#------------------------------------------------------------------------------
#$Date: 2019-02-02 06:03:44 +0200 (Sat, 02 Feb 2019) $
#$Revision: 213446 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/1/55/05/1550540.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_1550540
_cell_angle_alpha                90.000
_cell_angle_beta                 101.276
_cell_angle_gamma                90.000
_cell_length_a                   10.0870
_cell_length_b                   7.3489
_cell_length_c                   19.4422
_exptl_crystal_F_000             920.00
_reflns_d_resolution_high        0.7793
_cod_data_source_file            su4170Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' p21n in P2(1)/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            371.68
_shelx_f_squared_multiplier      1.000
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 24105.50 23776.50 879.02 o
4 0 0 1175.88 1140.87 123.63 o
6 0 0 17180.70 15157.44 559.17 o
8 0 0 2064.14 1862.69 113.94 o
10 0 0 2379.94 2031.78 161.54 o
12 0 0 3.88 -11.96 54.28 o
1 1 0 6458.46 6604.53 183.64 o
2 1 0 40686.93 40950.05 1426.42 o
3 1 0 766.25 650.31 41.51 o
4 1 0 50958.08 50145.13 1342.40 o
5 1 0 2152.45 1994.45 78.60 o
6 1 0 6038.16 5709.27 185.24 o
7 1 0 168.37 185.19 39.32 o
8 1 0 204.68 164.85 40.09 o
9 1 0 547.87 473.97 47.85 o
10 1 0 3991.99 3947.50 200.42 o
11 1 0 10.38 -40.46 40.46 o
12 1 0 1500.85 1540.84 84.68 o
0 2 0 91898.07 98292.45 4116.07 o
1 2 0 20292.68 21824.41 553.26 o
2 2 0 10608.99 10891.85 305.68 o
3 2 0 3550.40 3563.85 113.82 o
4 2 0 282.21 294.95 30.79 o
5 2 0 6308.92 5993.39 189.35 o
6 2 0 9962.83 9556.65 272.06 o
7 2 0 250.62 216.88 43.73 o
8 2 0 5038.52 4974.78 154.41 o
9 2 0 230.34 136.41 40.95 o
10 2 0 1519.55 1407.08 118.30 o
11 2 0 939.58 1025.35 72.39 o
12 2 0 15.01 21.54 43.75 o
1 3 0 22285.46 22877.03 583.10 o
2 3 0 9536.37 9917.91 281.36 o
3 3 0 8620.32 8633.76 249.77 o
4 3 0 15172.91 14744.01 413.71 o
5 3 0 1355.22 1474.41 67.48 o
6 3 0 5388.89 5118.05 196.41 o
7 3 0 2635.95 2568.60 117.26 o
8 3 0 226.09 157.64 47.92 o
9 3 0 3288.28 3412.68 132.42 o
10 3 0 773.89 810.19 62.53 o
11 3 0 25.72 18.78 45.54 o
12 3 0 620.57 656.62 67.63 o
0 4 0 4176.48 4453.65 213.06 o
1 4 0 5431.17 5505.21 154.40 o
2 4 0 3177.52 3188.52 108.05 o
3 4 0 19309.54 19691.98 550.01 o
4 4 0 2428.15 2383.80 89.99 o
5 4 0 10357.95 9952.69 286.96 o
6 4 0 3439.03 3302.27 121.74 o
7 4 0 570.16 649.76 64.32 o
8 4 0 1542.30 1508.70 80.71 o
9 4 0 684.51 676.21 58.61 o
10 4 0 246.12 291.23 47.98 o
11 4 0 1198.14 1423.26 81.69 o
1 5 0 14331.74 14516.55 380.10 o
2 5 0 629.56 660.26 49.27 o
3 5 0 1824.62 1883.78 86.38 o
