# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dm13502_0m
_database_code_depnum_ccdc_archive 'CCDC 958985'
_audit_update_record             
;
2013-09-03 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H26 N O2 S'
_chemical_formula_weight         344.48

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6248(11)
_cell_length_b                   9.8158(12)
_cell_length_c                   11.6537(14)
_cell_angle_alpha                99.050(2)
_cell_angle_beta                 101.411(2)
_cell_angle_gamma                96.596(2)
_cell_volume                     944.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    4003
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      30.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             370
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.183
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9391
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         30.556
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5696
_reflns_number_gt                4719
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²+0.2291P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5696
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.34077(14) 0.41913(12) 0.82923(10) 0.0199(2) Uani 1 1 d . . . . .
O1 O 0.07624(12) 0.41528(10) 0.88390(9) 0.0248(2) Uani 1 1 d . . . . .
O2 O 0.32721(13) 0.46924(10) 1.03908(8) 0.0234(2) Uani 1 1 d . . . . .
S1 S 0.23963(4) 0.48163(3) 0.92302(3) 0.01761(10) Uani 1 1 d . . . . .
C1 C 0.31595(17) 0.29886(15) 0.49842(12) 0.0231(3) Uani 1 1 d . . . . .
C2 C 0.29826(16) 0.28973(14) 0.62265(12) 0.0210(3) Uani 1 1 d . . . . .
H2 H 0.2351 0.2019 0.6324 0.025 Uiso 1 1 calc R U . . .
C3 C 0.44959(17) 0.27392(14) 0.58005(12) 0.0231(3) Uani 1 1 d . . . . .
C4 C 0.23862(18) 0.32320(15) 0.39472(13) 0.0255(3) Uani 1 1 d . . . . .
C5 C 0.3150(2) 0.3229(2) 0.28937(15) 0.0374(4) Uani 1 1 d . . . . .
H5A H 0.4251 0.3040 0.3111 0.056 Uiso 1 1 calc R U . . .
H5B H 0.3157 0.4141 0.2651 0.056 Uiso 1 1 calc R U . . .
H5C H 0.2539 0.2503 0.2232 0.056 Uiso 1 1 calc R U . . .
C6 C 0.0688(2) 0.35041(19) 0.37787(15) 0.0341(3) Uani 1 1 d . . . . .
H6A H -0.0016 0.2715 0.3230 0.051 Uiso 1 1 calc R U . . .
H6B H 0.0592 0.4357 0.3448 0.051 Uiso 1 1 calc R U . . .
H6C H 0.0376 0.3619 0.4549 0.051 Uiso 1 1 calc R U . . .
C7 C 0.28179(17) 0.42191(15) 0.70199(12) 0.0230(3) Uani 1 1 d . . . . .
H7A H 0.3427 0.5025 0.6808 0.028 Uiso 1 1 calc R U . . .
H7B H 0.1678 0.4347 0.6880 0.028 Uiso 1 1 calc R U . . .
C8 C 0.60049(17) 0.25044(15) 0.61024(14) 0.0264(3) Uani 1 1 d . . . . .
C9 C 0.6721(2) 0.22412(18) 0.73208(15) 0.0333(3) Uani 1 1 d . . . . .
H9A H 0.5890 0.2206 0.7797 0.040 Uiso 1 1 calc R U . . .
H9B H 0.7586 0.3016 0.7735 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7400(2) 0.0853(2) 0.72202(18) 0.0403(4) Uani 1 1 d . . . . .
H10A H 0.7958 0.0739 0.8020 0.048 Uiso 1 1 calc R U . . .
H10B H 0.6511 0.0067 0.6911 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8560(2) 0.0816(2) 0.6396(2) 0.0455(5) Uani 1 1 d . . . . .
H11A H 0.8960 -0.0093 0.6331 0.055 Uiso 1 1 calc R U . . .
H11B H 0.9488 0.1560 0.6736 0.055 Uiso 1 1 calc R U . . .
C12 C 0.7762(2) 0.10230(19) 0.51605(19) 0.0406(4) Uani 1 1 d . . . . .
