#------------------------------------------------------------------------------
#$Date: 2022-01-07 01:11:40 +0200 (Fri, 07 Jan 2022) $
#$Revision: 271910 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243990.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_2243990
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   9.8201
_cell_length_b                   9.8201
_cell_length_c                   9.8201
_exptl_crystal_F_000             609.00
_reflns_d_resolution_high        0.7340
_cod_data_source_file            wm5625Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' z373 in P2(1)3'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            181.88
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'y, z, x'
'-y+1/2, -z, x+1/2'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'z, x, y'
'-z, x+1/2, -y+1/2'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
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 1 1 5498.17 5730.22 117.86 o
0 1 1 2.74 17.19 1.77 o
1 1 1 5522.94 5724.68 118.44 o
0 0 2 70.39 106.45 6.95 o
1 0 2 519.29 527.80 11.15 o
-1 1 2 3040.80 3282.73 150.64 o
0 1 2 5114.81 5205.66 63.76 o
1 1 2 2593.25 2706.62 38.71 o
-2 2 2 895.45 917.94 19.10 o
-1 2 2 2019.76 2104.36 34.36 o
0 2 2 16.18 23.87 3.70 o
1 2 2 2094.97 2132.17 34.14 o
2 2 2 905.36 952.10 36.83 o
1 0 3 30763.85 30965.69 664.30 o
2 0 3 3273.89 3488.67 48.36 o
-2 1 3 17965.70 17115.57 355.43 o
-1 1 3 8713.24 8371.76 179.55 o
0 1 3 33082.08 34949.94 525.62 o
1 1 3 8958.95 8915.75 93.48 o
2 1 3 18012.42 17475.73 172.24 o
-2 2 3 2075.29 2090.39 39.32 o
-1 2 3 7696.27 6913.87 143.65 o
0 2 3 8550.33 8583.16 125.99 o
1 2 3 7875.74 7479.72 95.31 o
2 2 3 1914.10 1817.28 35.78 o
-3 3 3 7861.60 8058.49 186.27 o
-2 3 3 2737.61 3316.31 43.48 o
-1 3 3 1521.39 1600.90 34.48 o
0 3 3 852.59 919.98 20.15 o
1 3 3 1766.11 1863.39 35.12 o
2 3 3 2636.37 3059.95 50.87 o
3 3 3 7541.14 7849.75 184.39 o
0 0 4 64.72 117.13 10.16 o
1 0 4 1159.39 1548.05 69.73 o
2 0 4 2504.16 2146.60 38.07 o
3 0 4 6468.99 6749.44 138.61 o
-3 1 4 3553.70 3481.57 53.05 o
-2 1 4 775.51 892.93 22.20 o
-1 1 4 134.34 164.26 16.84 o
0 1 4 1000.98 967.29 49.46 o
1 1 4 161.86 198.50 7.39 o
2 1 4 715.27 847.61 56.80 o
3 1 4 3681.24 3565.63 52.46 o
-3 2 4 8995.94 9105.83 100.94 o
-2 2 4 9626.44 9534.02 193.16 o
-1 2 4 830.32 916.63 40.87 o
0 2 4 312.44 413.15 14.91 o
1 2 4 616.22 584.24 11.06 o
2 2 4 9698.56 9386.89 121.10 o
3 2 4 9052.26 9067.09 120.05 o
-3 3 4 1181.05 1188.99 26.42 o
-2 3 4 325.40 338.60 13.34 o
-1 3 4 5455.83 5451.99 75.27 o
0 3 4 37.54 79.69 8.02 o
1 3 4 5673.36 5565.27 79.96 o
2 3 4 325.48 303.56 17.39 o
3 3 4 1210.55 1151.87 29.72 o
-4 4 4 10623.59 9496.57 227.79 o
-3 4 4 664.74 644.28 19.16 o
-2 4 4 553.28 526.08 18.93 o
-1 4 4 11373.11 10871.29 135.38 o
