# CIF-file generated for XRF19072013a
 
#==============================================================================
data_global
#==============================================================================
 
# 0. AUDIT DETAILS
 
_audit_creation_date                 'Nov 13 14:44:39 2013'
_audit_creation_method               'PLATON <TABLE ACC> option'
_audit_update_record
;
;
 
#===============================================================================
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author_name           # Name of author for correspondence
;
'Dr. Tejender S. Thakur'
;
_publ_contact_author_address        # address of author for correspondence
;
Molecular and Structural Biology Division
CSIR-Central Drug Research Institute
Lucknow 226 021
India
;
_publ_contact_author_email           tejender.thakur@cdri.res.in
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?
 
_publ_requested_journal              'Acta Crystallographica C'
# Publication choise FI, CI or EI for Inorganic
#                    FM, CM or EM for Metal-organic
#                    FO, CO or EO for Organic
_publ_requested_category             FO
_publ_requested_coeditor_name        ?
 
_publ_contact_letter                # Include date of submission
;
Date of submission ?
 
Please consider this CIF submission for publication as a
Regular Structural Paper in Acta Crystallographica C.
;
 
#===============================================================================
 
# 2. PROCESSING SUMMARY (JOURNAL OFFICE 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
;
;
_publ_section_title_footnote
;
;
 
# The loop structure below should contain the names and adresses of all
# authors, in the required order of publication. Repeat as necessary.
 
 
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address

'Kant, Ruchir'
 Molecular and Structural Biology Division
 CSIR-Central Drug Research Institute
 Lucknow 226 021
 India


;
 'Thakur, Tejender S.'
 Molecular and Structural Biology Division
 CSIR-Central Drug Research Institute
 Lucknow 226 021
 India
;
 
#===============================================================================
 
# 4. TEXT
 
_publ_section_synopsis
;
 ?
;
_publ_section_abstract
;
 ?
;
 
# Insert blank lines between paragraphs
 
_publ_section_comment
;
;
_publ_section_exptl_prep
;
 ?
;
_publ_section_exptl_refinement
;
 ?
;
 
# Insert blank lines between references
 
_publ_section_references
;
 Allen, F.H. (2002).
   Acta Cryst. B58, 380-388.
 
 Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C.
   Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R.
   (1999) J. Appl. Cryst. 32, 115-119.
 
 Beurskens, P.T., Beurskens, G., de Gelder, R., García-Granda, S.,
 Gould, R.O., Israel, R. & Smits, J.M.M. (1999) The DIRDIF99 Program System,
   Technical Report of the Crystallography Laboratory,
   University of Nijmegen, The Netherlands.
 
 Boer, J.L. de & Duisenberg, A.J.M. (1984). Acta Cryst. A40, C-410.
 
 Boeyens, J.C.A. (1978). J.Cryst.Mol.Struct. 8, 317-320.
 
 Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358.
 
 Duisenberg, A.J.M. (1992). J. Appl. Cryst. 25, 92-96.
 
 Duisenberg, A.J.M., Kroon-Batenburg, L.M.J. & Schreurs, A.M.M. (2003).
   J. Appl. Cryst. 36, 220-229.
 
 Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft,
   The Netherlands.
 
 Flack, H.D. (1983). Acta Cryst. A39, 876-881.
 
 Hooft, R.W.W. (1998). Collect Software, Nonius B.V., Delft, The Netherlands.
 
 LePage, Y. (1987). J. Appl. Cryst. 20, 264-269.
 
 Mackay, A.L. (1984). Acta Cryst. A40, 165-166.
 
 Meulenaer, J. de & Tompa, H. (1965). Acta Cryst. 19, 1014-1018.
 
 North, A.C.T., Phillips, D.C. & Mathews, F.S. (1968).
  Acta Cryst. A24, 351-359.
 
 Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276,
   Macromolecular Crystallography, Part A, edited by C.W. Carter &
    R.M. Sweet, pp. 307-326. London: Academic Press.
 
 Sheldrick, G.M. (1986). SHELXS86. University of Göttingen, Germany.
 
 Sheldrick, G.M. (1993). SHELXL93. University of Göttingen, Germany.
 
 Sheldrick, G.M. (1997). SHELXS97. University of Göttingen, Germany.
 
