# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_d8v21277_0m
_database_code_depnum_ccdc_archive 'CCDC 2081008'
loop_
_audit_author_name
_audit_author_address
'jinlin Wan'
;South China University of Technology
China
;
_audit_update_record             
;
2021-04-29 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H18 N2 O2 S'
_chemical_formula_weight         386.45

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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   8.5865(2)
_cell_length_b                   14.3767(4)
_cell_length_c                   15.4328(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.9730(10)
_cell_angle_gamma                90
_cell_volume                     1881.79(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9941
_cell_measurement_theta_min      5.577
_cell_measurement_theta_max      54.978

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.194
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6630
_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            18815
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.788
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3683
_reflns_number_gt                3222
_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)+(0.0407P)²+0.8117P] 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         3683
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_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 0.66356(4) 0.57348(3) 0.83136(3) 0.03485(12) Uani 1 1 d . . . . .
N1 N 0.61596(15) 0.57157(9) 0.71992(8) 0.0340(3) Uani 1 1 d . . . . .
N2 N 0.58911(19) 0.32627(10) 0.57099(10) 0.0473(4) Uani 1 1 d . . . . .
O1 O 0.80315(13) 0.51988(9) 0.85403(8) 0.0474(3) Uani 1 1 d . . . . .
O2 O 0.66248(13) 0.66904(8) 0.85520(8) 0.0461(3) Uani 1 1 d . . . . .
C1 C 0.46011(18) 0.60711(11) 0.68827(10) 0.0342(3) Uani 1 1 d . . . . .
C2 C 0.3925(2) 0.68919(12) 0.71143(11) 0.0423(4) Uani 1 1 d . . . . .
H2 H 0.4486 0.7304 0.7521 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2398(2) 0.70833(13) 0.67268(12) 0.0488(4) Uani 1 1 d . . . . .
H3 H 0.1906 0.7632 0.6876 0.059 Uiso 1 1 calc R U . . .
C4 C 0.1582(2) 0.64760(14) 0.61197(13) 0.0523(5) Uani 1 1 d . . . . .
H4 H 0.0547 0.6623 0.5861 0.063 Uiso 1 1 calc R U . . .
C5 C 0.2262(2) 0.56586(13) 0.58876(12) 0.0449(4) Uani 1 1 d . . . . .
H5 H 0.1701 0.5253 0.5474 0.054 Uiso 1 1 calc R U . . .
C6 C 0.37962(18) 0.54486(11) 0.62796(10) 0.0351(3) Uani 1 1 d . . . . .
C7 C 0.48684(18) 0.46784(11) 0.61966(10) 0.0339(3) Uani 1 1 d . . . . .
C8 C 0.62758(18) 0.48643(10) 0.67319(10) 0.0333(3) Uani 1 1 d . . . . .
C9 C 0.4708(2) 0.38485(12) 0.56886(11) 0.0406(4) Uani 1 1 d . . . . .
C10 C 0.7328(2) 0.34854(12) 0.61781(11) 0.0427(4) Uani 1 1 d . . . . .
