#------------------------------------------------------------------------------
#$Date: 2019-01-24 05:37:26 +0200 (Thu, 24 Jan 2019) $
#$Revision: 213282 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/83/2108356.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_2108356
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.6339
_cell_length_b                   8.6339
_cell_length_c                   21.8874
_exptl_crystal_F_000             3405.00
_reflns_d_resolution_high        0.5085
_cod_data_source_file            dq5033Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' mo_AAI10rec_0m in I4(1)/acd'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1804.64
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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
0 2 0 75539.46 74056.22 3185.67 o
2 2 0 1836087.38 1889601.25 104935.93 o
0 4 0 2582752.75 2465836.25 55431.43 o
2 4 0 766208.75 765558.12 12498.88 o
4 4 0 1196189.25 1209172.38 28647.86 o
0 6 0 1062043.75 1067191.12 23210.32 o
2 6 0 363128.69 353494.91 5415.49 o
4 6 0 655701.62 636170.06 10495.37 o
6 6 0 718271.44 697256.00 16639.20 o
0 8 0 1702.10 2323.25 250.44 o
2 8 0 1779111.50 1746927.12 26860.72 o
4 8 0 212201.98 207848.66 3820.93 o
6 8 0 239784.64 233346.22 4280.42 o
8 8 0 882970.50 841268.44 23552.80 o
0 10 0 1311184.00 1332023.38 31534.62 o
2 10 0 86522.12 86783.02 1671.86 o
4 10 0 459034.72 453873.97 8579.63 o
6 10 0 601218.38 588776.81 11760.97 o
8 10 0 4765.67 4054.13 505.43 o
10 10 0 693439.88 687361.00 22542.36 o
0 12 0 887.95 3799.94 485.27 o
2 12 0 716462.12 719561.94 15299.19 o
4 12 0 112451.08 111038.89 2872.92 o
6 12 0 154127.09 151082.47 3841.94 o
8 12 0 520426.69 526370.19 11368.75 o
10 12 0 17342.72 17959.94 1071.68 o
12 12 0 334293.00 346484.75 16599.54 o
0 14 0 323963.25 321459.03 10737.40 o
2 14 0 207917.61 209544.97 5573.62 o
4 14 0 204869.81 215006.62 6473.58 o
6 14 0 180307.12 182180.69 5029.39 o
8 14 0 78595.98 78174.09 2894.32 o
0 16 0 238405.62 239450.02 9880.07 o
2 16 0 37065.54 37628.78 1626.23 o
4 16 0 151652.16 156343.61 4644.57 o
1 2 1 124613.31 125299.79 1875.85 o
2 3 1 10912.49 11740.00 169.11 o
1 4 1 663357.06 646450.00 7329.73 o
3 4 1 149063.08 148825.86 1835.80 o
2 5 1 215.03 627.31 69.26 o
4 5 1 20112.85 20120.31 321.89 o
1 6 1 180033.64 177071.48 1887.18 o
3 6 1 9476.14 10032.62 186.87 o
5 6 1 299.70 480.06 107.57 o
2 7 1 65884.15 63948.46 713.86 o
4 7 1 113930.75 108316.66 1440.07 o
6 7 1 130913.41 124089.36 1636.35 o
1 8 1 126069.58 126581.06 1481.18 o
3 8 1 13334.24 12998.11 289.13 o
5 8 1 14572.05 13972.16 326.73 o
7 8 1 34283.66 31240.54 577.01 o
2 9 1 61060.69 60956.06 849.31 o
4 9 1 155037.64 154167.78 2023.76 o
6 9 1 108167.72 106376.28 1459.89 o
8 9 1 29151.75 27921.11 747.57 o
1 10 1 403.12 686.63 139.26 o
3 10 1 9159.50 9326.40 286.19 o
