#------------------------------------------------------------------------------
#$Date: 2016-04-06 17:07:28 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181906 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/06/2240601.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_2240601
_cell_angle_alpha                104.554
_cell_angle_beta                 90.983
_cell_angle_gamma                90.134
_cell_length_a                   8.1882
_cell_length_b                   10.4987
_cell_length_c                   10.9594
_exptl_crystal_F_000             372.00
_reflns_d_resolution_high        0.8409
_cod_data_source_file            su5106IIsup3.hkl
_cod_data_source_block           II
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' ASP SR 454 in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            108.57
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
1 0 0 880.18 854.75 10.44 o
2 0 0 3311.51 3300.27 15.95 o
3 0 0 34.38 26.03 0.32 o
4 0 0 26.44 21.56 0.37 o
5 0 0 221.24 224.73 2.00 o
6 0 0 98.02 100.72 1.85 o
7 0 0 230.30 224.20 3.72 o
8 0 0 6.73 5.50 0.77 o
9 0 0 10.86 10.00 0.87 o
-9 1 0 0.99 1.09 0.65 o
-8 1 0 22.87 26.18 1.39 o
-7 1 0 643.45 623.35 5.02 o
-6 1 0 82.55 74.52 0.94 o
-5 1 0 11.21 9.18 0.32 o
-4 1 0 1.31 5.21 0.22 o
-3 1 0 271.32 283.35 1.63 o
-2 1 0 1136.19 1170.78 5.67 o
-1 1 0 43.80 47.55 0.36 o
0 1 0 2442.12 1431.98 20.15 o
1 1 0 123.66 136.78 0.86 o
2 1 0 1675.75 1775.91 8.53 o
3 1 0 92.49 91.09 1.10 o
4 1 0 1406.35 1395.58 11.03 o
5 1 0 7.83 4.97 0.43 o
6 1 0 168.01 158.11 2.40 o
7 1 0 39.60 41.58 1.57 o
8 1 0 15.64 16.59 1.21 o
9 1 0 17.88 19.92 1.18 o
-9 2 0 17.80 16.81 1.66 o
-8 2 0 33.80 36.22 1.03 o
-7 2 0 286.86 302.37 3.36 o
-6 2 0 18.71 14.04 0.47 o
-5 2 0 0.13 0.21 0.15 o
-4 2 0 162.69 194.90 1.43 o
-3 2 0 1544.70 1604.38 7.97 o
-2 2 0 504.46 480.77 2.68 o
-1 2 0 0.56 1.45 0.11 o
0 2 0 74.09 68.76 0.65 o
1 2 0 0.28 1.05 0.19 o
2 2 0 4931.95 4876.93 26.44 o
3 2 0 34.55 31.87 0.34 o
4 2 0 395.79 377.80 4.10 o
5 2 0 395.23 382.83 3.84 o
6 2 0 299.35 294.50 3.72 o
7 2 0 46.15 44.43 1.21 o
8 2 0 18.99 20.06 1.11 o
9 2 0 76.15 78.01 1.97 o
-9 3 0 9.79 9.35 0.77 o
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-7 3 0 6.76 9.12 0.62 o
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-5 3 0 13.36 18.17 0.46 o
-4 3 0 40.65 36.47 0.60 o
-3 3 0 287.67 328.79 1.98 o
-2 3 0 79.81 88.27 0.70 o
-1 3 0 1524.86 1533.53 7.62 o
0 3 0 1505.26 1483.08 7.09 o
1 3 0 2146.85 2267.73 11.63 o
2 3 0 274.78 275.92 1.64 o
3 3 0 3171.51 3252.18 20.15 o
4 3 0 78.10 97.95 0.88 o
5 3 0 266.33 269.10 4.17 o
6 3 0 5.66 9.19 1.28 o
7 3 0 52.14 52.66 1.55 o
8 3 0 20.12 16.11 0.95 o
