#------------------------------------------------------------------------------
#$Date: 2020-01-16 07:11:11 +0200 (Thu, 16 Jan 2020) $
#$Revision: 246904 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108581.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_2108581
_cell_angle_alpha                90.000
_cell_angle_beta                 96.658
_cell_angle_gamma                90.000
_cell_length_a                   6.3608
_cell_length_b                   5.1830
_cell_length_c                   24.7476
_exptl_crystal_F_000             352.00
_reflns_d_resolution_high        0.7832
_cod_data_source_file            lo5062BZC_b2sup9.hkl
_cod_data_source_block           BZC_b2
_shelx_title                     ' 3_a.res in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            61.68
_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 0 277.25 301.39 25.29 o
2 0 0 280.09 367.36 10.05 o
3 0 0 2434.11 3024.55 53.03 o
4 0 0 8.06 7.55 2.13 o
5 0 0 94.92 102.13 11.63 o
6 0 0 7.55 15.30 4.04 o
7 0 0 46.71 63.33 17.24 o
1 1 0 1759.42 1687.43 18.54 o
2 1 0 80.19 70.03 2.70 o
3 1 0 2.14 0.14 0.71 o
4 1 0 30.97 30.76 2.84 o
5 1 0 34.17 46.57 6.10 o
6 1 0 1.99 1.57 2.45 o
7 1 0 0.04 -0.12 2.51 o
0 2 0 111.48 77.41 4.32 o
1 2 0 286.60 389.54 8.28 o
2 2 0 6.94 6.89 1.53 o
3 2 0 414.11 473.36 14.01 o
4 2 0 329.59 430.29 16.28 o
5 2 0 10.97 6.59 1.75 o
6 2 0 32.36 53.56 8.88 o
7 2 0 3.30 -1.28 5.11 o
2 3 0 1.36 2.61 0.97 o
3 3 0 176.79 224.06 9.21 o
4 3 0 181.13 227.50 14.45 o
5 3 0 6.34 11.75 4.19 o
6 3 0 17.15 10.18 7.08 o
7 3 0 5.12 -5.06 20.26 o
0 4 0 34.02 37.49 5.64 o
1 4 0 17.18 16.78 2.69 o
2 4 0 14.91 14.92 2.67 o
3 4 0 37.46 35.30 4.82 o
4 4 0 0.61 0.23 1.74 o
5 4 0 6.03 14.34 5.94 o
6 4 0 8.38 11.56 9.67 o
2 5 0 51.65 77.07 8.11 o
3 5 0 1.51 -0.69 2.77 o
4 5 0 7.85 6.00 7.25 o
5 5 0 0.01 -2.49 9.97 o
0 6 0 5.55 13.83 7.20 o
1 6 0 8.58 7.49 6.08 o
2 6 0 12.65 2.48 4.81 o
3 6 0 3.21 0.21 10.31 o
-8 1 1 0.17 -2.82 11.64 o
-7 1 1 0.51 -0.07 4.29 o
-6 1 1 4.40 2.99 3.73 o
-5 1 1 80.56 110.65 8.30 o
-4 1 1 190.75 222.34 9.34 o
-3 1 1 548.73 459.86 32.13 o
-2 1 1 284.91 265.12 5.30 o
-1 1 1 3804.09 3684.70 49.29 o
0 1 1 2095.35 2064.07 25.30 o
