# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1474946'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            SKL-20150205
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H22 N O5 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         400.45

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.9971(2)
_cell_length_b                   10.9922(2)
_cell_length_c                   18.9189(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.6089(10)
_cell_angle_gamma                90
_cell_volume                     2074.88(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.1572
_cell_measurement_theta_max      23.8046
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844

_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            72298
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_special_details          
;
;

_reflns_number_total             5175
_reflns_number_gt                3292
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1480
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_number_reflns         5175
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+0.8910P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.75760(6) -0.00181(5) 0.08264(3) 0.04550(17) Uani d . . . 1 . .
C C8 0.8050(2) 0.10729(19) -0.03873(10) 0.0435(5) Uani d . . . 1 . .
H H8 0.7159 0.1406 -0.0315 0.052 Uiso calc U . R 1 . .
C C15 0.6703(2) 0.1220(2) 0.11693(10) 0.0439(5) Uani d . . . 1 . .
C C20 0.7242(2) 0.1847(2) 0.17513(12) 0.0577(6) Uani d . . . 1 . .
H H20 0.8075 0.1627 0.1959 0.069 Uiso calc U . R 1 . .
C C7 0.7935(2) 0.0131(2) -0.09891(11) 0.0462(5) Uani d . . . 1 . .
C C6 0.6951(2) 0.0346(2) -0.15965(11) 0.0487(5) Uani d . . . 1 . .
C C12 0.7856(3) 0.3891(2) -0.00425(13) 0.0567(6) Uani d . . . 1 . .
C C16 0.5471(2) 0.1556(2) 0.08537(12) 0.0550(6) Uani d . . . 1 . .
H H16 0.5106 0.1141 0.0459 0.066 Uiso calc U . R 1 . .
C C9 0.8974(2) 0.2105(2) -0.06015(12) 0.0535(6) Uani d . . . 1 . .
H H9A 0.9863 0.1778 -0.0655 0.064 Uiso calc U . R 1 . .
H H9B 0.8643 0.2424 -0.1057 0.064 Uiso calc U . R 1 . .
C C17 0.4795(2) 0.2517(3) 0.11350(13) 0.0640(7) Uani d . . . 1 . .
H H17 0.3969 0.2746 0.0923 0.077 Uiso calc U . R 1 . .
C C5 0.6133(3) 0.1358(3) -0.16481(13) 0.0740(8) Uani d . . . 1 . .
H H5 0.6194 0.1945 -0.1294 0.089 Uiso calc U . R 1 . .
C C1 0.6837(3) -0.0514(3) -0.21322(12) 0.0640(7) Uani d . . . 1 . .
H H1 0.7389 -0.1196 -0.2113 0.077 Uiso calc U . R 1 . .
C C18 0.5305(3) 0.3151(3) 0.17214(13) 0.0626(6) Uani d . . . 1 . .
C C19 0.6544(3) 0.2801(3) 0.20249(13) 0.0675(7) Uani d . . . 1 . .
H H19 0.691 0.3216 0.242 0.081 Uiso calc U . R 1 . .
C C10 0.9071(2) 0.3125(2) -0.00744(12) 0.0513(5) Uani d . . . 1 . .
C C2 0.5899(3) -0.0357(3) -0.26968(15) 0.0849(9) Uani d . . . 1 . .
H H2 0.5814 -0.0944 -0.3051 0.102 Uiso calc U . R 1 . .
C C13 0.6773(3) 0.5473(3) 0.05553(16) 0.0781(8) Uani d . . . 1 . .
H H13A 0.596 0.501 0.0609 0.094 Uiso calc U . R 1 . .
H H13B 0.6652 0.5967 0.0131 0.094 Uiso calc U . R 1 . .
C C3 0.5107(3) 0.0644(4) -0.27371(15) 0.0966(11) Uani d . . . 1 . .
H H3 0.4482 0.0742 -0.3118 0.116 Uiso calc U . R 1 . .
C C21 0.4516(3) 0.4153(3) 0.20400(18) 0.0978(11) Uani d . . . 1 . .
H H21A 0.424 0.4731 0.1679 0.147 Uiso calc U . R 1 . .
H H21B 0.5065 0.4554 0.2404 0.147 Uiso calc U . R 1 . .
H H21C 0.3739 0.3816 0.2241 0.147 Uiso calc U . R 1 . .
C C4 0.5224(3) 0.1504(4) -0.22222(16) 0.1025(12) Uani d . . . 1 . .
H H4 0.4689 0.2196 -0.2256 0.123 Uiso calc U . R 1 . .
C C14 0.7071(4) 0.6262(3) 0.11893(19) 0.1046(12) Uani d . . . 1 . .
