
#######################################################################
#
#                 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_USINUI
_audit_creation_date 2021-04-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD USINUI
_database_code_depnum_ccdc_archive 'CCDC 1970843'
_chemical_formula_sum 'C26 H16 F4 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 11.0720(1)
_cell_length_b 9.5508(1)
_cell_length_c 19.6819(1)
_cell_angle_alpha 90
_cell_angle_beta 94.166(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
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 0.16992(7) 0.03421(7) 0.48895(4)
F2 F 0.30657(7) 0.49356(9) 0.27209(4)
F3 F 0.62556(8) 1.07090(9) 0.70580(4)
F4 F -0.08441(8) 0.88092(9) 0.77767(4)
N1 N 0.37855(9) 0.53011(10) 0.58155(5)
N2 N 0.13745(9) 0.67159(10) 0.51426(5)
C1 C 0.32759(10) 0.64795(12) 0.59031(5)
C2 C 0.19517(10) 0.68466(11) 0.57254(6)
C3 C 0.12635(10) 0.74138(12) 0.62858(6)
C4 C 0.15296(10) 0.70155(12) 0.69616(6)
H1 H 0.21872 0.64328 0.70732
C5 C 0.08206(11) 0.74820(13) 0.74690(6)
H2 H 0.09827 0.72037 0.79192
C6 C -0.01296(11) 0.83681(13) 0.72876(6)
C7 C -0.04015(11) 0.88201(13) 0.66278(6)
H3 H -0.10397 0.94349 0.65239
C8 C 0.03025(11) 0.83324(12) 0.61260(6)
H4 H 0.01346 0.86188 0.56774
C9 C 0.40447(10) 0.76224(12) 0.62169(6)
C10 C 0.50329(11) 0.72805(13) 0.66683(6)
H5 H 0.51922 0.63475 0.67764
C11 C 0.57772(11) 0.83206(14) 0.69561(6)
H6 H 0.64329 0.81002 0.72595
C12 C 0.55194(11) 0.96895(13) 0.67808(6)
C13 C 0.45543(12) 1.00753(13) 0.63400(6)
H7 H 0.44075 1.10107 0.62316
C14 C 0.38075(11) 0.90227(13) 0.60626(6)
H8 H 0.31404 0.92557 0.57700
C15 C 0.31649(10) 0.40924(12) 0.55633(6)
C16 C 0.21334(11) 0.35727(13) 0.58411(6)
H9 H 0.17799 0.40714 0.61807
C17 C 0.16309(11) 0.23067(13) 0.56107(6)
H10 H 0.09449 0.19478 0.57944
C18 C 0.21708(11) 0.16024(12) 0.51071(6)
C19 C 0.31847(11) 0.20905(13) 0.48167(6)
H11 H 0.35202 0.15936 0.44703
C20 C 0.36924(11) 0.33407(12) 0.50537(6)
H12 H 0.43876 0.36801 0.48724
C21 C 0.19026(10) 0.62441(12) 0.45507(6)
C22 C 0.12605(11) 0.52180(13) 0.41698(6)
H13 H 0.05568 0.48444 0.43268
C23 C 0.16655(11) 0.47536(13) 0.35598(6)
H14 H 0.12514 0.40564 0.33086
C24 C 0.26955(11) 0.53482(13) 0.33339(6)
C25 C 0.33534(11) 0.63614(14) 0.36946(6)
H15 H 0.40525 0.67327 0.35310
C26 C 0.29467(11) 0.68170(13) 0.43106(6)
H16 H 0.33732 0.75048 0.45617
#END
