#------------------------------------------------------------------------------
#$Date: 2021-09-11 04:56:19 +0300 (Sat, 11 Sep 2021) $
#$Revision: 269097 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022448.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_2022448
_cell_angle_alpha                90.000
_cell_angle_beta                 94.074
_cell_angle_gamma                90.000
_cell_length_a                   7.6879
_cell_length_b                   16.2822
_cell_length_c                   19.0763
_exptl_crystal_F_000             2112.00
_reflns_d_resolution_high        0.8001
_cod_data_source_file            vp302111sup12.hkl
_cod_data_source_block           11
_shelx_title                     ' 29Jun20_AJP3_XPREP_a.res in P2(1)/n'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            1197.18
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
2 0 0 377273.06 359087.06 2680.86 o
4 0 0 492151.71 469739.87 3955.33 o
6 0 0 83037.42 80471.78 1064.33 o
8 0 0 212.10 203.35 319.26 o
1 1 0 34.76 39.12 9.43 o
2 1 0 2.28 64.90 15.79 o
3 1 0 9063.15 8657.08 101.76 o
4 1 0 62132.51 61112.35 435.34 o
5 1 0 819.49 1045.43 48.39 o
6 1 0 685.26 639.37 60.60 o
7 1 0 1568.65 1331.78 141.37 o
8 1 0 17832.84 18304.67 649.15 o
9 1 0 3160.13 2884.31 310.31 o
0 2 0 51220.03 44287.61 5876.94 o
1 2 0 1860.34 2045.52 29.71 o
2 2 0 21518.70 22568.39 227.64 o
3 2 0 906.18 1064.06 40.48 o
4 2 0 46794.66 46476.97 361.78 o
5 2 0 3627.12 3611.43 93.26 o
6 2 0 18748.34 19109.80 301.94 o
7 2 0 17375.19 17656.30 534.58 o
8 2 0 8877.86 9539.54 458.12 o
9 2 0 3905.08 3749.18 377.10 o
1 3 0 186623.24 192579.58 946.76 o
2 3 0 7415.15 7382.91 80.50 o
3 3 0 22833.90 22092.87 202.57 o
4 3 0 8583.33 8580.49 142.67 o
5 3 0 11061.76 11067.61 167.27 o
6 3 0 4144.99 4168.44 133.72 o
7 3 0 817.93 836.57 135.02 o
8 3 0 183.84 181.66 147.03 o
9 3 0 14543.53 11876.58 1124.52 o
0 4 0 6004.97 6248.23 167.14 o
1 4 0 2966.63 2762.76 46.28 o
2 4 0 77275.96 75618.47 452.09 o
3 4 0 446.02 651.22 30.60 o
4 4 0 2344.29 2417.73 61.21 o
5 4 0 135191.79 134564.40 895.39 o
6 4 0 1778.95 2054.10 99.52 o
7 4 0 17033.20 17078.17 542.79 o
8 4 0 888.05 469.15 221.66 o
9 4 0 65814.50 66692.97 2967.36 o
1 5 0 512.11 388.41 20.30 o
2 5 0 1772.76 1848.36 41.91 o
3 5 0 8905.18 9472.99 111.66 o
4 5 0 10573.99 10665.82 134.28 o
5 5 0 5046.42 5401.16 119.80 o
6 5 0 1089.57 1355.75 84.05 o
7 5 0 609.94 563.48 126.67 o
8 5 0 213.07 867.97 352.04 o
9 5 0 9.13 -106.89 273.65 o
0 6 0 8161.06 8648.25 252.09 o
1 6 0 15.00 28.93 16.98 o
2 6 0 202008.80 199733.57 1069.08 o
3 6 0 0.72 89.67 21.53 o
4 6 0 10222.97 10396.35 138.60 o
5 6 0 25.05 95.81 35.05 o
6 6 0 26800.00 27194.75 402.72 o
7 6 0 68.34 -32.30 135.28 o
8 6 0 25673.38 25416.42 1594.85 o
9 6 0 1725.39 1167.28 410.47 o
