#------------------------------------------------------------------------------
#$Date: 2021-09-11 04:56:19 +0300 (Sat, 11 Sep 2021) $
#$Revision: 269097 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022447.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_2022447
_cell_angle_alpha                90.000
_cell_angle_beta                 113.429
_cell_angle_gamma                90.000
_cell_length_a                   7.8131
_cell_length_b                   30.6774
_cell_length_c                   9.0853
_exptl_crystal_F_000             1800.00
_reflns_d_resolution_high        0.8011
_cod_data_source_file            vp302110sup11.hkl
_cod_data_source_block           10
_shelx_title
' mo_D8_4205_10Mar20_AJP1_0m_a.res in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            857.70
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0 0 271.34 366.39 87.41 o
2 0 0 94435.93 92109.49 3094.11 o
3 0 0 5839.97 6276.52 264.52 o
4 0 0 36418.96 36855.97 902.35 o
5 0 0 39607.08 39906.73 1020.68 o
6 0 0 669.17 592.99 137.40 o
7 0 0 23661.24 24110.20 1153.87 o
8 0 0 42373.61 41121.41 1262.19 o
1 1 0 471.05 430.32 33.49 o
2 1 0 293094.10 282838.76 3339.72 o
3 1 0 368.95 463.39 52.94 o
4 1 0 5490.23 5306.36 193.79 o
5 1 0 1844.93 1784.53 123.08 o
6 1 0 2094.79 1945.06 145.28 o
7 1 0 289.33 272.54 91.38 o
8 1 0 491.26 579.59 113.51 o
1 2 0 112.69 129.30 19.18 o
2 2 0 11486.79 11408.13 263.64 o
3 2 0 3193.15 3133.79 149.28 o
4 2 0 907.11 1253.26 93.68 o
5 2 0 38748.79 39102.10 711.16 o
6 2 0 1138.53 1216.46 118.31 o
7 2 0 6763.52 6715.22 400.44 o
8 2 0 30247.70 29493.78 738.53 o
1 3 0 13326.07 13895.24 185.65 o
2 3 0 11852.82 11947.09 273.06 o
3 3 0 2082.99 1901.85 121.19 o
4 3 0 53058.34 53474.97 838.94 o
5 3 0 28452.27 29286.47 584.97 o
6 3 0 23771.12 23205.06 542.61 o
7 3 0 13033.59 13688.30 588.19 o
8 3 0 6.82 75.05 69.12 o
0 4 0 74660.49 74469.13 1260.95 o
1 4 0 8580.10 8892.15 120.59 o
2 4 0 179597.39 178135.37 2485.23 o
3 4 0 3.68 25.59 24.16 o
4 4 0 28254.41 29040.02 618.48 o
5 4 0 11687.24 12041.85 338.41 o
6 4 0 187933.38 186496.80 2506.34 o
7 4 0 7240.92 7206.25 412.34 o
8 4 0 2072.49 2351.54 325.02 o
1 5 0 12663.15 13276.30 136.68 o
2 5 0 47178.99 47356.75 1028.45 o
3 5 0 56.06 64.88 24.10 o
4 5 0 333483.13 333792.94 4052.04 o
5 5 0 785.09 715.30 86.23 o
6 5 0 2136.36 2502.95 163.83 o
7 5 0 33192.81 33459.58 1006.06 o
8 5 0 69897.55 68128.05 1353.20 o
0 6 0 1271.57 1337.79 76.53 o
1 6 0 7248.80 7501.98 92.96 o
2 6 0 224702.83 226252.23 2408.32 o
3 6 0 25.69 27.69 16.01 o
4 6 0 52983.91 53318.23 751.34 o
5 6 0 91.50 95.42 59.92 o
6 6 0 52100.57 50413.64 811.89 o
7 6 0 780.07 687.82 111.15 o
8 6 0 109.65 315.15 72.09 o
1 7 0 6127.04 6213.33 93.75 o
2 7 0 49642.20 49526.38 492.36 o
3 7 0 3.77 46.36 26.72 o
4 7 0 51256.83 51425.15 730.78 o
5 7 0 821.19 709.30 77.30 o
6 7 0 2478.39 2600.44 149.79 o
