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

#######################################################################
#
#                 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
#TrackingRef '14219_web_deposit_cif_file_0_S.Aravindhan_1348568481.kan3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H26 Br N O7 S'
_chemical_formula_weight         672.53

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'
Br Br -0.2901 2.4595 '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   C2/c

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

_cell_length_a                   28.633(3)
_cell_length_b                   9.3215(7)
_cell_length_c                   24.590(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.976(3)
_cell_angle_gamma                90.00
_cell_volume                     5900.1(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5407
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      23.09

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_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    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2752
_exptl_absorpt_coefficient_mu    1.517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_T_max  0.7030
_exptl_absorpt_process_details   'SADABS (Bruker 1999)'

_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  'bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23505
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         24.45
_reflns_number_total             4888
_reflns_number_gt                3331
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0905P)²+14.1990P] 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         4888
_refine_ls_number_parameters     411
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1432
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_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
C1 C 0.5792(3) 0.3360(9) 0.2709(3) 0.096(2) Uani 1 1 d . . .
H1A H 0.5651 0.2406 0.2652 0.144 Uiso 1 1 calc R . .
H1B H 0.5517 0.4032 0.2501 0.144 Uiso 1 1 calc R . .
H1C H 0.5956 0.3583 0.3133 0.144 Uiso 1 1 calc R . .
C2 C 0.6186(2) 0.3449(7) 0.2458(2) 0.0601(15) Uani 1 1 d . . .
C3 C 0.6437(2) 0.4736(7) 0.2479(2) 0.0648(15) Uani 1 1 d . . .
H3 H 0.6356 0.5539 0.2646 0.078 Uiso 1 1 calc R . .
C4 C 0.6802(2) 0.4856(5) 0.2260(2) 0.0509(12) Uani 1 1 d . . .
H4 H 0.6967 0.5727 0.2277 0.061 Uiso 1 1 calc R . .
C5 C 0.69200(17) 0.3653(5) 0.20134(18) 0.0382(10) Uani 1 1 d . . .
C6 C 0.66775(18) 0.2359(5) 0.19885(19) 0.0444(11) Uani 1 1 d . . .
H6 H 0.6760 0.1553 0.1825 0.053 Uiso 1 1 calc R . .
C7 C 0.6309(2) 0.2275(6) 0.2210(2) 0.0584(14) Uani 1 1 d . . .
H7 H 0.6142 0.1407 0.2190 0.070 Uiso 1 1 calc R . .
C8 C 0.69287(16) 0.6064(4) 0.10438(17) 0.0324(9) Uani 1 1 d . . .
C9 C 0.72789(18) 0.7125(5) 0.13861(19) 0.0429(11) Uani 1 1 d . . .
H9 H 0.7623 0.6881 0.1632 0.051 Uiso 1 1 calc R . .
C10 C 0.7121(2) 0.8521(5) 0.1363(2) 0.0481(12) Uani 1 1 d . . .
H10 H 0.7352 0.9208 0.1610 0.058 Uiso 1 1 calc R . .
C11 C 0.6619(2) 0.8908(5) 0.0974(2) 0.0494(12) Uani 1 1 d . . .
H11 H 0.6513 0.9858 0.0951 0.059 Uiso 1 1 calc R . .
C12 C 0.62770(18) 0.7878(5) 0.0619(2) 0.0437(11) Uani 1 1 d . . .
H12 H 0.5943 0.8147 0.0346 0.052 Uiso 1 1 calc R . .
C13 C 0.64199(15) 0.6453(4) 0.06624(18) 0.0318(9) Uani 1 1 d . . .
