#------------------------------------------------------------------------------
#$Date: 2020-08-23 07:27:22 +0300 (Sun, 23 Aug 2020) $
#$Revision: 255590 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/35/2243551.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_2243551
_cell_angle_alpha                90.000
_cell_angle_beta                 96.727
_cell_angle_gamma                90.000
_cell_length_a                   12.2315
_cell_length_b                   4.2432
_cell_length_c                   6.3039
_exptl_crystal_F_000             480.00
_reflns_d_resolution_high        0.6593
_cod_data_source_file            hb7938Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' sad in P2(1)/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            292.23
_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 4022.89 3461.20 471.13 o
4 0 0 26433.32 26045.12 318.45 o
6 0 0 38697.92 38960.65 759.49 o
8 0 0 7344.28 7333.72 238.86 o
10 0 0 16277.65 16828.92 359.08 o
12 0 0 11084.77 12184.39 341.22 o
14 0 0 54.33 -72.33 72.33 o
16 0 0 1937.12 2102.36 282.00 o
18 0 0 1185.66 1442.00 322.16 o
1 1 0 10515.87 10778.93 89.63 o
2 1 0 36381.87 37100.83 383.72 o
3 1 0 1375.78 1283.97 87.10 o
4 1 0 38351.91 39618.30 358.49 o
5 1 0 24900.40 25113.12 193.10 o
6 1 0 2949.83 2986.53 78.85 o
7 1 0 4146.17 3917.38 125.39 o
8 1 0 16027.00 15400.84 336.93 o
9 1 0 2271.33 2072.02 89.02 o
10 1 0 6025.35 5701.01 201.12 o
11 1 0 1893.77 1758.83 98.43 o
12 1 0 1165.65 1112.15 87.86 o
13 1 0 1380.64 1496.06 98.37 o
14 1 0 3865.97 4055.67 160.87 o
15 1 0 393.74 378.72 111.66 o
16 1 0 523.09 770.70 132.00 o
17 1 0 1163.28 1432.64 152.55 o
18 1 0 297.82 223.92 108.93 o
0 2 0 3121.34 3361.01 60.00 o
1 2 0 14486.11 14791.25 145.32 o
2 2 0 1203.52 1165.10 37.52 o
3 2 0 32079.33 32939.43 406.70 o
4 2 0 451.06 471.69 24.31 o
5 2 0 2403.58 2397.24 60.26 o
6 2 0 6065.86 6301.33 93.16 o
7 2 0 9190.66 8701.80 203.82 o
8 2 0 83.76 111.95 37.47 o
9 2 0 12466.12 12265.10 315.06 o
10 2 0 367.11 375.24 62.80 o
11 2 0 58.99 39.27 65.37 o
12 2 0 235.40 169.45 95.61 o
13 2 0 3708.33 3572.54 246.21 o
14 2 0 335.22 220.15 105.20 o
15 2 0 1819.33 2258.32 162.36 o
16 2 0 524.20 610.08 121.96 o
17 2 0 30.68 31.87 106.09 o
1 3 0 16842.55 17332.59 158.59 o
2 3 0 3157.87 3226.32 60.28 o
3 3 0 1078.05 1150.35 52.82 o
4 3 0 1289.82 1360.46 50.60 o
5 3 0 10616.38 10654.63 236.78 o
