#------------------------------------------------------------------------------
#$Date: 2020-01-16 07:11:11 +0200 (Thu, 16 Jan 2020) $
#$Revision: 246904 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108579.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_2108579
_cell_angle_alpha                90.000
_cell_angle_beta                 96.048
_cell_angle_gamma                90.000
_cell_length_a                   6.3410
_cell_length_b                   5.1594
_cell_length_c                   24.5209
_exptl_crystal_F_000             352.00
_reflns_d_resolution_high        0.7965
_cod_data_source_file            lo5062BZC_a5sup7.hkl
_cod_data_source_block           BZC_a5
_shelx_title                     ' final_a.res in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            60.00
_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
3 0 0 3213.22 3493.83 15.00 o
4 0 0 5.38 5.22 0.83 o
5 0 0 137.54 141.56 5.69 o
6 0 0 23.48 25.10 3.88 o
1 1 0 1974.53 1837.62 9.55 o
2 1 0 83.80 76.26 1.35 o
3 1 0 7.51 6.87 0.47 o
4 1 0 63.48 60.47 1.97 o
5 1 0 73.13 74.50 2.67 o
6 1 0 6.22 5.67 1.41 o
7 1 0 0.02 0.33 2.16 o
0 2 0 54.69 44.10 1.65 o
1 2 0 468.03 516.93 4.00 o
2 2 0 0.32 -0.29 0.31 o
3 2 0 525.60 558.15 5.32 o
4 2 0 528.11 551.39 6.52 o
5 2 0 23.19 23.39 2.12 o
6 2 0 84.63 68.62 10.98 o
1 3 0 13.78 14.01 0.93 o
2 3 0 0.39 1.08 0.47 o
3 3 0 335.96 371.62 5.32 o
4 3 0 404.08 400.27 6.58 o
5 3 0 14.61 11.24 6.54 o
6 3 0 72.53 78.66 8.46 o
0 4 0 8.48 8.27 1.52 o
1 4 0 21.31 21.73 1.41 o
2 4 0 36.16 33.28 2.10 o
3 4 0 34.48 37.26 2.67 o
4 4 0 0.50 0.84 1.36 o
5 4 0 13.50 20.18 6.26 o
6 4 0 21.97 20.05 7.67 o
1 5 0 135.15 144.22 5.90 o
2 5 0 141.11 128.72 7.70 o
3 5 0 5.09 3.84 1.85 o
4 5 0 20.82 28.79 4.46 o
5 5 0 1.05 16.11 10.38 o
1 6 0 38.12 36.56 11.50 o
-7 1 1 0.09 3.32 2.03 o
-6 1 1 12.76 12.68 1.53 o
-5 1 1 146.77 143.13 3.44 o
-4 1 1 274.34 262.90 3.95 o
-3 1 1 589.57 592.30 4.11 o
-2 1 1 269.40 236.77 2.49 o
-1 1 1 3600.42 3538.93 13.50 o
0 1 1 2389.04 2195.81 14.78 o
1 1 1 117.23 141.44 2.57 o
2 1 1 38.80 36.65 1.00 o
