# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_20200728_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 2027183'
loop_
_audit_author_name
_audit_author_address
'Wen-Dao Chu'
;China West Normal University
China
;
_audit_update_record             
;
2020-09-03 deposited with the CCDC.	2021-04-25 downloaded from the CCDC.
;
_audit_creation_date             2020-09-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 N2 O2 S'
_chemical_formula_sum            'C27 H26 N2 O3 S'
_chemical_formula_weight         458.56
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   10.783(4)
_cell_length_b                   11.947(7)
_cell_length_c                   18.807(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2423(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5514
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      24.21
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.18
_exptl_transmission_factor_min   0.1
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17657
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.589
_diffrn_reflns_theta_max         24.589
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3317
_reflns_number_total             4050
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.127
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 1225 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4050
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+0.1665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C19
 1.385 with sigma of 0.02
3. Rigid bond restraints
 C2, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Ternary CH refined with riding coordinates:
 C6(H6), C18(H18)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17),
 C19(H19), C22(H22), C23(H23), C24(H24), C25(H25)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.45325(7) 0.38361(7) 0.71084(4) 0.0436(2) Uani 1 1 d . . . . .
O1 O 0.4060(2) 0.27263(18) 0.71643(13) 0.0552(6) Uani 1 1 d . . . . .
C2 C 0.1934(4) 0.5291(5) 0.4536(3) 0.0889(15) Uani 1 1 d D U . . .
O3 O 0.5620(2) 0.4154(2) 0.74808(12) 0.0583(7) Uani 1 1 d . . . . .
N1 N 0.4828(2) 0.4039(2) 0.62698(13) 0.0411(6) Uani 1 1 d . . . . .
N2 N 0.5568(3) 0.6913(2) 0.46078(17) 0.0561(8) Uani 1 1 d . . . . .
C1 C 0.0378(4) 0.7114(4) 0.7567(3) 0.0787(13) Uani 1 1 d . . . . .
H1A H 0.064311 0.774721 0.784218 0.118 Uiso 1 1 calc R U . . .
H1B H -0.032595 0.677217 0.779255 0.118 Uiso 1 1 calc R U . . .
H1C H 0.015246 0.735536 0.709806 0.118 Uiso 1 1 calc R U . . .
C28 C 0.1420(3) 0.6276(3) 0.75195(19) 0.0521(9) Uani 1 1 d . . . . .
C3 C 0.2645(3) 0.6610(3) 0.75672(18) 0.0521(9) Uani 1 1 d . . . . .
H3 H 0.282441 0.735732 0.766077 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3596(3) 0.5869(3) 0.74800(17) 0.0477(9) Uani 1 1 d . . . . .
H4 H 0.441428 0.610776 0.751983 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3334(3) 0.4763(3) 0.73323(16) 0.0404(8) Uani 1 1 d . . . . .
C6 C 0.5558(3) 0.5036(2) 0.60546(16) 0.0389(7) Uani 1 1 d . . . . .
H6 H 0.540173 0.564224 0.639425 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4986(3) 0.5365(3) 0.53169(18) 0.0398(8) Uani 1 1 d . . . . .
C8 C 0.5724(3) 0.4973(3) 0.46812(16) 0.0391(7) Uani 1 1 d . . . . .
C9 C 0.6052(3) 0.5922(3) 0.43001(18) 0.0497(9) Uani 1 1 d . . . . .
C10 C 0.6788(4) 0.5856(4) 0.3700(2) 0.0643(11) Uani 1 1 d . . . . .
H10 H 0.700944 0.649710 0.344942 0.077 Uiso 1 1 calc R U . . .
C11 C 0.7183(4) 0.4820(5) 0.3483(2) 0.0735(12) Uani 1 1 d . . . . .
H11 H 0.768590 0.475540 0.308386 0.088 Uiso 1 1 calc R U . . .
C12 C 0.1176(3) 0.5157(3) 0.74096(19) 0.0566(10) Uani 1 1 d . . . . .
H12 H 0.035756 0.491057 0.740221 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2116(3) 0.4399(3) 0.73110(18) 0.0484(9) Uani 1 1 d . . . . .
H13 H 0.193640 0.364826 0.723071 0.058 Uiso 1 1 calc R U . . .
C14 C 0.4980(3) 0.6627(3) 0.5171(2) 0.0470(9) Uani 1 1 d . . . . .
C15 C 0.4291(4) 0.7439(3) 0.5615(2) 0.0697(12) Uani 1 1 d . . . . .
