
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_PIJREF
_audit_creation_date 1994-09-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PIJREF
_database_code_depnum_ccdc_archive 'CCDC 1233592'
_database_code_depnum_ccdc_fiz 'CSD 400164'
_chemical_formula_sum 'C26 H20 N2'
_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 9.600(1)
_cell_length_b 15.715(1)
_cell_length_c 13.264(1)
_cell_angle_alpha 90
_cell_angle_beta 92.379(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.8623(2) 0.0266(1) 0.6507(1)
N2 N 1.0638(2) 0.0847(1) 0.8386(1)
C1 C 0.9494(2) -0.0109(1) 0.7112(2)
C2 C 1.0727(2) 0.0344(1) 0.7642(2)
C3 C 0.8725(2) 0.1150(2) 0.6288(2)
C4 C 0.9665(3) 0.1443(2) 0.5594(2)
C5 C 0.9642(3) 0.2307(2) 0.5350(2)
C6 C 0.8729(3) 0.2847(2) 0.5773(2)
C7 C 0.7809(3) 0.2552(2) 0.6450(2)
C8 C 0.7785(3) 0.1698(2) 0.6669(2)
C9 C 0.9327(2) -0.1025(1) 0.7299(2)
C10 C 0.8308(3) -0.1496(2) 0.6768(2)
C11 C 0.8125(3) -0.2346(2) 0.6948(2)
C12 C 0.8935(3) -0.2756(2) 0.7661(2)
C13 C 0.9960(3) -0.2313(2) 0.8193(2)
C14 C 1.0147(3) -0.1452(3) 0.8022(2)
C15 C 1.2131(2) 0.0164(1) 0.7245(2)
C16 C 1.3332(3) 0.0416(2) 0.7794(2)
C17 C 1.4628(3) 0.0242(2) 0.7421(2)
C18 C 1.4756(3) -0.0146(2) 0.6507(2)
C19 C 1.3582(3) -0.0394(2) 0.5975(2)
C20 C 1.2277(2) -0.0242(2) 0.6334(2)
C21 C 0.9359(3) 0.1020(2) 0.8838(2)
C22 C 0.8527(3) 0.0411(2) 0.9211(2)
C23 C 0.7291(3) 0.0603(2) 0.9682(2)
C24 C 0.6934(3) 0.1457(3) 0.9747(2)
C25 C 0.7755(3) 0.2078(2) 0.9400(2)
C26 C 0.8978(3) 0.1876(2) 0.8952(2)
H1 H 1.035(2) 0.104(1) 0.532(1)
H2 H 1.022(2) 0.245(2) 0.481(2)
H3 H 0.874(2) 0.344(1) 0.564(2)
H4 H 0.710(2) 0.288(1) 0.672(2)
H5 H 0.716(2) 0.150(1) 0.709(1)
H6 H 0.780(2) -0.120(1) 0.628(1)
H7 H 0.740(2) -0.268(1) 0.657(1)
H8 H 0.890(2) -0.337(1) 0.775(1)
H9 H 1.054(2) -0.261(2) 0.860(2)
H10 H 1.082(2) -0.113(1) 0.836(1)
H11 H 1.320(2) 0.064(1) 0.852(1)
H12 H 1.538(2) 0.039(2) 0.781(2)
H13 H 1.576(2) -0.018(2) 0.621(2)
H14 H 1.366(2) -0.055(1) 0.535(2)
H15 H 1.143(2) -0.043(1) 0.594(1)
H16 H 0.875(2) -0.016(1) 0.920(1)
H17 H 0.674(3) 0.011(2) 0.996(2)
H18 H 0.613(3) 0.156(2) 1.001(2)
H19 H 0.740(3) 0.269(2) 0.949(2)
H20 H 0.956(3) 0.227(2) 0.876(2)
#END