H H14A 0.7159 0.5766 0.1607 0.157 Uiso calc U . R 1 . .
H H14B 0.6353 0.6832 0.1231 0.157 Uiso calc U . R 1 . .
H H14C 0.7892 0.6696 0.1137 0.157 Uiso calc U . R 1 . .
O O5 0.84071(17) -0.05473(15) 0.13860(8) 0.0596(4) Uani d . . . 1 . .
O O1 0.86680(18) -0.07517(15) -0.09719(9) 0.0654(5) Uani d . . . 1 . .
O O4 0.66139(17) -0.07540(15) 0.04311(8) 0.0633(5) Uani d . . . 1 . .
O O3 0.79110(18) 0.46561(15) 0.05033(9) 0.0646(5) Uani d . . . 1 . .
O O2 0.6912(2) 0.38324(19) -0.04682(11) 0.0875(7) Uani d . . . 1 . .
N N1 0.85964(18) 0.05210(17) 0.02752(8) 0.0461(4) Uani d . . . 1 . .
C C11 1.0167(3) 0.3347(2) 0.03214(16) 0.0721(7) Uani d . . . 1 . .
H H11A 1.0197 0.4002 0.0634 0.087 Uiso calc U . R 1 . .
H H11B 1.0914 0.2851 0.029 0.087 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O5 . 1.4279(15) ?
S1 O4 . 1.4312(15) ?
S1 N1 . 1.6166(18) ?
S1 C15 . 1.763(2) ?
C8 N1 . 1.467(2) ?
C8 C9 . 1.533(3) ?
C8 C7 . 1.538(3) ?
C15 C20 . 1.379(3) ?
C15 C16 . 1.385(3) ?
C20 C19 . 1.378(3) ?
C7 O1 . 1.215(3) ?
C7 C6 . 1.484(3) ?
C6 C5 . 1.380(3) ?
C6 C1 . 1.385(3) ?
C12 O2 . 1.203(3) ?
C12 O3 . 1.330(3) ?
C12 C10 . 1.483(3) ?
C16 C17 . 1.379(4) ?
C9 C10 . 1.500(3) ?
C17 C18 . 1.380(4) ?
C5 C4 . 1.381(3) ?
C1 C2 . 1.387(4) ?
C18 C19 . 1.387(4) ?
C18 C21 . 1.503(4) ?
C10 C11 . 1.310(3) ?
C2 C3 . 1.355(5) ?
C13 O3 . 1.457(3) ?
C13 C14 . 1.495(4) ?
C3 C4 . 1.357(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 S1 O4 . . 119.85(10) ?
O5 S1 N1 . . 105.44(10) ?
O4 S1 N1 . . 107.50(10) ?
O5 S1 C15 . . 108.68(10) ?
O4 S1 C15 . . 107.27(10) ?
N1 S1 C15 . . 107.54(10) ?
N1 C8 C9 . . 109.49(17) ?
N1 C8 C7 . . 111.13(17) ?
C9 C8 C7 . . 108.68(17) ?
C20 C15 C16 . . 120.2(2) ?
C20 C15 S1 . . 120.13(17) ?
C16 C15 S1 . . 119.66(17) ?
C19 C20 C15 . . 119.9(2) ?
O1 C7 C6 . . 121.2(2) ?
O1 C7 C8 . . 120.10(19) ?
C6 C7 C8 . . 118.72(19) ?
C5 C6 C1 . . 118.5(2) ?
C5 C6 C7 . . 123.0(2) ?
C1 C6 C7 . . 118.5(2) ?
O2 C12 O3 . . 123.1(2) ?
O2 C12 C10 . . 123.6(2) ?
O3 C12 C10 . . 113.3(2) ?
C17 C16 C15 . . 118.8(2) ?
C10 C9 C8 . . 113.09(18) ?
C16 C17 C18 . . 122.1(2) ?
C6 C5 C4 . . 120.5(3) ?
C6 C1 C2 . . 119.9(3) ?
C17 C18 C19 . . 117.9(2) ?
C17 C18 C21 . . 121.1(3) ?
C19 C18 C21 . . 121.0(3) ?
C20 C19 C18 . . 121.1(2) ?
C11 C10 C12 . . 121.9(2) ?
C11 C10 C9 . . 122.4(2) ?
C12 C10 C9 . . 115.6(2) ?
C3 C2 C1 . . 120.6(3) ?
O3 C13 C14 . . 107.2(2) ?
C2 C3 C4 . . 120.1(3) ?
C3 C4 C5 . . 120.4(3) ?
C12 O3 C13 . . 116.6(2) ?