3 1 1 287.88 298.99 3.40 o
4 1 1 0.04 -0.50 0.55 o
5 1 1 9.43 10.29 1.20 o
6 1 1 190.01 160.36 39.41 o
-7 2 1 0.72 0.77 3.50 o
-6 2 1 212.15 231.89 11.27 o
-5 2 1 7.13 5.81 1.03 o
-4 2 1 1.88 1.10 0.55 o
-3 2 1 27.95 29.69 1.23 o
-2 2 1 251.55 256.10 2.72 o
-1 2 1 60.07 65.39 1.50 o
0 2 1 512.86 516.77 4.23 o
1 2 1 0.86 0.96 0.29 o
2 2 1 91.10 99.09 1.90 o
3 2 1 0.15 0.26 0.47 o
4 2 1 232.96 256.81 5.09 o
5 2 1 7.22 8.38 2.12 o
-6 3 1 57.57 60.06 6.31 o
-5 3 1 22.83 22.88 2.19 o
-4 3 1 649.74 694.12 8.10 o
-3 3 1 30.18 29.24 1.49 o
-2 3 1 395.93 372.99 4.25 o
-1 3 1 483.34 537.47 5.84 o
0 3 1 4.40 5.31 0.57 o
1 3 1 109.06 111.48 2.75 o
2 3 1 75.99 84.24 2.51 o
3 3 1 479.90 524.73 7.13 o
4 3 1 19.11 20.81 1.89 o
5 3 1 19.89 14.33 7.02 o
6 3 1 116.59 137.09 19.01 o
-6 4 1 4.15 -2.34 6.24 o
-5 4 1 3.31 3.14 2.54 o
-4 4 1 6.19 4.59 1.32 o
-3 4 1 0.00 -0.04 0.99 o
-2 4 1 0.42 -0.26 0.89 o
-1 4 1 32.17 26.56 1.64 o
0 4 1 174.83 152.07 4.34 o
1 4 1 0.09 0.02 0.69 o
2 4 1 43.07 42.32 2.53 o
3 4 1 215.31 214.14 7.92 o
4 4 1 3.10 5.13 1.79 o
6 4 1 3.51 -4.52 6.24 o
-4 5 1 1.01 -2.87 5.29 o
-3 5 1 1.28 1.90 1.78 o
-2 5 1 84.02 78.63 4.98 o
-1 5 1 32.30 30.74 2.58 o
0 5 1 9.41 7.67 1.53 o
1 5 1 7.57 5.91 1.34 o
2 5 1 59.64 59.83 5.85 o
3 5 1 6.28 4.65 2.02 o
4 5 1 7.73 7.06 3.29 o
5 5 1 0.51 4.73 14.69 o
-2 6 1 1.04 -4.83 9.34 o
-1 6 1 12.98 21.42 6.49 o
0 6 1 13.45 11.81 3.29 o
1 6 1 0.34 3.33 2.67 o
-7 0 2 0.05 0.68 3.22 o
-6 0 2 93.43 116.54 7.70 o
-5 0 2 138.31 131.13 5.28 o
-4 0 2 1432.52 1399.60 12.58 o
-3 0 2 56.87 48.19 1.85 o
-2 0 2 484.06 485.05 5.35 o
2 0 2 330.44 295.73 27.95 o
4 0 2 133.63 123.59 4.41 o
5 0 2 8.48 5.29 2.34 o
-7 1 2 18.91 12.88 4.75 o
-6 1 2 7.74 5.54 1.15 o
-5 1 2 1.46 1.74 0.59 o
-4 1 2 182.31 177.05 3.28 o
-3 1 2 67.66 70.13 1.71 o
-2 1 2 361.64 341.40 3.09 o
-1 1 2 630.03 613.57 6.00 o
0 1 2 3579.68 3249.49 39.16 o
1 1 2 576.01 569.50 7.74 o
2 1 2 176.37 180.64 6.06 o
3 1 2 862.83 1052.57 17.15 o
4 1 2 3.74 3.69 0.91 o
5 1 2 24.03 21.92 4.04 o
6 1 2 2.68 -0.31 2.78 o
-7 2 2 33.39 21.57 5.82 o