 Sheldrick, G.M. (1997). SHELXL97. University of Göttingen, Germany.
 
 Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46, 194-201.
 
 Spek, A.L. (1987). Acta Cryst. C43, 1233-1235.
 
 Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579.
 
 Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66.
 
 Spek, A.L. (1997). HELENA, Program for Datareduction, Utrecht
   University, The Netherlands.
 
 Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
 
 Wilson, A.J.C. (1992). Ed. International Tables for Crystallography,
   Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_acknowledgements
;
;
_publ_section_figure_captions
; View of the title compound with the atom numbering scheme.
Displacement ellipsoids for non-H atoms are drawn at the 50% probability level.
;
 
#===============================================================================
 
data_xrf19072013a
 
#===============================================================================
 
# 5. CHEMICAL DATA
 
_chemical_name_systematic
;
;
_chemical_name_common                ?
_chemical_melting_point              ?
_chemical_formula_moiety
'C17 H16 N2 O2 S'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural         ?
_chemical_formula_sum
'C17 H16 N2 O2 S'
_chemical_formula_iupac              ?
_chemical_formula_weight                312.39
_chemical_compound_source           'see text'
 
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
 S   S    0.1246    0.1234
 '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'
 N   N    0.0061    0.0033
 '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'
 C   C    0.0033    0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
#===============================================================================
 
# 6. CRYSTAL DATA
 
_symmetry_cell_setting               Orthorhombic
_symmetry_space_group_name_Hall      '-P 2ac 2ab'
_symmetry_space_group_name_H-M       'P b c a'
_symmetry_Int_Tables_number                 61
 
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
   1 x,y,z
   2 1/2-x,-y,1/2+z
   3 1/2+x,1/2-y,-z
   4 -x,1/2+y,1/2-z
   5 -x,-y,-z
   6 1/2+x,y,1/2-z
   7 1/2-x,1/2+y,z
   8 x,1/2-y,1/2+z
 
_cell_length_a                          25.116(11)
_cell_length_b                           14.416(7)
_cell_length_c                            8.406(4)
_cell_angle_alpha                               90
_cell_angle_beta                                90
_cell_angle_gamma                               90
_cell_volume                               3044(2)
_cell_formula_units_Z                    8
_cell_measurement_temperature            293(2)
_cell_measurement_reflns_used        3629
_cell_measurement_theta_min          3.2
_cell_measurement_theta_max          25.4
_cell_special_details
;
;
 
_exptl_crystal_description          'Platelet'
_exptl_crystal_colour                'Yellow'
 
_exptl_crystal_size_max                  0.330
_exptl_crystal_size_mid                  0.210
_exptl_crystal_size_min                  0.060
_exptl_crystal_density_meas          ?
_exptl_crystal_density_diffrn            1.363
_exptl_crystal_density_method       'Not Measured'
_exptl_crystal_F_000                      1312
_exptl_absorpt_coefficient_mu            0.221
_exptl_absorpt_correction_type      'Multi-scan'
_exptl_absorpt_process_details     'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min      0.9306
_exptl_absorpt_correction_T_max      0.9868
 
#===============================================================================
 
# 7. EXPERIMENTAL DATA
 
_exptl_special_details
;
;
_diffrn_ambient_temperature             293(2)
_diffrn_source_power                    0.0
_diffrn_source_voltage                  50.0
_diffrn_source_current                  0.6
_diffrn_radiation_wavelength            0.71075
_diffrn_radiation_type                  'Mo K\a'
_diffrn_source                          'MicroMax003_Mo'
_diffrn_radiation_monochromator         'Confocal'
_diffrn_measurement_specimen_support    'Fiber'
_diffrn_detector                        'CCD'
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean        28.5714
_diffrn_measurement_method              'profile data from ω-scans'
 
_diffrn_reflns_number             21951 
_diffrn_reflns_av_R_equivalents   0.0701 
_diffrn_reflns_av_sigmaI/netI     0.0414 
_diffrn_reflns_limit_h_min        -30 
_diffrn_reflns_limit_h_max        30 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          3.24 
_diffrn_reflns_theta_max          25.38 
_reflns_number_total              2781 
_reflns_number_gt                 2481 
_reflns_threshold_expression      >2sigma(I)

