# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_CIF
_database_code_depnum_ccdc_archive 'CCDC 1417706'
_audit_update_record             
;
2015-08-08 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,z
3 -x,-y,-z
4 1/2-x,1/2+y,-z
_cell_length_a                   8.7330(2)
_cell_length_b                   5.8710(3)
_cell_length_c                   15.3070(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.535(1)
_cell_angle_gamma                90
_cell_volume                     784.778
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.1790(2) 0.7137(3) 0.32013(12)
N1 N 0.0452(2) 0.3245(4) 0.34121(14)
C1 C 0.0451(3) 0.0878(5) 0.4742(2)
C2 C -0.0418(3) 0.1595(5) 0.3919(2)
C3 C 0.0870(3) 0.2682(5) 0.2638(2)
C4 C 0.1796(3) 0.4203(5) 0.2104(2)
C5 C 0.2285(3) 0.3505(5) 0.1278(2)
C6 C 0.3224(3) 0.4866(5) 0.0780(2)
C7 C 0.3686(3) 0.6968(5) 0.1103(2)
C8 C 0.3201(3) 0.7715(5) 0.1909(2)
C9 C 0.2250(3) 0.6354(5) 0.2414(2)
H1 H 0.193(3) 0.199(5) 0.1071(16)
H2 H 0.059(3) 0.116(5) 0.2399(16)
H3 H -0.068(3) 0.020(5) 0.3579(17)
H4 H 0.352(2) 0.918(5) 0.2138(15)
H5 H -0.144(3) 0.238(5) 0.4099(17)
H6 H 0.146(3) 0.016(4) 0.4559(15)
H7 H 0.436(3) 0.797(5) 0.0770(17)
H8 H 0.351(3) 0.433(5) 0.0200(18)
H9 H 0.069(3) 0.233(5) 0.5100(19)
H10 H 0.119(4) 0.583(7) 0.348(3)
C1B* C -0.0451(3) -0.0878(5) 0.5258(2)
C2B* C 0.0418(3) -0.1595(5) 0.6081(2)
N1B* N -0.0452(2) -0.3245(4) 0.65879(14)
C3B* C -0.0870(3) -0.2682(5) 0.7362(2)
C4B* C -0.1796(3) -0.4203(5) 0.7896(2)
C5B* C -0.2285(3) -0.3505(5) 0.8722(2)
C6B* C -0.3224(3) -0.4866(5) 0.9220(2)
C7B* C -0.3686(3) -0.6968(5) 0.8897(2)
C8B* C -0.3201(3) -0.7715(5) 0.8091(2)
C9B* C -0.2250(3) -0.6354(5) 0.7586(2)
O1B* O -0.1790(2) -0.7137(3) 0.67987(12)
H10B* H -0.119(4) -0.583(7) 0.652(3)
H4B* H -0.352(2) -0.918(5) 0.7862(15)
H7B* H -0.436(3) -0.797(5) 0.9230(17)
H8B* H -0.351(3) -0.433(5) 0.9800(18)
H1B* H -0.193(3) -0.199(5) 0.8929(16)
H2B* H -0.059(3) -0.116(5) 0.7601(16)
H3B* H 0.068(3) -0.020(5) 0.6421(17)
H5B* H 0.144(3) -0.238(5) 0.5901(17)
H6B* H -0.146(3) -0.016(4) 0.5441(15)
H9B* H -0.069(3) -0.233(5) 0.4900(19)

#END
####################################################################### 
# 
# 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_00000001
_database_code_depnum_ccdc_archive 'CCDC 1417707'
_audit_update_record             
;
2015-08-08 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   27.088(3)
_cell_length_b                   7.0125(7)
_cell_length_c                   7.4674(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.531(7)
