# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_m_g_78_150k
_database_code_depnum_ccdc_archive 'CCDC 2527078'
loop_
_audit_author_name
_audit_author_address
MYJD
;Guangdong Pharmaceutical University
China
;
_audit_update_record             
;
2026-01-30 deposited with the CCDC.	2026-05-27 downloaded from the CCDC.
;
_audit_creation_date             2026-01-29
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H29 N3 O6 S'
_chemical_formula_sum            'C27 H29 N3 O6 S'
_chemical_formula_weight         523.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.34920(10)
_cell_length_b                   10.29990(10)
_cell_length_c                   17.91330(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.5770(10)
_cell_angle_gamma                90
_cell_volume                     2562.28(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15117
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7000
_cell_measurement_theta_min      4.2660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19963
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.853
_diffrn_reflns_theta_min         4.995
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     66.00  92.00   0.50    0.05    --   62.28  15.00-120.00   52
  2  ω     73.00 102.00   0.50    0.05    --   62.28  15.00-150.00   58
  3  ω     55.00 101.00   0.50    0.05    --   62.28  15.00 -60.00   92
  4  ω     70.00  96.00   0.50    0.05    --   71.30  15.00 -90.00   52
  5  ω     84.00 112.00   0.50    0.05    --   74.29  15.00-120.00   56
  6  ω     67.00  92.00   0.50    0.05    --   74.29  15.00 -60.00   50
  7  ω     67.00  92.00   0.50    0.05    --   62.28  15.00  30.00   50
  8  ω     72.00  98.00   0.50    0.05    --   74.29  15.00   0.00   52
  9  ω     74.00 115.00   0.50    0.05    --   74.29  15.00  30.00   82
 10  ω     56.00 103.00   0.50    0.05    --   62.28  15.00  90.00   94
 11  ω     58.00  97.00   0.50    0.05    --   62.28  15.00 150.00   78
 12  ω     76.00 101.00   0.50    0.05    --   74.29  15.00 120.00   50
 13  ω     68.00 110.00   0.50    0.05    --   74.29  15.00  90.00   84
 14  ω     67.00 112.00   0.50    0.05    --   74.29  15.00-180.00   90
 15  ω     37.00  78.00   0.50    0.05    --   62.28-125.00-180.00   82
 16  ω     32.00  78.00   0.50    0.05    --   62.28-125.00-150.00   92
 17  ω     32.00  71.00   0.50    0.05    --   62.28-125.00-120.00   78
 18  ω     35.00  79.00   0.50    0.05    --   71.30-125.00-150.00   88
 19  ω     46.00  72.00   0.50    0.05    --   62.28-125.00 -60.00   52
 20  ω     44.00  70.00   0.50    0.05    --   74.29-125.00 -90.00   52
 21  ω     37.00  88.00   0.50    0.05    --   74.29-125.00 -60.00  102
 22  ω     65.00  90.00   0.50    0.05    --   74.29-125.00-120.00   50
 23  ω     26.00  78.00   0.50    0.05    --   62.28-125.00  60.00  104
 24  ω     38.00  77.00   0.50    0.05    --   74.29-125.00 120.00   78
 25  ω     55.00  81.00   0.50    0.05    --   74.29-125.00 150.00   52
 26  ω     45.00  70.00   0.50    0.05    --   62.28-125.00 120.00   50
 27  ω     63.00  88.00   0.50    0.05    --   74.29-125.00-150.00   50
 28  ω     48.00  89.00   0.50    0.05    --   74.29-125.00-180.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0399669000
_diffrn_orient_matrix_UB_12      0.1279513000
_diffrn_orient_matrix_UB_13      -0.0239454000
_diffrn_orient_matrix_UB_21      -0.0289899000
_diffrn_orient_matrix_UB_22      -0.0433377000
_diffrn_orient_matrix_UB_23      -0.0850686000
_diffrn_orient_matrix_UB_31      -0.0991413000
_diffrn_orient_matrix_UB_32      0.0645336000
_diffrn_orient_matrix_UB_33      -0.0097444000
_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                4819
_reflns_number_total             4949
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4949
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.073
_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)+(0.0428P)²+1.9244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1002
_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
 O6-C29 \\sim O6-C26
 with sigma of 0.02
 C29-C28 \\sim C27-C26
 with sigma of 0.02
3. Rigid bond restraints
 C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.009
4. Uiso/Uaniso restraints and constraints
Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.009
5. Rigid body (RIGU) restrains
 O6, C25, C26, C27, C28, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.009
6. Others
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C26(H26A,H26B), C29(H29A,H29B)
7.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23)
7.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.26757(3) -0.02014(4) 0.19856(2) 0.02504(11) Uani 1 1 d . . . . .
