##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, 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. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'manual editing of form.cif'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2001-03-06
_journal_date_accepted     2001-03-29
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2001
_journal_volume     57
_journal_issue      5
_journal_page_first     o416
_journal_page_last     o418
_journal_paper_category     EO
_publ_contact_author_name     'Dr Il-Hwan Suh'
_publ_contact_author_address
;
Department of Physics
Chungnam National University
Taejon 305-764
Korea
;
_publ_contact_author_email     ihsuh@cnu.ac.kr
_publ_contact_author_fax     '82-42-822-8011'
_publ_contact_author_phone     '82-42-821-5456'
_publ_section_title
;
2,11,18,21,24-Pentaoxatetracyclo[23.4.0.0^4,9^.0^12,17^]nonaicosa-
1(25),4(9),5,7,12(17),13,15,26,28-nonaene
;
loop_
    _publ_author_name
    _publ_author_address
    'Sim, Wonbo'
;Department of Chemistry, Konyang University
 Nonsan 320-711, Korea
;
    'Lee, Jai Young'
;Department of Chemistry, Konyang University
 Nonsan 320-711, Korea
;
    'Kim, Jong Seung'
;Department of Chemistry, Konyang University
 Nonsan 320-711, Korea
;
    'Kim, Moon-Jib'
;Department of Physics, Soonchunhyung University
 Onyang 336-600, Korea
;
    'Kim, Jin-Gyu'
;Department of Physics, Chungnam National University
 Taejon 305-764, Korea
;
    'Suh, Il-Hwan'
;Department of Physics, Chungnam National University
 Taejon 305-764, Korea
;
data_kim149
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H24 O5'
_chemical_formula_sum     'C24 H24 O5'
_chemical_formula_iupac     'C24 H24 O5'
_chemical_formula_weight     392.43
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'C m c 21'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    'x, -y, z+1/2'
    '-x, y, z'
    'x+1/2, y+1/2, z'
    '-x+1/2, -y+1/2, z+1/2'
    'x+1/2, -y+1/2, z+1/2'
    '-x+1/2, y+1/2, z'
_cell_length_a     21.585(4)
_cell_length_b     11.675(3)
_cell_length_c     8.092(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     2039.3(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     20
_cell_measurement_theta_min     11.37
_cell_measurement_theta_max     14.06
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max      .37
_exptl_crystal_size_mid      .25
_exptl_crystal_size_min      .20
_exptl_crystal_density_diffrn     1.278
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     832
_exptl_absorpt_coefficient_mu      .089
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71069
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     'non-profiled ω/2θ'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     1650
_diffrn_reflns_av_R_equivalents      .011
_diffrn_reflns_av_sigmaI/netI      .070
_diffrn_reflns_theta_min     3.20
_diffrn_reflns_theta_max     29.95
_diffrn_reflns_theta_full     29.95
_diffrn_measured_fraction_theta_max      .871
_diffrn_measured_fraction_theta_full      .871
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     30
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     5
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     300
_diffrn_standards_decay_%     1
_refine_special_details
;
Refinement of F² against ALL reflections.  The weighted R-factor wR
and goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and
R- factors based on ALL data will be even larger.
;
_reflns_number_total     1597
_reflns_number_gt     708
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .142
_refine_ls_R_factor_gt      .045
_refine_ls_wR_factor_ref      .107
_refine_ls_goodness_of_fit_ref      .981
_refine_ls_restrained_S_all      .981
_refine_ls_number_reflns     1597
_refine_ls_number_parameters     144
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0360P)²+0.0439P] where P = (Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .11
