#------------------------------------------------------------------------------
#$Date: 2023-11-28 09:31:58 +0200 (Tue, 28 Nov 2023) $
#$Revision: 287825 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312358.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_2312358
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.6217
_cell_length_b                   23.4434
_cell_length_c                   20.6877
_exptl_crystal_F_000             5307.18
_reflns_d_resolution_high        0.6963
_cod_data_source_file            wm5690Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' asr40kk001_a.res in Cmcm'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            2159.73
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
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 406622.62 433459.00 3822.20 o
4 0 0 4102215.75 3957441.50 20892.03 o
6 0 0 2964184.00 2908021.75 23088.64 o
8 0 0 99473.00 101215.90 3182.11 o
1 1 0 8654.73 8982.01 304.24 o
3 1 0 132457.73 130867.18 1307.42 o
5 1 0 26724.12 24588.37 824.31 o
7 1 0 63936.28 66130.44 1202.67 o
9 1 0 4168.94 3280.83 845.01 o
0 2 0 31974.90 33268.20 535.96 o
2 2 0 49717.00 51295.77 683.48 o
4 2 0 4132.04 4221.94 1183.72 o
6 2 0 1293.31 701.19 514.99 o
8 2 0 36776.86 38346.59 2090.23 o
1 3 0 46936.88 50458.81 524.57 o
3 3 0 65236.23 61623.42 2148.93 o
5 3 0 4468.29 4392.95 730.73 o
7 3 0 20319.80 19508.58 1000.20 o
9 3 0 10558.69 8341.71 1457.23 o
0 4 0 96574.08 103457.89 6013.25 o
2 4 0 183438.48 186061.02 3550.70 o
4 4 0 206.93 38.73 383.59 o
6 4 0 336.07 -326.93 516.44 o
8 4 0 51483.77 51309.50 2355.57 o
1 5 0 181356.50 187623.78 2086.60 o
3 5 0 23194.16 22257.17 698.98 o
5 5 0 212365.69 205144.48 3664.06 o
7 5 0 9092.95 8886.45 657.47 o
9 5 0 99137.68 99989.87 2417.69 o
0 6 0 266537.38 278312.91 3071.42 o
2 6 0 4342.34 4926.35 297.36 o
4 6 0 84850.42 81586.90 1275.30 o
6 6 0 802.28 1415.11 541.85 o
8 6 0 570.97 32.43 671.87 o
1 7 0 161840.80 168631.05 2291.82 o
3 7 0 2465837.75 2401341.25 22132.61 o
5 7 0 64789.27 62589.88 1166.24 o
7 7 0 799473.69 793268.19 11778.51 o
9 7 0 77987.02 77389.29 2158.59 o
0 8 0 79049.48 78984.45 1648.63 o
2 8 0 6111.51 6517.91 243.85 o
4 8 0 52337.03 48823.32 938.80 o
6 8 0 19804.47 20016.59 778.12 o
8 8 0 3792.36 2976.35 719.74 o
1 9 0 1978.39 1969.44 154.20 o
3 9 0 98334.60 95735.90 954.55 o
5 9 0 14435.28 15014.76 558.81 o
7 9 0 9228.49 10172.41 676.56 o
9 9 0 11175.14 10907.60 1037.58 o
0 10 0 32914.16 33280.79 1205.86 o
