#------------------------------------------------------------------------------
#$Date: 2021-04-23 07:59:39 +0300 (Fri, 23 Apr 2021) $
#$Revision: 264447 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022358.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_2022358
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   10.7338
_cell_length_b                   10.7338
_cell_length_c                   10.7338
_exptl_crystal_F_000             199.00
_reflns_d_resolution_high        0.7787
_cod_data_source_file            yo3079Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' bbb in I-43d'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            141.38
_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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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 1 2 5975.98 6187.55 155.22 o
1 1 2 5993.25 6040.35 142.00 o
0 2 2 7555.11 9478.57 604.48 o
0 1 3 140.81 163.04 7.46 o
-1 2 3 1811.35 1796.90 34.31 o
1 2 3 1827.42 1818.75 34.24 o
-2 3 3 19988.26 20455.37 453.38 o
2 3 3 19940.89 19492.08 453.62 o
0 0 4 5337.28 5742.91 143.67 o
-2 2 4 7898.56 8113.66 189.06 o
0 2 4 2542.05 2535.09 48.89 o
2 2 4 7919.48 7883.73 184.92 o
-1 3 4 1225.62 1222.15 36.62 o
1 3 4 1215.05 1197.12 24.55 o
-4 4 4 2648.26 2578.33 115.54 o
0 4 4 68.21 82.27 8.44 o
4 4 4 2664.33 2571.95 115.36 o
0 1 5 12146.59 12327.25 299.22 o
-1 2 5 2490.77 2467.69 44.87 o
1 2 5 2506.32 2455.58 44.80 o
-2 3 5 293.97 284.50 9.42 o
0 3 5 1479.23 1554.19 28.71 o
2 3 5 292.49 284.49 9.43 o
-3 4 5 1598.91 1545.69 30.73 o
-1 4 5 2383.20 2408.48 51.96 o
1 4 5 2387.87 2330.35 42.77 o
3 4 5 1600.34 1552.31 33.68 o
-2 5 5 163.72 160.01 10.45 o
2 5 5 166.37 158.27 10.42 o
-1 1 6 2694.77 2534.89 68.14 o
1 1 6 2723.78 2489.36 73.25 o
0 2 6 99.52 110.24 6.46 o
-3 3 6 653.53 654.98 25.34 o
-1 3 6 43.28 43.11 5.49 o
1 3 6 41.36 43.38 5.49 o
3 3 6 669.57 647.79 21.82 o
-2 4 6 763.41 751.59 17.15 o
0 4 6 2264.70 2291.70 48.29 o
2 4 6 753.75 755.31 17.18 o
-5 5 6 815.85 791.09 25.17 o
-3 5 6 819.99 812.43 18.13 o
-1 5 6 4199.40 4410.41 112.12 o
1 5 6 4197.32 4145.13 71.36 o
3 5 6 827.87 808.84 18.09 o
5 5 6 803.41 795.71 25.22 o
-4 6 6 2669.39 2557.51 66.58 o
0 6 6 292.39 289.09 13.47 o
4 6 6 2666.64 2486.29 79.40 o
0 1 7 1912.44 2060.60 65.07 o
-1 2 7 1136.29 1237.83 44.19 o
1 2 7 1140.95 1151.92 23.42 o
-2 3 7 559.81 543.13 13.72 o
0 3 7 2268.91 2326.17 41.40 o
