# Copyright The Royal Society of Chemistry, 1999

# CCDC Number: 440/113



#====================================================================



data_global

#====================================================================





# 1. SUBMISSION DETAILS



_publ_contact_author

;

    Prof. Thies Thiemann

    Institute of Advanced Material Study

    Kyushu University

    6-1, Kasuga-koh-en, Kasuga,

    Fukuoka 816, Japan

;

_publ_contact_author_phone        '+81-92-583-7812'

_publ_contact_author_fax          '+81-92-583-7811'

_publ_contact_author_email        Thies@cm.kyushu-u.ac.jp



_publ_requested_journal           'J. C. S. Chem. Com..'

_publ_requested_coeditor_name     ? 



_publ_contact_letter

;

?

;







# 2. PROCESSING SUMMARY (IUCr Office Use Only)



_journal_date_recd_electronic     ? 



_journal_date_to_coeditor         ? 

_journal_date_from_coeditor       ? 

_journal_date_accepted            ? 



_journal_date_printers_first      ? 

_journal_date_printers_final      ? 

_journal_date_proofs_out          ? 

_journal_date_proofs_in           ? 



_journal_coeditor_name            ? 

_journal_coeditor_code            ? 

_journal_coeditor_notes

; ?

;



_journal_techeditor_code          ? 

_journal_techeditor_notes

; ?

;



_journal_coden_ASTM               ? 

_journal_name_full                ? 

_journal_year                     ? 

_journal_volume                   ? 

_journal_issue                    ? 

_journal_page_first               ? 

_journal_page_last                ? 



_journal_suppl_publ_number        ? 

_journal_suppl_publ_pages         ? 



#====================================================================





# 3. TITLE AND AUTHOR LIST



_publ_section_title

; ? 

;



#The loop structure below should contain the names and addresses of all 

#authors, in the required order of publication.  Repeat as necessary.



loop_

      _publ_author_name

      _publ_author_address

      'Thiemann, Thies'

;

      Institute of Advanced Material Study

      Kyushu University

      6-1, Kasuga-koh-en, Kasuga,

      Fukuoka  816, Japan

;

      'Ohira, Daisuke'

;

      Department of Molecular Science and Technology,

      Graduate School of Engeneering Sciences,

      Kyushu University

      6-1, Kasuga-koh-en, Kasuga,

      Fukuoka  816, Japan

;

      'Li, Yuanqiang'

;

      Department of Molecular Science and Technology,

      Graduate School of Engeneering Sciences,

      Kyushu University

      6-1, Kasuga-koh-en, Kasuga,

      Fukuoka  816, Japan

;

      'Sawada, Tsuyoshi'

;

      Institute of Advanced Material Study

      Kyushu University

      6-1, Kasuga-koh-en, Kasuga,

      Fukuoka  816, Japan

;

      'Taniguchi, Masahiko'

;

      Department of Molecular Science and Technology,

      Graduate School of Engeneering Sciences,

      Kyushu University

      6-1, Kasuga-koh-en, Kasuga,

      Fukuoka  816, Japan

;

      'Tashiro, Masashi'

;

      Institute of Science

      Tohwa University

      Fukuoka  812, Japan

;

      'Mataka, Shuntaro'

;

      Institute of Advanced Material Study

      Kyushu University

      6-1, Kasuga-koh-en, Kasuga,

      Fukuoka  816, Japan

;



#====================================================================





# 4. TEXT



_publ_section_abstract

;

 ? 

;

_publ_section_comment

;

 ? 

;



_publ_section_experimental

;

SIR97 and SHELXL-97 were used for structure solution and refinement, 

respectively.  All H atoms were located at ideal positions (SHELXL-97) and were 

included in refinement, but restrained to ride on the atom to which they are 

bonded.  Isotropic thermal factors of H atoms were held fixed to 1.3 times 

U~eq~ of the riding atoms.  

;



_publ_section_references

;

Altomare, A., Cascarano, C., Giacovazzo, C., Guagliardi, A., Burla, M. C.,

Polidori, G., and Camalli, M., (1994). J. Appl. Cryst. 27, 435.

435.

 

Hall, S. R. & du Boulay, D. (1995). Xtal_GX. University of 

Western Australia, Austaralia. 

