#------------------------------------------------------------------------------
#$Date: 2017-07-25 11:55:26 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199063 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108123.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_2108123
_cell_angle_alpha                68.516
_cell_angle_beta                 81.348
_cell_angle_gamma                86.090
_cell_length_a                   5.9807
_cell_length_b                   14.1390
_cell_length_c                   14.2774
_exptl_crystal_F_000             742.00
_reflns_d_resolution_high        0.8409
_cod_data_source_file            ao5024Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' 130904a_0m in P-1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            375.04
_shelx_f_squared_multiplier      1.000
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 1737.51 1541.09 40.39 o
2 0 0 74017.77 69866.45 1342.93 o
3 0 0 3469.68 3642.57 94.66 o
4 0 0 2383.87 2215.08 73.20 o
5 0 0 2819.22 2961.01 97.19 o
6 0 0 676.68 448.06 37.86 o
7 0 0 683.26 776.22 55.53 o
-7 1 0 1266.23 916.32 59.32 o
-6 1 0 267.11 277.67 32.82 o
-5 1 0 13029.66 12738.90 286.51 o
-4 1 0 1452.75 1512.06 58.06 o
-3 1 0 36841.57 37093.40 715.64 o
-2 1 0 41.86 90.87 11.36 o
-1 1 0 14909.82 14725.53 286.51 o
1 1 0 62346.85 55530.92 1057.68 o
2 1 0 18261.87 17687.80 347.09 o
3 1 0 19273.88 20215.89 403.89 o
4 1 0 7125.51 6931.74 166.60 o
5 1 0 788.91 622.24 40.39 o
6 1 0 3108.87 3198.29 109.81 o
7 1 0 113.27 17.67 11.60 o
-6 2 0 3671.89 3344.70 113.59 o
-5 2 0 161.21 142.62 22.72 o
-4 2 0 11915.98 11456.56 253.69 o
-3 2 0 4179.74 4314.04 108.55 o
-2 2 0 24001.07 23368.75 454.37 o
0 2 0 2285.66 2305.95 53.01 o
2 2 0 363.39 406.41 21.46 o
3 2 0 15357.62 14817.67 305.44 o
4 2 0 411.64 434.18 30.29 o
5 2 0 8211.92 8195.16 201.94 o
6 2 0 122.69 318.06 35.34 o
-6 3 0 1283.97 1171.28 63.11 o
-5 3 0 1186.68 1026.13 53.01 o
-4 3 0 2497.24 2598.77 83.30 o
-3 3 0 393.60 406.41 25.24 o
-2 3 0 7031.72 7113.49 159.03 o
-1 3 0 111.20 95.92 11.36 o
0 3 0 22109.27 21995.75 940.93 o
1 3 0 4841.88 4888.32 107.28 o
2 3 0 32919.50 31990.51 614.67 o
3 3 0 1.43 198.16 17.67 o
4 3 0 5836.38 6034.35 151.46 o
5 3 0 205.58 352.14 31.55 o
6 3 0 244.42 208.68 20.85 o
-6 4 0 6.82 -2.52 11.36 o
-5 4 0 2241.56 2204.98 84.56 o
-4 4 0 88.76 98.45 17.67 o
-3 4 0 8365.80 8644.73 139.65 o
-2 4 0 1522.84 1634.49 55.53 o
-1 4 0 21159.89 21399.61 285.28 o
0 4 0 364.00 425.61 17.67 o
1 4 0 8556.40 8394.18 120.24 o
2 4 0 460.30 411.85 14.86 o
3 4 0 1992.36 2135.56 68.16 o
4 4 0 1077.33 1156.13 53.01 o