6 3 0 17.19 39.29 36.88 o
7 3 0 5839.82 5938.56 110.60 o
8 3 0 2132.36 2090.42 109.55 o
9 3 0 349.20 363.76 65.77 o
10 3 0 201.35 241.79 78.46 o
11 3 0 7018.86 7359.90 397.17 o
12 3 0 90.98 60.18 94.84 o
13 3 0 487.06 517.70 116.56 o
14 3 0 386.49 471.65 127.21 o
15 3 0 524.47 527.59 129.59 o
16 3 0 29.93 162.70 117.66 o
0 4 0 6112.83 6202.07 165.23 o
1 4 0 1339.52 1318.03 59.22 o
2 4 0 3673.89 3694.61 79.09 o
3 4 0 2731.30 2878.28 85.24 o
4 4 0 3551.15 3635.80 96.39 o
5 4 0 290.08 390.18 55.00 o
6 4 0 8119.61 8416.26 135.99 o
7 4 0 712.61 741.02 67.91 o
8 4 0 21.33 60.91 56.95 o
9 4 0 1468.36 1502.97 115.28 o
10 4 0 1473.60 1462.19 127.24 o
11 4 0 18.59 -46.10 86.76 o
12 4 0 1589.34 1950.82 177.52 o
13 4 0 377.40 353.24 118.24 o
14 4 0 32.96 -53.41 113.51 o
1 5 0 121.07 109.91 53.02 o
2 5 0 4587.38 4727.32 126.54 o
3 5 0 262.48 237.12 63.61 o
4 5 0 3635.77 3819.92 116.42 o
5 5 0 46.76 34.85 58.46 o
6 5 0 152.81 171.88 65.44 o
7 5 0 16.70 32.36 71.69 o
8 5 0 3495.64 3485.02 161.85 o
9 5 0 7.96 -22.72 78.35 o
10 5 0 638.36 783.18 112.12 o
11 5 0 141.35 95.76 105.50 o
0 6 0 2208.62 2239.78 201.25 o
1 6 0 379.01 430.47 87.58 o
2 6 0 152.37 216.61 82.62 o
3 6 0 768.23 925.92 102.39 o
4 6 0 634.79 594.40 96.78 o
5 6 0 29.95 51.88 95.27 o
6 6 0 464.48 471.81 131.40 o
-17 0 1 9.19 -117.72 117.72 o
-15 0 1 4559.18 5250.82 211.33 o
-13 0 1 2544.02 2786.66 155.41 o
-11 0 1 257.41 371.21 93.76 o
-9 0 1 20562.73 21970.24 330.27 o
-7 0 1 16459.54 16666.53 252.71 o
-5 0 1 17388.27 17522.81 517.66 o
-3 0 1 58654.42 57305.26 1481.27 o
-1 0 1 3446.63 3525.59 104.42 o
1 0 1 11061.74 10475.25 541.13 o
3 0 1 85396.03 80346.69 2210.13 o
5 0 1 405.94 309.80 76.43 o
7 0 1 28302.06 25530.43 2058.34 o
9 0 1 8516.71 8428.70 271.22 o
11 0 1 146.28 216.34 100.03 o
13 0 1 6235.27 6251.05 347.89 o
15 0 1 2756.06 2699.54 208.45 o
17 0 1 356.17 412.36 135.84 o
-18 1 1 18.75 75.99 119.48 o
-17 1 1 1178.55 1355.96 159.68 o
-16 1 1 104.88 116.24 108.32 o
-15 1 1 546.52 538.20 101.32 o
-14 1 1 2610.20 2705.29 114.84 o
-13 1 1 2551.18 2740.29 114.97 o
-12 1 1 874.50 871.01 88.05 o
-11 1 1 5988.13 6086.52 149.57 o
-10 1 1 7306.10 6958.48 275.18 o
-9 1 1 608.75 650.79 55.68 o
-8 1 1 5758.46 5639.60 99.63 o
-7 1 1 12612.13 12314.25 227.33 o
-6 1 1 221.26 246.51 30.06 o
-5 1 1 20955.20 20549.61 158.65 o
-4 1 1 10684.13 11019.49 119.98 o
-3 1 1 106.02 125.99 12.42 o
-2 1 1 37620.23 37476.86 346.40 o
