#------------------------------------------------------------------------------
#$Date: 2024-01-12 04:39:53 +0200 (Fri, 12 Jan 2024) $
#$Revision: 289052 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/23/2312381.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_2312381
_cell_angle_alpha                90.000
_cell_angle_beta                 116.276
_cell_angle_gamma                90.000
_cell_length_a                   5.1788
_cell_length_b                   7.8386
_cell_length_c                   5.1624
_exptl_crystal_F_000             160.00
_reflns_d_resolution_high        0.7501
_cod_data_source_file            dk5126Isup2.hkl
_cod_data_source_block           I
_shelx_title                     ' Zhar-1115_full in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            56.96
_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 23.30 26.14 0.46 o
3 0 0 166.80 175.09 4.28 o
4 0 0 356.61 394.56 6.31 o
5 0 0 194.39 195.21 4.08 o
6 0 0 71.60 78.10 3.87 o
1 1 0 754.68 751.22 8.55 o
2 1 0 168.84 178.81 1.47 o
3 1 0 1073.37 1056.73 19.39 o
4 1 0 78.48 84.78 1.74 o
5 1 0 497.69 510.54 5.80 o
6 1 0 27.04 29.85 1.67 o
0 2 0 396.84 415.09 7.84 o
1 2 0 0.32 0.24 0.07 o
2 2 0 9.35 9.02 0.23 o
3 2 0 0.00 0.22 0.14 o
4 2 0 26.96 24.51 1.08 o
5 2 0 1.29 0.66 0.31 o
6 2 0 4.58 6.40 0.85 o
1 3 0 435.51 519.57 7.29 o
2 3 0 1.49 0.97 0.16 o
3 3 0 422.99 415.05 5.19 o
4 3 0 13.60 14.20 0.83 o
5 3 0 654.55 666.40 10.12 o
0 4 0 109.50 106.51 2.03 o
1 4 0 77.90 87.45 1.24 o
2 4 0 8.50 6.71 0.35 o
3 4 0 89.94 88.38 1.75 o
4 4 0 2.97 3.23 0.39 o
5 4 0 1.69 2.25 0.45 o
1 5 0 200.43 196.43 3.43 o
2 5 0 5.43 6.99 0.62 o
3 5 0 442.88 422.56 5.44 o
4 5 0 2.58 2.45 0.36 o
5 5 0 330.04 314.55 5.79 o
0 6 0 3244.75 2615.78 47.04 o
1 6 0 0.67 0.56 0.31 o
2 6 0 1408.57 1317.86 17.81 o
3 6 0 26.34 28.18 1.30 o
4 6 0 171.52 167.09 3.03 o
5 6 0 77.88 75.39 2.43 o
1 7 0 252.48 256.54 7.18 o
2 7 0 139.55 137.72 3.27 o
3 7 0 284.71 291.76 5.30 o
4 7 0 60.57 57.65 2.17 o
0 8 0 171.72 172.92 5.44 o
1 8 0 12.27 12.16 0.91 o
2 8 0 62.24 64.95 2.26 o
3 8 0 26.59 26.58 1.18 o
1 9 0 42.25 38.93 1.76 o
2 9 0 12.21 12.39 1.05 o