C11 C 0.76334(19) 0.43072(11) 0.66971(10) 0.0375(4) Uani 1 1 d . . . . .
C12 C 0.9210(2) 0.45206(14) 0.70586(11) 0.0454(4) Uani 1 1 d . . . . .
H12 H 0.9445 0.5080 0.7367 0.055 Uiso 1 1 calc R U . . .
C13 C 1.0393(2) 0.39095(16) 0.69578(13) 0.0553(5) Uani 1 1 d . . . . .
H13 H 1.1438 0.4058 0.7196 0.066 Uiso 1 1 calc R U . . .
C14 C 1.0077(3) 0.30729(15) 0.65096(14) 0.0609(6) Uani 1 1 d . . . . .
H14 H 1.0897 0.2647 0.6478 0.073 Uiso 1 1 calc R U . . .
C15 C 0.8595(3) 0.28720(14) 0.61198(14) 0.0571(5) Uani 1 1 d . . . . .
H15 H 0.8402 0.2314 0.5804 0.069 Uiso 1 1 calc R U . . .
C16 C 0.3194(2) 0.36003(14) 0.51195(12) 0.0538(5) Uani 1 1 d . . . . .
H16A H 0.3280 0.2983 0.4877 0.081 Uiso 1 1 calc R U . . .
H16B H 0.2975 0.4048 0.4646 0.081 Uiso 1 1 calc R U . . .
H16C H 0.2344 0.3609 0.5466 0.081 Uiso 1 1 calc R U . . .
C17 C 0.50515(17) 0.51575(11) 0.86672(9) 0.0325(3) Uani 1 1 d . . . . .
C18 C 0.4973(2) 0.41994(12) 0.85968(11) 0.0414(4) Uani 1 1 d . . . . .
H18 H 0.5789 0.3864 0.8399 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3681(2) 0.37412(12) 0.88206(12) 0.0456(4) Uani 1 1 d . . . . .
H19 H 0.3616 0.3091 0.8764 0.055 Uiso 1 1 calc R U . . .
C20 C 0.24754(19) 0.42230(12) 0.91272(10) 0.0393(4) Uani 1 1 d . . . . .
C21 C 0.2603(2) 0.51811(12) 0.92081(12) 0.0438(4) Uani 1 1 d . . . . .
H21 H 0.1802 0.5515 0.9423 0.053 Uiso 1 1 calc R U . . .
C22 C 0.38774(19) 0.56586(11) 0.89803(11) 0.0396(4) Uani 1 1 d . . . . .
H22 H 0.3946 0.6309 0.9037 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1056(2) 0.37189(14) 0.93552(13) 0.0527(5) Uani 1 1 d . . . . .
H23A H 0.1261 0.3526 0.9965 0.079 Uiso 1 1 calc R U . . .
H23B H 0.0844 0.3175 0.8983 0.079 Uiso 1 1 calc R U . . .
H23C H 0.0150 0.4130 0.9265 0.079 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 O1 1.4220(12) . ?
S1 O2 1.4227(12) . ?
S1 N1 1.7047(13) . ?
S1 C17 1.7517(15) . ?
N1 C8 1.432(2) . ?
N1 C1 1.4445(19) . ?
N2 C9 1.316(2) . ?
N2 C10 1.367(2) . ?
C1 C2 1.386(2) . ?
C1 C6 1.394(2) . ?
C2 C3 1.381(2) . ?
C2 H2 0.9400 . ?
C3 C4 1.388(3) . ?
C3 H3 0.9400 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.394(2) . ?
C5 H5 0.9400 . ?
C6 C7 1.458(2) . ?
C7 C8 1.380(2) . ?
C7 C9 1.422(2) . ?
C8 C11 1.422(2) . ?
C9 C16 1.494(2) . ?
C10 C15 1.414(2) . ?
C10 C11 1.428(2) . ?
C11 C12 1.415(2) . ?
C12 C13 1.370(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.393(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.351(3) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.383(2) . ?
C17 C22 1.386(2) . ?
C18 C19 1.379(2) . ?
C18 H18 0.9400 . ?
C19 C20 1.389(2) . ?
C19 H19 0.9400 . ?
C20 C21 1.386(2) . ?
C20 C23 1.506(2) . ?
C21 C22 1.383(2) . ?
C21 H21 0.9400 . ?
C22 H22 0.9400 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?