H12A H 0.6887 0.0239 0.4793 0.049 Uiso 1 1 calc R U . . .
H12B H 0.8554 0.1023 0.4650 0.049 Uiso 1 1 calc R U . . .
C13 C 0.7081(2) 0.24057(18) 0.52279(17) 0.0355(4) Uani 1 1 d . . . . .
H13A H 0.7972 0.3196 0.5477 0.043 Uiso 1 1 calc R U . . .
H13B H 0.6468 0.2470 0.4430 0.043 Uiso 1 1 calc R U . . .
C14 C 0.24092(15) 0.66043(13) 0.91590(11) 0.0174(2) Uani 1 1 d . . . . .
C15 C 0.10648(17) 0.72128(14) 0.92949(13) 0.0227(3) Uani 1 1 d . . . . .
H15 H 0.0156 0.6683 0.9443 0.027 Uiso 1 1 calc R U . . .
C16 C 0.10720(19) 0.86114(15) 0.92107(14) 0.0268(3) Uani 1 1 d . . . . .
H16 H 0.0157 0.9034 0.9304 0.032 Uiso 1 1 calc R U . . .
C17 C 0.23912(19) 0.94056(14) 0.89919(13) 0.0262(3) Uani 1 1 d . . . . .
C18 C 0.37270(19) 0.87717(15) 0.88615(15) 0.0297(3) Uani 1 1 d . . . . .
H18 H 0.4635 0.9301 0.8712 0.036 Uiso 1 1 calc R U . . .
C19 C 0.37502(17) 0.73758(14) 0.89468(14) 0.0250(3) Uani 1 1 d . . . . .
H19 H 0.4669 0.6954 0.8861 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2381(2) 1.09181(17) 0.88931(19) 0.0429(4) Uani 1 1 d . . . . .
H20A H 0.2609 1.1492 0.9692 0.064 Uiso 1 1 calc R U . . .
H20B H 0.1327 1.1035 0.8453 0.064 Uiso 1 1 calc R U . . .
H20C H 0.3199 1.1211 0.8470 0.064 Uiso 1 1 calc R U . . .


_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
N1 C7 1.4751(17) . ?
N1 S1 1.6190(11) . ?
O1 S1 1.4351(11) . ?
O2 S1 1.4433(10) . ?
S1 C14 1.7690(12) . ?
C1 C4 1.3308(19) . ?
C1 C3 1.413(2) . ?
C1 C2 1.5008(19) . ?
C2 C3 1.5009(18) . ?
C2 C7 1.5084(18) . ?
C2 H2 1.0000 . ?
C3 C8 1.336(2) . ?
C4 C6 1.500(2) . ?
C4 C5 1.504(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.506(2) . ?
C8 C13 1.508(2) . ?
C9 C10 1.541(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.518(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.523(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.536(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.3886(18) . ?
C14 C19 1.3940(18) . ?
C15 C16 1.3911(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(2) . ?
C17 C20 1.508(2) . ?
C18 C19 1.3915(19) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 S1 118.22(9) . . ?
O1 S1 O2 118.56(6) . . ?
O1 S1 N1 108.77(6) . . ?
O2 S1 N1 105.89(6) . . ?
O1 S1 C14 106.96(6) . . ?
O2 S1 C14 109.09(6) . . ?
N1 S1 C14 107.07(6) . . ?
C4 C1 C3 155.27(14) . . ?
C4 C1 C2 142.71(13) . . ?
C3 C1 C2 61.92(9) . . ?
C1 C2 C3 56.18(9) . . ?
C1 C2 C7 117.67(11) . . ?
C3 C2 C7 121.16(12) . . ?
C1 C2 H2 116.1 . . ?
C3 C2 H2 116.1 . . ?
C7 C2 H2 116.1 . . ?
C8 C3 C1 152.95(14) . . ?
C8 C3 C2 145.14(14) . . ?
C1 C3 C2 61.91(9) . . ?
C1 C4 C6 120.77(13) . . ?
C1 C4 C5 122.21(14) . . ?
