#------------------------------------------------------------------------------
#$Date: 2023-12-20 05:03:28 +0200 (Wed, 20 Dec 2023) $
#$Revision: 288434 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022978.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_2022978
_cell_angle_alpha                90.000
_cell_angle_beta                 91.202
_cell_angle_gamma                90.000
_cell_length_a                   8.6010
_cell_length_b                   15.0435
_cell_length_c                   11.7218
_exptl_crystal_F_000             984.00
_reflns_d_resolution_high        0.6927
_cod_data_source_file            yz20442csup15.hkl
_cod_data_source_block           2c
_shelx_title                     ' Simon in P2(1)/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            520.54
_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 0 641.84 913.11 20.17 o
4 0 0 208327.38 205731.58 2117.81 o
6 0 0 1154.67 1170.37 47.84 o
8 0 0 24935.12 25425.10 379.01 o
10 0 0 5437.81 5758.26 238.92 o
1 1 0 52306.91 54534.18 288.88 o
2 1 0 54.40 110.24 10.24 o
3 1 0 41134.74 41253.31 226.52 o
4 1 0 14391.38 14547.02 123.83 o
5 1 0 14356.33 14490.25 134.51 o
6 1 0 4882.21 4781.60 68.72 o
7 1 0 9154.68 8882.27 120.50 o
8 1 0 8712.50 9145.41 137.85 o
9 1 0 27.61 24.90 27.27 o
10 1 0 3068.20 3016.49 99.25 o
11 1 0 68.70 121.80 57.96 o
0 2 0 5423.21 5650.87 58.93 o
1 2 0 36848.40 37727.36 176.14 o
2 2 0 20642.48 21083.49 117.50 o
3 2 0 92288.56 94715.97 651.05 o
4 2 0 2351.67 2414.06 47.21 o
5 2 0 587.61 644.35 39.76 o
6 2 0 3330.88 3178.38 68.08 o
7 2 0 51761.21 51756.62 362.73 o
8 2 0 67.71 51.56 21.15 o
9 2 0 1793.07 1751.26 73.29 o
10 2 0 749.72 723.32 54.56 o
11 2 0 18979.20 19547.78 399.41 o
1 3 0 8678.71 8915.46 55.67 o
2 3 0 4318.01 4321.93 42.15 o
3 3 0 160.78 214.06 12.45 o
4 3 0 15794.57 15943.78 139.00 o
5 3 0 5978.58 5949.27 109.61 o
6 3 0 19236.26 18884.11 191.12 o
7 3 0 289.70 327.88 25.56 o
8 3 0 19079.61 19330.31 202.33 o
9 3 0 1432.11 1461.08 63.21 o
10 3 0 12255.79 12346.99 232.04 o
11 3 0 945.01 932.60 90.08 o
0 4 0 149464.42 157142.95 1108.24 o
1 4 0 40738.16 41879.77 180.71 o
2 4 0 29622.74 30472.93 168.41 o
3 4 0 1969.62 1921.11 39.02 o
4 4 0 54992.41 56091.55 344.68 o
5 4 0 40512.54 40362.72 317.83 o
6 4 0 1451.05 1496.48 53.83 o
7 4 0 538.96 624.30 36.71 o
8 4 0 6209.46 6236.71 114.77 o
9 4 0 17361.96 17224.79 250.18 o
10 4 0 1015.33 1029.20 61.49 o
11 4 0 618.66 512.83 58.90 o
1 5 0 66548.73 67620.17 313.89 o
2 5 0 5.28 50.41 11.03 o
3 5 0 47877.98 47932.27 307.31 o
4 5 0 16.72 35.28 14.06 o
5 5 0 17321.55 17310.25 156.18 o
6 5 0 218.84 233.23 22.33 o
7 5 0 9842.32 9561.97 141.58 o
8 5 0 77.66 78.31 25.05 o
9 5 0 6.54 23.55 29.75 o
10 5 0 535.19 492.35 46.53 o
11 5 0 72.61 122.23 45.15 o
12 5 0 7.57 27.84 190.58 o
0 6 0 20610.11 21714.91 221.06 o