C14 C 0.60387(15) 0.5356(4) 0.02487(17) 0.0308(9) Uani 1 1 d . . .
H14 H 0.5791 0.5868 -0.0110 0.037 Uiso 1 1 calc R . .
C15 C 0.63382(15) 0.4294(4) 0.00378(17) 0.0308(9) Uani 1 1 d . A .
C16 C 0.67873(15) 0.3594(4) 0.05763(18) 0.0339(9) Uani 1 1 d . . .
H16A H 0.6648 0.2844 0.0737 0.041 Uiso 1 1 calc R . .
H16B H 0.7019 0.3146 0.0434 0.041 Uiso 1 1 calc R . .
C17 C 0.65009(17) 0.5075(5) -0.03940(19) 0.0373(10) Uani 1 1 d D . .
C19 C 0.57275(15) 0.4519(4) 0.05062(17) 0.0313(9) Uani 1 1 d . . .
C20 C 0.54609(15) 0.5283(5) 0.08027(18) 0.0350(10) Uani 1 1 d . . .
C21 C 0.51558(15) 0.3023(4) 0.10023(18) 0.0341(10) Uani 1 1 d . . .
C22 C 0.48836(17) 0.2355(5) 0.1275(2) 0.0437(11) Uani 1 1 d . . .
H22 H 0.4725 0.2887 0.1467 0.052 Uiso 1 1 calc R . .
C23 C 0.48527(19) 0.0882(5) 0.1254(2) 0.0497(12) Uani 1 1 d . . .
H23 H 0.4674 0.0410 0.1439 0.060 Uiso 1 1 calc R . .
C24 C 0.50843(18) 0.0097(5) 0.0962(2) 0.0473(12) Uani 1 1 d . . .
H24 H 0.5066 -0.0899 0.0958 0.057 Uiso 1 1 calc R . .
C25 C 0.53402(17) 0.0773(5) 0.06793(19) 0.0422(11) Uani 1 1 d . . .
H25 H 0.5491 0.0239 0.0478 0.051 Uiso 1 1 calc R . .
C26 C 0.53757(15) 0.2274(4) 0.06927(18) 0.0317(9) Uani 1 1 d . . .
C27 C 0.56452(15) 0.3087(4) 0.04155(17) 0.0316(9) Uani 1 1 d . . .
C28 C 0.59387(16) 0.3138(4) -0.03390(18) 0.0341(10) Uani 1 1 d . . .
H28 H 0.5625 0.3638 -0.0622 0.041 Uiso 1 1 calc R A .
C29 C 0.61013(16) 0.2131(5) -0.07025(19) 0.0365(10) Uani 1 1 d . A .
C30 C 0.58986(18) 0.2336(5) -0.1322(2) 0.0442(11) Uani 1 1 d . . .
H30 H 0.5659 0.3065 -0.1506 0.053 Uiso 1 1 calc R A .
C31 C 0.6053(2) 0.1455(6) -0.1666(2) 0.0541(14) Uani 1 1 d . A .
C32 C 0.6400(2) 0.0379(7) -0.1411(3) 0.0718(17) Uani 1 1 d . . .
H32 H 0.6507 -0.0190 -0.1645 0.086 Uiso 1 1 calc R A .
C33 C 0.6588(2) 0.0143(7) -0.0803(3) 0.0802(19) Uani 1 1 d . A .
H33 H 0.6819 -0.0608 -0.0625 0.096 Uiso 1 1 calc R . .
C34 C 0.6440(2) 0.1012(6) -0.0448(2) 0.0595(14) Uani 1 1 d . . .
H34 H 0.6571 0.0837 -0.0035 0.071 Uiso 1 1 calc R A .
N1 N 0.70913(12) 0.4601(4) 0.10717(14) 0.0335(8) Uani 1 1 d . . .
O1 O 0.75069(12) 0.2383(3) 0.16027(14) 0.0508(8) Uani 1 1 d . . .
O2 O 0.77916(11) 0.4691(4) 0.21298(14) 0.0536(9) Uani 1 1 d . . .
O5 O 0.51878(11) 0.4509(3) 0.10437(13) 0.0398(7) Uani 1 1 d . . .
O6 O 0.54389(13) 0.6570(3) 0.08378(17) 0.0540(9) Uani 1 1 d . . .
O7 O 0.57995(11) 0.2298(3) 0.00611(12) 0.0360(7) Uani 1 1 d . A .
Br1 Br 0.57550(3) 0.17201(9) -0.25142(3) 0.0974(3) Uani 1 1 d . . .
S1 S 0.73869(4) 0.37847(12) 0.17349(5) 0.0384(3) Uani 1 1 d . . .
C18 C 0.7154(14) 0.514(3) -0.0748(14) 0.083(8) Uani 0.60(2) 1 d PD A 1
H18A H 0.6868 0.5469 -0.1110 0.124 Uiso 0.60(2) 1 calc PR A 1
H18B H 0.7333 0.4387 -0.0848 0.124 Uiso 0.60(2) 1 calc PR A 1
H18C H 0.7389 0.5916 -0.0561 0.124 Uiso 0.60(2) 1 calc PR A 1
O3 O 0.6215(11) 0.592(3) -0.0750(6) 0.053(4) Uani 0.60(2) 1 d PD A 1
O4 O 0.6961(3) 0.4582(16) -0.0332(7) 0.048(3) Uani 0.60(2) 1 d PD A 1
C18' C 0.714(2) 0.575(4) -0.069(2) 0.083(8) Uani 0.40(2) 1 d PD A 2
H18D H 0.6965 0.5250 -0.1063 0.124 Uiso 0.40(2) 1 calc PR A 2
H18E H 0.7510 0.5693 -0.0555 0.124 Uiso 0.40(2) 1 calc PR A 2
H18F H 0.7037 0.6739 -0.0740 0.124 Uiso 0.40(2) 1 calc PR A 2
O4' O 0.7011(3) 0.510(2) -0.0234(11) 0.048(3) Uani 0.40(2) 1 d PD A 2
O3' O 0.6228(17) 0.564(4) -0.0863(8) 0.053(4) Uani 0.40(2) 1 d PD A 2


