#------------------------------------------------------------------------------
#$Date: 2025-03-18 08:34:35 +0200 (Tue, 18 Mar 2025) $
#$Revision: 298471 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/27/2312791.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_2312791
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.2843
_cell_length_b                   7.8063
_cell_length_c                   15.8286
_exptl_crystal_F_000             1088.00
_reflns_d_resolution_high        0.7214
_cod_data_source_file            qf3067Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' shelxt_a.res in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            608.88
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, 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 264722.31 364512.69 8428.85 o
4 0 0 148885.50 169231.67 4322.03 o
6 0 0 29654.21 29661.01 849.33 o
8 0 0 527.11 458.77 480.84 o
1 1 0 1606.09 1732.94 247.58 o
2 1 0 110.34 220.30 181.48 o
3 1 0 1468.06 1648.75 167.08 o
4 1 0 998.51 1121.92 168.81 o
5 1 0 64.14 246.71 226.31 o
6 1 0 94.89 382.42 246.01 o
7 1 0 450.78 272.48 272.96 o
8 1 0 63.09 66.64 283.22 o
0 2 0 822.36 1151.36 417.29 o
1 2 0 6734.52 7156.73 350.98 o
2 2 0 91.22 342.48 156.31 o
3 2 0 82636.03 90722.72 972.95 o
4 2 0 146.90 375.19 140.71 o
5 2 0 77317.59 81714.83 1312.34 o
6 2 0 24.32 210.26 262.44 o
7 2 0 89676.36 90497.58 1007.96 o
8 2 0 4.20 429.21 282.69 o
1 3 0 4397.33 4071.92 260.60 o
2 3 0 268.56 478.09 171.17 o
3 3 0 16777.27 17154.16 353.91 o
4 3 0 6932.84 7192.68 231.96 o
5 3 0 4447.15 4795.05 287.27 o
6 3 0 4142.28 4147.47 345.35 o
7 3 0 1025.81 1219.29 298.54 o
8 3 0 3597.03 3340.96 376.95 o
0 4 0 370739.31 293942.06 8788.54 o
1 4 0 3.43 310.01 180.55 o
2 4 0 179884.78 161896.33 3600.53 o
3 4 0 746.27 711.11 207.52 o
4 4 0 104601.88 109704.02 1547.32 o
5 4 0 753.00 870.89 259.95 o
6 4 0 16366.53 16770.64 747.82 o
7 4 0 649.59 624.09 407.14 o
8 4 0 264.15 373.30 477.51 o
1 5 0 13132.83 11536.70 397.66 o
2 5 0 516.65 510.32 201.91 o
3 5 0 10862.10 10140.53 537.18 o
4 5 0 14166.61 13711.27 650.57 o
5 5 0 1475.75 1683.72 355.52 o
6 5 0 7413.27 8119.60 611.77 o
7 5 0 18.41 -43.45 460.67 o
0 6 0 1032.48 967.78 429.83 o
1 6 0 90.07 185.94 305.33 o
2 6 0 880.02 817.77 401.52 o
3 6 0 28416.52 27144.28 1001.03 o
4 6 0 663.55 680.63 408.71 o
5 6 0 43863.73 43150.35 1622.10 o
6 6 0 63.10 82.46 417.81 o
7 6 0 42029.01 43196.97 2991.30 o
1 7 0 33000.05 33257.93 806.42 o
2 7 0 1473.14 1923.12 517.73 o
3 7 0 23101.18 21228.61 976.95 o
4 7 0 7175.14 6915.90 477.52 o
5 7 0 11413.12 10959.71 600.02 o
6 7 0 6725.76 6547.53 504.33 o
0 8 0 63108.45 66962.59 1478.37 o
1 8 0 7.58 17.06 387.44 o
2 8 0 54260.82 53557.78 1136.26 o
3 8 0 728.20 425.64 546.05 o
4 8 0 30610.92 27946.62 1569.73 o
5 8 0 933.63 591.70 416.63 o
1 9 0 13589.78 14842.83 754.08 o
2 9 0 6116.04 6712.20 558.85 o
3 9 0 6109.67 6871.58 643.62 o
4 9 0 14857.78 12970.85 878.56 o
0 10 0 327.24 -32.71 727.28 o
1 10 0 38.75 416.58 448.31 o
2 10 0 317.94 336.54 451.91 o
3 10 0 5334.17 5636.26 650.47 o
2 0 1 11773.39 13733.60 376.39 o