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
O1 S1 O2 119.93(8) . . ?
O1 S1 N1 107.45(7) . . ?
O2 S1 N1 105.44(7) . . ?
O1 S1 C17 109.40(8) . . ?
O2 S1 C17 109.89(7) . . ?
N1 S1 C17 103.36(7) . . ?
C8 N1 C1 105.41(12) . . ?
C8 N1 S1 119.82(10) . . ?
C1 N1 S1 113.53(10) . . ?
C9 N2 C10 119.52(15) . . ?
C2 C1 C6 122.30(15) . . ?
C2 C1 N1 128.11(15) . . ?
C6 C1 N1 109.59(13) . . ?
C3 C2 C1 117.74(16) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 120.80(17) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.34(17) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.66(17) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C1 119.15(15) . . ?
C5 C6 C7 133.86(16) . . ?
C1 C6 C7 106.98(13) . . ?
C8 C7 C9 119.55(15) . . ?
C8 C7 C6 107.84(13) . . ?
C9 C7 C6 132.61(15) . . ?
C7 C8 C11 120.99(15) . . ?
C7 C8 N1 110.11(13) . . ?
C11 C8 N1 128.49(14) . . ?
N2 C9 C7 120.99(16) . . ?
N2 C9 C16 117.34(16) . . ?
C7 C9 C16 121.67(16) . . ?
N2 C10 C15 117.39(17) . . ?
N2 C10 C11 124.18(15) . . ?
C15 C10 C11 118.40(18) . . ?
C12 C11 C8 127.04(16) . . ?
C12 C11 C10 118.75(15) . . ?
C8 C11 C10 114.02(15) . . ?
C13 C12 C11 119.78(19) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 121.32(19) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 120.18(18) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 121.2(2) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 121.07(15) . . ?
C18 C17 S1 118.58(12) . . ?
C22 C17 S1 120.31(12) . . ?
C19 C18 C17 119.18(16) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 121.23(16) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 118.29(16) . . ?
C21 C20 C23 120.83(17) . . ?
C19 C20 C23 120.88(16) . . ?
C22 C21 C20 121.66(16) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C17 118.56(15) . . ?
C21 C22 H22 120.7 . . ?
C17 C22 H22 120.7 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
O1 S1 N1 C8 42.46(13) . . . . ?
O2 S1 N1 C8 171.46(11) . . . . ?
C17 S1 N1 C8 -73.17(12) . . . . ?
O1 S1 N1 C1 168.16(11) . . . . ?
O2 S1 N1 C1 -62.84(11) . . . . ?
C17 S1 N1 C1 52.53(12) . . . . ?
C8 N1 C1 C2 -178.23(15) . . . . ?
S1 N1 C1 C2 48.73(19) . . . . ?
C8 N1 C1 C6 2.12(16) . . . . ?
S1 N1 C1 C6 -130.92(11) . . . . ?
C6 C1 C2 C3 0.1(2) . . . . ?
N1 C1 C2 C3 -179.46(15) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C1 -0.8(2) . . . . ?
C4 C5 C6 C7 -179.49(17) . . . . ?
C2 C1 C6 C5 0.6(2) . . . . ?
N1 C1 C6 C5 -179.76(13) . . . . ?
C2 C1 C6 C7 179.61(14) . . . . ?
N1 C1 C6 C7 -0.72(16) . . . . ?
C5 C6 C7 C8 177.80(17) . . . . ?
C1 C6 C7 C8 -1.04(16) . . . . ?
C5 C6 C7 C9 -1.4(3) . . . . ?
C1 C6 C7 C9 179.77(16) . . . . ?
C9 C7 C8 C11 8.5(2) . . . . ?
C6 C7 C8 C11 -170.79(13) . . . . ?
C9 C7 C8 N1 -178.26(13) . . . . ?
C6 C7 C8 N1 2.42(16) . . . . ?
C1 N1 C8 C7 -2.80(16) . . . . ?
S1 N1 C8 C7 126.63(12) . . . . ?
C1 N1 C8 C11 169.75(14) . . . . ?
S1 N1 C8 C11 -60.81(19) . . . . ?
C10 N2 C9 C7 -4.7(2) . . . . ?
C10 N2 C9 C16 176.02(15) . . . . ?
C8 C7 C9 N2 -1.2(2) . . . . ?
C6 C7 C9 N2 177.93(15) . . . . ?
C8 C7 C9 C16 178.11(15) . . . . ?
C6 C7 C9 C16 -2.8(3) . . . . ?
C9 N2 C10 C15 -174.68(15) . . . . ?
C9 N2 C10 C11 3.4(2) . . . . ?
C7 C8 C11 C12 165.61(15) . . . . ?
N1 C8 C11 C12 -6.2(3) . . . . ?
C7 C8 C11 C10 -9.3(2) . . . . ?
N1 C8 C11 C10 178.85(14) . . . . ?
N2 C10 C11 C12 -171.85(15) . . . . ?
C15 C10 C11 C12 6.2(2) . . . . ?
N2 C10 C11 C8 3.5(2) . . . . ?
C15 C10 C11 C8 -178.43(14) . . . . ?
C8 C11 C12 C13 -179.23(16) . . . . ?
C10 C11 C12 C13 -4.5(2) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C15 3.8(3) . . . . ?
C13 C14 C15 C10 -2.0(3) . . . . ?
N2 C10 C15 C14 175.17(17) . . . . ?
C11 C10 C15 C14 -3.0(3) . . . . ?
O1 S1 C17 C18 -38.25(15) . . . . ?
O2 S1 C17 C18 -171.87(13) . . . . ?
N1 S1 C17 C18 75.98(14) . . . . ?
O1 S1 C17 C22 144.06(13) . . . . ?
O2 S1 C17 C22 10.43(15) . . . . ?
N1 S1 C17 C22 -101.71(13) . . . . ?
C22 C17 C18 C19 1.8(2) . . . . ?
S1 C17 C18 C19 -175.92(13) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C18 C19 C20 C23 178.94(16) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C23 C20 C21 C22 -178.30(16) . . . . ?
C20 C21 C22 C17 -0.2(3) . . . . ?
C18 C17 C22 C21 -1.1(2) . . . . ?
S1 C17 C22 C21 176.50(13) . . . . ?

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
C2 H2 O2 0.94 2.40 2.963(2) 118.1 .
C2 H2 O2 0.94 2.40 2.963(2) 118.1 .

_refine_diff_density_max         0.264
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.035

_shelxl_version_number           2013-4