5 4 0 23.47 45.03 9.82 o
6 4 0 330.67 454.26 28.40 o
-6 5 0 71.27 35.34 16.41 o
-5 5 0 9.89 18.93 12.62 o
-4 5 0 323.60 353.40 29.03 o
-3 5 0 463.12 527.58 34.08 o
-2 5 0 580.67 752.24 37.86 o
-1 5 0 2033.72 2055.62 39.10 o
0 5 0 1467.45 1483.73 30.63 o
1 5 0 3.31 12.76 3.94 o
2 5 0 307.02 268.45 12.37 o
3 5 0 395.36 371.07 16.68 o
4 5 0 97.27 117.38 20.19 o
5 5 0 855.53 1002.34 50.49 o
6 5 0 1.19 5.23 16.41 o
-6 6 0 114.26 190.58 31.55 o
-5 6 0 499.91 575.54 41.65 o
-4 6 0 216.57 291.56 29.03 o
-3 6 0 970.12 831.76 45.44 o
-2 6 0 1837.57 1913.32 40.57 o
-1 6 0 37.61 30.78 8.20 o
0 6 0 215.33 216.19 11.20 o
1 6 0 32.30 13.13 4.20 o
2 6 0 15.25 30.25 7.57 o
3 6 0 303.27 301.64 15.15 o
4 6 0 37.90 79.79 11.50 o
5 6 0 387.00 469.52 37.86 o
6 6 0 100.23 200.67 27.14 o
-6 7 0 300.70 281.46 36.60 o
-5 7 0 389.93 386.22 35.34 o
-4 7 0 928.40 904.96 53.01 o
-3 7 0 905.82 918.47 28.25 o
-2 7 0 1114.84 1067.15 28.95 o
-1 7 0 3388.17 3570.80 63.38 o
0 7 0 271.32 238.36 15.78 o
1 7 0 272.98 265.93 13.95 o
2 7 0 1824.34 1838.95 39.10 o
3 7 0 162.32 169.68 14.51 o
4 7 0 1187.16 1279.82 60.58 o
5 7 0 335.65 189.32 30.29 o
6 7 0 40.00 51.75 20.19 o
-5 8 0 133.69 198.16 30.29 o
-4 8 0 741.64 795.16 51.75 o
-3 8 0 115.05 155.24 25.24 o
-2 8 0 1858.85 1872.80 42.94 o
-1 8 0 721.29 600.16 39.13 o
0 8 0 6539.08 6983.32 143.25 o
1 8 0 2571.17 2410.50 61.85 o
2 8 0 921.85 957.97 46.70 o
3 8 0 359.28 377.38 31.55 o
4 8 0 48.87 137.57 23.98 o
5 8 0 4.18 3.79 13.88 o
6 8 0 14.30 118.64 27.77 o
-5 9 0 406.55 475.83 41.65 o
-4 9 0 533.43 624.77 46.70 o
-3 9 0 2326.44 2387.99 93.40 o
-2 9 0 3175.06 3367.49 65.99 o
-1 9 0 865.85 934.16 28.95 o
0 9 0 2184.60 2128.08 47.90 o
1 9 0 32.69 78.26 34.71 o
2 9 0 692.44 704.28 41.65 o
3 9 0 82.73 111.07 20.19 o
4 9 0 6.50 26.51 13.88 o
5 9 0 381.05 622.24 47.96 o
-5 10 0 639.57 677.78 51.75 o
-4 10 0 154.08 189.32 32.82 o
-3 10 0 942.69 1029.92 60.58 o
-2 10 0 113.78 117.77 12.02 o
-1 10 0 1717.42 1741.00 43.86 o
0 10 0 205.01 185.55 14.70 o
1 10 0 280.49 306.70 22.72 o
2 10 0 1403.20 1394.68 63.11 o
3 10 0 17.68 10.10 11.36 o
4 10 0 666.18 778.75 51.75 o
5 10 0 0.92 5.05 13.88 o
-4 11 0 9.46 18.93 17.67 o
-3 11 0 95.19 107.28 25.24 o
-2 11 0 4.48 -6.31 8.84 o
-1 11 0 81.84 63.11 10.50 o
0 11 0 34.10 49.74 25.24 o
1 11 0 388.89 333.16 20.92 o
2 11 0 267.23 273.89 32.82 o
3 11 0 1117.84 1220.50 64.37 o
4 11 0 34.76 68.16 20.19 o
5 11 0 59.65 53.01 22.72 o
-4 12 0 420.41 520.01 49.22 o
-3 12 0 971.36 868.36 60.58 o
-2 12 0 780.78 787.58 55.53 o
-1 12 0 411.53 410.87 23.35 o
0 12 0 10.93 8.68 8.84 o
1 12 0 511.19 554.11 26.98 o