4 5 0 622.82 625.13 65.84 o
5 5 0 1663.98 1623.85 74.46 o
6 5 0 813.42 908.74 62.39 o
7 5 0 7342.51 7164.77 254.95 o
8 5 0 132.17 137.93 46.71 o
9 5 0 2637.56 2812.13 117.40 o
10 5 0 3.19 -4.96 42.29 o
0 6 0 769.08 685.07 88.06 o
1 6 0 1451.21 1495.61 79.46 o
2 6 0 272.20 233.61 37.90 o
3 6 0 13796.42 13566.82 415.93 o
4 6 0 107.69 133.84 43.47 o
5 6 0 4775.90 4956.94 185.90 o
6 6 0 117.79 231.19 56.50 o
7 6 0 759.95 804.56 76.33 o
8 6 0 8.32 -26.06 41.08 o
9 6 0 260.64 270.89 50.76 o
1 7 0 4811.95 4700.89 150.05 o
2 7 0 221.12 218.67 45.74 o
3 7 0 303.45 303.92 50.51 o
4 7 0 478.22 472.07 50.09 o
5 7 0 542.35 508.21 52.20 o
6 7 0 266.50 398.76 53.84 o
7 7 0 3139.08 3145.01 146.85 o
8 7 0 9.67 5.96 45.71 o
0 8 0 629.36 513.66 77.84 o
1 8 0 280.22 226.90 43.49 o
2 8 0 729.00 741.51 63.74 o
3 8 0 2772.18 2959.88 243.25 o
4 8 0 41.34 46.51 39.76 o
5 8 0 1501.35 1636.40 95.91 o
6 8 0 234.41 294.73 55.58 o
1 9 0 734.60 817.73 85.49 o
2 9 0 577.39 670.76 58.48 o
3 9 0 140.25 106.31 50.84 o
-11 0 1 30.09 27.74 58.00 o
-9 0 1 3706.70 3309.46 264.59 o
-7 0 1 7632.76 6729.11 266.69 o
-5 0 1 12828.40 12008.50 446.77 o
-3 0 1 2947.16 3068.65 144.40 o
-1 0 1 77414.66 57125.14 2616.39 o
1 0 1 138143.02 157514.31 4240.82 o
3 0 1 45107.73 44265.43 1596.35 o
5 0 1 3293.04 3211.64 137.07 o
7 0 1 11619.82 9459.11 724.56 o
9 0 1 7491.66 7049.98 502.20 o
11 0 1 326.20 371.36 67.31 o
-12 1 1 10.94 -24.68 43.92 o
-11 1 1 2523.72 2383.59 117.39 o
-10 1 1 2.65 -42.16 42.16 o
-9 1 1 3686.99 3444.62 143.13 o
-8 1 1 496.05 416.83 41.11 o
-7 1 1 511.17 523.66 41.28 o
-6 1 1 243.58 174.69 35.12 o
-5 1 1 34419.59 31389.99 794.53 o
-4 1 1 594.47 608.06 54.11 o
-3 1 1 47409.10 44677.07 1300.55 o
-2 1 1 54.62 13.82 31.07 o
-1 1 1 25118.81 26467.78 823.37 o
0 1 1 8651.35 8516.57 195.16 o
1 1 1 3509.43 3789.77 122.94 o
2 1 1 6843.67 7340.37 189.79 o
3 1 1 14920.19 15012.96 409.49 o
4 1 1 2275.97 2249.81 90.64 o
5 1 1 36498.41 35695.25 1131.35 o
6 1 1 2100.03 2087.03 81.90 o
7 1 1 3084.78 2876.66 109.70 o
8 1 1 686.88 627.02 60.44 o
9 1 1 896.20 861.17 61.84 o
10 1 1 290.69 251.88 47.12 o
11 1 1 2429.22 2561.89 146.67 o
12 1 1 2.19 -21.20 44.50 o
-12 2 1 205.20 165.07 48.37 o
-11 2 1 0.80 -45.33 45.33 o
-10 2 1 1663.16 1688.37 83.25 o
-9 2 1 1211.35 1283.49 66.90 o
-8 2 1 60.85 59.50 38.85 o
-7 2 1 12895.47 12124.07 341.37 o
-6 2 1 1049.73 971.80 66.99 o
-5 2 1 8802.95 8221.47 236.06 o
-4 2 1 22605.92 22082.40 594.01 o
-3 2 1 2817.24 2759.12 92.67 o
-2 2 1 7451.38 7720.55 202.79 o
-1 2 1 102379.99 106310.82 2496.60 o
0 2 1 25166.21 26571.78 722.78 o
1 2 1 35876.04 38113.03 1038.16 o
2 2 1 1324.47 1412.37 63.07 o
3 2 1 7333.59 7810.43 225.18 o
