# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_cd213583
_database_code_depnum_ccdc_archive 'CCDC 966978'
_audit_update_record             
;
2013-10-17 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H15 N O2 S'
_chemical_formula_weight         297.36

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   P2(1)2(1)2(1)

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

_cell_length_a                   6.2454(10)
_cell_length_b                   7.9709(13)
_cell_length_c                   30.185(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1502.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1091
_cell_measurement_theta_min      5.286
_cell_measurement_theta_max      36.659

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.32061
_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            9020
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         25.99
_reflns_number_total             2960
_reflns_number_gt                1685
_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)+(0.0592P)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   0.21(14)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2960
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_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 0.98472(16) 0.50440(13) 0.89675(3) 0.0731(3) Uani 1 1 d . . .
N1 N 0.9789(4) 0.5381(3) 0.84248(9) 0.0655(7) Uani 1 1 d . . .
O1 O 0.8548(5) 0.3615(3) 0.90426(8) 0.0873(8) Uani 1 1 d . . .
O2 O 1.2052(4) 0.5041(4) 0.90825(9) 0.0937(8) Uani 1 1 d . . .
C1 C 1.1288(6) 0.6290(5) 0.81920(14) 0.0768(11) Uani 1 1 d . . .
H1 H 1.2578 0.6699 0.8302 0.092 Uiso 1 1 calc R . .
C2 C 1.0554(6) 0.6478(5) 0.77791(14) 0.0756(11) Uani 1 1 d . . .
H2 H 1.1260 0.7037 0.7552 0.091 Uiso 1 1 calc R . .
C3 C 0.8522(5) 0.5688(4) 0.77427(11) 0.0576(9) Uani 1 1 d . . .
C4 C 0.8077(5) 0.5017(5) 0.81476(11) 0.0633(8) Uani 1 1 d . . .
H4 H 0.6850 0.4423 0.8224 0.076 Uiso 1 1 calc R . .
C5 C 0.7192(6) 0.5587(4) 0.73399(11) 0.0579(9) Uani 1 1 d . . .
C6 C 0.7797(7) 0.6416(5) 0.69604(13) 0.0879(13) Uani 1 1 d . . .
H6 H 0.9073 0.7017 0.6954 0.105 Uiso 1 1 calc R . .
C7 C 0.6499(8) 0.6357(7) 0.65840(14) 0.1043(15) Uani 1 1 d . . .
H7 H 0.6927 0.6913 0.6328 0.125 Uiso 1 1 calc R . .
C8 C 0.4639(7) 0.5508(6) 0.65858(14) 0.0910(13) Uani 1 1 d . . .
H8 H 0.3765 0.5505 0.6336 0.109 Uiso 1 1 calc R . .
C9 C 0.4048(6) 0.4654(5) 0.69559(15) 0.0849(12) Uani 1 1 d . . .
H9 H 0.2783 0.4039 0.6956 0.102 Uiso 1 1 calc R . .
C10 C 0.5304(6) 0.4689(5) 0.73326(11) 0.0703(10) Uani 1 1 d . . .
H10 H 0.4873 0.4101 0.7583 0.084 Uiso 1 1 calc R . .
C11 C 0.8621(6) 0.6793(5) 0.92090(10) 0.0589(9) Uani 1 1 d . . .
C12 C 0.6595(6) 0.6662(5) 0.93786(12) 0.0714(10) Uani 1 1 d . . .
H12 H 0.5864 0.5647 0.9364 0.086 Uiso 1 1 calc R . .
C13 C 0.5651(7) 0.8029(6) 0.95696(12) 0.0766(11) Uani 1 1 d . . .
H13 H 0.4278 0.7934 0.9686 0.092 Uiso 1 1 calc R . .
C14 C 0.6705(7) 0.9552(5) 0.95926(11) 0.0713(11) Uani 1 1 d . . .
C15 C 0.8754(6) 0.9647(5) 0.94216(12) 0.0719(10) Uani 1 1 d . . .
H15 H 0.9498 1.0656 0.9439 0.086 Uiso 1 1 calc R . .
C16 C 0.9711(6) 0.8295(5) 0.92286(11) 0.0667(9) Uani 1 1 d . . .
H16 H 1.1083 0.8384 0.9111 0.080 Uiso 1 1 calc R . .
C17 C 0.5618(8) 1.1071(6) 0.97841(15) 0.1052(15) Uani 1 1 d . . .
H17A H 0.4109 1.0861 0.9809 0.158 Uiso 1 1 calc R . .
H17B H 0.5853 1.2017 0.9593 0.158 Uiso 1 1 calc R . .
H17C H 0.6198 1.1304 1.0072 0.158 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 1.417(3) . ?
S1 O2 1.420(2) . ?
S1 N1 1.660(3) . ?
S1 C11 1.750(4) . ?
N1 C1 1.377(4) . ?
N1 C4 1.388(4) . ?
C1 C2 1.336(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.421(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(4) . ?
C3 C5 1.475(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(5) . ?
C5 C10 1.380(4) . ?
C6 C7 1.397(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.344(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.359(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.369(5) . ?
C11 C16 1.378(5) . ?
C12 C13 1.367(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(5) . ?
C14 C17 1.503(5) . ?
C15 C16 1.363(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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 121.00(19) . . ?
O1 S1 N1 105.99(15) . . ?
O2 S1 N1 105.23(16) . . ?
O1 S1 C11 108.85(17) . . ?
O2 S1 C11 108.90(19) . . ?
N1 S1 C11 105.81(15) . . ?
C1 N1 C4 109.0(3) . . ?
C1 N1 S1 125.0(3) . . ?
C4 N1 S1 125.3(2) . . ?
C2 C1 N1 107.5(3) . . ?
C2 C1 H1 126.2 . . ?
N1 C1 H1 126.2 . . ?
C1 C2 C3 109.2(3) . . ?
C1 C2 H2 125.4 . . ?
C3 C2 H2 125.4 . . ?
C4 C3 C2 106.7(3) . . ?
C4 C3 C5 127.1(3) . . ?
C2 C3 C5 126.2(3) . . ?
C3 C4 N1 107.5(3) . . ?
C3 C4 H4 126.2 . . ?
N1 C4 H4 126.2 . . ?
C6 C5 C10 118.1(3) . . ?
C6 C5 C3 120.4(3) . . ?
C10 C5 C3 121.5(3) . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C5 C10 C9 120.6(3) . . ?
C5 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C16 120.5(4) . . ?
C12 C11 S1 120.0(3) . . ?
C16 C11 S1 119.6(3) . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 118.0(4) . . ?
C13 C14 C17 120.7(4) . . ?
C15 C14 C17 121.2(4) . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C11 119.3(3) . . ?
C15 C16 H16 120.4 . . ?
C11 C16 H16 120.4 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 N1 C1 -159.2(3) . . . . ?
O2 S1 N1 C1 -30.0(3) . . . . ?
C11 S1 N1 C1 85.3(3) . . . . ?
O1 S1 N1 C4 31.1(3) . . . . ?
O2 S1 N1 C4 160.4(3) . . . . ?
C11 S1 N1 C4 -84.4(3) . . . . ?
C4 N1 C1 C2 -0.6(4) . . . . ?
S1 N1 C1 C2 -171.7(3) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 C5 -179.0(3) . . . . ?
C2 C3 C4 N1 -0.1(4) . . . . ?
C5 C3 C4 N1 178.6(3) . . . . ?
C1 N1 C4 C3 0.4(4) . . . . ?
S1 N1 C4 C3 171.5(2) . . . . ?
C4 C3 C5 C6 176.2(4) . . . . ?
C2 C3 C5 C6 -5.4(5) . . . . ?
C4 C3 C5 C10 -3.0(5) . . . . ?
C2 C3 C5 C10 175.5(3) . . . . ?
C10 C5 C6 C7 1.0(6) . . . . ?
C3 C5 C6 C7 -178.1(4) . . . . ?
C5 C6 C7 C8 0.5(7) . . . . ?
C6 C7 C8 C9 -2.0(7) . . . . ?
C7 C8 C9 C10 1.9(7) . . . . ?
C6 C5 C10 C9 -1.2(5) . . . . ?
C3 C5 C10 C9 178.0(3) . . . . ?
C8 C9 C10 C5 -0.3(6) . . . . ?
O1 S1 C11 C12 -7.9(3) . . . . ?
O2 S1 C11 C12 -141.7(3) . . . . ?
N1 S1 C11 C12 105.7(3) . . . . ?
O1 S1 C11 C16 171.9(3) . . . . ?
O2 S1 C11 C16 38.1(3) . . . . ?
N1 S1 C11 C16 -74.6(3) . . . . ?
C16 C11 C12 C13 -0.2(5) . . . . ?
S1 C11 C12 C13 179.5(3) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C12 C13 C14 C17 177.1(4) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C17 C14 C15 C16 -176.8(4) . . . . ?
C14 C15 C16 C11 -0.9(5) . . . . ?
C12 C11 C16 C15 0.5(5) . . . . ?
S1 C11 C16 C15 -179.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.039
####################################################################### 
# 
# 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_cd213658
_database_code_depnum_ccdc_archive 'CCDC 972417'
_audit_update_record             
;
2013-11-18 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H55 N2 O10.50 S2'
_chemical_formula_weight         1036.18

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   C2/c

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

_cell_length_a                   41.536(6)
_cell_length_b                   9.8916(15)
_cell_length_c                   25.763(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.590(3)
_cell_angle_gamma                90.00
_cell_volume                     10564(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4123
_cell_measurement_theta_min      4.892
_cell_measurement_theta_max      50.920

