#------------------------------------------------------------------------------
#$Date: 2020-01-16 07:11:11 +0200 (Thu, 16 Jan 2020) $
#$Revision: 246904 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108580.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_2108580
_cell_angle_alpha                90.000
_cell_angle_beta                 92.001
_cell_angle_gamma                90.000
_cell_length_a                   8.1708
_cell_length_b                   5.3995
_cell_length_c                   19.5151
_exptl_crystal_F_000             352.00
_reflns_d_resolution_high        0.7845
_cod_data_source_file            lo5062BZC_b1sup8.hkl
_cod_data_source_block           BZC_b1
_shelx_title                     ' 1_a.res in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            102.06
_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
0 2 0 370.60 464.32 10.56 o
1 2 0 26.43 25.99 2.05 o
1 3 0 110.89 87.82 5.46 o
2 3 0 2.50 1.61 1.43 o
1 4 0 4.35 2.56 1.35 o
2 4 0 65.86 54.30 9.59 o
1 5 0 0.01 -0.05 2.13 o
2 5 0 18.65 19.89 4.46 o
1 6 0 2.40 4.40 2.63 o
2 6 0 0.25 -0.51 2.56 o
0 1 1 903.66 928.05 8.61 o
-1 2 1 128.45 117.09 4.83 o
0 2 1 323.54 341.54 6.45 o
1 2 1 60.79 49.69 3.05 o
-2 3 1 3.26 4.35 1.16 o
-1 3 1 59.03 81.25 5.62 o
0 3 1 12.29 13.40 1.55 o
1 3 1 161.38 181.01 7.14 o
2 3 1 3.88 2.17 0.95 o
-2 4 1 74.74 88.50 7.37 o
-1 4 1 21.68 20.85 3.03 o
0 4 1 154.33 151.93 19.17 o
1 4 1 0.07 1.20 0.94 o
2 4 1 23.50 25.57 3.55 o
-2 5 1 2.16 2.17 2.82 o
-1 5 1 1.80 0.53 1.78 o
0 5 1 5.32 4.22 5.31 o
1 5 1 1.91 0.66 1.65 o
2 5 1 1.55 1.24 1.88 o
-2 6 1 0.01 -1.72 3.45 o
-1 6 1 0.90 2.29 3.46 o
2 6 1 0.04 1.26 1.69 o
-1 1 2 70.63 52.86 3.66 o
0 1 2 1750.09 1810.89 11.79 o
1 1 2 2.62 3.40 0.90 o
-1 2 2 50.01 73.24 3.56 o
0 2 2 4.94 6.15 0.73 o
1 2 2 119.21 113.71 4.40 o
-2 3 2 2.16 4.23 1.79 o
-1 3 2 62.76 62.78 4.43 o
0 3 2 677.56 879.36 16.36 o
1 3 2 7.67 5.25 1.08 o
2 3 2 74.78 66.71 4.41 o
-2 4 2 10.49 12.18 2.58 o
0 4 2 90.93 63.22 10.24 o
1 4 2 6.76 6.64 1.91 o
2 4 2 3.79 2.45 1.39 o
-2 5 2 3.02 3.26 0.64 o
-1 5 2 0.05 -1.58 3.19 o
