#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:39:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178746 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/00/4100036.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4100036
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C18 H12 F4 N2'
_chemical_formula_sum            'C18 H12 F4 N2'
_chemical_formula_weight         332.30
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.697(6)
_cell_angle_beta                 90.421(5)
_cell_angle_gamma                98.628(5)
_cell_formula_units_Z            4
_cell_length_a                   7.711(2)
_cell_length_b                   11.939(4)
_cell_length_c                   15.819(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1439.1(7)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4100036
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.83553(18) 0.65022(12) 0.00600(8) 0.0336(3) Uani 1 1 d . . .
C2 C 0.9790(2) 0.64439(13) -0.04435(8) 0.0405(3) Uani 1 1 d . . .
C3 C 1.09987(17) 0.82002(13) -0.00744(9) 0.0399(3) Uani 1 1 d . . .
C4 C 0.96324(17) 0.83493(11) 0.04508(8) 0.0334(3) Uani 1 1 d . . .
C5 C 0.82216(16) 0.74876(11) 0.05227(7) 0.0281(3) Uani 1 1 d . . .
C6 C 0.66795(15) 0.76200(11) 0.10419(7) 0.0270(3) Uani 1 1 d . . .
C7 C 0.55204(17) 0.85135(12) 0.08748(8) 0.0338(3) Uani 1 1 d . . .
H7 H 0.575(2) 0.8995(13) 0.0384(10) 0.039(4) Uiso 1 1 d . . .
C8 C 0.48106(16) 0.72808(12) 0.07244(8) 0.0316(3) Uani 1 1 d . . .
H8 H 0.4565(19) 0.7029(13) 0.0152(9) 0.036(4) Uiso 1 1 d . . .
C9 C 0.37085(17) 0.67006(13) 0.14158(8) 0.0339(3) Uani 1 1 d . . .
H9A H 0.3511(19) 0.5892(13) 0.1315(9) 0.035(4) Uiso 1 1 d . . .
H9B H 0.250(2) 0.6937(14) 0.1441(10) 0.047(4) Uiso 1 1 d . . .
C10 C 0.5060(2) 0.90463(13) 0.17066(9) 0.0389(3) Uani 1 1 d . . .
H10A H 0.576(2) 0.9815(14) 0.1818(10) 0.044(4) Uiso 1 1 d . . .
H10B H 0.378(2) 0.9137(13) 0.1726(10) 0.040(4) Uiso 1 1 d . . .
C11 C 0.47910(17) 0.70103(12) 0.22135(8) 0.0315(3) Uani 1 1 d . . .
H11 H 0.456(2) 0.6548(13) 0.2717(10) 0.040(4) Uiso 1 1 d . . .
C12 C 0.54973(17) 0.82405(12) 0.23651(8) 0.0337(3) Uani 1 1 d . . .
H12 H 0.574(2) 0.8547(14) 0.2936(10) 0.044(4) Uiso 1 1 d . . .
C13 C 0.66749(15) 0.74528(10) 0.19961(7) 0.0263(2) Uani 1 1 d . . .
C14 C 0.82231(16) 0.71364(11) 0.24444(7) 0.0292(3) Uani 1 1 d . . .
C15 C 0.8514(2) 0.60362(14) 0.24310(11) 0.0439(4) Uani 1 1 d . . .
H15 H 0.795(2) 0.5599(16) 0.2186(11) 0.053(6) Uiso 1 1 d . . .
C16 C 0.9951(3) 0.57587(19) 0.28655(13) 0.0619(5) Uani 1 1 d . . .
H16A H 1.009(3) 0.4988(19) 0.2873(14) 0.082(7) Uiso 1 1 d . . .
C17 C 1.1022(2) 0.6587(2) 0.33043(10) 0.0618(6) Uani 1 1 d . . .
H17 H 1.196(3) 0.6402(18) 0.3627(12) 0.073(6) Uiso 1 1 d . . .
C18 C 1.0695(3) 0.7665(2) 0.32718(12) 0.0707(6) Uani 1 1 d . . .
F1 F 0.70995(11) 0.56029(7) 0.00919(6) 0.0477(2) Uani 1 1 d . . .
F2 F 0.98859(14) 0.54916(9) -0.08970(6) 0.0613(3) Uani 1 1 d . . .
F3 F 1.23292(11) 0.90450(9) -0.01501(7) 0.0598(3) Uani 1 1 d . . .
F4 F 0.96563(11) 0.93351(7) 0.08827(6) 0.0471(2) Uani 1 1 d . . .
N1 N 1.10938(16) 0.72709(12) -0.05173(7) 0.0426(3) Uani 1 1 d . . .