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4360
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.43279
_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            30471
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10369
_reflns_number_gt                6102
_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)+(0.0840P)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         10369
_refine_ls_number_parameters     680
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.209354(18) 1.02406(8) 0.34788(3) 0.0470(2) Uani 1 1 d . . .
S2 S 0.044730(19) 0.56272(8) 0.63697(3) 0.0532(2) Uani 1 1 d . . .
N1 N 0.17104(5) 1.0465(2) 0.33658(8) 0.0431(6) Uani 1 1 d . . .
N2 N 0.08216(6) 0.5231(3) 0.64959(9) 0.0496(6) Uani 1 1 d . . .
O1 O 0.12855(5) 0.80837(19) 0.31545(8) 0.0517(5) Uani 1 1 d . . .
O2 O 0.05345(5) 0.7945(2) 0.41178(8) 0.0533(5) Uani 1 1 d . . .
O3 O 0.08235(6) 0.7172(3) 0.48154(11) 0.0840(8) Uani 1 1 d . . .
O4 O 0.21692(5) 1.0754(2) 0.39904(8) 0.0589(6) Uani 1 1 d . . .
O5 O 0.22446(5) 1.0780(2) 0.30452(9) 0.0623(6) Uani 1 1 d . . .
O6 O 0.12621(5) 0.7506(2) 0.67797(8) 0.0583(6) Uani 1 1 d . . .
O7 O 0.19772(5) 0.7816(2) 0.57504(8) 0.0536(5) Uani 1 1 d . . .
O8 O 0.16648(7) 0.8574(3) 0.50821(12) 0.0952(9) Uani 1 1 d . . .
O9 O 0.03689(5) 0.5188(2) 0.58500(9) 0.0663(6) Uani 1 1 d . . .
O10 O 0.02754(5) 0.5115(2) 0.67862(9) 0.0717(7) Uani 1 1 d . . .
O11 O 0.0000 0.3242(6) 0.7500 0.136(2) Uani 1 2 d SD . .
C1 C 0.11521(6) 1.0159(3) 0.35041(10) 0.0395(6) Uani 1 1 d . . .
C2 C 0.14873(6) 1.0195(3) 0.37865(10) 0.0427(7) Uani 1 1 d . . .
H2A H 0.1501 1.0908 0.4046 0.051 Uiso 1 1 calc R . .
H2B H 0.1538 0.9338 0.3956 0.051 Uiso 1 1 calc R . .
C3 C 0.15610(7) 1.0050(3) 0.28488(11) 0.0486(7) Uani 1 1 d . . .
H3A H 0.1530 1.0824 0.2620 0.058 Uiso 1 1 calc R . .
H3B H 0.1694 0.9387 0.2685 0.058 Uiso 1 1 calc R . .
C4 C 0.12465(7) 0.9457(3) 0.29744(11) 0.0441(7) Uani 1 1 d . . .
C5 C 0.09511(8) 0.9356(3) 0.26092(12) 0.0542(8) Uani 1 1 d . . .
H5 H 0.0905 0.9857 0.2308 0.065 Uiso 1 1 calc R . .
C6 C 0.07719(9) 0.8413(4) 0.28039(13) 0.0634(9) Uani 1 1 d . . .
H6 H 0.0572 0.8108 0.2670 0.076 Uiso 1 1 calc R . .
C7 C 0.09586(8) 0.7924(3) 0.32918(13) 0.0561(8) Uani 1 1 d . . .
H7 H 0.0901 0.7019 0.3411 0.067 Uiso 1 1 calc R . .
C8 C 0.09339(7) 0.9059(3) 0.36931(11) 0.0444(7) Uani 1 1 d . . .
C9 C 0.07485(7) 0.9058(3) 0.40896(11) 0.0438(7) Uani 1 1 d . . .
C10 C 0.05985(8) 0.7048(3) 0.45145(13) 0.0551(8) Uani 1 1 d . . .
C11 C 0.03579(9) 0.5941(4) 0.45015(14) 0.0756(11) Uani 1 1 d . . .
H11A H 0.0445 0.5158 0.4342 0.113 Uiso 1 1 calc R . .
H11B H 0.0166 0.6225 0.4305 0.113 Uiso 1 1 calc R . .
H11C H 0.0306 0.5724 0.4850 0.113 Uiso 1 1 calc R . .
C12 C 0.07061(7) 1.0157(3) 0.44616(11) 0.0467(7) Uani 1 1 d . . .
C13 C 0.04085(9) 1.0761(4) 0.44946(13) 0.0724(10) Uani 1 1 d . . .
H13 H 0.0229 1.0398 0.4312 0.087 Uiso 1 1 calc R . .
C14 C 0.03752(12) 1.1894(5) 0.47957(16) 0.0918(13) Uani 1 1 d . . .
H14 H 0.0175 1.2309 0.4805 0.110 Uiso 1 1 calc R . .
C15 C 0.06316(14) 1.2411(4) 0.50787(15) 0.0871(13) Uani 1 1 d . . .
H15 H 0.0607 1.3179 0.5281 0.105 Uiso 1 1 calc R . .
C16 C 0.09293(12) 1.1797(5) 0.50675(14) 0.0840(13) Uani 1 1 d . . .
H16 H 0.1105 1.2138 0.5267 0.101 Uiso 1 1 calc R . .
C17 C 0.09641(8) 1.0673(4) 0.47584(12) 0.0627(9) Uani 1 1 d . . .
H17 H 0.1165 1.0259 0.4751 0.075 Uiso 1 1 calc R . .
C18 C 0.10026(7) 1.1564(3) 0.34254(10) 0.0400(6) Uani 1 1 d . . .
C19 C 0.06717(7) 1.1724(3) 0.33297(11) 0.0502(7) Uani 1 1 d . . .
H19 H 0.0540 1.0965 0.3305 0.060 Uiso 1 1 calc R . .
C20 C 0.05357(8) 1.2996(3) 0.32705(12) 0.0548(8) Uani 1 1 d . . .
H20 H 0.0314 1.3082 0.3209 0.066 Uiso 1 1 calc R . .
C21 C 0.07260(8) 1.4128(3) 0.33014(12) 0.0576(8) Uani 1 1 d . . .
H21 H 0.0634 1.4983 0.3268 0.069 Uiso 1 1 calc R . .
C22 C 0.10529(8) 1.3989(3) 0.33811(12) 0.0538(8) Uani 1 1 d . . .
H22 H 0.1184 1.4752 0.3392 0.065 Uiso 1 1 calc R . .
C23 C 0.11885(7) 1.2727(3) 0.34450(11) 0.0480(7) Uani 1 1 d . . .
H23 H 0.1411 1.2653 0.3503 0.058 Uiso 1 1 calc R . .
C24 C 0.21563(7) 0.8489(3) 0.34835(11) 0.0453(7) Uani 1 1 d . . .
C25 C 0.22487(8) 0.7838(3) 0.30439(12) 0.0585(8) Uani 1 1 d . . .
H25 H 0.2298 0.8336 0.2753 0.070 Uiso 1 1 calc R . .
C26 C 0.22683(8) 0.6446(4) 0.30360(13) 0.0653(9) Uani 1 1 d . . .
H26 H 0.2337 0.6014 0.2742 0.078 Uiso 1 1 calc R . .
C27 C 0.21869(8) 0.5682(3) 0.34579(13) 0.0580(8) Uani 1 1 d . . .
C28 C 0.20973(8) 0.6351(3) 0.38952(12) 0.0597(9) Uani 1 1 d . . .
H28 H 0.2045 0.5853 0.4185 0.072 Uiso 1 1 calc R . .
C29 C 0.20829(8) 0.7739(3) 0.39127(12) 0.0555(8) Uani 1 1 d . . .
H29 H 0.2024 0.8171 0.4213 0.067 Uiso 1 1 calc R . .
C30 C 0.21976(10) 0.4156(4) 0.34384(15) 0.0803(11) Uani 1 1 d . . .
H30A H 0.2313 0.3819 0.3746 0.120 Uiso 1 1 calc R . .
H30B H 0.2305 0.3874 0.3137 0.120 Uiso 1 1 calc R . .
H30C H 0.1982 0.3805 0.3420 0.120 Uiso 1 1 calc R . .
C31 C 0.13859(7) 0.5483(3) 0.63789(10) 0.0409(7) Uani 1 1 d . . .
C32 C 0.10528(7) 0.5488(3) 0.60849(10) 0.0465(7) Uani 1 1 d . . .
H32A H 0.1010 0.6354 0.5918 0.056 Uiso 1 1 calc R . .
H32B H 0.1038 0.4783 0.5823 0.056 Uiso 1 1 calc R . .
C33 C 0.09714(7) 0.5500(3) 0.70228(11) 0.0543(8) Uani 1 1 d . . .
H33A H 0.0997 0.4671 0.7222 0.065 Uiso 1 1 calc R . .
H33B H 0.0843 0.6130 0.7211 0.065 Uiso 1 1 calc R . .
C34 C 0.12907(7) 0.6097(3) 0.69177(11) 0.0487(7) Uani 1 1 d . . .
C35 C 0.15870(8) 0.6114(3) 0.72862(11) 0.0546(8) Uani 1 1 d . . .
H35 H 0.1630 0.5561 0.7574 0.066 Uiso 1 1 calc R . .
C36 C 0.17736(8) 0.7079(3) 0.71142(12) 0.0606(9) Uani 1 1 d . . .
H36 H 0.1976 0.7343 0.7255 0.073 Uiso 1 1 calc R . .
C37 C 0.15904(8) 0.7663(3) 0.66421(12) 0.0567(8) Uani 1 1 d . . .
H37 H 0.1652 0.8582 0.6547 0.068 Uiso 1 1 calc R . .
C38 C 0.16046(7) 0.6613(3) 0.62120(11) 0.0465(7) Uani 1 1 d . . .
C39 C 0.17692(7) 0.6685(3) 0.57944(11) 0.0439(7) Uani 1 1 d . . .
C40 C 0.18955(9) 0.8709(3) 0.53652(13) 0.0599(9) Uani 1 1 d . . .
C41 C 0.21354(10) 0.9811(4) 0.53430(15) 0.0839(12) Uani 1 1 d . . .
H41A H 0.2216 0.9844 0.5002 0.126 Uiso 1 1 calc R . .
H41B H 0.2311 0.9646 0.5595 0.126 Uiso 1 1 calc R . .
H41C H 0.2035 1.0658 0.5418 0.126 Uiso 1 1 calc R . .
C42 C 0.17920(7) 0.5620(3) 0.53922(10) 0.0435(7) Uani 1 1 d . . .
C43 C 0.20737(8) 0.4901(3) 0.53671(12) 0.0578(8) Uani 1 1 d . . .
H43 H 0.2255 0.5152 0.5574 0.069 Uiso 1 1 calc R . .
C44 C 0.20879(10) 0.3808(4) 0.50354(15) 0.0737(10) Uani 1 1 d . . .
H44 H 0.2278 0.3318 0.5023 0.088 Uiso 1 1 calc R . .
C45 C 0.18255(12) 0.3448(4) 0.47276(16) 0.0800(12) Uani 1 1 d . . .
H45 H 0.1836 0.2702 0.4509 0.096 Uiso 1 1 calc R . .
C46 C 0.15447(10) 0.4179(4) 0.47369(14) 0.0770(11) Uani 1 1 d . . .
H46 H 0.1366 0.3940 0.4520 0.092 Uiso 1 1 calc R . .
C47 C 0.15282(8) 0.5270(4) 0.50690(11) 0.0561(8) Uani 1 1 d . . .
H47 H 0.1339 0.5769 0.5075 0.067 Uiso 1 1 calc R . .
C48 C 0.15364(7) 0.4086(3) 0.64388(10) 0.0435(7) Uani 1 1 d . . .
C49 C 0.18663(7) 0.3936(3) 0.65390(11) 0.0504(7) Uani 1 1 d . . .
H49 H 0.1997 0.4701 0.6556 0.061 Uiso 1 1 calc R . .
C50 C 0.20049(8) 0.2684(3) 0.66142(12) 0.0592(8) Uani 1 1 d . . .
H50 H 0.2227 0.2612 0.6684 0.071 Uiso 1 1 calc R . .
C51 C 0.18178(9) 0.1541(3) 0.65876(13) 0.0662(9) Uani 1 1 d . . .
H51 H 0.1912 0.0693 0.6630 0.079 Uiso 1 1 calc R . .
C52 C 0.14905(9) 0.1659(3) 0.64978(14) 0.0686(10) Uani 1 1 d . . .
H52 H 0.1362 0.0890 0.6490 0.082 Uiso 1 1 calc R . .
C53 C 0.13510(8) 0.2916(3) 0.64194(12) 0.0552(8) Uani 1 1 d . . .
H53 H 0.1129 0.2981 0.6352 0.066 Uiso 1 1 calc R . .
C54 C 0.04133(7) 0.7391(3) 0.63914(11) 0.0478(7) Uani 1 1 d . . .
C55 C 0.03160(7) 0.8043(3) 0.68295(12) 0.0540(8) Uani 1 1 d . . .
H55 H 0.0269 0.7547 0.7122 0.065 Uiso 1 1 calc R . .
C56 C 0.02890(8) 0.9427(4) 0.68318(13) 0.0592(9) Uani 1 1 d . . .
H56 H 0.0221 0.9850 0.7128 0.071 Uiso 1 1 calc R . .
C57 C 0.03598(8) 1.0217(3) 0.64103(13) 0.0584(8) Uani 1 1 d . . .
C58 C 0.04608(8) 0.9543(4) 0.59814(13) 0.0623(9) Uani 1 1 d . . .
H58 H 0.0515 1.0047 0.5695 0.075 Uiso 1 1 calc R . .
C59 C 0.04856(8) 0.8150(3) 0.59587(12) 0.0557(8) Uani 1 1 d . . .
H59 H 0.0549 0.7727 0.5660 0.067 Uiso 1 1 calc R . .
C60 C 0.03266(10) 1.1714(4) 0.64226(16) 0.0836(12) Uani 1 1 d . . .
H60A H 0.0525 1.2108 0.6563 0.125 Uiso 1 1 calc R . .
H60B H 0.0155 1.1956 0.6637 0.125 Uiso 1 1 calc R . .
H60C H 0.0279 1.2045 0.6076 0.125 Uiso 1 1 calc R . .
H11D H -0.0030(17) 0.370(6) 0.7227(16) 0.19(3) 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 O5 1.419(2) . ?
S1 O4 1.429(2) . ?
S1 N1 1.615(2) . ?
S1 C24 1.752(3) . ?
S2 O10 1.419(2) . ?
S2 O9 1.426(2) . ?
S2 N2 1.617(2) . ?
S2 C54 1.751(3) . ?
N1 C3 1.492(3) . ?
N1 C2 1.493(3) . ?
N2 C33 1.481(4) . ?
N2 C32 1.495(4) . ?
O1 C7 1.433(4) . ?
O1 C4 1.442(3) . ?
O2 C10 1.367(4) . ?
O2 C9 1.419(3) . ?
O3 C10 1.183(4) . ?
O6 C37 1.439(4) . ?
O6 C34 1.442(4) . ?
O7 C40 1.356(4) . ?
O7 C39 1.422(3) . ?
O8 C40 1.175(4) . ?
O11 H11D 0.84(2) . ?
C1 C8 1.516(4) . ?
C1 C18 1.530(4) . ?
C1 C2 1.530(3) . ?
C1 C4 1.602(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.486(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.502(4) . ?
C5 C6 1.313(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.514(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.534(4) . ?
C7 H7 0.9800 . ?
C8 C9 1.317(4) . ?
C9 C12 1.467(4) . ?
C10 C11 1.481(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.375(4) . ?
C12 C13 1.380(4) . ?
C13 C14 1.375(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.353(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.385(4) . ?
C18 C19 1.390(4) . ?
C19 C20 1.383(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.371(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.378(4) . ?
C24 C29 1.382(4) . ?
C25 C26 1.380(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.383(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(4) . ?
C27 C30 1.511(5) . ?
C28 C29 1.375(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C38 1.519(4) . ?
C31 C48 1.521(4) . ?
C31 C32 1.535(4) . ?
C31 C34 1.587(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.492(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.506(4) . ?
C35 C36 1.324(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.509(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.523(4) . ?
C37 H37 0.9800 . ?
C38 C39 1.312(4) . ?
C39 C42 1.484(4) . ?
C40 C41 1.480(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.374(4) . ?
C42 C47 1.378(4) . ?
C43 C44 1.382(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.355(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.374(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.382(5) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.386(4) . ?
C48 C53 1.389(4) . ?
C49 C50 1.374(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.371(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.370(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.381(4) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C55 1.382(4) . ?
C54 C59 1.392(4) . ?
C55 C56 1.374(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.384(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.378(5) . ?
C57 C60 1.488(5) . ?
C58 C59 1.384(4) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 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
O5 S1 O4 120.65(14) . . ?
O5 S1 N1 106.59(12) . . ?
O4 S1 N1 105.95(12) . . ?
O5 S1 C24 107.72(14) . . ?
O4 S1 C24 108.72(13) . . ?
N1 S1 C24 106.37(13) . . ?
O10 S2 O9 120.33(14) . . ?
O10 S2 N2 106.52(14) . . ?
