# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_COCRYSTAL
_audit_creation_date             2014-01-31
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P1
_symmetry_Int_Tables_number      1
_symmetry_cell_setting           triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a                   16.3455
_cell_length_b                   9.9361
_cell_length_c                   12.1419
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.2330
_cell_angle_gamma                90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1 C 0.64305 0.36786 0.82978 0.00000 Uiso 1.00
C2 C 0.76828 0.43711 0.94220 0.00000 Uiso 1.00
C3 C 0.69292 0.49841 0.99055 0.00000 Uiso 1.00
C4 C 0.63315 0.48223 0.73658 0.00000 Uiso 1.00
C5 C 0.75180 0.61622 0.79941 0.00000 Uiso 1.00
C6 C 0.67533 0.67469 0.84789 0.00000 Uiso 1.00
N7 N 0.73095 0.33595 0.86088 0.00000 Uiso 1.00
N8 N 0.75262 0.19819 0.87906 0.00000 Uiso 1.00
N9 N 0.62209 0.42355 0.93228 0.00000 Uiso 1.00
N10 N 0.57141 0.35144 0.99504 0.00000 Uiso 1.00
N11 N 0.68654 0.63969 0.96407 0.00000 Uiso 1.00
N12 N 0.65691 0.72682 1.04003 0.00000 Uiso 1.00
N13 N 0.80570 0.54525 0.88775 0.00000 Uiso 1.00
N14 N 0.88934 0.53292 0.87653 0.00000 Uiso 1.00
N15 N 0.71528 0.52106 0.71347 0.00000 Uiso 1.00
N16 N 0.72604 0.54068 0.60208 0.00000 Uiso 1.00
N17 N 0.60476 0.60452 0.78306 0.00000 Uiso 1.00
N18 N 0.53896 0.67758 0.72292 0.00000 Uiso 1.00
O19 O 0.70652 0.11643 0.82627 0.00000 Uiso 1.00
O20 O 0.81783 0.17713 0.94230 0.00000 Uiso 1.00
O21 O 0.57800 0.38431 1.09371 0.00000 Uiso 1.00
O22 O 0.52373 0.26955 0.94487 0.00000 Uiso 1.00
O23 O 0.66435 0.68466 1.13628 0.00000 Uiso 1.00
O24 O 0.63028 0.83576 1.00392 0.00000 Uiso 1.00
O25 O 0.92944 0.44238 0.92859 0.00000 Uiso 1.00
O26 O 0.91518 0.61850 0.81751 0.00000 Uiso 1.00
O27 O 0.78309 0.61657 0.58653 0.00000 Uiso 1.00
O28 O 0.68039 0.47602 0.53238 0.00000 Uiso 1.00
O29 O 0.49512 0.61775 0.64751 0.00000 Uiso 1.00
O30 O 0.53037 0.79279 0.75637 0.00000 Uiso 1.00
H31 H 0.60545 0.27918 0.80195 0.00000 Uiso 1.00
H32 H 0.81405 0.39187 1.00722 0.00000 Uiso 1.00
H33 H 0.69926 0.48505 1.08084 0.00000 Uiso 1.00
H34 H 0.59150 0.45058 0.66155 0.00000 Uiso 1.00
H35 H 0.78672 0.69491 0.76486 0.00000 Uiso 1.00
H36 H 0.66940 0.78372 0.83720 0.00000 Uiso 1.00
C37 C 0.37780 0.53735 1.17674 0.00000 Uiso 1.00
C38 C 0.24896 0.42509 1.14749 0.00000 Uiso 1.00
C39 C 0.30814 0.35973 1.07130 0.00000 Uiso 1.00
C40 C 0.35915 0.65712 1.09015 0.00000 Uiso 1.00