_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 1.507(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.372(8) . ?
C2 C3 1.388(8) . ?
C3 C4 1.375(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(6) . ?
C5 S1 1.753(5) . ?
C6 C7 1.386(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.392(6) . ?
C8 C9 1.397(6) . ?
C8 N1 1.433(5) . ?
C9 C10 1.371(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.517(6) . ?
C14 C19 1.516(6) . ?
C14 C15 1.541(5) . ?
C14 H14 0.9800 . ?
C15 C17 1.519(6) . ?
C15 C16 1.530(5) . ?
C15 C28 1.549(6) . ?
C16 N1 1.481(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 O3' 1.196(9) . ?
C17 O3 1.197(7) . ?
C17 O4' 1.336(8) . ?
C17 O4 1.340(7) . ?
C19 C27 1.357(6) . ?
C19 C20 1.452(6) . ?
C20 O6 1.207(5) . ?
C20 O5 1.374(5) . ?
C21 C26 1.372(6) . ?
C21 C22 1.378(6) . ?
C21 O5 1.389(5) . ?
C22 C23 1.375(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.365(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.403(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.447(6) . ?
C27 O7 1.353(5) . ?
C28 O7 1.443(5) . ?
C28 C29 1.504(6) . ?
C28 H28 0.9800 . ?
C29 C34 1.374(7) . ?
C29 C30 1.386(6) . ?
C30 C31 1.383(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.357(8) . ?
C31 Br1 1.892(5) . ?
C32 C33 1.366(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
N1 S1 1.657(3) . ?
O1 S1 1.424(3) . ?
O2 S1 1.419(3) . ?
C18 O4 1.453(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18' O4' 1.453(10) . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 118.5(5) . . ?
C7 C2 C1 121.5(6) . . ?
C3 C2 C1 120.0(6) . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 118.6(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 S1 119.9(3) . . ?
C4 C5 S1 119.2(4) . . ?
C5 C6 C7 119.1(5) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 121.2(5) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C13 C8 C9 119.0(4) . . ?
C13 C8 N1 120.2(3) . . ?
C9 C8 N1 120.8(4) . . ?
C10 C9 C8 120.6(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.1(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.2(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 119.4(4) . . ?
C12 C13 C14 119.7(4) . . ?
C8 C13 C14 120.6(4) . . ?
C19 C14 C13 116.7(3) . . ?
C19 C14 C15 109.0(3) . . ?
C13 C14 C15 108.4(3) . . ?
C19 C14 H14 107.5 . . ?
C13 C14 H14 107.5 . . ?
C15 C14 H14 107.5 . . ?
C17 C15 C16 114.2(3) . . ?
C17 C15 C14 108.3(3) . . ?
C16 C15 C14 111.3(3) . . ?
C17 C15 C28 106.7(3) . . ?
C16 C15 C28 110.0(3) . . ?
C14 C15 C28 105.9(3) . . ?
N1 C16 C15 114.2(3) . . ?
N1 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
N1 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
O3' C17 O3 19(2) . . ?
O3' C17 O4' 116(3) . . ?
O3 C17 O4' 121(2) . . ?
O3' C17 O4 117(2) . . ?
O3 C17 O4 129.2(16) . . ?
O4' C17 O4 23.0(9) . . ?
O3' C17 C15 128(3) . . ?
O3 C17 C15 120.5(15) . . ?
O4' C17 C15 115.7(12) . . ?
O4 C17 C15 110.1(7) . . ?
C27 C19 C20 118.2(4) . . ?
C27 C19 C14 121.9(3) . . ?
C20 C19 C14 119.5(4) . . ?
O6 C20 O5 115.7(4) . . ?
O6 C20 C19 125.4(4) . . ?
O5 C20 C19 118.9(4) . . ?
C26 C21 C22 122.3(4) . . ?
C26 C21 O5 121.1(4) . . ?
C22 C21 O5 116.6(4) . . ?
C23 C22 C21 118.3(4) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 118.3(4) . . ?
C21 C26 C27 117.7(4) . . ?
C25 C26 C27 124.0(4) . . ?
O7 C27 C19 123.9(4) . . ?
O7 C27 C26 114.3(3) . . ?
C19 C27 C26 121.8(4) . . ?
O7 C28 C29 108.4(3) . . ?
O7 C28 C15 108.8(3) . . ?
C29 C28 C15 116.7(3) . . ?
O7 C28 H28 107.5 . . ?
C29 C28 H28 107.5 . . ?
C15 C28 H28 107.5 . . ?
C34 C29 C30 118.5(4) . . ?
C34 C29 C28 122.9(4) . . ?
C30 C29 C28 118.5(4) . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 121.4(5) . . ?
C32 C31 Br1 119.5(4) . . ?
C30 C31 Br1 119.1(4) . . ?
C31 C32 C33 119.0(5) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C32 C33 C34 120.8(6) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 120.4(5) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C8 N1 C16 120.1(3) . . ?
C8 N1 S1 120.0(3) . . ?
C16 N1 S1 112.4(3) . . ?
C20 O5 C21 121.5(3) . . ?
C27 O7 C28 114.2(3) . . ?
O2 S1 O1 119.7(2) . . ?
O2 S1 N1 108.18(18) . . ?
O1 S1 N1 105.48(18) . . ?
O2 S1 C5 108.0(2) . . ?
O1 S1 C5 109.1(2) . . ?
N1 S1 C5 105.57(18) . . ?
C17 O4 C18 117.1(15) . . ?
O4' C18' H18D 109.5 . . ?
O4' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
O4' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17 O4' C18' 113(3) . . ?

