#------------------------------------------------------------------------------
#$Date: 2016-04-06 17:08:40 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181907 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/07/2240796.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_2240796
_cell_angle_alpha                73.901
_cell_angle_beta                 86.059
_cell_angle_gamma                83.549
_cell_length_a                   7.6057
_cell_length_b                   8.2463
_cell_length_c                   12.8657
_exptl_crystal_F_000             364.00
_reflns_d_resolution_high        0.7497
_cod_data_source_file            sj5462Isup2.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' JK599 in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            103.16
_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 1284.23 1138.72 33.84 o
2 0 0 7005.17 5695.11 74.78 o
3 0 0 902.32 915.03 11.70 o
4 0 0 204.37 265.88 4.08 o
5 0 0 163.27 155.88 2.19 o
6 0 0 63.63 81.79 3.96 o
7 0 0 316.41 311.73 4.19 o
8 0 0 89.93 86.10 4.33 o
9 0 0 26.12 32.45 1.33 o
-9 1 0 15.78 13.03 1.24 o
-8 1 0 17.40 15.44 0.97 o
-7 1 0 0.08 1.09 0.28 o
-6 1 0 24.36 24.70 0.70 o
-5 1 0 1.01 0.99 0.15 o
-4 1 0 473.38 521.86 5.85 o
-3 1 0 441.40 472.71 4.40 o
-2 1 0 3357.94 3209.06 55.32 o
-1 1 0 1512.86 1485.31 24.90 o
0 1 0 438.44 469.47 3.33 o
1 1 0 763.09 790.23 8.71 o
2 1 0 81.68 72.56 1.22 o
3 1 0 381.70 485.71 6.99 o
4 1 0 38.52 54.75 1.00 o
5 1 0 128.61 130.23 2.86 o
6 1 0 60.73 60.45 1.75 o
7 1 0 11.38 10.28 0.87 o
8 1 0 5.19 7.60 0.84 o
9 1 0 11.86 12.37 1.62 o
10 1 0 6.22 3.52 1.14 o
-9 2 0 2.37 2.95 0.76 o
-8 2 0 0.13 0.29 0.57 o
-7 2 0 55.80 58.97 1.88 o
-6 2 0 7.51 8.07 1.00 o
-5 2 0 154.24 161.90 2.94 o
-4 2 0 12.28 16.64 0.39 o
-3 2 0 73.09 82.73 1.04 o
-2 2 0 69.10 51.83 0.65 o
-1 2 0 0.23 4.58 0.18 o
0 2 0 1317.38 1346.08 12.21 o
1 2 0 716.60 769.72 6.64 o
2 2 0 1311.15 1393.31 17.16 o
3 2 0 1527.23 1596.65 17.35 o
4 2 0 47.58 49.50 0.76 o
5 2 0 1015.53 1002.90 10.94 o
6 2 0 33.04 30.38 1.18 o
7 2 0 241.79 222.32 4.74 o
8 2 0 0.22 0.03 0.37 o
9 2 0 38.36 35.01 2.28 o
-9 3 0 0.19 1.24 0.76 o
-8 3 0 57.79 57.65 2.95 o
-7 3 0 105.43 93.32 3.81 o
-5 3 0 1315.02 1275.73 15.64 o
-4 3 0 963.55 925.51 8.60 o
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-1 3 0 218.08 236.96 2.22 o
0 3 0 397.86 372.26 3.33 o
1 3 0 87.04 104.66 0.87 o
2 3 0 761.22 787.18 7.36 o
3 3 0 1601.97 1704.29 20.90 o
4 3 0 189.64 197.83 2.75 o
5 3 0 8.21 10.71 1.06 o
6 3 0 177.68 167.94 2.24 o
7 3 0 62.76 65.69 1.24 o
8 3 0 93.59 89.05 2.07 o
-8 4 0 130.09 142.88 5.52 o
