#------------------------------------------------------------------------------
#$Date: 2017-01-28 17:18:50 +0200 (Sat, 28 Jan 2017) $
#$Revision: 191053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/15/2001585.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_2001585
loop_
_publ_author_name
'Zacharias, D. E.'
_publ_section_title
;
 Structures of three electron donor--acceptor complexes of
 dibenz[a,h]anthracene (DBA)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1082
_journal_page_last               1087
_journal_paper_doi               10.1107/S0108270192013325
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C36 H18 O6'
_chemical_formula_weight         546.54
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.06(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.991(4)
_cell_length_b                   8.324(2)
_cell_length_c                   7.821(2)
_cell_volume                     1256.8(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.765
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             564
_cod_data_source_file            cr1016.cif
_cod_data_source_block           cr1016_structure_3_of_3
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-28
;
_cod_database_code               2001585
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
C(1) C .74434(9) .8632(2) .0509(3) .0830(10)
C(2) C .69679(9) .8501(2) -.1124(3) .0780(10)
C(3) C .63821(8) .7590(2) -.1300(3) .0676(9)
C(4) C .62499(8) .6786(2) .0156(2) .0574(8)
C(5) C .56169(7) .5865(2) .0037(2) .0552(8)
C(6) C .50917(8) .5726(2) -.1513(2) .0571(8)
C(7) C .44817(8) .4893(2) -.1591(2) .0556(8)
C(8) C .39464(9) .4784(2) -.3215(2) .0660(10)
C(9) C .33604(9) .3925(2) -.3318(3) .0690(10)
C(10) C .32550(8) .3107(2) -.1809(3) .0637(9)
C(11) C .26507(9) .2159(2) -.1948(3) .0750(10)
O(1) O .56971(7) -.0898(2) .4471(2) .0785(8)
O(2) O .66161(7) .0575(2) .4580(2) .1010(10)
O(3) O .47915(8) -.2393(2) .4528(2) .1035(9)
C(1N) C .60810(10) .0094(3) .3675(3) .0720(10)
C(2N) C .57911(8) .0456(2) .1781(2) .0557(8)
C(3N) C .61545(8) .1402(2) .0894(3) .0670(10)
C(4N) C .51398(7) -.0183(2) .0903(2) .0483(7)
C(5N) C .47650(8) -.1167(2) .1773(2) .0566(8)
C(6N) C .41284(9) -.1753(2) .0893(3) .0690(10)
C(7N) C .50660(10) -.1556(2) .3659(3) .0740(10)
HC1 H .7830(10) .935(3) .059(3) ?
HC2 H .7040(10) .902(3) -.215(3) ?
HC3 H .6030(10) .741(2) -.252(3) ?
HC6 H .5175(8) .620(2) -.261(2) ?
HC8 H .4013(9) .527(2) -.431(3) ?
HC9 H .2998(9) .375(2) -.451(3) ?
HC11 H .2307(9) .201(2) -.311(3) ?
HC3N H .6650(10) .186(3) .151(3) ?
HC6N H .3869(9) -.243(2) .158(2) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) C(1) C(11') 121.2(2)
C(1) C(2) C(3) 120.0(2)
C(2) C(3) C(4) 121.2(2)
C(3) C(4) C(5) 122.7(2)
C(3) C(4) C(10') 118.50(10)
C(5) C(4) C(10') 118.70(10)
C(4) C(5) C(6) 123.10(10)
C(4) C(5) C(7') 119.10(10)
C(6) C(5) C(7') 117.80(10)
C(5) C(6) C(7) 122.40(10)
C(6) C(7) C(5') 119.80(10)
C(6) C(7) C(8) 121.00(10)
C(8) C(7) C(5') 119.30(10)
C(7) C(8) C(9) 121.3(2)
C(8) C(9) C(10) 120.9(2)
C(9) C(10) C(11) 120.4(2)
C(9) C(10) C(4') 120.60(10)
C(11) C(10) C(4') 119.0(2)
C(10) C(11) C(1') 120.2(2)
C(1N) O(1) C(7N) 125.70(10)
O(2) C(1N) C(2N) 126.0(2)
C(3N) C(2N) C(4N) 120.9(2)
C(2N) C(4N) C(5N) 121.90(10)
C(4N) C(5N) C(7N) 118.90(10)
O(1) C(7N) O(3) 118.1(2)
O(1) C(1N) O(2) 116.9(2)
C(1N) C(2N) C(3N) 120.10(10)
C(2N) C(3N) C(6N') 119.70(10)
C(5N) C(4N) C(4N') 119.30(10)
C(6N) C(5N) C(7N) 120.50(10)
O(1) C(7N) C(5N) 117.50(10)
O(1) C(1N) C(2N) 117.10(10)
C(1N) C(2N) C(4N) 119.00(10)
C(2N) C(4N) C(4N') 118.80(10)
C(4N) C(5N) C(6N) 120.6(2)
C(5N) C(6N) C(3N') 120.7(2)
O(3) C(7N) C(5N) 124.4(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.384(3)
C(2) C(3) 1.372(2)
C(3) C(4) 1.404(2)
C(4) C(5) 1.462(2)
C(5) C(6) 1.387(2)
C(6) C(7) 1.390(2)
C(7) C(8) 1.435(2)
C(8) C(9) 1.357(2)
C(9) C(10) 1.425(3)
C(10) C(11) 1.423(2)
O(1) C(1N) 1.381(2)
C(1N) C(2N) 1.475(3)
O(1) C(7N) 1.371(2)
C(2N) C(3N) 1.375(2)
C(4N) C(5N) 1.400(2)
O(2) C(1N) 1.188(2)
C(2N) C(4N) 1.409(2)
C(5N) C(6N) 1.370(2)
O(3) C(7N) 1.200(2)
C(5N) C(7N) 1.477(3)
