#------------------------------------------------------------------------------
#$Date: 2016-04-06 17:06:23 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181905 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/05/2240584.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2240584
_cell_angle_alpha                90.000
_cell_angle_beta                 104.553
_cell_angle_gamma                90.000
_cell_length_a                   8.9042
_cell_length_b                   9.3375
_cell_length_c                   15.5107
_exptl_crystal_F_000             808.00
_reflns_d_resolution_high        0.8332
_cod_data_source_file            su5096Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     '    SU509'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            287.55
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 2666.36 2722.31 61.59 o
4 0 0 442.92 1031.30 39.80 o
6 0 0 368.22 358.63 48.60 o
8 0 0 1583.66 1628.91 108.93 o
10 0 0 20.54 0.00 79.60 o
2 1 0 9010.97 8726.05 144.86 o
3 1 0 3953.90 4649.28 104.01 o
4 1 0 16345.63 17801.69 238.96 o
5 1 0 2456.99 1705.24 38.46 o
6 1 0 749.22 765.41 32.28 o
7 1 0 5500.60 5130.11 113.46 o
8 1 0 1477.38 1354.08 71.63 o
9 1 0 38.00 92.86 52.37 o
10 1 0 288.70 124.37 62.01 o
0 2 0 28390.22 24788.47 528.72 o
1 2 0 2033.53 966.98 39.80 o
2 2 0 55372.65 59531.00 949.47 o
3 2 0 67.01 97.70 15.27 o
4 2 0 5079.26 4971.88 95.37 o
5 2 0 1482.97 1468.60 39.36 o
6 2 0 969.41 968.76 71.27 o
7 2 0 190.99 198.37 38.77 o
8 2 0 511.43 492.50 51.11 o
9 2 0 504.86 389.98 55.59 o
10 2 0 789.35 742.65 160.46 o
1 3 0 594.37 545.67 16.13 o
2 3 0 1100.39 1606.49 40.83 o
3 3 0 393.58 614.87 30.90 o
4 3 0 505.66 373.69 50.27 o
5 3 0 5803.50 5523.69 93.97 o
6 3 0 18460.40 17865.19 249.61 o
7 3 0 1839.50 1791.30 57.39 o
8 3 0 8.97 14.08 44.24 o
9 3 0 19.03 0.00 50.90 o
0 4 0 24394.71 21438.53 287.13 o
1 4 0 17081.87 15167.96 160.31 o
2 4 0 4828.85 5966.13 111.96 o
3 4 0 1422.83 1449.59 47.12 o
4 4 0 32.91 118.65 25.36 o
5 4 0 1109.88 1032.55 58.65 o
6 4 0 2.09 32.06 29.07 o
7 4 0 15.01 3.88 34.04 o
8 4 0 40.32 45.34 57.82 o
9 4 0 56.39 0.00 86.31 o
1 5 0 741.09 864.98 32.12 o
2 5 0 5900.84 5738.92 114.31 o
3 5 0 877.26 1000.47 64.52 o
4 5 0 6085.54 6078.22 211.15 o
5 5 0 940.69 989.05 52.97 o
6 5 0 691.26 678.47 41.91 o
7 5 0 1017.54 842.85 48.31 o
8 5 0 2443.04 2546.64 100.67 o
9 5 0 119.88 82.96 122.75 o
0 6 0 8315.22 8763.61 149.93 o
1 6 0 13215.89 12442.36 141.83 o
2 6 0 2333.28 2146.08 55.48 o
3 6 0 227.19 302.61 36.60 o
4 6 0 323.92 362.56 102.64 o
5 6 0 3944.08 3725.23 118.15 o
6 6 0 0.53 28.49 42.76 o
7 6 0 139.10 85.41 43.07 o
8 6 0 472.57 448.93 75.41 o
1 7 0 172.67 260.71 19.34 o
2 7 0 17.40 75.52 29.67 o
3 7 0 238.59 248.04 39.24 o
4 7 0 565.80 611.26 60.33 o
5 7 0 9.53 0.00 41.44 o
