##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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/  #
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data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2007-11-21
_journal_date_accepted     2007-11-24
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2008
_journal_volume     64
_journal_issue      3
_journal_page_first     o585
_journal_page_last     o586
_journal_paper_category     QO
_journal_coeditor_code     AT2510
_publ_contact_author_name     'Jerry P. Jasinski'
_publ_contact_author_address
;
Department of Chemistry
Keene State College
229 Main Street
Keene, New Hampshire 03435-2001
USA
;
_publ_contact_author_email     jjasinski@keene.edu
_publ_contact_author_fax     '603 358-2987'
_publ_contact_author_phone     '603 358-2563'
_publ_section_title
;
A second polymorph of β-arteether
;
loop_
    _publ_author_name
    _publ_author_address
    'Jasinski, Jerry P.'
;
Department of Chemistry
Keene State College
229 Main Street
Keene, NH 03435-2001, USA
;
    'Butcher, Ray J.'
;
Department of Chemistry
Howard University
525 College Street NW
Washington
DC 20059, USA
;
    'Yathirajan, H. S.'
;
Department of Studies in Chemistry
University of Mysore
Manasagangotri
Mysore 570 006, India
;
    'Narayana, B.'
;
Department of Studies in Chemistry
Mangalore University
Mangalagangotri 574 199, India
;
    'Sreevidya, T. V.'
;
Department of Studies in Chemistry
Mangalore University
Mangalagangotri 574 199, India
;
data_I
_chemical_name_systematic
;
β-Arteether
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H28 O5'
_chemical_formula_sum     'C17 H28 O5'
_chemical_formula_iupac     'C17 H28 O5'
_chemical_formula_weight     312.39
_chemical_melting_point     ?
_symmetry_cell_setting     trigonal
_symmetry_space_group_name_H-M     'P 32 2 1'
_symmetry_space_group_name_Hall     'P 32 2"'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-y, x-y, z+2/3'
    '-x+y, -x, z+1/3'
    'y, x, -z'
    'x-y, -y, -z+1/3'
    '-x, -x+y, -z+2/3'
_cell_length_a     10.0253(6)
_cell_length_b     10.0253(6)
_cell_length_c     28.628(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     2491.8(3)
_cell_formula_units_Z     6
_cell_measurement_reflns_used     5075
_cell_measurement_theta_min     2.35
_cell_measurement_theta_max     29.99
_cell_measurement_temperature     103(2)
_exptl_crystal_description     'chunk'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.42
_exptl_crystal_size_mid     0.22
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.249
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1020
_exptl_absorpt_coefficient_mu     0.090
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.9630
_exptl_absorpt_correction_T_max     0.9839
_exptl_special_details
;
;
_diffrn_ambient_temperature     103(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     27842
_diffrn_reflns_av_R_equivalents     0.0340
_diffrn_reflns_av_sigmaI/netI     0.0258
_diffrn_reflns_theta_min     2.13
_diffrn_reflns_theta_max     30.75
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.968
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -39
_diffrn_reflns_limit_l_max     39
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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     4935
_reflns_number_gt     4517
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0461
_refine_ls_R_factor_gt     0.0401
_refine_ls_wR_factor_gt     0.0972
_refine_ls_wR_factor_ref     0.1005
_refine_ls_goodness_of_fit_ref     1.045
_refine_ls_restrained_S_all     1.045
_refine_ls_number_reflns     4935
_refine_ls_number_parameters     203
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0551P)²+0.4841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.005
_refine_ls_shift/su_mean     0.001
_refine_diff_density_max     0.375
_refine_diff_density_min     -0.170
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 2049 Friedel pairs'
_refine_ls_abs_structure_Flack     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2006)'
_computing_cell_refinement     'APEX2 (Bruker, 2006)'
_computing_data_reduction     'SAINT (Bruker, 2006)'
_computing_structure_solution     'SHELXS90 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _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
    O O1 0.71973(10) 0.35233(10) -0.03898(3) 0.01837(18) Uani d . 1 . .
    O O2 0.57224(11) 0.39122(11) 0.01212(3) 0.01993(19) Uani d . 1 . .
