# 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_20130618lt_0m
_database_code_depnum_ccdc_archive 'CCDC 1503841'
_audit_update_record             
;
2016-09-11 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H30 N4 O4 S'
_chemical_formula_weight         530.63

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   P2(1)

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

_cell_length_a                   8.6745(2)
_cell_length_b                   8.9262(2)
_cell_length_c                   17.2543(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.420(2)
_cell_angle_gamma                90.00
_cell_volume                     1299.53(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    8614
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      24.28

_exptl_crystal_description       Block
_exptl_crystal_colour            silver
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9704
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(1)
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31992
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         28.33
_reflns_number_total             6332
_reflns_number_gt                5298
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0461P)²+0.2819P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refxyz
_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   0.08(6)
_refine_ls_number_reflns         6332
_refine_ls_number_parameters     343
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.89062(6) 0.92869(6) 0.61079(3) 0.02423(13) Uani 1 1 d . . .
O1 O 0.48765(17) 0.83585(17) 0.91155(9) 0.0248(3) Uani 1 1 d . . .
O2 O 0.35733(19) 1.0475(2) 0.86498(11) 0.0378(4) Uani 1 1 d . . .
O3 O 0.85897(18) 0.9168(2) 0.52601(9) 0.0330(4) Uani 1 1 d . . .
O4 O 0.76715(17) 0.89513(17) 0.65056(9) 0.0265(4) Uani 1 1 d . . .
N1 N 0.74048(19) 0.9161(2) 0.84826(10) 0.0217(4) Uani 1 1 d . . .
N2 N 0.8408(2) 0.9837(2) 0.81437(10) 0.0214(4) Uani 1 1 d . . .
N3 N 0.77131(19) 1.11281(19) 0.78143(10) 0.0177(4) Uani 1 1 d . . .
N4 N 0.9479(2) 1.1000(2) 0.63327(10) 0.0217(4) Uani 1 1 d . . .
C1 C 0.4700(3) 0.9660(3) 0.87197(13) 0.0238(5) Uani 1 1 d . . .
C2 C 0.3633(3) 0.7980(3) 0.95220(14) 0.0306(5) Uani 1 1 d . . .
H2B H 0.3583 0.6878 0.9579 0.037 Uiso 1 1 calc R . .
H2C H 0.2598 0.8326 0.9200 0.037 Uiso 1 1 calc R . .
C3 C 0.3947(3) 0.8696(3) 1.03274(15) 0.0404(6) Uani 1 1 d . . .
H3B H 0.3097 0.8432 1.0591 0.061 Uiso 1 1 calc R . .
H3C H 0.3986 0.9787 1.0270 0.061 Uiso 1 1 calc R . .
H3D H 0.4963 0.8339 1.0650 0.061 Uiso 1 1 calc R . .
C4 C 0.6071(2) 1.0018(2) 0.83861(12) 0.0209(4) Uani 1 1 d . . .
C5 C 0.6274(2) 1.1287(2) 0.79682(12) 0.0206(4) Uani 1 1 d . . .
H5A H 0.5555 1.2097 0.7821 0.025 Uiso 1 1 calc R . .
C6 C 0.8652(2) 1.2289(2) 0.74814(12) 0.0175(4) Uani 1 1 d . . .
C7 C 0.7577(2) 1.3089(2) 0.67717(12) 0.0182(4) Uani 1 1 d . . .
C8 C 0.8034(2) 1.4463(3) 0.65108(12) 0.0214(4) Uani 1 1 d . . .
H8A H 0.8965 1.4940 0.6807 0.026 Uiso 1 1 calc R . .
C9 C 0.7154(3) 1.5146(3) 0.58267(13) 0.0246(5) Uani 1 1 d . . .
H9A H 0.7486 1.6082 0.5660 0.029 Uiso 1 1 calc R . .
C10 C 0.5794(2) 1.4467(3) 0.53869(12) 0.0246(5) Uani 1 1 d . . .
H10A H 0.5174 1.4942 0.4926 0.030 Uiso 1 1 calc R . .
C11 C 0.5351(2) 1.3085(3) 0.56286(12) 0.0223(4) Uani 1 1 d . . .
H11A H 0.4430 1.2605 0.5325 0.027 Uiso 1 1 calc R . .
C12 C 0.6230(2) 1.2391(2) 0.63059(12) 0.0203(4) Uani 1 1 d . . .
H12A H 0.5917 1.1434 0.6456 0.024 Uiso 1 1 calc R . .
C13 C 0.9340(2) 1.3290(2) 0.82103(12) 0.0191(4) Uani 1 1 d . . .