C41 C 0.21967 0.61121 1.01432 0.00000 Uiso 1.00
C42 C 0.27693 0.54453 0.93664 0.00000 Uiso 1.00
N43 N 0.30369 0.51006 1.22475 0.00000 Uiso 1.00
N44 N 0.31454 0.48057 1.34087 0.00000 Uiso 1.00
N45 N 0.39096 0.41318 1.11635 0.00000 Uiso 1.00
N46 N 0.44352 0.31359 1.18231 0.00000 Uiso 1.00
N47 N 0.28049 0.40097 0.95758 0.00000 Uiso 1.00
N48 N 0.29953 0.31710 0.87146 0.00000 Uiso 1.00
N49 N 0.18752 0.50570 1.07727 0.00000 Uiso 1.00
N50 N 0.10930 0.52277 1.10987 0.00000 Uiso 1.00
N51 N 0.27464 0.70337 1.08720 0.00000 Uiso 1.00
N52 N 0.25968 0.84420 1.06766 0.00000 Uiso 1.00
N53 N 0.35542 0.61078 0.97644 0.00000 Uiso 1.00
N54 N 0.42501 0.59483 0.92785 0.00000 Uiso 1.00
O55 O 0.37709 0.52642 1.39632 0.00000 Uiso 1.00
O56 O 0.25786 0.41823 1.37224 0.00000 Uiso 1.00
O57 O 0.44107 0.20087 1.14238 0.00000 Uiso 1.00
O58 O 0.48716 0.35532 1.26635 0.00000 Uiso 1.00
O59 O 0.33520 0.21155 0.89990 0.00000 Uiso 1.00
O60 O 0.27502 0.35715 0.77593 0.00000 Uiso 1.00
O61 O 0.09089 0.44157 1.17816 0.00000 Uiso 1.00
O62 O 0.06542 0.61323 1.06376 0.00000 Uiso 1.00
O63 O 0.18600 0.87404 1.04147 0.00000 Uiso 1.00
O64 O 0.31877 0.92005 1.08385 0.00000 Uiso 1.00
O65 O 0.48964 0.64165 0.98011 0.00000 Uiso 1.00
O66 O 0.41556 0.53755 0.83681 0.00000 Uiso 1.00
H67 H 0.43080 0.56100 1.24077 0.00000 Uiso 1.00
H68 H 0.21849 0.34960 1.19208 0.00000 Uiso 1.00
H69 H 0.30815 0.24990 1.07616 0.00000 Uiso 1.00
H70 H 0.40389 0.73765 1.11104 0.00000 Uiso 1.00
H71 H 0.16851 0.66575 0.96582 0.00000 Uiso 1.00
H72 H 0.25556 0.56360 0.84812 0.00000 Uiso 1.00
C73 C 0.62252 -0.01591 0.23808 0.00000 Uiso 1.00
C74 C 0.75958 -0.09458 0.31107 0.00000 Uiso 1.00
C75 C 0.69425 -0.15142 0.38228 0.00000 Uiso 1.00
C76 C 0.62388 0.12513 0.30061 0.00000 Uiso 1.00
C77 C 0.75785 0.12345 0.40553 0.00000 Uiso 1.00
C78 C 0.69720 0.06709 0.48176 0.00000 Uiso 1.00
N79 N 0.70505 -0.04618 0.21042 0.00000 Uiso 1.00
N80 N 0.73696 0.04501 0.14034 0.00000 Uiso 1.00
N81 N 0.61359 -0.12293 0.31596 0.00000 Uiso 1.00
N82 N 0.56311 -0.23543 0.27346 0.00000 Uiso 1.00
N83 N 0.70668 -0.07887 0.48783 0.00000 Uiso 1.00
N84 N 0.67720 -0.14135 0.57974 0.00000 Uiso 1.00
N85 N 0.80569 0.01198 0.37336 0.00000 Uiso 1.00
N86 N 0.89192 0.01239 0.39091 0.00000 Uiso 1.00
N87 N 0.70586 0.17887 0.30560 0.00000 Uiso 1.00
N88 N 0.70451 0.32795 0.28170 0.00000 Uiso 1.00
N89 N 0.61801 0.11203 0.41904 0.00000 Uiso 1.00
N90 N 0.54425 0.06624 0.44719 0.00000 Uiso 1.00
