# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1884279'
loop_
_audit_author_name
_audit_author_address
'Dr. Ruchir Kant'
;CSIR-CDRI, Lucknow
India
;
_audit_update_record             
;
2018-12-11 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H16 N2 O2 S'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C21 H16 N2 O2 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         360.43
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   10.334(4)
_cell_length_b                   10.310(4)
_cell_length_c                   17.381(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.830(6)
_cell_angle_gamma                90
_cell_volume                     1790.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2328
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.4

_cell_special_details            
;
;

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless

_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.270

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.948

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      293(2)
_diffrn_source_power             0.0
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   MicroMax003_Mo
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_specimen_support Loop
_diffrn_detector                 CCD
_diffrn_measurement_device       
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       'profile data from ω-scans'



_diffrn_reflns_number            11624
_diffrn_reflns_av_R_equivalents  0.1199
_diffrn_reflns_av_sigmaI/netI    0.0965
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         25.37
_reflns_number_total             3101
_reflns_number_gt                1936
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_theta_full        25.37
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.939
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  "PLATON (Spek, 2003)'"


#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0784P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.120(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3101
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1501
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_restrained_S_all      0.866
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.105

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S Uani 0.50902(8) 0.18786(7) 0.77457(5) 1.000 0.0569(3) . .
O1 O Uani 0.6025(2) 0.1212(2) 0.73994(14) 1.000 0.0738(9) . .
O2 O Uani 0.5485(3) 0.30962(18) 0.81327(14) 1.000 0.0737(9) . .
N1 N Uani 0.3013(2) 0.20297(17) 0.87968(13) 1.000 0.0456(8) . .
N2 N Uani 0.2687(3) 0.4099(2) 0.90902(16) 1.000 0.0681(10) . .
C1 C Uani 0.0600(3) 0.1451(3) 0.81580(17) 1.000 0.0571(11) . .
C2 C Uani -0.0653(4) 0.1995(4) 0.7972(2) 1.000 0.0753(12) . .
C3 C Uani -0.0851(4) 0.3280(4) 0.8163(2) 1.000 0.0827(17) . .
C4 C Uani 0.0186(4) 0.4063(3) 0.8527(2) 1.000 0.0739(14) . .
C5 C Uani 0.1465(4) 0.3536(3) 0.87219(17) 1.000 0.0554(10) . .
C6 C Uani 0.3571(4) 0.3191(2) 0.91245(19) 1.000 0.0598(11) . .
C7 C Uani 0.1652(3) 0.2237(2) 0.85432(15) 1.000 0.0454(10) . .
C8 C Uani 0.3700(3) 0.0835(2) 0.87755(16) 1.000 0.0442(9) . .
C9 C Uani 0.3266(3) -0.0265(2) 0.91947(15) 1.000 0.0438(9) . .
C10 C Uani 0.2741(3) -0.0069(3) 0.98427(16) 1.000 0.0550(10) . .
C11 C Uani 0.2365(4) -0.1121(3) 1.02312(19) 1.000 0.0668(14) . .
C12 C Uani 0.2511(4) -0.2349(3) 0.9986(2) 1.000 0.0695(14) . .
C13 C Uani 0.3010(4) -0.2570(3) 0.9342(2) 1.000 0.0674(13) . .
C14 C Uani 0.3393(3) -0.1534(2) 0.89424(18) 1.000 0.0583(11) . .
C15 C Uani 0.4658(3) 0.0744(2) 0.83930(17) 1.000 0.0539(11) . .
C16 C Uani 0.3590(3) 0.2116(2) 0.70064(17) 1.000 0.0513(10) . .
C17 C Uani 0.3217(4) 0.1190(3) 0.64140(19) 1.000 0.0682(13) . .
C18 C Uani 0.2041(5) 0.1340(4) 0.5834(2) 1.000 0.0814(16) . .
C19 C Uani 0.1245(5) 0.2401(4) 0.5860(2) 1.000 0.0865(17) . .
C20 C Uani 0.1611(4) 0.3314(3) 0.6446(2) 1.000 0.0786(16) . .
C21 C Uani 0.2803(4) 0.3188(3) 0.70242(19) 1.000 0.0600(11) . .
H1 H Uiso 0.07350 0.05940 0.80310 1.000 0.0690 calc R
H2 H Uiso -0.13850 0.14970 0.77130 1.000 0.0900 calc R
H3 H Uiso -0.17160 0.36120 0.80380 1.000 0.0990 calc R
H4 H Uiso 0.00420 0.49240 0.86420 1.000 0.0890 calc R
H6 H Uiso 0.44830 0.33070 0.93460 1.000 0.0720 calc R
H10 H Uiso 0.26410 0.07680 1.00170 1.000 0.0660 calc R
H11 H Uiso 0.20100 -0.09840 1.06650 1.000 0.0800 calc R
H12 H Uiso 0.22680 -0.30470 1.02580 1.000 0.0840 calc R
H13 H Uiso 0.30930 -0.34140 0.91730 1.000 0.0810 calc R
H14 H Uiso 0.37360 -0.16840 0.85050 1.000 0.0700 calc R
H15 H Uiso 0.51620 -0.00140 0.84780 1.000 0.0640 calc R
H17 H Uiso 0.37580 0.04710 0.64090 1.000 0.0820 calc R
H18 H Uiso 0.17860 0.07320 0.54280 1.000 0.0970 calc R
H19 H Uiso 0.04440 0.24990 0.54720 1.000 0.1040 calc R
H20 H Uiso 0.10560 0.40210 0.64560 1.000 0.0940 calc R
H21 H Uiso 0.30690 0.38150 0.74180 1.000 0.0720 calc R