0 5 2 0.90 -1.07 2.15 o
1 5 2 0.44 0.22 1.76 o
2 5 2 10.04 9.07 2.07 o
-2 6 2 4.42 6.90 3.24 o
-1 6 2 0.91 -0.86 1.72 o
1 6 2 2.55 -1.03 2.07 o
2 6 2 1.70 0.70 2.93 o
-1 1 3 90.24 109.27 9.96 o
0 1 3 2689.76 2770.34 20.12 o
1 1 3 370.25 261.68 8.72 o
-1 2 3 985.54 909.82 14.79 o
0 2 3 603.81 697.20 9.10 o
1 2 3 43.51 84.00 19.60 o
-2 3 3 60.39 61.48 4.92 o
-1 3 3 0.22 0.30 1.00 o
0 3 3 809.09 1044.87 15.41 o
1 3 3 27.45 33.27 3.09 o
2 3 3 31.48 25.47 2.99 o
-2 4 3 14.81 21.17 3.70 o
-1 4 3 22.96 23.04 4.99 o
0 4 3 21.76 11.14 4.95 o
1 4 3 11.72 10.13 2.36 o
2 4 3 5.16 3.75 0.89 o
-2 5 3 0.06 0.68 3.65 o
-1 5 3 2.65 -1.25 4.38 o
1 5 3 5.51 1.58 2.58 o
2 5 3 39.62 58.42 6.25 o
-2 6 3 3.69 2.15 3.40 o
-1 6 3 0.68 -0.82 3.31 o
1 6 3 0.11 -0.52 2.16 o
2 6 3 0.04 2.85 3.97 o
0 0 4 4580.35 4246.03 48.14 o
-1 1 4 301.45 240.06 11.37 o
0 1 4 10416.22 10631.52 62.68 o
1 1 4 4.41 8.84 3.43 o
-1 2 4 198.27 228.48 8.96 o
0 2 4 379.48 418.14 6.71 o
1 2 4 598.91 545.71 14.21 o
-2 3 4 46.24 56.82 4.70 o
-1 3 4 36.41 37.70 3.30 o
0 3 4 5.56 5.47 0.87 o
1 3 4 76.28 77.88 4.89 o
2 3 4 0.65 -0.01 0.53 o
-2 4 4 2.87 0.60 1.60 o
-1 4 4 1.17 -2.21 4.42 o
1 4 4 0.13 1.49 1.96 o
2 4 4 21.01 20.37 2.98 o
-2 5 4 0.13 1.79 2.40 o
-1 5 4 0.08 -0.41 2.31 o
1 5 4 4.25 2.08 1.83 o
2 5 4 27.35 44.05 5.86 o
-2 6 4 0.88 0.39 2.41 o
-1 6 4 0.17 -0.10 2.64 o
1 6 4 2.26 -0.75 2.22 o
2 6 4 0.56 -0.47 1.50 o
-1 1 5 296.96 261.30 11.44 o
0 1 5 9818.50 9943.41 72.26 o
1 1 5 77.48 90.56 5.08 o
-1 2 5 10.07 13.74 3.87 o
0 2 5 713.12 787.33 10.10 o
1 2 5 219.00 233.20 6.63 o
2 2 5 1.47 0.16 1.14 o
-2 3 5 290.03 275.27 23.61 o
-1 3 5 23.88 25.79 2.58 o
0 3 5 45.29 50.58 3.06 o
1 3 5 6.27 7.26 1.47 o
2 3 5 13.22 11.03 1.81 o
-2 4 5 0.27 1.04 1.80 o
1 4 5 21.61 21.69 3.42 o
2 4 5 21.15 25.84 3.99 o
-2 5 5 0.06 0.85 2.85 o
-1 5 5 3.95 2.64 2.98 o
1 5 5 18.39 19.30 4.62 o
2 5 5 6.10 7.78 2.31 o
-2 6 5 0.68 2.05 4.03 o
-1 6 5 1.02 -2.61 5.23 o
1 6 5 0.21 3.32 2.38 o
2 6 5 1.43 -0.59 3.42 o
-1 0 6 13.08 6.83 4.74 o
0 0 6 1873.60 1895.18 23.24 o
-1 1 6 26.52 25.73 2.58 o
0 1 6 6.83 7.40 0.74 o