0 4 4 2953.88 2901.09 47.75 o
1 4 4 11458.95 11055.00 142.06 o
2 4 4 611.88 551.29 28.65 o
3 4 4 802.18 724.14 23.99 o
4 4 4 10423.18 9861.64 235.87 o
1 0 5 1247.77 1321.48 33.28 o
2 0 5 1251.25 1209.26 26.54 o
3 0 5 462.96 424.00 19.69 o
4 0 5 326.99 315.14 13.22 o
-4 1 5 1420.88 1396.90 78.82 o
-3 1 5 2655.59 2574.11 55.80 o
-2 1 5 399.92 408.09 13.49 o
-1 1 5 319.28 345.15 12.55 o
0 1 5 139.64 163.62 19.10 o
1 1 5 252.08 304.48 17.47 o
2 1 5 417.26 414.88 15.11 o
3 1 5 2634.58 2587.57 43.26 o
4 1 5 1501.04 1397.29 29.39 o
-4 2 5 6290.81 5640.45 110.61 o
-3 2 5 10210.03 10504.82 114.80 o
-2 2 5 2020.38 2140.40 49.27 o
-1 2 5 3443.53 3710.29 232.49 o
0 2 5 8805.52 9016.83 157.07 o
1 2 5 3584.37 3595.06 60.95 o
2 2 5 2065.77 2060.77 41.33 o
3 2 5 9933.26 9839.39 124.27 o
4 2 5 6375.89 6173.07 93.84 o
-4 3 5 1967.51 1995.22 34.64 o
-3 3 5 693.71 718.87 14.05 o
-2 3 5 8249.51 7611.99 641.81 o
-1 3 5 201.83 203.69 20.87 o
0 3 5 5330.35 5485.93 236.24 o
1 3 5 200.92 212.81 8.38 o
2 3 5 7921.19 7919.89 110.58 o
3 3 5 697.52 736.90 24.56 o
4 3 5 1867.97 1806.61 42.75 o
-4 4 5 971.06 859.58 28.29 o
-3 4 5 2262.69 2355.03 47.80 o
-2 4 5 4330.91 4383.63 117.77 o
-1 4 5 7767.38 7662.78 136.61 o
0 4 5 1380.36 1312.47 42.57 o
1 4 5 7614.65 7396.22 105.52 o
2 4 5 4572.25 4489.94 74.45 o
3 4 5 2266.03 2216.83 48.13 o
4 4 5 1033.05 988.46 31.14 o
-5 5 5 9689.51 10128.93 252.33 o
-4 5 5 2562.82 2397.26 67.00 o
-3 5 5 1432.53 1384.39 34.84 o
-2 5 5 1495.35 1510.33 50.23 o
-1 5 5 742.24 758.67 26.30 o
0 5 5 2427.14 2449.38 48.55 o
1 5 5 766.89 804.81 42.02 o
2 5 5 1526.29 1505.79 44.17 o
3 5 5 1466.98 1436.06 38.62 o
4 5 5 2480.43 2461.69 54.86 o
5 5 5 9912.14 10083.58 254.57 o
0 0 6 3801.84 3893.87 95.68 o
1 0 6 9322.13 9143.06 363.84 o
2 0 6 2103.95 2171.24 41.31 o
3 0 6 3350.30 3486.47 64.79 o
4 0 6 2237.98 2341.87 54.23 o
5 0 6 1996.26 1924.41 52.62 o
-5 1 6 576.81 551.82 26.12 o
-4 1 6 1109.03 1192.00 40.16 o
-3 1 6 12255.92 12059.36 148.98 o
-2 1 6 2359.08 2491.69 44.94 o
-1 1 6 7785.83 7601.65 102.08 o
0 1 6 8752.60 8586.95 110.47 o
1 1 6 8203.37 8405.62 123.04 o
2 1 6 2353.53 2505.24 46.77 o
3 1 6 12216.47 12405.84 154.51 o
4 1 6 1099.96 1116.26 26.96 o
5 1 6 593.58 554.02 27.35 o
-5 2 6 36.47 36.97 5.26 o
-4 2 6 3433.11 3428.48 59.20 o
-3 2 6 2906.98 2934.75 50.20 o
-2 2 6 4594.48 4703.95 70.41 o
-1 2 6 4533.87 4544.44 92.98 o
0 2 6 3728.07 3627.36 80.85 o
1 2 6 4357.00 4318.68 100.67 o
2 2 6 4534.12 4715.70 93.10 o
3 2 6 2824.11 2798.78 45.91 o
4 2 6 3523.47 3534.04 79.92 o
5 2 6 70.60 64.97 9.70 o
-5 3 6 2104.61 2079.46 50.75 o
-4 3 6 1146.69 1175.36 26.53 o
-3 3 6 1400.21 1529.02 36.41 o
-2 3 6 2386.94 2433.13 89.70 o
-1 3 6 477.39 457.76 45.69 o
0 3 6 11031.57 11625.05 539.15 o
1 3 6 484.13 485.45 16.94 o
