##############################################################################
###                                                                        ###
###        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 2.4.    #
#                                                                            #
# 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_data_validation_number     ?
_journal_date_recd_electronic     2010-05-12
_journal_date_accepted     2010-05-13
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      6
_journal_page_first     o1379
_journal_page_last     o1379
_journal_paper_category     QO
_journal_coeditor_code     NG2773
_publ_contact_author_name     'Prof. Bing-Zhu Yin'
_publ_contact_author_address
;
Key Laboratory of Organism Functional Factors of
the Changbai Moutain, Yanbian University, Ministry
of Education
Yanji 133002
People's Republic of China
;
_publ_contact_author_email     zqcong@ybu.edu.cn
_publ_contact_author_fax     '(86)433 2732456'
_publ_contact_author_phone     '(86)433 2732298'
_publ_section_title
;\
2,3-(3,6,9-Trioxaundecane-1,11-diyldisulfanyl)-1,4,5,8-tetrathiafulvalene-6,7-\
dicarbonitrile
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Hou, Rui-Bin' .
;
Key Laboratory of Organism Functional Factors of the Changbai Mountain
Yanbian University
Ministry of Education
Yanji 133002
People's Republic of China
;
    'Li, Bao' .
;
State Key Laboratory of Supramolecular Structure and Materials,
College of Chemistry,
Jilin University
Changchun 130012
People's Republic of China
;
    'Chen, Tie' .
;
Key Laboratory of Organism Functional Factors of the Changbai Mountain
Yanbian University
Ministry of Education
Yanji 133002
People's Republic of China
;
    'Yin, Bing-Zhu' .
;
Key Laboratory of Organism Functional Factors of the Changbai Mountain
Yanbian University
Ministry of Education
Yanji 133002
People's Republic of China
;
    'Wu, Li-Xin' .
;
State Key Laboratory of Supramolecular Structure and Materials,
College of Chemistry,
Jilin University
Changchun 130012
People's Republic of China
;
data_I
_chemical_name_systematic
;
2,3-(3,6,9-Trioxaundecane-1,11-diyldisulfanyl)-1,4,5,8-tetrathiafulvalene-
6,7-dicarbonitrile
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H16 N2 O3 S6'
_chemical_formula_sum     'C16 H16 N2 O3 S6'
_chemical_formula_iupac     'C16 H16 N2 O3 S6'
_chemical_formula_weight     476.67
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_HALL     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     8.300(5)
_cell_length_b     9.186(5)
_cell_length_c     13.892(10)
_cell_angle_alpha     100.42(3)
_cell_angle_beta     92.31(3)
_cell_angle_gamma     95.60(2)
_cell_volume     1035.0(11)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     8487
_cell_measurement_theta_min     3.17
_cell_measurement_theta_max     27.51
_cell_measurement_temperature     290(2)
_exptl_crystal_description     block
_exptl_crystal_colour     black
_exptl_crystal_size_max     0.13
_exptl_crystal_size_mid     0.12
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.530
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     492
_exptl_absorpt_coefficient_mu     0.681
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.9167
_exptl_absorpt_correction_T_max     0.9350
_exptl_special_details
;
(See detailed section in the paper)
;
_diffrn_ambient_temperature     290(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     'Rigaku R-AXIS RAPID'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10214
_diffrn_reflns_av_R_equivalents     0.0263
_diffrn_reflns_av_sigmaI/netI     0.0304
_diffrn_reflns_theta_min     3.17
_diffrn_reflns_theta_max     27.48
_diffrn_reflns_theta_full     27.48
_diffrn_measured_fraction_theta_max     0.990
_diffrn_measured_fraction_theta_full     0.990
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_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     4702
_reflns_number_gt     3936
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0392
_refine_ls_R_factor_gt     0.0323
_refine_ls_wR_factor_gt     0.0848
_refine_ls_wR_factor_ref     0.0883
_refine_ls_goodness_of_fit_ref     1.065
_refine_ls_restrained_S_all     1.065
_refine_ls_number_reflns     4702
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0449P)²+0.1948P] 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     0.523
_refine_diff_density_min     -0.305
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_extinction_coef     0.027(2)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         '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'
_computing_data_collection     'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction     'CrystalStructure (Rigaku/MSC, 2002)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'PLATON (Spek, 2009)'
_computing_publication_material     'SHELXL97 (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
    C C1 -0.1516(2) 0.9624(2) -0.20634(12) 0.0455(4) Uani d . 1 . .
    C C2 -0.1520(2) 0.88171(17) -0.12738(11) 0.0364(3) Uani d . 1 . .
    C C3 -0.2869(2) 0.84467(18) -0.08319(11) 0.0377(3) Uani d . 1 . .
