#------------------------------------------------------------------------------
#$Date: 2023-11-28 09:31:58 +0200 (Tue, 28 Nov 2023) $
#$Revision: 287825 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312359.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_2312359
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   10.4479
_cell_length_b                   10.4479
_cell_length_c                   19.6774
_exptl_crystal_F_000             2464.80
_reflns_d_resolution_high        0.6944
_cod_data_source_file            wm5690IIsup3.hkl
_cod_data_source_block           II
_shelx_title                     ' asr-158-a01_a.res in R-3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            853.65
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
-1 2 0 9915.58 10061.21 119.12 o
0 3 0 145506.53 145617.44 452.74 o
-2 4 0 6608.65 6668.86 101.83 o
-4 5 0 608649.56 599332.12 3104.62 o
-1 5 0 294110.41 284344.31 1000.99 o
-3 6 0 981.13 1128.89 64.61 o
0 6 0 10364.26 10618.29 167.79 o
-5 7 0 92893.00 92081.92 563.59 o
-2 7 0 1978.84 2005.04 80.12 o
-7 8 0 63105.55 63428.92 476.22 o
-4 8 0 347777.28 348898.22 1346.19 o
-1 8 0 151509.50 152775.67 731.25 o
-6 9 0 38608.96 38776.20 379.28 o
-3 9 0 75229.46 76059.47 565.43 o
0 9 0 125391.32 125830.38 860.74 o
-8 10 0 17804.73 17431.46 308.47 o
-5 10 0 5798.82 5667.28 150.60 o
-2 10 0 5182.95 5028.61 165.90 o
-10 11 0 597.77 660.59 106.79 o
-7 11 0 88513.15 88797.41 683.02 o
-4 11 0 36070.22 36420.58 452.03 o
-1 11 0 5568.83 5517.79 230.28 o
-9 12 0 80968.22 82182.06 1034.96 o
-6 12 0 161.06 167.57 62.75 o
-3 12 0 49938.63 50208.80 802.71 o
0 12 0 180796.86 188689.56 5230.74 o
-8 13 0 38611.38 39408.18 992.69 o
-5 13 0 197163.89 195365.86 2202.41 o
-7 14 0 1634.34 1270.12 335.69 o
-3 2 1 9500.77 9535.00 111.82 o
0 2 1 84456.70 87698.98 364.68 o
-5 3 1 119626.69 115207.11 601.29 o
-2 3 1 284005.53 291630.12 990.82 o
1 3 1 8239.34 8187.38 117.53 o
-7 4 1 584.54 488.00 53.16 o
-4 4 1 349270.62 348387.25 1103.48 o
-1 4 1 19249.21 19087.84 218.18 o
2 4 1 86532.09 84141.84 481.79 o
-9 5 1 21616.68 22453.57 287.78 o
-6 5 1 5678.01 5541.87 125.26 o
-3 5 1 12175.33 11945.76 169.84 o
0 5 1 60174.17 59364.64 322.88 o
3 5 1 4.84 145.95 49.37 o
-11 6 1 1631.11 1669.94 103.95 o
-8 6 1 135490.19 135085.20 736.35 o
-5 6 1 178888.36 174673.36 715.07 o
-2 6 1 57794.61 55796.95 425.61 o
1 6 1 44917.84 44672.27 346.87 o
4 6 1 154.29 237.31 53.25 o
-13 7 1 49288.82 47987.60 1280.71 o
-10 7 1 136425.73 136351.12 926.61 o
-7 7 1 7611.27 7511.40 175.66 o
-4 7 1 1425.11 1439.77 75.79 o
-1 7 1 71758.27 71810.08 489.98 o
2 7 1 205462.38 206574.97 900.78 o
5 7 1 6358.21 6309.67 238.83 o
-12 8 1 10678.97 10570.57 385.07 o
-9 8 1 43129.25 43530.68 438.43 o
-6 8 1 141462.17 140911.30 699.51 o
