#------------------------------------------------------------------------------
#$Date: 2023-12-01 05:12:49 +0200 (Fri, 01 Dec 2023) $
#$Revision: 287923 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/29/2022958.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_2022958
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.3854
_cell_length_b                   5.3676
_cell_length_c                   17.0506
_exptl_crystal_F_000             888.00
_reflns_d_resolution_high        0.5676
_cod_data_source_file            hb8084Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' test3_b.res in Pna2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            529.80
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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 -29 2300.78 1551.60 511.37 o
0 1 -29 314.08 224.38 312.41 o
1 1 -29 5977.22 5790.76 469.86 o
0 0 -28 27114.76 28478.59 1216.04 o
2 0 -28 13095.13 12002.17 643.20 o
1 1 -28 20474.26 19858.68 537.21 o
2 1 -28 130.67 532.15 264.61 o
3 1 -28 5400.96 4536.30 789.61 o
0 2 -28 22850.31 22326.21 2050.56 o
1 2 -28 179.91 389.72 263.96 o
2 2 -28 12625.89 12002.23 883.26 o
1 3 -28 16748.37 14741.05 1250.30 o
2 0 -27 21224.77 20079.34 748.38 o
0 1 -27 126.40 218.37 266.72 o
1 1 -27 1478.05 1606.11 243.04 o
2 1 -27 95.89 372.40 252.90 o
3 1 -27 4499.47 4504.35 405.93 o
1 2 -27 855.05 942.23 274.12 o
2 2 -27 19810.37 19285.62 662.22 o
3 2 -27 36.61 -52.38 389.15 o
0 3 -27 804.37 1099.30 552.97 o
1 3 -27 1387.29 1480.20 333.36 o
2 3 -27 188.91 4.03 361.46 o
0 0 -26 56375.48 53247.87 1537.97 o
2 0 -26 28146.54 28470.64 846.32 o
1 1 -26 1343.29 1494.26 235.81 o
2 1 -26 28.66 212.12 202.28 o
3 1 -26 6277.55 6598.41 469.96 o
4 1 -26 117.71 48.38 354.24 o
0 2 -26 51308.04 49699.31 1100.31 o
1 2 -26 155.73 335.21 210.72 o
2 2 -26 23727.08 22982.39 697.06 o
3 2 -26 913.14 992.03 312.10 o
4 2 -26 1521.04 1355.86 676.01 o
1 3 -26 1610.32 2184.02 356.41 o
2 3 -26 432.55 726.52 314.95 o
3 3 -26 6408.08 6582.30 561.95 o
0 4 -26 38417.94 36589.96 1641.08 o
1 4 -26 807.64 1177.09 483.50 o
2 4 -26 16890.96 15961.99 1441.84 o
2 0 -25 16363.99 15685.65 658.60 o
4 0 -25 23304.17 24035.61 1213.94 o
0 1 -25 131.45 272.64 254.99 o
1 1 -25 3173.15 3752.38 305.42 o
2 1 -25 100.42 192.30 186.33 o
3 1 -25 12763.38 12585.64 546.40 o
4 1 -25 201.67 111.30 272.06 o
1 2 -25 634.31 535.90 208.18 o
2 2 -25 17281.05 17312.16 630.48 o
3 2 -25 92.52 146.15 265.31 o
4 2 -25 21299.71 20723.87 744.39 o
0 3 -25 1183.80 961.25 364.25 o
1 3 -25 3528.08 3727.04 405.45 o
2 3 -25 444.07 410.31 288.33 o
3 3 -25 11868.58 11792.01 660.83 o
4 3 -25 302.68 691.39 539.69 o
1 4 -25 2372.59 2265.29 431.55 o
2 4 -25 13260.63 13488.00 729.43 o
3 4 -25 135.90 907.75 595.61 o
0 0 -24 16918.21 18388.48 954.24 o
2 0 -24 7732.11 7116.92 538.64 o
4 0 -24 6918.68 6671.63 789.61 o
1 1 -24 46251.49 46832.78 721.23 o
2 1 -24 291.15 414.81 188.30 o
3 1 -24 10620.46 11345.50 535.80 o
4 1 -24 194.76 405.75 273.51 o
5 1 -24 7674.33 8671.33 662.72 o
0 2 -24 12002.01 11319.94 802.71 o
1 2 -24 274.39 269.19 192.65 o
2 2 -24 6305.16 7305.50 487.31 o
3 2 -24 693.90 867.80 302.45 o
4 2 -24 7726.06 7919.84 570.88 o
5 2 -24 256.82 816.22 436.06 o
