# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_mo_dd19384_0m
_database_code_depnum_ccdc_archive 'CCDC 2014085'
loop_
_audit_author_name
_audit_author_address
'Feng JiaJun'
;Nanjing Tech University
China
;
_audit_update_record             
;
2020-07-05 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H19 Br N2 O3 S'
_chemical_formula_weight         495.38

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'
Br Br -0.2901 2.4595 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.1722(4)
_cell_length_b                   10.5252(5)
_cell_length_c                   13.3654(6)
_cell_angle_alpha                80.9050(10)
_cell_angle_beta                 79.4010(10)
_cell_angle_gamma                76.2740(10)
_cell_volume                     1089.82(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      5.192
_cell_measurement_theta_max      55.003

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.011
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4312
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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            27113
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.390
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4245
_reflns_number_gt                3770
_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)+(0.0398P)²+0.4108P] 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     SHELXL
_refine_ls_extinction_coef       0.062(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4245
_refine_ls_number_parameters     282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0819
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.009
_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
Br1 Br 1.27244(3) -0.01579(3) 0.15950(2) 0.06770(13) Uani 1 1 d . . . . .
S1 S 0.16221(6) 0.19958(5) 0.45597(3) 0.03821(14) Uani 1 1 d . . . . .
O1 O 0.30497(18) 0.58627(14) 0.08157(11) 0.0525(4) Uani 1 1 d . . . . .
O2 O 0.19861(19) 0.05971(13) 0.47434(10) 0.0482(3) Uani 1 1 d . . . . .
O3 O -0.00900(17) 0.27398(15) 0.46584(11) 0.0523(4) Uani 1 1 d . . . . .
N1 N 0.41917(18) 0.18454(14) 0.31395(11) 0.0352(3) Uani 1 1 d . . . . .
N2 N 0.24398(19) 0.23703(14) 0.33148(11) 0.0364(3) Uani 1 1 d . . . . .
C1 C 0.1722(2) 0.35225(17) 0.27376(13) 0.0344(4) Uani 1 1 d . . . . .
H1 H 0.0654 0.4007 0.2983 0.041 Uiso 1 1 calc R U . . .
C2 C 0.2556(2) 0.39322(17) 0.18375(13) 0.0351(4) Uani 1 1 d . . . . .
C3 C 0.4229(2) 0.31091(19) 0.14180(14) 0.0427(4) Uani 1 1 d . . . . .
H3A H 0.4986 0.3677 0.1067 0.051 Uiso 1 1 calc R U . . .
H3B H 0.4053 0.2589 0.0925 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5033(2) 0.22061(16) 0.22753(13) 0.0346(4) Uani 1 1 d . . . . .
C5 C 0.6893(2) 0.16700(17) 0.21183(13) 0.0361(4) Uani 1 1 d . . . . .
C6 C 0.7836(3) 0.1742(2) 0.11417(15) 0.0476(5) Uani 1 1 d . . . . .
H6 H 0.7296 0.2153 0.0585 0.057 Uiso 1 1 calc R U . . .
C7 C 0.9568(3) 0.1208(2) 0.09881(16) 0.0524(5) Uani 1 1 d . . . . .
H7 H 1.0192 0.1257 0.0332 0.063 Uiso 1 1 calc R U . . .
C8 C 1.0357(2) 0.06028(19) 0.18170(16) 0.0440(4) Uani 1 1 d . . . . .
C9 C 0.9465(3) 0.0532(2) 0.27955(16) 0.0504(5) Uani 1 1 d . . . . .
H9 H 1.0017 0.0128 0.3349 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7741(3) 0.1069(2) 0.29425(14) 0.0459(5) Uani 1 1 d . . . . .
H10 H 0.7132 0.1030 0.3603 0.055 Uiso 1 1 calc R U . . .
C11 C 0.1995(2) 0.52695(17) 0.13231(13) 0.0365(4) Uani 1 1 d . . . . .
C12 C 0.0146(2) 0.59037(17) 0.14263(13) 0.0367(4) Uani 1 1 d . . . . .
C13 C -0.0381(3) 0.7209(2) 0.16116(17) 0.0524(5) Uani 1 1 d . . . . .
H13 H 0.0399 0.7656 0.1742 0.063 Uiso 1 1 calc R U . . .
C14 C -0.2058(3) 0.7844(2) 0.1603(2) 0.0692(7) Uani 1 1 d . . . . .
H14 H -0.2424 0.8707 0.1757 0.083 Uiso 1 1 calc R U . . .