O91 O 0.68510 0.10539 0.07382 0.00000 Uiso 1.00
O92 O 0.81279 0.05291 0.15075 0.00000 Uiso 1.00
O93 O 0.57717 -0.34254 0.32090 0.00000 Uiso 1.00
O94 O 0.50815 -0.20687 0.19639 0.00000 Uiso 1.00
O95 O 0.63580 -0.24383 0.55886 0.00000 Uiso 1.00
O96 O 0.69931 -0.08910 0.67077 0.00000 Uiso 1.00
O97 O 0.92545 -0.08184 0.34975 0.00000 Uiso 1.00
O98 O 0.92683 0.10432 0.44720 0.00000 Uiso 1.00
O99 O 0.65874 0.39703 0.32644 0.00000 Uiso 1.00
O100 O 0.74490 0.35773 0.20927 0.00000 Uiso 1.00
O101 O 0.48556 0.06315 0.37023 0.00000 Uiso 1.00
O102 O 0.54531 0.03583 0.54565 0.00000 Uiso 1.00
H103 H 0.57429 -0.01946 0.16483 0.00000 Uiso 1.00
H104 H 0.80219 -0.17130 0.28971 0.00000 Uiso 1.00
H105 H 0.70050 -0.25969 0.39779 0.00000 Uiso 1.00
H106 H 0.57536 0.19151 0.25933 0.00000 Uiso 1.00
H107 H 0.79919 0.20012 0.44593 0.00000 Uiso 1.00
H108 H 0.70867 0.10738 0.56662 0.00000 Uiso 1.00
C109 C 0.36300 -0.13022 0.59644 0.00000 Uiso 1.00
C110 C 0.22503 -0.08125 0.51497 0.00000 Uiso 1.00
C111 C 0.28563 -0.01024 0.44731 0.00000 Uiso 1.00
C112 C 0.37788 -0.01958 0.69005 0.00000 Uiso 1.00
C113 C 0.24727 0.09710 0.65493 0.00000 Uiso 1.00
C114 C 0.31291 0.16733 0.59180 0.00000 Uiso 1.00
N115 N 0.27687 -0.17992 0.58852 0.00000 Uiso 1.00
N116 N 0.27961 -0.31132 0.52933 0.00000 Uiso 1.00
N117 N 0.36546 -0.07409 0.48577 0.00000 Uiso 1.00
N118 N 0.39895 -0.15789 0.40818 0.00000 Uiso 1.00
N119 N 0.29098 0.13310 0.47363 0.00000 Uiso 1.00
N120 N 0.34316 0.19759 0.40433 0.00000 Uiso 1.00
N121 N 0.18982 0.01893 0.57816 0.00000 Uiso 1.00
N122 N 0.10665 0.00896 0.59369 0.00000 Uiso 1.00
N123 N 0.30111 0.01031 0.73346 0.00000 Uiso 1.00
N124 N 0.26729 -0.08474 0.79547 0.00000 Uiso 1.00
N125 N 0.39236 0.10909 0.64253 0.00000 Uiso 1.00
N126 N 0.45778 0.18918 0.69779 0.00000 Uiso 1.00
O127 O 0.31313 -0.40169 0.58588 0.00000 Uiso 1.00
O128 O 0.24982 -0.30966 0.42998 0.00000 Uiso 1.00
O129 O 0.36559 -0.15218 0.31042 0.00000 Uiso 1.00
O130 O 0.46054 -0.22193 0.44751 0.00000 Uiso 1.00
O131 O 0.32489 0.17436 0.30418 0.00000 Uiso 1.00
O132 O 0.39838 0.26917 0.45120 0.00000 Uiso 1.00
O133 O 0.06775 -0.08893 0.55238 0.00000 Uiso 1.00
O134 O 0.08032 0.10245 0.64427 0.00000 Uiso 1.00
O135 O 0.19280 -0.07505 0.79960 0.00000 Uiso 1.00
O136 O 0.31587 -0.16919 0.84282 0.00000 Uiso 1.00
O137 O 0.51552 0.12612 0.75117 0.00000 Uiso 1.00
O138 O 0.45301 0.31089 0.68190 0.00000 Uiso 1.00
H139 H 0.40817 -0.21145 0.61549 0.00000 Uiso 1.00
H140 H 0.17570 -0.13140 0.45900 0.00000 Uiso 1.00
