# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_final
_database_code_depnum_ccdc_archive 'CCDC 998125'
_audit_update_record             
;
2014-04-17 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H26 N2 O4 S'
_chemical_formula_sum            'C25 H26 N2 O4 S'
_chemical_formula_weight         450.55

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           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.790(2)
_cell_length_b                   15.553(2)
_cell_length_c                   16.313(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2230.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13468
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.99
_reflns_number_total             4373
_reflns_number_gt                4096
_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)+(0.0391P)²+0.3690P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(7)
_refine_ls_number_reflns         4373
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
S1 S 0.55357(5) 0.50828(3) 0.47214(3) 0.05148(12) Uani 1 1 d . . .
O4 O 0.05175(18) 0.39008(11) 0.35964(13) 0.0837(5) Uani 1 1 d . . .
O3 O 0.19447(17) 0.27511(10) 0.37340(10) 0.0646(4) Uani 1 1 d . . .
O1 O 0.69292(17) 0.55532(9) 0.47810(10) 0.0658(4) Uani 1 1 d . . .
O2 O 0.48494(18) 0.47414(9) 0.54462(8) 0.0644(4) Uani 1 1 d . . .
N1 N 0.58274(16) 0.42739(10) 0.40959(10) 0.0485(4) Uani 1 1 d . . .
N2 N 0.2954(2) 0.54209(11) 0.29013(10) 0.0597(4) Uani 1 1 d . . .
C10 C 0.2912(2) 0.51284(13) 0.37708(11) 0.0513(4) Uani 1 1 d . . .
H10 H 0.194(3) 0.5266(13) 0.4057(13) 0.056(5) Uiso 1 1 d . . .
C1 C 0.4501(2) 0.37702(11) 0.39600(10) 0.0448(4) Uani 1 1 d . . .
C2 C 0.3146(2) 0.41573(12) 0.38240(11) 0.0473(4) Uani 1 1 d . . .
C3 C 0.1786(2) 0.36292(14) 0.37130(13) 0.0587(5) Uani 1 1 d . . .
C13 C 0.4125(2) 0.57029(12) 0.42121(11) 0.0484(4) Uani 1 1 d . . .
H13 H 0.368(2) 0.6063(11) 0.4656(13) 0.045(5) Uiso 1 1 d . . .
C5 C 0.4623(2) 0.28405(12) 0.40264(11) 0.0507(4) Uani 1 1 d . . .
C14 C 0.5418(2) 0.71549(12) 0.37924(12) 0.0548(4) Uani 1 1 d . . .
C23 C 0.7057(2) 0.42785(16) 0.34585(13) 0.0551(5) Uani 1 1 d . . .
H23A H 0.757(3) 0.4816(16) 0.3528(16) 0.074(7) Uiso 1 1 d . . .
H23B H 0.776(3) 0.3815(16) 0.3584(16) 0.070(7) Uiso 1 1 d . . .
C11 C 0.3528(2) 0.63047(13) 0.29019(13) 0.0573(5) Uani 1 1 d . . .
H11 H 0.396(2) 0.6388(13) 0.2332(14) 0.058(6) Uiso 1 1 d . . .
C16 C 0.7242(3) 0.82956(18) 0.35405(19) 0.0819(7) Uani 1 1 d . . .
H16 H 0.8089 0.8499 0.3259 0.098 Uiso 1 1 calc R . .
C8 C 0.4604(4) 0.10609(15) 0.42022(16) 0.0819(7) Uani 1 1 d . . .
H8 H 0.4604 0.0466 0.4262 0.098 Uiso 1 1 calc R . .
C25 C 0.7773(3) 0.43389(17) 0.19823(15) 0.0698(6) Uani 1 1 d . . .
H25A H 0.7384 0.4302 0.1434 0.105 Uiso 1 1 calc R . .
H25B H 0.8513 0.3894 0.2067 0.105 Uiso 1 1 calc R . .
H25C H 0.8241 0.4890 0.2063 0.105 Uiso 1 1 calc R . .
C6 C 0.5959(3) 0.23990(14) 0.42369(12) 0.0601(5) Uani 1 1 d . . .
H6 H 0.6857 0.2702 0.4323 0.072 Uiso 1 1 calc R . .
C12 C 0.4816(2) 0.62832(12) 0.35431(12) 0.0512(4) Uani 1 1 d . . .
H12 H 0.567(3) 0.6000(12) 0.3285(13) 0.053(5) Uiso 1 1 d . . .
C15 C 0.6684(3) 0.74786(16) 0.33809(15) 0.0691(6) Uani 1 1 d . . .
H15 H 0.7165 0.7139 0.2990 0.083 Uiso 1 1 calc R . .
C7 C 0.5943(3) 0.15158(15) 0.43158(14) 0.0739(7) Uani 1 1 d . . .
H7 H 0.6835 0.1224 0.4446 0.089 Uiso 1 1 calc R . .
C9 C 0.3284(3) 0.14745(15) 0.40041(16) 0.0737(7) Uani 1 1 d . . .
H9 H 0.2388 0.1166 0.3930 0.088 Uiso 1 1 calc R . .
C19 C 0.4748(3) 0.76758(14) 0.43830(14) 0.0664(6) Uani 1 1 d . . .
H19 H 0.3917 0.7473 0.4678 0.080 Uiso 1 1 calc R . .
C4 C 0.3299(3) 0.23619(13) 0.39154(12) 0.0571(5) Uani 1 1 d . . .
C24 C 0.6477(2) 0.42287(16) 0.25880(13) 0.0567(5) Uani 1 1 d . . .
H24A H 0.574(3) 0.4708(15) 0.2496(14) 0.067(6) Uiso 1 1 d . . .
H24B H 0.597(3) 0.3655(16) 0.2520(14) 0.072(7) Uiso 1 1 d . . .
C20 C 0.2145(3) 0.68794(17) 0.3059(2) 0.0792(7) Uani 1 1 d . . .
H20A H 0.198(3) 0.6932(18) 0.3682(19) 0.085(8) Uiso 1 1 d . . .
H20B H 0.232(4) 0.745(2) 0.287(2) 0.116(11) Uiso 1 1 d . . .
C18 C 0.5307(3) 0.84958(15) 0.45387(17) 0.0767(7) Uani 1 1 d . . .
H18 H 0.4839 0.8838 0.4933 0.092 Uiso 1 1 calc R . .
C17 C 0.6537(3) 0.88047(17) 0.41183(19) 0.0813(8) Uani 1 1 d . . .
H17 H 0.6897 0.9356 0.4222 0.098 Uiso 1 1 calc R . .
C22 C 0.1448(4) 0.54892(18) 0.2501(2) 0.0844(9) Uani 1 1 d . . .
H22A H 0.080(4) 0.5045(19) 0.268(2) 0.114(11) Uiso 1 1 d . . .
H22B H 0.176(4) 0.545(2) 0.182(2) 0.124(11) Uiso 1 1 d . . .
C21 C 0.0835(4) 0.6375(2) 0.2693(3) 0.1082(12) Uani 1 1 d . . .
