# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 C0 H42 N6 O4 S'
_chemical_formula_weight         774.92

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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.997(5)
_cell_length_b                   11.276(5)
_cell_length_c                   14.078(5)
_cell_angle_alpha                108.664(5)
_cell_angle_beta                 95.444(5)
_cell_angle_gamma                103.641(5)
_cell_volume                     1579.5(11)
_cell_formula_units_Z            2
_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    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.169
_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            18405
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         24.75
_reflns_number_total             5307
_reflns_number_gt                3800
_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)+(0.1265P)²+1.8654P] 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         5307
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1861
_refine_ls_wR_factor_gt          0.1501
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_restrained_S_all      0.817
_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 0.33249(8) -0.01950(7) 0.13490(7) 0.0572(3) Uani 1 1 d . . .
O4 O 0.63868(17) 0.3929(2) 0.34155(15) 0.0437(5) Uani 1 1 d . . .
O5 O 0.4149(2) 0.55574(19) 0.19271(16) 0.0535(6) Uani 1 1 d . . .
O6 O 0.8530(2) 0.7575(2) 0.1425(2) 0.0691(7) Uani 1 1 d . . .
O2 O 0.2277(2) -0.0879(2) 0.1672(2) 0.0803(8) Uani 1 1 d . . .
N1 N 0.3301(2) 0.1335(2) 0.1699(2) 0.0486(6) Uani 1 1 d . . .
N3 N 0.4785(2) 0.2824(3) 0.51614(19) 0.0483(6) Uani 1 1 d . . .
N4 N 0.5860(2) 0.3188(2) 0.47642(17) 0.0415(6) Uani 1 1 d . . .
O7 O 0.9380(3) 0.6028(3) 0.0454(2) 0.0807(8) Uani 1 1 d . . .
O3 O 0.3694(3) 0.3755(2) 0.05558(17) 0.0734(7) Uani 1 1 d . . .
C19 C 0.5868(2) 0.4548(3) 0.2776(2) 0.0362(6) Uani 1 1 d . . .
H011 H 0.5793 0.5382 0.3230 0.043 Uiso 1 1 calc R . .
C18 C 0.5537(3) 0.3544(3) 0.3968(2) 0.0375(6) Uani 1 1 d . . .
O1 O 0.3426(3) -0.0661(2) 0.02997(19) 0.0852(9) Uani 1 1 d . . .
C15 C 0.4495(2) 0.3701(2) 0.2189(2) 0.0356(6) Uani 1 1 d . . .
C30 C 0.7059(3) 0.3166(3) 0.5231(2) 0.0439(7) Uani 1 1 d . . .
C16 C 0.3629(3) 0.3793(3) 0.3012(2) 0.0378(6) Uani 1 1 d . . .
C25 C 0.7172(3) 0.6130(3) 0.2131(2) 0.0436(7) Uani 1 1 d . . .
H017 H 0.6827 0.6764 0.2514 0.052 Uiso 1 1 calc R . .
C17 C 0.4267(3) 0.3434(3) 0.3828(2) 0.0382(6) Uani 1 1 d . . .
C20 C 0.6829(2) 0.4855(3) 0.2135(2) 0.0377(6) Uani 1 1 d . . .
C23 C 0.8554(3) 0.5489(3) 0.0976(2) 0.0499(8) Uani 1 1 d . . .
C40 C 0.3840(3) 0.2975(3) 0.4589(2) 0.0431(7) Uani 1 1 d . . .
C9 C 0.2298(3) 0.2940(3) 0.2502(2) 0.0418(7) Uani 1 1 d . . .
C24 C 0.8036(3) 0.6405(3) 0.1539(2) 0.0449(7) Uani 1 1 d . . .
C14 C 0.4452(3) 0.2274(3) 0.1608(2) 0.0444(7) Uani 1 1 d . . .
C37 C 0.4064(3) 0.4315(3) 0.1449(2) 0.0433(7) Uani 1 1 d . . .
C8 C 0.2161(3) 0.1703(3) 0.1824(2) 0.0435(7) Uani 1 1 d . . .
C4 C 0.4787(4) 0.0010(3) 0.3095(3) 0.0651(10) Uani 1 1 d . . .
H027 H 0.4085 0.0102 0.3401 0.078 Uiso 1 1 calc R . .
C21 C 0.7359(3) 0.3943(3) 0.1562(2) 0.0473(7) Uani 1 1 d . . .
H028 H 0.7122 0.3100 0.1573 0.057 Uiso 1 1 calc R . .
C22 C 0.8237(3) 0.4241(3) 0.0968(3) 0.0564(8) Uani 1 1 d . . .
H029 H 0.8593 0.3619 0.0582 0.068 Uiso 1 1 calc R . .
C13 C 0.0959(3) 0.0908(3) 0.1287(3) 0.0583(9) Uani 1 1 d . . .
H030 H 0.0864 0.0087 0.0808 0.070 Uiso 1 1 calc R . .
C35 C 0.8149(3) 0.3494(4) 0.4848(3) 0.0585(9) Uani 1 1 d . . .
H031 H 0.8111 0.3709 0.4262 0.070 Uiso 1 1 calc R . .
C10 C 0.1234(3) 0.3382(4) 0.2656(3) 0.0575(9) Uani 1 1 d . . .
H032 H 0.1326 0.4226 0.3097 0.069 Uiso 1 1 calc R . .
C5 C 0.4735(3) -0.0129(3) 0.2078(3) 0.0514(8) Uani 1 1 d . . .
C31 C 0.7130(3) 0.2828(4) 0.6091(3) 0.0590(9) Uani 1 1 d . . .