-3 8 1 38.38 115.45 47.53 o
0 8 1 54877.02 54682.07 450.85 o
3 8 1 1655.71 1642.09 121.42 o
6 8 1 12790.62 12128.73 1235.11 o
-14 9 1 285.07 516.80 324.27 o
-11 9 1 2210.31 2255.91 209.82 o
-8 9 1 25497.88 25246.09 264.27 o
-5 9 1 18589.71 19010.75 255.88 o
-2 9 1 355.26 372.14 53.53 o
1 9 1 1184.67 1088.71 102.34 o
4 9 1 18774.08 17827.01 721.66 o
-13 10 1 50925.65 50786.27 1341.37 o
-10 10 1 24254.70 24859.44 442.73 o
-7 10 1 6789.48 6866.92 208.42 o
-4 10 1 3192.62 3219.92 122.06 o
-1 10 1 24971.04 25372.23 354.75 o
2 10 1 7695.11 6858.01 548.53 o
-12 11 1 1560.49 1707.04 352.71 o
-9 11 1 46565.11 47064.60 599.72 o
-6 11 1 137206.84 137327.38 914.62 o
-3 11 1 314.68 315.69 87.57 o
0 11 1 615.39 613.77 122.14 o
-11 12 1 1430.14 1222.30 307.15 o
-8 12 1 35994.36 36077.51 838.57 o
-5 12 1 5339.41 4857.02 169.33 o
-2 12 1 56959.29 57258.45 962.10 o
-10 13 1 31.17 -70.93 241.85 o
-7 13 1 1034.01 1006.38 170.21 o
-4 13 1 5198.48 5253.71 580.38 o
-9 14 1 28184.21 26115.72 1684.75 o
-6 14 1 12428.86 11664.79 896.27 o
-2 2 2 29772.45 30121.44 273.96 o
1 2 2 16505.42 16432.41 144.81 o
-4 3 2 31829.38 31593.61 236.04 o
-1 3 2 207929.83 213235.95 714.35 o
2 3 2 644227.50 630045.88 2422.96 o
-6 4 2 32919.77 32595.12 288.76 o
-3 4 2 31603.07 31727.63 261.83 o
0 4 2 77122.59 75705.41 450.58 o
3 4 2 1312.07 1393.89 65.40 o
-8 5 2 10010.73 10169.11 173.32 o
-5 5 2 2534.29 2643.63 84.75 o
-2 5 2 146126.44 143633.62 604.84 o
1 5 2 15888.41 15914.79 193.11 o
4 5 2 33594.41 34141.51 311.50 o
-10 6 2 23174.98 23752.89 318.15 o
-7 6 2 11549.58 11399.40 195.35 o
-4 6 2 73939.36 73079.63 454.23 o
-1 6 2 34342.25 34492.09 315.70 o
2 6 2 2306.44 2451.66 130.25 o
5 6 2 17292.37 17863.48 294.57 o
-12 7 2 1251.80 1221.24 142.78 o
-9 7 2 139708.42 139831.36 789.78 o
-6 7 2 32543.22 32077.57 335.91 o
-3 7 2 14379.52 14744.62 236.31 o
0 7 2 2548.55 2700.24 100.41 o
3 7 2 256082.00 256728.81 1088.31 o
6 7 2 105025.53 103005.56 1357.43 o
-14 8 2 17404.14 17375.46 1118.00 o
-11 8 2 1609.74 1536.41 101.62 o
-8 8 2 20227.82 20694.54 380.88 o
-5 8 2 2111.00 2107.36 100.65 o
-2 8 2 87119.94 86984.26 544.64 o
1 8 2 630.72 730.51 56.16 o
4 8 2 5829.82 6192.14 318.17 o
-13 9 2 13138.66 12824.79 623.59 o
-10 9 2 8947.38 8889.18 252.61 o
-7 9 2 3941.11 3846.89 131.19 o
-4 9 2 3394.45 3563.41 132.83 o
-1 9 2 277.11 327.71 57.94 o
2 9 2 4832.56 5145.68 199.64 o
5 9 2 18889.70 19764.34 1617.61 o
-12 10 2 2533.81 2334.21 198.86 o
-9 10 2 59985.96 59792.93 726.05 o
-6 10 2 8857.71 8610.96 197.71 o
-3 10 2 2108.86 1996.06 94.97 o
0 10 2 68088.89 68768.84 724.27 o
3 10 2 39464.07 39696.87 1613.84 o
-11 11 2 11999.90 12037.09 388.44 o
-8 11 2 17723.38 17225.60 364.23 o
-5 11 2 16060.60 16182.84 306.24 o
-2 11 2 128509.95 127675.67 949.18 o
1 11 2 1531.66 1243.18 245.80 o
