# 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_mqf53uos_0m
_database_code_depnum_ccdc_archive 'CCDC 2295137'
loop_
_audit_author_name
_audit_author_address
'Muhammad Ashfaq'
;University of Sargodha
Pakistan
;
_audit_update_record             
;
2023-09-15 deposited with the CCDC.	2024-05-20 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)-2-methyl-1,1-dioxido-4-oxo-3,4-dihydro-2H-benzo[e][1,2]thiazin-3-yl)oxy)-2-methyl-2H-benzo[e][1,2]thiazine-3-carboxylate1,1-dioxide'
_chemical_formula_moiety         'C22 H20 N2 O10 S2'
_chemical_formula_sum            'C22 H20 N2 O10 S2'
_chemical_formula_iupac          'C22 H20 N2 O10 S2'
_chemical_formula_weight         536.52

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.1249(17)
_cell_length_b                   12.094(2)
_cell_length_c                   10.995(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.971(11)
_cell_angle_gamma                90
_cell_volume                     1147.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3805
_cell_measurement_theta_min      2.583
_cell_measurement_theta_max      28.034
_cell_measurement_temperature    296(2)
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556
_exptl_absorpt_coefficient_mu    0.295
_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            7722
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.583
_diffrn_reflns_theta_max         28.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_max     0.804
_reflns_Friedel_fraction_full    0.897
_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             5003
_reflns_number_gt                3805
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_number_reflns         5003
_refine_ls_number_parameters     329
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+0.0131P] 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   -0.10(7)
_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 0.00665(15) 0.48042(10) 0.34497(12) 0.0409(3) Uani 1 1 d . . . . .
S2 S 0.32509(14) 0.50302(10) 1.04235(11) 0.0382(3) Uani 1 1 d . . . . .
O1 O 0.0348(5) 0.3491(3) 0.7032(4) 0.0484(10) Uani 1 1 d . . . . .
O2 O -0.0200(5) 0.5849(3) 0.3942(4) 0.0542(11) Uani 1 1 d . . . . .
O3 O 0.0128(5) 0.4761(4) 0.2183(3) 0.0607(11) Uani 1 1 d . . . . .
O4 O 0.2637(4) 0.2246(3) 0.5356(3) 0.0467(10) Uani 1 1 d . . . . .
O5 O 0.3900(6) 0.2990(3) 0.7223(4) 0.0840(19) Uani 1 1 d . . . . .
O6 O 0.2998(4) 0.3870(3) 1.0286(4) 0.0511(10) Uani 1 1 d . . . . .
O7 O 0.3686(5) 0.5507(4) 1.1671(4) 0.0563(12) Uani 1 1 d . . . . .
O8 O 0.6652(4) 0.4312(3) 0.8955(4) 0.0470(10) Uani 1 1 d . . . . .
O9 O 0.5688(4) 0.5109(4) 0.7035(4) 0.0654(12) Uani 1 1 d . . . . .
O10 O 0.2415(3) 0.5021(2) 0.6379(3) 0.0311(7) Uani 1 1 d . . . . .
N1 N 0.1651(5) 0.4201(3) 0.4386(4) 0.0328(9) Uani 1 1 d . . . . .
N2 N 0.4599(4) 0.5348(3) 0.9805(4) 0.0364(10) Uani 1 1 d . . . . .
C1 C -0.1327(6) 0.3878(4) 0.3626(5) 0.0389(12) Uani 1 1 d . . . . .
C2 C -0.2647(6) 0.3681(5) 0.2583(6) 0.0513(16) Uani 1 1 d . . . . .
H2 H -0.276584 0.398683 0.178093 0.062 Uiso 1 1 calc R U . . .
C3 C -0.3772(7) 0.3019(5) 0.2777(7) 0.0592(19) Uani 1 1 d . . . . .
H3 H -0.467009 0.287778 0.209401 0.071 Uiso 1 1 calc R U . . .
C4 C -0.3604(7) 0.2566(5) 0.3939(7) 0.0566(18) Uani 1 1 d . . . . .
H4 H -0.437516 0.210759 0.403817 0.068 Uiso 1 1 calc R U . . .
C5 C -0.2300(6) 0.2779(4) 0.4979(6) 0.0472(15) Uani 1 1 d . . . . .
H5 H -0.220324 0.247784 0.577941 0.057 Uiso 1 1 calc R U . . .
C6 C -0.1137(5) 0.3441(4) 0.4824(5) 0.0338(11) Uani 1 1 d . . . . .
C7 C 0.0294(6) 0.3647(4) 0.5944(5) 0.0335(11) Uani 1 1 d . . . . .