1 3 -24 36314.71 37292.27 1333.45 o
2 3 -24 1606.26 1409.18 356.67 o
3 3 -24 7467.59 7622.30 608.31 o
4 3 -24 1507.42 1405.46 426.69 o
0 4 -24 8573.69 8356.75 1068.89 o
1 4 -24 456.96 526.14 387.07 o
2 4 -24 5904.08 6305.09 809.23 o
3 4 -24 1539.59 1907.05 469.89 o
1 5 -24 26305.40 26149.18 1444.64 o
2 5 -24 2533.33 2860.08 672.16 o
2 0 -23 1464.33 1635.37 326.48 o
4 0 -23 16.92 353.03 420.14 o
0 1 -23 581.27 677.87 271.95 o
1 1 -23 10890.62 11495.70 404.40 o
2 1 -23 210.78 504.37 189.55 o
3 1 -23 46086.15 46962.88 921.85 o
4 1 -23 42.18 -98.76 252.45 o
5 1 -23 28183.60 28022.24 918.47 o
1 2 -23 169.02 245.39 189.53 o
2 2 -23 1834.95 1997.29 336.62 o
3 2 -23 233.16 468.47 286.05 o
4 2 -23 235.33 421.71 312.26 o
5 2 -23 774.12 1012.56 376.58 o
0 3 -23 3881.04 3906.14 487.14 o
1 3 -23 11212.64 12310.13 1298.61 o
2 3 -23 1475.23 1366.92 372.82 o
3 3 -23 39454.10 40962.90 1070.19 o
4 3 -23 100.42 -139.37 363.35 o
5 3 -23 25722.62 25536.18 2896.27 o
1 4 -23 301.45 568.22 353.72 o
2 4 -23 474.73 1127.51 476.17 o
3 4 -23 240.61 1114.53 528.31 o
4 4 -23 40.48 427.51 584.54 o
0 5 -23 7446.85 8231.96 1343.62 o
1 5 -23 7518.68 6768.56 890.34 o
2 5 -23 2851.85 2776.95 652.30 o
3 5 -23 26643.83 25847.26 2479.27 o
0 0 -22 18359.28 17743.93 906.70 o
2 0 -22 11612.20 11633.56 668.84 o
4 0 -22 9242.81 9823.41 868.25 o
6 0 -22 10017.56 10395.25 944.10 o
1 1 -22 50108.35 50031.20 776.80 o
2 1 -22 233.99 223.69 174.12 o
3 1 -22 11201.36 11462.75 538.65 o
4 1 -22 334.08 414.49 276.90 o
5 1 -22 9225.39 9467.68 634.37 o
6 1 -22 77.41 -340.52 340.52 o
0 2 -22 16131.19 16000.48 690.23 o
1 2 -22 218.25 368.49 187.33 o
2 2 -22 8024.65 7785.38 519.94 o
3 2 -22 722.80 1041.81 328.34 o
4 2 -22 11236.39 11223.69 662.58 o
5 2 -22 310.78 329.15 344.01 o
1 3 -22 40029.04 38336.77 970.89 o
2 3 -22 1721.14 1895.15 397.92 o
3 3 -22 6442.97 6614.58 617.85 o
4 3 -22 1983.01 1782.13 691.35 o
5 3 -22 5690.94 5668.71 625.23 o
0 4 -22 9910.55 9435.07 1289.10 o
1 4 -22 540.64 820.71 414.39 o
2 4 -22 9058.84 10092.03 823.60 o
3 4 -22 1616.39 1578.18 524.54 o
4 4 -22 6870.99 7892.46 904.80 o
1 5 -22 27363.44 26775.87 1439.85 o
2 5 -22 3558.28 3098.60 828.96 o
3 5 -22 5375.84 5186.34 775.46 o
0 6 -22 9078.94 7981.34 1384.87 o
1 6 -22 596.19 700.71 677.68 o
2 0 -21 25190.24 24931.99 760.97 o
4 0 -21 30126.25 27967.91 1236.66 o
6 0 -21 14308.75 14901.49 1010.16 o
0 1 -21 258.75 291.50 228.99 o
1 1 -21 4699.81 5038.60 309.47 o
2 1 -21 128.64 278.24 170.94 o
3 1 -21 16834.98 16753.97 627.97 o
4 1 -21 270.02 195.80 283.55 o
5 1 -21 11627.94 12398.84 981.33 o
6 1 -21 418.12 258.77 338.88 o
1 2 -21 1003.40 1108.16 230.33 o
2 2 -21 22725.35 22000.64 889.27 o
3 2 -21 63.86 29.07 289.05 o
4 2 -21 31366.44 32785.38 1096.02 o
5 2 -21 442.44 398.41 343.21 o
6 2 -21 11577.28 12240.46 1340.13 o
0 3 -21 1802.44 1727.72 427.39 o
1 3 -21 4524.49 4766.32 536.25 o
2 3 -21 469.25 575.94 371.00 o
3 3 -21 15032.40 15606.89 823.27 o
4 3 -21 368.15 -91.55 372.22 o
5 3 -21 9996.36 9851.52 962.97 o
1 4 -21 2887.23 3263.33 592.37 o
2 4 -21 17843.60 17656.00 951.68 o
3 4 -21 209.74 314.81 423.19 o
4 4 -21 23716.64 22634.61 1021.65 o
5 4 -21 1505.58 1787.98 889.29 o
0 5 -21 3505.84 3168.21 980.10 o
1 5 -21 3026.23 2608.87 698.33 o