H034 H 0.6398 0.2600 0.6351 0.071 Uiso 1 1 calc R . .
C36 C 0.2524(3) 0.2682(4) 0.4812(3) 0.0669(10) Uani 1 1 d . . .
H03A H 0.1959 0.2841 0.4334 0.100 Uiso 1 1 calc R . .
H03B H 0.2524 0.3232 0.5492 0.100 Uiso 1 1 calc R . .
H03C H 0.2242 0.1784 0.4753 0.100 Uiso 1 1 calc R . .
C6 C 0.5775(4) -0.0274(4) 0.1631(3) 0.0706(10) Uani 1 1 d . . .
H036 H 0.5747 -0.0372 0.0947 0.085 Uiso 1 1 calc R . .
C12 C -0.0088(3) 0.1355(4) 0.1478(3) 0.0707(11) Uani 1 1 d . . .
H037 H -0.0896 0.0818 0.1137 0.085 Uiso 1 1 calc R . .
C26 C 0.9286(4) 0.7306(4) 0.0654(3) 0.0732(11) Uani 1 1 d . . .
H03D H 0.8891 0.7382 0.0038 0.088 Uiso 1 1 calc R . .
H03E H 1.0127 0.7924 0.0885 0.088 Uiso 1 1 calc R . .
C11 C 0.0039(3) 0.2574(4) 0.2157(3) 0.0698(10) Uani 1 1 d . . .
H039 H -0.0678 0.2858 0.2282 0.084 Uiso 1 1 calc R . .
C2 C 0.6936(4) -0.0120(4) 0.3214(4) 0.0785(12) Uani 1 1 d . . .
C33 C 0.9373(4) 0.3171(4) 0.6191(3) 0.0759(11) Uani 1 1 d . . .
H041 H 1.0153 0.3177 0.6516 0.091 Uiso 1 1 calc R . .
C38 C 0.3828(5) 0.6276(4) 0.1302(3) 0.0829(13) Uani 1 1 d . . .
H04A H 0.3920 0.7160 0.1727 0.124 Uiso 1 1 calc R . .
H04B H 0.2963 0.5875 0.0946 0.124 Uiso 1 1 calc R . .
H04C H 0.4387 0.6270 0.0817 0.124 Uiso 1 1 calc R . .
C34 C 0.9300(4) 0.3501(4) 0.5343(3) 0.0722(11) Uani 1 1 d . . .
H043 H 1.0037 0.3735 0.5093 0.087 Uiso 1 1 calc R . .
C3 C 0.5883(5) 0.0009(4) 0.3647(3) 0.0769(11) Uani 1 1 d . . .
H044 H 0.5915 0.0099 0.4329 0.092 Uiso 1 1 calc R . .
C32 C 0.8286(4) 0.2828(4) 0.6563(3) 0.0772(11) Uani 1 1 d . . .
H045 H 0.8330 0.2593 0.7139 0.093 Uiso 1 1 calc R . .
C1 C 0.8152(5) -0.0079(5) 0.3848(5) 0.122(2) Uani 1 1 d . . .
H04D H 0.8786 -0.0183 0.3428 0.183 Uiso 1 1 calc R . .
H04E H 0.7983 -0.0772 0.4116 0.183 Uiso 1 1 calc R . .
H04F H 0.8457 0.0744 0.4401 0.183 Uiso 1 1 calc R . .
C7 C 0.6858(4) -0.0273(4) 0.2206(4) 0.0847(13) Uani 1 1 d . . .
H047 H 0.7557 -0.0379 0.1900 0.102 Uiso 1 1 calc R . .
H16 H 0.355(3) 0.468(3) 0.329(2) 0.039(7) 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 1.427(3) . ?
S1 O1 1.426(3) . ?
S1 N1 1.643(3) . ?
S1 C5 1.749(4) . ?
O4 C18 1.352(3) . ?
O4 C19 1.455(3) . ?
O5 C37 1.322(4) . ?
O5 C38 1.445(4) . ?
O6 C24 1.369(3) . ?
O6 C26 1.429(4) . ?
N1 C8 1.420(4) . ?
N1 C14 1.492(3) . ?
N3 C40 1.331(4) . ?
N3 N4 1.386(3) . ?
N4 C18 1.351(4) . ?
N4 C30 1.425(4) . ?
O7 C23 1.374(4) . ?
O7 C26 1.408(5) . ?
O3 C37 1.191(4) . ?
C19 C20 1.503(4) . ?
C19 C15 1.566(4) . ?
C18 C17 1.362(4) . ?
C15 C37 1.520(4) . ?
C15 C14 1.541(4) . ?
C15 C16 1.562(4) . ?
C30 C35 1.381(4) . ?
C30 C31 1.382(4) . ?
C16 C17 1.501(4) . ?
C16 C9 1.509(4) . ?
C25 C24 1.367(4) . ?
C25 C20 1.401(4) . ?
C17 C40 1.404(4) . ?
C20 C21 1.374(4) . ?
C23 C22 1.364(4) . ?
C23 C24 1.363(4) . ?
C40 C36 1.493(4) . ?
C9 C8 1.379(4) . ?
C9 C10 1.385(4) . ?
C8 C13 1.393(4) . ?
C4 C3 1.371(6) . ?
C4 C5 1.384(5) . ?
C21 C22 1.388(4) . ?
C13 C12 1.378(5) . ?
C35 C34 1.383(5) . ?
C10 C11 1.379(5) . ?
C5 C6 1.375(5) . ?
C31 C32 1.377(5) . ?
C6 C7 1.374(6) . ?
C12 C11 1.366(6) . ?
C2 C3 1.375(6) . ?