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
C7 C2 C3 C4 -0.1(8) . . . . ?
C1 C2 C3 C4 179.5(5) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C3 C4 C5 S1 -179.7(4) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
S1 C5 C6 C7 -179.9(3) . . . . ?
C3 C2 C7 C6 0.5(7) . . . . ?
C1 C2 C7 C6 -179.1(5) . . . . ?
C5 C6 C7 C2 -0.7(7) . . . . ?
C13 C8 C9 C10 2.1(6) . . . . ?
N1 C8 C9 C10 -179.3(4) . . . . ?
C8 C9 C10 C11 -3.7(7) . . . . ?
C9 C10 C11 C12 1.4(7) . . . . ?
C10 C11 C12 C13 2.5(7) . . . . ?
C11 C12 C13 C8 -4.0(7) . . . . ?
C11 C12 C13 C14 -177.8(4) . . . . ?
C9 C8 C13 C12 1.7(6) . . . . ?
N1 C8 C13 C12 -176.9(4) . . . . ?
C9 C8 C13 C14 175.4(4) . . . . ?
N1 C8 C13 C14 -3.1(6) . . . . ?
C12 C13 C14 C19 -97.1(5) . . . . ?
C8 C13 C14 C19 89.2(5) . . . . ?
C12 C13 C14 C15 139.4(4) . . . . ?
C8 C13 C14 C15 -34.3(5) . . . . ?
C19 C14 C15 C17 161.8(3) . . . . ?
C13 C14 C15 C17 -70.3(4) . . . . ?
C19 C14 C15 C16 -71.9(4) . . . . ?
C13 C14 C15 C16 56.1(4) . . . . ?
C19 C14 C15 C28 47.6(4) . . . . ?
C13 C14 C15 C28 175.6(3) . . . . ?
C17 C15 C16 N1 79.8(4) . . . . ?
C14 C15 C16 N1 -43.2(5) . . . . ?
C28 C15 C16 N1 -160.2(3) . . . . ?
C16 C15 C17 O3' 175(2) . . . . ?
C14 C15 C17 O3' -60(2) . . . . ?
C28 C15 C17 O3' 54(2) . . . . ?
C16 C15 C17 O3 -163.3(16) . . . . ?
C14 C15 C17 O3 -38.6(16) . . . . ?
C28 C15 C17 O3 75.0(16) . . . . ?
C16 C15 C17 O4' -2.8(10) . . . . ?
C14 C15 C17 O4' 121.8(10) . . . . ?
C28 C15 C17 O4' -124.6(10) . . . . ?
C16 C15 C17 O4 21.4(9) . . . . ?
C14 C15 C17 O4 146.0(8) . . . . ?
C28 C15 C17 O4 -100.4(8) . . . . ?
C13 C14 C19 C27 -137.4(4) . . . . ?
C15 C14 C19 C27 -14.3(5) . . . . ?
C13 C14 C19 C20 49.4(5) . . . . ?
C15 C14 C19 C20 172.6(3) . . . . ?
C27 C19 C20 O6 -169.1(4) . . . . ?
C14 C19 C20 O6 4.3(6) . . . . ?
C27 C19 C20 O5 7.7(5) . . . . ?
C14 C19 C20 O5 -178.8(3) . . . . ?
C26 C21 C22 C23 2.8(6) . . . . ?
O5 C21 C22 C23 -178.6(4) . . . . ?
C21 C22 C23 C24 -0.7(7) . . . . ?
C22 C23 C24 C25 -1.1(7) . . . . ?
C23 C24 C25 C26 1.0(7) . . . . ?
C22 C21 C26 C25 -3.0(6) . . . . ?
O5 C21 C26 C25 178.6(4) . . . . ?
C22 C21 C26 C27 178.9(4) . . . . ?
O5 C21 C26 C27 0.5(6) . . . . ?
C24 C25 C26 C21 1.0(6) . . . . ?
C24 C25 C26 C27 179.0(4) . . . . ?
C20 C19 C27 O7 168.8(4) . . . . ?
C14 C19 C27 O7 -4.5(6) . . . . ?
C20 C19 C27 C26 -10.7(6) . . . . ?
C14 C19 C27 C26 176.1(4) . . . . ?
C21 C26 C27 O7 -172.8(3) . . . . ?
C25 C26 C27 O7 9.3(6) . . . . ?
C21 C26 C27 C19 6.7(6) . . . . ?
C25 C26 C27 C19 -171.3(4) . . . . ?
C17 C15 C28 O7 176.0(3) . . . . ?
C16 C15 C28 O7 51.6(4) . . . . ?
C14 C15 C28 O7 -68.8(4) . . . . ?
C17 C15 C28 C29 53.0(5) . . . . ?
C16 C15 C28 C29 -71.5(4) . . . . ?
C14 C15 C28 C29 168.2(3) . . . . ?
O7 C28 C29 C34 -47.0(6) . . . . ?
C15 C28 C29 C34 76.2(6) . . . . ?
O7 C28 C29 C30 132.7(4) . . . . ?
C15 C28 C29 C30 -104.0(4) . . . . ?
C34 C29 C30 C31 -2.3(7) . . . . ?
C28 C29 C30 C31 178.0(4) . . . . ?
C29 C30 C31 C32 0.3(7) . . . . ?
C29 C30 C31 Br1 178.1(3) . . . . ?
C30 C31 C32 C33 1.7(9) . . . . ?
Br1 C31 C32 C33 -176.1(5) . . . . ?
C31 C32 C33 C34 -1.7(10) . . . . ?
C30 C29 C34 C33 2.2(8) . . . . ?
C28 C29 C34 C33 -178.1(5) . . . . ?
C32 C33 C34 C29 -0.3(10) . . . . ?
C13 C8 N1 C16 19.2(5) . . . . ?
C9 C8 N1 C16 -159.3(4) . . . . ?
C13 C8 N1 S1 -128.3(3) . . . . ?
C9 C8 N1 S1 53.1(5) . . . . ?
C15 C16 N1 C8 5.3(5) . . . . ?
C15 C16 N1 S1 155.1(3) . . . . ?
O6 C20 O5 C21 176.2(4) . . . . ?
C19 C20 O5 C21 -0.9(5) . . . . ?
C26 C21 O5 C20 -3.2(6) . . . . ?
C22 C21 O5 C20 178.3(4) . . . . ?
C19 C27 O7 C28 -15.3(5) . . . . ?
C26 C27 O7 C28 164.1(3) . . . . ?
C29 C28 O7 C27 180.0(3) . . . . ?
C15 C28 O7 C27 52.1(4) . . . . ?
C8 N1 S1 O2 -49.1(4) . . . . ?
C16 N1 S1 O2 161.0(3) . . . . ?
C8 N1 S1 O1 -178.3(3) . . . . ?
C16 N1 S1 O1 31.8(3) . . . . ?
C8 N1 S1 C5 66.3(3) . . . . ?
C16 N1 S1 C5 -83.6(3) . . . . ?
C6 C5 S1 O2 -141.1(3) . . . . ?
C4 C5 S1 O2 38.5(4) . . . . ?
C6 C5 S1 O1 -9.5(4) . . . . ?
C4 C5 S1 O1 170.1(3) . . . . ?
C6 C5 S1 N1 103.4(3) . . . . ?
C4 C5 S1 N1 -77.0(4) . . . . ?
O3' C17 O4 C18 18(3) . . . . ?
O3 C17 O4 C18 0(2) . . . . ?
O4' C17 O4 C18 -76(5) . . . . ?
C15 C17 O4 C18 175.1(15) . . . . ?
O3' C17 O4' C18' -4(3) . . . . ?
O3 C17 O4' C18' -25(3) . . . . ?
O4 C17 O4' C18' 94(5) . . . . ?
C15 C17 O4' C18' 175(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.45
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.089