O1 O 0.25917(9) 0.57804(13) 0.43767(7) 0.0381(3) Uani 1 1 d . . . . .
O2 O 0.47330(9) 0.69482(11) 0.30108(8) 0.0346(3) Uani 1 1 d . . . . .
O3 O 0.36519(8) 0.48546(10) 0.13287(6) 0.0258(2) Uani 1 1 d . . . . .
O4 O 0.20319(9) -0.12695(11) 0.17526(8) 0.0372(3) Uani 1 1 d . . . . .
O5 O 0.33141(9) -0.01898(12) 0.27407(7) 0.0352(3) Uani 1 1 d . . . . .
O6 O 0.44140(13) 0.7456(2) 0.48459(10) 0.0711(5) Uani 1 1 d D . . . .
N1 N 0.36418(10) 0.63815(13) 0.36811(8) 0.0256(3) Uani 1 1 d . . . . .
N2 N 0.39260(9) 0.50501(12) 0.26870(7) 0.0219(3) Uani 1 1 d . . . . .
N3 N 0.20337(9) 0.11204(12) 0.19254(7) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.27340(11) 0.43935(15) 0.33563(8) 0.0220(3) Uani 1 1 d . . . . .
C2 C 0.29585(11) 0.55439(16) 0.38496(9) 0.0254(3) Uani 1 1 d . . . . .
C3 C 0.41362(11) 0.61744(15) 0.31123(9) 0.0242(3) Uani 1 1 d . . . . .
C4 C 0.32405(10) 0.41543(14) 0.27991(8) 0.0201(3) Uani 1 1 d . . . . .
C5 C 0.30362(10) 0.30272(14) 0.23541(8) 0.0206(3) Uani 1 1 d . . . . .
H5 H 0.338814 0.283410 0.198400 0.025 Uiso 1 1 calc R U . . .
C6 C 0.23208(10) 0.21917(14) 0.24524(8) 0.0197(3) Uani 1 1 d . . . . .
C7 C 0.17945(10) 0.24273(15) 0.30049(8) 0.0213(3) Uani 1 1 d . . . . .
C8 C 0.20201(11) 0.35369(15) 0.34503(8) 0.0236(3) Uani 1 1 d . . . . .
H8 H 0.167963 0.371907 0.382952 0.028 Uiso 1 1 calc R U . . .
C9 C 0.43600(11) 0.48705(15) 0.20272(9) 0.0243(3) Uani 1 1 d . . . . .
H9A H 0.481900 0.558517 0.201996 0.029 Uiso 1 1 calc R U . . .
H9B H 0.472219 0.404284 0.208921 0.029 Uiso 1 1 calc R U . . .
C10 C 0.32395(13) 0.61047(17) 0.10966(11) 0.0339(4) Uani 1 1 d . . . . .
H10A H 0.373254 0.669171 0.098298 0.041 Uiso 1 1 calc R U . . .
H10B H 0.299474 0.649466 0.151544 0.041 Uiso 1 1 calc R U . . .
C11 C 0.24302(15) 0.5924(2) 0.03894(12) 0.0449(5) Uani 1 1 d . . . . .
H11A H 0.266641 0.545748 -0.000336 0.067 Uiso 1 1 calc R U . . .
H11B H 0.218113 0.677406 0.018779 0.067 Uiso 1 1 calc R U . . .
H11C H 0.191415 0.542113 0.052143 0.067 Uiso 1 1 calc R U . . .
C12 C 0.10150(11) 0.15478(15) 0.31115(8) 0.0223(3) Uani 1 1 d . . . . .
C13 C 0.00802(11) 0.20137(16) 0.30047(9) 0.0260(3) Uani 1 1 d . . . . .
H13 H -0.006084 0.289087 0.285406 0.031 Uiso 1 1 calc R U . . .
C14 C -0.06490(13) 0.12056(18) 0.31165(10) 0.0327(4) Uani 1 1 d . . . . .
H14 H -0.128811 0.152599 0.303063 0.039 Uiso 1 1 calc R U . . .
C15 C -0.04458(14) -0.00581(18) 0.33516(11) 0.0371(4) Uani 1 1 d . . . . .
H15 H -0.094422 -0.060807 0.342989 0.045 Uiso 1 1 calc R U . . .
C16 C 0.04853(15) -0.05285(17) 0.34742(10) 0.0361(4) Uani 1 1 d . . . . .
H16 H 0.062561 -0.139652 0.364507 0.043 Uiso 1 1 calc R U . . .
C17 C 0.12136(13) 0.02630(16) 0.33484(9) 0.0279(3) Uani 1 1 d . . . . .
