##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# 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_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2012-04-20
_journal_date_accepted     2012-04-25
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      6
_journal_page_first     o1628
_journal_page_last     o1628
_journal_paper_category     QO
_journal_paper_doi     10.1107/S160053681201848X
_journal_coeditor_code     IS5123
_publ_contact_author_name     'Prof. Fun, Hoong-Kun'
_publ_contact_author_address
;
      X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      MALAYSIA
;
_publ_contact_author_email     'hkfun@usm.my'
_publ_contact_author_fax     '604 6579150'
_publ_contact_author_phone     '604 6533652'
_publ_section_title
;
1-(4-Methoxyphenyl)ethane-1,2-diyl 1,1'-biphenyl-2,2'-dicarboxylate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Hoong-Kun Fun'
;
      Thomson Reuters ResearcherID: A-3561-2009.
;
;     X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
    'Ching Kheng Quah'
;
      Thomson Reuters ResearcherID: A-5525-2009
;
;
      X-ray Crystallography Unit
      School of Physics
      Universiti Sains Malaysia
      11800 USM, Penang
      Malaysia
;
    'Dongdong Wu' ?
;
     School of Chemistry and Chemical Engineering
     Nanjing University
     Nanjing 210093
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
1-(4-Methoxyphenyl)ethane-1,2-diyl 1,1'-biphenyl-2,2'-dicarboxylate
;
_chemical_name_common
;
7-(4-Methoxyphenyl)-7,8-dihydrodibenzo[f,h][1,4]dioxecine-5,10-dione
;
_chemical_formula_moiety     'C23 H18 O5'
_chemical_formula_sum     'C23 H18 O5'
_chemical_formula_iupac     'C23 H18 O5'
_chemical_formula_weight     374.37
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     14.0049(5)
_cell_length_b     10.8637(4)
_cell_length_c     12.7190(5)
_cell_angle_alpha     90.00
_cell_angle_beta     110.1500(10)
_cell_angle_gamma     90.00
_cell_volume     1816.69(12)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9888
_cell_measurement_theta_min     3.26
_cell_measurement_theta_max     35.12
_cell_measurement_temperature     100
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.495
_exptl_crystal_size_mid     0.368
_exptl_crystal_size_min     0.33
_exptl_crystal_density_diffrn     1.369
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     784
_exptl_absorpt_coefficient_mu     0.096
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2009)'
_exptl_absorpt_correction_T_min     0.9538
_exptl_absorpt_correction_T_max     0.9689
_exptl_special_details
;
The crystal was placed in the cold stream of an Oxford Cryosystems
Cobra open-flow nitrogen cryostat (Cosier & Glazer, 1986) operating
at 100.0 (1) K.
;
_diffrn_ambient_temperature     100
_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 SMART APEXII DUO CCD area-detector
;
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     30595
_diffrn_reflns_av_R_equivalents     0.0252
_diffrn_reflns_av_sigmaI/netI     0.0247
_diffrn_reflns_theta_min     1.55
_diffrn_reflns_theta_max     35.14
_diffrn_reflns_theta_full     35.14
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -22
_diffrn_reflns_limit_h_max     22
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     16
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     20
_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     8040
_reflns_number_gt     6872
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0479
_refine_ls_R_factor_gt     0.0406
_refine_ls_wR_factor_gt     0.1159
_refine_ls_wR_factor_ref     0.1220
_refine_ls_goodness_of_fit_ref     1.031
_refine_ls_restrained_S_all     1.031
_refine_ls_number_reflns     8040
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0706P)²+0.3453P] 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     0.001
_refine_ls_shift/su_mean     0.001
_refine_diff_density_max     0.517
_refine_diff_density_min     -0.234
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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, 2009)'
_computing_cell_refinement     'SAINT (Bruker, 2009)'
_computing_data_reduction     'SAINT (Bruker, 2009)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
                             'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    O O1 0.38784(4) 0.55150(5) 0.14424(4) 0.01591(10) Uani d . 1 1 . .