2 10 0 3251.28 3251.04 240.72 o
4 10 0 9891.77 9719.67 492.49 o
6 10 0 24636.88 24406.14 959.32 o
8 10 0 51.24 -736.65 736.65 o
1 11 0 2720634.50 2771210.00 21064.49 o
3 11 0 91244.28 88497.80 850.21 o
5 11 0 3134274.25 3108183.25 23793.55 o
7 11 0 80448.15 76465.10 2087.36 o
9 11 0 492985.25 497547.22 5574.04 o
0 12 0 119429.54 114346.34 2423.79 o
2 12 0 375636.22 369068.03 2079.69 o
4 12 0 12496.45 12839.99 441.30 o
6 12 0 9671.56 10510.52 662.61 o
8 12 0 60677.00 62017.54 1805.28 o
1 13 0 48490.54 46798.72 950.98 o
3 13 0 10484.13 11113.46 414.11 o
5 13 0 14744.19 14801.63 477.61 o
7 13 0 75468.12 74587.20 1533.77 o
9 13 0 1157.10 1123.82 805.37 o
0 14 0 45955.84 45189.97 1693.34 o
2 14 0 68861.81 69582.71 1451.72 o
4 14 0 3970.29 3924.33 299.46 o
6 14 0 10742.27 11122.10 488.50 o
8 14 0 19561.53 20082.88 835.60 o
1 15 0 30268.98 29189.99 1258.45 o
3 15 0 107862.43 108306.54 1136.81 o
5 15 0 11091.98 10433.54 432.34 o
7 15 0 48876.25 48587.79 1150.76 o
0 16 0 49099.14 64989.93 2073.83 o
2 16 0 11204.54 11150.87 368.88 o
4 16 0 13209.82 12442.20 536.66 o
6 16 0 15303.88 15191.35 609.45 o
8 16 0 1967.00 1944.96 697.48 o
1 17 0 13063.62 13406.86 486.30 o
3 17 0 2909.13 2862.08 258.54 o
5 17 0 1566.11 1162.03 305.11 o
7 17 0 5408.48 6136.71 523.55 o
0 18 0 9772.82 9726.60 1017.10 o
2 18 0 3287351.50 3374786.25 19138.56 o
4 18 0 417960.75 428372.34 5456.69 o
6 18 0 222133.59 220846.84 2852.51 o
1 19 0 70615.49 71892.08 1178.04 o
3 19 0 29279.96 28962.67 527.34 o
5 19 0 203074.31 209668.62 2231.99 o
7 19 0 11857.56 12832.33 946.29 o
0 20 0 24352.57 25948.69 1487.42 o
2 20 0 17913.96 17191.43 971.57 o
4 20 0 9964.60 10231.28 521.43 o
6 20 0 1792.29 2158.24 467.55 o
8 20 0 8570.98 9059.43 1187.98 o
1 21 0 31279.57 29432.60 742.50 o
3 21 0 3352.68 4228.98 600.19 o
5 21 0 56566.45 58600.31 1266.82 o
7 21 0 95.70 413.71 496.17 o
0 22 0 201994.86 195552.98 4076.43 o
2 22 0 29582.67 30869.09 1262.66 o
4 22 0 120457.38 123348.48 1752.31 o
6 22 0 90879.76 90395.34 1465.72 o
8 22 0 22195.38 21543.95 1470.17 o
1 23 0 10384.87 10818.16 538.03 o
3 23 0 167200.06 164773.05 2874.73 o
5 23 0 7206.59 7353.23 548.54 o
7 23 0 154599.25 149440.27 3191.50 o
0 24 0 62386.98 66156.24 2458.47 o
2 24 0 38305.83 37962.39 1996.22 o
4 24 0 22275.94 22128.71 1249.01 o
6 24 0 58757.04 58477.88 1318.47 o
1 25 0 116992.07 114979.62 1671.40 o
3 25 0 21070.52 21273.07 1196.55 o
5 25 0 235992.44 231567.81 2393.98 o
0 26 0 344.46 414.49 512.77 o
2 26 0 179589.36 179904.62 4343.97 o
