##############################################################################
###                                                                        ###
###        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  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# 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     2010-09-11
_journal_date_accepted     2010-09-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue     10
_journal_page_first     o2633
_journal_page_last     o2633
_journal_paper_category     QO
_journal_coeditor_code     HB5637
_publ_contact_author_name     'Ding, Shu-Min'
_publ_contact_author_address
;
School of Chemical Engineering
Changzhou University
Changzhou 213164
People's Republic of China
;
_publ_contact_author_email     'dsm@cczu.edu.cn'
_publ_contact_author_fax     '0086-519-86330167'
_publ_contact_author_phone     '0086-519-86330253'
_publ_section_title
;
3-(tert-Butoxycarbonyl)-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic
acid
;
loop_
    _publ_author_name
    _publ_author_address
    'Ding, Shu-Min'
;
School of Chemical Engineering
Changzhou University
Changzhou 213164
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
3-(tert-Butoxycarbonyl)-2-(4-chlorophenyl)-1,3-thiazolidine-4-carboxylic
acid
;
_chemical_name_common     ?
_chemical_formula_moiety     'C15 H18 Cl N O4 S'
_chemical_formula_sum     'C15 H18 Cl N O4 S'
_chemical_formula_weight     343.81
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21'
_symmetry_space_group_name_Hall     'P 2yb'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     6.4600(13)
_cell_length_b     10.641(2)
_cell_length_c     12.411(3)
_cell_angle_alpha     90.00
_cell_angle_beta     94.52(3)
_cell_angle_gamma     90.00
_cell_volume     850.5(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     9
_cell_measurement_theta_max     12
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.343
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     360
_exptl_absorpt_coefficient_mu     0.363
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details     '(North et al., 1968)'
_exptl_absorpt_correction_T_min     0.899
_exptl_absorpt_correction_T_max     0.965
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(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     'Enraf--Nonius CAD-4'
_diffrn_measurement_method     'ω/2θ scan'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     1638
_diffrn_reflns_av_R_equivalents     0.0000
_diffrn_reflns_av_sigmaI/netI     0.0417
_diffrn_reflns_theta_min     1.65
_diffrn_reflns_theta_max     25.26
_diffrn_reflns_theta_full     25.26
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     200
_diffrn_standards_interval_count     3
_diffrn_standards_interval_time     120
_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 >
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     1638
_reflns_number_gt     1363
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0761
_refine_ls_R_factor_gt     0.0619
_refine_ls_wR_factor_gt     0.1453
_refine_ls_wR_factor_ref     0.1592
_refine_ls_goodness_of_fit_ref     1.084
_refine_ls_restrained_S_all     1.062
_refine_ls_number_reflns     1638
_refine_ls_number_parameters     185
_refine_ls_number_restraints     89
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0649P)²+1.2912P] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.434
_refine_diff_density_min     -0.368
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983)'
_refine_ls_abs_structure_Flack     -0.09(19)
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'
    '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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_cell_refinement     'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction     'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_solution     'SHELXS97 (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
    C C1 0.3575(11) 0.4607(7) 0.7980(6) 0.0457(16) Uani d U 1 . .
    H H1 0.4776 0.4984 0.7768 0.055 Uiso calc R 1 . .
    C C2 0.3229(12) 0.3336(8) 0.7816(6) 0.0519(17) Uani d U 1 . .
    H H2 0.4183 0.2863 0.7465 0.062 Uiso calc R 1 . .
    C C3 0.1505(12) 0.2766(8) 0.8162(7) 0.0555(18) Uani d U 1 . .
    C C4 0.0021(13) 0.3440(8) 0.8654(6) 0.0585(18) Uani d U 1 . .
    H H4 -0.1163 0.3054 0.8879 0.070 Uiso calc R 1 . .
    C C5 0.0368(11) 0.4720(7) 0.8800(6) 0.0492(16) Uani d U 1 . .
    H H5 -0.0604 0.5195 0.9136 0.059 Uiso calc R 1 . .
    C C6 0.2109(9) 0.5308(6) 0.8464(5) 0.0349(13) Uani d U 1 . .
    C C7 0.2361(9) 0.6677(6) 0.8692(4) 0.0358(13) Uani d U 1 . .
    H H7 0.1036 0.7023 0.8887 0.043 Uiso calc R 1 . .
