# 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.
#
data_cd213577

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H15 N O3 S'
_chemical_formula_weight         301.35

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   P2(1)/n

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

_cell_length_a                   13.2128(15)
_cell_length_b                   5.2286(6)
_cell_length_c                   22.078(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.021(2)
_cell_angle_gamma                90.00
_cell_volume                     1525.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2107
_cell_measurement_theta_min      6.171
_cell_measurement_theta_max      46.165

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.21707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8645
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3006
_reflns_number_gt                2124
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0765P)²+0.1447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3006
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1399
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.58040(4) 0.88743(10) 0.14055(3) 0.0566(2) Uani 1 1 d . . .
N1 N 0.50155(14) 0.6749(4) 0.11562(8) 0.0541(5) Uani 1 1 d . . .
O1 O 0.35158(12) 0.5825(3) 0.16977(6) 0.0600(4) Uani 1 1 d . . .
O2 O 0.53996(15) 1.1300(3) 0.12437(8) 0.0773(5) Uani 1 1 d . . .
O3 O 0.67643(12) 0.8099(4) 0.11820(8) 0.0785(5) Uani 1 1 d . . .
C1 C 0.39539(15) 0.7025(4) 0.11647(9) 0.0522(5) Uani 1 1 d . . .
H1 H 0.3778 0.8846 0.1159 0.063 Uiso 1 1 calc R . .
C2 C 0.34651(16) 0.5695(4) 0.06263(9) 0.0536(5) Uani 1 1 d . . .
C3 C 0.3668(2) 0.6237(6) 0.00589(11) 0.0817(8) Uani 1 1 d . . .
H3A H 0.3345 0.5348 -0.0251 0.098 Uiso 1 1 calc R . .
H3B H 0.4134 0.7511 -0.0034 0.098 Uiso 1 1 calc R . .
C4 C 0.27814(15) 0.3829(4) 0.08848(10) 0.0521(5) Uani 1 1 d . . .
C5 C 0.28423(16) 0.4009(4) 0.15056(10) 0.0531(5) Uani 1 1 d . . .
C6 C 0.22846(19) 0.2506(5) 0.18915(12) 0.0712(7) Uani 1 1 d . . .
H6 H 0.2335 0.2672 0.2310 0.085 Uiso 1 1 calc R . .
C7 C 0.1651(2) 0.0753(6) 0.16303(16) 0.0911(9) Uani 1 1 d . . .
H7 H 0.1255 -0.0281 0.1878 0.109 Uiso 1 1 calc R . .
C8 C 0.1583(2) 0.0478(6) 0.10162(17) 0.0908(9) Uani 1 1 d . . .
H8 H 0.1157 -0.0764 0.0855 0.109 Uiso 1 1 calc R . .
C9 C 0.21387(19) 0.2020(5) 0.06291(12) 0.0731(7) Uani 1 1 d . . .
H9 H 0.2084 0.1850 0.0211 0.088 Uiso 1 1 calc R . .
C10 C 0.58390(16) 0.8741(4) 0.21981(10) 0.0550(5) Uani 1 1 d . . .
C11 C 0.5310(2) 1.0430(6) 0.25389(13) 0.0882(9) Uani 1 1 d . . .
H11 H 0.4907 1.1661 0.2354 0.106 Uiso 1 1 calc R . .
C12 C 0.5373(3) 1.0316(7) 0.31580(15) 0.1089(11) Uani 1 1 d . . .
H12 H 0.5002 1.1481 0.3386 0.131 Uiso 1 1 calc R . .
C13 C 0.5956(2) 0.8566(7) 0.34524(13) 0.0841(8) Uani 1 1 d . . .
C14 C 0.6472(2) 0.6877(7) 0.31016(16) 0.0971(10) Uani 1 1 d . . .
H14 H 0.6870 0.5638 0.3288 0.117 Uiso 1 1 calc R . .
C15 C 0.6425(2) 0.6942(6) 0.24792(13) 0.0855(8) Uani 1 1 d . . .
H15 H 0.6790 0.5767 0.2251 0.103 Uiso 1 1 calc R . .
C16 C 0.6032(3) 0.8498(9) 0.41379(15) 0.1361(16) Uani 1 1 d . . .
H16A H 0.6598 0.7456 0.4255 0.204 Uiso 1 1 calc R . .
H16B H 0.5421 0.7792 0.4304 0.204 Uiso 1 1 calc R . .
H16C H 0.6126 1.0204 0.4289 0.204 Uiso 1 1 calc R . .
H1A H 0.5237(17) 0.523(4) 0.1140(10) 0.062(7) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O3 1.4205(17) . ?
S1 O2 1.4218(17) . ?
S1 N1 1.6194(19) . ?
S1 C10 1.752(2) . ?
N1 C1 1.410(3) . ?
N1 H1A 0.85(2) . ?
O1 C5 1.369(3) . ?
O1 C1 1.454(2) . ?
C1 C2 1.521(3) . ?
C1 H1 0.9800 . ?
C2 C3 1.312(3) . ?
C2 C4 1.447(3) . ?
C3 H3A 0.9300 . ?
C3 H3B 0.9300 . ?
C4 C5 1.376(3) . ?
C4 C9 1.391(3) . ?
C5 C6 1.374(3) . ?
C6 C7 1.369(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.366(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.355(3) . ?
C10 C15 1.367(3) . ?
C11 C12 1.371(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.361(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.359(4) . ?
C13 C16 1.517(4) . ?
C14 C15 1.376(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
O3 S1 O2 120.18(11) . . ?
O3 S1 N1 105.12(10) . . ?
O2 S1 N1 106.56(11) . . ?
O3 S1 C10 108.19(11) . . ?
O2 S1 C10 107.24(10) . . ?
N1 S1 C10 109.19(10) . . ?
C1 N1 S1 124.41(15) . . ?
C1 N1 H1A 116.0(15) . . ?
S1 N1 H1A 115.9(16) . . ?
C5 O1 C1 107.91(15) . . ?
N1 C1 O1 111.27(17) . . ?
N1 C1 C2 111.41(17) . . ?
O1 C1 C2 105.43(17) . . ?
N1 C1 H1 109.6 . . ?
O1 C1 H1 109.6 . . ?
C2 C1 H1 109.6 . . ?
C3 C2 C4 130.5(2) . . ?
C3 C2 C1 124.1(2) . . ?
C4 C2 C1 105.37(17) . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 H3B 120.0 . . ?
H3A C3 H3B 120.0 . . ?
C5 C4 C9 119.1(2) . . ?
C5 C4 C2 108.09(19) . . ?
C9 C4 C2 132.8(2) . . ?
O1 C5 C6 123.6(2) . . ?
O1 C5 C4 113.20(18) . . ?
C6 C5 C4 123.2(2) . . ?
C7 C6 C5 116.7(3) . . ?
C7 C6 H6 121.6 . . ?
C5 C6 H6 121.6 . . ?
C8 C7 C6 121.9(3) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C4 118.0(3) . . ?
C8 C9 H9 121.0 . . ?
C4 C9 H9 121.0 . . ?
C11 C10 C15 119.2(2) . . ?
C11 C10 S1 121.03(19) . . ?
C15 C10 S1 119.73(19) . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 122.7(3) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C14 C13 C12 116.7(3) . . ?
C14 C13 C16 121.3(3) . . ?
C12 C13 C16 122.0(3) . . ?
C13 C14 C15 122.0(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C10 C15 C14 119.7(3) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
O3 S1 N1 C1 -166.64(17) . . . . ?
O2 S1 N1 C1 -38.1(2) . . . . ?
C10 S1 N1 C1 77.47(19) . . . . ?
S1 N1 C1 O1 -95.4(2) . . . . ?
S1 N1 C1 C2 147.26(16) . . . . ?
C5 O1 C1 N1 -121.25(19) . . . . ?
C5 O1 C1 C2 -0.3(2) . . . . ?
N1 C1 C2 C3 -58.9(3) . . . . ?
O1 C1 C2 C3 -179.7(2) . . . . ?
N1 C1 C2 C4 120.87(19) . . . . ?
O1 C1 C2 C4 0.0(2) . . . . ?
C3 C2 C4 C5 -180.0(2) . . . . ?
C1 C2 C4 C5 0.3(2) . . . . ?
C3 C2 C4 C9 0.9(4) . . . . ?
C1 C2 C4 C9 -178.8(2) . . . . ?
C1 O1 C5 C6 -179.7(2) . . . . ?
C1 O1 C5 C4 0.5(2) . . . . ?
C9 C4 C5 O1 178.7(2) . . . . ?
C2 C4 C5 O1 -0.5(2) . . . . ?
C9 C4 C5 C6 -1.0(3) . . . . ?
C2 C4 C5 C6 179.7(2) . . . . ?
O1 C5 C6 C7 -179.3(2) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 C9 -1.6(5) . . . . ?
C7 C8 C9 C4 1.1(4) . . . . ?
C5 C4 C9 C8 0.2(4) . . . . ?
C2 C4 C9 C8 179.3(2) . . . . ?
O3 S1 C10 C11 146.5(2) . . . . ?
O2 S1 C10 C11 15.5(2) . . . . ?
N1 S1 C10 C11 -99.6(2) . . . . ?
O3 S1 C10 C15 -32.1(2) . . . . ?
O2 S1 C10 C15 -163.1(2) . . . . ?
N1 S1 C10 C15 81.8(2) . . . . ?
C15 C10 C11 C12 0.2(5) . . . . ?
S1 C10 C11 C12 -178.4(3) . . . . ?
C10 C11 C12 C13 0.4(6) . . . . ?
C11 C12 C13 C14 -1.0(5) . . . . ?
C11 C12 C13 C16 178.8(3) . . . . ?
C12 C13 C14 C15 0.9(5) . . . . ?
C16 C13 C14 C15 -178.8(3) . . . . ?
C11 C10 C15 C14 -0.2(4) . . . . ?
S1 C10 C15 C14 178.4(2) . . . . ?
C13 C14 C15 C10 -0.4(5) . . . . ?