1 7 0 17268.99 17290.86 164.80 o
2 7 0 734.21 939.09 45.57 o
3 7 0 2858.87 2999.13 69.40 o
4 7 0 113084.79 113524.49 761.30 o
5 7 0 1582.38 1402.93 78.33 o
6 7 0 13.08 171.09 59.36 o
7 7 0 504.61 443.87 148.35 o
8 7 0 28660.56 30412.34 1275.09 o
9 7 0 6243.94 5703.84 786.74 o
0 8 0 567542.22 551565.39 5184.30 o
1 8 0 1760.61 1934.93 49.17 o
2 8 0 424266.71 412748.27 2395.31 o
3 8 0 2350.33 2243.29 75.67 o
4 8 0 156272.13 153068.45 1042.26 o
5 8 0 1502.19 1605.17 90.55 o
6 8 0 22639.24 22258.42 534.14 o
7 8 0 4589.88 5263.26 342.36 o
8 8 0 1317.93 1269.60 243.48 o
1 9 0 42685.39 42992.46 382.59 o
2 9 0 2210.01 2121.70 61.03 o
3 9 0 5883.02 5820.93 129.19 o
4 9 0 3649.06 3630.09 185.46 o
5 9 0 4685.07 5064.97 178.92 o
6 9 0 1993.64 1997.73 165.43 o
7 9 0 19.71 148.28 137.47 o
8 9 0 237.73 394.02 193.13 o
0 10 0 11529.10 11514.18 264.71 o
1 10 0 24130.38 23932.97 293.88 o
2 10 0 15701.63 15887.20 288.31 o
3 10 0 1524.09 1362.11 70.34 o
4 10 0 7.74 40.18 44.75 o
5 10 0 35093.09 35860.85 633.41 o
6 10 0 2335.02 2030.26 191.55 o
7 10 0 24927.74 24180.98 1114.69 o
8 10 0 2953.69 2195.38 379.42 o
1 11 0 5071.17 5250.64 148.57 o
2 11 0 4.82 82.48 43.16 o
3 11 0 181.94 147.02 47.97 o
4 11 0 7966.76 8106.26 221.42 o
5 11 0 1186.31 1286.99 164.62 o
6 11 0 534.96 535.72 143.51 o
7 11 0 544.44 675.45 240.62 o
8 11 0 114.76 157.77 183.00 o
0 12 0 194764.25 190416.43 2243.85 o
1 12 0 10477.45 10179.63 233.99 o
2 12 0 15202.95 14931.00 323.62 o
3 12 0 121.55 117.05 52.56 o
4 12 0 35571.59 36323.92 596.88 o
5 12 0 7295.00 7753.05 380.08 o
6 12 0 3589.28 3751.14 373.38 o
7 12 0 13716.27 15453.76 902.96 o
1 13 0 13056.10 12922.46 275.37 o
2 13 0 3599.88 3498.68 150.87 o
3 13 0 443.76 395.82 105.44 o
4 13 0 28209.21 27192.52 737.87 o
5 13 0 3076.13 2498.63 271.47 o
6 13 0 16922.94 16818.47 782.75 o
7 13 0 1762.17 1340.81 312.84 o
0 14 0 390.98 454.66 132.36 o
1 14 0 781.67 688.34 92.18 o
2 14 0 20933.43 21155.56 589.59 o
3 14 0 4036.45 3478.37 273.88 o
4 14 0 3790.36 3555.85 252.09 o
5 14 0 4373.14 4849.44 374.13 o
6 14 0 2441.80 2922.68 300.55 o
1 15 0 3939.36 3334.73 234.10 o
2 15 0 7520.63 7115.72 341.80 o
3 15 0 3564.09 3312.54 334.76 o
4 15 0 12861.19 13761.60 595.76 o
5 15 0 141.91 93.91 162.31 o
6 15 0 9961.35 11233.16 621.22 o
0 16 0 118869.96 119141.71 2850.44 o
1 16 0 207.09 30.15 96.06 o
2 16 0 21560.76 21767.97 632.21 o
3 16 0 8063.69 7985.60 379.64 o
4 16 0 20601.79 20735.02 716.27 o
5 16 0 12313.86 12852.42 788.61 o
1 17 0 4735.22 4023.95 463.37 o
2 17 0 555.07 337.69 127.49 o
3 17 0 117.98 109.43 111.82 o
4 17 0 11538.29 11833.39 617.13 o
5 17 0 1164.80 1468.81 781.75 o
0 18 0 226.59 305.00 306.43 o
1 18 0 14164.46 15020.69 600.74 o
2 18 0 277.63 294.39 126.94 o
3 18 0 10999.80 11122.13 473.00 o
4 18 0 6.55 -68.59 157.80 o
1 19 0 4670.64 4726.01 414.10 o
