# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# 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
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_1
_audit_creation_method           
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_creation_date             2013-08-09
_audit_update_record             2013-08-09
_chemical_formula_sum            'C96 O8 N24 H76'
_chemical_formula_weight         1693.812
_cell_length_a                   15.4686(21)
_cell_length_b                   7.1733(9)
_cell_length_c                   23.1540(31)
_cell_angle_alpha                90.000
_cell_angle_beta                 104.225(3)
_cell_angle_gamma                90.000
_cell_volume                     2490.4(6)
_symmetry_int_tables_number      13
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_symmetry_space_group_name_Hall  -P_2yc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
C ? 1.200
O ? 1.200
N ? 1.200
H ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
C17 C 0.3586 1.3881 0.2064 0.426 4 g ? d Uani ?
O1 O 0.3757 1.5579 0.2140 0.426 4 g ? d Uiso 0.06031
N3 N 0.3341 1.3078 0.1512 0.426 4 g ? d Uiso 0.01116
H3A H 0.3377 1.1836 0.1468 0.426 4 g ? d Uiso -1.20000
N4 N 0.3044 1.4297 0.0992 0.426 4 g ? d Uiso 0.06001
H4A H 0.3011 1.5537 0.1042 0.426 4 g ? d Uiso -1.20000
H4B H 0.2889 1.3806 0.0623 0.426 4 g ? d Uiso -1.20000
C17' C 0.3586 1.3881 0.2064 0.574 4 g ? d Uani ?
O1' O 0.3281 1.5453 0.2130 0.574 4 g ? d Uiso 0.04172
N3' N 0.3662 1.3265 0.1551 0.574 4 g ? d Uiso 0.01739
H3'A H 0.3838 1.2088 0.1510 0.574 4 g ? d Uiso -1.20000
N4' N 0.3482 1.4520 0.1050 0.574 4 g ? d Uiso 0.05790
H4'A H 0.3306 1.5694 0.1098 0.574 4 g ? d Uiso -1.20000
H4'B H 0.3531 1.4133 0.0690 0.574 4 g ? d Uiso -1.20000
C1 C 0.6547 0.7713 0.4968 1.000 4 g ? d Uani ?
C2 C 0.6728 0.9287 0.4644 1.000 4 g ? d Uani ?
H2 H 0.7289 0.9885 0.4693 1.000 4 g ? d Uiso -1.20000
C3 C 0.5958 0.9784 0.4253 1.000 4 g ? d Uani ?
H3 H 0.5887 1.0791 0.3979 1.000 4 g ? d Uiso -1.20000
C4 C 0.5274 0.8541 0.4324 1.000 4 g ? d Uani ?
C5 C 0.4396 0.8504 0.3975 1.000 4 g ? d Uani ?
C6 C 0.3737 0.7244 0.4025 1.000 4 g ? d Uani ?
C7 C 0.2829 0.7277 0.3663 1.000 4 g ? d Uani ?
H7 H 0.2588 0.8132 0.3351 1.000 4 g ? d Uiso -1.20000
C8 C 0.2395 0.5880 0.3849 1.000 4 g ? d Uani ?
H8 H 0.1785 0.5564 0.3696 1.000 4 g ? d Uiso -1.20000
C9 C 0.3019 0.4937 0.4326 1.000 4 g ? d Uani ?
C10 C 0.2828 0.3332 0.4613 1.000 4 g ? d Uani ?
C11 C 0.4181 0.9913 0.3478 1.000 4 g ? d Uani ?
C12 C 0.4149 1.1809 0.3598 1.000 4 g ? d Uani ?
H12 H 0.4264 1.2234 0.3998 1.000 4 g ? d Uiso -1.20000
C13 C 0.3949 1.3065 0.3136 1.000 4 g ? d Uani ?
H13 H 0.3911 1.4355 0.3220 1.000 4 g ? d Uiso -1.20000
C14 C 0.3802 1.2479 0.2551 1.000 4 g ? d Uani ?
C15 C 0.3842 1.0601 0.2433 1.000 4 g ? d Uani ?
H15 H 0.3743 1.0180 0.2033 1.000 4 g ? d Uiso -1.20000
C16 C 0.4024 0.9337 0.2892 1.000 4 g ? d Uani ?
H16 H 0.4042 0.8045 0.2806 1.000 4 g ? d Uiso -1.20000
C18 C 0.1888 0.2647 0.4479 1.000 4 g ? d Uani ?
C19 C 0.1214 0.3724 0.4609 1.000 4 g ? d Uani ?
H19 H 0.1347 0.4926 0.4780 1.000 4 g ? d Uiso -1.20000
C20 C 0.0348 0.3052 0.4491 1.000 4 g ? d Uani ?
H20 H -0.0111 0.3804 0.4576 1.000 4 g ? d Uiso -1.20000
C21 C 0.0148 0.1285 0.4249 1.000 4 g ? d Uani ?
C22 C 0.0816 0.0242 0.4108 1.000 4 g ? d Uani ?
H22 H 0.0684 -0.0953 0.3931 1.000 4 g ? d Uiso -1.20000
C23 C 0.1674 0.0922 0.4221 1.000 4 g ? d Uani ?
H23 H 0.2126 0.0188 0.4120 1.000 4 g ? d Uiso -1.20000
C24 C -0.0774 0.0583 0.4140 1.000 4 g ? d Uani ?
N1 N 0.5656 0.7307 0.4770 1.000 4 g ? d Uani ?
H1 H 0.5375 0.6407 0.4907 1.000 4 g ? d Uiso -1.20000
N2 N 0.3834 0.5804 0.4427 1.000 4 g ? d Uani ?
N5 N -0.0909 -0.1016 0.3854 1.000 4 g ? d Uani ?
H5A H -0.0474 -0.1559 0.3734 1.000 4 g ? d Uiso -1.20000
N6 N -0.1778 -0.1867 0.3740 1.000 4 g ? d Uani ?
H6A H -0.2211 -0.1317 0.3862 1.000 4 g ? d Uiso -1.20000
H6B H -0.1876 -0.2937 0.3549 1.000 4 g ? d Uiso -1.20000
O2 O -0.1370 0.1390 0.4300 1.000 4 g ? d Uani ?


_database_code_depnum_ccdc_archive 'CCDC 955396'