H141 H 0.26761 -0.02323 0.35747 0.00000 Uiso 1.00
H142 H 0.42839 -0.04903 0.75556 0.00000 Uiso 1.00
H143 H 0.21364 0.16947 0.69812 0.00000 Uiso 1.00
H144 H 0.31433 0.27660 0.60249 0.00000 Uiso 1.00
C145 C 1.00496 0.14174 1.10486 0.00000 Uiso 1.00
C146 C 1.00867 -0.11774 1.11024 0.00000 Uiso 1.00
H147 H 0.93854 0.16036 1.08192 0.00000 Uiso 1.00
H148 H 1.03271 0.22101 1.16134 0.00000 Uiso 1.00
H149 H 0.97706 -0.18417 1.16129 0.00000 Uiso 1.00
H150 H 1.06976 -0.15844 1.10281 0.00000 Uiso 1.00
N151 N 1.07338 0.01224 1.26247 0.00000 Uiso 1.00
N152 N 1.01963 0.01535 1.16493 0.00000 Uiso 1.00
N153 N 1.03975 0.14054 1.00205 0.00000 Uiso 1.00
N154 N 1.12579 0.14818 1.01062 0.00000 Uiso 1.00
O155 O 1.08893 0.11723 1.31670 0.00000 Uiso 1.00
O156 O 1.10146 -0.10182 1.29087 0.00000 Uiso 1.00
O157 O 1.15430 0.14568 0.92317 0.00000 Uiso 1.00
O158 O 1.16497 0.15441 1.10629 0.00000 Uiso 1.00
C159 C 0.99277 -0.10434 0.90006 0.00000 Uiso 1.00
C160 C 0.99104 0.15190 0.89332 0.00000 Uiso 1.00
H161 H 1.05905 -0.12323 0.92051 0.00000 Uiso 1.00
H162 H 0.96539 -0.18477 0.84533 0.00000 Uiso 1.00
H163 H 1.02262 0.21907 0.84249 0.00000 Uiso 1.00
H164 H 0.93092 0.19396 0.90375 0.00000 Uiso 1.00
N165 N 0.92308 0.01824 0.73989 0.00000 Uiso 1.00
N166 N 0.97872 0.01960 0.83786 0.00000 Uiso 1.00
N167 N 0.95861 -0.10619 1.00316 0.00000 Uiso 1.00
N168 N 0.87442 -0.13860 0.99506 0.00000 Uiso 1.00
O169 O 0.90796 -0.08953 0.68990 0.00000 Uiso 1.00
O170 O 0.89404 0.12940 0.70688 0.00000 Uiso 1.00
O171 O 0.85165 -0.18705 1.07781 0.00000 Uiso 1.00
O172 O 0.83061 -0.11527 0.90454 0.00000 Uiso 1.00
C173 C 0.99473 0.63810 0.61359 0.00000 Uiso 1.00
C174 C 1.01439 0.37996 0.61824 0.00000 Uiso 1.00
H175 H 0.92781 0.65404 0.59650 0.00000 Uiso 1.00
H176 H 1.02228 0.71790 0.66969 0.00000 Uiso 1.00
H177 H 0.98486 0.30479 0.66533 0.00000 Uiso 1.00
H178 H 1.07664 0.34220 0.61278 0.00000 Uiso 1.00
N179 N 1.07279 0.51428 0.77090 0.00000 Uiso 1.00
N180 N 1.01543 0.51220 0.67341 0.00000 Uiso 1.00
N181 N 1.02679 0.63857 0.50817 0.00000 Uiso 1.00
N182 N 1.10716 0.59811 0.51892 0.00000 Uiso 1.00
O183 O 1.08946 0.62293 0.81745 0.00000 Uiso 1.00
O184 O 1.10089 0.40287 0.80491 0.00000 Uiso 1.00
O185 O 1.12854 0.54106 0.43900 0.00000 Uiso 1.00
O186 O 1.14925 0.61135 0.61080 0.00000 Uiso 1.00
C187 C 0.99565 0.38642 0.39999 0.00000 Uiso 1.00
C188 C 0.98343 0.64582 0.39434 0.00000 Uiso 1.00
H189 H 1.06252 0.37152 0.41775 0.00000 Uiso 1.00
H190 H 0.96801 0.30441 0.34666 0.00000 Uiso 1.00
