# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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 1006193'
_audit_update_record             
;
2014-06-02 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H16 N2 O2 S'
_chemical_formula_sum            'C17 H16 N2 O2 S'
_chemical_formula_weight         312.38

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   9.751(5)
_cell_length_b                   18.905(5)
_cell_length_c                   16.646(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.408(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3066(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      25.00

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9471
_exptl_absorpt_correction_T_max  0.9574
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20532
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5414
_reflns_number_gt                4259
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_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)+(0.0454P)²+1.6092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5414
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.6041(3) -0.14345(15) 0.36101(16) 0.0388(7) Uani 1 1 d . . .
H1A H 1.7025 -0.1442 0.3669 0.058 Uiso 1 1 calc R . .
H1B H 1.5698 -0.1911 0.3601 0.058 Uiso 1 1 calc R . .
H1C H 1.5673 -0.1184 0.4054 0.058 Uiso 1 1 calc R . .
C2 C 1.4293(2) -0.10291(11) 0.26879(13) 0.0226(5) Uani 1 1 d . . .
C3 C 1.4064(2) -0.05896(11) 0.19395(13) 0.0226(5) Uani 1 1 d . . .
H3A H 1.4780 -0.0699 0.1572 0.027 Uiso 1 1 calc R . .
H3B H 1.4155 -0.0094 0.2084 0.027 Uiso 1 1 calc R . .
C4 C 1.2669(2) -0.06981(11) 0.14999(13) 0.0192(5) Uani 1 1 d . . .
C5 C 1.2551(2) -0.14127(11) 0.11012(13) 0.0199(5) Uani 1 1 d . . .
C6 C 1.2148(2) -0.20134(11) 0.15033(13) 0.0248(5) Uani 1 1 d . . .
H6 H 1.1870 -0.1976 0.2029 0.030 Uiso 1 1 calc R . .
C7 C 1.2154(3) -0.26673(12) 0.11349(14) 0.0288(5) Uani 1 1 d . . .
H7 H 1.1878 -0.3067 0.1410 0.035 Uiso 1 1 calc R . .
C8 C 1.2576(3) -0.27253(12) 0.03489(14) 0.0303(6) Uani 1 1 d . . .
H8 H 1.2607 -0.3167 0.0105 0.036 Uiso 1 1 calc R . .
C9 C 1.2948(2) -0.21316(11) -0.00693(14) 0.0257(5) Uani 1 1 d . . .
H9 H 1.3213 -0.2170 -0.0598 0.031 Uiso 1 1 calc R . .
C10 C 1.2922(2) -0.14751(11) 0.03049(13) 0.0192(5) Uani 1 1 d . . .
C11 C 1.2917(2) -0.02030(11) 0.01312(12) 0.0177(5) Uani 1 1 d . . .
C12 C 1.2010(2) 0.05460(11) 0.11520(12) 0.0170(5) Uani 1 1 d . . .
C13 C 1.0623(2) 0.07046(11) 0.11005(13) 0.0218(5) Uani 1 1 d . . .
H13 H 0.9991 0.0376 0.0896 0.026 Uiso 1 1 calc R . .
C14 C 1.0191(3) 0.13627(12) 0.13599(14) 0.0289(6) Uani 1 1 d . . .
H14 H 0.9263 0.1479 0.1320 0.035 Uiso 1 1 calc R . .
C15 C 1.1127(3) 0.18468(12) 0.16760(14) 0.0290(6) Uani 1 1 d . . .
H15 H 1.0829 0.2285 0.1854 0.035 Uiso 1 1 calc R . .
C16 C 1.2503(3) 0.16806(11) 0.17270(13) 0.0269(5) Uani 1 1 d . . .
H16 H 1.3131 0.2008 0.1940 0.032 Uiso 1 1 calc R . .
C17 C 1.2961(2) 0.10314(11) 0.14644(12) 0.0211(5) Uani 1 1 d . . .
H17 H 1.3891 0.0921 0.1496 0.025 Uiso 1 1 calc R . .
C18 C 1.4525(2) 0.04051(14) 0.39757(15) 0.0325(6) Uani 1 1 d . . .
H18A H 1.5278 0.0462 0.3628 0.049 Uiso 1 1 calc R . .
H18B H 1.4549 -0.0062 0.4202 0.049 Uiso 1 1 calc R . .
H18C H 1.4597 0.0748 0.4401 0.049 Uiso 1 1 calc R . .
C19 C 1.2106(2) 0.04406(10) 0.39316(13) 0.0185(5) Uani 1 1 d . . .
C20 C 1.0864(2) 0.06570(11) 0.34260(13) 0.0192(5) Uani 1 1 d . . .
H20A H 1.1007 0.0530 0.2871 0.023 Uiso 1 1 calc R . .