4 26 0 13998.87 16176.40 1183.77 o
1 27 0 953.43 877.39 445.85 o
3 27 0 4185.60 4660.44 871.41 o
5 27 0 4612.78 5871.36 1363.15 o
0 28 0 48974.67 51241.69 1532.52 o
2 28 0 2425.53 2833.79 830.62 o
4 28 0 4180.44 3449.48 846.27 o
1 29 0 272749.19 274649.97 3619.07 o
3 29 0 963817.62 973106.94 8564.07 o
0 30 0 245694.30 238276.36 3098.56 o
2 30 0 39720.45 40409.43 1659.02 o
1 31 0 4479.46 4542.39 867.46 o
1 1 1 19150.95 21228.74 212.76 o
3 1 1 1066.72 877.89 168.84 o
5 1 1 28351.01 27097.95 523.39 o
7 1 1 976.43 1312.77 318.94 o
9 1 1 26532.27 27175.64 1105.48 o
0 2 1 3927.39 4313.07 247.93 o
2 2 1 46881.83 47153.92 512.28 o
4 2 1 65.21 -116.59 274.26 o
6 2 1 20395.43 19845.52 939.97 o
8 2 1 1766.19 1833.78 664.00 o
1 3 1 10369.02 11165.46 356.91 o
3 3 1 88.07 -183.83 224.89 o
5 3 1 10606.81 10403.16 488.63 o
7 3 1 123.35 186.33 370.95 o
9 3 1 24256.35 23745.38 1321.86 o
0 4 1 8675.85 9880.39 682.93 o
2 4 1 288163.75 296567.81 1705.70 o
4 4 1 2823.24 2710.78 347.25 o
6 4 1 20120.05 19269.22 663.05 o
8 4 1 43026.25 41035.52 1716.31 o
1 5 1 103948.26 110753.08 1041.11 o
3 5 1 8417.53 7678.94 365.30 o
5 5 1 119135.59 113383.36 1899.07 o
7 5 1 831.53 -21.42 319.98 o
9 5 1 15238.51 15400.88 790.43 o
0 6 1 63278.06 63493.93 832.66 o
2 6 1 8.62 222.06 144.13 o
4 6 1 1351.93 1585.44 236.18 o
6 6 1 7077.01 7455.04 431.76 o
8 6 1 312.88 125.18 655.62 o
1 7 1 126844.91 130005.61 1188.25 o
3 7 1 595829.00 584279.69 2442.42 o
5 7 1 3238.50 2826.44 270.20 o
7 7 1 164551.11 165908.83 1570.33 o
9 7 1 12845.10 12977.81 772.16 o
0 8 1 18371.44 18209.42 1368.78 o
2 8 1 5766.70 5555.37 164.41 o
4 8 1 14467.92 14633.43 397.29 o
6 8 1 2.83 295.36 308.36 o
8 8 1 563.49 1163.00 480.26 o
1 9 1 10725.46 11157.13 251.45 o
3 9 1 1268.70 1219.73 177.10 o
5 9 1 27780.48 26807.85 531.37 o
7 9 1 2476.95 2278.53 354.07 o
9 9 1 165.72 556.69 530.81 o
0 10 1 5360.90 4400.86 454.60 o
2 10 1 15409.38 15569.75 251.71 o
4 10 1 380.55 420.48 238.25 o
6 10 1 266.05 65.98 276.64 o
8 10 1 5804.35 6369.98 590.80 o
1 11 1 100852.94 96407.73 999.28 o
3 11 1 123.52 367.78 147.35 o
5 11 1 164550.16 165078.45 1372.87 o
7 11 1 566.64 119.24 353.36 o
9 11 1 20329.27 20662.57 891.98 o
0 12 1 6.74 -315.78 315.78 o
2 12 1 6365.81 6714.02 279.91 o
4 12 1 9588.55 8883.92 250.81 o
6 12 1 2519.46 3307.98 355.96 o
8 12 1 3309.85 3012.91 537.31 o
1 13 1 67974.56 66686.02 679.01 o
3 13 1 101903.46 102146.24 771.05 o
5 13 1 21988.11 22324.42 397.88 o
7 13 1 35628.72 35381.94 737.70 o
