#------------------------------------------------------------------------------
#$Date: 2024-02-23 05:05:58 +0200 (Fri, 23 Feb 2024) $
#$Revision: 289936 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312394.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_2312394
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.8791
_cell_length_b                   22.0490
_cell_length_c                   28.2560
_exptl_crystal_F_000             1652.60
_reflns_d_resolution_high        0.7480
_cod_data_source_file            vp3034Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' AHO150019 in C222(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            310.81
_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'
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 2101.66 1696.76 149.04 o
4 0 0 19145.45 18669.92 659.12 o
1 1 0 2058.79 1871.20 53.42 o
3 1 0 10848.81 11796.67 317.82 o
2 2 0 830.75 733.52 29.77 o
4 2 0 6591.14 6414.89 207.35 o
1 3 0 33644.28 33586.30 1150.01 o
3 3 0 6225.28 5819.29 126.06 o
5 3 0 1753.13 1930.08 147.98 o
0 4 0 2774.42 2890.56 108.74 o
2 4 0 28797.26 26656.82 581.77 o
4 4 0 69.29 63.21 55.66 o
1 5 0 3676.35 4464.52 122.06 o
3 5 0 7681.14 7462.24 157.40 o
5 5 0 3453.72 4248.60 436.12 o
0 6 0 13157.53 12614.56 440.14 o
2 6 0 41035.50 41684.46 826.46 o
4 6 0 1208.17 1277.73 125.08 o
1 7 0 39311.80 41205.37 894.16 o
3 7 0 279.30 340.41 26.36 o
5 7 0 4451.12 4782.23 232.93 o
0 8 0 1085.45 1007.32 69.75 o
2 8 0 332.28 459.63 75.46 o
4 8 0 7647.74 8001.69 318.53 o
1 9 0 40500.13 41870.16 831.21 o
3 9 0 44.68 9.44 20.46 o
5 9 0 3017.49 3293.32 201.73 o
0 10 0 43863.39 44888.09 1260.70 o
2 10 0 6.63 8.06 20.02 o
4 10 0 7476.55 7928.08 264.43 o
6 10 0 24.14 -6.97 164.81 o
1 11 0 18.80 -2.46 25.18 o
3 11 0 547.21 660.62 43.16 o
5 11 0 706.81 613.01 179.89 o
0 12 0 168.67 93.62 37.81 o
2 12 0 1603.74 1582.57 55.35 o
4 12 0 2772.88 2583.92 149.53 o
1 13 0 369.15 273.23 31.21 o
3 13 0 464.71 446.77 81.14 o
5 13 0 0.14 82.68 118.98 o
0 14 0 1909.05 2193.53 95.80 o
2 14 0 1316.34 1294.11 59.42 o
4 14 0 147.55 217.04 95.02 o
1 15 0 331.13 381.12 35.82 o
3 15 0 260.08 223.29 42.72 o
5 15 0 223.04 216.12 127.80 o
0 16 0 747.95 1157.67 80.03 o
2 16 0 199.56 233.23 35.95 o
4 16 0 146.27 246.17 116.84 o
1 17 0 496.02 487.59 40.74 o
3 17 0 1718.93 1648.82 87.99 o
5 17 0 143.52 74.12 177.21 o
0 18 0 1297.16 1307.10 93.26 o
2 18 0 7525.79 7338.82 294.29 o
4 18 0 967.95 737.90 139.42 o
1 19 0 539.37 600.00 47.12 o
3 19 0 300.08 189.65 51.62 o
0 20 0 1409.93 1498.48 103.26 o
2 20 0 9211.00 9175.85 230.96 o
4 20 0 9.06 -62.43 133.79 o
1 21 0 1372.42 1359.37 87.63 o
3 21 0 2538.82 2733.28 138.72 o
0 22 0 1080.12 1159.26 94.50 o
2 22 0 224.30 333.31 58.95 o