2 12 0 1171.36 1055.16 59.32 o
3 12 0 4.12 22.72 15.15 o
4 12 0 188.98 111.07 26.51 o
-3 13 0 228.51 200.68 36.60 o
-2 13 0 2734.24 2865.09 117.38 o
-1 13 0 942.40 983.22 63.11 o
0 13 0 1147.62 1209.40 40.57 o
1 13 0 481.33 568.95 28.45 o
2 13 0 881.04 908.75 58.06 o
3 13 0 883.93 641.17 50.49 o
-3 14 0 1821.38 1779.63 94.66 o
-2 14 0 3460.65 3405.29 136.31 o
-1 14 0 706.07 797.68 60.58 o
0 14 0 4011.50 4180.99 117.38 o
1 14 0 142.32 150.20 19.09 o
2 14 0 1029.53 1056.42 66.89 o
3 14 0 119.56 122.43 26.51 o
-1 15 0 2586.73 2813.34 122.43 o
0 15 0 45.42 74.47 23.98 o
1 15 0 929.43 1091.76 69.42 o
2 15 0 2.57 1.26 15.15 o
-1 -15 1 121.24 92.14 27.77 o
0 -15 1 324.80 316.80 45.44 o
1 -15 1 63.28 122.43 30.29 o
-2 -14 1 211.24 244.86 36.60 o
-1 -14 1 934.23 973.12 64.37 o
0 -14 1 20.57 3.79 13.88 o
1 -14 1 529.12 555.35 53.01 o
2 -14 1 417.41 359.71 49.22 o
-3 -13 1 6.97 25.24 16.41 o
-2 -13 1 474.34 526.32 45.44 o
-1 -13 1 142.91 140.10 29.03 o
0 -13 1 2256.79 2261.23 59.01 o
1 -13 1 1712.05 1778.37 89.61 o
2 -13 1 2075.06 2125.46 102.23 o
3 -13 1 3070.56 2950.91 124.95 o
-4 -12 1 21.11 3.79 15.15 o
-3 -12 1 1312.55 1238.17 68.16 o
-2 -12 1 1068.19 1061.47 60.58 o
-1 -12 1 1470.84 1465.36 73.20 o
0 -12 1 6229.09 6153.90 112.20 o
1 -12 1 1607.65 1600.41 80.78 o
2 -12 1 10300.71 10146.44 267.58 o
3 -12 1 1871.90 1871.77 93.40 o
4 -12 1 4560.22 4716.66 165.34 o
-4 -11 1 889.71 937.78 60.58 o
-3 -11 1 4027.50 3502.47 119.90 o
-2 -11 1 5938.54 5482.79 157.77 o
-1 -11 1 8104.13 8405.93 217.09 o
0 -11 1 2237.36 2151.32 52.41 o
1 -11 1 5983.57 6056.13 181.75 o
2 -11 1 838.67 788.85 54.27 o
3 -11 1 8363.19 8161.08 225.93 o
4 -11 1 813.72 753.51 58.06 o
-5 -10 1 427.79 487.19 45.44 o
-4 -10 1 1380.29 1229.34 66.89 o
-3 -10 1 2.66 7.57 10.10 o
-2 -10 1 6385.58 6152.99 166.60 o
-1 -10 1 26.47 40.39 15.15 o
0 -10 1 16606.63 16813.48 244.58 o
1 -10 1 574.98 630.54 25.87 o
2 -10 1 11863.80 11974.04 290.30 o
3 -10 1 3386.07 3411.60 122.43 o
4 -10 1 6708.24 6727.27 199.42 o
5 -10 1 7453.17 7145.91 148.35 o
-5 -9 1 944.86 756.03 53.01 o
-4 -9 1 25.02 41.65 16.41 o
-3 -9 1 2764.13 2711.10 95.92 o
-2 -9 1 308.29 287.77 30.29 o
-1 -9 1 6624.28 6839.87 115.19 o
0 -9 1 7864.02 8149.31 178.59 o
1 -9 1 18279.05 18104.24 257.49 o
2 -9 1 11338.12 11493.16 275.15 o
3 -9 1 10667.38 11139.76 273.89 o
4 -9 1 9098.00 8976.43 238.55 o
5 -9 1 1065.85 1156.13 66.89 o
-5 -8 1 86.00 37.86 17.67 o
-4 -8 1 438.65 382.43 34.08 o
-3 -8 1 2563.54 2333.72 84.56 o
-2 -8 1 7673.11 7603.21 185.54 o
-1 -8 1 7164.88 7547.67 161.56 o
0 -8 1 14715.61 14898.59 213.31 o
1 -8 1 15573.20 15918.11 226.24 o