C6 C4 C5 117.02(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C2 112.10(11) . . ?
N1 C7 H7A 109.2 . . ?
C2 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C2 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C3 C8 C9 122.29(14) . . ?
C3 C8 C13 122.34(15) . . ?
C9 C8 C13 115.30(13) . . ?
C8 C9 C10 110.44(14) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 110.91(16) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 111.24(14) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 110.94(15) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C8 C13 C12 110.77(14) . . ?
C8 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C19 120.94(12) . . ?
C15 C14 S1 119.24(10) . . ?
C19 C14 S1 119.81(10) . . ?
C14 C15 C16 118.85(13) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C17 121.47(13) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 118.58(13) . . ?
C16 C17 C20 121.01(14) . . ?
C18 C17 C20 120.41(15) . . ?
C19 C18 C17 120.99(14) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 119.17(13) . . ?
C18 C19 H19 120.4 . . ?
C14 C19 H19 120.4 . . ?
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 . . ?

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 N1 S1 O1 53.35(11) . . . . ?
C7 N1 S1 O2 -178.21(10) . . . . ?
C7 N1 S1 C14 -61.91(11) . . . . ?
C4 C1 C2 C3 -177.0(2) . . . . ?
C4 C1 C2 C7 -66.3(3) . . . . ?
C3 C1 C2 C7 110.61(14) . . . . ?
C4 C1 C3 C8 -5.3(6) . . . . ?
C2 C1 C3 C8 179.1(3) . . . . ?
C4 C1 C3 C2 175.6(3) . . . . ?
C1 C2 C3 C8 -179.3(3) . . . . ?
C7 C2 C3 C8 76.3(3) . . . . ?
C7 C2 C3 C1 -104.37(14) . . . . ?
C3 C1 C4 C6 -175.7(3) . . . . ?
C2 C1 C4 C6 -2.1(3) . . . . ?
C3 C1 C4 C5 5.2(4) . . . . ?
C2 C1 C4 C5 178.77(18) . . . . ?
S1 N1 C7 C2 -139.41(10) . . . . ?
C1 C2 C7 N1 -152.81(12) . . . . ?
C3 C2 C7 N1 -87.48(15) . . . . ?
C1 C3 C8 C9 -177.1(2) . . . . ?
C2 C3 C8 C9 1.5(3) . . . . ?
C1 C3 C8 C13 -0.6(4) . . . . ?
C2 C3 C8 C13 178.09(18) . . . . ?
C3 C8 C9 C10 124.84(16) . . . . ?
C13 C8 C9 C10 -51.94(19) . . . . ?
C8 C9 C10 C11 53.7(2) . . . . ?
C9 C10 C11 C12 -57.7(2) . . . . ?
C10 C11 C12 C13 57.4(2) . . . . ?
C3 C8 C13 C12 -125.00(17) . . . . ?
C9 C8 C13 C12 51.8(2) . . . . ?
C11 C12 C13 C8 -53.0(2) . . . . ?
O1 S1 C14 C15 28.23(12) . . . . ?
O2 S1 C14 C15 -101.15(12) . . . . ?
N1 S1 C14 C15 144.69(11) . . . . ?
O1 S1 C14 C19 -150.62(11) . . . . ?
O2 S1 C14 C19 80.00(12) . . . . ?
N1 S1 C14 C19 -34.16(13) . . . . ?
C19 C14 C15 C16 0.3(2) . . . . ?
S1 C14 C15 C16 -178.56(11) . . . . ?
C14 C15 C16 C17 0.1(2) . . . . ?
C15 C16 C17 C18 -0.3(2) . . . . ?
C15 C16 C17 C20 179.53(15) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C20 C17 C18 C19 -179.79(15) . . . . ?
C17 C18 C19 C14 0.4(2) . . . . ?
C15 C14 C19 C18 -0.5(2) . . . . ?