5 10 1 5027.85 4831.50 262.91 o
7 10 1 1132.12 1382.37 258.68 o
9 10 1 2259.44 1934.62 325.17 o
2 11 1 35080.87 35163.23 675.09 o
4 11 1 118880.17 117413.07 2003.52 o
6 11 1 66140.69 64855.99 1201.36 o
8 11 1 24110.17 22923.62 662.88 o
10 11 1 1124.64 999.58 400.04 o
1 12 1 56386.98 55181.00 1014.54 o
3 12 1 38162.45 37935.78 864.03 o
5 12 1 1943.64 2349.87 327.27 o
7 12 1 9447.40 9134.77 483.50 o
9 12 1 37847.11 36631.30 1003.85 o
11 12 1 29460.22 30269.22 990.28 o
2 13 1 7185.92 8168.73 412.58 o
4 13 1 44224.70 42682.81 1032.28 o
6 13 1 16374.11 15984.91 620.50 o
8 13 1 14977.01 15413.70 652.30 o
10 13 1 84.76 926.82 482.15 o
1 14 1 57688.85 56729.82 1241.54 o
3 14 1 25623.29 25269.88 873.20 o
5 14 1 3495.55 3109.97 442.88 o
7 14 1 23622.46 22144.78 813.72 o
9 14 1 57094.32 57878.04 1658.57 o
2 15 1 3282.84 3418.85 423.75 o
4 15 1 502.09 337.96 418.68 o
6 15 1 8053.10 9000.08 624.14 o
1 16 1 59982.09 59354.27 1410.03 o
3 16 1 25211.56 25333.27 852.35 o
5 16 1 2.93 804.57 439.56 o
1 1 2 110779.81 112144.38 3133.23 o
0 2 2 7.71 -94.20 94.20 o
1 3 2 5379.47 5283.53 267.16 o
3 3 2 1006018.19 1011405.94 16197.32 o
0 4 2 205.64 -76.80 76.80 o
2 4 2 13.43 -39.30 39.30 o
1 5 2 142657.16 138913.77 1565.29 o
3 5 2 306824.31 306248.56 3435.33 o
5 5 2 876037.81 855874.81 13759.88 o
0 6 2 4.89 -76.97 76.97 o
2 6 2 247.49 -61.77 61.77 o
4 6 2 82.26 -49.19 87.43 o
1 7 2 19930.72 21063.91 392.93 o
3 7 2 462253.22 447242.78 5080.54 o
5 7 2 92809.14 91692.46 1233.15 o
7 7 2 168275.06 163911.08 2942.19 o
0 8 2 306.35 234.87 127.80 o
2 8 2 0.01 -88.44 88.44 o
4 8 2 85.75 -109.15 124.23 o
6 8 2 96.77 -118.60 149.79 o
1 9 2 13972.63 15412.78 300.02 o
3 9 2 5820.19 6780.62 220.55 o
5 9 2 109136.16 108187.94 1467.60 o
7 9 2 12.79 854.88 223.70 o
9 9 2 60010.23 57766.78 1528.31 o
0 10 2 54.64 -67.95 183.06 o
2 10 2 66.50 -142.99 142.99 o
4 10 2 0.04 -164.81 164.81 o
6 10 2 6.72 -217.23 217.23 o
8 10 2 71.37 -253.10 253.10 o
1 11 2 78984.20 80753.33 1254.88 o
3 11 2 2275.73 2962.35 253.18 o
5 11 2 136454.36 134145.83 2226.21 o
7 11 2 13702.21 14107.07 495.58 o
9 11 2 18715.43 18094.34 637.17 o
11 11 2 6561.75 6857.98 748.15 o
0 12 2 3.50 392.80 304.56 o
2 12 2 98.25 -218.21 223.53 o
4 12 2 2.07 -166.26 251.06 o
6 12 2 0.29 -305.17 305.17 o
8 12 2 0.13 -341.87 341.87 o
10 12 2 45.86 -31.87 408.25 o
1 13 2 3304.76 3806.92 303.92 o
3 13 2 151796.31 151918.52 2944.83 o
5 13 2 67291.79 69222.08 1496.30 o
7 13 2 123404.62 121389.98 2352.41 o
9 13 2 3122.86 3893.41 496.64 o
0 14 2 103.08 -402.52 402.52 o
2 14 2 12.15 -318.62 318.62 o
4 14 2 49.81 305.35 363.25 o
6 14 2 1.38 -398.03 398.03 o
8 14 2 0.22 -438.69 438.69 o
1 15 2 52033.62 54029.68 1287.54 o
3 15 2 50691.93 49580.00 1295.37 o
5 15 2 203674.77 204150.75 4148.39 o
7 15 2 40798.12 41678.50 1261.05 o
0 16 2 22.11 -516.08 516.08 o
