# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mo_d8v18778_0m
_database_code_depnum_ccdc_archive 'CCDC 1873972'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2018-10-18 deposited with the CCDC.	2019-03-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H19 N O4 S'
_chemical_formula_weight         357.41

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.3542(10)
_cell_length_b                   6.0255(4)
_cell_length_c                   17.1246(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.854(2)
_cell_angle_gamma                90
_cell_volume                     1667.39(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6962
_cell_measurement_theta_min      4.815
_cell_measurement_theta_max      54.918

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.219
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5963
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            16918
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.407
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3271
_reflns_number_gt                2738
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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)+(0.0494P)²+0.8037P] 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_number_reflns         3271
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1143
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.011
_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 0.64419(3) 0.04446(8) 0.62118(3) 0.03614(16) Uani 1 1 d . . . . .
O1 O 0.79060(12) 0.4592(3) 0.30286(9) 0.0713(5) Uani 1 1 d . . . . .
O2 O 0.87298(8) 0.3186(2) 0.51809(8) 0.0441(4) Uani 1 1 d . . . . .
O3 O 0.69649(10) -0.0729(3) 0.68264(9) 0.0534(4) Uani 1 1 d . . . . .
O4 O 0.59368(9) -0.0805(2) 0.56115(9) 0.0495(4) Uani 1 1 d . . . . .
N1 N 0.70405(9) 0.2057(3) 0.58081(8) 0.0333(4) Uani 1 1 d . . . . .
C1 C 0.78940(12) 0.5567(3) 0.43592(12) 0.0413(5) Uani 1 1 d . . . . .
H1 H 0.7806 0.7125 0.4204 0.050 Uiso 1 1 calc R U . . .
C2 C 0.76924(13) 0.4064(4) 0.36564(12) 0.0448(5) Uani 1 1 d . . . . .
C3 C 0.72889(13) 0.1947(4) 0.37451(12) 0.0441(5) Uani 1 1 d . . . . .
H3 H 0.7281 0.0885 0.3350 0.053 Uiso 1 1 calc R U . . .
C4 C 0.69315(12) 0.1478(3) 0.43722(10) 0.0358(4) Uani 1 1 d . . . . .
H4 H 0.6731 0.0047 0.4419 0.043 Uiso 1 1 calc R U . . .
C5 C 0.68321(10) 0.3125(3) 0.50094(10) 0.0292(4) Uani 1 1 d . . . . .
C6 C 0.74630(11) 0.5020(3) 0.50790(11) 0.0324(4) Uani 1 1 d . . . . .
H6 H 0.7225 0.6368 0.5273 0.039 Uiso 1 1 calc R U . . .
C7 C 0.78843(11) 0.2551(4) 0.62178(11) 0.0404(5) Uani 1 1 d . . . . .
H7A H 0.8223 0.1222 0.6275 0.049 Uiso 1 1 calc R U . . .
H7B H 0.7868 0.3179 0.6737 0.049 Uiso 1 1 calc R U . . .
C8 C 0.82103(11) 0.4197(3) 0.56894(11) 0.0368(4) Uani 1 1 d . . . . .
C9 C 0.87035(14) 0.6240(4) 0.59704(15) 0.0574(6) Uani 1 1 d . . . . .
H9 H 0.8743 0.6921 0.6462 0.069 Uiso 1 1 calc R U . . .
C10 C 0.90659(16) 0.6848(5) 0.53710(17) 0.0687(7) Uani 1 1 d . . . . .
H10 H 0.9404 0.8079 0.5347 0.082 Uiso 1 1 calc R U . . .
C11 C 0.88239(13) 0.5154(4) 0.47330(14) 0.0521(6) Uani 1 1 d . . . . .
H11 H 0.9209 0.5015 0.4350 0.062 Uiso 1 1 calc R U . . .
C12 C 0.59446(11) 0.4003(3) 0.48543(12) 0.0391(5) Uani 1 1 d . . . . .
