#------------------------------------------------------------------------------
#$Date: 2021-07-28 08:20:42 +0300 (Wed, 28 Jul 2021) $
#$Revision: 267781 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108843.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_2108843
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.3282
_cell_length_b                   5.3282
_cell_length_c                   20.6725(4)
_exptl_crystal_F_000             512
_reflns_d_resolution_high        0.5631
_cod_data_source_file            ra5097mdo3sup3.hkl
_cod_data_source_block           mdo3
_shelx_title                     '   '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            261.52
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x+1/2, z+1/4'
'y, -x+1/2, z+1/4'
'-x, -y+1/2, -z+1/4'
'x, y+1/2, -z+1/4'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x, z+3/4'
'y+1/2, -x, z+3/4'
'-x+1/2, -y, -z+3/4'
'x+1/2, y, -z+3/4'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
0 2 0 57121.50 61243.30 1477.59 o
2 2 0 63760.40 68394.60 1004.52 o
-2 4 0 28488.80 30081.30 321.80 o
0 4 0 24276.70 25962.30 341.15 o
2 4 0 28348.20 28845.30 475.64 o
4 4 0 15731.30 15491.80 287.82 o
-4 6 0 5683.51 5857.27 151.55 o
-2 6 0 8330.81 8405.78 181.30 o
0 6 0 18128.30 19048.60 288.81 o
2 6 0 8337.85 8481.27 162.19 o
4 6 0 5684.50 5620.69 128.06 o
0 8 0 3853.27 4014.65 87.16 o
2 8 0 4928.51 4857.75 103.70 o
-1 2 1 5355.04 4164.59 114.32 o
1 2 1 5462.23 4095.47 124.91 o
-2 3 1 4036.13 3902.97 49.80 o
0 3 1 4145.71 3820.14 69.93 o
2 3 1 4036.53 3731.80 62.42 o
-3 4 1 1677.68 1764.68 15.36 o
-1 4 1 3469.59 3439.12 39.28 o
1 4 1 3471.38 3287.76 55.88 o
3 4 1 1678.28 1648.59 25.75 o
-4 5 1 1735.88 1743.12 35.66 o
-2 5 1 2151.42 2191.84 29.41 o
0 5 1 1531.26 1591.67 18.10 o
2 5 1 2143.39 2079.18 33.08 o
4 5 1 1742.24 1657.24 33.27 o
-5 6 1 632.35 597.00 21.71 o
-3 6 1 1209.57 1217.90 31.51 o
-1 6 1 1602.39 1593.43 27.13 o
1 6 1 1602.21 1575.79 25.43 o
3 6 1 1209.67 1131.17 23.45 o
5 6 1 633.06 632.87 17.10 o
-4 7 1 741.58 729.39 25.13 o
-2 7 1 787.38 813.73 16.36 o
0 7 1 1505.71 1487.32 27.06 o
2 7 1 791.79 786.56 15.03 o
4 7 1 737.60 702.78 16.97 o
-1 8 1 624.86 665.12 13.37 o
1 8 1 621.59 628.36 13.22 o
3 8 1 953.77 927.29 24.68 o
1 1 2 50534.20 47316.00 2364.48 o