    O O3 0.47049(10) 0.15908(12) -0.05520(3) 0.0219(2) Uani d . 1 . .
    O O4 0.45576(11) 0.06611(11) -0.01350(3) 0.02042(19) Uani d . 1 . .
    O O5 0.60247(12) 0.45429(11) 0.09195(3) 0.02137(19) Uani d . 1 . .
    C C1 0.58206(14) 0.15089(14) 0.01942(4) 0.0169(2) Uani d . 1 . .
    C C2 0.50124(14) 0.12064(15) 0.06716(4) 0.0182(2) Uani d . 1 . .
    H H2A 0.4266 0.0075 0.0686 0.022 Uiso calc R 1 . .
    C C3 0.61370(16) 0.15728(16) 0.10811(4) 0.0222(3) Uani d . 1 . .
    H H3A 0.6848 0.2699 0.1097 0.027 Uiso calc R 1 . .
    H H3B 0.5550 0.1246 0.1377 0.027 Uiso calc R 1 . .
    C C4 0.70709(16) 0.07586(16) 0.10279(4) 0.0232(3) Uani d . 1 . .
    H H4A 0.7788 0.1028 0.1295 0.028 Uiso calc R 1 . .
    H H4B 0.6367 -0.0370 0.1031 0.028 Uiso calc R 1 . .
    C C5 0.79822(16) 0.12223(15) 0.05735(4) 0.0213(2) Uani d . 1 . .
    H H5A 0.8658 0.2368 0.0574 0.026 Uiso calc R 1 . .
    C C6 0.68604(15) 0.07809(14) 0.01577(4) 0.0185(2) Uani d . 1 . .
    H H6A 0.6163 -0.0360 0.0174 0.022 Uiso calc R 1 . .
    C C7 0.77196(15) 0.11190(16) -0.03110(4) 0.0221(3) Uani d . 1 . .
    H H7A 0.8677 0.2129 -0.0287 0.027 Uiso calc R 1 . .
    H H7B 0.8024 0.0330 -0.0361 0.027 Uiso calc R 1 . .
    C C8 0.68289(16) 0.11487(16) -0.07417(4) 0.0235(3) Uani d . 1 . .
    H H8A 0.5935 0.0104 -0.0791 0.028 Uiso calc R 1 . .
    H H8B 0.7505 0.1408 -0.1019 0.028 Uiso calc R 1 . .
    C C9 0.62470(15) 0.23007(15) -0.07075(4) 0.0204(2) Uani d . 1 . .
    C C10 0.66650(14) 0.32307(14) 0.00757(4) 0.0162(2) Uani d . 1 . .
    H H10A 0.7569 0.3776 0.0290 0.019 Uiso calc R 1 . .
    C C11 0.49721(16) 0.37047(16) 0.05576(4) 0.0204(3) Uani d . 1 . .
    H H11A 0.4239 0.4102 0.0527 0.024 Uiso calc R 1 . .
    C C12 0.40444(15) 0.20099(16) 0.06911(4) 0.0204(2) Uani d . 1 . .
    H H12A 0.3232 0.1506 0.0446 0.024 Uiso calc R 1 . .
    C C13 0.90173(19) 0.05086(19) 0.05316(6) 0.0329(3) Uani d . 1 . .
    H H13A 0.9584 0.0664 0.0824 0.049 Uiso calc R 1 . .
    H H13B 0.9748 0.1002 0.0275 0.049 Uiso calc R 1 . .
    H H13C 0.8382 -0.0597 0.0469 0.049 Uiso calc R 1 . .
    C C14 0.62461(17) 0.30416(18) -0.11675(4) 0.0270(3) Uani d . 1 . .
    H H14A 0.5651 0.3570 -0.1135 0.040 Uiso calc R 1 . .
    H H14B 0.5779 0.2247 -0.1409 0.040 Uiso calc R 1 . .
    H H14C 0.7308 0.3788 -0.1256 0.040 Uiso calc R 1 . .
    C C15 0.68313(17) 0.61729(15) 0.08415(5) 0.0241(3) Uani d . 1 . .