H20B H 1.0772 0.1167 0.3450 0.023 Uiso 1 1 calc R . .
C21 C 0.9529(2) 0.03204(11) 0.36836(13) 0.0170(5) Uani 1 1 d . . .
C22 C 0.9397(2) -0.04325(10) 0.34036(12) 0.0168(4) Uani 1 1 d . . .
C23 C 0.9943(2) -0.10005(11) 0.38309(13) 0.0203(5) Uani 1 1 d . . .
H23 H 1.0351 -0.0929 0.4339 0.024 Uiso 1 1 calc R . .
C24 C 0.9886(2) -0.16774(11) 0.35080(14) 0.0230(5) Uani 1 1 d . . .
H24 H 1.0244 -0.2058 0.3802 0.028 Uiso 1 1 calc R . .
C25 C 0.9296(2) -0.17825(11) 0.27479(14) 0.0241(5) Uani 1 1 d . . .
H25 H 0.9275 -0.2234 0.2526 0.029 Uiso 1 1 calc R . .
C26 C 0.8733(2) -0.12197(11) 0.23130(13) 0.0217(5) Uani 1 1 d . . .
H26 H 0.8338 -0.1291 0.1801 0.026 Uiso 1 1 calc R . .
C27 C 0.8769(2) -0.05483(11) 0.26517(12) 0.0171(4) Uani 1 1 d . . .
C28 C 0.7765(2) 0.06265(11) 0.26250(12) 0.0166(5) Uani 1 1 d . . .
C29 C 0.8118(2) 0.13958(10) 0.37920(12) 0.0167(5) Uani 1 1 d . . .
C30 C 0.7508(2) 0.13567(11) 0.45295(13) 0.0190(5) Uani 1 1 d . . .
H30 H 0.7209 0.0924 0.4722 0.023 Uiso 1 1 calc R . .
C31 C 0.7351(2) 0.19686(11) 0.49760(13) 0.0236(5) Uani 1 1 d . . .
H31 H 0.6932 0.1948 0.5467 0.028 Uiso 1 1 calc R . .
C32 C 0.7816(2) 0.26106(12) 0.46932(13) 0.0259(5) Uani 1 1 d . . .
H32 H 0.7699 0.3021 0.4991 0.031 Uiso 1 1 calc R . .
C33 C 0.8452(2) 0.26394(11) 0.39689(13) 0.0235(5) Uani 1 1 d . . .
H33 H 0.8782 0.3069 0.3785 0.028 Uiso 1 1 calc R . .
C34 C 0.8601(2) 0.20336(11) 0.35149(13) 0.0216(5) Uani 1 1 d . . .
H34 H 0.9026 0.2056 0.3026 0.026 Uiso 1 1 calc R . .
N1 N 1.32472(19) -0.08588(9) -0.01135(11) 0.0203(4) Uani 1 1 d . . .
N2 N 1.24638(17) -0.01382(9) 0.08839(10) 0.0169(4) Uani 1 1 d . . .
N3 N 0.81199(19) 0.00247(9) 0.22541(11) 0.0186(4) Uani 1 1 d . . .
N4 N 0.83478(17) 0.07458(9) 0.33644(10) 0.0170(4) Uani 1 1 d . . .
O1 O 1.34181(17) -0.12673(9) 0.30883(10) 0.0348(4) Uani 1 1 d . . .
O2 O 1.56324(17) -0.10844(9) 0.28696(10) 0.0366(4) Uani 1 1 d . . .
O3 O 1.21079(15) 0.02651(8) 0.46273(9) 0.0244(4) Uani 1 1 d . . .
O4 O 1.32470(15) 0.05056(8) 0.35195(9) 0.0234(4) Uani 1 1 d . . .
S1 S 1.30407(6) 0.04945(3) -0.04897(3) 0.02320(15) Uani 1 1 d . . .
S2 S 0.65960(6) 0.11800(3) 0.21751(3) 0.02072(14) Uani 1 1 d . . .
H1 H 1.351(3) -0.0910(14) -0.0620(17) 0.042(8) Uiso 1 1 d . . .
H3 H 0.771(2) -0.0061(12) 0.1796(15) 0.021(6) Uiso 1 1 d . . .
H4 H 1.195(2) -0.0662(10) 0.1907(13) 0.014(5) Uiso 1 1 d . . .
H21 H 0.952(2) 0.0345(10) 0.4260(13) 0.012(5) Uiso 1 1 d . . .


_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
C1 O2 1.440(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.193(3) . ?
C2 O2 1.332(3) . ?
C2 C3 1.507(3) . ?
C3 C4 1.531(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N2 1.481(3) . ?
C4 C5 1.507(3) . ?
C4 H4 0.99(2) . ?
C5 C6 1.383(3) . ?
