# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Stz_SO4
_database_code_depnum_ccdc_archive 'CCDC 2457462'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2026-05-14 deposited with the CCDC.	2026-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H22 N6 O9 S5'
_chemical_formula_weight         626.71

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   11.8192(5)
_cell_length_b                   23.2170(10)
_cell_length_c                   17.7429(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.3690(10)
_cell_angle_gamma                90
_cell_volume                     4868.7(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9972
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.35

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          0.345
_exptl_absorpt_coefficient_mu    0.541
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114379
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.444
_diffrn_reflns_theta_max         24.408
_diffrn_reflns_theta_full        24.408
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8007
_reflns_number_gt                5777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+8.6595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8007
_refine_ls_number_parameters     705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1769
_refine_ls_wR_factor_gt          0.1528
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S10 S -0.03867(7) 0.07722(4) 0.41937(5) 0.0279(2) Uani 1 1 d . . . . .
S9 S 0.19541(9) 0.07354(4) 0.52124(6) 0.0410(3) Uani 1 1 d . . . . .
O15 O -0.1420(2) 0.05099(11) 0.39371(16) 0.0435(7) Uani 1 1 d . . . . .
O16 O -0.0350(2) 0.09843(12) 0.49537(14) 0.0467(7) Uani 1 1 d . . . . .
N11 N 0.0603(2) 0.03238(12) 0.40304(16) 0.0288(7) Uani 1 1 d . . . . .
N12 N 0.0250(2) 0.28262(11) 0.22170(17) 0.0296(7) Uani 1 1 d . . . . .
H12A H 0.093858 0.297403 0.227990 0.044 Uiso 1 1 calc R U . . .
H12B H -0.026637 0.308784 0.234214 0.044 Uiso 1 1 calc R U . . .
H12C H 0.015256 0.272576 0.173681 0.044 Uiso 1 1 calc R U . . .
N10 N 0.2370(3) -0.00518(15) 0.4286(2) 0.0378(8) Uani 1 1 d . . . . .
C32 C 0.0874(3) 0.16532(15) 0.3591(2) 0.0286(8) Uani 1 1 d . . . . .
H32 H 0.146336 0.152421 0.389744 0.034 Uiso 1 1 calc R U . . .
C31 C -0.0161(3) 0.13704(13) 0.35877(18) 0.0235(7) Uani 1 1 d . . . . .
C36 C -0.1043(3) 0.15606(15) 0.31397(19) 0.0278(8) Uani 1 1 d . . . . .
H36 H -0.173007 0.136574 0.313934 0.033 Uiso 1 1 calc R U . . .
C34 C 0.0126(3) 0.23208(13) 0.26946(18) 0.0241(7) Uani 1 1 d . . . . .
C30 C 0.1549(3) 0.03187(14) 0.44440(19) 0.0268(8) Uani 1 1 d . . . . .
C33 C 0.1016(3) 0.21308(15) 0.3132(2) 0.0284(8) Uani 1 1 d . . . . .
H33 H 0.170816 0.232126 0.312039 0.034 Uiso 1 1 calc R U . . .
C35 C -0.0902(3) 0.20399(15) 0.2693(2) 0.0293(8) Uani 1 1 d . . . . .
H35 H -0.149431 0.217290 0.239286 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3315(3) -0.0015(2) 0.4753(2) 0.0466(11) Uani 1 1 d . . . . .
H29 H 0.394357 -0.025316 0.470495 0.056 Uiso 1 1 calc R U . . .
C28 C 0.3234(4) 0.0388(2) 0.5269(3) 0.0493(11) Uani 1 1 d . . . . .
H28 H 0.379685 0.047436 0.561960 0.059 Uiso 1 1 calc R U . . .
S7 S 0.46609(8) 0.16713(4) 0.42433(5) 0.0303(2) Uani 1 1 d . . . . .
S6 S 0.71836(9) 0.18198(4) 0.50444(6) 0.0430(3) Uani 1 1 d . . . . .
O9 O 0.4886(3) 0.14577(12) 0.49875(15) 0.0514(8) Uani 1 1 d . . . . .
O10 O 0.3547(2) 0.18799(12) 0.40746(18) 0.0500(8) Uani 1 1 d . . . . .
N9 N 0.5398(2) -0.03084(11) 0.21471(16) 0.0273(7) Uani 1 1 d . . . . .
H9A H 0.605893 -0.047582 0.224835 0.041 Uiso 1 1 calc R U . . .
H9B H 0.539390 -0.018234 0.167344 0.041 Uiso 1 1 calc R U . . .
H9C H 0.484229 -0.056271 0.220795 0.041 Uiso 1 1 calc R U . . .
N8 N 0.5522(2) 0.21688(12) 0.40210(16) 0.0289(7) Uani 1 1 d . . . . .
N7 N 0.7226(3) 0.26488(15) 0.4130(2) 0.0354(8) Uani 1 1 d . . . . .
C22 C 0.4895(3) 0.10926(14) 0.36079(19) 0.0262(8) Uani 1 1 d . . . . .
C25 C 0.5231(3) 0.01756(13) 0.26576(18) 0.0240(7) Uani 1 1 d . . . . .
C27 C 0.4024(3) 0.09074(15) 0.3147(2) 0.0290(8) Uani 1 1 d . . . . .