-6 2 2 26.13 27.05 2.61 o
-5 2 2 10.84 9.99 1.29 o
-4 2 2 108.74 108.27 3.02 o
-3 2 2 95.22 87.24 2.16 o
-2 2 2 0.72 0.75 0.26 o
-1 2 2 279.39 324.58 3.40 o
0 2 2 281.58 273.52 3.61 o
1 2 2 155.22 170.72 2.91 o
2 2 2 166.99 191.29 4.35 o
3 2 2 12.77 12.46 1.13 o
4 2 2 33.85 33.12 3.50 o
5 2 2 29.68 16.82 5.87 o
-7 3 2 50.09 61.64 95.19 o
-6 3 2 1.10 2.22 2.98 o
-5 3 2 10.07 8.79 1.47 o
-4 3 2 7.04 9.46 1.11 o
-3 3 2 30.73 31.65 1.68 o
-2 3 2 93.96 101.06 2.27 o
-1 3 2 3.92 4.27 0.59 o
0 3 2 838.48 881.66 15.06 o
1 3 2 74.06 72.66 2.43 o
2 3 2 3.05 4.29 0.74 o
3 3 2 214.94 229.96 15.02 o
4 3 2 3.49 3.88 1.37 o
5 3 2 44.42 39.40 9.16 o
-5 4 2 11.55 13.06 2.64 o
-4 4 2 31.34 29.14 2.73 o
-3 4 2 75.41 74.93 4.18 o
-2 4 2 11.46 11.47 1.56 o
-1 4 2 0.63 0.14 0.69 o
0 4 2 1.28 0.32 0.80 o
1 4 2 18.01 18.24 1.85 o
2 4 2 185.11 202.29 18.55 o
3 4 2 226.43 239.50 8.94 o
4 4 2 1.53 1.14 2.68 o
5 4 2 53.29 36.79 28.39 o
-4 5 2 1.07 6.81 4.55 o
-3 5 2 52.81 67.32 6.85 o
-2 5 2 10.57 13.16 3.10 o
-1 5 2 2.01 0.45 2.27 o
0 5 2 1.64 3.29 1.54 o
1 5 2 9.54 10.10 2.31 o
2 5 2 102.10 106.25 8.04 o
3 5 2 0.16 -0.46 2.07 o
4 5 2 2.59 9.67 4.98 o
-2 6 2 4.56 9.90 10.98 o
-1 6 2 32.32 23.41 5.47 o
0 6 2 0.06 2.92 2.44 o
1 6 2 26.00 18.67 3.61 o
2 6 2 29.53 34.20 9.49 o
-6 1 3 0.62 1.03 1.12 o
-5 1 3 21.66 21.85 1.39 o
-4 1 3 83.93 88.20 2.46 o
-3 1 3 36.12 32.00 1.20 o
-2 1 3 233.43 216.47 3.23 o
-1 1 3 65.42 65.59 5.29 o
2 1 3 37.09 36.35 5.58 o
3 1 3 435.76 421.32 47.17 o
4 1 3 94.85 61.28 19.60 o
-7 2 3 17.52 16.87 3.98 o
-6 2 3 15.57 18.24 2.22 o
-5 2 3 33.89 37.12 2.52 o
-4 2 3 231.86 234.83 5.38 o
-3 2 3 15.11 17.39 1.20 o
-2 2 3 65.66 68.66 1.60 o
-1 2 3 1904.88 2141.11 11.56 o
0 2 3 333.00 308.72 5.83 o
1 2 3 311.15 302.22 6.46 o
2 2 3 67.42 76.30 3.57 o
3 2 3 34.86 39.20 3.38 o
4 2 3 9.78 7.12 2.03 o
5 2 3 33.17 27.70 4.21 o
-7 3 3 43.86 17.41 21.90 o
-6 3 3 50.99 50.24 5.05 o
-5 3 3 0.26 0.63 1.34 o
-4 3 3 230.87 254.37 6.26 o
-3 3 3 158.73 182.26 4.28 o
-2 3 3 2.13 1.87 0.56 o
-1 3 3 293.87 326.40 6.05 o
0 3 3 162.70 160.43 4.82 o
1 3 3 29.31 28.38 2.24 o