H21A H 0.045(4) 0.663(2) 0.222(2) 0.115(11) Uiso 1 1 d . . .
H21B H -0.011(5) 0.632(3) 0.310(3) 0.175(19) 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
S1 O2 1.4295(15) . ?
S1 O1 1.4300(15) . ?
S1 N1 1.6400(16) . ?
S1 C13 1.7771(19) . ?
O4 C3 1.208(3) . ?
O3 C4 1.368(3) . ?
O3 C3 1.373(3) . ?
N1 C1 1.422(2) . ?
N1 C23 1.500(3) . ?
N2 C11 1.464(3) . ?
N2 C22 1.480(3) . ?
N2 C10 1.490(2) . ?
C10 C2 1.527(3) . ?
C10 C13 1.566(3) . ?
C10 H10 1.00(2) . ?
C1 C2 1.353(3) . ?
C1 C5 1.454(2) . ?
C2 C3 1.461(3) . ?
C13 C12 1.541(3) . ?
C13 H13 0.993(19) . ?
C5 C4 1.393(3) . ?
C5 C6 1.403(3) . ?
C14 C19 1.390(3) . ?
C14 C15 1.393(3) . ?
C14 C12 1.511(3) . ?
C23 C24 1.511(3) . ?
C23 H23A 0.96(3) . ?
C23 H23B 0.97(2) . ?
C11 C20 1.530(4) . ?
C11 C12 1.542(3) . ?
C11 H11 1.01(2) . ?
C16 C17 1.378(4) . ?
C16 C15 1.387(4) . ?
C16 H16 0.9300 . ?
C8 C9 1.366(4) . ?
C8 C7 1.386(4) . ?
C8 H8 0.9300 . ?
C25 C24 1.517(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C6 C7 1.380(3) . ?
C6 H6 0.9300 . ?
C12 H12 0.97(2) . ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
C9 C4 1.388(3) . ?
C9 H9 0.9300 . ?
C19 C18 1.390(3) . ?
C19 H19 0.9300 . ?
C24 H24A 1.00(2) . ?
C24 H24B 1.00(2) . ?
C20 C21 1.516(4) . ?
C20 H20A 1.03(3) . ?
C20 H20B 0.94(3) . ?
C18 C17 1.368(4) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C22 C21 1.512(5) . ?
C22 H22A 0.94(3) . ?
C22 H22B 1.15(4) . ?
C21 H21A 0.93(4) . ?
C21 H21B 1.07(5) . ?

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 O1 119.68(9) . . ?
O2 S1 N1 107.20(9) . . ?
O1 S1 N1 107.51(9) . . ?
O2 S1 C13 107.08(9) . . ?
O1 S1 C13 110.60(9) . . ?
N1 S1 C13 103.56(8) . . ?
C4 O3 C3 122.25(16) . . ?
C1 N1 C23 119.03(15) . . ?
C1 N1 S1 113.05(12) . . ?
C23 N1 S1 122.71(14) . . ?
C11 N2 C22 103.94(17) . . ?
C11 N2 C10 107.13(16) . . ?
C22 N2 C10 114.8(2) . . ?
N2 C10 C2 110.66(16) . . ?
N2 C10 C13 104.26(15) . . ?
C2 C10 C13 116.53(15) . . ?
N2 C10 H10 113.6(12) . . ?
C2 C10 H10 107.5(12) . . ?
C13 C10 H10 104.3(12) . . ?
C2 C1 N1 120.15(15) . . ?
C2 C1 C5 121.29(18) . . ?
N1 C1 C5 118.42(17) . . ?
C1 C2 C3 119.36(17) . . ?
C1 C2 C10 124.60(17) . . ?
C3 C2 C10 116.04(17) . . ?
O4 C3 O3 116.44(19) . . ?
O4 C3 C2 125.3(2) . . ?
O3 C3 C2 118.24(18) . . ?
C12 C13 C10 106.07(15) . . ?
C12 C13 S1 111.96(13) . . ?
C10 C13 S1 112.35(13) . . ?
C12 C13 H13 109.9(10) . . ?
C10 C13 H13 113.0(10) . . ?
S1 C13 H13 103.7(11) . . ?
C4 C5 C6 117.99(18) . . ?
C4 C5 C1 117.40(19) . . ?
C6 C5 C1 124.51(19) . . ?
C19 C14 C15 117.5(2) . . ?
C19 C14 C12 124.13(19) . . ?
C15 C14 C12 118.31(19) . . ?
N1 C23 C24 114.10(16) . . ?
N1 C23 H23A 105.3(15) . . ?
C24 C23 H23A 108.5(16) . . ?
N1 C23 H23B 107.9(15) . . ?
C24 C23 H23B 112.0(15) . . ?
H23A C23 H23B 108.8(18) . . ?
N2 C11 C20 105.98(19) . . ?
N2 C11 C12 103.46(15) . . ?
C20 C11 C12 118.85(19) . . ?
N2 C11 H11 104.4(12) . . ?
C20 C11 H11 112.0(12) . . ?
C12 C11 H11 110.6(12) . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C6 C5 120.1(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C14 C12 C13 118.22(16) . . ?
C14 C12 C11 114.86(16) . . ?
C13 C12 C11 101.76(16) . . ?
C14 C12 H12 104.6(12) . . ?
C13 C12 H12 110.3(12) . . ?
C11 C12 H12 106.7(12) . . ?
C16 C15 C14 121.6(2) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C8 C9 C4 119.0(2) . . ?
C8 C9 H9 120.5 . . ?
C4 C9 H9 120.5 . . ?
C18 C19 C14 120.8(2) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
O3 C4 C9 117.0(2) . . ?
O3 C4 C5 121.23(17) . . ?
C9 C4 C5 121.7(2) . . ?
C23 C24 C25 110.68(17) . . ?
C23 C24 H24A 108.8(13) . . ?
C25 C24 H24A 107.7(13) . . ?
C23 C24 H24B 107.5(14) . . ?
C25 C24 H24B 111.2(14) . . ?
H24A C24 H24B 111.0(18) . . ?
C21 C20 C11 103.6(2) . . ?
C21 C20 H20A 109.0(17) . . ?
C11 C20 H20A 108.7(16) . . ?
C21 C20 H20B 118(2) . . ?
C11 C20 H20B 111(2) . . ?
H20A C20 H20B 105(3) . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
N2 C22 C21 107.0(2) . . ?
N2 C22 H22A 111(2) . . ?
C21 C22 H22A 113(2) . . ?
N2 C22 H22B 102.2(18) . . ?
C21 C22 H22B 109.5(17) . . ?
H22A C22 H22B 114(3) . . ?
C22 C21 C20 106.4(2) . . ?
C22 C21 H21A 111(2) . . ?
C20 C21 H21A 112(2) . . ?
C22 C21 H21B 110(2) . . ?
C20 C21 H21B 113(3) . . ?