C8 N1 S1 . . 119.12(14) ?

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1474947'
_audit_update_record             
;
2016-04-19 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            HG-01
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H27 N O5 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         477.55

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1944(8)
_cell_length_b                   10.8330(9)
_cell_length_c                   13.2249(12)
_cell_angle_alpha                70.003(4)
_cell_angle_beta                 83.089(4)
_cell_angle_gamma                89.062(4)
_cell_volume                     1228.40(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9825
_cell_measurement_theta_min      2.6095
_cell_measurement_theta_max      28.3799
_cell_measurement_temperature    170.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504

_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      170.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            20790
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.937
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             4272
_reflns_number_gt                3442
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0892
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1674
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_refine_ls_number_reflns         4272
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+4.0725P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.491
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

# start Validation Reply Form
_vrf_PLAT029_I                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.937 Note  
RESPONSE: Data were not of the highest quality. 150 most disagreeable reflections were omitted.
;
# end Validation Reply Form

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6690(5) 0.4518(4) 0.2195(4) 0.0365(10) Uani d . . . 1 . .
H H1 0.7032 0.3791 0.1996 0.044 Uiso calc U . R 1 . .
C C2 0.5679(5) 0.4320(4) 0.3110(4) 0.0436(12) Uani d . . . 1 . .
H H2 0.5336 0.3454 0.3539 0.052 Uiso calc U . R 1 . .
C C3 0.5173(5) 0.5366(4) 0.3394(4) 0.0369(10) Uani d . . . 1 . .
H H3 0.4469 0.5223 0.4013 0.044 Uiso calc U . R 1 . .
C C4 0.5685(4) 0.6643(4) 0.2783(3) 0.0274(9) Uani d . . . 1 . .
C C5 0.6720(4) 0.6834(4) 0.1870(3) 0.0302(9) Uani d . . . 1 . .
H H5 0.7094 0.7693 0.1452 0.036 Uiso calc U . R 1 . .
C C6 0.7195(5) 0.5771(4) 0.1578(4) 0.0326(10) Uani d . . . 1 . .
H H6 0.7875 0.5907 0.0947 0.039 Uiso calc U . R 1 . .
C C7 0.5126(4) 0.7735(4) 0.3147(3) 0.0307(9) Uani d . . . 1 . .
C C8 0.5777(4) 0.9137(4) 0.2580(3) 0.0261(9) Uani d . . . 1 . .
H H8 0.6853 0.9104 0.2361 0.031 Uiso calc U . R 1 . .
C C9 0.4987(4) 0.9800(4) 0.1560(3) 0.0285(9) Uani d . . . 1 . .
H H9A 0.5011 0.9212 0.1128 0.034 Uiso calc U . R 1 . .
H H9B 0.3947 0.9925 0.1793 0.034 Uiso calc U . R 1 . .
C C10 0.5685(4) 1.1112(4) 0.0860(3) 0.0276(9) Uani d . . . 1 . .
C C11 0.5093(4) 1.2290(4) 0.0667(3) 0.0321(10) Uani d . . . 1 . .
H H11 0.5725 1.3012 0.0239 0.039 Uiso calc U . R 1 . .
C C12 0.3606(4) 1.2644(4) 0.1017(3) 0.0311(10) Uani d . . . 1 . .
C C13 0.2330(5) 1.1904(4) 0.1109(3) 0.0373(11) Uani d . . . 1 . .
H H13 0.2399 1.1096 0.0975 0.045 Uiso calc U . R 1 . .
C C14 0.0972(5) 1.2339(5) 0.1394(4) 0.0464(12) Uani d . . . 1 . .
H H14 0.0118 1.1821 0.146 0.056 Uiso calc U . R 1 . .
C C15 0.0838(6) 1.3513(6) 0.1582(5) 0.0647(16) Uani d . . . 1 . .
H H15 -0.0099 1.38 0.1783 0.078 Uiso calc U . R 1 . .
C C16 0.2084(6) 1.4268(6) 0.1476(5) 0.0621(16) Uani d . . . 1 . .
H H16 0.2002 1.5081 0.16 0.075 Uiso calc U . R 1 . .
C C17 0.3449(5) 1.3845(4) 0.1189(4) 0.0421(11) Uani d . . . 1 . .
H H17 0.4293 1.438 0.1107 0.051 Uiso calc U . R 1 . .
C C18 0.7202(5) 1.1027(4) 0.0336(3) 0.0312(9) Uani d . . . 1 . .
C C19 0.9270(5) 1.2192(5) -0.0852(4) 0.0482(13) Uani d . . . 1 . .
