#------------------------------------------------------------------------------
#$Date: 2022-01-08 04:48:51 +0200 (Sat, 08 Jan 2022) $
#$Revision: 271965 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/40/2244002.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_2244002
_cell_angle_alpha                91.315(3)
_cell_angle_beta                 106.113(2)
_cell_angle_gamma                97.1580(17)
_cell_length_a                   8.4389(6)
_cell_length_b                   8.8929(7)
_cell_length_c                   9.7293(8)
_cod_data_source_file            hb7999Isup2.hkl
_cod_data_source_block           I
_shelx_f_squared_multiplier      1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -y, -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
0 0 1 0.13 0.13 351.42 o
0 0 2 5.77 5.40 70240.26 o
0 0 3 3.24 3.36 17165.16 o
0 0 4 0.07 0.06 443.40 o
0 0 5 1.09 1.08 12926.05 o
0 0 6 1.58 1.60 8333.23 o
0 1 -6 1.20 1.21 6317.20 o
0 1 -5 0.87 0.83 7629.76 o
0 1 -4 1.08 1.09 17226.31 o
0 1 -3 1.24 1.10 13830.61 o
0 1 -2 7.66 7.72 78436.76 o
0 1 -1 1.96 1.90 8451.18 o
0 1 0 1.02 1.01 5809.21 o
0 1 1 1.64 1.58 13118.92 o
0 1 2 73.23 75.34 385882.19 o
0 1 3 0.43 0.47 5456.21 o
0 1 4 0.02 0.02 86.33 o
0 1 5 0.04 0.04 696.07 o
0 2 -5 2.55 2.63 18313.24 o
0 2 -4 0.11 0.11 720.14 o
0 2 -3 0.13 0.13 1342.72 o
0 2 -2 1.19 1.12 17675.90 o
0 2 -1 2.59 2.61 11303.67 o
0 2 0 26.81 30.82 306668.29 o
0 2 1 2.02 2.07 15034.19 o
0 2 2 6.25 6.47 35432.50 o
0 2 3 0.21 0.20 2797.03 o
0 2 4 18.72 19.08 156711.16 o
0 2 5 0.27 0.28 3357.85 o
0 3 -5 1.04 1.06 6999.95 o
0 3 -4 9.52 9.19 185500.14 o
0 3 -3 1.29 1.36 9262.00 o
0 3 -2 2.95 3.11 19937.29 o
0 3 -1 3.39 3.91 17200.47 o
0 3 0 4.78 4.14 67190.94 o
0 3 1 2.15 2.03 19376.96 o
0 3 2 1.25 1.28 13362.60 o
0 3 3 0.09 0.09 395.63 o
0 3 4 2.15 2.39 68126.34 o
0 3 5 0.03 0.03 168.27 o
0 4 -4 0.35 0.35 2970.86 o
0 4 -3 4.19 4.06 29998.15 o
0 4 -2 8.09 8.05 114367.35 o
0 4 -1 4.54 4.97 23958.92 o
0 4 0 0.01 0.01 40.01 o
0 4 1 2.86 2.71 21234.13 o
0 4 2 0.37 0.39 2919.73 o
0 4 3 1.88 1.95 27320.93 o
0 4 4 0.45 0.46 2406.54 o
0 5 -3 0.06 0.06 391.66 o
0 5 -2 3.11 3.35 39012.00 o
0 5 -1 1.49 1.57 17158.36 o
0 5 0 2.61 2.74 18964.26 o
0 5 1 0.00 0.00 9.32 o
0 5 2 0.52 0.53 3444.02 o
1 -5 -3 0.01 0.01 88.91 o
1 -5 -2 0.00 0.00 9.88 o
1 -5 -1 2.62 2.57 12888.18 o