-7 4 0 0.94 0.29 0.57 o
-6 4 0 132.85 133.70 2.67 o
-5 4 0 2145.56 2069.83 44.76 o
-4 4 0 0.29 0.69 0.30 o
-3 4 0 264.16 253.19 4.82 o
-2 4 0 49.04 35.51 0.45 o
-1 4 0 2622.87 2862.80 24.31 o
0 4 0 498.39 560.02 4.97 o
1 4 0 160.10 165.17 1.34 o
2 4 0 12.17 13.03 0.47 o
3 4 0 610.20 668.66 7.39 o
4 4 0 7.89 5.76 0.50 o
5 4 0 57.34 57.12 1.18 o
6 4 0 145.80 149.92 2.78 o
7 4 0 67.14 67.75 1.45 o
8 4 0 0.18 0.33 0.34 o
9 4 0 71.46 68.11 2.57 o
-8 5 0 42.12 38.05 2.85 o
-7 5 0 448.48 477.99 9.17 o
-6 5 0 19.56 18.41 1.16 o
-5 5 0 97.45 96.90 2.24 o
-4 5 0 39.04 35.22 1.07 o
-3 5 0 2.49 1.56 0.38 o
-2 5 0 111.08 99.21 1.26 o
-1 5 0 0.96 -0.05 0.13 o
0 5 0 55.64 64.25 0.93 o
1 5 0 216.09 210.20 2.02 o
2 5 0 329.97 328.53 3.94 o
3 5 0 218.82 189.76 2.69 o
4 5 0 475.66 489.76 9.45 o
5 5 0 338.53 332.29 5.37 o
6 5 0 59.23 61.19 1.56 o
7 5 0 247.81 239.08 5.08 o
8 5 0 78.55 77.15 3.23 o
9 5 0 83.81 83.14 3.42 o
-7 6 0 14.56 11.64 2.52 o
-6 6 0 51.54 55.31 3.85 o
-5 6 0 57.94 52.56 1.74 o
-4 6 0 23.70 25.66 1.03 o
-3 6 0 94.62 85.63 2.67 o
-2 6 0 5.47 7.97 0.37 o
-1 6 0 69.37 64.12 0.98 o
0 6 0 45.35 44.13 0.76 o
1 6 0 262.57 253.11 2.57 o
2 6 0 9.88 8.19 0.48 o
3 6 0 636.36 637.32 8.14 o
4 6 0 9.14 9.95 0.61 o
5 6 0 65.46 73.07 4.33 o
6 6 0 41.54 48.97 1.71 o
7 6 0 2.36 2.28 0.95 o
8 6 0 59.90 65.92 3.33 o
-6 7 0 155.04 175.72 3.73 o
-5 7 0 2.16 2.65 0.80 o
-4 7 0 122.19 125.29 2.92 o
-3 7 0 34.34 32.40 0.83 o
-2 7 0 872.35 814.52 8.36 o
-1 7 0 2.54 1.13 0.22 o
0 7 0 116.13 121.85 1.63 o
1 7 0 224.15 226.66 2.61 o
2 7 0 186.85 182.42 2.89 o
3 7 0 103.75 96.86 1.79 o
4 7 0 164.24 176.22 4.02 o
5 7 0 92.62 99.69 4.66 o
6 7 0 50.63 56.60 3.33 o
7 7 0 153.52 162.77 6.28 o
8 7 0 15.56 12.94 1.90 o
-5 8 0 3.46 5.27 1.26 o
-4 8 0 27.37 27.03 1.48 o
-3 8 0 11.25 9.79 0.97 o
-2 8 0 0.45 -0.08 0.30 o
-1 8 0 19.19 22.66 0.74 o
0 8 0 5.09 5.01 0.44 o
1 8 0 13.61 17.23 1.09 o
2 8 0 139.58 138.11 2.73 o
3 8 0 121.92 130.33 2.65 o
4 8 0 13.97 12.68 1.05 o
5 8 0 225.22 232.78 8.47 o
6 8 0 112.41 107.11 5.14 o
7 8 0 10.04 8.85 1.81 o
-4 9 0 1.37 1.43 1.05 o
-3 9 0 19.18 21.54 1.38 o
-2 9 0 3.70 4.48 0.63 o
-1 9 0 159.85 162.49 2.46 o
0 9 0 22.43 24.72 0.62 o
1 9 0 9.55 10.25 0.72 o
2 9 0 49.55 48.48 1.49 o
3 9 0 26.37 26.70 1.13 o
4 9 0 16.60 16.51 1.24 o
5 9 0 56.68 56.15 2.22 o
6 9 0 0.73 2.66 1.43 o
-2 10 0 92.73 96.65 3.23 o
-1 10 0 16.67 18.99 0.84 o
0 10 0 89.74 86.92 1.82 o
1 10 0 3.03 3.34 0.61 o
2 10 0 4.28 2.19 0.76 o
3 10 0 57.48 61.83 2.85 o
4 10 0 27.28 29.68 3.52 o
-3 -10 1 40.96 44.71 2.38 o
-2 -10 1 55.58 57.65 2.76 o
-1 -10 1 6.85 6.85 1.05 o
