#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000146.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_2000146
loop_
_publ_author_name
'Blaser, D.'
'Stoeckli-Evans, H.'
_publ_section_title
;
 Structure of pannarin: a natural depsidone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2624
_journal_page_last               2626
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C18 H15 Cl O6'
_[local]_cod_chemical_formula_sum_orig 'C18 H15 Cl1 O6'
_chemical_formula_weight         362.8
_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                 95.090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.3010(10)
_cell_length_b                   22.832(3)
_cell_length_c                   16.531(2)
_cell_volume                     1616.9
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.26
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      1.44
_exptl_crystal_F_000             752
_[local]_cod_data_source_file    ha0068.cif
_[local]_cod_data_source_block   ha0068a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl .1646(3) .62328(5) .23629(7)
O(1) -.6872(7) .46650(13) .09701(17)
O(2) -.4619(6) .38215(12) .11418(16)
O(3) -.2373(6) .38003(11) .27841(14)
O(4) .2806(10) .45658(15) .4617(2)
O(5) .2979(9) .55288(14) .3765(2)
O(6) .1567(7) .22248(13) .05423(16)
C(1) -.2510(8) .46678(17) .1946(2)
C(2) -.1500(9) .43802(16) .2658(2)
C(3) .0251(10) .46512(17) .3303(2)
C(4) .1228(10) .52369(17) .3190(3)
C(5) .0320(10) .55209(16) .2462(2)
C(6) -.1516(9) .52556(17) .1839(2)
C(7) -.2266(8) .34347(16) .1422(2)
C(8) -.1298(9) .30498(17) .0843(2)
C(9) .0726(9) .26027(15) .1131(3)
C(10) .1762(11) .25598(18) .1940(3)
C(11) .0811(9) .29599(16) .2510(2)
C(12) -.1215(9) .34009(16) .2232(2)
C(13) -.4742(10) .44028(18) .1327(2)
C(14) .1064(13) .4362(2) .4070(3)
C(15) -.2276(17) .5580(3) .1057(3)
C(16) -.2517(14) .3095(3) -.0034(3)
C(17) .3473(15) .1733(2) .0790(4)
C(18) .1955(15) .2890(3) .3391(3)
H(O5) .362(14) .527(3) .410(4)
H(10) .312(9) .2264(18) .212(3)
H(14) .004(10) .398(2) .412(3)
H(15A) -.408(14) .577(3) .105(3)
H(15B) -.261(14) .532(3) .063(4)
H(15C) -.081(15) .581(3) .101(4)
H(16A) -.088(12) .313(2) -.033(3)
H(16B) -.379(13) .343(3) -.014(3)
H(16C) -.338(17) .278(3) -.027(5)
H(17A) .535(10) .1865(17) .108(2)
H(17B) .251(11) .151(2) .114(3)
H(17C) .383(11) .150(2) .026(3)
H(18A) .268(14) .252(3) .348(4)
H(18B) .349(11) .318(2) .352(3)
H(18C) .025(12) .299(2) .373(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl C(5) 1.735(4)
O(1) C(13) 1.204(5)
O(2) C(7) 1.391(4)
O(2) C(13) 1.364(5)
O(3) C(2) 1.397(4)
O(3) C(12) 1.412(5)
O(4) C(14) 1.215(6)
O(5) C(4) 1.338(5)
O(6) C(9) 1.373(5)
O(6) C(17) 1.428(6)
C(1) C(2) 1.383(5)
C(1) C(6) 1.424(5)
C(1) C(13) 1.470(6)
C(2) C(3) 1.395(5)
C(3) C(4) 1.419(6)
C(3) C(14) 1.445(6)
C(4) C(5) 1.392(6)
C(5) C(6) 1.381(6)
C(6) C(15) 1.500(6)
C(7) C(8) 1.390(5)
C(7) C(12) 1.376(5)
C(8) C(9) 1.397(5)
C(8) C(16) 1.501(6)
C(9) C(10) 1.376(6)
C(10) C(11) 1.399(6)
C(11) C(12) 1.384(5)
C(11) C(18) 1.504(6)
O(5) H(O5) .83(6)
_cod_database_code 2000146