C15 C -0.3191(3) 0.7204(3) 0.13668(19) 0.0682(7) Uani 1 1 d . . . . .
H15 H -0.4311 0.7650 0.1332 0.082 Uiso 1 1 calc R U . . .
C16 C -0.2687(3) 0.5913(3) 0.11813(17) 0.0595(6) Uani 1 1 d . . . . .
H16 H -0.3462 0.5487 0.1020 0.071 Uiso 1 1 calc R U . . .
C17 C -0.1023(3) 0.5248(2) 0.12344(14) 0.0447(4) Uani 1 1 d . . . . .
H17 H -0.0690 0.4361 0.1141 0.054 Uiso 1 1 calc R U . . .
C18 C 0.2822(2) 0.26078(18) 0.52570(13) 0.0389(4) Uani 1 1 d . . . . .
C19 C 0.4376(3) 0.1849(2) 0.54728(16) 0.0499(5) Uani 1 1 d . . . . .
H19 H 0.4729 0.0988 0.5313 0.060 Uiso 1 1 calc R U . . .
C20 C 0.5395(3) 0.2385(3) 0.59278(17) 0.0592(6) Uani 1 1 d . . . . .
H20 H 0.6446 0.1882 0.6067 0.071 Uiso 1 1 calc R U . . .
C21 C 0.4883(3) 0.3656(3) 0.61810(16) 0.0582(6) Uani 1 1 d . . . . .
C22 C 0.3311(4) 0.4386(2) 0.59794(17) 0.0607(6) Uani 1 1 d . . . . .
H22 H 0.2945 0.5239 0.6157 0.073 Uiso 1 1 calc R U . . .
C23 C 0.2275(3) 0.3873(2) 0.55207(15) 0.0509(5) Uani 1 1 d . . . . .
H23 H 0.1219 0.4374 0.5390 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6030(4) 0.4233(4) 0.6659(2) 0.0872(10) Uani 1 1 d . . . . .
H24A H 0.6044 0.3845 0.7359 0.131 Uiso 1 1 calc R U . . .
H24B H 0.5613 0.5168 0.6639 0.131 Uiso 1 1 calc R U . . .
H24C H 0.7165 0.4053 0.6285 0.131 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
Br1 C8 1.8977(19) . ?
S1 O2 1.4216(14) . ?
S1 O3 1.4259(14) . ?
S1 N2 1.6968(14) . ?
S1 C18 1.7522(19) . ?
O1 C11 1.225(2) . ?
N1 C4 1.282(2) . ?
N1 N2 1.397(2) . ?
N2 C1 1.394(2) . ?
C1 C2 1.331(2) . ?
C1 H1 0.9300 . ?
C2 C11 1.472(2) . ?
C2 C3 1.498(3) . ?
C3 C4 1.511(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.479(2) . ?
C5 C6 1.389(3) . ?
C5 C10 1.395(3) . ?
C6 C7 1.383(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.375(3) . ?
C9 C10 1.378(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.490(3) . ?
C12 C17 1.383(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.377(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.381(3) . ?
C18 C19 1.384(3) . ?
C19 C20 1.378(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(4) . ?
C21 C24 1.506(3) . ?
C22 C23 1.377(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
O2 S1 O3 121.16(9) . . ?
O2 S1 N2 105.73(8) . . ?
O3 S1 N2 104.51(8) . . ?
O2 S1 C18 109.26(9) . . ?
O3 S1 C18 110.21(9) . . ?
N2 S1 C18 104.51(8) . . ?
C4 N1 N2 117.85(14) . . ?
C1 N2 N1 120.76(14) . . ?
C1 N2 S1 121.18(12) . . ?
N1 N2 S1 110.72(10) . . ?
C2 C1 N2 120.33(16) . . ?
C2 C1 H1 119.8 . . ?
N2 C1 H1 119.8 . . ?
C1 C2 C11 120.78(16) . . ?
C1 C2 C3 119.65(15) . . ?
C11 C2 C3 118.92(15) . . ?
C2 C3 C4 110.26(15) . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
N1 C4 C5 116.94(15) . . ?
N1 C4 C3 123.90(16) . . ?
C5 C4 C3 119.15(15) . . ?
C6 C5 C10 118.41(17) . . ?
C6 C5 C4 120.60(16) . . ?
C10 C5 C4 120.98(16) . . ?
C7 C6 C5 120.77(18) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 119.23(18) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 121.43(18) . . ?
C9 C8 Br1 119.65(15) . . ?
C7 C8 Br1 118.92(15) . . ?
