# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_dd20113_0m
_database_code_depnum_ccdc_archive 'CCDC 2052690'
loop_
_audit_author_name
_audit_author_address
'Zhuo Chen'
;Fudan University
China
;
_audit_update_record             
;
2020-12-28 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 N2 O2 S'
_chemical_formula_weight         454.57

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/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                   10.0012(8)
_cell_length_b                   22.074(2)
_cell_length_c                   10.7284(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.349(3)
_cell_angle_gamma                90
_cell_volume                     2368.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    5276
_cell_measurement_theta_min      5.295
_cell_measurement_theta_max      47.905

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.165
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(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            22334
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.748
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4391
_reflns_number_gt                3004
_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-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)+(0.0259P)²+1.5994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4391
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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
S1 S 0.80999(9) 0.70576(4) 0.42793(8) 0.0512(2) Uani 1 1 d . . . . .
O1 O 0.7489(3) 0.75967(10) 0.4769(2) 0.0746(8) Uani 1 1 d . . . . .
O2 O 0.9393(2) 0.68875(11) 0.4727(2) 0.0691(7) Uani 1 1 d . . . . .
N1 N 0.6984(2) 0.65083(10) 0.4528(2) 0.0414(6) Uani 1 1 d . . . . .
N2 N 0.8289(2) 0.58041(11) 0.3514(2) 0.0412(6) Uani 1 1 d . . . . .
C1 C 0.7160(3) 0.59313(12) 0.3982(3) 0.0362(7) Uani 1 1 d . . . . .
C2 C 0.5928(3) 0.55374(12) 0.3962(3) 0.0344(6) Uani 1 1 d . . . . .
H2A H 0.5627 0.5472 0.4829 0.041 Uiso 1 1 calc R U . . .
H2B H 0.6164 0.5137 0.3609 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4779(3) 0.58042(12) 0.3208(3) 0.0341(6) Uani 1 1 d . . . . .
C4 C 0.3478(3) 0.57611(13) 0.3637(3) 0.0459(8) Uani 1 1 d . . . . .
H4 H 0.3311 0.5583 0.4428 0.055 Uiso 1 1 calc R U . . .
C5 C 0.2421(3) 0.59746(15) 0.2925(3) 0.0556(9) Uani 1 1 d . . . . .
H5 H 0.1530 0.5932 0.3213 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2666(3) 0.62481(15) 0.1797(3) 0.0574(9) Uani 1 1 d . . . . .
H6 H 0.1941 0.6397 0.1309 0.069 Uiso 1 1 calc R U . . .
C7 C 0.3950(4) 0.63076(15) 0.1373(3) 0.0528(9) Uani 1 1 d . . . . .
H7 H 0.4116 0.6505 0.0602 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5003(3) 0.60807(13) 0.2069(3) 0.0437(7) Uani 1 1 d . . . . .
H8 H 0.5889 0.6115 0.1764 0.052 Uiso 1 1 calc R U . . .
C9 C 0.5931(3) 0.66072(13) 0.5469(3) 0.0449(8) Uani 1 1 d . . . . .
H9A H 0.5049 0.6530 0.5076 0.054 Uiso 1 1 calc R U . . .
H9B H 0.5953 0.7037 0.5730 0.054 Uiso 1 1 calc R U . . .
C10 C 0.6063(3) 0.62149(13) 0.6608(3) 0.0419(7) Uani 1 1 d . . . . .
C11 C 0.7270(3) 0.59743(14) 0.7001(3) 0.0487(8) Uani 1 1 d . . . . .
H11 H 0.8058 0.6048 0.6535 0.058 Uiso 1 1 calc R U . . .
C12 C 0.7334(4) 0.56256(17) 0.8076(3) 0.0639(10) Uani 1 1 d . . . . .
H12 H 0.8167 0.5465 0.8348 0.077 Uiso 1 1 calc R U . . .
C13 C 0.6196(4) 0.55110(17) 0.8747(3) 0.0674(11) Uani 1 1 d . . . . .
H13 H 0.6246 0.5270 0.9479 0.081 Uiso 1 1 calc R U . . .
C14 C 0.4997(4) 0.57417(18) 0.8368(3) 0.0677(11) Uani 1 1 d . . . . .
H14 H 0.4213 0.5662 0.8835 0.081 Uiso 1 1 calc R U . . .
C15 C 0.4926(3) 0.60945(16) 0.7292(3) 0.0552(9) Uani 1 1 d . . . . .
