# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_dd21073_0m
_database_code_depnum_ccdc_archive 'CCDC 2116117'
loop_
_audit_author_name
_audit_author_address
'Ling-Yan Chen'
;Shanghai University of Engineering Science
China
;
_audit_update_record             
;
2021-10-17 deposited with the CCDC.	2022-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H30 N2 O2 S'
_chemical_formula_weight         446.59

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.4321(3)
_cell_length_b                   14.6668(5)
_cell_length_c                   17.7584(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2456.67(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7259
_cell_measurement_theta_min      4.890
_cell_measurement_theta_max      54.829

_exptl_crystal_description       prismatic
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.157
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_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            12262
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.445
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4775
_reflns_number_gt                4326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.987

_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-2013 (Sheldrick, 2013)'
_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)+(0.0470P)²+0.1580P] 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_abs_structure_details 
; 
 Flack x determined using 1744 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.00(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4775
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0831
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_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
S1 S 0.71219(6) 0.73329(4) 0.53334(3) 0.04202(16) Uani 1 1 d . . . . .
N1 N 0.4582(2) 0.54802(13) 0.45356(11) 0.0436(5) Uani 1 1 d . . . . .
H1 H 0.3932 0.5876 0.4442 0.052 Uiso 1 1 calc R U . . .
N2 N 0.6364(2) 0.72431(13) 0.45183(10) 0.0395(4) Uani 1 1 d . . . . .
O1 O 0.84671(16) 0.68827(13) 0.52746(10) 0.0537(4) Uani 1 1 d . . . . .
O2 O 0.7080(2) 0.82796(12) 0.55279(10) 0.0563(5) Uani 1 1 d . . . . .
C1 C 0.4377(3) 0.46565(17) 0.48820(13) 0.0478(6) Uani 1 1 d . . . . .
C2 C 0.3149(3) 0.4282(2) 0.51846(16) 0.0667(8) Uani 1 1 d . . . . .
H2A H 0.2281 0.4582 0.5161 0.080 Uiso 1 1 calc R U . . .
C3 C 0.3292(5) 0.3435(2) 0.5525(2) 0.0854(11) Uani 1 1 d . . . . .
H3 H 0.2495 0.3157 0.5731 0.102 Uiso 1 1 calc R U . . .
C4 C 0.4564(6) 0.2997(2) 0.5566(2) 0.0929(12) Uani 1 1 d . . . . .
H4 H 0.4608 0.2435 0.5808 0.111 Uiso 1 1 calc R U . . .
C5 C 0.5783(4) 0.33543(19) 0.52640(18) 0.0722(9) Uani 1 1 d . . . . .
H5 H 0.6637 0.3039 0.5291 0.087 Uiso 1 1 calc R U . . .
C6 C 0.5699(3) 0.42147(17) 0.49114(14) 0.0525(6) Uani 1 1 d . . . . .
C7 C 0.6716(3) 0.48051(16) 0.45751(14) 0.0492(6) Uani 1 1 d . . . . .
C8 C 0.5998(2) 0.55723(15) 0.43615(12) 0.0403(5) Uani 1 1 d . . . . .
C9 C 0.6583(2) 0.64359(15) 0.40379(13) 0.0402(5) Uani 1 1 d . . . . .
H9 H 0.7612 0.6349 0.4008 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6090(2) 0.66274(16) 0.32346(13) 0.0403(5) Uani 1 1 d . . . . .
C11 C 0.6727(3) 0.6149(2) 0.26577(15) 0.0607(7) Uani 1 1 d . . . . .
H11 H 0.7394 0.5702 0.2769 0.073 Uiso 1 1 calc R U . . .
C12 C 0.6384(4) 0.6328(2) 0.19214(17) 0.0735(9) Uani 1 1 d . . . . .
H12 H 0.6836 0.6009 0.1537 0.088 Uiso 1 1 calc R U . . .
C13 C 0.5380(3) 0.6972(2) 0.17454(15) 0.0661(8) Uani 1 1 d . . . . .
H13 H 0.5160 0.7088 0.1244 0.079 Uiso 1 1 calc R U . . .
