data_2105869
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   5.4980
_cell_length_b                   5.4980
_cell_length_c                   13.3340
_exptl_crystal_F_000             200.00
_reflns_d_resolution_high        0.8106
_cod_data_source_file            zb50417PNO_2.00GPasup6.hkl
_cod_data_source_block           7PNO_2.00GPa
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' A in P4(1)2(1)2'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            39.47
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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 2 0 1.09 0.90 0.19 o
1 3 0 17.85 22.13 1.29 o
0 4 0 31.34 33.61 1.87 o
1 4 0 57.60 65.71 7.51 o
1 5 0 196.12 80.55 3.26 o
0 6 0 157.34 173.89 3.95 o
0 1 1 265.08 212.83 2.59 o
-1 2 1 305.63 350.84 3.52 o
0 2 1 535.29 508.43 7.51 o
1 2 1 305.66 364.44 3.66 o
-1 3 1 243.91 269.57 7.65 o
0 3 1 12.11 10.56 0.31 o
1 3 1 243.72 259.17 5.79 o
-1 4 1 34.96 32.33 5.78 o
0 4 1 1.01 0.86 0.26 o
1 4 1 34.92 30.17 1.60 o
0 5 1 88.48 90.99 2.91 o
1 5 1 2.37 3.41 1.11 o
0 6 1 7.92 4.83 1.49 o
0 1 2 1534.87 1539.72 10.53 o
1 1 2 1357.47 1652.05 3.50 o
-1 2 2 129.08 121.25 2.97 o
0 2 2 142.54 127.49 1.95 o
1 2 2 129.15 123.17 3.91 o
-1 3 2 56.77 55.99 1.36 o
0 3 2 8.06 9.59 0.32 o
1 3 2 56.73 56.38 0.93 o
-1 4 2 134.45 124.83 2.46 o
0 4 2 0.20 0.93 0.42 o
1 4 2 134.40 133.83 3.44 o
-1 5 2 170.73 162.29 5.95 o
0 5 2 191.19 221.69 5.10 o
1 5 2 170.75 180.50 6.63 o
-1 6 2 28.20 19.94 3.05 o
0 6 2 0.02 2.36 1.89 o
0 1 3 427.75 439.26 3.59 o
1 1 3 1557.90 1601.36 5.06 o
-1 2 3 89.90 90.41 2.19 o
0 2 3 197.19 182.00 1.39 o
1 2 3 90.12 92.13 1.49 o
0 3 3 4.31 4.13 0.28 o
1 3 3 329.38 344.15 5.36 o
-1 4 3 17.08 11.79 1.47 o
0 4 3 5.12 6.71 0.78 o
1 4 3 17.06 12.91 1.49 o
-1 5 3 17.01 11.54 1.37 o
0 5 3 5.10 2.04 0.68 o
1 5 3 17.05 12.05 1.36 o
0 6 3 50.28 23.33 2.44 o
1 6 3 7.24 4.52 1.66 o
0 1 4 977.62 890.66 7.43 o
1 1 4 821.19 690.55 5.26 o
-1 2 4 127.86 131.20 2.23 o
0 2 4 5.07 4.23 0.25 o
1 2 4 128.16 126.16 1.27 o
-1 3 4 48.63 51.04 1.73 o
0 3 4 0.06 0.36 0.20 o
1 3 4 48.67 54.31 1.31 o
-1 4 4 59.90 65.58 1.97 o
0 4 4 0.82 0.92 0.41 o
1 4 4 59.74 66.59 1.48 o
-1 5 4 62.69 70.88 3.64 o
0 5 4 38.09 51.22 3.35 o
1 5 4 62.61 72.93 2.61 o
-1 6 4 6.62 6.86 2.40 o
0 1 5 351.60 338.08 5.12 o
1 1 5 68.23 79.01 1.06 o
-1 2 5 16.78 18.63 0.68 o
0 2 5 553.94 597.85 4.04 o
1 2 5 16.86 19.38 0.58 o
-2 3 5 10.65 4.73 1.07 o
-1 3 5 35.68 43.65 1.30 o
0 3 5 0.50 0.45 0.34 o
1 3 5 35.72 43.51 1.30 o
2 3 5 10.61 10.52 1.68 o
-1 4 5 24.79 23.45 1.01 o
0 4 5 58.74 53.13 2.70 o