H27 H 0.332892 0.109488 0.315664 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4183(3) 0.04442(15) 0.2672(2) 0.0292(8) Uani 1 1 d . . . . .
H26 H 0.359500 0.031388 0.236494 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6535(3) 0.22235(14) 0.43466(19) 0.0281(8) Uani 1 1 d . . . . .
C24 C 0.6108(3) 0.03589(15) 0.3112(2) 0.0298(8) Uani 1 1 d . . . . .
H24 H 0.680884 0.017720 0.309233 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5937(3) 0.08160(15) 0.3597(2) 0.0316(8) Uani 1 1 d . . . . .
H23 H 0.651715 0.093798 0.391525 0.038 Uiso 1 1 calc R U . . .
C20 C 0.8255(3) 0.26708(19) 0.4498(3) 0.0472(11) Uani 1 1 d . . . . .
H20 H 0.880179 0.294998 0.440658 0.057 Uiso 1 1 calc R U . . .
C19 C 0.8378(4) 0.2255(2) 0.4989(3) 0.0507(12) Uani 1 1 d . . . . .
H19 H 0.902964 0.219846 0.527666 0.061 Uiso 1 1 calc R U . . .
S4 S 0.53079(7) 0.08301(4) 0.06245(5) 0.0293(2) Uani 1 1 d . . . . .
S3 S 0.27652(9) 0.06809(4) -0.01302(6) 0.0443(3) Uani 1 1 d . . . . .
O3 O 0.5050(2) 0.10457(11) -0.01195(14) 0.0450(7) Uani 1 1 d . . . . .
O4 O 0.6423(2) 0.06235(12) 0.07817(17) 0.0460(7) Uani 1 1 d . . . . .
N6 N 0.4590(2) 0.28002(11) 0.27404(16) 0.0270(7) Uani 1 1 d . . . . .
H6A H 0.391409 0.295732 0.265673 0.041 Uiso 1 1 calc R U . . .
H6B H 0.512608 0.306309 0.266600 0.041 Uiso 1 1 calc R U . . .
H6C H 0.462915 0.267392 0.321347 0.041 Uiso 1 1 calc R U . . .
N5 N 0.4461(2) 0.03259(12) 0.08623(16) 0.0289(7) Uani 1 1 d . . . . .
N4 N 0.2743(3) -0.01414(14) 0.07967(19) 0.0356(8) Uani 1 1 d . . . . .
C16 C 0.4757(3) 0.23179(13) 0.22231(18) 0.0232(7) Uani 1 1 d . . . . .
C13 C 0.5076(3) 0.14035(13) 0.12675(19) 0.0244(7) Uani 1 1 d . . . . .
C14 C 0.4042(3) 0.16829(14) 0.1278(2) 0.0289(8) Uani 1 1 d . . . . .
H14 H 0.346181 0.156408 0.095794 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5950(3) 0.15834(15) 0.1734(2) 0.0287(8) Uani 1 1 d . . . . .
H18 H 0.664223 0.139314 0.172555 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3871(3) 0.21403(14) 0.1768(2) 0.0290(8) Uani 1 1 d . . . . .
H15 H 0.317310 0.232401 0.178915 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3438(3) 0.02766(14) 0.05555(19) 0.0286(8) Uani 1 1 d . . . . .
C17 C 0.5794(3) 0.20449(15) 0.2212(2) 0.0291(8) Uani 1 1 d . . . . .
H17 H 0.638029 0.217048 0.252315 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1697(4) -0.01551(19) 0.0453(3) 0.0474(11) Uani 1 1 d . . . . .
H11A H 0.114573 -0.042832 0.056107 0.057 Uiso 1 1 calc R U . . .
C10 C 0.1560(4) 0.02585(19) -0.0043(3) 0.0500(12) Uani 1 1 d . . . . .
H10A H 0.089542 0.031860 -0.031524 0.060 Uiso 1 1 calc R U . . .
S2 S 1.03656(8) 0.17191(4) 0.06901(5) 0.0312(2) Uani 1 1 d . . . . .
S1 S 0.80031(10) 0.17664(4) -0.02866(6) 0.0457(3) Uani 1 1 d . . . . .
O1 O 1.0279(3) 0.14972(12) -0.00655(15) 0.0494(8) Uani 1 1 d . . . . .
O2 O 1.1414(2) 0.19757(12) 0.09243(18) 0.0505(8) Uani 1 1 d . . . . .
N3 N 0.9753(2) -0.03292(11) 0.26840(16) 0.0272(7) Uani 1 1 d . . . . .
H3A H 0.905393 -0.046798 0.264161 0.041 Uiso 1 1 calc R U . . .
H3B H 0.988946 -0.023312 0.316167 0.041 Uiso 1 1 calc R U . . .
H3C H 1.024675 -0.059646 0.254008 0.041 Uiso 1 1 calc R U . . .
N2 N 0.9401(2) 0.21773(12) 0.08682(16) 0.0295(7) Uani 1 1 d . . . . .
N1 N 0.7618(3) 0.25521(15) 0.06535(19) 0.0360(8) Uani 1 1 d . . . . .
C7 C 0.9868(3) 0.01788(13) 0.22066(18) 0.0240(7) Uani 1 1 d . . . . .