-1 1 1 35218.54 34499.60 369.41 o
0 1 1 3048.66 3136.51 48.23 o
1 1 1 20822.96 20707.43 201.64 o
2 1 1 26227.22 26067.59 298.48 o
3 1 1 3935.76 3845.05 79.81 o
4 1 1 5248.36 5116.87 62.54 o
5 1 1 19463.64 18735.46 284.82 o
6 1 1 91.23 97.22 30.25 o
7 1 1 8666.39 8181.23 180.70 o
8 1 1 11744.49 11001.63 280.68 o
9 1 1 3962.99 3672.75 108.63 o
10 1 1 2704.35 2381.27 101.52 o
11 1 1 6338.18 5991.54 189.47 o
12 1 1 2171.78 2128.58 171.11 o
13 1 1 593.82 606.36 93.93 o
14 1 1 1131.70 1263.78 115.67 o
15 1 1 845.31 781.50 127.67 o
16 1 1 124.66 124.97 98.66 o
17 1 1 1207.70 1295.47 123.65 o
-17 2 1 33.70 19.22 93.57 o
-16 2 1 1518.22 1662.86 140.13 o
-15 2 1 16.64 6.07 89.00 o
-14 2 1 131.09 204.90 114.26 o
-13 2 1 869.11 821.01 109.81 o
-12 2 1 6972.86 7499.48 279.23 o
-11 2 1 276.79 220.92 79.31 o
-10 2 1 6890.10 6686.08 165.92 o
-9 2 1 2124.66 2027.91 108.30 o
-8 2 1 3290.09 3078.46 106.06 o
-7 2 1 142.74 176.16 43.20 o
-6 2 1 30633.47 30380.28 302.33 o
-5 2 1 145.29 177.32 23.78 o
-4 2 1 8453.62 8216.33 89.12 o
-3 2 1 5077.19 5397.46 71.91 o
-2 2 1 11171.50 11148.88 115.20 o
-1 2 1 745.07 657.63 27.37 o
0 2 1 51787.16 51311.93 901.57 o
1 2 1 3498.04 3386.23 89.18 o
2 2 1 6027.21 6124.34 91.30 o
3 2 1 1318.93 1340.24 34.96 o
4 2 1 21485.21 21012.64 303.92 o
5 2 1 13.81 28.06 17.40 o
6 2 1 21877.10 21469.34 390.41 o
7 2 1 218.92 204.07 38.89 o
8 2 1 385.53 422.43 48.52 o
9 2 1 1869.91 1678.60 75.70 o
10 2 1 7747.95 7185.93 160.65 o
11 2 1 4.98 -60.02 80.33 o
12 2 1 5334.00 5202.70 304.74 o
13 2 1 703.52 650.18 119.29 o
14 2 1 48.53 -49.98 101.33 o
15 2 1 12.07 -87.84 101.77 o
16 2 1 1638.45 1716.22 173.82 o
17 2 1 41.84 -20.82 102.77 o
-16 3 1 917.79 1086.17 129.10 o
-15 3 1 54.12 66.23 104.21 o
-14 3 1 2815.46 2957.93 183.30 o
-13 3 1 92.93 100.11 102.65 o
-12 3 1 64.95 46.21 89.96 o
-11 3 1 905.63 940.97 98.01 o
-10 3 1 2593.88 2541.65 120.64 o
-9 3 1 19.06 1.44 55.75 o
-8 3 1 12241.90 12185.08 248.62 o
-7 3 1 505.65 494.22 52.45 o
-6 3 1 286.74 290.86 42.91 o
-5 3 1 2528.65 2575.47 71.57 o
-4 3 1 22469.65 22410.85 147.63 o
-3 3 1 5.29 14.23 23.72 o
-2 3 1 12000.68 11903.18 131.94 o
-1 3 1 3015.89 2967.47 54.00 o
0 3 1 266.47 278.59 27.69 o
1 3 1 799.68 852.96 42.88 o
2 3 1 16912.31 17180.90 319.07 o
3 3 1 5.68 10.48 28.20 o
4 3 1 15526.14 15481.80 249.55 o
5 3 1 3149.72 2981.31 59.68 o
6 3 1 2932.04 2755.74 78.92 o
7 3 1 236.36 324.27 49.10 o
