# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_mjr17054_0m
_database_code_depnum_ccdc_archive 'CCDC 1577370'
_audit_update_record             
;
2017-09-30 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H13 N S'
_chemical_formula_weight         251.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   9.8465(6)
_cell_length_b                   10.1124(6)
_cell_length_c                   26.1644(16)
_cell_angle_alpha                90
_cell_angle_beta                 90.975(4)
_cell_angle_gamma                90
_cell_volume                     2604.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      5.880
_cell_measurement_theta_max      110.384

_exptl_crystal_description       prismatic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.329
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4996
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\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            28392
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         4.151
_diffrn_reflns_theta_max         54.985
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4577
_reflns_number_gt                3189
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Data were apparently pre-merged, so _diffrn_reflns_number 
 etc. will have to be added later. 
  
 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)+(0.0821P)²+6.9266P] 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       0.0056(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4577
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0840
_refine_ls_wR_factor_ref         0.2422
_refine_ls_wR_factor_gt          0.2270
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 -0.30068(15) 0.39834(13) 0.57048(5) 0.0608(5) Uani 1 1 d . . . . .
S2 S 0.80448(15) 0.59238(13) 0.42527(4) 0.0606(5) Uani 1 1 d . . . . .
N1 N -0.1317(4) 0.5961(4) 0.55169(13) 0.0472(9) Uani 1 1 d . . . . .
H1 H -0.1537 0.5827 0.5202 0.057 Uiso 1 1 calc R U . . .
N2 N 0.6280(4) 0.4009(4) 0.44374(13) 0.0460(9) Uani 1 1 d . . . . .
H2A H 0.6466 0.4171 0.4754 0.055 Uiso 1 1 calc R U . . .
C1 C -0.1892(4) 0.5182(4) 0.58692(16) 0.0430(10) Uani 1 1 d . . . . .
C2 C -0.1523(4) 0.5463(4) 0.63898(15) 0.0425(10) Uani 1 1 d . . . . .
H2 H -0.1879 0.4935 0.6646 0.051 Uiso 1 1 calc R U . . .
C3 C -0.0675(4) 0.6467(4) 0.65258(14) 0.0367(9) Uani 1 1 d . . . . .
C4 C -0.0050(4) 0.7247(4) 0.61334(15) 0.0390(10) Uani 1 1 d . . . . .
C5 C -0.0408(4) 0.6951(5) 0.56224(15) 0.0439(10) Uani 1 1 d . . . . .
C6 C 0.0177(6) 0.7657(6) 0.52212(18) 0.0623(15) Uani 1 1 d . . . . .
H6 H -0.0053 0.7460 0.4884 0.075 Uiso 1 1 calc R U . . .
C7 C 0.1086(6) 0.8637(6) 0.53314(18) 0.0638(15) Uani 1 1 d . . . . .
H7 H 0.1463 0.9106 0.5063 0.077 Uiso 1 1 calc R U . . .
C8 C 0.1476(4) 0.8968(5) 0.58355(17) 0.0460(11) Uani 1 1 d . . . . .
C9 C 0.0896(4) 0.8261(4) 0.62223(16) 0.0426(10) Uani 1 1 d . . . . .
H9 H 0.1140 0.8462 0.6558 0.051 Uiso 1 1 calc R U . . .
C10 C 0.2482(5) 1.0049(5) 0.59425(19) 0.0596(13) Uani 1 1 d . . . . .
H10A H 0.2613 1.0142 0.6305 0.089 Uiso 1 1 calc R U . . .
H10B H 0.2144 1.0866 0.5803 0.089 Uiso 1 1 calc R U . . .
H10C H 0.3331 0.9834 0.5788 0.089 Uiso 1 1 calc R U . . .
C11 C -0.0396(4) 0.6727(4) 0.70797(15) 0.0378(9) Uani 1 1 d . . . . .
C12 C -0.0568(5) 0.7972(5) 0.72912(17) 0.0484(11) Uani 1 1 d . . . . .
H12 H -0.0827 0.8680 0.7085 0.058 Uiso 1 1 calc R U . . .
