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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/08/2000838.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_2000838
loop_
_publ_author_name
'Parmar, V. S.'
'Vardhan, A.'
'Sharma, R. K.'
'Alcock, N. W.'
'Errington, W.'
_publ_section_title
;
 Structure of prudomestin
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1090
_journal_page_last               1092
_journal_paper_doi               10.1107/S0108270191013823
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C17 H14 O7'
_chemical_formula_weight         330.3
_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                101.92(9)
_cell_angle_beta                 103.38(6)
_cell_angle_gamma                97.44(6)
_cell_formula_units_Z            2
_cell_length_a                   6.579(5)
_cell_length_b                   8.441(7)
_cell_length_c                   13.893(14)
_cell_volume                     721.5(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.12
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_F_000             344
_cod_data_source_file            li0106.cif
_cod_data_source_block           li0106a
_cod_original_cell_volume        721
_cod_database_code               2000838
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
_atom_site_U_iso_or_equiv
O(1) .1557(6) .5065(4) .7652(3) .0250(10)
O(2) .1036(7) .0662(4) .7152(3) .038(2)
O(3) -.1638(6) .1203(5) .8315(3) .035(2)
O(4) -.3622(6) .3228(5) .9288(3) .035(2)
O(5) -.1950(6) .8782(4) .9320(3) .030(2)
O(6) .0880(6) .8180(4) .8176(3) .0260(10)
O(7) .8372(6) .3910(5) .5315(3) .035(2)
C(1) .0116(8) .5324(6) .8202(4) .019(2)
C(2) .1927(9) .3502(6) .7311(4) .024(2)
C(3) .0785(9) .2230(7) .7524(5) .027(2)
C(4) -.0689(9) .2425(7) .8114(5) .025(2)
C(5) -.1002(9) .4062(6) .8450(4) .021(2)
C(6) -.2470(8) .4435(6) .9040(4) .022(2)
C(7) -.2740(9) .6027(7) .9328(4) .025(2)
C(8) -.1594(8) .7246(6) .9035(4) .022(2)
C(9) -.0152(8) .6931(6) .8488(4) .023(2)
C(10) .3559(8) .3545(6) .6774(4) .021(2)
C(11) .4597(9) .5042(7) .6684(5) .026(2)
C(12) .6163(9) .5111(7) .6214(5) .028(2)
C(13) .6799(9) .3686(7) .5773(4) .026(2)
C(14) .5801(9) .2215(7) .5856(5) .029(2)
C(15) .4214(10) .2128(7) .6345(5) .032(2)
C(16) .3109(9) .8691(7) .8696(5) .036(3)
C(17) .8790(11) .2485(8) .4696(5) .044(3)
H(16a) .3652 .9502 .8380 ?
H(16b) .3239 .9192 .9399 ?
H(16C) .3905 .7815 .8654 ?
H(17A) .9892 .2916 .4421 ?
H(17B) .9288 .1721 .5079 ?
H(17C) .7562 .1928 .4148 ?
H(7) -.3822 .6162 .9706 ?
H(11) .4271 .5900 .7000 ?
H(12) .6995 .6158 .6178 ?
H(14) .6037 .1300 .5668 ?
H(15) .3414 .1129 .6386 ?
H(21) .0349 .0042 .7423 ?
H(41) -.3549 .2571 .8928 ?
H(51) -.1223 .9509 .9015 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(1) 1.361(8)
O(4) C(6) 1.340(7)
O(3) C(4) 1.251(8)
O(6) C(9) 1.379(7)
O(7) C(13) 1.347(8)
C(1) C(5) 1.364(8)
C(2) C(3) 1.353(9)
C(3) C(4) 1.412(10)
C(5) C(6) 1.429(9)
C(7) C(8) 1.380(9)
C(10) C(11) 1.399(8)
C(11) C(12) 1.343(10)
C(13) C(14) 1.367(9)
O(2) C(3) 1.364(7)
O(1) C(2) 1.379(7)
O(5) C(8) 1.343(7)
O(6) C(16) 1.440(6)
O(7) C(17) 1.425(8)
C(1) C(9) 1.379(8)
C(2) C(10) 1.443(9)
C(4) C(5) 1.421(8)
C(6) C(7) 1.368(8)
C(8) C(9) 1.366(9)
C(10) C(15) 1.389(8)
C(12) C(13) 1.395(9)
C(14) C(15) 1.373(10)