_cell_angle_gamma                90.00
_cell_volume                     1402.77
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
F1 F 0.37301(4) -0.59377(14) 0.63442(16)
O1 O 0.30482(4) -0.31663(15) 0.54090(15)
H1A H 0.2905 -0.2138 0.4855
N1 N 0.28746(5) 0.04348(17) 0.44065(17)
C1 C 0.35017(5) -0.2839(2) 0.52828(19)
C2 C 0.38842(6) -0.4225(2) 0.5760(2)
C3 C 0.43690(7) -0.3952(3) 0.5661(3)
H3A H 0.4591(7) -0.489(3) 0.598(3)
C4 C 0.45304(7) -0.2206(3) 0.5017(4)
H4A H 0.4879(10) -0.207(4) 0.480(3)
C5 C 0.41911(7) -0.0801(3) 0.4544(3)
H5A H 0.4315(7) 0.043(3) 0.413(3)
C6 C 0.36819(6) -0.1064(2) 0.4688(2)
C7 C 0.33475(6) 0.0487(2) 0.4287(2)
H7A H 0.3484(6) 0.166(3) 0.391(2)
C8 C 0.25550(6) 0.2106(2) 0.4105(2)
H8B H 0.2253(6) 0.172(2) 0.330(2)
H8A H 0.2742(7) 0.306(3) 0.352(2)
F1 F 0.12699(4) 1.09377(14) 0.36558(16)
O1 O 0.19518(4) 0.81663(15) 0.45910(15)
H1A H 0.2095 0.7138 0.5145
N1 N 0.21254(5) 0.45652(17) 0.55935(17)
C1 C 0.14983(5) 0.7839(2) 0.47172(19)
C2 C 0.11158(6) 0.9225(2) 0.4240(2)
C3 C 0.06310(7) 0.8952(3) 0.4339(3)
H3A H 0.0409(7) 0.989(3) 0.402(3)
C4 C 0.04696(7) 0.7206(3) 0.4983(4)
H4A H 0.0121(10) 0.707(4) 0.520(3)
C5 C 0.08089(7) 0.5801(3) 0.5456(3)
H5A H 0.0685(7) 0.457(3) 0.587(3)
C6 C 0.13181(6) 0.6064(2) 0.5312(2)
C7 C 0.16525(6) 0.4513(2) 0.5713(2)
H7A H 0.1516(6) 0.334(3) 0.609(2)
C8 C 0.24450(6) 0.2894(2) 0.5895(2)
H8B H 0.2747(6) 0.328(2) 0.670(2)
H8A H 0.2258(7) 0.194(3) 0.648(2)
F1 F 0.62699(4) -0.59377(14) -0.13442(16)
O1 O 0.69518(4) -0.31663(15) -0.04090(15)
H1A H 0.7095 -0.2138 0.0145
N1 N 0.71254(5) 0.04348(17) 0.05935(17)
C1 C 0.64983(5) -0.2839(2) -0.02828(19)
C2 C 0.61158(6) -0.4225(2) -0.0760(2)
C3 C 0.56310(7) -0.3952(3) -0.0661(3)
H3A H 0.5409(7) -0.489(3) -0.098(3)
C4 C 0.54696(7) -0.2206(3) -0.0017(4)
H4A H 0.5121(10) -0.207(4) 0.020(3)
C5 C 0.58089(7) -0.0801(3) 0.0456(3)
H5A H 0.5685(7) 0.043(3) 0.087(3)
C6 C 0.63181(6) -0.1064(2) 0.0312(2)
C7 C 0.66525(6) 0.0487(2) 0.0713(2)
H7A H 0.6516(6) 0.166(3) 0.109(2)
C8 C 0.74450(6) 0.2106(2) 0.0895(2)
H8B H 0.7747(6) 0.172(2) 0.170(2)
H8A H 0.7258(7) 0.306(3) 0.148(2)
F1 F 0.87301(4) 1.09377(14) 0.13442(16)
O1 O 0.80482(4) 0.81663(15) 0.04090(15)
H1A H 0.7905 0.7138 -0.0145
N1 N 0.78746(5) 0.45652(17) -0.05935(17)
C1 C 0.85017(5) 0.7839(2) 0.02828(19)
C2 C 0.88842(6) 0.9225(2) 0.0760(2)
C3 C 0.93690(7) 0.8952(3) 0.0661(3)
H3A H 0.9591(7) 0.989(3) 0.098(3)
C4 C 0.95304(7) 0.7206(3) 0.0017(4)
H4A H 0.9879(10) 0.707(4) -0.020(3)
C5 C 0.91911(7) 0.5801(3) -0.0456(3)
H5A H 0.9315(7) 0.457(3) -0.087(3)
C6 C 0.86819(6) 0.6064(2) -0.0312(2)