H191 H 1.02011 0.71144 0.34875 0.00000 Uiso 1.00
H192 H 0.92295 0.69318 0.39538 0.00000 Uiso 1.00
N193 N 0.92130 0.50790 0.24218 0.00000 Uiso 1.00
N194 N 0.97335 0.51185 0.34233 0.00000 Uiso 1.00
N195 N 0.96637 0.38305 0.50758 0.00000 Uiso 1.00
N196 N 0.88575 0.36210 0.50828 0.00000 Uiso 1.00
O197 O 0.90578 0.39779 0.19647 0.00000 Uiso 1.00
O198 O 0.89635 0.61865 0.20468 0.00000 Uiso 1.00
O199 O 0.85351 0.37361 0.58904 0.00000 Uiso 1.00
O200 O 0.84478 0.35722 0.38556 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
C1 C4 1.594 . S
C1 H31 1.096 . S
C1 N9 1.452 . S
C1 N7 1.460 . S
C2 N13 1.448 . S
C2 H32 1.093 . S
C2 C3 1.570 . S
C2 N7 1.471 . S
C3 H33 1.093 . S
C3 N11 1.440 . S
C3 N9 1.460 . S
C4 H34 1.092 . S
C4 N17 1.447 . S
C4 N15 1.467 . S
C5 N13 1.456 . S
C5 H35 1.091 . S
C5 C6 1.576 . S
C5 N15 1.463 . S
C6 N11 1.436 . S
C6 H36 1.094 . S
C6 N17 1.465 . S
N7 N8 1.422 . S
N8 O19 1.218 . D
N8 O20 1.227 . S
N9 N10 1.408 . S
N10 O21 1.230 . S
N10 O22 1.220 . S
N11 N12 1.406 . S
N12 O23 1.229 . S
N12 O24 1.222 . S
N13 N14 1.401 . S
N14 O26 1.230 . S
N14 O25 1.227 . S
N15 N16 1.405 . S
N16 O28 1.218 . S
N16 O27 1.237 . S
N17 N18 1.402 . S
N18 O30 1.230 . S
N18 O29 1.223 . S
C37 C40 1.585 . S
C37 H67 1.093 . S
C37 N45 1.469 . S
C37 N43 1.452 . S
C38 N49 1.450 . S
C38 H68 1.091 . S
C38 C39 1.581 . S
C38 N43 1.457 . S
C39 H69 1.093 . S
C39 N47 1.442 . S
C39 N45 1.475 . S
C40 H70 1.086 . S
C40 N53 1.447 . S
C40 N51 1.451 . S
C41 N49 1.445 . S
C41 H71 1.087 . S
C41 C42 1.577 . S
C41 N51 1.474 . S
C42 N47 1.448 . S
C42 H72 1.092 . S
C42 N53 1.454 . S
N43 N44 1.423 . S
N44 O55 1.219 . D
N44 O56 1.225 . S
N45 N46 1.462 . S
N46 O57 1.219 . S
N46 O58 1.220 . S
N47 N48 1.410 . S
N48 O59 1.222 . S
N48 O60 1.231 . S
N49 N50 1.408 . S
N50 O62 1.228 . S
N50 O61 1.228 . S
N51 N52 1.434 . S
N52 O64 1.216 . S
N52 O63 1.232 . S
N53 N54 1.372 . S
N54 O66 1.231 . S
N54 O65 1.233 . S
C73 C76 1.592 . S
C73 H103 1.090 . S
C73 N81 1.446 . S
C73 N79 1.473 . S
C74 N85 1.442 . S
C74 H104 1.091 . S
C74 C75 1.582 . S
C74 N79 1.473 . S
C75 H105 1.094 . S
C75 N83 1.456 . S
C75 N81 1.458 . S
C76 H106 1.090 . S
C76 N89 1.462 . S
C76 N87 1.435 . S
C77 N85 1.445 . S
C77 H107 1.082 . S
C77 C78 1.564 . S
C77 N87 1.472 . S
C78 N83 1.459 . S
C78 H108 1.093 . S
C78 N89 1.462 . S
N79 N80 1.400 . S
N80 O91 1.229 . D
N80 O92 1.228 . S
N81 N82 1.435 . S
N82 O93 1.214 . S
N82 O94 1.222 . S
N83 N84 1.427 . S
N84 O95 1.226 . S