9 13 1 2077.50 1909.74 793.49 o
0 14 1 159993.69 158794.12 1762.54 o
2 14 1 342.66 356.11 139.44 o
4 14 1 58291.79 57572.85 551.89 o
6 14 1 39448.70 39200.20 550.11 o
8 14 1 3236.72 3177.76 423.06 o
1 15 1 903.34 735.39 208.01 o
3 15 1 82.33 385.04 179.04 o
5 15 1 755.03 625.83 226.48 o
7 15 1 33452.74 33831.83 612.35 o
9 15 1 2059.95 1529.73 729.58 o
0 16 1 106724.08 102562.56 2537.64 o
2 16 1 24298.13 24637.79 397.56 o
4 16 1 27265.38 27832.22 887.26 o
6 16 1 66.17 654.02 298.53 o
8 16 1 585.37 721.77 1140.90 o
1 17 1 3.11 616.46 284.16 o
3 17 1 713.26 968.79 166.60 o
5 17 1 1384.83 1429.56 255.57 o
7 17 1 5244.84 5891.60 653.49 o
0 18 1 81439.41 84114.12 1862.78 o
2 18 1 191281.88 191958.45 1699.79 o
4 18 1 68332.09 68473.37 892.14 o
6 18 1 55741.85 54585.18 692.88 o
8 18 1 60895.61 62922.51 1219.37 o
1 19 1 22.41 -223.23 223.23 o
3 19 1 11234.84 11061.00 255.49 o
5 19 1 6893.24 7825.85 367.05 o
7 19 1 17631.53 17397.96 645.05 o
0 20 1 27618.77 29388.74 1113.52 o
2 20 1 4582.32 4548.97 510.70 o
4 20 1 1045.46 962.52 246.20 o
6 20 1 2900.10 3508.34 454.96 o
8 20 1 7448.96 7872.71 1305.49 o
1 21 1 120.52 164.54 246.26 o
3 21 1 5297.64 5869.70 304.42 o
5 21 1 55.90 217.16 247.91 o
7 21 1 4207.56 3980.51 385.81 o
0 22 1 110326.84 110721.51 2142.59 o
2 22 1 708.02 193.65 426.37 o
4 22 1 45995.40 46368.97 617.19 o
6 22 1 4559.19 4107.29 343.08 o
8 22 1 1483.27 2577.21 644.67 o
1 23 1 104.06 200.97 254.49 o
3 23 1 23017.55 23545.59 745.79 o
5 23 1 10478.17 10538.17 438.55 o
7 23 1 15576.64 16513.81 835.44 o
0 24 1 120.61 254.58 442.69 o
2 24 1 12000.11 13415.22 796.20 o
4 24 1 889.95 1519.65 494.12 o
6 24 1 281.60 320.82 397.43 o
1 25 1 130351.44 130990.66 1257.94 o
3 25 1 13144.95 12955.21 733.05 o
5 25 1 162221.67 162838.66 2781.08 o
0 26 1 4935.32 5803.62 459.66 o
2 26 1 2038.33 1553.84 564.89 o
4 26 1 1300.55 1560.08 763.44 o
1 27 1 327.37 87.20 306.47 o
3 27 1 47891.65 46698.46 1212.76 o
5 27 1 12874.64 13542.60 1576.91 o
0 28 1 4743.21 4693.37 448.26 o
2 28 1 302.94 132.19 525.21 o
4 28 1 1287.06 2383.99 1104.78 o
1 29 1 5441.30 5007.30 389.56 o
3 29 1 449.08 9.57 657.86 o
0 30 1 3.80 -375.24 375.24 o
2 30 1 1594.87 2051.44 672.07 o
1 31 1 12481.37 12578.47 783.68 o
0 0 2 614.23 440.15 119.65 o
2 0 2 8987.01 9755.98 455.90 o
4 0 2 4849.29 4637.85 337.01 o
6 0 2 13865.02 12885.34 627.03 o
8 0 2 20195.84 20599.75 1145.39 o
1 1 2 8136.49 8586.86 363.94 o
3 1 2 17428.26 16320.14 366.84 o
5 1 2 1.35 234.06 248.45 o
7 1 2 38872.50 39664.94 1299.03 o