O9 S2 N2 105.98(13) . . ?
O10 S2 C54 106.64(15) . . ?
O9 S2 C54 108.63(14) . . ?
N2 S2 C54 108.27(13) . . ?
C3 N1 C2 110.9(2) . . ?
C3 N1 S1 118.25(18) . . ?
C2 N1 S1 119.59(17) . . ?
C33 N2 C32 111.5(2) . . ?
C33 N2 S2 118.97(19) . . ?
C32 N2 S2 117.94(18) . . ?
C7 O1 C4 95.4(2) . . ?
C10 O2 C9 116.6(2) . . ?
C37 O6 C34 95.7(2) . . ?
C40 O7 C39 116.5(2) . . ?
S2 O10 H11D 158.8(17) . . ?
C8 C1 C18 116.6(2) . . ?
C8 C1 C2 114.1(2) . . ?
C18 C1 C2 113.1(2) . . ?
C8 C1 C4 98.4(2) . . ?
C18 C1 C4 113.6(2) . . ?
C2 C1 C4 98.7(2) . . ?
N1 C2 C1 104.3(2) . . ?
N1 C2 H2A 110.9 . . ?
C1 C2 H2A 110.9 . . ?
N1 C2 H2B 110.9 . . ?
C1 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
C4 C3 N1 103.7(2) . . ?
C4 C3 H3A 111.0 . . ?
N1 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
N1 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
O1 C4 C3 111.1(2) . . ?
O1 C4 C5 102.1(2) . . ?
C3 C4 C5 125.8(3) . . ?
O1 C4 C1 99.4(2) . . ?
C3 C4 C1 106.2(2) . . ?
C5 C4 C1 109.2(2) . . ?
C6 C5 C4 105.6(3) . . ?
C6 C5 H5 127.2 . . ?
C4 C5 H5 127.2 . . ?
C5 C6 C7 105.7(3) . . ?
C5 C6 H6 127.1 . . ?
C7 C6 H6 127.1 . . ?
O1 C7 C6 101.8(3) . . ?
O1 C7 C8 100.9(2) . . ?
C6 C7 C8 105.9(3) . . ?
O1 C7 H7 115.5 . . ?
C6 C7 H7 115.5 . . ?
C8 C7 H7 115.5 . . ?
C9 C8 C1 129.8(3) . . ?
C9 C8 C7 126.1(3) . . ?
C1 C8 C7 104.0(2) . . ?
C8 C9 O2 116.0(3) . . ?
C8 C9 C12 127.3(3) . . ?
O2 C9 C12 116.1(2) . . ?
O3 C10 O2 122.1(3) . . ?
O3 C10 C11 126.6(3) . . ?
O2 C10 C11 111.3(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 118.4(3) . . ?
C17 C12 C9 121.1(3) . . ?
C13 C12 C9 120.4(3) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 120.9(4) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C23 C18 C19 117.0(3) . . ?
C23 C18 C1 121.9(3) . . ?
C19 C18 C1 121.1(2) . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 121.8(3) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
C25 C24 C29 119.6(3) . . ?
C25 C24 S1 120.4(2) . . ?
C29 C24 S1 119.8(2) . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 118.2(3) . . ?
C28 C27 C30 121.1(3) . . ?
C26 C27 C30 120.7(3) . . ?
C29 C28 C27 121.4(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C24 119.9(3) . . ?
C28 C29 H29 120.1 . . ?
C24 C29 H29 120.1 . . ?
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 . . ?
C38 C31 C48 116.6(2) . . ?
C38 C31 C32 113.2(2) . . ?
C48 C31 C32 113.9(2) . . ?
C38 C31 C34 98.8(2) . . ?
C48 C31 C34 112.5(2) . . ?
C32 C31 C34 99.4(2) . . ?
N2 C32 C31 104.4(2) . . ?
N2 C32 H32A 110.9 . . ?
C31 C32 H32A 110.9 . . ?
N2 C32 H32B 110.9 . . ?
C31 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
N2 C33 C34 103.4(2) . . ?
N2 C33 H33A 111.1 . . ?
C34 C33 H33A 111.1 . . ?
N2 C33 H33B 111.1 . . ?
C34 C33 H33B 111.1 . . ?
H33A C33 H33B 109.0 . . ?
O6 C34 C33 111.5(3) . . ?
O6 C34 C35 101.3(2) . . ?
C33 C34 C35 126.2(3) . . ?
O6 C34 C31 100.1(2) . . ?
C33 C34 C31 106.3(2) . . ?
C35 C34 C31 108.5(2) . . ?
C36 C35 C34 105.6(3) . . ?
C36 C35 H35 127.2 . . ?
C34 C35 H35 127.2 . . ?
C35 C36 C37 105.6(3) . . ?
C35 C36 H36 127.2 . . ?
C37 C36 H36 127.2 . . ?
O6 C37 C36 101.4(3) . . ?
O6 C37 C38 100.7(2) . . ?
C36 C37 C38 106.5(3) . . ?
O6 C37 H37 115.4 . . ?
C36 C37 H37 115.4 . . ?
C38 C37 H37 115.4 . . ?
C39 C38 C31 128.6(3) . . ?
C39 C38 C37 127.3(3) . . ?
C31 C38 C37 104.2(2) . . ?
C38 C39 O7 117.3(3) . . ?
C38 C39 C42 126.4(3) . . ?
O7 C39 C42 115.9(2) . . ?
O8 C40 O7 122.5(3) . . ?
O8 C40 C41 125.8(3) . . ?
O7 C40 C41 111.7(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 119.2(3) . . ?
C43 C42 C39 119.4(3) . . ?
C47 C42 C39 121.1(3) . . ?
C42 C43 C44 120.2(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 119.8(4) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C42 C47 C46 120.1(3) . . ?
C42 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C53 117.2(3) . . ?
C49 C48 C31 120.8(3) . . ?
C53 C48 C31 122.0(3) . . ?
C50 C49 C48 121.5(3) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C50 119.4(3) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C51 C52 C53 120.3(3) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C48 121.2(3) . . ?
C52 C53 H53 119.4 . . ?
C48 C53 H53 119.4 . . ?
C55 C54 C59 119.4(3) . . ?
C55 C54 S2 121.3(2) . . ?
C59 C54 S2 119.3(2) . . ?
C56 C55 C54 119.8(3) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C57 122.5(3) . . ?
C55 C56 H56 118.7 . . ?
C57 C56 H56 118.7 . . ?
C58 C57 C56 116.5(3) . . ?
C58 C57 C60 122.1(3) . . ?
C56 C57 C60 121.4(3) . . ?
C57 C58 C59 122.9(3) . . ?
C57 C58 H58 118.6 . . ?
C59 C58 H58 118.6 . . ?
C58 C59 C54 118.9(3) . . ?
C58 C59 H59 120.6 . . ?
C54 C59 H59 120.6 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
O5 S1 N1 C3 48.9(2) . . . . ?
O4 S1 N1 C3 178.6(2) . . . . ?
C24 S1 N1 C3 -65.8(2) . . . . ?
O5 S1 N1 C2 -170.7(2) . . . . ?
O4 S1 N1 C2 -41.0(2) . . . . ?
C24 S1 N1 C2 74.6(2) . . . . ?
O10 S2 N2 C33 -47.7(3) . . . . ?
O9 S2 N2 C33 -177.0(2) . . . . ?
C54 S2 N2 C33 66.6(3) . . . . ?
O10 S2 N2 C32 172.1(2) . . . . ?
O9 S2 N2 C32 42.8(2) . . . . ?
C54 S2 N2 C32 -73.6(2) . . . . ?
O9 S2 O10 H11D 22(4) . . . . ?
N2 S2 O10 H11D -98(4) . . . . ?
C54 S2 O10 H11D 146(4) . . . . ?
C3 N1 C2 C1 -22.9(3) . . . . ?
S1 N1 C2 C1 -165.95(18) . . . . ?
C8 C1 C2 N1 139.4(2) . . . . ?
C18 C1 C2 N1 -84.2(3) . . . . ?
C4 C1 C2 N1 36.1(2) . . . . ?
C2 N1 C3 C4 -2.7(3) . . . . ?
S1 N1 C3 C4 140.9(2) . . . . ?
C7 O1 C4 C3 173.4(2) . . . . ?
C7 O1 C4 C5 -50.3(2) . . . . ?
C7 O1 C4 C1 61.8(2) . . . . ?
N1 C3 C4 O1 -80.8(3) . . . . ?
N1 C3 C4 C5 155.5(3) . . . . ?
N1 C3 C4 C1 26.3(3) . . . . ?
C8 C1 C4 O1 -40.1(2) . . . . ?
C18 C1 C4 O1 -164.1(2) . . . . ?
C2 C1 C4 O1 76.0(2) . . . . ?
C8 C1 C4 C3 -155.5(2) . . . . ?
C18 C1 C4 C3 80.6(3) . . . . ?
C2 C1 C4 C3 -39.3(3) . . . . ?
C8 C1 C4 C5 66.3(3) . . . . ?
C18 C1 C4 C5 -57.7(3) . . . . ?
C2 C1 C4 C5 -177.6(2) . . . . ?
O1 C4 C5 C6 32.5(3) . . . . ?
C3 C4 C5 C6 159.9(3) . . . . ?
C1 C4 C5 C6 -72.1(3) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C4 O1 C7 C6 49.8(2) . . . . ?
C4 O1 C7 C8 -59.1(2) . . . . ?
C5 C6 C7 O1 -32.3(3) . . . . ?
C5 C6 C7 C8 72.8(3) . . . . ?
C18 C1 C8 C9 -50.6(4) . . . . ?
C2 C1 C8 C9 84.2(4) . . . . ?
C4 C1 C8 C9 -172.4(3) . . . . ?
C18 C1 C8 C7 126.0(2) . . . . ?
C2 C1 C8 C7 -99.2(3) . . . . ?
C4 C1 C8 C7 4.3(3) . . . . ?
O1 C7 C8 C9 -150.2(3) . . . . ?
C6 C7 C8 C9 104.1(4) . . . . ?
O1 C7 C8 C1 32.9(3) . . . . ?
C6 C7 C8 C1 -72.8(3) . . . . ?
C1 C8 C9 O2 170.6(3) . . . . ?
C7 C8 C9 O2 -5.4(4) . . . . ?
C1 C8 C9 C12 -0.2(5) . . . . ?
C7 C8 C9 C12 -176.2(3) . . . . ?
C10 O2 C9 C8 111.0(3) . . . . ?
C10 O2 C9 C12 -77.1(3) . . . . ?
C9 O2 C10 O3 -1.3(5) . . . . ?
C9 O2 C10 C11 179.8(3) . . . . ?
C8 C9 C12 C17 -58.6(4) . . . . ?
O2 C9 C12 C17 130.6(3) . . . . ?
C8 C9 C12 C13 116.9(4) . . . . ?
O2 C9 C12 C13 -53.9(4) . . . . ?
C17 C12 C13 C14 3.5(5) . . . . ?
C9 C12 C13 C14 -172.1(3) . . . . ?
C12 C13 C14 C15 -2.2(6) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C15 C16 C17 1.3(6) . . . . ?
C13 C12 C17 C16 -2.3(5) . . . . ?
C9 C12 C17 C16 173.2(3) . . . . ?
C15 C16 C17 C12 0.0(6) . . . . ?
C8 C1 C18 C23 155.6(3) . . . . ?
C2 C1 C18 C23 20.3(4) . . . . ?
C4 C1 C18 C23 -91.1(3) . . . . ?
C8 C1 C18 C19 -24.5(4) . . . . ?
C2 C1 C18 C19 -159.8(2) . . . . ?
C4 C1 C18 C19 88.8(3) . . . . ?
C23 C18 C19 C20 -1.6(4) . . . . ?
C1 C18 C19 C20 178.5(3) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C19 C20 C21 C22 1.3(5) . . . . ?
C20 C21 C22 C23 -1.9(5) . . . . ?
C21 C22 C23 C18 0.8(5) . . . . ?
C19 C18 C23 C22 1.0(4) . . . . ?
C1 C18 C23 C22 -179.1(3) . . . . ?
O5 S1 C24 C25 -17.3(3) . . . . ?
O4 S1 C24 C25 -149.7(2) . . . . ?
N1 S1 C24 C25 96.6(3) . . . . ?
O5 S1 C24 C29 168.9(2) . . . . ?
O4 S1 C24 C29 36.6(3) . . . . ?
N1 S1 C24 C29 -77.1(3) . . . . ?
C29 C24 C25 C26 -0.2(5) . . . . ?
S1 C24 C25 C26 -173.9(3) . . . . ?
C24 C25 C26 C27 2.0(5) . . . . ?
C25 C26 C27 C28 -2.4(5) . . . . ?
C25 C26 C27 C30 177.8(3) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C30 C27 C28 C29 -179.1(3) . . . . ?
C27 C28 C29 C24 0.6(5) . . . . ?
C25 C24 C29 C28 -1.1(5) . . . . ?
S1 C24 C29 C28 172.7(2) . . . . ?
C33 N2 C32 C31 18.0(3) . . . . ?
S2 N2 C32 C31 161.02(18) . . . . ?
C38 C31 C32 N2 -136.9(2) . . . . ?
C48 C31 C32 N2 86.8(3) . . . . ?
C34 C31 C32 N2 -33.0(3) . . . . ?
C32 N2 C33 C34 6.8(3) . . . . ?
S2 N2 C33 C34 -135.8(2) . . . . ?
C37 O6 C34 C33 -172.5(2) . . . . ?
C37 O6 C34 C35 50.9(2) . . . . ?
C37 O6 C34 C31 -60.4(2) . . . . ?
N2 C33 C34 O6 79.8(3) . . . . ?
N2 C33 C34 C35 -156.9(3) . . . . ?
N2 C33 C34 C31 -28.4(3) . . . . ?
C38 C31 C34 O6 38.1(2) . . . . ?
C48 C31 C34 O6 161.7(2) . . . . ?
C32 C31 C34 O6 -77.4(2) . . . . ?
C38 C31 C34 C33 154.2(2) . . . . ?
C48 C31 C34 C33 -82.2(3) . . . . ?
C32 C31 C34 C33 38.7(3) . . . . ?
C38 C31 C34 C35 -67.6(3) . . . . ?
C48 C31 C34 C35 56.1(3) . . . . ?
C32 C31 C34 C35 176.9(2) . . . . ?
O6 C34 C35 C36 -33.0(3) . . . . ?
C33 C34 C35 C36 -160.6(3) . . . . ?
C31 C34 C35 C36 71.8(3) . . . . ?
C34 C35 C36 C37 0.4(3) . . . . ?
C34 O6 C37 C36 -50.6(2) . . . . ?
C34 O6 C37 C38 58.9(2) . . . . ?
C35 C36 C37 O6 32.3(3) . . . . ?
C35 C36 C37 C38 -72.7(3) . . . . ?
C48 C31 C38 C39 57.2(4) . . . . ?
C32 C31 C38 C39 -77.9(4) . . . . ?
C34 C31 C38 C39 177.8(3) . . . . ?
C48 C31 C38 C37 -122.9(3) . . . . ?
C32 C31 C38 C37 102.0(3) . . . . ?
C34 C31 C38 C37 -2.3(3) . . . . ?
O6 C37 C38 C39 145.7(3) . . . . ?
C36 C37 C38 C39 -108.9(4) . . . . ?
O6 C37 C38 C31 -34.2(3) . . . . ?
C36 C37 C38 C31 71.2(3) . . . . ?
C31 C38 C39 O7 -175.1(3) . . . . ?
C37 C38 C39 O7 5.0(4) . . . . ?
C31 C38 C39 C42 -3.3(5) . . . . ?
C37 C38 C39 C42 176.9(3) . . . . ?
C40 O7 C39 C38 -113.1(3) . . . . ?
C40 O7 C39 C42 74.2(3) . . . . ?
C39 O7 C40 O8 0.5(5) . . . . ?
C39 O7 C40 C41 -177.7(3) . . . . ?
C38 C39 C42 C43 -107.2(4) . . . . ?
O7 C39 C42 C43 64.7(4) . . . . ?
C38 C39 C42 C47 67.8(4) . . . . ?
O7 C39 C42 C47 -120.2(3) . . . . ?
C47 C42 C43 C44 -2.4(5) . . . . ?
C39 C42 C43 C44 172.7(3) . . . . ?
C42 C43 C44 C45 0.9(5) . . . . ?
C43 C44 C45 C46 1.0(6) . . . . ?
C44 C45 C46 C47 -1.3(6) . . . . ?
C43 C42 C47 C46 2.2(5) . . . . ?
C39 C42 C47 C46 -172.9(3) . . . . ?
C45 C46 C47 C42 -0.3(5) . . . . ?
C38 C31 C48 C49 24.5(4) . . . . ?
C32 C31 C48 C49 159.3(2) . . . . ?
C34 C31 C48 C49 -88.6(3) . . . . ?
C38 C31 C48 C53 -158.4(3) . . . . ?
C32 C31 C48 C53 -23.7(4) . . . . ?
C34 C31 C48 C53 88.5(3) . . . . ?
C53 C48 C49 C50 0.2(4) . . . . ?
C31 C48 C49 C50 177.4(3) . . . . ?
C48 C49 C50 C51 0.5(5) . . . . ?
C49 C50 C51 C52 -1.6(5) . . . . ?
C50 C51 C52 C53 1.9(5) . . . . ?
C51 C52 C53 C48 -1.2(5) . . . . ?
C49 C48 C53 C52 0.1(4) . . . . ?
C31 C48 C53 C52 -177.1(3) . . . . ?
O10 S2 C54 C55 16.3(3) . . . . ?
O9 S2 C54 C55 147.4(2) . . . . ?
N2 S2 C54 C55 -98.0(3) . . . . ?
O10 S2 C54 C59 -163.7(2) . . . . ?
O9 S2 C54 C59 -32.6(3) . . . . ?
N2 S2 C54 C59 82.0(3) . . . . ?
C59 C54 C55 C56 0.6(4) . . . . ?
S2 C54 C55 C56 -179.4(2) . . . . ?
C54 C55 C56 C57 -0.8(5) . . . . ?
C55 C56 C57 C58 -0.1(5) . . . . ?
C55 C56 C57 C60 179.6(3) . . . . ?
C56 C57 C58 C59 1.3(5) . . . . ?
C60 C57 C58 C59 -178.4(3) . . . . ?
C57 C58 C59 C54 -1.6(5) . . . . ?
C55 C54 C59 C58 0.6(4) . . . . ?
S2 C54 C59 C58 -179.4(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
O11 H11D O10 0.84(2) 2.24(5) 2.896(4) 135(6) .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_cd213678
_database_code_depnum_ccdc_archive 'CCDC 973301'
_audit_update_record             
;
2013-11-22 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H23 N O5 S'
_chemical_formula_weight         437.49