3 9 0 199.72 203.11 4.94 o
0 10 0 63.16 58.55 3.27 o
1 10 0 27.01 28.65 1.62 o
-6 1 1 305.33 313.10 6.05 o
-5 1 1 2.16 2.23 0.31 o
-4 1 1 37.25 36.04 0.82 o
-3 1 1 0.06 0.22 0.08 o
-1 1 1 17.12 18.41 0.27 o
1 1 1 1.78 2.12 0.14 o
2 1 1 2810.62 2492.25 31.29 o
3 1 1 7.96 7.77 0.48 o
4 1 1 523.98 549.63 7.03 o
5 1 1 41.60 38.82 1.39 o
-6 2 1 0.27 1.25 0.47 o
-5 2 1 525.42 542.71 8.31 o
-4 2 1 11.12 11.55 0.45 o
-3 2 1 2640.22 2382.50 24.58 o
-2 2 1 8.06 9.80 0.25 o
-1 2 1 2155.20 1776.97 31.37 o
0 2 1 31.78 33.96 0.34 o
1 2 1 1.52 0.44 0.18 o
2 2 1 171.99 174.54 2.56 o
3 2 1 17.57 18.96 0.98 o
4 2 1 91.53 88.47 3.95 o
5 2 1 211.09 208.59 4.56 o
-6 3 1 2.72 2.58 0.56 o
-5 3 1 0.52 1.04 0.32 o
-4 3 1 8.48 9.11 0.49 o
-3 3 1 41.68 41.10 0.77 o
-2 3 1 7.53 7.45 0.26 o
-1 3 1 431.39 429.01 4.95 o
0 3 1 2.58 4.21 0.14 o
1 3 1 210.88 208.31 2.26 o
2 3 1 25.45 28.38 0.51 o
3 3 1 1.06 1.41 0.36 o
4 3 1 15.65 14.59 0.95 o
5 3 1 3.92 3.97 0.60 o
-6 4 1 44.63 45.04 1.89 o
-5 4 1 348.73 345.36 4.97 o
-4 4 1 45.08 41.07 0.88 o
-3 4 1 1795.46 1664.61 13.53 o
-2 4 1 26.06 27.70 0.77 o
-1 4 1 1641.82 1499.95 13.59 o
0 4 1 0.31 0.14 0.10 o
1 4 1 136.19 122.57 1.42 o
2 4 1 16.58 17.13 0.46 o
3 4 1 92.22 91.24 2.28 o
4 4 1 6.24 6.21 0.84 o
5 4 1 271.93 269.91 10.35 o
-5 5 1 101.69 98.22 2.22 o
-4 5 1 59.31 59.18 1.34 o
-3 5 1 83.24 80.67 1.76 o
-2 5 1 104.70 97.90 2.46 o
-1 5 1 3.24 2.66 0.30 o
0 5 1 1172.03 1112.16 10.17 o
1 5 1 6.14 6.10 0.35 o
2 5 1 1576.19 1474.94 13.72 o
3 5 1 18.35 18.10 0.81 o
4 5 1 442.31 434.89 10.45 o
-5 6 1 8.81 7.45 0.77 o
-4 6 1 1.31 1.24 0.32 o
-3 6 1 9.51 8.94 0.75 o
-2 6 1 187.50 180.65 3.65 o
-1 6 1 0.12 0.14 0.21 o
0 6 1 366.35 352.91 4.59 o
1 6 1 34.54 36.20 1.33 o
2 6 1 41.84 41.79 1.27 o
3 6 1 56.31 55.26 1.31 o
4 6 1 8.07 7.18 0.70 o
-4 7 1 53.85 49.39 1.62 o
-3 7 1 31.40 29.28 1.27 o
-2 7 1 50.63 44.91 1.68 o
-1 7 1 47.09 46.06 1.33 o
0 7 1 384.61 386.81 6.21 o
1 7 1 42.89 44.06 1.72 o
2 7 1 570.49 576.66 7.41 o
3 7 1 43.65 42.39 1.98 o
4 7 1 148.73 155.01 4.07 o
-4 8 1 61.77 61.38 1.90 o
-3 8 1 537.88 547.65 7.41 o
-2 8 1 11.45 12.25 1.00 o
-1 8 1 337.02 345.31 5.00 o
0 8 1 4.89 4.71 0.44 o