9 3 0 26.42 23.08 1.44 o
-9 4 0 2.80 2.75 0.59 o
-8 4 0 120.43 117.30 2.05 o
-7 4 0 43.01 41.92 1.20 o
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-5 4 0 204.93 210.23 1.77 o
-4 4 0 406.74 397.21 3.41 o
-3 4 0 43.26 56.40 0.78 o
-2 4 0 521.78 506.15 2.89 o
-1 4 0 376.48 352.02 2.31 o
0 4 0 187.66 215.88 1.40 o
1 4 0 331.43 368.15 2.01 o
2 4 0 1266.35 1333.92 6.56 o
3 4 0 154.79 124.86 1.00 o
4 4 0 375.62 354.15 2.80 o
5 4 0 185.68 176.54 1.45 o
6 4 0 222.20 213.34 3.12 o
7 4 0 10.72 9.61 0.82 o
8 4 0 3.10 3.37 0.61 o
9 4 0 5.37 5.73 0.74 o
-8 5 0 39.04 40.40 1.85 o
-7 5 0 49.22 51.42 1.37 o
-6 5 0 98.91 97.15 1.56 o
-5 5 0 188.59 184.79 1.92 o
-4 5 0 385.78 379.87 3.40 o
-3 5 0 132.15 125.32 1.30 o
-2 5 0 42.44 42.01 0.67 o
-1 5 0 1.16 1.13 0.23 o
0 5 0 55.92 53.34 0.69 o
1 5 0 478.60 521.93 3.06 o
2 5 0 979.02 1022.10 5.80 o
3 5 0 183.71 188.50 1.39 o
4 5 0 352.15 351.60 2.89 o
5 5 0 28.40 29.62 0.72 o
6 5 0 45.16 42.67 0.75 o
7 5 0 180.73 170.83 4.30 o
8 5 0 79.50 80.76 1.95 o
-8 6 0 18.77 21.86 1.08 o
-7 6 0 30.26 32.65 1.19 o
-6 6 0 13.47 10.96 0.67 o
-5 6 0 92.77 94.31 1.81 o
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-3 6 0 89.79 86.22 1.19 o
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-1 6 0 21.30 25.06 0.52 o
0 6 0 691.91 728.24 4.98 o
1 6 0 95.72 98.09 0.90 o
2 6 0 218.96 211.72 1.56 o
3 6 0 68.35 63.34 0.74 o
4 6 0 49.19 45.68 0.76 o
5 6 0 293.64 289.57 2.92 o
6 6 0 9.08 7.80 0.49 o
7 6 0 0.25 0.02 0.54 o
8 6 0 17.30 16.78 1.29 o
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-4 7 0 17.30 18.00 0.77 o
-3 7 0 0.49 0.40 0.27 o
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-1 7 0 23.57 22.83 0.56 o
0 7 0 0.07 0.10 0.18 o
1 7 0 98.81 92.70 1.19 o
2 7 0 138.10 135.10 1.19 o
3 7 0 23.94 23.07 0.50 o
4 7 0 187.14 192.21 1.98 o
5 7 0 70.44 70.54 1.21 o
6 7 0 20.02 24.14 1.57 o
7 7 0 45.80 45.58 1.50 o
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-6 8 0 2.33 2.12 0.51 o
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-3 8 0 3.32 2.62 0.39 o
-2 8 0 21.09 19.67 0.82 o
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0 8 0 4.06 4.78 0.43 o
1 8 0 24.65 22.71 0.53 o
2 8 0 267.66 255.61 2.01 o
3 8 0 29.10 34.98 0.84 o
4 8 0 13.50 13.92 0.75 o
5 8 0 4.76 5.09 0.55 o
6 8 0 13.80 11.63 0.93 o
7 8 0 27.10 27.81 1.23 o
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-5 9 0 15.49 14.59 1.05 o
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-3 9 0 0.10 0.26 0.37 o
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-1 9 0 38.93 38.80 0.92 o
0 9 0 24.01 25.49 0.70 o
1 9 0 29.67 23.55 1.11 o
2 9 0 1.56 0.77 0.31 o
3 9 0 6.09 4.35 0.46 o
4 9 0 22.87 25.00 2.06 o
5 9 0 24.77 26.52 1.20 o