0 2 2 1.01 2.94 0.58 o
2 2 2 2.12 3.53 1.17 o
-1 3 2 43567.80 46753.10 1837.79 o
1 3 2 44173.70 45459.50 440.63 o
3 3 2 10655.80 10949.90 78.22 o
-2 4 2 6.91 5.30 1.77 <
0 4 2 0.40 1.18 1.77 <
2 4 2 6.85 7.66 2.35 o
4 4 2 5.82 -1.18 2.36 <
-3 5 2 13401.00 13690.70 219.08 o
-1 5 2 12518.30 13249.40 111.00 o
1 5 2 12497.00 12770.30 145.12 o
3 5 2 13417.90 13413.20 174.07 o
5 5 2 5580.62 5335.23 143.11 o
-4 6 2 4.26 5.30 4.12 <
-2 6 2 1.96 7.65 2.34 o
0 6 2 0.09 -4.71 2.94 <
2 6 2 1.96 8.83 2.93 <
4 6 2 4.23 11.78 3.51 o
-3 7 2 6083.54 6205.62 149.63 o
-1 7 2 5592.58 5674.04 85.83 o
1 7 2 5593.11 5709.95 69.29 o
3 7 2 6083.80 6024.22 93.17 o
5 7 2 2890.49 2787.51 86.43 o
-2 8 2 0.84 -1.18 8.83 <
0 8 2 0.72 -2.36 3.53 <
2 8 2 0.84 -4.71 3.53 <
0 1 3 8422.83 6757.19 177.57 o
-1 2 3 5529.19 5076.86 84.75 o
1 2 3 5635.28 5103.02 94.26 o
-2 3 3 4038.80 3995.38 42.12 o
0 3 3 4583.36 4255.49 73.80 o
2 3 3 4038.76 3897.06 52.72 o
-3 4 3 1700.83 1799.60 13.62 o
-1 4 3 3454.54 3570.44 25.86 o
1 4 3 3456.63 3366.64 52.71 o
3 4 3 1699.71 1743.58 19.91 o
-4 5 3 1830.66 1757.12 44.61 o
-2 5 3 2229.99 2371.31 16.66 o
0 5 3 1631.06 1691.09 20.75 o
2 5 3 2223.19 2263.54 28.76 o
4 5 3 1837.87 1745.70 35.41 o
-5 6 3 644.30 601.07 22.51 o
-3 6 3 1246.33 1227.25 28.61 o
-1 6 3 1588.38 1627.03 21.94 o
1 6 3 1588.30 1562.15 24.30 o
3 6 3 1245.37 1202.72 21.61 o
5 6 3 643.78 635.30 19.74 o
-4 7 3 753.65 753.01 25.36 o
-2 7 3 878.93 877.59 17.76 o
0 7 3 1593.53 1612.57 24.67 o
2 7 3 884.21 859.06 16.77 o
4 7 3 750.36 741.07 16.37 o
-1 8 3 641.82 652.15 15.45 o
1 8 3 638.14 643.72 13.87 o
3 8 3 945.93 907.28 24.59 o
1 1 4 8.34 14.72 0.42 o
0 2 4 7618.61 6023.90 158.61 o
2 2 4 18922.00 19489.40 89.95 o
3 3 4 2.36 3.53 1.17 o
-2 4 4 12306.90 13201.40 522.80 o
0 4 4 7695.42 7613.99 95.21 o
2 4 4 12277.90 12836.20 111.71 o
4 4 4 8024.55 7887.81 110.53 o
-3 5 4 4.25 12.37 3.51 o
-1 5 4 1.10 5.89 2.35 <
1 5 4 1.10 4.71 2.35 <
3 5 4 4.31 3.53 2.95 <
5 5 4 2.76 4.12 4.12 <
-4 6 4 3114.90 3190.57 67.28 o
-2 6 4 4156.75 4064.90 65.59 o
0 6 4 10587.50 10771.40 128.62 o
2 6 4 4153.72 4026.16 64.38 o
4 6 4 3118.82 3049.56 54.55 o
-3 7 4 3.05 15.31 8.82 <
-1 7 4 0.55 -2.94 2.94 <
1 7 4 0.56 -1.18 2.94 <
3 7 4 3.00 2.36 3.53 <
5 7 4 1.75 0.59 7.07 <
