#------------------------------------------------------------------------------
#$Date: 2023-12-20 05:03:28 +0200 (Wed, 20 Dec 2023) $
#$Revision: 288434 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022968.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_2022968
_cell_angle_alpha                90.000
_cell_angle_beta                 96.403
_cell_angle_gamma                90.000
_cell_length_a                   8.0938
_cell_length_b                   11.3088
_cell_length_c                   14.9798
_exptl_crystal_F_000             880.00
_reflns_d_resolution_high        0.6913
_cod_data_source_file            yz20445asup5.hkl
_cod_data_source_block           5a
_shelx_title                     ' braun in P2(1)/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            434.35
_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 20644.94 20881.82 186.46 o
4 0 0 81460.82 80079.00 640.69 o
6 0 0 38594.86 38292.01 429.88 o
8 0 0 4664.30 4497.32 183.06 o
10 0 0 23985.30 24881.82 733.16 o
1 1 0 93622.59 95369.52 525.42 o
2 1 0 862.20 934.71 20.25 o
3 1 0 28015.65 28706.07 195.28 o
4 1 0 547.34 548.60 33.76 o
5 1 0 90725.89 89843.07 555.78 o
6 1 0 582.00 617.77 48.07 o
7 1 0 9192.33 9180.74 145.92 o
8 1 0 325.60 314.04 52.12 o
9 1 0 17642.91 17822.42 327.99 o
10 1 0 8.89 88.53 78.22 o
11 1 0 7876.75 7394.22 414.26 o
0 2 0 92783.47 92523.16 694.53 o
1 2 0 4148.29 4305.09 53.66 o
2 2 0 17644.43 17517.72 112.90 o
3 2 0 1985.53 2038.84 47.21 o
4 2 0 64255.50 64782.33 525.63 o
5 2 0 65.95 31.65 30.28 o
6 2 0 42357.07 41593.68 360.24 o
7 2 0 76.58 78.44 35.02 o
8 2 0 7598.44 7749.19 181.35 o
9 2 0 310.09 165.50 74.91 o
10 2 0 15004.50 15025.33 388.81 o
11 2 0 172.24 284.27 187.88 o
1 3 0 141185.53 141644.67 897.87 o
2 3 0 6272.66 6747.12 77.15 o
3 3 0 8755.93 8558.50 104.80 o
4 3 0 2601.04 2544.34 66.20 o
5 3 0 90924.25 90496.82 592.92 o
6 3 0 1729.98 1748.95 67.44 o
7 3 0 3651.89 3543.89 103.56 o
8 3 0 517.16 478.21 67.05 o
9 3 0 20058.56 19770.67 381.92 o
10 3 0 63.81 9.86 114.72 o
0 4 0 188658.64 183777.09 1849.82 o
1 4 0 782.00 855.35 33.97 o
2 4 0 17242.91 17048.94 145.15 o
3 4 0 195.46 226.19 33.35 o
4 4 0 57680.01 57356.10 432.84 o
5 4 0 215.24 213.70 36.91 o
6 4 0 32440.19 32867.98 329.53 o
7 4 0 70.26 87.12 38.68 o
8 4 0 6154.29 6117.15 183.52 o
9 4 0 205.03 250.05 76.05 o
10 4 0 19068.44 19133.71 432.08 o
1 5 0 54296.49 52605.37 398.13 o
2 5 0 341.43 357.51 28.11 o
3 5 0 26027.17 25763.84 243.84 o
4 5 0 5523.92 5555.15 96.39 o
5 5 0 57963.97 58121.61 467.73 o
6 5 0 545.43 559.64 46.45 o
7 5 0 12055.20 12141.52 211.48 o
8 5 0 551.85 518.75 81.84 o
9 5 0 9801.26 10055.34 296.31 o
10 5 0 16.89 10.82 76.21 o
11 5 0 6200.16 5366.87 757.12 o
0 6 0 122736.73 115890.41 1759.12 o
1 6 0 10495.48 10409.91 155.45 o
2 6 0 16579.68 16136.16 212.99 o
3 6 0 1858.08 1743.37 56.60 o
4 6 0 48164.46 47898.50 451.35 o
5 6 0 117.60 90.71 33.99 o
6 6 0 25296.61 25369.21 282.93 o
7 6 0 470.13 462.47 61.60 o
8 6 0 5947.34 5659.29 208.11 o
9 6 0 1937.62 1680.95 135.53 o
10 6 0 14132.99 13744.72 454.52 o
1 7 0 68571.75 66645.77 663.27 o
