##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section B. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section B, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_text
_audit_creation_method     'IUCr checking CIFGEN version 1.4'
_journal_date_recd_electronic     1993-08-02
_journal_date_accepted     1993-10-21
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1994
_journal_volume     50
_journal_issue     2
_journal_page_first     174
_journal_page_last     181
_journal_paper_category     FA
_journal_coeditor_code     SH0039
loop_
    _publ_author_name
    'Herbstein, F.H.'
    'Marsh, R.E.'
    'Samson, S.'
data_sh0039a
_chemical_formula_moiety     'C16 H10, C10 H2 O6'
_chemical_formula_sum     'C26 H12 O6'
_chemical_formula_weight     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_space_group_name_Hall     '-P 2yn'
_cell_length_a     13.664(3)
_cell_length_b     9.281(2)
_cell_length_c     14.420(3)
_cell_angle_alpha     ?
_cell_angle_beta     91.80(2)
_cell_angle_gamma     ?
_cell_volume     ?
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     ?
_exptl_crystal_density_meas     ?
_exptl_crystal_F_000     ?
_exptl_absorpt_coefficient_mu     0.26
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71069
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    C(A) .1761(2) .0129(3) .0656(2) .094(5)
    C(B) .0979(2) .1167(3) .0562(2) .087(5)
    C(C) .1091(2) .2694(3) .0875(2) .098(5)
    C(D) .0310(2) .3567(3) .0794(2) .103(5)
    C(E) -.0587(2) .3134(3) .0397(2) .101(5)
    C(F) -.0724(2) .1728(3) .0069(2) .091(5)
    C(G) -.1637(2) .1253(3) -.0355(2) .094(5)
    C(H) .0063(2) .0726(3) .0156(2) .089(5)
    H(CA) .237(2)   .046(3)   .095(2)   1.2(8)
    H(CC) .171(2)   .295(3)   .117(2)   1.2(8)
    H(CD) .038(2)   .457(3)   .100(2)   0.1(7)
    H(CE) -.112(2)   .384(4)   .036(2)   1.9(9)
    H(CG) -.218(2)   .197(3)   -.044(2)   1.0(8)
    C(I) .1786(2) -.0475(3) .5496(2) .108(5)
    C(J) .11678(2) .0780(3) .5518(2) .088(5)
    C(K) .1499(2) .2106(3) .5880(2) .106(5)
    C(L) .0877(2) .3299(3) .5904(2) .110(5)
    C(M) -.0091(2) .3202(3) .5573(2) .106(5)
    C(N) -.0453(2) .1895(3) .5204(2) .095(5)
    C(O) -.1445(2) .1749(3) .4852(2) .105(5)
    C(P) .0175(2) .0673(3) .5175(2) .084(5)
    H(CI) .246(2)   -.043(3)   .573(2)   1.8(8)
    H(CK) .213(2)   .217(4)   .617(2)   1.7(8)
    H(CL) .112(2)   .424(3)   .615(2)   0.4(7)
    H(CM) -.053(2)   .407(3)   .559(2)   0.9(8)
    H(CO) -.186(2)   .259(3)   .485(2)   0.1(7)
    C(1) .107(2)   .0277(3) .2913(2) .094(5)
    C(2) .0413(2) .1423(3) .2918(2) .075(5)
    C(3) .0573(2) .2928(3) .3235(2) .096(5)
    C(4) -.1033(2) .2740(3) .2709(2) .094(5)
    C(5) -.0566(2) .1313(3) .2580(2) .090(5)
    C(6) -.0960(2) .0044(3) .2215(2) .096(5)
    C(7) -.0300(2) -.1107(3) .2212(2) .080(5)
    C(8) -.0447(2) -.2606(3) .1870(2) .095(5)
    C(9) .1135(2) -.2428(3) .2447(2) .094(5)
    C(10) .0666(2) -.0992(3) .2551(2) .085(2)
    O(1) .1273(2) .3504(2) .3564(2) .126(4)
    O(2) -.0321(2) .3664(2) .3100(2) .102(4)
    O(3) -.1844(2) .3143(3) .2546(2) .122(4)
    O(4) -.1140(2) -.3180(3) .1515(2) .124(4)
    O(5) .0440(2) -.3345(2) .2039(2) .102(4)
    O(6) .1941(2) -.2833(2) .2658(2) .122(4)
    H(1) .177(2)   .032(3)   .313(2)   1.3(8)
    H(6) -.168(2)   .001(3)   .200(2)   1.3(8)