# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_20220906zm01_0m
_database_code_depnum_ccdc_archive 'CCDC 2235404'
loop_
_audit_author_name
_audit_author_address
'wenqi liu'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
lywang@zjnu.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H31 N O6 S'
_chemical_formula_sum            'C30 H31 N O6 S'
_chemical_formula_weight         533.62
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   14.656(5)
_cell_length_b                   9.799(4)
_cell_length_c                   19.177(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.933(14)
_cell_angle_gamma                90
_cell_volume                     2713.1(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.784
_cell_measurement_theta_min      2.341
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0895 before and 0.0671 after correction.
The Ratio of minimum to maximum transmission is 0.8172.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.36
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36659
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.679
_diffrn_reflns_theta_min         2.341
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_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           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3878
_reflns_number_total             6247
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6247
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.043
_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)+(0.0902P)²+0.4052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1665
_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. Rigid bond restraints
 C29B, C30A, C30B, C29A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C30A \\sim C30B \\sim C29B \\sim C29A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(S1) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C29B, C30A, C30B, C29A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: C29B(0.5) H29A(0.5) H29B(0.5) C30B(0.5) H30A(0.5) H30B(0.5)
 H30C(0.5) C29A(0.5) H29C(0.5) H29D(0.5) C30A(0.5) H30D(0.5) H30E(0.5) H30F(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C13(H13A,H13B), C12(H12A,H12B), C29B(H29A,H29B), C29A(H29C,H29D)
6.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C15(H15), C8(H8), C24(H24), C21(H21), C19(H19), C22(H22), C6(H6),
 C16(H16), C2(H2), C18(H18), C1(H1), C3(H3), C4(H4)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C30B(H30A,H30B,H30C), C30A(H30D,
 H30E,H30F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.69061(4) 0.65157(5) 0.68614(3) 0.0581(2) Uani 1 1 d . U . . .
O4 O 0.86630(12) 0.70249(19) 0.48987(8) 0.0772(5) Uani 1 1 d . . . . .
O2 O 0.66539(14) 0.52022(15) 0.65874(9) 0.0816(5) Uani 1 1 d . . . . .
N1 N 0.70459(12) 0.74465(17) 0.61872(8) 0.0546(4) Uani 1 1 d . . . . .
O1 O 0.77146(11) 0.66869(17) 0.73774(8) 0.0728(5) Uani 1 1 d . U . . .
O3 O 0.28219(11) 0.86276(17) 0.48400(9) 0.0712(4) Uani 1 1 d . . . . .
O5 O 0.67326(14) 0.5364(2) 0.39539(10) 0.0971(6) Uani 1 1 d . . . . .
C20 C 0.55823(15) 0.7484(2) 0.53288(10) 0.0533(5) Uani 1 1 d . . . . .
O6 O 0.63900(14) 0.7569(2) 0.39433(8) 0.0866(6) Uani 1 1 d . . . . .
C14 C 0.59776(14) 0.7176(2) 0.72267(10) 0.0547(5) Uani 1 1 d . . . . .
C10 C 0.65664(15) 0.7140(2) 0.54830(10) 0.0540(5) Uani 1 1 d . . . . .
C25 C 0.49617(17) 0.6722(2) 0.48521(12) 0.0621(6) Uani 1 1 d . . . . .
H25 H 0.517780 0.595696 0.464433 0.075 Uiso 1 1 calc R U . . .
C15 C 0.61328(16) 0.8217(2) 0.77151(11) 0.0631(6) Uani 1 1 d . . . . .
H15 H 0.672337 0.857916 0.785008 0.076 Uiso 1 1 calc R U . . .
C8 C 0.85662(15) 0.8681(2) 0.64132(11) 0.0595(5) Uani 1 1 d . . . . .
H8 H 0.888035 0.871797 0.687759 0.071 Uiso 1 1 calc R U . . .
C7 C 0.90829(16) 0.8553(2) 0.59072(11) 0.0602(5) Uani 1 1 d . . . . .
C11 C 0.70705(16) 0.6619(2) 0.50243(11) 0.0605(5) Uani 1 1 d . . . . .
C24 C 0.40488(17) 0.7057(2) 0.46785(12) 0.0660(6) Uani 1 1 d . . . . .
H24 H 0.365300 0.652863 0.435499 0.079 Uiso 1 1 calc R U . . .