H17 H 0.184802 -0.006946 0.342340 0.033 Uiso 1 1 calc R U . . .
C18 C 0.12731(11) 0.13923(14) 0.12390(8) 0.0206(3) Uani 1 1 d . . . . .
C19 C 0.03709(11) 0.08497(16) 0.11564(9) 0.0254(3) Uani 1 1 d . . . . .
H19 H 0.025094 0.027893 0.153832 0.030 Uiso 1 1 calc R U . . .
C20 C -0.03571(12) 0.11516(17) 0.05070(10) 0.0311(4) Uani 1 1 d . . . . .
H20 H -0.097760 0.077727 0.044131 0.037 Uiso 1 1 calc R U . . .
C21 C -0.01844(13) 0.19949(17) -0.00456(10) 0.0330(4) Uani 1 1 d . . . . .
H21 H -0.068578 0.219565 -0.048855 0.040 Uiso 1 1 calc R U . . .
C22 C 0.07163(13) 0.25449(17) 0.00465(9) 0.0330(4) Uani 1 1 d . . . . .
H22 H 0.083048 0.313303 -0.032930 0.040 Uiso 1 1 calc R U . . .
C23 C 0.14528(12) 0.22391(16) 0.06866(9) 0.0278(3) Uani 1 1 d . . . . .
H23 H 0.207525 0.260481 0.074751 0.033 Uiso 1 1 calc R U . . .
C24 C 0.33567(14) -0.00600(19) 0.12975(11) 0.0383(4) Uani 1 1 d . . . . .
H24A H 0.377138 0.070783 0.141306 0.057 Uiso 1 1 calc R U . . .
H24B H 0.292181 0.002777 0.078196 0.057 Uiso 1 1 calc R U . . .
H24C H 0.375578 -0.083691 0.131470 0.057 Uiso 1 1 calc R U . . .
C25 C 0.38293(17) 0.7595(2) 0.41315(12) 0.0441(5) Uani 1 1 d . . . . .
H25A H 0.4090(17) 0.824(2) 0.3821(14) 0.054(7) Uiso 1 1 d . . . . .
H25B H 0.3141(17) 0.789(2) 0.4221(13) 0.052(6) Uiso 1 1 d . . . . .
C26 C 0.5430(3) 0.7671(4) 0.48662(19) 0.0575(11) Uani 0.711(7) 1 d D . P A 1
H26A H 0.548741 0.817354 0.440870 0.069 Uiso 0.711(7) 1 calc R U P A 1
H26B H 0.576559 0.683053 0.486795 0.069 Uiso 0.711(7) 1 calc R U P A 1
C27 C 0.5863(2) 0.8411(4) 0.55894(19) 0.0493(9) Uani 0.711(7) 1 d D . P A 1
H27A H 0.556081 0.926904 0.556168 0.074 Uiso 0.711(7) 1 calc R U P A 1
H27B H 0.655660 0.851395 0.564557 0.074 Uiso 0.711(7) 1 calc R U P A 1
H27C H 0.575615 0.793600 0.603430 0.074 Uiso 0.711(7) 1 calc R U P A 1
C28 C 0.5921(11) 0.7933(16) 0.5204(11) 0.103(4) Uani 0.289(7) 1 d D U P A 2
H28A H 0.568153 0.869337 0.488474 0.155 Uiso 0.289(7) 1 calc R U P A 2
H28B H 0.656176 0.770142 0.514674 0.155 Uiso 0.289(7) 1 calc R U P A 2
H28C H 0.596124 0.813529 0.574619 0.155 Uiso 0.289(7) 1 calc R U P A 2
C29 C 0.5218(8) 0.6767(14) 0.4942(8) 0.092(2) Uani 0.289(7) 1 d D U P A 2
H29A H 0.528676 0.636726 0.445658 0.110 Uiso 0.289(7) 1 calc R U P A 2
H29B H 0.528010 0.609608 0.534757 0.110 Uiso 0.289(7) 1 calc R U P A 2


_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 O4 1.4296(12) . ?
S1 O5 1.4301(13) . ?
S1 N3 1.6321(13) . ?
S1 C24 1.7611(18) . ?
O1 C2 1.216(2) . ?
O2 C3 1.2166(19) . ?
O3 C9 1.3995(19) . ?
O3 C10 1.434(2) . ?
O6 C25 1.350(3) . ?
O6 C26 1.467(4) . ?
O6 C29 1.328(11) . ?
N1 C2 1.395(2) . ?
N1 C3 1.397(2) . ?
N1 C25 1.475(2) . ?
