#------------------------------------------------------------------------------
#$Date: 2020-01-16 07:11:11 +0200 (Thu, 16 Jan 2020) $
#$Revision: 246904 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108575.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_2108575
_cell_angle_alpha                90.000
_cell_angle_beta                 91.469
_cell_angle_gamma                90.000
_cell_length_a                   8.1928
_cell_length_b                   5.4539
_cell_length_c                   20.0655
_exptl_crystal_F_000             352.00
_reflns_d_resolution_high        0.7835
_cod_data_source_file            lo5062BZC_a1sup3.hkl
_cod_data_source_block           BZC_a1
_shelx_title                     ' final_tw_twin1_hklf4 in P21/c No14'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            55.76
_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 1 -1 1020.54 1219.61 7.67 o
0 -2 0 236.51 260.62 2.01 o
0 2 1 349.14 361.99 1.48 o
0 -2 -2 55.89 56.73 1.15 o
0 3 -1 30.17 31.84 1.17 o
0 -3 -2 525.79 582.04 2.04 o
0 3 3 999.39 1100.20 4.25 o
0 4 0 7.59 9.30 2.55 o
0 -4 1 267.95 277.50 2.55 o
0 4 2 60.83 62.52 2.42 o
0 4 3 13.55 10.99 3.71 o
0 -5 -1 3.11 3.06 2.19 o
0 5 2 7.12 5.68 2.69 o
0 5 3 3.31 4.73 12.43 o
0 -6 0 0.07 -3.58 11.49 o
0 -6 1 1.41 4.21 7.23 o
0 6 2 4.57 2.98 10.48 o
-1 1 2 47.10 51.05 1.29 o
1 1 -1 9.95 8.23 1.10 o
-1 1 0 2652.99 2398.37 3.80 o
-1 1 -1 1545.75 1414.71 2.79 o
1 2 -2 24.13 23.37 1.24 o
-1 -2 2 56.11 62.70 4.05 o
1 2 -1 107.75 122.72 1.22 o
1 -2 -1 131.96 142.09 1.62 o
-1 2 0 38.44 42.62 1.49 o
1 -2 0 53.03 56.77 1.81 o
-1 2 -1 63.81 47.99 1.65 o
-1 -2 -1 104.70 102.71 1.38 o
1 2 2 84.30 73.64 2.19 o
-1 -2 -2 93.45 82.81 1.36 o
-1 -3 3 1.83 0.71 2.96 o
-1 3 3 9.23 8.93 1.92 o
1 -3 -2 35.36 35.11 1.64 o
-1 -3 1 105.58 127.31 1.65 o
1 -3 0 133.32 146.81 1.45 o
-1 -3 -1 144.58 171.71 1.59 o
-1 -3 -2 14.05 14.79 1.57 o
-1 -3 -3 20.19 18.80 2.09 o
1 4 -3 30.75 27.01 2.83 o
1 -4 -3 35.24 40.38 4.73 o
-1 -4 2 2.13 4.12 2.09 o
-1 -4 1 21.61 18.66 2.02 o
1 -4 0 7.52 3.68 1.91 o
