# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mq67_tw
_database_code_depnum_ccdc_archive 'CCDC 2295139'
loop_
_audit_author_name
_audit_author_address
'Muhammad Ashfaq'
;University of Sargodha
Pakistan
;
_audit_update_record             
;
2023-09-14 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_absolute_configuration .
_chemical_name_systematic        
;
Methyl 4-((3-(methoxycarbonyl)-1,1-dioxido-4-oxo-2-phenethyl-3,4-dihydro-
2H-benzo[e][1,2]thiazin-3-yl)oxy)-2-phenethyl-2H-benzo[e][1,2]thiazine-3
-carboxylate 1,1-dioxide
;
_chemical_formula_moiety         'C34 H28 N2 O10 S2'
_chemical_formula_sum            'C34 H28 N2 O10 S2'
_chemical_formula_iupac          'C34 H28 N2 O10 S2'
_chemical_formula_weight         688.70

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   8.112(4)
_cell_length_b                   17.079(10)
_cell_length_c                   22.560(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.896(17)
_cell_angle_gamma                90
_cell_volume                     3103(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2668
_cell_measurement_theta_min      1.499
_cell_measurement_theta_max      25.500
_cell_measurement_temperature    296(2)
_exptl_crystal_description       needle
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.901
_exptl_special_details           
;
;


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.60
_diffrn_reflns_number            5573
_diffrn_reflns_av_unetI/netI     0.1679
_diffrn_reflns_av_R_equivalents  0.1482
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.499
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total             5573
_reflns_number_gt                2668
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1920
_refine_ls_R_factor_gt           0.0998
_refine_ls_wR_factor_ref         0.2495
_refine_ls_wR_factor_gt          0.2014
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_number_reflns         5573
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0937P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_abs_structure_details 
;
 Flack x determined using 1376 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   .
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2  (Sheldrick, 2015)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material  
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;


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 0.5490(2) 0.34404(9) 0.39510(9) 0.0398(5) Uani 1 1 d . . . . .
S2 S -0.0223(2) 0.05431(9) 0.26824(9) 0.0424(5) Uani 1 1 d . . . . .
O1 O 0.5327(6) 0.3535(2) 0.3322(2) 0.0527(13) Uani 1 1 d . . . . .
O2 O 0.6896(6) 0.3777(2) 0.4291(2) 0.0578(15) Uani 1 1 d . . . . .
O3 O 0.1084(6) 0.2099(3) 0.4066(2) 0.0494(14) Uani 1 1 d . . . . .
O4 O 0.4181(7) 0.0698(2) 0.4160(2) 0.0558(14) Uani 1 1 d . . . . .
O5 O 0.3832(6) 0.1535(3) 0.4888(2) 0.0517(13) Uani 1 1 d . . . . .
O6 O 0.3951(5) 0.1915(2) 0.3346(2) 0.0375(12) Uani 1 1 d . . . . .
O7 O -0.0267(6) 0.0311(3) 0.3286(2) 0.0559(14) Uani 1 1 d . . . . .
O8 O -0.1365(6) 0.0215(3) 0.2224(2) 0.0577(15) Uani 1 1 d . . . . .
O9 O 0.5880(6) 0.0688(3) 0.3040(2) 0.0583(15) Uani 1 1 d . . . . .
O10 O 0.4371(6) -0.0405(3) 0.2989(2) 0.0548(14) Uani 1 1 d . . . . .
N1 N 0.5416(6) 0.2520(3) 0.4149(2) 0.0341(14) Uani 1 1 d . . . . .
N2 N 0.1645(7) 0.0363(3) 0.2515(2) 0.0391(14) Uani 1 1 d . . . . .
C1 C 0.3716(8) 0.3799(3) 0.4200(3) 0.0352(17) Uani 1 1 d . . . . .
C2 C 0.3656(11) 0.4580(4) 0.4355(3) 0.055(2) Uani 1 1 d . . . . .
H2 H 0.460975 0.488493 0.437032 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2229(11) 0.4901(4) 0.4483(4) 0.062(2) Uani 1 1 d . . . . .
H3 H 0.220940 0.542422 0.459647 0.074 Uiso 1 1 calc R U . . .
C4 C 0.0800(11) 0.4465(4) 0.4449(4) 0.066(2) Uani 1 1 d . . . . .
H4 H -0.020168 0.469722 0.451127 0.079 Uiso 1 1 calc R U . . .
C5 C 0.0872(9) 0.3682(4) 0.4323(3) 0.048(2) Uani 1 1 d . . . . .