H21A C21 H21B 105(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.101
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.030
####################################################################### 
# 
# 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_final
_database_code_depnum_ccdc_archive 'CCDC 1429726'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H28 N2 O5 S'
_chemical_formula_sum            'C33 H28 N2 O5 S'
_chemical_formula_weight         564.64

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                   14.898(3)
_cell_length_b                   11.159(2)
_cell_length_c                   17.179(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.33(3)
_cell_angle_gamma                90.00
_cell_volume                     2711.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13062
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.00

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'Mar345 dtb'
_diffrn_measurement_method       'image-plate detector - phi oscillation'
_diffrn_detector_area_resol_mean 0.71
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            13062
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_sigmaI/netI    0.0981
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4711
_reflns_number_gt                2685
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'MAR345 dtb Program Manual(1.24-4, 2013)'
_computing_cell_refinement       'Automar software package (1.24-4, 2013)'
_computing_data_reduction        'Automar software package (1.24-4, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (Spek, 2000)'

_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)+(0.0832P)²+3.4680P] 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         4711
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.0972
_refine_ls_wR_factor_ref         0.2365
_refine_ls_wR_factor_gt          0.1983
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_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
S1 S 0.04210(10) -0.01368(12) 0.37452(8) 0.0543(4) Uani 1 1 d . . .
O1 O 0.1074(3) -0.0750(3) 0.3446(2) 0.0651(11) Uani 1 1 d . . .
O5 O 0.1989(2) 0.2557(3) 0.4445(2) 0.0594(10) Uani 1 1 d . . .
O3 O -0.2060(3) 0.2909(4) 0.3736(3) 0.0751(12) Uani 1 1 d . . .
O2 O -0.0172(3) -0.0817(3) 0.4077(2) 0.0637(10) Uani 1 1 d . . .
O4 O -0.0877(3) 0.3514(4) 0.4785(3) 0.0807(13) Uani 1 1 d . . .
N1 N -0.0278(3) 0.0648(4) 0.2986(2) 0.0514(11) Uani 1 1 d . . .
N2 N 0.1018(3) 0.2805(4) 0.3930(2) 0.0524(11) Uani 1 1 d . . .
C12 C 0.1018(3) 0.0916(4) 0.4509(3) 0.0451(12) Uani 1 1 d . . .
H12 H 0.107(3) 0.057(4) 0.502(3) 0.054 Uiso 1 1 d . . .
C27 C -0.0260(4) 0.0263(5) 0.1565(3) 0.0597(14) Uani 1 1 d . . .
C1 C -0.0888(4) 0.1425(5) 0.3243(3) 0.0510(13) Uani 1 1 d . . .
C24 C 0.1653(4) 0.6615(5) 0.2855(3) 0.0625(15) Uani 1 1 d . . .
H24 H 0.1639 0.7448 0.2856 0.075 Uiso 1 1 calc R . .
C22 C 0.1997(4) 0.4788(6) 0.2317(4) 0.0683(16) Uani 1 1 d . . .
H22 H 0.2234 0.4381 0.1951 0.082 Uiso 1 1 calc R . .
C14 C 0.3581(5) 0.0392(7) 0.5142(4) 0.092(2) Uani 1 1 d . . .
H14 H 0.3615 0.0257 0.4617 0.111 Uiso 1 1 calc R . .
C16 C 0.4297(5) 0.0255(7) 0.6563(4) 0.092(2) Uani 1 1 d . . .
H16 H 0.4799 0.0025 0.7016 0.110 Uiso 1 1 calc R . .
C28 C -0.0970(4) 0.0619(7) 0.0861(4) 0.0803(19) Uani 1 1 d . . .
H28 H -0.1262 0.1359 0.0845 0.096 Uiso 1 1 calc R . .
C21 C 0.1670(4) 0.4156(5) 0.2858(3) 0.0613(15) Uani 1 1 d . . .
H21 H 0.1674 0.3322 0.2853 0.074 Uiso 1 1 calc R . .
C20 C 0.1342(4) 0.4755(5) 0.3399(3) 0.0523(13) Uani 1 1 d . . .
C25 C 0.1349(4) 0.5981(5) 0.3395(3) 0.0579(14) Uani 1 1 d . . .
H25 H 0.1138 0.6391 0.3776 0.069 Uiso 1 1 calc R . .
C30 C -0.0838(5) -0.1211(8) 0.0183(4) 0.088(2) Uani 1 1 d . . .
C6 C -0.2282(4) 0.0791(5) 0.2072(4) 0.0668(16) Uani 1 1 d . . .
H6 H -0.1923 0.0237 0.1894 0.080 Uiso 1 1 calc R . .
C10 C 0.0494(4) 0.2131(5) 0.4387(3) 0.0501(13) Uani 1 1 d . . .
H10 H 0.063(3) 0.254(5) 0.489(3) 0.060 Uiso 1 1 d . . .
C5 C -0.1870(4) 0.1459(5) 0.2770(4) 0.0576(14) Uani 1 1 d . . .
C26 C 0.0054(4) 0.1061(5) 0.2302(3) 0.0585(14) Uani 1 1 d . . .
H26A H 0.0739 0.1098 0.2491 0.070 Uiso 1 1 calc R . .
H26B H -0.0182 0.1865 0.2145 0.070 Uiso 1 1 calc R . .
C19 C 0.0919(4) 0.4101(4) 0.3954(3) 0.0579(14) Uani 1 1 d . . .
H19A H 0.1218 0.4375 0.4511 0.069 Uiso 1 1 calc R . .
H19B H 0.0253 0.4299 0.3804 0.069 Uiso 1 1 calc R . .
C3 C -0.1131(4) 0.2870(5) 0.4201(4) 0.0630(15) Uani 1 1 d . . .
C18 C 0.2784(5) 0.1119(6) 0.6000(3) 0.0749(18) Uani 1 1 d . . .
H18 H 0.2261 0.1493 0.6078 0.090 Uiso 1 1 calc R . .
C4 C -0.2421(4) 0.2242(5) 0.3029(4) 0.0678(16) Uani 1 1 d . . .
C2 C -0.0528(3) 0.2102(5) 0.3914(3) 0.0487(12) Uani 1 1 d . . .
C17 C 0.3531(5) 0.0787(6) 0.6665(4) 0.0792(19) Uani 1 1 d . . .
H17 H 0.3507 0.0932 0.7192 0.095 Uiso 1 1 calc R . .
C7 C -0.3220(4) 0.0941(6) 0.1641(4) 0.0774(18) Uani 1 1 d . . .
H7 H -0.3491 0.0493 0.1169 0.093 Uiso 1 1 calc R . .
C11 C 0.1997(4) 0.1268(5) 0.4494(3) 0.0542(13) Uani 1 1 d . . .
H11 H 0.210(4) 0.086(5) 0.400(3) 0.065 Uiso 1 1 d . . .
C23 C 0.1976(4) 0.6016(5) 0.2313(4) 0.0657(15) Uani 1 1 d . . .
H23 H 0.2186 0.6439 0.1936 0.079 Uiso 1 1 calc R . .
C13 C 0.2803(4) 0.0905(5) 0.5229(3) 0.0546(13) Uani 1 1 d . . .