_refine_diff_density_min      -.14
_refine_ls_extinction_method     SHELXL97
_refine_ls_extinction_coef      .0098(9)
_refine_ls_abs_structure_details     'Flack (1983)'
_refine_ls_abs_structure_Flack     0(3)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_cell_refinement     'CAD-4 EXPRESS'
_computing_data_reduction     'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material     'WinGX (Farrugia, 1999)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    C1  .9687(2)  .8209(4)  -.6581(7)  .0934(19) Uani d . 1 . . C
    H1  .9468  .8125  -.7563  .112 Uiso calc R 1 . . H
    C2  .9388(2)  .8332(4)  -.5134(9)  .0940(18) Uani d . 1 A . C
    H2  .8957  .8322  -.5133  .113 Uiso calc R 1 . . H
    C3  .96910(19)  .8471(4)  -.3669(5)  .0692(15) Uani d . 1 . . C
    C4  .9173(5)  .8819(7)  -.2460(12)  .090(3) Uani d P  .58 A 1 C
    H4A  .9328  .9384  -.1683  .108 Uiso calc PR  .58 A 1 H
    H4B  .8830  .9154  -.3062  .108 Uiso calc PR  .58 A 1 H
    C4'  .9518(5)  .8372(12)  -.1759(15)  .061(3) Uani d P  .42 A 2 C
    H4A'  .9832  .7931  -.1182  .073 Uiso calc PR  .42 A 2 H
    H4B'  .9499  .9129  -.1267  .073 Uiso calc PR  .42 A 2 H
    C5  .8552(2)  .8064(5)  -.0406(6)  .0649(12) Uani d . 1 A . C
    C6  .8196(2)  .9030(4)  -.0356(7)  .0818(15) Uani d . 1 . . C
    H6  .8257  .9608  -.1130  .098 Uiso calc R 1 . . H
    C7  .7743(2)  .9148(5)  .0850(9)  .111(2) Uani d . 1 . . C
    H7  .7501  .9806  .0883  .134 Uiso calc R 1 . . H
    C8  .7653(3)  .8303(7)  .1983(9)  .123(2) Uani d . 1 . . C
    H8  .7348  .8381  .2786  .148 Uiso calc R 1 . . H
    C9  .8015(3)  .7334(6)  .1934(7)  .0992(17) Uani d . 1 . . C
    H9  .7952  .6760  .2714  .119 Uiso calc R 1 . . H
    C10  .8471(2)  .7196(5)  .0747(6)  .0697(13) Uani d . 1 . . C
    C11  .8905(2)  .5526(4)  .2021(7)  .0989(16) Uani d . 1 . . C
    H11A  .8534  .5065  .2138  .119 Uiso calc R 1 . . H
    H11B  .8960  .5976  .3018  .119 Uiso calc R 1 . . H
    C12  .9458(2)  .4774(4)  .1736(7)  .0974(17) Uani d . 1 . . C
    H12A  .9462  .4155  .2535  .117 Uiso calc R 1 . . H
    H12B  .9440  .4444  .0637  .117 Uiso calc R 1 . . H
    O1  .89803(19)  .7865(3)  -.1631(4)  .0840(10) Uani d . 1 . . O
    O2  .88555(14)  .6266(3)  .0595(4)  .0818(10) Uani d . 1 . . O
    O3 1.0000  .5450(3)  .1905(6)  .0758(12) Uani d S 1 . . O
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    C1  .144(6)  .070(3)  .066(3)  .013(3)  -.047(4)  -.005(3)
    C2  .057(3)  .089(4)  .136(6)  .000(3)  -.002(4)  -.041(4)
    C3  .087(4)  .052(3)  .069(3)  -.017(2)  .021(3)  -.017(2)
    C4  .115(9)  .062(6)  .094(8)  .027(6)  .045(7)  .005(5)
    C4'  .052(8)  .076(8)  .056(8)  .033(7)  -.002(7)  -.007(7)
    C5  .063(3)  .077(4)  .054(3)  -.009(3)  .006(3)  -.011(3)
    C6  .080(4)  .087(4)  .078(4)  .006(3)  .001(3)  -.012(3)
    C7  .074(4)  .144(6)  .117(5)  .010(4)  .018(4)  -.042(5)
    C8  .078(5)  .187(7)  .105(5)  -.008(5)  .027(5)  -.033(6)
    C9  .074(4)  .147(5)  .077(4)  -.031(4)  .021(4)  .005(4)
    C10  .067(3)  .088(4)  .054(3)  -.011(3)  .000(3)  -.003(3)
    C11  .120(4)  .101(4)  .076(4)  -.040(3)  -.016(4)  .039(4)
    C12  .164(5)  .053(3)  .076(4)  -.033(4)  -.027(4)  .018(3)
    O1  .104(3)  .067(2)  .081(2)  -.0027(19)  .043(2)  .007(2)
    O2  .099(2)  .091(2)  .0552(19)  -.009(2)  .006(2)  .015(2)
    O3  .101(3)  .048(2)  .079(3)  .000  .000  .000(3)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are
taken
into account individually in the estimation of esds in distances,
angles
and torsion angles; correlations between esds in cell parameters are
only
used when they are defined by crystal symmetry.  An approximate
(isotropic)
treatment of cell esds is used for estimating esds involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    C1 C2 . 1.345(6) ?
    C1 C1 4_755 1.349(9) ?
    C2 C3 . 1.363(6) ?
    C3 C3 4_755 1.334(8) ?
    C3 C4 . 1.540(8) ?