C8 C9 C10 118.99(18) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C5 121.15(18) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
O1 C11 C2 119.91(17) . . ?
O1 C11 C12 120.06(16) . . ?
C2 C11 C12 120.03(15) . . ?
C17 C12 C13 119.62(18) . . ?
C17 C12 C11 120.55(16) . . ?
C13 C12 C11 119.50(18) . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C12 119.9(2) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
C23 C18 C19 120.43(19) . . ?
C23 C18 S1 120.01(15) . . ?
C19 C18 S1 119.39(15) . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 121.2(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 118.7(2) . . ?
C22 C21 C24 121.0(3) . . ?
C20 C21 C24 120.3(3) . . ?
C21 C22 C23 121.1(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 119.4(2) . . ?
C22 C23 H23 120.3 . . ?
C18 C23 H23 120.3 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C4 N1 N2 C1 -19.6(2) . . . . ?
C4 N1 N2 S1 -169.97(13) . . . . ?
O2 S1 N2 C1 150.66(14) . . . . ?
O3 S1 N2 C1 21.74(16) . . . . ?
C18 S1 N2 C1 -94.07(15) . . . . ?
O2 S1 N2 N1 -59.10(13) . . . . ?
O3 S1 N2 N1 171.98(12) . . . . ?
C18 S1 N2 N1 56.16(13) . . . . ?
N1 N2 C1 C2 19.5(2) . . . . ?
S1 N2 C1 C2 166.84(14) . . . . ?
N2 C1 C2 C11 -167.15(16) . . . . ?
N2 C1 C2 C3 3.5(3) . . . . ?
C1 C2 C3 C4 -22.6(2) . . . . ?
C11 C2 C3 C4 148.19(16) . . . . ?
N2 N1 C4 C5 178.19(14) . . . . ?
N2 N1 C4 C3 -3.2(3) . . . . ?
C2 C3 C4 N1 23.2(3) . . . . ?
C2 C3 C4 C5 -158.19(16) . . . . ?
N1 C4 C5 C6 164.36(18) . . . . ?
C3 C4 C5 C6 -14.3(3) . . . . ?
N1 C4 C5 C10 -14.9(3) . . . . ?
C3 C4 C5 C10 166.37(18) . . . . ?
C10 C5 C6 C7 1.2(3) . . . . ?
C4 C5 C6 C7 -178.13(19) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C6 C7 C8 Br1 178.74(17) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
Br1 C8 C9 C10 -178.89(16) . . . . ?
C8 C9 C10 C5 0.4(3) . . . . ?
C6 C5 C10 C9 -1.4(3) . . . . ?
C4 C5 C10 C9 177.96(18) . . . . ?
C1 C2 C11 O1 145.92(19) . . . . ?
C3 C2 C11 O1 -24.8(3) . . . . ?
C1 C2 C11 C12 -33.6(2) . . . . ?
C3 C2 C11 C12 155.67(17) . . . . ?
O1 C11 C12 C17 129.6(2) . . . . ?
C2 C11 C12 C17 -50.8(2) . . . . ?
O1 C11 C12 C13 -43.7(3) . . . . ?
C2 C11 C12 C13 135.88(19) . . . . ?
C17 C12 C13 C14 0.0(3) . . . . ?
C11 C12 C13 C14 173.30(19) . . . . ?
C12 C13 C14 C15 -2.9(4) . . . . ?
C13 C14 C15 C16 2.8(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C15 C16 C17 C12 -3.1(3) . . . . ?
C13 C12 C17 C16 3.0(3) . . . . ?
C11 C12 C17 C16 -170.27(18) . . . . ?
O2 S1 C18 C23 -155.91(15) . . . . ?
O3 S1 C18 C23 -20.46(18) . . . . ?
N2 S1 C18 C23 91.32(17) . . . . ?
O2 S1 C18 C19 28.86(18) . . . . ?
O3 S1 C18 C19 164.31(15) . . . . ?
N2 S1 C18 C19 -83.91(17) . . . . ?
C23 C18 C19 C20 -1.8(3) . . . . ?
S1 C18 C19 C20 173.38(17) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C19 C20 C21 C24 -178.8(2) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C24 C21 C22 C23 178.5(2) . . . . ?
C21 C22 C23 C18 -0.1(3) . . . . ?
C19 C18 C23 C22 1.5(3) . . . . ?
S1 C18 C23 C22 -173.67(16) . . . . ?

_refine_diff_density_max         0.280
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.040

_shelxl_version_number           2013-4