    O O2 0.35057(4) 0.34260(5) 0.01861(5) 0.01878(11) Uani d . 1 1 . .
    O O3 0.35878(4) 0.61128(5) -0.03585(5) 0.01878(11) Uani d . 1 1 . .
    O O4 0.23791(5) 0.35189(5) 0.11150(5) 0.02007(11) Uani d . 1 1 . .
    O O5 0.77642(5) 0.51575(6) 0.57884(5) 0.02188(12) Uani d . 1 1 . .
    C C1 0.33248(5) 0.60283(6) 0.04471(6) 0.01410(11) Uani d . 1 1 . .
    C C2 0.23425(5) 0.64784(6) 0.05242(6) 0.01326(11) Uani d . 1 1 . .
    C C3 0.24048(5) 0.74160(6) 0.12951(6) 0.01596(12) Uani d . 1 1 . .
    H H3A 0.3038 0.7721 0.1731 0.019 Uiso calc R 1 1 . .
    C C4 0.15308(6) 0.78980(7) 0.14184(7) 0.01838(13) Uani d . 1 1 . .
    H H4A 0.1576 0.8539 0.1918 0.022 Uiso calc R 1 1 . .
    C C5 0.05903(6) 0.74156(7) 0.07911(7) 0.01791(13) Uani d . 1 1 . .
    H H5A 0.0002 0.7724 0.0877 0.021 Uiso calc R 1 1 . .
    C C6 0.05267(5) 0.64697(6) 0.00326(6) 0.01502(12) Uani d . 1 1 . .
    H H6A -0.0108 0.6148 -0.0377 0.018 Uiso calc R 1 1 . .
    C C7 0.13932(5) 0.59887(6) -0.01318(6) 0.01314(11) Uani d . 1 1 . .
    C C8 0.12481(5) 0.50195(6) -0.10053(6) 0.01377(11) Uani d . 1 1 . .
    C C9 0.04937(5) 0.52047(7) -0.20515(6) 0.01666(12) Uani d . 1 1 . .
    H H9A 0.0091 0.5907 -0.2169 0.020 Uiso calc R 1 1 . .
    C C10 0.03313(6) 0.43626(7) -0.29216(6) 0.01981(13) Uani d . 1 1 . .
    H H10A -0.0186 0.4495 -0.3604 0.024 Uiso calc R 1 1 . .
    C C11 0.09433(6) 0.33242(7) -0.27690(7) 0.02003(13) Uani d . 1 1 . .
    H H11A 0.0852 0.2775 -0.3356 0.024 Uiso calc R 1 1 . .
    C C12 0.16915(6) 0.31098(7) -0.17363(7) 0.01812(13) Uani d . 1 1 . .
    H H12A 0.2103 0.2416 -0.1633 0.022 Uiso calc R 1 1 . .
    C C13 0.18276(5) 0.39331(6) -0.08526(6) 0.01456(11) Uani d . 1 1 . .
    C C14 0.25758(6) 0.36052(6) 0.02653(6) 0.01598(12) Uani d . 1 1 . .
    C C15 0.43566(6) 0.34300(7) 0.12253(7) 0.02087(14) Uani d . 1 1 . .
    H H15A 0.4893 0.2904 0.1161 0.025 Uiso calc R 1 1 . .
    H H15B 0.4146 0.3116 0.1825 0.025 Uiso calc R 1 1 . .
    C C16 0.47489(5) 0.47470(7) 0.14896(6) 0.01735(12) Uani d . 1 1 . .
    H H16A 0.5039 0.5029 0.0932 0.021 Uiso calc R 1 1 . .
    C C17 0.55272(5) 0.48569(7) 0.26440(6) 0.01667(12) Uani d . 1 1 . .
    C C18 0.53402(6) 0.43948(8) 0.35776(7) 0.02047(14) Uani d . 1 1 . .