1 6 0 614.80 838.75 22.15 o
2 6 0 102035.99 102031.55 515.81 o
3 6 0 5608.88 5610.36 72.52 o
4 6 0 3706.69 3660.12 61.35 o
5 6 0 2492.38 2493.61 53.40 o
6 6 0 28305.86 28148.02 253.58 o
7 6 0 4571.70 4702.39 108.25 o
8 6 0 844.63 742.69 47.61 o
9 6 0 2784.31 2714.19 94.38 o
10 6 0 2865.40 2822.59 114.51 o
11 6 0 1551.90 1528.58 104.62 o
1 7 0 7217.95 7122.02 72.97 o
2 7 0 3935.66 3749.57 54.25 o
3 7 0 14996.91 14886.86 130.44 o
4 7 0 5828.59 6010.25 90.20 o
5 7 0 1442.27 1599.15 41.07 o
6 7 0 25318.51 25343.77 258.72 o
7 7 0 3921.59 3978.36 102.79 o
8 7 0 4381.24 4260.13 114.11 o
9 7 0 262.41 237.84 37.64 o
10 7 0 18520.64 18714.62 308.46 o
11 7 0 256.84 360.35 59.81 o
0 8 0 485.97 517.46 40.25 o
1 8 0 11088.25 10906.16 115.97 o
2 8 0 19504.83 19626.66 159.34 o
3 8 0 2252.37 2253.17 47.70 o
4 8 0 2247.87 2332.17 61.47 o
5 8 0 31687.92 31941.78 281.03 o
6 8 0 9115.34 9163.25 168.21 o
7 8 0 6500.03 6625.11 143.03 o
8 8 0 1742.72 1692.61 76.84 o
9 8 0 24311.92 24870.15 342.47 o
10 8 0 591.78 527.42 55.29 o
11 8 0 2090.92 2195.22 167.49 o
1 9 0 19801.99 19576.88 189.31 o
2 9 0 3956.95 4019.45 64.58 o
3 9 0 14642.50 14261.89 149.14 o
4 9 0 1720.24 1794.40 53.59 o
5 9 0 6610.02 6621.10 133.62 o
6 9 0 11550.26 11561.88 189.63 o
7 9 0 2128.20 2118.03 87.05 o
8 9 0 5423.23 5357.62 145.03 o
9 9 0 7.02 49.96 39.17 o
10 9 0 7749.89 7576.16 247.41 o
11 9 0 24.67 18.27 110.42 o
0 10 0 16937.64 18352.17 276.11 o
1 10 0 12097.94 12296.42 152.49 o
2 10 0 69159.73 69635.87 570.60 o
3 10 0 18649.69 18924.43 200.10 o
4 10 0 8870.92 8864.63 140.10 o
5 10 0 4497.35 4404.02 118.74 o
6 10 0 15095.10 15226.23 229.03 o
7 10 0 10641.89 10680.09 187.99 o
8 10 0 26.86 50.89 33.12 o
9 10 0 1033.59 1117.75 86.76 o
10 10 0 870.40 864.81 116.47 o
11 10 0 3063.80 2375.74 391.20 o
1 11 0 31224.38 32321.85 283.80 o
2 11 0 1256.26 1222.77 49.71 o
3 11 0 20274.63 20627.19 252.58 o
4 11 0 760.60 661.43 47.78 o
5 11 0 15395.96 15194.81 237.96 o
6 11 0 2356.67 2374.06 90.76 o
7 11 0 1442.88 1338.69 75.48 o
8 11 0 1147.82 1105.53 73.20 o
9 11 0 1237.04 1204.63 92.87 o
10 11 0 1548.19 1545.22 261.01 o
0 12 0 32974.78 34152.92 557.29 o
1 12 0 176.40 169.80 25.89 o
2 12 0 227.35 278.92 37.33 o
3 12 0 6493.31 6471.27 154.41 o
4 12 0 18588.78 18121.21 271.95 o
5 12 0 6313.00 6155.57 172.50 o
6 12 0 1106.50 1033.27 75.69 o
7 12 0 9974.67 9848.66 222.86 o
8 12 0 5595.30 5402.75 177.73 o
9 12 0 7762.17 7646.64 270.25 o
10 12 0 1964.86 1970.85 262.06 o
1 13 0 8.04 77.23 37.77 o
2 13 0 1951.84 1986.29 80.00 o
3 13 0 132.35 156.47 36.98 o
4 13 0 7533.87 7669.10 181.94 o
5 13 0 116.64 102.76 40.19 o
6 13 0 9423.79 9186.11 241.04 o
7 13 0 1.91 43.35 39.04 o
8 13 0 10440.88 10102.75 265.21 o
9 13 0 104.42 -74.05 83.07 o
0 14 0 26086.13 26913.48 508.20 o
1 14 0 8260.94 8512.06 196.36 o
2 14 0 1183.00 1332.07 74.99 o
3 14 0 27532.84 27923.76 390.71 o
