
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated directly or indirectly from an entry in the 
# Cambridge Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting from 
# the CCDC's data processing and validation procedures. Files generated from 
# CSD entries are Copyright 2007 Cambridge Crystallographic Data Centre. They 
# may be used in bona fide research applications only, and may not be copied or 
# further disseminated in any form, whether machine-readable or not, except for 
# the purposes of generating routine backup copies on your local computer 
# system.
# 
# Files arising from any other source may also contain material that is the 
# copyright of third parties, including the originator, and you should check 
# with the originator concerning the permitted uses of the information 
# contained in this CIF.
#
# For further information on the CCDC and the free tools enCIFer and Mercury
# for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk
#
#######################################################################

data_JAYZEO
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
_cell_length_a                   7.348(1)
_cell_length_b                   10.482(1)
_cell_length_c                   22.867(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1761.26
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.3683 0.43427 0.4591
Br1 Br 0.8683 0.06573 0.5409
Br1 Br 0.6317 0.93427 0.0409
Br1 Br 0.1317 0.56573 0.9591
O1 O -0.4638 0.5365 0.6034
O2 O 0.0712 0.633 0.6368
O3 O 0.2638 0.7857 0.6067
O4 O -0.0932 0.9309 0.667
N1 N -0.2459 0.4651 0.5234
C1 C -0.1865 0.4145 0.5833
C2 C 0.0197 0.4347 0.5902
C3 C 0.0844 0.5721 0.5806
C4 C -0.0289 0.6456 0.5331
C5 C -0.2305 0.6085 0.5341
C6 C -0.313 0.6209 0.5915
C7 C -0.2849 0.5009 0.6249
C8 C -0.1582 0.4109 0.4715
C9 C 0.1717 0.7408 0.6447
C10 C 0.1457 0.7961 0.7024
C11 C 0.0744 0.9338 0.6958
C12 C 0.3078 0.7809 0.7421
C13 C 0.3049 0.7058 0.7892
C14 C 0.4465 0.6893 0.8262
C15 C 0.6084 0.7527 0.8138
C16 C 0.6134 0.8345 0.7674
C17 C 0.4678 0.8445 0.7306
H1 H -0.398 0.442 0.527
H2 H -0.2 0.327 0.608
H3 H 0.041 0.4 0.6338
H4 H 0.084 0.391 0.548
H5 H 0.213 0.559 0.5671
H6 H -0.094 0.969 0.617
H7 H 0.03 0.627 0.491
H8 H -0.023 0.745 0.545
H9 H -0.296 0.643 0.496
H10 H -0.313 0.689 0.619
H11 H -0.261 0.508 0.6658
H12 H -0.042 0.47 0.4617
H13 H -0.2 0.455 0.431
H14 H -0.188 0.31 0.47
H15 H 0.04 0.744 0.725
H16 H 0.06 0.973 0.7355
H17 H 0.168 0.984 0.6722
H18 H 0.18 0.661 0.8033
H19 H 0.457 0.638 0.859
H20 H 0.697 0.738 0.8509
H21 H 0.731 0.886 0.762
H22 H 0.483 0.896 0.6973
O1 O 0.0362 0.9635 0.3966
O2 O 0.5712 0.867 0.3632
O3 O 0.7638 0.7143 0.3933
O4 O 0.4068 0.5691 0.333
N1 N 0.2541 1.0349 0.4766
C1 C 0.3135 1.0855 0.4167
C2 C 0.5197 1.0653 0.4098
C3 C 0.5844 0.9279 0.4194
C4 C 0.4711 0.8544 0.4669
C5 C 0.2695 0.8915 0.4659
C6 C 0.187 0.8791 0.4085
C7 C 0.2151 0.9991 0.3751
C8 C 0.3418 1.0891 0.5285
C9 C 0.6717 0.7592 0.3553
