#------------------------------------------------------------------------------
#$Date: 2018-01-26 11:09:07 +0200 (Fri, 26 Jan 2018) $
#$Revision: 205741 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/87/1548796.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_1548796
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.8809
_cell_length_b                   8.5668
_cell_length_c                   4.3433
_exptl_crystal_F_000             272.00
_reflns_d_resolution_high        0.5921
_cod_data_source_file            hb4189Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' sad_a.res in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            167.45
_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 14816.00 14528.65 119.97 o
4 0 0 5719.83 5749.53 78.54 o
6 0 0 722.88 777.56 58.96 o
8 0 0 33.00 2.95 82.76 o
1 1 0 1864.54 1963.17 14.07 o
2 1 0 1896.93 1951.88 23.34 o
3 1 0 4250.27 4335.75 41.51 o
4 1 0 1343.05 1334.14 25.23 o
5 1 0 2278.39 2320.95 47.73 o
6 1 0 1445.15 1423.70 54.94 o
7 1 0 1681.10 1690.31 89.73 o
8 1 0 520.80 544.98 72.60 o
0 2 0 2830.74 2714.22 30.06 o
1 2 0 28038.49 27658.28 129.28 o
2 2 0 2953.76 3026.66 26.26 o
3 2 0 9426.07 9812.59 75.57 o
4 2 0 34.02 49.69 15.03 o
5 2 0 1882.39 1898.37 42.95 o
6 2 0 150.33 175.87 31.48 o
7 2 0 229.89 292.89 43.59 o
8 2 0 0.00 131.15 95.86 o
1 3 0 226.27 277.29 10.12 o
2 3 0 3213.25 3265.59 29.31 o
3 3 0 449.33 462.26 15.28 o
4 3 0 4194.74 4142.31 48.19 o
5 3 0 475.52 439.91 24.38 o
6 3 0 2470.40 2531.04 60.88 o
7 3 0 307.12 301.19 49.62 o
8 3 0 1703.58 1633.73 290.77 o
0 4 0 9991.55 9722.61 102.03 o
1 4 0 8128.97 8256.18 56.89 o
2 4 0 12191.88 12334.14 70.17 o
3 4 0 1656.57 1639.38 29.18 o
4 4 0 3114.90 3181.38 41.29 o
5 4 0 615.49 621.14 28.62 o
6 4 0 573.53 554.46 33.34 o
7 4 0 27.46 59.68 45.89 o
1 5 0 1101.44 1088.87 19.84 o
2 5 0 137.31 159.83 10.17 o
3 5 0 2129.50 2201.69 35.49 o
4 5 0 16.27 -1.69 15.76 o
5 5 0 3990.59 3985.85 56.95 o
6 5 0 7.05 12.80 29.55 o
7 5 0 2010.88 1985.49 119.18 o
0 6 0 9403.74 9712.93 116.21 o
1 6 0 4445.51 4430.40 49.52 o
2 6 0 5401.34 5369.44 48.52 o
3 6 0 2954.69 2994.77 44.46 o
4 6 0 2256.92 2298.77 47.73 o
5 6 0 954.06 972.97 37.68 o
6 6 0 221.35 208.34 45.53 o
7 6 0 13.18 -1.14 51.01 o
1 7 0 5.47 12.56 16.66 o
2 7 0 698.31 734.54 22.79 o
3 7 0 420.57 462.12 28.08 o
4 7 0 2560.11 2682.82 61.57 o
5 7 0 116.30 83.12 28.09 o
6 7 0 2261.25 2289.20 89.10 o
7 7 0 194.94 167.84 88.41 o
0 8 0 1035.68 965.41 77.66 o
1 8 0 6339.26 6362.82 75.04 o
2 8 0 990.51 987.77 29.62 o