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
N1 H1A O2 0.85(2) 2.08(2) 2.900(2) 163(2) 1_545

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.148
_refine_diff_density_rms         0.049
_database_code_depnum_ccdc_archive 'CCDC 966827'
#######################################################################
#
#                 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_cd213613

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H19 N O4 S'
_chemical_formula_weight         381.43

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.1851(9)
_cell_length_b                   11.3028(13)
_cell_length_c                   11.9273(14)
_cell_angle_alpha                79.944(3)
_cell_angle_beta                 72.676(2)
_cell_angle_gamma                78.178(2)
_cell_volume                     1023.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1430
_cell_measurement_theta_min      4.848
_cell_measurement_theta_max      45.267

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             400
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0902
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3998
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3998
_reflns_number_gt                3023
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0911P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3998
_refine_ls_number_parameters     251
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1627
_refine_ls_wR_factor_gt          0.1518
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 139 41 ' '
_platon_squeeze_details          
;
;



loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.31737(7) 0.18076(6) 0.02372(5) 0.0398(2) Uani 1 1 d . . .
N1 N 0.2730(3) 0.07133(19) 0.13297(17) 0.0422(5) Uani 1 1 d D . .
O1 O 0.02890(19) 0.14694(15) 0.27811(13) 0.0418(4) Uani 1 1 d . . .
O2 O -0.0725(2) 0.17069(19) 0.74940(15) 0.0617(5) Uani 1 1 d . . .
O3 O 0.1591(2) 0.25821(16) 0.02118(15) 0.0518(5) Uani 1 1 d . . .
O4 O 0.4140(2) 0.11911(16) -0.07698(14) 0.0516(5) Uani 1 1 d . . .
C1 C 0.2029(3) 0.0995(2) 0.2486(2) 0.0401(5) Uani 1 1 d . . .
C2 C 0.2721(3) 0.0823(2) 0.3408(2) 0.0396(5) Uani 1 1 d . . .
C3 C 0.1325(3) 0.1206(2) 0.4383(2) 0.0391(5) Uani 1 1 d . . .
C4 C -0.0108(3) 0.1613(2) 0.39564(19) 0.0386(5) Uani 1 1 d . . .
C5 C -0.1750(3) 0.2097(2) 0.4651(2) 0.0428(6) Uani 1 1 d . . .
C6 C -0.1881(3) 0.2137(2) 0.5858(2) 0.0438(6) Uani 1 1 d . . .
C7 C -0.0399(3) 0.1678(2) 0.6300(2) 0.0475(6) Uani 1 1 d . . .
C8 C 0.1167(3) 0.1239(2) 0.5595(2) 0.0447(6) Uani 1 1 d . . .
H8 H 0.2119 0.0966 0.5900 0.054 Uiso 1 1 calc R . .
C9 C -0.3192(3) 0.2539(3) 0.4211(3) 0.0558(7) Uani 1 1 d . . .
H9 H -0.3108 0.2503 0.3422 0.067 Uiso 1 1 calc R . .
C10 C -0.4728(4) 0.3026(3) 0.4943(3) 0.0735(9) Uani 1 1 d . . .
H10 H -0.5683 0.3327 0.4647 0.088 Uiso 1 1 calc R . .
C11 C -0.4869(4) 0.3073(3) 0.6123(3) 0.0724(9) Uani 1 1 d . . .
H11 H -0.5919 0.3404 0.6613 0.087 Uiso 1 1 calc R . .
C12 C -0.3481(4) 0.2639(3) 0.6569(3) 0.0592(7) Uani 1 1 d . . .
H12 H -0.3599 0.2677 0.7363 0.071 Uiso 1 1 calc R . .
C13 C 0.4556(3) 0.0334(3) 0.3394(2) 0.0561(7) Uani 1 1 d . . .
H13A H 0.5208 0.0160 0.2611 0.084 Uiso 1 1 calc R . .
H13B H 0.4604 -0.0399 0.3936 0.084 Uiso 1 1 calc R . .
H13C H 0.5040 0.0927 0.3626 0.084 Uiso 1 1 calc R . .
C14 C 0.0665(4) 0.1222(4) 0.8010(3) 0.0839(11) Uani 1 1 d . . .
H14A H 0.1226 0.0452 0.7736 0.126 Uiso 1 1 calc R . .
H14B H 0.0222 0.1110 0.8856 0.126 Uiso 1 1 calc R . .
H14C H 0.1486 0.1776 0.7788 0.126 Uiso 1 1 calc R . .
C15 C 0.4498(3) 0.2632(2) 0.0594(2) 0.0408(5) Uani 1 1 d . . .
C16 C 0.3770(3) 0.3600(2) 0.1235(3) 0.0557(7) Uani 1 1 d . . .
H16 H 0.2572 0.3830 0.1467 0.067 Uiso 1 1 calc R . .
C17 C 0.4824(4) 0.4223(3) 0.1530(3) 0.0621(8) Uani 1 1 d . . .
H17 H 0.4320 0.4875 0.1966 0.075 Uiso 1 1 calc R . .
C18 C 0.6597(4) 0.3917(2) 0.1202(2) 0.0530(7) Uani 1 1 d . . .
C19 C 0.7288(4) 0.2948(3) 0.0557(3) 0.0710(9) Uani 1 1 d . . .
H19 H 0.8487 0.2726 0.0314 0.085 Uiso 1 1 calc R . .
C20 C 0.6271(3) 0.2302(3) 0.0260(3) 0.0621(8) Uani 1 1 d . . .
H20 H 0.6775 0.1643 -0.0165 0.075 Uiso 1 1 calc R . .
C21 C 0.7756(4) 0.4610(3) 0.1506(3) 0.0727(9) Uani 1 1 d . . .
H21A H 0.7859 0.5352 0.0976 0.109 Uiso 1 1 calc R . .
H21B H 0.8882 0.4123 0.1433 0.109 Uiso 1 1 calc R . .
H21C H 0.7267 0.4799 0.2305 0.109 Uiso 1 1 calc R . .
H1 H 0.353(3) 0.017(2) 0.121(2) 0.044(7) 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 O3 1.4124(16) . ?
S1 O4 1.4334(17) . ?
S1 N1 1.643(2) . ?
S1 C15 1.746(2) . ?
N1 C1 1.392(3) . ?
N1 H1 0.800(16) . ?
O1 C4 1.372(3) . ?
O1 C1 1.376(3) . ?
O2 C7 1.374(3) . ?
O2 C14 1.420(3) . ?
C1 C2 1.350(3) . ?
C2 C3 1.424(3) . ?
C2 C13 1.486(3) . ?
C3 C4 1.378(3) . ?
C3 C8 1.419(3) . ?
C4 C5 1.409(3) . ?
C5 C9 1.397(3) . ?
C5 C6 1.420(3) . ?
C6 C12 1.399(4) . ?
C6 C7 1.430(3) . ?
C7 C8 1.356(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.363(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.374(3) . ?
C15 C20 1.375(3) . ?
C16 C17 1.372(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(4) . ?
C18 C21 1.501(4) . ?
C19 C20 1.366(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O3 S1 O4 119.46(10) . . ?
O3 S1 N1 107.10(11) . . ?
O4 S1 N1 104.79(11) . . ?
O3 S1 C15 108.14(11) . . ?
O4 S1 C15 109.63(11) . . ?
N1 S1 C15 107.03(10) . . ?
C1 N1 S1 119.79(17) . . ?
C1 N1 H1 117.7(19) . . ?
S1 N1 H1 107(2) . . ?
C4 O1 C1 104.52(16) . . ?
C7 O2 C14 117.3(2) . . ?
C2 C1 O1 112.83(19) . . ?
C2 C1 N1 131.6(2) . . ?
O1 C1 N1 115.41(19) . . ?
C1 C2 C3 105.4(2) . . ?
C1 C2 C13 126.7(2) . . ?
C3 C2 C13 127.9(2) . . ?
C4 C3 C8 119.5(2) . . ?
C4 C3 C2 106.5(2) . . ?
C8 C3 C2 134.0(2) . . ?
O1 C4 C3 110.7(2) . . ?
O1 C4 C5 125.5(2) . . ?
C3 C4 C5 123.8(2) . . ?
C9 C5 C4 123.8(2) . . ?
C9 C5 C6 120.1(2) . . ?
C4 C5 C6 116.1(2) . . ?
C12 C6 C5 117.7(2) . . ?
C12 C6 C7 122.7(2) . . ?
C5 C6 C7 119.6(2) . . ?
C8 C7 O2 123.8(2) . . ?
C8 C7 C6 122.4(2) . . ?
O2 C7 C6 113.8(2) . . ?
C7 C8 C3 118.6(2) . . ?
C7 C8 H8 120.7 . . ?
C3 C8 H8 120.7 . . ?
C10 C9 C5 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C5 C9 H9 120.0 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C6 121.3(3) . . ?
C11 C12 H12 119.3 . . ?
C6 C12 H12 119.3 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 119.5(2) . . ?
C16 C15 S1 120.12(19) . . ?
C20 C15 S1 120.4(2) . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 122.1(3) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C19 117.0(2) . . ?
C17 C18 C21 122.3(3) . . ?
C19 C18 C21 120.7(3) . . ?
C20 C19 C18 122.1(3) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C15 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
O3 S1 N1 C1 -62.1(2) . . . . ?
O4 S1 N1 C1 170.05(17) . . . . ?
C15 S1 N1 C1 53.7(2) . . . . ?
C4 O1 C1 C2 0.8(3) . . . . ?
C4 O1 C1 N1 177.19(19) . . . . ?
S1 N1 C1 C2 -107.3(3) . . . . ?
S1 N1 C1 O1 77.2(2) . . . . ?
O1 C1 C2 C3 0.4(3) . . . . ?
N1 C1 C2 C3 -175.2(2) . . . . ?
O1 C1 C2 C13 -179.6(2) . . . . ?
N1 C1 C2 C13 4.7(4) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C13 C2 C3 C4 178.6(2) . . . . ?
C1 C2 C3 C8 178.5(3) . . . . ?
C13 C2 C3 C8 -1.5(4) . . . . ?
C1 O1 C4 C3 -1.7(2) . . . . ?
C1 O1 C4 C5 178.8(2) . . . . ?
C8 C3 C4 O1 -177.9(2) . . . . ?
C2 C3 C4 O1 2.0(3) . . . . ?
C8 C3 C4 C5 1.6(4) . . . . ?
C2 C3 C4 C5 -178.5(2) . . . . ?
O1 C4 C5 C9 -2.4(4) . . . . ?
C3 C4 C5 C9 178.2(2) . . . . ?
O1 C4 C5 C6 178.6(2) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C9 C5 C6 C12 -0.5(4) . . . . ?
C4 C5 C6 C12 178.5(2) . . . . ?
C9 C5 C6 C7 179.8(2) . . . . ?
C4 C5 C6 C7 -1.2(3) . . . . ?
C14 O2 C7 C8 -1.4(4) . . . . ?
C14 O2 C7 C6 177.6(3) . . . . ?
C12 C6 C7 C8 -177.1(2) . . . . ?
C5 C6 C7 C8 2.5(4) . . . . ?
C12 C6 C7 O2 3.9(4) . . . . ?
C5 C6 C7 O2 -176.5(2) . . . . ?
O2 C7 C8 C3 177.2(2) . . . . ?
C6 C7 C8 C3 -1.7(4) . . . . ?
C4 C3 C8 C7 -0.3(4) . . . . ?
C2 C3 C8 C7 179.8(2) . . . . ?
C4 C5 C9 C10 -178.2(3) . . . . ?
C6 C5 C9 C10 0.8(4) . . . . ?
C5 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C6 0.1(5) . . . . ?
C5 C6 C12 C11 0.1(4) . . . . ?
C7 C6 C12 C11 179.8(3) . . . . ?
O3 S1 C15 C16 26.0(2) . . . . ?
O4 S1 C15 C16 157.8(2) . . . . ?
N1 S1 C15 C16 -89.1(2) . . . . ?
O3 S1 C15 C20 -155.4(2) . . . . ?
O4 S1 C15 C20 -23.6(2) . . . . ?
N1 S1 C15 C20 89.5(2) . . . . ?
C20 C15 C16 C17 0.1(4) . . . . ?
S1 C15 C16 C17 178.7(2) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C16 C17 C18 C21 179.0(3) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C21 C18 C19 C20 -179.7(3) . . . . ?
C18 C19 C20 C15 1.1(5) . . . . ?
C16 C15 C20 C19 -0.8(4) . . . . ?
S1 C15 C20 C19 -179.3(2) . . . . ?

