#------------------------------------------------------------------------------
#$Date: 2016-12-02 04:17:13 +0200 (Fri, 02 Dec 2016) $
#$Revision: 188823 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/06/2020683.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_2020683
_cell_angle_alpha                90.000
_cell_angle_beta                 108.985
_cell_angle_gamma                90.000
_cell_length_a                   9.6931
_cell_length_b                   15.6994
_cell_length_c                   14.6143
_exptl_crystal_F_000             1064.00
_reflns_d_resolution_high        0.8108
_cod_data_source_file            wm5334Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' 1 in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            406.21
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 29199.45 28868.33 338.34 o
3 0 0 5109.30 5251.43 78.83 o
4 0 0 11638.97 12428.24 207.84 o
5 0 0 17240.75 16368.63 300.00 o
6 0 0 12022.49 13062.10 246.66 o
7 0 0 4139.06 4230.23 343.11 o
8 0 0 986.88 852.37 109.23 o
9 0 0 96.38 23.94 97.13 o
10 0 0 1224.46 1372.40 121.70 o
11 0 0 291.50 248.10 157.55 o
2 1 0 39469.04 37962.92 332.29 o
3 1 0 33805.15 33309.00 296.35 o
4 1 0 7454.01 7292.45 88.90 o
5 1 0 1739.19 1829.84 77.34 o
6 1 0 1561.99 1650.27 69.03 o
7 1 0 1831.50 2073.16 85.30 o
8 1 0 3069.36 3323.13 102.60 o
9 1 0 899.66 913.47 72.06 o
10 1 0 5.15 22.37 57.51 o
11 1 0 182.43 142.03 86.68 o
1 2 0 4538.36 3685.36 132.78 o
2 2 0 624.25 773.27 59.11 o
3 2 0 14.68 9.72 23.49 o
4 2 0 2282.01 2531.92 51.90 o
5 2 0 226.16 190.90 30.84 o
6 2 0 13.25 3.99 43.25 o
7 2 0 1553.43 1585.50 66.66 o
8 2 0 63.78 40.99 70.05 o
9 2 0 145.49 180.41 72.10 o
10 2 0 10.55 23.43 82.00 o
11 2 0 15.74 85.68 75.19 o
1 3 0 9286.30 9104.96 96.20 o
2 3 0 26745.37 25479.12 262.70 o
3 3 0 3206.68 3204.25 50.18 o
4 3 0 2670.49 2391.06 45.75 o
5 3 0 505.82 575.16 37.15 o
6 3 0 203.03 303.75 56.31 o
7 3 0 437.98 558.22 71.23 o
8 3 0 302.66 287.69 63.27 o
9 3 0 1150.19 1224.69 84.03 o
10 3 0 41.06 25.87 82.52 o
11 3 0 67.10 -28.01 91.15 o
0 4 0 12993.02 11324.04 193.52 o
1 4 0 15431.24 15528.67 171.85 o
2 4 0 4020.18 3776.26 105.83 o
3 4 0 1281.42 1583.84 56.43 o
4 4 0 9348.79 9805.51 91.72 o
5 4 0 2787.22 2736.64 49.42 o
6 4 0 2633.83 2664.74 101.62 o
7 4 0 2159.23 2457.28 175.20 o
8 4 0 65.56 51.74 63.02 o
9 4 0 91.21 103.13 76.03 o
10 4 0 379.39 461.95 86.73 o
11 4 0 116.31 144.75 116.58 o
1 5 0 1534.22 1415.86 44.00 o
2 5 0 9900.16 10813.09 119.99 o
3 5 0 5504.37 4778.28 65.84 o
4 5 0 2137.78 2390.25 62.54 o
5 5 0 65.16 70.56 33.36 o
6 5 0 1848.29 1773.12 70.59 o
7 5 0 813.89 725.27 60.78 o
8 5 0 280.65 330.66 63.50 o
9 5 0 72.44 48.79 73.59 o
10 5 0 7.46 21.84 102.78 o
0 6 0 556.68 651.27 60.04 o