C9 C 0.75334(14) 0.8770(2) 0.63073(11) 0.0561(5) Uani 1 1 d . . . . .
H9A H 0.735865 0.919802 0.672087 0.067 Uiso 1 1 calc R U . . .
H9B H 0.732306 0.935755 0.590470 0.067 Uiso 1 1 calc R U . . .
C21 C 0.52171(15) 0.85928(19) 0.56452(10) 0.0532(5) Uani 1 1 d . . . . .
H21 H 0.560561 0.910608 0.598080 0.064 Uiso 1 1 calc R U . . .
C13 C 0.86769(18) 0.8403(3) 0.51344(12) 0.0713(6) Uani 1 1 d . . . . .
H13A H 0.804916 0.875629 0.505308 0.086 Uiso 1 1 calc R U . . .
H13B H 0.903639 0.894676 0.485708 0.086 Uiso 1 1 calc R U . . .
C19 C 0.51015(17) 0.6668(2) 0.70141(12) 0.0682(6) Uani 1 1 d . . . . .
H19 H 0.499528 0.597841 0.667683 0.082 Uiso 1 1 calc R U . . .
C22 C 0.43058(15) 0.8943(2) 0.54751(10) 0.0563(5) Uani 1 1 d . . . . .
H22 H 0.408155 0.969476 0.568883 0.068 Uiso 1 1 calc R U . . .
C5 C 1.01123(16) 0.8525(2) 0.60815(12) 0.0631(6) Uani 1 1 d . . . . .
C23 C 0.37147(15) 0.8181(2) 0.49847(11) 0.0566(5) Uani 1 1 d . . . . .
C28 C 0.67083(17) 0.6426(3) 0.42543(12) 0.0683(6) Uani 1 1 d . . . . .
C12 C 0.80592(18) 0.6183(3) 0.52143(13) 0.0715(7) Uani 1 1 d . . . . .
H12A H 0.824380 0.621174 0.572472 0.086 Uiso 1 1 calc R U . . .
H12B H 0.811695 0.524795 0.506227 0.086 Uiso 1 1 calc R U . . .
C6 C 1.05747(18) 0.9560(3) 0.64551(14) 0.0805(7) Uani 1 1 d . . . . .
H6 H 1.024239 1.026839 0.661490 0.097 Uiso 1 1 calc R U . . .
C16 C 0.5391(2) 0.8717(3) 0.80031(13) 0.0798(7) Uani 1 1 d . . . . .
H16 H 0.549371 0.941230 0.833732 0.096 Uiso 1 1 calc R U . . .
C2 C 1.2028(2) 0.8568(4) 0.63831(15) 0.0908(9) Uani 1 1 d . . . . .
H2 H 1.267142 0.859344 0.648071 0.109 Uiso 1 1 calc R U . . .
C18 C 0.43795(18) 0.7194(3) 0.73069(14) 0.0805(8) Uani 1 1 d . . . . .
H18 H 0.378641 0.684802 0.716063 0.097 Uiso 1 1 calc R U . . .
C1 C 1.1527(2) 0.9582(4) 0.66026(16) 0.0950(9) Uani 1 1 d . . . . .
H1 H 1.182798 1.030744 0.685742 0.114 Uiso 1 1 calc R U . . .
C3 C 1.1585(2) 0.7516(4) 0.60205(19) 0.1064(10) Uani 1 1 d . . . . .
H3 H 1.192612 0.680050 0.587721 0.128 Uiso 1 1 calc R U . . .
C17 C 0.45080(18) 0.8207(3) 0.78053(14) 0.0793(8) Uani 1 1 d . . . . .
C26 C 0.2198(2) 0.7924(3) 0.43080(17) 0.0929(9) Uani 1 1 d . . . . .
H26A H 0.240992 0.800115 0.386292 0.139 Uiso 1 1 calc R U . . .
H26B H 0.159211 0.831894 0.426780 0.139 Uiso 1 1 calc R U . . .
H26C H 0.217323 0.697918 0.443485 0.139 Uiso 1 1 calc R U . . .
C4 C 1.0624(2) 0.7487(3) 0.58580(17) 0.0950(9) Uani 1 1 d . . . . .
H4 H 1.032682 0.676521 0.559757 0.114 Uiso 1 1 calc R U . . .