2 19 0 3212.07 3265.17 309.12 o
3 19 0 6.94 43.62 139.44 o
0 20 0 42711.57 40673.39 2105.80 o
1 20 0 6543.78 6312.03 496.07 o
-9 0 1 579.79 795.90 551.57 o
-7 0 1 120851.55 118530.21 2326.82 o
-5 0 1 3003.78 3276.40 127.00 o
-3 0 1 295031.21 293919.78 2132.94 o
-1 0 1 4406.21 4050.02 185.09 o
1 0 1 7269.56 8149.38 142.89 o
3 0 1 333.95 471.49 40.39 o
5 0 1 45858.13 45267.06 663.85 o
7 0 1 43320.73 42265.25 1156.70 o
9 0 1 47.09 106.89 275.07 o
-9 1 1 338.03 401.64 157.44 o
-8 1 1 5.87 132.32 92.56 o
-7 1 1 8230.53 8379.22 328.59 o
-6 1 1 8474.98 8006.40 187.21 o
-5 1 1 565.55 678.43 42.51 o
-4 1 1 15776.88 14459.32 148.99 o
-3 1 1 10868.92 11355.60 121.42 o
-2 1 1 4032.49 3858.28 64.56 o
-1 1 1 1340.41 1541.65 31.41 o
0 1 1 9899.91 8704.93 213.74 o
1 1 1 1520.06 1927.32 45.92 o
2 1 1 5219.05 4567.35 62.07 o
3 1 1 40015.78 41029.77 282.63 o
4 1 1 11602.08 11926.23 149.16 o
5 1 1 230.37 237.21 31.71 o
6 1 1 194.83 179.61 57.99 o
7 1 1 8381.78 7945.24 319.49 o
8 1 1 12275.96 12211.75 524.00 o
9 1 1 4523.72 4780.41 1088.89 o
-9 2 1 5921.67 7080.24 606.92 o
-8 2 1 2264.87 2316.73 286.69 o
-7 2 1 20975.47 21185.66 540.84 o
-6 2 1 4345.79 4632.90 167.18 o
-5 2 1 854.17 896.67 51.89 o
-4 2 1 7131.00 7372.26 108.00 o
-3 2 1 2381.81 2192.72 52.10 o
-2 2 1 1293.05 1324.43 36.43 o
-1 2 1 2314.21 2558.53 36.71 o
0 2 1 24279.06 26248.99 240.79 o
1 2 1 4281.06 4343.26 52.53 o
2 2 1 1579.78 1556.53 44.21 o
3 2 1 486.66 503.50 28.91 o
4 2 1 41726.48 42339.45 349.31 o
5 2 1 7956.98 7827.91 150.76 o
6 2 1 16192.06 16551.67 311.48 o
7 2 1 289.22 205.02 82.71 o
8 2 1 12633.09 12987.59 617.56 o
9 2 1 2334.64 3360.48 439.18 o
-9 3 1 3021.95 3306.32 440.40 o
-8 3 1 1834.15 1547.89 202.47 o
-7 3 1 5525.83 5030.97 257.39 o
-6 3 1 106280.08 104836.34 953.90 o
-5 3 1 2596.17 2789.29 79.58 o
-4 3 1 2370.03 2842.95 93.05 o
-3 3 1 710.36 741.81 32.43 o
-2 3 1 408499.70 399643.39 2104.17 o
-1 3 1 38.35 67.48 12.96 o
0 3 1 93415.81 93743.86 718.39 o
1 3 1 2178.03 2098.51 39.10 o
2 3 1 21957.20 21107.38 169.36 o
3 3 1 5317.24 5696.68 89.20 o
4 3 1 116265.42 116925.09 783.07 o
5 3 1 6673.66 6596.55 130.76 o
6 3 1 17659.38 18057.32 315.35 o
7 3 1 2319.87 2579.69 187.17 o
8 3 1 16053.75 16871.80 891.28 o
9 3 1 4.73 0.20 192.90 o
-9 4 1 1297.10 1554.33 321.73 o
-8 4 1 13659.94 13755.73 660.97 o
-7 4 1 2408.88 1913.54 175.68 o
-6 4 1 83379.24 81405.33 767.39 o
-5 4 1 11034.29 10804.37 237.56 o
-4 4 1 24956.95 26095.27 235.92 o
-3 4 1 1428.73 1347.61 43.11 o
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-1 4 1 6471.06 6444.86 70.70 o
0 4 1 88931.33 87795.60 667.80 o
1 4 1 81.17 111.06 15.82 o
2 4 1 916452.34 893630.36 4536.67 o
3 4 1 829.30 827.90 36.86 o
4 4 1 254526.80 246172.02 1542.66 o
5 4 1 5934.42 5862.23 128.52 o
6 4 1 189861.59 188854.61 1540.11 o