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.437(2) . . yes
S1 O2 1.433(2) . . yes
S1 C15 1.758(3) . . yes
S1 C16 1.759(3) . . yes
N1 C6 1.387(3) . . yes
N1 C7 1.379(4) . . yes
N1 C8 1.427(3) . . yes
N2 C5 1.388(5) . . yes
N2 C6 1.299(4) . . yes
C1 C2 1.372(5) . . no
C1 C7 1.384(4) . . no
C2 C3 1.394(6) . . no
C3 C4 1.361(5) . . no
C4 C5 1.388(6) . . no
C5 C7 1.399(4) . . no
C8 C9 1.478(3) . . no
C8 C15 1.330(4) . . no
C9 C10 1.384(4) . . no
C9 C14 1.397(3) . . no
C10 C11 1.385(5) . . no
C11 C12 1.357(4) . . no
C12 C13 1.366(5) . . no
C13 C14 1.386(4) . . no
C16 C17 1.385(4) . . no
C16 C21 1.377(4) . . no
C17 C18 1.375(6) . . no
C18 C19 1.376(6) . . no
C19 C20 1.367(5) . . no
C20 C21 1.382(5) . . no
C1 H1 0.9300 . . no
C2 H2 0.9300 . . no
C3 H3 0.9300 . . no
C4 H4 0.9300 . . no
C6 H6 0.9300 . . no
C10 H10 0.9300 . . no
C11 H11 0.9300 . . no
C12 H12 0.9300 . . no
C13 H13 0.9300 . . no
C14 H14 0.9300 . . no
C15 H15 0.9300 . . no
C17 H17 0.9300 . . no
C18 H18 0.9300 . . no
C19 H19 0.9300 . . no
C20 H20 0.9300 . . no
C21 H21 0.9300 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 118.31(16) . . . yes
O1 S1 C15 104.95(13) . . . yes
O1 S1 C16 108.77(14) . . . yes
O2 S1 C15 111.77(14) . . . yes
O2 S1 C16 108.22(14) . . . yes
C15 S1 C16 103.84(14) . . . yes
C6 N1 C7 106.3(2) . . . yes
C6 N1 C8 126.8(3) . . . yes
C7 N1 C8 126.8(2) . . . yes
C5 N2 C6 105.4(2) . . . yes
C2 C1 C7 116.9(3) . . . no
C1 C2 C3 121.3(4) . . . no
C2 C3 C4 121.9(4) . . . no
C3 C4 C5 117.9(3) . . . no
N2 C5 C4 130.2(3) . . . yes
N2 C5 C7 110.0(3) . . . yes
C4 C5 C7 119.8(3) . . . no
N1 C6 N2 113.0(3) . . . yes
N1 C7 C1 132.4(2) . . . yes
N1 C7 C5 105.4(2) . . . yes
C1 C7 C5 122.1(3) . . . no
N1 C8 C9 115.7(2) . . . yes
N1 C8 C15 120.9(2) . . . yes
C9 C8 C15 123.4(2) . . . no
C8 C9 C10 121.4(2) . . . no
C8 C9 C14 119.9(2) . . . no
C10 C9 C14 118.7(2) . . . no
C9 C10 C11 120.0(3) . . . no
C10 C11 C12 120.7(3) . . . no
C11 C12 C13 120.6(3) . . . no
C12 C13 C14 119.9(3) . . . no
C9 C14 C13 120.2(3) . . . no
S1 C15 C8 128.07(19) . . . yes
S1 C16 C17 118.2(2) . . . yes
S1 C16 C21 120.7(2) . . . yes
C17 C16 C21 121.1(3) . . . no
C16 C17 C18 119.6(3) . . . no
C17 C18 C19 119.3(3) . . . no
C18 C19 C20 121.2(4) . . . no
C19 C20 C21 120.1(4) . . . no
C16 C21 C20 118.7(3) . . . no
C2 C1 H1 122.00 . . . no
C7 C1 H1 122.00 . . . no
C1 C2 H2 119.00 . . . no
C3 C2 H2 119.00 . . . no
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C3 C4 H4 121.00 . . . no
C5 C4 H4 121.00 . . . no
N1 C6 H6 123.00 . . . no
N2 C6 H6 124.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C11 C12 H12 120.00 . . . no
C13 C12 H12 120.00 . . . no
C12 C13 H13 120.00 . . . no
C14 C13 H13 120.00 . . . no
C9 C14 H14 120.00 . . . no
C13 C14 H14 120.00 . . . no
S1 C15 H15 116.00 . . . no
C8 C15 H15 116.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C17 C18 H18 120.00 . . . no
C19 C18 H18 120.00 . . . no
C18 C19 H19 119.00 . . . no
C20 C19 H19 119.00 . . . no
C19 C20 H20 120.00 . . . no
C21 C20 H20 120.00 . . . no
C16 C21 H21 121.00 . . . no
C20 C21 H21 121.00 . . . no