6 7 0 5532.70 6079.74 229.59 o
7 7 0 927.25 854.96 58.20 o
8 7 0 30.39 64.40 56.35 o
0 8 0 61.51 82.31 27.28 o
1 8 0 5756.86 5516.17 79.66 o
2 8 0 280.24 277.74 37.97 o
3 8 0 434.15 414.63 42.25 o
4 8 0 2338.59 2193.77 92.85 o
5 8 0 384.70 418.67 58.75 o
6 8 0 32.39 136.09 105.58 o
7 8 0 1.42 5.38 52.10 o
1 9 0 38.03 60.57 35.44 o
2 9 0 127.27 116.16 33.21 o
3 9 0 33.49 87.43 43.12 o
4 9 0 1689.42 1758.10 73.36 o
5 9 0 1607.40 1541.08 70.19 o
6 9 0 1.51 46.13 66.20 o
0 10 0 3654.69 4000.73 142.45 o
1 10 0 77.07 88.35 47.49 o
2 10 0 1337.98 1078.54 51.42 o
3 10 0 82.08 114.02 43.18 o
4 10 0 283.77 430.43 85.14 o
1 11 0 28.81 66.27 53.98 o
-9 0 1 2331.99 2380.52 129.88 o
-7 0 1 14727.17 14746.46 367.84 o
-5 0 1 18104.96 18962.01 447.45 o
-3 0 1 9985.94 10072.57 238.81 o
-1 0 1 67.92 126.53 8.38 o
3 0 1 5767.19 4242.02 75.13 o
5 0 1 10534.72 11060.19 355.69 o
7 0 1 3556.12 3464.78 129.04 o
9 0 1 86.98 40.22 67.87 o
-10 1 1 129.36 118.30 58.77 o
-9 1 1 7.09 0.00 50.27 o
-8 1 1 0.91 0.00 40.43 o
-7 1 1 319.81 318.63 39.91 o
-6 1 1 2014.97 2138.95 45.89 o
-5 1 1 1396.02 1181.52 32.99 o
-4 1 1 12835.93 12980.08 218.93 o
-3 1 1 8294.51 10084.82 170.04 o
-2 1 1 20647.60 25640.77 412.08 o
-1 1 1 1255.77 1154.62 23.35 o
1 1 1 21817.39 23229.15 304.93 o
2 1 1 31054.51 28953.38 327.62 o
3 1 1 154.42 421.66 18.50 o
4 1 1 22.10 117.00 14.89 o
5 1 1 3472.17 3454.90 59.39 o
6 1 1 721.32 617.04 29.30 o
7 1 1 471.85 537.96 116.89 o
8 1 1 45.57 64.99 42.55 o
9 1 1 450.88 414.78 54.95 o
10 1 1 298.09 244.20 58.84 o
-10 2 1 307.76 258.07 76.25 o
-9 2 1 66.27 69.58 55.30 o
-8 2 1 174.98 118.37 46.92 o
-7 2 1 1.34 0.27 42.73 o
-6 2 1 1647.12 1403.25 42.77 o
-5 2 1 33053.90 32062.70 524.35 o
-4 2 1 2383.89 2009.45 66.20 o
-3 2 1 273.37 275.16 18.34 o
-2 2 1 8520.14 10938.00 181.89 o
-1 2 1 50.30 239.32 26.39 o
0 2 1 4800.15 6517.13 72.26 o
1 2 1 11051.11 11790.70 354.02 o
2 2 1 6870.16 8138.11 111.03 o
3 2 1 4352.39 5656.10 70.42 o
4 2 1 1783.27 2171.52 43.52 o
5 2 1 118.42 199.23 21.44 o
6 2 1 1501.08 1523.59 45.23 o
7 2 1 6796.06 6747.72 139.18 o
8 2 1 2780.53 2367.03 114.38 o
9 2 1 641.55 639.87 59.51 o
10 2 1 276.20 154.42 60.12 o
-10 3 1 418.54 331.42 63.92 o
-9 3 1 439.85 329.83 60.75 o
-8 3 1 63.40 60.10 45.21 o
-7 3 1 11.47 33.00 29.72 o
-6 3 1 283.23 207.97 27.89 o
-5 3 1 1969.83 2586.23 211.99 o
-4 3 1 1782.84 1554.02 121.50 o
-3 3 1 13733.32 12245.40 207.36 o
-2 3 1 1894.04 1828.12 57.82 o
-1 3 1 45915.40 50407.64 570.08 o
0 3 1 16039.62 14636.21 139.49 o
1 3 1 8604.50 7075.74 124.13 o
2 3 1 12469.89 11076.42 150.84 o
3 3 1 924.35 809.87 34.23 o
4 3 1 712.64 930.01 50.77 o
5 3 1 94.96 163.09 23.90 o
6 3 1 969.92 1091.13 64.15 o
7 3 1 4141.38 3909.60 79.85 o
8 3 1 1.57 28.71 53.63 o
9 3 1 726.02 786.62 92.17 o
-9 4 1 2134.50 1915.99 130.71 o
