# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 2284506'
loop_
_audit_author_name
_audit_author_address
luowenyi
;Guangxi University
China
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_audit_creation_date             2023-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 N2 O2 S'
_chemical_formula_sum            'C30 H26 N2 O2 S'
_chemical_formula_weight         478.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C120 H100 N4 O12 S4 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   10.65100(10)
_cell_length_b                   14.59910(10)
_cell_length_c                   16.0583(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.3000(10)
_cell_angle_gamma                90
_cell_volume                     2356.66(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    99.98(17)
_cell_measurement_theta_max      73.8230
_cell_measurement_theta_min      5.3520
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13469
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         4.205
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(17)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  22.00   0.50    0.50    --    0.00 -82.00 120.00  104
  2  ω    -30.00  15.00   0.50    0.50    --    0.00 -82.00-180.00   90
  3  ω    -29.00  30.00   0.50    0.50    --    0.00 -82.00 -30.00  118
  4  ω     98.00 185.00   0.50    1.02    --   95.80  82.00 150.00  174
  5  ω     72.00 109.00   0.50    1.02    --   95.80 -82.00 -60.00   74
  6  ω      7.00 119.00   0.50    1.02    --   95.80 -61.00 120.00  224
  7  ω      6.00  31.00   0.50    1.02    --   95.80 -82.00-120.00   50
  8  ω     82.00 156.00   0.50    1.02    --   95.80  61.00  60.00  148
  9  ω     53.00 110.00   0.50    1.02    --   95.80 -82.00 -30.00  114
 10  ω     60.00 104.00   0.50    1.02    --   95.80 -82.00-120.00   88
 11  ω     25.00  59.00   0.50    1.02    --   95.80 -82.00 120.00   68
 12  ω      9.00  34.00   0.50    1.02    --   95.80 -82.00-180.00   50
 13  ω     70.00  96.00   0.50    1.02    --   95.80 -82.00-180.00   52
 14  ω      7.00  40.00   0.50    1.02    --   95.80 -82.00 -30.00   66
 15  ω     47.00 104.00   0.50    1.02    --   95.80 -45.00-150.00  114
 16  ω      9.00  41.00   0.50    1.02    --   95.80 -45.00-150.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0352460000
_diffrn_orient_matrix_UB_12      0.0748598000
_diffrn_orient_matrix_UB_13      -0.0716434000
_diffrn_orient_matrix_UB_21      -0.0288995000
_diffrn_orient_matrix_UB_22      -0.0743499000
_diffrn_orient_matrix_UB_23      -0.0720030000
_diffrn_orient_matrix_UB_31      -0.1463019000
_diffrn_orient_matrix_UB_32      -0.0033604000
_diffrn_orient_matrix_UB_33      -0.0037598000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3989
_reflns_number_total             4203
_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       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.044
_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)+(0.0401P)²+1.1346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0815
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
1.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C11(H11), C13(H13), C16(H16),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
1.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_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
S5 S 0.70460(3) 0.14276(2) 0.56557(2) 0.01650(10) Uani 1 1 d . . . . .
O4 O 0.61468(9) 0.06977(7) 0.52387(6) 0.0224(2) Uani 1 1 d . . . . .
O3 O 0.70481(10) 0.22193(6) 0.51289(6) 0.0228(2) Uani 1 1 d . . . . .
N1 N 0.86641(10) 0.34946(7) 0.87237(7) 0.0165(2) Uani 1 1 d . . . . .
H1 H 0.946892 0.360517 0.909093 0.020 Uiso 1 1 calc R U . . .
N2 N 0.67782(11) 0.17634(7) 0.65536(7) 0.0168(2) Uani 1 1 d . . . . .
C1 C 0.70023(12) 0.31184(8) 0.74829(8) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.73297(13) 0.37331(9) 0.97361(8) 0.0189(3) Uani 1 1 d . . . . .
H2 H 0.806245 0.387162 1.024850 0.023 Uiso 1 1 calc R U . . .
C3 C 0.42060(15) 0.07803(10) 0.83161(9) 0.0259(3) Uani 1 1 d . . . . .
H3 H 0.407516 0.092299 0.885873 0.031 Uiso 1 1 calc R U . . .
C4 C 0.75068(12) 0.35514(8) 0.89292(8) 0.0163(3) Uani 1 1 d . . . . .
