# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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_Crystal_#1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   13.37716
_cell_length_b                   11.57915
_cell_length_c                   10.44424
_cell_angle_alpha                111.367
_cell_angle_beta                 99.993
_cell_angle_gamma                90.072
_cell_volume                     1480.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.128467 0.948596 0.594197
C2 C 0.089116 0.824268 0.526225
C3 C 0.150345 1.014691 0.513050
C4 C 0.136198 1.017799 0.751852
C5 C 0.062285 0.776941 0.381304
C6 C 0.090224 0.731716 0.597134
C7 C 0.119770 0.971639 0.370854
O8 O 0.157175 1.126939 0.810498
O9 O 0.136117 0.943685 0.818986
C10 C 0.084884 0.842969 0.301048
O11 O 0.125221 0.767955 0.724773
O12 O 0.073727 0.618570 0.516244
C13 C 0.102353 1.065988 0.302240
H14 H 0.0782379 0.879521 0.781121
C15 C 0.089474 0.771373 0.151547
O16 O 0.107069 1.031124 0.175892
O17 O 0.108765 1.176295 0.382473
O18 O 0.067402 0.660971 0.095863
O19 O 0.095532 0.844865 0.081295
H20 H 0.0276356 0.86674 0.0446662
C1 C 1.128467 0.948596 0.594197
C2 C 1.089116 0.824268 0.526225
C3 C 1.150345 1.014691 0.513050
C4 C 1.136198 1.017799 0.751852
C5 C 1.062285 0.776941 0.381304
C6 C 1.090224 0.731716 0.597134
C7 C 1.119770 0.971639 0.370854
O8 O 1.157175 1.126939 0.810498
O9 O 1.136117 0.943685 0.818986
C10 C 1.084884 0.842969 0.301048
O11 O 1.125221 0.767955 0.724773
O12 O 1.073727 0.618570 0.516244
C13 C 1.102353 1.065988 0.302240
H14 H 1.07824 0.879521 0.781121
C15 C 1.089474 0.771373 0.151547
O16 O 1.107069 1.031124 0.175892
O17 O 1.108765 1.176295 0.382473
O18 O 1.067402 0.660971 0.095863
O19 O 1.095532 0.844865 0.081295
H20 H 1.02764 0.86674 0.0446662
C1 C 0.871533 1.051404 0.405803
C2 C 0.910884 1.175732 0.473775
C3 C 0.849655 0.985309 0.486950
C4 C 0.863802 0.982201 0.248148
C5 C 0.937715 1.223059 0.618696
C6 C 0.909776 1.268284 0.402866
C7 C 0.880230 1.028361 0.629146
O8 O 0.842825 0.873061 0.189502
O9 O 0.863883 1.056315 0.181014
C10 C 0.915116 1.157031 0.698952
O11 O 0.874779 1.232045 0.275227
O12 O 0.926273 1.381430 0.483756
C13 C 0.897647 0.934012 0.697760
H14 H 0.921762 1.12048 0.218879
C15 C 0.910526 1.228627 0.848453
O16 O 0.892931 0.968876 0.824108
O17 O 0.891235 0.823705 0.617527
O18 O 0.932598 1.339029 0.904137
O19 O 0.904468 1.155135 0.918705
H20 H 0.972364 1.13326 0.955334
N46 N 0.136261 0.454200 0.652445
N46 N -0.136261 0.545800 0.347555
N1 N 1.878857 0.704804 0.862681
H2 H 1.90344 0.731186 0.967456
H3 H 1.85073 0.778432 0.841139
H4 H 1.93722 0.674554 0.811214
C5 C 1.802939 0.609213 0.820546
C6 C 1.807422 0.492364 0.716164
C7 C 1.713146 0.638177 0.872394
C8 C 1.728738 0.402700 0.683520
H9 H 1.8789 0.464337 0.681516
C10 C 1.635576 0.546029 0.836906
H11 H 1.70854 0.728473 0.953349
C12 C 1.637598 0.430564 0.732393
H13 H 1.73618 0.308314 0.613011
H14 H 1.5683 0.567478 0.884623
C15 C 1.550811 0.327707 0.694032
C16 C 1.579713 0.251021 0.785971
C17 C 1.544551 0.227349 0.548447
C18 C 1.444300 0.380071 0.704270
C19 C 1.591222 0.287951 0.928485
C20 C 1.608361 0.136826 0.707281
C21 C 1.585260 0.119414 0.560197
C22 C 1.527071 0.239407 0.416899
C23 C 1.380161 0.348000 0.781626
C24 C 1.404254 0.451219 0.624259
C25 C 1.641198 0.209928 0.994173
H26 H 1.56504 0.376318 0.990507
C27 C 1.653239 0.058243 0.767985
C28 C 1.613415 0.028039 0.447947