N2 C3 1.3772(19) . ?
N2 C4 1.3994(19) . ?
N2 C9 1.4797(19) . ?
N3 C6 1.4431(18) . ?
N3 C18 1.4512(18) . ?
C1 C2 1.465(2) . ?
C1 C4 1.397(2) . ?
C1 C8 1.394(2) . ?
C4 C5 1.397(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(2) . ?
C6 C7 1.409(2) . ?
C7 C8 1.385(2) . ?
C7 C12 1.488(2) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.499(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.392(2) . ?
C12 C17 1.397(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(2) . ?
C18 C23 1.391(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(2) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 1.00(3) . ?
C25 H25B 1.08(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.497(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.563(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?

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 S1 O5 119.71(8) . . ?
O4 S1 N3 108.07(7) . . ?
O4 S1 C24 106.91(9) . . ?
O5 S1 N3 105.78(7) . . ?
O5 S1 C24 108.97(9) . . ?
N3 S1 C24 106.75(8) . . ?
C9 O3 C10 113.72(12) . . ?
C25 O6 C26 112.6(2) . . ?
C29 O6 C25 119.5(6) . . ?
C2 N1 C3 125.25(13) . . ?
C2 N1 C25 116.55(14) . . ?
C3 N1 C25 118.18(14) . . ?
C3 N2 C4 122.62(13) . . ?
C3 N2 C9 117.99(12) . . ?
C4 N2 C9 118.98(12) . . ?
C6 N3 S1 122.08(10) . . ?
C6 N3 C18 115.89(11) . . ?
C18 N3 S1 120.56(10) . . ?
C4 C1 C2 119.92(14) . . ?
C8 C1 C2 119.74(14) . . ?
C8 C1 C4 120.34(14) . . ?
O1 C2 N1 120.62(14) . . ?
O1 C2 C1 123.93(15) . . ?
N1 C2 C1 115.44(13) . . ?
O2 C3 N1 120.99(14) . . ?
O2 C3 N2 122.18(14) . . ?
N2 C3 N1 116.82(13) . . ?
C1 C4 N2 119.82(13) . . ?
C5 C4 N2 121.35(13) . . ?
C5 C4 C1 118.83(13) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.99(13) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 N3 119.40(13) . . ?
C5 C6 C7 121.87(13) . . ?
C7 C6 N3 118.42(13) . . ?
C6 C7 C12 122.56(13) . . ?
C8 C7 C6 117.25(13) . . ?
C8 C7 C12 120.18(13) . . ?
C1 C8 H8 119.2 . . ?
C7 C8 C1 121.69(14) . . ?
C7 C8 H8 119.2 . . ?
O3 C9 N2 111.03(12) . . ?
O3 C9 H9A 109.4 . . ?
O3 C9 H9B 109.4 . . ?
N2 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O3 C10 H10A 110.1 . . ?
O3 C10 H10B 110.1 . . ?
O3 C10 C11 107.97(15) . . ?
H10A C10 H10B 108.4 . . ?
C11 C10 H10A 110.1 . . ?
C11 C10 H10B 110.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C7 120.13(14) . . ?
C13 C12 C17 118.96(14) . . ?
C17 C12 C7 120.87(14) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.53(16) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.07(17) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.04(16) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.28(17) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.09(16) . . ?
C16 C17 H17 120.0 . . ?
C19 C18 N3 119.77(13) . . ?
C19 C18 C23 120.88(14) . . ?
C23 C18 N3 119.30(13) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.03(15) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.45(16) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.11(15) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.06(16) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 120.3 . . ?
C22 C23 C18 119.46(15) . . ?
C22 C23 H23 120.3 . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 N1 114.41(19) . . ?
O6 C25 H25A 111.6(14) . . ?
O6 C25 H25B 105.1(12) . . ?
N1 C25 H25A 107.5(14) . . ?
N1 C25 H25B 105.6(13) . . ?
H25A C25 H25B 112.4(19) . . ?
O6 C26 H26A 110.3 . . ?
O6 C26 H26B 110.3 . . ?
O6 C26 C27 107.0(3) . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
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 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
O6 C29 C28 95.9(10) . . ?
O6 C29 H29A 112.6 . . ?
O6 C29 H29B 112.6 . . ?
C28 C29 H29A 112.6 . . ?
C28 C29 H29B 112.6 . . ?
H29A C29 H29B 110.1 . . ?

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 N3 C6 C5 77.63(16) . . . . ?
S1 N3 C6 C7 -108.62(14) . . . . ?
S1 N3 C18 C19 83.48(16) . . . . ?
S1 N3 C18 C23 -99.08(15) . . . . ?