H15A H 0.446545 0.818545 0.545390 0.105 Uiso 1 1 calc R U . . .
H15B H 0.454398 0.736247 0.610154 0.105 Uiso 1 1 calc R U . . .
H15C H 0.341777 0.729626 0.557608 0.105 Uiso 1 1 calc R U . . .
C16 C 0.6844(4) 0.3887(4) 0.3848(2) 0.0638(11) Uani 1 1 d . . . . .
H16 H 0.711111 0.318983 0.368945 0.077 Uiso 1 1 calc R U . . .
C17 C 0.6114(3) 0.3951(3) 0.44492(18) 0.0515(9) Uani 1 1 d . . . . .
H17 H 0.589110 0.330414 0.469322 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3651(3) 0.4898(3) 0.53614(19) 0.0454(8) Uani 1 1 d . . . . .
H18 H 0.317342 0.539416 0.567320 0.055 Uiso 1 1 calc R U . . .
C19 C 0.2970(3) 0.4810(3) 0.4674(2) 0.0586(10) Uani 1 1 d D U . . .
H19 H 0.332313 0.437381 0.431809 0.070 Uiso 1 1 calc R U . . .
C20 C 0.3840(3) 0.3804(3) 0.57521(17) 0.0505(9) Uani 1 1 d . . . . .
H20A H 0.308432 0.357553 0.599144 0.061 Uiso 1 1 calc R U . . .
H20B H 0.409002 0.321680 0.542605 0.061 Uiso 1 1 calc R U . . .
C21 C 0.6930(3) 0.4797(3) 0.60366(16) 0.0390(8) Uani 1 1 d . . . . .
C22 C 0.7361(3) 0.3717(3) 0.59480(18) 0.0496(9) Uani 1 1 d . . . . .
H22 H 0.679439 0.312968 0.595265 0.060 Uiso 1 1 calc R U . . .
C23 C 0.8596(4) 0.3481(4) 0.5853(2) 0.0612(11) Uani 1 1 d . . . . .
H23 H 0.885732 0.274535 0.579067 0.073 Uiso 1 1 calc R U . . .
C24 C 0.9439(4) 0.4338(4) 0.5852(2) 0.0691(12) Uani 1 1 d . . . . .
H24 H 1.027542 0.419131 0.577435 0.083 Uiso 1 1 calc R U . . .
C25 C 0.9045(3) 0.5411(4) 0.5966(2) 0.0591(10) Uani 1 1 d . . . . .
H25 H 0.962638 0.598594 0.597566 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7801(3) 0.5668(3) 0.60665(18) 0.0470(9) Uani 1 1 d . . . . .
C27 C 0.7452(4) 0.6867(3) 0.6215(2) 0.0650(11) Uani 1 1 d . . . . .
H27A H 0.695394 0.714882 0.583179 0.098 Uiso 1 1 calc R U . . .
H27B H 0.819088 0.731093 0.625756 0.098 Uiso 1 1 calc R U . . .
H27C H 0.698996 0.690585 0.665066 0.098 Uiso 1 1 calc R U . . .
H2A H 0.150(7) 0.503(6) 0.407(4) 0.19(3) Uiso 1 1 d . . . . .
H2B H 0.157(5) 0.572(5) 0.495(3) 0.14(2) 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 O1 1.424(2) . ?
S1 O3 1.418(2) . ?
S1 N1 1.627(3) . ?
S1 C5 1.753(3) . ?
C2 C19 1.283(5) . ?
C2 H2A 1.05(7) . ?
C2 H2B 1.01(6) . ?
N1 C6 1.484(4) . ?
N1 C20 1.471(4) . ?
N2 C9 1.418(5) . ?
N2 C14 1.281(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C28 1.508(5) . ?
C28 C3 1.382(5) . ?
C28 C12 1.378(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(5) . ?
C5 C13 1.385(4) . ?
C6 H6 0.9800 . ?
C6 C7 1.568(5) . ?
C6 C21 1.507(4) . ?
C7 C8 1.511(4) . ?
C7 C14 1.533(5) . ?
C7 C18 1.547(4) . ?
C8 C9 1.387(5) . ?
C8 C17 1.363(5) . ?
C9 C10 1.383(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(6) . ?
C11 H11 0.9300 . ?
C11 C16 1.360(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.479(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.379(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9800 . ?
C18 C19 1.491(5) . ?