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
N1 H1 O4 0.800(16) 2.181(17) 2.977(3) 174(3) 2_655

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.088
_database_code_depnum_ccdc_archive 'CCDC 969393'
#######################################################################
#
#                 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_cd213608

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H20 N2 O4 S2'
_chemical_formula_weight         452.53

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)

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'

_cell_length_a                   8.0251(6)
_cell_length_b                   25.4919(18)
_cell_length_c                   10.5814(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2164.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1818
_cell_measurement_theta_min      5.323
_cell_measurement_theta_max      39.254

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.53560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11928
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.99
_reflns_number_total             3669
_reflns_number_gt                2858
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0420P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3669
_refine_ls_number_parameters     282
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.02713(9) 0.56969(3) 0.61404(8) 0.0477(2) Uani 1 1 d . . .
S2 S 0.16823(10) 0.83606(3) 0.92093(10) 0.0593(2) Uani 1 1 d . . .
N1 N 0.0166(3) 0.63452(8) 0.6333(2) 0.0460(6) Uani 1 1 d . . .
N2 N 0.1027(3) 0.79966(9) 0.8008(3) 0.0555(7) Uani 1 1 d . . .
O1 O -0.1199(3) 0.55384(8) 0.5512(2) 0.0624(6) Uani 1 1 d . . .
O2 O 0.0665(3) 0.54954(8) 0.7351(2) 0.0598(6) Uani 1 1 d . . .
O3 O 0.2511(3) 0.80510(9) 1.0144(3) 0.0770(7) Uani 1 1 d . . .
O4 O 0.2534(3) 0.87982(8) 0.8667(3) 0.0788(8) Uani 1 1 d . . .
C1 C -0.0330(4) 0.67290(11) 0.5430(3) 0.0451(7) Uani 1 1 d . . .
C2 C -0.0982(4) 0.66632(13) 0.4230(4) 0.0610(8) Uani 1 1 d . . .
H2 H -0.1173 0.6333 0.3887 0.073 Uiso 1 1 calc R . .
C3 C -0.1332(5) 0.71174(14) 0.3572(4) 0.0732(10) Uani 1 1 d . . .
H3 H -0.1772 0.7092 0.2761 0.088 Uiso 1 1 calc R . .
C4 C -0.1051(4) 0.76078(14) 0.4081(4) 0.0740(10) Uani 1 1 d . . .
H4 H -0.1308 0.7904 0.3607 0.089 Uiso 1 1 calc R . .
C5 C -0.0398(4) 0.76673(13) 0.5272(3) 0.0612(9) Uani 1 1 d . . .
H5 H -0.0219 0.8000 0.5606 0.073 Uiso 1 1 calc R . .
C6 C -0.0011(3) 0.72221(11) 0.5968(3) 0.0442(7) Uani 1 1 d . . .
C7 C 0.0690(3) 0.71335(11) 0.7190(3) 0.0443(7) Uani 1 1 d . . .
C8 C 0.0779(3) 0.66016(11) 0.7372(3) 0.0464(7) Uani 1 1 d . . .
H8 H 0.1194 0.6439 0.8093 0.056 Uiso 1 1 calc R . .
C9 C 0.1196(4) 0.74992(13) 0.8137(3) 0.0527(8) Uani 1 1 d . . .
H9 H 0.1668 0.7371 0.8878 0.063 Uiso 1 1 calc R . .
C10 C -0.0232(4) 0.85802(11) 0.9823(3) 0.0508(8) Uani 1 1 d . . .
C11 C -0.1163(5) 0.82551(12) 1.0582(3) 0.0618(9) Uani 1 1 d . . .
H11 H -0.0776 0.7922 1.0792 0.074 Uiso 1 1 calc R . .
C12 C -0.2673(4) 0.84296(12) 1.1023(4) 0.0633(9) Uani 1 1 d . . .
H12 H -0.3308 0.8209 1.1531 0.076 Uiso 1 1 calc R . .
C13 C -0.3279(4) 0.89249(12) 1.0735(3) 0.0540(8) Uani 1 1 d . . .
C14 C -0.2288(4) 0.92481(12) 0.9993(3) 0.0593(9) Uani 1 1 d . . .
H14 H -0.2648 0.9586 0.9807 0.071 Uiso 1 1 calc R . .
C15 C -0.0781(4) 0.90761(12) 0.9525(3) 0.0570(9) Uani 1 1 d . . .
H15 H -0.0141 0.9293 0.9013 0.068 Uiso 1 1 calc R . .
C16 C -0.4948(4) 0.91060(13) 1.1185(4) 0.0717(10) Uani 1 1 d . . .
H16A H -0.4807 0.9389 1.1775 0.108 Uiso 1 1 calc R . .
H16B H -0.5515 0.8821 1.1591 0.108 Uiso 1 1 calc R . .
H16C H -0.5594 0.9225 1.0477 0.108 Uiso 1 1 calc R . .
C17 C 0.1968(3) 0.56147(10) 0.5120(3) 0.0446(7) Uani 1 1 d . . .
C18 C 0.3468(4) 0.58552(13) 0.5401(4) 0.0637(10) Uani 1 1 d . . .
H18 H 0.3573 0.6060 0.6123 0.076 Uiso 1 1 calc R . .
C19 C 0.4804(4) 0.57887(15) 0.4602(4) 0.0711(11) Uani 1 1 d . . .
H19 H 0.5816 0.5948 0.4792 0.085 Uiso 1 1 calc R . .
C20 C 0.4658(4) 0.54860(12) 0.3515(4) 0.0555(8) Uani 1 1 d . . .
C21 C 0.3157(4) 0.52458(11) 0.3280(3) 0.0582(8) Uani 1 1 d . . .
H21 H 0.3053 0.5034 0.2569 0.070 Uiso 1 1 calc R . .
C22 C 0.1806(4) 0.53080(11) 0.4061(3) 0.0509(8) Uani 1 1 d . . .
H22 H 0.0798 0.5145 0.3876 0.061 Uiso 1 1 calc R . .
C23 C 0.6106(5) 0.54334(16) 0.2629(4) 0.0846(12) Uani 1 1 d . . .
H23A H 0.5829 0.5190 0.1969 0.127 Uiso 1 1 calc R . .
H23B H 0.7059 0.5307 0.3085 0.127 Uiso 1 1 calc R . .
H23C H 0.6357 0.5769 0.2266 0.127 Uiso 1 1 calc R . .


_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 1.413(2) . ?
S1 O2 1.416(2) . ?
S1 N1 1.667(2) . ?
S1 C17 1.750(3) . ?
S2 O4 1.428(2) . ?
S2 O3 1.430(3) . ?
S2 N2 1.659(3) . ?
S2 C10 1.760(3) . ?
N1 C8 1.370(4) . ?
N1 C1 1.424(4) . ?