C29 C -0.1241(5) -0.0125(8) 0.0189(4) 0.089(2) Uani 1 1 d . . .
H29 H -0.1716 0.0126 -0.0278 0.106 Uiso 1 1 calc R . .
C32 C 0.0148(5) -0.0820(6) 0.1538(4) 0.084(2) Uani 1 1 d . . .
H32 H 0.0635 -0.1075 0.1995 0.101 Uiso 1 1 calc R . .
C8 C -0.3755(5) 0.1733(7) 0.1896(5) 0.086(2) Uani 1 1 d . . .
H8 H -0.4389 0.1835 0.1596 0.103 Uiso 1 1 calc R . .
C9 C -0.3364(4) 0.2392(6) 0.2600(5) 0.085(2) Uani 1 1 d . . .
H9 H -0.3731 0.2929 0.2783 0.102 Uiso 1 1 calc R . .
C33 C -0.1150(6) -0.2021(8) -0.0560(4) 0.122(3) Uani 1 1 d . . .
H33A H -0.1692 -0.2476 -0.0547 0.184 Uiso 1 1 calc R . .
H33B H -0.0644 -0.2557 -0.0555 0.184 Uiso 1 1 calc R . .
H33C H -0.1311 -0.1543 -0.1049 0.184 Uiso 1 1 calc R . .
C31 C -0.0126(6) -0.1535(7) 0.0876(4) 0.104(3) Uani 1 1 d . . .
H31 H 0.0175 -0.2268 0.0889 0.125 Uiso 1 1 calc R . .
C15 C 0.4329(5) 0.0061(9) 0.5811(5) 0.111(3) Uani 1 1 d . . .
H15 H 0.4858 -0.0299 0.5735 0.134 Uiso 1 1 calc R . .


_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 O1 1.412(4) . ?
S1 O2 1.414(4) . ?
S1 N1 1.643(4) . ?
S1 C12 1.777(5) . ?
O5 C11 1.441(6) . ?
O5 N2 1.466(5) . ?
O3 C3 1.364(7) . ?
O3 C4 1.382(7) . ?
O4 C3 1.195(7) . ?
N1 C1 1.424(6) . ?
N1 C26 1.484(6) . ?
N2 C19 1.456(6) . ?
N2 C10 1.475(6) . ?
C12 C11 1.517(7) . ?
C12 C10 1.547(7) . ?
C12 H12 0.93(5) . ?
C27 C32 1.360(8) . ?
C27 C28 1.390(8) . ?
C27 C26 1.497(7) . ?
C1 C2 1.342(7) . ?
C1 C5 1.433(7) . ?
C24 C23 1.352(8) . ?
C24 C25 1.354(7) . ?
C24 H24 0.9300 . ?
C22 C23 1.371(8) . ?
C22 C21 1.372(7) . ?
C22 H22 0.9300 . ?
C14 C13 1.343(8) . ?
C14 C15 1.376(9) . ?
C14 H14 0.9300 . ?
C16 C15 1.326(10) . ?
C16 C17 1.346(9) . ?
C16 H16 0.9300 . ?
C28 C29 1.376(9) . ?
C28 H28 0.9300 . ?
C21 C20 1.355(7) . ?
C21 H21 0.9300 . ?
C20 C25 1.367(7) . ?
C20 C19 1.489(7) . ?
C25 H25 0.9300 . ?
C30 C29 1.354(10) . ?
C30 C31 1.370(9) . ?
C30 C33 1.513(9) . ?
C6 C7 1.369(8) . ?
C6 C5 1.381(8) . ?
C6 H6 0.9300 . ?
C10 C2 1.484(7) . ?
C10 H10 0.95(5) . ?
C5 C4 1.365(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C3 C2 1.436(7) . ?
C18 C13 1.354(7) . ?
C18 C17 1.372(8) . ?
C18 H18 0.9300 . ?
C4 C9 1.375(8) . ?
C17 H17 0.9300 . ?
C7 C8 1.353(9) . ?
C7 H7 0.9300 . ?
C11 C13 1.500(7) . ?
C11 H11 1.02(5) . ?
C23 H23 0.9300 . ?
C29 H29 0.9300 . ?
C32 C31 1.344(9) . ?
C32 H32 0.9300 . ?
C8 C9 1.377(10) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C31 H31 0.9300 . ?
C15 H15 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
O1 S1 O2 118.4(2) . . ?
O1 S1 N1 107.9(2) . . ?
O2 S1 N1 106.6(2) . . ?
O1 S1 C12 110.3(2) . . ?
O2 S1 C12 106.8(2) . . ?
N1 S1 C12 106.2(2) . . ?
C11 O5 N2 102.2(3) . . ?
C3 O3 C4 122.7(5) . . ?
C1 N1 C26 117.4(4) . . ?
C1 N1 S1 112.7(3) . . ?
C26 N1 S1 120.6(3) . . ?
C19 N2 O5 105.0(4) . . ?
C19 N2 C10 114.6(4) . . ?
O5 N2 C10 99.8(3) . . ?
C11 C12 C10 102.6(4) . . ?
C11 C12 S1 114.8(4) . . ?
C10 C12 S1 111.5(4) . . ?
C11 C12 H12 109(3) . . ?
C10 C12 H12 112(3) . . ?
S1 C12 H12 107(3) . . ?
C32 C27 C28 116.7(6) . . ?
C32 C27 C26 122.2(5) . . ?
C28 C27 C26 121.0(5) . . ?
C2 C1 N1 119.2(5) . . ?
C2 C1 C5 122.2(5) . . ?
N1 C1 C5 118.6(5) . . ?
C23 C24 C25 118.9(6) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C23 C22 C21 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C13 C14 C15 121.4(7) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C15 C16 C17 119.4(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C29 C28 C27 120.0(7) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C20 C21 C22 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C20 C25 119.1(5) . . ?
C21 C20 C19 120.9(5) . . ?
C25 C20 C19 119.9(5) . . ?
C24 C25 C20 122.0(5) . . ?
C24 C25 H25 119.0 . . ?
C20 C25 H25 119.0 . . ?
C29 C30 C31 117.0(7) . . ?
C29 C30 C33 121.4(7) . . ?
C31 C30 C33 121.6(8) . . ?
C7 C6 C5 120.2(6) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N2 C10 C2 110.1(4) . . ?
N2 C10 C12 100.9(4) . . ?
C2 C10 C12 116.3(4) . . ?
N2 C10 H10 104(3) . . ?
C2 C10 H10 114(3) . . ?
C12 C10 H10 110(3) . . ?
C4 C5 C6 118.6(5) . . ?
C4 C5 C1 116.4(5) . . ?
C6 C5 C1 125.0(5) . . ?
N1 C26 C27 113.0(5) . . ?
N1 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
N1 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
N2 C19 C20 113.7(4) . . ?
N2 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N2 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
O4 C3 O3 117.9(6) . . ?
O4 C3 C2 125.5(6) . . ?
O3 C3 C2 116.6(5) . . ?
C13 C18 C17 120.4(6) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C5 C4 C9 121.4(6) . . ?