7 4 1 2460.06 2596.58 276.37 o
8 4 1 70238.08 70611.34 3625.83 o
9 4 1 3316.59 2851.98 407.65 o
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6 5 1 407.88 424.89 59.39 o
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9 5 1 12.28 108.32 259.39 o
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1 6 1 6632.18 6889.05 95.06 o
2 6 1 1412.19 1305.08 53.54 o
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4 6 1 1938.69 2155.49 63.49 o
5 6 1 3262.62 3249.23 106.38 o
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7 6 1 47117.34 48266.80 1282.29 o
8 6 1 2933.72 2729.35 528.77 o
9 6 1 5876.36 4841.56 728.30 o
-9 7 1 987.55 1255.64 437.55 o
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-5 7 1 16363.99 16601.67 230.11 o
-4 7 1 4667.12 5345.30 107.18 o
-3 7 1 71.18 68.21 24.40 o
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-1 7 1 108289.37 108512.23 888.24 o
0 7 1 48.22 71.87 26.77 o
1 7 1 6047.96 6131.09 87.80 o
2 7 1 3451.20 3981.42 77.00 o
3 7 1 158884.87 160567.08 1018.44 o
4 7 1 0.25 86.93 31.58 o
5 7 1 12860.55 12846.82 220.80 o
6 7 1 22475.23 22821.88 425.48 o
7 7 1 17113.39 16884.94 871.55 o
8 7 1 1.48 0.03 173.21 o
-8 8 1 7054.58 7944.56 445.11 o
-7 8 1 30812.52 31138.43 1702.10 o
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-4 8 1 286.21 428.04 40.02 o
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-1 8 1 50.81 112.78 22.50 o
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1 8 1 2857.51 3086.37 69.76 o
2 8 1 35600.88 35718.11 288.32 o
3 8 1 22248.02 22383.61 241.34 o
4 8 1 41510.29 42171.55 437.96 o
5 8 1 7937.19 7789.31 202.92 o
6 8 1 13406.55 13679.00 436.64 o
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-8 9 1 25771.58 26126.26 1204.81 o
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0 9 1 4220.74 4726.39 98.64 o
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3 9 1 1866.51 1675.42 74.86 o
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5 9 1 9.30 36.37 64.11 o
6 9 1 45068.82 44241.36 903.80 o
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8 9 1 143.99 192.90 170.57 o
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3 11 1 2300.51 2361.40 125.59 o
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0 15 1 1622.70 1615.21 259.00 o
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3 15 1 20783.52 19405.06 585.13 o
4 15 1 20331.92 20127.48 689.74 o
5 15 1 18598.43 20402.83 983.88 o
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-1 16 1 3185.92 2970.85 208.70 o
0 16 1 387.58 517.65 179.79 o
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4 16 1 5085.83 4591.10 341.28 o
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3 17 1 993.54 842.39 159.63 o
4 17 1 549.65 481.71 156.57 o
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