# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_d8v23543
_database_code_depnum_ccdc_archive 'CCDC 2339214'
loop_
_audit_author_name
_audit_author_address
'rui liu'
;shnu
China
;
_audit_update_record             
;
2024-10-26 deposited with the CCDC.	2025-03-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H25 N O5 S'
_chemical_formula_weight         391.47

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.0512(3)
_cell_length_b                   10.9727(6)
_cell_length_c                   29.9353(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1987.64(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      4.601
_cell_measurement_theta_max      54.330

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.193
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3567
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26178
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.722
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3914
_reflns_number_gt                3428
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+0.5950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1228 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.12(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3914
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.76331(12) 0.46166(8) 0.17755(3) 0.0249(2) Uani 1 1 d . . . . .
O1 O 1.1147(4) 0.6236(2) 0.32986(9) 0.0365(6) Uani 1 1 d . . . . .
H1 H 1.1859 0.6855 0.3366 0.055 Uiso 1 1 calc R U . . .
O2 O 0.9989(3) 0.4727(2) 0.17548(8) 0.0380(6) Uani 1 1 d . . . . .
O3 O 0.6607(4) 0.3565(2) 0.15753(8) 0.0345(6) Uani 1 1 d . . . . .
O4 O 0.9616(4) 0.3259(2) 0.25748(10) 0.0443(7) Uani 1 1 d . . . . .
O5 O 0.6312(5) 0.2588(2) 0.26227(11) 0.0563(8) Uani 1 1 d . . . . .
N1 N 0.7636(5) 0.3378(2) 0.25339(9) 0.0291(6) Uani 1 1 d . . . . .
C1 C 0.6761(5) 0.4612(3) 0.23676(10) 0.0220(7) Uani 1 1 d . . . . .
C2 C 0.4258(5) 0.4624(3) 0.23933(12) 0.0299(7) Uani 1 1 d . . . . .
H2A H 0.3706 0.5393 0.2278 0.045 Uiso 1 1 calc R U . . .
H2B H 0.3799 0.4528 0.2702 0.045 Uiso 1 1 calc R U . . .
H2C H 0.3668 0.3959 0.2216 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7929(5) 0.5611(3) 0.26308(11) 0.0254(7) Uani 1 1 d . . . . .
H3A H 0.7390 0.6407 0.2530 0.031 Uiso 1 1 calc R U . . .
H3B H 0.9519 0.5573 0.2569 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7550(6) 0.5492(3) 0.31345(10) 0.0296(7) Uani 1 1 d . . . . .
H4A H 0.5973 0.5605 0.3197 0.036 Uiso 1 1 calc R U . . .
H4B H 0.7954 0.4666 0.3228 0.036 Uiso 1 1 calc R U . . .
C5 C 0.8873(6) 0.6410(3) 0.34101(11) 0.0288(8) Uani 1 1 d . . . . .
H5 H 0.8420 0.7248 0.3328 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8427(6) 0.6199(3) 0.39024(11) 0.0291(8) Uani 1 1 d . . . . .
C7 C 0.6459(6) 0.6555(4) 0.40932(12) 0.0359(9) Uani 1 1 d . . . . .
H7 H 0.5432 0.6995 0.3922 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5960(6) 0.6273(4) 0.45376(13) 0.0398(9) Uani 1 1 d . . . . .
H8 H 0.4602 0.6525 0.4659 0.048 Uiso 1 1 calc R U . . .
C9 C 0.7426(7) 0.5632(3) 0.48002(12) 0.0377(9) Uani 1 1 d . . . . .
C10 C 0.9426(6) 0.5313(4) 0.46102(13) 0.0451(10) Uani 1 1 d . . . . .
H10 H 1.0478 0.4898 0.4784 0.054 Uiso 1 1 calc R U . . .
C11 C 0.9920(6) 0.5589(4) 0.41693(12) 0.0393(10) Uani 1 1 d . . . . .
H11 H 1.1295 0.5357 0.4050 0.047 Uiso 1 1 calc R U . . .
C12 C 0.6931(7) 0.5228(5) 0.52787(13) 0.0530(12) Uani 1 1 d . . . . .
H12 H 0.8294 0.5351 0.5456 0.064 Uiso 1 1 calc R U . . .
C13 C 0.6407(11) 0.3872(5) 0.52854(19) 0.0844(18) Uani 1 1 d . . . . .
H13A H 0.5053 0.3724 0.5121 0.127 Uiso 1 1 calc R U . . .
H13B H 0.6225 0.3604 0.5592 0.127 Uiso 1 1 calc R U . . .
H13C H 0.7610 0.3425 0.5148 0.127 Uiso 1 1 calc R U . . .
C14 C 0.5104(9) 0.5945(5) 0.55033(15) 0.0720(16) Uani 1 1 d . . . . .
H14A H 0.5457 0.6807 0.5494 0.108 Uiso 1 1 calc R U . . .
H14B H 0.4963 0.5684 0.5812 0.108 Uiso 1 1 calc R U . . .
H14C H 0.3721 0.5803 0.5348 0.108 Uiso 1 1 calc R U . . .
C15 C 0.6472(6) 0.5943(3) 0.15469(11) 0.0266(8) Uani 1 1 d . . . . .
C16 C 0.7621(7) 0.7028(3) 0.15884(12) 0.0389(9) Uani 1 1 d . . . . .
H16 H 0.8967 0.7059 0.1745 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6749(9) 0.8066(4) 0.13950(14) 0.0539(13) Uani 1 1 d . . . . .
H17 H 0.7490 0.8814 0.1425 0.065 Uiso 1 1 calc R U . . .
C18 C 0.4795(9) 0.8006(4) 0.11586(15) 0.0583(13) Uani 1 1 d . . . . .
H18 H 0.4230 0.8712 0.1022 0.070 Uiso 1 1 calc R U . . .
C19 C 0.3678(7) 0.6931(5) 0.11213(15) 0.0543(12) Uani 1 1 d . . . . .
H19 H 0.2341 0.6907 0.0961 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4484(6) 0.5871(4) 0.13158(13) 0.0380(9) Uani 1 1 d . . . . .
H20 H 0.3712 0.5130 0.1292 0.046 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 O2 1.432(2) . ?
S1 O3 1.441(2) . ?
S1 C15 1.755(3) . ?
S1 C1 1.849(3) . ?
O1 C5 1.429(4) . ?
O1 H1 0.8300 . ?
O4 N1 1.211(4) . ?
O5 N1 1.210(4) . ?
N1 C1 1.537(4) . ?
C1 C2 1.517(4) . ?
C1 C3 1.524(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 C4 1.531(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 C5 1.528(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.516(5) . ?
C5 H5 0.9900 . ?
C6 C7 1.377(5) . ?
C6 C11 1.379(5) . ?
C7 C8 1.399(5) . ?
C7 H7 0.9400 . ?
C8 C9 1.378(5) . ?
C8 H8 0.9400 . ?
C9 C10 1.382(5) . ?
C9 C12 1.529(5) . ?
C10 C11 1.387(5) . ?
C10 H10 0.9400 . ?
C11 H11 0.9400 . ?
C12 C14 1.514(6) . ?
C12 C13 1.521(7) . ?
C12 H12 0.9900 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C16 1.384(5) . ?
C15 C20 1.390(5) . ?
C16 C17 1.382(5) . ?
C16 H16 0.9400 . ?
C17 C18 1.380(7) . ?
C17 H17 0.9400 . ?
C18 C19 1.364(7) . ?
C18 H18 0.9400 . ?
C19 C20 1.390(5) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?

