##############################################################################
###                                                                        ###
###        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 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_journal_date_recd_electronic     2010-09-25
_journal_date_accepted     2010-10-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue     11
_journal_page_first     m1440
_journal_page_last     m1440
_journal_paper_category     QM
_journal_coeditor_code     WM2410
_publ_contact_author_name     'Li-Hua Gan'
_publ_contact_author_address
;
  Chemistry Department,
  Tongji University,
  Shanghai 200092,
  People's Republic of China
;
_publ_contact_author_email     'ganlh@tongji.edu.cn'
_publ_contact_author_fax     '86-21-65982287'
_publ_contact_author_phone     '86-21-65982653'
_publ_section_title
;\
catena-Poly[[(1,10-phenanthroline-κ²N,N')cadmium(II)]-\
μ-oxalato-κ⁴O¹,O²:O^1'^,O^2'^]
;
loop_
    _publ_author_name
    _publ_author_address
    'Yao-Kang Lv'
;
  Chemistry Department,
  Tongji University,
  Shanghai 200092,
  People's Republic of China
;
    'Li-Hua Gan'
;
  Chemistry Department,
  Tongji University,
  Shanghai 200092,
  People's Republic of China
;
    'Yong-Jie Cao'
;
  Chemistry Department,
  Tongji University,
  Shanghai 200092,
  People's Republic of China
;
    'Biao-Feng Gao'
;
  Chemistry Department,
  Tongji University,
  Shanghai 200092,
  People's Republic of China
;
    'Liu-Hua Chen'
;
  Chemistry Department,
  Tongji University,
  Shanghai 200092,
  People's Republic of China
;
_publ_section_synopsis     .
_cell_special_details     ?
_refine_ls_number_constraints     ?
data_I
_chemical_name_systematic
;
catena-Poly[[(1,10-phenanthroline-κ²N,N')cadmium(II)]-
μ-oxalato-κ⁴O¹,O²:O^1'^,O^2'^]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C14 H8 Cd N2 O4'
_chemical_formula_sum     'C14 H8 Cd N2 O4'
_chemical_formula_iupac     '[Cd (C2 O4) (C12 H8 N2)]'
_chemical_formula_weight     380.62
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P n a 21'
_symmetry_space_group_name_Hall     'P 2c -2n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    '-x+1/2, y+1/2, z+1/2'
    'x+1/2, -y+1/2, z'
_cell_length_a     9.7199(2)
_cell_length_b     10.3338(2)
_cell_length_c     13.1638(2)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1322.22(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2979
_cell_measurement_theta_min     2.51
_cell_measurement_theta_max     27.43
_cell_measurement_temperature     296(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.29
_exptl_crystal_size_mid     0.14
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.912
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     744
_exptl_absorpt_coefficient_mu     1.668
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.76
_exptl_absorpt_correction_T_max     0.85
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(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 area-detector'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11056
_diffrn_reflns_av_R_equivalents     0.0339
_diffrn_reflns_av_sigmaI/netI     0.0292
_diffrn_reflns_theta_min     2.51
_diffrn_reflns_theta_max     27.43
_diffrn_reflns_theta_full     27.43
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_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 >
σ(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     2892
_reflns_number_gt     2386
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0378
_refine_ls_R_factor_gt     0.0272
_refine_ls_wR_factor_gt     0.0612
_refine_ls_wR_factor_ref     0.0659
_refine_ls_goodness_of_fit_ref     1.000
_refine_ls_restrained_S_all     1.000
_refine_ls_number_reflns     2892
_refine_ls_number_parameters     191
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0359P)²+0.0000P] 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     0.000
_refine_diff_density_max     0.372
_refine_diff_density_min     -0.266
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 1310 Friedel pairs'
_refine_ls_abs_structure_Flack     0.33(4)
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'
    'Cd' 'Cd' -0.8075 1.2024
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         '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     'SAINT (Bruker, 2006)'
_computing_data_reduction     'SAINT (Bruker, 2006)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg & Putz, 2004)'
_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
    Cd Cd1 0.38159(2) -0.09300(2) 0.33607(7) 0.04611(10) Uani d . 1 . .
    O O1 0.5669(3) -0.1452(3) 0.2410(2) 0.0499(7) Uani d . 1 . .
    O O2 0.5193(3) -0.2166(3) 0.4361(2) 0.0579(8) Uani d . 1 . .
    O O3 0.7580(3) -0.2606(3) 0.2421(2) 0.0558(8) Uani d . 1 . .
    O O4 0.6953(3) -0.3510(3) 0.4301(2) 0.0475(7) Uani d . 1 . .
    N N1 0.4604(4) 0.1011(3) 0.4063(3) 0.0488(9) Uani d . 1 . .