C10 C 0.6457 0.7039 0.2976
C11 C 0.5744 0.5662 0.3042
C12 C 0.8078 0.7191 0.2579
C13 C 0.8049 0.7942 0.2108
C14 C 0.9465 0.8107 0.1738
C15 C 1.1084 0.7473 0.1862
C16 C 1.1134 0.6655 0.2326
C17 C 0.9678 0.6555 0.2694
H1 H 0.102 1.058 0.473
H2 H 0.3 1.173 0.392
H3 H 0.541 1.1 0.3662
H4 H 0.584 1.109 0.452
H5 H 0.713 0.941 0.4329
H6 H 0.406 0.531 0.383
H7 H 0.53 0.873 0.509
H8 H 0.477 0.755 0.455
H9 H 0.204 0.857 0.504
H10 H 0.187 0.811 0.381
H11 H 0.239 0.992 0.3342
H12 H 0.458 1.03 0.5383
H13 H 0.3 1.045 0.569
H14 H 0.312 1.19 0.53
H15 H 0.54 0.756 0.275
H16 H 0.56 0.527 0.2645
H17 H 0.668 0.516 0.3278
H18 H 0.68 0.839 0.1967
H19 H 0.957 0.862 0.141
H20 H 1.197 0.762 0.1491
H21 H 1.231 0.614 0.238
H22 H 0.983 0.604 0.3027
O1 O 1.4638 0.0365 0.8966
O2 O 0.9288 0.133 0.8632
O3 O 0.7362 0.2857 0.8933
O4 O 1.0932 0.4309 0.833
N1 N 1.2459 -0.0349 0.9766
C1 C 1.1865 -0.0855 0.9167
C2 C 0.9803 -0.0653 0.9098
C3 C 0.9156 0.0721 0.9194
C4 C 1.0289 0.1456 0.9669
C5 C 1.2305 0.1085 0.9659
C6 C 1.313 0.1209 0.9085
C7 C 1.2849 0.0009 0.8751
C8 C 1.1582 -0.0891 1.0285
C9 C 0.8283 0.2408 0.8553
C10 C 0.8543 0.2961 0.7976
C11 C 0.9256 0.4338 0.8042
C12 C 0.6922 0.2809 0.7579
C13 C 0.6951 0.2058 0.7108
C14 C 0.5535 0.1893 0.6738
C15 C 0.3916 0.2527 0.6862
C16 C 0.3866 0.3345 0.7326
C17 C 0.5322 0.3445 0.7694
H1 H 1.398 -0.058 0.973
H2 H 1.2 -0.173 0.892
H3 H 0.959 -0.1 0.8662
H4 H 0.916 -0.109 0.952
H5 H 0.787 0.059 0.9329
H6 H 1.094 0.469 0.883
H7 H 0.97 0.127 1.009
H8 H 1.023 0.245 0.955
H9 H 1.296 0.143 1.004
H10 H 1.313 0.189 0.881
H11 H 1.261 0.008 0.8342
H12 H 1.042 -0.03 1.0383
H13 H 1.2 -0.045 1.069
H14 H 1.188 -0.19 1.03
H15 H 0.96 0.244 0.775
H16 H 0.94 0.473 0.7645
H17 H 0.832 0.484 0.8278
H18 H 0.82 0.161 0.6967
H19 H 0.543 0.138 0.641
H20 H 0.303 0.238 0.6491
H21 H 0.269 0.386 0.738
H22 H 0.517 0.396 0.8027
O1 O 0.9638 0.4635 0.1034
O2 O 0.4288 0.367 0.1368
O3 O 0.2362 0.2143 0.1067
O4 O 0.5932 0.0691 0.167
N1 N 0.7459 0.5349 0.0234
C1 C 0.6865 0.5855 0.0833
C2 C 0.4803 0.5653 0.0902
C3 C 0.4156 0.4279 0.0806
C4 C 0.5289 0.3544 0.0331
C5 C 0.7305 0.3915 0.0341
C6 C 0.813 0.3791 0.0915
C7 C 0.7849 0.4991 0.1249
C8 C 0.6582 0.5891 -0.0285
C9 C 0.3283 0.2592 0.1447
C10 C 0.3543 0.2039 0.2024
C11 C 0.4256 0.0662 0.1958
C12 C 0.1922 0.2191 0.2421
C13 C 0.1951 0.2942 0.2892
C14 C 0.0535 0.3107 0.3262
C15 C -0.1084 0.2473 0.3138
C16 C -0.1134 0.1655 0.2674
C17 C 0.0322 0.1555 0.2306
H1 H 0.898 0.558 0.027
H2 H 0.7 0.673 0.108
H3 H 0.459 0.6 0.1338
H4 H 0.416 0.609 0.048
H5 H 0.287 0.441 0.0671
H6 H 0.594 0.031 0.117
H7 H 0.47 0.373 -0.009
H8 H 0.523 0.255 0.045
H9 H 0.796 0.357 -0.004
H10 H 0.813 0.311 0.119
H11 H 0.761 0.492 0.1658
H12 H 0.542 0.53 -0.0383
H13 H 0.7 0.545 -0.069
H14 H 0.688 0.69 -0.03
H15 H 0.46 0.256 0.225
H16 H 0.44 0.027 0.2355
H17 H 0.332 0.016 0.1722
H18 H 0.32 0.339 0.3033
H19 H 0.043 0.362 0.359
H20 H -0.197 0.262 0.3509
H21 H -0.231 0.114 0.262
H22 H 0.017 0.104 0.1973

#END