 

Sheldrick, G. M. (1997). SHELXL-97. University of G\"ottingen, 

Germany.

;



_publ_section_figure_captions

;

 ? 

;



_publ_section_acknowledgements

;

The authors are grateful to authors of SIR97, SHELXL-97, and Xtal_GX 

for their permission to use their programs.  Acknowledgements are 

also due to Dr. H. Uekusa and Prof. Y. Ohashi, Tokyo Institute of 

Technology, for their kind instructions on using these programs. 

;



#====================================================================



#If more than one structure is reported, sections 5-10 should be filled in 

#per structure.  For each data set, replace the '?' in the data_? line below 

#by a unique identifier.



data_yq009



#====================================================================





# 5. CHEMICAL DATA



_audit_creation_method            SHELXL 

_chemical_name_systematic 

; 

'Bis(2',5'-dimethylthieno)[c]bicyclo[4.4.1]undeca-3,8-dien-11-one

11,11-dioxolane' 

; 

_chemical_name_common             yq009 

_chemical_melting_point           ? 

_chemical_formula_moiety          ? 

_chemical_formula_sum             'C21 H26 O2 S2' 

_chemical_formula_weight          374.54 

 

loop_ 

 _atom_type_symbol 

 _atom_type_description 

 _atom_type_scat_dispersion_real 

 _atom_type_scat_dispersion_imag 

 _atom_type_scat_source 

 'C'  'C'    .0181    .0091 

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

 'H'  'H'    .0000    .0000 

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

 'O'  'O'    .0492    .0322 

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

 'S'  'S'    .3331    .5567 

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 



#====================================================================





# 6. CRYSTAL DATA





_symmetry_cell_setting            monoclinic 

_symmetry_space_group_name_H-M    'p 1 21/n 1' 

 

loop_ 

 _symmetry_equiv_pos_as_xyz 

 'x, y, z' 

 '-x+1/2, y+1/2, -z+1/2' 

 '-x, -y, -z' 

 'x-1/2, -y-1/2, z-1/2' 

 

_cell_length_a                    17.520(2) 

_cell_length_b                    11.0070(10) 

_cell_length_c                    9.9000(10) 

_cell_angle_alpha                 90.00 

_cell_angle_beta                  93.900(10) 

_cell_angle_gamma                 90.00 

_cell_volume                      1904.7(3) 

_cell_formula_units_Z             4 

_cell_measurement_temperature     296(2) 

_cell_measurement_reflns_used     25 

_cell_measurement_theta_min       20 

_cell_measurement_theta_max       42 

 

_exptl_crystal_description        prism 

_exptl_crystal_colour             colorless 

_exptl_crystal_size_max           0.30 

_exptl_crystal_size_mid           0.30 

_exptl_crystal_size_min           0.15 

_exptl_crystal_density_meas       'not measured' 

_exptl_crystal_density_diffrn     1.306 

_exptl_crystal_density_method     'not measured' 

_exptl_crystal_F_000              800 

_exptl_absorpt_coefficient_mu     2.615 

_exptl_absorpt_correction_type    empirical 

_exptl_absorpt_correction_T_min   0.5076 

_exptl_absorpt_correction_T_max   0.6951 

_exptl_absorpt_process_details    ? 

 

#====================================================================





# 7. EXPERIMENTAL DATA



_exptl_special_details 

; 

 ? 

; 

 

_diffrn_ambient_temperature       296(2) 

_diffrn_radiation_wavelength      1.54184 

_diffrn_radiation_type            CuKa 

_diffrn_radiation_source          'fine-focus sealed tube' 

_diffrn_radiation_monochromator   graphite 

_diffrn_measurement_device_type   Enraf_Nonius_CAD4 

_diffrn_measurement_method        \w/2\q 

_diffrn_detector_area_resol_mean  ? 

_diffrn_standards_number          3 

_diffrn_standards_interval_count  ? 