C7 C 0.83475(6) 0.4513(2) -0.0713(2)
H7A H 0.8484(6) 0.334(3) -0.109(2)
C8 C 0.75550(6) 0.2894(2) -0.0895(2)
H8B H 0.7253(6) 0.328(2) -0.170(2)
H8A H 0.7742(7) 0.194(3) -0.148(2)
F1 F 0.62699(4) -0.59377(14) 0.86558(16)
O1 O 0.69518(4) -0.31663(15) 0.95910(15)
H1A H 0.7095 -0.2138 1.0145
N1 N 0.71254(5) 0.04348(17) 1.05935(17)
C1 C 0.64983(5) -0.2839(2) 0.97172(19)
C2 C 0.61158(6) -0.4225(2) 0.9240(2)
C3 C 0.56310(7) -0.3952(3) 0.9339(3)
H3A H 0.5409(7) -0.489(3) 0.902(3)
C4 C 0.54696(7) -0.2206(3) 0.9983(4)
H4A H 0.5121(10) -0.207(4) 1.020(3)
C5 C 0.58089(7) -0.0801(3) 1.0456(3)
H5A H 0.5685(7) 0.043(3) 1.087(3)
C6 C 0.63181(6) -0.1064(2) 1.0312(2)
C7 C 0.66525(6) 0.0487(2) 1.0713(2)
H7A H 0.6516(6) 0.166(3) 1.109(2)
C8 C 0.74450(6) 0.2106(2) 1.0895(2)
H8B H 0.7747(6) 0.172(2) 1.170(2)
H8A H 0.7258(7) 0.306(3) 1.148(2)
F1 F 0.87301(4) 1.09377(14) 1.13442(16)
O1 O 0.80482(4) 0.81663(15) 1.04090(15)
H1A H 0.7905 0.7138 0.9855
N1 N 0.78746(5) 0.45652(17) 0.94065(17)
C1 C 0.85017(5) 0.7839(2) 1.02828(19)
C2 C 0.88842(6) 0.9225(2) 1.0760(2)
C3 C 0.93690(7) 0.8952(3) 1.0661(3)
H3A H 0.9591(7) 0.989(3) 1.098(3)
C4 C 0.95304(7) 0.7206(3) 1.0017(4)
H4A H 0.9879(10) 0.707(4) 0.980(3)
C5 C 0.91911(7) 0.5801(3) 0.9544(3)
H5A H 0.9315(7) 0.457(3) 0.913(3)
C6 C 0.86819(6) 0.6064(2) 0.9688(2)
C7 C 0.83475(6) 0.4513(2) 0.9287(2)
H7A H 0.8484(6) 0.334(3) 0.891(2)
C8 C 0.75550(6) 0.2894(2) 0.9105(2)
H8B H 0.7253(6) 0.328(2) 0.830(2)
H8A H 0.7742(7) 0.194(3) 0.852(2)
F1 F 0.87301(4) -0.09377(14) 0.63442(16)
O1 O 0.80482(4) 0.18337(15) 0.54090(15)
H1A H 0.7905 0.2862 0.4855
N1 N 0.78746(5) 0.54348(17) 0.44065(17)
C1 C 0.85017(5) 0.2161(2) 0.52828(19)
C2 C 0.88842(6) 0.0775(2) 0.5760(2)
C3 C 0.93690(7) 0.1048(3) 0.5661(3)
H3A H 0.9591(7) 0.011(3) 0.598(3)
C4 C 0.95304(7) 0.2794(3) 0.5017(4)
H4A H 0.9879(10) 0.293(4) 0.480(3)
C5 C 0.91911(7) 0.4199(3) 0.4544(3)
H5A H 0.9315(7) 0.543(3) 0.413(3)
C6 C 0.86819(6) 0.3936(2) 0.4688(2)
C7 C 0.83475(6) 0.5487(2) 0.4287(2)
H7A H 0.8484(6) 0.666(3) 0.391(2)
C8 C 0.75550(6) 0.7106(2) 0.4105(2)
H8B H 0.7253(6) 0.672(2) 0.330(2)
H8A H 0.7742(7) 0.806(3) 0.352(2)
F1 F 0.62699(4) 1.59377(14) 0.36558(16)
O1 O 0.69518(4) 1.31663(15) 0.45910(15)
H1A H 0.7095 1.2138 0.5145
N1 N 0.71254(5) 0.95652(17) 0.55935(17)
C1 C 0.64983(5) 1.2839(2) 0.47172(19)
C2 C 0.61158(6) 1.4225(2) 0.4240(2)
C3 C 0.56310(7) 1.3952(3) 0.4339(3)
H3A H 0.5409(7) 1.489(3) 0.402(3)
C4 C 0.54696(7) 1.2206(3) 0.4983(4)
H4A H 0.5121(10) 1.207(4) 0.520(3)
C5 C 0.58089(7) 1.0801(3) 0.5456(3)
H5A H 0.5685(7) 0.957(3) 0.587(3)