-10 12 2 3657.35 3579.52 313.59 o
-7 12 2 2829.17 2372.18 224.06 o
-4 12 2 6046.61 6325.61 221.28 o
-1 12 2 8882.28 8702.14 492.87 o
-12 13 2 883.94 663.42 428.32 o
-9 13 2 613.89 664.27 225.30 o
-6 13 2 1484.68 1742.56 209.18 o
-3 13 2 21227.28 20269.95 994.67 o
-8 14 2 242.37 -144.56 200.22 o
-5 14 2 23649.39 22801.47 1067.38 o
1 1 3 227727.05 242917.12 767.91 o
-1 2 3 105808.67 107910.03 493.99 o
2 2 3 4672.35 4629.79 87.70 o
-3 3 3 1398.01 1368.90 49.79 o
0 3 3 7444.19 7639.63 118.92 o
3 3 3 50720.93 50065.97 325.16 o
-5 4 3 149.67 124.23 43.24 o
-2 4 3 16326.27 15946.64 246.69 o
1 4 3 8680.00 8625.83 138.49 o
4 4 3 353.48 301.59 38.90 o
-7 5 3 122390.74 121993.52 646.41 o
-4 5 3 25629.77 25409.91 259.45 o
-1 5 3 22692.21 22300.64 233.52 o
2 5 3 24396.34 24622.35 259.88 o
5 5 3 55363.55 54649.86 418.46 o
-9 6 3 171318.47 171715.92 790.93 o
-6 6 3 3412.77 3462.85 99.03 o
-3 6 3 46835.34 47013.49 420.50 o
0 6 3 8641.66 8812.97 177.30 o
3 6 3 22216.91 22466.77 255.96 o
6 6 3 8567.59 8035.92 320.68 o
-11 7 3 1141.78 1167.29 106.57 o
-8 7 3 15674.13 16158.48 256.54 o
-5 7 3 123587.33 122210.53 693.14 o
-2 7 3 89586.55 90004.67 542.55 o
1 7 3 12.31 67.26 37.86 o
4 7 3 73.59 60.58 72.77 o
7 7 3 36236.17 38789.38 2378.01 o
-13 8 3 1117.85 1018.63 204.74 o
-10 8 3 7.32 44.43 58.51 o
-7 8 3 2.99 46.72 51.24 o
-4 8 3 22.38 20.78 48.68 o
-1 8 3 1627.17 1759.11 90.36 o
2 8 3 1222.47 1102.15 78.05 o
5 8 3 860.35 712.85 203.65 o
-12 9 3 1025.29 833.30 168.85 o
-9 9 3 1755.70 1917.68 134.85 o
-6 9 3 113323.72 111872.80 741.23 o
-3 9 3 82903.47 83114.04 573.66 o
0 9 3 416.62 510.63 83.20 o
3 9 3 1253.98 1382.04 168.78 o
-11 10 3 88614.96 88908.97 1016.91 o
-8 10 3 17534.49 17970.31 305.36 o
-5 10 3 6269.98 6199.95 183.43 o
-2 10 3 2479.45 2319.92 115.91 o
1 10 3 11096.07 10363.71 346.80 o
4 10 3 18692.96 18861.07 1528.98 o
-10 11 3 27655.15 27744.38 595.16 o
-7 11 3 53466.34 53153.61 589.10 o
-4 11 3 49.98 61.50 48.13 o
-1 11 3 30090.22 31063.17 544.11 o
-12 12 3 824.07 115.52 358.73 o
-9 12 3 7781.61 7927.30 388.10 o
-6 12 3 10433.06 10082.42 309.45 o
-3 12 3 7501.00 6956.60 319.12 o
0 12 3 654.39 557.82 265.39 o
-11 13 3 55644.01 58752.04 2739.05 o
-8 13 3 174.28 -104.57 151.13 o
-5 13 3 203.25 125.39 137.96 o
-2 13 3 46705.10 47507.01 1458.28 o
-10 14 3 862.92 882.99 376.98 o
-7 14 3 59301.36 58293.43 1502.52 o
-4 14 3 29107.03 27502.84 1958.83 o
-1 1 4 2841.23 2830.06 75.97 o
-3 2 4 20548.73 18995.26 177.79 o
0 2 4 118445.94 121059.80 539.47 o
-5 3 4 22880.96 21952.79 175.69 o
-2 3 4 535.24 505.59 45.69 o
1 3 4 8005.59 7724.82 120.12 o
-7 4 4 2375.12 2428.33 83.14 o
-4 4 4 15609.64 15468.44 163.40 o
-1 4 4 115246.10 113687.77 565.61 o
2 4 4 50571.23 49814.89 384.99 o
-9 5 4 86.79 98.09 39.28 o