C8 C 0.1802(6) 0.4019(4) 0.5701(4) 0.0314(11) Uani 1 1 d . . . . .
C9 C 0.2939(6) 0.3040(4) 0.6208(5) 0.0343(11) Uani 1 1 d . . . . .
C10 C 0.3572(7) 0.1262(5) 0.5697(6) 0.0563(17) Uani 1 1 d . . . . .
H10A H 0.464705 0.146421 0.602408 0.084 Uiso 1 1 calc R U . . .
H10B H 0.339649 0.080401 0.495035 0.084 Uiso 1 1 calc R U . . .
H10C H 0.329596 0.086245 0.634538 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3075(6) 0.4470(5) 0.4098(5) 0.0491(14) Uani 1 1 d . . . . .
H11A H 0.369572 0.381606 0.417919 0.074 Uiso 1 1 calc R U . . .
H11B H 0.364952 0.502098 0.469100 0.074 Uiso 1 1 calc R U . . .
H11C H 0.280938 0.474909 0.323606 0.074 Uiso 1 1 calc R U . . .
C12 C 0.1654(6) 0.5721(4) 0.9383(5) 0.0341(12) Uani 1 1 d . . . . .
C13 C 0.0622(6) 0.6281(4) 0.9822(5) 0.0397(13) Uani 1 1 d . . . . .
H13 H 0.075224 0.629941 1.069630 0.048 Uiso 1 1 calc R U . . .
C14 C -0.0612(7) 0.6818(4) 0.8953(6) 0.0476(15) Uani 1 1 d . . . . .
H14 H -0.131721 0.720622 0.923946 0.057 Uiso 1 1 calc R U . . .
C15 C -0.0795(6) 0.6776(4) 0.7653(6) 0.0439(14) Uani 1 1 d . . . . .
H15 H -0.163135 0.713494 0.706829 0.053 Uiso 1 1 calc R U . . .
C16 C 0.0236(6) 0.6216(4) 0.7220(5) 0.0376(12) Uani 1 1 d . . . . .
H16 H 0.008623 0.618633 0.634227 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1513(5) 0.5686(4) 0.8082(5) 0.0293(11) Uani 1 1 d . . . . .
C18 C 0.2752(5) 0.5211(4) 0.7675(4) 0.0280(10) Uani 1 1 d . . . . .
C19 C 0.4232(5) 0.5137(4) 0.8476(5) 0.0323(10) Uani 1 1 d . . . . .
C20 C 0.5569(6) 0.4854(5) 0.8040(5) 0.0410(12) Uani 1 1 d . . . . .
C21 C 0.7979(7) 0.3926(5) 0.8632(7) 0.0617(18) Uani 1 1 d . . . . .
H21A H 0.775549 0.321209 0.823224 0.093 Uiso 1 1 calc R U . . .
H21B H 0.885828 0.387056 0.940108 0.093 Uiso 1 1 calc R U . . .
H21C H 0.820394 0.443748 0.804969 0.093 Uiso 1 1 calc R U . . .
C22 C 0.5680(8) 0.6268(5) 1.0367(6) 0.0588(18) Uani 1 1 d . . . . .
H22A H 0.654967 0.623146 1.005786 0.088 Uiso 1 1 calc R U . . .
H22B H 0.603702 0.620668 1.128712 0.088 Uiso 1 1 calc R U . . .
H22C H 0.515457 0.696043 1.011857 0.088 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 O3 1.413(4) . ?
S1 O2 1.426(4) . ?
S1 N1 1.648(4) . ?
S1 C1 1.752(5) . ?
S2 O7 1.420(4) . ?
S2 O6 1.422(4) . ?
S2 N2 1.633(4) . ?
S2 C12 1.745(5) . ?
O1 C7 1.197(6) . ?
O4 C9 1.307(6) . ?
O4 C10 1.441(6) . ?
O5 C9 1.176(6) . ?
O8 C20 1.331(6) . ?
O8 C21 1.446(7) . ?
O9 C20 1.185(6) . ?
O10 C18 1.375(5) . ?
O10 C8 1.437(5) . ?
N1 C8 1.424(6) . ?
N1 C11 1.470(7) . ?
N2 C19 1.412(6) . ?
N2 C22 1.482(6) . ?
C1 C6 1.376(7) . ?
C1 C2 1.387(7) . ?
C2 C3 1.372(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.351(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.497(6) . ?
C7 C8 1.551(7) . ?
C8 C9 1.554(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.369(7) . ?
C12 C17 1.394(7) . ?
C13 C14 1.379(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.463(7) . ?
C18 C19 1.354(6) . ?
C19 C20 1.489(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
O3 S1 O2 118.2(3) . . ?