C14 C 0.4698(3) 0.7445(2) 0.23073(14) 0.0554(6) Uani 1 1 d . . . . .
C15 C 0.5068(3) 0.72599(19) 0.30511(13) 0.0497(6) Uani 1 1 d . . . . .
H15 H 0.4610 0.7573 0.3436 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3587(4) 0.8153(3) 0.2129(2) 0.0894(11) Uani 1 1 d . . . . .
H16A H 0.3660 0.8325 0.1609 0.134 Uiso 1 1 calc R U . . .
H16B H 0.3733 0.8679 0.2441 0.134 Uiso 1 1 calc R U . . .
H16C H 0.2663 0.7905 0.2224 0.134 Uiso 1 1 calc R U . . .
C17 C 0.8273(3) 0.4625(2) 0.4513(2) 0.0745(9) Uani 1 1 d . . . . .
H17A H 0.8483 0.4391 0.4020 0.112 Uiso 1 1 calc R U . . .
H17B H 0.8549 0.4187 0.4886 0.112 Uiso 1 1 calc R U . . .
H17C H 0.8785 0.5183 0.4591 0.112 Uiso 1 1 calc R U . . .
C18 C 0.6093(2) 0.67516(16) 0.60038(12) 0.0398(5) Uani 1 1 d . . . . .
C19 C 0.4936(3) 0.71945(19) 0.63188(15) 0.0529(6) Uani 1 1 d . . . . .
H19 H 0.4749 0.7800 0.6200 0.063 Uiso 1 1 calc R U . . .
C20 C 0.4071(3) 0.67297(19) 0.68081(16) 0.0583(7) Uani 1 1 d . . . . .
H20 H 0.3301 0.7030 0.7021 0.070 Uiso 1 1 calc R U . . .
C21 C 0.4315(3) 0.58196(18) 0.69942(13) 0.0469(6) Uani 1 1 d . . . . .
C22 C 0.5494(3) 0.54096(18) 0.66843(14) 0.0488(6) Uani 1 1 d . . . . .
H22 H 0.5696 0.4807 0.6809 0.059 Uiso 1 1 calc R U . . .
C23 C 0.6383(3) 0.58620(17) 0.61970(13) 0.0447(5) Uani 1 1 d . . . . .
H23 H 0.7174 0.5569 0.5999 0.054 Uiso 1 1 calc R U . . .
C24 C 0.3284(3) 0.5327(2) 0.75190(15) 0.0612(7) Uani 1 1 d . . . . .
C25 C 0.1834(3) 0.5277(3) 0.7138(2) 0.0914(11) Uani 1 1 d . . . . .
H25A H 0.1157 0.5019 0.7481 0.137 Uiso 1 1 calc R U . . .
H25B H 0.1897 0.4902 0.6696 0.137 Uiso 1 1 calc R U . . .
H25C H 0.1536 0.5880 0.6998 0.137 Uiso 1 1 calc R U . . .
C26 C 0.3751(4) 0.4352(3) 0.7695(2) 0.1002(13) Uani 1 1 d . . . . .
H26A H 0.4616 0.4365 0.7980 0.150 Uiso 1 1 calc R U . . .
H26B H 0.3904 0.4026 0.7234 0.150 Uiso 1 1 calc R U . . .
H26C H 0.3027 0.4052 0.7983 0.150 Uiso 1 1 calc R U . . .
C27 C 0.3138(5) 0.5859(3) 0.82501(19) 0.0988(13) Uani 1 1 d . . . . .
H27A H 0.2747 0.6450 0.8146 0.148 Uiso 1 1 calc R U . . .
H27B H 0.4054 0.5927 0.8479 0.148 Uiso 1 1 calc R U . . .
H27C H 0.2521 0.5536 0.8587 0.148 Uiso 1 1 calc R U . . .
H2 H 0.559(3) 0.748(2) 0.4489(17) 0.069(9) 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 1.4314(18) . ?
S1 O1 1.4342(17) . ?
S1 N2 1.6195(19) . ?
S1 C18 1.757(2) . ?
N1 C1 1.369(3) . ?
N1 C8 1.378(3) . ?
N1 H1 0.8600 . ?