_diffrn_standards_interval_time   120 

_diffrn_standards_decay_%         -0.86463 

_diffrn_reflns_number             6514 

_diffrn_reflns_av_R_equivalents   0.0431 

_diffrn_reflns_av_sigmaI/netI     0.0419 

_diffrn_reflns_limit_h_min        0 

_diffrn_reflns_limit_h_max        20 

_diffrn_reflns_limit_k_min        -12 

_diffrn_reflns_limit_k_max        12 

_diffrn_reflns_limit_l_min        -11 

_diffrn_reflns_limit_l_max        11 

_diffrn_reflns_theta_min          4.75 

_diffrn_reflns_theta_max          64.94 

_reflns_number_total              3241 

_reflns_number_gt                 2372 

_reflns_threshold_expression      >2sigma(I) 

 

_computing_data_collection        'CAD4 Enraf-Nonius software' 

_computing_cell_refinement        'CAD4 Enraf-Nonius software' 

_computing_data_reduction         'MolEN Enraf-Nonius software' 

_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 

_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 

_computing_molecular_graphics     'Xtal_GX (Hall & Boulay, 1995)' 

_computing_publication_material   'SHELXS-97 (Sheldrick, 1990)' 

 

#====================================================================





# 8. REFINEMENT DATA



_refine_special_details 

; 

 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 

 goodness of fit S are based on F^2^, conventional R-factors R are based 

 on F, with F set to zero for negative F^2^. The threshold expression of 

 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 

 not relevant to the choice of reflections for refinement.  R-factors based 

 on F^2^ are statistically about twice as large as those based on F, and R- 

 factors based on ALL data will be even larger. 

; 

 

_refine_ls_structure_factor_coef  Fsqd  

_refine_ls_matrix_type            full 

_refine_ls_weighting_scheme       calc  

_refine_ls_weighting_details 

 'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+1.1920P] where P=(Fo^2^+2Fc^2^)/3' 

_atom_sites_solution_primary      direct 

_atom_sites_solution_secondary    difmap 

_atom_sites_solution_hydrogens    geom 

_refine_ls_hydrogen_treatment     mixed 

_refine_ls_extinction_method      none 

_refine_ls_extinction_coef        ? 

_refine_ls_number_reflns          3241 

_refine_ls_number_parameters      226 

_refine_ls_number_restraints      0 

_refine_ls_R_factor_all           0.0768 

_refine_ls_R_factor_gt            0.0526 

_refine_ls_wR_factor_ref          0.1574 

_refine_ls_wR_factor_gt           0.1421 

_refine_ls_goodness_of_fit_ref    1.041 

_refine_ls_restrained_S_all       1.041 

_refine_ls_shift/su_max           0.000 

_refine_ls_shift/su_mean          0.000 

_refine_diff_density_max     .338 

_refine_diff_density_min    -.588 

_refine_diff_density_rms     .070 



#====================================================================





# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS



loop_ 

 _atom_site_label 

 _atom_site_type_symbol 

 _atom_site_fract_x 

 _atom_site_fract_y 

 _atom_site_fract_z 

 _atom_site_U_iso_or_equiv 

 _atom_site_adp_type 

 _atom_site_occupancy 

 _atom_site_symmetry_multiplicity 

 _atom_site_calc_flag 

 _atom_site_refinement_flags 

 _atom_site_disorder_assembly 

 _atom_site_disorder_group 

C01 C 0.29675(16) 0.8301(3) 0.0776(3) 0.0416(7) Uani 1 1 d . . . 

C02 C 0.21511(17) 0.8658(3) 0.0381(3) 0.0456(7) Uani 1 1 d . . . 

H02A H 0.2162 0.9269 -0.0324 0.059 Uiso 1 1 calc R . . 

H02B H 0.1947 0.9046 0.1159 0.059 Uiso 1 1 calc R . . 

C03 C 0.15854(16) 0.7674(3) -0.0118(3) 0.0417(7) Uani 1 1 d . . . 

H03 H 0.1112 0.8119 -0.0372 0.054 Uiso 1 1 calc R . . 

C04 C 0.17844(17) 0.7042(3) -0.1427(3) 0.0447(7) Uani 1 1 d . . . 

H04A H 0.1380 0.6466 -0.1676 0.058 Uiso 1 1 calc R . . 

H04B H 0.1778 0.7650 -0.2137 0.058 Uiso 1 1 calc R . . 

C05 C 0.25374(15) 0.6373(3) -0.1420(3) 0.0374(6) Uani 1 1 d . . . 

C06 C 0.30492(17) 0.6540(3) -0.2369(3) 0.0436(7) Uani 1 1 d . . . 