S1 C14 C19 C18 178.30(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15 O1 0.95 2.51 3.2860(17) 138.8 2_567
C19 H19 O2 0.95 2.65 3.4956(17) 148.7 2_667

_refine_diff_density_max         0.817
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-4



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cd214592
_database_code_depnum_ccdc_archive 'CCDC 1031145'
_audit_update_record             
;
2014-10-27 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H31 N O2 S'
_chemical_formula_weight         469.62

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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                   8.5768(9)
_cell_length_b                   10.2978(11)
_cell_length_c                   28.986(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.183(2)
_cell_angle_gamma                90
_cell_volume                     2560.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3928
_cell_measurement_theta_min      4.852
_cell_measurement_theta_max      50.715

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    0.153
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6019
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15060
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.099
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5043
_reflns_number_gt                3943
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+0.5008P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0099(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5043
_refine_ls_number_parameters     313
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.07314(6) 0.70863(4) 0.00142(2) 0.04977(17) Uani 1 1 d . . . . .
N1 N 0.2079(2) 0.61436(16) 0.02100(6) 0.0513(4) Uani 1 1 d D . . . .
O1 O 0.14561(19) 0.82301(13) -0.01544(5) 0.0643(4) Uani 1 1 d . . . . .
O2 O -0.01687(18) 0.63113(13) -0.02954(4) 0.0613(4) Uani 1 1 d . . . . .
C1 C 0.3206(2) 0.66090(19) 0.05514(7) 0.0543(5) Uani 1 1 d . . . . .
H1A H 0.3402 0.7524 0.0497 0.065 Uiso 1 1 calc R U . . .
H1B H 0.4181 0.6149 0.0509 0.065 Uiso 1 1 calc R U . . .
C2 C 0.2685(2) 0.64364(17) 0.10387(6) 0.0464(4) Uani 1 1 d . . . . .
H2 H 0.2222 0.7134 0.1189 0.056 Uiso 1 1 calc R U . . .
C3 C 0.28579(19) 0.53360(17) 0.12622(6) 0.0402(4) Uani 1 1 d . . . . .
C4 C 0.23881(19) 0.45811(16) 0.16860(6) 0.0382(4) Uani 1 1 d . . . . .
C5 C 0.32482(19) 0.40135(17) 0.12811(6) 0.0393(4) Uani 1 1 d . . . . .
C6 C 0.38426(19) 0.29452(17) 0.10985(6) 0.0433(4) Uani 1 1 d . . . . .
C7 C 0.3703(3) 0.16579(19) 0.13312(7) 0.0585(5) Uani 1 1 d . . . . .
H7A H 0.3065 0.1746 0.1605 0.070 Uiso 1 1 calc R U . . .
H7B H 0.4729 0.1363 0.1426 0.070 Uiso 1 1 calc R U . . .
C8 C 0.2980(3) 0.0665(2) 0.10125(9) 0.0732(7) Uani 1 1 d . . . . .
H8A H 0.1897 0.0890 0.0958 0.088 Uiso 1 1 calc R U . . .
H8B H 0.3008 -0.0181 0.1159 0.088 Uiso 1 1 calc R U . . .
C9 C 0.3824(3) 0.0594(2) 0.05551(9) 0.0762(7) Uani 1 1 d . . . . .
H9A H 0.4876 0.0277 0.0605 0.091 Uiso 1 1 calc R U . . .
H9B H 0.3291 -0.0013 0.0353 0.091 Uiso 1 1 calc R U . . .
C10 C 0.3888(3) 0.1900(2) 0.03284(8) 0.0652(6) Uani 1 1 d . . . . .
H10A H 0.2839 0.2170 0.0247 0.078 Uiso 1 1 calc R U . . .
H10B H 0.4486 0.1835 0.0046 0.078 Uiso 1 1 calc R U . . .
C11 C 0.4620(2) 0.2919(2) 0.06374(7) 0.0551(5) Uani 1 1 d . . . . .
H11A H 0.5720 0.2731 0.0677 0.066 Uiso 1 1 calc R U . . .
H11B H 0.4526 0.3765 0.0493 0.066 Uiso 1 1 calc R U . . .
C12 C 0.06743(19) 0.43112(17) 0.17385(6) 0.0422(4) Uani 1 1 d . . . . .