    H H15A 0.6102 0.6513 0.0743 0.029 Uiso calc R 1 . .
    H H15B 0.7612 0.6446 0.0593 0.029 Uiso calc R 1 . .
    C C16 0.7603(2) 0.69468(18) 0.12949(5) 0.0367(4) Uani d . 1 . .
    H H16A 0.8216 0.8063 0.1247 0.055 Uiso calc R 1 . .
    H H16B 0.8277 0.6557 0.1398 0.055 Uiso calc R 1 . .
    H H16C 0.6817 0.6722 0.1533 0.055 Uiso calc R 1 . .
    C C17 0.31881(17) 0.17746(18) 0.11531(5) 0.0279(3) Uani d . 1 . .
    H H17A 0.2512 0.2216 0.1130 0.042 Uiso calc R 1 . .
    H H17B 0.3935 0.2286 0.1405 0.042 Uiso calc R 1 . .
    H H17C 0.2569 0.0670 0.1220 0.042 Uiso calc R 1 . .
_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
    O1 C10 . 1.4105(14) ?
    O1 C9 . 1.4386(15) ?
    O2 C11 . 1.4192(15) ?
    O2 C10 . 1.4221(15) ?
    O3 C9 . 1.4122(16) ?
    O3 O4 . 1.4759(13) ?
    O4 C1 . 1.4619(14) ?
    O5 C11 . 1.4163(15) ?
    O5 C15 . 1.4327(16) ?
    C1 C10 . 1.5330(16) ?
    C1 C2 . 1.5399(16) ?
    C1 C6 . 1.5462(18) ?
    C2 C3 . 1.5382(17) ?
    C2 C12 . 1.5412(19) ?
    C2 H2A . 1.000 ?
    C3 C4 . 1.526(2) ?
    C3 H3A . 0.990 ?
    C3 H3B . 0.990 ?
    C4 C5 . 1.5225(18) ?
    C4 H4A . 0.990 ?
    C4 H4B . 0.990 ?
    C5 C13 . 1.532(2) ?
    C5 C6 . 1.5427(18) ?
    C5 H5A . 1.000 ?
    C6 C7 . 1.5380(17) ?
    C6 H6A . 1.000 ?
    C7 C8 . 1.5315(19) ?
    C7 H7A . 0.990 ?
    C7 H7B . 0.990 ?
    C8 C9 . 1.536(2) ?
    C8 H8A . 0.990 ?
    C8 H8B . 0.990 ?
    C9 C14 . 1.5122(17) ?
    C10 H10A . 1.000 ?
    C11 C12 . 1.5224(18) ?
    C11 H11A . 1.000 ?
    C12 C17 . 1.5295(17) ?
    C12 H12A . 1.000 ?
    C13 H13A . 0.980 ?
    C13 H13B . 0.980 ?
    C13 H13C . 0.980 ?
    C14 H14A . 0.980 ?
    C14 H14B . 0.980 ?
    C14 H14C . 0.980 ?
    C15 C16 . 1.512(2) ?
    C15 H15A . 0.990 ?
    C15 H15B . 0.990 ?
    C16 H16A . 0.980 ?
    C16 H16B . 0.980 ?
    C16 H16C . 0.980 ?
    C17 H17A . 0.980 ?
    C17 H17B . 0.980 ?
    C17 H17C . 0.980 ?
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
    C10 O1 C9 . . 113.55(9) ?
    C11 O2 C10 . . 116.17(9) ?
    C9 O3 O4 . . 108.17(9) ?
    C1 O4 O3 . . 111.72(8) ?
    C11 O5 C15 . . 113.02(10) ?
    O4 C1 C10 . . 110.01(10) ?
    O4 C1 C2 . . 103.89(9) ?
    C10 C1 C2 . . 110.98(10) ?
    O4 C1 C6 . . 105.93(9) ?
    C10 C1 C6 . . 113.17(10) ?
    C2 C1 C6 . . 112.30(10) ?
    C3 C2 C1 . . 112.25(10) ?
    C3 C2 C12 . . 115.18(10) ?
    C1 C2 C12 . . 109.64(10) ?