2 7 0 827.19 740.21 47.82 o
3 7 0 9015.42 8382.45 199.86 o
4 7 0 1096.82 1083.61 71.43 o
5 7 0 54825.23 55198.98 523.15 o
6 7 0 353.50 332.26 48.41 o
7 7 0 5107.41 5018.81 147.57 o
8 7 0 291.33 173.53 69.28 o
9 7 0 13549.75 13792.42 391.35 o
10 7 0 103.64 -105.18 204.08 o
0 8 0 44223.89 42969.95 789.06 o
1 8 0 1849.15 1892.90 97.84 o
2 8 0 20298.80 19694.10 280.83 o
3 8 0 1929.55 1953.79 96.07 o
4 8 0 28899.02 28706.46 406.50 o
5 8 0 332.36 337.55 48.60 o
6 8 0 18481.78 18739.18 272.17 o
7 8 0 80.76 71.84 54.37 o
8 8 0 5850.85 5711.54 239.49 o
9 8 0 528.24 443.08 127.30 o
1 9 0 27380.65 26915.27 494.57 o
2 9 0 2013.14 1865.90 110.91 o
3 9 0 10806.09 10723.39 222.63 o
4 9 0 5742.62 5732.15 169.61 o
5 9 0 31405.58 31418.46 419.72 o
6 9 0 3143.84 3094.28 126.68 o
7 9 0 6670.25 6433.14 209.46 o
8 9 0 2135.49 2295.71 162.59 o
9 9 0 7714.40 7187.75 534.63 o
0 10 0 57724.90 54530.51 1010.61 o
1 10 0 3592.27 3547.56 174.47 o
2 10 0 8222.98 7922.77 224.83 o
3 10 0 1094.59 1196.12 94.03 o
4 10 0 22914.65 22488.26 390.03 o
5 10 0 222.12 152.14 57.71 o
6 10 0 13519.08 13481.23 301.88 o
7 10 0 109.84 144.35 63.37 o
8 10 0 4449.15 4214.52 234.93 o
9 10 0 1611.89 1601.65 294.33 o
1 11 0 25767.74 24490.02 490.46 o
2 11 0 138.54 217.87 64.74 o
3 11 0 13595.84 13436.13 286.83 o
4 11 0 1643.88 1658.43 117.14 o
5 11 0 17091.58 16484.91 387.17 o
6 11 0 103.80 133.51 75.51 o
7 11 0 5411.74 5197.01 230.29 o
8 11 0 563.76 780.55 247.94 o
0 12 0 17522.06 18059.94 1166.86 o
1 12 0 4724.30 4745.70 218.82 o
2 12 0 10478.16 10672.59 287.40 o
3 12 0 2589.53 2673.99 138.58 o
4 12 0 13333.17 13500.07 332.39 o
5 12 0 36.11 -60.65 75.12 o
6 12 0 10895.72 10794.01 352.20 o
7 12 0 230.07 42.16 106.93 o
1 13 0 13553.70 13710.05 368.75 o
2 13 0 850.06 975.04 101.96 o
3 13 0 5910.57 6349.58 252.98 o
4 13 0 2440.87 2824.95 162.60 o
5 13 0 14394.93 14437.04 393.61 o
6 13 0 962.01 899.98 191.13 o
0 14 0 16697.35 17685.91 976.36 o
1 14 0 743.42 833.08 109.58 o
2 14 0 7598.86 7475.53 314.13 o
3 14 0 235.39 216.01 99.92 o
4 14 0 7616.63 7430.18 283.40 o
5 14 0 122.77 432.27 165.92 o
1 15 0 6668.79 6681.35 307.18 o
2 15 0 389.47 440.97 116.94 o
3 15 0 7578.27 7453.11 418.96 o
-11 0 1 3363.86 3299.38 429.42 o
-9 0 1 6258.50 6450.31 256.31 o
-7 0 1 6004.71 6090.03 156.31 o
-5 0 1 17258.21 17026.71 253.89 o
-3 0 1 4797.80 5026.79 110.56 o
-1 0 1 606.67 882.12 43.91 o
1 0 1 15696.85 16106.31 108.71 o
3 0 1 206.84 237.24 22.91 o
5 0 1 3856.05 3939.77 123.85 o
7 0 1 359.06 408.45 80.24 o
9 0 1 153.86 186.80 115.91 o
11 0 1 413.02 258.45 133.31 o
-11 1 1 47.49 347.93 155.18 o
-10 1 1 7880.80 8090.09 282.82 o
-9 1 1 497.05 446.04 70.47 o
-8 1 1 1257.77 1233.01 65.39 o
-7 1 1 360.51 319.68 37.81 o
-6 1 1 7666.65 7696.41 113.67 o
-5 1 1 42.05 48.04 24.13 o
-4 1 1 12023.82 11789.60 115.35 o
-3 1 1 3.62 32.81 17.10 o
-2 1 1 507.94 589.30 17.87 o
-1 1 1 5508.17 5651.39 44.32 o
0 1 1 27829.93 26777.53 240.29 o
1 1 1 8405.68 8424.18 65.20 o
2 1 1 178.67 282.54 15.43 o
3 1 1 1314.97 1299.87 32.69 o
4 1 1 4048.08 4214.09 73.38 o
5 1 1 43.64 28.28 27.04 o
6 1 1 880.25 936.31 49.62 o