    N N2 0.2834(4) 0.0751(3) 0.2463(3) 0.0480(8) Uani d . 1 . .
    C C1 0.6195(3) -0.2664(4) 0.3923(4) 0.0395(11) Uani d . 1 . .
    C C2 0.6499(5) -0.2203(4) 0.2815(4) 0.0413(11) Uani d . 1 . .
    C C3 0.1925(5) 0.0621(5) 0.1726(3) 0.0591(12) Uani d . 1 . .
    H H3A 0.1661 -0.0210 0.1539 0.071 Uiso calc R 1 . .
    C C4 0.1343(5) 0.1662(7) 0.1214(4) 0.0689(15) Uani d . 1 . .
    H H4A 0.0695 0.1532 0.0704 0.083 Uiso calc R 1 . .
    C C5 0.1737(6) 0.2856(6) 0.1474(4) 0.0677(15) Uani d . 1 . .
    H H5A 0.1375 0.3563 0.1128 0.081 Uiso calc R 1 . .
    C C6 0.2686(4) 0.3061(4) 0.2260(4) 0.0537(11) Uani d . 1 . .
    C C7 0.3150(6) 0.4299(5) 0.2568(5) 0.0691(14) Uani d . 1 . .
    H H7A 0.2827 0.5028 0.2231 0.083 Uiso calc R 1 . .
    C C8 0.4037(5) 0.4444(4) 0.3329(9) 0.0735(13) Uani d . 1 . .
    H H8A 0.4315 0.5273 0.3512 0.088 Uiso calc R 1 . .
    C C9 0.4585(5) 0.3335(4) 0.3883(4) 0.0566(11) Uani d . 1 . .
    C C10 0.5520(6) 0.3424(6) 0.4680(4) 0.0738(15) Uani d . 1 . .
    H H10A 0.5841 0.4231 0.4886 0.089 Uiso calc R 1 . .
    C C11 0.5964(6) 0.2351(7) 0.5155(5) 0.0736(18) Uani d . 1 . .
    H H11A 0.6584 0.2408 0.5691 0.088 Uiso calc R 1 . .
    C C12 0.5478(6) 0.1150(5) 0.4831(4) 0.0666(14) Uani d . 1 . .
    H H12A 0.5780 0.0412 0.5169 0.080 Uiso calc R 1 . .
    C C13 0.4163(4) 0.2091(4) 0.3576(3) 0.0436(11) Uani d . 1 . .
    C C14 0.3214(4) 0.1959(4) 0.2760(3) 0.0424(9) Uani d . 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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
    Cd1 O1 . 2.258(3) y
    Cd1 O4 4_445 2.269(3) y
    Cd1 O2 . 2.271(3) y
    Cd1 O3 4_445 2.294(3) y
    Cd1 N2 . 2.307(3) y
    Cd1 N1 . 2.338(3) y
    O1 C2 . 1.240(5) ?
    O2 C1 . 1.242(5) ?
    O3 C2 . 1.244(5) ?
    O3 Cd1 4_545 2.294(3) ?
    O4 C1 . 1.247(5) ?
    O4 Cd1 4_545 2.269(3) ?
    N1 C12 . 1.329(6) ?
    N1 C13 . 1.356(5) ?
    N2 C3 . 1.319(6) ?
    N2 C14 . 1.359(5) ?
    C1 C2 . 1.563(5) ?
    C3 C4 . 1.391(7) ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.336(9) ?
    C4 H4A . 0.9300 ?
    C5 C6 . 1.402(7) ?
    C5 H5A . 0.9300 ?
    C6 C14 . 1.411(5) ?
    C6 C7 . 1.416(7) ?
    C7 C8 . 1.330(11) ?
    C7 H7A . 0.9300 ?
    C8 C9 . 1.459(9) ?
    C8 H8A . 0.9300 ?
    C9 C10 . 1.392(7) ?
    C9 C13 . 1.409(6) ?
    C10 C11 . 1.344(9) ?
    C10 H10A . 0.9300 ?
    C11 C12 . 1.394(8) ?
    C11 H11A . 0.9300 ?
    C12 H12A . 0.9300 ?
    C13 C14 . 1.422(6) ?
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
    O1 Cd1 O4 . 4_445 151.38(10) ?
    O1 Cd1 O2 . . 73.54(9) ?
    O4 Cd1 O2 4_445 . 90.60(10) ?
    O1 Cd1 O3 . 4_445 87.77(11) ?
    O4 Cd1 O3 4_445 4_445 73.03(10) ?
    O2 Cd1 O3 . 4_445 104.50(12) ?
    O1 Cd1 N2 . . 103.06(12) ?