1 8 1 36.49 40.81 1.76 o
2 8 1 80.06 84.01 2.78 o
3 8 1 16.25 17.49 1.24 o
-3 9 1 33.46 34.58 2.07 o
-2 9 1 3.77 3.96 0.82 o
-1 9 1 234.10 229.54 4.64 o
0 9 1 2.14 2.28 0.39 o
1 9 1 131.69 140.17 3.77 o
2 9 1 24.75 25.45 1.55 o
-2 10 1 24.86 23.56 1.96 o
-1 10 1 267.01 265.62 5.71 o
0 10 1 8.06 7.35 1.18 o
1 10 1 97.88 102.99 3.34 o
-6 0 2 576.59 573.28 12.71 o
-5 0 2 0.10 0.19 0.25 o
-4 0 2 417.38 394.36 5.92 o
-3 0 2 2.81 3.08 0.26 o
-2 0 2 378.12 472.02 6.41 o
-1 0 2 0.57 1.14 0.14 o
0 0 2 452.13 531.53 7.02 o
2 0 2 494.56 515.19 11.05 o
3 0 2 35.67 34.13 2.02 o
4 0 2 806.99 797.06 17.10 o
5 0 2 14.77 13.16 1.53 o
-6 1 2 0.13 0.40 0.23 o
-5 1 2 30.67 28.97 0.82 o
-4 1 2 0.74 0.90 0.12 o
-3 1 2 3.63 2.92 0.15 o
-2 1 2 46.85 49.70 0.52 o
-1 1 2 312.52 324.44 2.84 o
0 1 2 314.96 319.79 3.76 o
1 1 2 73.88 70.52 1.31 o
2 1 2 101.37 101.67 2.43 o
3 1 2 0.06 0.58 0.28 o
4 1 2 3.16 3.03 0.51 o
5 1 2 2.34 2.03 0.42 o
-6 2 2 509.56 499.73 6.62 o
-5 2 2 0.33 0.45 0.25 o
-4 2 2 910.66 870.37 6.76 o
-3 2 2 90.79 93.92 0.96 o
-2 2 2 530.76 515.19 6.58 o
-1 2 2 351.80 363.09 3.78 o
0 2 2 282.32 272.37 2.24 o
1 2 2 221.13 219.14 4.18 o
2 2 2 466.22 461.91 7.19 o
3 2 2 78.87 79.09 2.32 o
4 2 2 296.54 306.85 7.66 o
-6 3 2 16.70 17.53 0.90 o
-5 3 2 259.55 255.26 4.07 o
-4 3 2 1.74 1.82 0.20 o
-3 3 2 2323.06 2184.74 22.92 o
-2 3 2 53.48 58.99 0.85 o
0 3 2 137.56 144.56 1.40 o
1 3 2 2319.58 2077.22 17.10 o
2 3 2 315.76 316.38 5.25 o
3 3 2 155.20 158.46 3.59 o
4 3 2 313.07 300.82 11.77 o
-6 4 2 325.80 332.92 6.18 o
-5 4 2 11.61 11.73 0.71 o
-4 4 2 552.39 558.30 5.24 o
-3 4 2 13.11 14.27 0.69 o
-2 4 2 397.07 412.92 6.39 o
-1 4 2 115.15 117.63 1.49 o
0 4 2 346.45 364.99 3.08 o
1 4 2 408.58 404.78 4.23 o
2 4 2 416.22 423.26 5.19 o
3 4 2 149.06 151.69 3.40 o
4 4 2 196.05 207.33 7.89 o
-6 5 2 0.03 0.28 0.64 o
-5 5 2 15.27 15.79 1.17 o
-4 5 2 30.64 31.03 0.88 o
-3 5 2 17.30 17.52 1.25 o
-2 5 2 79.52 83.85 1.69 o
-1 5 2 229.83 236.03 2.60 o
0 5 2 10.97 12.19 0.39 o
1 5 2 113.54 115.40 1.49 o
2 5 2 3.62 3.65 0.39 o
3 5 2 1.32 1.15 0.61 o
4 5 2 0.43 0.79 0.36 o
-5 6 2 0.19 0.03 0.38 o
-4 6 2 295.96 300.91 3.91 o
-3 6 2 2.85 3.17 0.51 o