H5 H -0.007680 0.337683 0.432150 0.058 Uiso 1 1 calc R U . . .
C6 C 0.2308(9) 0.3346(3) 0.4199(3) 0.0362(17) Uani 1 1 d . . . . .
C7 C 0.2322(9) 0.2496(3) 0.4075(3) 0.0363(17) Uani 1 1 d . . . . .
C8 C 0.3914(8) 0.2083(3) 0.3970(3) 0.0361(17) Uani 1 1 d . . . . .
C9 C 0.7015(8) 0.2099(3) 0.4144(3) 0.0410(18) Uani 1 1 d . . . . .
H9A H 0.782269 0.244769 0.399960 0.049 Uiso 1 1 calc R U . . .
H9B H 0.685532 0.165818 0.387165 0.049 Uiso 1 1 calc R U . . .
C10 C 0.7667(6) 0.1810(3) 0.47547(18) 0.0437(19) Uani 1 1 d G . . . .
C11 C 0.8339(7) 0.1062(3) 0.4819(2) 0.067(3) Uani 1 1 d G . . . .
H11 H 0.838343 0.074698 0.448537 0.081 Uiso 1 1 calc R U . . .
C12 C 0.8945(7) 0.0785(2) 0.5383(3) 0.091(3) Uani 1 1 d G . . . .
H12 H 0.939443 0.028447 0.542604 0.109 Uiso 1 1 calc R U . . .
C13 C 0.8879(7) 0.1256(3) 0.5882(2) 0.078(3) Uani 1 1 d G . . . .
H13 H 0.928378 0.107066 0.625894 0.094 Uiso 1 1 calc R U . . .
C14 C 0.8206(8) 0.2004(3) 0.58173(19) 0.077(3) Uani 1 1 d G . . . .
H14 H 0.816212 0.231935 0.615117 0.092 Uiso 1 1 calc R U . . .
C15 C 0.7601(7) 0.2281(2) 0.5254(2) 0.059(2) Uani 1 1 d G . . . .
H15 H 0.715111 0.278187 0.521050 0.071 Uiso 1 1 calc R U . . .
C16 C 0.3998(9) 0.1329(4) 0.4337(3) 0.0400(18) Uani 1 1 d . . . . .
C17 C 0.3907(13) 0.0913(4) 0.5319(4) 0.089(3) Uani 1 1 d . . . . .
H17A H 0.349442 0.043887 0.512706 0.133 Uiso 1 1 calc R U . . .
H17B H 0.324002 0.104754 0.562821 0.133 Uiso 1 1 calc R U . . .
H17C H 0.503701 0.083759 0.549114 0.133 Uiso 1 1 calc R U . . .
C18 C -0.0288(9) 0.1564(3) 0.2637(3) 0.0403(18) Uani 1 1 d . . . . .
C19 C -0.1754(10) 0.1954(4) 0.2455(3) 0.053(2) Uani 1 1 d . . . . .
H19 H -0.274622 0.168574 0.235629 0.063 Uiso 1 1 calc R U . . .
C20 C -0.1680(12) 0.2753(4) 0.2426(4) 0.067(3) Uani 1 1 d . . . . .
H20 H -0.264397 0.303179 0.230153 0.080 Uiso 1 1 calc R U . . .
C21 C -0.0236(12) 0.3151(4) 0.2575(4) 0.061(2) Uani 1 1 d . . . . .
H21 H -0.022854 0.369481 0.255007 0.073 Uiso 1 1 calc R U . . .
C22 C 0.1207(10) 0.2758(4) 0.2763(3) 0.047(2) Uani 1 1 d . . . . .
H22 H 0.218916 0.303540 0.285941 0.056 Uiso 1 1 calc R U . . .
C23 C 0.1208(8) 0.1952(3) 0.2808(3) 0.0355(17) Uani 1 1 d . . . . .
C24 C 0.2670(8) 0.1507(3) 0.3017(3) 0.0354(17) Uani 1 1 d . . . . .
C25 C 0.2950(8) 0.0774(4) 0.2854(3) 0.0337(16) Uani 1 1 d . . . . .
C26 C 0.1929(9) 0.0114(4) 0.1909(3) 0.049(2) Uani 1 1 d . . . . .
H26A H 0.271375 -0.031662 0.194142 0.059 Uiso 1 1 calc R U . . .
H26B H 0.089150 -0.007734 0.170078 0.059 Uiso 1 1 calc R U . . .
C27 C 0.2566(7) 0.0741(2) 0.1554(2) 0.049(2) Uani 1 1 d G . . . .