_database_code_depnum_ccdc_archive 'CCDC 902987'
#######################################################################
#
#                 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
#TrackingRef '14218_web_deposit_cif_file_0_S.Aravindhan_1348567865.kan2.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H26 N2 O6 S'
_chemical_formula_weight         590.63

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   P21/c

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                   8.5775(4)
_cell_length_b                   24.9943(13)
_cell_length_c                   13.7319(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.558(2)
_cell_angle_gamma                90.00
_cell_volume                     2861.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5734
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      24.17

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9024
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_process_details   'SADABS (Bruker 1999)'

_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  'bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25474
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5039
_reflns_number_gt                3500
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Macrae et al., 2008)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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)+(0.0448P)²+1.1643P] 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     SHELXL
_refine_ls_extinction_coef       0.0018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5039
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0450(5) 0.16531(16) 0.4418(3) 0.1310(14) Uani 1 1 d . . .
H1A H 1.1209 0.1533 0.4051 0.196 Uiso 1 1 calc R . .
H1B H 1.0711 0.2011 0.4651 0.196 Uiso 1 1 calc R . .
H1C H 0.9391 0.1647 0.3989 0.196 Uiso 1 1 calc R . .
C2 C 1.0511(3) 0.12913(12) 0.5295(2) 0.0782(8) Uani 1 1 d . . .
C3 C 0.9784(3) 0.07988(11) 0.5169(2) 0.0747(7) Uani 1 1 d . . .
H3 H 0.9260 0.0690 0.4528 0.090 Uiso 1 1 calc R . .
C4 C 0.9810(3) 0.04651(11) 0.5958(2) 0.0732(7) Uani 1 1 d . . .
H4 H 0.9305 0.0134 0.5855 0.088 Uiso 1 1 calc R . .
C5 C 1.0598(3) 0.06246(11) 0.6915(2) 0.0690(7) Uani 1 1 d . . .
C6 C 1.1336(3) 0.11210(13) 0.7052(2) 0.0794(8) Uani 1 1 d . . .
H6 H 1.1873 0.1232 0.7690 0.095 Uiso 1 1 calc R . .
C7 C 1.1270(3) 0.14457(13) 0.6245(3) 0.0838(9) Uani 1 1 d . . .
H7 H 1.1753 0.1781 0.6343 0.101 Uiso 1 1 calc R . .
C8 C 0.7270(3) 0.02033(9) 0.74194(18) 0.0612(6) Uani 1 1 d . . .
C9 C 0.6824(5) -0.03248(10) 0.7208(2) 0.0834(9) Uani 1 1 d . . .
H9 H 0.7485 -0.0601 0.7516 0.100 Uiso 1 1 calc R . .
C10 C 0.5409(5) -0.04367(12) 0.6546(3) 0.0925(10) Uani 1 1 d . . .
H10 H 0.5125 -0.0790 0.6383 0.111 Uiso 1 1 calc R . .
C11 C 0.4406(4) -0.00317(12) 0.6119(2) 0.0821(9) Uani 1 1 d . . .
H11 H 0.3426 -0.0113 0.5688 0.099 Uiso 1 1 calc R . .
C12 C 0.4839(3) 0.04987(10) 0.63236(18) 0.0620(6) Uani 1 1 d . . .
H12 H 0.4149 0.0772 0.6032 0.074 Uiso 1 1 calc R . .
C13 C 0.6294(3) 0.06200(8) 0.69600(16) 0.0509(5) Uani 1 1 d . . .
C14 C 0.6981(2) 0.11800(8) 0.71315(15) 0.0445(5) Uani 1 1 d . . .
H14 H 0.7884 0.1193 0.6807 0.053 Uiso 1 1 calc R . .
C15 C 0.7695(2) 0.12881(8) 0.82615(15) 0.0464(5) Uani 1 1 d . . .