C9 C 1.1024(3) 0.09458(15) 0.17647(19) 0.0265(8) Uani 1 1 d . . . . .
H9 H 1.170506 0.114647 0.176968 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8976(3) 0.03614(15) 0.17658(19) 0.0277(8) Uani 1 1 d . . . . .
H6 H 0.828783 0.016754 0.177629 0.033 Uiso 1 1 calc R U . . .
C4 C 1.0143(3) 0.11295(14) 0.13092(19) 0.0253(8) Uani 1 1 d . . . . .
C8 C 1.0894(3) 0.04650(14) 0.22120(19) 0.0270(8) Uani 1 1 d . . . . .
H8A H 1.148845 0.033494 0.251310 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9117(3) 0.08390(15) 0.1305(2) 0.0289(8) Uani 1 1 d . . . . .
H5A H 0.852767 0.096349 0.099626 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8439(3) 0.21831(14) 0.04741(19) 0.0280(8) Uani 1 1 d . . . . .
C1 C 0.6713(4) 0.2102(2) -0.0308(3) 0.0554(13) Uani 1 1 d . . . . .
H1A H 0.612929 0.200866 -0.064007 0.066 Uiso 1 1 calc R U . . .
C2 C 0.6654(3) 0.2511(2) 0.0209(3) 0.0506(12) Uani 1 1 d . . . . .
H2A H 0.602603 0.274829 0.026847 0.061 Uiso 1 1 calc R U . . .
S8 S 0.25206(7) 0.38916(4) 0.25870(5) 0.0280(2) Uani 1 1 d . . . . .
O11 O 0.24258(19) 0.32684(11) 0.24683(15) 0.0387(7) Uani 1 1 d . . . . .
O12 O 0.3616(2) 0.40039(12) 0.29705(16) 0.0459(7) Uani 1 1 d . . . . .
O14 O 0.1606(2) 0.40828(13) 0.30712(18) 0.0572(8) Uani 1 1 d . . . . .
O13 O 0.2500(3) 0.41962(15) 0.1878(2) 0.0756(11) Uani 1 1 d . . . . .
S5 S 0.75318(7) 0.36108(4) 0.24993(5) 0.0291(3) Uani 1 1 d . . . . .
O8 O 0.7437(2) 0.42390(11) 0.24625(16) 0.0411(7) Uani 1 1 d . . . . .
O6 O 0.8615(2) 0.34743(12) 0.28818(16) 0.0471(7) Uani 1 1 d . . . . .
O7 O 0.6601(2) 0.33859(13) 0.29514(18) 0.0566(8) Uani 1 1 d . . . . .
O5 O 0.7500(3) 0.33692(15) 0.17498(19) 0.0763(11) Uani 1 1 d . . . . .
O18 O 0.0191(3) 0.39927(16) 0.1442(2) 0.0809(11) Uani 1 1 d G . . . .
H18A H 0.008592 0.382944 0.101857 0.121 Uiso 1 1 d G U . . .
H18B H 0.082899 0.386722 0.159320 0.121 Uiso 1 1 d G U . . .
O17 O 0.5068(3) 0.35115(17) 0.1403(2) 0.0896(12) Uani 1 1 d G . . . .
H17A H 0.492934 0.363196 0.095919 0.134 Uiso 1 1 d G U . . .
H17B H 0.571611 0.364839 0.150923 0.134 Uiso 1 1 d G U . . .
H10 H 0.232(3) -0.0285(14) 0.3900(19) 0.016(9) Uiso 1 1 d . . . . .
H1 H 0.771(3) 0.2799(17) 0.102(2) 0.030(11) Uiso 1 1 d . . . . .
H7 H 0.705(4) 0.286(2) 0.381(3) 0.051(15) Uiso 1 1 d . . . . .
H4 H 0.295(4) -0.040(2) 0.112(3) 0.061(16) Uiso 1 1 d . . . . .


_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
S10 O15 1.436(3) . ?
S10 O16 1.436(3) . ?
S10 N11 1.594(3) . ?
S10 C31 1.778(3) . ?
S9 C28 1.716(4) . ?
S9 C30 1.737(4) . ?
N11 C30 1.334(4) . ?
N12 C34 1.455(4) . ?
N12 H12A 0.8900 . ?
N12 H12B 0.8900 . ?
N12 H12C 0.8900 . ?
N10 C30 1.327(5) . ?
N10 C29 1.389(5) . ?
N10 H10 0.87(3) . ?
C32 C33 1.387(5) . ?
C32 C31 1.388(5) . ?
C32 H32 0.9300 . ?
C31 C36 1.379(5) . ?
C36 C35 1.377(5) . ?
C36 H36 0.9300 . ?
C34 C33 1.377(5) . ?
C34 C35 1.378(5) . ?
C33 H33 0.9300 . ?
C35 H35 0.9300 . ?
C29 C28 1.314(6) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
S7 O10 1.433(3) . ?
S7 O9 1.434(3) . ?
S7 N8 1.591(3) . ?
S7 C22 1.777(3) . ?
S6 C21 1.728(4) . ?
S6 C19 1.739(5) . ?
N9 C25 1.458(4) . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N9 H9C 0.8900 . ?
N8 C21 1.332(4) . ?
