#------------------------------------------------------------------------------
#$Date: 2019-04-10 05:31:51 +0300 (Wed, 10 Apr 2019) $
#$Revision: 214580 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/15/2021581.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_2021581
_cell_angle_alpha                90.000
_cell_angle_beta                 105.202
_cell_angle_gamma                90.000
_cell_length_a                   7.6949
_cell_length_b                   14.3612
_cell_length_c                   13.8623
_exptl_crystal_F_000             1192.00
_reflns_d_resolution_high        0.7800
_cod_data_source_file            yp31782sup3.hkl
_cod_data_source_block           2
_shelx_title                     ' p21n in P2(1)/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            639.02
_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 12360.15 12475.55 552.22 o
4 0 0 23475.56 22641.57 908.90 o
6 0 0 52115.96 52605.80 2092.08 o
8 0 0 3588.28 3793.75 621.96 o
1 1 0 18.30 60.90 6.75 o
2 1 0 76698.02 77837.41 2295.93 o
3 1 0 179.09 276.77 22.04 o
4 1 0 10482.02 9790.25 282.67 o
5 1 0 373.24 457.87 30.35 o
6 1 0 22404.47 22110.82 630.45 o
7 1 0 106.35 54.12 29.85 o
8 1 0 39405.73 41104.07 2390.29 o
9 1 0 802.25 709.84 158.27 o
0 2 0 367923.00 314637.00 21916.97 o
1 2 0 1312.21 1433.98 46.39 o
2 2 0 2735.31 2575.18 129.40 o
3 2 0 16877.78 15918.25 559.78 o
4 2 0 8004.32 7274.50 212.75 o
5 2 0 190.34 233.30 37.24 o
6 2 0 49788.27 49152.25 1383.82 o
7 2 0 3951.08 4049.07 138.07 o
8 2 0 3508.45 3808.03 179.08 o
9 2 0 1734.34 1493.00 297.64 o
1 3 0 1257.85 1251.29 59.49 o
2 3 0 21954.03 21322.71 917.62 o
3 3 0 4445.47 4110.74 193.33 o
4 3 0 6710.19 6327.94 216.71 o
5 3 0 13689.36 12889.26 373.24 o
6 3 0 19387.41 19045.60 547.50 o
7 3 0 20.24 -32.38 32.38 o
8 3 0 31509.62 31461.04 2189.11 o
9 3 0 5778.99 5563.73 518.22 o
0 4 0 97387.66 91465.39 6308.70 o
1 4 0 8939.23 8874.06 455.36 o
2 4 0 1632.42 1893.26 84.14 o
3 4 0 66032.80 63790.65 2092.95 o
4 4 0 4350.66 4012.66 123.91 o
5 4 0 1613.82 1567.23 60.85 o
6 4 0 36339.31 36459.84 1030.38 o
7 4 0 3605.48 3399.42 138.40 o
8 4 0 2442.62 2587.95 150.45 o
9 4 0 5268.19 5293.65 442.73 o
1 5 0 12146.88 12147.84 756.06 o
2 5 0 15252.34 14725.47 463.17 o
3 5 0 9249.82 9277.92 290.44 o
4 5 0 11353.01 11455.32 361.96 o
5 5 0 34843.47 34667.64 977.31 o
6 5 0 10837.35 10520.64 339.48 o
7 5 0 34.89 -8.34 41.22 o
8 5 0 10880.28 11053.80 645.75 o
9 5 0 12690.49 12884.73 965.91 o
0 6 0 66495.30 64869.11 3221.03 o
1 6 0 19387.90 17875.38 1434.34 o
2 6 0 13.86 86.77 15.22 o
3 6 0 102411.18 102013.82 2848.89 o
4 6 0 934.03 955.23 43.63 o
5 6 0 1290.47 1371.47 80.63 o
6 6 0 12619.37 12384.28 558.74 o
7 6 0 1373.84 1423.09 90.20 o
8 6 0 1791.66 1765.39 124.83 o
9 6 0 9103.18 9225.52 818.96 o
1 7 0 28847.35 29818.83 1217.85 o
2 7 0 10251.82 9936.25 362.41 o
3 7 0 12760.35 13158.20 434.17 o
4 7 0 5242.14 5279.93 220.38 o
5 7 0 33741.05 34542.70 1190.73 o
6 7 0 2635.64 2535.24 121.05 o
7 7 0 53.73 -2.24 51.17 o
8 7 0 2188.16 2217.99 145.91 o
0 8 0 4042.86 4171.75 287.14 o