-2 8 4 3239.52 3285.88 133.02 o
0 8 4 2303.65 2312.38 40.81 o
2 8 4 3241.03 3163.76 55.76 o
0 1 5 7730.58 7613.96 78.96 o
-1 2 5 4727.27 4914.70 196.28 o
1 2 5 4782.34 5006.52 199.65 o
-2 3 5 3928.46 4013.78 25.14 o
0 3 5 3712.59 3879.48 17.98 o
2 3 5 3928.38 3950.81 35.45 o
-3 4 5 1713.91 1814.22 12.22 o
-1 4 5 3289.45 3424.72 22.77 o
1 4 5 3293.26 3385.27 32.44 o
3 4 5 1714.47 1770.78 18.64 o
-4 5 5 1692.66 1711.10 32.05 o
-2 5 5 2135.99 2239.68 20.44 o
0 5 5 1624.71 1679.16 20.54 o
2 5 5 2128.32 2129.54 30.08 o
4 5 5 1699.34 1674.75 29.26 o
-5 6 5 648.16 628.24 22.42 o
-3 6 5 1190.95 1197.76 26.21 o
-1 6 5 1620.30 1649.92 22.60 o
1 6 5 1619.45 1587.70 25.80 o
3 6 5 1190.78 1169.49 20.24 o
5 6 5 648.89 676.48 19.03 o
-4 7 5 769.47 701.15 31.20 o
-2 7 5 813.20 845.57 17.92 o
0 7 5 1538.61 1559.93 23.31 o
2 7 5 817.29 827.26 14.12 o
4 7 5 765.78 718.11 18.11 o
-1 8 5 638.51 644.53 14.45 o
1 8 5 635.49 634.25 13.62 o
3 8 5 950.64 949.72 27.74 o
1 1 6 9890.11 7366.86 220.62 o
0 2 6 4.27 6.48 0.57 o
2 2 6 7.57 7.07 0.60 o
-1 3 6 18374.30 18353.20 168.81 o
1 3 6 18494.00 17992.30 232.62 o
3 3 6 3893.41 3875.51 44.41 o
-2 4 6 2.01 9.42 1.74 o
0 4 6 6.32 2.36 1.78 <
2 4 6 2.01 10.60 1.73 o
4 4 6 2.88 7.65 2.34 o
-3 5 6 8113.76 8292.69 133.97 o
-1 5 6 6449.18 6262.61 94.25 o
1 5 6 6446.56 6212.15 99.37 o
3 5 6 8117.57 8189.87 101.88 o
5 5 6 3495.12 3631.33 62.54 o
-4 6 6 2.29 9.42 4.11 <
-2 6 6 1.41 9.42 2.33 o
0 6 6 0.01 -3.53 2.94 <
2 6 6 1.39 11.19 2.92 o
4 6 6 2.32 12.37 3.51 o
-3 7 6 4191.59 4302.49 105.44 o
-1 7 6 3557.82 3694.91 51.44 o
1 7 6 3559.55 3594.39 48.78 o
3 7 6 4193.04 4177.79 62.05 o
5 7 6 2020.33 2022.52 62.52 o
-2 8 6 0.71 9.42 8.83 <
0 8 6 2.31 -4.12 3.53 <
2 8 6 0.70 2.94 4.71 <
0 1 7 5236.92 5230.88 47.13 o
-1 2 7 4124.43 3969.81 50.45 o
1 2 7 4151.81 4038.49 48.29 o
-2 3 7 3099.76 3270.62 129.70 o
0 3 7 3651.39 3660.85 34.61 o
2 3 7 3099.25 3275.62 130.32 o
-3 4 7 1449.46 1579.44 7.14 o
-1 4 7 2897.23 2979.80 26.58 o
1 4 7 2903.11 2901.29 37.36 o
3 4 7 1449.60 1555.76 10.35 o
-4 5 7 1579.93 1588.73 30.81 o
-2 5 7 1868.63 1984.24 16.01 o
0 5 7 1320.13 1375.50 14.80 o
2 5 7 1861.28 1902.87 23.91 o
4 5 7 1584.63 1589.38 23.84 o
-5 6 7 587.79 591.63 21.10 o
-3 6 7 1151.46 1187.71 22.86 o
-1 6 7 1425.07 1471.58 18.93 o
1 6 7 1426.00 1413.45 22.68 o