N2 C9 1.283(4) . ?
C1 C2 1.384(5) . ?
C1 C6 1.403(4) . ?
C2 C3 1.380(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.428(4) . ?
C7 C8 1.372(4) . ?
C7 C9 1.428(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.374(4) . ?
C10 C15 1.375(4) . ?
C11 C12 1.373(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(5) . ?
C13 C16 1.495(5) . ?
C14 C15 1.378(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.373(4) . ?
C17 C18 1.383(4) . ?
C18 C19 1.375(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(4) . ?
C20 C23 1.499(5) . ?
C21 C22 1.372(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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 120.54(14) . . ?
O1 S1 N1 107.36(12) . . ?
O2 S1 N1 105.08(13) . . ?
O1 S1 C17 109.00(14) . . ?
O2 S1 C17 109.93(14) . . ?
N1 S1 C17 103.50(12) . . ?
O4 S2 O3 119.12(16) . . ?
O4 S2 N2 106.30(16) . . ?
O3 S2 N2 111.65(13) . . ?
O4 S2 C10 108.50(14) . . ?
O3 S2 C10 109.04(16) . . ?
N2 S2 C10 100.61(14) . . ?
C8 N1 C1 108.1(2) . . ?
C8 N1 S1 123.5(2) . . ?
C1 N1 S1 127.8(2) . . ?
C9 N2 S2 116.0(2) . . ?
C2 C1 C6 123.4(3) . . ?
C2 C1 N1 129.6(3) . . ?
C6 C1 N1 107.0(3) . . ?
C3 C2 C1 116.0(3) . . ?
C3 C2 H2 122.0 . . ?
C1 C2 H2 122.0 . . ?
C4 C3 C2 122.0(4) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 118.4(3) . . ?
C5 C6 C7 134.3(3) . . ?
C1 C6 C7 107.3(3) . . ?
C8 C7 C9 122.1(3) . . ?
C8 C7 C6 107.7(2) . . ?
C9 C7 C6 130.1(3) . . ?
N1 C8 C7 109.9(3) . . ?
N1 C8 H8 125.1 . . ?
C7 C8 H8 125.1 . . ?
N2 C9 C7 122.7(3) . . ?
N2 C9 H9 118.6 . . ?
C7 C9 H9 118.6 . . ?
C11 C10 C15 120.9(3) . . ?
C11 C10 S2 119.9(3) . . ?
C15 C10 S2 119.2(2) . . ?
C12 C11 C10 118.9(3) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 122.0(3) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C12 C13 C14 117.7(3) . . ?
C12 C13 C16 121.7(3) . . ?
C14 C13 C16 120.6(3) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C10 C15 C14 119.4(3) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 120.7(3) . . ?
C22 C17 S1 119.9(2) . . ?
C18 C17 S1 119.5(3) . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 118.1(3) . . ?
C21 C20 C23 121.8(3) . . ?
C19 C20 C23 120.1(3) . . ?
C22 C21 C20 122.2(3) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C17 118.8(3) . . ?
C21 C22 H22 120.6 . . ?
C17 C22 H22 120.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 C8 144.6(2) . . . . ?
O2 S1 N1 C8 15.2(3) . . . . ?
C17 S1 N1 C8 -100.2(2) . . . . ?
O1 S1 N1 C1 -44.8(3) . . . . ?
O2 S1 N1 C1 -174.3(2) . . . . ?
C17 S1 N1 C1 70.4(3) . . . . ?
O4 S2 N2 C9 138.0(2) . . . . ?
O3 S2 N2 C9 6.6(3) . . . . ?
C10 S2 N2 C9 -108.9(2) . . . . ?
C8 N1 C1 C2 178.3(3) . . . . ?
S1 N1 C1 C2 6.6(4) . . . . ?
C8 N1 C1 C6 -0.7(3) . . . . ?
S1 N1 C1 C6 -172.4(2) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
N1 C1 C2 C3 -179.6(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
C4 C5 C6 C7 178.8(3) . . . . ?
C2 C1 C6 C5 1.3(4) . . . . ?
N1 C1 C6 C5 -179.6(3) . . . . ?
C2 C1 C6 C7 -178.6(3) . . . . ?
N1 C1 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C8 -180.0(3) . . . . ?
C1 C6 C7 C8 -0.1(3) . . . . ?
C5 C6 C7 C9 1.9(5) . . . . ?
C1 C6 C7 C9 -178.2(3) . . . . ?
C1 N1 C8 C7 0.6(3) . . . . ?
S1 N1 C8 C7 172.8(2) . . . . ?
C9 C7 C8 N1 178.0(3) . . . . ?
C6 C7 C8 N1 -0.3(3) . . . . ?
S2 N2 C9 C7 179.9(2) . . . . ?
C8 C7 C9 N2 -175.8(3) . . . . ?
C6 C7 C9 N2 2.1(5) . . . . ?
O4 S2 C10 C11 -169.1(3) . . . . ?
O3 S2 C10 C11 -37.9(3) . . . . ?
N2 S2 C10 C11 79.6(3) . . . . ?
O4 S2 C10 C15 11.5(3) . . . . ?
O3 S2 C10 C15 142.6(3) . . . . ?
N2 S2 C10 C15 -99.9(3) . . . . ?
C15 C10 C11 C12 1.1(5) . . . . ?
S2 C10 C11 C12 -178.3(3) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C11 C12 C13 C14 -1.1(5) . . . . ?
C11 C12 C13 C16 178.0(3) . . . . ?
C12 C13 C14 C15 2.0(5) . . . . ?
C16 C13 C14 C15 -177.0(3) . . . . ?
C11 C10 C15 C14 -0.1(5) . . . . ?
S2 C10 C15 C14 179.3(3) . . . . ?
C13 C14 C15 C10 -1.5(5) . . . . ?
O1 S1 C17 C22 -16.1(3) . . . . ?
O2 S1 C17 C22 118.1(3) . . . . ?
N1 S1 C17 C22 -130.1(2) . . . . ?
O1 S1 C17 C18 164.7(3) . . . . ?
O2 S1 C17 C18 -61.1(3) . . . . ?
N1 S1 C17 C18 50.7(3) . . . . ?
C22 C17 C18 C19 0.5(5) . . . . ?
S1 C17 C18 C19 179.7(3) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C18 C19 C20 C21 -1.6(5) . . . . ?
C18 C19 C20 C23 177.7(3) . . . . ?
C19 C20 C21 C22 1.9(5) . . . . ?
C23 C20 C21 C22 -177.5(3) . . . . ?
C20 C21 C22 C17 -0.9(5) . . . . ?
C18 C17 C22 C21 -0.3(5) . . . . ?
S1 C17 C22 C21 -179.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.037
_database_code_depnum_ccdc_archive 'CCDC 969179'
#######################################################################
#
#                 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_cd214377