    C3 C2 H2A . . 106.4 ?
    C1 C2 H2A . . 106.4 ?
    C12 C2 H2A . . 106.4 ?
    C4 C3 C2 . . 111.63(11) ?
    C4 C3 H3A . . 109.3 ?
    C2 C3 H3A . . 109.3 ?
    C4 C3 H3B . . 109.3 ?
    C2 C3 H3B . . 109.3 ?
    H3A C3 H3B . . 108.0 ?
    C5 C4 C3 . . 110.91(11) ?
    C5 C4 H4A . . 109.5 ?
    C3 C4 H4A . . 109.5 ?
    C5 C4 H4B . . 109.5 ?
    C3 C4 H4B . . 109.5 ?
    H4A C4 H4B . . 108.0 ?
    C4 C5 C13 . . 111.57(11) ?
    C4 C5 C6 . . 109.36(11) ?
    C13 C5 C6 . . 111.87(12) ?
    C4 C5 H5A . . 108.0 ?
    C13 C5 H5A . . 108.0 ?
    C6 C5 H5A . . 108.0 ?
    C7 C6 C5 . . 111.24(11) ?
    C7 C6 C1 . . 112.97(10) ?
    C5 C6 C1 . . 112.30(10) ?
    C7 C6 H6A . . 106.6 ?
    C5 C6 H6A . . 106.6 ?
    C1 C6 H6A . . 106.6 ?
    C8 C7 C6 . . 116.04(11) ?
    C8 C7 H7A . . 108.3 ?
    C6 C7 H7A . . 108.3 ?
    C8 C7 H7B . . 108.3 ?
    C6 C7 H7B . . 108.3 ?
    H7A C7 H7B . . 107.4 ?
    C7 C8 C9 . . 114.06(11) ?
    C7 C8 H8A . . 108.7 ?
    C9 C8 H8A . . 108.7 ?
    C7 C8 H8B . . 108.7 ?
    C9 C8 H8B . . 108.7 ?
    H8A C8 H8B . . 107.6 ?
    O3 C9 O1 . . 108.78(10) ?
    O3 C9 C14 . . 104.63(11) ?
    O1 C9 C14 . . 107.15(11) ?
    O3 C9 C8 . . 111.90(11) ?
    O1 C9 C8 . . 110.02(10) ?
    C14 C9 C8 . . 114.05(11) ?
    O1 C10 O2 . . 105.06(9) ?
    O1 C10 C1 . . 112.44(9) ?
    O2 C10 C1 . . 113.28(10) ?
    O1 C10 H10A . . 108.6 ?
    O2 C10 H10A . . 108.6 ?
    C1 C10 H10A . . 108.6 ?
    O5 C11 O2 . . 111.96(11) ?
    O5 C11 C12 . . 109.68(10) ?
    O2 C11 C12 . . 111.59(11) ?
    O5 C11 H11A . . 107.8 ?
    O2 C11 H11A . . 107.8 ?
    C12 C11 H11A . . 107.8 ?
    C11 C12 C17 . . 111.82(12) ?
    C11 C12 C2 . . 112.41(10) ?
    C17 C12 C2 . . 113.72(11) ?
    C11 C12 H12A . . 106.1 ?
    C17 C12 H12A . . 106.1 ?
    C2 C12 H12A . . 106.1 ?
    C5 C13 H13A . . 109.5 ?
    C5 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    C5 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
    C9 C14 H14A . . 109.5 ?
    C9 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C9 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    O5 C15 C16 . . 107.69(11) ?
    O5 C15 H15A . . 110.2 ?
    C16 C15 H15A . . 110.2 ?
    O5 C15 H15B . . 110.2 ?
    C16 C15 H15B . . 110.2 ?
    H15A C15 H15B . . 108.5 ?
    C15 C16 H16A . . 109.5 ?
    C15 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    C15 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    C12 C17 H17A . . 109.5 ?
    C12 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    C12 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 109.5 ?
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
    C9 O3 O4 C1 . . . . 45.64(12) ?
    O3 O4 C1 C10 . . . . 15.48(13) ?
