62 455.51 o
-4 7 1 109.35 132.56 54.15 o
-3 7 1 15887.01 15392.53 551.13 o
-2 7 1 2073.55 1914.92 67.13 o
-1 7 1 27976.03 27357.15 317.36 o
0 7 1 1837.77 2079.43 42.18 o
1 7 1 27147.72 26716.86 357.06 o
2 7 1 2391.31 2268.57 55.19 o
3 7 1 15583.94 15353.24 1081.67 o
4 7 1 124.39 128.86 35.54 o
5 7 1 4283.70 3911.54 437.18 o
-5 8 1 90.95 163.20 58.81 o
-4 8 1 6117.92 5918.54 1045.28 o
-3 8 1 165.65 185.86 72.49 o
-2 8 1 6711.46 6838.20 272.46 o
-1 8 1 537.82 584.21 41.53 o
0 8 1 26435.76 26484.91 279.68 o
1 8 1 515.01 508.47 24.72 o
2 8 1 6482.42 6694.32 200.54 o
3 8 1 204.02 238.36 33.44 o
4 8 1 6156.46 5397.18 753.08 o
5 8 1 79.88 72.90 57.21 o
-5 9 1 53.21 127.85 62.71 o
-4 9 1 24.36 25.68 33.85 o
-3 9 1 377.60 474.99 64.31 o
-2 9 1 109.56 106.86 28.90 o
-1 9 1 534.51 669.01 30.59 o
0 9 1 161.17 183.20 19.35 o
1 9 1 368.00 402.00 29.96 o
2 9 1 147.92 193.23 31.11 o
3 9 1 501.71 555.35 40.88 o
4 9 1 33.03 66.20 33.10 o
5 9 1 35.02 116.30 62.62 o
-5 10 1 132.82 226.00 139.05 o
-4 10 1 2022.60 2157.28 78.15 o
-3 10 1 117.39 155.65 58.67 o
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-1 10 1 26.11 10.41 24.82 o
0 10 1 9965.46 10320.67 305.55 o
1 10 1 57.20 107.32 24.73 o
2 10 1 5659.77 6182.72 398.82 o
3 10 1 33.41 61.98 33.30 o
4 10 1 2073.51 2114.09 158.80 o
5 10 1 186.22 220.64 65.99 o
-4 11 1 172.53 338.68 93.08 o
-3 11 1 5294.83 5205.47 98.49 o
-2 11 1 774.15 763.74 47.67 o
-1 11 1 12175.19 12962.65 155.51 o
0 11 1 374.16 340.90 24.54 o
1 11 1 13554.82 14207.35 216.50 o
2 11 1 820.64 900.99 42.47 o
3 11 1 4765.59 4982.40 257.80 o
4 11 1 235.78 231.85 56.84 o
-4 12 1 2548.68 2576.17 432.95 o
-3 12 1 185.06 179.12 84.05 o
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-1 12 1 493.40 428.62 31.16 o
0 12 1 9360.08 8956.77 112.61 o
1 12 1 603.59 569.83 31.64 o
2 12 1 5877.51 5966.52 190.10 o
3 12 1 103.48 173.67 51.85 o
4 12 1 2567.08 2295.59 88.94 o
-3 13 1 490.50 627.57 78.69 o
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-1 13 1 1364.02 1519.27 149.88 o
0 13 1 2.71 -14.98 22.46 o
1 13 1 1486.14 1586.39 140.24 o
2 13 1 309.81 285.75 54.23 o
3 13 1 525.95 561.09 161.62 o
-3 14 1 7.08 26.13 71.08 o
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1 14 1 55.57 10.68 41.79 o
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3 14 1 1.69 76.64 58.44 o
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3 2 2 582.70 630.67 41.74 o
4 2 2 454.48 502.62 51.33 o
5 2 2 27.48 28.21 47.38 o
6 2 2 32.37 19.18 88.56 o
-6 3 2 42.25 -86.87 86.87 o
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0 3 2 324.85 167.47 12.13 o
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2 3 2 278.65 290.51 27.64 o
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4 3 2 2172.06 2159.39 116.21 o
5 3 2 1351.95 1274.31 66.56 o
6 3 2 75.12 31.03 98.15 o
-6 4 2 3145.00 3631.14 186.72 o
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-6 5 2 475.78 349.18 138.21 o
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0 5 2 6208.12 6505.34 236.92 o
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2 5 2 3316.56 3413.96 120.15 o
3 5 2 19385.55 19580.62 423.08 o
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1 1 3 6518.11 7107.28 203.86 o
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