9 1 2 2385.86 2758.29 557.36 o
0 2 2 29029.64 31293.37 785.72 o
2 2 2 691362.25 727621.62 3309.05 o
4 2 2 116.06 171.30 246.41 o
6 2 2 25822.84 23308.99 1000.08 o
8 2 2 76890.10 76250.69 2003.17 o
1 3 2 6138.49 5885.83 167.98 o
3 3 2 65282.89 63591.27 1270.48 o
5 3 2 6880.09 6835.43 442.02 o
7 3 2 45839.88 45022.21 912.04 o
9 3 2 5634.06 4685.37 1059.76 o
0 4 2 56454.03 59438.46 740.71 o
2 4 2 11778.40 12633.00 508.46 o
4 4 2 18801.51 18034.20 540.34 o
6 4 2 23678.30 23666.43 653.81 o
8 4 2 244.48 35.04 672.63 o
1 5 2 50030.55 51952.07 422.80 o
3 5 2 825.50 1021.58 224.82 o
5 5 2 44289.20 43235.29 761.09 o
7 5 2 2884.50 2745.36 321.26 o
9 5 2 12552.57 12670.68 928.32 o
0 6 2 25.43 31.69 472.78 o
2 6 2 24084.21 25073.69 491.26 o
4 6 2 633.26 552.06 206.52 o
6 6 2 16214.55 15790.45 476.12 o
8 6 2 2004.89 1047.62 490.70 o
1 7 2 6840.12 7110.48 163.88 o
3 7 2 15512.82 14469.84 368.06 o
5 7 2 15545.54 15687.08 467.48 o
7 7 2 2831.75 2693.52 364.72 o
9 7 2 3.92 -365.37 693.24 o
0 8 2 13490.18 13130.73 461.74 o
2 8 2 24729.33 23398.59 335.71 o
4 8 2 3213.67 3009.23 246.06 o
6 8 2 22930.63 24025.27 604.88 o
8 8 2 842.75 1083.49 468.79 o
1 9 2 16178.74 16276.68 193.89 o
3 9 2 119821.43 119428.00 709.96 o
5 9 2 180675.83 180899.69 1649.10 o
7 9 2 115944.82 116603.13 1441.14 o
9 9 2 62663.39 62043.64 1366.56 o
0 10 2 94748.30 92999.00 981.31 o
2 10 2 70970.76 68491.48 440.99 o
4 10 2 5362.29 5622.64 254.96 o
6 10 2 19097.77 19493.63 553.13 o
8 10 2 14808.29 14058.75 703.49 o
1 11 2 17225.25 16930.34 235.56 o
3 11 2 6597.06 6159.82 225.15 o
5 11 2 11830.74 11687.69 357.65 o
7 11 2 1573.76 1534.90 365.47 o
9 11 2 1041.97 521.07 781.45 o
0 12 2 40294.34 40184.48 823.13 o
2 12 2 16634.33 16035.70 283.49 o
4 12 2 1793.29 1764.92 179.34 o
6 12 2 12737.96 12552.49 436.80 o
8 12 2 35.26 -385.67 1286.18 o
1 13 2 33137.41 31480.48 381.00 o
3 13 2 178895.77 176188.17 973.17 o
5 13 2 7744.66 7932.19 277.49 o
7 13 2 70743.01 70085.99 997.47 o
9 13 2 10281.94 10829.51 710.69 o
0 14 2 16271.33 17208.26 619.57 o
2 14 2 73295.02 72736.29 558.26 o
4 14 2 5.99 -171.73 171.73 o
6 14 2 3906.03 4058.27 293.58 o
8 14 2 24017.87 23658.19 929.04 o
1 15 2 15892.54 16183.36 500.15 o
3 15 2 9744.64 9221.97 267.02 o
5 15 2 12780.14 12881.27 342.76 o
7 15 2 4132.74 4124.99 359.37 o
9 15 2 20861.85 21762.12 867.64 o
0 16 2 163148.02 161547.52 3126.28 o
2 16 2 11531.03 12183.01 302.80 o
4 16 2 61776.95 62413.49 673.81 o
6 16 2 1082.35 854.83 255.97 o