C18 C20 1.513(5) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.382(5) . ?
C21 C26 1.403(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(5) . ?
C26 C27 1.507(5) . ?
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
O1 S1 N1 106.29(15) . . ?
O1 S1 C5 107.86(15) . . ?
O3 S1 O1 120.57(15) . . ?
O3 S1 N1 106.07(14) . . ?
O3 S1 C5 108.79(15) . . ?
N1 S1 C5 106.44(14) . . ?
C19 C2 H2A 115(4) . . ?
C19 C2 H2B 114(3) . . ?
H2A C2 H2B 129(5) . . ?
C6 N1 S1 119.2(2) . . ?
C20 N1 S1 118.1(2) . . ?
C20 N1 C6 110.9(2) . . ?
C14 N2 C9 107.3(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C28 C1 H1A 109.5 . . ?
C28 C1 H1B 109.5 . . ?
C28 C1 H1C 109.5 . . ?
C3 C28 C1 121.1(4) . . ?
C12 C28 C1 120.7(3) . . ?
C12 C28 C3 118.2(3) . . ?
C28 C3 H3 119.3 . . ?
C4 C3 C28 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.5(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 S1 120.2(2) . . ?
C4 C5 C13 120.1(3) . . ?
C13 C5 S1 119.6(3) . . ?
N1 C6 H6 108.9 . . ?
N1 C6 C7 103.5(2) . . ?
N1 C6 C21 112.0(2) . . ?
C7 C6 H6 108.9 . . ?
C21 C6 H6 108.9 . . ?
C21 C6 C7 114.4(2) . . ?
C8 C7 C6 114.5(2) . . ?
C8 C7 C14 99.6(3) . . ?
C8 C7 C18 114.9(3) . . ?
C14 C7 C6 114.0(3) . . ?
C14 C7 C18 111.1(3) . . ?
C18 C7 C6 103.2(2) . . ?
C9 C8 C7 106.8(3) . . ?
C17 C8 C7 133.9(3) . . ?
C17 C8 C9 119.2(3) . . ?
C8 C9 N2 112.2(3) . . ?
C10 C9 N2 126.3(3) . . ?
C10 C9 C8 121.5(4) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 119.7 . . ?
C16 C11 C10 120.5(4) . . ?
C16 C11 H11 119.7 . . ?
C28 C12 H12 119.4 . . ?
C13 C12 C28 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
C5 C13 H13 120.3 . . ?
C12 C13 C5 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
N2 C14 C7 114.1(3) . . ?
N2 C14 C15 122.7(3) . . ?
C15 C14 C7 123.1(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16 119.3 . . ?
C11 C16 C17 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C8 C17 C16 119.2(4) . . ?
C8 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C7 C18 H18 107.6 . . ?
C19 C18 C7 115.9(3) . . ?
C19 C18 H18 107.6 . . ?
C19 C18 C20 115.3(3) . . ?
C20 C18 C7 102.3(3) . . ?
C20 C18 H18 107.6 . . ?
C2 C19 C18 125.0(4) . . ?
C2 C19 H19 117.5 . . ?
C18 C19 H19 117.5 . . ?
N1 C20 C18 104.7(3) . . ?
N1 C20 H20A 110.8 . . ?
N1 C20 H20B 110.8 . . ?
C18 C20 H20A 110.8 . . ?
C18 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C22 C21 C6 120.6(3) . . ?
C22 C21 C26 118.2(3) . . ?
C26 C21 C6 121.0(3) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.3(4) . . ?
C23 C22 H22 118.9 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 121.9(4) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C27 123.1(3) . . ?
C25 C26 C21 118.5(3) . . ?
C25 C26 C27 118.4(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 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
S1 N1 C6 C7 -146.0(2) . . . . ?
S1 N1 C6 C21 90.2(3) . . . . ?
S1 N1 C20 C18 122.1(2) . . . . ?
S1 C5 C13 C12 -172.8(3) . . . . ?
O1 S1 N1 C6 -168.2(2) . . . . ?
O1 S1 N1 C20 52.1(3) . . . . ?
O1 S1 C5 C4 165.3(3) . . . . ?
O1 S1 C5 C13 -19.3(3) . . . . ?
O3 S1 N1 C6 -38.8(3) . . . . ?
O3 S1 N1 C20 -178.5(2) . . . . ?
O3 S1 C5 C4 32.9(3) . . . . ?
O3 S1 C5 C13 -151.6(3) . . . . ?