    C3 C4' . 1.594(13) ?
    C4 O1 . 1.366(9) ?
    C4' O1 . 1.307(11) ?
    C5 C6 . 1.365(6) ?
    C5 O1 . 1.375(5) ?
    C5 C10 . 1.389(5) ?
    C6 C7 . 1.388(7) ?
    C7 C8 . 1.361(7) ?
    C8 C9 . 1.375(6) ?
    C9 C10 . 1.385(6) ?
    C10 O2 . 1.372(5) ?
    C11 O2 . 1.445(5) ?
    C11 C12 . 1.498(6) ?
    C12 O3 . 1.418(4) ?
    O3 C12 4_755 1.418(4) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2 C1 C1 . 4_755 118.7(3) ?
    C1 C2 C3 . . 122.6(5) ?
    C3 C3 C2 4_755 . 118.6(3) ?
    C3 C3 C4 4_755 . 136.5(5) ?
    C2 C3 C4 . . 103.7(6) ?
    C3 C3 C4' 4_755 . 103.5(4) ?
    C2 C3 C4' . . 136.2(6) ?
    C4 C3 C4' . . 39.9(4) ?
    O1 C4 C3 . . 108.6(5) ?
    O1 C4' C3 . . 108.5(8) ?
    C6 C5 O1 . . 122.7(5) ?
    C6 C5 C10 . . 120.8(5) ?
    O1 C5 C10 . . 116.5(5) ?
    C5 C6 C7 . . 120.0(5) ?
    C8 C7 C6 . . 120.1(6) ?
    C7 C8 C9 . . 119.7(6) ?
    C8 C9 C10 . . 121.3(6) ?
    O2 C10 C9 . . 125.7(6) ?
    O2 C10 C5 . . 116.2(5) ?
    C9 C10 C5 . . 118.1(5) ?
    O2 C11 C12 . . 106.7(5) ?
    O3 C12 C11 . . 108.5(3) ?
    C4' O1 C4 . . 47.2(5) ?
    C4' O1 C5 . . 125.3(6) ?
    C4 O1 C5 . . 114.9(5) ?
    C10 O2 C11 . . 116.5(4) ?
    C12 O3 C12 4_755 . 111.3(5) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    C1 C1 C2 C3 4_755 . . .  .8(7) ?
    C1 C2 C3 C3 . . . 4_755  -.8(7) ?
    C1 C2 C3 C4 . . . . 168.8(6) ?
    C1 C2 C3 C4' . . . . -163.7(8) ?
    C3 C3 C4 O1 4_755 . . . -96.6(8) ?
    C2 C3 C4 O1 . . . . 96.8(8) ?
    C4' C3 C4 O1 . . . . -53.4(8) ?
    C3 C3 C4' O1 4_755 . . . -152.0(7) ?
    C2 C3 C4' O1 . . . . 12.6(14) ?
    C4 C3 C4' O1 . . . . 57.0(7) ?
    O1 C5 C6 C7 . . . . 175.7(4) ?
    C10 C5 C6 C7 . . . .  -.5(6) ?
    C5 C6 C7 C8 . . . .  -.1(8) ?
    C6 C7 C8 C9 . . . .  .4(10) ?
    C7 C8 C9 C10 . . . .  -.2(9) ?
    C8 C9 C10 O2 . . . . 179.9(5) ?
    C8 C9 C10 C5 . . . .  -.3(7) ?
    C6 C5 C10 O2 . . . . -179.6(4) ?
    O1 C5 C10 O2 . . . . 4.0(5) ?
    C6 C5 C10 C9 . . . .  .6(6) ?
    O1 C5 C10 C9 . . . . -175.8(4) ?
    O2 C11 C12 O3 . . . . 71.7(5) ?
    C3 C4' O1 C4 . . . . -55.8(7) ?
    C3 C4' O1 C5 . . . . -148.6(5) ?
    C3 C4 O1 C4' . . . . 58.9(8) ?
    C3 C4 O1 C5 . . . . 174.9(5) ?
    C6 C5 O1 C4' . . . . 74.6(10) ?
    C10 C5 O1 C4' . . . . -109.0(9) ?
    C6 C5 O1 C4 . . . . 20.7(8) ?
    C10 C5 O1 C4 . . . . -163.0(7) ?
    C9 C10 O2 C11 . . . . -17.6(6) ?
    C5 C10 O2 C11 . . . . 162.6(3) ?
    C12 C11 O2 C10 . . . . -165.7(3) ?
    C11 C12 O3 C12 . . . 4_755 176.9(3) ?