1 1 1 90.16 119.24 3.54 o
2 1 1 29.23 30.19 1.98 o
3 1 1 268.04 303.29 7.29 o
5 1 1 4.62 6.68 2.85 o
6 1 1 101.35 110.37 10.78 o
7 1 1 1.90 2.74 6.82 o
-7 2 1 0.17 -0.93 3.72 o
-6 2 1 84.71 123.34 12.06 o
-5 2 1 3.60 2.13 1.56 o
-4 2 1 2.94 3.28 2.20 o
-3 2 1 16.26 18.64 1.96 o
-2 2 1 199.29 211.82 5.90 o
-1 2 1 92.07 99.74 4.52 o
0 2 1 427.67 394.28 7.33 o
1 2 1 11.39 9.21 0.93 o
2 2 1 68.72 68.68 3.58 o
3 2 1 0.16 -0.23 0.92 o
4 2 1 125.19 128.84 8.53 o
5 2 1 6.99 7.00 2.71 o
6 2 1 0.71 1.76 4.07 o
7 2 1 0.57 -6.55 26.21 o
-7 3 1 33.19 13.52 9.16 o
-6 3 1 20.25 11.92 5.10 o
-5 3 1 15.03 13.16 4.42 o
-4 3 1 417.39 537.08 27.85 o
-3 3 1 6.98 8.48 1.56 o
-2 3 1 294.03 340.92 12.73 o
-1 3 1 349.04 428.59 17.74 o
0 3 1 0.00 0.34 0.79 o
1 3 1 90.13 108.94 6.31 o
2 3 1 51.42 64.48 4.86 o
3 3 1 365.74 490.87 18.34 o
4 3 1 2.00 3.76 1.59 o
5 3 1 5.56 3.80 3.48 o
6 3 1 39.48 11.60 14.39 o
-6 4 1 1.25 6.79 6.64 o
-5 4 1 0.52 5.65 4.27 o
-4 4 1 1.00 3.73 3.92 o
-3 4 1 0.14 1.83 1.81 o
-2 4 1 0.08 1.60 2.03 o
-1 4 1 11.85 6.39 2.12 o
0 4 1 84.91 105.53 6.96 o
1 4 1 0.45 0.24 1.68 o
2 4 1 20.41 18.24 2.43 o
3 4 1 134.73 153.64 10.17 o
4 4 1 1.35 -0.64 2.55 o
5 4 1 0.02 -2.59 10.34 o
6 4 1 0.84 3.89 11.16 o
-5 5 1 2.92 23.24 17.44 o
-4 5 1 0.71 -2.22 8.87 o
-3 5 1 1.11 7.42 2.86 o
-2 5 1 17.28 12.01 3.44 o
-1 5 1 20.79 20.88 4.32 o
0 5 1 2.26 -0.57 2.29 o
1 5 1 0.59 5.04 3.83 o
2 5 1 35.67 43.01 9.87 o
3 5 1 4.38 -1.78 7.13 o
4 5 1 2.58 5.66 7.30 o
5 5 1 0.18 3.52 8.19 o
-2 6 1 1.61 6.74 7.11 o
-1 6 1 4.57 9.78 5.57 o
0 6 1 5.32 -3.45 13.81 o
1 6 1 0.70 -1.70 7.48 o
2 6 1 0.17 -1.49 5.95 o
3 6 1 3.64 -1.64 6.56 o
-8 0 2 1.79 -0.23 8.58 o
-7 0 2 0.32 -1.04 4.16 o
-6 0 2 51.44 79.43 10.86 o
-5 0 2 107.54 124.03 12.38 o
-4 0 2 1135.79 1362.81 34.08 o
-3 0 2 64.41 49.36 4.38 o
-2 0 2 389.19 429.83 11.95 o
-1 0 2 1031.32 785.26 290.18 o
2 0 2 273.92 237.35 22.23 o
3 0 2 452.59 473.30 23.99 o
4 0 2 72.63 65.97 6.35 o
5 0 2 5.65 5.83 3.20 o
6 0 2 18.15 7.04 6.47 o
-8 1 2 0.06 -1.71 6.86 o
-7 1 2 5.16 6.52 2.52 o
-6 1 2 2.26 0.18 3.23 o
-5 1 2 0.04 0.02 2.12 o
-4 1 2 146.18 158.48 7.73 o
-3 1 2 49.23 44.44 2.62 o
-2 1 2 266.50 256.11 6.01 o