_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              25.38 
_diffrn_measured_fraction_theta_full   0.996 
 
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL (Bruker, 1997)'
_computing_publication_material   'PLATON (Spek, 2003)'

#===============================================================================
 
# 8. REFINEMENT DATA
 
_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. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0599P)²+6.4557P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          2781 
_refine_ls_number_parameters      203 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0702 
_refine_ls_R_factor_gt            0.0619 
_refine_ls_wR_factor_ref          0.1509 
_refine_ls_wR_factor_gt           0.1443 
_refine_ls_goodness_of_fit_ref    1.097 
_refine_ls_restrained_S_all       1.097 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
_refine_diff_density_max    0.752 
_refine_diff_density_min   -0.635 
_refine_diff_density_rms    0.078 

 
#===============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
 
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S Uani 0.11671 0.52036 1.02934 1.000 0.0154 . .
O1 O Uani 0.14965 0.60266 1.02376 1.000 0.0199 . .
O2 O Uani 0.10045 0.48953 1.18517 1.000 0.0204 . .
N1 N Uani 0.01030 0.57079 0.72362 1.000 0.0148 . .
N2 N Uani 0.06279 0.52790 0.93097 1.000 0.0165 . .
C1 C Uani 0.02821 0.67552 0.32697 1.000 0.0191 . .
C2 C Uani -0.02350 0.67745 0.27307 1.000 0.0194 . .
C3 C Uani -0.06430 0.64372 0.37055 1.000 0.0182 . .
C4 C Uani -0.05379 0.60850 0.51954 1.000 0.0174 . .
C5 C Uani -0.00102 0.60621 0.57415 1.000 0.0154 . .
C6 C Uani 0.04062 0.64009 0.47804 1.000 0.0154 . .
C7 C Uani 0.06001 0.56627 0.78643 1.000 0.0147 . .
C8 C Uani 0.10231 0.60142 0.68891 1.000 0.0165 . .
C9 C Uani 0.09417 0.63547 0.54055 1.000 0.0164 . .
C10 C Uani 0.15465 0.42846 0.94708 1.000 0.0155 . .
C11 C Uani 0.13995 0.33716 0.97815 1.000 0.0196 . .
C12 C Uani 0.16988 0.26520 0.91553 1.000 0.0214 . .
C13 C Uani 0.21438 0.28229 0.82138 1.000 0.0212 . .
C14 C Uani 0.22803 0.37372 0.78935 1.000 0.0240 . .
C15 C Uani 0.19910 0.44659 0.85271 1.000 0.0210 . .
C16 C Uani 0.24814 0.20316 0.76085 1.000 0.0333 . .
C17 C Uani 0.13968 0.66861 0.44137 1.000 0.0214 . .
H1 H Uiso 0.05535 0.69803 0.26235 1.000 0.0229 . .
H1A H Uiso -0.01561 0.54849 0.78227 1.000 0.0186 . .
H2 H Uiso -0.03128 0.70096 0.17270 1.000 0.0233 . .
H3 H Uiso -0.09923 0.64512 0.33396 1.000 0.0219 . .
H4 H Uiso -0.08133 0.58650 0.58316 1.000 0.0209 . .
H8 H Uiso 0.13680 0.60082 0.72918 1.000 0.0198 . .
H11 H Uiso 0.11024 0.32456 1.04052 1.000 0.0235 . .
H12 H Uiso 0.16004 0.20425 0.93683 1.000 0.0257 . .
H14 H Uiso 0.25710 0.38622 0.72425 1.000 0.0288 . .
H15 H Uiso 0.20927 0.50748 0.83239 1.000 0.0252 . .
H16A H Uiso 0.23301 0.14533 0.79494 1.000 0.0499 . .
H16B H Uiso 0.24928 0.20494 0.64674 1.000 0.0499 . .
H16C H Uiso 0.28359 0.20889 0.80238 1.000 0.0499 . .
H17A H Uiso 0.12655 0.69036 0.34080 1.000 0.0321 . .
H17B H Uiso 0.15758 0.71832 0.49536 1.000 0.0321 . .
H17C H Uiso 0.16416 0.61846 0.42418 1.000 0.0321 . .
 