8 3 1 10692.12 10650.29 312.75 o
9 3 1 228.45 240.45 72.99 o
10 3 1 1138.21 1135.92 107.97 o
11 3 1 674.41 721.14 106.10 o
12 3 1 367.25 375.49 108.58 o
13 3 1 53.28 109.44 107.55 o
14 3 1 3052.08 2899.28 205.99 o
15 3 1 165.49 204.18 122.25 o
-14 4 1 65.18 61.28 132.85 o
-13 4 1 1369.28 1382.49 175.25 o
-12 4 1 797.29 830.82 123.98 o
-11 4 1 179.36 193.26 96.69 o
-10 4 1 596.89 669.42 101.84 o
-9 4 1 4052.72 4036.35 130.26 o
-8 4 1 347.76 337.99 59.67 o
-7 4 1 933.73 903.25 67.41 o
-6 4 1 3159.26 3129.50 91.90 o
-5 4 1 852.15 961.31 65.25 o
-4 4 1 674.98 768.39 59.05 o
-3 4 1 5980.92 6031.35 97.71 o
-2 4 1 1311.61 1258.01 57.96 o
-1 4 1 3621.27 3651.88 81.86 o
0 4 1 3748.40 3701.45 76.40 o
1 4 1 7203.83 7121.73 120.59 o
2 4 1 624.82 648.26 49.48 o
3 4 1 4939.68 4967.68 97.57 o
4 4 1 1969.26 2008.08 85.86 o
5 4 1 43.40 51.09 52.05 o
6 4 1 2333.20 2342.64 105.14 o
7 4 1 1491.90 1553.30 92.06 o
8 4 1 26.38 47.11 60.41 o
9 4 1 4287.21 4710.89 166.11 o
10 4 1 697.28 637.18 103.24 o
11 4 1 123.36 30.65 92.88 o
12 4 1 731.82 652.75 121.85 o
13 4 1 1244.71 1049.03 142.85 o
14 4 1 0.21 47.21 121.08 o
-11 5 1 1787.99 1889.01 217.93 o
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-9 5 1 6.80 106.41 113.58 o
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-7 5 1 1525.74 1397.46 123.17 o
-6 5 1 31.71 72.62 71.35 o
-5 5 1 3315.51 3383.43 116.06 o
-4 5 1 248.84 294.16 60.66 o
-3 5 1 0.33 57.32 56.05 o
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0 5 1 32.24 30.41 52.89 o
1 5 1 2050.64 2175.71 101.32 o
2 5 1 13.66 40.64 55.35 o
3 5 1 179.79 212.63 66.06 o
4 5 1 309.53 353.93 68.53 o
5 5 1 3889.68 3980.78 132.84 o
6 5 1 195.51 222.80 73.51 o
7 5 1 988.97 1018.78 99.01 o
8 5 1 1.77 28.87 89.32 o
9 5 1 473.02 343.91 118.62 o
10 5 1 35.78 -15.09 111.45 o
11 5 1 1484.94 1614.33 169.85 o
-6 6 1 915.71 819.21 135.22 o
-5 6 1 803.58 710.16 118.35 o
-4 6 1 155.62 135.20 97.87 o
-3 6 1 647.32 750.69 110.80 o
-2 6 1 213.54 219.00 95.17 o
-1 6 1 95.79 118.28 93.92 o
0 6 1 941.68 1015.37 111.22 o
1 6 1 194.89 276.38 94.67 o
2 6 1 164.54 195.70 92.25 o
3 6 1 1402.24 1479.45 131.57 o
4 6 1 532.11 545.68 106.86 o
5 6 1 28.29 158.08 100.85 o
6 6 1 558.75 662.08 120.44 o
-18 0 2 1098.74 1181.25 178.09 o
-16 0 2 2012.26 2314.70 176.90 o
-14 0 2 231.52 392.56 111.78 o
-12 0 2 15876.27 16565.89 289.91 o
-10 0 2 4109.19 4090.55 155.09 o
-8 0 2 6111.00 6466.90 176.64 o
