data_2241204
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   4.6135
_cell_length_b                   4.6135
_cell_length_c                   6.9991
_exptl_crystal_F_000             120.00
_reflns_d_resolution_high        0.7503
_cod_data_source_file            wm5203cri-PONsup2.hkl
_cod_data_source_block           cri-PON
_shelx_title                     ' criPON'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            50.21
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'-y, -x+1/2, z+1/4'
'y, x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'-y+1/2, -x+1, z+3/4'
'y+1/2, x+1, z+3/4'
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 0 309.99 276.86 5.39 o
2 2 0 1265.89 1291.43 3.82 o
1 3 0 205.89 224.63 1.80 o
0 4 0 639.14 639.62 4.12 o
2 4 0 775.05 804.20 11.08 o
4 4 0 62.45 62.43 2.26 o
1 5 0 83.41 81.44 1.66 o
3 5 0 2.85 2.38 0.40 o
0 1 1 2520.54 2232.54 12.95 o
-1 2 1 471.25 477.85 3.22 o
1 2 1 471.25 482.42 3.00 o
-2 3 1 783.06 790.25 4.41 o
0 3 1 139.63 144.11 2.21 o
2 3 1 783.06 790.75 4.89 o
-3 4 1 84.07 82.26 1.74 o
-1 4 1 484.91 487.60 3.72 o
1 4 1 484.91 487.06 7.35 o
3 4 1 84.07 81.98 1.47 o
-2 5 1 235.05 240.73 3.91 o
0 5 1 131.04 130.59 1.30 o
2 5 1 235.05 240.36 3.42 o
-1 1 2 2331.18 2448.28 10.04 o
1 1 2 2331.18 2431.17 4.27 o
0 2 2 172.06 200.63 4.28 o
-3 3 2 540.87 546.15 8.50 o
-1 3 2 821.04 827.86 2.88 o
1 3 2 821.04 829.35 5.62 o
3 3 2 540.87 533.85 6.26 o
-2 4 2 48.06 49.10 1.04 o
0 4 2 206.25 197.67 1.87 o
2 4 2 48.06 49.93 0.76 o
-3 5 2 277.84 290.31 5.12 o
-1 5 2 336.77 339.46 4.42 o
1 5 2 336.77 334.46 3.16 o
3 5 2 277.84 282.04 20.63 o
0 6 2 33.32 34.85 1.83 o
0 1 3 218.59 200.07 1.31 o
-1 2 3 1009.85 1061.96 4.60 o
1 2 3 1009.85 1071.08 4.15 o
-2 3 3 175.85 161.82 1.37 o
0 3 3 773.20 746.80 2.51 o
2 3 3 175.85 167.86 1.84 o
-3 4 3 282.11 279.95 3.50 o
-1 4 3 135.22 139.80 2.53 o
1 4 3 135.22 136.94 2.42 o
3 4 3 282.11 277.34 5.86 o
-2 5 3 120.30 120.35 2.05 o
0 5 3 201.21 196.24 2.15 o
2 5 3 120.30 119.05 2.46 o
0 0 4 34.47 27.84 0.80 o
-2 2 4 549.21 543.79 3.42 o
0 2 4 1680.35 1661.33 2.53 o
2 2 4 549.21 557.26 2.72 o
-1 3 4 95.17 92.29 0.87 o
1 3 4 95.17 88.75 1.33 o
-2 4 4 221.81 223.21 7.10 o
0 4 4 430.60 437.53 3.74 o
2 4 4 221.81 215.68 2.04 o
-1 5 4 56.64 57.12 1.50 o
1 5 4 56.64 56.05 1.85 o
0 1 5 199.88 208.58 3.64 o
-1 2 5 602.50 582.24 4.93 o
1 2 5 602.50 593.24 4.41 o
-2 3 5 127.74 131.20 1.60 o
0 3 5 443.12 451.81 4.28 o
2 3 5 127.74 129.65 1.18 o
-3 4 5 225.04 211.20 5.76 o
-1 4 5 99.37 99.05 1.88 o
1 4 5 99.37 99.55 1.24 o
3 4 5 225.04 220.53 3.39 o
0 5 5 180.19 189.90 4.53 o
-1 1 6 741.72 738.98 6.97 o
1 1 6 741.72 758.59 4.49 o
0 2 6 32.34 28.63 0.51 o
-3 3 6 328.54 334.58 4.53 o
-1 3 6 373.36 380.46 5.70 o
1 3 6 373.36 379.69 4.20 o
3 3 6 328.54 331.02 3.31 o
-2 4 6 21.42 19.51 1.23 o
0 4 6 80.62 76.96 1.49 o
2 4 6 21.42 21.27 0.91 o
0 1 7 389.92 397.40 3.07 o
-1 2 7 134.18 133.26 3.21 o
1 2 7 134.18 138.53 1.49 o
-2 3 7 253.69 239.05 4.55 o
0 3 7 63.93 63.51 1.11 o
2 3 7 253.69 243.42 2.07 o
0 0 8 857.82 903.72 12.37 o
-2 2 8 296.30 295.39 4.15 o
0 2 8 153.73 158.27 1.66 o
-1 3 8 25.32 22.23 1.35 o
0 1 9 185.45 189.44 3.95 o