#------------------------------------------------------------------------------
#$Date: 2016-06-17 04:46:28 +0300 (Fri, 17 Jun 2016) $
#$Revision: 183623 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/34/1543458.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_1543458
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.2323
_cell_length_b                   12.9269
_cell_length_c                   16.6298
_exptl_crystal_F_000             1032.00
_reflns_d_resolution_high        0.8000
_cod_data_source_file            su4046Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' shelxt_a.res in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            299.78
_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 30418.55 30033.88 203.41 o
4 0 0 16697.58 17147.99 292.71 o
6 0 0 2444.35 2431.63 138.05 o
8 0 0 473.70 549.07 105.45 o
10 0 0 1386.88 1688.37 273.21 o
2 1 0 47773.63 47880.61 235.14 o
3 1 0 192.77 193.51 16.67 o
4 1 0 4045.18 4957.27 412.52 o
5 1 0 5491.71 5485.75 165.69 o
6 1 0 1976.54 1907.77 78.06 o
7 1 0 9758.35 10077.63 210.99 o
8 1 0 1372.69 1409.66 98.61 o
9 1 0 405.25 293.88 81.23 o
10 1 0 14.92 104.54 104.45 o
1 2 0 145.47 189.65 11.84 o
2 2 0 574.44 632.26 25.20 o
3 2 0 108.40 164.24 22.14 o
4 2 0 16.92 63.25 19.49 o
5 2 0 1011.95 1097.12 75.50 o
6 2 0 1355.48 1326.71 67.83 o
7 2 0 3577.63 3400.72 128.39 o
8 2 0 275.03 187.88 58.18 o
9 2 0 82.51 84.76 73.88 o
10 2 0 538.34 481.45 170.83 o
1 3 0 5673.62 5805.41 52.36 o
2 3 0 47685.95 47325.07 186.70 o
3 3 0 3636.65 4136.65 76.59 o
4 3 0 51.32 76.07 19.18 o
5 3 0 1288.28 1311.53 66.09 o
6 3 0 13403.01 13537.67 197.68 o
7 3 0 452.19 386.44 59.42 o
8 3 0 120.37 53.74 58.63 o
9 3 0 16.97 94.69 111.07 o
10 3 0 790.06 704.94 136.34 o
0 4 0 23982.27 24327.48 250.85 o
1 4 0 57363.80 57386.85 268.75 o
2 4 0 3072.50 3063.08 45.79 o
3 4 0 5.62 84.10 25.11 o
4 4 0 4251.36 4066.83 65.01 o
5 4 0 4692.16 4798.47 98.60 o
6 4 0 26.64 12.91 37.20 o
7 4 0 2593.14 2465.70 110.82 o
8 4 0 28.11 97.15 66.12 o
9 4 0 149.95 157.17 99.63 o
1 5 0 11146.96 11695.93 118.16 o
2 5 0 2546.81 2366.27 46.62 o
3 5 0 41.31 85.56 17.52 o
4 5 0 5477.30 5473.10 75.05 o
5 5 0 328.37 401.58 39.19 o
6 5 0 7243.18 7288.50 121.14 o
7 5 0 2691.57 2516.45 112.10 o
8 5 0 4994.10 4846.55 167.42 o
9 5 0 889.97 827.75 103.50 o
0 6 0 67713.73 66737.55 386.49 o
1 6 0 2419.56 2362.22 55.48 o
2 6 0 7181.02 7191.43 87.96 o
3 6 0 4511.00 4386.61 69.28 o
4 6 0 7025.05 6891.54 98.26 o
5 6 0 2189.75 2275.72 86.20 o
6 6 0 756.85 902.06 52.25 o
7 6 0 2877.12 2797.24 118.12 o
8 6 0 87.65 182.99 62.63 o
9 6 0 102.38 201.25 81.67 o
1 7 0 2829.20 2705.63 71.14 o
2 7 0 11811.58 12160.23 151.64 o
3 7 0 1807.17 1797.62 50.75 o
