# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_gaoping0401
_database_code_depnum_ccdc_archive 'CCDC 1036653'
_audit_update_record             
;
2014-11-28 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;
_audit_creation_date             2014-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H22 N2 O4 S'
_chemical_formula_sum            'C21 H22 N2 O4 S'
_chemical_formula_weight         398.47
_chemical_melting_point          ?
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.1530(8)
_cell_length_b                   17.8912(8)
_cell_length_c                   9.1269(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.860(7)
_cell_angle_gamma                90.00
_cell_volume                     2020.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2552
_cell_measurement_temperature    294.50(16)
_cell_measurement_theta_max      23.9600
_cell_measurement_theta_min      3.4740
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9828
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.29
_diffrn_ambient_temperature      294.50(16)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0069718000
_diffrn_orient_matrix_UB_12      0.0324463000
_diffrn_orient_matrix_UB_13      0.0401978000
_diffrn_orient_matrix_UB_21      0.0503826000
_diffrn_orient_matrix_UB_22      0.0139390000
_diffrn_orient_matrix_UB_23      -0.0004888000
_diffrn_orient_matrix_UB_31      -0.0265026000
_diffrn_orient_matrix_UB_32      0.0179972000
_diffrn_orient_matrix_UB_33      -0.0721965000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71000
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2574
_reflns_number_total             3862
_reflns_odcompleteness_completeness 97.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0475P)²+0.4496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1455
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) 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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C19(H19), C20(H20)
2.d X=CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.11654(6) 0.63678(4) 0.08554(8) 0.0564(2) Uani 1 d . . .
O1 O -0.13008(19) 0.42101(11) 0.3832(2) 0.0767(6) Uani 1 d . . .
O2 O 0.01898(18) 0.40401(11) 0.3395(2) 0.0763(6) Uani 1 d . . .
O3 O 0.06990(18) 0.69496(12) -0.0235(2) 0.0755(6) Uani 1 d . . .
O4 O 0.15670(18) 0.57043(11) 0.0362(2) 0.0727(6) Uani 1 d . . .
N1 N 0.02256(17) 0.60911(11) 0.1543(2) 0.0499(5) Uani 1 d . . .
N2 N -0.0594(2) 0.44234(13) 0.3345(2) 0.0536(6) Uani 1 d . . .
C1 C -0.0205(2) 0.66701(14) 0.2323(3) 0.0547(7) Uani 1 d . . .
H1A H -0.0190 0.7153 0.1848 0.066 Uiso 1 calc . . R
H1B H 0.0236 0.6700 0.3416 0.066 Uiso 1 calc . . R
C2 C -0.1364(2) 0.64648(14) 0.2159(3) 0.0533(7) Uani 1 d . . .
H2 H -0.1553 0.6769 0.2922 0.064 Uiso 1 calc . . R
C3 C -0.1449(2) 0.56500(14) 0.2603(3) 0.0468(6) Uani 1 d . . .
C4 C -0.0631(2) 0.51911(13) 0.2720(3) 0.0456(6) Uani 1 d . . .
C5 C 0.0369(2) 0.53706(14) 0.2346(3) 0.0510(6) Uani 1 d . . .
H5A H 0.0989 0.5393 0.3299 0.061 Uiso 1 calc . . R
H5B H 0.0499 0.4983 0.1688 0.061 Uiso 1 calc . . R
C6 C -0.2172(2) 0.66629(16) 0.0574(3) 0.0607(7) Uani 1 d . . .
C7 C -0.2778(3) 0.7280(2) 0.0436(5) 0.1110(14) Uani 1 d . . .
H7A H -0.3248 0.7425 -0.0536 0.133 Uiso 1 calc . . R
H7B H -0.2727 0.7562 0.1314 0.133 Uiso 1 calc . . R
C8 C -0.2236(3) 0.6212(2) -0.0780(4) 0.1057(14) Uani 1 d . . .
H8A H -0.1602 0.6294 -0.1055 0.159 Uiso 1 calc . . GR
H8B H -0.2867 0.6352 -0.1638 0.159 Uiso 1 calc . . GR
H8C H -0.2283 0.5694 -0.0542 0.159 Uiso 1 calc . . GR
C9 C -0.2489(2) 0.54694(15) 0.2846(3) 0.0527(7) Uani 1 d . . .
C10 C -0.2740(3) 0.57947(17) 0.4059(3) 0.0661(8) Uani 1 d . . .