1 6 0 74.60 64.20 30.43 o
2 6 0 2281.27 2228.96 47.77 o
3 6 0 339.07 372.33 32.32 o
4 6 0 2584.43 2603.37 95.99 o
5 6 0 649.80 634.97 33.85 o
6 6 0 159.27 189.70 32.72 o
7 6 0 333.04 298.66 59.57 o
8 6 0 1811.51 1866.10 155.18 o
9 6 0 163.81 155.37 76.46 o
10 6 0 262.15 290.82 86.51 o
1 7 0 160.33 153.83 35.76 o
2 7 0 8.48 48.43 39.36 o
3 7 0 349.93 295.74 32.42 o
4 7 0 629.26 753.68 62.11 o
5 7 0 234.14 166.17 32.20 o
6 7 0 57.49 50.41 32.84 o
7 7 0 0.96 8.88 58.42 o
8 7 0 162.34 95.86 65.07 o
9 7 0 38.87 88.71 70.16 o
10 7 0 76.24 101.78 78.48 o
0 8 0 46.73 7.51 64.55 o
1 8 0 2434.56 2676.03 68.63 o
2 8 0 418.38 454.49 38.15 o
3 8 0 231.80 295.43 30.77 o
4 8 0 250.11 191.78 51.61 o
5 8 0 19.75 58.12 28.30 o
6 8 0 102.72 92.50 33.15 o
7 8 0 21.32 -6.93 47.72 o
8 8 0 118.14 65.02 52.39 o
9 8 0 5.53 115.21 81.01 o
10 8 0 8.44 113.98 222.08 o
1 9 0 187.40 159.47 49.97 o
2 9 0 68.06 35.34 46.11 o
3 9 0 338.72 322.33 47.55 o
4 9 0 743.53 685.60 69.86 o
5 9 0 835.69 768.22 74.62 o
6 9 0 908.64 1018.52 70.99 o
7 9 0 23.00 25.34 43.86 o
8 9 0 23.31 51.38 46.47 o
9 9 0 1.16 252.61 196.50 o
10 9 0 83.17 538.16 259.68 o
0 10 0 724.63 623.15 87.80 o
1 10 0 525.19 569.48 57.74 o
2 10 0 173.10 159.96 47.99 o
3 10 0 16.90 20.33 39.06 o
4 10 0 352.08 285.08 46.00 o
5 10 0 1543.06 1462.25 294.34 o
6 10 0 213.83 202.23 60.72 o
7 10 0 51.06 44.59 94.00 o
8 10 0 3.24 -50.66 149.40 o
9 10 0 19.56 140.89 180.37 o
1 11 0 1690.76 1815.15 121.26 o
2 11 0 21.62 57.98 57.92 o
3 11 0 3.49 28.91 59.76 o
4 11 0 29.48 30.17 33.42 o
5 11 0 91.83 92.16 160.80 o
6 11 0 16.78 -25.26 41.20 o
7 11 0 26.95 -150.60 117.14 o
8 11 0 35.93 161.20 221.49 o
9 11 0 2.20 466.96 229.30 o
0 12 0 2066.38 1813.26 135.18 o
1 12 0 664.70 806.86 81.58 o
2 12 0 2762.63 2945.90 111.47 o
3 12 0 306.11 307.29 65.27 o
4 12 0 106.14 98.62 51.05 o
5 12 0 976.68 1156.22 270.25 o
6 12 0 545.48 733.14 269.08 o
7 12 0 107.51 437.21 316.67 o
8 12 0 1.88 -18.00 395.39 o
1 13 0 945.92 982.12 106.63 o
2 13 0 1270.59 1424.96 84.74 o
3 13 0 2909.64 2998.68 257.57 o
4 13 0 1135.74 1175.12 95.64 o
5 13 0 79.29 -220.90 240.88 o
6 13 0 0.57 -41.31 127.85 o
7 13 0 43.85 355.13 137.45 o
8 13 0 186.93 459.71 192.16 o
0 14 0 23.11 -52.88 130.43 o
1 14 0 170.42 97.87 67.30 o
2 14 0 113.38 114.58 65.56 o
3 14 0 1.06 77.70 62.20 o
4 14 0 186.12 137.25 42.02 o
5 14 0 305.43 484.11 265.55 o
6 14 0 174.40 179.77 113.80 o
7 14 0 15.39 -197.65 342.52 o
1 15 0 16.57 -35.22 80.68 o
2 15 0 0.54 -0.97 94.78 o
3 15 0 300.18 342.89 61.50 o
4 15 0 297.32 335.46 365.43 o
5 15 0 17.59 -120.30 80.20 o
6 15 0 78.03 384.23 305.51 o
7 15 0 29.50 482.93 203.28 o
0 16 0 97.72 65.80 182.13 o
1 16 0 369.52 381.72 101.00 o
2 16 0 149.76 246.72 69.48 o
3 16 0 19.59 -15.07 68.97 o
4 16 0 430.70 514.53 248.52 o