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
S1 0.0154 0.0173 0.0134 0.0004 -0.0001 0.0005
O1 0.0220 0.0170 0.0207 -0.0016 -0.0026 -0.0026
O2 0.0219 0.0248 0.0146 0.0016 0.0003 0.0017
N1 0.0131 0.0177 0.0138 0.0017 0.0014 0.0006
N2 0.0130 0.0193 0.0172 0.0028 -0.0004 0.0016
C1 0.0230 0.0148 0.0193 0.0014 0.0014 -0.0024
C2 0.0265 0.0154 0.0164 0.0033 -0.0048 -0.0012
C3 0.0197 0.0143 0.0207 0.0001 -0.0039 0.0023
C4 0.0181 0.0156 0.0184 -0.0011 -0.0011 0.0019
C5 0.0196 0.0104 0.0163 -0.0018 -0.0010 0.0030
C6 0.0207 0.0093 0.0160 -0.0020 -0.0010 0.0002
C7 0.0160 0.0125 0.0155 -0.0027 -0.0009 0.0024
C8 0.0148 0.0178 0.0169 -0.0023 0.0000 -0.0006
C9 0.0191 0.0117 0.0183 -0.0055 0.0016 -0.0008
C10 0.0145 0.0190 0.0130 -0.0015 -0.0023 0.0002
C11 0.0161 0.0206 0.0220 0.0014 -0.0023 -0.0013
C12 0.0240 0.0172 0.0229 0.0004 -0.0076 -0.0005
C13 0.0214 0.0276 0.0147 -0.0036 -0.0060 0.0088
C14 0.0162 0.0342 0.0216 0.0034 0.0021 0.0042
C15 0.0188 0.0216 0.0226 0.0046 -0.0006 -0.0005
C16 0.0353 0.0385 0.0260 -0.0084 -0.0044 0.0170
C17 0.0183 0.0271 0.0188 0.0012 -0.0014 -0.0048
 
#===============================================================================
 
# 10. MOLECULAR GEOMETRY
 
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
 
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 S1      O1           1.4472                     .       .                   yes
 S1      O2           1.4423                     .       .                   yes
 S1      N2           1.5904                     .       .                   yes
 S1      C10          1.7724                     .       .                   yes
 N1      C5           1.3857                     .       .                   yes
 N1      C7           1.3571                     .       .                   yes
 N2      C7           1.3368                     .       .                   yes
 N1      H1A          0.8800                     .       .                   no
 C1      C2           1.3759                     .       .                   no
 C1      C6           1.4038                     .       .                   no
 C2      C3           1.3991                     .       .                   no
 C3      C4           1.3769                     .       .                   no
 C4      C5           1.4030                     .       .                   no
 C5      C6           1.4090                     .       .                   no
 C6      C9           1.4455                     .       .                   no
 C7      C8           1.4344                     .       .                   no
 C8      C9           1.3558                     .       .                   no
 C9      C17          1.4932                     .       .                   no
 C10     C15          1.3942                     .       .                   no
 C10     C11          1.3917                     .       .                   no
 C11     C12          1.3850                     .       .                   no
 C12     C13          1.3916                     .       .                   no
 C13     C16          1.5095                     .       .                   no
 C13     C14          1.3884                     .       .                   no
 C14     C15          1.3839                     .       .                   no
 C1      H1           0.9300                     .       .                   no
 C2      H2           0.9300                     .       .                   no
 C3      H3           0.9300                     .       .                   no
 C4      H4           0.9300                     .       .                   no
 C8      H8           0.9300                     .       .                   no
 C11     H11          0.9300                     .       .                   no
 C12     H12          0.9300                     .       .                   no
 C14     H14          0.9300                     .       .                   no
 C15     H15          0.9300                     .       .                   no
 C16     H16A         0.9600                     .       .                   no
 C16     H16B         0.9600                     .       .                   no
 C16     H16C         0.9600                     .       .                   no
 C17     H17A         0.9600                     .       .                   no
 C17     H17B         0.9600                     .       .                   no
 C17     H17C         0.9600                     .       .                   no
 
