# Electronic Supplementary Material (ESI) for ChemComm.
# 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.
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data_MDS_242

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H31 N O3 S2'
_chemical_formula_sum            'C36 H31 N O3 S2'
_chemical_formula_weight         589.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 2(1)/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                   16.0175(3)
_cell_length_b                   9.6290(2)
_cell_length_c                   19.5279(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5700(10)
_cell_angle_gamma                90.00
_cell_volume                     2978.21(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    19709
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9378
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Estimated minimum and maximum transmission from 
SADABS: 0.6402 and 0.7456
The given Tmin and Tmax were generated using the SHELX SIZE command.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34108
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6813
_reflns_number_gt                5113
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
OLEX2 (Dolomanov, O.V., Bourhis, L.J., Gildea, R.J., Howard, J.A.K,
& Puschmann, H., 2009)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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 > 2σ(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)+(0.0504P)²+1.1328P] 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         6813
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.36022(11) 1.32774(18) 0.37720(10) 0.0201(4) Uani 1 1 d . . .
C2 C 0.38688(12) 1.3281(2) 0.44836(10) 0.0258(4) Uani 1 1 d . . .
H2 H 0.3470 1.3261 0.4798 0.031 Uiso 1 1 calc R . .
C3 C 0.47310(13) 1.3313(2) 0.47255(10) 0.0275(4) Uani 1 1 d . . .
H3 H 0.4919 1.3306 0.5210 0.033 Uiso 1 1 calc R . .
C4 C 0.53248(12) 1.33561(19) 0.42710(10) 0.0241(4) Uani 1 1 d . . .
C5 C 0.50345(12) 1.33793(19) 0.35597(10) 0.0219(4) Uani 1 1 d . . .
H5 H 0.5430 1.3431 0.3243 0.026 Uiso 1 1 calc R . .
C6 C 0.41792(11) 1.33275(18) 0.33097(10) 0.0206(4) Uani 1 1 d . . .
H6 H 0.3989 1.3326 0.2825 0.025 Uiso 1 1 calc R . .
C7 C 0.62540(13) 1.3371(2) 0.45443(11) 0.0335(5) Uani 1 1 d . . .
H7A H 0.6360 1.3996 0.4944 0.050 Uiso 1 1 calc R . .
H7B H 0.6568 1.3695 0.4181 0.050 Uiso 1 1 calc R . .
H7C H 0.6439 1.2430 0.4686 0.050 Uiso 1 1 calc R . .
C8 C 0.19295(11) 1.10492(19) 0.41733(10) 0.0205(4) Uani 1 1 d . . .
C9 C 0.24539(12) 1.04890(19) 0.47347(10) 0.0243(4) Uani 1 1 d . . .
H9 H 0.3034 1.0334 0.4709 0.029 Uiso 1 1 calc R . .
C10 C 0.21276(14) 1.0156(2) 0.53343(11) 0.0311(5) Uani 1 1 d . . .
H10 H 0.2478 0.9735 0.5713 0.037 Uiso 1 1 calc R . .
C11 C 0.12917(14) 1.0439(2) 0.53778(12) 0.0359(5) Uani 1 1 d . . .
H11 H 0.1068 1.0214 0.5788 0.043 Uiso 1 1 calc R . .
C12 C 0.07799(13) 1.1048(2) 0.48264(12) 0.0325(5) Uani 1 1 d . . .
H12 H 0.0210 1.1264 0.4866 0.039 Uiso 1 1 calc R . .
C13 C 0.10897(12) 1.1348(2) 0.42164(11) 0.0255(4) Uani 1 1 d . . .
H13 H 0.0734 1.1749 0.3835 0.031 Uiso 1 1 calc R . .
C14 C 0.26393(11) 1.05042(19) 0.31178(9) 0.0189(4) Uani 1 1 d . . .
C15 C 0.23327(11) 0.89869(18) 0.30318(9) 0.0177(4) Uani 1 1 d . . .
C16 C 0.14002(11) 0.87642(19) 0.31031(9) 0.0192(4) Uani 1 1 d . . .
C17 C 0.11208(12) 0.7676(2) 0.34791(10) 0.0235(4) Uani 1 1 d . . .
H17 H 0.1520 0.7067 0.3732 0.028 Uiso 1 1 calc R . .
C18 C 0.02584(12) 0.7472(2) 0.34884(11) 0.0300(5) Uani 1 1 d . . .
H18 H 0.0076 0.6739 0.3756 0.036 Uiso 1 1 calc R . .