2 -8 1 2669.58 2773.06 55.56 o
3 -8 1 11762.34 11821.32 281.46 o
4 -8 1 36.90 30.29 15.15 o
5 -8 1 4186.32 4255.98 138.84 o
-6 -7 1 506.33 439.23 45.44 o
-5 -7 1 1073.54 971.86 58.06 o
-4 -7 1 745.21 641.17 42.91 o
-3 -7 1 1087.34 1157.39 54.27 o
-2 -7 1 6361.09 6549.33 106.02 o
-1 -7 1 6.24 26.45 5.35 o
0 -7 1 12351.88 12621.43 165.72 o
1 -7 1 483.65 523.52 18.16 o
2 -7 1 5237.16 5298.56 88.21 o
3 -7 1 1214.72 1255.84 60.58 o
4 -7 1 2310.60 2385.47 94.66 o
5 -7 1 1498.01 1530.99 71.94 o
6 -7 1 1243.98 1336.62 74.47 o
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-5 -6 1 949.00 1036.23 58.06 o
-4 -6 1 122.53 65.63 17.67 o
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0 -6 1 977.20 1028.40 19.51 o
1 -6 1 4396.48 4576.81 74.30 o
2 -6 1 3790.42 3819.27 82.04 o
3 -6 1 3807.52 3614.80 111.07 o
4 -6 1 4651.56 4632.10 96.34 o
5 -6 1 538.08 540.20 41.65 o
6 -6 1 1221.43 1445.16 74.47 o
-6 -5 1 78.05 80.19 14.71 o
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-4 -5 1 2.29 12.62 10.10 o
-3 -5 1 865.15 817.66 26.05 o
-2 -5 1 17.22 47.04 6.97 o
-1 -5 1 1421.85 1335.02 31.55 o
0 -5 1 198.64 249.91 11.20 o
1 -5 1 290.33 296.94 11.66 o
2 -5 1 601.77 593.93 18.16 o
3 -5 1 3.99 18.93 10.10 o
4 -5 1 151.34 159.03 22.72 o
5 -5 1 51.07 75.73 18.93 o
6 -5 1 149.47 150.20 27.77 o
-6 -4 1 192.17 391.40 25.84 o
-5 -4 1 15.46 36.44 10.60 o
-4 -4 1 1082.22 1312.47 37.86 o
-3 -4 1 560.05 598.26 32.82 o
-2 -4 1 34.35 75.86 7.24 o
-1 -4 1 20.97 16.13 3.94 o
0 -4 1 2065.41 2195.05 38.51 o
1 -4 1 135.38 161.92 19.56 o
2 -4 1 1226.32 1302.54 50.49 o
3 -4 1 582.63 633.60 36.60 o
4 -4 1 444.38 436.70 31.55 o
5 -4 1 622.78 559.13 40.39 o
6 -4 1 67.97 44.18 17.67 o
-6 -3 1 7.57 25.50 11.13 o
-5 -3 1 55.33 142.38 15.60 o
-4 -3 1 78.90 140.48 13.81 o
-3 -3 1 78.92 87.84 9.70 o
-2 -3 1 3297.82 3405.29 85.83 o
-1 -3 1 8545.35 8861.38 134.42 o
0 -3 1 3722.90 3665.29 74.47 o
1 -3 1 14980.66 15336.42 309.23 o
2 -3 1 707.19 687.87 32.82 o
3 -3 1 1933.80 2106.53 68.16 o
4 -3 1 212.45 193.11 22.72 o
5 -3 1 2.18 -3.79 8.84 o
6 -3 1 216.02 204.47 30.29 o
-6 -2 1 18.03 14.61 8.44 o
-5 -2 1 45.26 115.36 15.17 o
-4 -2 1 1492.45 1424.97 56.80 o
-3 -2 1 3.33 25.24 8.84 o
-2 -2 1 3515.08 3459.60 58.41 o
-1 -2 1 20.97 21.46 7.57 o
0 -2 1 1627.20 1600.41 42.91 o
1 -2 1 391.05 412.72 21.46 o
2 -2 1 1612.01 1772.06 55.53 o
3 -2 1 303.97 252.43 20.19 o
4 -2 1 242.31 251.17 23.98 o
5 -2 1 2282.53 2273.14 83.30 o
6 -2 1 47.15 119.90 23.98 o
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-5 -1 1 616.52 557.87 37.86 o
-4 -1 1 94.11 98.45 16.41 o
-3 -1 1 1499.75 1582.74 53.01 o