C13 C -0.0352(5) 0.8160(6) 0.78140(18) 0.0572(13) Uani 1 1 d . . . . .
H13 H -0.0473 0.8996 0.7954 0.069 Uiso 1 1 calc R U . . .
C14 C 0.0035(5) 0.7135(6) 0.81239(18) 0.0620(15) Uani 1 1 d . . . . .
H14 H 0.0183 0.7273 0.8472 0.074 Uiso 1 1 calc R U . . .
C15 C 0.0203(5) 0.5906(6) 0.79183(18) 0.0586(14) Uani 1 1 d . . . . .
H15 H 0.0466 0.5208 0.8129 0.070 Uiso 1 1 calc R U . . .
C16 C -0.0011(5) 0.5683(5) 0.74004(17) 0.0508(12) Uani 1 1 d . . . . .
H16 H 0.0101 0.4839 0.7267 0.061 Uiso 1 1 calc R U . . .
C17 C 0.6926(4) 0.4724(5) 0.40826(15) 0.0434(10) Uani 1 1 d . . . . .
C18 C 0.6618(5) 0.4396(5) 0.35635(15) 0.0445(10) Uani 1 1 d . . . . .
H18 H 0.7071 0.4847 0.3308 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5697(4) 0.3460(4) 0.34237(14) 0.0363(9) Uani 1 1 d . . . . .
C20 C 0.5010(4) 0.2734(4) 0.38193(15) 0.0379(9) Uani 1 1 d . . . . .
C21 C 0.5347(5) 0.3040(5) 0.43299(16) 0.0442(10) Uani 1 1 d . . . . .
C22 C 0.4733(6) 0.2359(6) 0.47279(17) 0.0625(15) Uani 1 1 d . . . . .
H22 H 0.4947 0.2571 0.5066 0.075 Uiso 1 1 calc R U . . .
C23 C 0.3821(6) 0.1386(6) 0.46207(18) 0.0667(16) Uani 1 1 d . . . . .
H23 H 0.3422 0.0938 0.4890 0.080 Uiso 1 1 calc R U . . .
C24 C 0.3457(5) 0.1030(5) 0.41154(17) 0.0486(11) Uani 1 1 d . . . . .
C25 C 0.4063(4) 0.1720(4) 0.37279(16) 0.0416(10) Uani 1 1 d . . . . .
H25 H 0.3836 0.1506 0.3392 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2469(6) -0.0058(5) 0.40076(19) 0.0604(14) Uani 1 1 d . . . . .
H26A H 0.2263 -0.0086 0.3648 0.091 Uiso 1 1 calc R U . . .
H26B H 0.1650 0.0098 0.4192 0.091 Uiso 1 1 calc R U . . .
H26C H 0.2858 -0.0887 0.4113 0.091 Uiso 1 1 calc R U . . .
C27 C 0.5421(4) 0.3188(4) 0.28716(14) 0.0371(9) Uani 1 1 d . . . . .
C28 C 0.4108(5) 0.3236(5) 0.26644(16) 0.0453(11) Uani 1 1 d . . . . .
H28 H 0.3376 0.3398 0.2875 0.054 Uiso 1 1 calc R U . . .
C29 C 0.3892(5) 0.3042(5) 0.21446(17) 0.0542(13) Uani 1 1 d . . . . .
H29 H 0.3013 0.3091 0.2010 0.065 Uiso 1 1 calc R U . . .
C30 C 0.4957(5) 0.2777(5) 0.18245(16) 0.0521(12) Uani 1 1 d . . . . .
H30 H 0.4802 0.2638 0.1477 0.063 Uiso 1 1 calc R U . . .
C31 C 0.6252(5) 0.2724(5) 0.20295(16) 0.0521(12) Uani 1 1 d . . . . .
H31 H 0.6979 0.2549 0.1817 0.063 Uiso 1 1 calc R U . . .
C32 C 0.6489(4) 0.2927(5) 0.25437(15) 0.0444(11) Uani 1 1 d . . . . .
H32 H 0.7373 0.2889 0.2674 0.053 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 C1 1.686(5) . ?
S2 C17 1.693(4) . ?
N1 C1 1.345(6) . ?