-2 6 2 9.04 9.51 0.71 o
-1 6 2 2.58 2.70 0.29 o
0 6 2 7.75 8.62 0.39 o
1 6 2 7.97 7.89 0.42 o
2 6 2 322.77 320.53 4.53 o
3 6 2 0.58 0.34 0.25 o
-5 7 2 1.02 1.01 0.48 o
-4 7 2 47.01 46.70 1.54 o
-3 7 2 35.94 34.77 1.56 o
-2 7 2 22.87 25.19 2.50 o
-1 7 2 91.15 92.44 1.73 o
0 7 2 44.93 45.32 1.13 o
1 7 2 28.19 28.60 1.45 o
2 7 2 66.16 69.20 2.41 o
3 7 2 3.07 2.59 0.57 o
-4 8 2 168.34 173.42 2.98 o
-3 8 2 48.14 48.21 1.98 o
-2 8 2 63.18 68.82 2.25 o
-1 8 2 25.98 25.55 0.91 o
0 8 2 29.90 31.16 1.06 o
1 8 2 0.10 0.43 0.37 o
2 8 2 77.68 76.69 2.75 o
-3 9 2 412.27 416.28 13.25 o
-2 9 2 13.26 12.30 1.98 o
-1 9 2 780.12 801.64 8.66 o
0 9 2 5.29 6.14 1.52 o
1 9 2 393.24 414.17 7.85 o
-6 1 3 341.56 335.11 4.73 o
-5 1 3 2.04 2.73 0.26 o
-4 1 3 1672.46 1594.76 14.62 o
-3 1 3 1.35 1.29 0.15 o
-2 1 3 1486.06 1428.61 14.70 o
-1 1 3 43.70 52.06 3.18 o
0 1 3 85.02 77.21 1.43 o
1 1 3 177.53 172.21 2.71 o
2 1 3 33.23 31.88 1.83 o
3 1 3 76.06 80.03 3.66 o
4 1 3 174.68 160.95 4.20 o
-6 2 3 7.80 7.52 0.50 o
-5 2 3 75.81 71.65 1.69 o
-4 2 3 2.70 2.67 0.25 o
-3 2 3 79.02 79.30 1.44 o
-2 2 3 57.45 57.25 1.02 o
-1 2 3 1160.56 1124.13 10.49 o
0 2 3 12.79 11.04 0.56 o
1 2 3 1705.37 1597.46 14.65 o
2 2 3 3.41 4.27 0.58 o
3 2 3 443.01 472.41 8.25 o
4 2 3 36.44 33.35 1.73 o
-6 3 3 0.32 0.56 0.28 o
-5 3 3 0.15 0.22 0.16 o
-4 3 3 0.65 1.38 0.16 o
-3 3 3 47.42 48.93 1.00 o
-2 3 3 4.24 5.58 0.37 o
-1 3 3 104.04 104.72 1.59 o
0 3 3 22.78 24.28 0.70 o
1 3 3 6.65 6.85 0.39 o
2 3 3 30.48 28.83 1.30 o
3 3 3 7.74 9.27 0.86 o
-6 4 3 22.31 24.37 1.52 o
-5 4 3 31.25 33.88 2.03 o
-4 4 3 65.12 64.95 1.47 o
-3 4 3 4.82 5.81 0.41 o
-2 4 3 63.29 61.96 1.14 o
-1 4 3 358.60 373.14 3.61 o
0 4 3 12.96 13.63 0.43 o
1 4 3 783.87 778.61 7.72 o
2 4 3 15.27 15.59 0.78 o
3 4 3 228.35 237.65 4.59 o
-6 5 3 207.58 219.60 8.19 o
-5 5 3 54.04 55.95 1.71 o
-4 5 3 685.12 703.18 8.48 o
-3 5 3 20.87 22.16 0.86 o
-2 5 3 405.26 431.01 4.71 o
-1 5 3 28.25 28.84 0.70 o
0 5 3 11.39 13.44 0.77 o
1 5 3 128.73 134.59 2.47 o
2 5 3 6.59 7.67 0.76 o
3 5 3 104.21 104.81 3.15 o
-5 6 3 0.02 0.11 0.32 o
-4 6 3 14.75 13.98 0.76 o
-3 6 3 0.69 0.65 0.19 o
-2 6 3 141.50 139.84 2.19 o
-1 6 3 13.36 12.50 0.67 o
