#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:28:35 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181865 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/95/2019591.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2019591
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   3.7492
_cell_length_b                   10.2864
_cell_length_c                   17.2379
_exptl_crystal_F_000             320.00
_reflns_d_resolution_high        0.8403
_cod_data_source_file            sk3544Isup4.hkl
_cod_data_source_block           I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' DABNO2 in P2(1)2(1)2(1)'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            94.66
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
2 0 0 37.36 37.94 1.16 o
1 1 0 8959.76 7873.82 174.30 o
2 1 0 77.30 76.13 1.48 o
3 1 0 1.08 0.62 0.52 o
0 2 0 8009.66 8105.32 176.56 o
1 2 0 6859.38 6381.49 94.66 o
2 2 0 14.78 14.58 0.73 o
3 2 0 32.50 31.63 2.00 o
4 2 0 0.43 1.49 2.45 o
1 3 0 30.23 27.27 0.83 o
2 3 0 68.96 64.97 2.28 o
3 3 0 137.77 135.61 10.13 o
4 3 0 8.24 3.94 3.15 o
0 4 0 2056.61 2191.29 46.90 o
1 4 0 73.85 77.71 1.86 o
2 4 0 0.92 1.00 0.91 o
3 4 0 145.81 141.52 8.74 o
4 4 0 30.32 25.76 5.34 o
1 5 0 72.60 67.72 2.01 o
2 5 0 51.68 50.69 1.83 o
3 5 0 47.65 52.13 5.03 o
4 5 0 116.41 102.54 17.08 o
0 6 0 15.25 12.27 1.81 o
1 6 0 275.40 287.08 7.31 o
2 6 0 0.49 0.17 0.84 o
3 6 0 45.09 45.03 3.64 o
1 7 0 1.56 1.19 0.98 o
2 7 0 30.29 27.70 1.86 o
3 7 0 0.33 -0.38 1.70 o
0 8 0 34.21 38.84 6.13 o
1 8 0 0.46 -0.89 1.04 o
2 8 0 49.32 47.93 2.94 o
3 8 0 0.20 -0.46 1.96 o
1 9 0 56.13 54.87 3.43 o
2 9 0 5.94 3.35 1.54 o
3 9 0 5.46 6.41 2.79 o
0 10 0 113.88 110.44 6.46 o
1 10 0 7.95 7.49 1.82 o
2 10 0 22.11 19.71 2.61 o
1 11 0 15.97 15.68 2.77 o
0 12 0 3.49 7.20 3.44 o
1 0 1 251.42 244.18 3.36 o
2 0 1 47.30 51.31 1.02 o
3 0 1 35.29 37.46 1.56 o
-3 1 1 0.55 0.25 0.63 o
-2 1 1 696.88 698.21 9.19 o
-1 1 1 3791.52 3539.11 43.94 o
1 1 1 3792.90 3609.52 49.60 o
2 1 1 697.14 692.63 10.40 o
3 1 1 0.55 0.84 0.51 o
4 1 1 1.95 2.45 2.45 o
-3 2 1 9.65 9.36 0.93 o
-2 2 1 942.22 949.52 15.61 o
-1 2 1 2955.09 2825.28 40.44 o
0 2 1 466.45 474.67 13.76 o
1 2 1 2956.51 2817.14 36.66 o
2 2 1 942.75 951.72 17.99 o
3 2 1 9.65 7.25 1.46 o
4 2 1 0.39 1.84 2.98 o
-4 3 1 2.37 2.45 2.98 o
-3 3 1 193.41 192.52 8.97 o
-2 3 1 956.31 921.28 16.42 o
-1 3 1 385.95 374.11 5.85 o
0 3 1 155.89 160.96 3.77 o
1 3 1 386.19 369.30 5.25 o
2 3 1 956.93 940.94 19.22 o
3 3 1 193.55 187.58 13.44 o
4 3 1 2.37 1.75 2.89 o
-4 4 1 33.89 38.64 6.40 o
-3 4 1 106.82 100.83 5.43 o