8 16 2 1366.78 1312.64 426.21 o
1 17 2 2777.79 2700.52 243.83 o
3 17 2 21035.78 22104.61 899.52 o
5 17 2 33393.93 33175.82 513.58 o
7 17 2 31288.52 30978.57 648.12 o
0 18 2 14888.71 15539.59 1166.75 o
2 18 2 2576.74 2714.11 166.33 o
4 18 2 875.97 764.54 248.11 o
6 18 2 8010.42 7738.16 331.59 o
8 18 2 12812.69 13599.42 675.48 o
1 19 2 6129.91 6176.82 320.61 o
3 19 2 41036.71 40441.01 653.73 o
5 19 2 40.55 597.65 262.23 o
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0 20 2 323128.44 318855.84 6201.14 o
2 20 2 2497.04 3305.33 466.53 o
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1 21 2 816.67 442.43 238.53 o
3 21 2 38207.41 38879.48 504.10 o
5 21 2 24351.96 24385.51 611.48 o
7 21 2 61879.73 61978.38 1337.30 o
0 22 2 7597.55 7087.62 720.45 o
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4 22 2 107.06 380.47 348.73 o
6 22 2 6465.89 7023.11 440.89 o
8 22 2 1869.19 1563.31 852.48 o
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3 23 2 5861.37 6286.82 529.80 o
5 23 2 26587.34 26326.90 759.60 o
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0 24 2 28840.11 30305.10 1053.56 o
2 24 2 1071.17 999.89 658.71 o
4 24 2 23227.92 22657.38 593.21 o
6 24 2 6550.01 6523.78 457.25 o
1 25 2 49.86 28.91 293.95 o
3 25 2 6522.23 7298.56 629.78 o
5 25 2 4989.56 5164.20 418.37 o
0 26 2 408.50 297.76 611.83 o
2 26 2 41536.83 39373.43 1224.79 o
4 26 2 19874.19 20338.32 863.52 o
1 27 2 126.65 475.78 365.62 o
3 27 2 22984.35 22784.59 906.13 o
5 27 2 32140.58 34842.51 2119.96 o
0 28 2 94290.60 90495.05 1317.61 o
2 28 2 15533.82 15814.22 1264.62 o
4 28 2 29070.70 26301.32 1115.91 o
1 29 2 263.34 -272.50 435.29 o
3 29 2 4159.07 5508.66 707.10 o
0 30 2 5756.58 5185.13 485.41 o
2 30 2 32265.37 31246.72 2521.90 o
1 31 2 69637.26 71081.30 1544.94 o
1 1 3 226740.73 241711.36 1620.22 o
3 1 3 117010.86 118807.76 900.96 o
5 1 3 525378.06 510811.09 2238.38 o
7 1 3 46358.29 46638.32 784.49 o
9 1 3 30620.83 32311.17 1046.91 o
0 2 3 7677.34 7489.49 401.83 o
2 2 3 190178.08 196469.52 1256.02 o
4 2 3 12881.73 12629.90 464.25 o
6 2 3 68186.23 63643.53 2387.64 o
8 2 3 40716.39 40428.26 1538.44 o
1 3 3 20538.81 21639.39 682.49 o
3 3 3 153390.47 149417.94 1283.27 o
5 3 3 170.13 480.15 259.22 o
7 3 3 89627.52 89169.50 1259.83 o
9 3 3 31994.99 34911.23 2352.94 o
0 4 3 44.27 133.13 233.82 o
2 4 3 27912.06 27506.81 585.51 o
4 4 3 671.22 546.40 262.67 o
6 4 3 1623.52 1780.14 351.69 o
8 4 3 11886.08 10778.43 900.64 o
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