O3 S1 N1 106.9(2) . . ?
O2 S1 N1 112.2(2) . . ?
O3 S1 C1 110.4(3) . . ?
O2 S1 C1 107.8(3) . . ?
N1 S1 C1 99.7(2) . . ?
O7 S2 O6 119.2(2) . . ?
O7 S2 N2 107.1(2) . . ?
O6 S2 N2 107.8(2) . . ?
O7 S2 C12 110.5(2) . . ?
O6 S2 C12 109.3(2) . . ?
N2 S2 C12 101.3(2) . . ?
C9 O4 C10 116.8(4) . . ?
C20 O8 C21 116.6(4) . . ?
C18 O10 C8 126.7(3) . . ?
C8 N1 C11 116.9(4) . . ?
C8 N1 S1 118.5(3) . . ?
C11 N1 S1 115.1(3) . . ?
C19 N2 C22 117.9(4) . . ?
C19 N2 S2 115.5(3) . . ?
C22 N2 S2 119.5(4) . . ?
C6 C1 C2 122.0(5) . . ?
C6 C1 S1 118.8(4) . . ?
C2 C1 S1 119.0(5) . . ?
C3 C2 C1 117.7(6) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C4 C3 C2 121.5(6) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.7(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 118.5(5) . . ?
C1 C6 C7 121.9(5) . . ?
C5 C6 C7 119.6(5) . . ?
O1 C7 C6 122.5(5) . . ?
O1 C7 C8 117.9(4) . . ?
C6 C7 C8 119.5(4) . . ?
N1 C8 O10 106.9(3) . . ?
N1 C8 C7 114.9(4) . . ?
O10 C8 C7 111.9(4) . . ?
N1 C8 C9 108.3(4) . . ?
O10 C8 C9 110.8(4) . . ?
C7 C8 C9 104.1(4) . . ?
O5 C9 O4 124.2(5) . . ?
O5 C9 C8 125.8(5) . . ?
O4 C9 C8 110.0(4) . . ?
O4 C10 H10A 109.5 . . ?
O4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 122.1(5) . . ?
C13 C12 S2 121.9(4) . . ?
C17 C12 S2 115.9(4) . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.5(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 117.5(5) . . ?
C12 C17 C18 120.2(4) . . ?
C16 C17 C18 122.0(5) . . ?
C19 C18 O10 120.2(4) . . ?
C19 C18 C17 122.2(4) . . ?
O10 C18 C17 116.6(4) . . ?
C18 C19 N2 120.8(4) . . ?
C18 C19 C20 123.6(5) . . ?
N2 C19 C20 115.6(4) . . ?
O9 C20 O8 124.3(5) . . ?
O9 C20 C19 125.0(5) . . ?
O8 C20 C19 110.7(4) . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
O3 S1 N1 C8 -173.0(4) . . . . ?
O2 S1 N1 C8 55.8(4) . . . . ?
C1 S1 N1 C8 -58.1(4) . . . . ?
O3 S1 N1 C11 41.5(4) . . . . ?
O2 S1 N1 C11 -89.7(4) . . . . ?
C1 S1 N1 C11 156.4(4) . . . . ?
O7 S2 N2 C19 -168.0(4) . . . . ?
O6 S2 N2 C19 62.6(4) . . . . ?
C12 S2 N2 C19 -52.1(4) . . . . ?
O7 S2 N2 C22 -17.8(5) . . . . ?
O6 S2 N2 C22 -147.3(4) . . . . ?
C12 S2 N2 C22 98.0(4) . . . . ?
O3 S1 C1 C6 152.4(4) . . . . ?
O2 S1 C1 C6 -77.1(4) . . . . ?
N1 S1 C1 C6 40.1(4) . . . . ?
O3 S1 C1 C2 -33.0(5) . . . . ?
O2 S1 C1 C2 97.5(5) . . . . ?
N1 S1 C1 C2 -145.2(4) . . . . ?
C6 C1 C2 C3 -0.6(8) . . . . ?
S1 C1 C2 C3 -175.1(4) . . . . ?
C1 C2 C3 C4 -0.4(9) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C3 C4 C5 C6 -1.4(9) . . . . ?
C2 C1 C6 C5 0.6(8) . . . . ?
S1 C1 C6 C5 175.1(4) . . . . ?
C2 C1 C6 C7 179.4(5) . . . . ?
S1 C1 C6 C7 -6.1(6) . . . . ?
C4 C5 C6 C1 0.4(8) . . . . ?
C4 C5 C6 C7 -178.4(5) . . . . ?
C1 C6 C7 O1 163.1(5) . . . . ?
C5 C6 C7 O1 -18.1(7) . . . . ?