C14 C 1.0546(2) 1.2721(2) 0.88223(12) 0.0224(5) Uani 1 1 d . . .
H14A H 1.0959 1.1749 0.8772 0.027 Uiso 1 1 calc R . .
C15 C 1.1149(3) 1.3563(3) 0.95033(13) 0.0255(5) Uani 1 1 d . . .
H15A H 1.1972 1.3164 0.9913 0.031 Uiso 1 1 calc R . .
C16 C 1.0555(3) 1.4984(3) 0.95872(13) 0.0257(5) Uani 1 1 d . . .
H16A H 1.0973 1.5559 1.0052 0.031 Uiso 1 1 calc R . .
C17 C 0.9348(3) 1.5559(3) 0.89887(12) 0.0245(5) Uani 1 1 d . . .
H17A H 0.8934 1.6529 0.9042 0.029 Uiso 1 1 calc R . .
C18 C 0.8747(2) 1.4709(2) 0.83088(12) 0.0221(5) Uani 1 1 d . . .
H18A H 0.7914 1.5106 0.7903 0.026 Uiso 1 1 calc R . .
C19 C 1.0010(2) 1.1472(2) 0.71794(12) 0.0192(4) Uani 1 1 d . . .
H19A H 1.0372 1.0575 0.7520 0.023 Uiso 1 1 calc R . .
C20 C 1.1442(2) 1.2508(3) 0.71846(13) 0.0239(5) Uani 1 1 d . . .
H20A H 1.1117 1.3574 0.7161 0.029 Uiso 1 1 calc R . .
H20B H 1.2288 1.2347 0.7672 0.029 Uiso 1 1 calc R . .
C21 C 1.2011(3) 1.2073(3) 0.64450(15) 0.0309(5) Uani 1 1 d . . .
H21A H 1.2598 1.2903 0.6264 0.037 Uiso 1 1 calc R . .
H21B H 1.2693 1.1171 0.6541 0.037 Uiso 1 1 calc R . .
C22 C 1.0465(3) 1.1760(3) 0.58515(14) 0.0303(5) Uani 1 1 d . . .
H22A H 0.9960 1.2703 0.5618 0.036 Uiso 1 1 calc R . .
H22B H 1.0635 1.1102 0.5417 0.036 Uiso 1 1 calc R . .
C23 C 1.0540(2) 0.8127(3) 0.65210(13) 0.0249(5) Uani 1 1 d . . .
C24 C 1.1745(3) 0.7951(3) 0.61197(14) 0.0315(5) Uani 1 1 d . . .
H24A H 1.1658 0.8394 0.5611 0.038 Uiso 1 1 calc R . .
C25 C 1.3073(3) 0.7124(3) 0.64693(15) 0.0351(6) Uani 1 1 d . . .
H25A H 1.3906 0.7013 0.6201 0.042 Uiso 1 1 calc R . .
C26 C 1.3203(3) 0.6456(3) 0.72056(14) 0.0317(6) Uani 1 1 d . . .
C27 C 1.1978(3) 0.6623(3) 0.75947(14) 0.0275(5) Uani 1 1 d . . .
H27A H 1.2049 0.6149 0.8095 0.033 Uiso 1 1 calc R . .
C28 C 1.0650(3) 0.7480(3) 0.72585(14) 0.0267(5) Uani 1 1 d . . .
H28A H 0.9830 0.7618 0.7533 0.032 Uiso 1 1 calc R . .
C29 C 1.4667(3) 0.5578(3) 0.75887(16) 0.0415(7) Uani 1 1 d . . .
H29A H 1.5405 0.5577 0.7236 0.062 Uiso 1 1 calc R . .
H29B H 1.4370 0.4545 0.7680 0.062 Uiso 1 1 calc R . .
H29C H 1.5178 0.6041 0.8098 0.062 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 O3 1.4283(15) . ?
S1 O4 1.4313(16) . ?
S1 N4 1.6264(19) . ?
S1 C23 1.766(2) . ?
O1 C1 1.338(3) . ?
O1 C2 1.456(2) . ?
O2 C1 1.201(3) . ?
N1 N2 1.304(2) . ?
N1 C4 1.364(3) . ?
N2 N3 1.362(2) . ?
N3 C5 1.342(2) . ?
N3 C6 1.511(3) . ?
N4 C22 1.487(3) . ?
N4 C19 1.487(3) . ?
C1 C4 1.472(3) . ?
C2 C3 1.496(3) . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C4 C5 1.376(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.532(3) . ?
C6 C13 1.545(3) . ?
C6 C19 1.574(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.401(3) . ?