H12A H 0.5564 0.2786 0.4844 0.059 Uiso 1 1 calc R U . . .
H12B H 0.5852 0.4758 0.4355 0.059 Uiso 1 1 calc R U . . .
H12C H 0.5860 0.5017 0.5267 0.059 Uiso 1 1 calc R U . . .
C13 C 0.57724(11) 0.2128(3) 0.66788(10) 0.0336(4) Uani 1 1 d . . . . .
C14 C 0.50209(12) 0.1248(4) 0.68001(13) 0.0447(5) Uani 1 1 d . . . . .
H14 H 0.4852 -0.0131 0.6591 0.054 Uiso 1 1 calc R U . . .
C15 C 0.45236(13) 0.2431(4) 0.72341(14) 0.0515(6) Uani 1 1 d . . . . .
H15 H 0.4021 0.1827 0.7320 0.062 Uiso 1 1 calc R U . . .
C16 C 0.47579(13) 0.4494(4) 0.75434(12) 0.0446(5) Uani 1 1 d . . . . .
C17 C 0.54984(12) 0.5375(3) 0.73888(12) 0.0411(5) Uani 1 1 d . . . . .
H17 H 0.5654 0.6787 0.7574 0.049 Uiso 1 1 calc R U . . .
C18 C 0.60121(12) 0.4212(3) 0.69661(11) 0.0385(4) Uani 1 1 d . . . . .
H18 H 0.6512 0.4821 0.6876 0.046 Uiso 1 1 calc R U . . .
C19 C 0.42345(16) 0.5751(5) 0.80436(16) 0.0696(8) Uani 1 1 d . . . . .
H19A H 0.3670 0.5757 0.7787 0.104 Uiso 1 1 calc R U . . .
H19B H 0.4432 0.7250 0.8112 0.104 Uiso 1 1 calc R U . . .
H19C H 0.4269 0.5048 0.8551 0.104 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 O4 1.4298(15) . ?
S1 O3 1.4362(15) . ?
S1 N1 1.6087(15) . ?
S1 C13 1.7713(18) . ?
O1 C2 1.223(2) . ?
O2 C11 1.434(3) . ?
O2 C8 1.442(2) . ?
N1 C7 1.479(2) . ?
N1 C5 1.503(2) . ?
C1 C2 1.502(3) . ?
C1 C6 1.547(3) . ?
C1 C11 1.576(3) . ?
C1 H1 0.9800 . ?
C2 C3 1.455(3) . ?
C3 C4 1.330(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.502(2) . ?
C4 H4 0.9300 . ?
C5 C12 1.529(2) . ?
C5 C6 1.531(2) . ?
C6 C8 1.562(3) . ?
C6 H6 0.9800 . ?
C7 C8 1.495(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.509(3) . ?
C9 C10 1.314(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.503(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.383(3) . ?
C13 C14 1.383(3) . ?
C14 C15 1.381(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(3) . ?
C16 C19 1.505(3) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
O4 S1 O3 118.73(10) . . ?
O4 S1 N1 109.35(8) . . ?
O3 S1 N1 106.21(9) . . ?
O4 S1 C13 107.29(9) . . ?
O3 S1 C13 106.92(9) . . ?
N1 S1 C13 107.91(9) . . ?
C11 O2 C8 95.46(15) . . ?
C7 N1 C5 114.20(14) . . ?
C7 N1 S1 120.19(12) . . ?
C5 N1 S1 125.59(12) . . ?
C2 C1 C6 116.05(16) . . ?
C2 C1 C11 108.01(17) . . ?
C6 C1 C11 99.92(16) . . ?
C2 C1 H1 110.8 . . ?
C6 C1 H1 110.8 . . ?
C11 C1 H1 110.8 . . ?
O1 C2 C3 121.0(2) . . ?
O1 C2 C1 119.4(2) . . ?
C3 C2 C1 119.50(17) . . ?
C4 C3 C2 122.25(19) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 123.80(18) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C4 C5 N1 110.09(14) . . ?