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O1      S1      O2           116.36             .       .       .           yes
 O1      S1      N2           114.45             .       .       .           yes
 O1      S1      C10          107.03             .       .       .           yes
 O2      S1      N2           104.60             .       .       .           yes
 O2      S1      C10          106.03             .       .       .           yes
 N2      S1      C10          107.82             .       .       .           yes
 C5      N1      C7           124.00             .       .       .           yes
 S1      N2      C7           123.05             .       .       .           yes
 C7      N1      H1A          116.00             .       .       .           no
 C5      N1      H1A          119.00             .       .       .           no
 C2      C1      C6           120.98             .       .       .           no
 C1      C2      C3           119.43             .       .       .           no
 C2      C3      C4           121.37             .       .       .           no
 C3      C4      C5           119.16             .       .       .           no
 N1      C5      C4           119.95             .       .       .           yes
 C4      C5      C6           120.36             .       .       .           no
 N1      C5      C6           119.69             .       .       .           yes
 C1      C6      C9           123.52             .       .       .           no
 C1      C6      C5           118.69             .       .       .           no
 C5      C6      C9           117.80             .       .       .           no
 N1      C7      C8           116.24             .       .       .           yes
 N1      C7      N2           114.94             .       .       .           yes
 N2      C7      C8           128.81             .       .       .           yes
 C7      C8      C9           122.81             .       .       .           no
 C6      C9      C17          119.64             .       .       .           no
 C8      C9      C17          120.93             .       .       .           no
 C6      C9      C8           119.43             .       .       .           no
 C11     C10     C15          119.76             .       .       .           no
 S1      C10     C11          119.41             .       .       .           yes
 S1      C10     C15          120.82             .       .       .           yes
 C10     C11     C12          119.55             .       .       .           no
 C11     C12     C13          121.29             .       .       .           no
 C12     C13     C16          120.60             .       .       .           no
 C12     C13     C14          118.47             .       .       .           no
 C14     C13     C16          120.89             .       .       .           no
 C13     C14     C15          121.09             .       .       .           no
 C10     C15     C14          119.81             .       .       .           no
 C2      C1      H1           120.00             .       .       .           no
 C6      C1      H1           120.00             .       .       .           no
 C1      C2      H2           120.00             .       .       .           no
 C3      C2      H2           120.00             .       .       .           no
 C2      C3      H3           119.00             .       .       .           no
 C4      C3      H3           119.00             .       .       .           no
 C3      C4      H4           120.00             .       .       .           no
 C5      C4      H4           120.00             .       .       .           no
 C7      C8      H8           119.00             .       .       .           no
 C9      C8      H8           119.00             .       .       .           no
 C10     C11     H11          120.00             .       .       .           no
 C12     C11     H11          120.00             .       .       .           no
 C11     C12     H12          119.00             .       .       .           no
 C13     C12     H12          119.00             .       .       .           no
 C13     C14     H14          119.00             .       .       .           no
 C15     C14     H14          119.00             .       .       .           no
 C10     C15     H15          120.00             .       .       .           no
 C14     C15     H15          120.00             .       .       .           no
 C13     C16     H16A         109.00             .       .       .           no
 C13     C16     H16B         109.00             .       .       .           no
 C13     C16     H16C         109.00             .       .       .           no
 H16A    C16     H16B         109.00             .       .       .           no
 H16A    C16     H16C         109.00             .       .       .           no
 H16B    C16     H16C         109.00             .       .       .           no
 C9      C17     H17A         109.00             .       .       .           no
 C9      C17     H17B         109.00             .       .       .           no
 C9      C17     H17C         109.00             .       .       .           no
 H17A    C17     H17B         109.00             .       .       .           no
 H17A    C17     H17C         109.00             .       .       .           no
 H17B    C17     H17C         109.00             .       .       .           no
 
