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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/10/2001072.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_2001072
loop_
_publ_author_name
'Szkaradzinska, M. B.'
'Roszak, A. W.'
'Trudell, M. L.'
'Cook, J. M.'
'Codding, P. W.'
_publ_section_title
;
 Structure of
 2-chloro-7,12-dihydropyrido[3,2-b:5,4-b']diindole
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              382
_journal_page_last               384
_journal_paper_doi               10.1107/S0108270191009733
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C17 H10 Cl N3'
_chemical_formula_weight         291.74
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   8.3291(5)
_cell_length_b                   8.3291(5)
_cell_length_c                   17.1142(14)
_cell_volume                     1028.21(12)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.44
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             450
_cod_data_source_file            cr0358.cif
_cod_data_source_block           cr0358a
_cod_original_cell_volume        1028.20(10)
_cod_original_formula_sum        'C17 H10 Cl1 N3'
_cod_database_code               2001072
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(2) .0403(2) -.04020(10) .2517
C(1) .2452(6) .3270(5) .2304(2)
C(2) .1213(5) .1893(5) .2783(3)
C(3) .0557(5) .2230(5) .3480(3)
C(4) .1186(5) .4026(5) .3717(2)
N(5) .3402(4) .8558(4) .3888(2)
C(6) .4436(5) 1.0398(5) .3806(2)
N(7) .6724(4) 1.3031(4) .2970(2)
C(8) .8951(5) 1.4720(5) .1888(3)
C(9) .9655(5) 1.4453(6) .1205(3)
C(10) .9064(5) 1.2694(5) .0896(2)
C(11) .7703(4) 1.1117(5) .1277(2)
N(12) .4318(4) .6730(4) .2177(2)
C(13) .3051(4) .5083(4) .2543(2)
C(14) .2449(4) .5479(4) .3242(2)
C(15) .3424(4) .7493(4) .3306(2)
C(16) .4522(4) .8170(4) .2625(2)
C(17) .5645(4) 1.0098(4) .2535(2)
C(18) .5552(5) 1.1161(4) .3150(2)
C(19) .7613(5) 1.3149(5) .2281(2)
C(20) .6968(4) 1.1359(4) .1973(2)
H(1) .297(5) .303(5) .181(2)
H(3) -.025(6) .127(6) .381(3)
H(4) .069(6) .425(6) .420(3)
H(6) .450(5) 1.111(5) .422(2)
H(7) .689(8) 1.389(8) .341(4)
H(8) .954(5) 1.602(5) .215(2)
H(9) 1.062(5) 1.549(5) .093(2)
H(10) .944(6) 1.219(6) .039(3)
H(11) .736(6) .976(6) .104(3)
H(12) .480(5) .682(5) .166(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl(2) C(2) 1.740(4)
C(1) C(2) 1.366(5)
C(1) C(13) 1.394(5)
C(2) C(3) 1.397(7)
C(3) C(4) 1.376(5)
C(4) C(14) 1.399(4)
N(5) C(6) 1.338(5)
N(5) C(15) 1.341(5)
C(6) C(18) 1.392(5)
N(7) C(18) 1.398(4)
N(7) C(19) 1.370(6)
C(8) C(9) 1.375(7)
C(8) C(19) 1.395(5)
C(9) C(10) 1.395(6)
C(10) C(11) 1.395(5)
C(11) C(20) 1.400(5)
N(12) C(13) 1.393(4)
N(12) C(16) 1.360(5)
C(13) C(14) 1.399(5)
C(14) C(15) 1.457(4)
C(15) C(16) 1.414(5)
C(16) C(17) 1.405(4)
C(17) C(18) 1.402(5)
C(17) C(20) 1.444(4)
C(19) C(20) 1.410(5)
C(1) H(1) 1.02(4)
C(3) H(3) 0.94(4)
C(4) H(4) 0.98(6)
C(6) H(6) 0.91(4)
N(7) H(7) 1.01(7)
C(8) H(8) 1.04(3)
C(9) H(9) 0.96(3)
C(10) H(10) 1.08(6)
C(11) H(11) 1.10(5)
N(12) H(12) 0.96(4)