2 3 6 2628.25 2622.56 52.31 o
3 3 6 1405.48 1410.10 37.09 o
4 3 6 976.92 961.22 31.00 o
5 3 6 1879.15 1806.30 46.11 o
-5 4 6 2870.17 2740.56 109.82 o
-4 4 6 795.06 799.24 28.34 o
-3 4 6 490.58 481.24 16.89 o
-2 4 6 1073.35 887.63 51.43 o
-1 4 6 2246.91 2337.62 87.98 o
0 4 6 950.18 908.40 33.14 o
1 4 6 2137.47 2138.22 67.79 o
2 4 6 1185.07 1142.79 33.11 o
3 4 6 426.62 395.61 19.35 o
4 4 6 770.23 743.18 27.89 o
5 4 6 2763.42 2710.12 60.45 o
-5 5 6 448.84 438.77 22.19 o
-4 5 6 167.55 142.46 12.12 o
-3 5 6 1059.99 1155.52 43.82 o
-2 5 6 2620.97 2620.15 113.02 o
-1 5 6 7091.07 6724.32 155.85 o
0 5 6 94.16 87.71 10.46 o
1 5 6 6842.38 6756.75 296.43 o
2 5 6 2469.88 2436.33 53.59 o
3 5 6 1166.34 1195.34 39.04 o
4 5 6 129.81 105.56 12.38 o
5 5 6 407.98 380.49 25.19 o
-6 6 6 2703.31 2574.32 108.37 o
-5 6 6 692.49 740.65 42.77 o
-4 6 6 2808.93 2915.55 63.71 o
-3 6 6 190.11 164.56 13.00 o
-2 6 6 555.86 536.66 20.68 o
-1 6 6 248.20 248.62 13.66 o
0 6 6 2922.21 3037.00 90.65 o
1 6 6 317.11 285.09 20.11 o
2 6 6 619.65 611.19 31.04 o
3 6 6 146.95 132.78 12.06 o
4 6 6 2750.92 2684.12 62.01 o
5 6 6 714.82 699.42 30.85 o
6 6 6 2915.75 2761.51 116.15 o
1 0 7 968.63 988.30 27.03 o
2 0 7 9.35 29.34 4.68 o
3 0 7 71.47 70.86 9.26 o
4 0 7 5642.20 5763.04 87.14 o
5 0 7 1249.60 1239.43 37.47 o
6 0 7 524.20 496.91 27.25 o
-6 1 7 77.73 63.30 7.49 o
-5 1 7 1536.79 1535.31 37.31 o
-4 1 7 2086.37 2291.40 54.66 o
-3 1 7 11411.93 11237.04 196.48 o
-2 1 7 2982.93 2820.57 51.67 o
-1 1 7 913.76 979.88 26.43 o
0 1 7 2758.76 2667.18 41.60 o
1 1 7 893.79 874.05 31.22 o
2 1 7 3176.17 2959.64 54.98 o
3 1 7 11212.36 11321.26 145.74 o
4 1 7 2376.86 2570.46 48.11 o
5 1 7 1480.26 1469.96 49.27 o
6 1 7 78.57 73.25 10.88 o
-6 2 7 2143.30 2196.64 52.59 o
-5 2 7 3607.80 3775.40 67.57 o
-4 2 7 4577.70 4496.14 93.30 o
-3 2 7 537.63 539.26 16.31 o
-2 2 7 2548.90 2448.25 46.78 o
-1 2 7 394.36 373.25 15.38 o
0 2 7 4914.28 4912.49 242.03 o
1 2 7 433.42 408.83 14.26 o
2 2 7 2661.91 2535.00 64.10 o
3 2 7 517.27 500.16 26.19 o
4 2 7 4748.79 4588.83 99.45 o
5 2 7 3671.33 3816.40 90.03 o
6 2 7 2191.18 2085.37 63.96 o
-6 3 7 1549.67 1542.60 52.92 o
-5 3 7 1654.16 1621.32 53.48 o
-4 3 7 192.62 195.79 12.21 o
-3 3 7 2836.32 2803.78 53.19 o
-2 3 7 896.90 881.70 24.92 o
-1 3 7 775.56 802.31 83.73 o
0 3 7 7883.79 7898.46 280.31 o
1 3 7 894.96 883.82 28.64 o
2 3 7 910.11 858.01 35.83 o
3 3 7 3035.37 2999.11 75.12 o
4 3 7 180.21 223.04 18.78 o
5 3 7 1655.15 1632.31 55.47 o
6 3 7 1629.09 1581.55 57.04 o
-6 4 7 1164.96 1151.66 48.57 o
-5 4 7 963.43 898.70 32.46 o
-4 4 7 364.87 410.40 25.84 o
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-1 4 7 46.20 53.59 12.05 o
0 4 7 3000.65 2786.73 58.66 o
1 4 7 32.67 22.85 9.60 o
2 4 7 1423.78 1365.16 38.28 o
3 4 7 5451.86 5393.64 92.67 o