C28 C 0.4260(7) 0.0811(3) 0.1523(2) 0.063(2) Uani 1 1 d G . . . .
H28 H 0.499697 0.045987 0.172885 0.076 Uiso 1 1 calc R U . . .
C29 C 0.4854(7) 0.1404(4) 0.1184(3) 0.083(3) Uani 1 1 d G . . . .
H29 H 0.598741 0.145015 0.116297 0.100 Uiso 1 1 calc R U . . .
C30 C 0.3753(10) 0.1928(3) 0.0876(2) 0.090(3) Uani 1 1 d G . . . .
H30 H 0.414960 0.232498 0.064953 0.108 Uiso 1 1 calc R U . . .
C31 C 0.2058(9) 0.1859(3) 0.0908(2) 0.088(3) Uani 1 1 d G . . . .
H31 H 0.132132 0.220953 0.070196 0.106 Uiso 1 1 calc R U . . .
C32 C 0.1465(6) 0.1266(3) 0.1247(3) 0.071(3) Uani 1 1 d G . . . .
H32 H 0.033084 0.121925 0.126784 0.085 Uiso 1 1 calc R U . . .
C33 C 0.4567(9) 0.0374(4) 0.2984(3) 0.0412(18) Uani 1 1 d . . . . .
C34 C 0.5886(10) -0.0837(4) 0.3061(4) 0.068(3) Uani 1 1 d . . . . .
H34A H 0.648631 -0.074123 0.272636 0.101 Uiso 1 1 calc R U . . .
H34B H 0.564541 -0.138604 0.308305 0.101 Uiso 1 1 calc R U . . .
H34C H 0.654689 -0.067540 0.342173 0.101 Uiso 1 1 calc R U . . .


_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 1.418(5) . ?
S1 O1 1.420(5) . ?
S1 N1 1.637(5) . ?
S1 C1 1.719(7) . ?
S2 O8 1.419(5) . ?
S2 O7 1.422(5) . ?
S2 N2 1.635(6) . ?
S2 C18 1.747(6) . ?
O3 C7 1.210(7) . ?
O4 C16 1.165(7) . ?
O5 C16 1.313(8) . ?
O5 C17 1.438(8) . ?
O6 C24 1.389(7) . ?
O6 C8 1.441(7) . ?
O9 C33 1.186(8) . ?
O10 C33 1.341(7) . ?
O10 C34 1.426(8) . ?
N1 C8 1.444(8) . ?
N1 C9 1.485(8) . ?
N2 C25 1.415(7) . ?
N2 C26 1.475(8) . ?
C1 C6 1.380(9) . ?
C1 C2 1.380(8) . ?
C2 C3 1.345(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.358(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.477(8) . ?
C7 C8 1.515(9) . ?
C8 C16 1.529(9) . ?
C9 C10 1.500(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.382(9) . ?
C18 C23 1.397(9) . ?
C19 C20 1.367(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.362(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.440(9) . ?
C24 C25 1.332(8) . ?
C25 C33 1.476(9) . ?
C26 C27 1.468(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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 117.9(3) . . ?
O2 S1 N1 107.2(3) . . ?
O1 S1 N1 112.4(3) . . ?
O2 S1 C1 109.2(3) . . ?
O1 S1 C1 107.7(3) . . ?
N1 S1 C1 101.1(3) . . ?
O8 S2 O7 120.0(3) . . ?
O8 S2 N2 107.4(3) . . ?
O7 S2 N2 107.4(3) . . ?
O8 S2 C18 109.8(3) . . ?
O7 S2 C18 109.3(3) . . ?
N2 S2 C18 101.3(3) . . ?
C16 O5 C17 116.2(6) . . ?
C24 O6 C8 121.3(5) . . ?
C33 O10 C34 114.4(6) . . ?
C8 N1 C9 117.1(5) . . ?
C8 N1 S1 118.5(4) . . ?
C9 N1 S1 113.7(4) . . ?
C25 N2 C26 117.0(5) . . ?
C25 N2 S2 115.8(4) . . ?
C26 N2 S2 121.4(4) . . ?
C6 C1 C2 119.2(7) . . ?
C6 C1 S1 121.7(5) . . ?
C2 C1 S1 118.9(6) . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.7(7) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.0(8) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 121.0(7) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 119.5(6) . . ?
C5 C6 C7 118.8(6) . . ?
C1 C6 C7 121.7(6) . . ?
O3 C7 C6 121.9(6) . . ?