-2 -1 1 246.63 184.27 13.88 o
-1 -1 1 2942.22 2868.20 78.25 o
0 -1 1 998.92 1040.01 26.51 o
1 -1 1 386.72 448.23 12.40 o
2 -1 1 8473.38 8216.61 172.91 o
3 -1 1 65.40 100.97 15.15 o
4 -1 1 2917.86 3008.97 90.87 o
5 -1 1 14.43 -1.26 8.84 o
6 -1 1 562.49 536.41 40.39 o
7 -1 1 17.40 98.45 25.24 o
-6 0 1 64.56 150.20 26.51 o
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-4 0 1 0.60 1.26 6.31 o
-3 0 1 324.82 406.41 23.98 o
-2 0 1 56.52 64.37 8.84 o
-1 0 1 2948.67 3277.52 49.98 o
1 0 1 1212.53 1134.67 31.55 o
2 0 1 14.11 64.37 10.10 o
3 0 1 692.38 662.63 31.55 o
4 0 1 158.84 172.91 21.46 o
5 0 1 2.36 -2.52 7.57 o
6 0 1 40.60 114.86 23.98 o
7 0 1 250.07 359.71 41.65 o
-6 1 1 16.64 26.51 15.15 o
-5 1 1 1230.81 1205.36 55.53 o
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-3 1 1 36.71 36.60 8.84 o
-2 1 1 119.44 189.32 13.88 o
-1 1 1 302.76 315.54 12.62 o
1 1 1 50.12 30.29 5.05 o
2 1 1 447.53 499.81 22.72 o
3 1 1 241.38 246.12 18.93 o
4 1 1 1723.99 1702.64 61.85 o
5 1 1 101.49 128.74 21.46 o
6 1 1 624.85 732.05 47.96 o
7 1 1 127.49 242.33 36.60 o
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-5 2 1 552.70 699.23 41.65 o
-4 2 1 373.30 371.07 27.77 o
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1 2 1 4935.32 5063.92 83.30 o
2 2 1 1019.94 1148.56 37.86 o
3 2 1 3163.70 3059.46 84.56 o
4 2 1 1.88 3.79 7.57 o
5 2 1 1102.47 1175.06 56.80 o
6 2 1 88.54 40.39 17.67 o
7 2 1 72.42 124.95 27.77 o
-6 3 1 1475.07 1820.02 78.25 o
-5 3 1 148.93 252.43 27.77 o
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-2 3 1 10781.76 10528.87 219.61 o
0 3 1 9099.78 9201.09 170.39 o
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2 3 1 4274.11 4167.63 98.45 o
3 3 1 3632.27 3935.39 103.50 o
4 3 1 197.43 219.61 23.98 o
5 3 1 2047.11 1730.41 70.68 o
6 3 1 43.05 36.60 16.41 o
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-1 7 1 10937.33 11187.23 256.85 o
0 7 1 8070.29 7749.40 117.52 o
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2 7 1 20192.12 20475.05 230.46 o
3 7 1 124.25 168.17 12.60 o
4 7 1 14193.53 14169.92 287.77 o
5 7 1 329.65 219.61 30.29 o
6 7 1 1223.11 1045.06 63.11 o
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0 8 1 4465.08 4801.32 102.87 o
1 8 1 16080.86 15250.81 217.61 o
2 8 1 455.68 444.75 20.47 o
3 8 1 6785.44 6809.31 171.65 o
4 8 1 4693.95 4835.31 141.36 o
5 8 1 3044.01 2727.51 103.50 o
6 8 1 289.88 283.98 39.13 o
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2 9 1 8411.46 8204.47 133.94 o
3 9 1 264.54 223.40 27.77 o
4 9 1 484.47 382.43 35.34 o
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