C2 C7 1.365(6) . ?
C2 C1 1.518(6) . ?
C33 C34 1.360(6) . ?
C33 C32 1.373(6) . ?

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 118.54(18) . . ?
O2 S1 N1 107.02(15) . . ?
O1 S1 N1 109.88(15) . . ?
O2 S1 C5 108.41(16) . . ?
O1 S1 C5 108.19(18) . . ?
N1 S1 C5 103.80(13) . . ?
C18 O4 C19 111.2(2) . . ?
C37 O5 C38 116.7(3) . . ?
C24 O6 C26 105.3(3) . . ?
C8 N1 C14 120.0(2) . . ?
C8 N1 S1 122.24(19) . . ?
C14 N1 S1 115.78(19) . . ?
C40 N3 N4 105.2(2) . . ?
C18 N4 N3 109.3(2) . . ?
C18 N4 C30 131.4(2) . . ?
N3 N4 C30 119.3(2) . . ?
C23 O7 C26 106.0(3) . . ?
O4 C19 C20 107.7(2) . . ?
O4 C19 C15 110.4(2) . . ?
C20 C19 C15 116.5(2) . . ?
O4 C18 N4 122.8(2) . . ?
O4 C18 C17 127.6(3) . . ?
N4 C18 C17 109.5(2) . . ?
C37 C15 C14 110.1(2) . . ?
C37 C15 C16 109.2(2) . . ?
C14 C15 C16 111.3(2) . . ?
C37 C15 C19 108.0(2) . . ?
C14 C15 C19 112.0(2) . . ?
C16 C15 C19 106.1(2) . . ?
C35 C30 C31 119.6(3) . . ?
C35 C30 N4 121.2(3) . . ?
C31 C30 N4 119.2(3) . . ?
C17 C16 C9 115.5(2) . . ?
C17 C16 C15 106.1(2) . . ?
C9 C16 C15 108.8(2) . . ?
C24 C25 C20 117.1(3) . . ?
C18 C17 C40 104.2(2) . . ?
C18 C17 C16 122.0(2) . . ?
C40 C17 C16 133.8(3) . . ?
C21 C20 C25 120.0(3) . . ?
C21 C20 C19 122.8(2) . . ?
C25 C20 C19 117.1(2) . . ?
C22 C23 C24 121.9(3) . . ?
C22 C23 O7 128.3(3) . . ?
C24 C23 O7 109.7(3) . . ?
N3 C40 C17 111.8(2) . . ?
N3 C40 C36 119.9(3) . . ?
C17 C40 C36 128.3(3) . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 C16 118.0(3) . . ?
C10 C9 C16 122.3(3) . . ?
C25 C24 C23 122.1(3) . . ?
C25 C24 O6 127.8(3) . . ?
C23 C24 O6 110.1(3) . . ?
N1 C14 C15 111.9(2) . . ?
O3 C37 O5 124.1(3) . . ?
O3 C37 C15 124.8(3) . . ?
O5 C37 C15 111.1(2) . . ?
C9 C8 C13 120.1(3) . . ?
C9 C8 N1 116.1(2) . . ?
C13 C8 N1 123.8(3) . . ?
C3 C4 C5 119.3(4) . . ?
C20 C21 C22 122.0(3) . . ?
C23 C22 C21 116.8(3) . . ?
C12 C13 C8 119.0(3) . . ?
C34 C35 C30 119.3(3) . . ?
C11 C10 C9 120.1(3) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 S1 120.1(3) . . ?
C4 C5 S1 120.0(3) . . ?
C30 C31 C32 119.9(3) . . ?
C5 C6 C7 119.3(4) . . ?
C11 C12 C13 121.2(3) . . ?
O7 C26 O6 108.1(3) . . ?
C12 C11 C10 119.8(3) . . ?
C3 C2 C7 118.1(4) . . ?
C3 C2 C1 120.6(5) . . ?
C7 C2 C1 121.3(5) . . ?
C34 C33 C32 119.4(4) . . ?
C33 C34 C35 121.2(4) . . ?
C2 C3 C4 121.5(4) . . ?
C33 C32 C31 120.5(4) . . ?
C2 C7 C6 121.9(4) . . ?

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
O2 S1 N1 C8 -26.7(3) . . . . ?
O1 S1 N1 C8 103.2(3) . . . . ?
C5 S1 N1 C8 -141.3(2) . . . . ?
O2 S1 N1 C14 169.1(2) . . . . ?
O1 S1 N1 C14 -60.9(3) . . . . ?
C5 S1 N1 C14 54.6(3) . . . . ?
C40 N3 N4 C18 -0.1(3) . . . . ?
C40 N3 N4 C30 178.5(2) . . . . ?
C18 O4 C19 C20 -175.9(2) . . . . ?
C18 O4 C19 C15 -47.7(3) . . . . ?
C19 O4 C18 N4 -166.2(2) . . . . ?
C19 O4 C18 C17 14.6(4) . . . . ?
N3 N4 C18 O4 -178.9(2) . . . . ?
C30 N4 C18 O4 2.7(4) . . . . ?
N3 N4 C18 C17 0.4(3) . . . . ?
C30 N4 C18 C17 -178.0(3) . . . . ?
O4 C19 C15 C37 -173.7(2) . . . . ?
C20 C19 C15 C37 -50.5(3) . . . . ?
O4 C19 C15 C14 -52.3(3) . . . . ?
C20 C19 C15 C14 70.9(3) . . . . ?
O4 C19 C15 C16 69.3(3) . . . . ?
C20 C19 C15 C16 -167.5(2) . . . . ?
C18 N4 C30 C35 -3.2(5) . . . . ?