O3 C7 C8 117.2(5) . . ?
C6 C7 C8 120.9(6) . . ?
O6 C8 N1 105.2(5) . . ?
O6 C8 C7 111.4(5) . . ?
N1 C8 C7 114.9(5) . . ?
O6 C8 C16 110.9(5) . . ?
N1 C8 C16 107.6(5) . . ?
C7 C8 C16 106.9(6) . . ?
N1 C9 C10 111.3(5) . . ?
N1 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C9 119.3(4) . . ?
C15 C10 C9 120.7(4) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O4 C16 O5 127.1(6) . . ?
O4 C16 C8 126.3(7) . . ?
O5 C16 C8 106.5(5) . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 122.8(6) . . ?
C19 C18 S2 121.2(5) . . ?
C23 C18 S2 116.0(5) . . ?
C20 C19 C18 117.0(7) . . ?
C20 C19 H19 121.5 . . ?
C18 C19 H19 121.5 . . ?
C21 C20 C19 121.9(8) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 120.6(7) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 120.3(7) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 117.4(6) . . ?
C22 C23 C24 123.0(6) . . ?
C18 C23 C24 119.6(5) . . ?
C25 C24 O6 118.5(6) . . ?
C25 C24 C23 124.5(6) . . ?
O6 C24 C23 116.3(5) . . ?
C24 C25 N2 118.3(6) . . ?
C24 C25 C33 123.8(6) . . ?
N2 C25 C33 117.9(5) . . ?
C27 C26 N2 113.5(5) . . ?
C27 C26 H26A 108.9 . . ?
N2 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
N2 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C26 120.3(5) . . ?
C32 C27 C26 119.7(5) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
O9 C33 O10 123.6(7) . . ?
O9 C33 C25 125.3(6) . . ?
O10 C33 C25 110.9(6) . . ?
O10 C34 H34A 109.5 . . ?
O10 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O10 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
O2 S1 N1 C8 166.6(5) . . . . ?
O1 S1 N1 C8 -62.3(6) . . . . ?
C1 S1 N1 C8 52.3(6) . . . . ?
O2 S1 N1 C9 -49.9(5) . . . . ?
O1 S1 N1 C9 81.2(5) . . . . ?
C1 S1 N1 C9 -164.2(4) . . . . ?
O8 S2 N2 C25 168.0(4) . . . . ?
O7 S2 N2 C25 -61.7(5) . . . . ?
C18 S2 N2 C25 52.9(5) . . . . ?
O8 S2 N2 C26 15.6(6) . . . . ?
O7 S2 N2 C26 145.9(5) . . . . ?
C18 S2 N2 C26 -99.5(5) . . . . ?
O2 S1 C1 C6 -146.2(5) . . . . ?
O1 S1 C1 C6 84.7(6) . . . . ?
N1 S1 C1 C6 -33.4(6) . . . . ?
O2 S1 C1 C2 39.5(6) . . . . ?
O1 S1 C1 C2 -89.6(6) . . . . ?
N1 S1 C1 C2 152.3(5) . . . . ?
C6 C1 C2 C3 -2.3(11) . . . . ?
S1 C1 C2 C3 172.2(6) . . . . ?
C1 C2 C3 C4 -1.5(12) . . . . ?
C2 C3 C4 C5 4.5(12) . . . . ?
C3 C4 C5 C6 -3.7(12) . . . . ?
C4 C5 C6 C1 -0.1(11) . . . . ?
C4 C5 C6 C7 179.0(7) . . . . ?
C2 C1 C6 C5 3.1(10) . . . . ?
S1 C1 C6 C5 -171.2(5) . . . . ?
C2 C1 C6 C7 -175.9(6) . . . . ?
S1 C1 C6 C7 9.8(9) . . . . ?
C5 C6 C7 O3 2.0(10) . . . . ?
C1 C6 C7 O3 -179.0(6) . . . . ?
C5 C6 C7 C8 -176.4(6) . . . . ?
C1 C6 C7 C8 2.6(9) . . . . ?
C24 O6 C8 N1 -179.0(5) . . . . ?
C24 O6 C8 C7 -53.9(7) . . . . ?
C24 O6 C8 C16 65.0(7) . . . . ?
C9 N1 C8 O6 -66.3(6) . . . . ?
S1 N1 C8 O6 76.0(6) . . . . ?
C9 N1 C8 C7 170.8(5) . . . . ?
S1 N1 C8 C7 -46.9(7) . . . . ?
C9 N1 C8 C16 52.0(7) . . . . ?