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                   11.0389(9)
_cell_length_b                   13.5784(11)
_cell_length_c                   24.5769(19)
_cell_angle_alpha                87.240(2)
_cell_angle_beta                 84.094(2)
_cell_angle_gamma                69.682(2)
_cell_volume                     3436.0(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2842
_cell_measurement_theta_min      4.589
_cell_measurement_theta_max      43.151

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.33876
_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            21029
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13498
_reflns_number_gt                6988
_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)+(0.0856P)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_number_reflns         13498
_refine_ls_number_parameters     844
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1826
_refine_ls_wR_factor_gt          0.1475
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.015
_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 0.48096(7) 0.60934(7) 0.26320(3) 0.0580(2) Uani 1 1 d . . .
S1B S 0.41762(9) 0.33459(7) 0.07618(3) 0.0693(3) Uani 1 1 d . . .
S1C S 0.75823(8) 0.38216(7) 0.44765(4) 0.0633(3) Uani 1 1 d . . .
N1 N 0.6306(2) 0.5459(2) 0.23770(10) 0.0589(7) Uani 1 1 d . . .
N1B N 0.4701(3) 0.2102(2) 0.09632(10) 0.0665(8) Uani 1 1 d . . .
N1C N 0.7159(2) 0.28311(18) 0.47302(10) 0.0560(7) Uani 1 1 d . . .
O1 O 0.7912(2) 0.3556(2) 0.13439(11) 0.0878(8) Uani 1 1 d . . .
O2 O 0.9123(2) 0.32914(19) 0.23732(10) 0.0779(7) Uani 1 1 d . . .
O3 O 1.1096(3) 0.2480(3) 0.26410(17) 0.1468(15) Uani 1 1 d . . .
O4 O 0.4893(2) 0.67801(18) 0.30343(9) 0.0747(7) Uani 1 1 d . . .
O5 O 0.4068(2) 0.65162(18) 0.21819(9) 0.0718(7) Uani 1 1 d . . .
O1B O 0.6739(4) 0.0518(2) 0.19411(13) 0.1214(12) Uani 1 1 d . . .
O2B O 0.6615(2) -0.04743(19) 0.08886(11) 0.0889(8) Uani 1 1 d . . .
O3B O 0.7088(3) -0.2108(3) 0.06163(14) 0.1155(11) Uani 1 1 d . . .
O4B O 0.2948(2) 0.35335(19) 0.05689(10) 0.0856(8) Uani 1 1 d . . .
O5B O 0.4285(3) 0.39387(18) 0.12059(9) 0.0931(9) Uani 1 1 d . . .
O1C O 0.4832(2) 0.23301(19) 0.48505(9) 0.0726(7) Uani 1 1 d . . .
O2C O 0.8880(3) -0.0610(3) 0.60483(14) 0.1298(13) Uani 1 1 d . . .
O3C O 0.7738(2) 0.09720(19) 0.57329(9) 0.0738(7) Uani 1 1 d . . .
O4C O 0.8246(3) 0.35148(19) 0.39496(9) 0.0810(7) Uani 1 1 d . . .
O5C O 0.6444(2) 0.47379(17) 0.45252(10) 0.0788(7) Uani 1 1 d . . .
C1 C 0.6410(3) 0.4622(3) 0.19998(14) 0.0685(9) Uani 1 1 d . . .
H1A H 0.5576 0.4779 0.1855 0.082 Uiso 1 1 calc R . .
H1B H 0.6580 0.3970 0.2207 0.082 Uiso 1 1 calc R . .
C2 C 0.7434(3) 0.4450(3) 0.15254(14) 0.0681(10) Uani 1 1 d . . .
C3 C 0.7730(4) 0.5339(3) 0.12743(13) 0.0742(11) Uani 1 1 d . . .
H3 H 0.7035 0.5935 0.1197 0.089 Uiso 1 1 calc R . .
C4 C 0.8926(4) 0.5369(3) 0.11455(14) 0.0769(11) Uani 1 1 d . . .
H4 H 0.8984 0.5943 0.0936 0.092 Uiso 1 1 calc R . .
C5 C 1.0146(3) 0.4605(3) 0.12963(16) 0.0752(10) Uani 1 1 d . . .
H5 H 1.0832 0.4441 0.1023 0.090 Uiso 1 1 calc R . .
C6 C 1.0402(3) 0.4119(3) 0.17668(16) 0.0697(10) Uani 1 1 d . . .
H6 H 1.1250 0.3687 0.1808 0.084 Uiso 1 1 calc R . .
C7 C 0.9413(3) 0.4222(3) 0.22351(14) 0.0639(9) Uani 1 1 d . . .
C8 C 0.8595(3) 0.5119(3) 0.24583(13) 0.0616(9) Uani 1 1 d . . .
C9 C 0.7331(3) 0.5164(3) 0.27701(13) 0.0676(10) Uani 1 1 d . . .
H9A H 0.7411 0.4485 0.2938 0.081 Uiso 1 1 calc R . .
H9B H 0.7100 0.5680 0.3057 0.081 Uiso 1 1 calc R . .
C10 C 0.8891(3) 0.6102(3) 0.23734(13) 0.0617(9) Uani 1 1 d . . .
C11 C 0.8004(4) 0.7044(3) 0.22210(15) 0.0753(10) Uani 1 1 d . . .
H11 H 0.7174 0.7074 0.2159 0.090 Uiso 1 1 calc R . .
C12 C 0.8317(4) 0.7936(3) 0.21584(16) 0.0867(12) Uani 1 1 d . . .
H12 H 0.7711 0.8556 0.2041 0.104 Uiso 1 1 calc R . .
C13 C 0.9511(4) 0.7926(3) 0.22673(17) 0.0886(12) Uani 1 1 d . . .
H13 H 0.9716 0.8535 0.2225 0.106 Uiso 1 1 calc R . .
C14 C 1.0409(4) 0.7005(4) 0.24406(17) 0.0855(12) Uani 1 1 d . . .
H14 H 1.1215 0.6993 0.2527 0.103 Uiso 1 1 calc R . .
C15 C 1.0102(3) 0.6113(3) 0.24842(14) 0.0677(10) Uani 1 1 d . . .
H15 H 1.0721 0.5490 0.2591 0.081 Uiso 1 1 calc R . .
C16 C 1.0025(5) 0.2486(4) 0.2586(2) 0.1062(16) Uani 1 1 d . . .
C17 C 0.9565(6) 0.1602(4) 0.2713(3) 0.160(3) Uani 1 1 d . . .
H17A H 1.0224 0.0963 0.2586 0.240 Uiso 1 1 calc R . .
H17B H 0.8794 0.1712 0.2534 0.240 Uiso 1 1 calc R . .
H17C H 0.9375 0.1553 0.3101 0.240 Uiso 1 1 calc R . .
C18 C 0.4263(3) 0.5119(2) 0.29458(12) 0.0544(8) Uani 1 1 d . . .
C19 C 0.3540(3) 0.4687(3) 0.26676(13) 0.0634(9) Uani 1 1 d . . .
H19 H 0.3293 0.4949 0.2324 0.076 Uiso 1 1 calc R . .
C20 C 0.3184(3) 0.3869(3) 0.29002(14) 0.0684(10) Uani 1 1 d . . .
H20 H 0.2686 0.3593 0.2714 0.082 Uiso 1 1 calc R . .
C21 C 0.3563(3) 0.3456(3) 0.34077(14) 0.0701(10) Uani 1 1 d . . .
C22 C 0.4299(3) 0.3890(3) 0.36762(14) 0.0736(11) Uani 1 1 d . . .
H22 H 0.4564 0.3617 0.4016 0.088 Uiso 1 1 calc R . .
C23 C 0.4647(3) 0.4713(3) 0.34537(13) 0.0658(9) Uani 1 1 d . . .
H23 H 0.5136 0.4995 0.3642 0.079 Uiso 1 1 calc R . .
C24 C 0.3173(4) 0.2561(3) 0.36555(18) 0.1026(14) Uani 1 1 d . . .
H24A H 0.3777 0.1908 0.3515 0.154 Uiso 1 1 calc R . .
H24B H 0.2319 0.2643 0.3563 0.154 Uiso 1 1 calc R . .
H24C H 0.3174 0.2563 0.4046 0.154 Uiso 1 1 calc R . .
C1B C 0.5820(4) 0.1785(3) 0.12861(16) 0.0853(12) Uani 1 1 d . . .
H1B1 H 0.5927 0.2413 0.1414 0.102 Uiso 1 1 calc R . .
H1B2 H 0.6591 0.1420 0.1050 0.102 Uiso 1 1 calc R . .
C2B C 0.5729(5) 0.1091(3) 0.17707(17) 0.0910(13) Uani 1 1 d . . .
C3B C 0.4460(6) 0.1179(4) 0.20352(18) 0.1097(17) Uani 1 1 d . . .
H3B H 0.3897 0.1853 0.2122 0.132 Uiso 1 1 calc R . .
C4B C 0.4019(5) 0.0393(4) 0.21666(18) 0.121(2) Uani 1 1 d . . .
H4B H 0.3241 0.0565 0.2388 0.146 Uiso 1 1 calc R . .
C5B C 0.4614(4) -0.0714(4) 0.2004(2) 0.1064(16) Uani 1 1 d . . .
H5B H 0.4597 -0.1214 0.2274 0.128 Uiso 1 1 calc R . .
C6B C 0.5173(4) -0.1078(3) 0.1514(2) 0.0917(13) Uani 1 1 d . . .
H6B H 0.5485 -0.1800 0.1460 0.110 Uiso 1 1 calc R . .
C7B C 0.5312(3) -0.0384(3) 0.10584(16) 0.0739(10) Uani 1 1 d . . .
C8B C 0.4382(3) 0.0433(3) 0.08619(15) 0.0729(10) Uani 1 1 d . . .
C9B C 0.4705(3) 0.1319(3) 0.05663(14) 0.0701(10) Uani 1 1 d . . .
H9B1 H 0.5553 0.1048 0.0365 0.084 Uiso 1 1 calc R . .
H9B2 H 0.4072 0.1649 0.0307 0.084 Uiso 1 1 calc R . .
C10B C 0.3001(3) 0.0508(3) 0.09556(16) 0.0760(11) Uani 1 1 d . . .
C11B C 0.2006(3) 0.1463(3) 0.10517(17) 0.0876(12) Uani 1 1 d . . .
H11B H 0.2200 0.2074 0.1068 0.105 Uiso 1 1 calc R . .
C12B C 0.0742(4) 0.1507(4) 0.1122(2) 0.1165(17) Uani 1 1 d . . .
H12B H 0.0081 0.2149 0.1186 0.140 Uiso 1 1 calc R . .
C13B C 0.0445(5) 0.0626(5) 0.1099(3) 0.149(2) Uani 1 1 d . . .
H13B H -0.0413 0.0661 0.1168 0.179 Uiso 1 1 calc R . .
C14B C 0.1409(5) -0.0331(4) 0.0975(3) 0.150(2) Uani 1 1 d . . .
H14B H 0.1204 -0.0933 0.0943 0.180 Uiso 1 1 calc R . .
C15B C 0.2678(4) -0.0367(3) 0.0902(2) 0.1083(15) Uani 1 1 d . . .
H15B H 0.3332 -0.1002 0.0813 0.130 Uiso 1 1 calc R . .
C16B C 0.7421(4) -0.1369(4) 0.06788(17) 0.0821(12) Uani 1 1 d . . .
C17B C 0.8729(4) -0.1337(4) 0.0521(2) 0.1294(19) Uani 1 1 d . . .
H17D H 0.9299 -0.2021 0.0407 0.194 Uiso 1 1 calc R . .
H17E H 0.9047 -0.1125 0.0828 0.194 Uiso 1 1 calc R . .
H17F H 0.8694 -0.0843 0.0225 0.194 Uiso 1 1 calc R . .
C18B C 0.5244(3) 0.3456(2) 0.02029(12) 0.0588(9) Uani 1 1 d . . .
C19B C 0.6384(4) 0.3594(3) 0.02850(16) 0.0903(12) Uani 1 1 d . . .
H19B H 0.6575 0.3662 0.0638 0.108 Uiso 1 1 calc R . .
C20B C 0.7250(4) 0.3630(4) -0.01592(19) 0.0957(13) Uani 1 1 d . . .
H20B H 0.8011 0.3742 -0.0101 0.115 Uiso 1 1 calc R . .
C21B C 0.7008(3) 0.3505(3) -0.06760(14) 0.0658(9) Uani 1 1 d . . .
C22B C 0.5872(4) 0.3366(3) -0.07509(14) 0.0713(10) Uani 1 1 d . . .
H22B H 0.5690 0.3288 -0.1104 0.086 Uiso 1 1 calc R . .
C23B C 0.4988(3) 0.3337(3) -0.03208(13) 0.0664(9) Uani 1 1 d . . .
H23B H 0.4221 0.3238 -0.0383 0.080 Uiso 1 1 calc R . .
C24B C 0.7960(4) 0.3548(3) -0.11547(17) 0.0965(14) Uani 1 1 d . . .
H24D H 0.8803 0.3396 -0.1030 0.145 Uiso 1 1 calc R . .
H24E H 0.7683 0.4237 -0.1319 0.145 Uiso 1 1 calc R . .
H24F H 0.7999 0.3038 -0.1420 0.145 Uiso 1 1 calc R . .
C1C C 0.6257(3) 0.3043(3) 0.52285(13) 0.0603(9) Uani 1 1 d . . .
H1C1 H 0.5781 0.3792 0.5249 0.072 Uiso 1 1 calc R . .
H1C2 H 0.6751 0.2838 0.5545 0.072 Uiso 1 1 calc R . .
C2C C 0.5290(3) 0.2460(3) 0.52492(13) 0.0591(9) Uani 1 1 d . . .
C3C C 0.4885(3) 0.2163(3) 0.58084(14) 0.0729(10) Uani 1 1 d . . .
H3C H 0.4538 0.2698 0.6062 0.087 Uiso 1 1 calc R . .
C4C C 0.4974(4) 0.1203(4) 0.59786(15) 0.0845(12) Uani 1 1 d . . .
H4C H 0.4635 0.1150 0.6337 0.101 Uiso 1 1 calc R . .
C5C C 0.5528(4) 0.0221(4) 0.56848(17) 0.0868(12) Uani 1 1 d . . .
H5C H 0.5053 -0.0230 0.5723 0.104 Uiso 1 1 calc R . .
C6C C 0.6638(4) -0.0105(3) 0.53681(15) 0.0804(11) Uani 1 1 d . . .
H6C H 0.6892 -0.0759 0.5206 0.097 Uiso 1 1 calc R . .
C7C C 0.7489(3) 0.0536(3) 0.52633(14) 0.0669(9) Uani 1 1 d . . .
C8C C 0.7804(3) 0.0921(2) 0.47798(13) 0.0591(8) Uani 1 1 d . . .
C9C C 0.8295(3) 0.1824(2) 0.47503(14) 0.0629(9) Uani 1 1 d . . .
H9C1 H 0.8893 0.1770 0.4426 0.075 Uiso 1 1 calc R . .
H9C2 H 0.8752 0.1813 0.5069 0.075 Uiso 1 1 calc R . .
C10C C 0.7617(3) 0.0519(3) 0.42571(14) 0.0634(9) Uani 1 1 d . . .
C11C C 0.6949(4) 0.1207(3) 0.38614(14) 0.0749(10) Uani 1 1 d . . .
H11C H 0.6578 0.1920 0.3936 0.090 Uiso 1 1 calc R . .
C12C C 0.6828(4) 0.0848(4) 0.33628(16) 0.0861(12) Uani 1 1 d . . .
H12C H 0.6372 0.1318 0.3105 0.103 Uiso 1 1 calc R . .
C13C C 0.7370(5) -0.0185(4) 0.32459(18) 0.0956(13) Uani 1 1 d . . .
H13C H 0.7285 -0.0422 0.2908 0.115 Uiso 1 1 calc R . .
C14C C 0.8037(5) -0.0877(4) 0.3618(2) 0.0997(14) Uani 1 1 d . . .
H14C H 0.8417 -0.1585 0.3533 0.120 Uiso 1 1 calc R . .
C15C C 0.8155(4) -0.0529(3) 0.41295(17) 0.0823(11) Uani 1 1 d . . .
H15C H 0.8599 -0.1009 0.4386 0.099 Uiso 1 1 calc R . .
C16C C 0.8384(4) 0.0313(4) 0.61159(17) 0.0922(14) Uani 1 1 d . . .
C17C C 0.8394(5) 0.0940(4) 0.66099(18) 0.130(2) Uani 1 1 d . . .
H17G H 0.8661 0.0471 0.6914 0.195 Uiso 1 1 calc R . .
H17H H 0.7538 0.1432 0.6702 0.195 Uiso 1 1 calc R . .
H17I H 0.8988 0.1313 0.6526 0.195 Uiso 1 1 calc R . .
C18C C 0.8696(3) 0.3919(2) 0.49119(13) 0.0587(8) Uani 1 1 d . . .
C19C C 0.8239(3) 0.4435(3) 0.54032(15) 0.0718(10) Uani 1 1 d . . .
H19C H 0.7356 0.4791 0.5483 0.086 Uiso 1 1 calc R . .
C20C C 0.9101(4) 0.4417(3) 0.57712(15) 0.0756(10) Uani 1 1 d . . .
H20C H 0.8786 0.4757 0.6103 0.091 Uiso 1 1 calc R . .
C21C C 1.0418(4) 0.3912(3) 0.56664(15) 0.0675(9) Uani 1 1 d . . .
C22C C 1.0845(3) 0.3401(3) 0.51729(16) 0.0720(10) Uani 1 1 d . . .
H22C H 1.1728 0.3046 0.5093 0.086 Uiso 1 1 calc R . .
C23C C 1.0012(3) 0.3399(3) 0.47974(14) 0.0681(9) Uani 1 1 d . . .
H23C H 1.0329 0.3051 0.4468 0.082 Uiso 1 1 calc R . .
C24C C 1.1332(4) 0.3926(3) 0.60693(17) 0.0929(13) Uani 1 1 d . . .
H24G H 1.1440 0.3344 0.6320 0.139 Uiso 1 1 calc R . .
H24H H 1.0989 0.4571 0.6268 0.139 Uiso 1 1 calc R . .
H24I H 1.2157 0.3872 0.5880 0.139 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 O5 1.422(2) . ?
S1 O4 1.422(2) . ?
S1 N1 1.648(2) . ?
S1 C18 1.752(3) . ?
S1B O4B 1.417(3) . ?
S1B O5B 1.426(3) . ?
S1B N1B 1.653(3) . ?
S1B C18B 1.752(3) . ?
S1C O4C 1.425(2) . ?
S1C O5C 1.428(2) . ?
S1C N1C 1.647(3) . ?
S1C C18C 1.752(4) . ?
N1 C1 1.467(4) . ?
N1 C9 1.499(4) . ?
N1B C1B 1.463(4) . ?
N1B C9B 1.475(4) . ?
N1C C1C 1.469(4) . ?
N1C C9C 1.503(4) . ?
O1 C2 1.229(4) . ?
O2 C16 1.326(4) . ?
O2 C7 1.424(4) . ?
O3 C16 1.201(5) . ?
O1B C2B 1.219(5) . ?
O2B C16B 1.322(5) . ?
O2B C7B 1.420(4) . ?
O3B C16B 1.203(5) . ?
O1C C2C 1.195(4) . ?
O2C C16C 1.193(5) . ?
O3C C16C 1.345(4) . ?
O3C C7C 1.416(4) . ?
C1 C2 1.505(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.452(5) . ?
C3 C4 1.339(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.457(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.310(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.479(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.341(4) . ?
C8 C10 1.481(5) . ?
C8 C9 1.505(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.376(4) . ?
C10 C15 1.396(5) . ?
C11 C12 1.369(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.466(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.386(4) . ?
C18 C19 1.388(5) . ?
C19 C20 1.381(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.386(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(5) . ?
C21 C24 1.508(5) . ?
C22 C23 1.375(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C1B C2B 1.500(5) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2B C3B 1.450(7) . ?
C3B C4B 1.332(7) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.473(7) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.330(6) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.459(5) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.333(4) . ?
C8B C10B 1.486(5) . ?
C8B C9B 1.504(5) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C15B 1.370(6) . ?
C10B C11B 1.389(5) . ?
C11B C12B 1.370(6) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.350(7) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.387(7) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.378(6) . ?
C14B H14B 0.9300 . ?
C15B H15B 0.9300 . ?
C16B C17B 1.471(6) . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18B C19B 1.370(5) . ?
C18B C23B 1.375(4) . ?
C19B C20B 1.386(5) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.355(5) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.364(5) . ?
C21B C24B 1.507(5) . ?
C22B C23B 1.372(4) . ?
C22B H22B 0.9300 . ?
C23B H23B 0.9300 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C1C C2C 1.530(5) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
C2C C3C 1.482(5) . ?
C3C C4C 1.322(5) . ?
C3C H3C 0.9300 . ?
C4C C5C 1.453(6) . ?
C4C H4C 0.9300 . ?
C5C C6C 1.328(5) . ?
C5C H5C 0.9300 . ?
C6C C7C 1.483(5) . ?
C6C H6C 0.9300 . ?
C7C C8C 1.337(4) . ?
C8C C10C 1.480(5) . ?