N3 N4 C30 C35 178.6(3) . . . . ?
C18 N4 C30 C31 175.9(3) . . . . ?
N3 N4 C30 C31 -2.3(4) . . . . ?
C37 C15 C16 C17 -168.5(2) . . . . ?
C14 C15 C16 C17 69.7(3) . . . . ?
C19 C15 C16 C17 -52.4(3) . . . . ?
C37 C15 C16 C9 66.7(3) . . . . ?
C14 C15 C16 C9 -55.1(3) . . . . ?
C19 C15 C16 C9 -177.2(2) . . . . ?
O4 C18 C17 C40 178.8(3) . . . . ?
N4 C18 C17 C40 -0.5(3) . . . . ?
O4 C18 C17 C16 -2.2(4) . . . . ?
N4 C18 C17 C16 178.5(2) . . . . ?
C9 C16 C17 C18 143.5(3) . . . . ?
C15 C16 C17 C18 22.9(3) . . . . ?
C9 C16 C17 C40 -37.9(4) . . . . ?
C15 C16 C17 C40 -158.4(3) . . . . ?
C24 C25 C20 C21 0.2(4) . . . . ?
C24 C25 C20 C19 -179.3(2) . . . . ?
O4 C19 C20 C21 51.4(3) . . . . ?
C15 C19 C20 C21 -73.2(3) . . . . ?
O4 C19 C20 C25 -129.2(3) . . . . ?
C15 C19 C20 C25 106.2(3) . . . . ?
C26 O7 C23 C22 175.0(4) . . . . ?
C26 O7 C23 C24 -4.4(4) . . . . ?
N4 N3 C40 C17 -0.2(3) . . . . ?
N4 N3 C40 C36 -179.3(3) . . . . ?
C18 C17 C40 N3 0.5(3) . . . . ?
C16 C17 C40 N3 -178.3(3) . . . . ?
C18 C17 C40 C36 179.5(3) . . . . ?
C16 C17 C40 C36 0.6(5) . . . . ?
C17 C16 C9 C8 -73.6(3) . . . . ?
C15 C16 C9 C8 45.5(3) . . . . ?
C17 C16 C9 C10 109.6(3) . . . . ?
C15 C16 C9 C10 -131.3(3) . . . . ?
C20 C25 C24 C23 -0.3(4) . . . . ?
C20 C25 C24 O6 -178.7(3) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
O7 C23 C24 C25 179.6(3) . . . . ?
C22 C23 C24 O6 178.9(3) . . . . ?
O7 C23 C24 O6 -1.7(4) . . . . ?
C26 O6 C24 C25 -174.5(3) . . . . ?
C26 O6 C24 C23 6.9(4) . . . . ?
C8 N1 C14 C15 29.6(4) . . . . ?
S1 N1 C14 C15 -165.9(2) . . . . ?
C37 C15 C14 N1 -101.3(3) . . . . ?
C16 C15 C14 N1 20.0(3) . . . . ?
C19 C15 C14 N1 138.5(2) . . . . ?
C38 O5 C37 O3 -3.2(5) . . . . ?
C38 O5 C37 C15 177.0(3) . . . . ?
C14 C15 C37 O3 3.0(4) . . . . ?
C16 C15 C37 O3 -119.5(3) . . . . ?
C19 C15 C37 O3 125.6(3) . . . . ?
C14 C15 C37 O5 -177.1(2) . . . . ?
C16 C15 C37 O5 60.3(3) . . . . ?
C19 C15 C37 O5 -54.5(3) . . . . ?
C10 C9 C8 C13 0.7(4) . . . . ?
C16 C9 C8 C13 -176.1(3) . . . . ?
C10 C9 C8 N1 179.0(3) . . . . ?
C16 C9 C8 N1 2.2(4) . . . . ?
C14 N1 C8 C9 -43.3(4) . . . . ?
S1 N1 C8 C9 153.3(2) . . . . ?
C14 N1 C8 C13 134.9(3) . . . . ?
S1 N1 C8 C13 -28.5(4) . . . . ?
C25 C20 C21 C22 0.0(5) . . . . ?
C19 C20 C21 C22 179.4(3) . . . . ?
C24 C23 C22 C21 -0.1(5) . . . . ?
O7 C23 C22 C21 -179.3(3) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C9 C8 C13 C12 -2.7(5) . . . . ?
N1 C8 C13 C12 179.2(3) . . . . ?
C31 C30 C35 C34 -1.1(5) . . . . ?
N4 C30 C35 C34 177.9(3) . . . . ?
C8 C9 C10 C11 2.0(5) . . . . ?
C16 C9 C10 C11 178.7(3) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C3 C4 C5 S1 177.5(3) . . . . ?
O2 S1 C5 C6 141.2(3) . . . . ?
O1 S1 C5 C6 11.4(3) . . . . ?
N1 S1 C5 C6 -105.3(3) . . . . ?
O2 S1 C5 C4 -35.9(3) . . . . ?
O1 S1 C5 C4 -165.6(3) . . . . ?
N1 S1 C5 C4 77.7(3) . . . . ?
C35 C30 C31 C32 0.4(5) . . . . ?
N4 C30 C31 C32 -178.7(3) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
S1 C5 C6 C7 -177.4(3) . . . . ?
C8 C13 C12 C11 2.0(5) . . . . ?
C23 O7 C26 O6 8.5(4) . . . . ?
C24 O6 C26 O7 -9.5(4) . . . . ?
C13 C12 C11 C10 0.7(6) . . . . ?
C9 C10 C11 C12 -2.8(5) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
C30 C35 C34 C33 1.0(6) . . . . ?
