

data_TRIAL2 in Iba2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b a 2'
_symmetry_Int_Tables_number      45
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2+x,1/2-y,z
4 1/2-x,1/2+y,z
5 1/2+x,1/2+y,1/2+z
6 1/2-x,1/2-y,1/2+z
7 x,-y,1/2+z
8 -x,y,1/2+z
_cell_length_a                   20.076(8)
_cell_length_b                   49.223(19)
_cell_length_c                   8.695(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8592.25
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 1.05518 0.122127 0.576334
C6 C 0.899928 0.167991 0.364852
C4 C 0.951349 0.152689 0.432899
C3 C 1.01795 0.158444 0.399005
C8 C 0.980797 0.195359 0.227019
C10 C 0.833164 0.161323 0.402326
C12 C 0.870311 0.126202 0.573888
C11 C 0.81984 0.140879 0.507458
C5 C 0.9346 0.13078 0.539786
C2 C 0.993031 0.116519 0.616003
N2 N 0.796228 0.19806 0.233846
C7 C 0.915585 0.188321 0.263209
C1 C 1.07198 0.142761 0.470537
C9 C 1.03285 0.180252 0.296716
C20 C 0.775335 0.176445 0.338644
C21 C 0.861769 0.205178 0.185817
C23 C 0.722082 0.237752 0.274392
C27 C 0.711399 0.211942 0.036532
C24 C 0.674186 0.25523 0.228362
C26 C 0.662621 0.229572 -0.005692
C25 C 0.64536 0.251023 0.081436
C22 C 0.740711 0.215827 0.180005
O5 O 0.597051 0.27026 0.037413
O1 O 1.13148 0.14795 0.445059
O2 O 0.978841 0.09868 0.714838
O3 O 0.718687 0.172512 0.362468
O4 O 0.872199 0.223745 0.098614
C13 C 1.11056 0.10774 0.652989
C14 C 1.1283 0.082428 0.575628
C32 C 0.685292 0.091121 -0.224392
C18 C 1.13486 0.044884 0.368808
C31 C 0.665245 0.113432 -0.12818
C28 C 0.729976 0.188999 -0.067427
C29 C 0.683117 0.164682 -0.044207
C17 C 1.10352 0.060539 0.467112
C35 C 0.62972 0.010453 -0.275637
C30 C 0.70282 0.14135 -0.160204
C33 C 0.649564 0.064794 -0.205683
C15 C 1.1981 0.072603 0.67018
C16 C 1.16927 0.059367 0.781778
C34 C 0.668626 0.03895 -0.304635
C39 C 0.558667 -0.068791 -0.251827
C37 C 0.602805 -0.012624 -0.26544
C38 C 0.610278 -0.044791 -0.278759
C54 C 0.590297 -0.116874 -0.107847
C56 C 1.07218 0.027378 0.306827
C59 C 1.11962 0.013967 0.176131
C60 C 0.511881 -0.118255 -0.083635
C62 C 0.573573 -0.086474 -0.142302
C63 C 0.534265 -0.135074 0.056167
O1S O 0.484474 0.243125 0.359587
C1S C 0.609896 0.205919 0.564061
N1S N 0.563828 0.21377 0.437665
C3S C 0.525749 0.234839 0.453016
C2S C 0.562023 0.196944 0.29357

#END