3 0 1 72017.38 83426.37 1104.86 o
4 0 1 25391.44 26219.62 720.17 o
5 0 1 46943.67 47895.30 734.41 o
6 0 1 24269.66 24488.37 563.59 o
7 0 1 60098.59 59377.27 1033.81 o
8 0 1 14037.21 13775.21 503.47 o
-8 1 1 581.28 447.00 304.05 o
-7 1 1 557.59 641.95 314.51 o
-6 1 1 663.34 582.05 264.45 o
-5 1 1 1318.80 1347.51 236.39 o
-4 1 1 1151.27 1220.40 165.21 o
-3 1 1 5063.30 5301.73 232.00 o
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-1 1 1 1798.40 1931.21 244.83 o
0 1 1 594.31 640.87 223.91 o
1 1 1 1800.68 1908.27 241.16 o
2 1 1 749.84 961.28 177.91 o
3 1 1 5074.06 5493.12 245.63 o
4 1 1 1148.16 1286.49 168.37 o
5 1 1 1324.14 1094.38 250.52 o
6 1 1 664.90 653.89 247.68 o
7 1 1 560.47 504.36 331.71 o
8 1 1 585.40 255.94 317.27 o
-8 2 1 72.48 135.77 298.53 o
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0 2 1 197793.81 148746.66 3896.26 o
1 2 1 93091.98 91841.29 1142.61 o
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5 2 1 27537.88 29321.59 617.48 o
6 2 1 8712.38 9039.84 401.51 o
7 2 1 904.00 897.41 309.94 o
8 2 1 72.41 369.64 308.67 o
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0 3 1 947.67 885.32 205.57 o
1 3 1 4304.44 4331.51 255.38 o
2 3 1 2084.69 2167.33 208.59 o
3 3 1 7275.17 7481.29 242.35 o
4 3 1 5474.29 5616.88 227.28 o
5 3 1 1760.57 1837.16 263.90 o
6 3 1 4787.83 4920.95 346.97 o
7 3 1 85.72 259.67 264.00 o
8 3 1 3225.78 3178.94 383.09 o
-8 4 1 11170.23 11204.54 722.21 o
-7 4 1 41633.68 41857.79 1224.14 o
-6 4 1 12697.21 12622.73 459.88 o
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-1 4 1 824.17 697.91 188.74 o
0 4 1 3726.36 3742.01 250.02 o
1 4 1 830.45 790.42 180.48 o
2 4 1 7866.47 7490.06 302.08 o
3 4 1 35458.93 34235.51 569.76 o
4 4 1 20489.17 21821.01 545.57 o
5 4 1 39842.32 43461.41 676.35 o
6 4 1 12695.35 13381.27 570.22 o
7 4 1 41622.88 41216.32 1063.88 o
8 4 1 11168.33 10091.04 679.01 o
-7 5 1 1708.77 1872.15 735.44 o
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-3 5 1 20687.15 18413.94 654.85 o
-2 5 1 6219.77 5695.96 307.28 o
-1 5 1 20274.96 18120.14 509.66 o
0 5 1 5800.11 5594.31 303.87 o
1 5 1 20256.21 18718.20 498.01 o
2 5 1 6235.82 5827.60 335.78 o
3 5 1 20728.18 19702.54 1200.12 o
4 5 1 8023.94 8155.03 485.89 o
5 5 1 6039.19 6208.59 450.76 o
6 5 1 5769.02 5400.28 575.25 o
7 5 1 1718.56 1498.76 542.30 o
-7 6 1 2397.63 2997.19 740.68 o
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-4 6 1 24800.30 24744.66 975.10 o
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-2 6 1 29263.76 26661.51 903.19 o
-1 6 1 27810.24 26780.00 955.63 o
0 6 1 37153.18 36682.64 904.29 o
1 6 1 27789.66 25741.88 1228.47 o
2 6 1 29277.10 30330.24 1409.39 o
3 6 1 17237.71 17730.16 632.69 o
4 6 1 24800.08 25854.85 910.51 o
5 6 1 8365.42 8045.79 807.63 o
6 6 1 2808.84 3294.00 514.13 o
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0 8 1 2718.85 2454.16 393.42 o
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-3 10 1 4164.66 3808.97 546.73 o
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3 10 1 4160.65 3758.80 594.48 o
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