3 6 7 1151.78 1152.26 18.84 o
5 6 7 588.03 583.95 18.41 o
-4 7 7 664.68 653.34 23.32 o
-2 7 7 763.82 771.23 19.74 o
0 7 7 1340.93 1413.24 17.74 o
2 7 7 768.10 747.07 15.29 o
4 7 7 660.90 664.38 16.36 o
-1 8 7 623.70 650.39 16.61 o
1 8 7 620.33 620.11 14.16 o
3 8 7 876.88 889.46 61.11 o
1 1 8 7.40 9.42 0.56 o
0 2 8 21911.60 22720.00 29.39 o
2 2 8 29619.00 31312.70 1238.64 o
3 3 8 8.25 5.30 1.19 o
-2 4 8 16290.80 16479.10 155.99 o
0 4 8 12891.90 13527.40 103.43 o
2 4 8 16253.60 16503.90 179.57 o
4 4 8 10004.50 9685.56 147.14 o
-3 5 8 8.62 10.60 3.53 <
-1 5 8 5.23 8.83 2.34 o
1 5 8 5.30 7.07 2.35 o
3 5 8 8.49 7.07 2.36 o
5 5 8 4.76 7.07 3.53 <
-4 6 8 3905.80 3922.33 76.06 o
-2 6 8 5447.79 5332.73 85.16 o
0 6 8 12017.90 12111.60 153.93 o
2 6 8 5446.85 5437.30 73.77 o
4 6 8 3908.79 3804.58 65.96 o
-3 7 8 5.25 11.78 6.47 <
-1 7 8 1.66 2.36 3.53 <
1 7 8 1.65 5.30 2.94 <
3 7 8 5.33 5.30 3.53 <
-2 8 8 3647.59 3562.56 146.59 o
0 8 8 2782.72 2815.34 56.19 o
2 8 8 3648.84 3580.49 72.88 o
0 1 9 5233.04 4798.87 79.96 o
-1 2 9 3357.98 3387.16 25.76 o
1 2 9 3363.89 3336.37 33.00 o
-2 3 9 3048.60 3068.29 25.44 o
0 3 9 2680.29 2796.02 111.70 o
2 3 9 3049.17 3052.56 31.04 o
-3 4 9 1410.46 1441.08 16.22 o
-1 4 9 2477.70 2517.02 24.48 o
1 4 9 2484.91 2458.15 34.02 o
3 4 9 1410.42 1415.72 18.46 o
-4 5 9 1380.14 1424.47 24.58 o
-2 5 9 1709.03 1774.66 18.42 o
0 5 9 1363.77 1378.44 18.96 o
2 5 9 1702.55 1724.03 21.91 o
4 5 9 1386.98 1424.15 20.41 o
-5 6 9 557.57 558.62 20.00 o
-3 6 9 955.99 979.19 20.06 o
-1 6 9 1304.24 1318.15 19.68 o
1 6 9 1302.80 1253.67 23.14 o
3 6 9 955.35 974.59 15.26 o
5 6 9 557.89 593.35 17.65 o
-4 7 9 665.94 654.59 19.85 o
-2 7 9 682.38 698.58 16.99 o
0 7 9 1269.04 1326.40 17.78 o
2 7 9 685.94 715.23 12.48 o
4 7 9 663.34 649.58 17.08 o
-1 8 9 516.51 544.32 14.24 o
1 8 9 514.09 549.26 11.98 o
3 8 9 786.27 789.25 56.54 o
1 1 10 45507.70 47841.20 1899.60 o
0 2 10 6.57 7.66 0.57 o
2 2 10 7.02 10.60 1.15 o
-1 3 10 36781.40 38132.60 102.17 o
1 3 10 37005.30 38414.80 42.02 o
3 3 10 12160.10 12248.20 110.92 o
-2 4 10 5.26 16.49 1.68 o
0 4 10 9.62 4.12 1.21 o
2 4 10 5.20 11.78 2.33 o
4 4 10 1.54 7.65 2.34 o
-3 5 10 12163.80 12408.50 155.81 o
-1 5 10 12193.30 12316.30 136.91 o
1 5 10 12181.10 12452.80 128.58 o
3 5 10 12172.80 12267.50 143.79 o