C6 C 0.63181(6) 1.1064(2) 0.5312(2)
C7 C 0.66525(6) 0.9513(2) 0.5713(2)
H7A H 0.6516(6) 0.834(3) 0.609(2)
C8 C 0.74450(6) 0.7894(2) 0.5895(2)
H8B H 0.7747(6) 0.828(2) 0.670(2)
H8A H 0.7258(7) 0.694(3) 0.648(2)
F1 F 0.12699(4) -0.09377(14) -0.13442(16)
O1 O 0.19518(4) 0.18337(15) -0.04090(15)
H1A H 0.2095 0.2862 0.0145
N1 N 0.21254(5) 0.54348(17) 0.05935(17)
C1 C 0.14983(5) 0.2161(2) -0.02828(19)
C2 C 0.11158(6) 0.0775(2) -0.0760(2)
C3 C 0.06310(7) 0.1048(3) -0.0661(3)
H3A H 0.0409(7) 0.011(3) -0.098(3)
C4 C 0.04696(7) 0.2794(3) -0.0017(4)
H4A H 0.0121(10) 0.293(4) 0.020(3)
C5 C 0.08089(7) 0.4199(3) 0.0456(3)
H5A H 0.0685(7) 0.543(3) 0.087(3)
C6 C 0.13181(6) 0.3936(2) 0.0312(2)
C7 C 0.16525(6) 0.5487(2) 0.0713(2)
H7A H 0.1516(6) 0.666(3) 0.109(2)
C8 C 0.24450(6) 0.7106(2) 0.0895(2)
H8B H 0.2747(6) 0.672(2) 0.170(2)
H8A H 0.2258(7) 0.806(3) 0.148(2)
F1 F 0.37301(4) 1.59377(14) 0.13442(16)
O1 O 0.30482(4) 1.31663(15) 0.04090(15)
H1A H 0.2905 1.2138 -0.0145
N1 N 0.28746(5) 0.95652(17) -0.05935(17)
C1 C 0.35017(5) 1.2839(2) 0.02828(19)
C2 C 0.38842(6) 1.4225(2) 0.0760(2)
C3 C 0.43690(7) 1.3952(3) 0.0661(3)
H3A H 0.4591(7) 1.489(3) 0.098(3)
C4 C 0.45304(7) 1.2206(3) 0.0017(4)
H4A H 0.4879(10) 1.207(4) -0.020(3)
C5 C 0.41911(7) 1.0801(3) -0.0456(3)
H5A H 0.4315(7) 0.957(3) -0.087(3)
C6 C 0.36819(6) 1.1064(2) -0.0312(2)
C7 C 0.33475(6) 0.9513(2) -0.0713(2)
H7A H 0.3484(6) 0.834(3) -0.109(2)
C8 C 0.25550(6) 0.7894(2) -0.0895(2)
H8B H 0.2253(6) 0.828(2) -0.170(2)
H8A H 0.2742(7) 0.694(3) -0.148(2)
F1 F 0.12699(4) -0.09377(14) 0.86558(16)
O1 O 0.19518(4) 0.18337(15) 0.95910(15)
H1A H 0.2095 0.2862 1.0145
N1 N 0.21254(5) 0.54348(17) 1.05935(17)
C1 C 0.14983(5) 0.2161(2) 0.97172(19)
C2 C 0.11158(6) 0.0775(2) 0.9240(2)
C3 C 0.06310(7) 0.1048(3) 0.9339(3)
H3A H 0.0409(7) 0.011(3) 0.902(3)
C4 C 0.04696(7) 0.2794(3) 0.9983(4)
H4A H 0.0121(10) 0.293(4) 1.020(3)
C5 C 0.08089(7) 0.4199(3) 1.0456(3)
H5A H 0.0685(7) 0.543(3) 1.087(3)
C6 C 0.13181(6) 0.3936(2) 1.0312(2)
C7 C 0.16525(6) 0.5487(2) 1.0713(2)
H7A H 0.1516(6) 0.666(3) 1.109(2)
C8 C 0.24450(6) 0.7106(2) 1.0895(2)
H8B H 0.2747(6) 0.672(2) 1.170(2)
H8A H 0.2258(7) 0.806(3) 1.148(2)
F1 F 0.37301(4) 1.59377(14) 1.13442(16)
O1 O 0.30482(4) 1.31663(15) 1.04090(15)
H1A H 0.2905 1.2138 0.9855
N1 N 0.28746(5) 0.95652(17) 0.94065(17)
C1 C 0.35017(5) 1.2839(2) 1.02828(19)
C2 C 0.38842(6) 1.4225(2) 1.0760(2)
C3 C 0.43690(7) 1.3952(3) 1.0661(3)
H3A H 0.4591(7) 1.489(3) 1.098(3)
C4 C 0.45304(7) 1.2206(3) 1.0017(4)
H4A H 0.4879(10) 1.207(4) 0.980(3)