1 -5 0 0.60 0.68 16365.82 o
1 -5 1 0.07 0.07 200.59 o
1 -5 2 2.10 2.14 18969.95 o
1 -5 3 0.39 0.39 2645.39 o
1 -4 -4 0.26 0.26 1775.98 o
1 -4 -3 1.70 1.69 23245.55 o
1 -4 -2 0.24 0.25 2085.65 o
1 -4 -1 0.12 0.12 821.43 o
1 -4 0 0.14 0.15 881.61 o
1 -4 1 1.88 1.78 7908.84 o
1 -4 2 3.86 3.82 40248.68 o
1 -4 3 1.33 1.35 22368.30 o
1 -4 4 0.20 0.20 2092.73 o
1 -3 -5 1.11 1.10 10122.02 o
1 -3 -4 2.18 2.11 17258.06 o
1 -3 -3 4.86 5.06 46602.45 o
1 -3 -2 8.04 7.74 67441.33 o
1 -3 -1 0.34 0.35 2501.75 o
1 -3 0 5.38 5.59 53199.56 o
1 -3 1 0.27 0.26 1235.41 o
1 -3 2 2.24 2.21 14443.94 o
1 -3 3 1.63 1.64 6156.86 o
1 -3 4 0.10 0.11 3275.33 o
1 -3 5 0.39 0.39 2538.28 o
1 -2 -5 7.80 8.08 56359.58 o
1 -2 -4 0.30 0.29 1960.76 o
1 -2 -3 1.43 1.40 8801.29 o
1 -2 -2 0.03 0.03 179.04 o
1 -2 -1 1.07 1.11 7043.01 o
1 -2 0 18.10 18.57 52865.28 o
1 -2 1 1.13 1.09 6794.97 o
1 -2 2 23.03 20.66 529297.69 o
1 -2 3 2.21 2.06 9797.26 o
1 -2 4 1.12 1.18 9212.21 o
1 -2 5 0.88 0.84 5051.55 o
1 -1 -6 0.10 0.11 797.88 o
1 -1 -5 2.23 2.22 50572.00 o
1 -1 -4 0.18 0.18 1179.27 o
1 -1 -3 36.74 35.57 421052.65 o
1 -1 -2 6.38 6.54 46249.17 o
1 -1 -1 1.21 1.22 6659.25 o
1 -1 0 3.12 3.09 8210.63 o
1 -1 1 1.61 1.50 33499.51 o
1 -1 2 11.46 11.32 47343.70 o
1 -1 3 0.38 0.38 4391.77 o
1 -1 4 0.42 0.42 1483.15 o
1 -1 5 0.03 0.03 289.98 o
1 0 -6 0.19 0.20 1489.51 o
1 0 -5 0.06 0.06 672.84 o
1 0 -4 8.63 8.80 67753.62 o
1 0 -3 0.39 0.41 2912.52 o
1 0 -2 2.70 2.57 50104.65 o
1 0 -1 7.66 7.58 11479.54 o
1 0 0 1.13 1.19 43627.86 o
1 0 1 1.33 1.28 16978.24 o
1 0 2 2.97 2.90 21382.85 o
1 0 3 0.43 0.44 3041.73 o
1 0 4 6.63 6.64 38910.78 o
1 0 5 0.82 0.79 6057.13 o
1 1 -6 0.41 0.41 4075.71 o
1 1 -5 0.01 0.01 247.43 o
1 1 -4 6.26 6.15 45319.56 o
1 1 -3 0.06 0.06 1059.05 o
1 1 -2 0.01 0.01 106.55 o
1 1 -1 6.55 6.29 26809.24 o
1 1 0 1.50 1.86 43370.69 o
1 1 1 13.42 13.56 475398.63 o
1 1 2 0.31 0.32 1853.80 o
1 1 3 2.33 2.30 19269.16 o
1 1 4 0.94 0.97 9468.53 o
1 1 5 0.07 0.07 634.08 o
1 2 -6 0.56 0.56 3847.26 o
1 2 -5 0.07 0.07 1323.30 o
1 2 -4 0.12 0.12 1013.35 o
1 2 -3 8.84 8.80 78076.17 o
1 2 -2 6.29 6.81 46719.56 o
1 2 -1 0.00 0.00 26.76 o
1 2 0 8.86 8.49 41270.08 o
1 2 1 0.38 0.39 2317.58 o
1 2 2 1.23 1.26 8987.88 o
1 2 3 1.61 1.63 12283.60 o
1 2 4 0.01 0.01 179.63 o
1 2 5 0.46 0.46 2012.25 o
1 3 -5 2.83 2.73 18973.73 o
1 3 -4 5.30 5.47 83663.91 o