C19 C -0.03280(12) 0.8330(2) 0.31104(11) 0.0300(5) Uani 1 1 d . . .
H19 H -0.0914 0.8178 0.3110 0.036 Uiso 1 1 calc R . .
C20 C -0.00613(12) 0.9414(2) 0.27314(11) 0.0296(5) Uani 1 1 d . . .
H20 H -0.0465 1.0007 0.2473 0.035 Uiso 1 1 calc R . .
C21 C 0.07959(11) 0.9637(2) 0.27276(10) 0.0239(4) Uani 1 1 d . . .
H21 H 0.0974 1.0388 0.2469 0.029 Uiso 1 1 calc R . .
C22 C 0.25435(11) 0.84244(18) 0.23202(9) 0.0184(4) Uani 1 1 d . . .
H22 H 0.3148 0.8662 0.2306 0.022 Uiso 1 1 calc R . .
C23 C 0.24856(12) 0.68562(19) 0.22953(9) 0.0206(4) Uani 1 1 d . . .
H23 H 0.2038 0.6421 0.2483 0.025 Uiso 1 1 calc R . .
C24 C 0.30225(12) 0.6067(2) 0.20280(10) 0.0256(4) Uani 1 1 d . . .
H24A H 0.3476 0.6477 0.1837 0.031 Uiso 1 1 calc R . .
H24B H 0.2958 0.5086 0.2025 0.031 Uiso 1 1 calc R . .
C25 C 0.20346(11) 0.90710(19) 0.16710(10) 0.0208(4) Uani 1 1 d . . .
C26 C 0.13296(14) 0.8406(2) 0.13129(11) 0.0348(5) Uani 1 1 d . . .
H26 H 0.1126 0.7581 0.1497 0.042 Uiso 1 1 calc R . .
C27 C 0.09202(15) 0.8931(3) 0.06904(12) 0.0441(6) Uani 1 1 d . . .
H27 H 0.0437 0.8465 0.0457 0.053 Uiso 1 1 calc R . .
C28 C 0.12056(14) 1.0119(2) 0.04068(12) 0.0373(5) Uani 1 1 d . . .
H28 H 0.0934 1.0456 -0.0027 0.045 Uiso 1 1 calc R . .
C29 C 0.18888(13) 1.0810(2) 0.07598(11) 0.0313(5) Uani 1 1 d . . .
H29 H 0.2079 1.1646 0.0576 0.038 Uiso 1 1 calc R . .
C30 C 0.23025(12) 1.0295(2) 0.13848(10) 0.0249(4) Uani 1 1 d . . .
H30 H 0.2775 1.0782 0.1621 0.030 Uiso 1 1 calc R . .
C31 C 0.40542(11) 0.82100(19) 0.36286(10) 0.0203(4) Uani 1 1 d . . .
C32 C 0.44620(11) 0.7083(2) 0.33754(10) 0.0226(4) Uani 1 1 d . . .
H32 H 0.4146 0.6290 0.3203 0.027 Uiso 1 1 calc R . .
C33 C 0.53294(12) 0.7118(2) 0.33748(10) 0.0253(4) Uani 1 1 d . . .
H33 H 0.5603 0.6352 0.3196 0.030 Uiso 1 1 calc R . .
C34 C 0.57978(12) 0.8263(2) 0.36330(10) 0.0272(4) Uani 1 1 d . . .
H34 H 0.6392 0.8278 0.3639 0.033 Uiso 1 1 calc R . .
C35 C 0.53931(12) 0.9388(2) 0.38833(11) 0.0294(5) Uani 1 1 d . . .
H35 H 0.5713 1.0175 0.4059 0.035 Uiso 1 1 calc R . .
C36 C 0.45255(12) 0.9372(2) 0.38801(10) 0.0250(4) Uani 1 1 d . . .
H36 H 0.4253 1.0150 0.4048 0.030 Uiso 1 1 calc R . .
N1 N 0.22778(9) 1.14269(15) 0.35526(8) 0.0192(3) Uani 1 1 d . . .
O1 O 0.20609(8) 1.38471(14) 0.39464(8) 0.0324(3) Uani 1 1 d . . .
O2 O 0.23464(8) 1.34671(14) 0.27486(7) 0.0292(3) Uani 1 1 d . . .
O3 O 0.31933(8) 1.09147(13) 0.28091(7) 0.0235(3) Uani 1 1 d . . .
S1 S 0.25128(3) 1.31469(5) 0.34690(3) 0.02207(12) Uani 1 1 d . . .
S2 S 0.29781(3) 0.80058(5) 0.37476(2) 0.01979(12) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C6 1.386(3) . ?