C5 C 0.41911(7) 1.0801(3) 0.9544(3)
H5A H 0.4315(7) 0.957(3) 0.913(3)
C6 C 0.36819(6) 1.1064(2) 0.9688(2)
C7 C 0.33475(6) 0.9513(2) 0.9287(2)
H7A H 0.3484(6) 0.834(3) 0.891(2)
C8 C 0.25550(6) 0.7894(2) 0.9105(2)
H8B H 0.2253(6) 0.828(2) 0.830(2)
H8A H 0.2742(7) 0.694(3) 0.852(2)

#END
####################################################################### 
# 
# 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_CIF
_database_code_depnum_ccdc_archive 'CCDC 1417708'
_audit_update_record             
;
2015-08-08 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
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                   9.3654(12)
_cell_length_b                   5.7915(7)
_cell_length_c                   16.042(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.140(3)
_cell_angle_gamma                90
_cell_volume                     869.941
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.40856(12) 0.1605(2) 0.57854(7)
O1 O 0.58801(11) 0.49440(19) 0.58620(7)
H1 H 0.50060 0.40870 0.57080
C1 C 0.03161(16) 0.1125(3) 0.48498(11)
H2 H -0.04300 0.22860 0.48280
H3 H 0.06540 0.09090 0.42880
C2 C 0.15527(15) 0.2017(3) 0.54006(11)
H4 H 0.18110 0.35550 0.52170
H5 H 0.12350 0.21340 0.59710
C3 C 0.28629(15) 0.0482(3) 0.53794(10)
H6 H 0.26650 -0.09630 0.56600
H7 H 0.30870 0.01360 0.48050
C4 C 0.47832(14) 0.0557(3) 0.63635(9)
H8 H 0.44830 -0.08920 0.65380
C5 C 0.60479(13) 0.1609(2) 0.67540(8)
C6 C 0.65597(15) 0.3760(3) 0.64736(9)
C7 C 0.77993(15) 0.4693(3) 0.68358(9)
H9 H 0.81480 0.61000 0.66480
C8 C 0.85107(15) 0.3532(3) 0.74722(9)
H10 H 0.93360 0.41640 0.77090
C9 C 0.80063(15) 0.1434(3) 0.77610(9)
H11 H 0.84820 0.06740 0.81950
C10 C 0.67894(15) 0.0480(3) 0.73981(9)
H12 H 0.64600 -0.09370 0.75870
N1B* N -0.40856(12) -0.1605(2) 0.42146(7)
O1B* O -0.58801(11) -0.49440(19) 0.41380(7)
H1B* H -0.50060 -0.40870 0.42920
C1B* C -0.03161(16) -0.1125(3) 0.51502(11)
H2B* H 0.04300 -0.22860 0.51720
H3B* H -0.06540 -0.09090 0.57120
C2B* C -0.15527(15) -0.2017(3) 0.45994(11)
H4B* H -0.18110 -0.35550 0.47830
H5B* H -0.12350 -0.21340 0.40290
C3B* C -0.28629(15) -0.0482(3) 0.46206(10)
H6B* H -0.26650 0.09630 0.43400
H7B* H -0.30870 -0.01360 0.51950
C4B* C -0.47832(14) -0.0557(3) 0.36365(9)
H8B* H -0.44830 0.08920 0.34620
C5B* C -0.60479(13) -0.1609(2) 0.32460(8)
C6B* C -0.65597(15) -0.3760(3) 0.35264(9)
C7B* C -0.77993(15) -0.4693(3) 0.31642(9)
H9B* H -0.81480 -0.61000 0.33520
C8B* C -0.85107(15) -0.3532(3) 0.25278(9)
H10B* H -0.93360 -0.41640 0.22910
C9B* C -0.80063(15) -0.1434(3) 0.22390(9)
H11B* H -0.84820 -0.06740 0.18050