-2 4 1 654.99 662.78 14.46 o
-1 4 1 426.87 444.10 8.24 o
0 4 1 2.31 2.83 0.52 o
1 4 1 427.34 436.00 7.38 o
2 4 1 655.26 646.90 23.60 o
3 4 1 106.73 110.75 6.89 o
4 4 1 33.94 40.13 6.66 o
-4 5 1 6.40 5.98 2.84 o
-3 5 1 154.90 155.12 4.95 o
-2 5 1 25.01 24.92 1.38 o
-1 5 1 4.87 3.46 0.78 o
0 5 1 9.23 13.40 1.19 o
1 5 1 4.84 3.76 0.68 o
2 5 1 25.04 22.88 2.75 o
3 5 1 154.88 151.78 8.20 o
4 5 1 6.38 5.27 2.76 o
-3 6 1 28.62 26.94 2.56 o
-2 6 1 10.79 9.55 1.20 o
-1 6 1 122.86 136.26 5.08 o
0 6 1 103.22 116.24 3.56 o
1 6 1 123.03 129.51 3.40 o
2 6 1 10.80 8.75 1.18 o
3 6 1 28.58 31.97 2.36 o
-3 7 1 11.67 10.80 2.35 o
-2 7 1 60.45 63.71 2.65 o
-1 7 1 12.15 16.00 1.79 o
0 7 1 70.33 76.10 2.96 o
1 7 1 12.15 13.39 1.30 o
2 7 1 60.28 61.59 2.84 o
3 7 1 11.64 14.53 2.90 o
-3 8 1 12.31 10.39 2.83 o
-2 8 1 50.92 51.41 2.81 o
-1 8 1 54.48 57.01 3.14 o
0 8 1 21.83 19.31 1.77 o
1 8 1 54.41 54.74 2.46 o
2 8 1 50.87 55.68 3.46 o
3 8 1 12.30 10.50 2.96 o
-3 9 1 34.91 36.57 4.34 o
-2 9 1 6.41 6.88 1.64 o
-1 9 1 4.50 3.13 1.59 o
0 9 1 1.81 0.58 1.43 o
1 9 1 4.50 3.69 1.42 o
2 9 1 6.40 5.07 1.99 o
3 9 1 34.90 35.17 3.89 o
-2 10 1 15.85 14.59 2.11 o
-1 10 1 6.57 7.82 1.87 o
0 10 1 5.76 5.92 1.70 o
1 10 1 6.55 9.10 1.82 o
2 10 1 15.87 16.22 2.71 o
-1 11 1 2.05 1.32 1.58 o
0 11 1 9.14 9.05 2.04 o
1 11 1 2.06 2.40 2.23 o
0 12 1 0.78 3.00 2.45 o
1 0 2 0.17 -0.15 0.20 o
2 0 2 108.47 107.95 1.74 o
3 0 2 64.19 65.22 1.86 o
4 0 2 0.89 3.77 4.56 o
-3 1 2 53.43 52.79 1.75 o
-2 1 2 245.39 248.23 4.20 o
-1 1 2 688.59 661.07 9.61 o
0 1 2 394.91 342.08 4.67 o
1 1 2 689.05 665.93 9.37 o
2 1 2 245.48 249.32 3.81 o
3 1 2 53.43 50.68 2.45 o
4 1 2 27.70 32.42 5.34 o
-3 2 2 49.70 49.22 2.11 o
-2 2 2 9.87 11.62 0.66 o
-1 2 2 373.08 358.14 4.90 o
0 2 2 426.72 412.10 6.75 o
1 2 2 372.71 360.10 5.45 o
2 2 2 9.90 12.89 0.94 o
3 2 2 49.76 47.55 3.75 o
4 2 2 11.80 12.62 3.77 o
-4 3 2 20.39 21.12 4.56 o
-3 3 2 110.97 108.11 5.13 o
-2 3 2 707.40 722.44 16.18 o
-1 3 2 397.96 416.58 7.19 o
0 3 2 881.01 859.81 26.11 o
1 3 2 398.24 408.59 6.04 o
2 3 2 707.91 666.06 31.09 o
3 3 2 111.08 111.58 7.34 o
4 3 2 20.37 25.58 5.17 o
-4 4 2 62.04 63.77 4.63 o
-3 4 2 4.95 4.85 1.55 o
-2 4 2 63.99 60.16 1.92 o
-1 4 2 177.68 184.91 3.90 o
0 4 2 242.03 248.25 6.50 o
1 4 2 177.91 185.17 4.55 o
2 4 2 63.91 64.05 2.16 o
3 4 2 5.00 5.76 2.96 o
4 4 2 62.14 67.37 8.32 o
-4 5 2 8.17 4.29 2.81 o
-3 5 2 180.04 176.48 5.60 o
-2 5 2 6.07 6.94 0.67 o
-1 5 2 197.39 205.97 4.79 o
0 5 2 732.14 796.71 23.11 o
1 5 2 197.51 202.93 4.46 o
2 5 2 6.09 6.20 0.74 o
3 5 2 180.29 175.85 12.98 o
4 5 2 8.18 6.88 2.98 o
-3 6 2 2.39 4.56 1.55 o