0 -10 1 0.45 0.09 0.31 o
1 -10 1 50.09 56.01 1.75 o
-5 -9 1 1.68 1.86 0.66 o
-4 -9 1 174.00 186.93 5.09 o
-3 -9 1 5.30 6.61 0.71 o
-2 -9 1 121.50 119.68 2.60 o
-1 -9 1 4.48 5.50 0.70 o
0 -9 1 125.87 126.73 2.32 o
1 -9 1 105.66 106.86 1.81 o
2 -9 1 3.86 3.01 0.42 o
3 -9 1 86.52 88.85 3.71 o
4 -9 1 1.88 4.19 1.14 o
-7 -8 1 1.55 1.62 1.14 o
-6 -8 1 61.33 49.85 3.52 o
-5 -8 1 189.25 182.17 7.32 o
-4 -8 1 18.60 17.42 1.10 o
-3 -8 1 75.04 74.46 1.82 o
-2 -8 1 25.73 28.15 2.15 o
-1 -8 1 4.83 3.69 0.33 o
0 -8 1 62.08 64.48 1.05 o
1 -8 1 134.83 125.92 1.98 o
2 -8 1 83.96 87.15 1.83 o
3 -8 1 12.42 8.56 0.91 o
4 -8 1 157.47 156.26 3.32 o
5 -8 1 0.00 0.10 0.67 o
-7 -7 1 0.13 -0.76 0.76 o
-6 -7 1 20.34 18.45 2.28 o
-5 -7 1 87.72 73.72 4.00 o
-4 -7 1 61.03 62.18 1.93 o
-3 -7 1 3.76 3.57 0.66 o
-2 -7 1 45.33 47.69 1.16 o
-1 -7 1 621.23 599.02 6.19 o
0 -7 1 75.49 65.82 1.06 o
1 -7 1 180.15 171.73 2.30 o
2 -7 1 235.52 205.09 2.51 o
3 -7 1 399.53 371.10 4.59 o
4 -7 1 8.00 8.19 0.73 o
5 -7 1 0.18 -0.24 0.81 o
6 -7 1 0.07 0.71 0.74 o
-8 -6 1 19.98 21.97 2.19 o
-7 -6 1 11.80 13.32 1.71 o
-6 -6 1 109.18 99.50 4.28 o
-5 -6 1 41.84 34.71 1.61 o
-4 -6 1 547.11 522.04 8.07 o
-3 -6 1 2.17 2.68 0.43 o
-2 -6 1 768.26 747.89 9.46 o
-1 -6 1 616.85 604.70 6.18 o
0 -6 1 73.02 72.13 1.04 o
1 -6 1 170.25 175.57 2.04 o
2 -6 1 223.27 194.19 2.34 o
3 -6 1 0.45 2.59 0.28 o
4 -6 1 196.10 187.24 3.68 o
5 -6 1 41.89 38.63 4.42 o
6 -6 1 54.17 57.40 2.26 o
7 -6 1 110.68 108.45 3.15 o
-9 -5 1 77.61 78.96 3.33 o
-8 -5 1 100.47 94.56 3.81 o
-7 -5 1 39.94 39.48 2.38 o
-6 -5 1 247.09 220.97 3.87 o
-5 -5 1 198.74 198.44 3.49 o
-4 -5 1 200.33 192.93 4.37 o
-3 -5 1 221.66 215.47 3.03 o
-2 -5 1 52.74 52.09 1.20 o
-1 -5 1 117.22 116.11 1.33 o
0 -5 1 16.31 17.64 0.42 o
1 -5 1 7.26 6.68 0.31 o
2 -5 1 137.60 148.83 1.73 o
3 -5 1 123.49 122.17 2.14 o
4 -5 1 69.18 69.74 1.54 o
5 -5 1 0.02 -0.17 0.40 o
6 -5 1 128.29 129.95 5.33 o
7 -5 1 6.27 6.73 0.81 o
8 -5 1 2.60 3.23 1.14 o
-9 -4 1 31.02 32.72 1.81 o
-8 -4 1 83.07 85.05 3.14 o
-7 -4 1 0.49 0.29 0.23 o
-6 -4 1 228.13 213.85 3.67 o
-5 -4 1 1.08 0.51 0.25 o
-4 -4 1 144.36 161.28 3.31 o
-3 -4 1 99.26 88.50 1.23 o
-2 -4 1 623.69 688.60 7.01 o
-1 -4 1 1339.51 1367.12 11.07 o
0 -4 1 162.65 157.99 1.63 o
1 -4 1 39.38 38.34 0.60 o
2 -4 1 88.38 101.94 1.51 o
3 -4 1 25.91 30.44 0.78 o
4 -4 1 665.17 660.44 8.40 o
5 -4 1 446.57 446.03 7.00 o
6 -4 1 112.20 118.00 4.47 o
7 -4 1 0.04 -0.57 0.57 o
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-6 -3 1 1397.10 1392.93 15.26 o
-5 -3 1 196.80 207.00 2.91 o
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2 -3 1 787.72 805.09 6.54 o