1 8 0 19690.68 20301.33 833.30 o
2 8 0 2484.29 2466.64 103.02 o
3 8 0 107223.95 110089.59 3458.83 o
4 8 0 1473.40 1647.41 99.69 o
5 8 0 717.92 804.74 67.79 o
6 8 0 838.82 857.18 71.66 o
7 8 0 1231.27 1313.69 105.47 o
8 8 0 1937.95 2117.43 268.78 o
1 9 0 27019.97 27678.74 981.69 o
2 9 0 385.37 552.96 77.09 o
3 9 0 12571.80 12816.40 412.15 o
4 9 0 2785.61 3034.50 132.62 o
5 9 0 35649.16 36646.98 1486.32 o
6 9 0 204.40 182.80 62.38 o
7 9 0 221.02 198.31 65.96 o
8 9 0 27.02 9.19 72.54 o
0 10 0 196.86 194.85 38.17 o
1 10 0 8509.40 8756.58 322.63 o
2 10 0 6366.33 6310.16 237.59 o
3 10 0 90648.60 93981.07 2904.51 o
4 10 0 2520.14 2742.85 155.20 o
5 10 0 4.13 32.11 41.75 o
6 10 0 1769.84 1869.24 128.03 o
7 10 0 617.46 790.08 218.21 o
1 11 0 20397.12 21929.57 780.58 o
2 11 0 258.92 275.44 31.99 o
3 11 0 5125.68 5399.06 189.43 o
4 11 0 761.23 835.38 57.62 o
5 11 0 26957.10 29088.67 1182.41 o
6 11 0 1860.07 1969.95 135.90 o
7 11 0 778.19 782.14 96.75 o
0 12 0 13483.14 14769.32 754.96 o
1 12 0 1217.25 1320.67 68.53 o
2 12 0 11257.00 11756.10 383.38 o
3 12 0 48527.28 49218.87 1538.74 o
4 12 0 5711.63 5854.92 273.62 o
5 12 0 1555.04 1693.62 121.57 o
6 12 0 7161.40 7527.93 349.26 o
7 12 0 160.52 352.12 80.28 o
1 13 0 9638.04 10395.62 380.62 o
2 13 0 3848.84 3934.85 146.37 o
3 13 0 896.78 980.24 62.70 o
4 13 0 102.59 197.33 69.59 o
5 13 0 10519.97 11650.39 558.40 o
6 13 0 4636.66 4874.39 560.08 o
0 14 0 34442.11 38364.93 1915.15 o
1 14 0 56.71 64.84 29.52 o
2 14 0 3929.67 3993.71 148.42 o
3 14 0 14518.06 14427.34 469.22 o
4 14 0 5431.35 5427.16 263.69 o
5 14 0 3040.86 3092.52 181.33 o
6 14 0 8444.60 8831.05 655.11 o
1 15 0 4645.95 4907.74 209.33 o
2 15 0 10140.73 10116.53 374.23 o
3 15 0 105.49 163.98 82.16 o
4 15 0 161.42 97.76 62.63 o
5 15 0 2988.16 2732.10 171.06 o
0 16 0 31107.13 31387.59 2663.87 o
1 16 0 1082.07 1120.72 66.15 o
2 16 0 2274.47 2780.49 238.20 o
3 16 0 3530.28 3697.89 267.21 o
4 16 0 3137.20 3121.34 184.44 o
1 17 0 2929.39 3330.29 213.99 o
2 17 0 7825.42 7591.25 467.38 o
3 17 0 8.11 19.60 61.54 o
0 18 0 22154.77 24646.02 2230.76 o
1 18 0 3188.52 3603.74 222.41 o
2 18 0 857.83 920.40 117.92 o
-9 0 1 1595.44 1786.57 405.83 o
-7 0 1 18719.52 19722.38 990.22 o
-5 0 1 6250.40 5792.31 245.35 o
-3 0 1 33589.73 31784.60 1269.34 o
-1 0 1 244340.09 215039.12 10631.64 o
3 0 1 173319.14 188181.00 8000.72 o
5 0 1 73411.80 69880.81 2766.71 o
7 0 1 270.61 310.65 50.67 o
9 0 1 22796.70 17567.21 1310.99 o
-9 1 1 43787.09 37567.80 1928.35 o
-8 1 1 126.63 188.50 52.71 o
-7 1 1 5117.92 5195.59 164.92 o
-6 1 1 1612.68 1674.76 83.73 o
-5 1 1 5709.19 5311.30 161.06 o
-4 1 1 282.69 294.26 21.55 o
-3 1 1 190321.73 186056.50 5196.67 o
-2 1 1 426.25 538.28 26.08 o
-1 1 1 1840.24 2058.67 86.61 o
0 1 1 5857.60 6019.70 171.56 o
1 1 1 10420.88 11671.78 338.85 o
2 1 1 3322.29 3456.25 102.15 o
3 1 1 64682.02 65694.76 1842.43 o
4 1 1 1145.11 1137.94 46.11 o
5 1 1 46174.76 43420.66 1223.13 o
6 1 1 178.16 181.07 30.03 o
7 1 1 723.26 661.68 45.65 o
8 1 1 331.71 339.56 50.01 o
9 1 1 0.64 -55.42 57.90 o