C27 C 0.3721(2) 0.8745(4) 0.81464(19) 0.1205(13) Uani 1 1 d . . . . .
H27A H 0.374838 0.833479 0.860406 0.181 Uiso 1 1 calc R U . . .
H27B H 0.314000 0.852488 0.785374 0.181 Uiso 1 1 calc R U . . .
H27C H 0.377564 0.971799 0.819748 0.181 Uiso 1 1 calc R U . . .
C29B C 0.5842(8) 0.7204(8) 0.3212(5) 0.087(2) Uani 0.5 1 d . U P A 2
H29A H 0.623043 0.734116 0.285636 0.105 Uiso 0.5 1 calc R U P A 2
H29B H 0.566739 0.624892 0.320509 0.105 Uiso 0.5 1 calc R U P A 2
C30B C 0.5085(7) 0.7968(13) 0.3057(8) 0.114(3) Uani 0.5 1 d . U P A 2
H30A H 0.455643 0.745311 0.313765 0.171 Uiso 0.5 1 calc R U P A 2
H30B H 0.500299 0.823787 0.256848 0.171 Uiso 0.5 1 calc R U P A 2
H30C H 0.514988 0.876630 0.335146 0.171 Uiso 0.5 1 calc R U P A 2
C29A C 0.6114(8) 0.7827(11) 0.3192(5) 0.104(3) Uani 0.5 1 d . U P A 1
H29C H 0.662964 0.828539 0.303597 0.124 Uiso 0.5 1 calc R U P A 1
H29D H 0.605252 0.694446 0.295972 0.124 Uiso 0.5 1 calc R U P A 1
C30A C 0.5436(9) 0.8460(13) 0.2962(8) 0.125(4) Uani 0.5 1 d . U P A 1
H30D H 0.500437 0.840698 0.328458 0.187 Uiso 0.5 1 calc R U P A 1
H30E H 0.515795 0.808763 0.251221 0.187 Uiso 0.5 1 calc R U P A 1
H30F H 0.559935 0.939661 0.290270 0.187 Uiso 0.5 1 calc R U P A 1


_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 1.4152(17) . ?
S1 N1 1.6239(17) . ?
S1 O1 1.4168(17) . ?
S1 C14 1.758(2) . ?
O4 C13 1.423(3) . ?
O4 C12 1.419(3) . ?
N1 C10 1.442(2) . ?
N1 C9 1.479(3) . ?
O3 C23 1.362(3) . ?
O3 C26 1.424(3) . ?
O5 C28 1.193(3) . ?
C20 C10 1.461(3) . ?
C20 C25 1.390(3) . ?
C20 C21 1.396(3) . ?
O6 C28 1.316(3) . ?
O6 C29B 1.533(9) . ?
O6 C29A 1.450(9) . ?
C14 C15 1.377(3) . ?
C14 C19 1.372(3) . ?
C10 C11 1.343(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.362(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.390(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.336(3) . ?
C8 C9 1.495(3) . ?
C7 C13 1.506(3) . ?
C7 C5 1.488(3) . ?
C11 C28 1.493(3) . ?
C11 C12 1.494(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.377(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C21 H21 0.9300 . ?
C21 C22 1.363(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C19 H19 0.9300 . ?
C19 C18 1.380(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(3) . ?
C5 C6 1.354(3) . ?
C5 C4 1.375(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C1 1.375(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(4) . ?
C2 H2 0.9300 . ?
C2 C1 1.346(4) . ?
C2 C3 1.346(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.368(4) . ?
C1 H1 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.389(4) . ?
C17 C27 1.516(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C4 H4 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29B H29A 0.9700 . ?
C29B H29B 0.9700 . ?
C29B C30B 1.329(12) . ?
C30B H30A 0.9600 . ?
C30B H30B 0.9600 . ?
C30B H30C 0.9600 . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.190(12) . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 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 N1 106.02(10) . . ?
O2 S1 C14 108.19(11) . . ?
N1 S1 C14 108.86(9) . . ?
O1 S1 O2 120.03(11) . . ?
O1 S1 N1 106.52(10) . . ?
O1 S1 C14 106.85(10) . . ?
C12 O4 C13 113.06(17) . . ?
C10 N1 S1 121.37(14) . . ?