0 6 3 73.88 73.09 1.75 o
1 6 3 49.49 45.78 1.86 o
2 6 3 2.01 1.97 0.46 o
-5 7 3 29.45 28.78 1.73 o
-4 7 3 699.54 713.17 10.09 o
-3 7 3 8.94 7.93 0.52 o
-2 7 3 680.93 691.29 7.69 o
-1 7 3 7.65 7.04 0.56 o
0 7 3 191.34 192.01 3.34 o
1 7 3 41.75 43.99 3.39 o
2 7 3 74.33 74.92 2.74 o
-4 8 3 11.56 12.00 0.80 o
-3 8 3 149.05 144.22 3.64 o
-2 8 3 19.10 17.49 1.13 o
-1 8 3 519.72 522.14 7.10 o
0 8 3 15.60 14.48 1.12 o
1 8 3 601.61 620.13 10.45 o
-2 9 3 5.07 4.89 0.66 o
-1 9 3 122.32 119.47 5.24 o
0 9 3 26.39 28.49 3.41 o
-6 0 4 158.17 149.56 4.84 o
-5 0 4 95.26 96.86 2.55 o
-4 0 4 1205.34 1194.14 16.07 o
-3 0 4 182.48 181.07 4.94 o
-2 0 4 2946.57 2565.98 32.26 o
-1 0 4 245.74 244.68 5.95 o
0 0 4 1149.40 1150.19 22.35 o
1 0 4 424.38 417.21 6.62 o
2 0 4 44.65 50.45 2.92 o
3 0 4 401.61 400.86 10.97 o
-6 1 4 9.42 8.47 0.83 o
-5 1 4 403.73 410.69 5.56 o
-4 1 4 81.45 80.96 1.48 o
-3 1 4 157.27 162.10 2.02 o
-2 1 4 360.75 353.20 5.45 o
-1 1 4 62.37 62.50 1.73 o
0 1 4 375.93 374.84 4.19 o
1 1 4 132.09 138.91 3.76 o
2 1 4 118.13 122.58 3.42 o
3 1 4 98.57 104.60 3.61 o
-6 2 4 17.02 16.59 1.32 o
-5 2 4 22.02 20.63 0.90 o
-4 2 4 17.33 17.17 0.92 o
-3 2 4 102.36 103.51 1.78 o
-2 2 4 261.66 275.12 3.38 o
-1 2 4 81.37 78.28 1.39 o
0 2 4 189.77 187.40 2.56 o
1 2 4 3.09 3.62 0.33 o
2 2 4 21.21 24.92 1.46 o
3 2 4 2.49 2.94 0.61 o
-6 3 4 4.99 4.67 0.63 o
-5 3 4 320.18 326.07 7.31 o
-4 3 4 3.76 3.55 0.45 o
-3 3 4 12.79 15.70 0.76 o
-2 3 4 4.83 4.89 0.40 o
-1 3 4 8.33 7.94 0.43 o
0 3 4 3.16 2.25 0.26 o
1 3 4 376.50 379.22 4.48 o
2 3 4 7.12 6.61 0.77 o
-6 4 4 0.90 0.76 0.46 o
-5 4 4 3.16 3.33 0.47 o
-4 4 4 39.20 41.89 1.33 o
-3 4 4 2.91 2.85 0.32 o
-2 4 4 163.81 173.16 2.89 o
-1 4 4 83.80 84.12 1.60 o
0 4 4 77.37 80.33 1.58 o
1 4 4 48.80 49.92 1.26 o
2 4 4 12.67 13.02 1.01 o
-5 5 4 272.92 278.04 4.67 o
-4 5 4 121.88 121.98 3.63 o
-3 5 4 89.93 98.06 3.25 o
-2 5 4 169.44 168.34 4.50 o
-1 5 4 16.10 16.89 0.71 o
0 5 4 60.93 62.00 1.44 o
1 5 4 49.78 49.30 2.85 o
2 5 4 16.18 15.42 1.16 o
-5 6 4 43.26 41.01 1.59 o
-4 6 4 545.17 552.05 9.30 o
-3 6 4 69.24 67.79 2.33 o
-2 6 4 1121.21 1112.69 12.87 o
-1 6 4 70.28 69.90 1.60 o
0 6 4 510.23 518.32 6.90 o