1 3 -3 2.48 2.57 29336.98 o
1 3 -2 5.82 5.56 55138.21 o
1 3 -1 0.00 0.00 5.55 o
1 3 0 10.13 10.95 79684.77 o
1 3 1 0.09 0.09 506.39 o
1 3 2 3.14 3.35 31774.19 o
1 3 3 0.06 0.06 1098.97 o
1 3 4 1.45 1.38 12704.87 o
1 4 -4 0.34 0.34 2964.30 o
1 4 -3 0.46 0.48 10072.78 o
1 4 -2 1.39 1.36 12411.27 o
1 4 -1 0.50 0.49 4161.75 o
1 4 0 0.00 0.00 19.89 o
1 4 1 0.40 0.42 3061.89 o
1 4 2 1.38 1.41 25924.01 o
1 4 3 1.60 1.63 11495.90 o
1 5 -3 0.98 0.99 4232.02 o
1 5 -2 0.50 0.48 3304.38 o
1 5 -1 1.62 1.74 19436.81 o
1 5 0 5.68 5.98 51147.28 o
1 5 1 0.09 0.09 553.81 o
2 -5 -3 0.01 0.01 73.49 o
2 -5 -2 2.57 2.46 24745.60 o
2 -5 -1 0.32 0.32 2006.84 o
2 -5 0 1.80 1.86 13788.76 o
2 -5 1 0.68 0.70 6346.77 o
2 -5 2 0.15 0.14 797.29 o
2 -4 -4 0.01 0.01 59.40 o
2 -4 -3 3.77 3.76 51563.38 o
2 -4 -2 0.50 0.52 4037.17 o
2 -4 -1 0.41 0.39 6447.40 o
2 -4 0 0.00 0.00 13.04 o
2 -4 1 1.11 1.14 14875.68 o
2 -4 2 5.43 5.85 139051.19 o
2 -4 3 0.48 0.47 3628.19 o
2 -3 -5 0.01 0.01 101.97 o
2 -3 -4 1.99 1.92 21517.37 o
2 -3 -3 1.50 1.43 19669.64 o
2 -3 -2 0.76 0.74 4366.65 o
2 -3 -1 8.65 9.42 41191.74 o
2 -3 0 6.82 7.43 32761.77 o
2 -3 1 0.02 0.02 93.82 o
2 -3 2 4.05 3.71 46051.48 o
2 -3 3 0.20 0.19 1974.12 o
2 -3 4 2.27 2.32 15238.86 o
2 -2 -5 0.55 0.57 4486.98 o
2 -2 -4 0.11 0.11 421.60 o
2 -2 -3 0.48 0.46 5273.30 o
2 -2 -2 0.14 0.15 1822.16 o
2 -2 -1 3.46 3.56 21958.43 o
2 -2 0 6.96 6.90 33229.03 o
2 -2 1 0.04 0.04 304.15 o
2 -2 2 1.13 1.15 5224.17 o
2 -2 3 2.80 2.65 27959.39 o
2 -2 4 1.54 1.50 9586.97 o
2 -1 -6 3.81 3.84 46259.16 o
2 -1 -5 2.03 2.02 26417.78 o
2 -1 -4 0.66 0.69 8072.35 o
2 -1 -3 0.08 0.08 1127.02 o
2 -1 -2 4.82 4.75 18253.43 o
2 -1 -1 1.07 1.06 4985.75 o
2 -1 0 9.94 10.26 89683.04 o
2 -1 1 0.09 0.09 1718.72 o
2 -1 2 0.30 0.31 2218.37 o
2 -1 3 2.38 2.52 28171.75 o
2 -1 4 0.48 0.47 6973.39 o
2 -1 5 0.17 0.17 1140.69 o
2 0 -6 0.03 0.03 282.58 o
2 0 -5 0.18 0.18 4032.25 o
2 0 -4 0.10 0.10 695.55 o
2 0 -3 9.75 10.33 152016.30 o
2 0 -2 6.87 6.59 53948.60 o
2 0 -1 2.44 2.51 15707.34 o
2 0 0 18.09 18.89 52385.55 o
2 0 1 2.51 2.55 11852.77 o
2 0 2 6.45 6.49 45631.05 o
2 0 3 0.01 0.01 158.76 o
2 0 4 0.08 0.07 1235.31 o
2 0 5 0.60 0.61 3976.45 o
2 1 -6 2.43 2.40 26955.58 o
2 1 -5 0.08 0.08 1033.73 o
2 1 -4 0.49 0.51 2821.62 o
2 1 -3 3.48 3.40 22246.83 o
2 1 -2 7.69 8.22 24015.09 o
2 1 -1 8.87 8.59 62448.98 o