C10 N1 C9 118.19(16) . . ?
C9 N1 S1 119.49(13) . . ?
C23 O3 C26 117.7(2) . . ?
C25 C20 C10 121.36(19) . . ?
C25 C20 C21 116.6(2) . . ?
C21 C20 C10 122.05(18) . . ?
C28 O6 C29B 107.8(4) . . ?
C28 O6 C29A 128.0(5) . . ?
C15 C14 S1 119.69(17) . . ?
C19 C14 S1 119.83(18) . . ?
C19 C14 C15 120.5(2) . . ?
N1 C10 C20 116.50(16) . . ?
C11 C10 N1 117.26(19) . . ?
C11 C10 C20 126.19(19) . . ?
C20 C25 H25 118.8 . . ?
C24 C25 C20 122.4(2) . . ?
C24 C25 H25 118.8 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.8(2) . . ?
C16 C15 H15 120.6 . . ?
C7 C8 H8 116.8 . . ?
C7 C8 C9 126.5(2) . . ?
C9 C8 H8 116.8 . . ?
C8 C7 C13 123.1(2) . . ?
C8 C7 C5 121.2(2) . . ?
C5 C7 C13 115.62(19) . . ?
C10 C11 C28 123.6(2) . . ?
C10 C11 C12 124.7(2) . . ?
C28 C11 C12 111.69(19) . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.7(2) . . ?
C23 C24 H24 120.2 . . ?
N1 C9 C8 114.88(17) . . ?
N1 C9 H9A 108.5 . . ?
N1 C9 H9B 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.70(19) . . ?
C22 C21 H21 119.2 . . ?
O4 C13 C7 112.75(19) . . ?
O4 C13 H13A 109.0 . . ?
O4 C13 H13B 109.0 . . ?
C7 C13 H13A 109.0 . . ?
C7 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C19 H19 120.4 . . ?
C14 C19 C18 119.2(2) . . ?
C18 C19 H19 120.4 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C6 C5 C7 120.0(2) . . ?
C6 C5 C4 117.9(2) . . ?
C4 C5 C7 122.0(2) . . ?
O3 C23 C24 124.7(2) . . ?
O3 C23 C22 115.59(19) . . ?
C24 C23 C22 119.7(2) . . ?
O5 C28 O6 124.2(2) . . ?
O5 C28 C11 123.6(2) . . ?
O6 C28 C11 112.2(2) . . ?
O4 C12 C11 112.3(2) . . ?
O4 C12 H12A 109.1 . . ?
O4 C12 H12B 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C1 121.2(3) . . ?
C1 C6 H6 119.4 . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.6(3) . . ?
C17 C16 H16 119.2 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C3 C2 C1 119.1(3) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 C19 122.1(2) . . ?
C17 C18 H18 118.9 . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.9(3) . . ?
C2 C1 H1 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C16 C17 C27 120.2(3) . . ?
C18 C17 C16 117.7(2) . . ?
C18 C17 C27 122.1(3) . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C17 C27 H27A 109.5 . . ?
C17 C27 H27B 109.5 . . ?
C17 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C29B H29A 109.4 . . ?
O6 C29B H29B 109.4 . . ?
H29A C29B H29B 108.0 . . ?
C30B C29B O6 111.0(9) . . ?
C30B C29B H29A 109.4 . . ?
C30B C29B H29B 109.4 . . ?
C29B C30B H30A 109.5 . . ?
C29B C30B H30B 109.5 . . ?
C29B C30B H30C 109.5 . . ?
H30A C30B H30B 109.5 . . ?
H30A C30B H30C 109.5 . . ?
H30B C30B H30C 109.5 . . ?
O6 C29A H29C 106.8 . . ?
O6 C29A H29D 106.8 . . ?
H29C C29A H29D 106.6 . . ?
C30A C29A O6 122.1(12) . . ?
C30A C29A H29C 106.8 . . ?
C30A C29A H29D 106.8 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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 C10 C20 75.0(2) . . . . ?
S1 N1 C10 C11 -107.5(2) . . . . ?
S1 N1 C9 C8 83.9(2) . . . . ?
S1 C14 C15 C16 -179.40(17) . . . . ?
S1 C14 C19 C18 179.82(17) . . . . ?
O2 S1 N1 C10 26.49(19) . . . . ?
