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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/2/00/18/2001800.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_2001800
loop_
_publ_author_name
'Dunaj-Jurčo, M.'
'Mikloš, D.'
'Jendrichovský, J.'
_publ_section_title
;
 Structure of
 11-(4-bromophenyl)-1,2,3,4,5,6-hexahydro-1,6-methano-1,6-benzodiazocine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              765
_journal_page_last               766
_journal_paper_doi               10.1107/S0108270192007145
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H17 Br N2'
_chemical_formula_weight         329.25
_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                76.15(8)
_cell_angle_beta                 85.75(9)
_cell_angle_gamma                74.13(7)
_cell_formula_units_Z            2
_cell_length_a                   6.981(7)
_cell_length_b                   11.443(9)
_cell_length_c                   9.255(11)
_cell_volume                     690.4(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.14
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_meas      1.57(6)
_exptl_crystal_F_000             336
_cod_data_source_file            mu0296.cif
_cod_data_source_block           mu0296_structure_1_of_1
_cod_original_formula_sum        'C17 H17 Br1 N2'
_cod_database_code               2001800
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
Br .00950(10) .71221(8) .79295(9)
N(1) .1800(8) .8674(5) .2099(5)
N(2) .2758(8) .6485(5) .3031(6)
C(1) .7718(10) .7222(6) .9078(7)
C(2) .6551(11) .8362(7) .9155(8)
C(3) .4868(11) .8439(6) .9995(7)
C(4) .4352(9) .7392(6) .0782(6)
C(5) .5610(12) .6253(7) .0670(8)
C(6) .7272(11) .6159(7) .9829(8)
C(7) .2463(10) .7483(6) .1654(7)
C(8) .2715(9) .8365(5) .3503(7)
C(9) .2973(12) .9136(7) .4343(8)
C(10) .3836(12) .8633(8) .5686(8)
C(11) .4402(11) .7372(8) .6218(8)
C(12) .4091(11) .6578(7) .5411(8)
C(13) .3262(10) .7098(6) .4035(7)
C(14) .1014(13) .6023(8) .3522(9)
C(15) .9061(15) .6933(10) .3168(14)
C(16) .8682(15) .8182(10) .3325(15)
C(17) .9635(12) .9086(9) .2222(10)
H(2) .690(12) .907(8) .865(9)
H(3) .392(11) .926(7) .011(8)
H(5) .529(9) .562(6) .117(7)
H(6) .801(9) .540(6) .961(7)
H(7) .158(10) .735(6) .103(8)
H(9) .242(11) .993(8) .407(8)
H(10) .413(10) .913(6) .637(8)
H(11) .499(11) .694(7) .732(10)
H(12) .440(8) .575(6) .574(7)
H(141) .106(10) .577(6) .461(9)
H(142) .116(11) .533(7) .307(8)
H(151) .805(9) .664(5) .350(6)
H(152) .89(3) .718(17) .20(2)
H(161) .926(16) .802(10) .455(12)
H(162) .727(13) .862(7) .326(8)
H(171) .931(9) .915(6) .129(8)
H(172) .941(12) .970(8) .260(9)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(7) N(1) C(8) 101.3(4)
C(7) N(1) C(17) 112.0(7)
C(8) N(1) C(17) 111.6(6)
C(7) N(2) C(13) 100.9(5)
C(7) N(2) C(14) 114.4(5)
C(13) N(2) C(14) 112.3(6)
Br C(1) C(2) 118.5(6)
Br C(1) C(6) 119.4(5)
C(2) C(1) C(6) 122.1(7)
C(1) C(2) C(3) 118.8(7)
C(2) C(3) C(4) 121.5(6)
C(3) C(4) C(5) 117.2(6)
C(3) C(4) C(7) 121.2(6)
C(5) C(4) C(7) 121.6(6)
C(4) C(5) C(6) 122.2(7)
C(5) C(6) C(1) 118.3(7)
C(4) C(7) N(1) 111.2(6)
C(4) C(7) N(2) 110.1(5)
N(1) C(7) N(2) 107.2(5)
N(1) C(8) C(9) 129.1(5)
N(1) C(8) C(13) 110.4(6)
C(9) C(8) C(13) 120.5(6)
C(8) C(9) C(10) 119.0(7)
C(9) C(10) C(11) 120.8(9)
C(10) C(11) C(12) 121.1(7)
C(11) C(12) C(13) 117.5(7)
C(8) C(13) C(12) 121.1(7)
C(8) C(13) N(2) 111.1(5)
N(2) C(13) C(12) 127.8(5)
N(2) C(14) C15) 116.2(7)
C(14) C(15) C(16) 121.9(11)
C(15) C(16) C(17) 119.1(10)
N(1) C(17) C(16) 115.1(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br C(1) 1.894(7)
C(1) C(2) 1.351(10)
C(2) C(3) 1.354(10)
C(3) C(4) 1.370(10)
C(4) C(5) 1.380(9)
C(5) C(6) 1.343(11)
C(6) C(1) 1.353(10)
C(4) C(7) 1.486(9)
C(7) N(1) 1.462(9)
C(7) N(2) 1.478(7)
N(1) C(8) 1.414(8)
C(8) C(9) 1.361(12)
C(9) C(10) 1.348(11)
C(10) C(11) 1.363(11)
C(11) C(12) 1.374(13)
C(12) C(13) 1.367(9)
C(13) C(8) 1.368(8)
C(13) N(2) 1.406(10)
N(2) C(14) 1.457(11)
C(14) C(15) 1.476(12)
C(15) C(16) 1.421(17)
C(16) C(17) 1.525(15)
C(17) N(1) 1.460(10)
C(2) H(2) 0.92(9)
C(3) H(3) 1.01(7)
C(5) H(5) 0.83(7)
C(6) H(6) 0.94(7)
C(7) H(7) 0.93(8)
C(9) H(9) 0.87(8)
C(10) H(10) 1.01(9)
C(11) H(11) 1.08(8)
C(12) H(12) 0.89(6)
C(14) H(141) 0.98(8)
C(14) H(142) 0.96(9)
C(15) H(151) 0.87(7)
C(15) H(152) 1.05(18)
C(16) H(161) 1.18(12)
C(16) H(162) 0.97(8)
C(17) H(171) 0.89(7)
C(17) H(172) 0.83(9)