2 3 3 8.49 7.94 1.64 o
3 3 3 62.29 62.40 4.10 o
4 3 3 101.47 115.28 7.68 o
-6 4 3 10.92 28.31 16.42 o
-4 4 3 7.28 2.93 2.30 o
-3 4 3 5.16 4.68 1.79 o
-2 4 3 0.15 0.37 1.69 o
-1 4 3 27.91 32.62 2.49 o
0 4 3 4.75 6.28 2.27 o
1 4 3 0.02 0.21 1.08 o
2 4 3 47.67 47.83 4.20 o
3 4 3 23.98 27.30 4.71 o
4 4 3 7.55 5.38 2.83 o
-4 5 3 9.97 9.87 4.76 o
-3 5 3 21.69 24.78 4.10 o
-2 5 3 0.19 0.98 1.72 o
-1 5 3 44.23 38.34 4.03 o
0 5 3 31.53 33.24 3.48 o
1 5 3 7.66 7.81 2.18 o
2 5 3 330.62 362.55 73.02 o
3 5 3 3.70 0.60 5.85 o
-2 6 3 1.96 0.49 6.26 o
-1 6 3 5.69 7.26 4.48 o
0 6 3 6.03 -0.96 3.92 o
1 6 3 0.45 1.29 3.56 o
-6 0 4 19.84 14.97 3.33 o
-5 0 4 93.45 100.45 4.90 o
-4 0 4 423.76 429.21 7.93 o
-3 0 4 140.10 157.11 4.17 o
-7 1 4 12.57 11.41 3.54 o
-6 1 4 2.96 1.92 1.34 o
-5 1 4 142.10 160.72 4.22 o
-4 1 4 359.45 338.64 5.55 o
-3 1 4 0.67 0.62 0.45 o
-2 1 4 28.15 21.38 3.20 o
-6 2 4 127.39 130.42 15.66 o
-5 2 4 125.10 116.74 5.34 o
-4 2 4 71.78 64.18 3.26 o
-3 2 4 242.02 233.97 4.71 o
-2 2 4 286.12 256.30 4.87 o
-1 2 4 38.77 42.21 2.19 o
0 2 4 54.43 55.13 6.94 o
2 2 4 121.92 110.43 11.83 o
-6 3 4 23.94 31.05 3.54 o
-5 3 4 3.27 3.30 1.65 o
-4 3 4 245.20 251.22 6.93 o
-3 3 4 1.32 2.10 1.04 o
-2 3 4 0.23 -0.03 0.96 o
0 3 4 0.32 0.17 0.61 o
1 3 4 0.70 0.59 0.95 o
2 3 4 153.17 142.34 8.45 o
3 3 4 6.97 5.48 2.73 o
-5 4 4 0.79 2.09 6.39 o
-4 4 4 76.35 90.51 6.86 o
-3 4 4 0.48 0.81 1.84 o
-2 4 4 59.66 56.85 4.98 o
-1 4 4 145.18 142.93 6.65 o
0 4 4 53.91 51.52 4.20 o
1 4 4 72.39 77.65 5.28 o
2 4 4 27.16 24.76 4.29 o
-4 5 4 0.18 -8.46 8.33 o
-3 5 4 164.34 147.92 12.30 o
-2 5 4 0.24 -0.30 3.10 o
-1 5 4 0.05 -1.00 1.91 o
0 5 4 1.93 2.24 1.94 o
1 5 4 0.99 -3.47 2.67 o
-5 1 5 265.20 254.92 8.08 o
-4 1 5 43.81 41.49 2.92 o
-5 2 5 374.15 417.60 11.91 o
-4 2 5 3.08 0.61 1.11 o
-3 2 5 22.06 20.94 1.99 o
-5 3 5 16.73 17.87 3.27 o
-4 3 5 303.31 267.41 9.02 o
-3 3 5 0.12 -1.49 1.56 o
-2 3 5 67.55 64.33 3.32 o
-1 3 5 6.92 7.08 1.67 o
-4 4 5 31.26 33.84 6.18 o
-3 4 5 18.96 23.28 3.35 o
-2 4 5 155.95 163.56 13.32 o
-1 4 5 2.50 -1.00 2.43 o
0 4 5 19.06 15.23 3.91 o