N2 C9 1.474(3) . ?
N2 H2 0.81(3) . ?
C1 C2 1.390(4) . ?
C1 C6 1.406(4) . ?
C2 C3 1.388(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.362(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.411(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.424(4) . ?
C7 C8 1.367(3) . ?
C7 C17 1.496(4) . ?
C8 C9 1.496(3) . ?
C9 C10 1.527(3) . ?
C9 H9 0.9800 . ?
C10 C15 1.377(3) . ?
C10 C11 1.379(3) . ?
C11 C12 1.372(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(3) . ?
C14 C16 1.509(4) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.376(3) . ?
C18 C19 1.388(3) . ?
C19 C20 1.373(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(3) . ?
C21 C24 1.528(4) . ?
C22 C23 1.375(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C27 1.521(5) . ?
C24 C25 1.528(5) . ?
C24 C26 1.529(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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 119.23(11) . . ?
O2 S1 N2 106.41(11) . . ?
O1 S1 N2 106.73(11) . . ?
O2 S1 C18 106.99(11) . . ?
O1 S1 C18 108.34(11) . . ?
N2 S1 C18 108.82(10) . . ?
C1 N1 C8 108.9(2) . . ?
C1 N1 H1 125.5 . . ?
C8 N1 H1 125.5 . . ?
C9 N2 S1 121.39(16) . . ?
C9 N2 H2 116(2) . . ?
S1 N2 H2 115(2) . . ?
N1 C1 C2 129.8(3) . . ?
N1 C1 C6 107.3(2) . . ?
C2 C1 C6 122.8(2) . . ?
C3 C2 C1 116.2(3) . . ?
C3 C2 H2A 121.9 . . ?
C1 C2 H2A 121.9 . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 122.4(3) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C1 C6 C5 118.6(3) . . ?
C1 C6 C7 107.6(2) . . ?
C5 C6 C7 133.8(3) . . ?
C8 C7 C6 106.5(2) . . ?
C8 C7 C17 127.6(2) . . ?
C6 C7 C17 125.8(2) . . ?
C7 C8 N1 109.7(2) . . ?
C7 C8 C9 128.4(2) . . ?
N1 C8 C9 121.8(2) . . ?
N2 C9 C8 113.96(17) . . ?
N2 C9 C10 110.51(18) . . ?
C8 C9 C10 113.72(18) . . ?
N2 C9 H9 106.0 . . ?
C8 C9 H9 106.0 . . ?
C10 C9 H9 106.0 . . ?
C15 C10 C11 118.1(2) . . ?
C15 C10 C9 123.9(2) . . ?
C11 C10 C9 117.9(2) . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 C16 121.3(3) . . ?
C15 C14 C16 120.5(3) . . ?
C10 C15 C14 122.1(2) . . ?
C10 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 120.0(2) . . ?
C23 C18 S1 121.29(18) . . ?
C19 C18 S1 118.71(19) . . ?
C20 C19 C18 119.3(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.8(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 117.1(2) . . ?
C22 C21 C24 123.4(2) . . ?
C20 C21 C24 119.5(2) . . ?
C23 C22 C21 122.1(2) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C18 119.6(2) . . ?
C22 C23 H23 120.2 . . ?
C18 C23 H23 120.2 . . ?
C27 C24 C25 108.7(3) . . ?
C27 C24 C21 109.6(3) . . ?
C25 C24 C21 108.8(2) . . ?
C27 C24 C26 109.3(3) . . ?
C25 C24 C26 107.7(3) . . ?
C21 C24 C26 112.6(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 N2 C9 161.30(16) . . . . ?
O1 S1 N2 C9 32.98(19) . . . . ?
C18 S1 N2 C9 -83.73(18) . . . . ?
C8 N1 C1 C2 177.0(3) . . . . ?
C8 N1 C1 C6 -1.2(3) . . . . ?
N1 C1 C2 C3 -177.9(3) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
N1 C1 C6 C5 178.3(2) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
N1 C1 C6 C7 0.5(3) . . . . ?
C2 C1 C6 C7 -177.9(2) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C4 C5 C6 C7 176.6(3) . . . . ?