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
C15 S1 C16 C21 100.3(3) . . . . no
O2 S1 C15 C8 59.9(3) . . . . no
C16 S1 C15 C8 -56.5(3) . . . . no
O1 S1 C16 C17 32.4(3) . . . . no
O2 S1 C16 C17 162.2(3) . . . . no
C15 S1 C16 C17 -79.0(3) . . . . no
O1 S1 C16 C21 -148.3(3) . . . . no
O1 S1 C15 C8 -170.6(3) . . . . no
O2 S1 C16 C21 -18.6(3) . . . . no
C8 N1 C7 C1 -5.7(5) . . . . no
C6 N1 C7 C5 1.0(3) . . . . no
C6 N1 C7 C1 178.2(3) . . . . no
C6 N1 C8 C9 118.7(3) . . . . no
C7 N1 C8 C9 -56.6(4) . . . . no
C8 N1 C7 C5 177.2(2) . . . . no
C8 N1 C6 N2 -176.8(3) . . . . no
C7 N1 C8 C15 122.9(3) . . . . no
C7 N1 C6 N2 -0.7(3) . . . . no
C6 N1 C8 C15 -61.8(4) . . . . no
C6 N2 C5 C4 -179.4(3) . . . . no
C6 N2 C5 C7 0.7(3) . . . . no
C5 N2 C6 N1 0.0(4) . . . . no
C7 C1 C2 C3 0.1(5) . . . . no
C2 C1 C7 C5 -1.4(4) . . . . no
C2 C1 C7 N1 -178.2(3) . . . . no
C1 C2 C3 C4 1.4(5) . . . . no
C2 C3 C4 C5 -1.3(5) . . . . no
C3 C4 C5 C7 -0.1(5) . . . . no
C3 C4 C5 N2 -180.0(3) . . . . no
N2 C5 C7 N1 -1.1(3) . . . . no
C4 C5 C7 N1 179.0(3) . . . . no
C4 C5 C7 C1 1.5(4) . . . . no
N2 C5 C7 C1 -178.6(3) . . . . no
N1 C8 C9 C14 151.7(3) . . . . no
C15 C8 C9 C10 151.7(3) . . . . no
N1 C8 C9 C10 -28.8(4) . . . . no
N1 C8 C15 S1 -10.5(4) . . . . no
C9 C8 C15 S1 169.0(2) . . . . no
C15 C8 C9 C14 -27.8(4) . . . . no
C8 C9 C14 C13 178.8(3) . . . . no
C10 C9 C14 C13 -0.6(5) . . . . no
C8 C9 C10 C11 -178.9(3) . . . . no
C14 C9 C10 C11 0.6(5) . . . . no
C9 C10 C11 C12 0.3(5) . . . . no
C10 C11 C12 C13 -1.2(6) . . . . no
C11 C12 C13 C14 1.1(6) . . . . no
C12 C13 C14 C9 -0.2(5) . . . . no
S1 C16 C17 C18 179.1(3) . . . . no
C21 C16 C17 C18 -0.1(5) . . . . no
S1 C16 C21 C20 -177.9(3) . . . . no
C17 C16 C21 C20 1.3(5) . . . . no
C16 C17 C18 C19 -1.0(6) . . . . no
C17 C18 C19 C20 0.8(7) . . . . no
C18 C19 C20 C21 0.4(6) . . . . no
C19 C20 C21 C16 -1.5(6) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S1 C6 3.459(4) . . no
S1 H14 3.1200 . 2_656 no
O1 C2 3.417(5) . 1_655 no
O1 C21 3.401(4) . 2_646 no
O2 C6 2.939(5) . . no
O2 N1 3.252(4) . . no
O1 H17 2.6400 . . no
O1 H2 2.6100 . 1_655 no
O1 H21 2.6300 . 2_646 no
O1 H14 2.7300 . 2_656 no
O2 H6 2.5900 . . no