-2 6 2 55.17 53.38 2.80 o
-1 6 2 289.58 314.91 7.16 o
0 6 2 157.11 180.92 6.97 o
1 6 2 289.31 306.96 6.96 o
2 6 2 55.17 49.93 3.22 o
3 6 2 2.40 4.49 1.30 o
-3 7 2 15.98 12.85 2.17 o
-2 7 2 86.78 84.96 4.02 o
-1 7 2 32.19 30.39 2.10 o
0 7 2 113.90 140.91 6.83 o
1 7 2 32.19 32.86 1.99 o
2 7 2 86.78 84.33 4.93 o
3 7 2 16.05 15.46 1.94 o
-3 8 2 9.73 7.81 2.16 o
-2 8 2 21.71 23.86 2.06 o
-1 8 2 46.80 47.41 2.75 o
0 8 2 38.68 40.92 2.69 o
1 8 2 46.78 42.36 2.44 o
2 8 2 21.67 21.09 2.45 o
3 8 2 9.71 8.52 2.95 o
-2 9 2 20.36 21.29 2.22 o
-1 9 2 1.23 0.19 1.39 o
0 9 2 1.16 1.78 1.44 o
1 9 2 1.26 -0.85 1.25 o
2 9 2 20.39 21.68 2.74 o
-2 10 2 4.77 5.30 1.84 o
-1 10 2 19.94 18.72 2.28 o
0 10 2 22.81 19.57 2.24 o
1 10 2 19.90 21.24 2.20 o
2 10 2 4.78 4.15 2.19 o
-1 11 2 38.55 41.73 3.26 o
0 11 2 8.79 9.12 2.04 o
1 11 2 38.61 39.67 3.02 o
0 12 2 7.91 9.70 2.29 o
1 0 3 59.54 56.02 1.05 o
2 0 3 10.85 9.96 0.44 o
3 0 3 1.94 3.17 0.65 o
4 0 3 22.73 4.91 4.99 o
-4 1 3 17.64 23.57 4.91 o
-3 1 3 48.86 52.93 1.62 o
-2 1 3 163.52 168.60 2.58 o
-1 1 3 36.34 35.40 0.91 o
0 1 3 115.03 99.95 1.57 o
1 1 3 36.40 36.25 1.02 o
2 1 3 163.64 166.66 3.25 o
3 1 3 48.89 52.64 1.92 o
4 1 3 17.67 12.46 9.51 o
-4 2 3 19.34 26.02 5.26 o
-3 2 3 49.33 49.61 2.36 o
-2 2 3 2.20 1.90 0.41 o
-1 2 3 738.77 710.28 9.64 o
0 2 3 486.13 463.75 6.68 o
1 2 3 738.90 712.27 11.51 o
2 2 3 2.14 1.80 0.35 o
3 2 3 49.32 47.07 5.08 o
4 2 3 19.34 26.63 5.43 o
-4 3 3 33.64 43.63 6.92 o
-3 3 3 4.01 5.95 1.35 o
-2 3 3 126.02 130.55 2.96 o
-1 3 3 169.25 172.38 3.29 o
0 3 3 35.50 32.13 1.26 o
1 3 3 168.88 162.67 6.97 o
2 3 3 125.84 129.18 6.29 o
3 3 3 4.04 3.37 1.46 o
4 3 3 33.59 43.19 6.57 o
-4 4 3 35.80 34.54 3.59 o
-3 4 3 108.73 112.17 5.82 o
-2 4 3 17.12 18.94 0.88 o
-1 4 3 451.78 488.82 8.84 o
0 4 3 1171.84 1214.93 28.24 o
1 4 3 451.64 479.05 8.97 o
2 4 3 17.10 17.63 1.00 o
3 4 3 108.54 104.45 7.45 o
4 4 3 35.82 39.32 12.70 o
-4 5 3 24.59 27.95 4.24 o
-3 5 3 82.04 75.62 4.53 o
-2 5 3 61.50 62.88 1.91 o
-1 5 3 190.52 211.52 4.46 o
0 5 3 630.84 662.35 16.79 o
1 5 3 190.32 199.45 5.26 o
2 5 3 61.46 63.94 2.98 o
3 5 3 82.03 88.48 8.20 o
4 5 3 24.58 22.69 3.48 o
-3 6 3 42.05 39.66 3.00 o
-2 6 3 151.63 148.74 4.06 o
-1 6 3 83.80 79.54 2.84 o
0 6 3 263.00 300.33 6.94 o
1 6 3 83.90 75.17 3.34 o
2 6 3 151.57 145.71 6.24 o
3 6 3 42.11 42.12 5.68 o
-3 7 3 17.03 19.44 2.50 o
-2 7 3 101.14 93.81 3.33 o
-1 7 3 224.02 209.73 6.04 o
0 7 3 95.28 104.77 4.69 o
1 7 3 224.15 220.18 5.52 o
2 7 3 101.32 92.36 5.38 o
3 7 3 17.04 17.85 2.63 o
-3 8 3 3.19 5.18 2.00 o
-2 8 3 123.63 116.57 4.48 o
-1 8 3 79.49 71.05 3.28 o
