# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_157
_database_code_depnum_ccdc_archive 'CCDC 1516204'
_audit_update_record             
;
2016-11-10 deposited with the CCDC.
2017-05-05 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   23.191(8)
_cell_length_b                   5.2256(13)
_cell_length_c                   16.932(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.63(3)
_cell_angle_gamma                90.00
_cell_volume                     2028.7
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.4692(2) 0.4349(9) -0.4003(3)
N1 N 0.3409(2) 0.4084(11) -0.1480(3)
C1 C 0.4650(3) 0.2287(14) -0.4558(4)
H1B H 0.4896 0.2626 -0.4954
H1C H 0.4254 0.2113 -0.4813
H1D H 0.4773 0.0732 -0.4281
O2 O 0.22322(19) 0.6028(9) 0.1550(3)
N2 N 0.3506(2) 0.5910(11) -0.0984(3)
C2 C 0.4368(3) 0.4153(14) -0.3401(4)
C3 C 0.4465(3) 0.6078(13) -0.2824(4)
H3A H 0.4736 0.7355 -0.2875
O3 O 0.1352(2) 0.8080(9) 0.2340(3)
C4 C 0.4168(3) 0.6116(13) -0.2186(4)
H4A H 0.4240 0.7412 -0.1808
O4 O 0.0431(2) 0.3865(10) 0.1981(3)
C5 C 0.3756(3) 0.4216(14) -0.2098(4)
O5 O 0.0730(2) 0.1869(11) 0.0025(3)
C6 C 0.3668(3) 0.2292(14) -0.2665(4)
H6A H 0.3404 0.0991 -0.2610
O6 O 0.1971(2) 0.2626(10) 0.0483(3)
C7 C 0.3966(3) 0.2270(13) -0.3313(4)
H7A H 0.3896 0.0976 -0.3692
C8 C 0.3156(3) 0.5834(13) -0.0361(4)
C9 C 0.3285(3) 0.7672(13) 0.0212(4)
H9A H 0.3580 0.8841 0.0162
C10 C 0.2989(3) 0.7852(13) 0.0870(4)
H10A H 0.3085 0.9124 0.1251
C11 C 0.2553(3) 0.6130(14) 0.0948(4)
C12 C 0.2417(3) 0.4269(14) 0.0355(4)
C13 C 0.2714(3) 0.4059(12) -0.0289(4)
H13A H 0.2623 0.2772 -0.0667
C14 C 0.2335(3) 0.7984(14) 0.2141(4)
H14A H 0.2267 0.9658 0.1897
H14B H 0.2735 0.7911 0.2409
C15 C 0.1922(3) 0.7521(15) 0.2723(4)
H15A H 0.1946 0.5751 0.2897
H15B H 0.2022 0.8609 0.3188
C16 C 0.0909(3) 0.7410(15) 0.2795(4)
H16A H 0.0565 0.8434 0.2618
H16B H 0.1041 0.7818 0.3352
C17 C 0.0743(3) 0.4587(16) 0.2728(4)
H17A H 0.1097 0.3572 0.2831
H17B H 0.0509 0.4183 0.3141
C18 C 0.0783(3) 0.3603(14) 0.1362(4)
H18A H 0.1141 0.2700 0.1559
H18B H 0.0882 0.5272 0.1170
C19 C 0.0425(3) 0.2101(16) 0.0700(4)
H19A H 0.0345 0.0410 0.0894
H19B H 0.0055 0.2959 0.0538
C20 C 0.1163(4) -0.0046(15) 0.0094(4)
H20A H 0.1028 -0.1488 -0.0245
H20B H 0.1243 -0.0645 0.0641
C21 C 0.1712(3) 0.1037(14) -0.0154(4)
H21A H 0.1976 -0.0331 -0.0248
H21B H 0.1619 0.2027 -0.0642

#END