C1 C6 C7 C8 -20.2(7) . . . . ?
C5 C6 C7 C8 158.6(5) . . . . ?
C11 N1 C8 O10 59.9(5) . . . . ?
S1 N1 C8 O10 -85.0(4) . . . . ?
C11 N1 C8 C7 -175.4(4) . . . . ?
S1 N1 C8 C7 39.7(5) . . . . ?
C11 N1 C8 C9 -59.5(5) . . . . ?
S1 N1 C8 C9 155.6(3) . . . . ?
C18 O10 C8 N1 -179.6(4) . . . . ?
C18 O10 C8 C7 53.8(5) . . . . ?
C18 O10 C8 C9 -61.8(6) . . . . ?
O1 C7 C8 N1 -179.4(4) . . . . ?
C6 C7 C8 N1 3.7(6) . . . . ?
O1 C7 C8 O10 -57.4(5) . . . . ?
C6 C7 C8 O10 125.8(4) . . . . ?
O1 C7 C8 C9 62.3(5) . . . . ?
C6 C7 C8 C9 -114.6(4) . . . . ?
C10 O4 C9 O5 -0.9(9) . . . . ?
C10 O4 C9 C8 -178.5(5) . . . . ?
N1 C8 C9 O5 139.3(6) . . . . ?
O10 C8 C9 O5 22.4(8) . . . . ?
C7 C8 C9 O5 -98.0(7) . . . . ?
N1 C8 C9 O4 -43.1(5) . . . . ?
O10 C8 C9 O4 -160.0(4) . . . . ?
C7 C8 C9 O4 79.6(5) . . . . ?
O7 S2 C12 C13 -25.3(5) . . . . ?
O6 S2 C12 C13 107.8(4) . . . . ?
N2 S2 C12 C13 -138.6(4) . . . . ?
O7 S2 C12 C17 153.4(4) . . . . ?
O6 S2 C12 C17 -73.6(4) . . . . ?
N2 S2 C12 C17 40.1(4) . . . . ?
C17 C12 C13 C14 0.9(8) . . . . ?
S2 C12 C13 C14 179.5(4) . . . . ?
C12 C13 C14 C15 0.4(8) . . . . ?
C13 C14 C15 C16 -0.4(9) . . . . ?
C14 C15 C16 C17 -1.0(8) . . . . ?
C13 C12 C17 C16 -2.3(7) . . . . ?
S2 C12 C17 C16 179.1(3) . . . . ?
C13 C12 C17 C18 171.5(4) . . . . ?
S2 C12 C17 C18 -7.2(6) . . . . ?
C15 C16 C17 C12 2.3(7) . . . . ?
C15 C16 C17 C18 -171.3(5) . . . . ?
C8 O10 C18 C19 99.9(5) . . . . ?
C8 O10 C18 C17 -91.1(5) . . . . ?
C12 C17 C18 C19 -22.9(7) . . . . ?
C16 C17 C18 C19 150.6(5) . . . . ?
C12 C17 C18 O10 168.4(4) . . . . ?
C16 C17 C18 O10 -18.1(6) . . . . ?
O10 C18 C19 N2 178.9(4) . . . . ?
C17 C18 C19 N2 10.6(7) . . . . ?
O10 C18 C19 C20 0.0(7) . . . . ?
C17 C18 C19 C20 -168.3(4) . . . . ?
C22 N2 C19 C18 -119.1(6) . . . . ?
S2 N2 C19 C18 31.5(6) . . . . ?
C22 N2 C19 C20 59.9(6) . . . . ?
S2 N2 C19 C20 -149.5(4) . . . . ?
C21 O8 C20 O9 -6.2(8) . . . . ?
C21 O8 C20 C19 176.3(4) . . . . ?
C18 C19 C20 O9 33.7(9) . . . . ?
N2 C19 C20 O9 -145.3(6) . . . . ?
C18 C19 C20 O8 -148.8(5) . . . . ?
N2 C19 C20 O8 32.2(6) . . . . ?

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
C11 H11B O9 0.96 2.65 3.421(7) 138.2 . yes
C11 H11C O3 0.96 2.34 2.847(7) 112.2 . yes
C22 H22A O8 0.96 2.63 3.111(8) 111.1 . yes
C11 H11B O9 0.96 2.65 3.421(7) 138.2 . yes
C11 H11C O3 0.96 2.34 2.847(7) 112.2 . yes
C11 H11C O7 0.96 2.31 3.158(7) 146.9 1_554 yes
C13 H13 O3 0.93 2.66 3.329(7) 129.7 1_556 yes
C22 H22A O8 0.96 2.63 3.111(8) 111.1 . yes

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.056