1 -4 1 8.84 9.63 2.18 o
1 -4 2 3.89 5.00 2.48 o
-1 -4 -3 23.51 19.95 3.84 o
1 -5 -3 2.51 2.66 6.46 o
-1 -5 2 0.01 2.57 4.22 o
1 -5 -1 1.76 3.41 3.48 o
-1 -5 0 1.09 0.83 3.52 o
-1 5 -1 1.99 4.81 3.45 o
1 5 2 0.01 2.20 3.64 o
-1 6 2 5.21 6.25 10.51 o
1 -6 -1 5.39 5.40 4.66 o
-1 -6 0 1.12 -2.59 4.34 o
-1 -6 -1 9.43 7.46 4.67 o
1 6 2 8.54 8.09 16.49 o
-2 0 2 3109.59 2512.55 9.15 o
2 0 0 2164.38 2187.16 3.46 o
-2 -1 1 144.78 144.72 1.17 o
-2 1 0 6.87 8.00 0.52 o
-2 1 -1 121.14 98.82 0.66 o
2 -2 -3 27.25 28.08 1.04 o
-2 -2 2 39.37 45.13 0.86 o
2 -2 -1 374.76 400.92 1.13 o
-2 2 0 306.15 319.18 1.11 o
-2 2 -1 54.24 60.67 0.88 o
-2 -2 -2 4.08 3.32 0.83 o
2 -3 -3 41.89 45.82 2.05 o
-2 -3 3 49.67 52.79 3.06 o
-2 3 2 5.69 7.40 1.49 o
-2 3 1 12.46 13.62 1.09 o
-2 -3 1 12.91 13.36 5.07 o
-2 3 0 0.31 0.82 1.10 o
-2 -3 0 0.42 1.24 2.39 o
2 -3 1 1.17 -0.53 1.39 o
-2 -3 -1 5.90 3.18 2.34 o
-2 -3 -2 83.64 82.96 1.82 o
2 -3 2 85.80 75.42 2.47 o
-2 -3 -3 20.52 14.08 3.72 o
-2 -4 3 17.91 12.47 3.92 o
2 -4 -3 18.10 17.13 4.39 o
2 -4 -2 27.61 33.38 4.13 o
2 4 -2 31.58 31.56 3.92 o
-2 4 1 100.86 104.25 5.61 o
-2 4 1 104.11 99.20 3.82 o
2 4 0 60.34 56.33 3.04 o
-2 -4 -1 46.84 48.19 4.70 o
2 4 2 20.94 14.93 2.75 o
-2 -4 -3 7.28 4.94 5.91 o
2 -5 -3 0.07 10.15 8.67 o
-2 5 3 25.55 31.05 8.82 o
-2 -5 2 6.70 1.10 8.35 o
2 -5 -2 7.86 5.42 3.93 o
2 5 -1 0.33 1.09 3.95 o
2 5 0 36.29 37.76 3.82 o
-2 -5 -1 0.71 0.04 3.61 o
-2 -5 -2 5.59 4.19 4.71 o
-2 6 2 8.65 6.23 10.12 o
2 -6 -2 9.51 8.78 10.53 o
2 6 -1 1.24 3.87 10.13 o
-2 -6 1 1.94 3.53 4.90 o
-2 6 0 1.26 -0.18 4.39 o
-2 -6 -1 2.31 7.06 5.51 o
3 0 0 31.71 32.00 0.71 o
-3 1 3 173.88 189.80 1.44 o
3 1 -2 791.91 802.00 1.61 o
-3 1 1 3.04 2.80 0.55 o
3 1 0 133.89 161.38 0.84 o
-3 1 -1 28.91 25.46 0.65 o
3 -2 -3 119.94 124.45 1.44 o
-3 -2 2 31.64 30.31 0.93 o
3 -2 -1 139.33 169.36 1.11 o
-3 -2 0 196.12 205.38 1.12 o
-3 -2 -1 1397.92 1172.34 2.12 o
-3 -2 -2 11.91 10.56 0.90 o
-3 3 4 129.58 123.90 3.17 o
-3 3 3 33.94 35.20 1.72 o
-3 3 2 16.41 15.03 1.50 o
-3 -3 1 13.02 13.82 1.41 o
-3 3 0 12.61 10.76 1.35 o