5 16 0 221.94 225.69 81.13 o
6 16 0 157.86 291.41 325.48 o
1 17 0 312.35 234.58 99.80 o
2 17 0 155.34 293.73 129.57 o
3 17 0 120.50 240.98 64.24 o
4 17 0 109.17 273.30 213.27 o
5 17 0 12.33 135.13 306.68 o
0 18 0 0.75 102.93 132.22 o
1 18 0 4.53 65.77 81.13 o
2 18 0 4.96 -61.14 79.42 o
3 18 0 74.42 234.06 306.09 o
4 18 0 10.82 -132.71 91.22 o
1 19 0 16.42 78.12 126.84 o
2 19 0 77.33 242.40 125.10 o
-11 1 1 33.80 29.86 75.95 o
-10 1 1 19.61 58.48 84.15 o
-9 1 1 120.36 111.68 59.94 o
-8 1 1 3.15 4.12 67.64 o
-7 1 1 344.01 335.08 58.30 o
-6 1 1 1046.31 1194.53 66.34 o
-5 1 1 356.56 234.83 33.28 o
-4 1 1 1361.38 1389.52 45.27 o
-3 1 1 327.55 368.83 24.88 o
-2 1 1 80.36 63.44 19.25 o
1 1 1 2162.47 1904.63 41.54 o
2 1 1 4474.15 4684.16 69.15 o
3 1 1 10.85 33.57 24.95 o
4 1 1 3754.13 3849.22 55.68 o
5 1 1 7045.00 6638.11 87.95 o
6 1 1 5922.13 6040.21 98.45 o
7 1 1 40.17 73.61 53.37 o
8 1 1 176.19 163.63 56.61 o
9 1 1 96.25 136.86 60.18 o
10 1 1 374.49 491.97 84.36 o
11 1 1 183.47 81.51 86.34 o
-11 2 1 17.76 -48.64 71.09 o
-10 2 1 85.52 14.34 82.10 o
-9 2 1 426.68 376.99 74.86 o
-8 2 1 761.85 714.07 102.51 o
-7 2 1 580.85 697.24 66.82 o
-6 2 1 1167.21 1258.01 71.48 o
-5 2 1 24.27 -7.07 36.73 o
-4 2 1 12384.85 11842.79 116.57 o
-3 2 1 11184.09 11346.06 98.88 o
-2 2 1 12130.50 11449.95 129.43 o
-1 2 1 4321.04 4320.50 77.51 o
0 2 1 896.03 839.38 41.07 o
1 2 1 4702.08 4616.45 76.67 o
2 2 1 20446.48 19391.23 241.97 o
3 2 1 31252.23 32813.97 416.39 o
4 2 1 18942.53 19833.09 228.74 o
5 2 1 965.32 914.09 59.95 o
6 2 1 19.98 50.50 52.99 o
7 2 1 805.77 1037.21 54.79 o
8 2 1 2967.47 3028.83 78.13 o
9 2 1 652.52 639.04 92.33 o
10 2 1 137.78 82.07 74.75 o
11 2 1 5.36 75.74 100.88 o
-11 3 1 64.90 89.82 85.08 o
-10 3 1 642.52 671.79 94.25 o
-9 3 1 584.35 497.04 81.45 o
-8 3 1 1959.80 2052.30 96.06 o
-7 3 1 98.14 75.13 42.23 o
-6 3 1 1547.55 1462.60 57.54 o
-5 3 1 4438.47 4851.01 82.63 o
-4 3 1 7236.33 6938.27 93.06 o
-3 3 1 3844.60 3477.30 44.32 o
-2 3 1 153.66 83.88 46.12 o
-1 3 1 9284.26 9056.16 130.70 o
0 3 1 35205.97 32499.76 309.82 o
1 3 1 31462.37 32926.60 421.33 o
2 3 1 10390.95 9872.63 138.76 o
3 3 1 102.56 93.74 51.30 o
4 3 1 143.22 102.63 45.09 o
5 3 1 3250.36 3719.91 83.55 o
6 3 1 6426.97 6800.32 128.50 o
7 3 1 862.37 1017.08 82.77 o
8 3 1 56.62 64.32 66.68 o
9 3 1 237.60 302.41 86.74 o
10 3 1 225.78 317.52 95.51 o
-11 4 1 378.71 244.11 94.80 o
-10 4 1 495.91 545.94 90.62 o
-9 4 1 63.71 83.46 80.90 o
-8 4 1 115.80 132.20 60.04 o
-7 4 1 359.63 298.63 47.44 o
-6 4 1 2018.55 1942.75 63.34 o
-5 4 1 4372.00 4832.57 85.74 o
-4 4 1 654.22 456.98 30.21 o
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-1 4 1 17626.17 17312.95 352.64 o
0 4 1 5892.44 5514.68 196.57 o
1 4 1 5559.04 5510.77 82.42 o