C8C C9C 1.500(5) . ?
C9C H9C1 0.9700 . ?
C9C H9C2 0.9700 . ?
C10C C15C 1.376(5) . ?
C10C C11C 1.394(4) . ?
C11C C12C 1.376(5) . ?
C11C H11C 0.9300 . ?
C12C C13C 1.352(6) . ?
C12C H12C 0.9300 . ?
C13C C14C 1.355(6) . ?
C13C H13C 0.9300 . ?
C14C C15C 1.397(6) . ?
C14C H14C 0.9300 . ?
C15C H15C 0.9300 . ?
C16C C17C 1.519(7) . ?
C17C H17G 0.9600 . ?
C17C H17H 0.9600 . ?
C17C H17I 0.9600 . ?
C18C C23C 1.383(4) . ?
C18C C19C 1.383(5) . ?
C19C C20C 1.372(5) . ?
C19C H19C 0.9300 . ?
C20C C21C 1.377(5) . ?
C20C H20C 0.9300 . ?
C21C C22C 1.382(5) . ?
C21C C24C 1.490(5) . ?
C22C C23C 1.369(5) . ?
C22C H22C 0.9300 . ?
C23C H23C 0.9300 . ?
C24C H24G 0.9600 . ?
C24C H24H 0.9600 . ?
C24C H24I 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
O5 S1 O4 119.53(15) . . ?
O5 S1 N1 107.02(13) . . ?
O4 S1 N1 106.63(14) . . ?
O5 S1 C18 107.95(15) . . ?
O4 S1 C18 109.88(15) . . ?
N1 S1 C18 104.83(14) . . ?
O4B S1B O5B 119.90(17) . . ?
O4B S1B N1B 106.27(16) . . ?
O5B S1B N1B 106.18(14) . . ?
O4B S1B C18B 107.84(15) . . ?
O5B S1B C18B 109.44(18) . . ?
N1B S1B C18B 106.41(14) . . ?
O4C S1C O5C 119.40(14) . . ?
O4C S1C N1C 106.93(15) . . ?
O5C S1C N1C 106.89(14) . . ?
O4C S1C C18C 108.62(16) . . ?
O5C S1C C18C 109.55(16) . . ?
N1C S1C C18C 104.40(13) . . ?
C1 N1 C9 114.3(3) . . ?
C1 N1 S1 113.7(2) . . ?
C9 N1 S1 116.5(2) . . ?
C1B N1B C9B 115.0(3) . . ?
C1B N1B S1B 116.0(3) . . ?
C9B N1B S1B 116.7(2) . . ?
C1C N1C C9C 114.4(2) . . ?
C1C N1C S1C 116.2(2) . . ?
C9C N1C S1C 112.7(2) . . ?
C16 O2 C7 118.3(3) . . ?
C16B O2B C7B 119.0(3) . . ?
C16C O3C C7C 118.3(3) . . ?
N1 C1 C2 116.2(3) . . ?
N1 C1 H1A 108.2 . . ?
C2 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
C2 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
O1 C2 C3 123.1(3) . . ?
O1 C2 C1 117.0(4) . . ?
C3 C2 C1 119.7(3) . . ?
C4 C3 C2 125.2(3) . . ?
C4 C3 H3 117.4 . . ?
C2 C3 H3 117.4 . . ?
C3 C4 C5 127.4(4) . . ?
C3 C4 H4 116.3 . . ?
C5 C4 H4 116.3 . . ?
C6 C5 C4 128.3(3) . . ?
C6 C5 H5 115.8 . . ?
C4 C5 H5 115.8 . . ?
C5 C6 C7 123.5(3) . . ?
C5 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C8 C7 O2 117.0(3) . . ?
C8 C7 C6 126.6(3) . . ?
O2 C7 C6 114.8(3) . . ?
C7 C8 C10 120.2(3) . . ?
C7 C8 C9 121.0(3) . . ?
C10 C8 C9 118.7(3) . . ?
N1 C9 C8 108.2(2) . . ?
N1 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
N1 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C11 C10 C15 116.9(4) . . ?
C11 C10 C8 123.5(3) . . ?
C15 C10 C8 119.5(3) . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C10 122.2(3) . . ?
C14 C15 H15 118.9 . . ?
C10 C15 H15 118.9 . . ?
O3 C16 O2 123.3(5) . . ?
O3 C16 C17 125.3(4) . . ?
O2 C16 C17 111.3(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 119.7(3) . . ?
C23 C18 S1 120.0(3) . . ?
C19 C18 S1 120.1(2) . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 118.3(3) . . ?
C20 C21 C24 120.2(4) . . ?
C22 C21 C24 121.6(3) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C18 119.5(4) . . ?
C22 C23 H23 120.3 . . ?
C18 C23 H23 120.3 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1B C1B C2B 114.8(4) . . ?
N1B C1B H1B1 108.6 . . ?
C2B C1B H1B1 108.6 . . ?
N1B C1B H1B2 108.6 . . ?
C2B C1B H1B2 108.6 . . ?
H1B1 C1B H1B2 107.5 . . ?
O1B C2B C3B 123.1(4) . . ?
O1B C2B C1B 117.8(5) . . ?
C3B C2B C1B 119.0(4) . . ?
C4B C3B C2B 126.6(4) . . ?
C4B C3B H3B 116.7 . . ?
C2B C3B H3B 116.7 . . ?
C3B C4B C5B 127.9(5) . . ?
C3B C4B H4B 116.1 . . ?
C5B C4B H4B 116.1 . . ?
C6B C5B C4B 127.2(4) . . ?
C6B C5B H5B 116.4 . . ?
C4B C5B H5B 116.4 . . ?
C5B C6B C7B 122.3(4) . . ?
C5B C6B H6B 118.9 . . ?
C7B C6B H6B 118.9 . . ?
C8B C7B O2B 117.0(3) . . ?
C8B C7B C6B 127.4(3) . . ?
O2B C7B C6B 114.3(3) . . ?
C7B C8B C10B 120.4(3) . . ?
C7B C8B C9B 120.6(3) . . ?
C10B C8B C9B 118.9(3) . . ?
N1B C9B C8B 109.9(3) . . ?
N1B C9B H9B1 109.7 . . ?
C8B C9B H9B1 109.7 . . ?
N1B C9B H9B2 109.7 . . ?
C8B C9B H9B2 109.7 . . ?
H9B1 C9B H9B2 108.2 . . ?
C15B C10B C11B 118.3(4) . . ?
C15B C10B C8B 119.6(3) . . ?
C11B C10B C8B 121.8(4) . . ?
C12B C11B C10B 120.3(4) . . ?
C12B C11B H11B 119.9 . . ?
C10B C11B H11B 119.9 . . ?
C13B C12B C11B 120.6(4) . . ?
C13B C12B H12B 119.7 . . ?
C11B C12B H12B 119.7 . . ?
C12B C13B C14B 120.6(5) . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B H13B 119.7 . . ?
C15B C14B C13B 118.4(5) . . ?
C15B C14B H14B 120.8 . . ?
C13B C14B H14B 120.8 . . ?
C10B C15B C14B 121.7(4) . . ?
C10B C15B H15B 119.2 . . ?
C14B C15B H15B 119.2 . . ?
O3B C16B O2B 122.5(4) . . ?
O3B C16B C17B 124.9(4) . . ?
O2B C16B C17B 112.5(4) . . ?
C16B C17B H17D 109.5 . . ?
C16B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C16B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C19B C18B C23B 119.3(3) . . ?
C19B C18B S1B 120.3(3) . . ?
C23B C18B S1B 120.3(3) . . ?
C18B C19B C20B 119.8(4) . . ?
C18B C19B H19B 120.1 . . ?
C20B C19B H19B 120.1 . . ?
C21B C20B C19B 121.2(4) . . ?
C21B C20B H20B 119.4 . . ?
C19B C20B H20B 119.4 . . ?
C20B C21B C22B 118.2(3) . . ?
C20B C21B C24B 120.6(4) . . ?
C22B C21B C24B 121.2(4) . . ?
C21B C22B C23B 122.0(3) . . ?
C21B C22B H22B 119.0 . . ?
C23B C22B H22B 119.0 . . ?
C22B C23B C18B 119.4(3) . . ?
C22B C23B H23B 120.3 . . ?
C18B C23B H23B 120.3 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N1C C1C C2C 113.0(3) . . ?
N1C C1C H1C1 109.0 . . ?
C2C C1C H1C1 109.0 . . ?
N1C C1C H1C2 109.0 . . ?
C2C C1C H1C2 109.0 . . ?
H1C1 C1C H1C2 107.8 . . ?
O1C C2C C3C 123.2(3) . . ?
O1C C2C C1C 122.3(3) . . ?
C3C C2C C1C 114.3(3) . . ?
C4C C3C C2C 125.8(4) . . ?
C4C C3C H3C 117.1 . . ?
C2C C3C H3C 117.1 . . ?
C3C C4C C5C 129.1(3) . . ?
C3C C4C H4C 115.5 . . ?
C5C C4C H4C 115.5 . . ?
C6C C5C C4C 127.1(4) . . ?
C6C C5C H5C 116.4 . . ?
C4C C5C H5C 116.4 . . ?
C5C C6C C7C 122.5(4) . . ?
C5C C6C H6C 118.7 . . ?
C7C C6C H6C 118.7 . . ?
C8C C7C O3C 116.4(3) . . ?
C8C C7C C6C 126.6(4) . . ?
O3C C7C C6C 115.3(3) . . ?
C7C C8C C10C 121.9(3) . . ?
C7C C8C C9C 120.6(3) . . ?
C10C C8C C9C 117.4(3) . . ?
C8C C9C N1C 108.7(3) . . ?
C8C C9C H9C1 109.9 . . ?
N1C C9C H9C1 109.9 . . ?
C8C C9C H9C2 109.9 . . ?
N1C C9C H9C2 109.9 . . ?
H9C1 C9C H9C2 108.3 . . ?
C15C C10C C11C 117.6(4) . . ?
C15C C10C C8C 121.7(3) . . ?
C11C C10C C8C 120.6(3) . . ?
C12C C11C C10C 121.1(4) . . ?
C12C C11C H11C 119.5 . . ?
C10C C11C H11C 119.5 . . ?
C13C C12C C11C 120.3(4) . . ?
C13C C12C H12C 119.9 . . ?
C11C C12C H12C 119.9 . . ?
C12C C13C C14C 120.4(4) . . ?
C12C C13C H13C 119.8 . . ?
C14C C13C H13C 119.8 . . ?
C13C C14C C15C 120.2(4) . . ?
C13C C14C H14C 119.9 . . ?
C15C C14C H14C 119.9 . . ?
C10C C15C C14C 120.5(4) . . ?
C10C C15C H15C 119.7 . . ?
C14C C15C H15C 119.7 . . ?
O2C C16C O3C 122.7(4) . . ?
O2C C16C C17C 128.1(4) . . ?
O3C C16C C17C 109.2(4) . . ?
C16C C17C H17G 109.5 . . ?
C16C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
C16C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C23C C18C C19C 119.6(3) . . ?
C23C C18C S1C 120.9(3) . . ?
C19C C18C S1C 119.2(3) . . ?
C20C C19C C18C 119.4(3) . . ?
C20C C19C H19C 120.3 . . ?
C18C C19C H19C 120.3 . . ?
C19C C20C C21C 122.2(4) . . ?
C19C C20C H20C 118.9 . . ?
C21C C20C H20C 118.9 . . ?
C20C C21C C22C 117.0(3) . . ?
C20C C21C C24C 121.0(4) . . ?
C22C C21C C24C 122.0(4) . . ?
C23C C22C C21C 122.2(3) . . ?
C23C C22C H22C 118.9 . . ?
C21C C22C H22C 118.9 . . ?
C22C C23C C18C 119.5(3) . . ?
C22C C23C H23C 120.3 . . ?
C18C C23C H23C 120.3 . . ?
C21C C24C H24G 109.5 . . ?
C21C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C21C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 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
O5 S1 N1 C1 -57.9(3) . . . . ?
O4 S1 N1 C1 173.1(2) . . . . ?
C18 S1 N1 C1 56.6(2) . . . . ?
O5 S1 N1 C9 165.9(2) . . . . ?
O4 S1 N1 C9 36.9(3) . . . . ?
C18 S1 N1 C9 -79.6(3) . . . . ?
O4B S1B N1B C1B -167.3(3) . . . . ?
O5B S1B N1B C1B -38.6(3) . . . . ?
C18B S1B N1B C1B 77.9(3) . . . . ?
O4B S1B N1B C9B 52.3(3) . . . . ?
O5B S1B N1B C9B -179.0(3) . . . . ?
C18B S1B N1B C9B -62.5(3) . . . . ?
O4C S1C N1C C1C -169.3(2) . . . . ?
O5C S1C N1C C1C -40.3(2) . . . . ?
C18C S1C N1C C1C 75.7(2) . . . . ?
O4C S1C N1C C9C 56.1(2) . . . . ?
O5C S1C N1C C9C -175.0(2) . . . . ?
C18C S1C N1C C9C -59.0(2) . . . . ?
C9 N1 C1 C2 -77.6(4) . . . . ?
S1 N1 C1 C2 145.2(2) . . . . ?
N1 C1 C2 O1 150.8(3) . . . . ?
N1 C1 C2 C3 -34.6(4) . . . . ?
O1 C2 C3 C4 -51.9(5) . . . . ?
C1 C2 C3 C4 133.9(4) . . . . ?
C2 C3 C4 C5 -9.6(6) . . . . ?
C3 C4 C5 C6 -41.5(7) . . . . ?
C4 C5 C6 C7 4.5(7) . . . . ?
C16 O2 C7 C8 -124.4(4) . . . . ?
C16 O2 C7 C6 69.0(4) . . . . ?
C5 C6 C7 C8 -52.4(6) . . . . ?
C5 C6 C7 O2 112.6(4) . . . . ?
O2 C7 C8 C10 174.7(3) . . . . ?
C6 C7 C8 C10 -20.6(5) . . . . ?
O2 C7 C8 C9 -8.9(4) . . . . ?
C6 C7 C8 C9 155.8(3) . . . . ?
C1 N1 C9 C8 72.6(4) . . . . ?
S1 N1 C9 C8 -151.5(2) . . . . ?
C7 C8 C9 N1 -91.1(4) . . . . ?
C10 C8 C9 N1 85.4(4) . . . . ?
C7 C8 C10 C11 132.6(3) . . . . ?
C9 C8 C10 C11 -43.9(4) . . . . ?
C7 C8 C10 C15 -51.6(4) . . . . ?
C9 C8 C10 C15 131.9(3) . . . . ?
C15 C10 C11 C12 2.8(5) . . . . ?
C8 C10 C11 C12 178.7(3) . . . . ?
C10 C11 C12 C13 -2.6(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C15 2.0(6) . . . . ?
C13 C14 C15 C10 -1.8(6) . . . . ?
C11 C10 C15 C14 -0.6(5) . . . . ?
C8 C10 C15 C14 -176.6(3) . . . . ?
C7 O2 C16 O3 -4.2(7) . . . . ?
C7 O2 C16 C17 179.0(4) . . . . ?
O5 S1 C18 C23 -168.0(2) . . . . ?
O4 S1 C18 C23 -36.0(3) . . . . ?
N1 S1 C18 C23 78.2(3) . . . . ?
O5 S1 C18 C19 17.6(3) . . . . ?
O4 S1 C18 C19 149.5(2) . . . . ?
N1 S1 C18 C19 -96.3(3) . . . . ?
C23 C18 C19 C20 1.1(4) . . . . ?
S1 C18 C19 C20 175.6(2) . . . . ?
C18 C19 C20 C21 -1.2(5) . . . . ?
C19 C20 C21 C22 0.4(5) . . . . ?
C19 C20 C21 C24 -179.8(3) . . . . ?
C20 C21 C22 C23 0.4(5) . . . . ?
C24 C21 C22 C23 -179.4(3) . . . . ?
C21 C22 C23 C18 -0.5(5) . . . . ?
C19 C18 C23 C22 -0.3(5) . . . . ?
S1 C18 C23 C22 -174.8(2) . . . . ?
C9B N1B C1B C2B -81.7(4) . . . . ?
S1B N1B C1B C2B 137.2(3) . . . . ?
N1B C1B C2B O1B 155.3(4) . . . . ?
N1B C1B C2B C3B -28.7(6) . . . . ?
O1B C2B C3B C4B -53.3(8) . . . . ?
C1B C2B C3B C4B 130.9(5) . . . . ?
C2B C3B C4B C5B -10.2(9) . . . . ?
C3B C4B C5B C6B -41.8(9) . . . . ?
C4B C5B C6B C7B 2.4(8) . . . . ?
C16B O2B C7B C8B -127.5(4) . . . . ?
C16B O2B C7B C6B 64.7(5) . . . . ?
C5B C6B C7B C8B -53.0(7) . . . . ?
C5B C6B C7B O2B 113.3(5) . . . . ?
O2B C7B C8B C10B 171.5(3) . . . . ?
C6B C7B C8B C10B -22.5(6) . . . . ?
O2B C7B C8B C9B -11.5(5) . . . . ?
C6B C7B C8B C9B 154.4(4) . . . . ?
C1B N1B C9B C8B 74.3(4) . . . . ?
S1B N1B C9B C8B -144.9(2) . . . . ?
C7B C8B C9B N1B -87.0(4) . . . . ?
C10B C8B C9B N1B 90.0(4) . . . . ?
C7B C8B C10B C15B -42.6(6) . . . . ?
C9B C8B C10B C15B 140.4(4) . . . . ?
C7B C8B C10B C11B 143.0(4) . . . . ?
C9B C8B C10B C11B -34.0(5) . . . . ?
C15B C10B C11B C12B 3.8(7) . . . . ?
C8B C10B C11B C12B 178.3(4) . . . . ?
C10B C11B C12B C13B 0.0(8) . . . . ?
C11B C12B C13B C14B -3.5(10) . . . . ?
C12B C13B C14B C15B 3.0(10) . . . . ?
C11B C10B C15B C14B -4.3(8) . . . . ?
C8B C10B C15B C14B -178.9(5) . . . . ?
C13B C14B C15B C10B 1.0(9) . . . . ?
C7B O2B C16B O3B 1.4(6) . . . . ?
C7B O2B C16B C17B 179.8(4) . . . . ?
O4B S1B C18B C19B 162.5(3) . . . . ?
O5B S1B C18B C19B 30.5(3) . . . . ?
N1B S1B C18B C19B -83.9(3) . . . . ?
O4B S1B C18B C23B -21.9(3) . . . . ?
O5B S1B C18B C23B -153.8(3) . . . . ?
N1B S1B C18B C23B 91.8(3) . . . . ?
C23B C18B C19B C20B 1.2(6) . . . . ?
S1B C18B C19B C20B 176.9(3) . . . . ?
C18B C19B C20B C21B -1.7(7) . . . . ?
C19B C20B C21B C22B 1.5(6) . . . . ?
C19B C20B C21B C24B 179.9(4) . . . . ?
C20B C21B C22B C23B -0.8(6) . . . . ?
C24B C21B C22B C23B -179.2(3) . . . . ?
C21B C22B C23B C18B 0.3(5) . . . . ?
C19B C18B C23B C22B -0.5(5) . . . . ?
S1B C18B C23B C22B -176.2(3) . . . . ?
C9C N1C C1C C2C -81.8(3) . . . . ?
S1C N1C C1C C2C 144.3(2) . . . . ?
N1C C1C C2C O1C -37.0(4) . . . . ?
N1C C1C C2C C3C 148.3(3) . . . . ?
O1C C2C C3C C4C 60.7(5) . . . . ?
C1C C2C C3C C4C -124.7(4) . . . . ?
C2C C3C C4C C5C 3.4(7) . . . . ?
C3C C4C C5C C6C 43.9(7) . . . . ?
C4C C5C C6C C7C -0.9(6) . . . . ?
C16C O3C C7C C8C -130.3(3) . . . . ?
C16C O3C C7C C6C 63.4(4) . . . . ?
C5C C6C C7C C8C -117.1(4) . . . . ?
C5C C6C C7C O3C 47.5(5) . . . . ?
O3C C7C C8C C10C 178.8(3) . . . . ?
C6C C7C C8C C10C -16.7(5) . . . . ?
O3C C7C C8C C9C -4.6(4) . . . . ?
C6C C7C C8C C9C 159.9(3) . . . . ?
C7C C8C C9C N1C -90.7(3) . . . . ?
C10C C8C C9C N1C 86.1(3) . . . . ?
C1C N1C C9C C8C 65.5(3) . . . . ?
S1C N1C C9C C8C -159.0(2) . . . . ?
C7C C8C C10C C15C -55.6(5) . . . . ?
C9C C8C C10C C15C 127.7(3) . . . . ?
C7C C8C C10C C11C 128.2(4) . . . . ?
C9C C8C C10C C11C -48.5(4) . . . . ?
C15C C10C C11C C12C 0.2(6) . . . . ?
C8C C10C C11C C12C 176.6(3) . . . . ?
C10C C11C C12C C13C -0.6(6) . . . . ?
C11C C12C C13C C14C 0.0(7) . . . . ?
C12C C13C C14C C15C 0.8(7) . . . . ?
C11C C10C C15C C14C 0.6(6) . . . . ?
C8C C10C C15C C14C -175.7(4) . . . . ?
C13C C14C C15C C10C -1.2(7) . . . . ?
C7C O3C C16C O2C 8.9(6) . . . . ?
C7C O3C C16C C17C -173.0(3) . . . . ?
O4C S1C C18C C23C -21.5(3) . . . . ?
O5C S1C C18C C23C -153.5(3) . . . . ?
N1C S1C C18C C23C 92.3(3) . . . . ?
O4C S1C C18C C19C 165.0(2) . . . . ?
O5C S1C C18C C19C 33.0(3) . . . . ?
N1C S1C C18C C19C -81.2(3) . . . . ?
C23C C18C C19C C20C -0.4(5) . . . . ?
S1C C18C C19C C20C 173.1(3) . . . . ?
C18C C19C C20C C21C 0.9(6) . . . . ?
C19C C20C C21C C22C -1.1(5) . . . . ?
C19C C20C C21C C24C 178.7(3) . . . . ?
C20C C21C C22C C23C 0.8(5) . . . . ?
C24C C21C C22C C23C -178.9(3) . . . . ?
C21C C22C C23C C18C -0.4(5) . . . . ?
C19C C18C C23C C22C 0.2(5) . . . . ?
S1C C18C C23C C22C -173.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.045
####################################################################### 
# 
# 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_cd214190
_database_code_depnum_ccdc_archive 'CCDC 996019'
_audit_update_record             
;
2014-04-08 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H25 N O5 S'
_chemical_formula_weight         451.52

