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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/08/2000851.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000851
loop_
_publ_author_name
'Halfpenny, J.'
_publ_section_title
;
 Structure of
 6,7,8,9,10,11-hexafluoro-2,4-diphenyl-3H-naphtho[2,1-b]azepine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1127
_journal_page_last               1129
_journal_paper_doi               10.1107/S0108270191012349
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C26 H13 F6 N1'
_chemical_formula_sum            'C26 H13 F6 N'
_chemical_formula_weight         455.4
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.00(10)
_cell_angle_beta                 106.20(10)
_cell_angle_gamma                91.40(10)
_cell_formula_units_Z            2
_cell_length_a                   13.590(10)
_cell_length_b                   10.620(10)
_cell_length_c                   7.590(10)
_cell_volume                     980(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_density_diffrn    1.54
_exptl_crystal_F_000             460
_cod_data_source_file            al0494.cif
_cod_data_source_block           al0494a
_cod_original_cell_volume        979.74
_cod_original_formula_sum        'C26 H13 F6 N1'
_cod_database_code               2000851
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .2138(3) .8159(3) .4822(5) .048(3)
C(2) .2747(3) .9422(4) .5702(6) .063(4)
C(3) .3750(3) .9551(4) .6894(6) .064(5)
C(4) .4138(3) .8420(4) .7209(6) .058(4)
C(5) .3544(3) .7149(4) .6295(5) .047(3)
C(6) .2539(2) .7001(3) .5072(4) .038(3)
C(7) .4180(3) .3310(4) .5766(5) .048(4)
C(8) .5034(3) .3153(4) .7125(5) .052(4)
C(9) .4988(3) .3201(3) .8940(5) .047(3)
C(10) .4080(3) .3367(3) .9385(5) .048(3)
C(11) .3206(3) .3499(3) .8005(5) .044(3)
C(12) .3239(2) .3472(3) .6169(4) .037(3)
C(13) -.0347(3) .0665(3) .2214(5) .047(3)
C(14) -.1125(3) -.0400(3) .1267(5) .051(4)
C(15) -.2061(3) -.0224(4) .0107(5) .051(3)
C(16) -.2191(3) .1005(3) -.0073(5) .045(3)
C(17) -.1398(2) .2127(3) .0879(4) .039(3)
C(18) -.0429(2) .1975(3) .2104(4) .037(3)
C(19) .0409(2) .3108(3) .3063(4) .036(3)
C(20) .0258(2) .4336(3) .2716(4) .037(3)
C(21) -.0716(2) .4440(3) .1487(4) .038(3)
C(22) -.1499(2) .3409(3) .0641(4) .040(3)
C(23) .1362(3) .3002(3) .4451(5) .039(3)
C(24) .2305(2) .3578(3) .4660(4) .038(3)
C(25) .2401(3) .4369(3) .3360(5) .039(3)
C(26) .1900(3) .5641(3) .4016(4) .038(3)
N .0915(2) .5576(3) .3651(4) .040(3)
F(1) .0540(2) .0368(2) .3257(3) .072(2)
F(2) -.0999(2) -.1632(2) .1450(3) .075(2)
F(3) -.2828(2) -.1289(2) -.0798(3) .072(2)
F(4) -.31100(10) .1137(2) -.1210(3) .0640(10)
F(5) -.24000(10) .3618(2) -.0473(3) .0570(10)
F(6) -.08490(10) .5634(2) .1173(3) .0520(10)
H(1) .142(2) .803(3) .396(4) ?
H(2) .246(2) 1.020(3) .548(4) ?
H(3) .414(3) 1.043(4) .740(5) ?
H(4) .482(3) .850(3) .806(4) ?
H(5) .385(2) .636(3) .651(4) ?
H(7) .421(2) .324(3) .447(4) ?
H(8) .567(2) .301(3) .680(4) ?
H(9) .557(2) .312(3) .990(4) ?
H(10) .401(2) .336(3) 1.069(4) ?
H(11) .256(2) .359(3) .832(4) ?
H(13) .129(2) .248(3) .531(4) ?
H(14) .310(2) .460(3) .335(4) ?
H(15) .204(2) .385(3) .195(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.398(5)
C(2) C(3) 1.383(6)
C(3) C(4) 1.391(7)
C(4) C(5) 1.396(5)
C(5) C(6) 1.390(4)
C(6) C(1) 1.407(5)
C(6) C(26) 1.498(4)
C(7) C(8) 1.378(5)
C(8) C(9) 1.380(6)
C(9) C(10) 1.368(6)
C(10) C(11) 1.393(5)
C(11) C(12) 1.398(5)
C(12) C(7) 1.396(5)
C(12) C(24) 1.490(4)
C(13) C(14) 1.369(4)
C(14) C(15) 1.389(5)
C(15) C(16) 1.368(6)
C(16) C(17) 1.420(4)
C(17) C(18) 1.433(4)
C(18) C(13) 1.428(5)
C(18) C(19) 1.465(4)
C(19) C(20) 1.424(5)
C(20) C(21) 1.422(4)
C(21) C(22) 1.351(4)
C(22) C(17) 1.439(5)
C(19) C(23) 1.458(4)
C(23) C(24) 1.351(5)
C(24) C(25) 1.526(6)
C(25) C(26) 1.519(5)
C(26) N 1.284(4)
N C(20) 1.410(4)
C(13) F(1) 1.355(4)
C(14) F(2) 1.371(5)
C(15) F(3) 1.360(4)
C(16) F(4) 1.347(4)
C(22) F(5) 1.352(4)
C(21) F(6) 1.375(4)
C(1) H(1) 0.99(3)
C(2) H(2) 0.97(4)
C(3) H(3) 0.96(4)
C(4) H(4) 0.96(3)
C(5) H(5) 0.98(3)
C(7) H(7) 0.97(3)
C(8) H(8) 0.96(4)
C(9) H(9) 0.95(3)
C(10) H(10) 1.02(4)
C(11) H(11) 0.97(3)
C(23) H(13) 1.01(3)
C(25) H(14) 0.97(3)
C(25) H(15) 0.99(2)