N1 C5 1.368(6) . ?
N1 H1 0.8600 . ?
N2 C17 1.345(5) . ?
N2 C21 1.368(6) . ?
N2 H2A 0.8600 . ?
C1 C2 1.432(6) . ?
C2 C3 1.358(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.441(6) . ?
C3 C11 1.494(5) . ?
C4 C9 1.401(6) . ?
C4 C5 1.409(6) . ?
C5 C6 1.401(6) . ?
C6 C7 1.363(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.408(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(6) . ?
C8 C10 1.498(7) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.386(6) . ?
C11 C16 1.397(6) . ?
C12 C13 1.394(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.366(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.426(6) . ?
C18 C19 1.357(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.446(6) . ?
C19 C27 1.491(5) . ?
C20 C21 1.406(6) . ?
C20 C25 1.405(6) . ?
C21 C22 1.395(6) . ?
C22 C23 1.359(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.410(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(6) . ?
C24 C26 1.493(7) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C32 1.393(6) . ?
C27 C28 1.394(6) . ?
C28 C29 1.387(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?

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
C1 N1 C5 124.9(4) . . ?
C1 N1 H1 117.5 . . ?
C5 N1 H1 117.5 . . ?
C17 N2 C21 124.5(4) . . ?
C17 N2 H2A 117.7 . . ?
C21 N2 H2A 117.7 . . ?
N1 C1 C2 115.6(4) . . ?
N1 C1 S1 121.8(3) . . ?
C2 C1 S1 122.6(3) . . ?
C3 C2 C1 122.9(4) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 C11 119.2(4) . . ?
C4 C3 C11 121.4(4) . . ?
C9 C4 C5 117.9(4) . . ?
C9 C4 C3 124.9(4) . . ?
C5 C4 C3 117.2(4) . . ?
N1 C5 C6 119.8(4) . . ?
N1 C5 C4 119.9(4) . . ?
C6 C5 C4 120.2(4) . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 122.6(4) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 117.2(4) . . ?
C9 C8 C10 121.7(4) . . ?
C7 C8 C10 121.2(4) . . ?
C8 C9 C4 122.9(4) . . ?
C8 C9 H9 118.6 . . ?
C4 C9 H9 118.6 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 118.7(4) . . ?
C12 C11 C3 121.7(4) . . ?
C16 C11 C3 119.6(4) . . ?
C11 C12 C13 119.9(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 121.0(5) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.1(5) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 119.9(5) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
N2 C17 C18 115.9(4) . . ?
N2 C17 S2 121.1(3) . . ?
C18 C17 S2 122.9(3) . . ?
C19 C18 C17 123.3(4) . . ?
C19 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C18 C19 C20 118.7(4) . . ?
C18 C19 C27 120.0(4) . . ?
C20 C19 C27 121.4(4) . . ?
C21 C20 C25 117.9(4) . . ?
C21 C20 C19 117.6(4) . . ?
C25 C20 C19 124.5(4) . . ?
N2 C21 C22 119.9(4) . . ?
N2 C21 C20 120.0(4) . . ?
C22 C21 C20 120.2(4) . . ?
C23 C22 C21 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 122.3(4) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 117.1(4) . . ?
C25 C24 C26 121.6(4) . . ?
C23 C24 C26 121.3(4) . . ?
C24 C25 C20 122.7(4) . . ?
C24 C25 H25 118.6 . . ?
C20 C25 H25 118.6 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 118.1(4) . . ?
C32 C27 C19 120.3(4) . . ?
C28 C27 C19 121.5(4) . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 118.7(4) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C27 120.9(4) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?

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
C5 N1 C1 C2 1.6(7) . . . . ?
C5 N1 C1 S1 179.9(4) . . . . ?
N1 C1 C2 C3 1.6(7) . . . . ?
S1 C1 C2 C3 -176.8(4) . . . . ?
C1 C2 C3 C4 -3.6(7) . . . . ?
C1 C2 C3 C11 177.2(4) . . . . ?
C2 C3 C4 C9 -176.5(4) . . . . ?
C11 C3 C4 C9 2.7(7) . . . . ?