C5 C10 1.394(3) . ?
C6 C7 1.380(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9300 . ?
C10 N1 1.401(3) . ?
C11 N1 1.348(3) . ?
C11 N2 1.352(3) . ?
C11 S1 1.683(2) . ?
C12 C13 1.385(3) . ?
C12 C17 1.390(3) . ?
C12 N2 1.444(3) . ?
C13 C14 1.388(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 O4 1.444(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O3 1.205(3) . ?
C19 O4 1.337(3) . ?
C19 C20 1.502(3) . ?
C20 C21 1.527(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N4 1.484(3) . ?
C21 C22 1.502(3) . ?
C21 H21 0.96(2) . ?
C22 C23 1.382(3) . ?
C22 C27 1.388(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(3) . ?
C26 H26 0.9300 . ?
C27 N3 1.406(3) . ?
C28 N3 1.347(3) . ?
C28 N4 1.353(3) . ?
C28 S2 1.698(2) . ?
C29 C34 1.381(3) . ?
C29 C30 1.388(3) . ?
C29 N4 1.442(3) . ?
C30 C31 1.387(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.380(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
N1 H1 0.90(3) . ?
N3 H3 0.86(2) . ?

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 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 O2 124.1(2) . . ?
O1 C2 C3 125.8(2) . . ?
O2 C2 C3 109.95(18) . . ?
C2 C3 C4 114.80(18) . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
N2 C4 C5 109.27(17) . . ?
N2 C4 C3 109.06(17) . . ?
C5 C4 C3 112.35(18) . . ?
N2 C4 H4 110.1(12) . . ?
C5 C4 H4 108.6(12) . . ?
C3 C4 H4 107.4(12) . . ?
C6 C5 C10 118.75(19) . . ?
C6 C5 C4 122.73(19) . . ?
C10 C5 C4 118.46(19) . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 119.7(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.4(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C5 120.8(2) . . ?
C9 C10 N1 120.77(19) . . ?
C5 C10 N1 118.41(19) . . ?
N1 C11 N2 117.07(18) . . ?
N1 C11 S1 120.71(16) . . ?
N2 C11 S1 122.21(15) . . ?
C13 C12 C17 121.0(2) . . ?
C13 C12 N2 119.07(19) . . ?
C17 C12 N2 119.94(19) . . ?
C12 C13 C14 118.9(2) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 119.0(2) . . ?
C16 C17 H17 120.5 . . ?
C12 C17 H17 120.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 O4 123.5(2) . . ?
O3 C19 C20 125.58(19) . . ?
O4 C19 C20 110.86(18) . . ?
C19 C20 C21 113.98(17) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N4 C21 C22 110.36(17) . . ?
N4 C21 C20 109.37(17) . . ?
C22 C21 C20 111.74(17) . . ?
N4 C21 H21 107.2(12) . . ?
C22 C21 H21 110.6(12) . . ?
C20 C21 H21 107.4(12) . . ?
C23 C22 C27 119.19(19) . . ?
C23 C22 C21 123.42(19) . . ?
C27 C22 C21 117.26(18) . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 119.1(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C22 C27 C26 120.84(19) . . ?
C22 C27 N3 118.43(18) . . ?
C26 C27 N3 120.68(19) . . ?
N3 C28 N4 116.87(18) . . ?
N3 C28 S2 119.93(16) . . ?
N4 C28 S2 123.17(15) . . ?
C34 C29 C30 120.44(19) . . ?
C34 C29 N4 121.11(18) . . ?
C30 C29 N4 118.19(18) . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.8(2) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 120.4(2) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 119.69(19) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C11 N1 C10 123.56(18) . . ?
C11 N1 H1 117.7(17) . . ?
C10 N1 H1 117.2(17) . . ?
C11 N2 C12 118.95(16) . . ?
C11 N2 C4 122.48(17) . . ?
C12 N2 C4 117.42(16) . . ?
C28 N3 C27 123.66(19) . . ?
C28 N3 H3 116.7(15) . . ?
C27 N3 H3 116.9(15) . . ?
C28 N4 C29 121.53(17) . . ?
C28 N4 C21 121.68(17) . . ?
C29 N4 C21 114.80(16) . . ?
C2 O2 C1 117.62(18) . . ?
C19 O4 C18 115.86(18) . . ?

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 C2 C3 C4 -24.2(3) . . . . ?
O2 C2 C3 C4 159.19(19) . . . . ?
C2 C3 C4 N2 168.46(17) . . . . ?
C2 C3 C4 C5 -70.2(2) . . . . ?
N2 C4 C5 C6 -153.4(2) . . . . ?
C3 C4 C5 C6 85.4(3) . . . . ?
N2 C4 C5 C10 29.5(3) . . . . ?