C13 C -0.0115(2) 0.3541(2) 0.14275(7) 0.0521(5) Uani 1 1 d . . . . .
H13 H 0.0421 0.3169 0.1183 0.063 Uiso 1 1 calc R U . . .
C14 C -0.1690(2) 0.3317(3) 0.14747(9) 0.0714(7) Uani 1 1 d . . . . .
H14 H -0.2207 0.2789 0.1264 0.086 Uiso 1 1 calc R U . . .
C15 C -0.2491(3) 0.3864(3) 0.18284(11) 0.0855(9) Uani 1 1 d . . . . .
H15 H -0.3555 0.3714 0.1859 0.103 Uiso 1 1 calc R U . . .
C16 C -0.1729(3) 0.4635(3) 0.21390(9) 0.0833(8) Uani 1 1 d . . . . .
H16 H -0.2277 0.5010 0.2381 0.100 Uiso 1 1 calc R U . . .
C17 C -0.0153(2) 0.4861(2) 0.20954(7) 0.0620(6) Uani 1 1 d . . . . .
H17 H 0.0356 0.5388 0.2308 0.074 Uiso 1 1 calc R U . . .
C18 C 0.32800(19) 0.47927(17) 0.21255(6) 0.0410(4) Uani 1 1 d . . . . .
C19 C 0.3940(2) 0.59687(19) 0.22303(7) 0.0517(5) Uani 1 1 d . . . . .
H19 H 0.3863 0.6648 0.2020 0.062 Uiso 1 1 calc R U . . .
C20 C 0.4717(3) 0.6163(2) 0.26423(8) 0.0636(6) Uani 1 1 d . . . . .
H20 H 0.5155 0.6969 0.2708 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4842(3) 0.5179(3) 0.29519(7) 0.0689(6) Uani 1 1 d . . . . .
H21 H 0.5349 0.5313 0.3232 0.083 Uiso 1 1 calc R U . . .
C22 C 0.4221(3) 0.3993(3) 0.28507(8) 0.0737(7) Uani 1 1 d . . . . .
H22 H 0.4326 0.3313 0.3060 0.088 Uiso 1 1 calc R U . . .
C23 C 0.3439(2) 0.3797(2) 0.24400(7) 0.0594(5) Uani 1 1 d . . . . .
H23 H 0.3015 0.2986 0.2375 0.071 Uiso 1 1 calc R U . . .
C24 C -0.0492(2) 0.75320(17) 0.04726(6) 0.0454(4) Uani 1 1 d . . . . .
C25 C -0.0746(2) 0.88191(17) 0.05736(7) 0.0512(5) Uani 1 1 d . . . . .
H25 H -0.0245 0.9465 0.0406 0.061 Uiso 1 1 calc R U . . .
C26 C -0.1745(2) 0.9141(2) 0.09236(7) 0.0574(5) Uani 1 1 d . . . . .
H26 H -0.1927 1.0013 0.0988 0.069 Uiso 1 1 calc R U . . .
C27 C -0.2484(2) 0.8208(2) 0.11830(7) 0.0571(5) Uani 1 1 d . . . . .
C28 C -0.2217(3) 0.6922(2) 0.10741(8) 0.0622(6) Uani 1 1 d . . . . .
H28 H -0.2714 0.6276 0.1243 0.075 Uiso 1 1 calc R U . . .
C29 C -0.1238(3) 0.65781(19) 0.07241(7) 0.0585(5) Uani 1 1 d . . . . .
H29 H -0.1075 0.5707 0.0655 0.070 Uiso 1 1 calc R U . . .
C30 C -0.3544(3) 0.8570(3) 0.15736(10) 0.0850(8) Uani 1 1 d . . . . .
H30A H -0.4606 0.8400 0.1487 0.127 Uiso 1 1 calc R U . . .
H30B H -0.3423 0.9476 0.1643 0.127 Uiso 1 1 calc R U . . .
H30C H -0.3281 0.8065 0.1841 0.127 Uiso 1 1 calc R U . . .
