#------------------------------------------------------------------------------
#$Date: 2020-01-16 07:11:11 +0200 (Thu, 16 Jan 2020) $
#$Revision: 246904 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/85/2108578.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_2108578
_cell_angle_alpha                90.000
_cell_angle_beta                 96.246
_cell_angle_gamma                90.000
_cell_length_a                   6.3679
_cell_length_b                   5.1671
_cell_length_c                   24.5795
_exptl_crystal_F_000             352.00
_reflns_d_resolution_high        0.7952
_cod_data_source_file            lo5062BZC_a4sup6.hkl
_cod_data_source_block           BZC_a4
_shelx_title                     ' 1_a.res in P2(1)/c'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            60.79
_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 3312.65 3438.92 14.06 o
4 0 0 8.57 5.98 0.80 o
5 0 0 147.60 144.77 5.54 o
6 0 0 19.26 23.71 3.12 o
7 0 0 141.10 115.97 47.87 o
1 1 0 1915.61 1841.52 9.01 o
2 1 0 82.62 79.30 1.29 o
3 1 0 6.43 5.62 0.44 o
4 1 0 57.59 56.34 1.83 o
5 1 0 72.88 72.02 2.45 o
6 1 0 6.55 5.75 1.36 o
7 1 0 0.00 -0.14 4.24 o
0 2 0 55.42 50.02 1.65 o
1 2 0 432.96 494.82 3.66 o
2 2 0 1.23 0.23 0.34 o
3 2 0 527.93 558.05 5.02 o
4 2 0 520.93 545.03 6.07 o
5 2 0 21.98 20.25 1.95 o
6 2 0 78.36 70.61 9.18 o
7 2 0 18.64 8.38 9.58 o
1 3 0 9.83 12.06 0.86 o
2 3 0 0.44 0.57 0.49 o
3 3 0 319.68 348.75 7.14 o
4 3 0 381.43 376.21 6.11 o
5 3 0 13.16 8.42 6.95 o
6 3 0 63.35 63.34 6.97 o
0 4 0 13.37 12.35 1.63 o
1 4 0 18.93 23.69 1.38 o
2 4 0 31.48 31.06 1.94 o
3 4 0 44.84 39.41 2.61 o
4 4 0 0.40 1.08 1.59 o
5 4 0 10.82 4.66 3.00 o
6 4 0 22.84 24.59 8.27 o
1 5 0 134.89 131.85 5.71 o
2 5 0 135.19 125.41 7.38 o
3 5 0 4.38 2.77 1.89 o
4 5 0 20.79 24.79 4.60 o
5 5 0 1.13 7.09 6.42 o
1 6 0 35.19 27.73 17.98 o
2 6 0 47.28 54.55 11.76 o
-7 1 1 0.02 -0.70 2.17 o
-6 1 1 10.55 11.74 1.42 o
-5 1 1 140.13 136.38 3.19 o
-4 1 1 278.81 261.66 3.76 o
-3 1 1 595.03 603.76 4.67 o
-2 1 1 271.00 244.78 2.71 o
-1 1 1 3695.24 3577.47 12.01 o
0 1 1 2326.23 2212.41 13.79 o
