
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
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#
# 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.
#
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data_CSD_CIF_PIJREF01
_audit_creation_date 2021-04-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PIJREF01
_database_code_depnum_ccdc_archive 'CCDC 1970846'
_chemical_formula_sum 'C26 H20 N2'
_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 13.0466(2)
_cell_length_b 15.5574(3)
_cell_length_c 9.5176(2)
_cell_angle_alpha 90
_cell_angle_beta 92.951(2)
_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 0.14908(7) 0.52644(5) 0.36252(9)
N2 N 0.33916(7) 0.58662(6) 0.56852(10)
C1 C 0.21014(7) 0.48880(6) 0.45203(10)
C2 C 0.22952(8) 0.39514(6) 0.43577(10)
C3 C 0.30383(8) 0.35290(7) 0.52091(11)
H1 H 0.34115 0.38309 0.59063
C4 C 0.32219(8) 0.26564(7) 0.50167(12)
H2 H 0.37147 0.23768 0.55906
C5 C 0.26745(8) 0.22027(7) 0.39751(12)
H3 H 0.28033 0.16209 0.38453
C6 C 0.19316(9) 0.26190(7) 0.31235(12)
H4 H 0.15633 0.23154 0.24235
C7 C 0.17402(8) 0.34861(7) 0.33180(11)
H5 H 0.12383 0.37605 0.27520
C8 C 0.26395(8) 0.53446(6) 0.57721(11)
C9 C 0.22446(8) 0.51640(6) 0.71808(11)
C10 C 0.28093(8) 0.54156(7) 0.84049(11)
H6 H 0.34323 0.56991 0.83365
C11 C 0.24435(9) 0.52440(8) 0.97137(12)
H7 H 0.28268 0.54064 1.05211
C12 C 0.15081(10) 0.48308(8) 0.98322(12)
H8 H 0.12636 0.47224 1.07156
C13 C 0.09397(9) 0.45803(7) 0.86301(12)
H9 H 0.03129 0.43038 0.87052
C14 C 0.13094(8) 0.47438(7) 0.73137(11)
H10 H 0.09286 0.45709 0.65101
C15 C 0.38419(8) 0.60377(8) 0.43898(12)
C16 C 0.39515(10) 0.68990(8) 0.40058(14)
H11 H 0.37306 0.73330 0.45901
C17 C 0.43905(10) 0.71055(10) 0.27512(15)
H12 H 0.44404 0.76777 0.24801
C18 C 0.47537(9) 0.64639(11) 0.19030(14)
H13 H 0.50483 0.66046 0.10640
C19 C 0.46783(9) 0.56112(10) 0.23045(13)
H14 H 0.49342 0.51811 0.17412
C20 C 0.42213(8) 0.53943(8) 0.35473(12)
H15 H 0.41703 0.48211 0.38120
C21 C 0.12668(8) 0.61567(7) 0.37229(11)
C22 C 0.16825(9) 0.67126(7) 0.27554(12)
H16 H 0.21137 0.65004 0.20886
C23 C 0.14529(10) 0.75815(7) 0.27875(13)
H17 H 0.17575 0.79553 0.21706
C24 C 0.07728(9) 0.78976(7) 0.37322(13)
H18 H 0.06153 0.84805 0.37437
C25 C 0.03297(9) 0.73412(7) 0.46578(13)
H19 H -0.01405 0.75493 0.52764
C26 C 0.05826(8) 0.64713(7) 0.46704(12)
H20 H 0.02947 0.61024 0.53102
#END