    H H18A 0.4718 0.4023 0.3484 0.025 Uiso calc R 1 1 . .
    C C19 0.60657(6) 0.44787(8) 0.46475(6) 0.01999(13) Uani d . 1 1 . .
    H H19A 0.5933 0.4160 0.5262 0.024 Uiso calc R 1 1 . .
    C C20 0.69930(5) 0.50455(7) 0.47858(6) 0.01664(12) Uani d . 1 1 . .
    C C21 0.71830(6) 0.55306(6) 0.38612(6) 0.01783(13) Uani d . 1 1 . .
    H H21A 0.7798 0.5922 0.3957 0.021 Uiso calc R 1 1 . .
    C C22 0.64573(6) 0.54311(6) 0.28016(6) 0.01736(12) Uani d . 1 1 . .
    H H22A 0.6591 0.5750 0.2188 0.021 Uiso calc R 1 1 . .
    C C23 0.76498(7) 0.45148(10) 0.67193(7) 0.02796(18) Uani d . 1 1 . .
    H H23A 0.8262 0.4595 0.7357 0.042 Uiso calc R 1 1 . .
    H H23B 0.7521 0.3660 0.6533 0.042 Uiso calc R 1 1 . .
    H H23C 0.7089 0.4858 0.6892 0.042 Uiso calc R 1 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 C1 . 1.3558(9) ?
    O1 C16 . 1.4613(9) ?
    O2 C14 . 1.3543(9) ?
    O2 C15 . 1.4429(9) ?
    O3 C1 . 1.2058(9) ?
    O4 C14 . 1.2073(9) ?
    O5 C20 . 1.3633(9) ?
    O5 C23 . 1.4303(11) ?
    C1 C2 . 1.4948(9) ?
    C2 C3 . 1.3955(10) ?
    C2 C7 . 1.4080(9) ?
    C3 C4 . 1.3891(10) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.3864(11) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.3913(10) ?
    C5 H5A . 0.9300 ?
    C6 C7 . 1.4016(9) ?
    C6 H6A . 0.9300 ?
    C7 C8 . 1.4928(10) ?
    C8 C9 . 1.3995(10) ?
    C8 C13 . 1.4074(10) ?
    C9 C10 . 1.3929(11) ?
    C9 H9A . 0.9300 ?
    C10 C11 . 1.3893(12) ?
    C10 H10A . 0.9300 ?
    C11 C12 . 1.3890(11) ?
    C11 H11A . 0.9300 ?
    C12 C13 . 1.3971(10) ?
    C12 H12A . 0.9300 ?
    C13 C14 . 1.4901(10) ?
    C15 C16 . 1.5281(11) ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 C17 . 1.5019(10) ?
    C16 H16A . 0.9800 ?
    C17 C18 . 1.3946(11) ?
    C17 C22 . 1.3950(10) ?
    C18 C19 . 1.3928(11) ?
    C18 H18A . 0.9300 ?
    C19 C20 . 1.3925(11) ?
    C19 H19A . 0.9300 ?
    C20 C21 . 1.3954(11) ?
    C21 C22 . 1.3846(10) ?
    C21 H21A . 0.9300 ?
    C22 H22A . 0.9300 ?
    C23 H23A . 0.9600 ?
    C23 H23B . 0.9600 ?
    C23 H23C . 0.9600 ?
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
    C1 O1 C16 . . 118.28(6) ?
    C14 O2 C15 . . 116.31(6) ?
    C20 O5 C23 . . 116.88(6) ?
    O3 C1 O1 . . 125.52(6) ?
    O3 C1 C2 . . 126.03(6) ?
    O1 C1 C2 . . 108.45(6) ?
    C3 C2 C7 . . 120.66(6) ?
    C3 C2 C1 . . 116.65(6) ?
    C7 C2 C1 . . 122.68(6) ?
    C4 C3 C2 . . 120.67(7) ?
    C4 C3 H3A . . 119.7 ?