-3 -3 -1 3.07 2.61 1.32 o
3 3 2 6.80 4.19 1.56 o
-3 -3 -2 13.02 11.61 7.43 o
-3 -4 3 3.36 6.85 2.49 o
3 -4 -3 10.28 11.79 7.16 o
-3 4 2 75.46 80.48 2.48 o
-3 -4 2 75.49 77.14 4.42 o
-3 -4 1 53.06 55.00 2.14 o
-3 -4 1 68.04 65.05 4.49 o
-3 -4 0 2.65 -0.09 1.89 o
-3 -4 0 3.66 -0.54 5.81 o
-3 -4 -1 39.48 37.99 2.08 o
-3 -4 -1 59.62 60.06 5.79 o
-3 -4 -2 0.09 -1.87 2.24 o
-3 4 -2 28.72 20.46 8.01 o
3 -5 -3 28.68 27.35 5.30 o
3 5 -2 21.56 23.05 6.26 o
-3 -5 2 28.21 34.05 4.69 o
3 5 -1 120.90 143.07 7.51 o
3 -5 -1 124.16 135.46 4.88 o
3 5 0 10.53 11.48 3.97 o
3 -5 1 54.46 63.33 4.55 o
3 5 2 17.52 12.54 8.79 o
3 5 2 25.70 23.62 6.08 o
-3 6 2 0.97 2.23 6.29 o
-3 -6 1 6.91 2.43 6.08 o
3 6 -1 7.92 10.13 6.04 o
3 6 0 29.39 28.65 4.65 o
3 6 1 5.29 0.30 6.38 o
-4 0 2 96.37 104.29 1.47 o
-4 0 0 158.61 148.82 1.16 o
-4 0 -2 15.34 11.40 1.16 o
-4 1 2 333.53 373.45 1.29 o
4 -1 -1 1.96 1.03 0.74 o
-4 -1 0 102.47 121.93 0.91 o
-4 1 -1 425.57 428.55 1.40 o
4 -2 -4 168.41 187.53 2.61 o
-4 -2 3 578.40 618.11 2.30 o
-4 2 2 1.25 0.02 1.12 o
-4 -2 1 29.82 35.43 1.16 o
-4 -2 0 5.86 7.07 1.08 o
-4 -2 -1 61.26 56.76 1.17 o
-4 -2 -2 81.25 68.22 1.48 o
4 -3 -4 4.35 6.61 4.63 o
-4 3 4 5.79 1.55 6.10 o
-4 3 3 3.12 2.23 1.97 o
-4 -3 2 11.23 9.00 1.84 o
-4 3 2 11.30 12.69 7.83 o
-4 -3 1 2.39 2.55 1.91 o
-4 -3 1 18.97 20.69 6.41 o
-4 3 0 43.69 45.06 1.84 o
-4 3 0 44.59 46.59 6.26 o
-4 -3 -1 0.18 0.48 1.76 o
4 -3 1 4.44 3.06 5.79 o
-4 -3 -2 113.74 85.53 2.12 o
-4 -3 -2 114.93 136.60 6.02 o
4 -4 -3 10.94 11.40 5.29 o
4 -4 -3 11.91 14.47 3.53 o
-4 4 2 31.87 35.51 3.84 o
-4 4 1 3.93 1.30 4.11 o
-4 -4 1 13.01 14.70 3.13 o
4 4 0 23.94 27.31 2.70 o
-4 -4 0 25.44 31.48 4.15 o
-4 4 -1 71.05 82.92 4.27 o
-4 -4 -2 2.53 0.24 3.65 o
-4 -4 -2 6.69 -3.38 9.83 o
4 -5 -3 24.66 17.73 9.09 o
4 -5 -2 1.95 -1.55 8.99 o
-4 -5 2 2.97 8.26 4.92 o
4 5 -1 103.90 99.79 11.03 o
-4 5 1 115.74 125.84 6.29 o
-4 5 0 31.20 24.49 10.82 o
-4 -5 0 70.63 59.60 5.59 o
4 -5 1 2.68 0.38 4.92 o
-4 -5 -1 3.42 6.92 6.37 o
4 -6 -2 1.83 10.29 14.56 o
4 -6 -1 0.21 3.03 10.39 o
-4 -6 1 1.48 3.69 6.93 o