N1 S1 C5 C4 -81.0(3) . . . . ?
N1 S1 C5 C13 94.5(3) . . . . ?
N1 C6 C7 C8 -99.7(3) . . . . ?
N1 C6 C7 C14 146.5(3) . . . . ?
N1 C6 C7 C18 25.9(3) . . . . ?
N1 C6 C21 C22 23.8(4) . . . . ?
N1 C6 C21 C26 -160.0(3) . . . . ?
N2 C9 C10 C11 179.3(3) . . . . ?
C1 C28 C3 C4 -175.8(4) . . . . ?
C1 C28 C12 C13 175.0(3) . . . . ?
C28 C3 C4 C5 0.8(5) . . . . ?
C28 C12 C13 C5 0.9(5) . . . . ?
C3 C28 C12 C13 -3.5(6) . . . . ?
C3 C4 C5 S1 172.0(3) . . . . ?
C3 C4 C5 C13 -3.5(5) . . . . ?
C4 C5 C13 C12 2.6(5) . . . . ?
C5 S1 N1 C6 77.0(2) . . . . ?
C5 S1 N1 C20 -62.7(3) . . . . ?
C6 N1 C20 C18 -20.7(3) . . . . ?
C6 C7 C8 C9 -120.5(3) . . . . ?
C6 C7 C8 C17 57.6(5) . . . . ?
C6 C7 C14 N2 121.6(3) . . . . ?
C6 C7 C14 C15 -62.0(4) . . . . ?
C6 C7 C18 C19 -164.5(3) . . . . ?
C6 C7 C18 C20 -38.2(3) . . . . ?
C6 C21 C22 C23 172.9(3) . . . . ?
C6 C21 C26 C25 -172.7(3) . . . . ?
C6 C21 C26 C27 8.4(5) . . . . ?
C7 C6 C21 C22 -93.6(3) . . . . ?
C7 C6 C21 C26 82.6(4) . . . . ?
C7 C8 C9 N2 -2.0(4) . . . . ?
C7 C8 C9 C10 176.9(3) . . . . ?
C7 C8 C17 C16 -176.7(3) . . . . ?
C7 C18 C19 C2 -121.7(5) . . . . ?
C7 C18 C20 N1 36.3(3) . . . . ?
C8 C7 C14 N2 -0.8(4) . . . . ?
C8 C7 C14 C15 175.6(3) . . . . ?
C8 C7 C18 C19 -39.1(4) . . . . ?
C8 C7 C18 C20 87.1(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 N2 C14 C7 -0.3(4) . . . . ?
C9 N2 C14 C15 -176.8(3) . . . . ?
C9 C8 C17 C16 1.1(5) . . . . ?
C9 C10 C11 C16 0.7(6) . . . . ?
C10 C11 C16 C17 -1.0(6) . . . . ?
C11 C16 C17 C8 0.0(6) . . . . ?
C12 C28 C3 C4 2.6(6) . . . . ?
C14 N2 C9 C8 1.5(4) . . . . ?
C14 N2 C9 C10 -177.4(3) . . . . ?
C14 C7 C8 C9 1.6(3) . . . . ?
C14 C7 C8 C17 179.6(4) . . . . ?
C14 C7 C18 C19 72.9(4) . . . . ?
C14 C7 C18 C20 -160.8(3) . . . . ?
C17 C8 C9 N2 179.6(3) . . . . ?
C17 C8 C9 C10 -1.4(5) . . . . ?
C18 C7 C8 C9 120.3(3) . . . . ?
C18 C7 C8 C17 -61.6(5) . . . . ?
C18 C7 C14 N2 -122.3(3) . . . . ?
C18 C7 C14 C15 54.1(4) . . . . ?
C19 C18 C20 N1 163.0(3) . . . . ?
C20 N1 C6 C7 -3.7(3) . . . . ?
C20 N1 C6 C21 -127.4(3) . . . . ?
C20 C18 C19 C2 118.9(5) . . . . ?
C21 C6 C7 C8 22.5(4) . . . . ?
C21 C6 C7 C14 -91.3(3) . . . . ?
C21 C6 C7 C18 148.1(3) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C22 C21 C26 C25 3.6(5) . . . . ?
C22 C21 C26 C27 -175.4(3) . . . . ?
C22 C23 C24 C25 1.9(6) . . . . ?
C23 C24 C25 C26 -1.6(6) . . . . ?
C24 C25 C26 C21 -1.2(6) . . . . ?