C16 C 0.8463(3) 0.07746(9) 0.88181(17) 0.0609(6) Uani 1 1 d . . .
H16A H 0.9493 0.0868 0.9250 0.073 Uiso 1 1 calc R . .
H16B H 0.7781 0.0646 0.9241 0.073 Uiso 1 1 calc R . .
C17 C 0.8916(3) 0.17106(9) 0.83299(16) 0.0511(5) Uani 1 1 d . . .
C18 C 0.6349(3) 0.14786(8) 0.87510(15) 0.0468(5) Uani 1 1 d . . .
H18 H 0.5536 0.1196 0.8671 0.056 Uiso 1 1 calc R . .
C19 C 0.6890(3) 0.16109(9) 0.98473(16) 0.0531(6) Uani 1 1 d . . .
C20 C 0.7714(3) 0.20786(11) 1.01564(19) 0.0669(7) Uani 1 1 d . . .
H20 H 0.7939 0.2311 0.9679 0.080 Uiso 1 1 calc R . .
C21 C 0.8207(3) 0.22086(14) 1.1150(2) 0.0873(9) Uani 1 1 d . . .
H21 H 0.8770 0.2524 1.1346 0.105 Uiso 1 1 calc R . .
C22 C 0.7861(4) 0.18710(17) 1.1844(2) 0.1009(12) Uani 1 1 d . . .
H22 H 0.8192 0.1959 1.2519 0.121 Uiso 1 1 calc R . .
C23 C 0.7031(4) 0.14016(14) 1.1572(2) 0.0952(11) Uani 1 1 d . . .
H23 H 0.6811 0.1175 1.2059 0.114 Uiso 1 1 calc R . .
C24 C 0.6526(3) 0.12701(11) 1.05632(18) 0.0659(7) Uani 1 1 d . . .
C25 C 0.4965(5) 0.05241(13) 1.0873(3) 0.1072(12) Uani 1 1 d . . .
H25A H 0.5789 0.0346 1.1358 0.161 Uiso 1 1 calc R . .
H25B H 0.4240 0.0264 1.0502 0.161 Uiso 1 1 calc R . .
H25C H 0.4387 0.0762 1.1210 0.161 Uiso 1 1 calc R . .
C26 C 0.5891(2) 0.16319(8) 0.66957(15) 0.0434(5) Uani 1 1 d . . .
C27 C 0.5316(2) 0.19839(8) 0.72692(15) 0.0430(5) Uani 1 1 d . . .
C28 C 0.4345(2) 0.24345(8) 0.68447(16) 0.0460(5) Uani 1 1 d . . .
C29 C 0.4030(2) 0.24925(9) 0.58148(17) 0.0515(5) Uani 1 1 d . . .
C30 C 0.5616(3) 0.17230(9) 0.56304(16) 0.0515(5) Uani 1 1 d . . .
C31 C 0.3055(3) 0.28961(10) 0.5328(2) 0.0675(7) Uani 1 1 d . . .
H31 H 0.2863 0.2934 0.4636 0.081 Uiso 1 1 calc R . .
C32 C 0.2377(3) 0.32394(10) 0.5889(2) 0.0762(8) Uani 1 1 d . . .
H32 H 0.1705 0.3511 0.5572 0.091 Uiso 1 1 calc R . .
C33 C 0.2674(3) 0.31893(10) 0.6918(2) 0.0712(7) Uani 1 1 d . . .
H33 H 0.2202 0.3426 0.7286 0.085 Uiso 1 1 calc R . .
C34 C 0.3661(3) 0.27931(9) 0.73972(19) 0.0574(6) Uani 1 1 d . . .
H34 H 0.3874 0.2764 0.8091 0.069 Uiso 1 1 calc R . .
N1 N 0.8698(3) 0.03415(8) 0.81495(15) 0.0655(6) Uani 1 1 d . . .
N2 N 0.9867(2) 0.20309(9) 0.83530(15) 0.0691(6) Uani 1 1 d . . .
O1 O 1.0452(3) -0.03209(9) 0.76159(19) 0.1225(9) Uani 1 1 d . . .
O2 O 1.1606(3) 0.04034(11) 0.88015(17) 0.1223(9) Uani 1 1 d . . .
O3 O 0.5677(3) 0.08227(8) 1.02022(14) 0.0860(6) Uani 1 1 d . . .
O4 O 0.55957(17) 0.19563(6) 0.82748(10) 0.0506(4) Uani 1 1 d . . .
O5 O 0.46350(18) 0.21417(6) 0.52269(11) 0.0572(4) Uani 1 1 d . . .
O6 O 0.6165(2) 0.14593(7) 0.50601(12) 0.0704(5) Uani 1 1 d . . .
S1 S 1.04720(10) 0.02222(3) 0.79339(6) 0.0901(3) 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 1.498(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.370(4) . ?
C2 C3 1.372(4) . ?
C3 C4 1.363(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(4) . ?
C5 S1 1.747(3) . ?
C6 C7 1.364(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.386(4) . ?
C8 C13 1.391(3) . ?
C8 N1 1.432(3) . ?
C9 C10 1.364(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.516(3) . ?
C14 C26 1.499(3) . ?
C14 C15 1.553(3) . ?
C14 H14 0.9800 . ?
C15 C17 1.474(3) . ?
C15 C18 1.542(3) . ?
C15 C16 1.558(3) . ?
C16 N1 1.464(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N2 1.138(3) . ?
