# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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 
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data_ss_427_t_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2420491'
loop_
_audit_author_name
_audit_author_address
'Swati Samantaray' 'IIT GUWAHATI'
_audit_update_record             
;
2025-01-30 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_audit_creation_date             2025-01-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H32 O4 S'
_chemical_formula_sum            'C26 H32 O4 S'
_chemical_formula_weight         440.57
_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'
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/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                   21.4284(15)
_cell_length_b                   10.2324(7)
_cell_length_c                   11.5649(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.207(2)
_cell_angle_gamma                90
_cell_volume                     2447.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6817
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1185 before and 0.0738 after correction.
The Ratio of minimum to maximum transmission is 0.9148.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6817
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            46557
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.970
_diffrn_ambient_temperature      295.00
_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           1.4
_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                2704
_reflns_number_total             4301
_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 V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0774
_refine_ls_restrained_S_all      1.174
_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)+(0.0171P)²+4.1986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1575
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C14(H14), C16(H16), C17(H17),
  C22(H22)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_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 0.52068(5) 0.46719(11) 0.77609(9) 0.0469(3) Uani 1 1 d . . . . .
O1 O 0.36586(17) 0.8156(4) 0.4308(3) 0.0894(12) Uani 1 1 d . . . . .
O2 O 0.28492(15) 0.9009(3) 0.2932(3) 0.0681(9) Uani 1 1 d . . . . .
H2 H 0.314158 0.927676 0.265784 0.102 Uiso 1 1 calc R U . . .
O3 O 0.53453(16) 0.5958(3) 0.8277(3) 0.0754(10) Uani 1 1 d . . . . .
O4 O 0.38137(13) 0.5070(3) 0.7146(2) 0.0615(9) Uani 1 1 d . . . . .
C1 C 0.0745(2) 0.7104(6) 0.5768(5) 0.0705(14) Uani 1 1 d . . . . .
C2 C 0.0837(3) 0.5856(6) 0.6219(5) 0.0856(17) Uani 1 1 d . . . . .
H2A H 0.121105 0.540650 0.619959 0.103 Uiso 1 1 calc R U . . .
C3 C 0.0388(3) 0.5253(7) 0.6699(6) 0.104(2) Uani 1 1 d . . . . .
H3 H 0.046070 0.440972 0.700293 0.125 Uiso 1 1 calc R U . . .
C4 C -0.0160(4) 0.5893(9) 0.6726(6) 0.111(2) Uani 1 1 d . . . . .
H4 H -0.046383 0.549165 0.705420 0.133 Uiso 1 1 calc R U . . .
C5 C -0.0267(3) 0.7113(8) 0.6277(6) 0.107(2) Uani 1 1 d . . . . .
H5 H -0.064494 0.754902 0.629507 0.128 Uiso 1 1 calc R U . . .
C6 C 0.0181(3) 0.7719(6) 0.5792(5) 0.0929(18) Uani 1 1 d . . . . .
H6 H 0.009881 0.855657 0.547612 0.111 Uiso 1 1 calc R U . . .
C7 C 0.1266(3) 0.7787(5) 0.5312(5) 0.0850(17) Uani 1 1 d . . . . .
H7A H 0.111996 0.866477 0.506282 0.102 Uiso 1 1 calc R U . . .
H7B H 0.165328 0.786159 0.596843 0.102 Uiso 1 1 calc R U . . .
C8 C 0.1434(2) 0.7116(5) 0.4297(5) 0.0728(14) Uani 1 1 d . . . . .
H8A H 0.105681 0.709045 0.361609 0.087 Uiso 1 1 calc R U . . .
H8B H 0.156028 0.622207 0.452373 0.087 Uiso 1 1 calc R U . . .
C9 C 0.1978(2) 0.7796(4) 0.3938(4) 0.0546(12) Uani 1 1 d . . . . .
H9 H 0.186413 0.849911 0.341546 0.066 Uiso 1 1 calc R U . . .
C10 C 0.2598(2) 0.7503(4) 0.4282(3) 0.0393(9) Uani 1 1 d . . . . .
C11 C 0.3090(2) 0.8254(4) 0.3847(4) 0.0497(11) Uani 1 1 d . . . . .