-9 2 1 1444.64 1354.85 121.49 o
-8 2 1 57.76 84.24 40.83 o
-7 2 1 14665.56 14934.18 476.44 o
-6 2 1 90.76 77.30 26.47 o
-5 2 1 13534.91 13118.87 378.14 o
-4 2 1 11048.17 10215.23 295.94 o
-3 2 1 30997.29 28703.22 808.68 o
-2 2 1 8.14 75.43 12.46 o
-1 2 1 142574.00 155491.52 8143.46 o
0 2 1 12898.76 13650.57 384.59 o
1 2 1 480.73 766.56 37.69 o
2 2 1 75461.34 76891.78 2153.74 o
3 2 1 107106.20 108414.38 3035.52 o
4 2 1 212.14 195.60 25.07 o
5 2 1 67678.59 63079.79 1768.72 o
6 2 1 11748.08 11231.03 328.73 o
7 2 1 221.90 204.04 33.50 o
8 2 1 1179.05 1348.50 83.53 o
9 2 1 18075.15 16975.52 2646.13 o
-9 3 1 34470.87 29746.88 1539.86 o
-8 3 1 1158.19 1163.31 83.10 o
-7 3 1 3428.38 3379.81 161.57 o
-6 3 1 26805.68 26526.67 755.54 o
-5 3 1 9475.67 9076.80 266.65 o
-4 3 1 3371.99 3367.15 116.07 o
-3 3 1 150525.28 148098.80 4144.28 o
-2 3 1 12335.32 12305.45 347.96 o
-1 3 1 1558.04 1341.35 65.99 o
0 3 1 22112.99 22229.37 626.00 o
1 3 1 1248.98 1357.69 48.37 o
2 3 1 1713.43 1604.96 56.63 o
3 3 1 30466.02 29909.59 1082.90 o
4 3 1 1676.03 1707.60 63.47 o
5 3 1 38892.80 36682.69 1035.27 o
6 3 1 784.60 745.08 44.32 o
7 3 1 784.87 789.86 49.83 o
8 3 1 4031.22 4140.52 253.51 o
9 3 1 2.01 -50.46 85.63 o
-9 4 1 1097.25 1140.31 174.18 o
-8 4 1 1108.95 1172.15 92.85 o
-7 4 1 12597.17 12223.91 478.80 o
-6 4 1 633.95 708.89 42.75 o
-5 4 1 12513.92 11870.81 344.45 o
-4 4 1 36144.56 35987.26 1015.03 o
-3 4 1 19260.38 18691.77 832.52 o
-2 4 1 3039.71 3073.31 131.14 o
-1 4 1 53658.30 55070.88 3084.59 o
0 4 1 22199.66 22679.43 825.25 o
1 4 1 535.58 588.42 27.13 o
2 4 1 23237.34 22965.42 845.81 o
3 4 1 45103.94 43662.47 1876.59 o
4 4 1 550.97 529.44 34.75 o
5 4 1 37133.95 35659.43 1006.80 o
6 4 1 25046.85 24422.63 696.33 o
7 4 1 363.16 334.60 42.77 o
8 4 1 6586.49 6240.50 379.92 o
9 4 1 8895.87 9579.77 510.85 o
-9 5 1 16400.13 16445.55 1255.23 o
-8 5 1 2702.42 2614.87 130.83 o
-7 5 1 1451.99 1333.88 85.44 o
-6 5 1 54993.06 54012.60 1660.11 o
-5 5 1 411.74 456.49 30.16 o
-4 5 1 4656.67 4595.56 159.88 o
-3 5 1 57248.50 55351.56 2286.73 o
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1 5 1 1340.34 1521.38 51.09 o
2 5 1 1999.00 1994.67 81.22 o
3 5 1 19524.53 18791.04 688.22 o
4 5 1 175.14 176.78 20.13 o
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6 5 1 1771.11 1755.35 80.12 o
7 5 1 165.80 208.61 46.20 o
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9 5 1 181.07 101.02 74.64 o
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7 6 1 648.65 740.56 87.61 o
8 6 1 12612.54 13037.50 717.02 o
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-6 7 1 63823.63 64420.54 3456.32 o
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0 7 1 90873.62 89417.64 3132.65 o
1 7 1 1983.49 2172.90 73.24 o
2 7 1 10845.51 10389.59 302.57 o
3 7 1 3463.65 3261.78 105.13 o
4 7 1 178.97 207.67 25.20 o
5 7 1 9511.90 9739.67 315.06 o
6 7 1 2996.59 3031.22 137.73 o
7 7 1 188.01 151.45 57.28 o
8 7 1 24411.57 24638.24 1550.98 o
-8 8 1 9097.31 9209.99 553.09 o
-7 8 1 1931.07 1719.88 105.48 o
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-4 8 1 46040.45 51467.75 1786.07 o