C4 C5 C12 107.96(15) . . ?
N1 C5 C12 112.49(14) . . ?
C4 C5 C6 113.72(14) . . ?
N1 C5 C6 101.12(13) . . ?
C12 C5 C6 111.44(15) . . ?
C5 C6 C1 118.76(15) . . ?
C5 C6 C8 105.30(14) . . ?
C1 C6 C8 101.27(14) . . ?
C5 C6 H6 110.3 . . ?
C1 C6 H6 110.3 . . ?
C8 C6 H6 110.3 . . ?
N1 C7 C8 103.89(15) . . ?
N1 C7 H7A 111.0 . . ?
C8 C7 H7A 111.0 . . ?
N1 C7 H7B 111.0 . . ?
C8 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
O2 C8 C7 112.53(16) . . ?
O2 C8 C9 101.63(16) . . ?
C7 C8 C9 124.81(18) . . ?
O2 C8 C6 101.72(14) . . ?
C7 C8 C6 107.49(15) . . ?
C9 C8 C6 106.22(17) . . ?
C10 C9 C8 105.2(2) . . ?
C10 C9 H9 127.4 . . ?
C8 C9 H9 127.4 . . ?
C9 C10 C11 106.2(2) . . ?
C9 C10 H10 126.9 . . ?
C11 C10 H10 126.9 . . ?
O2 C11 C10 102.17(18) . . ?
O2 C11 C1 99.87(15) . . ?
C10 C11 C1 108.5(2) . . ?
O2 C11 H11 114.9 . . ?
C10 C11 H11 114.9 . . ?
C1 C11 H11 114.9 . . ?
C5 C12 H12A 109.5 . . ?
C5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 120.31(18) . . ?
C18 C13 S1 121.30(14) . . ?
C14 C13 S1 118.24(15) . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 121.25(19) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 118.09(19) . . ?
C15 C16 C19 121.5(2) . . ?
C17 C16 C19 120.4(2) . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 119.02(18) . . ?
C17 C18 H18 120.5 . . ?
C13 C18 H18 120.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
O4 S1 N1 C7 -145.76(15) . . . . ?
O3 S1 N1 C7 -16.51(17) . . . . ?
C13 S1 N1 C7 97.85(15) . . . . ?
O4 S1 N1 C5 32.53(17) . . . . ?
O3 S1 N1 C5 161.78(14) . . . . ?
C13 S1 N1 C5 -83.86(15) . . . . ?
C6 C1 C2 O1 168.72(19) . . . . ?
C11 C1 C2 O1 -80.1(2) . . . . ?
C6 C1 C2 C3 -14.8(3) . . . . ?
C11 C1 C2 C3 96.4(2) . . . . ?
O1 C2 C3 C4 -168.9(2) . . . . ?
C1 C2 C3 C4 14.7(3) . . . . ?
C2 C3 C4 C5 6.1(3) . . . . ?
C3 C4 C5 N1 -136.79(19) . . . . ?
C3 C4 C5 C12 100.1(2) . . . . ?
C3 C4 C5 C6 -24.2(3) . . . . ?
C7 N1 C5 C4 99.37(18) . . . . ?
S1 N1 C5 C4 -79.01(18) . . . . ?
C7 N1 C5 C12 -140.17(17) . . . . ?
S1 N1 C5 C12 41.4(2) . . . . ?
C7 N1 C5 C6 -21.19(19) . . . . ?
S1 N1 C5 C6 160.43(13) . . . . ?
C4 C5 C6 C1 21.8(2) . . . . ?
N1 C5 C6 C1 139.76(16) . . . . ?
C12 C5 C6 C1 -100.50(19) . . . . ?
C4 C5 C6 C8 -90.60(17) . . . . ?
N1 C5 C6 C8 27.35(16) . . . . ?
C12 C5 C6 C8 147.09(15) . . . . ?
C2 C1 C6 C5 -3.9(2) . . . . ?
C11 C1 C6 C5 -119.66(18) . . . . ?