4 2 1 5684.59 5758.13 186.51 o
5 2 1 2365.36 2272.02 84.11 o
6 2 1 735.39 685.41 71.12 o
7 2 1 4690.68 4642.34 145.86 o
8 2 1 96.41 94.86 55.75 o
9 2 1 4689.70 4662.79 180.53 o
10 2 1 1085.61 1084.39 76.30 o
11 2 1 564.88 602.21 59.51 o
12 2 1 360.79 407.44 53.40 o
-12 3 1 91.76 148.49 51.90 o
-11 3 1 1191.61 1249.72 77.71 o
-10 3 1 98.99 102.18 45.20 o
-9 3 1 1434.93 1390.85 78.08 o
-8 3 1 6903.64 7032.03 228.11 o
-7 3 1 37.68 -34.35 34.35 o
-6 3 1 7199.65 6976.36 224.78 o
-5 3 1 7735.62 7267.51 251.34 o
-4 3 1 125.95 168.43 35.63 o
-3 3 1 17226.80 17300.13 481.19 o
-2 3 1 6463.92 6700.33 181.47 o
-1 3 1 2642.78 2700.21 84.71 o
0 3 1 14794.02 14495.33 372.99 o
1 3 1 339.89 379.74 39.06 o
2 3 1 12750.01 13711.04 384.55 o
3 3 1 17305.15 17422.17 485.75 o
4 3 1 3901.10 3933.08 127.22 o
5 3 1 10760.19 10107.60 287.38 o
6 3 1 3352.70 3181.53 120.15 o
7 3 1 3607.28 3521.25 130.93 o
8 3 1 4256.38 4528.93 175.93 o
9 3 1 152.15 160.91 46.90 o
10 3 1 1104.66 1118.44 69.85 o
11 3 1 682.40 758.20 63.64 o
-11 4 1 248.93 230.70 58.51 o
-10 4 1 1681.07 1816.70 92.62 o
-9 4 1 351.37 347.08 50.61 o
-8 4 1 355.37 321.04 49.58 o
-7 4 1 5852.89 5527.72 185.05 o
-6 4 1 2696.96 2554.76 103.73 o
-5 4 1 1537.88 1468.85 90.59 o
-4 4 1 21488.07 21406.29 597.11 o
-3 4 1 3528.53 3700.09 122.02 o
-2 4 1 19528.03 20176.45 518.66 o
-1 4 1 5714.61 5796.97 161.25 o
0 4 1 3438.20 3522.83 138.66 o
1 4 1 4918.79 4817.29 148.74 o
2 4 1 3436.60 3616.14 119.01 o
3 4 1 1557.81 1707.48 75.23 o
4 4 1 12552.76 12473.05 355.89 o
5 4 1 714.56 672.72 54.17 o
6 4 1 4822.51 4583.04 158.91 o
7 4 1 1563.76 1500.19 87.47 o
8 4 1 36.27 10.09 48.93 o
9 4 1 368.86 312.02 49.87 o
10 4 1 1120.96 1247.63 76.29 o
11 4 1 153.15 174.16 48.46 o
-10 5 1 471.08 499.61 51.92 o
-9 5 1 69.25 -19.59 47.14 o
-8 5 1 5194.60 5190.21 176.80 o
-7 5 1 40.78 39.49 44.82 o
-6 5 1 6244.45 6034.57 197.67 o
-5 5 1 61.12 51.62 40.59 o
-4 5 1 855.96 834.24 59.84 o
-3 5 1 1147.90 1196.76 75.87 o
-2 5 1 6801.22 7036.92 207.77 o
-1 5 1 187.93 236.64 39.46 o
0 5 1 12443.44 12137.50 345.15 o
1 5 1 107.33 101.66 34.81 o
2 5 1 14201.95 14101.11 399.48 o
3 5 1 3242.84 3172.05 118.94 o
4 5 1 714.33 683.69 61.21 o
5 5 1 228.42 220.07 40.40 o
6 5 1 2163.95 2077.37 92.48 o
7 5 1 137.70 185.18 58.50 o
8 5 1 6027.75 6320.19 230.23 o
9 5 1 14.91 2.15 43.28 o
10 5 1 1191.58 1372.02 76.16 o
-9 6 1 14.88 -9.60 45.84 o
-8 6 1 310.18 307.71 47.50 o
-7 6 1 108.68 68.74 45.29 o
-6 6 1 1596.38 1731.01 144.21 o
-5 6 1 33.56 41.98 41.65 o
-4 6 1 6307.38 6294.26 192.09 o
-3 6 1 416.75 475.27 54.34 o
-2 6 1 9316.19 9449.52 299.34 o
-1 6 1 6.01 -36.88 36.88 o
0 6 1 98.95 109.38 38.13 o
1 6 1 71.26 39.23 34.97 o