7 7 0 14867.88 14783.73 662.15 o
8 7 0 3517.79 3342.13 290.76 o
0 8 0 59447.42 64041.61 4338.89 o
1 8 0 18375.99 18465.97 206.88 o
2 8 0 42.92 102.66 21.66 o
3 8 0 16657.93 17434.09 280.52 o
4 8 0 37916.43 38784.32 538.24 o
5 8 0 52.17 48.71 29.76 o
6 8 0 56450.92 57368.34 888.17 o
7 8 0 2120.40 2375.56 177.81 o
8 8 0 17936.75 17877.98 477.56 o
1 9 0 5273.41 5468.47 99.92 o
2 9 0 428814.77 420604.61 10880.26 o
3 9 0 69673.89 70766.44 744.87 o
4 9 0 76343.90 77271.60 912.45 o
5 9 0 11695.84 11678.71 269.96 o
6 9 0 10991.24 11113.49 284.58 o
7 9 0 516.26 343.43 78.25 o
8 9 0 1943.24 1721.00 146.45 o
1 10 0 2370.76 2454.42 64.73 o
2 10 0 10185.05 10540.34 153.94 o
3 10 0 3933.51 4215.70 112.81 o
4 10 0 18181.68 18800.43 307.82 o
5 10 0 2681.11 2756.01 125.21 o
6 10 0 7.40 11.39 31.19 o
7 10 0 261.78 197.07 63.24 o
8 10 0 27824.42 26820.22 564.31 o
1 11 0 41929.52 42129.64 700.45 o
2 11 0 35435.94 36543.13 370.40 o
3 11 0 73682.13 74731.91 782.49 o
4 11 0 47888.36 48751.78 593.34 o
5 11 0 10687.00 10692.58 238.88 o
6 11 0 11026.65 11356.05 270.60 o
7 11 0 5811.59 5655.88 235.83 o
8 11 0 501.33 512.82 82.92 o
0 12 0 144370.80 145938.03 2541.16 o
1 12 0 608.44 738.13 38.60 o
2 12 0 1280.90 1298.19 49.80 o
3 12 0 5328.30 5258.14 124.50 o
4 12 0 1119.39 1127.42 71.63 o
5 12 0 10759.61 11158.02 253.65 o
6 12 0 9895.27 10296.03 262.02 o
7 12 0 2384.43 2497.94 153.37 o
8 12 0 8720.46 8908.03 277.74 o
1 13 0 211.34 251.97 38.35 o
2 13 0 175033.67 172187.53 1414.94 o
3 13 0 4679.27 4629.50 117.25 o
4 13 0 55403.79 55910.39 661.46 o
5 13 0 20875.00 21666.77 366.05 o
6 13 0 9.49 160.35 39.57 o
7 13 0 671.69 635.80 79.20 o
8 13 0 1574.79 1412.15 131.30 o
0 14 0 33708.05 33500.48 746.63 o
1 14 0 9469.55 9988.96 183.70 o
2 14 0 8860.50 8738.79 136.26 o
3 14 0 13319.81 13627.43 220.34 o
4 14 0 44155.46 44800.77 561.40 o
5 14 0 1887.51 2156.16 107.68 o
6 14 0 102602.54 104249.86 1176.30 o
7 14 0 7756.70 7564.54 256.66 o
8 14 0 13531.04 13448.92 344.69 o
1 15 0 1040.67 1016.05 50.00 o
2 15 0 14192.86 14453.90 205.34 o
3 15 0 4598.47 4648.36 119.35 o
4 15 0 64500.39 64925.15 744.52 o
5 15 0 7472.58 7801.40 202.23 o
6 15 0 4679.29 4918.74 175.62 o
7 15 0 11467.43 11365.95 323.46 o
8 15 0 1529.23 1609.76 134.23 o
0 16 0 55562.84 56877.70 1164.45 o
1 16 0 21.53 80.26 17.47 o
2 16 0 44307.80 43898.37 486.04 o
3 16 0 8558.47 8657.87 169.76 o
4 16 0 40539.16 41375.85 532.66 o
5 16 0 10194.06 10124.96 234.43 o
6 16 0 6494.76 6255.30 200.38 o
7 16 0 21.37 51.07 47.84 o
8 16 0 5132.15 5109.42 213.80 o
1 17 0 85610.96 83413.76 1707.52 o
2 17 0 1.20 67.41 17.74 o
3 17 0 5525.40 5767.74 128.89 o
4 17 0 43382.21 44487.75 602.58 o
5 17 0 560.98 623.38 64.29 o
6 17 0 3383.51 3770.21 156.89 o
7 17 0 1404.30 1297.02 118.54 o
8 17 0 34454.17 33799.24 642.73 o
0 18 0 72769.73 72920.07 1239.72 o
1 18 0 40018.72 39457.60 670.85 o