H15 H 0.4089 0.6254 0.7026 0.066 Uiso 1 1 calc R U . . .
C16 C 0.8494(3) 0.52385(13) 0.2933(3) 0.0372(7) Uani 1 1 d . . . . .
C17 C 0.8778(3) 0.47292(14) 0.3649(3) 0.0449(8) Uani 1 1 d . . . . .
H17 H 0.8835 0.4762 0.4531 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8981(3) 0.41715(15) 0.3075(4) 0.0604(10) Uani 1 1 d . . . . .
H18 H 0.9165 0.3823 0.3566 0.073 Uiso 1 1 calc R U . . .
C19 C 0.8915(4) 0.41233(18) 0.1797(4) 0.0700(11) Uani 1 1 d . . . . .
H19 H 0.9025 0.3740 0.1407 0.084 Uiso 1 1 calc R U . . .
C20 C 0.8689(3) 0.46309(17) 0.1088(3) 0.0623(10) Uani 1 1 d . . . . .
H20 H 0.8674 0.4600 0.0205 0.075 Uiso 1 1 calc R U . . .
C21 C 0.8482(3) 0.51890(15) 0.1651(3) 0.0489(8) Uani 1 1 d . . . . .
H21 H 0.8332 0.5538 0.1151 0.059 Uiso 1 1 calc R U . . .
C22 C 0.8149(3) 0.71230(12) 0.2654(3) 0.0395(7) Uani 1 1 d . . . . .
C23 C 0.7080(3) 0.73952(15) 0.2048(4) 0.0586(9) Uani 1 1 d . . . . .
H23 H 0.6333 0.7537 0.2506 0.070 Uiso 1 1 calc R U . . .
C24 C 0.7116(3) 0.74568(16) 0.0769(4) 0.0613(10) Uani 1 1 d . . . . .
H24 H 0.6383 0.7644 0.0353 0.074 Uiso 1 1 calc R U . . .
C25 C 0.8175(3) 0.72564(13) 0.0082(3) 0.0491(8) Uani 1 1 d . . . . .
C26 C 0.9226(3) 0.69926(15) 0.0716(4) 0.0603(10) Uani 1 1 d . . . . .
H26 H 0.9977 0.6855 0.0258 0.072 Uiso 1 1 calc R U . . .
C27 C 0.9223(3) 0.69216(14) 0.1991(3) 0.0535(9) Uani 1 1 d . . . . .
H27 H 0.9958 0.6735 0.2405 0.064 Uiso 1 1 calc R U . . .
C28 C 0.8213(4) 0.73398(16) -0.1317(3) 0.0748(12) Uani 1 1 d . . . . .
H28A H 0.8581 0.7740 -0.1512 0.112 Uiso 1 1 calc R U . . .
H28B H 0.7304 0.7308 -0.1658 0.112 Uiso 1 1 calc R U . . .
H28C H 0.8777 0.7026 -0.1686 0.112 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 1.427(2) . ?
S1 O1 1.439(2) . ?
S1 N1 1.671(2) . ?
S1 C22 1.751(3) . ?
N1 C1 1.413(3) . ?
N1 C9 1.479(4) . ?
N2 C1 1.271(3) . ?
N2 C16 1.411(4) . ?
C1 C2 1.508(4) . ?
C2 C3 1.520(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.385(4) . ?
C3 C4 1.386(4) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.504(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.382(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.362(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.380(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.392(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.366(4) . ?
C22 C23 1.385(4) . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(4) . ?
C25 C28 1.513(5) . ?
C26 C27 1.377(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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 118.74(16) . . ?
O2 S1 N1 111.11(13) . . ?
O1 S1 N1 104.84(14) . . ?
O2 S1 C22 109.05(15) . . ?
O1 S1 C22 108.07(15) . . ?
N1 S1 C22 103.99(13) . . ?
C1 N1 C9 120.5(2) . . ?
C1 N1 S1 120.2(2) . . ?
C9 N1 S1 118.74(19) . . ?
C1 N2 C16 120.1(2) . . ?
N2 C1 N1 118.4(2) . . ?
N2 C1 C2 126.5(3) . . ?
N1 C1 C2 115.0(2) . . ?
C1 C2 C3 113.5(2) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C8 C3 C4 118.7(3) . . ?
C8 C3 C2 121.0(2) . . ?
C4 C3 C2 120.3(3) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C3 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
N1 C9 C10 114.3(2) . . ?
N1 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C15 C10 C11 118.9(3) . . ?