1 1 6 56.30 64.73 4.36 o
-2 2 6 19.46 7.71 3.77 o
-1 2 6 44.63 63.93 4.01 o
0 2 6 160.46 194.51 4.73 o
1 2 6 27.63 28.89 2.59 o
2 2 6 248.08 157.10 13.30 o
-2 3 6 4.13 4.30 0.71 o
-1 3 6 27.64 35.05 3.39 o
0 3 6 13.61 13.13 2.47 o
1 3 6 0.28 2.01 0.96 o
2 3 6 16.65 22.18 2.91 o
-2 4 6 5.02 6.08 2.09 o
-1 4 6 44.29 51.53 5.70 o
0 4 6 0.31 -1.33 2.67 o
1 4 6 3.20 4.01 2.42 o
2 4 6 20.00 21.56 3.97 o
-2 5 6 0.47 2.85 2.93 o
-1 5 6 0.01 0.87 1.88 o
1 5 6 16.66 14.78 5.23 o
2 5 6 2.22 5.55 2.43 o
-2 6 6 0.08 -0.74 2.98 o
-1 6 6 0.43 2.87 3.36 o
1 6 6 0.32 0.29 2.30 o
2 6 6 0.91 1.98 3.44 o
-1 1 7 12.85 11.94 1.31 o
0 1 7 2495.78 2602.60 20.28 o
1 1 7 1.46 1.25 0.66 o
-2 2 7 15.98 11.20 4.00 o
-1 2 7 0.07 -0.05 0.87 o
1 2 7 4.40 2.82 1.49 o
2 2 7 93.23 78.28 9.62 o
-2 3 7 1.08 -0.23 1.45 o
-1 3 7 102.27 122.67 7.25 o
0 3 7 0.69 0.24 0.82 o
1 3 7 51.04 58.11 4.78 o
2 3 7 2.71 2.61 1.10 o
-2 4 7 0.16 -0.10 1.44 o
-1 4 7 0.20 2.69 1.61 o
0 4 7 3.70 2.73 1.65 o
1 4 7 6.39 4.04 1.63 o
2 4 7 41.50 40.59 5.64 o
-2 5 7 1.10 4.59 2.36 o
-1 5 7 2.67 1.93 4.08 o
1 5 7 1.85 0.19 1.47 o
2 5 7 0.83 3.79 2.38 o
-2 6 7 1.29 2.59 4.36 o
1 6 7 0.96 2.03 3.96 o
2 6 7 3.68 6.65 3.97 o
-1 0 8 23.13 18.64 8.49 o
0 0 8 0.81 1.09 0.63 o
1 0 8 64.10 54.52 5.03 o
-1 1 8 2493.34 2352.93 61.48 o
0 1 8 141.86 137.97 3.95 o
1 1 8 342.58 299.42 37.33 o
-2 2 8 350.54 222.13 38.70 o
-1 2 8 82.78 87.18 7.32 o
0 2 8 2274.42 2695.59 22.78 o
1 2 8 108.32 97.50 5.11 o
2 2 8 50.32 50.65 5.16 o
-2 3 8 1.84 0.03 1.81 o
-1 3 8 2.17 2.78 0.81 o
0 3 8 14.60 11.17 2.33 o
2 3 8 60.07 72.62 6.00 o
-1 4 8 10.43 16.81 3.39 o
0 4 8 20.12 16.71 4.01 o
2 4 8 2.19 1.86 2.95 o
-2 5 8 0.05 0.73 3.47 o
-1 5 8 1.18 0.46 2.16 o
1 5 8 6.96 3.63 1.77 o
2 5 8 0.59 1.26 2.61 o
-2 6 8 0.23 2.05 5.47 o
-1 6 8 0.09 5.85 12.09 o
1 6 8 0.72 3.07 3.28 o
2 6 8 6.62 9.10 3.27 o
-1 1 9 395.97 349.15 26.17 o
0 1 9 9.00 4.43 2.44 o
1 1 9 0.15 3.86 2.14 o
-2 2 9 7.22 5.26 2.57 o
-1 2 9 152.08 134.79 6.95 o
0 2 9 1688.46 2042.44 24.70 o
1 2 9 0.84 2.82 1.39 o
2 2 9 13.46 10.77 1.81 o
-2 3 9 1.64 0.49 1.03 o
-1 3 9 5.29 5.43 1.36 o