    C C8 0.4770(9) 0.8351(7) 0.8161(5) 0.0409(14) Uani d U 1 . .
    H H8 0.4364 0.9165 0.7842 0.049 Uiso calc R 1 . .
    O O1 0.8408(8) 0.8639(5) 0.8109(4) 0.060 Uani d . 1 . .
    C C9 0.4827(11) 0.8471(7) 0.9375(5) 0.0494(16) Uani d U 1 . .
    H H9A 0.3760 0.9043 0.9583 0.059 Uiso calc R 1 . .
    H H9B 0.6170 0.8774 0.9671 0.059 Uiso calc R 1 . .
    C C10 0.6910(9) 0.8031(8) 0.7835(5) 0.0459(17) Uani d . 1 . .
    C C11 0.2163(9) 0.7473(7) 0.6838(5) 0.0373(14) Uani d . 1 . .
    C C12 0.2095(11) 0.8500(8) 0.5098(5) 0.0520(18) Uani d . 1 . .
    C C13 0.2564(14) 0.7386(9) 0.4443(8) 0.070 Uani d . 1 . .
    H H13A 0.3999 0.7161 0.4586 0.106 Uiso calc R 1 . .
    H H13B 0.2293 0.7579 0.3690 0.106 Uiso calc R 1 . .
    H H13C 0.1705 0.6695 0.4629 0.106 Uiso calc R 1 . .
    C C14 -0.0195(13) 0.8803(9) 0.4998(8) 0.069 Uani d . 1 . .
    H H14A -0.0975 0.8056 0.5123 0.104 Uiso calc R 1 . .
    H H14B -0.0583 0.9117 0.4286 0.104 Uiso calc R 1 . .
    H H14C -0.0483 0.9429 0.5523 0.104 Uiso calc R 1 . .
    C C15 0.3316(15) 0.9649(10) 0.4750(7) 0.078(3) Uani d . 1 . .
    H H15A 0.2943 1.0371 0.5156 0.116 Uiso calc R 1 . .
    H H15B 0.2992 0.9802 0.3993 0.116 Uiso calc R 1 . .
    H H15C 0.4777 0.9492 0.4883 0.116 Uiso calc R 1 . .
    Cl Cl1 0.1156(5) 0.1156(2) 0.7961(2) 0.0908(9) Uani d . 1 . .
    N N1 0.3167(7) 0.7456(5) 0.7848(4) 0.0336(11) Uani d U 1 . .
    O O2 0.6980(6) 0.7001(6) 0.7256(4) 0.0534(12) Uani d . 1 . .
    H H2A 0.8185 0.6858 0.7131 0.080 Uiso calc R 1 . .
    O O3 0.0721(6) 0.6749(5) 0.6573(3) 0.0398(10) Uani d . 1 . .
    O O4 0.2916(7) 0.8324(5) 0.6216(3) 0.0448(11) Uani d . 1 . .
    S S1 0.4357(3) 0.68989(18) 0.98363(12) 0.0481(5) Uani d U 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 0.047(4) 0.049(3) 0.041(4) 0.001(3) 0.003(3) 0.001(3)
    C2 0.059(4) 0.055(4) 0.041(4) 0.010(3) 0.001(3) -0.006(3)
    C3 0.064(4) 0.047(4) 0.053(4) -0.006(3) -0.014(3) 0.007(3)
    C4 0.060(4) 0.057(4) 0.058(4) -0.014(3) 0.004(3) 0.004(4)
    C5 0.046(3) 0.056(4) 0.045(4) -0.004(3) 0.003(3) 0.011(3)
    C6 0.039(3) 0.035(3) 0.031(3) 0.000(2) 0.002(2) 0.008(3)
    C7 0.035(3) 0.043(4) 0.030(3) 0.005(3) 0.003(2) 0.006(3)
    C8 0.042(3) 0.038(3) 0.042(3) 0.001(3) -0.004(3) 0.001(3)
    O1 0.060 0.060 0.060 0.000 0.005 0.000
    C9 0.052(4) 0.052(4) 0.043(3) 0.008(3) -0.006(3) -0.009(3)
    C10 0.026(3) 0.074(5) 0.037(3) -0.015(3) -0.006(2) -0.002(3)
    C11 0.028(3) 0.053(4) 0.031(3) 0.009(3) -0.002(2) -0.002(3)
    C12 0.050(4) 0.070(5) 0.035(3) -0.008(4) -0.003(3) 0.019(4)
    C13 0.070 0.070 0.070 0.000 0.006 0.000
    C14 0.070 0.070 0.070 0.000 0.006 0.000
    C15 0.086(6) 0.085(7) 0.061(5) -0.007(5) 0.006(4) 0.036(5)
    Cl1 0.115(2) 0.0475(12) 0.1032(19) -0.0122(13) -0.0338(16) 0.0021(13)
    N1 0.030(2) 0.038(3) 0.033(2) 0.004(2) 0.0010(19) 0.001(2)
    O2 0.032(2) 0.066(3) 0.064(3) -0.010(2) 0.012(2) -0.018(3)
    O3 0.029(2) 0.058(3) 0.0317(19) -0.007(2) -0.0026(15) -0.005(2)
    O4 0.044(2) 0.055(3) 0.035(2) -0.015(2) 0.0001(18) 0.016(2)
    S1 0.0578(10) 0.0564(10) 0.0285(7) -0.0005(9) -0.0071(6) -0.0025(9)
_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
    C1 C6 . 1.379(9) ?