-6 0 2 46094.54 47290.05 1751.65 o
-4 0 2 11341.05 11555.97 236.72 o
-2 0 2 30684.21 32053.41 842.18 o
0 0 2 83190.10 83582.62 854.40 o
2 0 2 1471.99 1630.12 35.79 o
4 0 2 29332.54 28924.63 342.29 o
6 0 2 27712.07 25700.25 1327.78 o
8 0 2 473.45 371.52 95.21 o
10 0 2 16975.91 16953.00 1388.10 o
12 0 2 3767.02 3628.97 204.14 o
14 0 2 229.13 146.71 116.43 o
16 0 2 1687.06 1496.71 164.42 o
-18 1 2 130.53 260.03 100.16 o
-17 1 2 1205.83 1340.34 129.23 o
-16 1 2 1170.84 1443.32 127.47 o
-15 1 2 6.24 -13.48 73.66 o
-14 1 2 3116.74 3345.30 128.87 o
-13 1 2 1078.29 1185.59 91.85 o
-12 1 2 387.05 432.77 74.42 o
-11 1 2 2441.64 2462.84 94.53 o
-10 1 2 9945.81 9848.41 265.91 o
-9 1 2 575.16 639.28 54.46 o
-8 1 2 11873.91 11906.48 218.68 o
-7 1 2 11147.98 10927.56 321.60 o
-6 1 2 114.09 282.59 42.32 o
-5 1 2 8142.89 8209.23 116.12 o
-4 1 2 23641.52 23709.67 116.19 o
-3 1 2 1994.49 2248.32 36.72 o
-2 1 2 35146.40 36694.69 258.97 o
-1 1 2 11423.94 11705.25 141.25 o
0 1 2 6090.29 6290.21 62.18 o
1 1 2 10148.46 10357.41 131.27 o
2 1 2 31207.71 31246.61 227.76 o
3 1 2 2362.00 2691.50 74.77 o
4 1 2 12433.96 12331.52 136.35 o
5 1 2 17156.52 16600.17 154.82 o
6 1 2 4003.95 4152.59 101.48 o
7 1 2 508.45 532.37 58.00 o
8 1 2 13889.68 12765.56 361.99 o
9 1 2 1742.52 1638.26 100.70 o
10 1 2 1732.67 1735.32 194.39 o
11 1 2 2391.83 2285.04 127.35 o
12 1 2 1901.58 1743.36 117.81 o
13 1 2 475.92 578.56 93.62 o
14 1 2 2703.11 2702.89 186.06 o
15 1 2 1040.59 1079.28 132.72 o
16 1 2 57.60 151.53 89.38 o
17 1 2 457.39 459.48 101.07 o
-17 2 2 35.10 71.46 100.09 o
-16 2 2 144.97 -0.19 98.57 o
-15 2 2 2686.11 3057.24 190.74 o
-14 2 2 386.23 388.54 95.17 o
-13 2 2 1765.06 1754.67 124.38 o
-12 2 2 143.41 178.85 83.24 o
-11 2 2 1179.95 1287.78 104.57 o
-10 2 2 413.61 475.47 76.66 o
-9 2 2 11552.63 11466.35 175.35 o
-8 2 2 30.65 183.72 51.25 o
-7 2 2 5174.93 5019.72 95.91 o
-6 2 2 7470.28 7100.26 102.20 o
-5 2 2 11291.46 11005.82 104.82 o
-4 2 2 407.22 638.70 33.76 o
-3 2 2 27384.91 26878.17 134.31 o
-2 2 2 623.91 790.34 36.93 o
-1 2 2 1133.24 1129.85 35.25 o
0 2 2 1742.00 1785.95 45.34 o
1 2 2 15545.31 15118.40 197.18 o
2 2 2 1948.04 2140.07 70.43 o
3 2 2 26492.94 26159.34 376.08 o
4 2 2 4316.76 4326.57 73.00 o
5 2 2 3.67 78.74 24.33 o
6 2 2 1246.51 1276.66 53.26 o
7 2 2 13895.43 13226.22 358.86 o
8 2 2 96.76 200.34 53.70 o
9 2 2 5811.54 5497.18 280.18 o
10 2 2 195.57 207.59 70.93 o