C5 C 0.33417(13) 0.56020(9) 0.55806(9) 0.0218(3) Uani 1 1 d . . . . .
H5 H 0.292464 0.618573 0.547721 0.026 Uiso 1 1 calc R U . . .
C6 C 0.94124(12) 0.31162(8) 0.74560(8) 0.0159(3) Uani 1 1 d . . . . .
C7 C 0.26256(13) 0.48207(10) 0.52324(9) 0.0216(3) Uani 1 1 d . . . . .
H7 H 0.171093 0.486699 0.488914 0.026 Uiso 1 1 calc R U . . .
C8 C 0.64366(13) 0.33363(9) 0.81608(8) 0.0165(3) Uani 1 1 d . . . . .
C9 C 0.45977(13) 0.03657(9) 0.67369(9) 0.0204(3) Uani 1 1 d . . . . .
H9 H 0.472450 0.022204 0.619315 0.024 Uiso 1 1 calc R U . . .
C10 C 0.83626(12) 0.32376(8) 0.78529(8) 0.0157(3) Uani 1 1 d . . . . .
C11 C 0.60484(14) 0.37035(9) 0.97596(9) 0.0220(3) Uani 1 1 d . . . . .
H11 H 0.589651 0.381659 1.030110 0.026 Uiso 1 1 calc R U . . .
C12 C 0.62788(12) 0.26663(8) 0.66393(8) 0.0156(3) Uani 1 1 d . . . . .
C13 C 1.01755(14) 0.32423(10) 0.62026(9) 0.0238(3) Uani 1 1 d . . . . .
H13 H 1.002140 0.342107 0.560818 0.029 Uiso 1 1 calc R U . . .
C14 C 0.45781(13) 0.38783(9) 0.58995(8) 0.0173(3) Uani 1 1 d . . . . .
C15 C 0.68835(13) 0.10831(9) 0.72574(8) 0.0186(3) Uani 1 1 d . . . . .
H15A H 0.749758 0.132563 0.782064 0.022 Uiso 1 1 calc R U . . .
H15B H 0.728436 0.051623 0.711827 0.022 Uiso 1 1 calc R U . . .
C16 C 0.51765(12) 0.29621(9) 0.60111(8) 0.0168(3) Uani 1 1 d . . . . .
H16 H 0.472423 0.252037 0.558247 0.020 Uiso 1 1 calc R U . . .
C17 C 0.86686(13) 0.09666(9) 0.60344(9) 0.0212(3) Uani 1 1 d . . . . .
H17A H 0.869289 0.044363 0.642211 0.032 Uiso 1 1 calc R U . . .
H17B H 0.929481 0.143631 0.636243 0.032 Uiso 1 1 calc R U . . .
H17C H 0.891893 0.076374 0.552908 0.032 Uiso 1 1 calc R U . . .
C18 C 1.06394(13) 0.27350(9) 0.79448(9) 0.0185(3) Uani 1 1 d . . . . .
H18 H 1.080767 0.257033 0.854424 0.022 Uiso 1 1 calc R U . . .
C19 C 0.52894(13) 0.46743(9) 0.62440(9) 0.0215(3) Uani 1 1 d . . . . .
H19 H 0.620222 0.463213 0.659235 0.026 Uiso 1 1 calc R U . . .
C20 C 0.55825(13) 0.08395(9) 0.73865(8) 0.0181(3) Uani 1 1 d . . . . .
C21 C 0.46781(14) 0.55233(9) 0.60832(9) 0.0234(3) Uani 1 1 d . . . . .
H21 H 0.517751 0.605803 0.631902 0.028 Uiso 1 1 calc R U . . .
C22 C 0.91934(13) 0.33784(9) 0.65824(9) 0.0192(3) Uani 1 1 d . . . . .
H22 H 0.837093 0.365037 0.624783 0.023 Uiso 1 1 calc R U . . .
C23 C 0.53714(14) 0.10500(9) 0.81741(9) 0.0219(3) Uani 1 1 d . . . . .
H23 H 0.602830 0.138074 0.861886 0.026 Uiso 1 1 calc R U . . .
C24 C 0.51388(13) 0.33291(9) 0.81999(9) 0.0201(3) Uani 1 1 d . . . . .
H24 H 0.439853 0.320302 0.768817 0.024 Uiso 1 1 calc R U . . .