4 22 0 4462.92 4224.86 439.91 o
1 23 0 1184.55 1296.00 102.61 o
3 23 0 889.26 897.28 153.92 o
0 24 0 2078.87 2193.33 178.76 o
2 24 0 843.67 756.88 110.74 o
1 25 0 93.95 165.78 63.72 o
3 25 0 1002.28 794.08 104.14 o
0 26 0 403.04 400.92 80.79 o
2 26 0 5514.43 5520.38 167.15 o
1 27 0 5956.47 6083.88 234.20 o
0 28 0 51.30 442.64 277.20 o
2 28 0 4632.23 4055.81 291.21 o
1 29 0 2495.86 2513.20 136.32 o
2 0 1 0.20 35.82 25.45 o
4 0 1 2957.99 2797.40 99.27 o
-3 1 1 3374.19 3384.28 93.12 o
-1 1 1 1171.85 1333.22 34.51 o
1 1 1 1243.27 1433.15 40.03 o
3 1 1 3290.74 3413.63 109.11 o
-4 2 1 21.10 14.54 52.62 o
-2 2 1 4163.62 4054.72 100.28 o
0 2 1 2421.30 2116.09 49.13 o
2 2 1 4295.21 4260.18 113.44 o
4 2 1 20.61 25.93 51.78 o
-5 3 1 2545.69 2824.22 163.01 o
-3 3 1 1245.82 1186.97 47.28 o
-1 3 1 15649.02 16328.26 347.02 o
1 3 1 15012.57 15336.46 363.61 o
3 3 1 1394.40 1320.90 41.76 o
5 3 1 2499.90 2594.14 225.90 o
-4 4 1 271.69 267.90 78.23 o
-2 4 1 6409.70 7258.93 188.28 o
0 4 1 3002.24 3173.14 69.66 o
2 4 1 6151.80 7086.59 263.83 o
4 4 1 240.86 320.59 60.99 o
-5 5 1 2668.13 2636.06 172.56 o
-3 5 1 2842.85 2733.13 69.00 o
-1 5 1 6006.91 6347.36 166.45 o
1 5 1 5467.82 5819.79 128.92 o
3 5 1 2893.46 2632.26 69.50 o
5 5 1 2559.26 2803.26 174.65 o
-4 6 1 7520.28 7833.25 455.93 o
-2 6 1 14989.49 15412.76 312.63 o
0 6 1 39633.13 43542.91 2995.63 o
2 6 1 15261.61 15599.89 342.28 o
4 6 1 7678.70 8630.11 384.41 o
-5 7 1 542.08 622.38 161.68 o
-3 7 1 10240.89 10660.62 341.75 o
-1 7 1 14642.88 15523.05 302.24 o
1 7 1 13753.20 14466.54 302.09 o
3 7 1 10093.01 10523.31 259.87 o
5 7 1 565.79 661.70 108.28 o
-4 8 1 7028.82 7224.55 425.52 o
-2 8 1 4977.15 5147.62 104.53 o
0 8 1 46336.66 46779.05 1310.62 o
2 8 1 4916.89 5155.55 105.26 o
4 8 1 7191.89 7497.54 244.77 o
-5 9 1 3350.90 3666.73 210.11 o
-3 9 1 8469.08 8488.07 181.45 o
-1 9 1 10422.01 9980.45 214.20 o
1 9 1 11099.17 10864.80 234.62 o
3 9 1 8565.62 9116.91 237.65 o
5 9 1 3358.75 3860.01 211.01 o
-6 10 1 793.04 910.60 181.07 o
-4 10 1 1881.99 1997.71 159.02 o
-2 10 1 11756.66 12008.93 228.75 o
0 10 1 12384.46 12064.79 270.84 o
2 10 1 11674.32 12044.22 229.12 o
4 10 1 1914.40 2046.96 129.04 o
6 10 1 799.37 736.73 166.98 o
-5 11 1 2835.33 3390.69 206.67 o
-3 11 1 3756.37 3765.70 104.64 o
-1 11 1 6772.44 6087.92 136.97 o
1 11 1 7129.14 6490.36 149.64 o
3 11 1 3491.47 3504.23 93.37 o
5 11 1 2943.90 3491.79 212.50 o
-4 12 1 931.84 1005.26 120.38 o
-2 12 1 21267.80 20879.72 427.31 o
0 12 1 5665.44 5649.29 137.48 o
2 12 1 21607.59 21423.60 427.87 o
4 12 1 867.48 918.46 96.37 o
-5 13 1 2865.62 3155.43 410.59 o
-3 13 1 2614.82 2747.43 91.89 o
-1 13 1 8572.85 8678.98 189.83 o
1 13 1 9147.06 9158.46 207.21 o
3 13 1 2830.65 3037.75 94.65 o
5 13 1 2701.56 2959.19 200.06 o