3 -3 1 258.68 260.51 2.68 o
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0 -2 1 446.40 465.85 4.03 o
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2 -2 1 1040.64 1086.18 10.04 o
3 -2 1 40.01 22.45 0.36 o
4 -2 1 34.55 36.10 0.64 o
5 -2 1 165.24 166.98 1.82 o
6 -2 1 2.17 4.49 0.54 o
7 -2 1 207.40 194.16 5.99 o
8 -2 1 2.41 1.71 0.67 o
9 -2 1 9.11 7.90 1.14 o
-9 -1 1 5.55 4.47 1.05 o
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-7 -1 1 2.86 4.14 0.61 o
-6 -1 1 3.91 3.84 0.50 o
-5 -1 1 278.47 286.56 5.51 o
-4 -1 1 338.93 352.20 5.29 o
-3 -1 1 1443.32 1406.89 17.32 o
-2 -1 1 3278.12 3072.36 81.68 o
-1 -1 1 3760.83 3354.39 39.83 o
0 -1 1 903.53 926.08 6.34 o
1 -1 1 12.16 15.57 0.24 o
2 -1 1 197.17 186.61 1.85 o
3 -1 1 1.01 1.08 0.13 o
4 -1 1 1121.11 1190.10 12.99 o
5 -1 1 286.99 276.84 3.04 o
6 -1 1 460.48 457.68 5.97 o
7 -1 1 18.34 17.07 0.95 o
8 -1 1 166.54 152.19 4.04 o
9 -1 1 5.39 6.56 0.95 o
-9 0 1 27.12 28.16 1.24 o
-8 0 1 56.76 48.81 1.95 o
-7 0 1 358.47 319.78 4.28 o
-6 0 1 75.61 73.08 1.19 o
-5 0 1 176.66 173.10 3.66 o
-4 0 1 64.77 72.98 1.43 o
-3 0 1 2914.08 3040.27 37.08 o
-2 0 1 1140.38 1257.39 16.98 o
-1 0 1 73.23 79.72 0.77 o
1 0 1 899.47 829.18 14.35 o
2 0 1 285.99 266.71 2.32 o
3 0 1 4218.87 3946.52 77.36 o
4 0 1 14.12 19.48 0.38 o
5 0 1 112.13 122.69 1.59 o
6 0 1 208.99 203.82 2.81 o
7 0 1 31.74 29.10 0.70 o
8 0 1 24.87 25.61 1.08 o
9 0 1 33.54 30.49 1.27 o
10 0 1 62.54 62.32 2.28 o
-9 1 1 16.89 14.27 1.24 o
-8 1 1 316.82 290.05 7.90 o
-7 1 1 46.30 34.84 1.26 o
-6 1 1 648.36 638.17 8.09 o
-5 1 1 30.72 34.33 0.76 o
-4 1 1 15.99 16.71 0.43 o
-3 1 1 764.41 742.65 6.88 o
-2 1 1 2.82 4.88 0.37 o
-1 1 1 696.17 677.75 5.84 o
0 1 1 1872.28 1792.87 24.03 o
1 1 1 523.28 509.12 5.60 o
2 1 1 221.22 217.95 2.44 o
3 1 1 14.33 18.96 0.51 o
4 1 1 490.90 574.98 7.22 o
5 1 1 6.51 9.77 1.59 o
6 1 1 63.90 57.23 1.95 o
7 1 1 20.15 18.56 0.45 o
8 1 1 139.85 136.91 2.28 o
9 1 1 133.59 131.44 2.96 o
10 1 1 23.51 29.59 2.66 o
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-8 2 1 155.39 162.48 5.23 o
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-6 2 1 26.92 30.10 1.21 o
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-4 2 1 38.95 39.23 0.63 o
-3 2 1 137.29 122.70 1.65 o
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-1 2 1 2278.97 2172.46 27.74 o
0 2 1 2245.44 2190.81 33.99 o
1 2 1 4460.94 4040.27 48.89 o
2 2 1 1882.08 2023.79 24.74 o
3 2 1 734.06 747.42 8.56 o
4 2 1 54.40 51.84 0.77 o
5 2 1 5.28 6.17 0.38 o
6 2 1 127.11 125.62 1.81 o
7 2 1 403.34 384.83 7.62 o
8 2 1 125.42 129.18 4.76 o