C25 C 1.13805(14) 0.28468(10) 0.66860(9) 0.0241(3) Uani 1 1 d . . . . .
H25 H 1.204532 0.274776 0.642099 0.029 Uiso 1 1 calc R U . . .
C26 C 0.49609(14) 0.35094(9) 0.89991(9) 0.0224(3) Uani 1 1 d . . . . .
H26 H 0.408837 0.350194 0.903506 0.027 Uiso 1 1 calc R U . . .
C27 C 0.32373(14) 0.03056(10) 0.76711(10) 0.0262(3) Uani 1 1 d . . . . .
H27 H 0.244295 0.011964 0.776917 0.031 Uiso 1 1 calc R U . . .
C28 C 1.16122(13) 0.25962(9) 0.75580(9) 0.0219(3) Uani 1 1 d . . . . .
H28 H 1.243902 0.232886 0.789090 0.026 Uiso 1 1 calc R U . . .
C29 C 0.34348(14) 0.01029(10) 0.68793(9) 0.0241(3) Uani 1 1 d . . . . .
H29 H 0.276854 -0.021813 0.643181 0.029 Uiso 1 1 calc R U . . .
C30 C 0.32400(13) 0.39683(9) 0.53831(8) 0.0194(3) Uani 1 1 d . . . . .
H30 H 0.274265 0.343781 0.513113 0.023 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
S5 O4 1.4413(9) . ?
S5 O3 1.4326(10) . ?
S5 N2 1.6348(11) . ?
S5 C17 1.7648(13) . ?
N1 H1 0.8800 . ?
N1 C4 1.3799(17) . ?
N1 C10 1.3794(16) . ?
N2 C12 1.4450(16) . ?
N2 C15 1.4807(16) . ?
C1 C8 1.4432(17) . ?
C1 C10 1.3833(18) . ?
C1 C12 1.4746(17) . ?
C2 H2 0.9500 . ?
C2 C4 1.3951(18) . ?
C2 C11 1.3784(19) . ?
C3 H3 0.9500 . ?
C3 C23 1.391(2) . ?
C3 C27 1.382(2) . ?
C4 C8 1.4109(18) . ?
C5 H5 0.9500 . ?
C5 C7 1.383(2) . ?
C5 C21 1.3897(19) . ?
C6 C10 1.4693(18) . ?
C6 C18 1.3984(18) . ?
C6 C22 1.3973(18) . ?
C7 H7 0.9500 . ?
C7 C30 1.3895(19) . ?
C8 C24 1.4044(18) . ?
C9 H9 0.9500 . ?
C9 C20 1.3942(19) . ?
C9 C29 1.386(2) . ?
C11 H11 0.9500 . ?
C11 C26 1.407(2) . ?
C12 C16 1.3414(18) . ?
C13 H13 0.9500 . ?
C13 C22 1.3884(19) . ?
C13 C25 1.387(2) . ?
C14 C16 1.4670(18) . ?
C14 C19 1.3976(19) . ?
C14 C30 1.3981(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C20 1.5099(18) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C28 1.3877(19) . ?
C19 H19 0.9500 . ?
C19 C21 1.3841(19) . ?
C20 C23 1.3900(19) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C26 1.3831(19) . ?
C25 H25 0.9500 . ?
C25 C28 1.388(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

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
O4 S5 N2 110.40(6) . . ?
O4 S5 C17 107.63(6) . . ?
O3 S5 O4 116.91(6) . . ?
O3 S5 N2 108.28(6) . . ?
O3 S5 C17 108.59(6) . . ?
N2 S5 C17 104.29(6) . . ?
C4 N1 H1 125.3 . . ?
C10 N1 H1 125.3 . . ?
C10 N1 C4 109.37(10) . . ?
C12 N2 S5 122.31(8) . . ?
C12 N2 C15 118.46(10) . . ?
C15 N2 S5 118.74(9) . . ?
C8 C1 C12 124.74(11) . . ?
C10 C1 C8 106.71(11) . . ?
C10 C1 C12 127.30(11) . . ?
C4 C2 H2 121.4 . . ?
C11 C2 H2 121.4 . . ?
C11 C2 C4 117.29(12) . . ?
C23 C3 H3 119.8 . . ?
C27 C3 H3 119.8 . . ?
C27 C3 C23 120.30(13) . . ?
N1 C4 C2 129.73(12) . . ?