H H19A 0.9807 1.1419 -0.0441 0.058 Uiso calc U . R 1 . .
H H19B 0.984 1.2992 -0.0925 0.058 Uiso calc U . R 1 . .
C C20 0.9137(6) 1.2142(6) -0.1940(5) 0.0676(17) Uani d . . . 1 . .
H H20A 0.8742 1.1278 -0.1869 0.101 Uiso calc U . R 1 . .
H H20B 1.0106 1.229 -0.2368 0.101 Uiso calc U . R 1 . .
H H20C 0.8477 1.2825 -0.2303 0.101 Uiso calc U . R 1 . .
C C21 0.8051(4) 0.9239(4) 0.4247(3) 0.0296(9) Uani d . . . 1 . .
C C22 0.7464(5) 0.8087(5) 0.5015(4) 0.0526(14) Uani d . . . 1 . .
H H22 0.6434 0.7985 0.5217 0.063 Uiso calc U . R 1 . .
C C23 0.8376(6) 0.7082(6) 0.5490(5) 0.0659(18) Uani d . . . 1 . .
H H23 0.7965 0.6287 0.6013 0.079 Uiso calc U . R 1 . .
C C24 0.9888(5) 0.7218(5) 0.5212(4) 0.0450(12) Uani d . . . 1 . .
C C25 1.0448(5) 0.8379(5) 0.4456(4) 0.0434(12) Uani d . . . 1 . .
H H25 1.1479 0.8493 0.4264 0.052 Uiso calc U . R 1 . .
C C26 0.9551(5) 0.9382(5) 0.3970(4) 0.0373(11) Uani d . . . 1 . .
H H26 0.9965 1.0173 0.3444 0.045 Uiso calc U . R 1 . .
C C27 1.0881(6) 0.6113(6) 0.5727(5) 0.0702(18) Uani d . . . 1 . .
H H27A 1.156 0.5946 0.516 0.105 Uiso calc U . R 1 . .
H H27B 1.0288 0.5316 0.6137 0.105 Uiso calc U . R 1 . .
H H27C 1.1439 0.636 0.6218 0.105 Uiso calc U . R 1 . .
N N1 0.5520(3) 0.9859(3) 0.3338(3) 0.0262(7) Uani d . . . 1 . .
H H1A 0.4623 0.9933 0.3626 0.031 Uiso calc U . R 1 . .
O O1 0.4134(4) 0.7544(3) 0.3889(3) 0.0465(9) Uani d . . . 1 . .
O O2 0.7804(3) 1.0005(3) 0.0433(3) 0.0416(8) Uani d . . . 1 . .
O O3 0.7829(3) 1.2203(3) -0.0259(3) 0.0412(8) Uani d . . . 1 . .
O O4 0.6287(3) 1.1078(3) 0.4436(2) 0.0354(7) Uani d . . . 1 . .
O O5 0.7702(3) 1.1355(3) 0.2653(2) 0.0345(7) Uani d . . . 1 . .
S S1 0.68929(11) 1.05164(10) 0.36426(8) 0.0288(3) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . 1.377(6) ?
C1 C2 . 1.390(6) ?
C1 H1 . 0.95 ?
C2 C3 . 1.370(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.397(6) ?
C3 H3 . 0.95 ?
C4 C5 . 1.402(5) ?
C4 C7 . 1.486(6) ?
C5 C6 . 1.383(6) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 O1 . 1.221(5) ?
C7 C8 . 1.539(5) ?
C8 N1 . 1.465(5) ?
C8 C9 . 1.555(6) ?
C8 H8 . 1.0 ?
C9 C10 . 1.509(5) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 C11 . 1.333(6) ?
C10 C18 . 1.496(6) ?
C11 C12 . 1.478(6) ?
C11 H11 . 0.95 ?
C12 C17 . 1.397(6) ?
C12 C13 . 1.402(6) ?
C13 C14 . 1.383(6) ?
C13 H13 . 0.95 ?
C14 C15 . 1.377(8) ?
C14 H14 . 0.95 ?
C15 C16 . 1.384(8) ?
C15 H15 . 0.95 ?
C16 C17 . 1.383(7) ?
C16 H16 . 0.95 ?
C17 H17 . 0.95 ?
C18 O2 . 1.204(5) ?
C18 O3 . 1.343(5) ?
C19 O3 . 1.458(5) ?
C19 C20 . 1.477(7) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C22 . 1.380(6) ?
C21 C26 . 1.381(6) ?
C21 S1 . 1.757(4) ?
C22 C23 . 1.383(7) ?
C22 H22 . 0.95 ?
C23 C24 . 1.392(7) ?
