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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2101406.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_2101406
loop_
_publ_author_name
'Gorter, S.'
'Rutten-Keulemans, E.'
'Krever, M.'
'Romers, C.'
'Cruickshank, D. W. J.'
_publ_section_title
;
 [18]-Annulene, C~18~H~18~, structure, disorder and H\"uckel's
 4<i>n</i> + 2 rule
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1036
_journal_page_last               1045
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H18'
_chemical_formula_sum            'C18 H18'
_chemical_formula_weight         234.34
_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                90.0
_cell_angle_beta                 111.520(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   14.984(5)
_cell_length_b                   4.802(2)
_cell_length_c                   10.260(3)
_cell_volume                     686.8(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.069
_exptl_crystal_density_diffrn    1.134
_[local]_cod_data_source_file    ha0138.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) -.11500(10) -.4547(2) .04340(10)
C(2) -.10640(10) -.5076(2) .18070(10)
C(3) -.04380(10) -.3638(2) .29730(10)
C(4) .01570(10) -.1490(2) .28930(10)
C(5) .08470(10) -.0080(2) .39780(10)
C(6) .14250(10) .2038(2) .37680(10)
C(7) .14150(10) .2838(2) .24640(10)
C(8) .18850(10) .5044(2) .2142(2)
C(9) .17690(10) .5825(2) .0764(2)
H(1) -.0720(10) -.309(3) .0330(10)
H(2) -.1450(10) -.659(4) .1980(10)
H(3) -.0430(10) -.418(3) .387(2)
H(4) .0080(10) -.086(3) .194(2)
H(5) .0930(10) -.061(3) .494(2)
H(6) .1860(10) .310(4) .459(2)
H(7) .1020(10) .172(4) .1680(10)
H(8) .2320(10) .610(3) .292(2)
H(9) .2170(10) .730(4) .066(2)
C(1') -.0566 -.3585 .1848
C(2') -.0191 -.2899 .3263
C(3') .0549 -.1062 .3881
C(4') .0938 .0623 .3132
C(5') .1659 .2585 .3603
C(6') .1911 .4285 .2687
C(7') .1467 .4255 .1241
C(8') .1665 .5899 .0280
C(9') .1251 .5543 -.1172
H(1') -.034 -.240 .122
H(2') -.041 -.399 .392
H(3') .080 -.085 .492
H(4') .064 .040 .209
H(5') .204 .275 .463
H(6') .242 .571 .311
H(7') .096 .279 .085
H(8') .212 .748 .064
H(9') .148 .683 -.176
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.390(3)
C(1) H(1) 0.990(10)
C(1) C(9") 1.3820(10)
C(2) C(3) 1.401(2)
C(2) H(2) 0.99(2)
C(3) C(4) 1.386(2)
C(3) H(3) 0.95(2)
C(4) C(5) 1.386(2)
C(4) H(4) 0.99(2)
C(5) C(6) 1.403(2)
C(5) H(5) 0.980(10)
C(6) C(7) 1.387(2)
C(6) H(6) 1.00(2)
C(7) C(8) 1.377(2)
C(7) H(7) 0.97(2)
C(8) C(9) 1.411(2)
C(8) H(8) 0.97(2)
C(9) H(9) 0.96(2)
C(9) C(1''') 1.382(2)
C(1') C(2') 1.391
C(1') C(9") 1.377
C(2') C(3') 1.377
C(3') C(4') 1.384
C(4') C(5') 1.380
C(5') C(6') 1.398
C(6') C(7') 1.385
C(7') C(8') 1.378
C(8') C(9') 1.399
C(9') C(1''') 1.377
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) H(1) 114.9(8)
C(2) C(1) C(9") 127.10(10)
H(1) C(1) C(9") 118.1(8)
C(1) C(2) C(3) 124.10(10)
C(1) C(2) H(2) 118.3(9)
C(3) C(2) H(2) 117.6(9)
C(2) C(3) C(4) 124.00(10)
C(2) C(3) H(3) 117.4(9)
C(4) C(3) H(3) 118.6(9)
C(3) C(4) C(5) 128.50(10)
C(3) C(4) H(4) 116.0(10)
C(5) C(4) H(4) 115.0(10)
C(4) C(5) C(6) 123.40(10)
C(4) C(5) H(5) 117.0(10)
C(6) C(5) H(5) 119.1(9)
C(5) C(6) C(7) 124.1(9)
C(5) C(6) H(6) 119.5(9)
C(7) C(6) H(6) 116.4(9)
C(6) C(7) C(8) 128.20(10)
C(6) C(7) H(7) 115.5(9)
C(8) C(7) H(7) 116.2(9)
C(7) C(8) C(9) 124.00(10)
C(7) C(8) H(8) 116.7(9)
C(9) C(8) H(8) 119.3(9)
C(8) C(9) H(9) 116.8(9)
C(8) C(9) C(1") 124.70(10)
H(9) C(9) C(1") 118.4(9)
C(2') C(1') H(1') 115.6
C(2') C(1') C(9''') 128.9
H(1') C(1') C(9''') 115.3
H(2') C(2') C(1') 118.3
H(2') C(2') C(3') 115.7
C(1') C(2') C(3') 125.6
H(3') C(3') C(2') 123.4
H(3') C(3') C(4') 117.7
C(2') C(3') C(4') 123.4
C(3') C(4') C(5') 129.8
C(3') C(4') H(4') 114.4
C(5') C(4') H(4') 115.8
H(5') C(5') C(4') 119.8
H(5') C(5') C(6') 118.0
C(4') C(5') C(6') 122.2
H(6') C(6') C(5') 117.4
H(6') C(6') C(7') 117.6
C(5') C(6') C(7') 124.9
C(6') C(7') C(8') 128.0
C(6') C(7') H(7') 115.4
C(8') C(7') H(7') 116.6
H(8') C(8') C(7') 117.8
H(8') C(8') C(9') 117.9
C(7') C(8') C(9') 124.3
C(8') C(9') C(1''') 125.3
C(8') C(9') H(9') 116.5
C(1') C(9') H(9') 118.2
_cod_database_code 2101406