N1 C4 C8 107.75(11) . . ?
C2 C4 C8 122.44(12) . . ?
C7 C5 H5 120.4 . . ?
C7 C5 C21 119.26(12) . . ?
C21 C5 H5 120.4 . . ?
C18 C6 C10 120.56(11) . . ?
C22 C6 C10 120.26(12) . . ?
C22 C6 C18 119.18(12) . . ?
C5 C7 H7 119.9 . . ?
C5 C7 C30 120.20(12) . . ?
C30 C7 H7 119.9 . . ?
C4 C8 C1 106.90(11) . . ?
C24 C8 C1 134.00(12) . . ?
C24 C8 C4 119.02(12) . . ?
C20 C9 H9 119.8 . . ?
C29 C9 H9 119.8 . . ?
C29 C9 C20 120.41(13) . . ?
N1 C10 C1 109.24(11) . . ?
N1 C10 C6 121.13(11) . . ?
C1 C10 C6 129.62(11) . . ?
C2 C11 H11 119.3 . . ?
C2 C11 C26 121.42(12) . . ?
C26 C11 H11 119.3 . . ?
N2 C12 C1 113.50(10) . . ?
C16 C12 N2 118.70(11) . . ?
C16 C12 C1 127.49(12) . . ?
C22 C13 H13 119.8 . . ?
C25 C13 H13 119.8 . . ?
C25 C13 C22 120.38(13) . . ?
C19 C14 C16 123.57(12) . . ?
C19 C14 C30 118.01(12) . . ?
C30 C14 C16 118.34(12) . . ?
N2 C15 H15A 108.5 . . ?
N2 C15 H15B 108.5 . . ?
N2 C15 C20 114.92(10) . . ?
H15A C15 H15B 107.5 . . ?
C20 C15 H15A 108.5 . . ?
C20 C15 H15B 108.5 . . ?
C12 C16 C14 128.48(12) . . ?
C12 C16 H16 115.8 . . ?
C14 C16 H16 115.8 . . ?
S5 C17 H17A 109.5 . . ?
S5 C17 H17B 109.5 . . ?
S5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C18 H18 119.9 . . ?
C28 C18 C6 120.29(12) . . ?
C28 C18 H18 119.9 . . ?
C14 C19 H19 119.6 . . ?
C21 C19 C14 120.71(12) . . ?
C21 C19 H19 119.6 . . ?
C9 C20 C15 120.78(12) . . ?
C23 C20 C9 118.85(12) . . ?
C23 C20 C15 120.31(12) . . ?
C5 C21 H21 119.6 . . ?
C19 C21 C5 120.70(13) . . ?
C19 C21 H21 119.6 . . ?
C6 C22 H22 119.9 . . ?
C13 C22 C6 120.12(12) . . ?
C13 C22 H22 119.9 . . ?
C3 C23 H23 119.7 . . ?
C20 C23 C3 120.53(13) . . ?
C20 C23 H23 119.7 . . ?
C8 C24 H24 120.7 . . ?
C26 C24 C8 118.61(12) . . ?
C26 C24 H24 120.7 . . ?
C13 C25 H25 120.1 . . ?
C13 C25 C28 119.81(13) . . ?
C28 C25 H25 120.1 . . ?
C11 C26 H26 119.4 . . ?
C24 C26 C11 121.19(12) . . ?
C24 C26 H26 119.4 . . ?
C3 C27 H27 120.3 . . ?
C3 C27 C29 119.46(13) . . ?
C29 C27 H27 120.3 . . ?
C18 C28 C25 120.19(13) . . ?
C18 C28 H28 119.9 . . ?
C25 C28 H28 119.9 . . ?
C9 C29 C27 120.44(13) . . ?
C9 C29 H29 119.8 . . ?
C27 C29 H29 119.8 . . ?
C7 C30 C14 121.10(12) . . ?
C7 C30 H30 119.4 . . ?
C14 C30 H30 119.4 . . ?

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
S5 N2 C12 C1 -134.24(10) . . . . ?
S5 N2 C12 C16 51.75(15) . . . . ?
S5 N2 C15 C20 -110.89(11) . . . . ?
O4 S5 N2 C12 -114.09(10) . . . . ?
O4 S5 N2 C15 57.81(11) . . . . ?
O3 S5 N2 C12 15.05(11) . . . . ?
