
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
#######################################################################
#
# If this CIF has been generated 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.
#
#######################################################################

data_00000001
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2'
_symmetry_Int_Tables_number      5
_space_group_name_Hall           'C 2y'
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,y,-z
4 1/2-x,1/2+y,-z
_cell_length_a                   24.48
_cell_length_b                   9.779
_cell_length_c                   10.822
_cell_angle_alpha                90
_cell_angle_beta                 95.44
_cell_angle_gamma                90
_cell_volume                     2579.01
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
1O00 O 0.137445 0.802332 0.314482
H1 H 0.305794 0.356989 0.302972
2O00 O 0.3879 0.273443 0.257118
3O00 O 0.12318 0.24164 0.329891
4O00 O 0.372918 0.405461 0.0828904
5O00 O 0.0809221 0.415789 0.419093
6N00 N 0.244051 0.474179 0.390226
7N00 N 0.164909 0.38961 0.625716
8N00 N 0.310198 0.388179 0.226765
9C00 C 0.238283 0.537376 0.276982
C00 C 0.212676 0.517538 0.474972
C00 C 0.272572 0.490336 0.185738
C00 C 0.218534 0.444013 0.599169
H00 H 0.244104 0.367522 0.594249
C00 C 0.200937 0.644953 0.246536
C00 C 0.358848 0.360364 0.178962
C00 C 0.26668 0.544943 0.0675747
H00 H 0.287885 0.512425 0.00724015
C00 C 0.170043 0.692709 0.343721
C00 C 0.228464 0.650271 0.0387998
H00 H 0.224788 0.686062 -0.0411203
C00 C 0.175472 0.628592 0.456686
H00 H 0.155179 0.657327 0.52027
C00 C 0.113166 0.324062 0.424291
C00 C 0.196232 0.702015 0.125496
H00 H 0.171802 0.773085 0.104982
C00 C 0.163869 0.335924 0.752976
H00 H 0.162486 0.409551 0.812568
H00 H 0.195687 0.279374 0.776274
C00 C 0.147126 0.276204 0.542547
H00 H 0.179317 0.225483 0.520177
C00 C 0.441919 0.221086 0.226301
C00 C 0.091421 0.253093 0.206623
C00 C 0.434284 0.137233 0.107488
H00 H 0.424605 0.196748 0.0383357
H00 H 0.405501 0.0714797 0.113707
H00 H 0.467806 0.0905001 0.0954215
C00 C 0.115284 0.870028 0.41538
H00 H 0.0970948 0.952449 0.385863
H00 H 0.144418 0.892423 0.477943
H00 H 0.0894149 0.811126 0.450189
C00 C 0.031228 0.229369 0.220732
H00 H 0.0111847 0.226301 0.140162
H00 H 0.0174849 0.302587 0.268071
H00 H 0.0269076 0.144289 0.262873
C00 C 0.242071 0.542182 0.700717
H00 H 0.273195 0.589017 0.673334
H00 H 0.253182 0.491461 0.774789
H00 H 0.214601 0.607731 0.717796
C00 C 0.111848 0.252275 0.744714
H00 H 0.0797989 0.310154 0.748056
H00 H 0.11271 0.1855 0.811082
C00 C 0.481806 0.338174 0.217947
H00 H 0.517798 0.302485 0.210243
H00 H 0.482395 0.393189 0.291462
H00 H 0.470399 0.393292 0.146567
C00 C 0.458624 0.128848 0.336388
H00 H 0.43151 0.0586972 0.341494
0H01 H 0.461519 0.18192 0.411296
1H01 H 0.493397 0.0874323 0.3259
C00 C 0.111786 0.182841 0.618476
2H01 H 0.074697 0.175274 0.578562
3H01 H 0.127597 0.092034 0.627294
C00 C 0.114433 0.137949 0.13385
4H01 H 0.095913 0.135597 0.0516093
5H01 H 0.109 0.0524594 0.174785
6H01 H 0.153001 0.15247 0.129116
C00 C 0.101437 0.391144 0.15028
7H01 H 0.140095 0.403518 0.145731
8H01 H 0.0879158 0.461704 0.200961
9H01 H 0.0826873 0.395644 0.0684101

#END