4 14 0 14749.15 14610.21 295.80 o
5 14 0 164.28 128.39 40.98 o
6 14 0 136.04 152.11 47.30 o
7 14 0 23257.40 22554.01 393.41 o
8 14 0 1378.98 1241.77 110.99 o
9 14 0 554.75 635.50 157.21 o
1 15 0 21062.83 21362.39 336.61 o
2 15 0 662.99 678.62 62.76 o
3 15 0 14293.20 13858.91 317.21 o
4 15 0 65.24 58.12 38.86 o
5 15 0 8124.11 7863.49 231.03 o
6 15 0 4206.20 3791.80 156.99 o
7 15 0 1428.63 1255.88 97.48 o
8 15 0 43.87 99.97 67.00 o
0 16 0 39036.90 39039.46 735.73 o
1 16 0 576.19 597.88 61.78 o
2 16 0 3369.94 3658.28 157.43 o
3 16 0 2288.08 2201.93 118.94 o
4 16 0 22711.74 22493.22 379.58 o
5 16 0 33.23 30.50 46.37 o
6 16 0 153.96 94.30 50.70 o
7 16 0 2927.50 2615.21 162.15 o
8 16 0 4471.64 3751.25 509.89 o
1 17 0 6213.87 6387.70 197.69 o
2 17 0 593.63 530.55 67.30 o
3 17 0 7527.95 7518.16 223.22 o
4 17 0 4906.96 4844.94 171.16 o
5 17 0 1127.09 1058.19 106.20 o
6 17 0 1696.31 1627.25 125.56 o
7 17 0 3708.41 3457.78 296.67 o
0 18 0 1356.69 1606.21 151.35 o
1 18 0 271.71 242.65 54.97 o
2 18 0 3566.54 3847.56 170.43 o
3 18 0 3671.02 3788.69 171.23 o
4 18 0 1850.48 1870.07 124.55 o
5 18 0 5793.14 5421.71 227.15 o
6 18 0 2180.70 2163.29 229.62 o
1 19 0 3819.53 3918.48 189.09 o
2 19 0 917.66 1036.94 94.39 o
3 19 0 2394.20 2567.39 155.46 o
4 19 0 2339.42 2260.29 197.65 o
5 19 0 911.44 972.68 169.08 o
0 20 0 8963.88 8385.25 585.94 o
1 20 0 2690.29 2679.21 189.78 o
2 20 0 8030.62 7807.91 290.10 o
3 20 0 443.20 579.69 174.00 o
1 21 0 9675.31 9813.93 624.28 o
2 21 0 10.21 199.42 165.39 o
-11 0 1 18838.98 19777.09 533.30 o
-9 0 1 5746.88 5649.13 171.60 o
-7 0 1 58627.88 57477.99 656.52 o
-5 0 1 6301.58 6163.20 119.12 o
-3 0 1 35851.36 34704.80 337.12 o
-1 0 1 5353.14 5006.26 101.95 o
1 0 1 2573.08 2804.48 27.97 o
3 0 1 21869.85 21168.16 205.17 o
5 0 1 2479.39 2567.52 57.20 o
7 0 1 37535.09 37358.16 384.05 o
9 0 1 6770.51 7120.77 208.28 o
11 0 1 18542.97 19576.38 451.79 o
-11 1 1 4010.64 4092.75 164.49 o
-10 1 1 1374.74 1338.31 76.10 o
-9 1 1 734.44 724.98 43.05 o
-8 1 1 29594.43 29602.50 281.01 o
-7 1 1 547.24 500.53 36.17 o
-6 1 1 8437.59 8496.57 112.14 o
-5 1 1 5015.90 4866.12 77.81 o
-4 1 1 40119.03 39087.64 306.34 o
-3 1 1 11778.31 12222.65 95.29 o
-2 1 1 14421.29 14605.40 95.52 o
-1 1 1 31200.50 31627.84 235.20 o
0 1 1 5773.70 5134.14 245.38 o
1 1 1 24192.40 24399.53 129.05 o
2 1 1 160.31 251.99 10.23 o
3 1 1 23666.22 23872.60 212.02 o
4 1 1 9573.90 9126.52 88.47 o
5 1 1 14160.85 13859.46 117.76 o
6 1 1 3587.89 3457.58 60.27 o
7 1 1 1380.45 1394.96 41.92 o
8 1 1 17619.18 17716.41 198.21 o
9 1 1 2289.08 2434.28 103.92 o
10 1 1 2708.91 2618.25 105.58 o
11 1 1 54.48 80.49 40.74 o
-12 2 1 401.37 -210.87 245.26 o
-11 2 1 279.51 323.05 63.37 o
-10 2 1 3901.66 4167.96 139.85 o
-9 2 1 6639.29 6514.87 124.44 o
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-6 2 1 926.54 871.79 36.78 o