C7 C2 C3 C4 -1.1(6) . . . . ?
C1 C2 C3 C4 178.2(4) . . . . ?
C5 C4 C3 C2 0.3(6) . . . . ?
C34 C33 C32 C31 -0.6(6) . . . . ?
C30 C31 C32 C33 0.5(6) . . . . ?
C3 C2 C7 C6 1.3(6) . . . . ?
C1 C2 C7 C6 -178.1(4) . . . . ?
C5 C6 C7 C2 -0.6(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        24.75
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 970849'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 N4 O3 S'
_chemical_formula_weight         648.76

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           ?
_symmetry_space_group_name_H-M   ?

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                   9.6865(2)
_cell_length_b                   9.0575(3)
_cell_length_c                   38.5100(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.175(2)
_cell_angle_gamma                90.00
_cell_volume                     3376.26(16)
_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          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9524
_exptl_absorpt_correction_T_max  0.9657
_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            30303
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0307
_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       -47
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6642
_reflns_number_gt                4819
_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)+(0.0533P)²+1.1387P] 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     SHELXL
_refine_ls_extinction_coef       0.0025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6642
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1177
_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
C1 C -0.09699(19) 0.4151(2) 0.68340(5) 0.0449(5) Uani 1 1 d . . .
C2 C -0.1557(2) 0.5171(2) 0.70499(5) 0.0522(5) Uani 1 1 d . . .
H2 H -0.2082 0.4866 0.7234 0.063 Uiso 1 1 calc R . .
C3 C -0.1350(2) 0.6647(3) 0.69872(6) 0.0592(6) Uani 1 1 d . . .
H3 H -0.1711 0.7348 0.7135 0.071 Uiso 1 1 calc R . .
C4 C -0.0619(2) 0.7093(3) 0.67090(6) 0.0580(6) Uani 1 1 d . . .
H4 H -0.0513 0.8095 0.6665 0.070 Uiso 1 1 calc R . .
C5 C -0.0035(2) 0.6067(2) 0.64922(5) 0.0523(5) Uani 1 1 d . . .
H5 H 0.0463 0.6382 0.6304 0.063 Uiso 1 1 calc R . .
C6 C -0.0193(2) 0.4578(2) 0.65550(5) 0.0446(5) Uani 1 1 d . . .
C7 C 0.0465(2) 0.3366(2) 0.63456(5) 0.0462(5) Uani 1 1 d . . .
H7 H 0.1168 0.2887 0.6497 0.055 Uiso 1 1 calc R . .
C8 C 0.1152(2) 0.3854(2) 0.60229(5) 0.0488(5) Uani 1 1 d . . .
C9 C 0.0640(2) 0.3476(2) 0.57025(5) 0.0523(5) Uani 1 1 d . . .
C10 C -0.1459(2) 0.2722(3) 0.59069(5) 0.0550(5) Uani 1 1 d . . .
H10 H -0.1739 0.3743 0.5950 0.066 Uiso 1 1 calc R . .
C11 C -0.0640(2) 0.2168(2) 0.62380(5) 0.0487(5) Uani 1 1 d . . .
C12 C -0.1644(2) 0.1894(3) 0.65360(5) 0.0547(5) Uani 1 1 d . . .
H12A H -0.2553 0.2256 0.6464 0.066 Uiso 1 1 calc R . .
H12B H -0.1720 0.0838 0.6573 0.066 Uiso 1 1 calc R . .
C13 C 0.0079(2) 0.0783(3) 0.61566(5) 0.0528(5) Uani 1 1 d . . .
C14 C 0.1169(2) 0.1588(2) 0.71757(5) 0.0496(5) Uani 1 1 d . . .
C15 C 0.1983(3) 0.2638(3) 0.73390(6) 0.0681(7) Uani 1 1 d . . .
H15 H 0.1590 0.3365 0.7474 0.082 Uiso 1 1 calc R . .
C16 C 0.3388(3) 0.2602(4) 0.73001(7) 0.0815(8) Uani 1 1 d . . .
H16 H 0.3943 0.3306 0.7412 0.098 Uiso 1 1 calc R . .
C17 C 0.3986(2) 0.1550(4) 0.70994(7) 0.0781(8) Uani 1 1 d . . .
C18 C 0.3155(3) 0.0504(3) 0.69394(7) 0.0772(8) Uani 1 1 d . . .
H18 H 0.3549 -0.0215 0.6802 0.093 Uiso 1 1 calc R . .
C19 C 0.1744(2) 0.0504(3) 0.69788(6) 0.0633(6) Uani 1 1 d . . .
H19 H 0.1192 -0.0220 0.6873 0.076 Uiso 1 1 calc R . .
C20 C 0.5523(3) 0.1540(5) 0.70446(10) 0.1280(15) Uani 1 1 d . . .
H20A H 0.5901 0.2495 0.7100 0.192 Uiso 1 1 calc R . .
H20B H 0.5686 0.1308 0.6806 0.192 Uiso 1 1 calc R . .
H20C H 0.5958 0.0811 0.7193 0.192 Uiso 1 1 calc R . .
C21 C 0.2376(2) 0.4650(2) 0.59557(5) 0.0521(5) Uani 1 1 d . . .
C22 C 0.3369(2) 0.5396(3) 0.61929(6) 0.0554(5) Uani 1 1 d . . .
C23 C 0.3477(3) 0.5118(4) 0.65422(7) 0.0880(9) Uani 1 1 d . . .
H23 H 0.2911 0.4405 0.6636 0.106 Uiso 1 1 calc R . .
C24 C 0.4400(3) 0.5865(4) 0.67580(8) 0.0992(10) Uani 1 1 d . . .
