#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/03/2000395.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_2000395
loop_
_publ_author_name
'Anulewicz, R.'
'Woźniak, K.'
'Soroka, J. A.'
_publ_section_title
;
 (+-)-7,10,12-Triphenyl-7,8-dihydroacenaphtho[4,5-c]quinolizinium
 perchlorate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2238
_journal_page_last               2240
_journal_paper_doi               10.1107/S0108270192002841
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C37 H28 N1,Cl1 O4'
_chemical_formula_sum            'C37 H28 Cl N O4'
_chemical_formula_weight         586.09
_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                111.89(5)
_cell_angle_beta                 110.28(10)
_cell_angle_gamma                91.19(7)
_cell_formula_units_Z            2
_cell_length_a                   11.738(8)
_cell_length_b                   12.879(10)
_cell_length_c                   11.027(5)
_cell_volume                     1429(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.710690
_exptl_absorpt_coefficient_mu    0.135
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             612
_cod_data_source_file            ab0257.cif
_cod_data_source_block           ab0257a
_cod_original_cell_volume        1429.3
_cod_original_formula_sum        'C37 H28 Cl1 N1 O4'
_cod_database_code               2000395
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
N(1) .33670(10) .33760(10) .3594(2)
C(2) .3424(2) .2323(2) .2664(2)
C(3) .4290(2) .1729(2) .3156(2)
C(4) .5035(2) .2093(2) .4587(2)
C(5) .4827(2) .3085(2) .5503(2)
C(6) .4009(2) .3717(2) .5031(2)
C(7) .3666(2) .4742(2) .5954(2)
C(8) .2269(2) .4713(2) .5305(2)
C(9) .2057(2) .4800(2) .3916(2)
C(10) .2693(2) .41750(10) .3124(2)
C(11) .2801(2) .43910(10) .1990(2)
C(12) .3569(2) .3984(2) .1231(2)
C(13) .3601(2) .4380(2) .0246(3)
C(14) .2872(2) .5163(2) -.0091(3)
C(15) .2118(2) .5573(2) .0615(2)
C(16) .2104(2) .5194(2) .1656(2)
C(17) .1374(2) .5773(2) .2384(2)
C(18) .1364(2) .5589(2) .3512(3)
C(19) .1253(3) .6419(2) .0540(3)
C(20) .0785(3) .6571(2) .1731(3)
C(21) .2468(2) .18020(10) .1204(2)
C(22) .2799(2) .1192(2) .0083(2)
C(23) .1896(3) .0638(2) -.1249(3)
C(24) .0672(3) .0660(2) -.1476(3)
C(25) .0338(2) .1245(2) -.0361(3)
C(26) .1233(2) .1816(2) .0974(3)
C(41) .5901(2) .1381(2) .5076(3)
C(42) .6371(3) .0643(3) .4174(4)
C(43) .7111(3) -.0090(3) .4583(4)
C(44) .7390(3) -.0077(3) .5893(4)
C(45) .6960(3) .0667(3) .6821(4)
C(46) .6218(2) .1399(2) .6426(3)
C(81) .1480(2) .3686(2) .5185(2)
C(82) .1839(3) .3274(2) .6228(3)
C(83) .1089(3) .2375(2) .6140(4)
C(84) -.0004(3) .1878(2) .5014(4)
C(85) -.0382(3) .2278(2) .3965(3)
C(86) .0359(2) .3179(2) .4057(2)
Cl .64120(10) .20630(10) .07580(10)
O(1) .7551(4) .1975(7) .0695(7)
O(2) .6147(8) .1871(13) .1751(10)
O(3) .6329(11) .3070(5) .1565(9)
O(4) .5550(8) .1921(13) -.0545(7)
O(5) .7503(12) .3012(10) .1621(9)
O(6) .5613(11) .2638(13) .015(2)
O(7) .644(3) .1198(10) -.0265(16)
O(8) .6121(10) .1259(6) .1160(14)
H(3) .427(2) .102(2) .252(2)
H(6) .526(2) .3363(17) .650(2)
H(701) .392(2) .4724(17) .685(2)
H(702) .404(2) .5456(19) .599(2)
H(81) .2079(18) .5404(16) .595(2)
H(12) .411(2) .3450(18) .139(2)
H(13) .412(2) .4084(17) -.028(2)
H(14) .292(3) .542(2) -.076(3)
H(18) .1000(18) .6014(16) .415(2)
H(191) .172(2) .720(2) .070(2)
H(192) .056(2) .6150(19) -.048(3)
H(201) .100(2) .737(2) .244(2)
H(202) -.010(3) .637(2) .143(3)
H(22) .364(3) .120(2) .026(2)
H(23) .216(3) .023(2) -.200(3)
H(24) .002(2) .0296(19) -.241(3)
H(25) -.051(3) .122(2) -.046(3)
H(26) .1016(19) .2171(18) .173(2)
H(42) .626(2) .061(2) .329(3)
H(43) .736(3) -.070(3) .375(3)
H(44) .782(3) -.056(3) .615(3)
H(45) .708(3) .070(2) .768(3)
H(46) .578(3) .188(2) .701(3)
H(82) .261(2) .362(2) .700(3)
H(83) .134(3) .212(2) .687(3)
H(84) -.045(2) .128(2) .497(3)
H(85) -.119(3) .190(2) .312(3)
H(86) .008(2) .3513(17) .333(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(2) N(1) 1.382(3)
C(6) N(1) 1.382(3)
C(10) N(1) 1.449(2)
C(3) C(2) 1.368(4)
C(21) C(2) 1.487(2)
C(4) C(3) 1.396(3)
C(5) C(4) 1.391(3)
C(41) C(4) 1.481(4)
C(6) C(5) 1.363(4)
C(7) C(6) 1.498(3)
C(8) C(7) 1.538(3)
C(9) C(8) 1.512(4)
C(81) C(8) 1.536(4)
C(10) C(9) 1.386(3)
C(18) C(9) 1.419(4)
C(11) C(10) 1.423(3)
C(12) C(11) 1.416(4)
C(16) C(11) 1.409(3)
C(13) C(12) 1.372(5)
C(14) C(13) 1.408(4)
C(15) C(14) 1.363(4)
C(16) C(15) 1.410(4)
C(19) C(15) 1.510(4)
C(17) C(16) 1.411(3)
C(18) C(17) 1.354(4)
C(20) C(17) 1.513(4)
C(20) C(19) 1.542(5)
C(22) C(21) 1.385(3)
C(26) C(21) 1.384(3)
C(23) C(22) 1.378(3)
C(24) C(23) 1.373(5)
C(25) C(24) 1.374(5)
C(26) C(25) 1.378(3)
C(42) C(41) 1.376(5)
C(46) C(41) 1.395(5)
C(43) C(42) 1.389(6)
C(44) C(43) 1.359(6)
C(45) C(44) 1.367(6)
C(46) C(45) 1.384(5)
C(82) C(81) 1.382(4)
C(86) C(81) 1.389(2)
C(83) C(82) 1.393(5)
C(84) C(83) 1.366(4)
C(85) C(84) 1.378(5)
C(86) C(85) 1.386(4)