C15 C10 C9 118.3(3) . . ?
C11 C10 C9 122.8(3) . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 120.6(3) . . ?
C10 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C21 C16 C17 119.2(3) . . ?
C21 C16 N2 120.7(3) . . ?
C17 C16 N2 120.1(3) . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 120.2(3) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C27 C22 C23 120.3(3) . . ?
C27 C22 S1 121.2(2) . . ?
C23 C22 S1 118.5(2) . . ?
C24 C23 C22 119.0(3) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C25 C24 C23 121.9(3) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 117.5(3) . . ?
C24 C25 C28 121.3(3) . . ?
C26 C25 C28 121.2(3) . . ?
C27 C26 C25 122.2(3) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C22 C27 C26 119.1(3) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 C1 -60.8(3) . . . . ?
O1 S1 N1 C1 169.7(2) . . . . ?
C22 S1 N1 C1 56.4(2) . . . . ?
O2 S1 N1 C9 110.3(2) . . . . ?
O1 S1 N1 C9 -19.2(3) . . . . ?
C22 S1 N1 C9 -132.6(2) . . . . ?
C16 N2 C1 N1 -178.4(2) . . . . ?
C16 N2 C1 C2 -1.9(4) . . . . ?
C9 N1 C1 N2 -157.3(3) . . . . ?
S1 N1 C1 N2 13.6(4) . . . . ?
C9 N1 C1 C2 25.8(4) . . . . ?
S1 N1 C1 C2 -163.31(19) . . . . ?
N2 C1 C2 C3 -114.8(3) . . . . ?
N1 C1 C2 C3 61.8(3) . . . . ?
C1 C2 C3 C8 42.1(4) . . . . ?
C1 C2 C3 C4 -139.5(3) . . . . ?
C8 C3 C4 C5 1.9(4) . . . . ?
C2 C3 C4 C5 -176.6(3) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C5 C6 C7 C8 1.3(5) . . . . ?
C6 C7 C8 C3 -1.4(5) . . . . ?
C4 C3 C8 C7 -0.2(4) . . . . ?
C2 C3 C8 C7 178.2(3) . . . . ?
C1 N1 C9 C10 59.4(3) . . . . ?
S1 N1 C9 C10 -111.7(2) . . . . ?
N1 C9 C10 C15 -155.4(3) . . . . ?
N1 C9 C10 C11 25.0(4) . . . . ?
C15 C10 C11 C12 -0.9(5) . . . . ?
C9 C10 C11 C12 178.7(3) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C11 C10 C15 C14 0.7(5) . . . . ?
C9 C10 C15 C14 -178.9(3) . . . . ?
C13 C14 C15 C10 -0.3(5) . . . . ?
C1 N2 C16 C21 101.9(3) . . . . ?
C1 N2 C16 C17 -81.4(3) . . . . ?
C21 C16 C17 C18 -3.2(4) . . . . ?
N2 C16 C17 C18 -180.0(3) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C17 C18 C19 C20 2.0(5) . . . . ?
C18 C19 C20 C21 -2.2(6) . . . . ?
C17 C16 C21 C20 3.1(4) . . . . ?
N2 C16 C21 C20 179.8(3) . . . . ?
C19 C20 C21 C16 -0.4(5) . . . . ?
O2 S1 C22 C27 11.1(3) . . . . ?
O1 S1 C22 C27 141.4(3) . . . . ?
N1 S1 C22 C27 -107.5(3) . . . . ?
O2 S1 C22 C23 -167.8(2) . . . . ?
O1 S1 C22 C23 -37.4(3) . . . . ?
N1 S1 C22 C23 73.6(3) . . . . ?
C27 C22 C23 C24 0.3(5) . . . . ?
S1 C22 C23 C24 179.1(3) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C23 C24 C25 C28 -178.6(3) . . . . ?
C24 C25 C26 C27 0.8(5) . . . . ?
C28 C25 C26 C27 178.9(3) . . . . ?
C23 C22 C27 C26 -0.1(5) . . . . ?
S1 C22 C27 C26 -178.9(3) . . . . ?
C25 C26 C27 C22 -0.5(5) . . . . ?

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
C9 H9B O1 0.99 2.23 2.788(4) 114.5 .
C9 H9B O1 0.99 2.23 2.788(4) 114.5 .
C9 H9B O1 0.99 2.23 2.788(4) 114.5 .
C9 H9B O1 0.99 2.23 2.788(4) 114.5 .

_refine_diff_density_max         0.203
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-4