2 3 7 553.16 545.62 13.74 o
-3 4 7 2058.07 2110.81 37.34 o
-1 4 7 851.25 866.32 18.48 o
1 4 7 846.85 860.90 18.49 o
3 4 7 2053.33 2026.60 37.31 o
-4 5 7 482.28 470.73 12.51 o
-2 5 7 655.86 649.74 15.29 o
0 5 7 394.15 408.70 11.18 o
2 5 7 659.50 645.76 15.28 o
4 5 7 483.24 469.83 12.51 o
-5 6 7 5.54 8.96 4.92 o
-3 6 7 50.84 51.84 5.62 o
-1 6 7 459.25 456.54 12.28 o
1 6 7 461.74 455.03 12.26 o
3 6 7 50.90 51.59 5.63 o
5 6 7 5.88 8.62 4.91 o
-6 7 7 143.90 186.86 19.68 o
-2 7 7 190.06 187.90 11.12 o
2 7 7 189.59 187.59 11.12 o
6 7 7 145.03 145.07 10.13 o
0 0 8 582.14 579.44 20.23 o
-2 2 8 1745.32 1745.29 47.53 o
0 2 8 28.70 31.66 5.29 o
2 2 8 1737.79 1732.19 45.67 o
-1 3 8 2003.11 2150.76 58.28 o
1 3 8 2000.51 2078.21 36.50 o
-4 4 8 1639.01 1685.31 47.44 o
-2 4 8 687.37 675.11 15.79 o
0 4 8 5.12 10.10 4.95 o
2 4 8 682.35 675.63 15.80 o
4 4 8 1650.55 1627.65 43.94 o
-3 5 8 322.10 315.19 9.95 o
-1 5 8 492.18 493.36 12.68 o
1 5 8 484.48 493.42 12.70 o
3 5 8 321.63 314.92 9.95 o
-6 6 8 731.37 726.34 23.65 o
-4 6 8 207.50 207.83 8.18 o
-2 6 8 310.09 304.12 9.77 o
0 6 8 32.93 39.62 5.43 o
2 6 8 312.60 302.44 9.75 o
4 6 8 209.45 206.34 8.17 o
6 6 8 732.65 725.27 23.63 o
-5 7 8 43.83 45.54 5.52 o
-3 7 8 119.38 117.46 6.70 o
-1 7 8 203.20 205.17 8.15 o
1 7 8 203.21 204.64 8.14 o
3 7 8 118.29 117.47 6.71 o
5 7 8 43.49 45.34 5.52 o
-4 8 8 476.75 460.67 17.47 o
0 8 8 477.22 480.16 17.91 o
4 8 8 472.35 461.94 17.50 o
0 1 9 298.76 323.20 9.72 o
-1 2 9 984.91 1163.01 53.61 o
1 2 9 994.47 1302.50 96.05 o
-2 3 9 477.31 469.60 12.49 o
0 3 9 61.50 65.83 5.85 o
2 3 9 478.99 468.54 12.48 o
-3 4 9 119.90 122.61 6.78 o
-1 4 9 516.53 509.61 13.09 o
1 4 9 512.78 509.81 13.09 o
3 4 9 120.13 121.97 6.78 o
-4 5 9 139.74 138.93 7.06 o
-2 5 9 79.39 81.70 6.11 o
0 5 9 14.69 17.21 5.06 o
2 5 9 80.62 80.50 6.11 o
4 5 9 140.44 138.04 7.05 o
-5 6 9 10.27 14.24 5.01 o
-3 6 9 542.77 535.86 13.59 o
-1 6 9 402.23 398.85 11.32 o
1 6 9 405.85 396.82 11.30 o
3 6 9 543.91 534.92 13.58 o
5 6 9 10.27 13.94 5.01 o
-6 7 9 146.92 168.98 9.14 o
-4 7 9 170.01 167.54 7.53 o
-2 7 9 299.01 293.20 9.59 o
0 7 9 86.48 87.57 6.21 o
2 7 9 295.81 294.08 9.60 o
4 7 9 170.85 166.49 7.51 o
6 7 9 147.41 145.87 7.18 o
-5 8 9 131.63 133.42 6.96 o
-3 8 9 62.12 64.79 5.84 o
-1 8 9 211.50 210.41 8.20 o
1 8 9 212.04 209.22 8.19 o
3 8 9 61.46 64.46 5.83 o
5 8 9 132.36 132.28 6.95 o
-2 9 9 102.34 107.30 9.16 o
2 9 9 101.27 106.38 9.16 o
-1 1 10 20.86 23.14 7.28 o