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           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.4273(17)
_cell_length_b                   18.696(5)
_cell_length_c                   14.628(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.208(5)
_cell_angle_gamma                90
_cell_volume                     2291.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1177
_cell_measurement_theta_min      5.180
_cell_measurement_theta_max      37.902

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.121
_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  0.6209
_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            6845
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             4280
_reflns_number_gt                2950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_max     0.899
_reflns_Friedel_fraction_full    0.907

_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)+(0.0512P)²] 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_abs_structure_details 
; 
 Flack x determined using 1082 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.16(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4280
_refine_ls_number_parameters     291
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1245
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.74768(14) 0.66587(7) 0.70429(9) 0.0549(4) Uani 1 1 d . . . . .
N1 N 0.7288(5) 0.5794(2) 0.7134(3) 0.0547(11) Uani 1 1 d . . . . .
O1 O 0.6536(5) 0.4355(3) 0.8442(3) 0.0827(14) Uani 1 1 d . . . . .
O2 O 0.7224(4) 0.38160(19) 0.6484(2) 0.0607(10) Uani 1 1 d . . . . .
O3 O 0.7078(7) 0.3208(4) 0.5172(4) 0.134(2) Uani 1 1 d . . . . .
O4 O 0.7516(5) 0.6799(2) 0.6092(2) 0.0686(11) Uani 1 1 d . . . . .
O5 O 0.6261(4) 0.6974(2) 0.7521(3) 0.0773(12) Uani 1 1 d . . . . .
C1 C 0.7271(9) 0.5524(3) 0.8077(4) 0.0774(19) Uani 1 1 d . . . . .
H1A H 0.7012 0.5914 0.8473 0.093 Uiso 1 1 calc R U . . .
H1B H 0.8328 0.5352 0.8300 0.093 Uiso 1 1 calc R U . . .
C2 C 0.6088(7) 0.4930(4) 0.8138(3) 0.0626(16) Uani 1 1 d . . . . .
C3 C 0.4393(8) 0.5112(4) 0.7866(4) 0.0749(18) Uani 1 1 d . . . . .
H3 H 0.4076 0.5581 0.7959 0.090 Uiso 1 1 calc R U . . .
C4 C 0.3295(8) 0.4659(4) 0.7501(4) 0.0717(17) Uani 1 1 d . . . . .
H4 H 0.2260 0.4838 0.7422 0.086 Uiso 1 1 calc R U . . .
C5 C 0.3465(7) 0.3930(4) 0.7208(4) 0.0704(17) Uani 1 1 d . . . . .
H5 H 0.2803 0.3595 0.7445 0.084 Uiso 1 1 calc R U . . .
C6 C 0.4456(7) 0.3684(3) 0.6641(4) 0.0636(14) Uani 1 1 d . . . . .
H6 H 0.4366 0.3204 0.6476 0.076 Uiso 1 1 calc R U . . .
C7 C 0.5674(6) 0.4102(3) 0.6253(3) 0.0519(12) Uani 1 1 d . . . . .
C8 C 0.5573(6) 0.4728(3) 0.5800(3) 0.0482(12) Uani 1 1 d . . . . .
C9 C 0.7067(6) 0.5129(3) 0.5634(3) 0.0548(13) Uani 1 1 d . . . . .
H9A H 0.6766 0.5559 0.5286 0.066 Uiso 1 1 calc R U . . .
H9B H 0.7691 0.4834 0.5261 0.066 Uiso 1 1 calc R U . . .
C10 C 0.8117(6) 0.5341(3) 0.6516(4) 0.0585(14) Uani 1 1 d . . . . .
H10A H 0.8485 0.4910 0.6843 0.070 Uiso 1 1 calc R U . . .
H10B H 0.9048 0.5594 0.6350 0.070 Uiso 1 1 calc R U . . .
C11 C 0.7818(8) 0.3387(4) 0.5875(5) 0.0746(17) Uani 1 1 d . . . . .
C12 C 0.9481(8) 0.3193(4) 0.6164(5) 0.099(2) Uani 1 1 d . . . . .
H12A H 1.0164 0.3588 0.6056 0.149 Uiso 1 1 calc R U . . .
H12B H 0.9770 0.2786 0.5818 0.149 Uiso 1 1 calc R U . . .
H12C H 0.9600 0.3078 0.6807 0.149 Uiso 1 1 calc R U . . .
C13 C 0.4002(6) 0.5018(3) 0.5419(3) 0.0494(12) Uani 1 1 d . . . . .
C14 C 0.2822(6) 0.4563(3) 0.5005(4) 0.0616(15) Uani 1 1 d . . . . .
H14 H 0.3016 0.4074 0.4982 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1372(7) 0.4832(4) 0.4630(4) 0.0775(19) Uani 1 1 d . . . . .
H15 H 0.0592 0.4521 0.4366 0.093 Uiso 1 1 calc R U . . .
C16 C 0.1066(8) 0.5549(5) 0.4640(5) 0.086(2) Uani 1 1 d . . . . .
H16 H 0.0081 0.5726 0.4391 0.103 Uiso 1 1 calc R U . . .
C17 C 0.2219(8) 0.6003(4) 0.5019(4) 0.0788(18) Uani 1 1 d . . . . .
H17 H 0.2028 0.6493 0.5014 0.095 Uiso 1 1 calc R U . . .
C18 C 0.3683(7) 0.5741(3) 0.5412(4) 0.0621(14) Uani 1 1 d . . . . .
H18 H 0.4454 0.6058 0.5673 0.074 Uiso 1 1 calc R U . . .
C19 C 0.9325(6) 0.6910(3) 0.7627(3) 0.0495(12) Uani 1 1 d . . . . .
C20 C 0.9373(7) 0.7241(3) 0.8477(4) 0.0624(14) Uani 1 1 d . . . . .
H20 H 0.8439 0.7315 0.8750 0.075 Uiso 1 1 calc R U . . .
C21 C 1.0833(7) 0.7463(3) 0.8914(4) 0.0719(17) Uani 1 1 d . . . . .
H21 H 1.0868 0.7688 0.9482 0.086 Uiso 1 1 calc R U . . .
C22 C 1.2226(7) 0.7356(3) 0.8528(4) 0.0631(15) Uani 1 1 d . . . . .
C23 C 1.2166(7) 0.7016(3) 0.7683(4) 0.0617(14) Uani 1 1 d . . . . .
H23 H 1.3103 0.6935 0.7417 0.074 Uiso 1 1 calc R U . . .
C24 C 1.0723(6) 0.6799(3) 0.7236(4) 0.0582(14) Uani 1 1 d . . . . .
H24 H 1.0692 0.6576 0.6666 0.070 Uiso 1 1 calc R U . . .
C25 C 1.3786(8) 0.7632(5) 0.9007(5) 0.101(2) Uani 1 1 d . . . . .
H25A H 1.3903 0.8129 0.8863 0.152 Uiso 1 1 calc R U . . .
H25B H 1.4656 0.7366 0.8803 0.152 Uiso 1 1 calc R U . . .
H25C H 1.3790 0.7577 0.9660 0.152 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 O4 1.420(4) . ?
S1 O5 1.429(4) . ?
S1 N1 1.631(4) . ?
S1 C19 1.757(5) . ?
N1 C10 1.470(7) . ?
N1 C1 1.470(7) . ?
O1 C2 1.208(7) . ?
O2 C11 1.336(7) . ?
O2 C7 1.418(6) . ?
O3 C11 1.191(8) . ?
C1 C2 1.501(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.480(9) . ?
C3 C4 1.324(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.440(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.323(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.454(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.343(7) . ?
C8 C13 1.482(7) . ?
C8 C9 1.507(8) . ?
C9 C10 1.536(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.466(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.378(7) . ?
C13 C14 1.396(7) . ?
C14 C15 1.379(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.362(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.380(7) . ?
C19 C20 1.386(7) . ?
C20 C21 1.387(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(8) . ?
C22 C25 1.513(8) . ?
C23 C24 1.379(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O4 S1 O5 119.9(2) . . ?
O4 S1 N1 106.0(2) . . ?
O5 S1 N1 106.7(3) . . ?
O4 S1 C19 108.3(3) . . ?
O5 S1 C19 107.2(2) . . ?
N1 S1 C19 108.3(2) . . ?
C10 N1 C1 115.6(5) . . ?
C10 N1 S1 117.6(3) . . ?
C1 N1 S1 115.4(4) . . ?
C11 O2 C7 118.0(4) . . ?
N1 C1 C2 112.6(4) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
O1 C2 C3 123.9(6) . . ?
O1 C2 C1 119.8(6) . . ?
C3 C2 C1 116.2(6) . . ?
C4 C3 C2 124.9(7) . . ?
C4 C3 H3 117.5 . . ?
C2 C3 H3 117.5 . . ?
C3 C4 C5 129.7(7) . . ?
C3 C4 H4 115.2 . . ?
C5 C4 H4 115.2 . . ?
C6 C5 C4 127.3(6) . . ?
C6 C5 H5 116.3 . . ?
C4 C5 H5 116.3 . . ?
C5 C6 C7 125.3(6) . . ?
C5 C6 H6 117.4 . . ?
C7 C6 H6 117.4 . . ?
C8 C7 O2 117.1(5) . . ?
C8 C7 C6 130.6(5) . . ?
O2 C7 C6 112.0(5) . . ?
C7 C8 C13 120.7(5) . . ?
C7 C8 C9 120.2(5) . . ?
C13 C8 C9 119.1(5) . . ?
C8 C9 C10 114.1(4) . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N1 C10 C9 113.4(4) . . ?
N1 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
O3 C11 O2 123.1(6) . . ?
O3 C11 C12 125.1(7) . . ?
O2 C11 C12 111.8(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 117.7(5) . . ?
C18 C13 C8 121.8(5) . . ?
C14 C13 C8 120.4(5) . . ?
C15 C14 C13 120.7(6) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.9(6) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.2(6) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.7(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 120.8(6) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C24 C19 C20 119.7(5) . . ?
C24 C19 S1 120.7(4) . . ?
C20 C19 S1 119.6(4) . . ?
C19 C20 C21 119.0(5) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 119.0(5) . . ?
C21 C22 C25 119.9(6) . . ?
C23 C22 C25 121.1(6) . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 120.5(5) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O4 S1 N1 C10 36.2(4) . . . . ?
O5 S1 N1 C10 165.0(4) . . . . ?
C19 S1 N1 C10 -79.9(4) . . . . ?
O4 S1 N1 C1 178.2(4) . . . . ?
O5 S1 N1 C1 -53.0(5) . . . . ?
C19 S1 N1 C1 62.1(5) . . . . ?
C10 N1 C1 C2 -76.6(7) . . . . ?
S1 N1 C1 C2 140.6(5) . . . . ?
N1 C1 C2 O1 122.1(6) . . . . ?
N1 C1 C2 C3 -61.7(7) . . . . ?
O1 C2 C3 C4 -34.0(9) . . . . ?
C1 C2 C3 C4 149.9(6) . . . . ?
C2 C3 C4 C5 -6.1(11) . . . . ?
C3 C4 C5 C6 -52.6(10) . . . . ?
C4 C5 C6 C7 5.2(10) . . . . ?
C11 O2 C7 C8 -89.2(6) . . . . ?
C11 O2 C7 C6 96.5(6) . . . . ?
C5 C6 C7 C8 -52.0(9) . . . . ?
C5 C6 C7 O2 121.3(6) . . . . ?
O2 C7 C8 C13 171.6(4) . . . . ?
C6 C7 C8 C13 -15.4(8) . . . . ?
O2 C7 C8 C9 -5.5(7) . . . . ?
C6 C7 C8 C9 167.5(5) . . . . ?
C7 C8 C9 C10 -59.9(6) . . . . ?
C13 C8 C9 C10 122.9(5) . . . . ?
C1 N1 C10 C9 124.2(5) . . . . ?
S1 N1 C10 C9 -93.9(5) . . . . ?
C8 C9 C10 N1 -58.7(6) . . . . ?
C7 O2 C11 O3 -3.8(10) . . . . ?
C7 O2 C11 C12 174.1(5) . . . . ?
C7 C8 C13 C18 144.0(5) . . . . ?
C9 C8 C13 C18 -38.8(7) . . . . ?
C7 C8 C13 C14 -39.7(7) . . . . ?
C9 C8 C13 C14 137.4(5) . . . . ?
C18 C13 C14 C15 -2.0(8) . . . . ?
C8 C13 C14 C15 -178.4(5) . . . . ?
C13 C14 C15 C16 1.1(9) . . . . ?
C14 C15 C16 C17 0.7(10) . . . . ?
C15 C16 C17 C18 -1.6(10) . . . . ?
C14 C13 C18 C17 1.1(8) . . . . ?
C8 C13 C18 C17 177.5(5) . . . . ?
C16 C17 C18 C13 0.6(9) . . . . ?
O4 S1 C19 C24 -37.2(5) . . . . ?
O5 S1 C19 C24 -167.9(4) . . . . ?
N1 S1 C19 C24 77.3(5) . . . . ?
O4 S1 C19 C20 140.8(4) . . . . ?
O5 S1 C19 C20 10.1(5) . . . . ?
N1 S1 C19 C20 -104.6(4) . . . . ?
C24 C19 C20 C21 0.6(8) . . . . ?
S1 C19 C20 C21 -177.5(5) . . . . ?
C19 C20 C21 C22 -0.4(9) . . . . ?
C20 C21 C22 C23 -0.3(9) . . . . ?
C20 C21 C22 C25 177.4(6) . . . . ?
C21 C22 C23 C24 0.9(9) . . . . ?
C25 C22 C23 C24 -176.9(6) . . . . ?
C22 C23 C24 C19 -0.7(8) . . . . ?
C20 C19 C24 C23 -0.1(8) . . . . ?
S1 C19 C24 C23 178.0(4) . . . . ?

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
C10 H10A O2 0.97 2.34 2.948(7) 120.2 .
C9 H9A O4 0.97 2.65 3.207(7) 117.1 .

_refine_diff_density_max         0.186
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.039

_shelxl_version_number           2013-4

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

data_cd214205
_database_code_depnum_ccdc_archive 'CCDC 997457'
_audit_update_record             
;
2014-04-15 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H23 N O5 S'
_chemical_formula_weight         437.49

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.5654(9)
_cell_length_b                   18.5476(13)
_cell_length_c                   18.7414(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4367.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4792
_cell_measurement_theta_min      4.478
_cell_measurement_theta_max      46.328

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.123
_exptl_absorpt_coefficient_mu    0.184
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6618
_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            24878
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.173
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4286
_reflns_number_gt                3275
_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)+(0.0720P)²+0.6491P] 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     SHELXL
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4286
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002