C18 O4 1.439(2) . ?
C18 C19 1.505(3) . ?
C18 H18 0.9800 . ?
C19 C20 1.380(3) . ?
C19 C24 1.391(3) . ?
C20 C21 1.369(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.356(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(4) . ?
C23 H23 0.9300 . ?
C24 O3 1.363(3) . ?
C25 O3 1.429(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.349(3) . ?
C26 C30 1.444(3) . ?
C27 O4 1.347(2) . ?
C27 C28 1.440(3) . ?
C28 C29 1.384(3) . ?
C28 C34 1.390(3) . ?
C29 O5 1.374(3) . ?
C29 C31 1.379(3) . ?
C30 O6 1.201(3) . ?
C30 O5 1.375(3) . ?
C31 C32 1.371(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.382(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
N1 S1 1.644(2) . ?
O1 S1 1.425(2) . ?
O2 S1 1.424(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 C3 118.3(3) . . ?
C7 C2 C1 121.0(3) . . ?
C3 C2 C1 120.7(3) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 S1 121.2(2) . . ?
C4 C5 S1 119.0(2) . . ?
C7 C6 C5 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 121.7(3) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
C9 C8 C13 120.7(3) . . ?
C9 C8 N1 121.7(2) . . ?
C13 C8 N1 117.5(2) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C8 118.8(2) . . ?
C12 C13 C14 124.2(2) . . ?
C8 C13 C14 116.8(2) . . ?
C26 C14 C13 116.77(17) . . ?
C26 C14 C15 109.32(16) . . ?
C13 C14 C15 111.34(17) . . ?
C26 C14 H14 106.2 . . ?
C13 C14 H14 106.2 . . ?
C15 C14 H14 106.2 . . ?
C17 C15 C18 110.14(17) . . ?
C17 C15 C14 107.21(17) . . ?
C18 C15 C14 109.23(16) . . ?
C17 C15 C16 110.28(18) . . ?
C18 C15 C16 108.31(17) . . ?
C14 C15 C16 111.67(17) . . ?
N1 C16 C15 113.95(18) . . ?
N1 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
N1 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N2 C17 C15 177.7(2) . . ?
O4 C18 C19 105.82(16) . . ?
O4 C18 C15 111.13(16) . . ?
C19 C18 C15 114.65(17) . . ?
O4 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C15 C18 H18 108.3 . . ?
C20 C19 C24 119.0(2) . . ?
C20 C19 C18 120.6(2) . . ?
C24 C19 C18 120.3(2) . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.6(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 119.5(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
O3 C24 C23 124.9(3) . . ?
O3 C24 C19 115.8(2) . . ?
C23 C24 C19 119.4(3) . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C30 119.55(19) . . ?
C27 C26 C14 122.54(18) . . ?
C30 C26 C14 117.50(18) . . ?
O4 C27 C26 124.29(18) . . ?
O4 C27 C28 113.72(17) . . ?
C26 C27 C28 121.98(19) . . ?
C29 C28 C34 118.9(2) . . ?
C29 C28 C27 116.86(19) . . ?
C34 C28 C27 124.2(2) . . ?
O5 C29 C31 116.8(2) . . ?
O5 C29 C28 121.56(19) . . ?
C31 C29 C28 121.6(2) . . ?
O6 C30 O5 116.8(2) . . ?
O6 C30 C26 125.3(2) . . ?
O5 C30 C26 117.86(19) . . ?
C32 C31 C29 118.3(2) . . ?
C32 C31 H31 120.9 . . ?
C29 C31 H31 120.9 . . ?
C31 C32 C33 121.2(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C28 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C28 C34 H34 120.1 . . ?
C8 N1 C16 113.37(19) . . ?
C8 N1 S1 120.42(16) . . ?
C16 N1 S1 121.10(18) . . ?
C24 O3 C25 117.8(2) . . ?
C27 O4 C18 117.48(15) . . ?
C29 O5 C30 121.93(17) . . ?
O2 S1 O1 121.08(16) . . ?
O2 S1 N1 105.74(13) . . ?
O1 S1 N1 106.42(14) . . ?
O2 S1 C5 109.19(16) . . ?
O1 S1 C5 107.56(14) . . ?
N1 S1 C5 105.86(11) . . ?