C29 C 1.552230 0.144097 0.304606
H30 H 1.48068 0.30827 0.391889
C31 C 1.278932 0.371885 0.767581
H32 H 1.41489 0.314251 0.862452
C33 C 1.305061 0.482563 0.617001
H34 H 1.45269 0.470849 0.559869
C35 C 1.675222 0.096108 0.909713
H36 H 1.659 0.242788 1.10796
H37 H 1.65556 -0.0397104 0.704566
C38 C 1.594164 0.040253 0.317578
H39 H 1.64204 -0.0560437 0.460231
H40 H 1.54225 0.155121 0.204061
C41 C 1.241135 0.440833 0.684036
H42 H 1.23439 0.353263 0.836743
H43 H 1.27671 0.535035 0.551987
H44 H 1.72626 0.0466195 0.961515
H45 H 1.60045 -0.0401333 0.224633
N46 N 1.136261 0.454200 0.652445
H47 H 1.1197 0.538579 0.716949
H48 H 1.09651 0.386845 0.667246
H49 H 1.11506 0.446614 0.551408
N1 N 0.121143 0.295196 0.137319
H2 H 0.0965567 0.268814 0.0325439
H3 H 0.14927 0.221568 0.158861
H4 H 0.0627837 0.325446 0.188786
C5 C 0.197061 0.390787 0.179454
C6 C 0.192578 0.507636 0.283836
C7 C 0.286854 0.361823 0.127606
C8 C 0.271262 0.597300 0.316480
H9 H 0.121097 0.535663 0.318484
C10 C 0.364424 0.453971 0.163094
H11 H 0.291459 0.271527 0.0466511
C12 C 0.362402 0.569436 0.267607
H13 H 0.263818 0.691686 0.386989
H14 H 0.431696 0.432522 0.115377
C15 C 0.449189 0.672293 0.305968
C16 C 0.420287 0.748979 0.214029
C17 C 0.455449 0.772651 0.451553
C18 C 0.555700 0.619929 0.295730
C19 C 0.408778 0.712049 0.071515
C20 C 0.391639 0.863174 0.292719
C21 C 0.414740 0.880586 0.439803
C22 C 0.472929 0.760593 0.583101
C23 C 0.619839 0.652000 0.218374
C24 C 0.595746 0.548781 0.375741
C25 C 0.358802 0.790072 0.005827
H26 H 0.434961 0.623682 0.00949256
C27 C 0.346761 0.941757 0.232015
C28 C 0.386585 0.971961 0.552053
C29 C 0.447770 0.855903 0.695394
H30 H 0.51932 0.69173 0.608111
C31 C 0.721068 0.628115 0.232419
H32 H 0.585107 0.685749 0.137548
C33 C 0.694939 0.517437 0.382999
H34 H 0.547313 0.529151 0.440131
C35 C 0.324778 0.903892 0.090287
H36 H 0.341005 0.757212 -0.107962
H37 H 0.344442 1.03971 0.295434
C38 C 0.405836 0.959747 0.682422
H39 H 0.357958 1.05604 0.539769
H40 H 0.457753 0.844879 0.795939
C41 C 0.758865 0.559167 0.315964
H42 H 0.765614 0.646737 0.163257
H43 H 0.723294 0.464965 0.448013
H44 H 0.27374 0.953381 0.038485
H45 H 0.399549 1.04013 0.775367
N46 N 0.863739 0.545800 0.347555
H47 H 0.880297 0.461421 0.283051
H48 H 0.903487 0.613155 0.332754
H49 H 0.884938 0.553386 0.448592
C1 C 0.871533 0.051404 0.405803
C2 C 0.910884 0.175732 0.473775
C3 C 0.849655 -0.014691 0.486950
C4 C 0.863802 -0.017799 0.248148
C5 C 0.937715 0.223059 0.618696
C6 C 0.909776 0.268284 0.402866
C7 C 0.880230 0.028361 0.629146
O8 O 0.842825 -0.126939 0.189502
O9 O 0.863883 0.056315 0.181014
C10 C 0.915116 0.157031 0.698952
O11 O 0.874779 0.232045 0.275227
O12 O 0.926273 0.381430 0.483756
C13 C 0.897647 -0.065988 0.697760
H14 H 0.921762 0.120479 0.218879
C15 C 0.910526 0.228627 0.848453
O16 O 0.892931 -0.031124 0.824108
O17 O 0.891235 -0.176295 0.617527
O18 O 0.932598 0.339029 0.904137
O19 O 0.904468 0.155135 0.918705
H20 H 0.972364 0.13326 0.955334
N1 N 1.878857 1.704804 0.862681
H2 H 1.90344 1.73119 0.967456
H3 H 1.85073 1.77843 0.841139
H4 H 1.93722 1.67455 0.811214
C5 C 1.802939 1.609213 0.820546
C6 C 1.807422 1.492364 0.716164
C7 C 1.713146 1.638177 0.872394
C8 C 1.728738 1.402700 0.683520
H9 H 1.8789 1.46434 0.681516
C10 C 1.635576 1.546029 0.836906
H11 H 1.70854 1.72847 0.953349
C12 C 1.637598 1.430564 0.732393
H13 H 1.73618 1.30831 0.613011
H14 H 1.5683 1.56748 0.884623
C15 C 1.550811 1.327707 0.694032