    C C4 -0.4436(2) 0.8829(2) -0.10925(13) 0.0493(4) Uani d . 1 . .
    C C5 -0.05873(19) 0.74212(17) 0.00468(11) 0.0353(3) Uani d . 1 . .
    C C6 0.02801(19) 0.68050(18) 0.06787(11) 0.0374(3) Uani d . 1 . .
    C C7 0.2533(2) 0.60022(18) 0.17572(11) 0.0406(4) Uani d . 1 . .
    C C8 0.5249(2) 0.7500(2) 0.28490(13) 0.0470(4) Uani d . 1 . .
    H H8A 0.6417 0.7629 0.2811 0.056 Uiso calc R 1 . .
    H H8B 0.4803 0.8258 0.2548 0.056 Uiso calc R 1 . .
    C C9 0.4861(2) 0.77382(19) 0.39115(12) 0.0428(4) Uani d . 1 . .
    H H9A 0.5244 0.8748 0.4233 0.051 Uiso calc R 1 . .
    H H9B 0.3699 0.7581 0.3967 0.051 Uiso calc R 1 . .
    C C10 0.5910(3) 0.7045(3) 0.53927(15) 0.0621(5) Uani d . 1 . .
    H H10A 0.6581 0.7990 0.5566 0.075 Uiso calc R 1 . .
    H H10B 0.6520 0.6293 0.5596 0.075 Uiso calc R 1 . .
    C C11 0.4441(3) 0.7141(2) 0.59613(16) 0.0625(5) Uani d . 1 . .
    H H11A 0.3571 0.6423 0.5626 0.075 Uiso calc R 1 . .
    H H11B 0.4667 0.6906 0.6603 0.075 Uiso calc R 1 . .
    C C12 0.2389(2) 0.8716(2) 0.64099(13) 0.0506(4) Uani d . 1 . .
    H H12A 0.2396 0.9632 0.6884 0.061 Uiso calc R 1 . .
    H H12B 0.2088 0.7892 0.6738 0.061 Uiso calc R 1 . .
    C C13 0.1159(2) 0.87039(19) 0.55895(14) 0.0499(4) Uani d . 1 . .
    H H13A 0.0166 0.9038 0.5853 0.060 Uiso calc R 1 . .
    H H13B 0.1566 0.9378 0.5171 0.060 Uiso calc R 1 . .
    C C14 -0.0256(2) 0.71693(19) 0.42162(12) 0.0401(4) Uani d . 1 . .
    H H14A 0.0240 0.7710 0.3747 0.048 Uiso calc R 1 . .
    H H14B -0.1227 0.7616 0.4424 0.048 Uiso calc R 1 . .
    C C15 -0.0681(2) 0.55669(19) 0.37564(12) 0.0434(4) Uani d . 1 . .
    H H15A -0.1587 0.5490 0.3280 0.052 Uiso calc R 1 . .
    H H15B -0.1029 0.5019 0.4260 0.052 Uiso calc R 1 . .
    C C16 0.1146(2) 0.56287(17) 0.21572(11) 0.0385(4) Uani d . 1 . .
    N N1 -0.1521(3) 1.0257(2) -0.26936(13) 0.0688(5) Uani d . 1 . .
    N N2 -0.5676(2) 0.9136(3) -0.12990(15) 0.0767(6) Uani d . 1 . .
    O O1 0.56498(15) 0.67023(14) 0.43571(9) 0.0494(3) Uani d . 1 . .
    O O2 0.39558(16) 0.85988(14) 0.60659(10) 0.0540(3) Uani d . 1 . .
    O O3 0.08385(15) 0.72386(12) 0.50341(8) 0.0419(3) Uani d . 1 . .
    S S1 0.02900(5) 0.82515(5) -0.08826(3) 0.04072(12) Uani d . 1 . .
    S S2 -0.27073(5) 0.74152(6) 0.00882(3) 0.04764(13) Uani d . 1 . .
    S S3 0.23772(5) 0.67410(5) 0.06743(3) 0.04530(12) Uani d . 1 . .
    S S4 -0.06611(5) 0.59369(5) 0.15614(3) 0.04415(12) Uani d . 1 . .
    S S5 0.44704(6) 0.56746(5) 0.21477(4) 0.05140(14) Uani d . 1 . .
    S S6 0.09787(6) 0.47074(5) 0.31522(3) 0.04736(13) Uani d . 1 . .