2 16 2 54.48 -158.92 406.57 o
4 16 2 4.95 -341.63 422.78 o
1 2 3 160162.42 158161.73 2494.23 o
2 3 3 33235.40 33386.02 408.78 o
1 4 3 476965.94 472698.06 5427.84 o
3 4 3 129705.10 130701.13 1453.43 o
2 5 3 427.83 784.48 55.26 o
4 5 3 2624.64 3250.13 108.89 o
1 6 3 229380.92 228776.73 2430.41 o
3 6 3 48355.86 49560.79 585.49 o
5 6 3 125.18 486.53 109.87 o
2 7 3 52898.43 52002.48 618.16 o
4 7 3 100384.59 98482.23 1267.38 o
6 7 3 95571.17 93611.00 1273.07 o
1 8 3 77223.70 76186.98 915.98 o
3 8 3 15856.37 15989.49 320.12 o
5 8 3 1636.65 1411.87 157.84 o
7 8 3 26159.04 25041.64 505.20 o
2 9 3 67487.89 66326.99 891.37 o
4 9 3 143458.38 139078.48 1884.52 o
6 9 3 122982.84 118313.71 1638.60 o
8 9 3 26431.18 24183.54 609.57 o
1 10 3 526.92 615.85 137.90 o
3 10 3 1023.57 849.50 170.56 o
5 10 3 687.19 621.41 205.78 o
7 10 3 73.46 122.60 247.18 o
9 10 3 1171.24 1183.86 326.05 o
2 11 3 42905.89 43199.91 779.91 o
4 11 3 111925.16 109633.13 1961.59 o
6 11 3 82777.55 85139.77 1476.45 o
8 11 3 26290.39 25835.11 706.48 o
10 11 3 636.54 586.19 372.31 o
1 12 3 57718.22 57897.36 1086.33 o
3 12 3 25252.95 26702.69 707.61 o
5 12 3 282.09 403.10 279.72 o
7 12 3 12299.43 12237.83 528.58 o
9 12 3 37867.73 38266.52 1051.99 o
11 12 3 21948.93 23942.25 865.63 o
2 13 3 8968.85 9671.56 432.61 o
4 13 3 26181.11 26156.12 798.20 o
6 13 3 19396.79 19076.23 694.79 o
8 13 3 5874.43 5642.91 512.01 o
10 13 3 8.54 768.05 482.94 o
1 14 3 71637.16 70918.75 1420.18 o
3 14 3 22915.48 23648.27 758.71 o
5 14 3 494.91 984.13 399.15 o
7 14 3 29731.79 30474.61 1007.79 o
9 14 3 53756.77 57867.91 1597.53 o
2 15 3 1389.17 1350.24 393.58 o
4 15 3 835.97 1116.61 414.76 o
6 15 3 3101.98 3404.38 497.70 o
1 16 3 51888.85 51694.21 1452.98 o
3 16 3 18192.72 18531.75 734.83 o
5 16 3 18.96 343.71 449.06 o
0 2 4 3256711.50 3321976.25 72540.28 o
2 2 4 43600.52 41411.11 1056.19 o
1 3 4 99.78 -41.60 58.06 o
0 4 4 336737.22 322906.03 5016.07 o
2 4 4 1011518.56 1005821.31 12162.05 o
4 4 4 452636.91 452571.47 7028.20 o
1 5 4 25.23 78.23 56.55 o
3 5 4 212.26 -44.69 55.31 o
0 6 4 165427.42 166236.81 2644.35 o
2 6 4 849602.38 845986.56 9052.26 o
4 6 4 326551.78 325660.72 3761.02 o
6 6 4 253869.17 247438.23 4193.19 o
1 7 4 27.60 -68.33 68.33 o
3 7 4 13.17 -78.57 78.57 o
5 7 4 177.34 105.06 121.17 o
0 8 4 1435397.50 1430567.12 21587.72 o
2 8 4 20910.19 20705.38 335.86 o
4 8 4 509642.38 494980.16 6239.55 o
6 8 4 503371.88 491314.12 6132.98 o
8 8 4 7337.41 8054.47 481.16 o
1 9 4 0.12 -99.48 99.48 o
3 9 4 6.36 -110.48 120.44 o
5 9 4 59.11 -158.84 158.84 o
7 9 4 67.92 19.10 219.59 o
0 10 4 5590.86 6740.02 445.14 o
2 10 4 979107.19 973985.44 11990.11 o
4 10 4 113464.95 113261.28 1616.67 o
6 10 4 77609.45 75359.30 1297.50 o
8 10 4 676483.06 668962.62 9923.09 o
10 10 4 1792.45 1938.09 632.66 o
1 11 4 38.16 -188.07 188.07 o
3 11 4 17.07 -109.83 193.84 o