2 1 0 25.06 24.73 96139.31 o
2 1 1 0.22 0.21 2903.83 o
2 1 2 6.14 6.08 30947.44 o
2 1 3 0.02 0.02 179.30 o
2 1 4 0.35 0.34 2444.62 o
2 2 -5 0.00 0.00 16.50 o
2 2 -4 0.04 0.04 517.82 o
2 2 -3 2.18 2.06 14207.83 o
2 2 -2 4.66 4.82 33922.25 o
2 2 -1 0.00 0.00 13.70 o
2 2 0 2.35 2.49 18922.26 o
2 2 1 1.97 1.85 23710.17 o
2 2 2 0.01 0.01 122.86 o
2 2 3 1.94 1.92 23331.32 o
2 2 4 3.39 3.52 30429.05 o
2 3 -5 0.03 0.03 269.93 o
2 3 -4 0.10 0.09 1667.07 o
2 3 -3 0.01 0.01 63.89 o
2 3 -2 0.45 0.45 3076.90 o
2 3 -1 1.31 1.55 20269.47 o
2 3 0 2.72 2.83 9051.00 o
2 3 1 1.33 1.34 4487.80 o
2 3 2 6.02 5.94 73212.02 o
2 3 3 0.47 0.49 3851.84 o
2 4 -4 1.14 1.15 14255.03 o
2 4 -3 1.31 1.25 9737.83 o
2 4 -2 0.73 0.76 8719.42 o
2 4 -1 0.01 0.01 191.92 o
2 4 0 0.09 0.09 1063.56 o
2 4 1 0.61 0.59 2797.08 o
2 4 2 0.27 0.29 2392.29 o
2 5 -2 2.23 2.24 13764.86 o
2 5 -1 0.33 0.34 1809.28 o
2 5 0 0.85 0.85 5560.05 o
3 -5 -2 1.74 1.74 12436.87 o
3 -5 -1 2.44 2.53 17617.42 o
3 -5 0 2.17 2.22 13690.08 o
3 -4 -4 0.06 0.06 289.90 o
3 -4 -3 0.25 0.26 3286.98 o
3 -4 -2 3.18 3.17 43120.46 o
3 -4 -1 2.17 2.03 18359.95 o
3 -4 0 0.81 0.82 12812.58 o
3 -4 1 1.17 1.22 17407.67 o
3 -4 2 0.01 0.01 75.18 o
3 -3 -5 0.93 0.94 4503.04 o
3 -3 -4 0.25 0.24 1333.14 o
3 -3 -3 0.14 0.16 3843.87 o
3 -3 -2 5.34 5.32 32475.03 o
3 -3 -1 5.10 5.28 39681.75 o
3 -3 0 0.34 0.31 2947.55 o
3 -3 1 0.28 0.30 2575.72 o
3 -3 2 0.81 0.83 14001.91 o
3 -3 3 1.03 1.03 8712.40 o
3 -2 -5 2.13 2.24 18991.99 o
3 -2 -4 0.56 0.54 11096.53 o
3 -2 -3 0.82 0.89 8027.98 o
3 -2 -2 3.54 3.29 31313.68 o
3 -2 -1 7.47 7.16 43479.58 o
3 -2 0 5.48 5.53 10576.99 o
3 -2 1 2.66 2.79 11038.80 o
3 -2 2 1.87 1.88 20786.38 o
3 -2 3 0.17 0.17 1236.67 o
3 -1 -6 1.85 1.86 12924.02 o
3 -1 -5 2.37 2.48 22800.90 o
3 -1 -4 0.66 0.64 10267.86 o
3 -1 -3 0.33 0.33 1748.01 o
3 -1 -2 4.95 5.45 60723.27 o
3 -1 -1 26.24 25.14 173636.62 o
3 -1 0 1.03 1.06 5475.02 o
3 -1 1 0.29 0.27 2202.71 o
3 -1 2 6.08 6.09 41014.34 o
3 -1 3 0.71 0.69 14989.72 o
3 -1 4 0.17 0.16 1067.38 o
3 0 -6 0.00 0.00 9.66 o
3 0 -5 1.03 1.04 16904.11 o
3 0 -4 3.33 3.35 13510.16 o
3 0 -3 3.13 2.86 18147.54 o
3 0 -2 4.26 4.46 22313.12 o
3 0 -1 3.72 3.82 23343.70 o
3 0 0 1.78 1.88 8455.76 o
3 0 1 1.77 1.67 13712.60 o
3 0 2 0.47 0.47 2812.35 o
3 0 3 2.47 2.51 43354.99 o
3 0 4 0.75 0.76 3887.57 o
3 1 -5 0.72 0.71 5706.56 o