-6 5 4 219747.73 217492.75 1126.68 o
-3 5 4 408873.59 396790.59 2317.78 o
0 5 4 1403.03 1432.35 68.37 o
3 5 4 67383.76 68279.47 551.41 o
-11 6 4 123888.06 123945.59 1090.97 o
-8 6 4 146922.05 148727.77 708.88 o
-5 6 4 16.97 60.64 44.18 o
-2 6 4 1892.78 1883.14 77.71 o
1 6 4 233176.78 235755.70 790.06 o
4 6 4 56717.86 57178.40 482.40 o
-13 7 4 2576.46 2515.13 227.50 o
-10 7 4 8090.58 8223.03 191.42 o
-7 7 4 52020.42 52487.51 370.56 o
-4 7 4 290.86 351.32 54.49 o
-1 7 4 56.45 105.61 46.71 o
2 7 4 2970.94 3043.56 109.03 o
5 7 4 9875.49 9551.42 365.77 o
-12 8 4 31201.55 31366.06 720.41 o
-9 8 4 342.55 358.57 59.78 o
-6 8 4 18475.25 18096.60 282.71 o
-3 8 4 14154.82 14123.69 250.89 o
0 8 4 40328.62 40183.55 364.98 o
3 8 4 7728.57 7572.97 282.07 o
6 8 4 255.24 443.17 432.36 o
-14 9 4 58304.02 61209.65 3008.40 o
-11 9 4 73151.09 74773.52 910.48 o
-8 9 4 2640.98 2546.68 106.92 o
-5 9 4 35.30 113.07 47.35 o
-2 9 4 211896.39 211914.06 973.77 o
1 9 4 135001.94 134542.91 863.33 o
4 9 4 5534.92 6594.24 1111.64 o
-13 10 4 2210.83 1848.48 658.41 o
-10 10 4 69919.12 71010.11 920.57 o
-7 10 4 137431.48 138436.66 868.48 o
-4 10 4 46225.58 46977.69 474.39 o
-1 10 4 2143.42 1945.18 117.94 o
2 10 4 29853.33 32119.32 805.30 o
-12 11 4 69.85 -28.92 565.78 o
-9 11 4 154.78 169.26 83.41 o
-6 11 4 54.41 132.03 74.29 o
-3 11 4 136.02 173.07 69.01 o
0 11 4 15859.20 14957.08 429.09 o
-11 12 4 130.98 105.39 347.91 o
-8 12 4 1249.11 1185.27 115.69 o
-5 12 4 11477.67 10975.66 325.36 o
-2 12 4 8232.32 8134.54 419.21 o
-7 13 4 133687.97 132669.98 1647.18 o
-4 13 4 2397.64 2302.35 334.30 o
-9 14 4 1548.15 1349.19 489.14 o
-6 14 4 15974.93 16179.47 1029.68 o
-3 14 4 49793.22 44395.40 2369.40 o
0 1 5 226031.33 232411.25 1110.89 o
-2 2 5 610.43 518.02 37.00 o
1 2 5 16836.46 16783.89 180.71 o
-4 3 5 599057.94 599616.06 2488.90 o
-1 3 5 38671.52 38285.69 306.82 o
2 3 5 38306.54 36965.59 321.07 o
-6 4 5 11034.85 10911.27 135.20 o
-3 4 5 196436.28 190842.00 891.40 o
0 4 5 728710.12 719135.94 2107.43 o
3 4 5 43806.14 44455.35 370.52 o
-8 5 5 175715.75 175604.42 794.52 o
-5 5 5 150096.28 147970.70 555.71 o
-2 5 5 40306.66 39581.79 360.52 o
1 5 5 5332.05 5455.61 113.81 o
4 5 5 78107.55 79054.16 547.24 o
-10 6 5 2261.87 2274.53 109.63 o
-7 6 5 12750.60 13070.59 208.81 o
-4 6 5 695.73 679.01 60.28 o
-1 6 5 14634.07 14646.89 220.21 o
2 6 5 36350.43 37174.58 376.69 o
5 6 5 3433.02 3351.37 176.68 o
-12 7 5 137374.33 137644.22 1387.01 o
-9 7 5 74503.64 74835.41 576.91 o
-6 7 5 491.80 426.79 55.42 o
-3 7 5 116885.55 114675.34 713.33 o
0 7 5 69349.84 69503.41 498.86 o
3 7 5 15940.43 16108.00 307.09 o
6 7 5 37443.01 36909.67 1045.77 o
-11 8 5 3429.27 3551.74 225.02 o
-8 8 5 236045.23 238615.22 1101.75 o
-5 8 5 129592.79 129952.55 765.75 o
-2 8 5 59405.32 60079.54 476.35 o