-8 4 1 1.00 8.85 95.94 o
-7 4 1 2151.34 2041.17 64.39 o
-6 4 1 4068.14 4050.73 121.92 o
-5 4 1 46.59 19.37 29.18 o
-4 4 1 6013.20 6054.49 117.87 o
-3 4 1 2013.64 2051.32 55.35 o
-2 4 1 648.53 876.98 36.43 o
-1 4 1 3880.50 4882.48 58.56 o
0 4 1 7.75 130.65 10.55 o
1 4 1 1351.84 1149.49 27.95 o
2 4 1 4131.25 4105.02 83.54 o
3 4 1 10798.72 11495.89 159.09 o
4 4 1 1261.97 1271.28 49.26 o
5 4 1 4362.74 4351.41 80.53 o
6 4 1 5103.21 4850.20 115.45 o
7 4 1 1186.19 1065.34 47.30 o
8 4 1 1693.54 1991.57 90.70 o
9 4 1 389.81 222.39 103.48 o
-9 5 1 9.60 0.11 58.15 o
-8 5 1 148.21 152.28 70.38 o
-7 5 1 372.94 420.70 42.24 o
-6 5 1 10.04 37.83 38.21 o
-5 5 1 6950.43 6372.85 149.15 o
-4 5 1 114.09 69.91 29.37 o
-3 5 1 4.86 104.88 26.75 o
-2 5 1 609.74 702.33 52.37 o
-1 5 1 411.06 635.55 21.98 o
0 5 1 3271.75 3426.39 42.42 o
1 5 1 38454.11 35710.75 367.70 o
2 5 1 56.55 51.26 25.05 o
3 5 1 4355.61 4076.17 71.76 o
4 5 1 11.65 81.30 74.57 o
5 5 1 2531.84 2171.65 60.69 o
6 5 1 496.21 474.33 56.50 o
7 5 1 388.20 315.02 41.53 o
8 5 1 192.57 270.13 66.61 o
9 5 1 103.11 91.84 61.30 o
-8 6 1 6.82 31.81 57.15 o
-7 6 1 1704.90 1668.81 81.93 o
-6 6 1 4548.41 4763.53 120.85 o
-5 6 1 393.57 330.04 42.68 o
-4 6 1 3418.55 3293.95 88.50 o
-3 6 1 149.91 145.33 33.42 o
-2 6 1 1177.82 1033.90 53.48 o
-1 6 1 306.01 290.66 38.13 o
0 6 1 974.40 1024.20 27.11 o
1 6 1 5449.70 5493.97 78.66 o
2 6 1 137.76 140.03 26.18 o
3 6 1 3408.22 3139.10 84.57 o
4 6 1 84.89 140.12 40.64 o
5 6 1 932.68 890.36 78.76 o
6 6 1 796.48 838.78 47.85 o
7 6 1 140.14 105.53 43.73 o
8 6 1 1355.82 1578.84 102.64 o
-8 7 1 27.70 12.05 84.45 o
-7 7 1 204.72 81.16 57.82 o
-6 7 1 133.55 115.48 50.45 o
-5 7 1 2.68 30.47 43.37 o
-4 7 1 21.83 65.66 40.29 o
-3 7 1 16791.97 15826.27 296.90 o
-2 7 1 80.72 134.43 25.55 o
-1 7 1 6371.04 5922.53 70.22 o
0 7 1 2296.11 2197.41 44.04 o
1 7 1 6526.91 5959.23 77.07 o
2 7 1 102.59 137.77 31.88 o
3 7 1 2416.00 2411.24 67.40 o
4 7 1 20.10 11.83 39.05 o
5 7 1 302.73 299.70 48.72 o
6 7 1 176.90 166.49 44.10 o
7 7 1 780.92 704.84 57.35 o
-7 8 1 879.58 673.91 72.87 o
-6 8 1 1842.50 1852.61 93.91 o
-5 8 1 2731.22 2862.92 184.34 o
-4 8 1 61.42 156.36 39.17 o
-3 8 1 144.15 234.20 41.60 o
-2 8 1 20.56 88.73 34.56 o
-1 8 1 1707.84 1704.61 73.41 o
0 8 1 932.40 863.72 29.84 o
1 8 1 5066.50 4979.50 99.84 o
2 8 1 20.26 8.83 46.08 o
3 8 1 432.84 367.42 41.66 o
4 8 1 176.80 238.57 41.75 o
5 8 1 697.00 676.11 63.00 o
6 8 1 1642.23 1634.39 131.23 o
7 8 1 1706.65 1411.71 71.46 o
-6 9 1 25.98 0.00 59.35 o
-5 9 1 1301.98 1335.01 67.21 o
-4 9 1 113.85 53.81 82.40 o
-3 9 1 533.96 514.87 48.80 o
-2 9 1 301.60 345.41 45.13 o
-1 9 1 497.36 422.64 35.28 o
0 9 1 1327.36 1508.97 55.93 o
1 9 1 5240.63 5313.87 108.97 o
2 9 1 5907.30 5893.56 100.02 o
3 9 1 1091.60 1204.32 50.08 o
4 9 1 928.94 820.01 48.39 o
