
#######################################################################
#
#                 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_USIPAQ
_audit_creation_date 2021-04-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD USIPAQ
_database_code_depnum_ccdc_archive 'CCDC 1970844'
_chemical_formula_sum 'C33 H24 F4 N2'
_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 9.2725(2)
_cell_length_b 11.7510(2)
_cell_length_c 12.6581(2)
_cell_angle_alpha 87.755(2)
_cell_angle_beta 71.930(2)
_cell_angle_gamma 85.147(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
F1 F 0.98844(9) 0.28389(7) -0.10719(7)
F2 F 0.64424(9) 0.06223(6) 0.41375(7)
F3 F 0.62307(11) 1.03517(7) 0.14403(9)
F4 F -0.16856(7) 0.68794(7) 0.49905(6)
N1 N 0.4322(1) 0.44760(8) 0.17671(8)
N2 N 0.64891(10) 0.52292(8) 0.30827(8)
C1 C 0.41730(12) 0.52328(9) 0.25008(9)
C2 C 0.55041(12) 0.57748(9) 0.26962(9)
C3 C 0.57741(12) 0.41053(10) 0.10377(9)
C4 C 0.68499(13) 0.48483(10) 0.04502(10)
H1 H 0.66319 0.56332 0.05305
C5 C 0.82447(14) 0.44216(11) -0.0254(1)
H2 H 0.89746 0.49117 -0.06364
C6 C 0.85221(14) 0.32577(12) -0.03731(10)
C7 C 0.74792(15) 0.25030(11) 0.01730(11)
H3 H 0.76991 0.17202 0.00740
C8 C 0.60886(13) 0.29346(10) 0.08764(10)
H4 H 0.53601 0.24369 0.12433
C9 C 0.64039(12) 0.40531(9) 0.33712(9)
C10 C 0.77117(13) 0.3332(1) 0.29185(10)
H5 H 0.85804 0.36335 0.24460
C11 C 0.77303(13) 0.21721(10) 0.31651(10)
H6 H 0.85928 0.16878 0.28513
C12 C 0.64375(14) 0.17567(10) 0.3887(1)
C13 C 0.51355(13) 0.2445(1) 0.43707(10)
H7 H 0.42843 0.21388 0.48618
C14 C 0.51200(12) 0.36057(10) 0.41100(9)
H8 H 0.42530 0.40839 0.44286
C15 C 0.56748(12) 0.69960(9) 0.2375(1)
C16 C 0.48196(14) 0.75555(10) 0.17484(11)
H9 H 0.41168 0.71642 0.15463
C17 C 0.50078(15) 0.86892(11) 0.14243(12)
H10 H 0.44469 0.90642 0.10025
C18 C 0.60479(16) 0.92398(11) 0.17459(12)
C19 C 0.69231(15) 0.87204(11) 0.23546(12)
H11 H 0.76231 0.91202 0.25513
C20 C 0.67349(13) 0.7590(1) 0.26658(10)
H12 H 0.73199 0.72204 0.30732
C21 C 0.26222(12) 0.56304(9) 0.32088(9)
C22 C 0.13448(13) 0.52295(10) 0.30215(10)
H13 H 0.14757 0.46770 0.24866
C23 C -0.01094(13) 0.56428(10) 0.36204(10)
H14 H -0.09587 0.53809 0.34927
C24 C -0.02613(12) 0.64546(10) 0.4412(1)
C25 C 0.09499(13) 0.68498(10) 0.46521(10)
H15 H 0.08018 0.73827 0.52072
C26 C 0.24051(13) 0.64305(10) 0.40416(9)
H16 H 0.32443 0.66858 0.41894
C27 C 0.7861(2) 0.98694(16) 0.60774(14)
H17 H 0.82067 0.92980 0.55139
H18 H 0.83779 1.05491 0.58189
H19 H 0.67848 1.00413 0.62367
C28 C 0.81962(15) 0.94304(12) 0.71159(12)
C29 C 0.88755(16) 1.00945(13) 0.76857(14)
H20 H 0.91545 1.08160 0.74110
C30 C 0.91401(17) 0.96946(14) 0.86544(14)
H21 H 0.96026 1.01465 0.90225
C31 C 0.87237(17) 0.86284(15) 0.90817(12)
H22 H 0.88941 0.83650 0.97384
C32 C 0.80492(16) 0.79556(14) 0.85209(12)
H23 H 0.77668 0.72362 0.88005
C33 C 0.77958(15) 0.83549(12) 0.75441(12)
H24 H 0.73509 0.78959 0.71696
#END