C10B* C -0.67894(15) -0.0480(3) 0.26019(9)
H12B* H -0.64600 0.09370 0.24130

#END
####################################################################### 
# 
# 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_CIF
_database_code_depnum_ccdc_archive 'CCDC 1417709'
_audit_update_record             
;
2015-08-08 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P c'
_symmetry_Int_Tables_number      7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
_cell_length_a                   16.3631(18)
_cell_length_b                   5.6428(5)
_cell_length_c                   9.1251(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.418(10)
_cell_angle_gamma                90
_cell_volume                     825.879
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.6136(3) -0.3963(8) 1.0580(5)
O1 O 0.5394(2) -0.4934(6) 0.9954(4)
H1 H 0.509(4) -0.370(13) 0.926(8)
C2 C 0.6654(3) -0.5159(8) 1.1735(5)
H2 H 0.64860 -0.66400 1.20720
C3 C 0.7412(3) -0.4194(9) 1.2391(5)
H3 H 0.77580 -0.50080 1.31920
C4 C 0.7677(3) -0.2056(10) 1.1901(5)
H4 H 0.82050 -0.14230 1.23500
C5 C 0.7167(3) -0.0856(8) 1.0758(5)
H5 H 0.73450 0.06150 1.04240
C6 C 0.6386(3) -0.1786(8) 1.0082(5)
C7 C 0.5854(3) -0.0465(9) 0.8896(5)
H6 H 0.60390 0.10090 0.85770
N1 N 0.5136(2) -0.1280(8) 0.8277(4)
C8 C 0.4629(3) 0.0083(11) 0.7050(6)
H7 H 0.44040 -0.10030 0.62160
H8 H 0.49880 0.12620 0.66780
C9 C 0.3923(3) 0.1336(8) 0.7537(5)
H9 H 0.41460 0.23600 0.84050
H10 H 0.35480 0.01520 0.78600
C10 C 0.3429(3) 0.2840(8) 0.6292(5)
H11 H 0.38180 0.38800 0.58860
H12 H 0.31520 0.17880 0.54750
C11 C 0.2775(3) 0.4361(8) 0.6801(5)
H13 H 0.23990 0.33220 0.72410
H14 H 0.30550 0.54450 0.75960
C12 C 0.2258(3) 0.5808(8) 0.5570(5)
H15 H 0.19070 0.69410 0.60000
H16 H 0.26270 0.67230 0.50420
N2 N 0.1725(2) 0.4217(7) 0.4515(4)
C13 C 0.0976(3) 0.4839(8) 0.3955(4)
H17 H 0.07610 0.62740 0.42700
C14 C 0.0450(3) 0.3362(8) 0.2837(5)
C15 C 0.0739(3) 0.1168(8) 0.2413(4)
O2 O 0.1500(2) 0.0338(6) 0.3046(3)
H18 H 0.186(4) 0.165(11) 0.400(7)
C16 C 0.0243(3) -0.0141(8) 0.1298(5)
H19 H 0.04430 -0.15980 0.09850
C17 C -0.0544(3) 0.0656(10) 0.0634(5)
H20 H -0.08810 -0.02650 -0.01260
C18 C -0.0842(3) 0.2768(9) 0.1066(6)
H21 H -0.13840 0.33030 0.06120
C19 C -0.0346(3) 0.4115(8) 0.2171(5)
H22 H -0.05530 0.55690 0.24760

#END
####################################################################### 
# 
# 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_00000001
_database_code_depnum_ccdc_archive 'CCDC 1417710'
_audit_update_record             
;
2015-08-08 deposited with the CCDC.