3 8 0 4459.28 4445.69 63.12 o
4 8 0 465.85 470.25 37.76 o
5 8 0 823.67 852.62 48.65 o
6 8 0 79.28 126.10 50.22 o
1 9 0 12.91 18.34 22.30 o
2 9 0 188.69 211.45 21.96 o
3 9 0 1214.48 1293.64 44.31 o
4 9 0 584.63 574.57 41.08 o
5 9 0 1142.12 1147.13 67.91 o
6 9 0 694.72 717.03 70.83 o
0 10 0 5380.00 5762.05 129.56 o
1 10 0 53.99 57.72 22.97 o
2 10 0 3892.63 3886.98 69.95 o
3 10 0 25.31 20.02 32.82 o
4 10 0 1869.48 1790.94 74.57 o
5 10 0 6.89 100.81 51.11 o
1 11 0 128.55 136.45 32.65 o
2 11 0 261.36 251.86 41.67 o
3 11 0 411.81 433.15 47.42 o
4 11 0 357.23 366.36 61.44 o
5 11 0 1104.93 931.35 104.68 o
0 12 0 41.38 89.30 67.06 o
1 12 0 3092.43 3281.11 89.86 o
2 12 0 193.24 194.54 43.32 o
3 12 0 1664.50 1685.54 91.41 o
4 12 0 23.96 123.28 56.06 o
1 13 0 44.89 21.69 46.04 o
2 13 0 267.21 346.42 53.40 o
3 13 0 45.61 105.80 62.97 o
0 14 0 1462.80 1579.84 215.52 o
1 14 0 470.18 381.52 83.05 o
1 0 1 13323.51 13152.50 65.93 o
2 0 1 1277.42 1320.90 17.19 o
3 0 1 7429.77 7582.71 61.49 o
4 0 1 1879.28 1882.13 31.46 o
5 0 1 1674.01 1584.78 45.39 o
6 0 1 1607.80 1618.38 54.74 o
7 0 1 6.14 18.88 38.12 o
8 0 1 646.16 863.93 104.19 o
-8 1 1 560.19 739.23 109.15 o
-7 1 1 466.38 509.37 52.26 o
-6 1 1 1674.42 1587.65 53.82 o
-5 1 1 1883.37 1959.74 45.09 o
-4 1 1 3283.72 3183.07 48.26 o
-3 1 1 3548.82 3552.83 41.10 o
-2 1 1 2253.85 2157.47 21.96 o
-1 1 1 8162.90 8091.53 46.30 o
0 1 1 6522.07 6487.67 36.35 o
1 1 1 8384.48 8491.96 47.15 o
2 1 1 2378.33 2292.80 22.07 o
3 1 1 3415.95 3356.65 47.02 o
4 1 1 3291.27 3255.80 48.52 o
5 1 1 1923.00 1994.28 47.13 o
6 1 1 1648.50 1658.04 55.01 o
7 1 1 462.27 495.82 51.02 o
8 1 1 565.65 732.59 168.56 o
-8 2 1 71.15 122.97 96.76 o
-7 2 1 952.06 848.58 61.88 o
-6 2 1 449.19 431.93 36.37 o
-5 2 1 1613.86 1603.45 43.57 o
-4 2 1 2972.71 2959.17 50.77 o
-3 2 1 2865.81 2884.30 34.75 o
-2 2 1 10633.99 10665.14 58.18 o
-1 2 1 629.05 613.01 10.32 o
0 2 1 10707.71 10419.02 61.37 o
1 2 1 611.71 593.67 10.05 o
2 2 1 10568.66 10751.80 72.81 o
3 2 1 2958.95 2988.60 41.72 o
4 2 1 2992.26 3015.08 48.22 o
5 2 1 1604.31 1566.63 40.97 o
6 2 1 445.05 438.67 38.27 o
7 2 1 943.50 985.23 62.40 o
8 2 1 74.42 181.02 90.91 o
-7 3 1 1352.35 1422.93 87.70 o
-6 3 1 385.83 328.43 37.78 o
-5 3 1 2186.18 2206.02 45.48 o
-4 3 1 1879.87 1874.16 33.78 o
-3 3 1 2983.05 2980.56 31.11 o
-2 3 1 7092.57 7161.20 45.05 o
-1 3 1 984.34 974.63 15.11 o
0 3 1 7609.37 7469.54 51.39 o
1 3 1 1111.65 1106.96 14.25 o
2 3 1 7204.15 7275.81 53.12 o
3 3 1 2968.37 3039.60 42.77 o
4 3 1 1892.33 1921.61 40.86 o