N7 C21 1.339(5) . ?
N7 C20 1.378(5) . ?
N7 H7 0.78(4) . ?
C22 C27 1.379(5) . ?
C22 C23 1.389(5) . ?
C25 C24 1.376(5) . ?
C25 C26 1.388(5) . ?
C27 C26 1.380(5) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C24 C23 1.382(5) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C20 C19 1.309(6) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?
S4 O4 1.429(3) . ?
S4 O3 1.442(3) . ?
S4 N5 1.598(3) . ?
S4 C13 1.776(3) . ?
S3 C12 1.727(4) . ?
S3 C10 1.737(5) . ?
N6 C16 1.462(4) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
N5 C12 1.328(4) . ?
N4 C12 1.343(5) . ?
N4 C11 1.376(5) . ?
N4 H4 0.86(5) . ?
C16 C15 1.380(5) . ?
C16 C17 1.381(5) . ?
C13 C18 1.384(5) . ?
C13 C14 1.384(5) . ?
C14 C15 1.388(5) . ?
C14 H14 0.9300 . ?
C18 C17 1.380(5) . ?
C18 H18 0.9300 . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C11 C10 1.312(6) . ?
C11 H11A 0.9300 . ?
C10 H10A 0.9300 . ?
S2 O2 1.434(3) . ?
S2 O1 1.439(3) . ?
S2 N2 1.592(3) . ?
S2 C4 1.776(3) . ?
S1 C1 1.713(5) . ?
S1 C3 1.736(4) . ?
N3 C7 1.459(4) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N2 C3 1.331(4) . ?
N1 C3 1.335(5) . ?
N1 C2 1.385(5) . ?
N1 H1 0.87(4) . ?
C7 C6 1.376(5) . ?
C7 C8 1.383(5) . ?
C9 C8 1.379(5) . ?
C9 C4 1.381(5) . ?
C9 H9 0.9300 . ?
C6 C5 1.388(5) . ?
C6 H6 0.9300 . ?
C4 C5 1.388(5) . ?
C8 H8A 0.9300 . ?
C5 H5A 0.9300 . ?
C1 C2 1.323(7) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
S8 O13 1.444(3) . ?
S8 O14 1.454(3) . ?
S8 O11 1.466(3) . ?
S8 O12 1.482(3) . ?
S5 O5 1.444(3) . ?
S5 O7 1.462(3) . ?
S5 O8 1.464(3) . ?
S5 O6 1.479(3) . ?
O18 H18A 0.8500 . ?
O18 H18B 0.8501 . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8500 . ?

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
O15 S10 O16 117.60(18) . . ?
O15 S10 N11 106.79(16) . . ?
O16 S10 N11 112.16(16) . . ?
O15 S10 C31 105.68(15) . . ?
O16 S10 C31 107.24(16) . . ?
N11 S10 C31 106.69(15) . . ?
C28 S9 C30 91.3(2) . . ?
C30 N11 S10 121.3(3) . . ?
C34 N12 H12A 109.5 . . ?
C34 N12 H12B 109.5 . . ?
H12A N12 H12B 109.5 . . ?
C34 N12 H12C 109.5 . . ?
H12A N12 H12C 109.5 . . ?
H12B N12 H12C 109.5 . . ?
C30 N10 C29 114.9(4) . . ?
C30 N10 H10 121(2) . . ?
C29 N10 H10 124(2) . . ?
C33 C32 C31 119.1(3) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C36 C31 C32 120.9(3) . . ?
C36 C31 S10 118.9(3) . . ?
C32 C31 S10 120.2(3) . . ?
C35 C36 C31 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C33 C34 C35 121.3(3) . . ?
C33 C34 N12 120.5(3) . . ?
C35 C34 N12 118.2(3) . . ?
N10 C30 N11 120.1(3) . . ?
N10 C30 S9 109.2(3) . . ?
N11 C30 S9 130.8(3) . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C28 C29 N10 113.4(4) . . ?
C28 C29 H29 123.3 . . ?
N10 C29 H29 123.3 . . ?
C29 C28 S9 111.3(3) . . ?
C29 C28 H28 124.4 . . ?
S9 C28 H28 124.4 . . ?
O10 S7 O9 118.31(19) . . ?
O10 S7 N8 106.93(17) . . ?
O9 S7 N8 111.36(16) . . ?
O10 S7 C22 105.65(16) . . ?
O9 S7 C22 107.11(17) . . ?
N8 S7 C22 106.80(15) . . ?
C21 S6 C19 90.1(2) . . ?
C25 N9 H9A 109.5 . . ?
C25 N9 H9B 109.5 . . ?
H9A N9 H9B 109.5 . . ?
C25 N9 H9C 109.5 . . ?
H9A N9 H9C 109.5 . . ?
H9B N9 H9C 109.5 . . ?
C21 N8 S7 122.4(3) . . ?
C21 N7 C20 115.4(4) . . ?
C21 N7 H7 121(4) . . ?
C20 N7 H7 124(4) . . ?
C27 C22 C23 120.4(3) . . ?
C27 C22 S7 119.5(3) . . ?
C23 C22 S7 120.0(3) . . ?
C24 C25 C26 121.3(3) . . ?
C24 C25 N9 119.8(3) . . ?