-4 -6 0 3.43 0.61 10.20 o
-5 0 4 84.27 82.14 3.48 o
-5 0 2 7.43 7.48 2.01 o
-5 0 0 208.68 227.27 2.35 o
-5 0 -2 4.02 2.42 1.95 o
-5 1 4 11.39 15.74 3.77 o
5 -1 -4 13.61 11.22 2.24 o
-5 -1 3 27.97 27.24 2.33 o
-5 1 3 28.43 27.90 2.39 o
-5 -1 2 24.63 24.26 1.84 o
-5 1 2 24.64 26.61 1.67 o
-5 1 1 46.30 44.25 1.49 o
-5 -1 1 53.66 53.44 2.01 o
5 -1 0 19.40 18.78 1.42 o
5 -1 0 36.97 32.15 1.76 o
5 -1 1 0.01 0.57 2.38 o
-5 1 -1 9.36 8.98 1.83 o
-5 1 -2 1.20 -0.25 1.21 o
-5 2 4 14.40 8.10 6.02 o
5 -2 -4 4.94 6.70 2.92 o
5 -2 -1 24.72 30.97 3.03 o
5 2 -1 38.99 39.00 2.26 o
-5 -2 0 37.63 33.01 3.50 o
-5 -2 0 47.00 44.45 2.28 o
-5 -2 -1 84.43 82.71 2.60 o
-5 -2 -2 27.50 24.27 3.30 o
5 -3 -4 19.89 15.00 7.34 o
-5 3 4 25.73 25.27 5.22 o
-5 -3 3 11.73 9.19 2.97 o
-5 -3 2 10.06 17.37 2.93 o
-5 -3 1 1.37 4.15 3.94 o
-5 3 0 1.79 2.41 2.83 o
-5 3 -1 0.43 1.56 6.61 o
-5 -3 -1 4.18 7.06 2.90 o
5 3 2 5.83 2.58 5.00 o
-5 -3 -2 9.44 1.91 5.93 o
5 -4 -3 2.20 2.59 3.47 o
-5 4 2 0.13 2.68 3.45 o
-5 -4 1 29.61 33.58 3.41 o
-5 4 0 20.14 15.56 3.15 o
-5 -4 -1 0.20 1.24 3.18 o
-5 -4 -2 0.35 3.63 8.15 o
5 -5 -3 4.52 11.53 9.64 o
-5 -5 2 10.31 8.87 4.64 o
5 -5 -1 0.19 0.82 4.57 o
-5 -5 0 0.44 0.06 5.43 o
5 5 1 4.26 9.81 7.62 o
-6 0 4 0.01 -2.42 3.65 o
6 0 -2 22.73 21.88 2.49 o
-6 1 4 41.84 34.83 3.70 o
-6 1 3 32.32 37.48 3.21 o
6 1 -2 71.64 75.50 2.86 o
6 -1 -1 140.86 126.41 2.94 o
6 -1 0 73.33 70.47 4.32 o
-6 -1 -1 29.00 29.86 2.46 o
-6 1 -2 2.44 0.09 2.63 o
6 -2 -2 18.69 11.52 2.28 o
6 -2 -1 37.38 39.32 2.47 o
-6 2 0 14.65 15.03 2.27 o
-6 -2 -1 9.81 13.60 2.52 o
-6 -2 -2 0.04 -3.02 3.93 o
-6 -2 -2 4.25 -1.91 5.06 o
-6 3 4 7.11 8.17 4.99 o
-6 -3 3 15.50 18.43 3.12 o
-6 -3 2 8.42 10.82 3.24 o
6 3 -1 19.18 15.75 3.24 o
-6 -3 0 32.90 20.50 3.16 o
6 3 1 15.33 14.69 7.83 o
-6 -3 -1 16.32 11.92 3.18 o
6 -4 -3 3.02 3.59 4.33 o
-6 -4 2 4.13 7.93 3.47 o
-6 -4 1 0.25 1.50 3.50 o
-6 -4 0 0.10 1.81 3.23 o
6 4 1 10.86 9.47 8.26 o
-6 -4 -1 10.86 9.22 4.46 o
6 -5 -2 1.47 2.29 4.85 o
6 -5 -1 0.54 0.73 4.12 o
-6 -5 1 0.57 -0.26 4.17 o
-6 -5 0 0.29 4.60 6.24 o