3 1 -4 0.03 0.03 321.98 o
3 1 -3 0.03 0.03 534.94 o
3 1 -2 2.12 2.11 5433.98 o
3 1 -1 0.32 0.33 1825.97 o
3 1 0 1.38 1.27 15429.44 o
3 1 1 2.90 3.02 9041.16 o
3 1 2 0.65 0.66 8476.87 o
3 1 3 0.72 0.69 5885.88 o
3 2 -5 1.35 1.29 11163.47 o
3 2 -4 1.32 1.26 14462.85 o
3 2 -3 0.01 0.01 57.08 o
3 2 -2 0.30 0.30 1473.00 o
3 2 -1 19.40 20.16 59958.82 o
3 2 0 0.48 0.49 3452.94 o
3 2 1 3.34 3.45 28758.20 o
3 2 2 0.16 0.16 2303.18 o
3 2 3 0.00 0.00 11.65 o
3 3 -4 0.03 0.03 276.07 o
3 3 -3 2.85 2.80 30601.13 o
3 3 -2 0.15 0.15 2879.04 o
3 3 -1 1.08 1.00 9675.43 o
3 3 0 5.92 5.68 49913.11 o
3 3 1 3.00 2.99 27400.99 o
3 3 2 0.03 0.03 341.68 o
3 4 -3 2.41 2.39 12098.49 o
3 4 -2 0.94 0.96 6136.34 o
3 4 -1 0.28 0.27 2202.49 o
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4 -4 -3 0.77 0.77 5109.64 o
4 -4 -2 0.03 0.03 391.77 o
4 -4 -1 0.03 0.04 202.87 o
4 -4 0 1.49 1.46 9767.03 o
4 -3 -4 3.56 3.54 44942.84 o
4 -3 -3 0.70 0.68 11429.48 o
4 -3 -2 4.06 4.03 54550.86 o
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4 -3 2 0.55 0.55 2383.26 o
4 -2 -5 0.38 0.38 2612.05 o
4 -2 -4 3.65 3.54 58095.62 o
4 -2 -3 0.49 0.48 4907.55 o
4 -2 -2 8.20 8.75 66719.02 o
4 -2 -1 0.91 0.91 8392.99 o
4 -2 0 4.89 5.61 95844.99 o
4 -2 1 2.68 2.55 47171.94 o
4 -2 2 0.18 0.18 1189.36 o
4 -1 -5 3.59 3.72 43381.53 o
4 -1 -4 0.68 0.69 10083.63 o
4 -1 -3 0.22 0.23 1275.98 o
4 -1 -2 1.02 1.03 4574.23 o
4 -1 -1 1.34 1.37 7806.84 o
4 -1 0 8.95 8.96 115655.47 o
4 -1 1 0.00 0.00 49.69 o
4 -1 2 0.11 0.11 860.14 o
4 0 -5 0.37 0.38 2866.62 o
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4 0 -3 2.47 2.64 17660.05 o
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4 0 0 0.47 0.49 3182.56 o
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4 0 2 0.03 0.03 291.06 o
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4 1 -4 1.29 1.22 6422.65 o
4 1 -3 0.21 0.21 2628.06 o
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4 1 -1 2.47 2.43 23253.60 o
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4 2 -1 0.61 0.61 13488.91 o
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4 3 -3 0.02 0.02 76.94 o
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5 -3 -2 0.64 0.64 4030.62 o
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5 0 -4 1.73 1.72 11524.27 o
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