H1 H 0.173(2) 0.5443(16) 0.0263(7) 0.052(6) Uiso 1 1 d 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 O1 1.4193(14) . ?
S1 O2 1.4260(14) . ?
S1 N1 1.6114(17) . ?
S1 C24 1.7569(19) . ?
N1 C1 1.462(3) . ?
N1 H1 0.798(14) . ?
C1 C2 1.493(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.314(2) . ?
C2 H2 0.9300 . ?
C3 C5 1.403(2) . ?
C3 C4 1.510(2) . ?
C4 C18 1.500(2) . ?
C4 C12 1.504(2) . ?
C4 C5 1.506(2) . ?
C5 C6 1.324(2) . ?
C6 C7 1.492(3) . ?
C6 C11 1.496(3) . ?
C7 C8 1.510(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.514(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.498(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.515(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.377(3) . ?
C12 C17 1.378(3) . ?
C13 C14 1.378(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.358(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.371(3) . ?
C18 C23 1.379(3) . ?
C19 C20 1.380(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.358(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.364(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.380(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.375(2) . ?
C24 C29 1.382(3) . ?
C25 C26 1.370(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(3) . ?
C27 C30 1.502(3) . ?
C28 C29 1.366(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 118.99(9) . . ?
O1 S1 N1 107.86(9) . . ?
O2 S1 N1 105.71(9) . . ?
O1 S1 C24 107.88(9) . . ?
O2 S1 C24 107.38(9) . . ?
N1 S1 C24 108.69(8) . . ?
C1 N1 S1 120.85(13) . . ?
C1 N1 H1 114.6(15) . . ?
S1 N1 H1 109.9(15) . . ?
N1 C1 C2 113.74(15) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 122.40(17) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C5 151.98(17) . . ?
C2 C3 C4 144.67(17) . . ?
C5 C3 C4 62.15(12) . . ?
C18 C4 C12 115.91(14) . . ?
C18 C4 C5 117.94(13) . . ?
C12 C4 C5 119.22(14) . . ?
C18 C4 C3 118.66(14) . . ?
C12 C4 C3 116.16(14) . . ?
C5 C4 C3 55.47(11) . . ?
C6 C5 C3 152.02(17) . . ?
C6 C5 C4 145.51(16) . . ?
C3 C5 C4 62.38(11) . . ?
C5 C6 C7 121.75(17) . . ?
C5 C6 C11 123.05(17) . . ?
C7 C6 C11 115.12(16) . . ?
C6 C7 C8 110.99(18) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C9 111.83(19) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 111.03(19) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 112.21(19) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C6 C11 C10 110.84(16) . . ?
C6 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C17 118.33(17) . . ?
C13 C12 C4 121.27(16) . . ?
C17 C12 C4 120.38(17) . . ?
C12 C13 C14 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.8(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.5(2) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 C23 118.09(17) . . ?
C19 C18 C4 121.73(16) . . ?
C23 C18 C4 120.18(16) . . ?
C18 C19 C20 121.2(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.8(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 120.5(2) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C29 119.94(18) . . ?
C25 C24 S1 120.55(14) . . ?
C29 C24 S1 119.48(14) . . ?
C26 C25 C24 119.37(18) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 121.71(19) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 117.9(2) . . ?
C26 C27 C30 121.3(2) . . ?
C28 C27 C30 120.8(2) . . ?
C29 C28 C27 121.4(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C24 119.65(19) . . ?
C28 C29 H29 120.2 . . ?
C24 C29 H29 120.2 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 N1 C1 53.54(16) . . . . ?
O2 S1 N1 C1 -178.17(14) . . . . ?
C24 S1 N1 C1 -63.17(16) . . . . ?
S1 N1 C1 C2 88.70(19) . . . . ?
N1 C1 C2 C3 83.2(2) . . . . ?
C1 C2 C3 C5 -8.0(5) . . . . ?
C1 C2 C3 C4 -166.7(2) . . . . ?
C2 C3 C4 C18 -85.3(3) . . . . ?
C5 C3 C4 C18 105.79(16) . . . . ?