C24 C25 C26 C27 177.8(4) . . . . ?
C26 C21 C22 C23 -3.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xs20210309_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 2069356'
loop_
_audit_author_name
_audit_author_address
' Chu'
;China West Normal University
China
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-04-25 downloaded from the CCDC.
;
_audit_creation_date             2021-03-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H28 N2 O2 S'
_chemical_formula_sum            'C27 H28 N2 O2 S'
_chemical_formula_weight         444.57
_chemical_absolute_configuration ?
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.548(6)
_cell_length_b                   14.915(10)
_cell_length_c                   10.120(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.501(17)
_cell_angle_gamma                90
_cell_volume                     1192.1(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6548
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      2.56
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   0.2
_exptl_transmission_factor_min   0.13
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.035
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3862
_reflns_number_total             4704
_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_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1543 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4704
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.061
_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)+(0.0483P)²+0.0320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C15(H15), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C)
;
_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 0.35439(9) 0.48908(5) 0.32349(7) 0.0371(2) Uani 1 1 d . . . . .
O1 O 0.2795(3) 0.55085(15) 0.3895(2) 0.0477(6) Uani 1 1 d . . . . .
O2 O 0.2499(3) 0.43002(15) 0.2144(2) 0.0455(5) Uani 1 1 d . . . . .
C3 C 0.8853(8) 0.7259(4) 0.4616(6) 0.0861(16) Uani 1 1 d . . . . .
N1 N 0.4611(3) 0.54830(16) 0.2516(2) 0.0348(6) Uani 1 1 d . . . . .
N2 N 0.8679(3) 0.4786(2) 0.0690(3) 0.0451(7) Uani 1 1 d . . . . .
H2 H 0.962(5) 0.464(2) 0.067(4) 0.054 Uiso 1 1 d . U . . .
C1 C 0.8498(6) 0.2643(3) 0.7957(4) 0.0795(13) Uani 1 1 d . . . . .
H1A H 0.830559 0.201859 0.772154 0.119 Uiso 1 1 calc R U . . .
H1B H 0.833019 0.276097 0.882588 0.119 Uiso 1 1 calc R U . . .
H1C H 0.963816 0.279628 0.808459 0.119 Uiso 1 1 calc R U . . .
C2 C 0.7276(5) 0.3198(2) 0.6762(3) 0.0506(8) Uani 1 1 d . . . . .
C27 C 0.6890(5) 0.4067(2) 0.7018(3) 0.0590(10) Uani 1 1 d . . . . .
H27 H 0.741456 0.430775 0.793020 0.071 Uiso 1 1 calc R U . . .
C4 C 0.5756(5) 0.4579(2) 0.5961(3) 0.0512(9) Uani 1 1 d . . . . .
H4 H 0.550820 0.515863 0.615773 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4981(4) 0.4228(2) 0.4599(3) 0.0372(7) Uani 1 1 d . . . . .
C6 C 0.5343(3) 0.5014(2) 0.1597(3) 0.0349(6) Uani 1 1 d . . . . .
H6 H 0.546309 0.437787 0.186251 0.042 Uiso 1 1 calc R U . . .
C7 C 0.7174(4) 0.5423(2) 0.2021(3) 0.0357(7) Uani 1 1 d . . . . .
C8 C 0.7327(4) 0.6069(2) 0.0919(3) 0.0363(7) Uani 1 1 d . . . . .
C9 C 0.6761(4) 0.6937(2) 0.0569(3) 0.0480(8) Uani 1 1 d . . . . .
H9 H 0.616019 0.722044 0.104537 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7092(5) 0.7384(2) -0.0492(4) 0.0560(10) Uani 1 1 d . . . . .
H10 H 0.671459 0.796945 -0.072760 0.067 Uiso 1 1 calc R U . . .
C11 C 0.7969(5) 0.6970(3) -0.1194(4) 0.0577(10) Uani 1 1 d . . . . .
H11 H 0.818245 0.727859 -0.190532 0.069 Uiso 1 1 calc R U . . .
C12 C 0.6494(5) 0.2864(2) 0.5403(3) 0.0480(8) Uani 1 1 d . . . . .
H12 H 0.674412 0.228467 0.520648 0.058 Uiso 1 1 calc R U . . .
C13 C 0.5352(4) 0.3365(2) 0.4327(3) 0.0411(7) Uani 1 1 d . . . . .