5 9 1 898.90 857.05 61.23 o
-4 10 1 508.13 678.56 61.58 o
-3 10 1 5.65 28.32 48.72 o
-2 10 1 502.84 526.99 54.94 o
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0 10 1 686.38 771.11 49.26 o
1 10 1 270.47 297.99 50.48 o
2 10 1 685.50 734.37 47.08 o
3 10 1 2529.91 2559.37 128.56 o
4 10 1 259.63 170.86 50.21 o
-2 11 1 162.39 168.04 56.37 o
-1 11 1 1021.85 1042.97 78.55 o
0 11 1 4108.42 4123.83 97.23 o
1 11 1 29.37 106.18 54.86 o
-10 0 2 817.85 834.56 100.55 o
-8 0 2 577.88 511.13 69.55 o
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-2 0 2 1784.95 1512.44 45.25 o
0 0 2 7480.85 6131.86 144.12 o
2 0 2 14565.58 10295.26 147.48 o
4 0 2 21664.39 20214.50 530.82 o
6 0 2 5457.26 5359.14 102.12 o
8 0 2 442.82 269.81 66.20 o
-10 1 2 487.44 390.30 63.86 o
-9 1 2 3211.63 3482.42 133.23 o
-8 1 2 1422.46 1287.73 83.79 o
-7 1 2 382.82 409.29 40.68 o
-6 1 2 644.91 561.28 35.32 o
-5 1 2 11753.66 11272.21 196.41 o
-4 1 2 2613.63 2567.02 58.06 o
-3 1 2 26692.35 29506.19 476.36 o
-2 1 2 24537.76 32153.96 846.04 o
-1 1 2 24.72 101.62 9.12 o
0 1 2 4510.87 4595.81 34.46 o
1 1 2 689.83 1180.04 13.36 o
2 1 2 7477.97 8697.82 83.46 o
3 1 2 5760.67 5306.65 66.16 o
4 1 2 1795.43 1911.87 38.65 o
5 1 2 19.05 130.59 18.35 o
6 1 2 666.46 681.37 31.96 o
7 1 2 5920.97 5896.51 126.16 o
8 1 2 859.45 803.66 54.09 o
9 1 2 3264.45 3201.45 103.38 o
-10 2 2 506.77 340.53 62.84 o
-9 2 2 253.10 197.49 52.24 o
-8 2 2 343.09 297.93 47.12 o
-7 2 2 1361.51 1433.25 64.88 o
-6 2 2 4147.09 4101.98 92.93 o
-5 2 2 3449.23 3967.96 85.22 o
-4 2 2 172.71 436.96 25.89 o
-3 2 2 5818.27 5677.44 81.30 o
-2 2 2 8319.22 7078.30 98.19 o
-1 2 2 11321.06 12641.04 130.76 o
0 2 2 1659.30 1307.15 16.49 o
1 2 2 20216.47 22419.04 228.95 o
2 2 2 67340.14 65308.82 735.58 o
3 2 2 10304.28 10798.47 113.93 o
4 2 2 35.86 17.14 17.40 o
5 2 2 113.55 129.11 28.23 o
6 2 2 1180.11 1311.77 44.58 o
7 2 2 277.65 247.50 41.02 o
8 2 2 1279.29 1197.89 126.94 o
9 2 2 216.39 206.56 54.27 o
-10 3 2 1114.78 1214.12 78.62 o
-9 3 2 688.94 772.20 64.63 o
-8 3 2 7.69 0.00 60.33 o
-7 3 2 767.76 672.80 50.15 o
-6 3 2 635.44 619.98 41.46 o
-5 3 2 5089.29 4554.57 96.17 o
-4 3 2 825.23 409.06 29.75 o
-3 3 2 1281.04 869.13 34.48 o
-2 3 2 780.54 525.89 25.05 o
-1 3 2 2129.14 2771.99 42.30 o
0 3 2 21151.36 22186.29 208.60 o
1 3 2 1086.43 1332.69 29.49 o
2 3 2 3289.91 3031.58 43.25 o
3 3 2 1535.57 1461.33 28.66 o
4 3 2 799.79 702.28 36.31 o
5 3 2 888.72 918.86 29.35 o
6 3 2 36.95 65.67 25.52 o
7 3 2 1138.29 1151.41 50.59 o
8 3 2 19.87 0.00 70.80 o
9 3 2 433.19 446.26 59.11 o
-9 4 2 665.72 564.29 63.92 o
-8 4 2 1128.44 977.90 62.95 o
-7 4 2 162.17 148.57 42.68 o
-6 4 2 715.85 679.66 76.67 o
-5 4 2 487.03 450.75 36.26 o
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-3 4 2 16720.18 16849.05 283.79 o