5 3 1 2172.00 2119.62 46.72 o
6 3 1 359.04 394.87 36.46 o
7 3 1 1361.37 1478.69 66.42 o
-7 4 1 406.12 455.37 77.26 o
-6 4 1 801.08 787.76 45.54 o
-5 4 1 1133.79 1150.64 37.97 o
-4 4 1 2370.79 2337.60 38.94 o
-3 4 1 3284.11 3301.38 34.60 o
-2 4 1 2427.88 2466.27 28.18 o
-1 4 1 8178.87 8236.57 57.08 o
0 4 1 3461.00 3526.43 44.62 o
1 4 1 8229.63 8369.98 58.47 o
2 4 1 2403.89 2443.30 27.33 o
3 4 1 3258.32 3303.96 36.12 o
4 4 1 2436.61 2409.25 39.08 o
5 4 1 1165.88 1158.85 36.62 o
6 4 1 770.48 778.31 48.03 o
7 4 1 386.61 376.71 55.54 o
-7 5 1 47.97 83.14 59.80 o
-6 5 1 1627.77 1527.48 73.53 o
-5 5 1 866.28 866.69 48.66 o
-4 5 1 1734.83 1840.04 38.48 o
-3 5 1 2874.50 2878.77 34.71 o
-2 5 1 1557.25 1511.15 26.98 o
-1 5 1 6547.22 6481.09 50.78 o
0 5 1 2.86 -1.05 9.53 o
1 5 1 6590.42 6476.08 54.12 o
2 5 1 1568.33 1590.09 25.04 o
3 5 1 2967.20 3000.58 35.69 o
4 5 1 1714.36 1769.99 41.23 o
5 5 1 815.83 818.77 37.78 o
6 5 1 1640.14 1557.97 95.57 o
7 5 1 51.29 75.42 50.52 o
-7 6 1 282.09 314.77 63.98 o
-6 6 1 777.92 686.18 61.07 o
-5 6 1 881.49 854.89 43.94 o
-4 6 1 1490.41 1477.58 42.83 o
-3 6 1 2199.55 2166.26 34.66 o
-2 6 1 1708.08 1711.72 42.03 o
-1 6 1 4728.82 4591.73 53.78 o
0 6 1 5640.27 5611.69 50.82 o
1 6 1 4660.66 4687.57 49.03 o
2 6 1 1749.49 1796.62 33.58 o
3 6 1 2222.65 2255.56 35.20 o
4 6 1 1495.39 1512.73 44.31 o
5 6 1 871.52 846.66 40.05 o
6 6 1 780.35 747.12 51.46 o
7 6 1 282.63 314.85 71.78 o
-6 7 1 255.44 325.01 57.20 o
-5 7 1 1100.61 1060.75 73.40 o
-4 7 1 1398.11 1399.46 66.36 o
-3 7 1 1357.08 1396.17 31.91 o
-2 7 1 3004.93 3038.83 44.72 o
-1 7 1 681.95 650.63 22.59 o
0 7 1 4502.94 4513.13 50.25 o
1 7 1 710.59 698.28 22.73 o
2 7 1 3034.51 3099.09 42.09 o
3 7 1 1350.52 1351.29 43.81 o
4 7 1 1366.57 1443.07 52.78 o
5 7 1 1110.86 1134.97 45.49 o
6 7 1 266.24 235.29 51.13 o
7 7 1 791.75 554.41 168.27 o
-6 8 1 330.37 349.36 61.18 o
-5 8 1 795.93 739.55 67.12 o
-4 8 1 718.08 786.76 50.00 o
-3 8 1 1051.83 1125.36 37.58 o
-2 8 1 3654.34 3728.58 50.77 o
-1 8 1 699.17 746.96 28.46 o
0 8 1 4200.88 4198.49 59.06 o
1 8 1 680.53 664.49 26.34 o
2 8 1 3661.25 3648.31 48.09 o
3 8 1 1071.86 1150.61 41.95 o
4 8 1 695.39 738.48 47.98 o
5 8 1 792.76 796.62 53.67 o
6 8 1 342.93 292.78 60.05 o
-6 9 1 518.14 666.96 80.11 o
-5 9 1 566.38 538.08 63.06 o
-4 9 1 858.91 903.70 54.64 o
-3 9 1 1436.27 1458.50 53.16 o
-2 9 1 861.60 846.82 34.04 o
-1 9 1 2090.11 2107.36 50.61 o
0 9 1 835.80 842.83 39.29 o
1 9 1 2036.57 2026.33 43.86 o
2 9 1 872.52 919.94 35.68 o
3 9 1 1426.64 1436.61 52.93 o