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
C7 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 C4 -179.3(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C3 C4 C5 S1 174.3(2) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
S1 C5 C6 C7 -173.5(2) . . . . ?
C5 C6 C7 C2 -1.0(4) . . . . ?
C3 C2 C7 C6 1.0(4) . . . . ?
C1 C2 C7 C6 180.0(3) . . . . ?
C13 C8 C9 C10 -0.3(4) . . . . ?
N1 C8 C9 C10 176.5(2) . . . . ?
C8 C9 C10 C11 -2.4(4) . . . . ?
C9 C10 C11 C12 2.4(4) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C8 -2.8(3) . . . . ?
C11 C12 C13 C14 171.8(2) . . . . ?
C9 C8 C13 C12 2.9(3) . . . . ?
N1 C8 C13 C12 -174.0(2) . . . . ?
C9 C8 C13 C14 -172.1(2) . . . . ?
N1 C8 C13 C14 11.0(3) . . . . ?
C12 C13 C14 C26 9.4(3) . . . . ?
C8 C13 C14 C26 -175.91(19) . . . . ?
C12 C13 C14 C15 135.9(2) . . . . ?
C8 C13 C14 C15 -49.4(2) . . . . ?
C26 C14 C15 C17 -74.2(2) . . . . ?
C13 C14 C15 C17 155.28(17) . . . . ?
C26 C14 C15 C18 45.1(2) . . . . ?
C13 C14 C15 C18 -85.4(2) . . . . ?
C26 C14 C15 C16 164.87(18) . . . . ?
C13 C14 C15 C16 34.4(2) . . . . ?
C17 C15 C16 N1 -105.5(2) . . . . ?
C18 C15 C16 N1 133.9(2) . . . . ?
C14 C15 C16 N1 13.6(3) . . . . ?
C18 C15 C17 N2 -148(6) . . . . ?
C14 C15 C17 N2 -29(6) . . . . ?
C16 C15 C17 N2 93(6) . . . . ?
C17 C15 C18 O4 58.9(2) . . . . ?
C14 C15 C18 O4 -58.6(2) . . . . ?
C16 C15 C18 O4 179.53(17) . . . . ?
C17 C15 C18 C19 -61.1(2) . . . . ?
C14 C15 C18 C19 -178.57(18) . . . . ?
C16 C15 C18 C19 59.6(2) . . . . ?
O4 C18 C19 C20 -47.5(3) . . . . ?
C15 C18 C19 C20 75.3(3) . . . . ?
O4 C18 C19 C24 130.6(2) . . . . ?
C15 C18 C19 C24 -106.6(2) . . . . ?
C24 C19 C20 C21 1.3(4) . . . . ?
C18 C19 C20 C21 179.5(2) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C24 -0.3(5) . . . . ?
C22 C23 C24 O3 -178.9(3) . . . . ?
C22 C23 C24 C19 1.0(4) . . . . ?
C20 C19 C24 O3 178.4(2) . . . . ?
C18 C19 C24 O3 0.3(3) . . . . ?
C20 C19 C24 C23 -1.5(4) . . . . ?
C18 C19 C24 C23 -179.7(2) . . . . ?
C13 C14 C26 C27 110.9(2) . . . . ?
C15 C14 C26 C27 -16.6(3) . . . . ?
C13 C14 C26 C30 -76.5(2) . . . . ?
C15 C14 C26 C30 156.01(18) . . . . ?
C30 C26 C27 O4 -175.35(18) . . . . ?
C14 C26 C27 O4 -2.9(3) . . . . ?
C30 C26 C27 C28 3.9(3) . . . . ?
C14 C26 C27 C28 176.31(18) . . . . ?
O4 C27 C28 C29 179.06(17) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
O4 C27 C28 C34 -4.0(3) . . . . ?
C26 C27 C28 C34 176.8(2) . . . . ?
C34 C28 C29 O5 -178.16(19) . . . . ?
C27 C28 C29 O5 -1.0(3) . . . . ?
C34 C28 C29 C31 -0.1(3) . . . . ?
C27 C28 C29 C31 177.10(19) . . . . ?
C27 C26 C30 O6 174.4(2) . . . . ?
C14 C26 C30 O6 1.6(3) . . . . ?
C27 C26 C30 O5 -6.3(3) . . . . ?
C14 C26 C30 O5 -179.08(17) . . . . ?
O5 C29 C31 C32 177.3(2) . . . . ?
C28 C29 C31 C32 -0.9(3) . . . . ?
C29 C31 C32 C33 0.9(4) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C32 C33 C34 C28 -1.1(4) . . . . ?
C29 C28 C34 C33 1.0(3) . . . . ?
C27 C28 C34 C33 -175.9(2) . . . . ?
C9 C8 N1 C16 -135.3(2) . . . . ?
C13 C8 N1 C16 41.6(3) . . . . ?
C9 C8 N1 S1 69.7(3) . . . . ?
C13 C8 N1 S1 -113.4(2) . . . . ?
C15 C16 N1 C8 -53.5(3) . . . . ?
C15 C16 N1 S1 101.3(2) . . . . ?
C23 C24 O3 C25 13.7(4) . . . . ?
C19 C24 O3 C25 -166.2(2) . . . . ?
C26 C27 O4 C18 -9.8(3) . . . . ?
C28 C27 O4 C18 170.96(16) . . . . ?
C19 C18 O4 C27 165.90(17) . . . . ?
C15 C18 O4 C27 40.9(2) . . . . ?
C31 C29 O5 C30 -179.81(19) . . . . ?
C28 C29 O5 C30 -1.6(3) . . . . ?
O6 C30 O5 C29 -175.4(2) . . . . ?
C26 C30 O5 C29 5.2(3) . . . . ?
C8 N1 S1 O2 -179.7(2) . . . . ?
C16 N1 S1 O2 27.3(2) . . . . ?
C8 N1 S1 O1 -49.7(2) . . . . ?
C16 N1 S1 O1 157.22(19) . . . . ?
C8 N1 S1 C5 64.5(2) . . . . ?
C16 N1 S1 C5 -88.5(2) . . . . ?
C6 C5 S1 O2 -17.5(2) . . . . ?
C4 C5 S1 O2 168.6(2) . . . . ?
C6 C5 S1 O1 -150.6(2) . . . . ?
C4 C5 S1 O1 35.5(2) . . . . ?
C6 C5 S1 N1 95.9(2) . . . . ?
C4 C5 S1 N1 -78.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.038


_database_code_depnum_ccdc_archive 'CCDC 902984'