C12 C 0.2890(2) 0.6435(4) 0.5146(3) 0.0509(11) Uani 1 1 d . . . . .
H12A H 0.259270 0.622136 0.562204 0.061 Uiso 1 1 calc R U . . .
H12B H 0.328513 0.675948 0.568760 0.061 Uiso 1 1 calc R U . . .
C13 C 0.30449(19) 0.5192(4) 0.4553(3) 0.0405(10) Uani 1 1 d . . . . .
C14 C 0.26402(19) 0.4799(4) 0.3470(3) 0.0429(10) Uani 1 1 d . . . . .
H14 H 0.229648 0.534052 0.310444 0.051 Uiso 1 1 calc R U . . .
C15 C 0.27185(19) 0.3637(4) 0.2895(4) 0.0438(10) Uani 1 1 d . . . . .
C16 C 0.3248(2) 0.2879(4) 0.3442(4) 0.0559(12) Uani 1 1 d . . . . .
H16 H 0.332334 0.210217 0.308351 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3667(2) 0.3257(4) 0.4511(4) 0.0532(11) Uani 1 1 d . . . . .
H17 H 0.402027 0.272919 0.485500 0.064 Uiso 1 1 calc R U . . .
C18 C 0.35756(19) 0.4407(4) 0.5089(3) 0.0413(10) Uani 1 1 d . . . . .
C19 C 0.2242(2) 0.3264(4) 0.1712(4) 0.0536(11) Uani 1 1 d . . . . .
C20 C 0.1553(2) 0.3570(6) 0.1742(5) 0.103(2) Uani 1 1 d . . . . .
H20A H 0.126186 0.335446 0.098299 0.154 Uiso 1 1 calc R U . . .
H20B H 0.151647 0.448418 0.190119 0.154 Uiso 1 1 calc R U . . .
H20C H 0.144444 0.306588 0.236237 0.154 Uiso 1 1 calc R U . . .
C21 C 0.4030(2) 0.4712(4) 0.6283(3) 0.0435(10) Uani 1 1 d . . . . .
C22 C 0.4687(2) 0.4541(4) 0.6410(3) 0.0474(11) Uani 1 1 d . . . . .
H22 H 0.483724 0.435395 0.574298 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2279(3) 0.1822(5) 0.1413(5) 0.0902(18) Uani 1 1 d . . . . .
H23A H 0.196483 0.163184 0.067221 0.135 Uiso 1 1 calc R U . . .
H23B H 0.219064 0.130123 0.204248 0.135 Uiso 1 1 calc R U . . .
H23C H 0.270366 0.162244 0.133509 0.135 Uiso 1 1 calc R U . . .
C24 C 0.2408(3) 0.4064(6) 0.0711(4) 0.100(2) Uani 1 1 d . . . . .
H24A H 0.209099 0.390113 -0.003161 0.149 Uiso 1 1 calc R U . . .
H24B H 0.282770 0.381516 0.063723 0.149 Uiso 1 1 calc R U . . .
H24C H 0.240900 0.497740 0.090231 0.149 Uiso 1 1 calc R U . . .
C25 C 0.5913(2) 0.3915(5) 0.7590(4) 0.0708(15) Uani 1 1 d . . . . .
H25A H 0.582101 0.302102 0.735555 0.106 Uiso 1 1 calc R U . . .
H25B H 0.624080 0.394677 0.833626 0.106 Uiso 1 1 calc R U . . .
H25C H 0.606247 0.436454 0.698499 0.106 Uiso 1 1 calc R U . . .
C26 C 0.4955(2) 0.3659(4) 0.8789(3) 0.0568(12) Uani 1 1 d . . . . .
H26A H 0.490152 0.278074 0.848668 0.085 Uiso 1 1 calc R U . . .
H26B H 0.455165 0.397296 0.889409 0.085 Uiso 1 1 calc R U . . .
H26C H 0.527598 0.367183 0.954482 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.443(3) . ?
S1 C22 1.670(4) . ?
S1 C25 1.756(4) . ?
S1 C26 1.765(4) . ?
O1 C11 1.200(5) . ?
O2 H2 0.8200 . ?
O2 C11 1.303(5) . ?
O4 C21 1.260(4) . ?
C1 C2 1.374(7) . ?
C1 C6 1.370(7) . ?