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 O3 118.59(16) . . ?
O2 S1 C15 108.15(16) . . ?
O3 S1 C15 109.26(14) . . ?
O2 S1 C1 109.00(14) . . ?
O3 S1 C1 105.87(15) . . ?
C15 S1 C1 105.16(15) . . ?
C5 O1 H1 109.5 . . ?
O5 N1 O4 123.8(3) . . ?
O5 N1 C1 118.3(3) . . ?
O4 N1 C1 117.9(3) . . ?
C2 C1 C3 115.5(3) . . ?
C2 C1 N1 109.6(3) . . ?
C3 C1 N1 107.8(2) . . ?
C2 C1 S1 109.5(2) . . ?
C3 C1 S1 111.2(2) . . ?
N1 C1 S1 102.4(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 C4 112.2(3) . . ?
C1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 113.4(3) . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
O1 C5 C6 112.2(3) . . ?
O1 C5 C4 106.9(3) . . ?
C6 C5 C4 109.3(3) . . ?
O1 C5 H5 109.5 . . ?
C6 C5 H5 109.5 . . ?
C4 C5 H5 109.5 . . ?
C7 C6 C11 117.6(3) . . ?
C7 C6 C5 120.9(3) . . ?
C11 C6 C5 121.4(3) . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 117.3(3) . . ?
C8 C9 C12 123.8(4) . . ?
C10 C9 C12 118.9(4) . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C10 121.1(3) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C14 C12 C13 110.5(4) . . ?
C14 C12 C9 114.1(4) . . ?
C13 C12 C9 109.7(4) . . ?
C14 C12 H12 107.4 . . ?
C13 C12 H12 107.4 . . ?
C9 C12 H12 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 121.9(3) . . ?
C16 C15 S1 118.5(3) . . ?
C20 C15 S1 119.5(3) . . ?
C17 C16 C15 118.6(4) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 117.7(4) . . ?
C19 C20 H20 121.2 . . ?
C15 C20 H20 121.2 . . ?