C26 C25 N9 118.8(3) . . ?
C22 C27 C26 120.1(3) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
N8 C21 N7 119.6(3) . . ?
N8 C21 S6 130.7(3) . . ?
N7 C21 S6 109.7(3) . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C19 C20 N7 112.5(4) . . ?
C19 C20 H20 123.8 . . ?
N7 C20 H20 123.8 . . ?
C20 C19 S6 112.3(3) . . ?
C20 C19 H19 123.9 . . ?
S6 C19 H19 123.9 . . ?
O4 S4 O3 118.96(18) . . ?
O4 S4 N5 106.32(17) . . ?
O3 S4 N5 111.53(16) . . ?
O4 S4 C13 105.79(16) . . ?
O3 S4 C13 107.17(16) . . ?
N5 S4 C13 106.26(15) . . ?
C12 S3 C10 90.2(2) . . ?
C16 N6 H6A 109.5 . . ?
C16 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
C16 N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C12 N5 S4 121.7(3) . . ?
C12 N4 C11 115.2(4) . . ?
C12 N4 H4 123(3) . . ?
C11 N4 H4 122(3) . . ?
C15 C16 C17 121.6(3) . . ?
C15 C16 N6 119.4(3) . . ?
C17 C16 N6 118.9(3) . . ?
C18 C13 C14 120.4(3) . . ?
C18 C13 S4 119.5(3) . . ?
C14 C13 S4 120.0(3) . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
N5 C12 N4 119.3(3) . . ?
N5 C12 S3 131.0(3) . . ?
N4 C12 S3 109.7(3) . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C10 C11 N4 112.8(4) . . ?
C10 C11 H11A 123.6 . . ?
N4 C11 H11A 123.6 . . ?
C11 C10 S3 112.0(3) . . ?
C11 C10 H10A 124.0 . . ?
S3 C10 H10A 124.0 . . ?
O2 S2 O1 118.36(19) . . ?
O2 S2 N2 106.46(17) . . ?
O1 S2 N2 112.15(16) . . ?
O2 S2 C4 105.79(16) . . ?
O1 S2 C4 106.87(16) . . ?
N2 S2 C4 106.46(15) . . ?
C1 S1 C3 91.3(2) . . ?
C7 N3 H3A 109.5 . . ?
C7 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C7 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C3 N2 S2 120.9(3) . . ?
C3 N1 C2 114.7(4) . . ?
C3 N1 H1 121(3) . . ?
C2 N1 H1 124(3) . . ?
C6 C7 C8 121.7(3) . . ?
C6 C7 N3 120.4(3) . . ?
C8 C7 N3 118.0(3) . . ?
C8 C9 C4 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C9 C4 C5 120.5(3) . . ?
C9 C4 S2 119.1(3) . . ?
C5 C4 S2 120.3(3) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C6 C5 C4 119.6(3) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
N2 C3 N1 120.1(3) . . ?
N2 C3 S1 130.6(3) . . ?
N1 C3 S1 109.3(3) . . ?
C2 C1 S1 111.3(3) . . ?
C2 C1 H1A 124.4 . . ?
S1 C1 H1A 124.4 . . ?
C1 C2 N1 113.4(4) . . ?
C1 C2 H2A 123.3 . . ?
N1 C2 H2A 123.3 . . ?
O13 S8 O14 110.9(2) . . ?
O13 S8 O11 110.9(2) . . ?
O14 S8 O11 109.24(17) . . ?
O13 S8 O12 108.88(19) . . ?
O14 S8 O12 109.00(18) . . ?
O11 S8 O12 107.77(15) . . ?
O5 S5 O7 110.6(2) . . ?
O5 S5 O8 110.2(2) . . ?
O7 S5 O8 108.80(17) . . ?
O5 S5 O6 110.89(19) . . ?
O7 S5 O6 108.89(17) . . ?
O8 S5 O6 107.45(15) . . ?
H18A O18 H18B 104.5 . . ?
H17A O17 H17B 104.5 . . ?

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
O15 S10 N11 C30 -153.0(3) . . . . ?
O16 S10 N11 C30 -22.8(3) . . . . ?
C31 S10 N11 C30 94.3(3) . . . . ?
C33 C32 C31 C36 -0.4(5) . . . . ?
C33 C32 C31 S10 -177.8(3) . . . . ?
O15 S10 C31 C36 14.8(3) . . . . ?
O16 S10 C31 C36 -111.5(3) . . . . ?
N11 S10 C31 C36 128.2(3) . . . . ?
O15 S10 C31 C32 -167.8(3) . . . . ?
O16 S10 C31 C32 65.9(3) . . . . ?
N11 S10 C31 C32 -54.4(3) . . . . ?
C32 C31 C36 C35 -0.5(5) . . . . ?
S10 C31 C36 C35 176.9(3) . . . . ?
C29 N10 C30 N11 179.8(3) . . . . ?
C29 N10 C30 S9 -0.3(4) . . . . ?
S10 N11 C30 N10 -178.7(3) . . . . ?
S10 N11 C30 S9 1.4(5) . . . . ?
C28 S9 C30 N10 0.8(3) . . . . ?
C28 S9 C30 N11 -179.2(3) . . . . ?
C35 C34 C33 C32 -1.1(5) . . . . ?