-4 14 1 3035.92 3302.72 173.39 o
-2 14 1 9546.39 9175.27 243.45 o
0 14 1 8768.98 9139.40 195.85 o
2 14 1 9166.45 8879.44 211.20 o
4 14 1 3203.25 3333.65 170.41 o
-5 15 1 1858.62 1900.05 182.48 o
-3 15 1 2389.56 2591.87 98.73 o
-1 15 1 16562.97 16024.42 328.33 o
1 15 1 16431.51 15856.32 358.42 o
3 15 1 2556.37 2655.65 100.26 o
5 15 1 1765.23 1885.52 245.02 o
-4 16 1 8570.79 9506.82 321.39 o
-2 16 1 2763.97 2628.71 82.24 o
0 16 1 39527.80 39844.07 797.38 o
2 16 1 2953.28 2887.38 89.74 o
4 16 1 8638.69 9719.70 585.34 o
-5 17 1 540.97 335.17 171.67 o
-3 17 1 229.09 253.51 46.83 o
-1 17 1 4340.05 4465.41 110.32 o
1 17 1 3811.94 4012.73 110.28 o
3 17 1 357.75 274.19 49.94 o
5 17 1 645.35 559.52 184.45 o
-4 18 1 3863.56 4236.46 416.66 o
-2 18 1 3839.99 3609.25 111.45 o
0 18 1 7928.87 7928.21 179.42 o
2 18 1 3471.09 3243.32 119.76 o
4 18 1 3748.14 4030.28 316.64 o
-3 19 1 1309.35 1236.83 76.77 o
-1 19 1 9645.88 9100.29 205.96 o
1 19 1 9909.04 9436.45 206.13 o
3 19 1 1306.96 1314.96 86.37 o
-4 20 1 729.97 625.65 138.01 o
-2 20 1 7672.99 7597.30 191.17 o
0 20 1 646.41 604.43 66.31 o
2 20 1 7485.10 7196.64 191.40 o
4 20 1 780.79 859.67 144.97 o
-3 21 1 3096.99 3079.55 129.55 o
-1 21 1 4122.16 3956.52 113.08 o
1 21 1 4189.78 3958.14 110.59 o
3 21 1 2943.99 3002.83 161.57 o
-4 22 1 412.83 649.51 152.72 o
-2 22 1 4725.58 4809.74 149.13 o
0 22 1 2332.77 2433.55 91.97 o
2 22 1 4820.72 4785.27 147.98 o
4 22 1 464.72 518.68 397.88 o
-3 23 1 734.60 496.69 76.89 o
-1 23 1 662.84 702.41 62.53 o
1 23 1 701.98 832.97 61.73 o
3 23 1 866.03 704.34 81.40 o
-2 24 1 618.59 543.51 65.48 o
0 24 1 1618.46 1735.78 83.80 o
2 24 1 525.92 583.84 68.95 o
-3 25 1 104.41 85.02 64.67 o
-1 25 1 685.06 820.78 73.89 o
1 25 1 713.37 809.63 70.64 o
3 25 1 119.87 191.81 64.49 o
-2 26 1 2851.06 2723.14 188.79 o
0 26 1 3780.83 3598.35 118.02 o
2 26 1 2836.55 2961.53 150.26 o
-1 27 1 525.72 535.85 94.14 o
1 27 1 502.52 497.45 71.27 o
-2 28 1 66.15 136.07 181.43 o
0 28 1 489.18 442.30 69.95 o
2 28 1 64.09 112.73 189.49 o
-1 29 1 585.75 494.65 91.43 o
1 29 1 593.72 397.12 83.00 o
2 0 2 16385.15 14586.90 272.66 o
4 0 2 20647.25 22432.86 789.70 o
-5 1 2 9708.40 8557.83 493.15 o
-3 1 2 5845.14 6238.61 194.75 o
3 1 2 6672.68 6556.20 244.47 o
-4 2 2 2038.35 1953.56 165.89 o
-2 2 2 10425.94 10300.79 203.87 o
0 2 2 23907.41 22807.97 1104.67 o
2 2 2 9666.48 9581.02 204.73 o
4 2 2 1998.44 1975.09 82.64 o
-5 3 2 8690.02 8909.40 518.04 o
-3 3 2 8947.16 8652.11 228.72 o
-1 3 2 20171.82 21223.15 817.08 o
1 3 2 18809.65 21704.60 1303.55 o
3 3 2 9131.14 8928.22 289.74 o
5 3 2 9235.72 9787.14 506.52 o
-4 4 2 1452.06 1403.11 171.77 o
-2 4 2 34626.06 33882.15 953.22 o
0 4 2 20918.59 21220.57 553.56 o
2 4 2 35116.76 33990.27 739.18 o