C2 C1 C6 C8 110.72(18) . . . . ?
C11 C1 C6 C8 -5.06(19) . . . . ?
C5 N1 C7 C8 5.4(2) . . . . ?
S1 N1 C7 C8 -176.10(13) . . . . ?
C11 O2 C8 C7 173.68(16) . . . . ?
C11 O2 C8 C9 -50.56(18) . . . . ?
C11 O2 C8 C6 58.96(16) . . . . ?
N1 C7 C8 O2 -98.32(17) . . . . ?
N1 C7 C8 C9 138.01(19) . . . . ?
N1 C7 C8 C6 12.85(19) . . . . ?
C5 C6 C8 O2 92.23(16) . . . . ?
C1 C6 C8 O2 -32.05(18) . . . . ?
C5 C6 C8 C7 -26.18(19) . . . . ?
C1 C6 C8 C7 -150.45(16) . . . . ?
C5 C6 C8 C9 -161.82(16) . . . . ?
C1 C6 C8 C9 73.90(18) . . . . ?
O2 C8 C9 C10 33.9(2) . . . . ?
C7 C8 C9 C10 162.1(2) . . . . ?
C6 C8 C9 C10 -72.2(2) . . . . ?
C8 C9 C10 C11 -1.9(3) . . . . ?
C8 O2 C11 C10 49.46(18) . . . . ?
C8 O2 C11 C1 -62.09(17) . . . . ?
C9 C10 C11 O2 -30.8(3) . . . . ?
C9 C10 C11 C1 74.1(3) . . . . ?
C2 C1 C11 O2 -80.68(19) . . . . ?
C6 C1 C11 O2 41.04(19) . . . . ?
C2 C1 C11 C10 172.83(18) . . . . ?
C6 C1 C11 C10 -65.5(2) . . . . ?
O4 S1 C13 C18 -146.46(16) . . . . ?
O3 S1 C13 C18 85.16(17) . . . . ?
N1 S1 C13 C18 -28.73(18) . . . . ?
O4 S1 C13 C14 37.98(18) . . . . ?
O3 S1 C13 C14 -90.40(17) . . . . ?
N1 S1 C13 C14 155.71(16) . . . . ?
C18 C13 C14 C15 -2.2(3) . . . . ?
S1 C13 C14 C15 173.37(17) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C15 C16 C17 1.7(3) . . . . ?
C14 C15 C16 C19 -177.6(2) . . . . ?
C15 C16 C17 C18 -2.6(3) . . . . ?
C19 C16 C17 C18 176.6(2) . . . . ?
C16 C17 C18 C13 1.1(3) . . . . ?
C14 C13 C18 C17 1.3(3) . . . . ?
S1 C13 C18 C17 -174.14(15) . . . . ?

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
C12 H12C O4 0.96 2.58 3.387(2) 141.3 1_565
C12 H12A O4 0.96 2.56 3.175(3) 122.4 .
C7 H7B O3 0.97 2.52 3.478(2) 169.1 2_656
C4 H4 O4 0.93 2.63 3.179(2) 118.0 .
C3 H3 O1 0.93 2.46 3.323(3) 154.5 2_645
C12 H12C O4 0.96 2.58 3.387(2) 141.3 1_565
C12 H12A O4 0.96 2.56 3.175(3) 122.4 .
C7 H7B O3 0.97 2.52 3.478(2) 169.1 2_656
C4 H4 O4 0.93 2.63 3.179(2) 118.0 .
C3 H3 O1 0.93 2.46 3.323(3) 154.5 2_645
C3 H3 O1 0.93 2.46 3.323(3) 154.5 2_645
C4 H4 O4 0.93 2.63 3.179(2) 118.0 .
C7 H7B O3 0.97 2.52 3.478(2) 169.1 2_656
C12 H12A O4 0.96 2.56 3.175(3) 122.4 .
C12 H12C O4 0.96 2.58 3.387(2) 141.3 1_565

_refine_diff_density_max         0.361
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-4