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H22 N2 O4 S2'
_chemical_formula_weight         454.54

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                   10.559(3)
_cell_length_b                   10.991(3)
_cell_length_c                   11.719(3)
_cell_angle_alpha                63.538(6)
_cell_angle_beta                 78.349(6)
_cell_angle_gamma                71.093(6)
_cell_volume                     1149.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2120
_cell_measurement_theta_min      4.458
_cell_measurement_theta_max      48.054

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    0.263
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6378
_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            6592
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.946
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.018
_diffrn_measured_fraction_theta_full 1.007
_diffrn_reflns_Laue_measured_fraction_max 1.018
_diffrn_reflns_Laue_measured_fraction_full 1.007
_diffrn_reflns_point_group_measured_fraction_max 1.018
_diffrn_reflns_point_group_measured_fraction_full 1.007
_reflns_number_total             4220
_reflns_number_gt                3044
_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          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1146P)²+2.3749P] 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         4220
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_ref         0.3070
_refine_ls_wR_factor_gt          0.2928
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.173
_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_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 0.58873(17) 0.81610(17) 0.89248(15) 0.0674(5) Uani 1 1 d . . . . .
S2 S 0.93589(15) 1.28585(16) 0.3366(2) 0.0794(6) Uani 1 1 d . . . . .
N1 N 0.5657(5) 0.9773(5) 0.7728(5) 0.0601(12) Uani 1 1 d . . . . .
N2 N 0.7901(5) 1.2774(5) 0.4169(6) 0.0722(15) Uani 1 1 d . . . . .
O1 O 0.7227(5) 0.7769(5) 0.9256(5) 0.0912(15) Uani 1 1 d . . . . .
O2 O 0.4801(6) 0.8263(5) 0.9840(4) 0.0889(15) Uani 1 1 d . . . . .
O3 O 1.0432(4) 1.1692(5) 0.4042(6) 0.0901(16) Uani 1 1 d . . . . .
O4 O 0.9486(5) 1.4237(5) 0.2984(6) 0.1047(19) Uani 1 1 d . . . . .
C1 C 0.6732(6) 1.0192(6) 0.6948(6) 0.0625(14) Uani 1 1 d . . . . .
H1 H 0.7579 0.9586 0.7173 0.075 Uiso 1 1 calc R U . . .
C2 C 0.6680(6) 1.1379(6) 0.5906(6) 0.0638(15) Uani 1 1 d . . . . .
H2 H 0.5860 1.2032 0.5652 0.077 Uiso 1 1 calc R U . . .
C3 C 0.7881(6) 1.1640(6) 0.5187(7) 0.0669(16) Uani 1 1 d . . . . .
H3 H 0.8688 1.0968 0.5457 0.080 Uiso 1 1 calc R U . . .
C4 C 0.4316(6) 1.0586(6) 0.7358(5) 0.0558(13) Uani 1 1 d . . . . .
C5 C 0.3804(7) 1.0487(7) 0.6434(6) 0.0708(16) Uani 1 1 d . . . . .
H5 H 0.4300 0.9856 0.6077 0.085 Uiso 1 1 calc R U . . .
C6 C 0.2572(9) 1.1310(10) 0.6036(8) 0.096(3) Uani 1 1 d . . . . .
H6 H 0.2214 1.1220 0.5424 0.115 Uiso 1 1 calc R U . . .
C7 C 0.1859(9) 1.2261(11) 0.6520(11) 0.113(3) Uani 1 1 d . . . . .
H7 H 0.1029 1.2850 0.6219 0.136 Uiso 1 1 calc R U . . .
C8 C 0.2375(10) 1.2352(9) 0.7469(11) 0.111(3) Uani 1 1 d . . . . .
H8 H 0.1881 1.2990 0.7818 0.133 Uiso 1 1 calc R U . . .
C9 C 0.3608(7) 1.1506(7) 0.7895(7) 0.0793(19) Uani 1 1 d . . . . .
H9 H 0.3956 1.1557 0.8536 0.095 Uiso 1 1 calc R U . . .
C10 C 0.5738(6) 0.7089(6) 0.8254(5) 0.0596(14) Uani 1 1 d . . . . .
C11 C 0.6722(9) 0.6774(8) 0.7409(8) 0.091(2) Uani 1 1 d . . . . .
H11 H 0.7466 0.7131 0.7182 0.109 Uiso 1 1 calc R U . . .
C12 C 0.6595(10) 0.5912(8) 0.6891(8) 0.100(3) Uani 1 1 d . . . . .
H12 H 0.7261 0.5707 0.6300 0.120 Uiso 1 1 calc R U . . .
C13 C 0.5538(9) 0.5357(7) 0.7213(7) 0.083(2) Uani 1 1 d . . . . .
C14 C 0.4569(7) 0.5689(8) 0.8074(9) 0.087(2) Uani 1 1 d . . . . .
H14 H 0.3833 0.5318 0.8317 0.105 Uiso 1 1 calc R U . . .
C15 C 0.4662(6) 0.6552(7) 0.8584(7) 0.0755(18) Uani 1 1 d . . . . .
H15 H 0.3985 0.6775 0.9159 0.091 Uiso 1 1 calc R U . . .
C16 C 0.5420(12) 0.4415(10) 0.6668(10) 0.131(4) Uani 1 1 d . . . . .
H16A H 0.6137 0.4364 0.6026 0.197 Uiso 1 1 calc R U . . .
H16B H 0.4574 0.4782 0.6291 0.197 Uiso 1 1 calc R U . . .
H16C H 0.5471 0.3489 0.7334 0.197 Uiso 1 1 calc R U . . .
C17 C 0.9136(6) 1.2667(7) 0.2032(7) 0.078(2) Uani 1 1 d . . . . .
C18 C 0.8984(8) 1.3795(9) 0.0850(10) 0.102(3) Uani 1 1 d . . . . .
H18 H 0.8986 1.4682 0.0753 0.123 Uiso 1 1 calc R U . . .
C19 C 0.8829(9) 1.3582(11) -0.0194(10) 0.117(3) Uani 1 1 d . . . . .
H19 H 0.8784 1.4321 -0.1001 0.141 Uiso 1 1 calc R U . . .
C20 C 0.8744(8) 1.2335(11) -0.0062(9) 0.098(2) Uani 1 1 d . . . . .
C21 C 0.8863(8) 1.1233(9) 0.1111(10) 0.099(2) Uani 1 1 d . . . . .
H21 H 0.8800 1.0370 0.1200 0.118 Uiso 1 1 calc R U . . .
C22 C 0.9073(8) 1.1364(8) 0.2151(9) 0.093(2) Uani 1 1 d . . . . .
H22 H 0.9173 1.0593 0.2938 0.112 Uiso 1 1 calc R U . . .
C23 C 0.8496(11) 1.2132(14) -0.1186(11) 0.143(4) Uani 1 1 d . . . . .
H23A H 0.8686 1.1143 -0.0972 0.214 Uiso 1 1 calc R U . . .
H23B H 0.9069 1.2543 -0.1912 0.214 Uiso 1 1 calc R U . . .
H23C H 0.7575 1.2582 -0.1385 0.214 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
S1 O2 1.416(5) . ?
S1 O1 1.419(5) . ?
S1 N1 1.676(5) . ?
S1 C10 1.740(6) . ?
S2 O4 1.420(5) . ?
S2 O3 1.439(5) . ?
S2 N2 1.641(5) . ?
S2 C17 1.738(9) . ?
N1 C1 1.371(7) . ?
N1 C4 1.440(7) . ?
N2 C3 1.288(8) . ?
C1 C2 1.326(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.411(8) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.363(8) . ?
C4 C9 1.365(8) . ?