1 1 10 20.91 22.94 7.29 o
0 2 10 1638.37 1935.74 88.06 o
-3 3 10 521.97 525.29 18.96 o
-1 3 10 171.85 170.83 7.59 o
1 3 10 170.99 170.83 7.59 o
3 3 10 524.17 523.93 18.94 o
-2 4 10 138.82 139.63 7.07 o
0 4 10 72.70 77.21 6.04 o
2 4 10 137.42 139.78 7.08 o
-5 5 10 79.68 82.67 8.67 o
-3 5 10 151.47 151.40 7.25 o
-1 5 10 201.84 196.38 7.95 o
1 5 10 200.49 195.84 7.95 o
3 5 10 152.00 150.53 7.26 o
5 5 10 78.62 82.56 8.67 o
-4 6 10 150.09 148.04 7.21 o
-2 6 10 3.38 6.24 4.88 o
0 6 10 37.62 41.53 5.45 o
2 6 10 3.38 5.97 4.87 o
4 6 10 148.29 147.54 7.20 o
-5 7 10 54.89 56.16 5.70 o
-3 7 10 77.25 81.11 6.08 o
-1 7 10 570.63 567.25 13.97 o
1 7 10 573.16 564.09 13.95 o
3 7 10 78.75 79.62 6.08 o
5 7 10 53.86 56.05 5.69 o
-4 8 10 48.81 51.32 5.61 o
-2 8 10 52.14 54.06 5.66 o
0 8 10 7.83 13.29 5.00 o
2 8 10 52.74 53.57 5.66 o
4 8 10 48.51 51.07 5.62 o
-3 9 10 35.06 36.78 5.38 o
-1 9 10 1.58 4.58 4.85 o
1 9 10 1.49 4.27 4.84 o
3 9 10 35.03 36.48 5.38 o
0 1 11 7.97 14.30 5.01 o
-1 2 11 282.72 283.83 9.43 o
1 2 11 286.11 281.81 9.42 o
-2 3 11 65.20 69.84 5.92 o
0 3 11 243.98 239.69 8.71 o
2 3 11 65.50 69.14 5.91 o
-3 4 11 99.50 100.77 6.43 o
-1 4 11 107.54 107.66 6.55 o
1 4 11 107.20 107.29 6.55 o
3 4 11 98.68 100.58 6.43 o
-4 5 11 73.58 72.13 5.96 o
-2 5 11 415.05 417.98 11.52 o
0 5 11 142.21 141.45 7.11 o
2 5 11 412.94 413.61 11.52 o
4 5 11 72.94 71.75 5.96 o
-5 6 11 51.02 52.15 5.63 o
-3 6 11 90.90 93.50 6.30 o
-1 6 11 5.94 8.33 4.91 o
1 6 11 5.83 8.07 4.90 o
3 6 11 91.09 92.71 6.29 o
5 6 11 50.69 51.92 5.63 o
-4 7 11 44.73 46.19 5.53 o
-2 7 11 101.00 102.85 6.45 o
0 7 11 3.85 8.81 4.92 o
2 7 11 102.33 101.52 6.44 o
4 7 11 45.01 45.83 5.52 o
-1 8 11 14.77 17.42 5.07 o
1 8 11 14.92 17.07 5.07 o
0 0 12 730.58 787.58 23.49 o
-2 2 12 177.36 172.90 10.76 o
0 2 12 80.96 86.07 6.19 o
2 2 12 178.39 171.99 10.75 o
-1 3 12 241.00 236.14 8.66 o
1 3 12 239.15 236.49 8.66 o
-4 4 12 307.99 328.20 13.85 o
-2 4 12 8.08 11.35 4.97 o
0 4 12 168.42 172.84 7.62 o
2 4 12 8.09 11.08 4.96 o
4 4 12 309.56 314.00 13.84 o
-3 5 12 79.01 80.91 6.09 o
-1 5 12 17.82 19.72 5.09 o
1 5 12 17.77 19.45 5.09 o
3 5 12 79.49 79.96 6.09 o
-2 6 12 3.95 7.21 4.89 o
0 6 12 30.93 38.47 5.41 o
2 6 12 3.97 6.91 4.88 o
0 1 13 49.11 53.86 5.65 o
-1 2 13 31.46 32.95 5.32 o
1 2 13 31.43 32.69 5.31 o
-2 3 13 0.74 4.90 5.16 o
0 3 13 54.70 60.30 5.70 o
2 3 13 0.74 4.56 5.34 o
-1 4 13 32.97 35.18 5.35 o
1 4 13 32.71 34.96 5.35 o