C08 C 0.34694(17) 0.4969(3) -0.0676(3) 0.0416(7) Uani 1 1 d . . . 

C09 C 0.27752(15) 0.5461(2) -0.0434(3) 0.0353(6) Uani 1 1 d . . . 

C10 C 0.22970(18) 0.5043(3) 0.0679(3) 0.0442(7) Uani 1 1 d . . . 

H10A H 0.2598 0.4459 0.1222 0.057 Uiso 1 1 calc R . . 

H10B H 0.1861 0.4608 0.0261 0.057 Uiso 1 1 calc R . . 

C11 C 0.19892(17) 0.5985(3) 0.1650(3) 0.0412(7) Uani 1 1 d . . . 

H11 H 0.1726 0.5501 0.2308 0.054 Uiso 1 1 calc R . . 

C12 C 0.26033(17) 0.6681(3) 0.2503(3) 0.0435(7) Uani 1 1 d . . . 

H12A H 0.2347 0.7236 0.3085 0.057 Uiso 1 1 calc R . . 

H12B H 0.2882 0.6102 0.3086 0.057 Uiso 1 1 calc R . . 

C13 C 0.31769(16) 0.7401(3) 0.1771(3) 0.0408(7) Uani 1 1 d . . . 

C14 C 0.39515(18) 0.7285(3) 0.2015(4) 0.0550(9) Uani 1 1 d . . . 

C16 C 0.35868(19) 0.8848(3) 0.0263(4) 0.0542(8) Uani 1 1 d . . . 

C17 C 0.13651(15) 0.6801(3) 0.0987(3) 0.0412(7) Uani 1 1 d . . . 

C18 C 0.3020(2) 0.7391(4) -0.3560(4) 0.0683(11) Uani 1 1 d . . . 

H18A H 0.3473 0.7289 -0.4044 0.089 Uiso 1 1 calc R . . 

H18B H 0.2993 0.8214 -0.3246 0.089 Uiso 1 1 calc R . . 

H18C H 0.2577 0.7213 -0.4151 0.089 Uiso 1 1 calc R . . 

C19 C 0.3921(2) 0.4007(4) 0.0085(4) 0.0633(10) Uani 1 1 d . . . 

H19A H 0.4388 0.3863 -0.0343 0.082 Uiso 1 1 calc R . . 

H19B H 0.3628 0.3271 0.0085 0.082 Uiso 1 1 calc R . . 

H19C H 0.4038 0.4270 0.1000 0.082 Uiso 1 1 calc R . . 

C20 C 0.4396(2) 0.6466(5) 0.2997(5) 0.0870(14) Uani 1 1 d . . . 

H20A H 0.4934 0.6594 0.2927 0.113 Uiso 1 1 calc R . . 

H20B H 0.4272 0.5634 0.2790 0.113 Uiso 1 1 calc R . . 

H20C H 0.4266 0.6647 0.3902 0.113 Uiso 1 1 calc R . . 

C21 C 0.3619(3) 0.9826(5) -0.0774(5) 0.0892(14) Uani 1 1 d . . . 

H21A H 0.4144 1.0013 -0.0911 0.116 Uiso 1 1 calc R . . 

H21B H 0.3368 1.0540 -0.0468 0.116 Uiso 1 1 calc R . . 

H21C H 0.3367 0.9555 -0.1612 0.116 Uiso 1 1 calc R . . 

C23 C 0.0352(2) 0.6990(6) 0.2315(6) 0.119(2) Uani 1 1 d . . . 

H23A H -0.0040 0.7611 0.2322 0.154 Uiso 1 1 calc R . . 

H23B H 0.0399 0.6607 0.3199 0.154 Uiso 1 1 calc R . . 

C24 C 0.0149(2) 0.6091(4) 0.1274(5) 0.0785(13) Uani 1 1 d . . . 

H24A H 0.0077 0.5301 0.1680 0.102 Uiso 1 1 calc R . . 

H24B H -0.0322 0.6321 0.0765 0.102 Uiso 1 1 calc R . . 

O22 O 0.10436(12) 0.7504(2) 0.2022(2) 0.0526(6) Uani 1 1 d . . . 

