#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/09/2000908.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_2000908
loop_
_publ_author_name
'Wallis, J. D.'
_publ_section_title
;
 The first structure of a benzo[b][1,4]diazocine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              897
_journal_page_last               899
_journal_paper_doi               10.1107/S0108270191012337
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C19 H18 N2 O'
_chemical_formula_weight         290.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.67(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.714(3)
_cell_length_b                   10.087(5)
_cell_length_c                   15.758(8)
_cell_volume                     1543.4(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_F_000             616
_cod_data_source_file            al0503.cif
_cod_data_source_block           al0503a
_cod_original_cell_volume        1543.4
_cod_original_formula_sum        'C19 H18 N2 O1'
_cod_database_code               2000908
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(21) .7049(2) -.0924(2) .03233(8) .0540(10)
N(1) .8097(2) -.0752(2) .16177(9) .0380(10)
N(6) .7944(2) -.3321(2) .24470(10) .0400(10)
C(2) .7016(2) -.1059(2) .10970(10) .0370(10)
C(3) .5724(2) -.1545(2) .14920(10) .0400(10)
C(4) .5679(2) -.2741(2) .18430(10) .0420(10)
C(5) .6903(2) -.3615(2) .19640(10) .0390(10)
C(6A) .7971(2) -.2118(2) .29070(10) .0390(10)
C(7) .7996(2) -.2187(3) .37910(10) .0500(10)
C(8) .8062(3) -.1054(3) .42750(10) .0580(10)
C(9) .8127(3) .0175(3) .38960(10) .0570(10)
C(10) .8123(2) .0265(2) .30170(10) .0480(10)
C(10A) .8041(2) -.0876(2) .25250(10) .0370(10)
C(11) .9403(2) -.0316(2) .12590(10) .0470(10)
C(12) 1.0355(3) -.1455(3) .1103(2) .0710(10)
C(31) .4500(3) -.0655(3) .1373(2) .0580(10)
C(51) .6901(2) -.4928(2) .15300(10) .0400(10)
C(52) .5721(3) -.5436(3) .1136(2) .0560(10)
C(53) .5739(3) -.6680(3) .0756(2) .0630(10)
C(54) .6925(3) -.7408(2) .0755(2) .0570(10)
C(55) .8112(3) -.6900(2) .1128(2) .0620(10)
C(56) .8099(2) -.5672(2) .1518(2) .0520(10)
H(41) .484(2) -.309(2) .2020(10) .049(6)
H(71) .795(3) -.305(2) .4040(10) .060(7)
H(81) .807(3) -.116(3) .490(2) .073(8)
H(91) .818(3) .098(3) .423(2) .065(7)
H(101) .813(2) .112(2) .2740(10) .047(6)
H(111) .916(3) .016(3) .069(2) .065(7)
H(112) .987(3) .035(3) .167(2) .067(8)
H(121) 1.121(4) -.115(3) .087(2) .090(10)
H(122) 1.057(3) -.192(3) .165(2) .090(10)
H(123) .984(4) -.207(3) .069(2) .110(10)
H(311) .367(3) -.109(3) .159(2) .079(9)
H(312) .434(3) -.048(3) .079(2) .085(9)
H(313) .466(3) .022(3) .163(2) .090(10)
H(521) .491(3) -.492(3) .113(2) .072(8)
H(531) .491(3) -.703(3) .051(2) .090(10)
H(541) .694(3) -.829(3) .049(2) .070(8)
H(551) .897(3) -.741(3) .112(2) .082(9)
H(561) .894(3) -.529(3) .178(2) .069(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(21) C(2) 1.228(2)
N(1) C(2) 1.350(3)
N(1) C(10A) 1.438(2)
N(1) C(11) 1.471(3)
N(6) C(5) 1.282(3)
N(6) C(6A) 1.413(3)
C(2) C(3) 1.499(3)
C(3) C(4) 1.329(3)
C(3) C(31) 1.497(4)
C(4) C(5) 1.489(3)
C(5) C(51) 1.490(3)
C(6A) C(7) 1.393(3)
C(6A) C(10A) 1.393(3)
C(7) C(8) 1.374(4)
C(8) C(9) 1.378(4)
C(9) C(10) 1.388(3)
C(10) C(10A) 1.389(3)
C(11) C(12) 1.500(4)
C(51) C(52) 1.386(3)
C(51) C(56) 1.385(3)
C(52) C(53) 1.391(4)
C(53) C(54) 1.366(4)
C(54) C(55) 1.377(4)
C(55) C(56) 1.384(4)