0 3 9 0.42 -0.35 1.11 o
1 3 9 50.71 62.77 5.40 o
2 3 9 37.14 30.26 8.04 o
-2 4 9 5.67 9.43 3.34 o
-1 4 9 7.21 8.51 2.54 o
0 4 9 0.08 -0.15 1.34 o
1 4 9 38.53 43.11 5.42 o
2 4 9 2.13 -0.51 1.64 o
-2 5 9 0.04 -3.06 7.47 o
-1 5 9 8.87 8.03 3.34 o
1 5 9 0.10 4.57 2.62 o
2 5 9 0.23 -0.07 2.14 o
2 6 9 2.46 -0.77 3.42 o
-1 0 10 22.70 24.49 3.25 o
0 0 10 123.35 129.69 7.28 o
1 0 10 0.38 -0.32 1.20 o
-1 1 10 1.72 1.04 0.86 o
0 1 10 48.97 52.72 3.21 o
1 1 10 20.75 16.75 1.95 o
-2 2 10 121.68 98.70 15.44 o
-1 2 10 11.31 11.58 2.33 o
0 2 10 7.43 6.28 0.89 o
1 2 10 0.34 -0.02 1.08 o
-2 3 10 11.87 13.47 5.01 o
-1 3 10 13.08 12.29 2.16 o
0 3 10 93.84 63.10 14.00 o
1 3 10 6.71 11.61 2.25 o
2 3 10 1.48 -0.47 1.59 o
-2 4 10 1.27 4.94 4.35 o
-1 4 10 13.24 18.62 5.62 o
0 4 10 2.58 0.18 1.26 o
1 4 10 15.47 19.95 3.35 o
2 4 10 1.94 4.31 3.50 o
-2 5 10 0.14 8.06 7.40 o
-1 5 10 1.44 4.73 6.19 o
2 5 10 1.20 2.45 2.48 o
-2 6 10 0.03 -0.72 1.44 o
-1 6 10 0.80 -3.07 6.13 o
-1 1 11 136.80 77.01 19.84 o
0 1 11 1022.98 1231.03 21.80 o
1 1 11 5.55 5.42 1.23 o
-2 2 11 6.65 2.10 3.90 o
-1 2 11 11.88 22.37 4.10 o
0 2 11 82.53 91.24 5.11 o
1 2 11 40.47 28.98 5.94 o
2 2 11 0.18 0.07 0.64 o
-2 3 11 1.65 1.98 2.99 o
-1 3 11 1.56 1.41 3.29 o
0 3 11 3.96 3.84 1.02 o
1 3 11 2.99 2.85 1.19 o
2 3 11 116.23 145.75 11.06 o
-2 4 11 0.90 -3.53 7.05 o
-1 4 11 7.30 5.01 5.63 o
1 4 11 8.46 11.41 2.70 o
2 4 11 2.36 1.17 1.48 o
-2 5 11 1.82 2.62 7.12 o
-1 5 11 3.01 1.45 5.11 o
1 5 11 3.81 3.31 1.90 o
2 5 11 1.10 1.16 3.20 o
2 6 11 4.02 13.97 4.55 o
-1 0 12 276.87 237.87 15.48 o
0 0 12 410.99 461.85 14.90 o
1 0 12 62.01 83.65 7.81 o
-1 1 12 2.98 1.67 1.35 o
0 1 12 130.51 187.79 6.73 o
1 1 12 27.25 25.23 2.69 o
-2 2 12 0.20 -1.47 2.95 o
-1 2 12 274.53 342.27 17.72 o
0 2 12 150.82 188.92 8.02 o
1 2 12 0.62 6.07 2.39 o
2 2 12 3.50 2.78 1.82 o
-2 3 12 14.44 10.56 5.19 o
-1 3 12 4.18 3.61 2.56 o
0 3 12 94.42 69.70 6.57 o
1 3 12 0.46 0.03 1.32 o
2 3 12 0.32 2.67 1.24 o
-2 4 12 1.72 -0.19 4.61 o
-1 4 12 6.13 5.86 6.22 o
0 4 12 7.88 3.19 2.35 o
1 4 12 5.78 5.66 2.50 o
2 4 12 3.08 4.05 2.48 o
-2 5 12 0.03 0.54 5.45 o