-1 1 2 570.60 500.74 10.18 o
0 1 2 3777.19 3408.17 61.40 o
1 1 2 509.94 386.23 71.98 o
2 1 2 189.13 144.74 5.55 o
3 1 2 751.56 783.93 20.16 o
4 1 2 1.19 -0.42 1.68 o
5 1 2 8.22 13.88 4.03 o
6 1 2 0.25 0.81 4.79 o
-7 2 2 15.26 15.95 4.72 o
-6 2 2 9.05 7.92 3.91 o
-5 2 2 8.77 7.17 2.38 o
-4 2 2 49.24 53.51 5.38 o
-3 2 2 57.97 56.66 3.66 o
-2 2 2 6.68 6.83 1.23 o
-1 2 2 143.96 178.48 5.64 o
0 2 2 329.22 288.51 10.85 o
1 2 2 116.67 121.82 4.79 o
2 2 2 109.72 123.64 4.80 o
3 2 2 7.31 5.44 1.29 o
4 2 2 16.89 12.57 3.25 o
5 2 2 7.35 6.81 2.96 o
6 2 2 89.59 24.67 38.09 o
-7 3 2 12.76 26.19 11.56 o
-6 3 2 0.27 0.27 3.14 o
-5 3 2 3.98 -0.74 2.94 o
-4 3 2 18.80 33.75 5.85 o
-3 3 2 31.66 33.66 3.47 o
-2 3 2 40.49 47.60 5.64 o
-1 3 2 24.78 29.88 2.88 o
0 3 2 615.37 731.09 32.44 o
1 3 2 43.77 39.14 3.33 o
2 3 2 0.21 2.16 1.41 o
3 3 2 94.22 104.72 6.94 o
4 3 2 6.15 2.70 3.66 o
5 3 2 14.47 8.60 7.27 o
6 3 2 2.80 0.41 12.11 o
-6 4 2 0.51 -0.99 5.56 o
-5 4 2 6.22 2.71 2.44 o
-4 4 2 15.24 14.71 4.45 o
-3 4 2 39.86 34.52 4.30 o
-2 4 2 6.63 -0.80 3.20 o
-1 4 2 0.22 -0.38 1.52 o
0 4 2 4.03 4.38 2.43 o
1 4 2 8.21 5.52 1.43 o
2 4 2 99.50 124.69 13.49 o
3 4 2 69.18 86.97 9.86 o
4 4 2 0.51 1.12 7.22 o
5 4 2 16.32 9.82 12.88 o
-5 5 2 0.92 -0.51 10.51 o
-4 5 2 0.70 1.74 10.76 o
-3 5 2 18.68 24.22 6.00 o
-2 5 2 10.05 13.47 2.15 o
-1 5 2 3.15 2.61 2.81 o
0 5 2 0.29 -0.51 2.02 o
1 5 2 0.46 5.53 4.46 o
2 5 2 12.87 5.81 4.98 o
3 5 2 0.36 1.12 2.72 o
4 5 2 0.90 -1.57 6.29 o
5 5 2 0.01 -0.18 4.44 o
-3 6 2 24.57 28.90 16.02 o
-2 6 2 0.70 0.77 4.63 o
-1 6 2 12.38 10.82 4.93 o
0 6 2 0.00 2.24 6.07 o
1 6 2 8.70 -1.06 4.24 o
2 6 2 7.36 71.47 28.57 o
3 6 2 11.91 0.67 7.48 o
-8 1 3 0.05 -1.69 6.74 o
-7 1 3 6.60 8.43 1.96 o
-6 1 3 0.65 -0.83 3.33 o
-5 1 3 14.62 13.84 2.36 o
-4 1 3 41.42 46.43 4.62 o
-3 1 3 26.21 22.14 1.90 o
-2 1 3 187.68 177.92 12.30 o
-1 1 3 24.53 14.91 6.17 o
2 1 3 10.60 19.30 7.62 o
3 1 3 366.56 331.77 34.27 o
4 1 3 99.15 76.72 9.11 o
5 1 3 0.18 2.80 3.99 o
-7 2 3 5.32 2.48 3.48 o
-6 2 3 9.03 9.08 3.02 o
-5 2 3 28.39 27.49 4.23 o
-4 2 3 143.99 150.23 9.23 o
-3 2 3 20.62 21.25 2.23 o
-2 2 3 38.67 27.42 2.11 o
-1 2 3 1716.15 1865.47 39.28 o
0 2 3 249.10 238.44 11.55 o