1 1 1 125.30 140.41 2.42 o
2 1 1 36.23 36.50 0.95 o
3 1 1 313.21 312.66 3.28 o
4 1 1 0.22 -0.23 0.62 o
5 1 1 9.82 11.61 1.26 o
6 1 1 190.31 180.82 28.42 o
-7 2 1 1.46 2.05 3.03 o
-6 2 1 206.79 216.02 8.71 o
-5 2 1 6.96 3.37 1.15 o
-4 2 1 2.40 1.07 0.59 o
-3 2 1 26.00 28.95 1.17 o
-2 2 1 260.33 251.66 2.42 o
-1 2 1 63.41 74.46 1.51 o
0 2 1 501.78 491.77 3.81 o
1 2 1 2.16 1.74 0.32 o
2 2 1 95.95 92.12 1.71 o
3 2 1 0.00 0.40 0.49 o
4 2 1 238.18 240.40 4.64 o
5 2 1 6.37 6.58 1.56 o
6 2 1 0.53 -0.94 2.50 o
-6 3 1 49.32 50.23 6.60 o
-5 3 1 23.66 21.15 2.14 o
-4 3 1 694.59 687.59 7.53 o
-3 3 1 26.34 27.98 1.40 o
-2 3 1 379.95 370.37 3.99 o
-1 3 1 496.10 526.33 5.40 o
0 3 1 1.36 3.27 0.48 o
1 3 1 104.03 110.57 2.53 o
2 3 1 76.54 77.94 2.25 o
3 3 1 478.96 528.10 6.49 o
4 3 1 15.70 16.83 1.64 o
5 3 1 16.95 14.67 4.20 o
6 3 1 111.55 119.84 10.83 o
-6 4 1 3.40 3.78 5.75 o
-5 4 1 3.71 0.86 2.74 o
-4 4 1 5.00 5.64 1.56 o
-3 4 1 0.01 1.89 1.21 o
-2 4 1 0.29 -0.37 0.98 o
-1 4 1 30.11 21.44 1.42 o
0 4 1 147.51 146.32 4.00 o
1 4 1 0.25 -0.03 0.73 o
2 4 1 38.22 38.67 2.14 o
3 4 1 219.41 200.37 6.57 o
4 4 1 0.87 1.86 1.80 o
5 4 1 0.00 2.83 8.92 o
-4 5 1 0.35 -1.60 4.27 o
-3 5 1 1.40 0.94 1.97 o
-2 5 1 67.97 59.74 4.10 o
-1 5 1 30.69 30.57 2.40 o
0 5 1 10.72 7.02 1.42 o
1 5 1 6.15 4.81 1.39 o
2 5 1 56.75 55.64 5.27 o
3 5 1 7.72 6.39 2.27 o
4 5 1 7.10 5.63 3.27 o
-2 6 1 1.37 -1.62 13.13 o
-1 6 1 16.51 24.98 10.30 o
0 6 1 17.98 13.39 3.83 o
1 6 1 0.01 -1.26 3.35 o
2 6 1 0.09 -1.66 4.44 o
-8 0 2 9.27 14.79 14.98 o
-7 0 2 0.34 1.48 3.00 o
-6 0 2 93.48 105.52 5.42 o
-5 0 2 151.21 140.91 5.21 o
-4 0 2 1486.92 1454.41 10.61 o
-3 0 2 58.70 50.20 1.78 o
-2 0 2 461.53 484.41 5.00 o
2 0 2 364.06 336.57 22.72 o
3 0 2 537.63 620.08 8.90 o
4 0 2 125.84 119.41 4.13 o
5 0 2 7.86 5.23 2.26 o
-7 1 2 13.55 20.32 5.19 o
-6 1 2 8.23 7.45 1.28 o
-5 1 2 0.49 0.31 0.68 o
-4 1 2 198.98 183.68 3.18 o
-3 1 2 74.45 69.59 1.37 o
-2 1 2 326.86 325.94 2.81 o
-1 1 2 631.24 614.93 6.01 o
0 1 2 3566.43 3347.80 35.92 o
1 1 2 576.98 552.41 7.57 o
2 1 2 190.66 179.84 6.01 o
3 1 2 989.68 1049.44 8.74 o
4 1 2 4.03 3.47 0.87 o
5 1 2 22.08 21.83 3.99 o