-1 5 12 1.77 2.01 5.95 o
1 5 12 0.09 -1.15 2.31 o
2 5 12 0.01 -0.71 3.58 o
0 1 13 2.60 2.81 1.13 o
1 1 13 20.88 18.36 2.90 o
-2 2 13 0.31 -1.57 3.38 o
-1 2 13 222.20 259.32 16.21 o
0 2 13 68.70 92.71 6.42 o
1 2 13 29.08 20.82 6.29 o
2 2 13 22.22 17.48 5.07 o
-2 3 13 1.37 1.11 4.31 o
-1 3 13 36.42 54.96 7.72 o
0 3 13 189.32 222.70 21.86 o
1 3 13 19.74 23.55 5.24 o
2 3 13 4.54 8.88 4.21 o
-1 4 13 3.05 -1.58 5.34 o
1 4 13 0.62 -0.86 1.72 o
2 4 13 0.68 -0.41 2.56 o
-2 5 13 0.11 -0.49 5.56 o
-1 5 13 7.36 -2.00 4.00 o
1 5 13 2.26 0.89 5.65 o
2 5 13 0.55 -1.11 2.22 o
-1 0 14 4.11 4.12 2.02 o
0 0 14 156.18 166.60 11.48 o
1 0 14 0.14 -0.76 2.58 o
-1 1 14 0.11 -0.24 1.76 o
0 1 14 67.25 80.15 5.69 o
1 1 14 0.18 1.31 0.99 o
-2 2 14 8.97 3.70 4.23 o
-1 2 14 8.34 8.47 3.81 o
0 2 14 66.08 85.42 6.15 o
1 2 14 1.30 4.74 2.13 o
2 2 14 6.96 5.96 1.61 o
-2 3 14 5.83 12.59 5.80 o
-1 3 14 9.14 5.47 3.43 o
0 3 14 20.09 21.06 3.85 o
1 3 14 18.14 10.45 2.86 o
-1 4 14 0.55 6.23 2.13 o
1 4 14 1.44 0.46 2.02 o
2 4 14 1.17 9.85 4.84 o
-2 5 14 0.11 4.48 1.91 o
-1 5 14 0.15 8.61 5.15 o
1 5 14 0.05 1.67 2.97 o
-1 1 15 29.58 15.47 5.97 o
0 1 15 16.25 15.80 1.89 o
1 1 15 7.01 5.89 1.03 o
-1 2 15 39.56 31.89 6.63 o
0 2 15 12.07 15.65 2.72 o
1 2 15 0.74 2.66 2.52 o
2 2 15 13.14 9.00 3.95 o
-2 3 15 2.47 11.20 8.37 o
-1 3 15 4.79 1.23 3.42 o
0 3 15 1.12 0.71 2.88 o
1 3 15 6.85 16.97 5.12 o
2 3 15 0.09 0.14 3.50 o
-2 4 15 0.74 -1.98 6.50 o
-1 4 15 1.66 21.68 7.70 o
0 4 15 1.42 5.13 4.96 o
1 4 15 6.47 9.60 3.41 o
2 4 15 9.40 14.77 5.77 o
-2 5 15 0.05 3.39 4.26 o
1 5 15 0.03 -3.37 6.73 o
2 5 15 0.27 -2.09 4.18 o
-1 0 16 51.23 21.15 24.47 o
0 0 16 287.94 424.63 20.12 o
1 0 16 8.15 9.96 3.34 o
-1 1 16 30.79 10.93 7.34 o
0 1 16 14.89 13.28 1.87 o
1 1 16 1.29 2.08 1.14 o
-1 2 16 21.35 46.35 9.47 o
0 2 16 3.61 4.42 2.04 o
1 2 16 1.33 2.52 2.03 o
2 2 16 24.62 14.03 7.01 o
-2 3 16 1.63 -3.21 6.42 o
-1 3 16 24.10 22.44 5.72 o
0 3 16 83.90 53.33 13.98 o
1 3 16 2.01 -0.78 2.62 o
2 3 16 0.20 -1.20 2.40 o
-2 4 16 0.82 18.00 11.58 o
0 4 16 7.55 -6.51 13.01 o
1 4 16 1.07 -2.59 5.18 o
2 4 16 1.28 0.36 3.90 o