O25 O 0.07525(12) 0.6054(2) 0.0427(2) 0.0585(7) Uani 1 1 d . . . 

S07 S 0.38284(4) 0.55993(8) -0.20886(8) 0.0486(3) Uani 1 1 d . . . 

S15 S 0.44235(5) 0.82682(10) 0.10086(11) 0.0693(3) Uani 1 1 d . . . 

 

loop_ 

 _atom_site_aniso_label 

 _atom_site_aniso_U_11 

 _atom_site_aniso_U_22 

 _atom_site_aniso_U_33 

 _atom_site_aniso_U_23 

 _atom_site_aniso_U_13 

 _atom_site_aniso_U_12 

C01 0.0318(15) 0.0394(16) 0.0528(18) -0.0051(13) -0.0037(12) -0.0021(12) 

C02 0.0382(16) 0.0381(16) 0.0597(19) 0.0018(14) -0.0026(14) 0.0047(13) 

C03 0.0283(14) 0.0461(16) 0.0495(17) -0.0049(14) -0.0063(12) 0.0092(12) 

C04 0.0362(15) 0.0556(18) 0.0414(16) -0.0027(14) -0.0038(12) 0.0096(14) 

C05 0.0308(14) 0.0407(15) 0.0403(15) -0.0046(12) -0.0019(12) 0.0025(12) 

C06 0.0376(16) 0.0462(17) 0.0468(17) 0.0019(14) 0.0008(13) 0.0036(13) 

C08 0.0388(16) 0.0403(15) 0.0456(17) 0.0015(13) 0.0012(13) 0.0025(13) 

C09 0.0335(14) 0.0342(14) 0.0381(14) -0.0069(12) 0.0014(11) 0.0004(11) 

C10 0.0469(17) 0.0362(15) 0.0503(18) -0.0029(13) 0.0100(14) -0.0010(13) 

C11 0.0409(16) 0.0393(15) 0.0443(16) -0.0040(13) 0.0092(13) -0.0065(13) 

C12 0.0441(17) 0.0442(16) 0.0411(15) -0.0012(13) -0.0058(13) 0.0033(13) 

C13 0.0318(14) 0.0421(16) 0.0474(17) -0.0092(13) -0.0055(12) 0.0009(12) 

C14 0.0359(16) 0.060(2) 0.067(2) -0.0123(17) -0.0137(15) 0.0040(15) 

C16 0.0411(18) 0.055(2) 0.066(2) 0.0007(17) 0.0006(15) -0.0112(15) 

C17 0.0287(14) 0.0467(16) 0.0482(17) -0.0174(14) 0.0029(12) -0.0043(12) 

C18 0.070(2) 0.080(3) 0.057(2) 0.023(2) 0.0126(19) 0.013(2) 

C19 0.054(2) 0.063(2) 0.072(2) 0.0126(19) 0.0042(18) 0.0212(18) 

C20 0.054(2) 0.106(3) 0.096(3) 0.000(3) -0.031(2) 0.020(2) 

C21 0.078(3) 0.092(3) 0.099(3) 0.029(3) 0.013(3) -0.027(3) 

C23 0.050(2) 0.163(5) 0.149(5) -0.093(4) 0.054(3) -0.042(3) 

C24 0.045(2) 0.099(3) 0.094(3) -0.031(3) 0.027(2) -0.025(2) 

O22 0.0364(11) 0.0616(14) 0.0612(14) -0.0233(11) 0.0124(10) -0.0028(10) 

O25 0.0350(11) 0.0734(15) 0.0677(15) -0.0318(13) 0.0080(10) -0.0191(11) 

S07 0.0355(4) 0.0571(5) 0.0542(5) 0.0045(4) 0.0108(3) 0.0055(3) 

S15 0.0321(4) 0.0815(7) 0.0940(8) -0.0116(6) 0.0016(4) -0.0120(4) 

 

_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_distance 

 _geom_bond_site_symmetry_2 

 _geom_bond_publ_flag 

C01 C16 1.368(4) . ? 

C01 C13 1.428(4) . ? 

C01 C02 1.509(4) . ? 

C02 C03 1.527(4) . ? 

C03 C17 1.526(4) . ? 

C03 C04 1.532(4) . ? 

C04 C05 1.510(4) . ? 

C05 C06 1.355(4) . ? 