O4 S1 N3 C6 146.51(12) . . . . ?
O4 S1 N3 C18 -47.85(13) . . . . ?
O5 S1 N3 C6 17.17(13) . . . . ?
O5 S1 N3 C18 -177.18(11) . . . . ?
N2 C4 C5 C6 -176.80(13) . . . . ?
N3 C6 C7 C8 -173.51(13) . . . . ?
N3 C6 C7 C12 5.6(2) . . . . ?
N3 C18 C19 C20 178.04(13) . . . . ?
N3 C18 C23 C22 -177.22(14) . . . . ?
C1 C4 C5 C6 2.1(2) . . . . ?
C2 N1 C3 O2 -178.89(15) . . . . ?
C2 N1 C3 N2 0.0(2) . . . . ?
C2 N1 C25 O6 79.2(2) . . . . ?
C2 C1 C4 N2 -3.3(2) . . . . ?
C2 C1 C4 C5 177.80(14) . . . . ?
C2 C1 C8 C7 -178.99(14) . . . . ?
C3 N1 C2 O1 177.08(16) . . . . ?
C3 N1 C2 C1 -2.6(2) . . . . ?
C3 N1 C25 O6 -102.3(2) . . . . ?
C3 N2 C4 C1 0.6(2) . . . . ?
C3 N2 C4 C5 179.42(14) . . . . ?
C3 N2 C9 O3 -114.72(14) . . . . ?
C4 N2 C3 O2 -179.96(15) . . . . ?
C4 N2 C3 N1 1.1(2) . . . . ?
C4 N2 C9 O3 58.09(17) . . . . ?
C4 C1 C2 O1 -175.49(16) . . . . ?
C4 C1 C2 N1 4.2(2) . . . . ?
C4 C1 C8 C7 0.5(2) . . . . ?
C4 C5 C6 N3 172.24(13) . . . . ?
C4 C5 C6 C7 -1.3(2) . . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C5 C6 C7 C12 179.23(14) . . . . ?
C6 N3 C18 C19 -110.02(15) . . . . ?
C6 N3 C18 C23 67.41(18) . . . . ?
C6 C7 C8 C1 0.3(2) . . . . ?
C6 C7 C12 C13 -119.69(16) . . . . ?
C6 C7 C12 C17 62.8(2) . . . . ?
C7 C12 C13 C14 -178.83(14) . . . . ?
C7 C12 C17 C16 177.46(14) . . . . ?
C8 C1 C2 O1 4.0(3) . . . . ?
C8 C1 C2 N1 -176.31(14) . . . . ?
C8 C1 C4 N2 177.20(14) . . . . ?
C8 C1 C4 C5 -1.7(2) . . . . ?
C8 C7 C12 C13 59.4(2) . . . . ?
C8 C7 C12 C17 -118.04(17) . . . . ?
C9 O3 C10 C11 -174.31(13) . . . . ?
C9 N2 C3 O2 -7.4(2) . . . . ?
C9 N2 C3 N1 173.64(13) . . . . ?
C9 N2 C4 C1 -171.89(13) . . . . ?
C9 N2 C4 C5 7.0(2) . . . . ?
C10 O3 C9 N2 72.92(16) . . . . ?
C12 C7 C8 C1 -178.85(14) . . . . ?
C12 C13 C14 C15 1.5(2) . . . . ?
C13 C12 C17 C16 0.0(2) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 C17 -1.1(3) . . . . ?
C15 C16 C17 C12 1.2(3) . . . . ?
C17 C12 C13 C14 -1.3(2) . . . . ?
C18 N3 C6 C5 -88.64(16) . . . . ?
C18 N3 C6 C7 85.11(16) . . . . ?
C18 C19 C20 C21 -0.7(2) . . . . ?
C19 C18 C23 C22 0.2(2) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C22 C23 C18 -1.0(2) . . . . ?
C23 C18 C19 C20 0.6(2) . . . . ?
C24 S1 N3 C6 -98.80(13) . . . . ?
C24 S1 N3 C18 66.85(13) . . . . ?
C25 O6 C26 C27 140.2(3) . . . . ?
C25 O6 C29 C28 114.1(8) . . . . ?
C25 N1 C2 O1 -4.6(2) . . . . ?
C25 N1 C2 C1 175.67(16) . . . . ?
C25 N1 C3 O2 2.8(2) . . . . ?
C25 N1 C3 N2 -178.24(16) . . . . ?
C26 O6 C25 N1 91.8(3) . . . . ?
C29 O6 C25 N1 45.9(8) . . . . ?


_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 1.309
_oxdiff_exptl_absorpt_empirical_full_min 0.742