5 11 4 0.00 -194.99 235.40 o
7 11 4 130.33 -152.44 277.73 o
9 11 4 7.02 -334.72 334.72 o
0 12 4 672417.44 669817.38 14216.44 o
2 12 4 22548.11 22335.17 616.93 o
4 12 4 273924.72 271465.59 4572.28 o
6 12 4 275148.22 267390.12 4538.82 o
8 12 4 12448.29 11795.60 557.45 o
10 12 4 377360.12 383829.34 6600.47 o
1 13 4 24.75 172.76 252.25 o
3 13 4 60.44 300.15 303.28 o
5 13 4 111.56 -141.61 343.65 o
7 13 4 0.36 -425.91 425.91 o
9 13 4 143.25 356.54 445.46 o
0 14 4 93677.30 94413.67 2351.16 o
2 14 4 200191.69 198218.19 3582.39 o
4 14 4 119308.35 121847.02 2413.57 o
6 14 4 103957.48 104049.71 2165.26 o
8 14 4 142085.91 144375.06 3127.74 o
1 15 4 97.52 186.01 340.80 o
3 15 4 0.07 26.98 378.68 o
5 15 4 23.75 375.36 414.19 o
7 15 4 156.92 -476.36 476.36 o
0 16 4 26886.39 25306.12 1455.39 o
2 16 4 198752.03 197957.72 3992.42 o
4 16 4 73742.81 79516.81 1900.99 o
1 2 5 221467.25 225133.69 3546.31 o
2 3 5 93081.81 91953.87 1067.15 o
1 4 5 261152.83 258316.73 2757.19 o
3 4 5 98795.66 98399.16 1075.61 o
2 5 5 285.75 699.57 57.68 o
4 5 5 12137.92 12749.02 212.37 o
1 6 5 294229.81 294873.22 3174.79 o
3 6 5 148161.39 147434.33 1593.43 o
5 6 5 1977.29 2136.14 127.84 o
2 7 5 26038.12 26052.80 357.36 o
4 7 5 84246.16 83057.03 1064.64 o
6 7 5 40888.33 39839.02 627.97 o
1 8 5 42513.94 44715.47 569.33 o
3 8 5 24631.50 25652.93 420.57 o
5 8 5 4218.85 4431.52 199.30 o
7 8 5 12724.12 12169.06 344.75 o
2 9 5 72539.43 72460.05 974.37 o
4 9 5 169094.73 165942.58 2314.80 o
6 9 5 141772.83 141012.30 1922.78 o
8 9 5 37240.00 36357.35 834.24 o
1 10 5 2849.18 3546.69 204.04 o
3 10 5 80.43 113.91 153.61 o
5 10 5 1639.79 1848.61 229.57 o
7 10 5 2775.54 2297.90 291.48 o
9 10 5 59.30 15.65 315.69 o
2 11 5 45246.79 44195.36 845.09 o
4 11 5 102727.66 99013.98 1756.43 o
6 11 5 85234.81 84239.41 1515.47 o
8 11 5 24914.02 24607.47 709.88 o
10 11 5 1009.54 856.37 374.58 o
1 12 5 45001.29 43448.78 892.06 o
3 12 5 10518.12 10332.11 468.62 o
5 12 5 77.10 549.40 295.14 o
7 12 5 21278.33 20796.60 683.81 o
9 12 5 33668.10 31829.74 912.42 o
11 12 5 20169.35 22712.27 862.09 o
2 13 5 10213.92 10864.60 457.42 o
4 13 5 14537.23 14577.52 572.08 o
6 13 5 19887.78 21366.24 859.75 o
8 13 5 2380.71 2744.89 470.07 o
10 13 5 105.08 466.22 452.55 o
1 14 5 92008.68 92507.97 1682.57 o
3 14 5 28994.32 28972.76 889.06 o
5 14 5 176.68 962.15 390.54 o
7 14 5 29590.52 29057.02 982.84 o
9 14 5 47377.46 48410.45 1431.28 o
2 15 5 89.22 581.57 356.17 o
4 15 5 1113.94 1296.71 405.47 o
6 15 5 173.70 10.25 427.31 o
1 16 5 41611.51 42388.39 1200.21 o
3 16 5 14628.28 13959.39 648.27 o
5 16 5 506.28 475.40 574.62 o
1 1 6 88270.84 92502.45 2126.73 o
0 2 6 211.84 387.13 82.57 o
1 3 6 616980.69 611565.44 7070.09 o
3 3 6 6684.04 7596.36 167.12 o
0 4 6 55.09 -69.09 69.09 o
2 4 6 84.64 -53.04 53.04 o
1 5 6 868.76 1083.44 108.02 o