4 9 1 860.44 905.74 51.08 o
5 9 1 573.46 577.58 45.95 o
6 9 1 513.42 528.56 100.64 o
-5 10 1 463.16 421.02 62.81 o
-4 10 1 552.27 523.89 51.44 o
-3 10 1 1231.76 1220.38 47.44 o
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-1 10 1 3039.48 3238.32 69.84 o
0 10 1 16.21 7.72 29.33 o
1 10 1 3072.53 2973.86 65.72 o
2 10 1 341.38 374.99 36.68 o
3 10 1 1212.98 1236.60 62.11 o
4 10 1 556.57 541.93 53.90 o
5 10 1 470.92 477.59 55.73 o
-5 11 1 455.43 351.44 87.84 o
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-1 12 1 176.08 184.70 35.93 o
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1 12 1 174.91 193.17 38.15 o
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3 12 1 255.00 240.05 67.07 o
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-1 13 1 184.94 228.33 42.84 o
0 13 1 815.29 840.53 52.94 o
1 13 1 196.92 262.97 49.39 o
2 13 1 730.31 553.72 71.02 o
3 13 1 494.76 314.98 162.43 o
-1 14 1 710.11 645.20 169.30 o
0 14 1 278.97 212.68 107.56 o
1 14 1 708.69 599.33 136.79 o
0 0 2 2893.67 3107.00 43.57 o
1 0 2 1870.89 1862.02 22.27 o
2 0 2 41.15 34.22 8.56 o
3 0 2 2752.10 2747.48 37.74 o
4 0 2 28.77 31.34 15.43 o
5 0 2 3962.92 3914.36 62.14 o
6 0 2 4.77 14.58 29.92 o
7 0 2 2042.03 1959.95 95.53 o
-7 1 2 66.85 86.29 41.65 o
-6 1 2 474.02 506.95 41.32 o
-5 1 2 814.53 770.81 50.84 o
-4 1 2 2588.32 2540.91 44.58 o
-3 1 2 2894.81 2798.84 33.21 o
-2 1 2 9328.12 9297.05 65.32 o
-1 1 2 7470.64 7466.53 61.64 o
0 1 2 14099.81 13873.83 90.92 o
1 1 2 7316.24 7261.35 48.17 o
2 1 2 9418.99 9330.67 65.60 o
3 1 2 2818.32 2892.13 40.15 o
4 1 2 2555.36 2517.09 40.04 o
5 1 2 860.15 843.66 34.56 o
6 1 2 478.16 488.88 39.86 o
7 1 2 63.80 110.56 43.64 o
-7 2 2 241.50 167.05 45.23 o
-6 2 2 2435.45 2446.94 81.42 o
-5 2 2 200.89 189.66 26.24 o
-4 2 2 3605.72 3559.74 51.26 o
-3 2 2 691.90 658.88 18.45 o
-2 2 2 1964.11 1961.17 23.35 o
-1 2 2 554.08 611.89 16.65 o
0 2 2 161.61 203.51 11.70 o
1 2 2 516.76 519.64 12.67 o
2 2 2 2006.15 2005.98 25.47 o
3 2 2 722.00 732.21 21.85 o
4 2 2 3469.95 3524.78 51.69 o
5 2 2 202.87 215.13 24.89 o
6 2 2 2491.30 2474.03 73.89 o
7 2 2 231.35 185.61 45.41 o
-7 3 2 159.67 110.54 44.78 o
-6 3 2 126.85 143.95 39.37 o
-5 3 2 1333.89 1367.91 45.13 o
-4 3 2 496.64 536.77 30.55 o
-3 3 2 6691.18 6726.29 54.12 o
-2 3 2 1967.68 1943.64 24.70 o
-1 3 2 14607.81 14621.08 101.37 o
0 3 2 1253.59 1243.87 21.76 o
1 3 2 14315.71 14288.87 83.11 o
2 3 2 1930.66 1906.70 25.41 o
3 3 2 6677.61 6739.16 75.68 o
4 3 2 495.29 556.87 26.76 o
5 3 2 1359.46 1358.69 43.55 o
6 3 2 138.65 76.51 32.47 o