-5 2 1 18666.47 18344.98 186.58 o
-4 2 1 44819.21 43624.67 324.05 o
-3 2 1 3259.85 3500.42 51.28 o
-2 2 1 2490.47 2518.10 30.17 o
-1 2 1 22716.17 23621.05 120.31 o
0 2 1 81922.37 86873.49 502.81 o
1 2 1 19237.23 19747.53 90.58 o
2 2 1 6150.82 6313.34 45.64 o
3 2 1 18722.56 19442.12 145.78 o
4 2 1 89382.59 88764.48 751.99 o
5 2 1 21712.94 21196.60 165.65 o
6 2 1 1796.12 1935.97 51.17 o
7 2 1 976.53 1054.85 40.37 o
8 2 1 17093.58 17249.47 183.89 o
9 2 1 8204.84 8627.39 156.15 o
10 2 1 693.43 697.58 70.43 o
11 2 1 43.05 138.68 42.46 o
-12 3 1 1477.42 1115.77 361.91 o
-11 3 1 1856.69 1956.13 117.20 o
-10 3 1 46.40 75.17 40.69 o
-9 3 1 298.02 326.54 33.84 o
-8 3 1 4090.22 4107.47 90.56 o
-7 3 1 555.41 568.98 34.93 o
-6 3 1 231.23 272.88 26.13 o
-5 3 1 7499.53 7471.83 109.87 o
-4 3 1 2770.35 2501.81 56.00 o
-3 3 1 36131.94 37300.23 248.62 o
-2 3 1 431.79 544.69 16.93 o
-1 3 1 60516.30 61671.00 295.84 o
0 3 1 4131.70 4189.44 40.18 o
1 3 1 102457.27 104175.02 505.84 o
2 3 1 445.19 530.46 17.63 o
3 3 1 53009.27 53367.79 350.67 o
4 3 1 10.33 68.69 11.78 o
5 3 1 25274.54 25129.50 192.69 o
6 3 1 647.42 667.23 31.84 o
7 3 1 11767.33 11816.68 142.51 o
8 3 1 792.16 826.98 39.93 o
9 3 1 1890.53 1893.38 73.89 o
10 3 1 599.23 547.72 47.55 o
11 3 1 174.74 243.27 45.01 o
12 3 1 416.49 443.18 206.93 o
-12 4 1 4215.75 3961.36 584.56 o
-11 4 1 7805.41 8020.42 227.17 o
-10 4 1 1357.80 1366.15 82.44 o
-9 4 1 4755.13 4724.70 109.40 o
-8 4 1 3368.84 3482.38 82.49 o
-7 4 1 26713.54 25985.23 252.73 o
-6 4 1 21386.52 21453.15 216.16 o
-5 4 1 4189.52 4236.82 82.32 o
-4 4 1 247.37 267.48 18.72 o
-3 4 1 33199.84 33101.07 240.99 o
-2 4 1 68549.88 69040.15 358.49 o
-1 4 1 1284.83 1471.04 24.89 o
0 4 1 600.89 667.32 17.19 o
1 4 1 6958.90 7096.49 57.18 o
2 4 1 91126.24 92102.38 546.86 o
3 4 1 14878.30 14940.06 133.51 o
4 4 1 431.64 458.67 31.09 o
5 4 1 1308.30 1389.31 32.26 o
6 4 1 35188.30 35113.12 265.86 o
7 4 1 20857.09 20753.39 207.02 o
8 4 1 505.54 448.97 31.68 o
9 4 1 3458.02 3571.62 107.20 o
10 4 1 4337.09 4473.31 136.52 o
11 4 1 9472.88 9944.43 298.90 o
-11 5 1 1478.31 1565.69 102.19 o
-10 5 1 10206.08 10258.13 215.33 o
-9 5 1 1682.63 1706.30 67.37 o
-8 5 1 17629.70 17381.79 212.65 o
-7 5 1 4287.85 4296.96 86.60 o
-6 5 1 29846.30 30575.17 266.33 o
-5 5 1 2264.73 2181.97 54.03 o
-4 5 1 26146.87 25778.98 195.65 o
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-2 5 1 23888.48 24278.52 166.21 o
-1 5 1 661.80 771.30 23.49 o
0 5 1 5338.11 5544.01 60.87 o
1 5 1 5524.93 5778.23 61.94 o
2 5 1 1600.42 1749.36 38.12 o
3 5 1 11.93 85.37 16.98 o
4 5 1 5957.33 5791.26 80.92 o
5 5 1 213.63 256.41 16.91 o
6 5 1 14606.32 14952.25 165.54 o
7 5 1 313.05 296.73 35.89 o
8 5 1 11037.17 10711.02 169.91 o
9 5 1 9.49 -1.54 33.05 o
10 5 1 11018.04 11158.62 221.99 o
11 5 1 257.83 171.78 48.64 o
-11 6 1 1311.09 1359.08 104.75 o