O2 S1 N1 C9 -164.84(16) . . . . ?
O2 S1 C14 C15 159.63(17) . . . . ?
O2 S1 C14 C19 -21.5(2) . . . . ?
N1 S1 C14 C15 -85.58(19) . . . . ?
N1 S1 C14 C19 93.25(18) . . . . ?
N1 C10 C11 C28 -171.4(2) . . . . ?
N1 C10 C11 C12 7.6(3) . . . . ?
O1 S1 N1 C10 155.41(16) . . . . ?
O1 S1 N1 C9 -35.91(17) . . . . ?
O1 S1 C14 C15 29.09(19) . . . . ?
O1 S1 C14 C19 -152.08(17) . . . . ?
C20 C10 C11 C28 5.8(4) . . . . ?
C20 C10 C11 C12 -175.2(2) . . . . ?
C20 C25 C24 C23 -0.5(3) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C14 S1 N1 C10 -89.70(17) . . . . ?
C14 S1 N1 C9 78.97(17) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C14 C19 C18 C17 -0.1(4) . . . . ?
C10 N1 C9 C8 -107.1(2) . . . . ?
C10 C20 C25 C24 -177.2(2) . . . . ?
C10 C20 C21 C22 177.03(18) . . . . ?
C10 C11 C28 O5 -125.9(3) . . . . ?
C10 C11 C28 O6 56.2(3) . . . . ?
C10 C11 C12 O4 -112.9(2) . . . . ?
C25 C20 C10 N1 -148.70(19) . . . . ?
C25 C20 C10 C11 34.1(3) . . . . ?
C25 C20 C21 C22 -2.5(3) . . . . ?
C25 C24 C23 O3 178.5(2) . . . . ?
C25 C24 C23 C22 -1.2(3) . . . . ?
C15 C14 C19 C18 -1.4(3) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C15 C16 C17 C27 178.1(2) . . . . ?
C8 C7 C13 O4 -99.6(3) . . . . ?
C8 C7 C5 C6 -55.5(3) . . . . ?
C8 C7 C5 C4 126.3(3) . . . . ?
C7 C8 C9 N1 80.0(3) . . . . ?
C7 C5 C6 C1 -177.8(3) . . . . ?
C7 C5 C4 C3 178.7(3) . . . . ?
C9 N1 C10 C20 -93.8(2) . . . . ?
C9 N1 C10 C11 83.7(2) . . . . ?
C9 C8 C7 C13 -3.4(4) . . . . ?
C9 C8 C7 C5 177.80(19) . . . . ?
C21 C20 C10 N1 31.8(3) . . . . ?
C21 C20 C10 C11 -145.4(2) . . . . ?
C21 C20 C25 C24 2.2(3) . . . . ?
C21 C22 C23 O3 -178.74(18) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C13 O4 C12 C11 63.3(2) . . . . ?
C13 C7 C5 C6 125.6(2) . . . . ?
C13 C7 C5 C4 -52.6(3) . . . . ?
C19 C14 C15 C16 1.8(3) . . . . ?
C19 C18 C17 C16 1.1(4) . . . . ?
C19 C18 C17 C27 -177.7(2) . . . . ?
C5 C7 C13 O4 79.2(2) . . . . ?
C5 C6 C1 C2 -0.4(5) . . . . ?
C28 O6 C29B C30B 140.8(7) . . . . ?
C28 O6 C29A C30A 137.6(10) . . . . ?
C28 C11 C12 O4 66.2(2) . . . . ?
C12 O4 C13 C7 66.0(3) . . . . ?
C12 C11 C28 O5 55.0(3) . . . . ?
C12 C11 C28 O6 -122.9(2) . . . . ?
C6 C5 C4 C3 0.4(4) . . . . ?
C2 C3 C4 C5 -1.5(5) . . . . ?
C1 C2 C3 C4 1.6(5) . . . . ?
C3 C2 C1 C6 -0.6(5) . . . . ?
C26 O3 C23 C24 -3.3(3) . . . . ?
C26 O3 C23 C22 176.4(2) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C29B O6 C28 O5 14.9(5) . . . . ?
C29B O6 C28 C11 -167.3(4) . . . . ?
C29A O6 C28 O5 -7.7(7) . . . . ?
C29A O6 C28 C11 170.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