H24 H 0.4448 0.5646 0.6994 0.119 Uiso 1 1 calc R . .
C25 C 0.5234(3) 0.6908(4) 0.66323(8) 0.0895(9) Uani 1 1 d . . .
H25 H 0.5852 0.7418 0.6779 0.107 Uiso 1 1 calc R . .
C26 C 0.5151(4) 0.7197(4) 0.62874(9) 0.1123(12) Uani 1 1 d . . .
H26 H 0.5731 0.7905 0.6196 0.135 Uiso 1 1 calc R . .
C27 C 0.4228(3) 0.6466(4) 0.60701(7) 0.0922(10) Uani 1 1 d . . .
H27 H 0.4183 0.6700 0.5835 0.111 Uiso 1 1 calc R . .
C28 C 0.1502(3) 0.3734(3) 0.50912(5) 0.0625(7) Uani 1 1 d . . .
C29 C 0.2622(3) 0.4222(3) 0.49167(6) 0.0839(8) Uani 1 1 d . . .
H29 H 0.3352 0.4692 0.5035 0.101 Uiso 1 1 calc R . .
C30 C 0.2648(4) 0.4003(4) 0.45605(8) 0.1016(11) Uani 1 1 d . . .
H30 H 0.3401 0.4337 0.4440 0.122 Uiso 1 1 calc R . .
C31 C 0.1596(5) 0.3312(4) 0.43861(8) 0.1006(12) Uani 1 1 d . . .
H31 H 0.1636 0.3154 0.4148 0.121 Uiso 1 1 calc R . .
C32 C 0.0480(4) 0.2848(4) 0.45599(7) 0.0938(10) Uani 1 1 d . . .
H32 H -0.0253 0.2393 0.4439 0.113 Uiso 1 1 calc R . .
C33 C 0.0424(3) 0.3045(3) 0.49142(6) 0.0785(8) Uani 1 1 d . . .
H33 H -0.0336 0.2714 0.5033 0.094 Uiso 1 1 calc R . .
C34 C -0.2734(2) 0.1878(3) 0.57940(6) 0.0576(6) Uani 1 1 d . . .
C35 C -0.2680(3) 0.0581(3) 0.56114(7) 0.0693(7) Uani 1 1 d . . .
H35 H -0.1830 0.0178 0.5559 0.083 Uiso 1 1 calc R . .
C36 C -0.3895(3) -0.0135(3) 0.55044(7) 0.0810(8) Uani 1 1 d . . .
H36 H -0.3841 -0.1010 0.5379 0.097 Uiso 1 1 calc R . .
C37 C -0.5172(3) 0.0415(3) 0.55784(8) 0.0787(8) Uani 1 1 d . . .
C38 C -0.5211(3) 0.1690(4) 0.57657(9) 0.0894(9) Uani 1 1 d . . .
H38 H -0.6061 0.2074 0.5825 0.107 Uiso 1 1 calc R . .
C39 C -0.4018(3) 0.2424(3) 0.58700(8) 0.0781(8) Uani 1 1 d . . .
H39 H -0.4080 0.3302 0.5994 0.094 Uiso 1 1 calc R . .
C40 C -0.6488(3) -0.0358(4) 0.54572(10) 0.1141(12) Uani 1 1 d . . .
H40A H -0.6269 -0.1158 0.5305 0.171 Uiso 1 1 calc R . .
H40B H -0.7082 0.0330 0.5335 0.171 Uiso 1 1 calc R . .
H40C H -0.6950 -0.0737 0.5655 0.171 Uiso 1 1 calc R . .
N1 N -0.12277(16) 0.25948(19) 0.68649(4) 0.0459(4) Uani 1 1 d . . .
N2 N 0.2580(2) 0.4710(2) 0.56158(5) 0.0597(5) Uani 1 1 d . . .
N3 N 0.1502(2) 0.3963(2) 0.54583(4) 0.0578(5) Uani 1 1 d . . .
N4 N 0.0623(2) -0.0294(2) 0.61006(5) 0.0715(6) Uani 1 1 d . . .
O1 O -0.11735(16) 0.02102(18) 0.71625(5) 0.0688(5) Uani 1 1 d . . .
O2 O -0.09357(16) 0.2510(2) 0.75005(4) 0.0679(5) Uani 1 1 d . . .
O3 O -0.05442(16) 0.27442(17) 0.56193(4) 0.0591(4) Uani 1 1 d . . .
S1 S -0.06363(5) 0.16635(6) 0.720281(14) 0.05188(17) Uani 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 C2 1.380(3) . ?
C1 C6 1.390(3) . ?
C1 N1 1.437(3) . ?
C2 C3 1.374(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.517(3) . ?
C7 C8 1.498(3) . ?
C7 C11 1.569(3) . ?
C7 H7 0.9800 . ?
C8 C9 1.356(3) . ?
C8 C21 1.420(3) . ?
C9 O3 1.353(3) . ?
C9 N3 1.355(3) . ?
C10 O3 1.445(3) . ?
C10 C34 1.503(3) . ?
C10 C11 1.559(3) . ?
C10 H10 0.9800 . ?
C11 C13 1.474(3) . ?
C11 C12 1.553(3) . ?
C12 N1 1.460(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N4 1.133(3) . ?
C14 C19 1.372(3) . ?
C14 C15 1.373(3) . ?
C14 S1 1.757(2) . ?
C15 C16 1.375(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(4) . ?
C17 C20 1.511(4) . ?
C18 C19 1.380(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N2 1.332(3) . ?
C21 C22 1.467(3) . ?
C22 C23 1.368(3) . ?
C22 C27 1.373(4) . ?