4 7 0 789.27 793.14 37.97 o
5 7 0 4093.79 4181.57 116.04 o
6 7 0 1156.59 1151.09 65.01 o
7 7 0 3149.47 3166.21 105.66 o
8 7 0 91.37 79.85 60.78 o
9 7 0 3.91 -84.07 136.27 o
0 8 0 1308.08 1332.28 86.49 o
1 8 0 2012.49 2058.65 69.43 o
2 8 0 241.47 222.35 25.65 o
3 8 0 2685.97 2869.75 67.00 o
4 8 0 2.65 -14.35 21.73 o
5 8 0 539.84 539.33 50.85 o
6 8 0 963.45 982.10 61.39 o
7 8 0 452.45 213.36 72.86 o
8 8 0 145.68 -34.04 143.02 o
1 9 0 1052.59 921.37 34.65 o
2 9 0 9276.86 9022.85 99.85 o
3 9 0 1399.53 1458.69 48.53 o
4 9 0 608.13 624.82 41.16 o
5 9 0 257.46 277.29 51.01 o
6 9 0 948.49 968.82 96.30 o
7 9 0 3300.17 3358.31 206.87 o
8 9 0 8.14 37.62 133.35 o
0 10 0 21522.84 22149.13 393.59 o
1 10 0 13998.71 13702.44 238.51 o
2 10 0 6970.84 7107.79 106.51 o
3 10 0 159.00 182.78 22.77 o
4 10 0 540.81 546.53 51.26 o
5 10 0 2676.99 2904.35 116.08 o
6 10 0 539.94 717.98 164.08 o
7 10 0 59.79 -119.22 129.64 o
8 10 0 11.57 -145.72 145.72 o
1 11 0 1778.89 1737.72 58.14 o
2 11 0 73.01 66.38 25.18 o
3 11 0 2026.03 1944.58 61.69 o
4 11 0 1693.24 1718.76 138.74 o
5 11 0 2140.34 2289.15 178.35 o
6 11 0 2110.11 2262.59 206.34 o
7 11 0 383.56 129.43 111.01 o
0 12 0 1119.84 1146.83 210.97 o
1 12 0 228.78 231.16 55.04 o
2 12 0 342.51 348.71 62.95 o
3 12 0 485.05 552.69 70.43 o
4 12 0 320.61 271.64 78.29 o
5 12 0 706.91 984.80 131.72 o
6 12 0 108.45 -33.10 194.27 o
1 13 0 1708.53 1813.78 174.87 o
2 13 0 1471.96 1508.64 95.08 o
3 13 0 976.20 1192.89 92.30 o
4 13 0 223.02 228.28 74.86 o
5 13 0 843.81 1131.25 115.52 o
6 13 0 1102.30 857.50 132.13 o
0 14 0 903.85 1167.42 227.70 o
1 14 0 4931.53 4876.71 275.75 o
2 14 0 66.71 -37.28 127.70 o
3 14 0 1247.44 1189.54 148.47 o
4 14 0 336.11 534.61 127.04 o
5 14 0 254.62 134.96 140.92 o
1 15 0 365.66 389.17 116.60 o
2 15 0 187.68 466.45 227.23 o
3 15 0 49.49 -162.65 162.65 o
0 16 0 4251.48 4863.64 420.84 o
1 16 0 691.82 630.02 141.22 o
2 0 1 31829.38 31158.90 188.59 o
3 0 1 2462.11 2627.06 54.93 o
4 0 1 25647.71 24888.72 234.28 o
5 0 1 878.48 966.90 68.25 o
6 0 1 1548.99 1676.05 85.73 o
7 0 1 241.38 273.96 53.35 o
8 0 1 1.36 -3.12 55.68 o
9 0 1 2855.44 2909.34 165.11 o
10 0 1 208.92 304.18 113.80 o
-10 1 1 822.40 668.59 188.35 o
-9 1 1 3666.18 3661.23 182.08 o
-8 1 1 2830.93 2947.77 132.11 o
-7 1 1 94.71 136.31 82.29 o
-6 1 1 2307.39 2473.33 101.64 o
-5 1 1 5498.29 5659.69 148.83 o
-4 1 1 6623.65 6852.35 109.12 o
-3 1 1 8708.86 8957.11 90.65 o
-2 1 1 28863.16 29279.10 159.00 o
-1 1 1 11150.18 11912.42 146.43 o
2 1 1 29923.30 30241.11 191.04 o
3 1 1 9070.98 9177.91 127.46 o
4 1 1 6773.27 6765.94 101.71 o
5 1 1 5798.40 5805.24 156.90 o
6 1 1 2302.01 2316.16 87.94 o
7 1 1 147.29 185.84 51.33 o
8 1 1 3154.20 3189.42 140.67 o