3 5 6 940322.12 945749.81 10935.40 o
5 5 6 162546.27 165818.19 2706.29 o
0 6 6 2.07 -104.59 104.59 o
2 6 6 72.26 -60.79 60.79 o
4 6 6 34.55 -28.97 73.37 o
1 7 6 449378.03 447290.22 4929.91 o
3 7 6 5970.78 7159.76 176.91 o
5 7 6 750421.50 757665.12 9462.19 o
7 7 6 30256.92 30527.74 776.51 o
0 8 6 83.86 -36.29 129.65 o
2 8 6 14.21 -78.80 81.28 o
4 8 6 19.64 -122.75 122.75 o
6 8 6 42.56 -153.47 153.47 o
1 9 6 26412.72 26879.44 430.50 o
3 9 6 86646.48 87561.65 1188.99 o
5 9 6 40670.79 40136.31 682.32 o
7 9 6 103914.16 102363.80 1639.67 o
9 9 6 101672.94 98813.84 2527.33 o
0 10 6 145.35 326.52 223.63 o
2 10 6 23.99 -47.09 141.14 o
4 10 6 12.44 -47.08 173.89 o
6 10 6 0.81 -227.94 227.94 o
8 10 6 57.55 43.33 288.18 o
1 11 6 77846.60 76586.22 1295.38 o
3 11 6 189002.41 184300.77 2943.90 o
5 11 6 8888.86 9678.91 404.05 o
7 11 6 79060.66 80022.49 1491.79 o
9 11 6 29443.49 28976.30 815.40 o
11 11 6 2984.95 3280.50 703.78 o
0 12 6 1.36 -303.83 303.83 o
2 12 6 121.29 392.18 240.68 o
4 12 6 0.00 -124.03 282.29 o
6 12 6 0.01 -311.25 311.25 o
8 12 6 1.22 -149.03 357.05 o
10 12 6 56.96 495.80 407.72 o
1 13 6 99099.36 101825.66 1777.51 o
3 13 6 22543.88 23093.36 698.93 o
5 13 6 367599.41 363896.34 6364.94 o
7 13 6 6617.82 6789.43 519.35 o
9 13 6 92500.71 93249.19 2360.41 o
0 14 6 130.32 158.82 471.86 o
2 14 6 0.36 -308.39 308.39 o
4 14 6 49.50 -288.02 346.24 o
6 14 6 1.05 272.44 426.83 o
8 14 6 2.08 -72.15 480.99 o
1 15 6 7820.27 8174.97 476.72 o
3 15 6 258272.08 263080.31 4595.53 o
5 15 6 31716.46 32076.87 1011.27 o
7 15 6 175697.86 178824.97 3844.30 o
0 16 6 4.43 -22.26 573.30 o
2 16 6 35.39 -154.43 400.48 o
4 16 6 2.41 -433.00 433.00 o
1 2 7 249850.16 258523.70 3179.75 o
2 3 7 129858.72 128749.55 1432.86 o
1 4 7 155475.83 153350.08 1656.90 o
3 4 7 77421.31 77394.60 862.50 o
2 5 7 170.35 543.36 79.66 o
4 5 7 34431.27 33968.60 424.15 o
1 6 7 348104.94 343031.19 3759.92 o
3 6 7 229298.19 229797.77 2587.47 o
5 6 7 2565.93 3113.41 152.85 o
2 7 7 20194.18 20718.72 328.15 o
4 7 7 71264.51 72171.12 971.85 o
6 7 7 28494.90 28622.94 512.29 o
1 8 7 19249.09 19444.23 337.49 o
3 8 7 25709.06 25595.48 435.69 o
5 8 7 17817.19 17860.64 387.04 o
7 8 7 7414.96 7029.66 289.35 o
2 9 7 75259.04 75045.27 1032.81 o
4 9 7 159333.36 158917.11 2199.04 o
6 9 7 146763.84 142838.09 2079.36 o
8 9 7 37926.20 36395.97 835.82 o
1 10 7 2686.21 2639.32 173.43 o
3 10 7 2614.60 2842.69 198.79 o
5 10 7 4173.46 3938.07 278.24 o
7 10 7 5232.95 4883.65 349.79 o
9 10 7 88.73 75.38 320.06 o
2 11 7 53796.66 53332.30 953.83 o
4 11 7 88510.64 84440.81 1507.59 o
6 11 7 106068.77 106221.27 1870.80 o
8 11 7 21528.48 21784.84 684.01 o
10 11 7 161.40 245.25 370.85 o
1 12 7 44508.46 44383.68 926.20 o
3 12 7 4684.76 4327.69 348.30 o
5 12 7 374.76 617.96 313.01 o
7 12 7 27778.86 28068.46 885.56 o
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