C8 C9 1.389(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.385(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.393(3) . ?
C13 C14 1.398(3) . ?
C14 C15 1.390(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.546(3) . ?
C19 H19A 1.0000 . ?
C20 C21 1.522(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.512(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.380(3) . ?
C23 C24 1.390(3) . ?
C24 C25 1.383(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.390(3) . ?
C26 C29 1.508(3) . ?
C27 C28 1.392(3) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 119.22(9) . . ?
O3 S1 N4 106.81(10) . . ?
O4 S1 N4 107.68(9) . . ?
O3 S1 C23 108.38(10) . . ?
O4 S1 C23 107.66(10) . . ?
N4 S1 C23 106.42(10) . . ?
C1 O1 C2 115.93(17) . . ?
N2 N1 C4 108.73(17) . . ?
N1 N2 N3 107.58(16) . . ?
C5 N3 N2 110.40(16) . . ?
C5 N3 C6 127.61(17) . . ?
N2 N3 C6 120.90(16) . . ?
C22 N4 C19 109.36(17) . . ?
C22 N4 S1 118.67(14) . . ?
C19 N4 S1 120.58(14) . . ?
O2 C1 O1 124.83(19) . . ?
O2 C1 C4 122.8(2) . . ?
O1 C1 C4 112.35(18) . . ?
O1 C2 C3 110.66(19) . . ?
O1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
O1 C2 H2C 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2B C2 H2C 108.1 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3D 109.5 . . ?
H3B C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
N1 C4 C5 108.51(18) . . ?
N1 C4 C1 124.77(19) . . ?
C5 C4 C1 126.64(19) . . ?
N3 C5 C4 104.75(18) . . ?
N3 C5 H5A 127.6 . . ?
C4 C5 H5A 127.6 . . ?
N3 C6 C7 109.98(16) . . ?
N3 C6 C13 103.15(15) . . ?
C7 C6 C13 115.46(17) . . ?
N3 C6 C19 108.60(16) . . ?
C7 C6 C19 108.33(16) . . ?
C13 C6 C19 111.08(16) . . ?
C8 C7 C12 117.86(19) . . ?
C8 C7 C6 120.10(18) . . ?
C12 C7 C6 121.54(19) . . ?
C9 C8 C7 121.25(19) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C7 120.5(2) . . ?
C11 C12 H12A 119.7 . . ?
C7 C12 H12A 119.7 . . ?
C18 C13 C14 118.10(19) . . ?
C18 C13 C6 122.76(18) . . ?
C14 C13 C6 119.03(18) . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 119.7(2) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C13 C18 C17 121.4(2) . . ?
C13 C18 H18A 119.3 . . ?
C17 C18 H18A 119.3 . . ?
N4 C19 C20 103.92(16) . . ?
N4 C19 C6 111.82(16) . . ?
C20 C19 C6 112.52(17) . . ?
N4 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C6 C19 H19A 109.5 . . ?
C21 C20 C19 105.00(18) . . ?
C21 C20 H20A 110.7 . . ?
C19 C20 H20A 110.7 . . ?
C21 C20 H20B 110.7 . . ?
C19 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
C22 C21 C20 101.89(18) . . ?
C22 C21 H21A 111.4 . . ?
C20 C21 H21A 111.4 . . ?
C22 C21 H21B 111.4 . . ?
C20 C21 H21B 111.4 . . ?
H21A C21 H21B 109.3 . . ?
N4 C22 C21 103.93(18) . . ?
N4 C22 H22A 111.0 . . ?
C21 C22 H22A 111.0 . . ?
N4 C22 H22B 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C28 C23 C24 120.8(2) . . ?
C28 C23 S1 119.64(17) . . ?
C24 C23 S1 119.40(18) . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C26 120.8(2) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C25 C26 C27 119.2(2) . . ?
C25 C26 C29 120.5(2) . . ?
C27 C26 C29 120.3(2) . . ?
C26 C27 C28 120.6(2) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C23 C28 C27 119.2(2) . . ?
C23 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 N2 N3 -1.0(2) . . . . ?
N1 N2 N3 C5 1.8(2) . . . . ?
N1 N2 N3 C6 170.76(17) . . . . ?
O3 S1 N4 C22 -36.19(18) . . . . ?
O4 S1 N4 C22 -165.35(16) . . . . ?
C23 S1 N4 C22 79.44(18) . . . . ?
O3 S1 N4 C19 -175.82(15) . . . . ?
O4 S1 N4 C19 55.02(17) . . . . ?
C23 S1 N4 C19 -60.20(17) . . . . ?