6 9 0 13.77 17.84 1.23 o
-5 10 0 0.46 -0.12 0.70 o
-4 10 0 5.04 4.86 0.80 o
-3 10 0 3.34 3.64 0.64 o
-2 10 0 15.29 17.75 0.83 o
-1 10 0 29.65 30.37 1.08 o
0 10 0 73.47 70.10 1.47 o
1 10 0 0.74 0.21 0.48 o
2 10 0 13.53 13.79 0.91 o
3 10 0 4.89 4.65 0.80 o
4 10 0 8.23 5.69 0.86 o
5 10 0 17.46 20.57 1.34 o
-4 11 0 32.79 31.90 1.43 o
-3 11 0 1.17 1.34 0.60 o
-2 11 0 11.71 13.87 1.28 o
-1 11 0 1.01 1.63 0.62 o
0 11 0 1.26 2.00 0.58 o
1 11 0 40.95 38.82 1.83 o
2 11 0 37.20 42.10 1.56 o
3 11 0 3.17 4.00 0.81 o
-1 12 0 2.40 1.90 0.88 o
0 12 0 3.99 4.67 1.01 o
1 12 0 6.24 3.87 1.02 o
-2 -12 1 1.37 0.30 0.68 o
-1 -12 1 10.47 11.75 1.45 o
0 -12 1 8.19 6.23 1.12 o
1 -12 1 0.09 -1.04 0.72 o
2 -12 1 3.97 4.80 0.92 o
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-3 -11 1 7.78 4.42 0.88 o
-2 -11 1 0.00 -0.71 0.47 o
-1 -11 1 21.68 25.34 1.20 o
0 -11 1 11.89 11.58 0.89 o
1 -11 1 10.71 7.34 0.74 o
2 -11 1 11.79 13.86 0.95 o
3 -11 1 11.25 13.04 0.98 o
4 -11 1 14.75 13.96 1.05 o
-5 -10 1 0.79 0.92 0.56 o
-4 -10 1 34.24 36.33 1.78 o
-3 -10 1 36.24 32.41 1.35 o
-2 -10 1 2.05 2.09 0.44 o
-1 -10 1 8.25 10.04 0.57 o
0 -10 1 0.02 -0.45 0.30 o
1 -10 1 161.41 151.07 2.02 o
2 -10 1 5.15 5.25 0.60 o
3 -10 1 3.46 2.04 0.80 o
4 -10 1 14.97 14.54 0.98 o
5 -10 1 0.74 0.29 0.59 o
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-5 -9 1 17.37 16.42 0.99 o
-4 -9 1 6.76 4.97 0.62 o
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0 -9 1 14.78 11.05 0.56 o
1 -9 1 79.93 77.08 1.32 o
2 -9 1 0.70 0.35 0.33 o
3 -9 1 208.08 210.08 2.70 o
4 -9 1 25.88 22.52 1.66 o
5 -9 1 143.86 146.65 2.77 o
6 -9 1 0.38 0.19 0.65 o
-7 -8 1 2.35 2.59 0.83 o
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-5 -8 1 61.83 61.50 1.37 o
-4 -8 1 32.80 32.58 1.05 o
-3 -8 1 18.87 18.52 0.57 o
-2 -8 1 60.95 60.38 0.78 o
-1 -8 1 0.14 -0.02 0.19 o
0 -8 1 53.14 55.74 0.93 o
1 -8 1 1.64 0.19 0.25 o
2 -8 1 14.32 13.49 0.55 o
3 -8 1 118.14 118.41 1.60 o
4 -8 1 45.66 47.89 1.02 o
5 -8 1 131.06 135.86 2.18 o
6 -8 1 35.51 40.62 1.49 o
7 -8 1 38.28 42.11 1.67 o
-8 -7 1 0.68 0.80 0.83 o
-7 -7 1 1.47 2.24 0.76 o
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-3 -7 1 83.64 85.58 0.96 o
-2 -7 1 198.82 200.33 1.53 o
-1 -7 1 327.06 344.37 2.35 o
0 -7 1 390.10 387.02 3.02 o
1 -7 1 15.54 22.82 0.69 o
2 -7 1 8.57 8.54 0.43 o
3 -7 1 56.07 54.92 1.00 o
4 -7 1 9.20 6.29 0.46 o
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0 -6 1 395.26 421.12 2.79 o
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-5 -4 1 51.50 50.79 0.74 o
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-2 -4 1 379.53 401.50 2.13 o
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1 -4 1 12.11 7.90 0.33 o