-7 0 4 463.68 473.16 5.08 o
-7 0 0 202.73 196.59 2.98 o
-7 1 4 68.07 91.69 4.90 o
7 -1 -2 53.35 44.06 3.21 o
7 -1 -1 121.95 134.24 3.49 o
-7 -1 0 104.77 143.56 3.68 o
-7 -1 -1 26.67 19.70 2.54 o
7 -2 -4 9.89 8.94 4.67 o
7 -2 -3 8.45 5.22 3.37 o
7 -2 -2 0.66 10.89 3.23 o
7 2 -1 2.98 5.84 3.35 o
-7 -2 0 3.31 6.03 3.07 o
7 -3 -3 7.22 7.52 4.21 o
-7 -3 2 20.89 23.44 3.33 o
-7 -3 1 31.58 31.85 3.37 o
-7 -3 0 21.58 14.31 3.59 o
-7 -3 -1 13.08 3.15 4.99 o
7 -4 -3 17.40 20.40 6.79 o
-7 4 2 4.58 7.44 3.60 o
-7 -4 1 1.80 3.86 3.40 o
-7 -4 0 2.18 2.55 3.68 o
7 -5 -2 0.48 1.45 14.57 o
-7 -5 1 0.47 4.60 11.96 o
8 0 -4 17.60 9.36 9.93 o
8 0 -2 3.77 3.34 3.79 o
-8 0 0 5.55 4.07 4.79 o
8 -1 -4 0.77 2.67 10.13 o
8 -1 -3 11.06 10.71 3.87 o
8 -1 -2 17.47 19.50 3.89 o
-8 -1 1 3.89 5.22 3.81 o
-8 -1 0 2.21 3.48 3.31 o
-8 -1 -1 6.63 -0.45 7.88 o
8 -2 -3 0.71 4.87 4.23 o
8 2 -2 2.65 2.56 4.01 o
-8 -2 1 4.52 3.45 3.71 o
-8 -2 0 3.90 4.50 3.55 o
8 3 -3 0.57 1.97 10.13 o
8 -3 -3 0.68 4.84 7.31 o
-8 -3 2 3.67 4.75 5.74 o
-8 3 1 3.80 10.25 5.57 o
-8 -3 0 2.94 -0.02 4.44 o
-8 -4 2 0.01 1.35 11.58 o
8 -4 -2 0.07 2.00 10.63 o
-8 -4 1 0.22 -1.83 7.29 o
-9 0 2 6.44 6.21 9.66 o
-9 0 0 3.61 3.78 7.94 o
9 -1 -3 0.76 4.22 5.93 o
9 -1 -3 0.90 -2.60 8.30 o
-9 1 2 0.84 2.27 4.22 o
-9 -1 1 4.18 5.17 3.74 o
-9 1 0 2.33 3.44 6.41 o
9 -2 -3 1.02 7.15 6.61 o
-9 2 2 0.07 3.40 4.48 o
-9 -2 1 0.51 2.72 3.67 o
9 -3 -2 0.93 0.46 9.02 o
-9 -3 1 0.95 0.94 8.84 o
-10 0 2 1.55 -5.98 16.13 o
10 -1 -2 0.42 -2.21 4.25 o
-10 1 2 1.40 -0.09 10.64 o
-10 2 2 1.48 4.13 10.95 o
-1 1 1 3.77 3.18 0.61 o
-1 1 -2 2.70 0.59 1.71 o
-1 -2 2 9.16 7.91 1.90 o
-1 2 1 40.89 47.03 1.75 o
1 -2 0 14.59 17.07 3.10 o
1 2 1 24.21 22.66 0.95 o
-1 2 -2 31.99 38.17 3.17 o
-1 -4 3 11.67 15.18 5.31 o
-1 4 1 8.09 5.32 5.12 o
-1 -5 3 0.39 1.94 9.16 o
2 -1 0 2.61 2.99 0.51 o
-2 2 2 14.94 10.21 1.08 o
2 2 2 1.55 1.24 0.80 o
-2 2 -3 4.24 10.32 2.12 o
2 3 -2 2.16 2.69 1.40 o
-2 3 1 4.73 4.33 1.45 o
2 -3 0 0.12 0.82 1.13 o
2 3 1 0.45 0.69 1.26 o
-2 3 -3 7.79 7.99 1.88 o
-2 -4 3 6.80 8.44 6.13 o