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
 O1      S1      N2      C7            42.28     .       .       .       .   no
 O2      S1      N2      C7           170.78     .       .       .       .   no
 C10     S1      N2      C7           -76.67     .       .       .       .   no
 N2      S1      C10     C15          105.34     .       .       .       .   no
 O2      S1      C10     C11           36.54     .       .       .       .   no
 N2      S1      C10     C11          -75.05     .       .       .       .   no
 O1      S1      C10     C11          161.37     .       .       .       .   no
 O2      S1      C10     C15         -143.07     .       .       .       .   no
 O1      S1      C10     C15          -18.24     .       .       .       .   no
 C5      N1      C7      N2          -178.62     .       .       .       .   no
 C7      N1      C5      C6             0.11     .       .       .       .   no
 C7      N1      C5      C4          -179.65     .       .       .       .   no
 C5      N1      C7      C8             0.33     .       .       .       .   no
 S1      N2      C7      C8             4.30     .       .       .       .   no
 S1      N2      C7      N1          -176.92     .       .       .       .   no
 C6      C1      C2      C3             0.12     .       .       .       .   no
 C2      C1      C6      C5             0.07     .       .       .       .   no
 C2      C1      C6      C9           179.42     .       .       .       .   no
 C1      C2      C3      C4            -0.05     .       .       .       .   no
 C2      C3      C4      C5            -0.21     .       .       .       .   no
 C3      C4      C5      C6             0.40     .       .       .       .   no
 C3      C4      C5      N1          -179.84     .       .       .       .   no
 N1      C5      C6      C1           179.91     .       .       .       .   no
 N1      C5      C6      C9             0.52     .       .       .       .   no
 C4      C5      C6      C9          -179.71     .       .       .       .   no
 C4      C5      C6      C1            -0.33     .       .       .       .   no
 C5      C6      C9      C17          178.63     .       .       .       .   no
 C1      C6      C9      C8           178.99     .       .       .       .   no
 C1      C6      C9      C17           -0.72     .       .       .       .   no
 C5      C6      C9      C8            -1.66     .       .       .       .   no
 N1      C7      C8      C9            -1.54     .       .       .       .   no
 N2      C7      C8      C9           177.23     .       .       .       .   no
 C7      C8      C9      C17         -178.08     .       .       .       .   no
 C7      C8      C9      C6             2.22     .       .       .       .   no
 S1      C10     C11     C12         -179.26     .       .       .       .   no
 C15     C10     C11     C12            0.35     .       .       .       .   no
 S1      C10     C15     C14         -179.81     .       .       .       .   no
 C11     C10     C15     C14            0.58     .       .       .       .   no
 C10     C11     C12     C13           -0.25     .       .       .       .   no
 C11     C12     C13     C14           -0.78     .       .       .       .   no
 C11     C12     C13     C16          176.94     .       .       .       .   no
 C12     C13     C14     C15            1.73     .       .       .       .   no
 C16     C13     C14     C15         -175.98     .       .       .       .   no
 C13     C14     C15     C10           -1.65     .       .       .       .   no
 