C1 C7 1.522(7) . ?
C2 H2A 0.9300 . ?
C2 C3 1.376(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.352(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.348(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(8) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.484(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.506(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.318(5) . ?
C10 C11 1.492(6) . ?
C10 C12 1.502(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.522(5) . ?
C13 C14 1.383(5) . ?
C13 C18 1.398(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(5) . ?
C15 C16 1.383(5) . ?
C15 C19 1.525(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(5) . ?
C18 C21 1.499(5) . ?
C19 C20 1.520(6) . ?
C19 C23 1.522(6) . ?
C19 C24 1.533(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.387(5) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
O3 S1 C22 118.3(2) . . ?
O3 S1 C25 111.0(2) . . ?
O3 S1 C26 108.8(2) . . ?
C22 S1 C25 104.0(2) . . ?
C22 S1 C26 109.7(2) . . ?
C25 S1 C26 104.0(2) . . ?
C11 O2 H2 109.5 . . ?
C2 C1 C7 120.9(5) . . ?
C6 C1 C2 117.2(5) . . ?
C6 C1 C7 121.8(5) . . ?
C1 C2 H2A 119.2 . . ?
C1 C2 C3 121.6(6) . . ?
C3 C2 H2A 119.2 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(6) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.9(6) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C1 C7 H7A 108.6 . . ?
C1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C1 114.5(4) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C7 C8 C9 111.8(4) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C8 C9 H9 116.4 . . ?
C10 C9 C8 127.1(4) . . ?
C10 C9 H9 116.4 . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 C12 125.3(4) . . ?
C11 C10 C12 113.0(4) . . ?
O1 C11 O2 123.3(4) . . ?
O1 C11 C10 122.1(4) . . ?
O2 C11 C10 114.6(4) . . ?
C10 C12 H12A 108.7 . . ?
C10 C12 H12B 108.7 . . ?
C10 C12 C13 114.2(3) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 C18 118.6(3) . . ?
C18 C13 C12 121.9(4) . . ?
C13 C14 H14 118.2 . . ?
C13 C14 C15 123.7(4) . . ?
C15 C14 H14 118.2 . . ?
C14 C15 C19 120.4(4) . . ?
C16 C15 C14 116.5(4) . . ?
C16 C15 C19 123.1(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 C21 123.0(3) . . ?
C17 C18 C13 118.3(4) . . ?
C17 C18 C21 118.6(4) . . ?
C15 C19 C24 108.1(4) . . ?
C20 C19 C15 110.7(4) . . ?
C20 C19 C23 108.2(4) . . ?
C20 C19 C24 109.0(4) . . ?
C23 C19 C15 112.6(4) . . ?
C23 C19 C24 108.1(4) . . ?
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 . . ?
O4 C21 C18 120.3(4) . . ?
O4 C21 C22 121.8(4) . . ?
C22 C21 C18 117.8(3) . . ?
S1 C22 H22 120.1 . . ?
C21 C22 S1 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
O3 S1 C22 C21 -73.7(4) . . . . ?
O4 C21 C22 S1 5.9(6) . . . . ?
C1 C2 C3 C4 0.4(10) . . . . ?
C1 C7 C8 C9 -176.6(4) . . . . ?
C2 C1 C6 C5 1.5(9) . . . . ?
C2 C1 C7 C8 60.7(7) . . . . ?
C2 C3 C4 C5 0.4(11) . . . . ?
C3 C4 C5 C6 -0.2(11) . . . . ?
C4 C5 C6 C1 -0.8(10) . . . . ?
C6 C1 C2 C3 -1.3(9) . . . . ?
C6 C1 C7 C8 -122.0(6) . . . . ?
C7 C1 C2 C3 176.1(5) . . . . ?
C7 C1 C6 C5 -175.9(6) . . . . ?
C7 C8 C9 C10 96.0(6) . . . . ?
C8 C9 C10 C11 179.4(4) . . . . ?
C8 C9 C10 C12 -1.9(7) . . . . ?
C9 C10 C11 O1 166.4(4) . . . . ?
C9 C10 C11 O2 -13.9(6) . . . . ?
C9 C10 C12 C13 100.7(5) . . . . ?
C10 C12 C13 C14 -35.6(5) . . . . ?