C5 C4 O3 121.6(5) . . ?
C9 C4 O3 117.0(6) . . ?
C1 C2 C3 120.5(5) . . ?
C1 C2 C10 123.2(5) . . ?
C3 C2 C10 116.3(5) . . ?
C16 C17 C18 120.6(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C8 C7 C6 120.6(7) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O5 C11 C13 107.9(4) . . ?
O5 C11 C12 105.7(4) . . ?
C13 C11 C12 115.9(4) . . ?
O5 C11 H11 113(3) . . ?
C13 C11 H11 107(3) . . ?
C12 C11 H11 107(3) . . ?
C24 C23 C22 120.1(6) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C14 C13 C18 118.0(6) . . ?
C14 C13 C11 120.8(5) . . ?
C18 C13 C11 121.2(5) . . ?
C30 C29 C28 122.2(7) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C31 C32 C27 122.4(7) . . ?
C31 C32 H32 118.8 . . ?
C27 C32 H32 118.8 . . ?
C7 C8 C9 120.2(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 118.9(7) . . ?
C4 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C31 C30 121.7(7) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C16 C15 C14 120.2(7) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?

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 S1 N1 C1 -172.4(4) . . . . ?
O2 S1 N1 C1 59.4(4) . . . . ?
C12 S1 N1 C1 -54.2(4) . . . . ?
O1 S1 N1 C26 -26.7(5) . . . . ?
O2 S1 N1 C26 -154.8(4) . . . . ?
C12 S1 N1 C26 91.6(4) . . . . ?
C11 O5 N2 C19 171.9(4) . . . . ?
C11 O5 N2 C10 52.9(4) . . . . ?
O1 S1 C12 C11 19.8(4) . . . . ?
O2 S1 C12 C11 149.7(4) . . . . ?
N1 S1 C12 C11 -96.8(4) . . . . ?
O1 S1 C12 C10 135.8(3) . . . . ?
O2 S1 C12 C10 -94.3(4) . . . . ?
N1 S1 C12 C10 19.2(4) . . . . ?
C26 N1 C1 C2 -100.2(6) . . . . ?
S1 N1 C1 C2 46.7(6) . . . . ?
C26 N1 C1 C5 79.5(6) . . . . ?
S1 N1 C1 C5 -133.6(4) . . . . ?
C32 C27 C28 C29 1.3(10) . . . . ?
C26 C27 C28 C29 179.4(6) . . . . ?
C23 C22 C21 C20 -1.2(9) . . . . ?
C22 C21 C20 C25 -0.3(8) . . . . ?
C22 C21 C20 C19 175.6(5) . . . . ?
C23 C24 C25 C20 -1.3(9) . . . . ?
C21 C20 C25 C24 1.6(9) . . . . ?
C19 C20 C25 C24 -174.4(5) . . . . ?
C19 N2 C10 C2 76.4(5) . . . . ?
O5 N2 C10 C2 -172.0(4) . . . . ?
C19 N2 C10 C12 -160.2(4) . . . . ?
O5 N2 C10 C12 -48.6(4) . . . . ?
C11 C12 C10 N2 27.0(5) . . . . ?
S1 C12 C10 N2 -96.3(4) . . . . ?
C11 C12 C10 C2 146.0(4) . . . . ?
S1 C12 C10 C2 22.7(5) . . . . ?
C7 C6 C5 C4 1.7(9) . . . . ?
C7 C6 C5 C1 -176.4(6) . . . . ?
C2 C1 C5 C4 1.4(8) . . . . ?
N1 C1 C5 C4 -178.3(5) . . . . ?
C2 C1 C5 C6 179.6(5) . . . . ?
N1 C1 C5 C6 -0.1(8) . . . . ?
C1 N1 C26 C27 -118.0(5) . . . . ?
S1 N1 C26 C27 97.8(5) . . . . ?
C32 C27 C26 N1 -75.6(7) . . . . ?
C28 C27 C26 N1 106.4(6) . . . . ?
O5 N2 C19 C20 79.4(5) . . . . ?
C10 N2 C19 C20 -172.1(4) . . . . ?
C21 C20 C19 N2 7.9(8) . . . . ?
C25 C20 C19 N2 -176.2(5) . . . . ?
C4 O3 C3 O4 177.2(5) . . . . ?
C4 O3 C3 C2 0.8(8) . . . . ?
C6 C5 C4 C9 -1.4(9) . . . . ?
C1 C5 C4 C9 176.9(6) . . . . ?
C6 C5 C4 O3 177.9(5) . . . . ?
C1 C5 C4 O3 -3.8(8) . . . . ?
C3 O3 C4 C5 2.7(9) . . . . ?
C3 O3 C4 C9 -177.9(5) . . . . ?
N1 C1 C2 C3 -178.3(5) . . . . ?
C5 C1 C2 C3 2.0(8) . . . . ?
N1 C1 C2 C10 3.1(8) . . . . ?
C5 C1 C2 C10 -176.6(5) . . . . ?
O4 C3 C2 C1 -179.2(6) . . . . ?
O3 C3 C2 C1 -3.1(8) . . . . ?
O4 C3 C2 C10 -0.5(9) . . . . ?
O3 C3 C2 C10 175.6(5) . . . . ?
N2 C10 C2 C1 73.5(6) . . . . ?
C12 C10 C2 C1 -40.3(7) . . . . ?
N2 C10 C2 C3 -105.1(5) . . . . ?
C12 C10 C2 C3 141.0(5) . . . . ?
C15 C16 C17 C18 0.6(12) . . . . ?
C13 C18 C17 C16 0.6(11) . . . . ?
C5 C6 C7 C8 -0.6(9) . . . . ?
N2 O5 C11 C13 -159.6(4) . . . . ?
N2 O5 C11 C12 -35.1(5) . . . . ?
C10 C12 C11 O5 4.6(5) . . . . ?
S1 C12 C11 O5 125.7(4) . . . . ?
C10 C12 C11 C13 124.1(5) . . . . ?
S1 C12 C11 C13 -114.8(5) . . . . ?
C25 C24 C23 C22 -0.2(9) . . . . ?
C21 C22 C23 C24 1.5(10) . . . . ?
C15 C14 C13 C18 1.7(12) . . . . ?
C15 C14 C13 C11 179.6(7) . . . . ?
C17 C18 C13 C14 -1.7(10) . . . . ?
C17 C18 C13 C11 -179.6(6) . . . . ?
O5 C11 C13 C14 -108.0(7) . . . . ?
C12 C11 C13 C14 133.8(6) . . . . ?
O5 C11 C13 C18 69.9(7) . . . . ?
C12 C11 C13 C18 -48.3(7) . . . . ?
C31 C30 C29 C28 -1.4(12) . . . . ?
C33 C30 C29 C28 179.5(7) . . . . ?
C27 C28 C29 C30 0.1(11) . . . . ?
C28 C27 C32 C31 -1.4(11) . . . . ?
C26 C27 C32 C31 -179.5(7) . . . . ?
C6 C7 C8 C9 -0.7(10) . . . . ?