C1 C2 1.392(3) . ?
C1 S1 1.7615(18) . ?
C2 C3 1.392(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(3) . ?
C4 C7 1.505(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.387(3) . ?
C8 C13 1.390(3) . ?
C8 N1 1.454(2) . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O3 1.211(2) . ?
C14 N1 1.411(2) . ?
C14 C15 1.542(2) . ?
C15 C16 1.536(2) . ?
C15 C22 1.574(2) . ?
C15 S2 1.8667(18) . ?
C16 C17 1.391(3) . ?
C16 C21 1.403(3) . ?
C17 C18 1.398(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.513(2) . ?
C22 C25 1.533(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.313(3) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9500 . ?
C24 H24B 0.9500 . ?
C25 C26 1.392(3) . ?
C25 C30 1.399(3) . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.394(3) . ?
C31 C36 1.398(3) . ?
C31 S2 1.7841(18) . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N1 S1 1.7116(15) . ?
O1 S1 1.4315(14) . ?
O2 S1 1.4260(14) . ?

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
C6 C1 C2 121.02(17) . . ?
C6 C1 S1 120.47(14) . . ?
C2 C1 S1 118.48(14) . . ?
C1 C2 C3 118.71(18) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 121.39(18) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.39(18) . . ?
C3 C4 C7 120.45(18) . . ?
C5 C4 C7 121.15(18) . . ?
C6 C5 C4 120.97(18) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 119.50(18) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 120.66(17) . . ?
C9 C8 N1 119.59(16) . . ?
C13 C8 N1 119.59(17) . . ?
C8 C9 C10 119.76(18) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 119.7(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.22(19) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.68(19) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 118.83(19) . . ?
C12 C13 H13 120.6 . . ?
C8 C13 H13 120.6 . . ?
O3 C14 N1 119.39(16) . . ?
O3 C14 C15 120.00(16) . . ?
N1 C14 C15 120.61(15) . . ?
C16 C15 C14 114.87(14) . . ?
C16 C15 C22 111.80(14) . . ?
C14 C15 C22 108.38(14) . . ?
C16 C15 S2 107.40(12) . . ?
C14 C15 S2 105.43(11) . . ?
C22 C15 S2 108.62(12) . . ?
C17 C16 C21 118.42(16) . . ?
C17 C16 C15 123.15(16) . . ?
C21 C16 C15 118.25(16) . . ?
C16 C17 C18 120.60(18) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 120.25(19) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.88(18) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 120.24(19) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.59(18) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C23 C22 C25 110.86(14) . . ?
C23 C22 C15 110.58(15) . . ?
C25 C22 C15 115.63(14) . . ?
C23 C22 H22 106.4 . . ?
C25 C22 H22 106.4 . . ?
C15 C22 H22 106.4 . . ?
C24 C23 C22 123.36(17) . . ?
C24 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C23 C24 H24A 120.0 . . ?
C23 C24 H24B 120.0 . . ?
H24A C24 H24B 120.0 . . ?
C26 C25 C30 117.44(18) . . ?
C26 C25 C22 121.33(17) . . ?
C30 C25 C22 121.03(16) . . ?
C27 C26 C25 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.8(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 119.2(2) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 120.4(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 121.13(18) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C32 C31 C36 119.38(17) . . ?
C32 C31 S2 118.24(14) . . ?
C36 C31 S2 121.61(14) . . ?
C33 C32 C31 120.18(18) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.40(18) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.53(17) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.65(18) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 119.85(18) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C14 N1 C8 125.93(15) . . ?
C14 N1 S1 115.85(12) . . ?
C8 N1 S1 116.02(12) . . ?
O2 S1 O1 120.16(9) . . ?
O2 S1 N1 106.97(8) . . ?
O1 S1 N1 104.71(8) . . ?
O2 S1 C1 110.25(9) . . ?
O1 S1 C1 108.62(9) . . ?
N1 S1 C1 104.95(8) . . ?
C31 S2 C15 106.53(8) . . ?

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 -1.0(3) . . . . ?
S1 C1 C2 C3 176.82(14) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C2 C3 C4 C7 -179.13(18) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C7 C4 C5 C6 178.21(17) . . . . ?
C4 C5 C6 C1 1.2(3) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
S1 C1 C6 C5 -177.67(14) . . . . ?
C13 C8 C9 C10 3.3(3) . . . . ?
N1 C8 C9 C10 178.56(17) . . . . ?
C8 C9 C10 C11 -2.7(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 C13 1.9(3) . . . . ?