-1 5 16 1.12 6.72 7.34 o
1 5 16 0.09 -1.14 5.66 o
2 5 16 3.78 4.47 9.84 o
-1 1 17 4.36 1.38 2.72 o
0 1 17 0.38 -1.15 2.29 o
1 1 17 10.33 7.47 1.90 o
-1 2 17 0.62 1.15 4.64 o
0 2 17 0.82 0.30 1.33 o
1 2 17 3.23 0.46 3.16 o
-2 3 17 2.20 -1.52 3.04 o
-1 3 17 61.29 97.38 15.92 o
0 3 17 9.00 7.76 2.89 o
1 3 17 0.79 5.12 3.95 o
2 3 17 0.08 3.36 5.13 o
-2 4 17 0.56 0.73 10.79 o
-1 4 17 0.55 -3.88 7.76 o
1 4 17 0.99 -1.67 3.34 o
2 4 17 0.02 -0.82 8.78 o
-1 5 17 0.21 -11.40 22.80 o
-1 0 18 4.42 2.89 3.23 o
0 0 18 38.08 38.58 6.75 o
1 0 18 1.26 -0.46 2.31 o
-1 1 18 3.29 0.97 4.14 o
0 1 18 2.91 2.34 2.68 o
1 1 18 0.64 0.87 2.06 o
-1 2 18 0.26 -1.55 5.57 o
0 2 18 0.34 -0.18 2.49 o
1 2 18 10.64 14.18 3.69 o
-1 3 18 1.85 0.60 5.59 o
0 3 18 13.87 12.26 3.69 o
1 3 18 1.51 0.77 2.99 o
-1 4 18 10.34 11.26 11.56 o
1 4 18 0.81 3.11 5.35 o
-1 1 19 0.16 4.07 4.20 o
0 1 19 28.80 37.68 5.32 o
1 1 19 0.05 -1.78 3.56 o
-1 2 19 5.53 8.97 5.00 o
0 2 19 5.10 2.42 3.84 o
1 2 19 3.52 5.43 2.87 o
-1 3 19 0.46 0.42 3.32 o
0 3 19 0.50 -1.96 3.92 o
1 3 19 0.95 -0.50 3.26 o
-1 4 19 0.26 -2.37 10.10 o
1 4 19 0.23 3.20 2.23 o
-1 0 20 27.63 36.91 11.58 o
0 0 20 0.78 -1.02 2.05 o
1 0 20 3.45 3.90 3.31 o
-1 1 20 5.99 2.99 8.32 o
0 1 20 15.48 16.31 2.26 o
1 1 20 0.10 4.08 4.04 o
-1 2 20 0.26 4.65 4.87 o
0 2 20 2.53 -1.84 3.68 o
1 2 20 0.13 7.17 5.75 o
-1 3 20 13.05 15.86 6.61 o
0 3 20 1.55 -2.03 10.91 o
1 3 20 3.24 5.78 6.61 o
-1 4 20 1.63 -1.69 9.14 o
1 4 20 0.02 -1.48 4.72 o
-1 1 21 3.38 0.71 4.56 o
0 1 21 2.44 6.50 3.17 o
1 1 21 0.53 2.35 4.89 o
-1 2 21 1.09 -5.36 10.73 o
0 2 21 2.41 2.15 5.19 o
1 2 21 0.54 -2.52 5.04 o
-1 3 21 3.77 13.16 5.53 o
1 3 21 0.03 1.28 4.57 o
0 0 22 6.12 4.24 4.25 o
1 0 22 1.49 -1.08 7.02 o
0 1 22 1.39 0.34 3.81 o
1 1 22 1.18 4.09 3.89 o
-1 2 22 0.83 -1.88 4.94 o
0 2 22 3.40 7.75 3.10 o
1 2 22 1.03 -1.51 3.01 o
-1 3 22 2.18 10.85 7.82 o
1 3 22 0.76 -6.11 12.22 o
-1 1 23 0.97 -5.39 10.78 o
0 1 23 0.09 -2.14 4.27 o
1 1 23 1.30 2.77 10.64 o
-1 2 23 0.65 1.57 10.20 o
0 2 23 5.39 7.23 2.97 o
1 2 23 0.04 -6.13 12.25 o
0 0 24 0.02 -0.87 3.67 o
0 1 24 3.01 5.77 5.25 o