C5 C6 1.354(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.352(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(12) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.355(9) . ?
C10 C15 1.358(9) . ?
C11 C12 1.383(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.351(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(11) . ?
C13 C16 1.484(11) . ?
C14 C15 1.361(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.383(11) . ?
C17 C22 1.397(10) . ?
C18 C19 1.393(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.340(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.364(12) . ?
C20 C23 1.514(14) . ?
C21 C22 1.357(12) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
O2 S1 O1 120.3(3) . . ?
O2 S1 N1 105.8(3) . . ?
O1 S1 N1 105.9(3) . . ?
O2 S1 C10 109.3(3) . . ?
O1 S1 C10 109.6(3) . . ?
N1 S1 C10 104.8(3) . . ?
O4 S2 O3 117.2(3) . . ?
O4 S2 N2 107.7(3) . . ?
O3 S2 N2 111.7(3) . . ?
O4 S2 C17 109.2(4) . . ?
O3 S2 C17 108.4(3) . . ?
N2 S2 C17 101.4(3) . . ?
C1 N1 C4 119.5(5) . . ?
C1 N1 S1 120.0(4) . . ?
C4 N1 S1 119.1(4) . . ?
C3 N2 S2 116.6(4) . . ?
C2 C1 N1 126.2(6) . . ?
C2 C1 H1 116.9 . . ?
N1 C1 H1 116.9 . . ?
C1 C2 C3 119.3(6) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
N2 C3 C2 122.5(6) . . ?
N2 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C5 C4 C9 121.1(6) . . ?
C5 C4 N1 119.9(5) . . ?
C9 C4 N1 118.9(6) . . ?
C6 C5 C4 119.8(7) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 120.7(8) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.4(8) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 120.3(8) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C4 C9 C8 118.6(8) . . ?
C4 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C15 120.0(6) . . ?
C11 C10 S1 119.2(5) . . ?
C15 C10 S1 120.7(5) . . ?
C10 C11 C12 118.6(7) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 122.3(8) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 117.5(7) . . ?
C12 C13 C16 122.0(9) . . ?
C14 C13 C16 120.5(9) . . ?
C15 C14 C13 121.3(7) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C10 C15 C14 120.2(7) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.0(9) . . ?
C18 C17 S2 121.1(7) . . ?
C22 C17 S2 119.9(6) . . ?
C17 C18 C19 118.8(9) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 121.5(9) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 119.4(10) . . ?
C19 C20 C23 121.3(10) . . ?
C21 C20 C23 119.3(10) . . ?
C22 C21 C20 121.6(9) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C17 119.6(8) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
O2 S1 N1 C1 154.8(5) . . . . ?
O1 S1 N1 C1 26.1(5) . . . . ?
C10 S1 N1 C1 -89.7(5) . . . . ?
O2 S1 N1 C4 -38.3(5) . . . . ?
O1 S1 N1 C4 -167.0(4) . . . . ?
C10 S1 N1 C4 77.2(5) . . . . ?
O4 S2 N2 C3 -137.8(6) . . . . ?
O3 S2 N2 C3 -7.6(6) . . . . ?
C17 S2 N2 C3 107.7(6) . . . . ?
C4 N1 C1 C2 6.8(9) . . . . ?
S1 N1 C1 C2 173.6(5) . . . . ?
N1 C1 C2 C3 -178.4(6) . . . . ?
S2 N2 C3 C2 -174.5(5) . . . . ?
C1 C2 C3 N2 -179.6(6) . . . . ?
C1 N1 C4 C5 76.2(7) . . . . ?
S1 N1 C4 C5 -90.8(6) . . . . ?
C1 N1 C4 C9 -100.1(7) . . . . ?
S1 N1 C4 C9 92.9(6) . . . . ?
C9 C4 C5 C6 -0.1(10) . . . . ?
N1 C4 C5 C6 -176.3(6) . . . . ?
C4 C5 C6 C7 2.0(11) . . . . ?
C5 C6 C7 C8 -2.6(13) . . . . ?
C6 C7 C8 C9 1.3(14) . . . . ?
C5 C4 C9 C8 -1.1(10) . . . . ?
N1 C4 C9 C8 175.1(7) . . . . ?
C7 C8 C9 C4 0.5(13) . . . . ?
O2 S1 C10 C11 -175.9(5) . . . . ?
O1 S1 C10 C11 -42.1(6) . . . . ?
N1 S1 C10 C11 71.1(6) . . . . ?
O2 S1 C10 C15 3.1(6) . . . . ?
O1 S1 C10 C15 136.9(5) . . . . ?
N1 S1 C10 C15 -109.8(5) . . . . ?
C15 C10 C11 C12 0.5(11) . . . . ?
S1 C10 C11 C12 179.5(6) . . . . ?
C10 C11 C12 C13 -1.0(13) . . . . ?
C11 C12 C13 C14 0.6(12) . . . . ?
C11 C12 C13 C16 -179.0(8) . . . . ?
C12 C13 C14 C15 0.3(11) . . . . ?
C16 C13 C14 C15 -180.0(7) . . . . ?
C11 C10 C15 C14 0.5(10) . . . . ?
S1 C10 C15 C14 -178.6(5) . . . . ?
C13 C14 C15 C10 -0.9(11) . . . . ?
O4 S2 C17 C18 -5.8(7) . . . . ?
O3 S2 C17 C18 -134.6(6) . . . . ?
N2 S2 C17 C18 107.7(6) . . . . ?
O4 S2 C17 C22 175.9(5) . . . . ?
O3 S2 C17 C22 47.0(6) . . . . ?
N2 S2 C17 C22 -70.7(6) . . . . ?
C22 C17 C18 C19 -2.6(11) . . . . ?
S2 C17 C18 C19 179.0(6) . . . . ?
C17 C18 C19 C20 4.0(13) . . . . ?
C18 C19 C20 C21 -2.6(13) . . . . ?
C18 C19 C20 C23 176.5(8) . . . . ?
C19 C20 C21 C22 -0.2(13) . . . . ?
C23 C20 C21 C22 -179.3(8) . . . . ?
C20 C21 C22 C17 1.6(12) . . . . ?
C18 C17 C22 C21 -0.1(11) . . . . ?
S2 C17 C22 C21 178.3(6) . . . . ?

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
C1 H1 O3 0.93 2.66 3.365(8) 133.2 2_776
C3 H3 O3 0.93 2.59 3.298(8) 133.7 2_776
C9 H9 O2 0.93 2.63 3.553(9) 173.1 2_677

_refine_diff_density_max         0.572
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.083

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1012006'
#######################################################################
#
#                 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_cd21495

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H23 N3 O8 S'
_chemical_formula_weight         585.57

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                   11.441(2)
_cell_length_b                   15.055(3)
_cell_length_c                   15.927(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.324(4)
_cell_angle_gamma                90
_cell_volume                     2721.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2766
_cell_measurement_theta_min      4.674
_cell_measurement_theta_max      50.991