    O3 O4 C1 C2 . . . . 134.33(10) ?
    O3 O4 C1 C6 . . . . -107.17(10) ?
    O4 C1 C2 C3 . . . . 162.62(10) ?
    C10 C1 C2 C3 . . . . -79.19(13) ?
    C6 C1 C2 C3 . . . . 48.60(14) ?
    O4 C1 C2 C12 . . . . -68.02(12) ?
    C10 C1 C2 C12 . . . . 50.16(12) ?
    C6 C1 C2 C12 . . . . 177.96(10) ?
    C1 C2 C3 C4 . . . . -52.31(14) ?
    C12 C2 C3 C4 . . . . -178.73(10) ?
    C2 C3 C4 C5 . . . . 58.53(14) ?
    C3 C4 C5 C13 . . . . 175.80(11) ?
    C3 C4 C5 C6 . . . . -59.90(14) ?
    C4 C5 C6 C7 . . . . -175.83(11) ?
    C13 C5 C6 C7 . . . . -51.70(14) ?
    C4 C5 C6 C1 . . . . 56.44(13) ?
    C13 C5 C6 C1 . . . . -179.43(10) ?
    O4 C1 C6 C7 . . . . 69.20(12) ?
    C10 C1 C6 C7 . . . . -51.41(13) ?
    C2 C1 C6 C7 . . . . -178.04(10) ?
    O4 C1 C6 C5 . . . . -163.99(9) ?
    C10 C1 C6 C5 . . . . 75.39(12) ?
    C2 C1 C6 C5 . . . . -51.23(13) ?
    C5 C6 C7 C8 . . . . -164.04(11) ?
    C1 C6 C7 C8 . . . . -36.68(15) ?
    C6 C7 C8 C9 . . . . 56.69(15) ?
    O4 O3 C9 O1 . . . . -73.25(12) ?
    O4 O3 C9 C14 . . . . 172.50(10) ?
    O4 O3 C9 C8 . . . . 48.52(12) ?
    C10 O1 C9 O3 . . . . 31.99(14) ?
    C10 O1 C9 C14 . . . . 144.59(11) ?
    C10 O1 C9 C8 . . . . -90.91(12) ?
    C7 C8 C9 O3 . . . . -95.86(13) ?
    C7 C8 C9 O1 . . . . 25.20(14) ?
    C7 C8 C9 C14 . . . . 145.62(12) ?
    C9 O1 C10 O2 . . . . -93.06(11) ?
    C9 O1 C10 C1 . . . . 30.57(14) ?
    C11 O2 C10 O1 . . . . 176.80(9) ?
    C11 O2 C10 C1 . . . . 53.70(13) ?
    O4 C1 C10 O1 . . . . -55.59(13) ?
    C2 C1 C10 O1 . . . . -170.00(10) ?
    C6 C1 C10 O1 . . . . 62.68(12) ?
    O4 C1 C10 O2 . . . . 63.33(12) ?
    C2 C1 C10 O2 . . . . -51.08(12) ?
    C6 C1 C10 O2 . . . . -178.40(9) ?
    C15 O5 C11 O2 . . . . 61.59(14) ?
    C15 O5 C11 C12 . . . . -173.97(11) ?
    C10 O2 C11 O5 . . . . 69.63(13) ?
    C10 O2 C11 C12 . . . . -53.74(14) ?
    O5 C11 C12 C17 . . . . 57.32(15) ?
    O2 C11 C12 C17 . . . . -178.03(11) ?
    O5 C11 C12 C2 . . . . -72.01(13) ?
    O2 C11 C12 C2 . . . . 52.64(14) ?
    C3 C2 C12 C11 . . . . 75.94(13) ?
    C1 C2 C12 C11 . . . . -51.80(13) ?
    C3 C2 C12 C17 . . . . -52.41(15) ?
    C1 C2 C12 C17 . . . . 179.85(10) ?
    C11 O5 C15 C16 . . . . 166.33(13) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C5 H5A O4 4_655 1.00 2.45 3.3150(15) 144
    C7 H7A O4 4_655 0.99 2.55 3.4704(16) 155