5 5 10 5407.93 5467.75 81.19 o
-4 6 10 2.59 8.24 4.11 <
-2 6 10 1.18 11.19 2.92 o
0 6 10 0.01 1.77 2.35 <
2 6 10 1.16 17.08 2.88 o
4 6 10 2.63 14.72 4.09 o
-3 7 10 5640.36 5750.54 139.38 o
-1 7 10 5408.70 5538.95 77.25 o
1 7 10 5409.33 5512.15 68.80 o
3 7 10 5640.89 5526.84 87.53 o
-2 8 10 0.78 1.77 9.42 <
0 8 10 6.06 1.77 4.71 <
2 8 10 0.77 8.83 20.02 <
4 8 10 2.26 5.30 21.79 <
0 1 11 4466.94 4706.43 186.74 o
-1 2 11 3702.54 3724.45 31.03 o
1 2 11 3707.21 3715.32 32.45 o
-2 3 11 2710.89 2763.82 17.54 o
0 3 11 3422.61 3218.13 49.21 o
2 3 11 2710.20 2734.94 25.10 o
-3 4 11 1337.23 1381.64 14.32 o
-1 4 11 2472.51 2533.56 21.15 o
1 4 11 2478.92 2479.24 30.08 o
3 4 11 1336.31 1366.62 15.71 o
-4 5 11 1416.36 1390.47 24.64 o
-2 5 11 1660.80 1741.66 18.64 o
0 5 11 1265.37 1252.46 19.21 o
2 5 11 1655.20 1676.83 21.93 o
4 5 11 1420.80 1406.86 22.76 o
-5 6 11 542.95 523.80 24.60 o
-3 6 11 1027.88 1030.60 21.68 o
-1 6 11 1215.97 1216.83 19.41 o
1 6 11 1216.90 1213.06 20.30 o
3 6 11 1027.66 1020.62 18.12 o
5 6 11 542.40 541.53 18.88 o
-4 7 11 597.68 570.86 35.81 o
-2 7 11 730.66 731.68 18.23 o
0 7 11 1179.89 1218.32 18.76 o
2 7 11 734.83 731.73 14.89 o
4 7 11 594.87 631.26 15.62 o
-1 8 11 548.42 513.68 18.74 o
1 8 11 545.37 554.03 14.99 o
3 8 11 739.36 754.38 55.18 o
0 0 12 58818.90 59030.10 1064.04 o
1 1 12 14.54 10.01 0.68 o
0 2 12 21292.50 21922.20 101.50 o
2 2 12 25190.20 25784.70 134.67 o
3 3 12 1.32 5.89 1.16 o
-2 4 12 14251.90 14805.30 98.99 o
0 4 12 12163.70 12176.10 127.35 o
2 4 12 14233.00 14971.20 71.86 o
4 4 12 8985.19 8773.55 127.59 o
-3 5 12 10.09 14.13 2.93 o
-1 5 12 4.34 7.66 1.75 o
1 5 12 4.37 10.01 2.33 o
3 5 12 10.24 8.24 2.36 o
5 5 12 3.49 9.42 3.52 <
-4 6 12 3686.58 3697.48 67.42 o
-2 6 12 5127.57 5052.09 78.81 o
0 6 12 10383.80 10443.90 127.96 o
2 6 12 5126.14 5025.17 75.77 o
4 6 12 3689.25 3702.14 54.65 o
-3 7 12 9.99 12.95 5.88 <
-1 7 12 1.90 3.53 3.53 <
1 7 12 1.93 5.30 3.53 <
3 7 12 9.86 4.12 4.13 <
-2 8 12 3327.85 3156.61 133.96 o
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2 8 12 3328.94 3211.05 176.71 o
0 1 13 4692.69 4911.66 195.66 o
-1 2 13 3150.91 3430.66 133.22 o
1 2 13 3148.44 3428.18 133.30 o
-2 3 13 2812.30 2838.08 22.85 o
0 3 13 2499.90 2741.78 106.45 o
2 3 13 2812.52 2821.73 28.02 o