1 8 5 95825.99 97065.60 560.10 o
4 8 5 157549.00 157428.05 1388.22 o
-13 9 5 57287.55 56984.37 1412.92 o
-10 9 5 2782.01 2863.35 161.89 o
-7 9 5 2805.78 2682.56 120.24 o
-4 9 5 138542.05 138354.25 708.18 o
-1 9 5 106811.78 107132.03 691.10 o
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-12 10 5 4462.31 4131.01 343.96 o
-9 10 5 40428.10 39689.88 612.28 o
-6 10 5 15007.94 15272.84 277.25 o
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3 10 5 25075.61 24005.72 1288.01 o
-11 11 5 109564.39 109072.37 1277.09 o
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-10 12 5 1533.87 1353.65 284.26 o
-7 12 5 53910.18 54770.03 812.23 o
-4 12 5 226718.53 228232.00 1597.00 o
-1 12 5 66456.33 67943.55 1408.25 o
-9 13 5 77278.63 74416.00 3318.05 o
-6 13 5 4330.59 4426.08 338.23 o
-3 13 5 14.92 -60.19 152.20 o
-8 14 5 220.43 558.33 517.48 o
-5 14 5 6507.79 6705.67 567.29 o
0 0 6 210346.94 217405.61 1271.19 o
1 1 6 16896.20 16678.73 149.20 o
-1 2 6 52987.72 52772.70 349.56 o
2 2 6 181804.67 178260.94 589.88 o
-3 3 6 35099.89 34232.92 265.57 o
0 3 6 85326.84 85215.90 440.31 o
3 3 6 150502.88 149473.67 656.85 o
-5 4 6 12551.72 12224.90 198.46 o
-2 4 6 58384.40 55853.63 464.10 o
1 4 6 25404.49 25259.70 254.62 o
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-7 5 6 876.97 856.24 52.84 o
-4 5 6 18700.36 18482.77 249.84 o
-1 5 6 52.33 82.35 44.94 o
2 5 6 9516.50 9616.40 187.92 o
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-13 8 6 19426.46 18294.48 644.71 o
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-1 8 6 230.93 240.62 55.77 o
2 8 6 28192.58 29322.16 393.36 o
5 8 6 8157.47 7906.45 480.95 o
-12 9 6 13063.93 13297.90 625.48 o
-9 9 6 17767.80 16946.98 259.33 o
-6 9 6 275.47 337.96 59.28 o
-3 9 6 80948.30 81030.52 604.58 o
0 9 6 236.97 216.80 56.00 o
3 9 6 26771.44 26483.24 601.02 o
-11 10 6 3985.05 3886.88 291.33 o
-8 10 6 8744.74 8454.15 246.37 o
-5 10 6 58899.12 58688.95 547.57 o
-2 10 6 7152.28 6812.11 230.37 o
1 10 6 8143.46 7855.87 279.09 o
-10 11 6 129993.00 130260.09 1643.66 o
-7 11 6 768.20 894.36 94.32 o
-4 11 6 12825.23 12648.57 310.65 o
-1 11 6 55737.91 56800.56 848.57 o
2 11 6 7048.99 7776.59 1090.09 o
-9 12 6 22168.96 21657.65 565.28 o
-6 12 6 65153.89 65051.94 1059.50 o
-3 12 6 13129.10 13409.69 463.48 o
0 12 6 46678.43 51771.53 3562.59 o
-11 13 6 29862.41 28561.92 1967.73 o
-8 13 6 26014.42 24384.38 828.46 o
-5 13 6 14387.76 14108.98 605.58 o
-2 13 6 1901.52 1862.61 247.74 o
-7 14 6 7290.91 6298.67 898.84 o
-4 14 6 15521.01 14310.31 1000.21 o
-1 1 7 8640.25 8771.68 143.01 o
-3 2 7 87426.43 85683.48 402.71 o
0 2 7 119691.66 119663.23 484.08 o
-5 3 7 96904.24 95050.18 510.78 o
-2 3 7 683334.88 689045.69 2139.15 o
1 3 7 6710.23 6732.91 112.24 o
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