H13 H 0.482933 0.312221 0.341657 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5804(4) 0.6152(2) 0.3421(3) 0.0428(8) Uani 1 1 d . . . . .
H14A H 0.575140 0.617652 0.436139 0.051 Uiso 1 1 calc R U . . .
H14B H 0.555784 0.674201 0.298909 0.051 Uiso 1 1 calc R U . . .
C15 C 0.7516(4) 0.5829(2) 0.3518(3) 0.0424(7) Uani 1 1 d . . . . .
H15 H 0.784812 0.533432 0.420788 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8900(5) 0.6504(3) 0.4008(3) 0.0586(10) Uani 1 1 d . . . . .
H16 H 0.988553 0.637055 0.386289 0.070 Uiso 1 1 calc R U . . .
C17 C 0.8221(4) 0.5666(2) 0.0202(3) 0.0398(7) Uani 1 1 d . . . . .
C18 C 0.8547(5) 0.6101(3) -0.0871(3) 0.0531(9) Uani 1 1 d . . . . .
H18 H 0.913595 0.581852 -0.135925 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8552(4) 0.4726(2) 0.2090(3) 0.0461(8) Uani 1 1 d . . . . .
H19 H 0.962716 0.494199 0.280198 0.055 Uiso 1 1 calc R U . . .
C20 C 0.8353(6) 0.3765(3) 0.2455(5) 0.0746(13) Uani 1 1 d . . . . .
H20A H 0.740869 0.350144 0.169681 0.112 Uiso 1 1 calc R U . . .
H20B H 0.815855 0.374378 0.332827 0.112 Uiso 1 1 calc R U . . .
H20C H 0.936525 0.343809 0.257382 0.112 Uiso 1 1 calc R U . . .
C21 C 0.4197(4) 0.5083(2) 0.0029(3) 0.0409(8) Uani 1 1 d . . . . .
C22 C 0.3174(5) 0.5815(3) -0.0509(4) 0.0635(10) Uani 1 1 d . . . . .
H22 H 0.316860 0.628522 0.009290 0.076 Uiso 1 1 calc R U . . .
C23 C 0.2146(6) 0.5853(4) -0.1962(5) 0.0855(15) Uani 1 1 d . . . . .
H23 H 0.145824 0.635037 -0.232298 0.103 Uiso 1 1 calc R U . . .
C24 C 0.2138(6) 0.5174(5) -0.2849(4) 0.100(2) Uani 1 1 d . . . . .
H24 H 0.144358 0.520450 -0.381479 0.120 Uiso 1 1 calc R U . . .
C25 C 0.3141(7) 0.4450(4) -0.2332(5) 0.0931(17) Uani 1 1 d . . . . .
H25 H 0.313231 0.398139 -0.294074 0.112 Uiso 1 1 calc R U . . .
C26 C 0.4192(5) 0.4406(3) -0.0880(4) 0.0630(10) Uani 1 1 d . . . . .
H26 H 0.489236 0.391139 -0.053221 0.076 Uiso 1 1 calc R U . . .
H3A H 0.795(6) 0.742(3) 0.483(5) 0.072(15) Uiso 1 1 d . . . . .
H3B H 0.969(7) 0.762(3) 0.482(5) 0.080(15) 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 O1 1.426(2) . ?
S1 O2 1.428(2) . ?
S1 N1 1.628(2) . ?
S1 C5 1.758(3) . ?
C3 C16 1.291(7) . ?
C3 H3A 0.91(5) . ?
C3 H3B 0.85(5) . ?
N1 C6 1.481(4) . ?
N1 C14 1.469(4) . ?
N2 H2 0.84(4) . ?
N2 C17 1.404(5) . ?
N2 C19 1.465(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.507(5) . ?
C2 C27 1.386(5) . ?
C2 C12 1.372(5) . ?
C27 H27 0.9300 . ?
C27 C4 1.369(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(4) . ?
C5 C13 1.379(4) . ?
C6 H6 0.9800 . ?
C6 C7 1.578(4) . ?
C6 C21 1.516(4) . ?
C7 C8 1.517(4) . ?
C7 C15 1.553(4) . ?
C7 C19 1.553(4) . ?
C8 C9 1.380(4) . ?
C8 C17 1.378(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(5) . ?
C11 H11 0.9300 . ?
C11 C18 1.381(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(5) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.508(5) . ?
C15 H15 0.9800 . ?
C15 C16 1.486(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9800 . ?
C19 C20 1.505(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.375(5) . ?