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 0.0563(10) 0.0477(9) 0.0365(8) 0.0147(8) 0.0069(7) 0.0124(7)
    C2 0.0451(8) 0.0380(8) 0.0278(7) 0.0106(7) 0.0008(6) 0.0076(6)
    C3 0.0410(8) 0.0444(8) 0.0301(7) 0.0123(7) -0.0020(6) 0.0100(6)
    C4 0.0463(10) 0.0674(11) 0.0386(9) 0.0175(9) 0.0003(7) 0.0160(8)
    C5 0.0369(8) 0.0431(8) 0.0279(7) 0.0110(7) 0.0006(6) 0.0083(6)
    C6 0.0407(8) 0.0448(8) 0.0274(7) 0.0113(7) -0.0024(6) 0.0064(6)
    C7 0.0447(9) 0.0432(8) 0.0333(8) 0.0142(7) -0.0099(7) 0.0031(6)
    C8 0.0429(9) 0.0542(10) 0.0452(9) 0.0016(8) -0.0058(7) 0.0167(8)
    C9 0.0398(8) 0.0426(9) 0.0456(9) 0.0028(7) -0.0038(7) 0.0097(7)
    C10 0.0551(11) 0.0863(15) 0.0479(11) 0.0191(11) -0.0054(9) 0.0160(10)
    C11 0.0723(14) 0.0645(12) 0.0598(12) 0.0214(11) 0.0145(10) 0.0259(10)
    C12 0.0559(11) 0.0452(9) 0.0458(10) 0.0001(8) 0.0052(8) -0.0024(8)
    C13 0.0561(11) 0.0388(9) 0.0544(10) 0.0115(8) 0.0050(8) 0.0037(8)
    C14 0.0381(8) 0.0480(9) 0.0399(8) 0.0100(7) 0.0039(6) 0.0202(7)
    C15 0.0413(8) 0.0516(9) 0.0391(8) -0.0083(7) -0.0085(7) 0.0230(7)
    C16 0.0477(9) 0.0382(8) 0.0299(7) 0.0131(7) -0.0096(7) 0.0048(6)
    N1 0.0948(14) 0.0705(11) 0.0523(10) 0.0233(10) 0.0155(9) 0.0307(9)
    N2 0.0525(10) 0.1179(17) 0.0673(12) 0.0318(11) -0.0040(9) 0.0268(11)
    O1 0.0477(7) 0.0621(8) 0.0408(6) 0.0152(6) -0.0050(5) 0.0127(6)
    O2 0.0509(7) 0.0463(7) 0.0644(8) 0.0010(6) 0.0077(6) 0.0103(6)
    O3 0.0508(7) 0.0355(6) 0.0399(6) 0.0046(5) -0.0055(5) 0.0104(5)
    S1 0.0380(2) 0.0521(2) 0.0354(2) 0.01113(18) 0.00434(16) 0.01327(17)
    S2 0.0403(2) 0.0657(3) 0.0470(2) 0.0160(2) 0.00757(18) 0.0305(2)
    S3 0.0407(2) 0.0629(3) 0.0344(2) 0.0145(2) -0.00208(16) 0.01077(19)
    S4 0.0418(2) 0.0618(3) 0.0331(2) 0.01220(19) -0.00430(16) 0.01804(18)
    S5 0.0472(3) 0.0551(3) 0.0507(3) 0.0212(2) -0.0144(2) 0.0019(2)
    S6 0.0675(3) 0.0392(2) 0.0371(2) 0.0133(2) -0.0134(2) 0.01131(17)
_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 N1 . 1.135(2) ?
    C1 C2 . 1.430(2) ?
    C2 C3 . 1.343(2) ?
    C2 S1 . 1.7352(18) ?
    C3 C4 . 1.430(2) ?
    C3 S2 . 1.7318(18) ?
    C4 N2 . 1.133(3) ?
    C5 C6 . 1.348(2) ?
    C5 S1 . 1.7615(18) ?
    C5 S2 . 1.7625(19) ?
    C6 S3 . 1.7476(19) ?
    C6 S4 . 1.7490(19) ?
    C7 C16 . 1.340(3) ?
    C7 S5 . 1.7479(19) ?
    C7 S3 . 1.764(2) ?
    C8 C9 . 1.505(3) ?
    C8 S5 . 1.823(2) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 O1 . 1.421(2) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 O1 . 1.419(2) ?
    C10 C11 . 1.480(3) ?
    C10 H10A . 0.9700 ?
    C10 H10B . 0.9700 ?
    C11 O2 . 1.420(3) ?
    C11 H11A . 0.9700 ?
    C11 H11B . 0.9700 ?
    C12 O2 . 1.411(2) ?
    C12 C13 . 1.497(3) ?
    C12 H12A . 0.9700 ?
    C12 H12B . 0.9700 ?
    C13 O3 . 1.420(2) ?
    C13 H13A . 0.9700 ?
    C13 H13B . 0.9700 ?
    C14 O3 . 1.414(2) ?
    C14 C15 . 1.496(2) ?
    C14 H14A . 0.9700 ?