2 -4 1 1366.75 1367.41 6.49 o
3 -4 1 32.27 39.73 0.59 o
4 -4 1 6.51 4.34 0.27 o
5 -4 1 414.00 389.64 2.82 o
6 -4 1 630.25 616.92 4.46 o
7 -4 1 4.94 5.65 0.63 o
8 -4 1 13.69 13.34 0.92 o
9 -4 1 81.41 92.76 2.08 o
-9 -3 1 47.20 48.17 1.61 o
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-7 -3 1 0.37 -0.22 0.33 o
-6 -3 1 8.44 4.66 0.53 o
-5 -3 1 331.23 311.81 3.23 o
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-3 -3 1 1505.83 1607.69 7.79 o
-2 -3 1 760.08 795.48 3.85 o
-1 -3 1 1531.09 1566.83 7.18 o
0 -3 1 40.56 48.63 0.46 o
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2 -3 1 45.89 56.70 0.54 o
3 -3 1 145.96 128.50 0.93 o
4 -3 1 147.69 149.64 1.30 o
5 -3 1 11.49 7.66 0.36 o
6 -3 1 245.48 238.53 2.12 o
7 -3 1 55.35 51.43 1.36 o
8 -3 1 0.41 0.24 0.34 o
9 -3 1 21.38 22.05 1.03 o
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-7 -2 1 2.92 1.93 0.51 o
-6 -2 1 85.34 80.13 2.32 o
-5 -2 1 69.63 59.47 1.62 o
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-3 -2 1 572.42 617.81 3.13 o
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0 -2 1 136.07 118.81 0.76 o
1 -2 1 1657.95 1725.23 12.67 o
2 -2 1 979.96 978.60 4.57 o
3 -2 1 949.85 999.94 5.04 o
4 -2 1 65.31 84.58 0.77 o
5 -2 1 186.84 195.94 1.68 o
6 -2 1 59.46 60.84 0.94 o
7 -2 1 55.17 54.42 1.48 o
8 -2 1 45.86 40.30 1.43 o
9 -2 1 12.05 14.63 1.87 o
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1 -1 1 3653.11 3509.86 18.09 o
2 -1 1 1710.99 1824.09 8.65 o
3 -1 1 6.67 10.41 0.21 o
4 -1 1 294.73 269.10 2.04 o
5 -1 1 664.57 661.67 4.92 o
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7 -1 1 3.08 3.40 0.58 o
8 -1 1 85.18 84.96 1.48 o
9 -1 1 99.02 108.81 2.46 o
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-3 0 1 111.09 112.66 0.82 o
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-1 0 1 3525.66 3358.78 17.46 o
0 0 1 1523.54 523.85 19.67 o
1 0 1 2055.88 2032.02 11.41 o
2 0 1 167.59 166.89 0.99 o
3 0 1 302.77 317.04 1.93 o
4 0 1 172.76 160.25 1.89 o
5 0 1 71.70 74.31 1.01 o
6 0 1 5.21 4.32 0.26 o
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8 0 1 128.68 131.19 2.52 o
9 0 1 108.75 117.58 2.52 o
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-4 1 1 36.58 37.41 0.51 o
-3 1 1 103.81 107.31 0.80 o
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-1 1 1 11.66 18.90 0.41 o
0 1 1 16.49 18.83 0.28 o
1 1 1 331.68 389.33 2.07 o
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3 1 1 128.49 114.24 0.84 o
4 1 1 36.38 44.52 0.46 o
5 1 1 78.10 82.86 0.88 o
6 1 1 23.35 20.09 0.82 o
7 1 1 73.97 75.30 1.55 o
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5 5 1 200.21 189.96 2.02 o
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