2 18 0 57292.24 55821.72 815.18 o
3 18 0 2836.18 2835.67 90.37 o
4 18 0 11672.14 12127.32 241.49 o
5 18 0 15325.11 15677.90 327.16 o
6 18 0 58948.96 59179.18 836.08 o
7 18 0 337.00 407.97 74.32 o
1 19 0 37.65 130.73 22.62 o
2 19 0 16716.88 16869.82 246.78 o
3 19 0 39071.05 39570.40 443.58 o
4 19 0 21603.10 21453.71 343.19 o
5 19 0 616.95 642.04 73.82 o
6 19 0 8567.49 8989.82 250.52 o
7 19 0 3222.27 3360.86 181.70 o
0 20 0 3505.78 3824.78 199.68 o
1 20 0 17223.70 17598.39 304.85 o
2 20 0 38579.36 37953.06 629.06 o
3 20 0 13167.94 13122.34 244.14 o
4 20 0 504.30 558.08 55.02 o
5 20 0 18252.57 18364.29 389.12 o
6 20 0 1138.17 1348.45 101.04 o
7 20 0 23304.40 23279.86 487.50 o
1 21 0 42516.32 42366.33 655.35 o
2 21 0 10788.82 10499.41 222.32 o
3 21 0 13.77 -9.40 20.67 o
4 21 0 12951.33 12932.67 256.30 o
5 21 0 403.51 516.69 67.97 o
6 21 0 72.54 143.68 39.91 o
7 21 0 17100.65 17392.25 409.40 o
0 22 0 263659.67 259905.33 3796.65 o
1 22 0 3232.66 3271.76 149.11 o
2 22 0 7891.29 7916.40 218.15 o
3 22 0 10763.03 10610.06 217.30 o
4 22 0 6924.18 6971.08 253.84 o
5 22 0 34.21 69.43 41.25 o
6 22 0 2020.83 2024.77 124.94 o
7 22 0 13982.09 13829.20 361.33 o
1 23 0 7870.97 8217.38 243.55 o
2 23 0 65476.99 64350.30 1073.81 o
3 23 0 17111.73 16700.15 286.93 o
4 23 0 607.42 633.01 65.29 o
5 23 0 4281.65 4147.92 159.91 o
6 23 0 559.55 729.92 112.82 o
7 23 0 98.78 94.09 67.02 o
0 24 0 2599.54 2674.72 187.23 o
1 24 0 6894.91 7207.09 233.35 o
2 24 0 283.83 390.62 72.13 o
3 24 0 6112.21 6303.46 192.14 o
4 24 0 20.70 2.12 41.05 o
5 24 0 39570.13 39332.12 648.90 o
6 24 0 0.17 -46.15 46.15 o
1 25 0 1258.77 1253.86 105.07 o
2 25 0 13728.51 13847.61 260.48 o
3 25 0 13788.70 14248.72 330.12 o
4 25 0 5.03 40.98 37.45 o
5 25 0 47657.29 47495.75 700.76 o
6 25 0 1262.52 928.54 99.60 o
0 26 0 5010.67 5064.34 268.20 o
1 26 0 1019.67 1308.40 107.11 o
2 26 0 901.06 885.11 65.86 o
3 26 0 43078.67 42656.28 678.08 o
4 26 0 4194.74 4270.62 168.65 o
5 26 0 19409.87 19323.36 423.50 o
6 26 0 16908.52 16923.31 376.01 o
1 27 0 25623.14 26260.61 519.60 o
2 27 0 1595.81 1785.58 88.97 o
3 27 0 1.18 72.23 34.66 o
4 27 0 34218.98 34115.24 571.35 o
5 27 0 2555.18 2634.04 163.34 o
6 27 0 5473.83 5776.71 253.84 o
0 28 0 2214.17 2248.71 189.54 o
1 28 0 5682.66 6060.93 230.71 o
2 28 0 19608.79 19720.15 413.92 o
3 28 0 2035.56 2118.71 136.04 o
4 28 0 12193.02 12372.76 368.03 o
5 28 0 1487.72 1413.62 117.86 o
6 28 0 2187.80 1985.60 326.03 o
1 29 0 38043.90 38019.08 747.07 o
2 29 0 25137.95 26086.72 1077.38 o
3 29 0 304.02 263.78 69.43 o
4 29 0 838.02 1023.43 107.98 o
5 29 0 2247.55 1936.55 155.89 o
0 30 0 13454.14 13470.13 626.70 o
1 30 0 40763.39 41484.84 889.53 o
2 30 0 9025.56 9780.18 373.33 o
3 30 0 24232.20 24141.44 469.89 o
4 30 0 2080.25 1992.92 231.15 o
5 30 0 3487.09 3392.24 207.25 o
1 31 0 10257.62 9831.63 386.77 o