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
O5 N1 C1 C2 5.8(4) . . . . ?
O4 N1 C1 C2 -173.2(3) . . . . ?
O5 N1 C1 C3 132.3(3) . . . . ?
O4 N1 C1 C3 -46.7(4) . . . . ?
O5 N1 C1 S1 -110.4(3) . . . . ?
O4 N1 C1 S1 70.7(3) . . . . ?
O2 S1 C1 C2 174.3(2) . . . . ?
O3 S1 C1 C2 -57.0(3) . . . . ?
C15 S1 C1 C2 58.6(3) . . . . ?
O2 S1 C1 C3 45.5(3) . . . . ?
O3 S1 C1 C3 174.1(2) . . . . ?
C15 S1 C1 C3 -70.3(2) . . . . ?
O2 S1 C1 N1 -69.4(2) . . . . ?
O3 S1 C1 N1 59.2(2) . . . . ?
C15 S1 C1 N1 174.8(2) . . . . ?
C2 C1 C3 C4 64.3(4) . . . . ?
N1 C1 C3 C4 -58.6(3) . . . . ?
S1 C1 C3 C4 -170.2(2) . . . . ?
C1 C3 C4 C5 174.7(3) . . . . ?
C3 C4 C5 O1 -57.0(4) . . . . ?
C3 C4 C5 C6 -178.7(3) . . . . ?
O1 C5 C6 C7 166.8(3) . . . . ?
C4 C5 C6 C7 -74.8(4) . . . . ?
O1 C5 C6 C11 -16.6(5) . . . . ?
C4 C5 C6 C11 101.8(4) . . . . ?
C11 C6 C7 C8 -2.1(6) . . . . ?
C5 C6 C7 C8 174.6(4) . . . . ?
C6 C7 C8 C9 0.2(6) . . . . ?
C7 C8 C9 C10 1.8(6) . . . . ?
C7 C8 C9 C12 -176.2(4) . . . . ?
C8 C9 C10 C11 -2.0(6) . . . . ?
C12 C9 C10 C11 176.1(4) . . . . ?
C7 C6 C11 C10 1.9(6) . . . . ?
C5 C6 C11 C10 -174.8(4) . . . . ?
C9 C10 C11 C6 0.1(6) . . . . ?
C8 C9 C12 C14 -20.9(6) . . . . ?
C10 C9 C12 C14 161.2(4) . . . . ?
C8 C9 C12 C13 103.7(5) . . . . ?
C10 C9 C12 C13 -74.3(5) . . . . ?
O2 S1 C15 C16 -30.8(3) . . . . ?
O3 S1 C15 C16 -161.2(3) . . . . ?
C1 S1 C15 C16 85.6(3) . . . . ?
O2 S1 C15 C20 146.8(3) . . . . ?
O3 S1 C15 C20 16.4(3) . . . . ?
C1 S1 C15 C20 -96.9(3) . . . . ?
C20 C15 C16 C17 0.3(5) . . . . ?
S1 C15 C16 C17 177.7(3) . . . . ?
C15 C16 C17 C18 -1.3(6) . . . . ?
C16 C17 C18 C19 1.5(7) . . . . ?
C17 C18 C19 C20 -0.6(7) . . . . ?
C18 C19 C20 C15 -0.4(6) . . . . ?
C16 C15 C20 C19 0.6(5) . . . . ?
S1 C15 C20 C19 -176.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16 O4 0.94 2.57 3.301(5) 134.5 3_755
C3 H3A O5 0.98 2.63 3.445(4) 141.0 3_655
C2 H2A O5 0.97 2.43 3.271(4) 145.2 3_655
O1 H1 O3 0.83 2.10 2.919(3) 169.0 3_755
O1 H1 O3 0.83 2.10 2.919(3) 169.0 3_755
C2 H2A O5 0.97 2.43 3.271(4) 145.2 3_655
C3 H3A O5 0.98 2.63 3.445(4) 141.0 3_655
C16 H16 O4 0.94 2.57 3.301(5) 134.5 3_755

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.049

_shelxl_version_number           2013-4