2 4 1 226.82 387.18 38.36 o
3 4 1 13.08 139.58 32.61 o
4 4 1 548.85 551.54 60.33 o
5 4 1 1523.03 1432.17 91.63 o
6 4 1 216.85 221.97 60.60 o
7 4 1 17.66 11.50 64.78 o
8 4 1 719.12 693.27 84.19 o
9 4 1 620.81 524.29 90.71 o
10 4 1 6.30 20.55 88.20 o
-11 5 1 41.14 68.57 84.28 o
-10 5 1 1.69 167.24 79.21 o
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-5 5 1 1759.20 1960.41 47.73 o
-4 5 1 2448.48 2696.76 46.03 o
-3 5 1 2291.30 2116.87 39.30 o
-2 5 1 5214.38 5315.09 61.03 o
-1 5 1 2103.95 2033.16 45.67 o
0 5 1 1217.19 1035.69 45.43 o
1 5 1 305.88 300.56 41.75 o
2 5 1 5688.49 5822.53 87.44 o
3 5 1 8679.92 8029.18 154.00 o
4 5 1 1154.04 1143.16 56.04 o
5 5 1 854.72 916.51 76.49 o
6 5 1 183.96 234.14 60.01 o
7 5 1 74.56 53.32 65.51 o
8 5 1 15.34 44.38 70.78 o
9 5 1 114.60 166.00 77.37 o
10 5 1 35.90 83.49 90.63 o
-10 6 1 14.65 66.36 78.12 o
-9 6 1 32.54 17.23 59.20 o
-8 6 1 352.79 397.16 50.89 o
-7 6 1 41.08 45.69 44.43 o
-6 6 1 25.85 -18.63 34.91 o
-5 6 1 267.76 287.19 33.04 o
-4 6 1 41.71 42.31 30.90 o
-3 6 1 1079.87 1123.59 106.69 o
-2 6 1 272.14 329.41 32.04 o
-1 6 1 139.66 106.93 31.61 o
0 6 1 164.76 179.48 39.23 o
1 6 1 578.57 430.39 44.76 o
2 6 1 2078.76 2402.40 57.06 o
3 6 1 3131.05 2878.12 75.30 o
4 6 1 73.25 109.83 45.49 o
5 6 1 152.53 129.07 52.72 o
6 6 1 563.82 602.77 60.22 o
7 6 1 973.28 985.58 84.69 o
8 6 1 395.22 354.55 65.55 o
9 6 1 142.08 289.10 85.74 o
10 6 1 28.63 3.22 102.27 o
-10 7 1 10.68 319.29 191.54 o
-9 7 1 442.52 386.14 77.93 o
-8 7 1 143.26 108.57 43.45 o
-7 7 1 3.02 -0.47 40.46 o
-6 7 1 99.94 60.46 34.61 o
-5 7 1 102.68 93.54 25.24 o
-4 7 1 569.59 496.69 82.83 o
-3 7 1 3222.78 2968.65 88.89 o
-2 7 1 10918.92 11706.05 127.80 o
-1 7 1 1566.76 1916.66 58.89 o
0 7 1 95.88 40.58 41.29 o
1 7 1 1648.99 1666.25 61.61 o
2 7 1 1093.06 1141.04 60.61 o
3 7 1 3236.03 2964.69 84.67 o
4 7 1 293.05 296.77 44.11 o
5 7 1 63.46 78.20 60.31 o
6 7 1 460.88 481.17 69.65 o
7 7 1 81.10 143.03 73.86 o
8 7 1 483.02 500.12 79.54 o
9 7 1 4.82 -117.68 96.38 o
10 7 1 104.60 87.11 99.37 o
-10 8 1 291.16 323.05 204.32 o
-9 8 1 11.79 12.25 70.55 o
-8 8 1 61.33 37.19 29.42 o
-7 8 1 1130.18 1080.06 41.56 o
-6 8 1 2244.77 2386.80 88.95 o
-5 8 1 2247.24 2131.50 129.17 o
-4 8 1 1096.07 1279.85 138.75 o
-3 8 1 143.15 95.16 23.92 o
-2 8 1 263.28 225.89 41.94 o
-1 8 1 762.27 800.87 72.59 o
0 8 1 14333.75 15020.54 192.36 o
1 8 1 5950.00 5840.83 111.91 o
2 8 1 825.98 882.81 61.24 o
3 8 1 218.36 184.57 51.97 o
4 8 1 370.98 256.46 45.73 o
5 8 1 1153.85 1202.89 82.67 o
6 8 1 264.20 259.14 65.97 o
7 8 1 16.46 -37.57 74.85 o
8 8 1 0.01 0.26 66.17 o
9 8 1 0.32 56.08 88.22 o
10 8 1 0.50 -604.55 403.03 o
-10 9 1 50.63 -198.58 367.78 o
-9 9 1 262.76 847.87 364.26 o
-8 9 1 838.23 862.76 209.42 o