S1 N1 C8 C16 -165.7(5) . . . . ?
O3 C7 C8 O6 77.3(7) . . . . ?
C6 C7 C8 O6 -104.1(6) . . . . ?
O3 C7 C8 N1 -163.2(6) . . . . ?
C6 C7 C8 N1 15.3(8) . . . . ?
O3 C7 C8 C16 -43.9(8) . . . . ?
C6 C7 C8 C16 134.6(6) . . . . ?
C8 N1 C9 C10 -98.0(6) . . . . ?
S1 N1 C9 C10 118.0(5) . . . . ?
N1 C9 C10 C11 137.5(4) . . . . ?
N1 C9 C10 C15 -42.3(6) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 -179.8(5) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C9 C10 C15 C14 179.8(5) . . . . ?
C17 O5 C16 O4 0.8(11) . . . . ?
C17 O5 C16 C8 -178.8(6) . . . . ?
O6 C8 C16 O4 5.0(10) . . . . ?
N1 C8 C16 O4 -109.5(8) . . . . ?
C7 C8 C16 O4 126.5(8) . . . . ?
O6 C8 C16 O5 -175.4(5) . . . . ?
N1 C8 C16 O5 70.1(7) . . . . ?
C7 C8 C16 O5 -53.8(7) . . . . ?
O8 S2 C18 C19 34.3(7) . . . . ?
O7 S2 C18 C19 -99.2(6) . . . . ?
N2 S2 C18 C19 147.7(6) . . . . ?
O8 S2 C18 C23 -147.2(5) . . . . ?
O7 S2 C18 C23 79.3(6) . . . . ?
N2 S2 C18 C23 -33.8(6) . . . . ?
C23 C18 C19 C20 2.4(11) . . . . ?
S2 C18 C19 C20 -179.2(6) . . . . ?
C18 C19 C20 C21 -0.6(12) . . . . ?
C19 C20 C21 C22 -0.2(13) . . . . ?
C20 C21 C22 C23 -0.7(12) . . . . ?
C21 C22 C23 C18 2.3(10) . . . . ?
C21 C22 C23 C24 -178.3(7) . . . . ?
C19 C18 C23 C22 -3.2(11) . . . . ?
S2 C18 C23 C22 178.3(5) . . . . ?
C19 C18 C23 C24 177.3(7) . . . . ?
S2 C18 C23 C24 -1.1(9) . . . . ?
C8 O6 C24 C25 -108.2(7) . . . . ?
C8 O6 C24 C23 80.3(7) . . . . ?
C22 C23 C24 C25 -151.3(7) . . . . ?
C18 C23 C24 C25 28.1(11) . . . . ?
C22 C23 C24 O6 19.6(10) . . . . ?
C18 C23 C24 O6 -161.0(6) . . . . ?
O6 C24 C25 N2 -179.4(6) . . . . ?
C23 C24 C25 N2 -8.7(10) . . . . ?
O6 C24 C25 C33 -2.1(10) . . . . ?
C23 C24 C25 C33 168.6(6) . . . . ?
C26 N2 C25 C24 117.6(7) . . . . ?
S2 N2 C25 C24 -36.1(8) . . . . ?
C26 N2 C25 C33 -59.9(8) . . . . ?
S2 N2 C25 C33 146.5(5) . . . . ?
C25 N2 C26 C27 -48.9(8) . . . . ?
S2 N2 C26 C27 103.2(6) . . . . ?
N2 C26 C27 C28 96.3(6) . . . . ?
N2 C26 C27 C32 -84.0(6) . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C26 C27 C28 C29 179.7(5) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C26 C27 C32 C31 -179.7(5) . . . . ?
C34 O10 C33 O9 -0.8(10) . . . . ?
C34 O10 C33 C25 174.9(6) . . . . ?
C24 C25 C33 O9 -28.6(12) . . . . ?
N2 C25 C33 O9 148.7(7) . . . . ?
C24 C25 C33 O10 155.7(6) . . . . ?
N2 C25 C33 O10 -27.0(9) . . . . ?

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
C9 H9B O9 0.97 2.56 3.507(8) 166.7 . yes
C19 H19 O9 0.93 2.63 3.273(10) 126.4 1_455 yes
C26 H26A O1 0.97 2.64 3.574(8) 162.8 2_645 yes
C26 H26A O10 0.97 2.58 3.080(9) 112.2 . yes
C26 H26B O8 0.97 2.35 2.851(9) 111.6 . yes

_refine_diff_density_max         0.589
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.160