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 0.06010(4) 0.07676(3) 0.32554(2) 0.04282(17) Uani 1 1 d . . . . .
N1 N 0.09310(13) 0.15662(8) 0.35449(8) 0.0413(4) Uani 1 1 d . . . . .
O1 O 0.20656(11) 0.35542(7) 0.40192(7) 0.0498(4) Uani 1 1 d . . . . .
O2 O 0.39236(14) 0.28930(9) 0.29984(8) 0.0666(5) Uani 1 1 d . . . . .
O3 O 0.39183(10) 0.26252(7) 0.41700(6) 0.0450(3) Uani 1 1 d . . . . .
O4 O 0.13651(11) 0.02799(7) 0.35478(8) 0.0556(4) Uani 1 1 d . . . . .
O5 O 0.04864(12) 0.08196(8) 0.25008(7) 0.0578(4) Uani 1 1 d . . . . .
C1 C 0.1488(2) 0.39627(12) 0.35529(12) 0.0608(6) Uani 1 1 d . . . . .
H1 H 0.1599 0.4452 0.3475 0.073 Uiso 1 1 calc R U . . .
C2 C 0.0748(2) 0.35738(12) 0.32244(11) 0.0567(6) Uani 1 1 d . . . . .
H2 H 0.0254 0.3737 0.2892 0.068 Uiso 1 1 calc R U . . .
C3 C 0.08602(16) 0.28559(10) 0.34837(10) 0.0438(5) Uani 1 1 d . . . . .
C4 C 0.16542(15) 0.28755(10) 0.39619(9) 0.0398(4) Uani 1 1 d . . . . .
C5 C 0.21093(14) 0.22563(10) 0.43765(9) 0.0377(4) Uani 1 1 d . . . . .
C6 C 0.12760(15) 0.16491(10) 0.42888(10) 0.0399(4) Uani 1 1 d . . . . .
H6A H 0.1579 0.1198 0.4454 0.048 Uiso 1 1 calc R U . . .
H6B H 0.0662 0.1756 0.4584 0.048 Uiso 1 1 calc R U . . .
C7 C 0.02894(18) 0.21789(10) 0.32800(11) 0.0500(5) Uani 1 1 d . . . . .
H7A H -0.0414 0.2170 0.3493 0.060 Uiso 1 1 calc R U . . .
H7B H 0.0213 0.2151 0.2766 0.060 Uiso 1 1 calc R U . . .
C8 C 0.31882(15) 0.20557(11) 0.40727(10) 0.0433(5) Uani 1 1 d . . . . .
C9 C 0.34910(18) 0.14539(13) 0.37792(14) 0.0646(6) Uani 1 1 d . . . . .
H9A H 0.4193 0.1397 0.3632 0.078 Uiso 1 1 calc R U . . .
H9B H 0.3006 0.1081 0.3717 0.078 Uiso 1 1 calc R U . . .
C10 C 0.42074(15) 0.30265(11) 0.35901(10) 0.0436(5) Uani 1 1 d . . . . .
C11 C 0.48924(17) 0.36361(11) 0.38055(11) 0.0524(5) Uani 1 1 d . . . . .
H11A H 0.5100 0.3904 0.3390 0.079 Uiso 1 1 calc R U . . .
H11B H 0.5515 0.3455 0.4042 0.079 Uiso 1 1 calc R U . . .
H11C H 0.4507 0.3945 0.4125 0.079 Uiso 1 1 calc R U . . .
C12 C 0.21853(14) 0.23937(10) 0.51861(9) 0.0393(4) Uani 1 1 d . . . . .
C13 C 0.27952(16) 0.19356(12) 0.56069(11) 0.0522(5) Uani 1 1 d . . . . .
H13 H 0.3202 0.1577 0.5392 0.063 Uiso 1 1 calc R U . . .
C14 C 0.28045(19) 0.20067(14) 0.63422(12) 0.0620(6) Uani 1 1 d . . . . .
H14 H 0.3210 0.1692 0.6617 0.074 Uiso 1 1 calc R U . . .
C15 C 0.22194(18) 0.25380(14) 0.66676(11) 0.0595(6) Uani 1 1 d . . . . .
H15 H 0.2229 0.2587 0.7161 0.071 Uiso 1 1 calc R U . . .
C16 C 0.16214(19) 0.29948(13) 0.62580(12) 0.0584(6) Uani 1 1 d . . . . .
H16 H 0.1231 0.3360 0.6475 0.070 Uiso 1 1 calc R U . . .
C17 C 0.15923(17) 0.29178(11) 0.55210(11) 0.0497(5) Uani 1 1 d . . . . .
H17 H 0.1167 0.3224 0.5251 0.060 Uiso 1 1 calc R U . . .
C18 C -0.06607(15) 0.05401(10) 0.36032(10) 0.0412(4) Uani 1 1 d . . . . .
C19 C -0.14985(18) 0.04013(13) 0.31480(12) 0.0607(6) Uani 1 1 d . . . . .
H19 H -0.1407 0.0437 0.2657 0.073 Uiso 1 1 calc R U . . .
C20 C -0.2473(2) 0.02086(14) 0.34269(15) 0.0711(7) Uani 1 1 d . . . . .
H20 H -0.3029 0.0101 0.3117 0.085 Uiso 1 1 calc R U . . .
C21 C -0.26440(18) 0.01708(12) 0.41525(14) 0.0591(6) Uani 1 1 d . . . . .
C22 C -0.17974(19) 0.03081(13) 0.45993(12) 0.0625(6) Uani 1 1 d . . . . .
H22 H -0.1895 0.0282 0.5091 0.075 Uiso 1 1 calc R U . . .
C23 C -0.08101(17) 0.04828(12) 0.43317(11) 0.0546(5) Uani 1 1 d . . . . .
H23 H -0.0244 0.0562 0.4641 0.066 Uiso 1 1 calc R U . . .
C24 C -0.3736(2) 0.00094(16) 0.4449(2) 0.0933(10) Uani 1 1 d . . . . .
H24A H -0.4116 0.0453 0.4519 0.140 Uiso 1 1 calc R U . . .
H24B H -0.3666 -0.0237 0.4897 0.140 Uiso 1 1 calc R U . . .
H24C H -0.4119 -0.0290 0.4119 0.140 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 O5 1.4248(15) . ?
S1 O4 1.4284(15) . ?
S1 N1 1.6311(16) . ?
S1 C18 1.765(2) . ?
N1 C6 1.468(2) . ?
N1 C7 1.479(2) . ?
O1 C4 1.365(2) . ?
O1 C1 1.365(2) . ?
O2 C10 1.191(2) . ?
O3 C10 1.366(2) . ?
O3 C8 1.411(2) . ?
C1 C2 1.328(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.424(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.342(3) . ?
C3 C7 1.496(3) . ?
C4 C5 1.500(3) . ?
C5 C8 1.517(3) . ?
C5 C12 1.542(2) . ?
C5 C6 1.547(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.301(3) . ?
C9 H9A 0.9300 . ?
C9 H9B 0.9300 . ?
C10 C11 1.477(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.376(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.384(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.379(3) . ?
C18 C23 1.382(3) . ?
C19 C20 1.378(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(3) . ?
C21 C24 1.510(3) . ?
C22 C23 1.377(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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
O5 S1 O4 119.44(9) . . ?
O5 S1 N1 107.12(8) . . ?
O4 S1 N1 106.06(8) . . ?
O5 S1 C18 106.98(9) . . ?
O4 S1 C18 108.10(9) . . ?
N1 S1 C18 108.82(9) . . ?
C6 N1 C7 113.53(15) . . ?
C6 N1 S1 119.07(11) . . ?
C7 N1 S1 116.58(13) . . ?
C4 O1 C1 105.08(16) . . ?
C10 O3 C8 118.55(14) . . ?
C2 C1 O1 111.56(19) . . ?
C2 C1 H1 124.2 . . ?
O1 C1 H1 124.2 . . ?
C1 C2 C3 106.26(19) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 H2 126.9 . . ?
C4 C3 C2 106.05(18) . . ?
C4 C3 C7 123.36(17) . . ?
C2 C3 C7 130.55(19) . . ?
C3 C4 O1 111.05(16) . . ?
C3 C4 C5 127.51(17) . . ?
O1 C4 C5 121.39(16) . . ?
C4 C5 C8 109.52(15) . . ?
C4 C5 C12 114.02(15) . . ?
C8 C5 C12 110.77(15) . . ?
C4 C5 C6 104.15(14) . . ?
C8 C5 C6 112.74(15) . . ?
C12 C5 C6 105.48(14) . . ?
N1 C6 C5 112.14(14) . . ?
N1 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N1 C7 C3 107.33(16) . . ?
N1 C7 H7A 110.2 . . ?
C3 C7 H7A 110.2 . . ?
N1 C7 H7B 110.2 . . ?
C3 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C9 C8 O3 120.44(18) . . ?
C9 C8 C5 129.08(19) . . ?
O3 C8 C5 110.43(15) . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
O2 C10 O3 123.21(19) . . ?
O2 C10 C11 126.03(19) . . ?
O3 C10 C11 110.76(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 118.14(18) . . ?
C17 C12 C5 122.15(17) . . ?
C13 C12 C5 119.45(17) . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.31(19) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.8(2) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C23 119.53(19) . . ?
C19 C18 S1 120.11(16) . . ?
C23 C18 S1 120.34(15) . . ?
C20 C19 C18 119.4(2) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.7(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 118.0(2) . . ?
C22 C21 C24 121.0(2) . . ?
C20 C21 C24 121.0(2) . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C18 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
O5 S1 N1 C6 -169.90(14) . . . . ?
O4 S1 N1 C6 -41.30(16) . . . . ?
C18 S1 N1 C6 74.77(15) . . . . ?
O5 S1 N1 C7 48.00(17) . . . . ?
O4 S1 N1 C7 176.60(14) . . . . ?
C18 S1 N1 C7 -67.33(16) . . . . ?
C4 O1 C1 C2 0.7(2) . . . . ?
O1 C1 C2 C3 -1.2(3) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C1 C2 C3 C7 -176.4(2) . . . . ?
C2 C3 C4 O1 -0.8(2) . . . . ?
C7 C3 C4 O1 176.97(18) . . . . ?
C2 C3 C4 C5 -178.23(19) . . . . ?
C7 C3 C4 C5 -0.5(3) . . . . ?
C1 O1 C4 C3 0.1(2) . . . . ?
C1 O1 C4 C5 177.73(17) . . . . ?
C3 C4 C5 C8 105.8(2) . . . . ?
O1 C4 C5 C8 -71.4(2) . . . . ?
C3 C4 C5 C12 -129.4(2) . . . . ?
O1 C4 C5 C12 53.3(2) . . . . ?
C3 C4 C5 C6 -15.0(2) . . . . ?
O1 C4 C5 C6 167.78(16) . . . . ?
C7 N1 C6 C5 -68.9(2) . . . . ?
S1 N1 C6 C5 147.88(13) . . . . ?
C4 C5 C6 N1 46.64(19) . . . . ?
C8 C5 C6 N1 -72.00(19) . . . . ?
C12 C5 C6 N1 167.00(14) . . . . ?
C6 N1 C7 C3 47.5(2) . . . . ?
S1 N1 C7 C3 -168.31(13) . . . . ?
C4 C3 C7 N1 -14.3(3) . . . . ?
C2 C3 C7 N1 162.8(2) . . . . ?
C10 O3 C8 C9 75.6(3) . . . . ?
C10 O3 C8 C5 -106.64(18) . . . . ?
C4 C5 C8 C9 -117.6(2) . . . . ?
C12 C5 C8 C9 115.8(2) . . . . ?
C6 C5 C8 C9 -2.1(3) . . . . ?
C4 C5 C8 O3 64.88(19) . . . . ?
C12 C5 C8 O3 -61.73(19) . . . . ?
C6 C5 C8 O3 -179.66(14) . . . . ?
C8 O3 C10 O2 -4.7(3) . . . . ?
C8 O3 C10 C11 174.65(16) . . . . ?
C4 C5 C12 C17 19.8(2) . . . . ?
C8 C5 C12 C17 143.91(18) . . . . ?
C6 C5 C12 C17 -93.8(2) . . . . ?
C4 C5 C12 C13 -166.16(17) . . . . ?
C8 C5 C12 C13 -42.1(2) . . . . ?
C6 C5 C12 C13 80.2(2) . . . . ?
C17 C12 C13 C14 -0.1(3) . . . . ?
C5 C12 C13 C14 -174.31(19) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C13 C12 C17 C16 1.3(3) . . . . ?
C5 C12 C17 C16 175.39(18) . . . . ?
C15 C16 C17 C12 -1.7(3) . . . . ?
O5 S1 C18 C19 4.4(2) . . . . ?
O4 S1 C18 C19 -125.39(18) . . . . ?
N1 S1 C18 C19 119.85(18) . . . . ?
O5 S1 C18 C23 -177.13(16) . . . . ?
O4 S1 C18 C23 53.04(19) . . . . ?
N1 S1 C18 C23 -61.72(18) . . . . ?
C23 C18 C19 C20 0.1(3) . . . . ?
S1 C18 C19 C20 178.55(19) . . . . ?
C18 C19 C20 C21 1.9(4) . . . . ?
C19 C20 C21 C22 -2.2(4) . . . . ?
C19 C20 C21 C24 175.7(3) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C24 C21 C22 C23 -177.5(2) . . . . ?
C21 C22 C23 C18 1.6(3) . . . . ?
C19 C18 C23 C22 -1.8(3) . . . . ?
S1 C18 C23 C22 179.73(18) . . . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-4

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

data_mo_dm15389_0m
_database_code_depnum_ccdc_archive 'CCDC 1401380'
_audit_update_record             
;
2015-05-18 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_audit_creation_date             2015-05-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H26 N2 O4 S'
_chemical_formula_sum            'C25 H26 N2 O4 S'
_chemical_formula_weight         450.54
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                   12.5847(12)
_cell_length_b                   17.5982(16)
_cell_length_c                   20.1268(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.772(2)
_cell_angle_gamma                90
_cell_volume                     4452.2(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3643
_cell_measurement_temperature    130
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.956
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0806 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.8850.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44683
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.645
_diffrn_reflns_theta_min         1.538
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7555
_reflns_number_total             13643
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         13643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+0.1075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1473
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C26(H26A,H26B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
 C21(H21), C23(H23), C24(H24), C28(H28), C29(H29), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C45(H45), C46(H46), C48(H48), C49(H49)
2.c X=CH2 refined with riding coordinates:
 C10(H10A,H10B), C35(H35A,H35B)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C25(H25A,H25B,H25C), C33(H33A,H33B,
 H33C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 -0.05350(4) 0.09561(3) 0.34654(3) 0.02211(12) Uani 1 1 d . . . . .
O1 O 0.31635(15) 0.28082(11) 0.35821(8) 0.0510(5) Uani 1 1 d . . . . .
O2 O 0.24296(11) 0.30353(8) 0.25566(7) 0.0232(3) Uani 1 1 d . . . . .
O3 O -0.01571(12) 0.05123(8) 0.29277(7) 0.0279(3) Uani 1 1 d . . . . .
O4 O -0.01668(12) 0.08035(9) 0.41324(7) 0.0310(4) Uani 1 1 d . . . . .
N1 N -0.02136(13) 0.18384(9) 0.33175(8) 0.0204(4) Uani 1 1 d . . . . .
N2 N -0.01085(14) 0.37798(9) 0.40117(8) 0.0213(4) Uani 1 1 d . . . . .
C1 C -0.05399(17) 0.24027(11) 0.38124(10) 0.0222(4) Uani 1 1 d . . . . .
H1A H -0.0276 0.2252 0.4265 0.027 Uiso 1 1 calc R . . . .
H1B H -0.1325 0.2440 0.3807 0.027 Uiso 1 1 calc R . . . .
C2 C -0.00695(16) 0.31441(11) 0.36259(9) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.03658(16) 0.43633(12) 0.36876(10) 0.0222(4) Uani 1 1 d . . . . .
H3 H 0.0443 0.4869 0.3848 0.027 Uiso 1 1 calc R . . . .
C4 C 0.07085(16) 0.41022(11) 0.30985(10) 0.0214(4) Uani 1 1 d . . . . .
H4 H 0.1071 0.4387 0.2778 0.026 Uiso 1 1 calc R . . . .
C5 C 0.04197(15) 0.33208(11) 0.30534(9) 0.0187(4) Uani 1 1 d . . . . .
C6 C 0.05780(15) 0.27329(11) 0.25198(9) 0.0183(4) Uani 1 1 d . . . . .
C7 C -0.02624(16) 0.21059(11) 0.26233(9) 0.0200(4) Uani 1 1 d . . . . .
H7A H -0.0981 0.2310 0.2508 0.024 Uiso 1 1 calc R . . . .
H7B H -0.0134 0.1673 0.2323 0.024 Uiso 1 1 calc R . . . .
C8 C -0.05678(17) 0.38242(13) 0.46634(9) 0.0255(5) Uani 1 1 d . . . . .
H8A H -0.0645 0.4358 0.4790 0.038 Uiso 1 1 calc GR . . . .
H8B H -0.0099 0.3565 0.4994 0.038 Uiso 1 1 calc GR . . . .
H8C H -0.1268 0.3579 0.4643 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.17045(16) 0.24303(12) 0.25864(9) 0.0211(4) Uani 1 1 d . . . . .
C10 C 0.20389(17) 0.17231(12) 0.26276(10) 0.0258(5) Uani 1 1 d . . . . .
H10A H 0.2779 0.1616 0.2638 0.031 Uiso 1 1 calc R . . . .
H10B H 0.1540 0.1320 0.2647 0.031 Uiso 1 1 calc R . . . .
C11 C 0.30923(18) 0.31926(13) 0.30953(11) 0.0290(5) Uani 1 1 d . . . . .
C12 C 0.36899(19) 0.39068(13) 0.29838(12) 0.0353(6) Uani 1 1 d . . . . .
H12A H 0.4176 0.4007 0.3369 0.053 Uiso 1 1 calc GR . . . .
H12B H 0.3188 0.4330 0.2924 0.053 Uiso 1 1 calc GR . . . .
H12C H 0.4099 0.3854 0.2584 0.053 Uiso 1 1 calc GR . . . .
C13 C 0.03358(16) 0.30343(11) 0.18101(9) 0.0202(4) Uani 1 1 d . . . . .
C14 C -0.04388(17) 0.35826(13) 0.16929(10) 0.0262(5) Uani 1 1 d . . . . .
H14 H -0.0762 0.3815 0.2058 0.031 Uiso 1 1 calc R . . . .
C15 C -0.07514(18) 0.37980(13) 0.10490(10) 0.0301(5) Uani 1 1 d . . . . .
H15 H -0.1302 0.4162 0.0975 0.036 Uiso 1 1 calc R . . . .
C16 C -0.02583(19) 0.34810(13) 0.05150(11) 0.0309(5) Uani 1 1 d . . . . .
H16 H -0.0461 0.3632 0.0074 0.037 Uiso 1 1 calc R . . . .
C17 C 0.0528(2) 0.29463(13) 0.06266(11) 0.0328(5) Uani 1 1 d . . . . .
H17 H 0.0875 0.2733 0.0262 0.039 Uiso 1 1 calc R . . . .
C18 C 0.08140(18) 0.27171(12) 0.12672(10) 0.0270(5) Uani 1 1 d . . . . .
H18 H 0.1345 0.2338 0.1337 0.032 Uiso 1 1 calc R . . . .
C19 C -0.19290(16) 0.08848(11) 0.34482(9) 0.0197(4) Uani 1 1 d . . . . .
C20 C -0.24892(16) 0.06198(12) 0.28871(10) 0.0227(4) Uani 1 1 d . . . . .
H20 H -0.2122 0.0483 0.2503 0.027 Uiso 1 1 calc R . . . .
C21 C -0.35848(17) 0.05547(12) 0.28859(10) 0.0271(5) Uani 1 1 d . . . . .
H21 H -0.3967 0.0378 0.2497 0.033 Uiso 1 1 calc R . . . .
C22 C -0.41330(18) 0.07436(13) 0.34428(11) 0.0296(5) Uani 1 1 d . . . . .
C23 C -0.35546(18) 0.09998(13) 0.40063(11) 0.0324(5) Uani 1 1 d . . . . .
H23 H -0.3920 0.1126 0.4393 0.039 Uiso 1 1 calc R . . . .
C24 C -0.24629(18) 0.10740(12) 0.40146(10) 0.0271(5) Uani 1 1 d . . . . .
H24 H -0.2080 0.1252 0.4402 0.033 Uiso 1 1 calc R . . . .
C25 C -0.53251(19) 0.06780(16) 0.34414(14) 0.0483(7) Uani 1 1 d . . . . .
H25A H -0.5600 0.0511 0.3002 0.072 Uiso 1 1 calc GR . . . .
H25B H -0.5631 0.1174 0.3545 0.072 Uiso 1 1 calc GR . . . .
H25C H -0.5521 0.0307 0.3777 0.072 Uiso 1 1 calc GR . . . .
S2 S 0.72144(4) 0.08548(3) 0.06169(3) 0.02108(12) Uani 1 1 d . . . . .
O5 O 0.36023(14) 0.27924(10) 0.04593(8) 0.0433(5) Uani 1 1 d . . . . .
O6 O 0.42803(11) 0.29808(8) 0.15052(7) 0.0232(3) Uani 1 1 d . . . . .
O7 O 0.68559(11) 0.04191(8) 0.11649(7) 0.0271(3) Uani 1 1 d . . . . .
O8 O 0.68330(12) 0.06784(9) -0.00448(7) 0.0307(4) Uani 1 1 d . . . . .
N3 N 0.68791(13) 0.17363(9) 0.07529(8) 0.0190(4) Uani 1 1 d . . . . .
N4 N 0.67863(14) 0.36660(10) 0.00303(8) 0.0221(4) Uani 1 1 d . . . . .
C26 C 0.71987(17) 0.22882(11) 0.02448(10) 0.0221(4) Uani 1 1 d . . . . .
H26A H 0.6917 0.2131 -0.0202 0.027 Uiso 1 1 calc R . . . .
H26B H 0.7984 0.2318 0.0239 0.027 Uiso 1 1 calc R . . . .
C27 C 0.67492(16) 0.30366(11) 0.04272(9) 0.0191(4) Uani 1 1 d . . . . .
C28 C 0.63242(17) 0.42575(12) 0.03550(10) 0.0243(5) Uani 1 1 d . . . . .
H28 H 0.6239 0.4760 0.0188 0.029 Uiso 1 1 calc R . . . .
C29 C 0.60063(16) 0.40072(11) 0.09565(10) 0.0222(4) Uani 1 1 d . . . . .
H29 H 0.5663 0.4299 0.1280 0.027 Uiso 1 1 calc R . . . .
C30 C 0.62869(16) 0.32268(11) 0.10050(9) 0.0186(4) Uani 1 1 d . . . . .
C31 C 0.61313(15) 0.26519(11) 0.15475(9) 0.0177(4) Uani 1 1 d . . . . .
C32 C 0.69490(15) 0.20151(11) 0.14427(9) 0.0191(4) Uani 1 1 d . . . . .
H32A H 0.7675 0.2211 0.1549 0.023 Uiso 1 1 calc R . . . .
H32B H 0.6818 0.1589 0.1750 0.023 Uiso 1 1 calc R . . . .
C33 C 0.72048(18) 0.36904(13) -0.06281(10) 0.0287(5) Uani 1 1 d . . . . .
H33A H 0.7931 0.3488 -0.0609 0.043 Uiso 1 1 calc GR . . . .
H33B H 0.7212 0.4217 -0.0786 0.043 Uiso 1 1 calc GR . . . .
H33C H 0.6754 0.3383 -0.0934 0.043 Uiso 1 1 calc GR . . . .
C34 C 0.49943(16) 0.23668(12) 0.14832(9) 0.0195(4) Uani 1 1 d . . . . .
C35 C 0.46420(17) 0.16650(12) 0.14549(10) 0.0271(5) Uani 1 1 d . . . . .
H35A H 0.3899 0.1568 0.1449 0.033 Uiso 1 1 calc R . . . .
H35B H 0.5130 0.1254 0.1440 0.033 Uiso 1 1 calc R . . . .
C36 C 0.36692(17) 0.31725(13) 0.09498(11) 0.0278(5) Uani 1 1 d . . . . .
C37 C 0.31226(19) 0.39105(13) 0.10578(12) 0.0346(6) Uani 1 1 d . . . . .
H37A H 0.2653 0.4029 0.0669 0.052 Uiso 1 1 calc GR . . . .
H37B H 0.3655 0.4314 0.1122 0.052 Uiso 1 1 calc GR . . . .
H37C H 0.2701 0.3874 0.1454 0.052 Uiso 1 1 calc GR . . . .
C38 C 0.63672(16) 0.29678(11) 0.22530(9) 0.0186(4) Uani 1 1 d . . . . .
C39 C 0.70727(17) 0.35598(12) 0.23613(10) 0.0244(5) Uani 1 1 d . . . . .
H39 H 0.7376 0.3800 0.1993 0.029 Uiso 1 1 calc R . . . .
C40 C 0.73460(18) 0.38098(13) 0.30021(10) 0.0280(5) Uani 1 1 d . . . . .
H40 H 0.7848 0.4209 0.3070 0.034 Uiso 1 1 calc R . . . .
C41 C 0.68875(18) 0.34778(13) 0.35389(10) 0.0285(5) Uani 1 1 d . . . . .
H41 H 0.7065 0.3653 0.3977 0.034 Uiso 1 1 calc R . . . .
C42 C 0.61717(19) 0.28919(14) 0.34391(10) 0.0330(5) Uani 1 1 d . . . . .
H42 H 0.5850 0.2665 0.3808 0.040 Uiso 1 1 calc R . . . .
C43 C 0.59199(18) 0.26326(12) 0.28003(10) 0.0269(5) Uani 1 1 d . . . . .
H43 H 0.5437 0.2222 0.2735 0.032 Uiso 1 1 calc R . . . .
C44 C 0.86102(15) 0.08134(11) 0.06307(9) 0.0192(4) Uani 1 1 d . . . . .
C45 C 0.91365(18) 0.10013(12) 0.00574(10) 0.0264(5) Uani 1 1 d . . . . .
H45 H 0.8746 0.1124 -0.0344 0.032 Uiso 1 1 calc R . . . .
C46 C 1.02328(19) 0.10051(13) 0.00856(12) 0.0325(5) Uani 1 1 d . . . . .
H46 H 1.0596 0.1127 -0.0303 0.039 Uiso 1 1 calc R . . . .
C47 C 1.08196(17) 0.08347(12) 0.06706(12) 0.0298(5) Uani 1 1 d . . . . .
C48 C 1.02771(17) 0.06436(12) 0.12275(11) 0.0272(5) Uani 1 1 d . . . . .
H48 H 1.0668 0.0520 0.1629 0.033 Uiso 1 1 calc R . . . .
C49 C 0.91798(16) 0.06284(11) 0.12134(10) 0.0227(4) Uani 1 1 d . . . . .
H49 H 0.8819 0.0492 0.1600 0.027 Uiso 1 1 calc R . . . .
C50 C 1.20146(18) 0.08644(15) 0.06953(14) 0.0466(7) Uani 1 1 d . . . . .
H50A H 1.2291 0.0759 0.1150 0.070 Uiso 1 1 calc GR . . . .
H50B H 1.2247 0.1371 0.0561 0.070 Uiso 1 1 calc GR . . . .
H50C H 1.2286 0.0483 0.0392 0.070 Uiso 1 1 calc GR . . . .