C23 C24 1.375(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.345(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.353(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.371(4) . ?
C28 C33 1.375(4) . ?
C28 N3 1.429(3) . ?
C29 C30 1.387(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.353(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.360(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.379(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.371(3) . ?
C34 C39 1.380(3) . ?
C35 C36 1.393(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.373(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.363(4) . ?
C37 C40 1.513(4) . ?
C38 C39 1.379(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N1 S1 1.6359(17) . ?
N2 N3 1.367(3) . ?
O1 S1 1.4218(17) . ?
O2 S1 1.4185(16) . ?

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
C2 C1 C6 121.8(2) . . ?
C2 C1 N1 121.99(18) . . ?
C6 C1 N1 115.97(17) . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.7(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 118.31(18) . . ?
C5 C6 C7 124.26(18) . . ?
C1 C6 C7 117.40(18) . . ?
C8 C7 C6 115.87(17) . . ?
C8 C7 C11 107.76(16) . . ?
C6 C7 C11 110.20(16) . . ?
C8 C7 H7 107.6 . . ?
C6 C7 H7 107.6 . . ?
C11 C7 H7 107.6 . . ?
C9 C8 C21 103.96(18) . . ?
C9 C8 C7 121.4(2) . . ?
C21 C8 C7 134.54(19) . . ?
O3 C9 N3 122.32(19) . . ?
O3 C9 C8 128.07(19) . . ?
N3 C9 C8 109.6(2) . . ?
O3 C10 C34 107.83(17) . . ?
O3 C10 C11 108.89(17) . . ?
C34 C10 C11 117.39(19) . . ?
O3 C10 H10 107.4 . . ?
C34 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C13 C11 C12 109.59(18) . . ?
C13 C11 C10 109.27(17) . . ?
C12 C11 C10 110.02(17) . . ?
C13 C11 C7 108.78(17) . . ?
C12 C11 C7 110.83(16) . . ?
C10 C11 C7 108.30(17) . . ?
N1 C12 C11 114.29(17) . . ?
N1 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
N1 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N4 C13 C11 178.5(2) . . ?
C19 C14 C15 120.7(2) . . ?
C19 C14 S1 119.15(17) . . ?
C15 C14 S1 120.11(18) . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 118.7(2) . . ?
C16 C17 C20 121.5(3) . . ?
C18 C17 C20 119.8(3) . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 119.0(2) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C8 110.9(2) . . ?
N2 C21 C22 118.3(2) . . ?
C8 C21 C22 130.77(18) . . ?
C23 C22 C27 116.3(2) . . ?
C23 C22 C21 123.5(2) . . ?
C27 C22 C21 120.2(2) . . ?
C22 C23 C24 121.8(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 118.4(3) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 121.3(3) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?
C29 C28 C33 120.2(2) . . ?
C29 C28 N3 117.9(3) . . ?
C33 C28 N3 121.8(2) . . ?
C28 C29 C30 118.9(3) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C28 C33 C32 119.5(3) . . ?
C28 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C39 117.9(2) . . ?
C35 C34 C10 122.5(2) . . ?
C39 C34 C10 119.6(2) . . ?
C34 C35 C36 120.2(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 121.9(3) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 C36 117.4(3) . . ?
C38 C37 C40 121.0(3) . . ?
C36 C37 C40 121.5(3) . . ?
C37 C38 C39 121.5(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C34 121.2(3) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C1 N1 C12 113.45(16) . . ?
C1 N1 S1 120.99(14) . . ?
C12 N1 S1 122.86(15) . . ?
C21 N2 N3 106.03(18) . . ?
C9 N3 N2 109.51(17) . . ?
C9 N3 C28 131.5(2) . . ?
N2 N3 C28 118.81(19) . . ?
C9 O3 C10 111.36(16) . . ?
O2 S1 O1 120.23(11) . . ?
O2 S1 N1 106.74(9) . . ?
O1 S1 N1 105.96(10) . . ?
O2 S1 C14 107.67(10) . . ?
O1 S1 C14 108.56(10) . . ?
N1 S1 C14 106.99(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
C6 C1 C2 C3 -0.7(3) . . . . ?
N1 C1 C2 C3 -174.93(19) . . . . ?
C1 C2 C3 C4 2.3(3) . . . . ?
C2 C3 C4 C5 -2.2(4) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C4 C5 C6 C7 -176.7(2) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
N1 C1 C6 C5 173.42(18) . . . . ?
C2 C1 C6 C7 177.00(19) . . . . ?
N1 C1 C6 C7 -8.4(3) . . . . ?
C5 C6 C7 C8 -8.9(3) . . . . ?
C1 C6 C7 C8 173.05(18) . . . . ?
C5 C6 C7 C11 -131.5(2) . . . . ?
C1 C6 C7 C11 50.4(2) . . . . ?
C6 C7 C8 C9 -112.4(2) . . . . ?
C11 C7 C8 C9 11.6(3) . . . . ?
C6 C7 C8 C21 71.3(3) . . . . ?
C11 C7 C8 C21 -164.8(2) . . . . ?
C21 C8 C9 O3 -177.7(2) . . . . ?
C7 C8 C9 O3 5.0(3) . . . . ?
C21 C8 C9 N3 1.7(2) . . . . ?
C7 C8 C9 N3 -175.66(18) . . . . ?
O3 C10 C11 C13 -50.6(2) . . . . ?
C34 C10 C11 C13 72.2(2) . . . . ?
O3 C10 C11 C12 -171.01(17) . . . . ?
C34 C10 C11 C12 -48.2(2) . . . . ?
O3 C10 C11 C7 67.7(2) . . . . ?