4 4 7 347.65 330.27 19.03 o
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-1 5 7 1041.06 1077.88 60.81 o
0 5 7 252.40 241.20 18.17 o
1 5 7 877.88 819.45 35.74 o
2 5 7 3761.93 3562.92 70.44 o
3 5 7 419.14 413.45 21.53 o
4 5 7 2130.50 2091.79 78.49 o
5 5 7 1277.87 1233.82 41.12 o
6 5 7 3096.50 3159.77 88.04 o
-6 6 7 840.90 902.13 35.99 o
-5 6 7 897.46 912.80 35.06 o
-4 6 7 1707.62 1819.57 61.99 o
-3 6 7 1075.03 1078.92 35.74 o
-2 6 7 1264.82 1344.78 72.20 o
-1 6 7 1739.58 1735.16 53.24 o
0 6 7 945.84 939.04 51.74 o
1 6 7 1689.99 1644.92 85.80 o
2 6 7 1555.36 1543.91 54.28 o
3 6 7 1069.33 1009.68 46.94 o
4 6 7 1657.64 1655.71 48.64 o
5 6 7 849.59 814.91 34.07 o
6 6 7 784.15 786.03 34.41 o
-7 7 7 2185.94 2541.15 117.70 o
-6 7 7 274.15 308.26 21.29 o
-5 7 7 26.30 21.41 5.49 o
-4 7 7 223.29 227.47 17.10 o
-3 7 7 231.50 222.31 16.27 o
-2 7 7 529.28 543.87 29.57 o
-1 7 7 1108.33 1019.90 40.84 o
0 7 7 2450.32 2422.75 69.08 o
1 7 7 1177.21 1128.05 47.44 o
2 7 7 580.96 604.41 33.63 o
3 7 7 304.75 307.71 24.54 o
4 7 7 185.97 169.26 15.30 o
5 7 7 30.44 18.18 5.75 o
6 7 7 286.69 294.97 22.55 o
7 7 7 2101.28 2237.76 112.89 o
0 0 8 101.97 117.13 25.03 o
1 0 8 169.70 172.67 11.39 o
2 0 8 3381.41 3237.91 52.84 o
3 0 8 800.13 851.88 34.36 o
4 0 8 1360.46 1330.18 58.13 o
5 0 8 95.50 72.69 18.41 o
6 0 8 2126.99 2095.66 63.27 o
7 0 8 1.58 0.00 5.64 o
-7 1 8 2701.27 2809.10 120.23 o
-6 1 8 4135.96 4421.99 89.81 o
-5 1 8 90.84 80.55 8.49 o
-4 1 8 2239.55 2200.17 42.43 o
-3 1 8 3823.46 3832.56 58.19 o
-2 1 8 857.37 852.38 23.19 o
-1 1 8 1209.00 1151.62 30.93 o
0 1 8 313.67 317.96 12.80 o
1 1 8 1087.77 999.13 35.80 o
2 1 8 814.47 776.53 26.11 o
3 1 8 3847.51 3849.07 87.30 o
4 1 8 2164.65 2271.74 64.23 o
5 1 8 88.12 82.52 20.96 o
6 1 8 3994.44 4060.88 97.50 o
7 1 8 2581.88 2733.41 200.47 o
-7 2 8 288.42 230.54 16.53 o
-6 2 8 3293.35 3348.08 69.77 o
-5 2 8 1009.81 1015.79 29.98 o
-4 2 8 1854.21 1911.17 51.58 o
-3 2 8 253.45 259.75 11.89 o
-2 2 8 6316.15 6679.08 99.23 o
-1 2 8 300.15 289.84 14.45 o
0 2 8 5621.00 5419.36 159.81 o
1 2 8 302.48 275.36 18.83 o
2 2 8 6002.36 6097.39 97.38 o
3 2 8 300.79 312.13 27.99 o
4 2 8 1709.26 1661.03 54.97 o
5 2 8 1053.02 1009.47 42.95 o
6 2 8 3236.38 3225.33 86.13 o
7 2 8 350.12 335.53 25.71 o
-7 3 8 802.18 765.13 31.81 o
-6 3 8 530.97 614.30 27.48 o
-5 3 8 1378.94 1457.50 44.31 o
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-3 3 8 1091.80 1107.24 31.82 o
-2 3 8 401.21 394.39 21.39 o
-1 3 8 1890.50 2001.54 52.46 o
0 3 8 6.71 5.99 4.88 o
1 3 8 2016.44 2033.15 55.95 o
2 3 8 438.79 401.98 25.00 o
3 3 8 999.12 961.16 40.53 o
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6 3 8 545.73 576.09 45.46 o
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-6 4 8 866.73 961.22 44.02 o