0 8 3 425.77 449.64 14.12 o
1 8 3 79.50 73.14 3.33 o
2 8 3 123.85 110.80 7.18 o
3 8 3 3.19 5.57 1.76 o
-2 9 3 8.82 8.58 1.79 o
-1 9 3 236.12 235.21 10.00 o
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0 10 3 51.64 56.27 3.37 o
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1 11 3 12.12 10.07 2.10 o
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2 0 4 129.54 128.70 2.68 o
3 0 4 159.82 156.62 4.28 o
4 0 4 24.91 19.66 13.97 o
-4 1 4 26.12 23.13 4.99 o
-3 1 4 65.55 70.29 2.31 o
-2 1 4 18.21 18.47 0.72 o
-1 1 4 236.87 235.64 3.54 o
0 1 4 1548.35 1417.63 19.48 o
1 1 4 236.81 235.32 3.69 o
2 1 4 18.27 19.17 0.74 o
3 1 4 65.45 72.38 2.07 o
4 1 4 26.09 19.19 13.93 o
-4 2 4 34.17 33.82 6.05 o
-3 2 4 16.06 16.32 1.33 o
-2 2 4 278.73 270.12 5.24 o
-1 2 4 64.13 58.21 1.15 o
0 2 4 150.85 150.25 2.46 o
1 2 4 64.19 59.29 1.22 o
2 2 4 278.33 273.51 5.71 o
3 2 4 16.05 16.82 1.18 o
4 2 4 34.15 25.47 7.70 o
-4 3 4 7.93 7.27 3.86 o
-3 3 4 3.64 4.76 1.33 o
-2 3 4 54.33 54.17 1.63 o
-1 3 4 12.79 13.22 0.66 o
0 3 4 11.96 12.39 0.71 o
1 3 4 12.76 13.09 0.91 o
2 3 4 54.32 54.59 1.51 o
3 3 4 3.63 2.62 1.05 o
4 3 4 7.93 10.04 3.26 o
-4 4 4 27.63 31.70 4.64 o
-3 4 4 55.71 57.53 3.75 o
-2 4 4 132.46 128.85 4.16 o
-1 4 4 106.49 109.71 2.77 o
0 4 4 160.41 149.67 6.28 o
1 4 4 106.37 100.99 3.99 o
2 4 4 132.45 128.92 4.00 o
3 4 4 55.64 54.42 5.40 o
4 4 4 27.67 32.16 10.60 o
-3 5 4 107.54 108.97 4.44 o
-2 5 4 52.78 54.87 1.75 o
-1 5 4 27.54 27.86 1.64 o
0 5 4 20.92 23.62 2.25 o
1 5 4 27.42 26.70 1.61 o
2 5 4 52.80 54.62 2.42 o
3 5 4 107.69 107.90 6.89 o
-3 6 4 50.75 46.67 3.27 o
-2 6 4 209.92 217.87 5.63 o
-1 6 4 339.99 339.04 7.48 o
0 6 4 21.02 17.04 1.47 o
1 6 4 339.95 333.57 11.60 o
2 6 4 209.72 222.15 7.60 o
3 6 4 50.68 55.88 3.23 o
-3 7 4 42.43 40.37 3.22 o
-2 7 4 110.51 117.95 3.73 o
-1 7 4 65.33 60.61 2.79 o
0 7 4 16.28 13.52 1.55 o
1 7 4 65.23 66.27 4.02 o
2 7 4 110.58 121.65 4.69 o
3 7 4 42.43 40.30 5.92 o
-3 8 4 19.25 15.63 2.54 o
-2 8 4 0.44 -0.13 1.28 o
-1 8 4 199.41 205.41 5.69 o
0 8 4 268.70 277.88 8.85 o
1 8 4 199.30 208.79 6.19 o
2 8 4 0.44 -0.10 1.42 o
3 8 4 19.24 15.90 2.31 o
-2 9 4 10.26 9.56 1.84 o
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0 9 4 201.18 196.44 6.52 o
1 9 4 112.86 120.22 5.16 o
2 9 4 10.22 6.69 2.03 o
-2 10 4 8.15 7.07 1.95 o
-1 10 4 195.08 197.03 7.22 o
0 10 4 472.46 514.55 21.73 o
1 10 4 194.89 196.61 5.89 o
2 10 4 8.14 4.67 2.10 o
-1 11 4 43.99 49.27 3.49 o
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1 11 4 44.03 44.57 3.16 o
0 12 4 19.56 15.47 3.45 o
1 0 5 353.55 353.66 5.07 o