C34 C10 C11 C7 -169.48(18) . . . . ?
C8 C7 C11 C13 73.8(2) . . . . ?
C6 C7 C11 C13 -158.92(16) . . . . ?
C8 C7 C11 C12 -165.67(17) . . . . ?
C6 C7 C11 C12 -38.4(2) . . . . ?
C8 C7 C11 C10 -44.9(2) . . . . ?
C6 C7 C11 C10 82.41(19) . . . . ?
C13 C11 C12 N1 110.4(2) . . . . ?
C10 C11 C12 N1 -129.43(19) . . . . ?
C7 C11 C12 N1 -9.7(3) . . . . ?
C12 C11 C13 N4 -15(12) . . . . ?
C10 C11 C13 N4 -136(12) . . . . ?
C7 C11 C13 N4 106(12) . . . . ?
C19 C14 C15 C16 0.7(4) . . . . ?
S1 C14 C15 C16 -176.7(2) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C15 C16 C17 C20 177.6(3) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C20 C17 C18 C19 -178.6(3) . . . . ?
C15 C14 C19 C18 -1.6(4) . . . . ?
S1 C14 C19 C18 175.81(19) . . . . ?
C17 C18 C19 C14 1.3(4) . . . . ?
C9 C8 C21 N2 -1.1(2) . . . . ?
C7 C8 C21 N2 175.7(2) . . . . ?
C9 C8 C21 C22 177.5(2) . . . . ?
C7 C8 C21 C22 -5.7(4) . . . . ?
N2 C21 C22 C23 -163.2(3) . . . . ?
C8 C21 C22 C23 18.4(4) . . . . ?
N2 C21 C22 C27 18.7(3) . . . . ?
C8 C21 C22 C27 -159.7(3) . . . . ?
C27 C22 C23 C24 -0.3(5) . . . . ?
C21 C22 C23 C24 -178.5(3) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C23 C24 C25 C26 -0.5(6) . . . . ?
C24 C25 C26 C27 1.0(6) . . . . ?
C25 C26 C27 C22 -1.1(6) . . . . ?
C23 C22 C27 C26 0.8(5) . . . . ?
C21 C22 C27 C26 179.0(3) . . . . ?
C33 C28 C29 C30 -0.2(4) . . . . ?
N3 C28 C29 C30 179.6(2) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C30 C31 C32 1.3(5) . . . . ?
C30 C31 C32 C33 -1.5(5) . . . . ?
C29 C28 C33 C32 0.1(4) . . . . ?
N3 C28 C33 C32 -179.8(2) . . . . ?
C31 C32 C33 C28 0.8(4) . . . . ?
O3 C10 C34 C35 43.5(3) . . . . ?
C11 C10 C34 C35 -79.9(3) . . . . ?
O3 C10 C34 C39 -135.5(2) . . . . ?
C11 C10 C34 C39 101.2(3) . . . . ?
C39 C34 C35 C36 0.8(4) . . . . ?
C10 C34 C35 C36 -178.1(2) . . . . ?
C34 C35 C36 C37 -0.5(4) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C35 C36 C37 C40 179.2(3) . . . . ?
C36 C37 C38 C39 1.6(5) . . . . ?
C40 C37 C38 C39 -178.3(3) . . . . ?
C37 C38 C39 C34 -1.3(5) . . . . ?
C35 C34 C39 C38 0.0(4) . . . . ?
C10 C34 C39 C38 179.0(3) . . . . ?
C2 C1 N1 C12 129.6(2) . . . . ?
C6 C1 N1 C12 -44.9(2) . . . . ?
C2 C1 N1 S1 -68.5(2) . . . . ?
C6 C1 N1 S1 116.95(17) . . . . ?
C11 C12 N1 C1 53.5(2) . . . . ?
C11 C12 N1 S1 -108.02(19) . . . . ?
C8 C21 N2 N3 0.1(2) . . . . ?
C22 C21 N2 N3 -178.68(18) . . . . ?
O3 C9 N3 N2 177.65(18) . . . . ?
C8 C9 N3 N2 -1.7(2) . . . . ?
O3 C9 N3 C28 -7.4(4) . . . . ?
C8 C9 N3 C28 173.3(2) . . . . ?
C21 N2 N3 C9 1.0(2) . . . . ?
C21 N2 N3 C28 -174.73(18) . . . . ?
C29 C28 N3 C9 -171.8(2) . . . . ?
C33 C28 N3 C9 8.0(4) . . . . ?
C29 C28 N3 N2 2.8(3) . . . . ?
C33 C28 N3 N2 -177.3(2) . . . . ?
N3 C9 O3 C10 -163.35(19) . . . . ?
C8 C9 O3 C10 15.9(3) . . . . ?
C34 C10 O3 C9 -179.39(17) . . . . ?
C11 C10 O3 C9 -51.0(2) . . . . ?
C1 N1 S1 O2 46.02(17) . . . . ?
C12 N1 S1 O2 -153.82(15) . . . . ?
C1 N1 S1 O1 175.29(14) . . . . ?
C12 N1 S1 O1 -24.56(18) . . . . ?
C1 N1 S1 C14 -69.02(17) . . . . ?
C12 N1 S1 C14 91.14(17) . . . . ?
C19 C14 S1 O2 160.79(18) . . . . ?
C15 C14 S1 O2 -21.8(2) . . . . ?
C19 C14 S1 O1 29.1(2) . . . . ?
C15 C14 S1 O1 -153.40(19) . . . . ?
C19 C14 S1 N1 -84.80(19) . . . . ?
C15 C14 S1 N1 92.65(19) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.040
_database_code_depnum_ccdc_archive 'CCDC 970851'