6 1 2 0.38 1.52 2.78 o
-7 2 2 32.55 31.37 4.50 o
-6 2 2 22.31 18.77 2.03 o
-5 2 2 14.41 13.03 1.51 o
-4 2 2 89.03 97.69 2.56 o
-3 2 2 82.75 84.92 2.01 o
-2 2 2 0.74 1.21 0.30 o
0 2 2 294.81 283.43 3.21 o
1 2 2 160.04 158.21 3.84 o
2 2 2 166.59 174.08 2.96 o
3 2 2 12.27 10.38 0.98 o
4 2 2 34.90 33.05 2.71 o
5 2 2 26.33 16.55 3.92 o
-7 3 2 47.65 35.49 44.71 o
-6 3 2 1.41 -0.89 2.38 o
-5 3 2 7.64 8.64 1.53 o
-4 3 2 7.80 12.90 1.17 o
-3 3 2 32.13 35.39 1.72 o
-2 3 2 85.95 91.66 2.05 o
-1 3 2 8.06 8.38 0.82 o
0 3 2 827.03 955.69 22.24 o
1 3 2 79.24 65.58 2.25 o
2 3 2 2.43 3.56 0.71 o
3 3 2 217.18 203.53 12.87 o
4 3 2 6.58 4.72 1.43 o
5 3 2 45.06 49.44 6.29 o
-6 4 2 0.54 -14.41 38.42 o
-5 4 2 11.05 19.64 3.53 o
-4 4 2 31.27 29.57 2.58 o
-3 4 2 69.13 64.22 3.45 o
-2 4 2 9.23 7.23 1.19 o
-1 4 2 0.14 -0.30 0.80 o
0 4 2 2.78 1.38 0.87 o
1 4 2 19.30 16.86 1.44 o
2 4 2 177.65 197.52 20.12 o
3 4 2 207.06 203.29 8.00 o
4 4 2 2.46 1.59 3.26 o
5 4 2 47.55 25.41 33.57 o
-4 5 2 0.67 2.16 5.46 o
-3 5 2 50.44 59.12 6.27 o
-2 5 2 15.02 12.79 3.16 o
-1 5 2 2.29 0.90 1.77 o
0 5 2 2.35 2.60 1.76 o
1 5 2 6.43 3.76 1.86 o
2 5 2 81.69 88.54 7.61 o
3 5 2 0.95 -0.97 2.59 o
4 5 2 2.77 -2.43 6.48 o
-2 6 2 4.93 -4.36 11.62 o
-1 6 2 30.36 26.71 6.62 o
0 6 2 0.05 -1.28 3.43 o
1 6 2 26.33 20.01 4.87 o
2 6 2 29.78 38.97 10.03 o
-7 1 3 19.10 11.74 2.71 o
-6 1 3 0.38 1.17 1.12 o
-5 1 3 23.91 21.02 1.34 o
-4 1 3 79.48 84.68 2.28 o
-3 1 3 34.29 30.99 1.12 o
-2 1 3 220.61 219.92 2.84 o
-1 1 3 52.93 62.35 5.08 o
2 1 3 31.57 36.76 3.31 o
3 1 3 463.73 498.07 9.14 o
4 1 3 99.39 96.31 5.42 o
-7 2 3 16.35 18.18 4.04 o
-6 2 3 16.96 18.20 2.14 o
-5 2 3 39.91 41.09 2.53 o
-4 2 3 226.12 220.07 4.89 o
-3 2 3 16.04 20.92 1.18 o
-2 2 3 65.25 59.54 1.39 o
-1 2 3 1992.72 2073.14 11.77 o
0 2 3 306.87 307.38 5.17 o
1 2 3 296.37 280.04 5.63 o
3 2 3 34.23 38.51 3.11 o
4 2 3 13.20 10.49 3.07 o
-7 3 3 38.22 34.91 14.80 o
-6 3 3 45.73 48.13 4.83 o
-5 3 3 0.71 -0.53 1.42 o
-4 3 3 221.60 230.57 5.43 o
-3 3 3 154.96 167.73 3.89 o
-2 3 3 3.46 1.94 0.54 o
-1 3 3 286.80 312.01 5.43 o
0 3 3 132.17 139.75 6.19 o
1 3 3 31.78 28.52 2.11 o