N12 C34 C33 C32 179.1(3) . . . . ?
C31 C32 C33 C34 1.2(5) . . . . ?
C31 C36 C35 C34 0.6(5) . . . . ?
C33 C34 C35 C36 0.2(5) . . . . ?
N12 C34 C35 C36 -180.0(3) . . . . ?
C30 N10 C29 C28 -0.7(5) . . . . ?
N10 C29 C28 S9 1.3(5) . . . . ?
C30 S9 C28 C29 -1.2(3) . . . . ?
O10 S7 N8 C21 153.8(3) . . . . ?
O9 S7 N8 C21 23.2(3) . . . . ?
C22 S7 N8 C21 -93.5(3) . . . . ?
O10 S7 C22 C27 -6.1(3) . . . . ?
O9 S7 C22 C27 120.9(3) . . . . ?
N8 S7 C22 C27 -119.7(3) . . . . ?
O10 S7 C22 C23 176.3(3) . . . . ?
O9 S7 C22 C23 -56.8(3) . . . . ?
N8 S7 C22 C23 62.7(3) . . . . ?
C23 C22 C27 C26 0.1(5) . . . . ?
S7 C22 C27 C26 -177.5(3) . . . . ?
C22 C27 C26 C25 -0.9(5) . . . . ?
C24 C25 C26 C27 0.6(5) . . . . ?
N9 C25 C26 C27 -179.2(3) . . . . ?
S7 N8 C21 N7 179.4(3) . . . . ?
S7 N8 C21 S6 -0.2(5) . . . . ?
C20 N7 C21 N8 -180.0(3) . . . . ?
C20 N7 C21 S6 -0.3(4) . . . . ?
C19 S6 C21 N8 179.0(4) . . . . ?
C19 S6 C21 N7 -0.7(3) . . . . ?
C26 C25 C24 C23 0.7(5) . . . . ?
N9 C25 C24 C23 -179.6(3) . . . . ?
C25 C24 C23 C22 -1.5(5) . . . . ?
C27 C22 C23 C24 1.2(5) . . . . ?
S7 C22 C23 C24 178.8(3) . . . . ?
C21 N7 C20 C19 1.5(5) . . . . ?
N7 C20 C19 S6 -2.0(5) . . . . ?
C21 S6 C19 C20 1.5(3) . . . . ?
O4 S4 N5 C12 -155.0(3) . . . . ?
O3 S4 N5 C12 -23.9(3) . . . . ?
C13 S4 N5 C12 92.6(3) . . . . ?
O4 S4 C13 C18 5.2(3) . . . . ?
O3 S4 C13 C18 -122.7(3) . . . . ?
N5 S4 C13 C18 117.9(3) . . . . ?
O4 S4 C13 C14 -177.5(3) . . . . ?
O3 S4 C13 C14 54.6(3) . . . . ?
N5 S4 C13 C14 -64.7(3) . . . . ?
C18 C13 C14 C15 -1.0(5) . . . . ?
S4 C13 C14 C15 -178.4(3) . . . . ?
C14 C13 C18 C17 -0.2(5) . . . . ?
S4 C13 C18 C17 177.2(3) . . . . ?
C17 C16 C15 C14 -1.3(5) . . . . ?
N6 C16 C15 C14 179.9(3) . . . . ?
C13 C14 C15 C16 1.7(5) . . . . ?
S4 N5 C12 N4 -177.4(2) . . . . ?
S4 N5 C12 S3 1.1(5) . . . . ?
C11 N4 C12 N5 179.2(3) . . . . ?
C11 N4 C12 S3 0.4(4) . . . . ?
C10 S3 C12 N5 -178.1(3) . . . . ?
C10 S3 C12 N4 0.5(3) . . . . ?
C13 C18 C17 C16 0.7(5) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
N6 C16 C17 C18 178.9(3) . . . . ?
C12 N4 C11 C10 -1.5(5) . . . . ?
N4 C11 C10 S3 1.9(5) . . . . ?
C12 S3 C10 C11 -1.4(3) . . . . ?
O2 S2 N2 C3 153.4(3) . . . . ?
O1 S2 N2 C3 22.5(3) . . . . ?
C4 S2 N2 C3 -94.0(3) . . . . ?
C8 C7 C6 C5 1.2(5) . . . . ?
N3 C7 C6 C5 -178.7(3) . . . . ?
C8 C9 C4 C5 1.0(5) . . . . ?
C8 C9 C4 S2 -175.6(3) . . . . ?
O2 S2 C4 C9 -12.8(3) . . . . ?
O1 S2 C4 C9 114.2(3) . . . . ?
N2 S2 C4 C9 -125.8(3) . . . . ?
O2 S2 C4 C5 170.6(3) . . . . ?
O1 S2 C4 C5 -62.5(3) . . . . ?
N2 S2 C4 C5 57.6(3) . . . . ?
C4 C9 C8 C7 -1.2(5) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
N3 C7 C8 C9 179.9(3) . . . . ?
C7 C6 C5 C4 -1.3(5) . . . . ?
C9 C4 C5 C6 0.2(5) . . . . ?
S2 C4 C5 C6 176.8(3) . . . . ?
S2 N2 C3 N1 176.8(3) . . . . ?