C11 C12 C13 C8 -1.3(3) . . . . ?
C9 C8 C13 C12 -1.3(3) . . . . ?
N1 C8 C13 C12 -176.56(17) . . . . ?
O3 C14 C15 C16 -149.24(16) . . . . ?
N1 C14 C15 C16 30.5(2) . . . . ?
O3 C14 C15 C22 -23.4(2) . . . . ?
N1 C14 C15 C22 156.36(15) . . . . ?
O3 C14 C15 S2 92.74(17) . . . . ?
N1 C14 C15 S2 -87.50(16) . . . . ?
C14 C15 C16 C17 -136.18(18) . . . . ?
C22 C15 C16 C17 99.8(2) . . . . ?
S2 C15 C16 C17 -19.3(2) . . . . ?
C14 C15 C16 C21 48.8(2) . . . . ?
C22 C15 C16 C21 -75.2(2) . . . . ?
S2 C15 C16 C21 165.75(14) . . . . ?
C21 C16 C17 C18 -0.8(3) . . . . ?
C15 C16 C17 C18 -175.76(17) . . . . ?
C16 C17 C18 C19 1.5(3) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C16 0.4(3) . . . . ?
C17 C16 C21 C20 -0.2(3) . . . . ?
C15 C16 C21 C20 175.04(17) . . . . ?
C16 C15 C22 C23 -68.20(19) . . . . ?
C14 C15 C22 C23 164.19(14) . . . . ?
S2 C15 C22 C23 50.13(16) . . . . ?
C16 C15 C22 C25 58.8(2) . . . . ?
C14 C15 C22 C25 -68.79(18) . . . . ?
S2 C15 C22 C25 177.15(12) . . . . ?
C25 C22 C23 C24 90.7(2) . . . . ?
C15 C22 C23 C24 -139.68(18) . . . . ?
C23 C22 C25 C26 28.5(2) . . . . ?
C15 C22 C25 C26 -98.4(2) . . . . ?
C23 C22 C25 C30 -146.18(17) . . . . ?
C15 C22 C25 C30 86.9(2) . . . . ?
C30 C25 C26 C27 1.0(3) . . . . ?
C22 C25 C26 C27 -173.8(2) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C26 C27 C28 C29 -2.1(4) . . . . ?
C27 C28 C29 C30 1.9(3) . . . . ?
C28 C29 C30 C25 -0.3(3) . . . . ?
C26 C25 C30 C29 -1.2(3) . . . . ?
C22 C25 C30 C29 173.70(17) . . . . ?
C36 C31 C32 C33 0.1(3) . . . . ?
S2 C31 C32 C33 -170.06(15) . . . . ?
C31 C32 C33 C34 0.8(3) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C31 0.6(3) . . . . ?
C32 C31 C36 C35 -0.8(3) . . . . ?
S2 C31 C36 C35 169.03(15) . . . . ?
O3 C14 N1 C8 -149.73(17) . . . . ?
C15 C14 N1 C8 30.5(2) . . . . ?
O3 C14 N1 S1 12.6(2) . . . . ?
C15 C14 N1 S1 -167.13(12) . . . . ?
C9 C8 N1 C14 63.6(2) . . . . ?
C13 C8 N1 C14 -121.15(19) . . . . ?
C9 C8 N1 S1 -98.77(17) . . . . ?
C13 C8 N1 S1 76.51(19) . . . . ?
C14 N1 S1 O2 50.16(14) . . . . ?
C8 N1 S1 O2 -145.68(13) . . . . ?
C14 N1 S1 O1 178.71(13) . . . . ?
C8 N1 S1 O1 -17.14(15) . . . . ?
C14 N1 S1 C1 -66.98(14) . . . . ?
C8 N1 S1 C1 97.18(14) . . . . ?
C6 C1 S1 O2 -15.01(18) . . . . ?
C2 C1 S1 O2 167.16(15) . . . . ?
C6 C1 S1 O1 -148.59(15) . . . . ?
C2 C1 S1 O1 33.58(17) . . . . ?
C6 C1 S1 N1 99.86(16) . . . . ?
C2 C1 S1 N1 -77.97(16) . . . . ?
C32 C31 S2 C15 -105.81(15) . . . . ?
C36 C31 S2 C15 84.27(17) . . . . ?
C16 C15 S2 C31 177.21(12) . . . . ?
C14 C15 S2 C31 -59.86(13) . . . . ?
C22 C15 S2 C31 56.12(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.060
_database_code_depnum_ccdc_archive 'CCDC 984457'