C21 C26 1.365(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.352(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.354(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.400(6) . ?
C26 H26 0.9300 . ?

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
O1 S1 O2 120.08(14) . . ?
O1 S1 N1 106.73(14) . . ?
O1 S1 C5 107.41(14) . . ?
O2 S1 N1 106.30(13) . . ?
O2 S1 C5 107.63(14) . . ?
N1 S1 C5 108.23(14) . . ?
C16 C3 H3A 122(3) . . ?
C16 C3 H3B 119(3) . . ?
H3A C3 H3B 119(4) . . ?
C6 N1 S1 117.90(19) . . ?
C14 N1 S1 117.62(18) . . ?
C14 N1 C6 110.7(2) . . ?
C17 N2 H2 112(2) . . ?
C17 N2 C19 106.5(3) . . ?
C19 N2 H2 116(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C27 C2 C1 120.3(3) . . ?
C12 C2 C1 121.8(3) . . ?
C12 C2 C27 117.9(3) . . ?
C2 C27 H27 119.2 . . ?
C4 C27 C2 121.6(3) . . ?
C4 C27 H27 119.2 . . ?
C27 C4 H4 120.2 . . ?
C27 C4 C5 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 S1 119.6(2) . . ?
C13 C5 S1 120.9(2) . . ?
C13 C5 C4 119.5(3) . . ?
N1 C6 H6 108.1 . . ?
N1 C6 C7 105.1(2) . . ?
N1 C6 C21 111.5(2) . . ?
C7 C6 H6 108.1 . . ?
C21 C6 H6 108.1 . . ?
C21 C6 C7 115.7(2) . . ?
C8 C7 C6 113.7(2) . . ?
C8 C7 C15 115.6(3) . . ?
C8 C7 C19 100.4(2) . . ?
C15 C7 C6 102.3(2) . . ?
C19 C7 C6 114.2(3) . . ?
C19 C7 C15 111.2(2) . . ?
C9 C8 C7 131.7(3) . . ?
C17 C8 C7 109.3(3) . . ?
C17 C8 C9 119.0(3) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C18 121.4(3) . . ?
C18 C11 H11 119.3 . . ?
C2 C12 H12 119.2 . . ?
C13 C12 C2 121.6(3) . . ?
C13 C12 H12 119.2 . . ?
C5 C13 H13 120.1 . . ?
C12 C13 C5 119.9(3) . . ?
C12 C13 H13 120.1 . . ?
N1 C14 H14A 110.9 . . ?
N1 C14 H14B 110.9 . . ?
N1 C14 C15 104.4(2) . . ?
H14A C14 H14B 108.9 . . ?
C15 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
C7 C15 H15 107.2 . . ?
C14 C15 C7 104.2(2) . . ?
C14 C15 H15 107.2 . . ?
C16 C15 C7 114.7(3) . . ?
C16 C15 C14 115.8(3) . . ?
C16 C15 H15 107.2 . . ?
C3 C16 C15 125.7(5) . . ?
C3 C16 H16 117.2 . . ?
C15 C16 H16 117.2 . . ?
C8 C17 N2 111.0(3) . . ?
C8 C17 C18 121.9(3) . . ?
C18 C17 N2 127.1(3) . . ?
C11 C18 C17 117.7(3) . . ?
C11 C18 H18 121.1 . . ?
C17 C18 H18 121.1 . . ?
N2 C19 C7 104.5(2) . . ?
N2 C19 H19 107.2 . . ?
N2 C19 C20 110.7(3) . . ?
C7 C19 H19 107.2 . . ?
C20 C19 C7 119.5(3) . . ?
C20 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C6 121.8(3) . . ?
C26 C21 C6 119.3(3) . . ?
C26 C21 C22 118.9(3) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(4) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(5) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.5(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?

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 N1 C6 C7 -138.0(2) . . . . ?
S1 N1 C6 C21 95.9(3) . . . . ?
S1 N1 C14 C15 116.2(2) . . . . ?
S1 C5 C13 C12 179.1(2) . . . . ?
O1 S1 N1 C6 -172.36(19) . . . . ?
O1 S1 N1 C14 50.9(2) . . . . ?
O1 S1 C5 C4 -28.4(3) . . . . ?
O1 S1 C5 C13 151.9(3) . . . . ?
O2 S1 N1 C6 -43.1(2) . . . . ?
O2 S1 N1 C14 -179.8(2) . . . . ?