C2 C3 C4 C5 2.6(6) . . . . ?
C11 C3 C4 C5 -178.2(4) . . . . ?
C1 N1 C5 C6 176.9(5) . . . . ?
C1 N1 C5 C4 -2.4(7) . . . . ?
C9 C4 C5 N1 179.4(4) . . . . ?
C3 C4 C5 N1 0.2(6) . . . . ?
C9 C4 C5 C6 0.1(7) . . . . ?
C3 C4 C5 C6 -179.1(4) . . . . ?
N1 C5 C6 C7 -179.7(5) . . . . ?
C4 C5 C6 C7 -0.4(8) . . . . ?
C5 C6 C7 C8 0.5(9) . . . . ?
C6 C7 C8 C9 -0.2(8) . . . . ?
C6 C7 C8 C10 179.8(5) . . . . ?
C7 C8 C9 C4 -0.1(7) . . . . ?
C10 C8 C9 C4 179.8(4) . . . . ?
C5 C4 C9 C8 0.2(7) . . . . ?
C3 C4 C9 C8 179.3(4) . . . . ?
C2 C3 C11 C12 -127.1(5) . . . . ?
C4 C3 C11 C12 53.7(6) . . . . ?
C2 C3 C11 C16 49.9(6) . . . . ?
C4 C3 C11 C16 -129.3(4) . . . . ?
C16 C11 C12 C13 0.2(7) . . . . ?
C3 C11 C12 C13 177.3(4) . . . . ?
C11 C12 C13 C14 0.3(7) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C13 C14 C15 C16 0.1(8) . . . . ?
C14 C15 C16 C11 0.5(8) . . . . ?
C12 C11 C16 C15 -0.6(7) . . . . ?
C3 C11 C16 C15 -177.7(4) . . . . ?
C21 N2 C17 C18 -1.8(7) . . . . ?
C21 N2 C17 S2 178.9(4) . . . . ?
N2 C17 C18 C19 2.4(7) . . . . ?
S2 C17 C18 C19 -178.3(4) . . . . ?
C17 C18 C19 C20 -1.3(7) . . . . ?
C17 C18 C19 C27 179.2(4) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C27 C19 C20 C21 179.1(4) . . . . ?
C18 C19 C20 C25 -178.4(4) . . . . ?
C27 C19 C20 C25 1.1(6) . . . . ?
C17 N2 C21 C22 -179.8(5) . . . . ?
C17 N2 C21 C20 0.2(7) . . . . ?
C25 C20 C21 N2 179.1(4) . . . . ?
C19 C20 C21 N2 1.0(6) . . . . ?
C25 C20 C21 C22 -0.9(7) . . . . ?
C19 C20 C21 C22 -179.0(4) . . . . ?
N2 C21 C22 C23 -179.1(5) . . . . ?
C20 C21 C22 C23 0.9(8) . . . . ?
C21 C22 C23 C24 -0.2(9) . . . . ?
C22 C23 C24 C25 -0.4(9) . . . . ?
C22 C23 C24 C26 179.0(6) . . . . ?
C23 C24 C25 C20 0.3(7) . . . . ?
C26 C24 C25 C20 -179.0(4) . . . . ?
C21 C20 C25 C24 0.3(7) . . . . ?
C19 C20 C25 C24 178.3(4) . . . . ?
C18 C19 C27 C32 51.9(6) . . . . ?
C20 C19 C27 C32 -127.5(4) . . . . ?
C18 C19 C27 C28 -125.6(5) . . . . ?
C20 C19 C27 C28 54.9(6) . . . . ?
C32 C27 C28 C29 -0.8(7) . . . . ?
C19 C27 C28 C29 176.9(4) . . . . ?
C27 C28 C29 C30 1.1(7) . . . . ?
C28 C29 C30 C31 -0.8(8) . . . . ?
C29 C30 C31 C32 0.1(8) . . . . ?
C30 C31 C32 C27 0.2(8) . . . . ?
C28 C27 C32 C31 0.1(7) . . . . ?
C19 C27 C32 C31 -177.5(4) . . . . ?

_refine_diff_density_max         0.289
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-4