2 0 5 0.00 0.18 0.40 o
3 0 5 75.46 80.48 2.63 o
4 0 5 13.09 8.71 3.17 o
-4 1 5 8.65 12.26 3.68 o
-3 1 5 1.07 1.11 0.81 o
-2 1 5 104.59 108.11 2.29 o
-1 1 5 75.87 66.97 1.53 o
0 1 5 23.31 20.61 0.57 o
1 1 5 75.89 66.68 1.12 o
2 1 5 104.80 109.61 2.69 o
3 1 5 1.07 1.29 0.63 o
4 1 5 8.62 8.27 6.61 o
-4 2 5 1.74 1.14 3.42 o
-3 2 5 37.54 38.30 1.86 o
-2 2 5 47.42 46.22 1.47 o
-1 2 5 272.76 292.26 4.88 o
0 2 5 907.76 842.85 13.02 o
1 2 5 273.02 289.80 5.27 o
2 2 5 47.32 50.26 2.10 o
3 2 5 37.55 39.48 2.37 o
4 2 5 1.74 -0.09 1.76 o
-4 3 5 10.98 11.21 4.64 o
-3 3 5 6.64 6.68 1.25 o
-2 3 5 49.10 48.82 1.75 o
-1 3 5 42.42 43.37 1.17 o
0 3 5 319.62 336.07 5.81 o
1 3 5 42.67 41.84 1.27 o
2 3 5 49.12 48.85 1.37 o
3 3 5 6.62 4.74 1.24 o
4 3 5 10.96 9.36 2.59 o
-4 4 5 1.71 1.37 2.59 o
-3 4 5 4.73 3.36 1.37 o
-2 4 5 8.93 9.12 0.71 o
-1 4 5 87.37 93.35 2.28 o
0 4 5 247.32 241.02 8.92 o
1 4 5 87.25 85.80 3.99 o
2 4 5 8.86 7.70 1.08 o
3 4 5 4.71 2.22 1.14 o
4 4 5 1.71 1.67 2.88 o
-3 5 5 38.46 40.02 2.83 o
-2 5 5 4.08 3.68 0.76 o
-1 5 5 92.27 93.41 3.57 o
0 5 5 17.17 20.27 1.43 o
1 5 5 92.39 87.84 4.46 o
2 5 5 4.09 4.03 0.56 o
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3 0 6 28.70 27.95 1.72 o
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-4 1 6 3.23 4.26 1.84 o
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0 1 6 1344.20 1351.71 19.11 o
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0 3 6 115.58 120.94 2.61 o
1 3 6 703.75 737.12 14.03 o
2 3 6 141.46 143.48 3.90 o
3 3 6 1.52 1.07 1.10 o
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-1 2 15 106.04 112.75 4.20 o
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1 2 15 105.92 109.40 3.23 o
2 2 15 23.48 22.57 1.85 o
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-1 3 15 185.54 187.91 5.47 o
0 3 15 459.07 434.55 14.01 o
1 3 15 185.69 188.62 7.57 o
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1 5 15 151.97 150.45 6.50 o
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1 1 16 41.83 39.65 1.85 o
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1 2 16 23.86 20.89 1.47 o
2 2 16 0.80 0.29 1.04 o
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1 3 16 20.08 17.95 1.86 o
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1 4 16 0.35 0.70 0.91 o
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1 2 17 54.58 54.83 2.29 o
2 2 17 8.24 5.82 1.48 o
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1 3 17 23.03 20.67 1.69 o
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1 4 18 18.56 21.49 3.09 o
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