2 6 1 6475.51 6511.95 215.16 o
3 6 1 462.17 424.23 49.27 o
4 6 1 10524.04 10209.64 297.46 o
5 6 1 36.59 78.69 39.52 o
6 6 1 5556.37 5725.97 224.21 o
7 6 1 12.43 45.80 53.11 o
8 6 1 53.41 7.57 43.17 o
9 6 1 47.43 84.35 44.96 o
-8 7 1 2013.33 2114.00 101.40 o
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1 7 1 0.82 14.37 39.87 o
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3 7 1 248.46 187.40 44.69 o
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5 7 1 456.37 455.29 72.39 o
6 7 1 874.73 1092.97 111.60 o
7 7 1 191.75 273.04 55.82 o
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-6 8 1 314.80 281.15 64.54 o
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-3 8 1 1.40 -40.24 40.24 o
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0 8 1 22.88 -41.60 42.22 o
1 8 1 1278.92 1356.18 96.55 o
2 8 1 1432.98 1430.95 87.00 o
3 8 1 364.67 400.73 82.64 o
4 8 1 2194.11 2371.25 182.41 o
5 8 1 5.81 30.46 41.09 o
6 8 1 1296.92 1510.69 95.39 o
-3 9 1 773.82 746.47 63.95 o
-2 9 1 299.41 372.03 59.64 o
-1 9 1 205.76 261.46 48.95 o
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1 9 1 21.67 46.96 45.35 o
2 9 1 827.15 882.12 73.88 o
3 9 1 1066.45 1259.19 100.21 o
-12 0 2 431.24 426.88 67.29 o
-10 0 2 47.05 -58.80 58.80 o
-8 0 2 7525.68 6987.79 300.37 o
-6 0 2 24352.57 21302.42 779.60 o
-4 0 2 6092.67 5777.73 331.12 o
-2 0 2 3912.92 3311.43 166.72 o
0 0 2 100358.20 131193.11 3536.56 o
2 0 2 13580.33 14586.36 475.51 o
4 0 2 4810.23 4538.21 207.40 o
6 0 2 11945.22 11205.23 417.70 o
8 0 2 7751.49 6093.57 353.50 o
10 0 2 7068.56 6308.59 436.22 o
12 0 2 488.30 536.69 87.10 o
-12 1 2 1024.62 1014.00 82.71 o
-11 1 2 19.72 -40.42 40.42 o
-10 1 2 4715.65 4536.09 191.87 o
-9 1 2 1456.81 1267.34 68.12 o
-8 1 2 1250.13 1144.08 69.22 o
-7 1 2 380.96 277.22 52.56 o
-6 1 2 2116.17 1736.16 99.43 o
-5 1 2 1507.32 1391.31 60.82 o
-4 1 2 52086.77 49327.61 1327.77 o
-3 1 2 605.97 605.73 40.13 o
-2 1 2 57553.41 56705.25 1513.97 o
-1 1 2 265.27 254.55 22.35 o
0 1 2 11243.87 12333.68 326.32 o
1 1 2 11676.10 13603.71 326.08 o
2 1 2 4279.58 4618.71 126.65 o
3 1 2 2580.53 2719.59 94.41 o
4 1 2 34258.56 34503.84 929.29 o
5 1 2 62.71 59.40 32.59 o
6 1 2 13687.87 12723.02 388.28 o
7 1 2 376.24 300.76 40.91 o
8 1 2 2069.07 1878.54 110.55 o
9 1 2 1055.56 903.52 69.75 o
10 1 2 1314.90 1333.58 73.23 o
11 1 2 81.62 17.53 47.07 o
12 1 2 1183.07 1209.50 75.71 o
-12 2 2 157.74 117.68 46.59 o
-11 2 2 336.71 277.11 52.24 o
-10 2 2 138.13 48.42 45.97 o
-9 2 2 351.90 366.48 44.80 o
-8 2 2 4055.14 3964.23 128.49 o
-7 2 2 446.10 432.97 44.53 o
-6 2 2 17428.19 16177.38 420.58 o
-5 2 2 7798.90 6958.26 189.96 o
-4 2 2 15118.58 15023.85 386.44 o