C5 C4 C9 C8 0.1(10) . . . . ?
O3 C4 C9 C8 -179.3(6) . . . . ?
C7 C8 C9 C4 1.0(10) . . . . ?
C27 C32 C31 C30 0.1(13) . . . . ?
C29 C30 C31 C32 1.4(12) . . . . ?
C33 C30 C31 C32 -179.6(8) . . . . ?
C17 C16 C15 C14 -0.6(14) . . . . ?
C13 C14 C15 C16 -0.5(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_final
_database_code_depnum_ccdc_archive 'CCDC 1433802'
_audit_update_record             
;
2015-10-28 deposited with the CCDC.
2016-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H28 N2 O4 S'
_chemical_formula_sum            'C33 H28 N2 O4 S'
_chemical_formula_weight         548.64

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/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.148(3)
_cell_length_b                   16.285(3)
_cell_length_c                   17.991(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 133.170(18)
_cell_angle_gamma                90.00
_cell_volume                     2809.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14974
_cell_measurement_theta_min      1.99
_cell_measurement_theta_max      24.99

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'Mar345 dtb'
_diffrn_measurement_method       'image-plate detector - phi oscillation'
_diffrn_detector_area_resol_mean 0.71
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        .
_diffrn_reflns_number            14974
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4939
_reflns_number_gt                4173
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'MAR345 dtb Program Manual(1.24-4, 2013)'
_computing_cell_refinement       'Automar software package (1.24-4, 2013)'
_computing_data_reduction        'Automar software package (1.24-4, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (Spek, 2000)'

_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)+(0.0398P)²+1.1897P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4939
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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
S1 S 0.65718(5) 0.43549(3) 0.52042(4) 0.04418(14) Uani 1 1 d . . .
O1 O 0.61833(15) 0.42365(10) 0.57670(10) 0.0573(4) Uani 1 1 d . . .
O2 O 0.70039(14) 0.51523(8) 0.51815(11) 0.0534(4) Uani 1 1 d . . .
O3 O 0.88112(17) 0.37172(10) 0.38908(14) 0.0673(4) Uani 1 1 d . . .
O4 O 0.6591(2) 0.35347(13) 0.25054(14) 0.0788(5) Uani 1 1 d . . .
N1 N 0.78900(16) 0.37282(10) 0.57036(12) 0.0473(4) Uani 1 1 d . . .
N2 N 0.55125(16) 0.26290(9) 0.39045(13) 0.0452(4) Uani 1 1 d . . .
C21 C 0.1780(2) 0.43311(13) 0.22423(16) 0.0540(5) Uani 1 1 d . . .
H21 H 0.2037 0.4738 0.2707 0.065 Uiso 1 1 calc R . .
C7 C 1.2015(3) 0.42925(17) 0.6939(3) 0.0853(9) Uani 1 1 d . . .
H7 H 1.2745 0.4435 0.7619 0.102 Uiso 1 1 calc R . .
C18 C 0.39907(18) 0.35966(11) 0.36916(14) 0.0415(4) Uani 1 1 d . . .
H18 H 0.3854 0.3838 0.4117 0.050 Uiso 1 1 calc R . .
C20 C 0.26393(19) 0.36581(11) 0.25676(14) 0.0418(4) Uani 1 1 d . . .
C11 C 0.57935(19) 0.18528(12) 0.37514(15) 0.0465(5) Uani 1 1 d . . .
C24 C 0.0988(2) 0.31518(15) 0.08373(17) 0.0616(6) Uani 1 1 d . . .
H24 H 0.0730 0.2752 0.0366 0.074 Uiso 1 1 calc R . .
C22 C 0.0538(2) 0.44070(15) 0.12298(18) 0.0676(7) Uani 1 1 d . . .
H22 H -0.0029 0.4862 0.1026 0.081 Uiso 1 1 calc R . .
C2 C 0.7183(2) 0.35550(12) 0.40796(15) 0.0461(5) Uani 1 1 d . . .
C5 C 0.9616(2) 0.38939(13) 0.55552(18) 0.0548(5) Uani 1 1 d . . .
C30 C 1.2000(2) 0.27545(17) 0.93612(16) 0.0635(6) Uani 1 1 d . . .
C15 C 0.6095(3) 0.03936(15) 0.4088(2) 0.0726(7) Uani 1 1 d . . .
H15 H 0.6084 -0.0059 0.4398 0.087 Uiso 1 1 calc R . .
C6 C 1.0720(2) 0.41127(15) 0.6581(2) 0.0692(7) Uani 1 1 d . . .
H6 H 1.0577 0.4136 0.7020 0.083 Uiso 1 1 calc R . .
C19 C 0.51752(18) 0.40410(11) 0.38814(14) 0.0400(4) Uani 1 1 d . . .
H19 H 0.4808 0.4520 0.3433 0.048 Uiso 1 1 calc R . .
C3 C 0.7453(2) 0.36004(14) 0.3421(2) 0.0588(6) Uani 1 1 d . . .
C17 C 0.4567(2) 0.27252(12) 0.40558(16) 0.0467(5) Uani 1 1 d . . .
H17A H 0.5059 0.2660 0.4769 0.056 Uiso 1 1 calc R . .
H17B H 0.3820 0.2324 0.3659 0.056 Uiso 1 1 calc R . .
C10 C 0.56975(19) 0.33983(12) 0.35830(14) 0.0423(4) Uani 1 1 d . . .
H10 H 0.5085 0.3397 0.2841 0.051 Uiso 1 1 calc R . .
C25 C 0.2230(2) 0.30696(13) 0.18502(16) 0.0530(5) Uani 1 1 d . . .
H25 H 0.2794 0.2614 0.2049 0.064 Uiso 1 1 calc R . .
C27 C 0.9448(2) 0.29022(13) 0.73266(15) 0.0504(5) Uani 1 1 d . . .
C28 C 1.0232(2) 0.22011(14) 0.76690(17) 0.0567(5) Uani 1 1 d . . .
H28 H 0.9921 0.1767 0.7221 0.068 Uiso 1 1 calc R . .
C4 C 0.9855(2) 0.38890(13) 0.4919(2) 0.0616(6) Uani 1 1 d . . .
C12 C 0.6082(2) 0.17322(14) 0.31468(16) 0.0536(5) Uani 1 1 d . . .
H12 H 0.6067 0.2175 0.2814 0.064 Uiso 1 1 calc R . .
C16 C 0.5797(2) 0.11700(13) 0.42242(18) 0.0597(6) Uani 1 1 d . . .
H16 H 0.5601 0.1234 0.4629 0.072 Uiso 1 1 calc R . .
C13 C 0.6391(2) 0.09527(16) 0.30388(19) 0.0665(7) Uani 1 1 d . . .
H13 H 0.6594 0.0881 0.2639 0.080 Uiso 1 1 calc R . .
C1 C 0.82176(19) 0.37051(12) 0.50907(15) 0.0468(5) Uani 1 1 d . . .
C29 C 1.1486(2) 0.21312(17) 0.86771(18) 0.0658(7) Uani 1 1 d . . .