S2 N2 C3 S1 -2.6(5) . . . . ?
C2 N1 C3 N2 -179.2(3) . . . . ?
C2 N1 C3 S1 0.4(4) . . . . ?
C1 S1 C3 N2 178.1(3) . . . . ?
C1 S1 C3 N1 -1.4(3) . . . . ?
C3 S1 C1 C2 2.2(3) . . . . ?
S1 C1 C2 N1 -2.4(5) . . . . ?
C3 N1 C2 C1 1.3(5) . . . . ?

_refine_diff_density_max         1.058
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.080

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Stz_OMe
_database_code_depnum_ccdc_archive 'CCDC 2525154'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2026-05-14 deposited with the CCDC.	2026-06-15 downloaded from the CCDC.
;
_audit_creation_date             2026-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H10 N3 O2 S2, C H3 O4 S'
_chemical_formula_sum            'C10 H13 N3 O6 S3'
_chemical_formula_weight         367.41
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1758(8)
_cell_length_b                   9.2396(9)
_cell_length_c                   10.2619(10)
_cell_angle_alpha                100.1730(10)
_cell_angle_beta                 93.6970(10)
_cell_angle_gamma                105.5240(10)
_cell_volume                     730.05(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9802
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1365 before and 0.0407 after correction.
The Ratio of minimum to maximum transmission is 0.9274.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.589
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          0.393
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14616
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.143
_diffrn_reflns_theta_max         25.143
_diffrn_reflns_theta_min         3.108
_diffrn_ambient_temperature      297.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2398
_reflns_number_total             2599
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+0.6787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0925
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C3(H3A), C9(H9), C8(H8)
1.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.28638(6) 0.76534(6) 0.09754(5) 0.02806(16) Uani 1 1 d . . . . .
S3 S 0.01598(7) 0.29034(7) 0.38678(6) 0.03573(17) Uani 1 1 d . . . . .
S2 S 0.49177(8) 1.09367(7) 0.28771(6) 0.03869(18) Uani 1 1 d . . . . .
O2 O 0.3349(2) 0.88372(19) 0.02253(16) 0.0385(4) Uani 1 1 d . . . . .
O1 O 0.15182(19) 0.62909(19) 0.03575(17) 0.0408(4) Uani 1 1 d . . . . .
O4 O -0.1446(2) 0.3044(2) 0.33067(19) 0.0498(5) Uani 1 1 d . . . . .
O5 O 0.0046(2) 0.2321(2) 0.50813(18) 0.0521(5) Uani 1 1 d . . . . .
N1 N 0.9044(2) 0.5679(2) 0.2296(2) 0.0358(4) Uani 1 1 d . . . . .
H1A H 0.957056 0.554002 0.157092 0.054 Uiso 1 1 calc R U . . .
H1B H 0.873594 0.480512 0.258883 0.054 Uiso 1 1 calc R U . . .
H1C H 0.974977 0.640219 0.292702 0.054 Uiso 1 1 calc R U . . .
N3 N 0.2681(3) 0.9989(2) 0.43433(19) 0.0360(4) Uani 1 1 d . . . . .
N2 N 0.2257(2) 0.8223(2) 0.23713(18) 0.0316(4) Uani 1 1 d . . . . .
O3 O 0.1542(3) 0.4218(2) 0.3901(2) 0.0650(6) Uani 1 1 d . . . . .
O6 O 0.0503(3) 0.1489(2) 0.29030(19) 0.0599(5) Uani 1 1 d . . . . .
C1 C 0.7528(3) 0.6152(2) 0.1968(2) 0.0277(4) Uani 1 1 d . . . . .
C6 C 0.4703(2) 0.7056(2) 0.1344(2) 0.0262(4) Uani 1 1 d . . . . .
C5 C 0.6281(3) 0.7880(3) 0.1083(2) 0.0364(5) Uani 1 1 d . . . . .
H5 H 0.638497 0.873183 0.069475 0.044 Uiso 1 1 calc R U . . .
C4 C 0.7706(3) 0.7417(3) 0.1408(2) 0.0377(5) Uani 1 1 d . . . . .
H4 H 0.877991 0.796414 0.124628 0.045 Uiso 1 1 calc R U . . .
C2 C 0.5961(3) 0.5336(3) 0.2234(3) 0.0389(5) Uani 1 1 d . . . . .
H2 H 0.586270 0.448110 0.261745 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3128(3) 0.9560(2) 0.3142(2) 0.0293(4) Uani 1 1 d . . . . .
C3 C 0.4536(3) 0.5793(3) 0.1927(3) 0.0385(5) Uani 1 1 d . . . . .
H3A H 0.346914 0.525557 0.211027 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3688(3) 1.1380(3) 0.5065(2) 0.0428(6) Uani 1 1 d . . . . .
H9 H 0.349329 1.181492 0.590791 0.051 Uiso 1 1 calc R U . . .
C8 C 0.4962(3) 1.2036(3) 0.4437(2) 0.0444(6) Uani 1 1 d . . . . .
H8 H 0.577486 1.296648 0.478919 0.053 Uiso 1 1 calc R U . . .
C10 C 0.0696(5) 0.1620(4) 0.1575(3) 0.0676(9) Uani 1 1 d . . . . .