C2 O1 C1 O2 -3.7(3) . . . . ?
C2 O1 C1 C4 175.02(18) . . . . ?
C1 O1 C2 C3 -84.8(2) . . . . ?
N2 N1 C4 C5 -0.2(2) . . . . ?
N2 N1 C4 C1 -176.98(19) . . . . ?
O2 C1 C4 N1 176.8(2) . . . . ?
O1 C1 C4 N1 -1.9(3) . . . . ?
O2 C1 C4 C5 0.6(4) . . . . ?
O1 C1 C4 C5 -178.1(2) . . . . ?
N2 N3 C5 C4 -1.9(2) . . . . ?
C6 N3 C5 C4 -169.89(19) . . . . ?
N1 C4 C5 N3 1.3(2) . . . . ?
C1 C4 C5 N3 178.0(2) . . . . ?
C5 N3 C6 C7 -45.6(3) . . . . ?
N2 N3 C6 C7 147.52(17) . . . . ?
C5 N3 C6 C13 78.1(2) . . . . ?
N2 N3 C6 C13 -88.8(2) . . . . ?
C5 N3 C6 C19 -164.01(18) . . . . ?
N2 N3 C6 C19 29.1(2) . . . . ?
N3 C6 C7 C8 161.83(18) . . . . ?
C13 C6 C7 C8 45.6(3) . . . . ?
C19 C6 C7 C8 -79.6(2) . . . . ?
N3 C6 C7 C12 -26.5(3) . . . . ?
C13 C6 C7 C12 -142.72(19) . . . . ?
C19 C6 C7 C12 92.0(2) . . . . ?
C12 C7 C8 C9 2.2(3) . . . . ?
C6 C7 C8 C9 174.15(19) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C9 C10 C11 -1.6(3) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C10 C11 C12 C7 1.1(3) . . . . ?
C8 C7 C12 C11 -2.7(3) . . . . ?
C6 C7 C12 C11 -174.57(18) . . . . ?
N3 C6 C13 C18 -104.7(2) . . . . ?
C7 C6 C13 C18 15.3(3) . . . . ?
C19 C6 C13 C18 139.16(19) . . . . ?
N3 C6 C13 C14 71.4(2) . . . . ?
C7 C6 C13 C14 -168.61(18) . . . . ?
C19 C6 C13 C14 -44.8(2) . . . . ?
C18 C13 C14 C15 -1.0(3) . . . . ?
C6 C13 C14 C15 -177.22(19) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
C14 C13 C18 C17 1.1(3) . . . . ?
C6 C13 C18 C17 177.24(19) . . . . ?
C16 C17 C18 C13 -0.6(3) . . . . ?
C22 N4 C19 C20 -2.8(2) . . . . ?
S1 N4 C19 C20 140.15(15) . . . . ?
C22 N4 C19 C6 118.80(19) . . . . ?
S1 N4 C19 C6 -98.24(18) . . . . ?
N3 C6 C19 N4 89.3(2) . . . . ?
C7 C6 C19 N4 -30.1(2) . . . . ?
C13 C6 C19 N4 -157.96(17) . . . . ?
N3 C6 C19 C20 -154.21(16) . . . . ?
C7 C6 C19 C20 86.4(2) . . . . ?
C13 C6 C19 C20 -41.4(2) . . . . ?
N4 C19 C20 C21 -21.6(2) . . . . ?
C6 C19 C20 C21 -142.75(18) . . . . ?
C19 C20 C21 C22 37.3(2) . . . . ?
C19 N4 C22 C21 26.3(2) . . . . ?
S1 N4 C22 C21 -117.51(18) . . . . ?
C20 C21 C22 N4 -38.6(2) . . . . ?
O3 S1 C23 C28 -149.82(18) . . . . ?
O4 S1 C23 C28 -19.6(2) . . . . ?
N4 S1 C23 C28 95.61(19) . . . . ?
O3 S1 C23 C24 34.0(2) . . . . ?
O4 S1 C23 C24 164.25(18) . . . . ?
N4 S1 C23 C24 -80.5(2) . . . . ?
C28 C23 C24 C25 -0.4(4) . . . . ?
S1 C23 C24 C25 175.7(2) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C24 C25 C26 C27 0.0(4) . . . . ?
C24 C25 C26 C29 -178.9(2) . . . . ?
C25 C26 C27 C28 -1.4(4) . . . . ?
C29 C26 C27 C28 177.5(2) . . . . ?
C24 C23 C28 C27 -1.0(3) . . . . ?
S1 C23 C28 C27 -177.08(17) . . . . ?
C26 C27 C28 C23 1.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.050