H29 H 1.1990 0.1645 0.8893 0.079 Uiso 1 1 calc R . .
C23 C 0.0139(2) 0.38184(16) 0.05280(17) 0.0675(7) Uani 1 1 d . . .
H23 H -0.0696 0.3870 -0.0148 0.081 Uiso 1 1 calc R . .
C31 C 1.1209(3) 0.34581(18) 0.90189(18) 0.0785(8) Uani 1 1 d . . .
H31 H 1.1530 0.3894 0.9466 0.094 Uiso 1 1 calc R . .
C26 C 0.8062(2) 0.29575(13) 0.62346(16) 0.0571(6) Uani 1 1 d . . .
H26A H 0.7970 0.2489 0.5859 0.069 Uiso 1 1 calc R . .
H26B H 0.7318 0.2927 0.6226 0.069 Uiso 1 1 calc R . .
C32 C 0.9940(3) 0.35276(16) 0.80190(18) 0.0761(8) Uani 1 1 d . . .
H32 H 0.9414 0.4003 0.7812 0.091 Uiso 1 1 calc R . .
C8 C 1.2223(3) 0.42609(17) 0.6295(3) 0.0898(10) Uani 1 1 d . . .
H8 H 1.3105 0.4374 0.6547 0.108 Uiso 1 1 calc R . .
C9 C 1.1161(3) 0.40659(15) 0.5278(3) 0.0778(8) Uani 1 1 d . . .
H9 H 1.1314 0.4053 0.4844 0.093 Uiso 1 1 calc R . .
C14 C 0.6404(3) 0.02858(16) 0.3508(2) 0.0736(7) Uani 1 1 d . . .
H14 H 0.6619 -0.0233 0.3433 0.088 Uiso 1 1 calc R . .
C33 C 1.3388(3) 0.2677(2) 1.04582(19) 0.0946(10) Uani 1 1 d . . .
H33A H 1.3824 0.2168 1.0543 0.142 Uiso 1 1 calc R . .
H33B H 1.3233 0.2690 1.0908 0.142 Uiso 1 1 calc R . .
H33C H 1.3984 0.3126 1.0617 0.142 Uiso 1 1 calc R . .


_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 O1 1.4251(15) . ?
S1 O2 1.4292(15) . ?
S1 N1 1.6498(17) . ?
S1 C19 1.821(2) . ?
O3 C3 1.369(3) . ?
O3 C4 1.382(3) . ?
O4 C3 1.206(3) . ?
N1 C1 1.433(3) . ?
N1 C26 1.498(3) . ?
N2 C11 1.396(2) . ?
N2 C17 1.452(2) . ?
N2 C10 1.468(2) . ?
C21 C20 1.384(3) . ?
C21 C22 1.389(3) . ?
C21 H21 0.9300 . ?
C7 C8 1.363(5) . ?
C7 C6 1.377(4) . ?
C7 H7 0.9300 . ?
C18 C19 1.529(3) . ?
C18 C17 1.529(3) . ?
C18 C20 1.530(3) . ?
C18 H18 0.9800 . ?
C20 C25 1.387(3) . ?
C11 C12 1.389(3) . ?
C11 C16 1.398(3) . ?
C24 C23 1.373(3) . ?
C24 C25 1.391(3) . ?
C24 H24 0.9300 . ?
C22 C23 1.372(3) . ?
C22 H22 0.9300 . ?
C2 C1 1.354(3) . ?
C2 C3 1.453(3) . ?
C2 C10 1.513(3) . ?
C5 C4 1.378(3) . ?
C5 C6 1.405(3) . ?
C5 C1 1.439(3) . ?
C30 C29 1.365(4) . ?
C30 C31 1.378(4) . ?
C30 C33 1.521(3) . ?
C15 C14 1.365(4) . ?
C15 C16 1.394(3) . ?
C15 H15 0.9300 . ?
C6 H6 0.9300 . ?
C19 C10 1.536(3) . ?
C19 H19 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C10 H10 0.9800 . ?
C25 H25 0.9300 . ?
C27 C28 1.370(3) . ?
C27 C32 1.380(3) . ?
C27 C26 1.513(3) . ?
C28 C29 1.389(3) . ?
C28 H28 0.9300 . ?
C4 C9 1.390(3) . ?
C12 C13 1.387(3) . ?
C12 H12 0.9300 . ?
C16 H16 0.9300 . ?
C13 C14 1.369(4) . ?
C13 H13 0.9300 . ?
C29 H29 0.9300 . ?
C23 H23 0.9300 . ?
C31 C32 1.387(3) . ?
C31 H31 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C32 H32 0.9300 . ?
C8 C9 1.379(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C14 H14 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
O1 S1 O2 119.07(9) . . ?
O1 S1 N1 106.44(9) . . ?
O2 S1 N1 106.71(9) . . ?
O1 S1 C19 111.06(9) . . ?
O2 S1 C19 106.43(9) . . ?
N1 S1 C19 106.40(9) . . ?
C3 O3 C4 122.37(19) . . ?
C1 N1 C26 118.37(17) . . ?
C1 N1 S1 110.74(12) . . ?
C26 N1 S1 120.65(14) . . ?
C11 N2 C17 120.72(16) . . ?
C11 N2 C10 123.87(16) . . ?
C17 N2 C10 112.07(15) . . ?
C20 C21 C22 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C19 C18 C17 102.32(15) . . ?
C19 C18 C20 110.40(15) . . ?
C17 C18 C20 114.47(16) . . ?
C19 C18 H18 109.8 . . ?
C17 C18 H18 109.8 . . ?
C20 C18 H18 109.8 . . ?
C21 C20 C25 117.98(18) . . ?
C21 C20 C18 118.99(17) . . ?
C25 C20 C18 123.03(17) . . ?
C12 C11 N2 122.23(19) . . ?
C12 C11 C16 118.3(2) . . ?
N2 C11 C16 119.42(19) . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C1 C2 C3 120.33(19) . . ?
C1 C2 C10 121.89(18) . . ?
C3 C2 C10 117.63(18) . . ?
C4 C5 C6 118.3(2) . . ?
C4 C5 C1 116.3(2) . . ?
C6 C5 C1 125.4(2) . . ?
C29 C30 C31 117.3(2) . . ?
C29 C30 C33 121.5(2) . . ?
C31 C30 C33 121.2(3) . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C18 C19 C10 103.30(15) . . ?
C18 C19 S1 112.76(13) . . ?
C10 C19 S1 110.84(12) . . ?
C18 C19 H19 109.9 . . ?
C10 C19 H19 109.9 . . ?
S1 C19 H19 109.9 . . ?
O4 C3 O3 117.7(2) . . ?
O4 C3 C2 125.7(2) . . ?
O3 C3 C2 116.5(2) . . ?
N2 C17 C18 104.86(15) . . ?
N2 C17 H17A 110.8 . . ?
C18 C17 H17A 110.8 . . ?
N2 C17 H17B 110.8 . . ?
C18 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
N2 C10 C2 113.96(15) . . ?