2015-09-23 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2-x,1/2-y,-z
7 x,-y,1/2+z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   43.6905(10)
_cell_length_b                   4.7258(1)
_cell_length_c                   9.8928(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.935(2)
_cell_angle_gamma                90
_cell_volume                     2027.65
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.63065(3) 0.8920(3) 0.86876(12)
H1 H 0.6186(5) 0.787(5) 0.816(2)
N1 N 0.61425(3) 0.4953(3) 0.69663(13)
C1 C 0.66008(4) 0.8348(4) 0.84965(15)
C2 C 0.68388(4) 0.9845(4) 0.92417(17)
H2 H 0.67930 1.12510 0.98740
C3 C 0.71405(4) 0.9284(4) 0.90596(19)
H3 H 0.73020 1.03030 0.95770
C4 C 0.72134(4) 0.7262(4) 0.81367(19)
H4 H 0.74220 0.69160 0.80090
C5 C 0.69785(4) 0.5759(4) 0.74073(18)
H5 H 0.70270 0.43580 0.67790
C6 C 0.66712(4) 0.6252(3) 0.75711(15)
C7 C 0.64264(4) 0.4541(4) 0.68374(15)
H6 H 0.64800 0.30820 0.62490
C8 C 0.59137(4) 0.3110(4) 0.62109(16)
H7 H 0.57920 0.21400 0.68540
H8 H 0.60200 0.16490 0.57200
C9 C 0.56994(4) 0.4833(4) 0.51955(16)
H9 H 0.55900 0.62500 0.56960
H10 H 0.58240 0.58670 0.45840
C10 C 0.54637(4) 0.2996(4) 0.43422(16)
H11 H 0.53510 0.18450 0.49570
H12 H 0.55730 0.16830 0.37860
C11 C 0.52325(3) 0.4723(4) 0.34047(16)
H13 H 0.53470 0.59290 0.28180
H14 H 0.51190 0.59900 0.39680
C12 C 0.50000 0.2941(5) 0.25000
H15 H 0.48880 0.17070 0.30820
H16 H 0.51120 0.17070 0.19180
O1B* O 0.36935(3) 0.8920(3) -0.36876(12)
H1B* H 0.3814(5) 0.787(5) -0.316(2)
N1B* N 0.38575(3) 0.4953(3) -0.19663(13)
C1B* C 0.33992(4) 0.8348(4) -0.34965(15)
C2B* C 0.31612(4) 0.9845(4) -0.42417(17)
H2B* H 0.32070 1.12510 -0.48740
C3B* C 0.28595(4) 0.9284(4) -0.40596(19)
H3B* H 0.26980 1.03030 -0.45770
C4B* C 0.27866(4) 0.7262(4) -0.31367(19)
H4B* H 0.25780 0.69160 -0.30090
C5B* C 0.30215(4) 0.5759(4) -0.24073(18)
H5B* H 0.29730 0.43580 -0.17790
C6B* C 0.33288(4) 0.6252(3) -0.25711(15)
C7B* C 0.35736(4) 0.4541(4) -0.18374(15)
H6B* H 0.35200 0.30820 -0.12490
C8B* C 0.40863(4) 0.3110(4) -0.12109(16)
H7B* H 0.42080 0.21400 -0.18540
H8B* H 0.39800 0.16490 -0.07200
C9B* C 0.43006(4) 0.4833(4) -0.01955(16)
H9B* H 0.44100 0.62500 -0.06960
H10B* H 0.41760 0.58670 0.04160
C10B* C 0.45363(4) 0.2996(4) 0.06578(16)
H11B* H 0.46490 0.18450 0.00430
H12B* H 0.44270 0.16830 0.12140
C11B* C 0.47675(3) 0.4723(4) 0.15953(16)
H13B* H 0.46530 0.59290 0.21820
H14B* H 0.48810 0.59900 0.10320

#END