    C14 H14B . 0.9700 ?
    C15 S6 . 1.814(2) ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 S6 . 1.7499(19) ?
    C16 S4 . 1.7555(18) ?
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
    N1 C1 C2 . . 179.5(2) ?
    C3 C2 C1 . . 123.03(15) ?
    C3 C2 S1 . . 118.17(13) ?
    C1 C2 S1 . . 118.78(13) ?
    C2 C3 C4 . . 123.67(16) ?
    C2 C3 S2 . . 118.12(12) ?
    C4 C3 S2 . . 118.19(14) ?
    N2 C4 C3 . . 179.9(3) ?
    C6 C5 S1 . . 123.07(13) ?
    C6 C5 S2 . . 121.53(13) ?
    S1 C5 S2 . . 115.39(9) ?
    C5 C6 S3 . . 124.32(14) ?
    C5 C6 S4 . . 121.23(14) ?
    S3 C6 S4 . . 114.42(9) ?
    C16 C7 S5 . . 125.91(13) ?
    C16 C7 S3 . . 117.11(12) ?
    S5 C7 S3 . . 116.72(11) ?
    C9 C8 S5 . . 114.18(13) ?
    C9 C8 H8A . . 108.7 ?
    S5 C8 H8A . . 108.7 ?
    C9 C8 H8B . . 108.7 ?
    S5 C8 H8B . . 108.7 ?
    H8A C8 H8B . . 107.6 ?
    O1 C9 C8 . . 107.67(14) ?
    O1 C9 H9A . . 110.2 ?
    C8 C9 H9A . . 110.2 ?
    O1 C9 H9B . . 110.2 ?
    C8 C9 H9B . . 110.2 ?
    H9A C9 H9B . . 108.5 ?
    O1 C10 C11 . . 116.36(18) ?
    O1 C10 H10A . . 108.2 ?
    C11 C10 H10A . . 108.2 ?
    O1 C10 H10B . . 108.2 ?
    C11 C10 H10B . . 108.2 ?
    H10A C10 H10B . . 107.4 ?
    O2 C11 C10 . . 109.80(18) ?
    O2 C11 H11A . . 109.7 ?
    C10 C11 H11A . . 109.7 ?
    O2 C11 H11B . . 109.7 ?
    C10 C11 H11B . . 109.7 ?
    H11A C11 H11B . . 108.2 ?
    O2 C12 C13 . . 111.50(16) ?
    O2 C12 H12A . . 109.3 ?
    C13 C12 H12A . . 109.3 ?
    O2 C12 H12B . . 109.3 ?
    C13 C12 H12B . . 109.3 ?
    H12A C12 H12B . . 108.0 ?
    O3 C13 C12 . . 109.47(15) ?
    O3 C13 H13A . . 109.8 ?
    C12 C13 H13A . . 109.8 ?
    O3 C13 H13B . . 109.8 ?
    C12 C13 H13B . . 109.8 ?
    H13A C13 H13B . . 108.2 ?
    O3 C14 C15 . . 108.09(13) ?
    O3 C14 H14A . . 110.1 ?
    C15 C14 H14A . . 110.1 ?
    O3 C14 H14B . . 110.1 ?
    C15 C14 H14B . . 110.1 ?
    H14A C14 H14B . . 108.4 ?
    C14 C15 S6 . . 113.74(12) ?
    C14 C15 H15A . . 108.8 ?
    S6 C15 H15A . . 108.8 ?
    C14 C15 H15B . . 108.8 ?
    S6 C15 H15B . . 108.8 ?
    H15A C15 H15B . . 107.7 ?
    C7 C16 S6 . . 125.35(13) ?
    C7 C16 S4 . . 116.95(13) ?
    S6 C16 S4 . . 117.42(11) ?
    C10 O1 C9 . . 116.55(15) ?
    C12 O2 C11 . . 113.79(15) ?
    C14 O3 C13 . . 112.15(13) ?
    C2 S1 C5 . . 94.00(8) ?
    C3 S2 C5 . . 94.10(8) ?
    C6 S3 C7 . . 95.23(8) ?
    C6 S4 C16 . . 95.58(9) ?
    C7 S5 C8 . . 101.42(9) ?
    C16 S6 C15 . . 100.76(8) ?
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
    C13 H13A N1 1_556 0.97 2.65 3.534(3) 152.2
    C14 H14A N1 2_575 0.97 2.74 3.691(3) 168.2
    C14 H14B O1 1_455 0.97 2.64 3.401(3) 135.7
    C15 H15A O1 1_455 0.97 2.99 3.402(3) 107.3
    C9 H9A O2 2_676 0.97 2.57 3.406(3) 143.9
    C15 H15B O3 2_566 0.97 2.47 3.317(2) 146.4