C10 C12 C13 C18 146.4(4) . . . . ?
C11 C10 C12 C13 -80.5(4) . . . . ?
C12 C10 C11 O1 -12.4(6) . . . . ?
C12 C10 C11 O2 167.3(3) . . . . ?
C12 C13 C14 C15 -175.9(4) . . . . ?
C12 C13 C18 C17 177.3(4) . . . . ?
C12 C13 C18 C21 0.4(6) . . . . ?
C13 C14 C15 C16 -2.3(6) . . . . ?
C13 C14 C15 C19 178.8(4) . . . . ?
C13 C18 C21 O4 44.4(6) . . . . ?
C13 C18 C21 C22 -137.8(4) . . . . ?
C14 C13 C18 C17 -0.7(5) . . . . ?
C14 C13 C18 C21 -177.6(3) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C14 C15 C19 C20 -41.5(6) . . . . ?
C14 C15 C19 C23 -162.8(4) . . . . ?
C14 C15 C19 C24 77.9(5) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C16 C15 C19 C20 139.8(5) . . . . ?
C16 C15 C19 C23 18.4(6) . . . . ?
C16 C15 C19 C24 -100.9(5) . . . . ?
C16 C17 C18 C13 -0.5(6) . . . . ?
C16 C17 C18 C21 176.5(4) . . . . ?
C17 C18 C21 O4 -132.5(4) . . . . ?
C17 C18 C21 C22 45.3(5) . . . . ?
C18 C13 C14 C15 2.2(6) . . . . ?
C18 C21 C22 S1 -171.8(3) . . . . ?
C19 C15 C16 C17 179.8(4) . . . . ?
C25 S1 C22 C21 162.6(4) . . . . ?
C26 S1 C22 C21 52.0(4) . . . . ?

_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_SS_450_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2420493'
loop_
_audit_author_name
_audit_author_address
'Swati Samantaray' 'IIT GUWAHATI'
_audit_update_record             
;
2025-01-30 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_audit_creation_date             2025-01-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H18 O3'
_chemical_formula_sum            'C17 H18 O3'
_chemical_formula_weight         270.31
_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'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4589(6)
_cell_length_b                   9.2758(6)
_cell_length_c                   9.7016(6)
_cell_angle_alpha                93.006(2)
_cell_angle_beta                 108.3900(10)
_cell_angle_gamma                93.186(2)
_cell_volume                     719.26(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8781
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.311
_cell_measurement_theta_min      2.205
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.7043
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16608
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         2.205
_diffrn_ambient_temperature      295.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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                2136
_reflns_number_total             2611
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.059
_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)+(0.0572P)²+0.4006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1587
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C15(H15), C16(H16), C17(H17)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.88649(19) 0.11665(17) 0.57102(18) 0.0621(5) Uani 1 1 d . . . . .
O2 O 0.8256(2) 0.0048(2) 0.3522(2) 0.0824(6) Uani 1 1 d . . . . .
H2 H 0.915335 -0.028592 0.391410 0.124 Uiso 1 1 calc R U . . .
O3 O 0.7582(3) 0.2975(3) 0.8923(2) 0.0963(7) Uani 1 1 d . . . . .
C1 C 0.3971(3) 0.2150(3) 0.1649(3) 0.0644(7) Uani 1 1 d . . . . .
H1 H 0.360077 0.277121 0.231749 0.077 Uiso 1 1 calc R U . . .
C2 C 0.4216(5) 0.3038(5) 0.0473(4) 0.1210(15) Uani 1 1 d . . . . .
H2A H 0.451745 0.404343 0.083519 0.145 Uiso 1 1 calc R U . . .
H2B H 0.509779 0.268222 0.013741 0.145 Uiso 1 1 calc R U . . .
C3 C 0.2599(6) 0.2899(5) -0.0735(4) 0.1300(16) Uani 1 1 d . . . . .
H3A H 0.209191 0.381646 -0.082268 0.156 Uiso 1 1 calc R U . . .
H3B H 0.278279 0.262705 -0.164871 0.156 Uiso 1 1 calc R U . . .
C4 C 0.1488(5) 0.1777(5) -0.0409(4) 0.1115(13) Uani 1 1 d . . . . .