H10 H -0.2235 0.6101 0.4765 0.079 Uiso 1 calc . . R
C11 C -0.3727(3) 0.5670(2) 0.4235(4) 0.0820(10) Uani 1 d . . .
H11 H -0.3882 0.5894 0.5055 0.098 Uiso 1 calc . . R
C12 C -0.4475(3) 0.5224(2) 0.3219(5) 0.0861(10) Uani 1 d . . .
H12 H -0.5141 0.5145 0.3340 0.103 Uiso 1 calc . . R
C13 C -0.4244(3) 0.4889(2) 0.2002(4) 0.0804(10) Uani 1 d . . .
H13 H -0.4751 0.4579 0.1311 0.096 Uiso 1 calc . . R
C14 C -0.3253(2) 0.50166(17) 0.1814(3) 0.0683(8) Uani 1 d . . .
H14 H -0.3103 0.4795 0.0988 0.082 Uiso 1 calc . . R
C15 C 0.2204(2) 0.67657(14) 0.2421(3) 0.0502(6) Uani 1 d . . .
C16 C 0.2284(2) 0.75321(16) 0.2567(4) 0.0609(7) Uani 1 d . . .
H16 H 0.1802 0.7836 0.1825 0.073 Uiso 1 calc . . R
C17 C 0.3081(3) 0.78473(19) 0.3815(4) 0.0755(9) Uani 1 d . . .
H17 H 0.3138 0.8365 0.3892 0.091 Uiso 1 calc . . R
C18 C 0.3791(3) 0.7414(2) 0.4948(4) 0.0729(9) Uani 1 d . . .
C19 C 0.3694(3) 0.6650(2) 0.4797(4) 0.0781(10) Uani 1 d . . .
H19 H 0.4167 0.6349 0.5556 0.094 Uiso 1 calc . . R
C20 C 0.2916(2) 0.63205(17) 0.3555(4) 0.0658(8) Uani 1 d . . .
H20 H 0.2868 0.5803 0.3475 0.079 Uiso 1 calc . . R
C21 C 0.4654(3) 0.7779(3) 0.6309(4) 0.1155(16) Uani 1 d . . .
H21A H 0.5251 0.7926 0.5993 0.173 Uiso 1 calc . . GR
H21B H 0.4900 0.7431 0.7156 0.173 Uiso 1 calc . . GR
H21C H 0.4358 0.8212 0.6638 0.173 Uiso 1 calc . . GR


_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 O3 1.427(2) . ?
S1 O4 1.433(2) . ?
S1 N1 1.641(2) . ?
S1 C15 1.758(3) . ?
O1 N2 1.220(3) . ?
O2 N2 1.226(3) . ?
N1 C1 1.474(3) . ?
N1 C5 1.463(3) . ?
N2 C4 1.482(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.526(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.527(3) . ?
C2 C6 1.518(4) . ?
C3 C4 1.329(3) . ?
C3 C9 1.493(4) . ?
C4 C5 1.502(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.342(4) . ?
C6 C8 1.454(4) . ?
C7 H7A 0.9300 . ?
C7 H7B 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.387(4) . ?
C9 C14 1.382(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.359(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(4) . ?
C15 C20 1.387(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(5) . ?
C18 C19 1.375(5) . ?
C18 C21 1.517(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(4) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O3 S1 O4 120.17(13) . . ?
O3 S1 N1 106.58(12) . . ?
O3 S1 C15 107.63(13) . . ?
O4 S1 N1 106.03(11) . . ?
O4 S1 C15 108.86(13) . . ?
N1 S1 C15 106.84(11) . . ?
C1 N1 S1 115.79(17) . . ?
C5 N1 S1 118.12(17) . . ?
C5 N1 C1 112.49(19) . . ?
O1 N2 O2 123.2(2) . . ?
O1 N2 C4 120.1(2) . . ?
O2 N2 C4 116.7(2) . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
N1 C1 C2 108.6(2) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
C1 C2 H2 106.4 . . ?
C1 C2 C3 111.4(2) . . ?
C3 C2 H2 106.4 . . ?
C6 C2 C1 113.0(2) . . ?
C6 C2 H2 106.4 . . ?
C6 C2 C3 112.6(2) . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 C9 127.7(2) . . ?
C9 C3 C2 113.5(2) . . ?
N2 C4 C5 111.7(2) . . ?