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1 4 8 540.29 616.30 47.39 o
2 4 8 2298.51 2295.15 115.30 o
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5 4 8 2640.59 2677.06 78.99 o
6 4 8 851.62 854.32 42.77 o
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0 5 8 3088.27 2936.47 116.57 o
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6 6 8 421.03 371.59 29.90 o
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-2 8 8 459.36 448.10 32.42 o
-1 8 8 799.48 813.11 61.90 o
0 8 8 356.43 405.73 47.21 o
1 8 8 723.71 721.27 58.74 o
2 8 8 447.58 410.89 29.89 o
3 8 8 813.18 773.29 42.69 o
4 8 8 1041.61 1105.30 52.93 o
5 8 8 646.82 674.62 41.83 o
6 8 8 268.00 239.04 20.63 o
7 8 8 10.69 9.65 6.82 o
1 0 9 895.20 978.89 30.47 o
2 0 9 405.50 426.17 18.63 o
3 0 9 3540.49 3656.08 76.24 o
4 0 9 142.27 118.72 13.87 o
5 0 9 4453.94 4433.89 137.48 o
6 0 9 226.56 271.24 36.76 o
7 0 9 73.46 40.91 9.76 o
8 0 9 556.62 542.84 33.96 o
-8 1 9 1766.96 1675.18 94.86 o
-7 1 9 465.53 433.93 43.67 o
-6 1 9 395.79 359.82 24.40 o
-5 1 9 1098.54 1173.29 37.96 o
-4 1 9 3249.25 3469.98 58.72 o
-3 1 9 457.62 495.02 18.36 o
-2 1 9 258.03 250.21 12.89 o
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0 1 9 1545.34 1459.04 36.69 o
1 1 9 3418.54 3348.31 64.80 o
2 1 9 251.17 265.94 19.86 o
3 1 9 424.52 496.09 27.88 o
4 1 9 3310.49 3415.87 139.66 o
5 1 9 919.63 900.77 40.89 o
6 1 9 351.40 356.80 25.98 o
7 1 9 473.11 456.11 30.49 o
8 1 9 1790.92 1728.38 64.98 o
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1 0 12 3688.28 4070.31 124.52 o
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1 1 12 1919.31 1967.59 81.74 o
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1 2 12 486.04 466.38 26.49 o
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3 2 12 159.93 165.32 15.64 o
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1 3 12 654.52 704.43 41.12 o
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3 3 12 781.76 796.01 52.07 o
4 3 12 994.00 985.23 50.47 o
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1 4 12 74.19 102.88 25.02 o
2 4 12 1789.66 1976.99 108.94 o
3 4 12 281.66 225.10 35.33 o
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0 5 12 0.85 0.00 9.21 o
1 5 12 66.36 16.76 11.21 o
2 5 12 180.18 167.42 32.83 o
3 5 12 222.16 154.06 31.03 o
1 0 13 458.88 379.85 30.75 o
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3 0 13 1279.11 1434.03 62.70 o
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1 1 13 346.64 312.52 22.39 o
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3 1 13 103.79 84.38 15.29 o
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1 2 13 1093.21 1209.07 45.81 o
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0 3 13 282.26 311.40 41.38 o
1 3 13 240.32 179.91 32.31 o