1 6 4 135.79 131.45 4.62 o
-4 7 4 3.25 3.87 0.87 o
-3 7 4 65.30 65.04 2.42 o
-2 7 4 43.47 44.41 1.51 o
-1 7 4 77.81 75.38 1.76 o
0 7 4 187.44 183.81 4.40 o
1 7 4 112.20 118.83 3.52 o
-3 8 4 27.20 28.95 1.69 o
-2 8 4 105.69 78.62 14.93 o
-1 8 4 0.01 0.07 0.25 o
-6 1 5 28.68 22.09 4.43 o
-5 1 5 55.61 57.26 1.85 o
-4 1 5 15.44 15.67 0.77 o
-3 1 5 65.88 65.58 3.36 o
-2 1 5 303.64 307.23 11.50 o
-1 1 5 9.00 10.65 0.79 o
0 1 5 634.49 648.87 8.20 o
1 1 5 4.83 4.34 0.66 o
-6 2 5 10.17 8.29 1.37 o
-5 2 5 564.69 590.81 7.72 o
-4 2 5 4.96 4.16 0.54 o
-3 2 5 401.34 411.99 6.83 o
-2 2 5 44.54 45.29 3.65 o
-1 2 5 25.70 25.35 1.47 o
0 2 5 152.28 148.86 4.82 o
1 2 5 4.36 5.00 1.03 o
-6 3 5 2.49 2.60 0.44 o
-5 3 5 0.39 0.98 0.40 o
-4 3 5 1.31 1.43 0.36 o
-3 3 5 15.77 15.17 1.14 o
-2 3 5 2.71 2.60 0.42 o
-1 3 5 8.16 8.56 0.60 o
0 3 5 11.31 10.37 0.68 o
1 3 5 2.29 2.57 0.50 o
-5 4 5 697.03 670.24 10.00 o
-4 4 5 2.09 2.12 0.35 o
-3 4 5 649.57 644.34 10.20 o
-2 4 5 82.78 80.55 2.23 o
-1 4 5 129.99 127.78 2.35 o
0 4 5 182.21 174.16 3.26 o
1 4 5 24.46 20.93 2.02 o
-5 5 5 7.89 7.35 0.70 o
-4 5 5 112.38 111.62 3.35 o
-3 5 5 73.48 76.83 2.56 o
-2 5 5 452.14 462.72 6.39 o
-1 5 5 44.53 43.29 1.25 o
0 5 5 572.99 560.28 7.59 o
-4 6 5 10.96 10.54 1.03 o
-3 6 5 4.97 7.22 1.13 o
-2 6 5 33.40 32.64 1.30 o
-1 6 5 17.48 15.31 0.78 o
0 6 5 0.36 -0.14 0.30 o
-3 7 5 24.66 23.50 1.53 o
-2 7 5 45.39 41.57 1.57 o
-5 0 6 0.08 0.49 0.49 o
-4 0 6 45.05 44.85 2.61 o
-3 0 6 31.86 31.34 2.11 o
-2 0 6 28.39 26.49 1.29 o
-1 0 6 25.26 23.78 1.90 o
0 0 6 241.99 251.96 7.95 o
-5 1 6 43.43 46.61 1.98 o
-4 1 6 24.78 25.20 2.65 o
-3 1 6 197.17 196.86 4.68 o
-2 1 6 39.57 41.06 1.65 o
-1 1 6 144.97 143.55 2.88 o
0 1 6 3.31 3.12 0.58 o
-5 2 6 117.82 96.38 29.19 o
-4 2 6 23.33 24.54 1.37 o
-3 2 6 207.75 200.06 4.38 o
-2 2 6 0.11 0.81 0.35 o
-1 2 6 118.19 114.94 3.06 o
0 2 6 4.52 3.91 0.62 o
-5 3 6 281.54 299.70 5.96 o
-4 3 6 97.36 98.41 2.43 o
-3 3 6 655.06 649.04 11.99 o
-2 3 6 90.00 85.81 3.76 o
-1 3 6 287.31 285.78 14.12 o
-4 4 6 17.95 17.87 1.28 o
-3 4 6 110.89 110.93 3.27 o
-2 4 6 10.40 10.87 0.97 o
-1 4 6 168.50 164.27 11.49 o
-3 5 6 135.35 136.31 4.74 o