9 1 1 3764.23 3725.76 182.29 o
10 1 1 900.93 956.23 145.14 o
-10 2 1 121.84 -1.23 99.37 o
-9 2 1 1171.94 1229.76 116.31 o
-8 2 1 2308.07 2293.56 117.23 o
-7 2 1 7707.53 7944.62 187.75 o
-6 2 1 3691.68 3916.68 100.66 o
-5 2 1 2899.00 3062.91 94.35 o
-4 2 1 5010.99 5130.94 86.81 o
-3 2 1 25314.44 25625.37 185.80 o
-2 2 1 2056.93 2162.98 40.37 o
-1 2 1 1822.20 1840.39 30.53 o
0 2 1 24338.25 23683.12 215.75 o
1 2 1 2357.05 2436.12 76.07 o
2 2 1 2531.62 2693.47 42.25 o
3 2 1 26127.60 26074.84 149.03 o
4 2 1 4936.23 5028.38 89.13 o
5 2 1 3003.33 3166.10 121.32 o
6 2 1 3622.20 3729.35 106.07 o
7 2 1 7982.94 7811.93 190.45 o
8 2 1 2362.02 2401.90 139.40 o
9 2 1 1048.45 1071.54 121.60 o
10 2 1 161.64 230.42 112.80 o
-10 3 1 626.48 787.79 189.30 o
-9 3 1 1383.86 1456.92 120.20 o
-8 3 1 1027.59 1016.15 87.08 o
-7 3 1 1818.00 2040.02 104.38 o
-6 3 1 1714.77 1820.84 67.12 o
-5 3 1 15170.11 15241.65 207.04 o
-4 3 1 2650.80 2624.49 58.72 o
-3 3 1 2416.57 2316.43 43.53 o
-2 3 1 4302.88 4180.31 53.92 o
-1 3 1 666.16 689.10 31.33 o
0 3 1 37559.38 36879.88 329.06 o
1 3 1 700.39 732.54 27.83 o
2 3 1 4693.32 4598.31 48.09 o
3 3 1 1692.28 1660.69 39.74 o
4 3 1 2303.92 2302.21 54.42 o
5 3 1 15148.11 15090.55 260.47 o
6 3 1 1606.98 1622.80 81.62 o
7 3 1 1802.32 1845.49 97.07 o
8 3 1 987.40 948.28 88.08 o
9 3 1 1534.86 1658.36 130.12 o
10 3 1 514.65 443.00 124.31 o
-9 4 1 121.77 154.12 65.97 o
-8 4 1 1318.31 1283.81 94.61 o
-7 4 1 2349.20 2320.68 110.07 o
-6 4 1 2998.25 3044.15 81.99 o
-5 4 1 2838.77 3037.12 80.59 o
-4 4 1 5873.85 5738.92 81.17 o
-3 4 1 21116.33 21550.06 146.98 o
-2 4 1 3169.62 3047.30 47.30 o
-1 4 1 8622.21 8921.70 128.61 o
0 4 1 3006.61 3177.15 44.06 o
1 4 1 8302.71 8327.90 84.80 o
2 4 1 3171.13 3008.42 40.57 o
3 4 1 19635.07 20369.31 122.69 o
4 4 1 5860.96 5902.30 76.33 o
5 4 1 3032.27 3225.80 80.69 o
6 4 1 3226.14 3258.33 100.17 o
7 4 1 2458.00 2491.88 111.25 o
8 4 1 1161.06 1205.72 91.20 o
9 4 1 146.28 193.58 80.38 o
-9 5 1 806.29 773.93 101.48 o
-8 5 1 2187.83 2301.19 119.22 o
-7 5 1 87.33 196.49 47.32 o
-6 5 1 34.94 82.36 29.98 o
-5 5 1 249.30 241.64 31.34 o
-4 5 1 7943.90 8073.38 104.88 o
-3 5 1 20399.43 20745.80 146.09 o
-2 5 1 17732.15 17849.64 121.17 o
-1 5 1 17027.30 17602.14 173.38 o
0 5 1 4350.78 4059.95 69.43 o
1 5 1 16619.45 17084.45 131.10 o
2 5 1 18450.21 18722.86 119.31 o
3 5 1 20432.44 20852.76 146.53 o
4 5 1 7813.05 7797.34 88.12 o
5 5 1 333.71 364.59 54.48 o
6 5 1 35.04 3.06 34.29 o
7 5 1 123.24 82.72 45.99 o
8 5 1 2011.37 2057.56 113.51 o
9 5 1 914.98 1109.55 113.07 o
-9 6 1 235.42 319.57 81.46 o
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-5 6 1 7.00 19.51 54.47 o
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1 6 1 10771.43 11112.45 123.90 o