-3 8 1 125.84 178.74 28.98 o
-2 8 1 2973.57 3035.07 121.07 o
-1 8 1 695.41 745.05 42.00 o
0 8 1 72235.13 73111.66 2565.02 o
1 8 1 9795.20 9497.18 308.95 o
2 8 1 94241.31 88880.34 2755.92 o
3 8 1 302.70 331.73 28.36 o
4 8 1 314.47 346.87 36.24 o
5 8 1 874.40 1026.64 63.62 o
6 8 1 42394.10 44881.23 1807.38 o
7 8 1 1793.73 1863.04 128.75 o
8 8 1 12576.65 12990.24 722.41 o
-8 9 1 2440.54 2327.91 202.91 o
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-3 9 1 1900.99 1826.66 107.42 o
-2 9 1 8110.69 8052.88 297.76 o
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0 9 1 83800.50 87269.17 3065.13 o
1 9 1 761.60 867.41 47.48 o
2 9 1 12634.27 12483.68 401.14 o
3 9 1 413.71 477.09 39.24 o
4 9 1 36.91 272.88 63.77 o
5 9 1 2031.90 2359.19 177.28 o
6 9 1 3753.82 4249.75 214.28 o
7 9 1 32.24 -10.06 61.50 o
8 9 1 22096.89 23362.61 1360.37 o
-8 10 1 6927.08 7236.80 629.50 o
-7 10 1 16.59 16.70 72.53 o
-6 10 1 146.19 227.58 54.34 o
-5 10 1 1730.04 1786.99 130.12 o
-4 10 1 30292.54 31813.64 1144.74 o
-3 10 1 1896.95 1927.51 127.87 o
-2 10 1 5839.44 5845.08 221.92 o
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0 10 1 52754.89 55918.15 1971.04 o
1 10 1 11633.37 11677.10 378.62 o
2 10 1 63208.37 61508.66 1907.63 o
3 10 1 1468.41 1370.90 92.29 o
4 10 1 7.49 8.43 30.94 o
5 10 1 1458.83 1412.81 105.65 o
6 10 1 29538.08 30217.88 1234.77 o
7 10 1 2969.80 3412.19 190.87 o
-7 11 1 4040.19 4086.08 220.37 o
-6 11 1 38543.96 39511.60 2695.40 o
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0 11 1 41394.22 44044.30 1554.34 o
1 11 1 1196.54 1188.43 57.43 o
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2 12 1 38147.38 38290.41 1194.20 o
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7 12 1 1797.98 1840.19 143.58 o
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1 17 1 615.86 582.14 63.75 o
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3 17 1 3957.50 3889.44 278.95 o
-2 18 1 5469.52 4963.81 356.25 o
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0 18 1 441.04 411.72 80.36 o
1 18 1 1.38 -9.81 54.75 o
-8 0 2 514.86 615.12 182.91 o
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-4 0 2 21638.27 19759.73 793.32 o
0 0 2 6166.90 6403.15 256.30 o
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4 0 2 24133.73 25345.20 1018.17 o
6 0 2 4423.47 4588.24 206.99 o
8 0 2 57951.08 63301.32 3054.86 o
-9 1 2 323.92 274.01 82.13 o
-8 1 2 34.57 43.04 48.65 o
-7 1 2 1881.30 1793.46 75.72 o
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-5 1 2 204.40 190.63 26.00 o
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-3 1 2 779.33 920.29 37.83 o
-1 1 2 4340.57 4131.84 174.87 o
0 1 2 172917.17 184820.70 5699.11 o
1 1 2 958.90 1124.04 41.32 o
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3 1 2 4518.93 4672.19 138.95 o
4 1 2 11601.34 11305.69 327.45 o
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6 1 2 23971.69 22938.25 654.63 o
7 1 2 12.68 42.15 30.30 o
8 1 2 612.21 701.08 70.87 o
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