1 4 5 24.74 21.70 0.89 o
-1 5 5 6.28 7.83 1.70 o
1 5 5 6.30 7.58 1.46 o
-1 6 5 21.66 27.77 3.71 o
1 6 5 21.61 31.06 3.75 o
0 1 6 39.87 28.99 0.48 o
1 1 6 303.40 286.06 3.68 o
-1 2 6 151.43 155.26 3.90 o
0 2 6 132.85 127.39 4.73 o
1 2 6 151.49 157.36 2.02 o
2 2 6 445.15 451.21 5.81 o
-2 3 6 227.37 214.17 3.15 o
-1 3 6 33.75 37.30 2.40 o
0 3 6 42.01 46.40 1.78 o
1 3 6 33.73 33.36 1.44 o
2 3 6 227.06 246.01 3.35 o
-2 4 6 59.04 65.97 2.99 o
-1 4 6 52.54 50.96 2.78 o
1 4 6 52.48 60.61 4.07 o
2 4 6 59.10 70.00 2.09 o
-1 5 6 12.56 14.68 2.13 o
1 5 6 12.61 12.77 1.47 o
0 1 7 119.27 99.72 1.34 o
1 1 7 575.38 579.86 6.18 o
-1 2 7 25.37 28.09 0.84 o
0 2 7 85.48 90.78 1.84 o
1 2 7 25.44 29.60 1.00 o
2 2 7 6.23 8.30 0.51 o
-2 3 7 39.59 37.46 4.96 o
-1 3 7 40.35 34.35 1.75 o
1 3 7 40.35 37.90 1.25 o
2 3 7 39.51 40.99 1.59 o
-2 4 7 4.91 4.21 1.22 o
-1 4 7 6.25 7.27 1.10 o
1 4 7 6.23 8.34 1.44 o
2 4 7 4.94 6.91 1.30 o
-2 5 7 14.59 8.05 2.38 o
-1 5 7 12.44 9.49 1.92 o
1 5 7 12.47 10.52 2.10 o
0 1 8 13.75 14.53 0.55 o
1 1 8 267.90 265.32 4.40 o
-1 2 8 37.57 36.99 0.78 o
0 2 8 3.71 3.81 0.44 o
1 2 8 37.67 40.03 0.91 o
2 2 8 304.94 324.73 3.15 o
-2 3 8 4.51 3.41 1.34 o
-1 3 8 5.40 7.11 1.12 o
1 3 8 5.40 6.08 1.18 o
2 3 8 4.51 3.15 0.77 o
-2 4 8 34.79 36.71 6.60 o
-1 4 8 3.41 2.39 1.07 o
1 4 8 3.37 4.10 1.95 o
2 4 8 34.78 40.10 4.39 o
1 5 8 1.07 0.93 1.59 o
2 5 8 4.47 5.48 1.85 o
0 1 9 143.49 133.23 3.45 o
1 1 9 151.08 142.60 2.72 o
-1 2 9 15.15 18.01 0.68 o
0 2 9 88.04 85.09 2.20 o
1 2 9 15.13 17.75 0.77 o
2 2 9 0.28 0.80 0.34 o
-2 3 9 48.81 57.00 2.02 o
-1 3 9 9.99 9.71 1.50 o
1 3 9 10.00 7.56 2.18 o
2 3 9 48.84 58.84 2.06 o
-2 4 9 7.70 4.89 1.24 o
1 4 9 7.28 4.74 2.27 o
2 4 9 7.72 7.87 1.18 o
-2 5 9 11.03 15.36 2.70 o
2 5 9 11.03 14.07 2.78 o
0 1 10 0.63 1.23 0.68 o
1 1 10 26.94 21.87 0.69 o
-1 2 10 44.52 48.07 1.31 o
0 2 10 6.88 8.72 1.02 o
1 2 10 44.51 45.08 2.68 o
2 2 10 300.49 336.54 8.13 o
-2 3 10 117.95 135.82 6.87 o
-1 3 10 3.54 1.83 1.40 o
1 3 10 3.55 3.06 1.81 o
-2 4 10 24.36 24.76 2.08 o
2 4 10 24.34 29.07 1.84 o
-2 5 10 0.76 4.19 2.48 o
-1 2 11 4.52 7.10 1.65 o
0 2 11 67.10 68.84 1.43 o
1 2 11 4.51 5.74 1.92 o
2 2 11 0.98 1.01 0.38 o
-2 3 11 26.35 28.51 1.77 o
2 3 11 26.35 29.59 1.65 o
-2 4 11 31.36 38.62 2.73 o
2 4 11 31.32 39.22 8.81 o
-1 2 12 18.81 21.08 1.16 o
0 2 12 1.73 1.31 0.60 o
1 2 12 18.73 19.70 1.51 o
2 2 12 68.55 86.53 2.53 o
-2 3 12 2.11 3.28 1.26 o
2 3 12 2.11 3.67 1.00 o
2 4 12 16.70 25.24 4.29 o
-1 2 13 8.17 11.13 2.46 o
0 2 13 6.65 5.07 0.88 o
1 2 13 8.14 6.58 1.35 o
-2 3 13 7.52 3.34 1.94 o
1 2 14 18.79 11.82 3.52 o