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.133
_exptl_absorpt_coefficient_mu    0.178
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6307
_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            15792
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5332
_reflns_number_gt                3610
_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)+(0.0781P)²+0.4054P] 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         5332
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1681
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.005
_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 0.08904(6) 0.38574(5) 0.35020(4) 0.0449(2) Uani 1 1 d . . . . .
N1 N 0.21468(19) 0.36554(14) 0.41002(13) 0.0416(5) Uani 1 1 d . . . . .
N2 N 0.1895(4) 0.0953(2) 0.2572(2) 0.0816(10) Uani 1 1 d . . . . .
N3 N 0.6252(3) 0.4191(2) 0.24257(18) 0.0647(8) Uani 1 1 d . . . . .
O1 O 0.11770(16) 0.35933(13) 0.52969(11) 0.0457(5) Uani 1 1 d . . . . .
O2 O 0.46289(16) 0.24962(12) 0.47910(12) 0.0465(5) Uani 1 1 d . . . . .
O3 O 0.2748(4) 0.1205(2) 0.22606(18) 0.1101(11) Uani 1 1 d . . . . .
O4 O 0.1060(3) 0.0575(2) 0.21820(19) 0.1233(13) Uani 1 1 d . . . . .
O5 O 0.6903(3) 0.4610(2) 0.20229(17) 0.1129(11) Uani 1 1 d . . . . .
O6 O 0.5344(3) 0.38503(19) 0.20986(15) 0.0830(8) Uani 1 1 d . . . . .
O7 O 0.01229(19) 0.31118(15) 0.35138(13) 0.0642(6) Uani 1 1 d . . . . .
O8 O 0.04509(18) 0.47083(13) 0.36992(13) 0.0581(6) Uani 1 1 d . . . . .
C1 C 0.1536(3) 0.34315(18) 0.61665(17) 0.0438(7) Uani 1 1 d . . . . .
C2 C 0.0792(3) 0.3447(2) 0.6767(2) 0.0564(8) Uani 1 1 d . . . . .
H2 H -0.0006 0.3572 0.6638 0.068 Uiso 1 1 calc R U . . .
C3 C 0.1308(3) 0.3261(2) 0.7587(2) 0.0639(9) Uani 1 1 d . . . . .
H3 H 0.0845 0.3268 0.8027 0.077 Uiso 1 1 calc R U . . .
C4 C 0.2488(3) 0.3070(2) 0.77581(19) 0.0639(9) Uani 1 1 d . . . . .
H4A H 0.2803 0.2941 0.8312 0.077 Uiso 1 1 calc R U . . .
C5 C 0.3213(3) 0.3063(2) 0.71370(17) 0.0532(8) Uani 1 1 d . . . . .
H5 H 0.4011 0.2934 0.7261 0.064 Uiso 1 1 calc R U . . .
C6 C 0.2715(2) 0.32555(18) 0.63131(16) 0.0428(7) Uani 1 1 d . . . . .
C7 C 0.3221(2) 0.32656(17) 0.54939(15) 0.0390(6) Uani 1 1 d . . . . .
C8 C 0.2144(2) 0.35282(17) 0.48876(16) 0.0377(6) Uani 1 1 d . . . . .
C9 C 0.4289(2) 0.38659(19) 0.54001(17) 0.0445(7) Uani 1 1 d . . . . .
H9A H 0.4108 0.4282 0.4937 0.053 Uiso 1 1 calc R U . . .
H9B H 0.4525 0.4197 0.5917 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5258(2) 0.32227(19) 0.52196(17) 0.0443(7) Uani 1 1 d . . . . .
H10 H 0.5689 0.3014 0.5755 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3681(2) 0.23213(18) 0.52511(16) 0.0404(6) Uani 1 1 d . . . . .
H11 H 0.3990 0.2013 0.5774 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2772(3) 0.17390(17) 0.47641(17) 0.0438(7) Uani 1 1 d . . . . .
C13 C 0.2794(3) 0.15685(19) 0.39155(17) 0.0482(7) Uani 1 1 d . . . . .
H13 H 0.3418 0.1765 0.3643 0.058 Uiso 1 1 calc R U . . .
C14 C 0.1878(3) 0.1103(2) 0.3482(2) 0.0567(8) Uani 1 1 d . . . . .
C15 C 0.0943(4) 0.0806(2) 0.3859(3) 0.0788(11) Uani 1 1 d . . . . .
H15 H 0.0327 0.0502 0.3546 0.095 Uiso 1 1 calc R U . . .
C16 C 0.0931(4) 0.0964(2) 0.4703(3) 0.0873(13) Uani 1 1 d . . . . .
H16 H 0.0304 0.0765 0.4970 0.105 Uiso 1 1 calc R U . . .
C17 C 0.1848(3) 0.1420(2) 0.5158(2) 0.0676(10) Uani 1 1 d . . . . .
H17 H 0.1845 0.1514 0.5735 0.081 Uiso 1 1 calc R U . . .
C18 C 0.6107(2) 0.36034(18) 0.46742(17) 0.0433(7) Uani 1 1 d . . . . .
C19 C 0.7217(3) 0.3881(2) 0.50318(19) 0.0542(8) Uani 1 1 d . . . . .
H19 H 0.7442 0.3814 0.5610 0.065 Uiso 1 1 calc R U . . .
C20 C 0.7993(3) 0.4258(2) 0.4535(2) 0.0608(9) Uani 1 1 d . . . . .
H20 H 0.8737 0.4437 0.4782 0.073 Uiso 1 1 calc R U . . .
C21 C 0.7678(3) 0.4370(2) 0.3687(2) 0.0562(8) Uani 1 1 d . . . . .
H21 H 0.8194 0.4628 0.3352 0.067 Uiso 1 1 calc R U . . .
C22 C 0.6578(3) 0.40924(19) 0.33411(18) 0.0487(7) Uani 1 1 d . . . . .
C23 C 0.5789(3) 0.37147(18) 0.38082(17) 0.0464(7) Uani 1 1 d . . . . .
H23 H 0.5051 0.3535 0.3552 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1348(3) 0.3908(2) 0.24919(17) 0.0482(7) Uani 1 1 d . . . . .
C25 C 0.2323(3) 0.3484(3) 0.2287(2) 0.0691(10) Uani 1 1 d . . . . .
H25 H 0.2825 0.3194 0.2704 0.083 Uiso 1 1 calc R U . . .
C26 C 0.2568(4) 0.3486(3) 0.1460(2) 0.0794(11) Uani 1 1 d . . . . .
H26 H 0.3232 0.3190 0.1323 0.095 Uiso 1 1 calc R U . . .
C27 C 0.1842(4) 0.3919(3) 0.0834(2) 0.0709(11) Uani 1 1 d . . . . .
C28 C 0.0876(4) 0.4333(3) 0.1058(2) 0.0818(12) Uani 1 1 d . . . . .
H28 H 0.0368 0.4620 0.0642 0.098 Uiso 1 1 calc R U . . .
C29 C 0.0622(3) 0.4343(2) 0.1875(2) 0.0693(10) Uani 1 1 d . . . . .
H29 H -0.0039 0.4643 0.2011 0.083 Uiso 1 1 calc R U . . .
C30 C 0.2105(4) 0.3907(3) -0.0064(2) 0.1034(16) Uani 1 1 d . . . . .
H30A H 0.1413 0.3729 -0.0430 0.155 Uiso 1 1 calc R U . . .
H30B H 0.2731 0.3493 -0.0116 0.155 Uiso 1 1 calc R U . . .
H30C H 0.2341 0.4489 -0.0220 0.155 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
S1 O8 1.426(2) . ?
S1 O7 1.427(2) . ?
S1 N1 1.648(2) . ?
S1 C24 1.756(3) . ?
N1 C8 1.269(3) . ?
N2 O3 1.212(5) . ?
N2 O4 1.213(4) . ?
N2 C14 1.469(5) . ?
N3 O6 1.215(4) . ?
N3 O5 1.219(4) . ?
N3 C22 1.466(4) . ?
O1 C8 1.358(3) . ?
O1 C1 1.415(3) . ?
O2 C11 1.409(3) . ?
O2 C10 1.434(3) . ?
C1 C2 1.358(4) . ?
C1 C6 1.365(4) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.493(4) . ?
C7 C8 1.517(3) . ?
C7 C9 1.543(4) . ?
C7 C11 1.581(4) . ?
C9 C10 1.526(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C18 1.497(4) . ?
C10 H10 0.9800 . ?
C11 C12 1.499(4) . ?
C11 H11 0.9800 . ?
C12 C13 1.379(4) . ?
C12 C17 1.382(4) . ?
C13 C14 1.372(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(5) . ?
C15 C16 1.367(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.389(4) . ?
C18 C23 1.391(4) . ?
C19 C20 1.384(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.363(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.365(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(5) . ?
C24 C29 1.369(4) . ?