H4A H 0.100461 0.108843 -0.124570 0.134 Uiso 1 1 calc R U . . .
H4B H 0.059007 0.221349 -0.015774 0.134 Uiso 1 1 calc R U . . .
C5 C 0.2554(4) 0.1046(4) 0.0845(4) 0.0968(10) Uani 1 1 d . . . . .
H5A H 0.298025 0.019401 0.050665 0.116 Uiso 1 1 calc R U . . .
H5B H 0.192092 0.075369 0.147479 0.116 Uiso 1 1 calc R U . . .
C6 C 0.5512(3) 0.1493(2) 0.2499(3) 0.0552(6) Uani 1 1 d . . . . .
H6 H 0.593815 0.085169 0.196148 0.066 Uiso 1 1 calc R U . . .
C7 C 0.6370(2) 0.1683(2) 0.3905(2) 0.0469(5) Uani 1 1 d . . . . .
C8 C 0.7923(3) 0.0926(2) 0.4430(2) 0.0483(5) Uani 1 1 d . . . . .
C9 C 0.5927(3) 0.2697(2) 0.4981(2) 0.0497(5) Uani 1 1 d . . . . .
H9 H 0.479819 0.298792 0.450747 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7098(2) 0.4056(2) 0.5427(2) 0.0474(5) Uani 1 1 d . . . . .
C11 C 0.7841(3) 0.4257(2) 0.6911(3) 0.0546(6) Uani 1 1 d . . . . .
C12 C 0.7212(3) 0.3099(3) 0.7627(3) 0.0636(6) Uani 1 1 d . . . . .
C13 C 0.5968(3) 0.2111(3) 0.6453(3) 0.0629(7) Uani 1 1 d . . . . .
H13A H 0.487055 0.211188 0.657068 0.075 Uiso 1 1 calc R U . . .
H13B H 0.630651 0.112776 0.650086 0.075 Uiso 1 1 calc R U . . .
C14 C 0.7457(3) 0.5044(2) 0.4532(3) 0.0604(6) Uani 1 1 d . . . . .
H14 H 0.696043 0.491872 0.352731 0.073 Uiso 1 1 calc R U . . .
C15 C 0.8565(4) 0.6218(3) 0.5160(4) 0.0764(8) Uani 1 1 d . . . . .
H15 H 0.880103 0.690107 0.456979 0.092 Uiso 1 1 calc R U . . .
C16 C 0.9329(4) 0.6403(3) 0.6640(4) 0.0793(9) Uani 1 1 d . . . . .
H16 H 1.008413 0.719972 0.703573 0.095 Uiso 1 1 calc R U . . .
C17 C 0.8992(3) 0.5428(3) 0.7540(3) 0.0708(7) Uani 1 1 d . . . . .
H17 H 0.951645 0.554477 0.854206 0.085 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
O1 C8 1.246(3) . ?
O2 H2 0.8200 . ?
O2 C8 1.276(3) . ?
O3 C12 1.210(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.501(4) . ?
C1 C5 1.511(4) . ?
C1 C6 1.488(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.488(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.476(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.489(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C7 1.324(3) . ?
C7 C8 1.482(3) . ?
C7 C9 1.516(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.514(3) . ?
C9 C13 1.546(3) . ?
C10 C11 1.375(3) . ?
C10 C14 1.380(3) . ?
C11 C12 1.472(4) . ?
C11 C17 1.393(3) . ?
C12 C13 1.507(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C15 1.376(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.368(4) . ?
C17 H17 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
C8 O2 H2 109.5 . . ?
C2 C1 H1 108.7 . . ?
C2 C1 C5 103.9(3) . . ?
C5 C1 H1 108.7 . . ?
C6 C1 H1 108.7 . . ?
C6 C1 C2 113.3(2) . . ?
C6 C1 C5 113.5(2) . . ?
C1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C3 C2 C1 106.6(3) . . ?
C3 C2 H2A 110.4 . . ?
C3 C2 H2B 110.4 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 C2 108.3(3) . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
C3 C4 C5 106.1(3) . . ?
H4A C4 H4B 108.7 . . ?
C5 C4 H4A 110.5 . . ?
C5 C4 H4B 110.5 . . ?
C1 C5 H5A 110.6 . . ?