C3 C4 N2 121.6(2) . . ?
C3 C4 C5 126.7(2) . . ?
N1 C5 C4 109.2(2) . . ?
N1 C5 H5A 109.8 . . ?
N1 C5 H5B 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C7 C6 C2 118.8(3) . . ?
C7 C6 C8 121.0(3) . . ?
C8 C6 C2 120.0(3) . . ?
C6 C7 H7A 120.0 . . ?
C6 C7 H7B 120.0 . . ?
H7A C7 H7B 120.0 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C3 120.4(3) . . ?
C14 C9 C3 121.1(2) . . ?
C14 C9 C10 118.3(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.5(3) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 S1 119.6(2) . . ?
C16 C15 C20 119.3(3) . . ?
C20 C15 S1 121.0(2) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 118.0(3) . . ?
C17 C18 C21 120.1(4) . . ?
C19 C18 C21 121.9(4) . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
C15 C20 H20 120.2 . . ?
C19 C20 C15 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
S1 N1 C1 C2 152.08(18) . . . . ?
S1 N1 C5 C4 -173.89(16) . . . . ?
S1 C15 C16 C17 178.3(2) . . . . ?
S1 C15 C20 C19 -177.5(2) . . . . ?
O1 N2 C4 C3 -3.2(3) . . . . ?
O1 N2 C4 C5 173.8(2) . . . . ?
O2 N2 C4 C3 179.4(2) . . . . ?
O2 N2 C4 C5 -3.6(3) . . . . ?
O3 S1 N1 C1 -59.0(2) . . . . ?
O3 S1 N1 C5 163.29(18) . . . . ?
O3 S1 C15 C16 12.9(3) . . . . ?
O3 S1 C15 C20 -170.1(2) . . . . ?
O4 S1 N1 C1 171.89(18) . . . . ?
O4 S1 N1 C5 34.2(2) . . . . ?
O4 S1 C15 C16 144.6(2) . . . . ?
O4 S1 C15 C20 -38.4(3) . . . . ?
N1 S1 C15 C16 -101.3(2) . . . . ?
N1 S1 C15 C20 75.7(2) . . . . ?
N1 C1 C2 C3 48.6(3) . . . . ?
N1 C1 C2 C6 -79.4(3) . . . . ?
N2 C4 C5 N1 172.43(18) . . . . ?
C1 N1 C5 C4 47.1(3) . . . . ?
C1 C2 C3 C4 -14.7(3) . . . . ?
C1 C2 C3 C9 165.7(2) . . . . ?
C1 C2 C6 C7 -101.8(3) . . . . ?
C1 C2 C6 C8 74.6(4) . . . . ?
C2 C3 C4 N2 171.8(2) . . . . ?
C2 C3 C4 C5 -4.8(4) . . . . ?
C2 C3 C9 C10 -65.2(3) . . . . ?
C2 C3 C9 C14 110.5(3) . . . . ?
C3 C2 C6 C7 130.9(3) . . . . ?
C3 C2 C6 C8 -52.7(4) . . . . ?
C3 C4 C5 N1 -10.7(3) . . . . ?
C3 C9 C10 C11 175.7(3) . . . . ?
C3 C9 C14 C13 -176.1(3) . . . . ?
C4 C3 C9 C10 115.3(3) . . . . ?
C4 C3 C9 C14 -69.1(4) . . . . ?
C5 N1 C1 C2 -67.9(3) . . . . ?
C6 C2 C3 C4 113.4(3) . . . . ?
C6 C2 C3 C9 -66.2(3) . . . . ?
C9 C3 C4 N2 -8.7(4) . . . . ?
C9 C3 C4 C5 174.7(2) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C10 C9 C14 C13 -0.4(4) . . . . ?
C10 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 C14 -0.7(5) . . . . ?
C12 C13 C14 C9 0.8(5) . . . . ?
C14 C9 C10 C11 0.0(4) . . . . ?
C15 S1 N1 C1 55.9(2) . . . . ?
C15 S1 N1 C5 -81.9(2) . . . . ?
C15 C16 C17 C18 -1.3(4) . . . . ?
C16 C15 C20 C19 -0.5(4) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C16 C17 C18 C21 -179.7(3) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 C19 C20 C15 -0.3(5) . . . . ?
C20 C15 C16 C17 1.3(4) . . . . ?
C21 C18 C19 C20 -179.4(3) . . . . ?