4 4 2 1574.79 1536.81 112.50 o
-5 5 2 434.03 499.99 101.42 o
-3 5 2 2937.34 2645.28 75.10 o
-1 5 2 25798.29 25667.08 663.54 o
1 5 2 24954.78 25973.67 694.30 o
3 5 2 2881.18 2633.10 120.84 o
5 5 2 483.30 880.23 107.87 o
-4 6 2 5951.56 6304.87 245.73 o
-2 6 2 12664.21 12670.58 286.47 o
0 6 2 44052.44 42608.82 1462.98 o
2 6 2 12404.31 12523.83 348.95 o
4 6 2 5502.54 5658.94 238.67 o
-5 7 2 1713.79 1931.27 157.11 o
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1 7 2 5432.27 5646.52 159.71 o
3 7 2 10679.22 10783.33 237.63 o
5 7 2 1641.64 1878.53 164.68 o
-4 8 2 7993.80 8160.76 313.89 o
-2 8 2 1458.96 1451.26 47.88 o
0 8 2 56409.69 57166.19 1384.30 o
2 8 2 1528.37 1511.71 45.93 o
4 8 2 7493.23 7609.12 255.59 o
6 8 2 696.43 343.65 153.09 o
-5 9 2 589.68 633.56 116.37 o
-3 9 2 3568.06 3410.40 110.02 o
-1 9 2 5706.97 5164.00 112.88 o
1 9 2 5711.59 5010.59 123.51 o
3 9 2 3604.08 3642.92 105.09 o
5 9 2 665.93 565.25 215.40 o
-6 10 2 105.84 27.07 145.90 o
-4 10 2 6766.78 7827.64 314.99 o
-2 10 2 628.48 691.44 32.76 o
0 10 2 15662.22 16111.55 357.53 o
2 10 2 527.47 593.92 33.36 o
4 10 2 6756.23 7557.95 257.64 o
6 10 2 126.98 -36.74 154.21 o
-5 11 2 1234.61 1421.24 146.80 o
-3 11 2 962.50 925.89 52.51 o
-1 11 2 2753.65 3186.72 89.57 o
1 11 2 2969.38 3169.80 176.90 o
3 11 2 948.00 954.96 42.96 o
5 11 2 1317.70 1589.06 158.13 o
-4 12 2 53.96 81.59 166.40 o
-2 12 2 5348.19 5213.86 159.37 o
0 12 2 330.64 396.31 57.37 o
2 12 2 5218.49 5006.03 135.49 o
4 12 2 71.36 139.87 82.13 o
-5 13 2 1521.71 1712.36 157.94 o
-3 13 2 183.37 254.33 37.79 o
-1 13 2 6175.59 6048.33 124.40 o
1 13 2 6134.21 5778.29 145.57 o
3 13 2 190.35 268.05 37.41 o
5 13 2 1521.82 1848.54 245.57 o
-4 14 2 1492.50 1668.37 155.45 o
-2 14 2 1715.32 1681.84 57.25 o
0 14 2 7398.03 7397.86 165.84 o
2 14 2 1676.40 1598.30 63.79 o
4 14 2 1487.67 1524.56 156.19 o
-5 15 2 804.86 863.75 141.38 o
-3 15 2 2242.22 2142.92 93.10 o
-1 15 2 815.49 911.79 99.65 o
1 15 2 856.03 912.13 58.39 o
3 15 2 2225.00 1975.71 128.42 o
5 15 2 821.63 597.02 176.93 o
-4 16 2 288.59 382.63 116.83 o
-2 16 2 2298.59 2143.15 104.79 o
0 16 2 259.83 211.22 34.00 o
2 16 2 2257.31 2260.61 105.22 o
4 16 2 320.79 381.06 120.86 o
-5 17 2 214.89 404.53 140.18 o
-3 17 2 3221.15 3225.05 101.36 o
-1 17 2 2353.47 2256.70 74.81 o
1 17 2 2298.87 2183.99 78.74 o
3 17 2 3172.09 3160.00 115.45 o
5 17 2 223.18 146.96 177.23 o
-4 18 2 822.57 532.05 162.67 o
-2 18 2 3375.86 3487.20 113.51 o
0 18 2 424.25 420.51 41.85 o
2 18 2 3300.64 3420.30 122.34 o
4 18 2 863.45 981.46 212.38 o
-3 19 2 516.06 579.37 56.03 o
-1 19 2 4178.37 3925.44 105.35 o
1 19 2 3909.04 3700.96 104.67 o
3 19 2 597.34 744.84 98.23 o
-4 20 2 233.00 346.28 184.71 o
-2 20 2 2329.11 2416.47 98.81 o
0 20 2 292.49 298.53 52.58 o