    C1 C2 . 1.384(11) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.367(11) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.378(12) ?
    C3 Cl1 . 1.744(8) ?
    C4 C5 . 1.390(11) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.380(9) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.490(9) ?
    C7 N1 . 1.464(8) ?
    C7 S1 . 1.857(6) ?
    C7 H7 . 0.9800 ?
    C8 N1 . 1.437(8) ?
    C8 C10 . 1.510(9) ?
    C8 C9 . 1.510(9) ?
    C8 H8 . 0.9800 ?
    O1 C10 . 1.191(8) ?
    C9 S1 . 1.801(8) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 O2 . 1.313(9) ?
    C11 O3 . 1.234(8) ?
    C11 O4 . 1.308(8) ?
    C11 N1 . 1.365(8) ?
    C12 O4 . 1.457(8) ?
    C12 C13 . 1.483(12) ?
    C12 C14 . 1.510(11) ?
    C12 C15 . 1.535(11) ?
    C13 H13A . 0.9600 ?
    C13 H13B . 0.9600 ?
    C13 H13C . 0.9600 ?
    C14 H14A . 0.9600 ?
    C14 H14B . 0.9600 ?
    C14 H14C . 0.9600 ?
    C15 H15A . 0.9600 ?
    C15 H15B . 0.9600 ?
    C15 H15C . 0.9600 ?
    O2 H2A . 0.8200 ?
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
    C6 C1 C2 . . 119.0(7) ?
    C6 C1 H1 . . 120.5 ?
    C2 C1 H1 . . 120.5 ?
    C3 C2 C1 . . 120.9(7) ?
    C3 C2 H2 . . 119.6 ?
    C1 C2 H2 . . 119.6 ?
    C2 C3 C4 . . 121.4(8) ?
    C2 C3 Cl1 . . 119.4(7) ?
    C4 C3 Cl1 . . 119.2(7) ?
    C3 C4 C5 . . 117.2(8) ?
    C3 C4 H4 . . 121.4 ?
    C5 C4 H4 . . 121.4 ?
    C6 C5 C4 . . 122.2(8) ?
    C6 C5 H5 . . 118.9 ?
    C4 C5 H5 . . 118.9 ?
    C1 C6 C5 . . 119.3(6) ?
    C1 C6 C7 . . 122.9(6) ?
    C5 C6 C7 . . 117.8(6) ?
    N1 C7 C6 . . 117.2(5) ?
    N1 C7 S1 . . 102.2(4) ?
    C6 C7 S1 . . 109.2(4) ?
    N1 C7 H7 . . 109.3 ?
    C6 C7 H7 . . 109.3 ?
    S1 C7 H7 . . 109.3 ?
    N1 C8 C10 . . 115.7(6) ?
    N1 C8 C9 . . 106.7(5) ?
    C10 C8 C9 . . 109.6(5) ?
    N1 C8 H8 . . 108.2 ?
    C10 C8 H8 . . 108.2 ?
    C9 C8 H8 . . 108.2 ?
    C8 C9 S1 . . 104.3(5) ?