-3 4 13 1446.77 1436.45 20.27 o
-1 4 13 2333.21 2394.75 18.33 o
1 4 13 2340.36 2405.74 19.31 o
3 4 13 1448.21 1429.45 20.89 o
-4 5 13 1230.59 1240.23 20.03 o
-2 5 13 1581.48 1565.54 23.57 o
0 5 13 1366.50 1336.91 21.54 o
2 5 13 1575.12 1514.78 25.49 o
4 5 13 1235.16 1266.80 17.80 o
-5 6 13 566.65 542.17 26.48 o
-3 6 13 933.67 939.15 20.37 o
-1 6 13 1294.54 1263.24 22.07 o
1 6 13 1293.39 1256.46 21.88 o
3 6 13 934.13 898.39 18.49 o
5 6 13 567.95 551.48 19.94 o
-2 7 13 643.39 656.61 16.55 o
0 7 13 1131.04 1126.25 20.92 o
2 7 13 645.65 689.94 13.76 o
4 7 13 639.81 577.07 21.41 o
-1 8 13 531.90 524.33 20.24 o
1 8 13 530.14 503.86 41.01 o
3 8 13 739.98 788.59 57.06 o
1 1 14 9979.89 9162.88 150.87 o
0 2 14 5.66 5.89 1.18 o
2 2 14 1.33 7.07 1.15 o
-1 3 14 11970.90 11832.40 118.06 o
1 3 14 11988.30 11908.90 119.00 o
3 3 14 3926.97 3863.50 45.84 o
-2 4 14 12.73 10.60 1.78 o
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1 7 14 2762.51 2812.40 38.23 o
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0 8 14 8.71 5.89 10.01 <
2 8 14 1.28 -5.30 18.25 <
0 1 15 2889.47 3178.53 122.77 o
-1 2 15 2617.65 2700.75 10.61 o
1 2 15 2611.65 2664.60 17.09 o
-2 3 15 1997.47 2158.26 84.46 o
0 3 15 2541.00 2569.89 22.11 o
2 3 15 1996.68 2137.00 84.77 o
-3 4 15 1120.91 1158.11 14.19 o
-1 4 15 1891.82 1960.99 11.91 o
1 4 15 1897.30 1945.34 15.92 o
3 4 15 1119.77 1171.96 12.01 o
-4 5 15 1168.92 1137.31 21.36 o
-2 5 15 1340.50 1389.73 16.78 o
0 5 15 1073.40 1086.83 13.65 o
2 5 15 1336.39 1369.73 17.49 o
4 5 15 1172.32 1123.00 21.30 o
-5 6 15 489.34 468.97 37.39 o
-3 6 15 895.53 882.44 20.65 o
-1 6 15 1030.24 1012.44 18.75 o
1 6 15 1031.16 1037.02 16.11 o
3 6 15 895.21 888.39 16.89 o
5 6 15 488.54 452.53 21.47 o
-2 7 15 660.01 612.49 19.40 o
0 7 15 983.51 970.99 18.98 o
2 7 15 663.51 610.94 15.44 o
4 7 15 518.13 495.62 29.29 o
-1 8 15 513.73 463.61 38.96 o
1 8 15 511.08 454.39 39.05 o
3 8 15 631.86 602.85 49.30 o
0 0 16 14898.50 15403.50 218.48 o
1 1 16 7.60 6.48 1.18 o
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2 2 16 7817.16 7694.54 80.07 o
-1 3 16 0.90 8.83 1.13 o
1 3 16 0.90 9.42 1.13 o
3 3 16 0.80 4.71 1.76 <
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0 4 16 4194.53 4123.27 49.50 o
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