7 1 1 1161.60 1145.90 54.99 o
8 1 1 655.70 648.81 58.57 o
9 1 1 252.15 72.86 59.27 o
10 1 1 291.73 394.52 87.35 o
11 1 1 0.14 -71.21 128.13 o
-11 2 1 3600.62 3998.85 936.13 o
-10 2 1 3.06 -51.79 66.12 o
-9 2 1 4745.93 4714.89 160.55 o
-8 2 1 45.57 2.75 47.86 o
-7 2 1 145.31 126.48 41.32 o
-6 2 1 98.30 93.21 32.57 o
-5 2 1 28231.31 27441.17 255.67 o
-4 2 1 819.57 855.70 42.60 o
-3 2 1 93.42 95.37 19.18 o
-2 2 1 295.38 354.77 18.21 o
-1 2 1 28164.17 28685.53 163.41 o
0 2 1 1046.80 1156.75 27.32 o
1 2 1 9683.88 9709.74 69.06 o
2 2 1 3216.33 3523.18 43.68 o
3 2 1 1824.43 2086.85 45.82 o
4 2 1 117.62 143.50 21.13 o
5 2 1 6689.24 6525.96 92.69 o
6 2 1 136.45 184.50 30.36 o
7 2 1 1239.99 1315.84 65.49 o
8 2 1 35.53 65.34 49.34 o
9 2 1 97.41 46.61 75.90 o
10 2 1 212.40 173.65 87.73 o
-11 3 1 43.87 -66.17 266.78 o
-10 3 1 5136.59 5416.49 221.99 o
-9 3 1 168.40 108.85 61.67 o
-8 3 1 5133.46 5046.75 158.19 o
-7 3 1 419.04 439.98 47.18 o
-6 3 1 8376.68 8254.07 153.69 o
-5 3 1 43.48 11.70 31.96 o
-4 3 1 16663.51 16905.55 176.69 o
-3 3 1 87.48 154.13 20.65 o
-2 3 1 5239.86 5378.64 66.51 o
-1 3 1 161.81 205.72 18.57 o
0 3 1 15301.25 15612.08 131.11 o
1 3 1 1276.90 1378.79 29.98 o
2 3 1 3103.50 3255.04 50.76 o
3 3 1 219.98 289.31 24.37 o
4 3 1 366.61 399.89 32.84 o
5 3 1 1048.69 1092.92 47.19 o
6 3 1 3326.68 3261.39 88.85 o
7 3 1 35.59 9.68 37.37 o
8 3 1 528.12 552.65 66.55 o
9 3 1 10.27 185.59 70.54 o
10 3 1 349.41 492.32 89.81 o
-11 4 1 2861.05 2917.07 545.22 o
-10 4 1 92.16 194.69 77.49 o
-9 4 1 6657.30 6698.74 237.07 o
-8 4 1 10.97 53.73 58.74 o
-7 4 1 2043.43 2149.61 84.65 o
-6 4 1 2440.27 2475.68 80.87 o
-5 4 1 16968.52 16919.55 188.97 o
-4 4 1 86.82 117.16 21.69 o
-3 4 1 1873.54 1905.52 61.63 o
-2 4 1 10484.43 10868.94 113.41 o
-1 4 1 7264.79 7264.40 99.18 o
0 4 1 320.81 379.59 32.83 o
1 4 1 19153.23 19701.04 204.75 o
2 4 1 77.09 110.74 21.18 o
3 4 1 300.02 410.10 32.85 o
4 4 1 661.82 710.20 49.24 o
5 4 1 6472.10 6738.69 123.37 o
6 4 1 112.22 219.39 41.48 o
7 4 1 20.33 88.18 41.03 o
8 4 1 2056.07 2215.85 125.10 o
9 4 1 20.87 100.01 74.46 o
10 4 1 39.47 30.52 102.94 o
11 4 1 20.73 -348.54 348.54 o
-11 5 1 37.25 26.38 136.84 o
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3 5 1 620.43 557.33 36.13 o
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6 5 1 419.10 536.58 48.39 o
7 5 1 129.95 115.92 40.05 o
8 5 1 471.04 382.02 78.19 o
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10 5 1 215.25 290.68 110.45 o
-10 6 1 99.46 145.85 86.37 o
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-3 6 1 3459.36 3469.53 105.38 o
-2 6 1 75.77 131.24 30.90 o
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0 6 1 1121.82 1176.68 80.05 o
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2 6 1 2484.29 2727.00 75.05 o
3 6 1 347.49 279.20 34.75 o
4 6 1 2103.96 2046.02 64.31 o
5 6 1 2636.33 2696.80 83.98 o
6 6 1 855.33 1003.24 61.98 o
7 6 1 76.00 124.90 49.49 o
8 6 1 16.14 65.44 64.58 o
9 6 1 0.36 28.02 65.83 o
10 6 1 549.07 362.73 129.22 o
-10 7 1 4101.68 3918.06 946.16 o
-9 7 1 137.58 18.63 83.87 o
-8 7 1 3366.73 3400.08 170.82 o
-7 7 1 1494.70 1593.57 88.98 o
