# Electronic Supplementary Material (ESI) for RSC Advances
# 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
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#  except for the purpose of generating routine backup copies
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#  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_sp-221_0m
#TrackingRef '19008_web_deposit_cif_file_0_Dr.Md.LokmanH.Choudhury_1364568583.sp-221_0m.cif'

_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                   8.3460(7)
_cell_length_b                   13.0841(11)
_cell_length_c                   15.5620(14)
_cell_angle_alpha                104.547(3)
_cell_angle_beta                 90.920(3)
_cell_angle_gamma                95.709(3)
_cell_volume                     1635.24
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.5930(4) 0.3807(2) -0.2222(2)
H1A H 0.6594 0.4475 -0.2068
H1B H 0.4935 0.3880 -0.1922
H1C H 0.5708 0.3595 -0.2852
N3 N 0.8001(3) 0.11653(18) -0.07879(15)
N2 N 0.8290(3) 0.15898(16) -0.21946(15)
N1 N 0.7663(3) 0.23434(17) -0.25284(17)
O2 O 0.4994(2) 0.14108(14) 0.13429(12)
O1 O 0.4050(2) 0.28127(15) 0.10723(13)
C12 C 0.6167(3) 0.21386(18) 0.01842(16)
C10 C 0.5976(3) 0.06085(19) 0.11548(17)
C11 C 0.5035(3) 0.21685(19) 0.08683(17)
C5 C 0.7010(3) 0.04977(18) 0.04532(17)
C13 C 0.6209(3) 0.30481(18) -0.02644(16)
H13 H 0.5097 0.3197 -0.0346
C14 C 0.6865(3) 0.26663(18) -0.11639(17)
C4 C 0.7062(3) 0.12899(18) -0.00655(16)
C3 C 0.7773(3) 0.18002(18) -0.13682(17)
C7 C 0.7830(4) -0.1054(2) 0.0838(2)
H7 H 0.8464 -0.1615 0.0732
C6 C 0.7938(4) -0.0359(2) 0.0305(2)
H6 H 0.8637 -0.0459 -0.0161
C9 C 0.5851(4) -0.0094(2) 0.16922(19)
H9 H 0.5145 -0.0004 0.2155
C2 C 0.6794(3) 0.29809(19) -0.19438(18)
C15 C 0.7163(3) 0.40750(18) 0.03000(18)
C8 C 0.6789(4) -0.0930(2) 0.1530(2)
H8 H 0.6721 -0.1407 0.1885
C20 C 0.7254(6) 0.4975(3) 0.0007(3)
H20 H 0.6740 0.4948 -0.0534
C18 C 0.8834(5) 0.5995(3) 0.1247(3)
H18 H 0.9465 0.6615 0.1542
C17 C 0.8666(7) 0.5152(3) 0.1582(4)
H17 H 0.9088 0.5207 0.2151
C16 C 0.7861(6) 0.4180(3) 0.1091(3)
H16 H 0.7818 0.3594 0.1330
C19 C 0.8068(7) 0.5922(3) 0.0473(3)
H19 H 0.8085 0.6516 0.0245
H3N H 0.827(4) 0.060(2) -0.100(2)
H1N H 0.781(4) 0.231(2) -0.309(2)
N6 N 0.0192(3) 0.98901(18) 0.69154(16)
N5 N -0.1239(3) 0.91036(17) 0.79440(16)
N4 N -0.1595(3) 0.80609(18) 0.79605(18)
O4 O 0.2694(3) 0.94171(16) 0.45792(14)
O3 O 0.2091(3) 0.76935(17) 0.43088(13)
C31 C 0.1264(3) 0.8701(2) 0.56707(17)
C33 C -0.0300(3) 0.79702(19) 0.67446(17)
C22 C -0.0446(3) 0.90210(19) 0.72054(18)
C23 C 0.1043(3) 0.9712(2) 0.61621(17)
C24 C 0.1769(3) 1.0630(2) 0.58804(19)
C32 C 0.0586(3) 0.76781(19) 0.59008(17)
H32 H -0.0196 0.7291 0.5425
C30 C 0.2022(4) 0.8552(2) 0.4838(2)
C34 C 0.1879(3) 0.69522(19) 0.59707(17)
C21 C -0.1063(3) 0.7372(2) 0.72504(19)
C35 C 0.1840(4) 0.5951(2) 0.5393(2)
H35 H 0.1058 0.5740 0.4933
C29 C 0.2607(4) 1.0423(2) 0.5087(2)
C25 C 0.1730(4) 1.1678(2) 0.6335(2)
H25 H 0.1166 1.1838 0.6854
C28 C 0.3403(4) 1.1236(3) 0.4786(3)
H28 H 0.3966 1.1085 0.4266
C39 C 0.3061(4) 0.7244(2) 0.6635(2)
H39 H 0.3128 0.7918 0.7023
C38 C 0.4163(4) 0.6544(3) 0.6736(2)
H38 H 0.4946 0.6745 0.7196
C36 C 0.2937(4) 0.5267(2) 0.5489(2)
H36 H 0.2892 0.4599 0.5094
C40 C -0.1349(4) 0.6198(2) 0.7140(2)
H40A H -0.0333 0.5913 0.7142
H40B H -0.1932 0.5872 0.6586
H40C H -0.1965 0.6056 0.7621
C26 C 0.2513(4) 1.2495(3) 0.6036(3)
H26 H 0.2475 1.3196 0.6352
C37 C 0.4087(5) 0.5562(3) 0.6158(2)
H37 H 0.4823 0.5094 0.6222
C27 C 0.3355(4) 1.2265(3) 0.5261(3)
H27 H 0.3891 1.2815 0.5063
H6N H -0.014(3) 1.051(2) 0.7130(19)
H4N H -0.233(4) 0.789(2) 0.836(2)

#END


_database_code_depnum_ccdc_archive 'CCDC 931718'