N2 C10 C19 102.09(15) . . ?
C2 C10 C19 112.57(15) . . ?
N2 C10 H10 109.3 . . ?
C2 C10 H10 109.3 . . ?
C19 C10 H10 109.3 . . ?
C20 C25 C24 120.9(2) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C28 C27 C32 117.7(2) . . ?
C28 C27 C26 120.0(2) . . ?
C32 C27 C26 122.20(19) . . ?
C27 C28 C29 120.7(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C5 C4 O3 122.09(19) . . ?
C5 C4 C9 121.6(3) . . ?
O3 C4 C9 116.3(2) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C15 C16 C11 119.9(2) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C2 C1 N1 118.94(17) . . ?
C2 C1 C5 121.9(2) . . ?
N1 C1 C5 119.01(18) . . ?
C30 C29 C28 122.0(2) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C30 C31 C32 121.2(2) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
N1 C26 C27 113.61(17) . . ?
N1 C26 H26A 108.8 . . ?
C27 C26 H26A 108.8 . . ?
N1 C26 H26B 108.8 . . ?
C27 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C32 C31 121.1(2) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 118.1(3) . . ?
C8 C9 H9 120.9 . . ?
C4 C9 H9 120.9 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
O1 S1 N1 C1 170.90(13) . . . . ?
O2 S1 N1 C1 -60.96(15) . . . . ?
C19 S1 N1 C1 52.38(15) . . . . ?
O1 S1 N1 C26 26.32(17) . . . . ?
O2 S1 N1 C26 154.46(15) . . . . ?
C19 S1 N1 C26 -92.20(16) . . . . ?
C22 C21 C20 C25 0.8(3) . . . . ?
C22 C21 C20 C18 -179.5(2) . . . . ?
C19 C18 C20 C21 -87.4(2) . . . . ?
C17 C18 C20 C21 157.82(19) . . . . ?
C19 C18 C20 C25 92.3(2) . . . . ?
C17 C18 C20 C25 -22.5(3) . . . . ?
C17 N2 C11 C12 148.06(19) . . . . ?
C10 N2 C11 C12 -9.6(3) . . . . ?
C17 N2 C11 C16 -32.4(3) . . . . ?
C10 N2 C11 C16 169.93(18) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C8 C7 C6 C5 0.3(4) . . . . ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C1 C5 C6 C7 -179.0(2) . . . . ?
C17 C18 C19 C10 38.85(18) . . . . ?
C20 C18 C19 C10 -83.39(18) . . . . ?
C17 C18 C19 S1 -80.86(16) . . . . ?
C20 C18 C19 S1 156.89(13) . . . . ?
O1 S1 C19 C18 -9.05(16) . . . . ?
O2 S1 C19 C18 -140.08(13) . . . . ?
N1 S1 C19 C18 106.39(14) . . . . ?
O1 S1 C19 C10 -124.31(14) . . . . ?
O2 S1 C19 C10 104.67(14) . . . . ?
N1 S1 C19 C10 -8.87(16) . . . . ?
C4 O3 C3 O4 172.8(2) . . . . ?
C4 O3 C3 C2 -8.1(3) . . . . ?
C1 C2 C3 O4 -174.6(2) . . . . ?
C10 C2 C3 O4 1.0(3) . . . . ?
C1 C2 C3 O3 6.4(3) . . . . ?
C10 C2 C3 O3 -178.03(18) . . . . ?
C11 N2 C17 C18 -153.72(17) . . . . ?
C10 N2 C17 C18 6.4(2) . . . . ?
C19 C18 C17 N2 -27.99(19) . . . . ?
C20 C18 C17 N2 91.44(19) . . . . ?
C11 N2 C10 C2 -61.2(2) . . . . ?
C17 N2 C10 C2 139.44(17) . . . . ?
C11 N2 C10 C19 177.19(16) . . . . ?
C17 N2 C10 C19 17.80(19) . . . . ?
C1 C2 C10 N2 -66.9(2) . . . . ?
C3 C2 C10 N2 117.6(2) . . . . ?
C1 C2 C10 C19 48.8(3) . . . . ?
C3 C2 C10 C19 -126.75(19) . . . . ?
C18 C19 C10 N2 -34.74(17) . . . . ?
S1 C19 C10 N2 86.29(15) . . . . ?
C18 C19 C10 C2 -157.33(16) . . . . ?
S1 C19 C10 C2 -36.3(2) . . . . ?
C21 C20 C25 C24 -0.6(3) . . . . ?
C18 C20 C25 C24 179.7(2) . . . . ?
C23 C24 C25 C20 -0.1(4) . . . . ?
C32 C27 C28 C29 -0.7(4) . . . . ?
C26 C27 C28 C29 -178.0(2) . . . . ?
C6 C5 C4 O3 -177.1(2) . . . . ?
C1 C5 C4 O3 0.3(3) . . . . ?
C6 C5 C4 C9 2.3(3) . . . . ?
C1 C5 C4 C9 179.7(2) . . . . ?
C3 O3 C4 C5 4.9(3) . . . . ?
C3 O3 C4 C9 -174.4(2) . . . . ?
N2 C11 C12 C13 178.30(19) . . . . ?
C16 C11 C12 C13 -1.3(3) . . . . ?
C14 C15 C16 C11 0.8(4) . . . . ?
C12 C11 C16 C15 0.5(3) . . . . ?
N2 C11 C16 C15 -179.1(2) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C3 C2 C1 N1 174.44(18) . . . . ?
C10 C2 C1 N1 -1.0(3) . . . . ?
C3 C2 C1 C5 -1.5(3) . . . . ?
C10 C2 C1 C5 -176.90(18) . . . . ?
C26 N1 C1 C2 93.7(2) . . . . ?
S1 N1 C1 C2 -51.7(2) . . . . ?
C26 N1 C1 C5 -90.2(2) . . . . ?
S1 N1 C1 C5 124.33(17) . . . . ?
C4 C5 C1 C2 -1.9(3) . . . . ?
C6 C5 C1 C2 175.3(2) . . . . ?
C4 C5 C1 N1 -177.84(18) . . . . ?
C6 C5 C1 N1 -0.7(3) . . . . ?
C31 C30 C29 C28 1.4(4) . . . . ?
C33 C30 C29 C28 -178.8(2) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C25 C24 C23 C22 0.6(4) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C33 C30 C31 C32 -179.8(3) . . . . ?
C1 N1 C26 C27 95.6(2) . . . . ?
S1 N1 C26 C27 -122.43(18) . . . . ?
C28 C27 C26 N1 -131.3(2) . . . . ?
C32 C27 C26 N1 51.4(3) . . . . ?
C28 C27 C32 C31 2.0(4) . . . . ?
C26 C27 C32 C31 179.4(3) . . . . ?
C30 C31 C32 C27 -1.7(5) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C7 C8 C9 C4 -0.8(4) . . . . ?
C5 C4 C9 C8 -0.9(4) . . . . ?
O3 C4 C9 C8 178.4(2) . . . . ?
C16 C15 C14 C13 -1.3(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.039