C16 C 1.579713 1.251021 0.785971
C17 C 1.544551 1.227349 0.548447
C18 C 1.444300 1.380071 0.704270
C19 C 1.591222 1.287951 0.928485
C20 C 1.608361 1.136826 0.707281
C21 C 1.585260 1.119414 0.560197
C22 C 1.527071 1.239407 0.416899
C23 C 1.380161 1.348000 0.781626
C24 C 1.404254 1.451219 0.624259
C25 C 1.641198 1.209928 0.994173
H26 H 1.56504 1.37632 0.990507
C27 C 1.653239 1.058243 0.767985
C28 C 1.613415 1.028039 0.447947
C29 C 1.552230 1.144097 0.304606
H30 H 1.48068 1.30827 0.391889
C31 C 1.278932 1.371885 0.767581
H32 H 1.41489 1.31425 0.862452
C33 C 1.305061 1.482563 0.617001
H34 H 1.45269 1.47085 0.559869
C35 C 1.675222 1.096108 0.909713
H36 H 1.659 1.24279 1.10796
H37 H 1.65556 0.96029 0.704566
C38 C 1.594164 1.040253 0.317578
H39 H 1.64204 0.943956 0.460231
H40 H 1.54225 1.15512 0.204061
C41 C 1.241135 1.440833 0.684036
H42 H 1.23439 1.35326 0.836743
H43 H 1.27671 1.53504 0.551987
H44 H 1.72626 1.04662 0.961515
H45 H 1.60045 0.959867 0.224633
N46 N 1.136261 1.454200 0.652445
H47 H 1.1197 1.53858 0.716949
H48 H 1.09651 1.38684 0.667246
H49 H 1.11506 1.44661 0.551408
N1 N 0.121143 1.295196 0.137319
H2 H 0.0965567 1.26881 0.0325439
H3 H 0.14927 1.22157 0.158861
H4 H 0.0627837 1.32545 0.188786
C5 C 0.197061 1.390787 0.179454
C6 C 0.192578 1.507636 0.283836
C7 C 0.286854 1.361823 0.127606
C8 C 0.271262 1.597300 0.316480
H9 H 0.121097 1.53566 0.318484
C10 C 0.364424 1.453971 0.163094
H11 H 0.291459 1.27153 0.0466511
C12 C 0.362402 1.569436 0.267607
H13 H 0.263818 1.69169 0.386989
H14 H 0.431696 1.43252 0.115377
C15 C 0.449189 1.672293 0.305968
C16 C 0.420287 1.748979 0.214029
C17 C 0.455449 1.772651 0.451553
C18 C 0.555700 1.619929 0.295730
C19 C 0.408778 1.712049 0.071515
C20 C 0.391639 1.863174 0.292719
C21 C 0.414740 1.880586 0.439803
C22 C 0.472929 1.760593 0.583101
C23 C 0.619839 1.652000 0.218374
C24 C 0.595746 1.548781 0.375741
C25 C 0.358802 1.790072 0.005827
H26 H 0.434961 1.62368 0.00949256
C27 C 0.346761 1.941757 0.232015
C28 C 0.386585 1.971961 0.552053
C29 C 0.447770 1.855903 0.695394
H30 H 0.51932 1.69173 0.608111
C31 C 0.721068 1.628115 0.232419
H32 H 0.585107 1.68575 0.137548
C33 C 0.694939 1.517437 0.382999
H34 H 0.547313 1.52915 0.440131
C35 C 0.324778 1.903892 0.090287
H36 H 0.341005 1.75721 -0.107962
H37 H 0.344442 2.03971 0.295434
C38 C 0.405836 1.959747 0.682422
H39 H 0.357958 2.05604 0.539769
H40 H 0.457753 1.84488 0.795939
C41 C 0.758865 1.559167 0.315964
H42 H 0.765614 1.64674 0.163257
H43 H 0.723294 1.46496 0.448013
H44 H 0.27374 1.95338 0.038485
H45 H 0.399549 2.04013 0.775367
N46 N 0.863739 1.545800 0.347555
H47 H 0.880297 1.46142 0.283051
H48 H 0.903487 1.61316 0.332754
H49 H 0.884938 1.55339 0.448592
C1 C 1.128467 1.948596 0.594197
C2 C 1.089116 1.824268 0.526225
C3 C 1.150345 2.014691 0.513050
C4 C 1.136198 2.017799 0.751852
C5 C 1.062285 1.776941 0.381304
C6 C 1.090224 1.731716 0.597134
C7 C 1.119770 1.971639 0.370854
O8 O 1.157175 2.126939 0.810498
O9 O 1.136117 1.943685 0.818986
C10 C 1.084884 1.842969 0.301048
O11 O 1.125221 1.767955 0.724773
O12 O 1.073727 1.618570 0.516244
C13 C 1.102353 2.065988 0.302240
H14 H 1.07824 1.87952 0.781121
C15 C 1.089474 1.771373 0.151547
O16 O 1.107069 2.031124 0.175892
O17 O 1.108765 2.176295 0.382473
O18 O 1.067402 1.660971 0.095863
O19 O 1.095532 1.844865 0.081295
H20 H 1.02764 1.86674 0.0446662

#END
_database_code_depnum_ccdc_archive 'CCDC 955505'