-10 6 1 802.58 709.22 60.03 o
-9 6 1 29583.99 29753.77 314.21 o
-8 6 1 87.85 64.30 25.37 o
-7 6 1 1417.82 1433.47 63.06 o
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-4 6 1 1163.49 1163.11 38.06 o
-3 6 1 3228.85 3409.58 56.84 o
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0 6 1 1206.05 1043.30 28.87 o
1 6 1 34541.57 35779.27 227.58 o
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3 6 1 18939.58 19150.55 174.72 o
4 6 1 2112.17 2122.95 57.46 o
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6 6 1 5873.83 5768.93 102.61 o
7 6 1 198.89 142.08 27.51 o
8 6 1 178.57 144.73 28.29 o
9 6 1 32712.48 32252.07 364.73 o
10 6 1 280.03 304.11 39.35 o
11 6 1 600.75 459.48 66.27 o
-11 7 1 1640.71 1552.69 111.72 o
-10 7 1 1991.14 2039.83 98.44 o
-9 7 1 210.64 266.14 38.27 o
-8 7 1 3637.66 3689.38 104.82 o
-7 7 1 337.07 329.94 34.54 o
-6 7 1 4754.11 4885.14 93.82 o
-5 7 1 5219.43 5209.54 83.39 o
-4 7 1 7016.55 6956.69 95.95 o
-3 7 1 22144.99 22032.30 180.64 o
-2 7 1 3312.32 3188.96 60.12 o
-1 7 1 42584.81 42710.08 285.00 o
0 7 1 291.00 384.31 22.67 o
1 7 1 41376.55 42001.09 290.71 o
2 7 1 75.66 166.01 16.87 o
3 7 1 38514.61 38682.62 291.83 o
4 7 1 4640.02 4648.99 85.61 o
5 7 1 19738.08 19649.09 198.32 o
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10 7 1 733.37 789.95 61.93 o
11 7 1 10.17 62.81 48.89 o
-11 8 1 34.28 -4.19 52.09 o
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-5 8 1 2007.00 2119.85 57.09 o
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7 8 1 6.84 77.13 26.92 o
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-3 9 1 6307.02 6429.44 113.63 o
-2 9 1 16308.73 16252.40 154.04 o
-1 9 1 28412.71 28168.18 248.70 o
0 9 1 39.52 51.25 21.17 o
1 9 1 31548.13 32588.17 319.78 o
2 9 1 33.82 90.61 23.39 o
3 9 1 13609.33 13469.89 176.82 o
4 9 1 1769.92 1805.77 58.52 o
5 9 1 13993.87 14292.98 217.30 o
6 9 1 7895.25 7894.83 152.62 o
7 9 1 2133.92 2138.72 83.66 o
8 9 1 2466.59 2331.78 97.49 o
9 9 1 3275.01 3270.50 178.66 o
10 9 1 6942.35 6983.08 195.87 o
11 9 1 259.15 438.85 177.60 o
-10 10 1 927.44 791.96 98.23 o
-9 10 1 21345.17 21640.88 409.40 o
-8 10 1 3051.17 2762.40 101.43 o
-7 10 1 5286.55 5297.63 139.68 o
-6 10 1 263.58 243.31 31.67 o
-5 10 1 34417.80 34818.18 360.39 o
-4 10 1 11500.50 11414.78 152.31 o
-3 10 1 3698.32 3832.07 84.43 o
-2 10 1 341.47 335.30 24.64 o
-1 10 1 13642.32 13785.60 165.62 o
0 10 1 18524.94 19618.65 212.51 o
1 10 1 2358.25 2540.97 73.83 o
2 10 1 172.98 205.15 27.39 o
3 10 1 484.72 498.84 38.53 o
4 10 1 12752.08 12721.46 192.25 o
5 10 1 21045.30 21450.03 287.47 o
6 10 1 196.64 220.81 34.13 o
7 10 1 4158.52 4095.63 125.60 o
8 10 1 3580.56 3421.04 133.65 o
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10 10 1 744.95 859.11 106.84 o
-10 11 1 4529.00 3881.80 252.62 o
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