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3 6 1 2178.00 2294.53 54.51 o
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3 7 1 252.55 281.68 38.60 o
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5 7 1 6030.44 5950.24 132.02 o
6 7 1 3736.82 3600.08 99.54 o
7 7 1 322.49 251.94 53.67 o
8 7 1 702.71 743.85 90.20 o
9 7 1 935.66 1072.96 184.29 o
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-6 8 1 1713.83 1714.04 79.04 o
-5 8 1 875.00 832.43 62.83 o
-4 8 1 871.11 865.92 42.02 o
-3 8 1 6410.43 6401.24 133.66 o
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-1 8 1 157.06 148.19 12.60 o
0 8 1 4864.24 5026.37 119.33 o
1 8 1 180.84 185.34 24.44 o
2 8 1 3127.68 3026.47 67.97 o
3 8 1 6445.69 6419.61 142.97 o
4 8 1 1003.79 1005.80 44.59 o
5 8 1 879.70 887.99 83.66 o
6 8 1 1760.22 1846.30 88.49 o
7 8 1 2519.49 2419.13 117.38 o
8 8 1 626.86 562.30 111.05 o
-8 9 1 240.35 184.87 132.83 o
-7 9 1 527.70 649.87 115.45 o
-6 9 1 1021.78 977.58 77.74 o
-5 9 1 1535.52 1658.02 80.99 o
-4 9 1 1480.40 1505.44 59.57 o
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-1 9 1 179.20 150.22 10.37 o
0 9 1 4738.62 4918.00 114.45 o
1 9 1 238.01 198.89 25.62 o
2 9 1 13550.49 13295.89 137.71 o
3 9 1 2546.65 2653.38 67.88 o
4 9 1 1424.45 1516.61 74.44 o
5 9 1 1712.79 1891.49 101.96 o
6 9 1 1017.08 995.50 99.04 o
7 9 1 457.72 462.70 142.31 o
8 9 1 188.94 63.12 143.63 o
-8 10 1 97.68 -100.23 150.31 o
-7 10 1 151.24 282.61 150.22 o
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-1 10 1 1585.54 1640.54 80.84 o
0 10 1 3956.78 4036.68 75.53 o
1 10 1 1502.15 1482.65 52.68 o
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6 10 1 764.15 635.72 134.80 o
7 10 1 134.97 -18.58 134.49 o
8 10 1 96.09 101.26 123.90 o
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0 11 1 129.69 218.16 24.87 o
1 11 1 2266.07 2260.24 60.06 o
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4 11 1 2345.39 2534.19 131.18 o
5 11 1 350.78 342.05 87.26 o
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6 1 2 13005.22 13306.64 195.90 o
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8 1 2 500.38 525.75 68.57 o
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-5 2 2 4522.89 4617.25 114.55 o
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-1 2 2 68.33 138.71 15.38 o
0 2 2 1754.62 1798.00 31.77 o
1 2 2 95.24 182.90 40.89 o
2 2 2 16514.94 16766.57 169.95 o
3 2 2 3355.01 3420.07 65.41 o
4 2 2 16572.46 16631.57 182.48 o
5 2 2 4942.60 4929.97 178.46 o
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8 2 2 8706.96 9115.65 250.73 o
9 2 2 907.95 986.72 162.84 o
10 2 2 402.08 486.15 126.08 o
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