    O4 Cd1 N2 4_445 . 98.14(12) ?
    O2 Cd1 N2 . . 164.61(13) ?
    O3 Cd1 N2 4_445 . 90.22(13) ?
    O1 Cd1 N1 . . 99.37(13) ?
    O4 Cd1 N1 4_445 . 105.35(12) ?
    O2 Cd1 N1 . . 93.45(13) ?
    O3 Cd1 N1 4_445 . 161.94(12) ?
    N2 Cd1 N1 . . 72.07(12) ?
    C2 O1 Cd1 . . 115.5(3) ?
    C1 O2 Cd1 . . 115.2(3) ?
    C2 O3 Cd1 . 4_545 116.0(3) ?
    C1 O4 Cd1 . 4_545 115.6(3) ?
    C12 N1 C13 . . 118.3(4) ?
    C12 N1 Cd1 . . 127.1(3) ?
    C13 N1 Cd1 . . 114.5(3) ?
    C3 N2 C14 . . 119.1(4) ?
    C3 N2 Cd1 . . 125.3(3) ?
    C14 N2 Cd1 . . 115.6(3) ?
    O2 C1 O4 . . 124.6(5) ?
    O2 C1 C2 . . 117.1(4) ?
    O4 C1 C2 . . 118.3(4) ?
    O1 C2 O3 . . 125.5(5) ?
    O1 C2 C1 . . 117.9(4) ?
    O3 C2 C1 . . 116.6(4) ?
    N2 C3 C4 . . 123.4(5) ?
    N2 C3 H3A . . 118.3 ?
    C4 C3 H3A . . 118.3 ?
    C5 C4 C3 . . 118.3(5) ?
    C5 C4 H4A . . 120.9 ?
    C3 C4 H4A . . 120.9 ?
    C4 C5 C6 . . 121.1(5) ?
    C4 C5 H5A . . 119.5 ?
    C6 C5 H5A . . 119.5 ?
    C5 C6 C14 . . 117.5(4) ?
    C5 C6 C7 . . 123.9(5) ?
    C14 C6 C7 . . 118.6(5) ?
    C8 C7 C6 . . 121.6(5) ?
    C8 C7 H7A . . 119.2 ?
    C6 C7 H7A . . 119.2 ?
    C7 C8 C9 . . 121.7(5) ?
    C7 C8 H8A . . 119.2 ?
    C9 C8 H8A . . 119.2 ?
    C10 C9 C13 . . 117.9(5) ?
    C10 C9 C8 . . 124.3(5) ?
    C13 C9 C8 . . 117.8(5) ?
    C11 C10 C9 . . 120.4(5) ?
    C11 C10 H10A . . 119.8 ?
    C9 C10 H10A . . 119.8 ?
    C10 C11 C12 . . 119.0(5) ?
    C10 C11 H11A . . 120.5 ?
    C12 C11 H11A . . 120.5 ?
    N1 C12 C11 . . 123.0(5) ?
    N1 C12 H12A . . 118.5 ?
    C11 C12 H12A . . 118.5 ?
    N1 C13 C9 . . 121.5(4) ?
    N1 C13 C14 . . 118.9(4) ?
    C9 C13 C14 . . 119.5(4) ?
    N2 C14 C6 . . 120.5(4) ?
    N2 C14 C13 . . 118.7(3) ?
    C6 C14 C13 . . 120.7(4) ?
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
    O4 Cd1 O1 C2 4_445 . . . -54.2(5) ?
    O2 Cd1 O1 C2 . . . . 4.5(3) ?
    O3 Cd1 O1 C2 4_445 . . . -101.3(4) ?
    N2 Cd1 O1 C2 . . . . 169.0(3) ?
    N1 Cd1 O1 C2 . . . . 95.4(3) ?
    O1 Cd1 O2 C1 . . . . -7.7(3) ?
    O4 Cd1 O2 C1 4_445 . . . 148.1(3) ?
    O3 Cd1 O2 C1 4_445 . . . 75.5(3) ?
    N2 Cd1 O2 C1 . . . . -87.0(6) ?
    N1 Cd1 O2 C1 . . . . -106.5(3) ?
    O1 Cd1 N1 C12 . . . . -78.2(4) ?
    O4 Cd1 N1 C12 4_445 . . . 87.2(4) ?
    O2 Cd1 N1 C12 . . . . -4.4(4) ?
    O3 Cd1 N1 C12 4_445 . . . 169.5(4) ?
    N2 Cd1 N1 C12 . . . . -179.0(4) ?
    O1 Cd1 N1 C13 . . . . 97.6(3) ?
    O4 Cd1 N1 C13 4_445 . . . -96.9(3) ?