2 31 0 32095.98 32426.82 732.90 o
3 31 0 29282.25 29325.58 494.34 o
4 31 0 114.49 57.03 64.93 o
5 31 0 8794.73 8771.25 362.31 o
0 32 0 27243.02 27791.78 768.15 o
1 32 0 5999.22 6459.91 249.84 o
2 32 0 179.57 185.46 64.70 o
3 32 0 3311.33 3476.54 157.31 o
4 32 0 5443.12 5453.72 221.03 o
1 33 0 10506.83 10551.69 317.11 o
2 33 0 391.81 324.30 88.22 o
3 33 0 18336.13 17778.44 354.67 o
4 33 0 10316.98 10396.53 308.71 o
0 34 0 404.09 550.88 188.28 o
1 34 0 3733.91 3930.72 193.31 o
2 34 0 491.46 573.16 87.92 o
3 34 0 16670.87 16916.61 556.68 o
4 34 0 3644.64 3737.52 205.01 o
1 35 0 8387.15 8536.59 310.20 o
2 35 0 1451.28 1728.19 148.62 o
3 35 0 11024.45 10986.37 332.20 o
0 36 0 80.36 93.25 68.54 o
1 36 0 1126.11 1050.72 198.85 o
2 36 0 408.84 364.63 92.11 o
3 36 0 12032.13 12197.73 533.13 o
1 37 0 592.59 568.27 98.67 o
2 37 0 457.41 422.94 93.28 o
0 38 0 18296.28 16235.40 618.86 o
1 38 0 1269.09 1819.83 165.21 o
-9 1 1 74.84 -22.40 91.72 o
-8 1 1 2498.25 2595.16 228.72 o
-7 1 1 4141.37 4190.17 437.07 o
-6 1 1 36793.25 37754.48 746.58 o
-5 1 1 399.44 350.01 66.62 o
-4 1 1 13888.20 13545.53 324.18 o
-3 1 1 29555.58 28231.34 790.34 o
-2 1 1 110112.00 103177.76 2078.43 o
-1 1 1 10.05 38.06 15.64 o
0 1 1 12378.26 11333.27 191.07 o
1 1 1 10072.22 9662.53 215.31 o
2 1 1 211854.22 201097.63 3854.74 o
3 1 1 3325.19 3255.80 160.12 o
4 1 1 16694.91 16369.73 385.09 o
5 1 1 4064.61 3787.19 189.34 o
6 1 1 25164.33 25473.53 596.56 o
8 1 1 175.32 140.31 113.05 o
-9 2 1 4319.18 4324.92 271.61 o
-8 2 1 2041.19 1875.84 195.69 o
-7 2 1 968.26 813.04 131.65 o
-6 2 1 9286.27 9377.39 327.53 o
-5 2 1 14764.97 14906.76 377.26 o
-4 2 1 114433.19 111098.42 1587.64 o
-3 2 1 42074.80 40739.22 719.92 o
-2 2 1 789.16 737.08 60.29 o
-1 2 1 32.86 56.81 10.49 o
0 2 1 63674.29 58570.78 689.10 o
1 2 1 62403.79 61958.09 798.07 o
2 2 1 53579.48 53307.98 749.06 o
3 2 1 17222.42 16496.35 504.15 o
4 2 1 7936.38 7762.33 284.64 o
5 2 1 1405.49 1466.25 118.11 o
6 2 1 12581.47 12703.89 446.43 o
7 2 1 1424.74 1256.57 166.75 o
8 2 1 4192.36 4152.33 264.53 o
-9 3 1 6726.27 6177.57 332.76 o
-8 3 1 50571.72 51032.83 1008.39 o
-7 3 1 20775.00 18737.47 1533.22 o
-6 3 1 606.38 806.21 103.37 o
-5 3 1 1472.48 1592.24 116.62 o
-4 3 1 42949.99 43356.84 815.25 o
-3 3 1 2475.87 2379.09 109.15 o
-2 3 1 1385.88 1456.99 77.59 o
-1 3 1 1404.73 1539.79 32.41 o
0 3 1 83630.69 80619.45 809.13 o
1 3 1 5034.89 4993.61 124.02 o
2 3 1 20174.96 20432.14 438.37 o
3 3 1 14369.59 14314.39 318.85 o
4 3 1 225061.72 218536.14 2765.28 o
5 3 1 1922.01 1752.76 133.72 o
6 3 1 10403.08 10424.05 407.68 o
7 3 1 6010.90 5367.59 304.94 o
8 3 1 1543.40 1664.84 235.18 o
-9 4 1 4806.93 4488.52 290.18 o
-8 4 1 2954.30 3277.16 222.28 o
-7 4 1 14884.12 14767.17 1835.70 o
-6 4 1 77832.55 77567.01 1287.81 o
-5 4 1 60258.39 62145.28 985.15 o
-4 4 1 3629.89 3651.15 156.10 o
-3 4 1 38179.25 36865.03 664.68 o