C2 C3 C4 C12 60.1(3) . . . . ?
C5 C3 C4 C12 -108.80(16) . . . . ?
C2 C3 C4 C5 168.9(3) . . . . ?
C2 C3 C5 C6 10.1(6) . . . . ?
C4 C3 C5 C6 176.4(4) . . . . ?
C2 C3 C5 C4 -166.3(4) . . . . ?
C18 C4 C5 C6 75.9(3) . . . . ?
C12 C4 C5 C6 -73.8(3) . . . . ?
C3 C4 C5 C6 -177.0(3) . . . . ?
C18 C4 C5 C3 -107.10(17) . . . . ?
C12 C4 C5 C3 103.20(16) . . . . ?
C3 C5 C6 C7 -172.5(3) . . . . ?
C4 C5 C6 C7 1.9(4) . . . . ?
C3 C5 C6 C11 4.2(4) . . . . ?
C4 C5 C6 C11 178.5(2) . . . . ?
C5 C6 C7 C8 125.5(2) . . . . ?
C11 C6 C7 C8 -51.4(2) . . . . ?
C6 C7 C8 C9 52.7(3) . . . . ?
C7 C8 C9 C10 -55.7(3) . . . . ?
C8 C9 C10 C11 55.6(3) . . . . ?
C5 C6 C11 C10 -125.85(19) . . . . ?
C7 C6 C11 C10 51.0(2) . . . . ?
C9 C10 C11 C6 -52.4(2) . . . . ?
C18 C4 C12 C13 -149.35(17) . . . . ?
C5 C4 C12 C13 0.9(2) . . . . ?
C3 C4 C12 C13 64.3(2) . . . . ?
C18 C4 C12 C17 32.3(2) . . . . ?
C5 C4 C12 C17 -177.39(17) . . . . ?
C3 C4 C12 C17 -114.07(19) . . . . ?
C17 C12 C13 C14 -0.6(3) . . . . ?
C4 C12 C13 C14 -178.98(17) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C12 -0.1(4) . . . . ?
C13 C12 C17 C16 0.4(3) . . . . ?
C4 C12 C17 C16 178.75(19) . . . . ?
C12 C4 C18 C19 -114.26(19) . . . . ?
C5 C4 C18 C19 95.1(2) . . . . ?
C3 C4 C18 C19 31.2(2) . . . . ?
C12 C4 C18 C23 64.9(2) . . . . ?
C5 C4 C18 C23 -85.7(2) . . . . ?
C3 C4 C18 C23 -149.56(18) . . . . ?
C23 C18 C19 C20 -1.2(3) . . . . ?
C4 C18 C19 C20 177.97(17) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C20 C21 C22 C23 -1.4(4) . . . . ?
C19 C18 C23 C22 1.0(3) . . . . ?
C4 C18 C23 C22 -178.24(19) . . . . ?
C21 C22 C23 C18 0.3(3) . . . . ?
O1 S1 C24 C25 7.35(19) . . . . ?
O2 S1 C24 C25 -122.03(16) . . . . ?
N1 S1 C24 C25 124.06(16) . . . . ?
O1 S1 C24 C29 -174.55(16) . . . . ?
O2 S1 C24 C29 56.07(18) . . . . ?
N1 S1 C24 C29 -57.84(18) . . . . ?
C29 C24 C25 C26 -0.1(3) . . . . ?
S1 C24 C25 C26 177.94(15) . . . . ?
C24 C25 C26 C27 1.1(3) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C25 C26 C27 C30 178.4(2) . . . . ?
C26 C27 C28 C29 0.7(3) . . . . ?
C30 C27 C28 C29 -179.1(2) . . . . ?
C27 C28 C29 C24 0.2(3) . . . . ?
C25 C24 C29 C28 -0.5(3) . . . . ?
S1 C24 C29 C28 -178.57(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C29 H29 O2 0.93 2.56 3.444(2) 159.1 3_565
N1 H1 O2 0.798(14) 2.248(15) 3.023(2) 164(2) 3_565

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-4