    C2 C3 H3A . . 119.7 ?
    C5 C4 C3 . . 119.48(7) ?
    C5 C4 H4A . . 120.3 ?
    C3 C4 H4A . . 120.3 ?
    C4 C5 C6 . . 119.97(7) ?
    C4 C5 H5A . . 120.0 ?
    C6 C5 H5A . . 120.0 ?
    C5 C6 C7 . . 121.80(7) ?
    C5 C6 H6A . . 119.1 ?
    C7 C6 H6A . . 119.1 ?
    C6 C7 C2 . . 117.39(6) ?
    C6 C7 C8 . . 118.10(6) ?
    C2 C7 C8 . . 124.49(6) ?
    C9 C8 C13 . . 117.54(6) ?
    C9 C8 C7 . . 118.09(6) ?
    C13 C8 C7 . . 124.37(6) ?
    C10 C9 C8 . . 121.61(7) ?
    C10 C9 H9A . . 119.2 ?
    C8 C9 H9A . . 119.2 ?
    C11 C10 C9 . . 119.89(7) ?
    C11 C10 H10A . . 120.1 ?
    C9 C10 H10A . . 120.1 ?
    C12 C11 C10 . . 119.76(7) ?
    C12 C11 H11A . . 120.1 ?
    C10 C11 H11A . . 120.1 ?
    C11 C12 C13 . . 120.18(7) ?
    C11 C12 H12A . . 119.9 ?
    C13 C12 H12A . . 119.9 ?
    C12 C13 C8 . . 120.90(6) ?
    C12 C13 C14 . . 118.09(6) ?
    C8 C13 C14 . . 120.98(6) ?
    O4 C14 O2 . . 125.25(7) ?
    O4 C14 C13 . . 124.78(7) ?
    O2 C14 C13 . . 109.97(6) ?
    O2 C15 C16 . . 108.98(6) ?
    O2 C15 H15A . . 109.9 ?
    C16 C15 H15A . . 109.9 ?
    O2 C15 H15B . . 109.9 ?
    C16 C15 H15B . . 109.9 ?
    H15A C15 H15B . . 108.3 ?
    O1 C16 C17 . . 108.00(6) ?
    O1 C16 C15 . . 107.09(6) ?
    C17 C16 C15 . . 111.98(6) ?
    O1 C16 H16A . . 109.9 ?
    C17 C16 H16A . . 109.9 ?
    C15 C16 H16A . . 109.9 ?
    C18 C17 C22 . . 118.59(7) ?
    C18 C17 C16 . . 121.19(7) ?
    C22 C17 C16 . . 120.22(7) ?
    C19 C18 C17 . . 121.36(7) ?
    C19 C18 H18A . . 119.3 ?
    C17 C18 H18A . . 119.3 ?
    C20 C19 C18 . . 119.15(7) ?
    C20 C19 H19A . . 120.4 ?
    C18 C19 H19A . . 120.4 ?
    O5 C20 C19 . . 124.16(7) ?
    O5 C20 C21 . . 115.78(7) ?
    C19 C20 C21 . . 120.06(7) ?
    C22 C21 C20 . . 120.11(7) ?
    C22 C21 H21A . . 119.9 ?
    C20 C21 H21A . . 119.9 ?
    C21 C22 C17 . . 120.71(7) ?
    C21 C22 H22A . . 119.6 ?
    C17 C22 H22A . . 119.6 ?
    O5 C23 H23A . . 109.5 ?
    O5 C23 H23B . . 109.5 ?
    H23A C23 H23B . . 109.5 ?
    O5 C23 H23C . . 109.5 ?
    H23A C23 H23C . . 109.5 ?
    H23B C23 H23C . . 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
    C16 O1 C1 O3 . . . . -15.26(10) ?
    C16 O1 C1 C2 . . . . 165.24(6) ?
    O3 C1 C2 C3 . . . . -115.76(8) ?