2 20 2 2242.83 2250.68 104.61 o
4 20 2 281.24 228.47 149.28 o
-3 21 2 2068.75 2086.33 103.11 o
-1 21 2 2450.40 2411.47 98.64 o
1 21 2 2490.29 2428.89 108.25 o
3 21 2 2252.13 2390.40 107.97 o
-4 22 2 1360.08 851.87 198.68 o
-2 22 2 1612.25 1777.10 124.99 o
0 22 2 3546.93 3264.25 141.92 o
2 22 2 1537.51 1660.12 89.01 o
4 22 2 1420.32 830.84 144.52 o
-3 23 2 3128.52 3070.35 120.76 o
-1 23 2 1834.79 1984.50 93.19 o
1 23 2 1638.54 1750.17 97.01 o
3 23 2 3121.63 3026.81 125.38 o
-2 24 2 1010.91 1185.07 96.76 o
0 24 2 2180.23 2354.22 97.04 o
2 24 2 1144.52 1281.32 84.99 o
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1 25 2 2339.15 2338.11 107.36 o
3 25 2 1973.42 1879.79 114.05 o
-2 26 2 2402.38 2624.81 141.76 o
0 26 2 2521.88 2828.71 121.64 o
2 26 2 2247.94 2364.36 181.19 o
-1 27 2 1441.59 1392.69 128.31 o
1 27 2 1620.17 1587.52 134.90 o
0 28 2 1685.76 1701.47 96.48 o
2 28 2 3403.25 2926.42 354.33 o
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1 29 2 1904.76 1906.68 165.00 o
2 0 3 399.34 360.28 24.37 o
4 0 3 136.91 273.91 72.20 o
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1 1 3 24473.43 23749.93 1076.01 o
3 1 3 2746.57 2610.14 71.23 o
-4 2 3 1142.78 1192.89 132.03 o
-2 2 3 9333.54 9481.45 277.53 o
0 2 3 33.86 22.20 12.95 o
2 2 3 9524.38 9643.92 214.99 o
4 2 3 1173.41 1301.75 80.14 o
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-3 3 3 3496.02 3707.90 185.75 o
3 3 3 3378.54 3439.48 96.80 o
5 3 3 313.20 284.90 112.46 o
-4 4 3 1155.84 1030.06 105.20 o
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0 4 3 3339.92 3660.41 87.64 o
2 4 3 1017.49 1045.37 53.40 o
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-5 5 3 1445.76 1636.88 143.94 o
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5 9 3 2987.12 3017.22 191.84 o
-6 10 3 1569.51 1527.90 236.34 o
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0 10 3 48799.40 49583.77 1204.32 o
2 10 3 8012.86 7742.58 171.84 o
4 10 3 1699.05 1877.90 126.34 o
6 10 3 1580.43 1808.02 234.58 o
-5 11 3 1461.24 1748.83 235.43 o
-3 11 3 5647.49 5767.17 149.28 o
-1 11 3 23060.71 23256.64 434.32 o
1 11 3 23617.76 23449.07 513.95 o
3 11 3 6007.33 6092.47 126.13 o
-4 12 3 1973.59 2061.61 168.48 o
-2 12 3 14504.94 14496.34 294.87 o
0 12 3 1517.07 1430.42 57.79 o
2 12 3 14201.80 14358.00 295.97 o
4 12 3 1882.57 1923.38 358.47 o
-5 13 3 1151.42 1039.92 238.69 o
-3 13 3 8129.81 7978.03 180.43 o
-1 13 3 14737.61 14435.88 268.03 o
1 13 3 13836.58 13422.67 315.46 o
3 13 3 8534.87 8289.99 198.95 o
5 13 3 993.51 1550.53 202.84 o
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-3 15 3 18328.50 17780.31 371.21 o
-1 15 3 8831.63 8423.29 183.28 o
1 15 3 8574.77 8365.79 199.41 o
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