C3 C4 C5 C10 -91.7(2) . . . . ?
C10 C5 C6 C7 2.1(3) . . . . ?
C4 C5 C6 C7 -175.0(2) . . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C6 C7 C8 C9 -1.9(4) . . . . ?
C7 C8 C9 C10 1.2(4) . . . . ?
C8 C9 C10 C5 1.2(3) . . . . ?
C8 C9 C10 N1 -177.7(2) . . . . ?
C6 C5 C10 C9 -2.9(3) . . . . ?
C4 C5 C10 C9 174.4(2) . . . . ?
C6 C5 C10 N1 176.12(19) . . . . ?
C4 C5 C10 N1 -6.7(3) . . . . ?
C17 C12 C13 C14 0.6(3) . . . . ?
N2 C12 C13 C14 179.92(18) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C12 -0.4(3) . . . . ?
C13 C12 C17 C16 0.1(3) . . . . ?
N2 C12 C17 C16 -179.21(18) . . . . ?
O3 C19 C20 C21 -28.3(3) . . . . ?
O4 C19 C20 C21 155.27(17) . . . . ?
C19 C20 C21 N4 159.66(17) . . . . ?
C19 C20 C21 C22 -77.9(2) . . . . ?
N4 C21 C22 C23 -151.77(19) . . . . ?
C20 C21 C22 C23 86.3(2) . . . . ?
N4 C21 C22 C27 32.4(2) . . . . ?
C20 C21 C22 C27 -89.5(2) . . . . ?
C27 C22 C23 C24 1.2(3) . . . . ?
C21 C22 C23 C24 -174.55(19) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C24 C25 C26 -1.4(3) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C23 C22 C27 C26 -2.7(3) . . . . ?
C21 C22 C27 C26 173.28(19) . . . . ?
C23 C22 C27 N3 174.81(18) . . . . ?
C21 C22 C27 N3 -9.2(3) . . . . ?
C25 C26 C27 C22 2.2(3) . . . . ?
C25 C26 C27 N3 -175.26(19) . . . . ?
C34 C29 C30 C31 2.0(3) . . . . ?
N4 C29 C30 C31 176.11(18) . . . . ?
C29 C30 C31 C32 -0.9(3) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C31 C32 C33 C34 1.4(3) . . . . ?
C30 C29 C34 C33 -1.3(3) . . . . ?
N4 C29 C34 C33 -175.27(19) . . . . ?
C32 C33 C34 C29 -0.4(3) . . . . ?
N2 C11 N1 C10 11.7(3) . . . . ?
S1 C11 N1 C10 -167.15(16) . . . . ?
C9 C10 N1 C11 162.6(2) . . . . ?
C5 C10 N1 C11 -16.4(3) . . . . ?
N1 C11 N2 C12 -175.85(18) . . . . ?
S1 C11 N2 C12 2.9(3) . . . . ?
N1 C11 N2 C4 16.8(3) . . . . ?
S1 C11 N2 C4 -164.45(16) . . . . ?
C13 C12 N2 C11 96.3(2) . . . . ?
C17 C12 N2 C11 -84.4(2) . . . . ?
C13 C12 N2 C4 -95.7(2) . . . . ?
C17 C12 N2 C4 83.6(2) . . . . ?
C5 C4 N2 C11 -35.9(3) . . . . ?
C3 C4 N2 C11 87.2(2) . . . . ?
C5 C4 N2 C12 156.50(17) . . . . ?
C3 C4 N2 C12 -80.3(2) . . . . ?
N4 C28 N3 C27 15.9(3) . . . . ?
S2 C28 N3 C27 -162.07(16) . . . . ?
C22 C27 N3 C28 -17.4(3) . . . . ?
C26 C27 N3 C28 160.1(2) . . . . ?
N3 C28 N4 C29 175.54(17) . . . . ?
S2 C28 N4 C29 -6.5(3) . . . . ?
N3 C28 N4 C21 12.5(3) . . . . ?
S2 C28 N4 C21 -169.61(15) . . . . ?
C34 C29 N4 C28 -66.4(3) . . . . ?
C30 C29 N4 C28 119.5(2) . . . . ?
C34 C29 N4 C21 97.8(2) . . . . ?
C30 C29 N4 C21 -76.3(2) . . . . ?
C22 C21 N4 C28 -35.4(3) . . . . ?
C20 C21 N4 C28 87.9(2) . . . . ?
C22 C21 N4 C29 160.43(17) . . . . ?
C20 C21 N4 C29 -76.3(2) . . . . ?
O1 C2 O2 C1 -2.1(3) . . . . ?
C3 C2 O2 C1 174.6(2) . . . . ?
O3 C19 O4 C18 -4.7(3) . . . . ?
C20 C19 O4 C18 171.91(18) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.053