O2 H21 2.6000 . . no
O2 H17 2.6300 . 2_656 no
N1 O2 3.252(4) . . no
N1 C16 3.316(4) . . no
N1 C21 3.259(4) . . no
N2 C18 3.297(5) . 4_555 no
N2 N1 2.239(3) . . no
N1 H10 2.6000 . . no
N2 H13 2.6000 . 1_565 no
N2 H18 2.7200 . 4_555 no
C1 C9 3.380(4) . . no
C1 C10 3.551(4) . . no
C2 O1 3.417(5) . 1_455 no
C5 C21 3.583(5) . . no
C5 C18 3.568(5) . 4_555 no
C6 C21 3.532(5) . . no
C6 S1 3.459(4) . . no
C6 O2 2.939(5) . . no
C7 C21 3.310(5) . . no
C7 C10 3.274(4) . . no
C9 C1 3.380(4) . . no
C10 C1 3.551(4) . . no
C10 C7 3.274(4) . . no
C10 C15 3.591(4) . 3_657 no
C11 C15 3.401(5) . 3_657 no
C15 C10 3.591(4) . 3_657 no
C15 C11 3.401(5) . 3_657 no
C16 N1 3.316(4) . . no
C18 C5 3.568(5) . 4_554 no
C18 N2 3.297(5) . 4_554 no
C21 C5 3.583(5) . . no
C21 C7 3.310(5) . . no
C21 C6 3.532(5) . . no
C21 O1 3.401(4) . 2_656 no
C21 N1 3.259(4) . . no
C4 H1 3.0700 . 2_556 no
C5 H18 2.9900 . 4_555 no
C6 H21 2.9500 . . no
C7 H10 2.9300 . . no
C8 H1 3.0200 . . no
C9 H1 3.0000 . . no
C12 H19 2.9600 . 2_546 no
C13 H6 3.0800 . 3_657 no
C14 H15 2.6800 . . no
C15 H14 2.7000 . . no
C18 H4 2.9300 . 2_546 no
C19 H10 2.9800 . 4_554 no
C20 H10 3.0900 . 4_554 no
C21 H15 3.0900 . 2_656 no
H1 C8 3.0200 . . no
H1 C9 3.0000 . . no
H1 C4 3.0700 . 2_546 no
H2 O1 2.6100 . 1_455 no
H4 C18 2.9300 . 2_556 no
H6 O2 2.5900 . . no
H6 C13 3.0800 . 3_657 no
H10 N1 2.6000 . . no
H10 C7 2.9300 . . no
H10 C19 2.9800 . 4_555 no
H10 C20 3.0900 . 4_555 no
H13 N2 2.6000 . 1_545 no
H14 C15 2.7000 . . no
H14 H15 2.2700 . . no
H14 S1 3.1200 . 2_646 no
H14 O1 2.7300 . 2_646 no
H15 C14 2.6800 . . no
H15 H14 2.2700 . . no
H15 C21 3.0900 . 2_646 no
H17 O1 2.6400 . . no
H17 O2 2.6300 . 2_646 no
H18 N2 2.7200 . 4_554 no
H18 C5 2.9900 . 4_554 no
H19 C12 2.9600 . 2_556 no
H21 O2 2.6000 . . no
H21 C6 2.9500 . . no
H21 O1 2.6300 . 2_656 no

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C6 H6 O2 0.9300 2.5900 2.939(5) 103.00 . yes
C13 H13 N2 0.9300 2.6000 3.467(4) 156.00 1_545 yes
C21 H21 O2 0.9300 2.6000 2.944(5) 103.00 . yes




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#                         END of data
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