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
 S1      H8           2.8200                     .       .                   no
 S1      H1A          3.1500                     .     5_567                 no
 O1      C8           3.0556                     .       .                   no
 O1      C17          3.3786                     .     8_565                 no
 O2      C4           3.0873                     .     5_567                 no
 O2      N1           3.0134                     .     5_567                 no
 O1      H15          2.5900                     .       .                   no
 O1      H14          2.8900                     .     2_565                 no
 O1      H17B         2.6000                     .     8_565                 no
 O1      H8           2.5000                     .       .                   no
 O2      H11          2.6800                     .       .                   no
 O2      H1A          2.2200                     .     5_567                 no
 O2      H4           2.2900                     .     5_567                 no
 N1      O2           3.0134                     .     5_567                 no
 N2      H1A          2.9000                     .     5_567                 no
 C2      C5           3.5835                     .     8_564                 no
 C3      C11          3.5041                     .     5_566                 no
 C3      C7           3.3041                     .     5_566                 no
 C4      O2           3.0873                     .     5_567                 no
 C4      C6           3.5990                     .     5_566                 no
 C4      C5           3.4780                     .     5_566                 no
 C5      C2           3.5835                     .     8_565                 no
 C5      C5           3.3067                     .     5_566                 no
 C5      C4           3.4780                     .     5_566                 no
 C6      C4           3.5990                     .     5_566                 no
 C7      C3           3.3041                     .     5_566                 no
 C8      O1           3.0556                     .       .                   no
 C8      C10          3.5573                     .       .                   no
 C8      C15          3.5758                     .       .                   no
 C10     C8           3.5573                     .       .                   no
 C11     C3           3.5041                     .     5_566                 no
 C12     C16          3.5351                     .     8_555                 no
 C15     C8           3.5758                     .       .                   no
 C16     C12          3.5351                     .     8_554                 no
 C17     O1           3.3786                     .     8_564                 no
 C1      H17A         2.4800                     .       .                   no
 C3      H12          3.0300                     .     4_556                 no
 C3      H11          2.9500                     .     4_556                 no
 C4      H12          3.0300                     .     4_556                 no
 C4      H2           3.0900                     .     8_565                 no
 C5      H2           3.0000                     .     8_565                 no
 C10     H3           2.9400                     .     5_566                 no
 C11     H3           2.8300                     .     5_566                 no
 C11     H2           3.0600                     .     5_566                 no
 C12     H3           3.0400                     .     5_566                 no
 C12     H16B         2.8200                     .     8_555                 no
 C13     H16B         2.8800                     .     8_555                 no
 C14     H17C         2.9400                     .     2_565                 no
 C15     H8           2.9100                     .       .                   no
 C16     H15          3.0800                     .     7_545                 no
 C17     H1           2.6300                     .       .                   no
 C17     H16C         2.8600                     .     2_564                 no
 H1      C17          2.6300                     .       .                   no
 H1      H17A         1.9100                     .       .                   no
 H1A     H4           2.4100                     .       .                   no
 H1A     S1           3.1500                     .     5_567                 no
 H1A     O2           2.2200                     .     5_567                 no
 H1A     N2           2.9000                     .     5_567                 no
 H2      C11          3.0600                     .     5_566                 no
 H2      C4           3.0900                     .     8_564                 no
 H2      C5           3.0000                     .     8_564                 no
 H3      C10          2.9400                     .     5_566                 no
 H3      C11          2.8300                     .     5_566                 no
 H3      C12          3.0400                     .     5_566                 no
 H4      H1A          2.4100                     .       .                   no
 H4      O2           2.2900                     .     5_567                 no
 H8      S1           2.8200                     .       .                   no
 H8      O1           2.5000                     .       .                   no
 H8      C15          2.9100                     .       .                   no
 H8      H15          2.4200                     .       .                   no
 H11     O2           2.6800                     .       .                   no
 H11     C3           2.9500                     .     4_546                 no
 H12     H16A         2.3500                     .       .                   no
 H12     C3           3.0300                     .     4_546                 no
 H12     C4           3.0300                     .     4_546                 no
 H14     O1           2.8900                     .     2_564                 no
 H14     H17C         2.6000                     .     2_565                 no
 H15     O1           2.5900                     .       .                   no
 H15     H8           2.4200                     .       .                   no
 H15     C16          3.0800                     .     7_555                 no
 H15     H16A         2.4800                     .     7_555                 no
 H16A    H12          2.3500                     .       .                   no
 H16A    H15          2.4800                     .     7_545                 no
 H16B    C12          2.8200                     .     8_554                 no
 H16B    C13          2.8800                     .     8_554                 no
 H16C    C17          2.8600                     .     2_565                 no
 H16C    H17B         2.4300                     .     2_565                 no
 H17A    C1           2.4800                     .       .                   no
 H17A    H1           1.9100                     .       .                   no
 H17B    H16C         2.4300                     .     2_564                 no
 H17B    O1           2.6000                     .     8_564                 no
 H17C    C14          2.9400                     .     2_564                 no
 H17C    H14          2.6000                     .     2_564                 no
 
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
N1      H1A     O2          0.8800     2.2200     3.0134     151.00   5_567 yes
C4      H4      O2          0.9300     2.2900     3.0873     144.00   5_567 yes
C8      H8      O1          0.9300     2.5000     3.0556     119.00     .   yes
C15     H15     O1          0.9300     2.5900     2.9448     103.00     .   yes
C17     H17B    O1          0.9600     2.6000     3.3786     138.00   8_564 yes
 
# Loop Mechanism for Extra Tables(s)
 
#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'
 
 
#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?
 
 
#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?
 
 
#
#_geom_table_footnote_A
#;
# ?
#;
 
 
#
#_geom_table_footnote_B
#;
# ?
#;
 
 
#
#_geom_table_footnote_A
#;
# ?
#;
 
 
#
#_geom_table_footnote_B
#;
# ?
#;
 
 
#===END