11 2 2 208.43 103.58 90.33 o
12 2 2 447.26 540.10 113.89 o
13 2 2 3690.10 3563.21 340.73 o
14 2 2 13.73 -0.47 104.76 o
15 2 2 922.06 1025.82 136.51 o
16 2 2 391.73 327.27 113.70 o
-16 3 2 23.40 99.93 128.98 o
-15 3 2 315.18 253.58 138.32 o
-14 3 2 518.83 604.54 132.19 o
-13 3 2 1831.01 1975.13 129.56 o
-12 3 2 22.73 129.70 79.59 o
-11 3 2 5687.93 5579.56 233.65 o
-10 3 2 562.12 703.69 81.34 o
-9 3 2 462.75 525.50 68.81 o
-8 3 2 1195.05 1265.77 74.27 o
-7 3 2 5962.21 5677.49 106.86 o
-6 3 2 2.33 63.93 33.54 o
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-3 3 2 21.52 87.86 23.45 o
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0 3 2 44.28 462.35 59.38 o
1 3 2 4944.88 4997.24 85.17 o
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6 3 2 83.08 135.92 41.28 o
7 3 2 3842.01 3812.20 122.13 o
8 3 2 1462.72 1495.80 102.11 o
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10 3 2 118.06 144.26 82.11 o
11 3 2 5117.98 4960.98 190.11 o
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13 3 2 12.50 -52.45 102.68 o
14 3 2 129.38 179.00 120.98 o
15 3 2 482.84 528.21 134.71 o
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-1 4 2 101.07 223.17 43.97 o
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1 4 2 1844.45 1866.27 70.66 o
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3 4 2 1983.98 1874.78 77.01 o
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5 4 2 3.66 56.03 55.53 o
6 4 2 4930.84 4814.50 202.41 o
7 4 2 1277.26 1183.83 120.29 o
8 4 2 362.94 350.54 82.31 o
9 4 2 782.35 861.77 102.61 o
10 4 2 787.73 829.47 111.49 o
11 4 2 41.33 24.06 93.52 o
12 4 2 1400.68 1439.57 141.26 o
13 4 2 349.99 178.06 115.13 o
-11 5 2 107.94 39.83 119.18 o
-10 5 2 1274.60 1213.52 144.28 o
-9 5 2 68.78 -26.68 97.63 o
-8 5 2 2502.36 2549.13 149.40 o
-7 5 2 54.33 58.63 84.49 o
-6 5 2 23.96 27.19 77.63 o
-5 5 2 19.90 28.26 71.63 o
-4 5 2 4047.23 4000.66 139.36 o
-3 5 2 209.29 348.40 73.37 o
-2 5 2 2675.76 2644.07 115.95 o
-1 5 2 382.94 468.83 73.76 o
0 5 2 175.76 159.69 64.90 o
1 5 2 4.20 91.50 65.10 o
2 5 2 5718.65 5629.42 218.75 o
3 5 2 64.02 112.87 66.73 o
4 5 2 1160.18 1323.25 98.80 o
5 5 2 85.78 68.82 92.27 o
6 5 2 526.03 407.85 112.07 o
7 5 2 162.05 255.91 108.00 o
8 5 2 2450.09 2338.28 173.20 o
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10 5 2 353.80 476.09 139.95 o
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