C1 C6 C7 C8 0.4(3) . . . . ?
C5 C6 C7 C8 -176.9(3) . . . . ?
C1 C6 C7 C17 177.4(3) . . . . ?
C5 C6 C7 C17 0.1(5) . . . . ?
C6 C7 C8 N1 -1.1(3) . . . . ?
C17 C7 C8 N1 -178.1(3) . . . . ?
C6 C7 C8 C9 174.6(2) . . . . ?
C17 C7 C8 C9 -2.3(4) . . . . ?
C1 N1 C8 C7 1.5(3) . . . . ?
C1 N1 C8 C9 -174.6(2) . . . . ?
S1 N2 C9 C8 65.5(2) . . . . ?
S1 N2 C9 C10 -164.97(15) . . . . ?
C7 C8 C9 N2 -116.4(3) . . . . ?
N1 C8 C9 N2 58.9(3) . . . . ?
C7 C8 C9 C10 115.8(3) . . . . ?
N1 C8 C9 C10 -68.9(3) . . . . ?
N2 C9 C10 C15 -26.1(3) . . . . ?
C8 C9 C10 C15 103.6(3) . . . . ?
N2 C9 C10 C11 152.7(2) . . . . ?
C8 C9 C10 C11 -77.7(3) . . . . ?
C15 C10 C11 C12 2.4(4) . . . . ?
C9 C10 C11 C12 -176.4(3) . . . . ?
C10 C11 C12 C13 -1.4(5) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C15 0.8(5) . . . . ?
C12 C13 C14 C16 -179.7(3) . . . . ?
C11 C10 C15 C14 -1.9(4) . . . . ?
C9 C10 C15 C14 176.8(2) . . . . ?
C13 C14 C15 C10 0.4(4) . . . . ?
C16 C14 C15 C10 -179.1(3) . . . . ?
O2 S1 C18 C23 -150.7(2) . . . . ?
O1 S1 C18 C23 -21.0(2) . . . . ?
N2 S1 C18 C23 94.7(2) . . . . ?
O2 S1 C18 C19 31.7(2) . . . . ?
O1 S1 C18 C19 161.48(19) . . . . ?
N2 S1 C18 C19 -82.8(2) . . . . ?
C23 C18 C19 C20 -1.6(4) . . . . ?
S1 C18 C19 C20 176.0(2) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C22 2.0(4) . . . . ?
C19 C20 C21 C24 -177.7(3) . . . . ?
C20 C21 C22 C23 -1.6(4) . . . . ?
C24 C21 C22 C23 178.2(2) . . . . ?
C21 C22 C23 C18 -0.4(4) . . . . ?
C19 C18 C23 C22 2.0(4) . . . . ?
S1 C18 C23 C22 -175.46(19) . . . . ?
C22 C21 C24 C27 125.1(3) . . . . ?
C20 C21 C24 C27 -55.1(4) . . . . ?
C22 C21 C24 C25 -116.1(3) . . . . ?
C20 C21 C24 C25 63.7(4) . . . . ?
C22 C21 C24 C26 3.2(4) . . . . ?
C20 C21 C24 C26 -177.1(3) . . . . ?

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
N2 H2 O1 0.81(3) 2.25(3) 3.041(3) 166(3) 4_466
N1 H1 O2 0.86 2.14 2.981(3) 165.1 4_466
N2 H2 O1 0.81(3) 2.25(3) 3.041(3) 166(3) 4_466
N1 H1 O2 0.86 2.14 2.981(3) 165.1 4_466
N2 H2 O1 0.81(3) 2.25(3) 3.041(3) 166(3) 4_466
N1 H1 O2 0.86 2.14 2.981(3) 165.1 4_466
N2 H2 O1 0.81(3) 2.25(3) 3.041(3) 166(3) 4_466
N1 H1 O2 0.86 2.14 2.981(3) 165.1 4_466
N1 H1 O2 0.86 2.14 2.981(3) 165.1 4_466
N2 H2 O1 0.81(3) 2.25(3) 3.041(3) 166(3) 4_466

_refine_diff_density_max         0.124
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.026

_shelxl_version_number           2013-4