N84 O96 1.222 . S
N85 N86 1.391 . S
N86 O98 1.226 . S
N86 O97 1.231 . S
N87 N88 1.509 . S
N88 O100 1.218 . S
N88 O99 1.207 . S
N89 N90 1.382 . S
N90 O102 1.231 . S
N90 O101 1.228 . S
C109 C112 1.572 . S
C109 H139 1.093 . S
C109 N117 1.461 . S
C109 N115 1.480 . S
C110 N121 1.433 . S
C110 H140 1.088 . S
C110 C111 1.554 . S
C110 N115 1.495 . S
C111 H141 1.091 . S
C111 N119 1.459 . S
C111 N117 1.459 . S
C112 H142 1.091 . S
C112 N125 1.438 . S
C112 N123 1.467 . S
C113 N121 1.440 . S
C113 H143 1.089 . S
C113 C114 1.578 . S
C113 N123 1.469 . S
C114 N119 1.462 . S
C114 H144 1.093 . S
C114 N125 1.464 . S
N115 N116 1.494 . S
N116 O127 1.207 . S
N116 O128 1.226 . S
N117 N118 1.430 . S
N118 O129 1.225 . S
N118 O130 1.221 . S
N119 N120 1.441 . S
N120 O131 1.227 . S
N120 O132 1.216 . S
N121 N122 1.406 . S
N122 O134 1.229 . S
N122 O133 1.225 . S
N123 N124 1.378 . S
N124 O136 1.232 . S
N124 O135 1.230 . S
N125 N126 1.413 . S
N126 O138 1.225 . S
N126 O137 1.228 . S
C145 N152 1.453 . S
C145 N153 1.453 . S
C145 H147 1.092 . S
C145 H148 1.094 . S
C146 H150 1.094 . S
C146 H149 1.091 . S
C146 N167 1.425 . S
C146 N152 1.478 . S
N151 O155 1.238 . A
N151 O156 1.250 . A
N151 N152 1.357 . S
N153 N154 1.395 . S
N153 C160 1.433 . S
N154 O157 1.226 . A
N154 O158 1.235 . A
C159 N166 1.444 . S
C159 N167 1.450 . S
C159 H161 1.088 . S
C159 H162 1.089 . S
C160 H164 1.094 . S
C160 H163 1.093 . S
C160 N166 1.476 . S
N165 O169 1.236 . A
N165 O170 1.243 . A
N165 N166 1.377 . S
N167 N168 1.401 . S
N168 O171 1.225 . A
N168 O172 1.234 . A
C173 N180 1.459 . S
C173 N181 1.459 . S
C173 H175 1.092 . S
C173 H176 1.094 . S
C174 H178 1.096 . S
C174 H177 1.098 . S
C174 N195 1.444 . S
C174 N180 1.474 . S
N179 O183 1.229 . A
N179 O184 1.243 . A
N179 N180 1.387 . S
N181 N182 1.360 . S
N181 C188 1.450 . S
N182 O185 1.222 . A
N182 O186 1.220 . A
C187 N194 1.447 . S
C187 N195 1.462 . S
C187 H189 1.090 . S
C187 H190 1.093 . S
C188 H192 1.097 . S
C188 H191 1.094 . S
C188 N194 1.471 . S
N193 O197 1.235 . A
N193 O198 1.235 . A
N193 N194 1.368 . S
N195 N196 1.336 . S
N196 O199 1.191 . A
N196 O200 1.533 . A
_chemical_name_systematic        'CL-20/HMX Cocrystal'
_exptl_crystal_colour            'White crystalline powder'
_diffrn_ambient_temperature      273K
_chemical_formula_sum            C32H40N64O64
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone '
_chemical_properties_physical    Heat-sensitive
_database_code_depnum_ccdc_archive 'CCDC 1025535'