    O2 Cd1 N1 C13 . . . . 171.5(3) ?
    O3 Cd1 N1 C13 4_445 . . . -14.6(6) ?
    N2 Cd1 N1 C13 . . . . -3.2(3) ?
    O1 Cd1 N2 C3 . . . . 88.0(4) ?
    O4 Cd1 N2 C3 4_445 . . . -72.7(4) ?
    O2 Cd1 N2 C3 . . . . 163.3(4) ?
    O3 Cd1 N2 C3 4_445 . . . 0.2(4) ?
    N1 Cd1 N2 C3 . . . . -176.3(4) ?
    O1 Cd1 N2 C14 . . . . -94.2(3) ?
    O4 Cd1 N2 C14 4_445 . . . 105.1(3) ?
    O2 Cd1 N2 C14 . . . . -18.9(6) ?
    O3 Cd1 N2 C14 4_445 . . . 178.0(3) ?
    N1 Cd1 N2 C14 . . . . 1.6(3) ?
    Cd1 O2 C1 O4 . . . . -169.5(3) ?
    Cd1 O2 C1 C2 . . . . 9.5(4) ?
    Cd1 O4 C1 O2 4_545 . . . -174.2(3) ?
    Cd1 O4 C1 C2 4_545 . . . 6.8(4) ?
    Cd1 O1 C2 O3 . . . . -179.9(4) ?
    Cd1 O1 C2 C1 . . . . -1.5(5) ?
    Cd1 O3 C2 O1 4_545 . . . -176.9(4) ?
    Cd1 O3 C2 C1 4_545 . . . 4.6(4) ?
    O2 C1 C2 O1 . . . . -5.6(5) ?
    O4 C1 C2 O1 . . . . 173.4(5) ?
    O2 C1 C2 O3 . . . . 172.9(5) ?
    O4 C1 C2 O3 . . . . -8.0(5) ?
    C14 N2 C3 C4 . . . . 1.2(7) ?
    Cd1 N2 C3 C4 . . . . 179.0(4) ?
    N2 C3 C4 C5 . . . . 0.9(8) ?
    C3 C4 C5 C6 . . . . -1.6(8) ?
    C4 C5 C6 C14 . . . . 0.4(7) ?
    C4 C5 C6 C7 . . . . 179.7(5) ?
    C5 C6 C7 C8 . . . . 179.0(6) ?
    C14 C6 C7 C8 . . . . -1.8(8) ?
    C6 C7 C8 C9 . . . . 0.3(10) ?
    C7 C8 C9 C10 . . . . 179.6(6) ?
    C7 C8 C9 C13 . . . . 1.1(9) ?
    C13 C9 C10 C11 . . . . -2.0(7) ?
    C8 C9 C10 C11 . . . . 179.4(6) ?
    C9 C10 C11 C12 . . . . 0.4(9) ?
    C13 N1 C12 C11 . . . . -0.3(8) ?
    Cd1 N1 C12 C11 . . . . 175.5(4) ?
    C10 C11 C12 N1 . . . . 0.8(9) ?
    C12 N1 C13 C9 . . . . -1.5(6) ?
    Cd1 N1 C13 C9 . . . . -177.7(3) ?
    C12 N1 C13 C14 . . . . -179.2(4) ?
    Cd1 N1 C13 C14 . . . . 4.5(5) ?
    C10 C9 C13 N1 . . . . 2.6(6) ?
    C8 C9 C13 N1 . . . . -178.7(5) ?
    C10 C9 C13 C14 . . . . -179.6(4) ?
    C8 C9 C13 C14 . . . . -1.0(6) ?
    C3 N2 C14 C6 . . . . -2.5(6) ?
    Cd1 N2 C14 C6 . . . . 179.5(3) ?
    C3 N2 C14 C13 . . . . 178.1(4) ?
    Cd1 N2 C14 C13 . . . . 0.1(5) ?
    C5 C6 C14 N2 . . . . 1.7(6) ?
    C7 C6 C14 N2 . . . . -177.6(4) ?
    C5 C6 C14 C13 . . . . -178.9(4) ?
    C7 C6 C14 C13 . . . . 1.8(6) ?
    N1 C13 C14 N2 . . . . -3.2(6) ?
    C9 C13 C14 N2 . . . . 179.0(4) ?
    N1 C13 C14 C6 . . . . 177.4(4) ?
    C9 C13 C14 C6 . . . . -0.4(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
    C4 H4A O2 3_554 0.93 2.38 3.106(6) 134.3
    C7 H7A O1 4_455 0.93 2.57 3.289(6) 134.0
    C11 H11A O3 3_655 0.93 2.42 3.302(7) 158.7