C23 H23 . 0.95 ?
C24 C25 . 1.372(7) ?
C24 C27 . 1.512(7) ?
C25 C26 . 1.376(6) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
N1 S1 . 1.616(3) ?
N1 H1A . 0.88 ?
O4 S1 . 1.437(3) ?
O5 S1 . 1.438(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 119.9(4) ?
C6 C1 H1 . . 120.1 ?
C2 C1 H1 . . 120.1 ?
C3 C2 C1 . . 120.3(4) ?
C3 C2 H2 . . 119.9 ?
C1 C2 H2 . . 119.9 ?
C2 C3 C4 . . 120.6(4) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C3 C4 C5 . . 118.8(4) ?
C3 C4 C7 . . 118.2(4) ?
C5 C4 C7 . . 123.0(3) ?
C6 C5 C4 . . 119.9(4) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C1 C6 C5 . . 120.5(4) ?
C1 C6 H6 . . 119.8 ?
C5 C6 H6 . . 119.8 ?
O1 C7 C4 . . 120.9(4) ?
O1 C7 C8 . . 118.8(4) ?
C4 C7 C8 . . 120.3(3) ?
N1 C8 C7 . . 108.3(3) ?
N1 C8 C9 . . 110.4(3) ?
C7 C8 C9 . . 108.0(3) ?
N1 C8 H8 . . 110.0 ?
C7 C8 H8 . . 110.0 ?
C9 C8 H8 . . 110.0 ?
C10 C9 C8 . . 112.3(3) ?
C10 C9 H9A . . 109.2 ?
C8 C9 H9A . . 109.2 ?
C10 C9 H9B . . 109.2 ?
C8 C9 H9B . . 109.2 ?
H9A C9 H9B . . 107.9 ?
C11 C10 C18 . . 118.8(4) ?
C11 C10 C9 . . 127.1(4) ?
C18 C10 C9 . . 114.1(3) ?
C10 C11 C12 . . 129.9(4) ?
C10 C11 H11 . . 115.0 ?
C12 C11 H11 . . 115.0 ?
C17 C12 C13 . . 117.8(4) ?
C17 C12 C11 . . 117.8(4) ?
C13 C12 C11 . . 124.3(4) ?
C14 C13 C12 . . 120.5(5) ?
C14 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C15 C14 C13 . . 121.0(5) ?
C15 C14 H14 . . 119.5 ?
C13 C14 H14 . . 119.5 ?
C14 C15 C16 . . 119.3(5) ?
C14 C15 H15 . . 120.4 ?
C16 C15 H15 . . 120.4 ?
C17 C16 C15 . . 120.3(5) ?
C17 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C16 C17 C12 . . 121.1(5) ?
C16 C17 H17 . . 119.4 ?
C12 C17 H17 . . 119.4 ?
O2 C18 O3 . . 123.0(4) ?
O2 C18 C10 . . 123.4(4) ?
O3 C18 C10 . . 113.6(3) ?
O3 C19 C20 . . 110.9(4) ?
O3 C19 H19A . . 109.5 ?
C20 C19 H19A . . 109.5 ?
O3 C19 H19B . . 109.5 ?
C20 C19 H19B . . 109.5 ?
H19A C19 H19B . . 108.1 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 C26 . . 119.5(4) ?
C22 C21 S1 . . 119.9(3) ?
C26 C21 S1 . . 120.6(3) ?
C21 C22 C23 . . 119.9(4) ?
C21 C22 H22 . . 120.0 ?
C23 C22 H22 . . 120.0 ?
C22 C23 C24 . . 120.9(5) ?
C22 C23 H23 . . 119.6 ?
C24 C23 H23 . . 119.6 ?
C25 C24 C23 . . 118.1(4) ?
C25 C24 C27 . . 121.1(5) ?
C23 C24 C27 . . 120.7(5) ?
C24 C25 C26 . . 121.6(4) ?
C24 C25 H25 . . 119.2 ?
C26 C25 H25 . . 119.2 ?
C25 C26 C21 . . 120.0(4) ?
C25 C26 H26 . . 120.0 ?
C21 C26 H26 . . 120.0 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C8 N1 S1 . . 119.6(3) ?
C8 N1 H1A . . 120.2 ?
S1 N1 H1A . . 120.2 ?
C18 O3 C19 . . 116.6(3) ?
O4 S1 O5 . . 118.97(18) ?
O4 S1 N1 . . 105.72(17) ?
O5 S1 N1 . . 108.33(18) ?
O4 S1 C21 . . 109.01(19) ?
O5 S1 C21 . . 107.05(19) ?
N1 S1 C21 . . 107.24(18) ?