O3 S5 N2 C15 -173.04(9) . . . . ?
N1 C4 C8 C1 1.70(14) . . . . ?
N1 C4 C8 C24 178.85(11) . . . . ?
N2 C12 C16 C14 -172.09(12) . . . . ?
N2 C15 C20 C9 67.16(16) . . . . ?
N2 C15 C20 C23 -115.68(13) . . . . ?
C1 C8 C24 C26 174.47(14) . . . . ?
C1 C12 C16 C14 14.8(2) . . . . ?
C2 C4 C8 C1 -175.32(12) . . . . ?
C2 C4 C8 C24 1.83(19) . . . . ?
C2 C11 C26 C24 0.8(2) . . . . ?
C3 C27 C29 C9 0.6(2) . . . . ?
C4 N1 C10 C1 -0.37(14) . . . . ?
C4 N1 C10 C6 -179.49(11) . . . . ?
C4 C2 C11 C26 -0.8(2) . . . . ?
C4 C8 C24 C26 -1.74(19) . . . . ?
C5 C7 C30 C14 1.2(2) . . . . ?
C6 C18 C28 C25 0.9(2) . . . . ?
C7 C5 C21 C19 -0.6(2) . . . . ?
C8 C1 C10 N1 1.42(14) . . . . ?
C8 C1 C10 C6 -179.57(12) . . . . ?
C8 C1 C12 N2 -113.82(13) . . . . ?
C8 C1 C12 C16 59.55(19) . . . . ?
C8 C24 C26 C11 0.5(2) . . . . ?
C9 C20 C23 C3 0.95(19) . . . . ?
C10 N1 C4 C2 175.87(13) . . . . ?
C10 N1 C4 C8 -0.86(14) . . . . ?
C10 C1 C8 C4 -1.91(14) . . . . ?
C10 C1 C8 C24 -178.45(14) . . . . ?
C10 C1 C12 N2 51.69(17) . . . . ?
C10 C1 C12 C16 -134.93(15) . . . . ?
C10 C6 C18 C28 178.02(12) . . . . ?
C10 C6 C22 C13 -178.43(12) . . . . ?
C11 C2 C4 N1 -176.86(13) . . . . ?
C11 C2 C4 C8 -0.55(19) . . . . ?
C12 N2 C15 C20 61.33(15) . . . . ?
C12 C1 C8 C4 166.10(12) . . . . ?
C12 C1 C8 C24 -10.4(2) . . . . ?
C12 C1 C10 N1 -166.19(12) . . . . ?
C12 C1 C10 C6 12.8(2) . . . . ?
C13 C25 C28 C18 0.4(2) . . . . ?
C14 C19 C21 C5 0.4(2) . . . . ?
C15 N2 C12 C1 53.83(15) . . . . ?
C15 N2 C12 C16 -120.18(13) . . . . ?
C15 C20 C23 C3 -176.27(12) . . . . ?
C16 C14 C19 C21 177.22(13) . . . . ?
C16 C14 C30 C7 -178.22(12) . . . . ?
C17 S5 N2 C12 130.56(10) . . . . ?
C17 S5 N2 C15 -57.54(11) . . . . ?
C18 C6 C10 N1 37.48(18) . . . . ?
C18 C6 C10 C1 -141.43(14) . . . . ?
C18 C6 C22 C13 1.36(19) . . . . ?
C19 C14 C16 C12 23.2(2) . . . . ?
C19 C14 C30 C7 -1.42(19) . . . . ?
C20 C9 C29 C27 -0.2(2) . . . . ?
C21 C5 C7 C30 -0.2(2) . . . . ?
C22 C6 C10 N1 -142.73(12) . . . . ?
C22 C6 C10 C1 38.4(2) . . . . ?
C22 C6 C18 C28 -1.77(19) . . . . ?
C22 C13 C25 C28 -0.8(2) . . . . ?
C23 C3 C27 C29 -0.2(2) . . . . ?
C25 C13 C22 C6 -0.1(2) . . . . ?
C27 C3 C23 C20 -0.6(2) . . . . ?
C29 C9 C20 C15 176.62(12) . . . . ?
C29 C9 C20 C23 -0.58(19) . . . . ?
C30 C14 C16 C12 -160.16(13) . . . . ?
C30 C14 C19 C21 0.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.491
_oxdiff_exptl_absorpt_empirical_full_min 0.764