C05 C09 1.442(4) . ? 

C06 C18 1.504(4) . ? 

C06 S07 1.721(3) . ? 

C08 C09 1.367(4) . ? 

C08 C19 1.494(4) . ? 

C08 S07 1.718(3) . ? 

C09 C10 1.501(4) . ? 

C10 C11 1.536(4) . ? 

C11 C12 1.528(4) . ? 

C11 C17 1.528(4) . ? 

C12 C13 1.504(4) . ? 

C13 C14 1.368(4) . ? 

C14 C20 1.504(5) . ? 

C14 S15 1.720(4) . ? 

C16 C21 1.492(5) . ? 

C16 S15 1.719(4) . ? 

C17 O22 1.430(3) . ? 

C17 O25 1.433(3) . ? 

C23 O22 1.385(4) . ? 

C23 C24 1.456(6) . ? 

C24 O25 1.394(4) . ? 

 

loop_ 

 _geom_angle_atom_site_label_1 

 _geom_angle_atom_site_label_2 

 _geom_angle_atom_site_label_3 

 _geom_angle 

 _geom_angle_site_symmetry_1 

 _geom_angle_site_symmetry_3 

 _geom_angle_publ_flag 

C16 C01 C13 112.9(3) . . ? 

C16 C01 C02 123.4(3) . . ? 

C13 C01 C02 123.7(3) . . ? 

C01 C02 C03 118.8(2) . . ? 

C17 C03 C02 113.9(3) . . ? 

C17 C03 C04 113.8(2) . . ? 

C02 C03 C04 114.6(3) . . ? 

C05 C04 C03 117.8(2) . . ? 

C06 C05 C09 112.9(2) . . ? 

C06 C05 C04 123.3(3) . . ? 

C09 C05 C04 123.7(3) . . ? 

C05 C06 C18 129.8(3) . . ? 

C05 C06 S07 111.2(2) . . ? 

C18 C06 S07 119.0(2) . . ? 

C09 C08 C19 129.7(3) . . ? 

C09 C08 S07 111.2(2) . . ? 

C19 C08 S07 119.0(2) . . ? 

C08 C09 C05 112.1(3) . . ? 

C08 C09 C10 123.7(3) . . ? 

C05 C09 C10 124.1(2) . . ? 

C09 C10 C11 119.3(2) . . ? 

C12 C11 C17 113.5(2) . . ? 

C12 C11 C10 114.9(3) . . ? 

C17 C11 C10 113.5(2) . . ? 

C13 C12 C11 117.8(2) . . ? 

C14 C13 C01 113.1(3) . . ? 

C14 C13 C12 123.6(3) . . ? 

C01 C13 C12 123.3(3) . . ? 

C13 C14 C20 129.3(4) . . ? 

C13 C14 S15 110.4(3) . . ? 

C20 C14 S15 120.2(3) . . ? 

C01 C16 C21 129.9(3) . . ? 

C01 C16 S15 110.6(3) . . ? 

C21 C16 S15 119.5(3) . . ? 

O22 C17 O25 105.4(2) . . ? 

O22 C17 C03 107.7(2) . . ? 

O25 C17 C03 107.7(2) . . ? 

O22 C17 C11 108.4(2) . . ? 

O25 C17 C11 108.9(2) . . ? 

C03 C17 C11 118.0(2) . . ? 

O22 C23 C24 107.7(3) . . ? 

O25 C24 C23 106.7(3) . . ? 

C23 O22 C17 108.8(3) . . ? 

C24 O25 C17 109.2(3) . . ? 

C08 S07 C06 92.52(15) . . ? 

C16 S15 C14 93.03(16) . . ? 

 

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 

 _geom_torsion_site_symmetry_1 

 _geom_torsion_site_symmetry_2 

 _geom_torsion_site_symmetry_3 

 _geom_torsion_site_symmetry_4 

 _geom_torsion_publ_flag 

C16 C01 C02 C03 127.0(3) . . . . ? 

C13 C01 C02 C03 -56.3(4) . . . . ? 

C01 C02 C03 C17 70.8(4) . . . . ? 

C01 C02 C03 C04 -62.7(4) . . . . ? 

C17 C03 C04 C05 -73.1(3) . . . . ? 

