
#######################################################################
#
#                 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_USIPUK
_audit_creation_date 2021-04-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD USIPUK
_database_code_depnum_ccdc_archive 'CCDC 1970848'
_chemical_formula_sum 'C29 H23 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 9.1269(3)
_cell_length_b 10.7424(5)
_cell_length_c 12.3093(8)
_cell_angle_alpha 81.511(5)
_cell_angle_beta 85.639(4)
_cell_angle_gamma 82.752(3)
_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 0.82521(11) 0.77135(10) 0.31543(11)
F2 F 0.42345(17) 0.78319(16) 1.06730(13)
F3 F -0.30158(11) 0.51632(10) 0.78033(11)
F4 F 0.18170(13) 1.00484(12) 0.12677(11)
N1 N 0.30109(15) 0.63347(13) 0.52480(15)
N2 N 0.27703(14) 0.91985(13) 0.57025(14)
C1 C 0.22531(17) 0.69521(15) 0.59468(17)
C2 C 0.26773(16) 0.81414(15) 0.63280(17)
C3 C 0.43787(17) 0.66983(15) 0.47504(18)
C4 C 0.55204(18) 0.69570(16) 0.53512(19)
H1 H 0.54050 0.68972 0.61137
C5 C 0.68233(17) 0.73028(16) 0.48042(19)
H2 H 0.75869 0.74839 0.51929
C6 C 0.69673(17) 0.73731(16) 0.36872(19)
C7 C 0.58855(19) 0.70923(17) 0.30676(19)
H3 H 0.60198 0.71391 0.23067
C8 C 0.45871(18) 0.67368(17) 0.36246(19)
H4 H 0.38473 0.65215 0.32320
C9 C 0.30343(17) 0.80491(16) 0.74902(17)
C10 C 0.29723(18) 0.91415(18) 0.79935(18)
H5 H 0.26604 0.99259 0.76009
C11 C 0.3368(2) 0.9074(2) 0.9067(2)
H6 H 0.33224 0.98018 0.94002
C12 C 0.3829(2) 0.7900(2) 0.9626(2)
C13 C 0.3899(2) 0.6805(2) 0.9171(2)
H7 H 0.42213 0.60281 0.95709
C14 C 0.3481(2) 0.68750(19) 0.8101(2)
H8 H 0.34976 0.61365 0.77872
C15 C 0.08394(17) 0.64954(15) 0.64406(17)
C16 C 0.05068(18) 0.53049(16) 0.62717(18)
H9 H 0.11638 0.48120 0.58487
C17 C -0.07930(19) 0.48523(16) 0.67288(19)
H10 H -0.10112 0.40567 0.66258
C18 C -0.17454(17) 0.56061(16) 0.73347(18)
C19 C -0.14805(18) 0.67940(16) 0.75066(18)
H11 H -0.21584 0.72864 0.79157
C20 C -0.01701(18) 0.72350(16) 0.70506(18)
H12 H 0.00332 0.80344 0.71551
C21 C 0.24795(17) 0.93654(14) 0.45797(17)
C22 C 0.35321(17) 0.99043(15) 0.38305(18)
H13 H 0.43826 1.01257 0.40871
C23 C 0.33288(18) 1.01106(16) 0.27241(18)
H14 H 0.40418 1.04524 0.22281
C24 C 0.20397(19) 0.98002(17) 0.23583(18)
C25 C 0.09624(18) 0.92914(16) 0.30672(18)
H15 H 0.01008 0.91024 0.28022
C26 C 0.11832(17) 0.90668(15) 0.41779(17)
H16 H 0.04687 0.87146 0.46660
C27 C 0.9851(3) 0.7806(3) 0.0617(3)
H17 H 1.02023 0.81623 -0.01028
H18 H 1.06568 0.76300 0.10951
H19 H 0.90973 0.83973 0.09049
C28 C 0.9217(3) 0.6595(3) 0.0543(2)
H20 H 0.83490 0.67939 0.01128
H21 H 0.89006 0.62261 0.12769
C29 C 1.0295(3) 0.5620(2) 0.0026(2)
H22 H 1.05866 0.59844 -0.07149
H23 H 1.11759 0.54470 0.04428
C27A C 1.0149(3) 0.2194(3) -0.0617(3)
H17A H 0.97977 0.18377 0.01028
H18A H 0.93432 0.23700 -0.10951
H19A H 1.09027 0.16027 -0.09049
C28A C 1.0783(3) 0.3405(3) -0.0543(2)
H20A H 1.16510 0.32061 -0.01128
H21A H 1.10994 0.37739 -0.12769
C29A C 0.9705(3) 0.4380(2) -0.0026(2)
H22A H 0.94134 0.40156 0.07149
H23A H 0.88241 0.45530 -0.04428
#END