    O1 C1 C2 C3 . . . . 63.74(8) ?
    O3 C1 C2 C7 . . . . 64.78(10) ?
    O1 C1 C2 C7 . . . . -115.72(7) ?
    C7 C2 C3 C4 . . . . -1.00(10) ?
    C1 C2 C3 C4 . . . . 179.52(6) ?
    C2 C3 C4 C5 . . . . 1.90(11) ?
    C3 C4 C5 C6 . . . . -1.03(11) ?
    C4 C5 C6 C7 . . . . -0.75(11) ?
    C5 C6 C7 C2 . . . . 1.62(10) ?
    C5 C6 C7 C8 . . . . -176.89(6) ?
    C3 C2 C7 C6 . . . . -0.74(10) ?
    C1 C2 C7 C6 . . . . 178.70(6) ?
    C3 C2 C7 C8 . . . . 177.67(6) ?
    C1 C2 C7 C8 . . . . -2.89(10) ?
    C6 C7 C8 C9 . . . . 45.82(9) ?
    C2 C7 C8 C9 . . . . -132.57(7) ?
    C6 C7 C8 C13 . . . . -134.90(7) ?
    C2 C7 C8 C13 . . . . 46.71(10) ?
    C13 C8 C9 C10 . . . . -1.31(10) ?
    C7 C8 C9 C10 . . . . 178.02(6) ?
    C8 C9 C10 C11 . . . . -1.62(11) ?
    C9 C10 C11 C12 . . . . 2.22(11) ?
    C10 C11 C12 C13 . . . . 0.14(11) ?
    C11 C12 C13 C8 . . . . -3.16(11) ?
    C11 C12 C13 C14 . . . . 174.61(7) ?
    C9 C8 C13 C12 . . . . 3.69(10) ?
    C7 C8 C13 C12 . . . . -175.60(6) ?
    C9 C8 C13 C14 . . . . -174.01(6) ?
    C7 C8 C13 C14 . . . . 6.70(10) ?
    C15 O2 C14 O4 . . . . -15.77(10) ?
    C15 O2 C14 C13 . . . . 163.90(6) ?
    C12 C13 C14 O4 . . . . -122.73(8) ?
    C8 C13 C14 O4 . . . . 55.03(10) ?
    C12 C13 C14 O2 . . . . 57.60(8) ?
    C8 C13 C14 O2 . . . . -124.64(7) ?
    C14 O2 C15 C16 . . . . -89.13(8) ?
    C1 O1 C16 C17 . . . . 149.64(6) ?
    C1 O1 C16 C15 . . . . -89.59(7) ?
    O2 C15 C16 O1 . . . . 52.88(8) ?
    O2 C15 C16 C17 . . . . 171.09(6) ?
    O1 C16 C17 C18 . . . . 66.97(9) ?
    C15 C16 C17 C18 . . . . -50.70(9) ?
    O1 C16 C17 C22 . . . . -112.89(7) ?
    C15 C16 C17 C22 . . . . 129.45(7) ?
    C22 C17 C18 C19 . . . . -1.10(12) ?
    C16 C17 C18 C19 . . . . 179.04(7) ?
    C17 C18 C19 C20 . . . . 0.54(12) ?
    C23 O5 C20 C19 . . . . 8.11(11) ?
    C23 O5 C20 C21 . . . . -171.16(7) ?
    C18 C19 C20 O5 . . . . -178.66(7) ?
    C18 C19 C20 C21 . . . . 0.58(12) ?
    O5 C20 C21 C22 . . . . 178.19(7) ?
    C19 C20 C21 C22 . . . . -1.11(11) ?
    C20 C21 C22 C17 . . . . 0.54(11) ?
    C18 C17 C22 C21 . . . . 0.55(11) ?
    C16 C17 C22 C21 . . . . -179.59(6) ?
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
    _geom_hbond_publ_flag
    C16 H16A O3 3_665 0.98 2.60 3.2676(10) 126 yes