O2 S1 C5 C4 -159.0(3) . . . . ?
O2 S1 C5 C13 21.3(3) . . . . ?
N1 S1 C5 C4 86.5(3) . . . . ?
N1 S1 C5 C13 -93.2(3) . . . . ?
N1 C6 C7 C8 -105.3(3) . . . . ?
N1 C6 C7 C15 20.1(3) . . . . ?
N1 C6 C7 C19 140.3(2) . . . . ?
N1 C6 C21 C22 31.1(4) . . . . ?
N1 C6 C21 C26 -149.8(3) . . . . ?
N1 C14 C15 C7 35.8(3) . . . . ?
N1 C14 C15 C16 162.8(2) . . . . ?
N2 C17 C18 C11 179.5(3) . . . . ?
C1 C2 C27 C4 -178.5(4) . . . . ?
C1 C2 C12 C13 178.4(4) . . . . ?
C2 C27 C4 C5 -0.5(6) . . . . ?
C2 C12 C13 C5 0.6(5) . . . . ?
C27 C2 C12 C13 -0.6(5) . . . . ?
C27 C4 C5 S1 -179.2(3) . . . . ?
C27 C4 C5 C13 0.5(5) . . . . ?
C4 C5 C13 C12 -0.6(5) . . . . ?
C5 S1 N1 C6 72.3(2) . . . . ?
C5 S1 N1 C14 -64.5(2) . . . . ?
C6 N1 C14 C15 -23.5(3) . . . . ?
C6 C7 C8 C9 74.1(4) . . . . ?
C6 C7 C8 C17 -106.6(3) . . . . ?
C6 C7 C15 C14 -34.2(3) . . . . ?
C6 C7 C15 C16 -161.8(3) . . . . ?
C6 C7 C19 N2 95.9(3) . . . . ?
C6 C7 C19 C20 -28.6(4) . . . . ?
C6 C21 C22 C23 179.7(3) . . . . ?
C6 C21 C26 C25 179.7(4) . . . . ?
C7 C6 C21 C22 -88.9(4) . . . . ?
C7 C6 C21 C26 90.3(4) . . . . ?
C7 C8 C9 C10 179.4(3) . . . . ?
C7 C8 C17 N2 1.1(3) . . . . ?
C7 C8 C17 C18 179.7(3) . . . . ?
C7 C15 C16 C3 136.3(4) . . . . ?
C8 C7 C15 C14 89.9(3) . . . . ?
C8 C7 C15 C16 -37.7(4) . . . . ?
C8 C7 C19 N2 -26.1(3) . . . . ?
C8 C7 C19 C20 -150.6(3) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C8 C17 C18 C11 1.1(5) . . . . ?
C9 C8 C17 N2 -179.6(3) . . . . ?
C9 C8 C17 C18 -0.9(4) . . . . ?
C9 C10 C11 C18 0.0(6) . . . . ?
C10 C11 C18 C17 -0.6(5) . . . . ?
C12 C2 C27 C4 0.6(6) . . . . ?
C14 N1 C6 C7 1.6(3) . . . . ?
C14 N1 C6 C21 -124.5(3) . . . . ?
C14 C15 C16 C3 14.8(5) . . . . ?
C15 C7 C8 C9 -43.8(5) . . . . ?
C15 C7 C8 C17 135.4(3) . . . . ?
C15 C7 C19 N2 -149.0(3) . . . . ?
C15 C7 C19 C20 86.5(4) . . . . ?
C17 N2 C19 C7 28.3(3) . . . . ?
C17 N2 C19 C20 158.2(3) . . . . ?
C17 C8 C9 C10 0.3(5) . . . . ?
C19 N2 C17 C8 -19.0(3) . . . . ?
C19 N2 C17 C18 162.5(3) . . . . ?
C19 C7 C8 C9 -163.5(3) . . . . ?
C19 C7 C8 C17 15.8(3) . . . . ?
C19 C7 C15 C14 -156.5(3) . . . . ?
C19 C7 C15 C16 75.9(4) . . . . ?
C21 C6 C7 C8 18.2(4) . . . . ?
C21 C6 C7 C15 143.5(3) . . . . ?
C21 C6 C7 C19 -96.3(3) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C22 C21 C26 C25 -1.1(5) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C23 C24 C25 C26 -0.3(8) . . . . ?
C24 C25 C26 C21 1.0(7) . . . . ?
C26 C21 C22 C23 0.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