7 3 2 162.28 174.04 42.38 o
-7 4 2 1367.93 1238.49 101.96 o
-6 4 2 920.10 854.27 73.88 o
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-4 4 2 969.84 1011.81 39.70 o
-3 4 2 2140.79 2136.37 32.17 o
-2 4 2 1061.18 1057.67 19.11 o
-1 4 2 411.91 419.59 16.83 o
0 4 2 3.54 6.94 8.61 o
1 4 2 452.56 464.81 16.63 o
2 4 2 1045.09 1016.11 21.89 o
3 4 2 2063.45 2069.90 35.54 o
4 4 2 956.43 989.06 34.81 o
5 4 2 1827.17 1771.24 45.73 o
6 4 2 915.47 834.32 74.43 o
7 4 2 1384.05 1289.31 80.60 o
-7 5 2 53.49 -16.13 68.69 o
-6 5 2 421.78 432.05 45.04 o
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-4 5 2 3504.62 3586.78 69.56 o
-3 5 2 46.51 54.74 13.87 o
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0 5 2 14634.88 14365.31 99.76 o
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3 5 2 56.35 38.85 14.40 o
4 5 2 3545.45 3620.32 56.37 o
5 5 2 161.44 150.62 28.38 o
6 5 2 436.66 432.39 51.46 o
7 5 2 54.15 66.39 51.92 o
-6 6 2 903.77 937.60 66.13 o
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-3 6 2 1284.44 1267.31 30.78 o
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0 6 2 188.23 204.72 13.99 o
1 6 2 353.40 349.91 22.19 o
2 6 2 484.97 470.65 25.31 o
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4 6 2 812.88 859.88 41.30 o
5 6 2 1651.41 1618.05 61.40 o
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-6 7 2 106.47 147.93 51.99 o
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0 7 2 331.47 332.49 17.17 o
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3 7 2 4057.39 4043.59 68.86 o
4 7 2 137.76 163.40 35.13 o
5 7 2 1080.49 1126.57 61.01 o
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0 10 2 74.69 65.06 34.20 o
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-1 11 2 1472.94 1440.82 66.52 o
0 11 2 2205.63 2350.00 76.48 o
1 11 2 1475.85 1386.62 71.60 o
2 11 2 1330.14 1328.69 78.91 o
3 11 2 824.84 736.72 69.51 o
4 11 2 690.71 622.74 73.63 o
-3 12 2 103.18 176.61 60.56 o
-2 12 2 328.58 320.84 47.85 o
-1 12 2 68.11 92.51 41.55 o
0 12 2 2.76 -27.83 39.76 o
1 12 2 61.11 69.89 46.96 o
2 12 2 341.21 229.69 108.23 o
3 12 2 107.23 54.31 61.79 o
-2 13 2 262.99 325.98 57.84 o
-1 13 2 1676.77 1627.10 92.77 o
0 13 2 439.51 408.81 57.55 o
1 13 2 1716.29 1515.47 108.23 o
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5 0 3 424.75 385.38 29.33 o
6 0 3 2149.17 2028.16 86.16 o
7 0 3 131.86 65.74 54.86 o
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-5 1 3 805.29 762.45 40.67 o
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