-7 9 1 427.43 479.24 69.35 o
-6 9 1 1442.74 1466.56 149.08 o
-5 9 1 1001.35 1054.75 163.58 o
-4 9 1 1336.18 1639.15 223.25 o
-3 9 1 2631.74 2856.23 68.41 o
-2 9 1 2444.43 2330.79 60.86 o
-1 9 1 1013.57 1054.37 58.46 o
0 9 1 2.15 33.64 49.90 o
1 9 1 53.56 18.54 51.51 o
2 9 1 2280.43 2320.44 91.65 o
3 9 1 1754.64 1800.63 81.78 o
4 9 1 20.20 73.78 42.39 o
5 9 1 210.38 222.48 75.94 o
6 9 1 3.63 51.90 49.22 o
7 9 1 163.76 197.43 66.79 o
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9 9 1 80.14 313.08 424.18 o
-9 10 1 2.31 -216.61 144.41 o
-8 10 1 1.01 646.26 254.98 o
-7 10 1 538.66 389.02 70.57 o
-6 10 1 216.22 63.86 96.28 o
-5 10 1 53.75 95.18 207.98 o
-4 10 1 372.71 370.77 118.69 o
-3 10 1 29.10 37.62 39.66 o
-2 10 1 1524.30 1703.50 70.71 o
-1 10 1 247.71 257.55 43.64 o
0 10 1 753.15 836.56 66.33 o
1 10 1 4.84 1.46 56.50 o
2 10 1 659.30 714.94 73.92 o
3 10 1 2309.99 2143.97 110.58 o
4 10 1 1048.61 1045.86 53.82 o
5 10 1 2774.64 2427.03 149.40 o
6 10 1 20.90 -14.44 45.93 o
7 10 1 89.61 25.78 50.27 o
8 10 1 30.40 -77.84 153.57 o
9 10 1 71.77 59.16 242.64 o
-9 11 1 1.98 -240.43 176.55 o
-8 11 1 184.03 63.69 186.83 o
-7 11 1 136.47 80.01 66.41 o
-6 11 1 567.71 494.64 127.75 o
-5 11 1 52.87 136.00 125.44 o
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-3 11 1 73.91 112.78 33.93 o
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9 11 1 5.27 184.48 242.05 o
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2 12 1 1118.34 1100.17 82.97 o
3 12 1 71.78 135.47 81.50 o
4 12 1 298.04 279.91 41.91 o
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-6 13 1 5.05 212.68 157.45 o
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1 13 1 17.43 -34.32 50.84 o
2 13 1 1230.43 924.23 94.96 o
3 13 1 117.61 88.15 58.42 o
4 13 1 158.72 194.31 47.37 o
5 13 1 245.60 54.75 80.42 o
6 13 1 238.84 394.62 220.90 o
7 13 1 353.04 35.46 215.03 o
8 13 1 90.07 267.24 334.29 o
-8 14 1 147.11 232.65 191.53 o
-7 14 1 4.39 105.93 150.35 o
-6 14 1 3.23 292.58 169.20 o
-5 14 1 86.99 -410.67 273.78 o
-4 14 1 4.95 -209.15 144.53 o
-3 14 1 189.85 226.48 57.40 o
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-1 14 1 89.35 76.98 61.07 o
0 14 1 236.75 241.99 75.93 o
1 14 1 380.98 465.48 77.40 o
2 14 1 2489.37 2542.11 116.51 o
3 14 1 75.52 109.70 55.61 o
4 14 1 121.82 132.36 46.62 o
5 14 1 27.72 -3.46 58.68 o
6 14 1 64.58 367.58 218.82 o
7 14 1 120.24 344.00 427.71 o
-7 15 1 54.41 -249.81 166.54 o
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-4 15 1 27.40 -126.90 150.40 o
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3 15 1 287.30 207.01 61.59 o
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5 15 1 342.89 205.94 142.28 o
6 15 1 144.54 300.35 239.70 o
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