C02 C03 C04 C05 60.4(4) . . . . ? 

C03 C04 C05 C06 -129.3(3) . . . . ? 

C03 C04 C05 C09 53.0(4) . . . . ? 

C09 C05 C06 C18 179.9(3) . . . . ? 

C04 C05 C06 C18 2.0(5) . . . . ? 

C09 C05 C06 S07 -0.1(3) . . . . ? 

C04 C05 C06 S07 -177.9(2) . . . . ? 

C19 C08 C09 C05 -179.9(3) . . . . ? 

S07 C08 C09 C05 -0.3(3) . . . . ? 

C19 C08 C09 C10 -3.4(5) . . . . ? 

S07 C08 C09 C10 176.2(2) . . . . ? 

C06 C05 C09 C08 0.2(4) . . . . ? 

C04 C05 C09 C08 178.1(3) . . . . ? 

C06 C05 C09 C10 -176.2(3) . . . . ? 

C04 C05 C09 C10 1.7(4) . . . . ? 

C08 C09 C10 C11 129.3(3) . . . . ? 

C05 C09 C10 C11 -54.6(4) . . . . ? 

C09 C10 C11 C12 -62.8(4) . . . . ? 

C09 C10 C11 C17 70.1(3) . . . . ? 

C17 C11 C12 C13 -74.2(3) . . . . ? 

C10 C11 C12 C13 58.7(4) . . . . ? 

C16 C01 C13 C14 0.7(4) . . . . ? 

C02 C01 C13 C14 -176.3(3) . . . . ? 

C16 C01 C13 C12 179.1(3) . . . . ? 

C02 C01 C13 C12 2.1(5) . . . . ? 

C11 C12 C13 C14 -127.2(3) . . . . ? 

C11 C12 C13 C01 54.6(4) . . . . ? 

C01 C13 C14 C20 178.7(4) . . . . ? 

C12 C13 C14 C20 0.3(6) . . . . ? 

C01 C13 C14 S15 -0.7(4) . . . . ? 

C12 C13 C14 S15 -179.0(2) . . . . ? 

C13 C01 C16 C21 -179.5(4) . . . . ? 

C02 C01 C16 C21 -2.5(6) . . . . ? 

C13 C01 C16 S15 -0.4(4) . . . . ? 

C02 C01 C16 S15 176.6(2) . . . . ? 

C02 C03 C17 O22 58.1(3) . . . . ? 

C04 C03 C17 O22 -168.1(2) . . . . ? 

C02 C03 C17 O25 171.4(2) . . . . ? 

C04 C03 C17 O25 -54.8(3) . . . . ? 

C02 C03 C17 C11 -64.9(3) . . . . ? 

C04 C03 C17 C11 68.9(3) . . . . ? 

C12 C11 C17 O22 -55.2(3) . . . . ? 

C10 C11 C17 O22 171.2(2) . . . . ? 

C12 C11 C17 O25 -169.5(2) . . . . ? 

C10 C11 C17 O25 57.0(3) . . . . ? 

C12 C11 C17 C03 67.5(3) . . . . ? 

C10 C11 C17 C03 -66.1(3) . . . . ? 

O22 C23 C24 O25 3.1(6) . . . . ? 

C24 C23 O22 C17 -11.4(6) . . . . ? 

O25 C17 O22 C23 15.0(4) . . . . ? 

C03 C17 O22 C23 129.8(4) . . . . ? 

C11 C17 O22 C23 -101.5(4) . . . . ? 

C23 C24 O25 C17 6.4(5) . . . . ? 

O22 C17 O25 C24 -13.1(4) . . . . ? 

C03 C17 O25 C24 -127.9(3) . . . . ? 

C11 C17 O25 C24 103.1(3) . . . . ? 

C09 C08 S07 C06 0.2(2) . . . . ? 

C19 C08 S07 C06 179.9(3) . . . . ? 

C05 C06 S07 C08 -0.1(3) . . . . ? 

C18 C06 S07 C08 179.9(3) . . . . ? 

C01 C16 S15 C14 0.0(3) . . . . ? 

C21 C16 S15 C14 179.3(4) . . . . ? 

C13 C14 S15 C16 0.4(3) . . . . ? 

C20 C14 S15 C16 -179.1(3) . . . . ?