# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_theo
_chemical_name_mineral           ?Structure?
_cell_length_a                   8.89209(45)
_cell_length_b                   7.50930(28)
_cell_length_c                   15.60777(84)
_cell_angle_alpha                90
_cell_angle_beta                 116.5691(38)
_cell_angle_gamma                90
_cell_volume                     932.124(83)
_symmetry_space_group_name_H-M   P21/c
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
O1 O 4 0.57258 -0.00493 -0.21004 1 1.50018
O2 O 4 0.97858 0.10131 0.09378 1 1.50018
N1 N 4 0.48924 0.14186 -0.11097 1 1.50018
N2 N 4 0.6961 0.29121 0.12711 1 1.50018
N3 N 4 0.43365 0.29867 0.00812 1 1.50018
N4 N 4 0.7688 0.05156 -0.05679 1 1.50018
C1 C 4 0.53725 0.21322 -0.02086 1 1.50018
C2 C 4 0.53723 0.34368 0.09865 1 1.50018
C3 C 4 0.83754 0.32244 0.22119 1 1.50018
C4 C 4 0.31607 0.15702 -0.18685 1 1.50018
C5 C 4 0.60868 0.05963 -0.13048 1 1.50018
C6 C 4 0.83042 0.11885 0.03615 1 1.50018
C7 C 4 0.69841 0.20383 0.04924 1 1.50018
O3 O 4 0.08535 0.12695 0.43905 1 1.50018
O4 O 4 0.2158 0.00135 0.58475 1 1.50018
C8 C 4 0.09072 0.03178 0.50997 1 1.50018
H1 H 4 0.49979 0.40811 0.13964 1 1.800216
H2 H 4 0.92894 0.39172 0.21753 1 2.25027
H3 H 4 0.80201 0.4069 0.25717 1 2.25027
H4 H 4 0.30377 0.2274 -0.2421 1 2.25027
H5 H 4 0.24777 0.2206 -0.1589 1 2.25027
H6 H 4 0.8416 -0.00913 -0.07022 1 1.800216
H7 H 4 0.88787 0.22572 0.25178 1 2.25027
H8 H 4 0.27972 0.03549 -0.20409 1 2.25027
H3A H 4 0.1766 0.13314 0.42752 1 2.25027
_chemical_name_systematic        'theobromine:oxalic acid 2:1 cocrystal'
_exptl_crystal_colour            colorless
_exptl_crystal_description       Needle
_diffrn_ambient_temperature      293
_database_code_depnum_ccdc_archive 'CCDC 1028891'