-3 2 2 21927.59 21732.40 553.34 o
-2 2 2 3947.28 3826.90 127.46 o
-1 2 2 78036.52 78707.90 2126.22 o
0 2 2 103403.73 106185.52 2825.28 o
1 2 2 1.16 -8.67 25.37 o
2 2 2 39322.59 41745.56 1139.68 o
3 2 2 285.69 356.27 44.85 o
4 2 2 1358.66 1254.61 70.08 o
5 2 2 6951.00 6678.59 196.36 o
6 2 2 3776.89 3677.96 120.74 o
7 2 2 82.03 56.36 39.10 o
8 2 2 3397.31 3410.07 115.39 o
9 2 2 62.38 17.82 41.81 o
10 2 2 2717.18 2627.28 116.16 o
11 2 2 611.14 658.85 60.52 o
12 2 2 249.61 312.37 50.51 o
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-11 3 2 98.78 89.99 47.83 o
-10 3 2 1696.25 1666.00 93.72 o
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-6 3 2 1663.66 1598.87 64.00 o
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-4 3 2 9050.79 8779.16 268.77 o
-3 3 2 13.41 26.90 28.38 o
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-1 3 2 8232.89 8014.97 213.28 o
0 3 2 288.73 336.74 35.58 o
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2 3 2 2263.53 2411.74 87.19 o
3 3 2 5136.43 5273.59 161.33 o
4 3 2 11798.09 11719.43 357.84 o
5 3 2 292.26 276.77 45.85 o
6 3 2 7128.12 6859.89 237.56 o
7 3 2 2385.81 2356.72 110.85 o
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9 3 2 4984.34 5508.59 205.71 o
10 3 2 125.93 47.79 47.46 o
11 3 2 532.31 531.47 56.56 o
-11 4 2 1043.12 1170.08 70.08 o
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-9 4 2 1112.91 1172.43 75.05 o
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-5 4 2 6042.74 5623.54 173.11 o
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-3 4 2 24272.22 25059.04 644.54 o
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1 4 2 200.17 234.01 44.07 o
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-10 5 2 190.98 137.76 49.97 o
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8 5 2 6.25 83.60 54.95 o
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0 6 2 22.13 -34.01 34.01 o
1 6 2 56.34 21.55 33.63 o
2 6 2 49.94 31.96 39.32 o
3 6 2 8253.62 7987.41 266.68 o
4 6 2 23.81 73.33 40.51 o
5 6 2 7498.11 7372.59 235.65 o
6 6 2 39.83 125.90 46.28 o
7 6 2 2229.57 2276.64 135.86 o
8 6 2 38.03 43.68 53.28 o
9 6 2 4.86 20.64 41.53 o
-8 7 2 27.22 63.32 45.59 o
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-4 7 2 234.06 235.75 45.49 o
-3 7 2 3.05 5.64 40.62 o
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-1 7 2 2406.85 2427.51 86.88 o
0 7 2 139.11 106.02 37.75 o
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2 7 2 115.73 149.14 41.54 o
3 7 2 3611.38 3608.87 184.70 o
4 7 2 489.59 468.15 53.56 o
5 7 2 105.85 135.01 43.74 o
6 7 2 412.86 415.27 55.04 o
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