-2 4 1 1102.44 1215.38 78.63 o
-1 4 1 55152.64 55347.00 439.82 o
0 4 1 795.05 843.52 31.23 o
1 4 1 50218.01 51622.17 551.54 o
2 4 1 182433.81 180336.06 2199.80 o
3 4 1 7528.66 7597.48 219.73 o
4 4 1 2398.24 2836.01 147.09 o
5 4 1 555.16 538.49 79.06 o
6 4 1 15392.82 15095.17 519.04 o
7 4 1 73.52 26.88 52.26 o
8 4 1 14544.69 13295.81 414.46 o
-9 5 1 9211.06 9347.20 399.06 o
-8 5 1 2164.64 2252.07 168.18 o
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-5 5 1 1968.48 2079.96 131.54 o
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-1 5 1 9914.37 9892.10 108.94 o
0 5 1 8520.36 8877.62 115.37 o
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2 5 1 466.96 579.58 46.28 o
3 5 1 10124.19 10865.18 296.65 o
4 5 1 427.65 425.55 82.77 o
5 5 1 15988.38 15530.34 409.11 o
6 5 1 5443.18 5734.78 320.82 o
7 5 1 8.71 57.93 67.63 o
8 5 1 3118.00 2692.31 194.63 o
-9 6 1 2839.13 2731.82 242.73 o
-8 6 1 242.97 186.70 65.39 o
-7 6 1 8131.60 8121.58 373.32 o
-6 6 1 20890.83 21237.23 516.34 o
-5 6 1 6617.82 7029.90 224.59 o
-4 6 1 4698.31 4652.43 160.83 o
-3 6 1 777.78 722.37 57.28 o
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-1 6 1 1004.12 1055.41 32.91 o
0 6 1 42447.26 43431.75 432.81 o
1 6 1 2180.50 2401.19 67.53 o
2 6 1 47875.16 49106.03 663.21 o
3 6 1 30852.64 30687.36 470.25 o
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5 6 1 59.41 69.65 33.65 o
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-3 7 1 2884.76 2968.15 94.94 o
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1 8 1 388.56 384.98 30.04 o
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3 8 1 5404.53 5505.57 147.74 o
4 8 1 233.22 232.01 42.80 o
5 8 1 47844.92 48261.70 745.83 o
6 8 1 2672.51 2924.61 162.92 o
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8 8 1 54806.79 53372.68 854.28 o
-8 9 1 4349.03 4455.67 191.16 o
-7 9 1 2310.87 2316.85 142.36 o
-6 9 1 19045.19 19229.98 367.02 o
-5 9 1 14259.31 14794.73 282.39 o
-4 9 1 5905.02 6604.68 160.88 o
-3 9 1 1239.94 1356.55 61.60 o
-2 9 1 60014.48 58621.14 503.32 o
-1 9 1 37328.81 36824.13 346.90 o
0 9 1 104151.80 105131.31 941.22 o
1 9 1 2681.38 2687.94 117.47 o
2 9 1 28268.01 29407.88 366.50 o
3 9 1 2995.35 3239.90 111.47 o
4 9 1 182.49 275.66 60.98 o
5 9 1 2687.24 2709.03 130.49 o
6 9 1 50014.70 49382.59 730.80 o
7 9 1 5988.93 5478.61 217.99 o
8 9 1 2306.02 2533.95 169.02 o
-8 10 1 9962.53 10029.56 287.90 o
-7 10 1 839.97 814.72 90.27 o
-6 10 1 2512.31 2647.32 127.79 o
-5 10 1 1465.18 1488.58 84.78 o
-4 10 1 247.34 283.29 53.16 o
-3 10 1 59830.88 58499.16 632.72 o
-2 10 1 586.64 675.97 32.47 o
-1 10 1 66504.65 67207.86 587.56 o
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1 10 1 1237.34 1382.44 53.56 o
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5 10 1 16013.98 16537.75 349.18 o
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