N2 N 0.9306(2) 0.79716(13) 0.28520(9) 0.0578(4) Uani 1 1 d . . .
C30 C 0.28596(17) 0.17558(10) 0.46788(8) 0.0300(3) Uani 1 1 d . . .
C31 C 0.42929(17) 0.19979(12) 0.52056(8) 0.0341(3) Uani 1 1 d . . .
C32 C 0.37933(18) 0.37640(12) 0.54525(8) 0.0334(3) Uani 1 1 d . . .
C33 C 0.23284(17) 0.36114(11) 0.49367(8) 0.0300(3) Uani 1 1 d . . .
C34 C 0.17892(16) 0.25698(10) 0.45373(7) 0.0259(3) Uani 1 1 d . . .
C35 C 0.01562(16) 0.22818(10) 0.40341(7) 0.0280(3) Uani 1 1 d . . .
C36 C -0.15867(17) 0.26267(12) 0.42758(8) 0.0339(3) Uani 1 1 d . . .
H36 H -0.169(2) 0.3056(14) 0.4761(11) 0.047(4) Uiso 1 1 d . . .
C37 C -0.13173(19) 0.14138(12) 0.43550(9) 0.0388(3) Uani 1 1 d . . .
H37 H -0.122(2) 0.1140(13) 0.4923(9) 0.038(4) Uiso 1 1 d . . .
C38 C -0.25415(19) 0.28914(16) 0.34882(9) 0.0433(4) Uani 1 1 d . . .
H38A H -0.243(2) 0.3720(14) 0.3450(10) 0.039(4) Uiso 1 1 d . . .
H38B H -0.379(3) 0.2589(15) 0.3482(11) 0.054(5) Uiso 1 1 d . . .
C39 C -0.2008(2) 0.05915(16) 0.36498(12) 0.0542(4) Uani 1 1 d . . .
H39A H -0.150(3) -0.0092(18) 0.3704(12) 0.070(6) Uiso 1 1 d . . .
H39B H -0.334(3) 0.0461(15) 0.3649(11) 0.058(5) Uiso 1 1 d . . .
C40 C -0.1319(2) 0.11623(16) 0.28573(10) 0.0513(4) Uani 1 1 d . . .
H40 H -0.130(2) 0.0686(16) 0.2350(12) 0.061(5) Uiso 1 1 d . . .
C41 C -0.16121(19) 0.23688(16) 0.27717(9) 0.0460(4) Uani 1 1 d . . .
H41 H -0.172(2) 0.2655(15) 0.2226(12) 0.059(5) Uiso 1 1 d . . .
C42 C 0.01589(17) 0.21170(12) 0.30769(8) 0.0328(3) Uani 1 1 d . . .
C43 C 0.17768(17) 0.24252(11) 0.25872(8) 0.0301(3) Uani 1 1 d . . .
H18A H 1.146(3) 0.830(2) 0.3605(15) 0.097(8) Uiso 1 1 d . . .
C44 C 0.2377(2) 0.16849(13) 0.20043(9) 0.0397(3) Uani 1 1 d . . .
H44 H 0.180(2) 0.0938(15) 0.1905(11) 0.050(5) Uiso 1 1 d . . .
C45 C 0.3880(2) 0.20544(15) 0.15559(9) 0.0452(4) Uani 1 1 d . . .
H45 H 0.431(2) 0.1565(16) 0.1170(12) 0.059(5) Uiso 1 1 d . . .
C46 C 0.47395(19) 0.31320(14) 0.16989(9) 0.0406(3) Uani 1 1 d . . .
H46 H 0.581(2) 0.3425(14) 0.1423(10) 0.046(5) Uiso 1 1 d . . .
C47 C 0.40741(19) 0.38030(14) 0.23024(9) 0.0401(3) Uani 1 1 d . . .
H47 H 0.465(2) 0.4567(15) 0.2461(10) 0.045(4) Uiso 1 1 d . . .
F31 F 0.24621(12) 0.07201(7) 0.43121(5) 0.0435(2) Uani 1 1 d . . .
F32 F 0.52780(11) 0.11923(8) 0.53618(6) 0.0494(2) Uani 1 1 d . . .
F33 F 0.42933(12) 0.47673(8) 0.58454(5) 0.0487(2) Uani 1 1 d . . .
F34 F 0.14392(11) 0.44761(7) 0.48336(6) 0.0429(2) Uani 1 1 d . . .
N31 N 0.47708(14) 0.29802(10) 0.55916(7) 0.0355(3) Uani 1 1 d . . .
N32 N 0.26267(15) 0.34779(10) 0.27434(7) 0.0363(3) Uani 1 1 d . . .