-2 4 2 905.58 1157.55 55.30 o
-1 4 2 1056.06 1053.08 20.74 o
0 4 2 4593.87 4894.83 53.51 o
1 4 2 13672.81 12299.27 148.70 o
2 4 2 6390.28 6814.39 99.81 o
3 4 2 12830.23 12191.13 147.94 o
4 4 2 12846.74 13119.21 159.03 o
5 4 2 179.91 206.59 27.73 o
6 4 2 2479.10 2225.24 62.88 o
7 4 2 525.53 496.93 39.69 o
8 4 2 49.38 45.02 49.31 o
9 4 2 18.15 69.22 57.14 o
-9 5 2 199.73 220.27 64.22 o
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-7 5 2 53.48 43.57 44.32 o
-6 5 2 4441.73 4387.15 109.03 o
-5 5 2 652.18 678.81 68.71 o
-4 5 2 13025.38 12662.33 224.82 o
-3 5 2 67.63 220.59 28.94 o
-2 5 2 113.00 169.31 55.30 o
-1 5 2 213.39 311.92 19.92 o
0 5 2 5902.57 6658.35 71.77 o
1 5 2 126.36 226.37 19.70 o
2 5 2 1437.02 1472.29 53.29 o
3 5 2 1075.42 1063.12 33.53 o
4 5 2 4227.62 4045.43 78.18 o
5 5 2 2.82 0.00 29.10 o
6 5 2 281.93 247.41 36.38 o
7 5 2 109.34 83.20 61.28 o
8 5 2 4448.50 4513.10 173.03 o
-8 6 2 7.55 16.22 66.20 o
-7 6 2 2.06 0.00 48.96 o
-6 6 2 1060.80 1019.37 59.73 o
-5 6 2 15.33 0.00 62.42 o
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-2 6 2 867.00 879.72 27.84 o
-1 6 2 4678.39 4559.55 55.82 o
0 6 2 1418.11 1578.95 30.62 o
1 6 2 10103.10 8874.29 104.54 o
2 6 2 1616.25 1702.15 43.90 o
3 6 2 3796.13 3330.43 64.20 o
4 6 2 1196.88 1239.80 51.62 o
5 6 2 0.45 11.09 32.74 o
6 6 2 1140.03 1085.81 52.72 o
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8 6 2 297.49 254.01 123.59 o
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6 7 2 1728.39 1553.21 66.91 o
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5 8 2 12.13 4.07 37.04 o
6 8 2 518.16 449.19 67.36 o
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-3 9 2 4.77 21.67 40.83 o
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-1 9 2 370.12 448.21 71.31 o
0 9 2 1287.67 1403.08 51.13 o
1 9 2 126.17 180.65 32.90 o
2 9 2 281.98 202.39 35.51 o
3 9 2 215.20 330.18 49.22 o
4 9 2 1032.46 988.81 46.63 o
5 9 2 1513.68 1492.81 55.09 o
-4 10 2 2112.90 2166.18 90.02 o
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0 10 2 29.03 60.35 55.15 o
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3 10 2 128.36 67.88 41.65 o
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0 11 2 1772.50 1731.96 79.55 o
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1 0 3 8342.50 10724.87 123.90 o
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5 0 3 2025.32 2115.94 53.21 o
7 0 3 971.56 979.52 72.06 o
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-10 1 3 1113.92 1011.23 74.14 o
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1 3 14 24.50 10.02 33.40 o
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1 1 15 413.05 528.26 42.98 o
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1 2 15 2474.40 2207.61 96.84 o
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