C1 C5 H5B 110.6 . . ?
C4 C5 C1 105.7(3) . . ?
C4 C5 H5A 110.6 . . ?
C4 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?
C1 C6 H6 115.1 . . ?
C7 C6 C1 129.8(2) . . ?
C7 C6 H6 115.1 . . ?
C6 C7 C8 117.4(2) . . ?
C6 C7 C9 124.22(18) . . ?
C8 C7 C9 118.23(18) . . ?
O1 C8 O2 122.10(19) . . ?
O1 C8 C7 120.40(19) . . ?
O2 C8 C7 117.49(19) . . ?
C7 C9 H9 107.8 . . ?
C7 C9 C13 117.17(18) . . ?
C10 C9 C7 112.42(17) . . ?
C10 C9 H9 107.8 . . ?
C10 C9 C13 103.34(18) . . ?
C13 C9 H9 107.8 . . ?
C11 C10 C9 112.30(19) . . ?
C11 C10 C14 120.1(2) . . ?
C14 C10 C9 127.6(2) . . ?
C10 C11 C12 109.8(2) . . ?
C10 C11 C17 121.2(2) . . ?
C17 C11 C12 128.9(2) . . ?
O3 C12 C11 126.7(3) . . ?
O3 C12 C13 125.7(3) . . ?
C11 C12 C13 107.7(2) . . ?
C9 C13 H13A 110.4 . . ?
C9 C13 H13B 110.4 . . ?
C12 C13 C9 106.73(19) . . ?
C12 C13 H13A 110.4 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
C10 C14 H14 120.7 . . ?
C15 C14 C10 118.5(3) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C11 C17 H17 121.0 . . ?
C16 C17 C11 118.0(3) . . ?
C16 C17 H17 121.0 . . ?

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
O3 C12 C13 C9 -179.7(2) . . . . ?
C1 C2 C3 C4 -8.7(5) . . . . ?
C1 C6 C7 C8 -176.9(2) . . . . ?
C1 C6 C7 C9 -1.2(4) . . . . ?
C2 C1 C5 C4 -31.1(4) . . . . ?
C2 C1 C6 C7 118.5(3) . . . . ?
C2 C3 C4 C5 -10.8(5) . . . . ?
C3 C4 C5 C1 26.1(4) . . . . ?
C5 C1 C2 C3 24.4(4) . . . . ?
C5 C1 C6 C7 -123.3(3) . . . . ?
C6 C1 C2 C3 147.9(3) . . . . ?
C6 C1 C5 C4 -154.6(3) . . . . ?
C6 C7 C8 O1 173.3(2) . . . . ?
C6 C7 C8 O2 -5.8(3) . . . . ?
C6 C7 C9 C10 -105.9(2) . . . . ?
C6 C7 C9 C13 134.6(2) . . . . ?
C7 C9 C10 C11 -123.88(19) . . . . ?
C7 C9 C10 C14 56.2(3) . . . . ?
C7 C9 C13 C12 121.0(2) . . . . ?
C8 C7 C9 C10 69.7(2) . . . . ?
C8 C7 C9 C13 -49.8(3) . . . . ?
C9 C7 C8 O1 -2.7(3) . . . . ?
C9 C7 C8 O2 178.2(2) . . . . ?
C9 C10 C11 C12 -2.2(2) . . . . ?
C9 C10 C11 C17 178.50(19) . . . . ?
C9 C10 C14 C15 179.9(2) . . . . ?
C10 C9 C13 C12 -3.2(2) . . . . ?
C10 C11 C12 O3 -178.2(2) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C10 C11 C17 C16 1.9(3) . . . . ?
C10 C14 C15 C16 1.2(4) . . . . ?
C11 C10 C14 C15 0.0(3) . . . . ?
C11 C12 C13 C9 2.2(2) . . . . ?
C12 C11 C17 C16 -177.3(2) . . . . ?
C13 C9 C10 C11 3.4(2) . . . . ?
C13 C9 C10 C14 -176.5(2) . . . . ?
C14 C10 C11 C12 177.77(19) . . . . ?
C14 C10 C11 C17 -1.6(3) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C11 -0.7(4) . . . . ?
C17 C11 C12 O3 1.1(4) . . . . ?
C17 C11 C12 C13 179.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