2 3 3 4.05 5.61 1.31 o
3 3 3 55.44 49.55 3.37 o
4 3 3 106.20 111.01 6.78 o
-6 4 3 11.00 18.11 13.64 o
-5 4 3 4.03 13.02 3.82 o
-4 4 3 9.99 5.98 2.43 o
-3 4 3 2.45 0.59 1.90 o
-2 4 3 0.94 -0.84 2.24 o
-1 4 3 22.91 33.08 2.39 o
0 4 3 3.97 9.04 2.06 o
1 4 3 0.47 -0.35 0.94 o
2 4 3 49.80 43.42 3.53 o
3 4 3 35.59 35.30 5.72 o
4 4 3 7.44 6.50 3.26 o
-4 5 3 10.58 19.71 4.53 o
-3 5 3 19.61 27.07 4.32 o
-2 5 3 0.28 2.83 2.53 o
-1 5 3 38.62 34.69 3.54 o
0 5 3 26.56 28.46 3.26 o
1 5 3 5.41 7.12 2.21 o
2 5 3 315.59 317.73 42.70 o
3 5 3 4.85 3.40 5.04 o
-2 6 3 1.09 1.07 5.59 o
-1 6 3 6.60 9.14 8.18 o
0 6 3 4.50 7.63 6.35 o
1 6 3 0.20 -1.29 13.48 o
-6 0 4 19.22 15.03 2.30 o
-5 0 4 98.41 93.52 4.44 o
-4 0 4 439.22 440.00 8.67 o
-3 0 4 139.98 150.08 3.80 o
-7 1 4 14.60 22.38 4.16 o
-6 1 4 2.68 3.83 1.39 o
-5 1 4 150.07 156.92 4.33 o
-4 1 4 343.58 334.81 5.03 o
-3 1 4 0.94 1.21 0.48 o
-2 1 4 33.11 25.53 2.32 o
-7 2 4 22.86 11.86 3.64 o
-6 2 4 118.34 127.82 6.65 o
-5 2 4 110.84 110.55 4.70 o
-4 2 4 69.56 61.88 2.91 o
-3 2 4 220.92 217.16 4.23 o
-2 2 4 270.02 250.04 4.49 o
-1 2 4 41.21 40.66 2.07 o
0 2 4 40.95 63.87 7.34 o
-6 3 4 21.68 31.85 3.85 o
-5 3 4 3.47 4.22 1.63 o
-4 3 4 234.19 240.61 7.00 o
-3 3 4 0.00 3.08 1.03 o
-2 3 4 0.10 0.21 0.83 o
0 3 4 0.84 0.36 0.82 o
1 3 4 0.12 0.77 1.08 o
2 3 4 129.66 139.50 7.49 o
3 3 4 10.28 7.09 1.96 o
-5 4 4 1.10 2.58 4.49 o
-4 4 4 83.59 93.94 7.12 o
-3 4 4 1.68 1.30 2.13 o
-2 4 4 52.94 50.98 4.51 o
-1 4 4 124.94 125.18 11.47 o
0 4 4 53.45 54.43 4.10 o
1 4 4 59.10 62.08 4.37 o
2 4 4 32.58 29.28 4.37 o
-4 5 4 0.75 6.44 6.78 o
-3 5 4 135.57 126.91 10.56 o
-2 5 4 0.42 0.68 3.10 o
-1 5 4 0.86 -0.98 2.60 o
0 5 4 0.96 5.94 2.88 o
1 5 4 0.49 4.02 4.30 o
-6 1 5 5.83 2.27 2.29 o
-5 1 5 270.66 256.60 8.40 o
-4 1 5 46.57 39.01 2.69 o
-6 2 5 6.57 19.77 5.34 o
-5 2 5 373.10 439.24 11.91 o
-4 2 5 5.02 1.21 1.18 o
-3 2 5 24.80 24.62 2.23 o
-5 3 5 13.92 12.70 4.72 o
-4 3 5 285.97 291.45 9.43 o
-3 3 5 0.03 0.48 1.63 o
-2 3 5 63.44 63.16 3.15 o
-1 3 5 11.47 7.87 1.90 o
-4 4 5 26.48 25.85 6.85 o
-2 4 5 166.72 161.03 10.47 o
-1 4 5 1.70 0.47 1.80 o
0 4 5 14.61 18.14 4.88 o