    C8 C9 H9A . . 110.9 ?
    S1 C9 H9A . . 110.9 ?
    C8 C9 H9B . . 110.9 ?
    S1 C9 H9B . . 110.9 ?
    H9A C9 H9B . . 108.9 ?
    O1 C10 O2 . . 123.2(6) ?
    O1 C10 C8 . . 122.8(7) ?
    O2 C10 C8 . . 114.0(5) ?
    O3 C11 O4 . . 125.6(5) ?
    O3 C11 N1 . . 122.1(6) ?
    O4 C11 N1 . . 112.3(5) ?
    O4 C12 C13 . . 110.1(7) ?
    O4 C12 C14 . . 112.7(6) ?
    C13 C12 C14 . . 111.5(7) ?
    O4 C12 C15 . . 102.4(6) ?
    C13 C12 C15 . . 110.5(6) ?
    C14 C12 C15 . . 109.2(7) ?
    C12 C13 H13A . . 109.5 ?
    C12 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    C12 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
    C12 C14 H14A . . 109.5 ?
    C12 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C12 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C12 C15 H15A . . 109.5 ?
    C12 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C12 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    C11 N1 C8 . . 121.3(5) ?
    C11 N1 C7 . . 119.6(5) ?
    C8 N1 C7 . . 118.1(5) ?
    C10 O2 H2A . . 109.5 ?
    C11 O4 C12 . . 121.8(5) ?
    C9 S1 C7 . . 90.0(3) ?
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
    C6 C1 C2 C3 . . . . -2.5(11) ?
    C1 C2 C3 C4 . . . . 2.1(12) ?
    C1 C2 C3 Cl1 . . . . -178.8(6) ?
    C2 C3 C4 C5 . . . . -1.1(11) ?
    Cl1 C3 C4 C5 . . . . 179.8(6) ?
    C3 C4 C5 C6 . . . . 0.5(11) ?
    C2 C1 C6 C5 . . . . 1.9(10) ?
    C2 C1 C6 C7 . . . . 178.9(6) ?
    C4 C5 C6 C1 . . . . -0.9(10) ?
    C4 C5 C6 C7 . . . . -178.1(6) ?
    C1 C6 C7 N1 . . . . 42.7(8) ?
    C5 C6 C7 N1 . . . . -140.2(6) ?
    C1 C6 C7 S1 . . . . -72.7(7) ?
    C5 C6 C7 S1 . . . . 104.3(6) ?
    N1 C8 C9 S1 . . . . 37.6(6) ?
    C10 C8 C9 S1 . . . . -88.4(6) ?
    N1 C8 C10 O1 . . . . -174.4(6) ?
    C9 C8 C10 O1 . . . . -53.8(9) ?
    N1 C8 C10 O2 . . . . 3.4(8) ?
    C9 C8 C10 O2 . . . . 124.0(6) ?
    O3 C11 N1 C8 . . . . -176.7(6) ?
    O4 C11 N1 C8 . . . . 3.6(8) ?
    O3 C11 N1 C7 . . . . -8.1(9) ?
    O4 C11 N1 C7 . . . . 172.2(5) ?
    C10 C8 N1 C11 . . . . -83.3(7) ?
    C9 C8 N1 C11 . . . . 154.5(5) ?
    C10 C8 N1 C7 . . . . 107.9(6) ?
    C9 C8 N1 C7 . . . . -14.2(7) ?
    C6 C7 N1 C11 . . . . 56.7(7) ?
    S1 C7 N1 C11 . . . . 176.0(4) ?
    C6 C7 N1 C8 . . . . -134.4(6) ?
    S1 C7 N1 C8 . . . . -15.1(6) ?
    O3 C11 O4 C12 . . . . -0.4(10) ?
    N1 C11 O4 C12 . . . . 179.3(6) ?
    C13 C12 O4 C11 . . . . -67.2(8) ?
    C14 C12 O4 C11 . . . . 58.1(10) ?
    C15 C12 O4 C11 . . . . 175.3(6) ?
    C8 C9 S1 C7 . . . . -40.6(5) ?
    N1 C7 S1 C9 . . . . 31.7(4) ?
    C6 C7 S1 C9 . . . . 156.5(5) ?
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
    O2 H2A O3 1_655 0.82 1.83 2.638(6) 167