2 5 -21 1030.94 1478.02 502.81 o
3 5 -21 9469.95 9108.54 758.84 o
4 5 -21 868.80 529.76 803.01 o
1 6 -21 4572.91 4106.94 702.03 o
2 6 -21 10544.04 12615.17 1628.50 o
0 0 -20 87377.01 88211.77 1767.96 o
2 0 -20 49030.23 52980.21 1057.38 o
6 0 -20 15684.32 17048.35 1052.46 o
1 1 -20 2418.05 2711.63 248.54 o
2 1 -20 63.09 243.20 178.90 o
3 1 -20 7960.41 8077.09 451.89 o
4 1 -20 158.47 327.16 287.31 o
5 1 -20 14454.30 15164.28 1133.03 o
6 1 -20 170.60 157.79 315.40 o
0 2 -20 86769.19 88283.97 4769.79 o
1 2 -20 203.68 15.88 174.92 o
2 2 -20 36207.73 36185.59 1533.72 o
3 2 -20 1339.36 1505.95 368.05 o
4 2 -20 2946.80 2421.28 1249.60 o
5 2 -20 1012.01 1201.47 375.35 o
6 2 -20 12242.77 12215.29 1373.68 o
1 3 -20 2065.43 2264.84 382.73 o
2 3 -20 703.55 807.35 401.25 o
3 3 -20 8724.48 9955.35 827.86 o
4 3 -20 778.99 522.74 569.50 o
5 3 -20 12146.64 11651.23 932.64 o
6 3 -20 711.52 19.25 624.55 o
0 4 -20 59034.26 55645.00 2535.20 o
1 4 -20 1208.33 1099.02 476.25 o
2 4 -20 27277.63 27328.56 1436.01 o
3 4 -20 4770.75 5590.11 647.40 o
4 4 -20 94.73 179.99 417.29 o
5 4 -20 1907.14 2281.26 734.27 o
1 5 -20 2429.75 1915.07 590.09 o
2 5 -20 1772.53 1339.49 432.47 o
3 5 -20 6552.59 6569.32 606.18 o
4 5 -20 795.40 450.19 688.07 o
0 6 -20 37157.07 37025.13 1767.96 o
1 6 -20 2006.20 2776.16 568.13 o
2 6 -20 17143.41 16998.72 1546.00 o
3 6 -20 7279.31 7793.30 1030.60 o
2 0 -19 37405.08 37723.75 905.50 o
4 0 -19 48352.25 49976.58 5882.37 o
6 0 -19 13717.02 14751.19 1011.91 o
0 1 -19 87.10 250.67 323.32 o
1 1 -19 2394.43 2749.28 248.40 o
2 1 -19 146.01 165.51 169.10 o
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5 1 -19 8010.71 7943.75 1066.62 o
6 1 -19 756.14 846.57 358.28 o
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1 2 -19 1558.53 1207.49 233.70 o
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2 5 -18 2877.29 3212.85 393.99 o
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3 2 25 93.45 -0.71 269.89 o
4 2 25 20333.14 17294.08 1120.27 o
0 3 25 1175.31 1449.88 491.10 o
1 3 25 3446.02 3233.05 418.73 o
2 3 25 377.11 270.49 246.33 o
3 3 25 12179.25 11877.13 585.43 o
4 3 25 276.46 1315.33 434.99 o
1 4 25 2341.28 2417.23 354.08 o
2 4 25 13061.72 12509.23 1164.48 o
3 4 25 112.61 83.19 762.34 o
2 0 26 25907.28 27034.29 961.93 o
1 1 26 1758.59 1968.85 258.43 o
2 1 26 26.65 32.93 244.93 o
3 1 26 6489.31 6483.42 726.86 o
0 2 26 47468.27 48882.85 1447.79 o
1 2 26 121.64 61.68 208.91 o
2 2 26 24046.56 23295.41 1517.34 o
3 2 26 941.49 610.55 359.50 o
4 2 26 1613.85 1341.18 868.60 o
1 3 26 1835.58 1570.03 298.59 o
2 3 26 433.98 452.22 265.85 o
3 3 26 6873.26 6633.98 487.50 o
0 4 26 39374.30 35751.77 1469.46 o
1 4 26 864.87 1074.51 317.90 o
2 4 26 14778.87 17135.04 1714.48 o
1 1 27 1521.69 1364.50 346.04 o
2 1 27 84.06 31.38 262.27 o
3 1 27 4535.22 4459.75 675.31 o
1 2 27 947.95 1101.27 459.64 o
2 2 27 20063.78 19425.16 1267.07 o
3 2 27 54.79 -199.72 297.98 o
0 3 27 803.86 585.15 335.16 o
1 3 27 1288.01 1170.50 287.67 o
2 3 27 191.88 262.02 258.94 o
1 1 28 21924.46 22303.30 997.58 o
2 1 28 165.04 382.39 363.17 o
1 2 28 204.81 253.28 535.49 o
2 2 28 12870.33 12774.20 619.70 o
1 3 28 17496.56 16198.52 821.81 o
1 1 29 5906.23 6253.58 695.58 o
2 1 29 116.32 569.05 532.00 o