1 2 3 225.76 215.21 11.02 o
2 2 3 44.56 56.53 5.26 o
3 2 3 16.69 17.23 3.89 o
4 2 3 6.68 2.86 4.90 o
5 2 3 8.03 -0.60 2.38 o
-7 3 3 11.26 10.16 9.73 o
-6 3 3 9.41 4.29 2.95 o
-5 3 3 0.08 2.12 2.11 o
-4 3 3 107.82 110.54 12.23 o
-3 3 3 73.76 102.17 6.74 o
-2 3 3 0.91 -0.09 1.22 o
-1 3 3 197.80 204.43 8.22 o
0 3 3 55.86 62.54 4.50 o
1 3 3 25.95 26.99 4.05 o
2 3 3 0.58 0.69 2.03 o
3 3 3 21.61 15.63 4.74 o
4 3 3 48.80 57.61 14.20 o
5 3 3 15.39 10.69 7.29 o
-6 4 3 4.58 6.36 3.26 o
-5 4 3 2.38 1.07 6.70 o
-4 4 3 12.18 5.30 4.18 o
-3 4 3 0.05 -0.42 1.66 o
-2 4 3 1.80 -0.50 1.99 o
-1 4 3 20.37 20.22 5.49 o
0 4 3 2.90 4.60 1.85 o
1 4 3 0.35 0.74 2.16 o
2 4 3 29.58 45.66 7.50 o
3 4 3 36.28 28.85 12.08 o
4 4 3 3.60 4.76 6.19 o
5 4 3 0.52 12.20 22.89 o
-5 5 3 3.79 7.02 5.44 o
-4 5 3 3.94 9.65 3.51 o
-3 5 3 12.77 17.19 5.64 o
-2 5 3 1.14 -0.93 3.73 o
-1 5 3 15.94 16.34 6.08 o
0 5 3 8.32 16.34 3.95 o
1 5 3 4.10 4.38 5.16 o
2 5 3 125.63 190.21 23.07 o
3 5 3 4.55 -1.12 4.48 o
4 5 3 0.06 3.85 15.19 o
-3 6 3 2.71 4.73 6.33 o
-2 6 3 1.53 3.87 7.65 o
-1 6 3 0.85 -1.01 4.03 o
0 6 3 0.57 -0.79 3.17 o
1 6 3 0.36 0.08 3.41 o
2 6 3 0.54 5.85 7.93 o
3 6 3 0.67 -1.74 12.02 o
-8 0 4 0.46 -1.93 9.59 o
-7 0 4 51.17 34.64 15.42 o
-6 0 4 8.39 5.35 3.65 o
-5 0 4 59.91 56.54 8.34 o
-4 0 4 347.89 342.27 18.23 o
-3 0 4 83.35 96.40 9.02 o
-8 1 4 2.10 -1.67 6.67 o
-7 1 4 4.74 11.40 6.02 o
-6 1 4 2.30 1.01 3.94 o
-5 1 4 83.03 86.96 8.48 o
-4 1 4 247.69 250.26 11.90 o
-3 1 4 0.88 0.95 0.68 o
-2 1 4 13.84 3.59 4.52 o
-7 2 4 9.65 12.88 6.63 o
-6 2 4 34.06 35.86 11.29 o
-5 2 4 42.98 43.51 5.78 o
-4 2 4 42.04 47.11 5.94 o
-3 2 4 131.12 106.09 15.42 o
-2 2 4 198.88 173.16 9.89 o
-1 2 4 16.57 17.08 2.66 o
0 2 4 44.80 32.82 11.10 o
1 2 4 320.81 249.76 101.47 o
2 2 4 28.78 11.99 5.67 o
3 2 4 3.50 2.25 1.85 o
4 2 4 0.23 -0.51 4.40 o
-7 3 4 1.79 6.56 7.64 o
-6 3 4 10.34 5.88 6.72 o
-5 3 4 0.78 4.90 3.52 o
-4 3 4 131.75 166.12 14.49 o
-3 3 4 0.24 1.90 1.32 o
-2 3 4 0.12 -0.24 0.98 o
-1 3 4 61.73 71.34 13.73 o
0 3 4 3.91 3.07 1.13 o
1 3 4 0.30 -0.35 2.06 o
2 3 4 57.33 24.11 14.35 o
3 3 4 11.36 11.25 4.58 o
4 3 4 4.46 14.24 7.74 o
-6 4 4 0.23 -0.23 8.75 o
-5 4 4 1.49 -1.95 7.82 o