9 2 1 66.69 64.02 3.23 o
10 2 1 8.08 7.42 1.52 o
-9 3 1 21.18 18.74 1.90 o
-8 3 1 1.66 0.38 0.57 o
-7 3 1 3.88 2.81 0.57 o
-6 3 1 133.16 123.81 3.13 o
-5 3 1 19.59 22.10 0.59 o
-4 3 1 483.60 493.31 4.72 o
-3 3 1 97.76 107.67 1.37 o
-2 3 1 42.79 32.32 0.56 o
-1 3 1 25.69 31.67 0.46 o
0 3 1 625.99 675.37 6.25 o
1 3 1 154.42 171.27 1.35 o
2 3 1 29.24 31.05 0.51 o
3 3 1 206.13 213.59 2.99 o
4 3 1 20.36 19.95 0.54 o
5 3 1 3.57 3.70 0.30 o
6 3 1 22.33 24.66 0.61 o
7 3 1 67.16 55.09 1.01 o
8 3 1 251.20 252.20 4.26 o
9 3 1 0.17 0.36 0.26 o
-8 4 1 202.85 212.14 7.23 o
-7 4 1 3.63 5.04 1.14 o
-6 4 1 66.09 69.79 1.74 o
-5 4 1 453.95 450.85 7.09 o
-4 4 1 263.29 241.65 3.43 o
-3 4 1 543.55 527.70 5.58 o
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-1 4 1 16.73 24.05 0.59 o
0 4 1 91.27 73.17 0.90 o
1 4 1 443.40 494.75 4.09 o
2 4 1 2088.63 2085.71 19.00 o
3 4 1 173.87 170.46 2.08 o
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6 4 1 439.17 428.18 11.01 o
7 4 1 295.29 284.06 4.12 o
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9 4 1 110.67 109.67 3.81 o
-8 5 1 0.32 0.95 0.86 o
-7 5 1 29.18 27.42 2.24 o
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-5 5 1 4.23 3.95 0.50 o
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-3 5 1 3.28 4.03 0.47 o
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-1 5 1 429.02 453.64 4.82 o
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3 6 1 257.03 250.41 3.54 o
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5 6 1 0.02 0.33 0.43 o
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8 6 1 16.55 17.60 1.90 o
-6 7 1 24.62 27.73 2.16 o
-5 7 1 50.45 50.13 1.72 o
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-3 7 1 142.38 145.07 3.16 o
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-1 7 1 40.05 35.41 0.77 o
0 7 1 305.69 281.46 3.22 o
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3 7 1 149.78 147.72 2.44 o
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6 7 1 0.05 0.44 0.47 o
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8 7 1 18.03 20.45 2.19 o
-5 8 1 3.32 4.94 0.79 o
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0 8 1 21.84 26.80 0.74 o
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2 8 1 5.55 6.78 0.60 o
3 8 1 18.07 17.73 1.06 o
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5 8 1 1.34 1.05 1.05 o
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0 9 1 196.73 202.61 3.05 o
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3 9 1 0.03 -0.15 0.32 o
4 9 1 27.38 26.99 2.57 o
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