-2 -4 -1 3.25 6.45 5.30 o
-2 -4 -2 3.97 4.57 4.25 o
-2 5 2 2.54 2.09 5.03 o
2 -6 -1 0.47 -0.13 7.73 o
3 0 0 12.03 12.67 1.43 o
3 1 -1 1.15 0.81 0.51 o
3 1 1 10.97 10.65 0.89 o
3 2 -2 12.00 11.10 1.06 o
3 2 2 4.52 6.66 0.97 o
3 3 -3 12.88 10.69 2.53 o
3 3 -2 6.23 3.92 1.32 o
3 3 -1 4.94 4.25 1.35 o
3 3 0 4.78 3.46 1.36 o
3 3 1 1.17 0.92 1.44 o
3 -3 2 2.58 2.84 1.53 o
3 -3 3 8.94 7.03 2.00 o
3 4 -3 1.28 3.24 3.33 o
3 4 -2 28.63 23.83 2.15 o
3 4 -1 20.13 16.12 1.76 o
3 4 0 1.01 2.26 1.92 o
3 4 1 14.98 15.80 2.10 o
-3 4 -2 0.03 2.05 2.31 o
-3 4 -3 6.91 4.86 4.01 o
-3 5 2 8.18 8.99 6.30 o
-3 -5 -1 3.26 5.86 6.64 o
-3 -5 -2 6.65 5.42 9.33 o
3 -6 0 8.08 4.63 13.45 o
4 1 -1 0.74 0.25 0.66 o
-4 1 -3 3.80 2.82 1.48 o
4 2 -2 0.47 -0.19 1.02 o
4 2 -1 11.32 13.89 1.13 o
4 2 0 2.22 3.18 1.05 o
-4 -2 -1 23.24 27.15 2.72 o
-4 -2 -3 21.18 24.74 2.36 o
4 3 -3 1.19 0.88 3.98 o
4 3 -2 4.26 3.13 1.69 o
4 3 -1 0.91 0.28 1.74 o
4 3 0 16.58 15.62 2.05 o
4 3 1 0.07 -0.21 1.85 o
-4 3 -3 1.44 0.43 2.68 o
4 4 -3 4.15 3.51 4.87 o
4 -4 -1 1.49 0.51 2.54 o
4 -4 0 9.09 11.22 4.28 o
4 -4 1 22.37 27.30 4.74 o
-4 4 -2 0.96 0.90 4.14 o
4 -4 3 17.99 17.47 3.63 o
-4 -5 0 11.84 10.48 11.11 o
-4 5 -1 1.02 0.02 9.32 o
4 5 2 0.54 -0.64 5.01 o
5 0 -2 2.82 2.89 1.62 o
5 0 2 1.52 5.25 2.35 o
5 -1 -2 9.35 9.07 2.38 o
5 -1 -1 17.57 12.97 1.26 o
5 -1 0 7.36 8.87 1.41 o
5 1 1 0.00 1.21 1.83 o
5 1 2 0.46 1.26 1.95 o
5 -1 3 2.23 -1.33 3.22 o
5 2 -1 9.38 10.65 3.51 o
-5 2 0 14.28 14.52 3.01 o
5 -2 3 1.15 -2.25 6.23 o
5 -3 -2 3.76 -2.51 5.55 o
-5 3 -3 5.84 8.52 4.22 o
-5 4 -3 0.23 2.37 6.60 o
-5 -5 -1 0.16 4.58 8.71 o
6 0 -2 8.62 5.10 1.94 o
6 0 2 190.08 229.15 3.76 o
6 2 2 0.02 3.86 5.93 o
6 4 2 0.45 7.87 6.48 o
6 5 1 0.59 3.91 7.61 o
-7 0 0 76.92 95.22 3.15 o
-7 0 -2 47.50 55.61 2.94 o
8 0 -2 1.43 2.06 4.57 o
8 0 0 2.11 1.33 3.50 o
-8 0 -2 15.62 18.25 4.47 o
8 -1 -2 6.63 0.27 4.16 o
8 2 -2 0.93 -0.78 9.25 o
-8 2 1 1.35 5.06 5.51 o
9 0 0 1.37 12.62 9.32 o
-9 0 -2 0.36 1.34 9.83 o
9 1 -1 1.46 1.84 4.23 o
9 2 -1 0.02 3.21 5.61 o
10 0 0 0.49 -0.35 14.40 o
10 -1 0 1.10 -0.53 7.83 o