H10A H -0.036920 0.163570 0.113396 0.101 Uiso 1 1 calc R U . . .
H10B H 0.103186 0.076193 0.112401 0.101 Uiso 1 1 calc R U . . .
H10C H 0.155813 0.255360 0.155836 0.101 Uiso 1 1 calc R U . . .
H3 H 0.184(4) 0.941(3) 0.460(3) 0.041(7) Uiso 1 1 d . . . . .


_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
S1 O2 1.4320(16) . ?
S1 O1 1.4436(16) . ?
S1 N2 1.5939(18) . ?
S1 C6 1.775(2) . ?
S3 O4 1.4461(18) . ?
S3 O5 1.4401(18) . ?
S3 O3 1.414(2) . ?
S3 O6 1.595(2) . ?
S2 C7 1.735(2) . ?
S2 C8 1.730(2) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C1 1.459(3) . ?
N3 C7 1.332(3) . ?
N3 C9 1.377(3) . ?
N3 H3 0.84(3) . ?
N2 C7 1.330(3) . ?
O6 C10 1.405(3) . ?
C1 C4 1.370(3) . ?
C1 C2 1.372(3) . ?
C6 C5 1.381(3) . ?
C6 C3 1.382(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(3) . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C3 H3A 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.324(4) . ?
C8 H8 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
O2 S1 O1 117.55(10) . . ?
O2 S1 N2 113.23(10) . . ?
O2 S1 C6 107.49(9) . . ?
O1 S1 N2 104.57(10) . . ?
O1 S1 C6 106.89(10) . . ?
N2 S1 C6 106.46(9) . . ?
O4 S3 O6 105.61(12) . . ?
O5 S3 O4 113.54(11) . . ?
O5 S3 O6 99.60(11) . . ?
O3 S3 O4 112.75(12) . . ?
O3 S3 O5 115.53(13) . . ?
O3 S3 O6 108.30(13) . . ?
C8 S2 C7 90.74(12) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
C7 N3 C9 115.2(2) . . ?
C7 N3 H3 118.8(19) . . ?
C9 N3 H3 126.0(19) . . ?
C7 N2 S1 120.21(15) . . ?
C10 O6 S3 117.15(19) . . ?
C4 C1 N1 118.90(18) . . ?
C4 C1 C2 121.3(2) . . ?
C2 C1 N1 119.76(19) . . ?
C5 C6 S1 119.84(16) . . ?
C5 C6 C3 120.95(19) . . ?
C3 C6 S1 119.18(16) . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C4 119.0(2) . . ?
C4 C5 H5 120.5 . . ?
C1 C4 C5 119.77(19) . . ?
C1 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
N3 C7 S2 109.64(17) . . ?
N2 C7 S2 130.27(16) . . ?
N2 C7 N3 120.1(2) . . ?
C6 C3 H3A 120.2 . . ?
C2 C3 C6 119.5(2) . . ?
C2 C3 H3A 120.2 . . ?
N3 C9 H9 123.4 . . ?
C8 C9 N3 113.2(2) . . ?
C8 C9 H9 123.4 . . ?
S2 C8 H8 124.4 . . ?
C9 C8 S2 111.20(19) . . ?
C9 C8 H8 124.4 . . ?
O6 C10 H10A 109.5 . . ?
O6 C10 H10B 109.5 . . ?
O6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

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
S1 N2 C7 S2 2.0(3) . . . . ?
S1 N2 C7 N3 -175.85(15) . . . . ?
S1 C6 C5 C4 178.44(18) . . . . ?
S1 C6 C3 C2 -179.07(18) . . . . ?
O2 S1 N2 C7 -43.75(19) . . . . ?
O2 S1 C6 C5 9.5(2) . . . . ?
O2 S1 C6 C3 -172.35(18) . . . . ?
O1 S1 N2 C7 -172.92(16) . . . . ?
O1 S1 C6 C5 136.55(18) . . . . ?
O1 S1 C6 C3 -45.3(2) . . . . ?
O4 S3 O6 C10 62.1(3) . . . . ?
O5 S3 O6 C10 -180.0(2) . . . . ?
N1 C1 C4 C5 179.7(2) . . . . ?
N1 C1 C2 C3 179.7(2) . . . . ?
N3 C9 C8 S2 1.4(3) . . . . ?
N2 S1 C6 C5 -112.12(19) . . . . ?
N2 S1 C6 C3 66.0(2) . . . . ?
O3 S3 O6 C10 -58.9(3) . . . . ?
C1 C2 C3 C6 0.7(4) . . . . ?
C6 S1 N2 C7 74.14(18) . . . . ?
C6 C5 C4 C1 0.6(4) . . . . ?
C5 C6 C3 C2 -0.9(4) . . . . ?
C4 C1 C2 C3 0.3(4) . . . . ?
C2 C1 C4 C5 -0.9(4) . . . . ?
C7 S2 C8 C9 -0.8(2) . . . . ?
C7 N3 C9 C8 -1.4(3) . . . . ?
C3 C6 C5 C4 0.3(3) . . . . ?
C9 N3 C7 S2 0.7(2) . . . . ?
C9 N3 C7 N2 178.92(19) . . . . ?
C8 S2 C7 N3 0.07(17) . . . . ?
C8 S2 C7 N2 -177.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