C25 C26 1.382(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.356(6) . ?
C27 C30 1.498(5) . ?
C28 C29 1.370(5) . ?
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
O8 S1 O7 117.97(14) . . ?
O8 S1 N1 110.15(12) . . ?
O7 S1 N1 109.88(12) . . ?
O8 S1 C24 108.51(14) . . ?
O7 S1 C24 107.60(14) . . ?
N1 S1 C24 101.40(13) . . ?
C8 N1 S1 119.2(2) . . ?
O3 N2 O4 124.0(4) . . ?
O3 N2 C14 117.9(3) . . ?
O4 N2 C14 118.0(4) . . ?
O6 N3 O5 122.6(3) . . ?
O6 N3 C22 118.6(3) . . ?
O5 N3 C22 118.7(3) . . ?
C8 O1 C1 107.8(2) . . ?
C11 O2 C10 105.5(2) . . ?
C2 C1 C6 125.2(3) . . ?
C2 C1 O1 123.8(3) . . ?
C6 C1 O1 111.0(2) . . ?
C1 C2 C3 115.4(3) . . ?
C1 C2 H2 122.3 . . ?
C3 C2 H2 122.3 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 121.9(3) . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
C4 C5 C6 117.8(3) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C1 C6 C5 118.6(3) . . ?
C1 C6 C7 109.5(2) . . ?
C5 C6 C7 131.9(3) . . ?
C6 C7 C8 100.7(2) . . ?
C6 C7 C9 119.4(2) . . ?
C8 C7 C9 112.0(2) . . ?
C6 C7 C11 112.5(2) . . ?
C8 C7 C11 110.3(2) . . ?
C9 C7 C11 102.1(2) . . ?
N1 C8 O1 124.6(2) . . ?
N1 C8 C7 124.4(2) . . ?
O1 C8 C7 111.0(2) . . ?
C10 C9 C7 104.5(2) . . ?
C10 C9 H9A 110.9 . . ?
C7 C9 H9A 110.9 . . ?
C10 C9 H9B 110.9 . . ?
C7 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
O2 C10 C18 109.8(2) . . ?
O2 C10 C9 103.9(2) . . ?
C18 C10 C9 114.0(2) . . ?
O2 C10 H10 109.6 . . ?
C18 C10 H10 109.6 . . ?
C9 C10 H10 109.6 . . ?
O2 C11 C12 111.7(2) . . ?
O2 C11 C7 105.2(2) . . ?
C12 C11 C7 114.9(2) . . ?
O2 C11 H11 108.3 . . ?
C12 C11 H11 108.3 . . ?
C7 C11 H11 108.3 . . ?
C13 C12 C17 119.4(3) . . ?
C13 C12 C11 121.2(3) . . ?
C17 C12 C11 119.3(3) . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C15 C14 C13 122.5(3) . . ?
C15 C14 N2 119.4(3) . . ?
C13 C14 N2 118.0(3) . . ?
C14 C15 C16 118.7(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C17 120.1(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.5(3) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C19 C18 C23 118.7(3) . . ?
C19 C18 C10 120.3(3) . . ?
C23 C18 C10 120.9(2) . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 118.2(3) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C23 C22 C21 123.0(3) . . ?
C23 C22 N3 118.8(3) . . ?
C21 C22 N3 118.2(3) . . ?
C22 C23 C18 118.8(3) . . ?
C22 C23 H23 120.6 . . ?
C18 C23 H23 120.6 . . ?
C25 C24 C29 119.6(3) . . ?
C25 C24 S1 123.3(2) . . ?
C29 C24 S1 117.0(3) . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 117.7(3) . . ?
C28 C27 C30 121.8(4) . . ?
C26 C27 C30 120.6(4) . . ?
C27 C28 C29 122.3(3) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C24 119.6(4) . . ?
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
O8 S1 N1 C8 68.9(2) . . . . ?
O7 S1 N1 C8 -62.7(2) . . . . ?
C24 S1 N1 C8 -176.3(2) . . . . ?
C8 O1 C1 C2 179.7(3) . . . . ?
C8 O1 C1 C6 -0.6(3) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
O1 C1 C2 C3 179.3(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
O1 C1 C6 C5 -178.7(2) . . . . ?
C2 C1 C6 C7 177.8(3) . . . . ?
O1 C1 C6 C7 -1.8(3) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C4 C5 C6 C7 -176.8(3) . . . . ?
C1 C6 C7 C8 3.2(3) . . . . ?
C5 C6 C7 C8 179.6(3) . . . . ?
C1 C6 C7 C9 126.1(3) . . . . ?
C5 C6 C7 C9 -57.5(4) . . . . ?
C1 C6 C7 C11 -114.3(3) . . . . ?
C5 C6 C7 C11 62.1(4) . . . . ?
S1 N1 C8 O1 -3.8(4) . . . . ?
S1 N1 C8 C7 174.97(19) . . . . ?
C1 O1 C8 N1 -178.3(2) . . . . ?
C1 O1 C8 C7 2.8(3) . . . . ?
C6 C7 C8 N1 177.4(2) . . . . ?
C9 C7 C8 N1 49.5(3) . . . . ?
C11 C7 C8 N1 -63.5(3) . . . . ?
C6 C7 C8 O1 -3.6(3) . . . . ?
C9 C7 C8 O1 -131.6(2) . . . . ?
C11 C7 C8 O1 115.4(2) . . . . ?
C6 C7 C9 C10 118.8(2) . . . . ?
C8 C7 C9 C10 -124.0(2) . . . . ?
C11 C7 C9 C10 -5.9(2) . . . . ?
C11 O2 C10 C18 -166.6(2) . . . . ?
C11 O2 C10 C9 -44.3(3) . . . . ?
C7 C9 C10 O2 29.6(3) . . . . ?
C7 C9 C10 C18 149.2(2) . . . . ?
C10 O2 C11 C12 165.5(2) . . . . ?
C10 O2 C11 C7 40.2(2) . . . . ?
C6 C7 C11 O2 -149.2(2) . . . . ?
C8 C7 C11 O2 99.2(2) . . . . ?
C9 C7 C11 O2 -20.0(2) . . . . ?
C6 C7 C11 C12 87.5(3) . . . . ?
C8 C7 C11 C12 -24.0(3) . . . . ?
C9 C7 C11 C12 -143.2(2) . . . . ?
O2 C11 C12 C13 -11.9(3) . . . . ?
C7 C11 C12 C13 107.8(3) . . . . ?
O2 C11 C12 C17 172.8(3) . . . . ?
C7 C11 C12 C17 -67.5(3) . . . . ?
C17 C12 C13 C14 1.6(4) . . . . ?
C11 C12 C13 C14 -173.8(3) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C12 C13 C14 N2 177.9(3) . . . . ?
O3 N2 C14 C15 -178.2(4) . . . . ?
O4 N2 C14 C15 0.8(5) . . . . ?
O3 N2 C14 C13 4.1(5) . . . . ?
O4 N2 C14 C13 -176.9(3) . . . . ?
C13 C14 C15 C16 -1.3(5) . . . . ?
N2 C14 C15 C16 -178.9(3) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C12 1.5(6) . . . . ?
C13 C12 C17 C16 -2.5(5) . . . . ?
C11 C12 C17 C16 172.9(3) . . . . ?
O2 C10 C18 C19 -141.0(3) . . . . ?
C9 C10 C18 C19 102.8(3) . . . . ?
O2 C10 C18 C23 41.2(3) . . . . ?
C9 C10 C18 C23 -75.0(3) . . . . ?
C23 C18 C19 C20 -0.3(4) . . . . ?
C10 C18 C19 C20 -178.1(3) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C20 C21 C22 N3 -178.4(3) . . . . ?
O6 N3 C22 C23 -7.7(4) . . . . ?
O5 N3 C22 C23 172.5(3) . . . . ?
O6 N3 C22 C21 171.1(3) . . . . ?
O5 N3 C22 C21 -8.7(5) . . . . ?
C21 C22 C23 C18 -0.1(4) . . . . ?
N3 C22 C23 C18 178.7(2) . . . . ?
C19 C18 C23 C22 0.0(4) . . . . ?
C10 C18 C23 C22 177.8(3) . . . . ?
O8 S1 C24 C25 141.8(3) . . . . ?
O7 S1 C24 C25 -89.5(3) . . . . ?
N1 S1 C24 C25 25.8(3) . . . . ?
O8 S1 C24 C29 -43.4(3) . . . . ?
O7 S1 C24 C29 85.3(3) . . . . ?
N1 S1 C24 C29 -159.4(3) . . . . ?
C29 C24 C25 C26 -0.7(5) . . . . ?
S1 C24 C25 C26 173.9(3) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
C25 C26 C27 C30 -179.2(3) . . . . ?
C26 C27 C28 C29 1.1(6) . . . . ?
C30 C27 C28 C29 179.5(4) . . . . ?
C27 C28 C29 C24 -1.3(6) . . . . ?
C25 C24 C29 C28 1.1(5) . . . . ?
S1 C24 C29 C28 -173.9(3) . . . . ?

_refine_diff_density_max         0.300
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.077

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 989483'