-4 4 4 35.63 46.13 11.75 o
-3 4 4 0.17 0.92 2.05 o
-2 4 4 11.51 11.18 2.70 o
-1 4 4 52.66 67.96 7.89 o
0 4 4 39.39 38.91 5.75 o
1 4 4 14.30 17.61 4.61 o
2 4 4 12.14 5.61 3.75 o
3 4 4 141.91 140.30 49.38 o
4 4 4 2.14 -0.98 3.94 o
-5 5 4 3.25 7.92 17.93 o
-3 5 4 36.09 45.62 8.79 o
-2 5 4 0.03 -0.66 2.64 o
-1 5 4 1.88 -0.88 3.50 o
0 5 4 0.80 -0.71 2.83 o
1 5 4 0.60 0.16 4.72 o
2 5 4 45.07 22.84 25.53 o
3 5 4 1.13 -3.20 12.82 o
-3 6 4 11.26 6.27 8.57 o
-2 6 4 1.69 -0.41 4.98 o
-1 6 4 5.22 0.89 3.05 o
0 6 4 12.57 7.23 8.84 o
1 6 4 1.79 13.44 6.13 o
-7 1 5 1.09 -0.78 3.11 o
-6 1 5 2.86 -1.08 4.32 o
-5 1 5 144.62 75.62 23.22 o
-4 1 5 16.80 17.57 3.11 o
-3 1 5 20.29 7.91 5.49 o
-7 2 5 4.98 2.47 7.91 o
-6 2 5 4.45 1.40 3.71 o
-5 2 5 209.70 165.81 26.39 o
-4 2 5 1.78 1.04 2.02 o
-3 2 5 30.63 23.64 3.93 o
-2 2 5 107.14 96.33 17.40 o
-1 2 5 0.25 0.95 1.33 o
-7 3 5 31.67 22.19 28.07 o
-6 3 5 0.24 1.84 5.89 o
-5 3 5 4.50 9.30 8.55 o
-4 3 5 219.19 234.30 37.46 o
-3 3 5 0.05 2.94 3.55 o
-2 3 5 43.61 41.44 5.68 o
-1 3 5 10.92 7.66 2.35 o
0 3 5 275.07 175.49 64.80 o
2 3 5 31.20 20.39 6.30 o
-6 4 5 1.24 -1.87 7.48 o
-5 4 5 7.31 7.37 6.47 o
-4 4 5 7.07 -1.79 7.15 o
-3 4 5 10.99 11.60 2.75 o
-2 4 5 114.68 82.22 18.32 o
-1 4 5 0.45 3.10 3.68 o
0 4 5 5.62 3.29 1.42 o
1 4 5 209.65 100.80 49.40 o
2 4 5 1.88 -0.81 3.22 o
-5 5 5 0.00 -2.62 10.47 o
-4 5 5 3.74 14.41 10.28 o
-3 5 5 14.06 7.82 5.03 o
-2 5 5 3.37 -0.77 3.74 o
-1 5 5 0.49 -1.13 4.51 o
0 5 5 9.69 5.02 2.13 o
1 5 5 9.94 -1.31 5.91 o
2 5 5 6.54 -0.07 9.89 o
-2 6 5 0.26 -2.33 9.30 o
-1 6 5 1.87 3.09 5.12 o
0 6 5 9.30 10.64 8.79 o
-6 0 6 40.83 31.87 13.72 o
-5 0 6 6.71 3.82 3.06 o
-6 1 6 3.96 -1.42 5.68 o
-5 1 6 8.16 4.39 4.27 o
-4 1 6 231.33 194.59 21.08 o
-6 2 6 1.67 0.79 2.96 o
-5 2 6 176.37 244.20 39.84 o
-4 2 6 10.23 8.66 6.50 o
-3 2 6 0.03 0.12 0.63 o
-6 3 6 9.35 9.76 12.88 o
-5 3 6 8.78 -1.27 5.06 o
-4 3 6 68.76 114.90 19.96 o
-3 3 6 9.01 0.08 4.21 o
-2 3 6 0.14 1.46 2.91 o
-1 3 6 1.33 1.09 1.66 o
-5 4 6 4.32 -2.06 8.24 o
-4 4 6 2.95 -0.61 5.06 o
-3 4 6 15.09 3.94 3.43 o
-2 4 6 6.42 1.63 3.66 o
-1 4 6 10.91 5.51 2.50 o
-4 5 6 2.39 26.18 19.77 o
-3 5 6 0.52 4.28 6.11 o
-1 5 6 4.24 3.48 5.05 o
0 5 6 0.89 -1.90 7.59 o