-6 7 1 4557.69 4541.22 129.85 o
-5 7 1 127.24 109.20 48.48 o
-4 7 1 9547.57 9568.31 212.26 o
-3 7 1 101.32 91.39 53.33 o
-2 7 1 25.23 35.39 41.72 o
-1 7 1 7625.89 7396.60 167.26 o
0 7 1 11978.55 11595.94 243.02 o
1 7 1 35.90 37.25 33.51 o
2 7 1 2730.76 2642.69 73.40 o
3 7 1 4330.24 4204.08 94.01 o
4 7 1 219.62 313.82 43.11 o
5 7 1 331.75 308.74 43.25 o
6 7 1 3214.59 3279.57 104.82 o
7 7 1 662.89 762.06 75.68 o
8 7 1 463.53 405.91 78.64 o
9 7 1 672.45 644.62 104.32 o
-10 8 1 13.28 -162.27 227.09 o
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-7 8 1 183.91 143.00 52.17 o
-6 8 1 1970.08 2079.86 100.10 o
-5 8 1 16034.58 15548.64 279.72 o
-4 8 1 7.18 -48.92 56.37 o
-3 8 1 559.50 489.59 81.70 o
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0 8 1 987.40 969.49 88.08 o
1 8 1 5328.69 5152.42 140.22 o
2 8 1 250.69 259.69 50.96 o
3 8 1 295.83 241.82 44.72 o
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5 8 1 5014.32 5219.58 143.76 o
6 8 1 227.23 187.67 49.84 o
7 8 1 637.99 598.60 77.62 o
8 8 1 1769.78 1865.74 129.67 o
9 8 1 100.80 103.39 76.17 o
-9 9 1 280.29 -0.72 152.47 o
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-7 9 1 773.61 694.15 80.41 o
-6 9 1 2378.09 2418.67 119.67 o
-5 9 1 1150.05 1260.06 83.89 o
-4 9 1 7567.59 7496.42 193.43 o
-3 9 1 695.62 638.50 75.27 o
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0 9 1 10457.11 9983.57 245.34 o
1 9 1 1698.65 1847.55 123.51 o
2 9 1 21.35 74.78 46.54 o
3 9 1 1611.62 1699.08 92.12 o
4 9 1 244.76 292.50 52.78 o
5 9 1 2479.60 2553.44 115.89 o
6 9 1 887.26 1029.95 81.47 o
7 9 1 97.12 111.48 66.15 o
8 9 1 430.86 454.01 90.66 o
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-8 10 1 189.87 312.81 96.53 o
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2 10 1 292.57 170.73 63.81 o
3 10 1 0.04 17.79 47.67 o
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6 10 1 80.91 111.77 54.46 o
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8 10 1 328.23 529.92 151.48 o
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0 11 1 6413.34 6741.77 256.97 o
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2 15 1 25.42 -11.16 130.53 o
3 15 1 1099.77 832.32 138.93 o
4 15 1 673.06 616.71 268.03 o
-2 16 1 842.66 570.41 261.13 o
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-10 0 2 1282.59 1331.91 174.92 o
-8 0 2 7673.27 7630.32 204.80 o
-6 0 2 26748.31 26805.27 336.36 o
-4 0 2 3717.33 3724.33 98.33 o
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0 0 2 20159.04 20817.14 208.63 o
2 0 2 14784.41 14443.62 117.39 o
4 0 2 65870.08 65170.62 554.91 o
6 0 2 10200.01 10219.75 210.40 o
8 0 2 22061.22 22065.76 476.15 o
10 0 2 8079.39 8217.58 466.79 o
-11 1 2 6679.88 6997.47 568.47 o
-10 1 2 189.97 114.93 72.85 o
-9 1 2 1313.85 1512.46 100.04 o
-8 1 2 67.78 58.50 40.54 o
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-6 1 2 610.36 559.90 38.92 o
-5 1 2 19781.40 19443.50 207.82 o
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1 1 2 13135.54 12897.07 85.15 o
2 1 2 299.84 325.36 15.55 o
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