_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 1.4342(15) . ?
S1 O4 1.4245(14) . ?
S1 N1 1.6356(17) . ?
S1 C19 1.757(2) . ?
O1 C11 1.190(3) . ?
O2 C9 1.405(2) . ?
O2 C11 1.364(2) . ?
N1 C1 1.479(3) . ?
N1 C7 1.473(2) . ?
N2 C2 1.364(2) . ?
N2 C3 1.369(3) . ?
N2 C8 1.461(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.488(3) . ?
C2 C5 1.368(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.361(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(3) . ?
C5 C6 1.511(3) . ?
C6 C7 1.549(3) . ?
C6 C9 1.514(3) . ?
C6 C13 1.540(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.315(3) . ?
C10 H10A 0.9500 . ?
C10 H10B 0.9500 . ?
C11 C12 1.487(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.384(3) . ?
C13 C18 1.390(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 C24 1.391(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 C23 1.393(3) . ?
C22 C25 1.505(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
S2 O7 1.4338(15) . ?
S2 O8 1.4279(14) . ?
S2 N3 1.6343(16) . ?
S2 C44 1.757(2) . ?
O5 C36 1.192(3) . ?
O6 C34 1.407(2) . ?
O6 C36 1.368(2) . ?
N3 C26 1.480(3) . ?
N3 C32 1.471(2) . ?
N4 C27 1.368(2) . ?
N4 C28 1.373(3) . ?
N4 C33 1.450(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.486(3) . ?
C27 C30 1.367(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.366(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.420(3) . ?
C30 C31 1.508(3) . ?
C31 C32 1.543(3) . ?
C31 C34 1.516(3) . ?
C31 C38 1.540(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.313(3) . ?
C35 H35A 0.9500 . ?
C35 H35B 0.9500 . ?
C36 C37 1.490(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.379(3) . ?
C38 C43 1.392(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(3) . ?
C44 C49 1.383(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(3) . ?
C47 C48 1.382(3) . ?
C47 C50 1.503(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(3) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 N1 106.59(9) . . ?
O3 S1 C19 108.27(9) . . ?
O4 S1 O3 120.26(10) . . ?
O4 S1 N1 106.17(9) . . ?
O4 S1 C19 106.50(9) . . ?
N1 S1 C19 108.64(9) . . ?
C11 O2 C9 119.54(16) . . ?
C1 N1 S1 115.83(13) . . ?
C7 N1 S1 118.48(13) . . ?
C7 N1 C1 115.10(15) . . ?
C2 N2 C3 108.39(17) . . ?
C2 N2 C8 125.57(18) . . ?
C3 N2 C8 126.03(17) . . ?
N1 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
N1 C1 C2 106.98(16) . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
N2 C2 C1 123.35(18) . . ?
N2 C2 C5 108.85(18) . . ?
C5 C2 C1 127.75(18) . . ?
N2 C3 H3 125.5 . . ?
C4 C3 N2 109.00(18) . . ?
C4 C3 H3 125.5 . . ?
C3 C4 H4 126.5 . . ?
C3 C4 C5 106.91(18) . . ?
C5 C4 H4 126.5 . . ?
C2 C5 C4 106.83(17) . . ?
C2 C5 C6 121.54(18) . . ?
C4 C5 C6 131.63(18) . . ?
C5 C6 C7 106.12(16) . . ?
C5 C6 C9 109.45(16) . . ?
C5 C6 C13 113.35(16) . . ?
C9 C6 C7 112.33(16) . . ?
C9 C6 C13 110.22(16) . . ?
C13 C6 C7 105.31(15) . . ?
N1 C7 C6 110.96(15) . . ?
N1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 C6 109.68(16) . . ?
C10 C9 O2 120.87(19) . . ?
C10 C9 C6 129.33(19) . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
O1 C11 O2 123.9(2) . . ?
O1 C11 C12 125.9(2) . . ?
O2 C11 C12 110.22(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C6 120.29(18) . . ?
C14 C13 C18 118.31(19) . . ?
C18 C13 C6 121.14(18) . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.9(2) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 S1 120.60(15) . . ?
C20 C19 C24 120.16(19) . . ?
C24 C19 S1 119.21(15) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.87(19) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 120.9(2) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 118.4(2) . . ?
C21 C22 C25 121.0(2) . . ?
C23 C22 C25 120.6(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 H24 120.4 . . ?
C23 C24 C19 119.2(2) . . ?
C23 C24 H24 120.4 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O7 S2 N3 106.58(9) . . ?
O7 S2 C44 108.50(9) . . ?
O8 S2 O7 119.80(9) . . ?
O8 S2 N3 106.54(9) . . ?
O8 S2 C44 107.25(9) . . ?
N3 S2 C44 107.62(9) . . ?
C36 O6 C34 119.88(16) . . ?
C26 N3 S2 115.22(13) . . ?
C32 N3 S2 118.07(12) . . ?
C32 N3 C26 115.30(15) . . ?
C27 N4 C28 107.98(17) . . ?
C27 N4 C33 125.59(17) . . ?
C28 N4 C33 126.39(17) . . ?
N3 C26 H26A 110.3 . . ?
N3 C26 H26B 110.3 . . ?
N3 C26 C27 106.94(16) . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
N4 C27 C26 123.30(18) . . ?
C30 C27 N4 109.06(17) . . ?
C30 C27 C26 127.58(18) . . ?
N4 C28 H28 125.5 . . ?
C29 C28 N4 109.03(18) . . ?
C29 C28 H28 125.5 . . ?
C28 C29 H29 126.6 . . ?
C28 C29 C30 106.86(18) . . ?
C30 C29 H29 126.6 . . ?
C27 C30 C29 107.04(17) . . ?
C27 C30 C31 121.81(18) . . ?
C29 C30 C31 131.13(18) . . ?
C30 C31 C32 106.11(16) . . ?
C30 C31 C34 108.38(15) . . ?
C30 C31 C38 113.53(16) . . ?
C34 C31 C32 112.39(16) . . ?
C34 C31 C38 109.71(16) . . ?
C38 C31 C32 106.75(15) . . ?
N3 C32 C31 111.19(15) . . ?
N3 C32 H32A 109.4 . . ?
N3 C32 H32B 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 C34 C31 110.16(16) . . ?
C35 C34 O6 120.59(19) . . ?
C35 C34 C31 129.10(19) . . ?
C34 C35 H35A 120.0 . . ?
C34 C35 H35B 120.0 . . ?
H35A C35 H35B 120.0 . . ?
O5 C36 O6 123.6(2) . . ?
O5 C36 C37 126.5(2) . . ?
O6 C36 C37 109.93(18) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C31 120.81(18) . . ?
C39 C38 C43 118.47(18) . . ?
C43 C38 C31 120.61(18) . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 120.9(2) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 119.9(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.9(2) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.6 . . ?
C42 C43 C38 120.8(2) . . ?
C42 C43 H43 119.6 . . ?
C45 C44 S2 119.37(15) . . ?
C49 C44 S2 119.99(15) . . ?
C49 C44 C45 120.58(19) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.7(2) . . ?
C46 C45 H45 120.6 . . ?
C45 C46 H46 119.2 . . ?
C45 C46 C47 121.5(2) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C50 120.6(2) . . ?
C48 C47 C46 118.4(2) . . ?
C48 C47 C50 120.9(2) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.4(2) . . ?
C49 C48 H48 119.3 . . ?
C44 C49 H49 120.3 . . ?
C48 C49 C44 119.33(19) . . ?
C48 C49 H49 120.3 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
S1 N1 C1 C2 173.81(13) . . . . ?
S1 N1 C7 C6 -149.38(14) . . . . ?
S1 C19 C20 C21 178.88(16) . . . . ?
S1 C19 C24 C23 -178.39(17) . . . . ?
O3 S1 N1 C1 179.44(14) . . . . ?
O3 S1 N1 C7 36.43(17) . . . . ?
O3 S1 C19 C20 -16.24(19) . . . . ?
O3 S1 C19 C24 161.60(16) . . . . ?
O4 S1 N1 C1 -51.22(16) . . . . ?
O4 S1 N1 C7 165.76(15) . . . . ?
O4 S1 C19 C20 -146.88(17) . . . . ?
O4 S1 C19 C24 30.97(19) . . . . ?
N1 S1 C19 C20 99.14(17) . . . . ?
N1 S1 C19 C24 -83.01(18) . . . . ?
N1 C1 C2 N2 -172.75(17) . . . . ?
N1 C1 C2 C5 10.1(3) . . . . ?
N2 C2 C5 C4 1.0(2) . . . . ?
N2 C2 C5 C6 -179.62(17) . . . . ?
N2 C3 C4 C5 0.7(2) . . . . ?
C1 N1 C7 C6 67.3(2) . . . . ?
C1 C2 C5 C4 178.43(19) . . . . ?
C1 C2 C5 C6 -2.1(3) . . . . ?
C2 N2 C3 C4 -0.1(2) . . . . ?
C2 C5 C6 C7 22.2(2) . . . . ?
C2 C5 C6 C9 -99.2(2) . . . . ?
C2 C5 C6 C13 137.30(19) . . . . ?
C3 N2 C2 C1 -178.14(18) . . . . ?
C3 N2 C2 C5 -0.5(2) . . . . ?
C3 C4 C5 C2 -1.0(2) . . . . ?
C3 C4 C5 C6 179.6(2) . . . . ?
C4 C5 C6 C7 -158.6(2) . . . . ?
C4 C5 C6 C9 80.0(3) . . . . ?
C4 C5 C6 C13 -43.4(3) . . . . ?
C5 C6 C7 N1 -51.9(2) . . . . ?
C5 C6 C9 O2 -56.3(2) . . . . ?
C5 C6 C9 C10 127.6(2) . . . . ?
C5 C6 C13 C14 -32.0(3) . . . . ?
C5 C6 C13 C18 153.91(19) . . . . ?
C6 C13 C14 C15 -172.63(19) . . . . ?
C6 C13 C18 C17 174.5(2) . . . . ?
C7 N1 C1 C2 -41.9(2) . . . . ?
C7 C6 C9 O2 -173.94(15) . . . . ?
C7 C6 C9 C10 10.0(3) . . . . ?
C7 C6 C13 C14 83.6(2) . . . . ?
C7 C6 C13 C18 -90.5(2) . . . . ?
C8 N2 C2 C1 2.5(3) . . . . ?
C8 N2 C2 C5 -179.84(18) . . . . ?
C8 N2 C3 C4 179.17(18) . . . . ?
C9 O2 C11 O1 6.5(3) . . . . ?
C9 O2 C11 C12 -173.02(18) . . . . ?
C9 C6 C7 N1 67.7(2) . . . . ?
C9 C6 C13 C14 -155.08(19) . . . . ?
C9 C6 C13 C18 30.9(3) . . . . ?
C11 O2 C9 C6 116.59(19) . . . . ?
C11 O2 C9 C10 -66.9(3) . . . . ?
C13 C6 C7 N1 -172.34(16) . . . . ?
C13 C6 C9 O2 68.97(19) . . . . ?
C13 C6 C9 C10 -107.1(2) . . . . ?
C13 C14 C15 C16 -2.3(3) . . . . ?
C14 C13 C18 C17 0.4(3) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C13 -1.6(3) . . . . ?
C18 C13 C14 C15 1.6(3) . . . . ?
C19 S1 N1 C1 62.97(16) . . . . ?
C19 S1 N1 C7 -80.04(16) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C20 C19 C24 C23 -0.5(3) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C20 C21 C22 C25 179.6(2) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C22 C23 C24 C19 -0.3(3) . . . . ?
C24 C19 C20 C21 1.1(3) . . . . ?
C25 C22 C23 C24 -179.1(2) . . . . ?
S2 N3 C26 C27 175.50(13) . . . . ?
S2 N3 C32 C31 -151.31(14) . . . . ?
S2 C44 C45 C46 176.63(16) . . . . ?
S2 C44 C49 C48 -176.05(16) . . . . ?
O7 S2 N3 C26 178.90(13) . . . . ?
O7 S2 N3 C32 37.03(16) . . . . ?
O7 S2 C44 C45 161.83(16) . . . . ?
O7 S2 C44 C49 -20.96(19) . . . . ?
O8 S2 N3 C26 -52.10(16) . . . . ?
O8 S2 N3 C32 166.04(14) . . . . ?
O8 S2 C44 C45 31.09(19) . . . . ?
O8 S2 C44 C49 -151.71(16) . . . . ?
N3 S2 C44 C45 -83.21(17) . . . . ?
N3 S2 C44 C49 94.00(17) . . . . ?
N3 C26 C27 N4 -172.71(17) . . . . ?
N3 C26 C27 C30 10.3(3) . . . . ?
N4 C27 C30 C29 1.2(2) . . . . ?
N4 C27 C30 C31 -179.98(17) . . . . ?
N4 C28 C29 C30 0.1(2) . . . . ?
C26 N3 C32 C31 66.9(2) . . . . ?
C26 C27 C30 C29 178.53(19) . . . . ?
C26 C27 C30 C31 -2.6(3) . . . . ?
C27 N4 C28 C29 0.6(2) . . . . ?
C27 C30 C31 C32 22.4(2) . . . . ?
C27 C30 C31 C34 -98.5(2) . . . . ?
C27 C30 C31 C38 139.36(19) . . . . ?
C28 N4 C27 C26 -178.62(18) . . . . ?
C28 N4 C27 C30 -1.1(2) . . . . ?
C28 C29 C30 C27 -0.8(2) . . . . ?
C28 C29 C30 C31 -179.5(2) . . . . ?
C29 C30 C31 C32 -159.1(2) . . . . ?
C29 C30 C31 C34 80.0(2) . . . . ?
C29 C30 C31 C38 -42.1(3) . . . . ?
C30 C31 C32 N3 -51.6(2) . . . . ?
C30 C31 C34 O6 -56.21(19) . . . . ?
C30 C31 C34 C35 128.3(2) . . . . ?
C30 C31 C38 C39 -27.0(3) . . . . ?
C30 C31 C38 C43 156.81(19) . . . . ?
C31 C38 C39 C40 -175.30(19) . . . . ?
C31 C38 C43 C42 176.80(19) . . . . ?
C32 N3 C26 C27 -41.6(2) . . . . ?
C32 C31 C34 O6 -173.15(14) . . . . ?
C32 C31 C34 C35 11.3(3) . . . . ?
C32 C31 C38 C39 89.6(2) . . . . ?
C32 C31 C38 C43 -86.6(2) . . . . ?
C33 N4 C27 C26 3.6(3) . . . . ?
C33 N4 C27 C30 -178.96(19) . . . . ?
C33 N4 C28 C29 178.43(19) . . . . ?
C34 O6 C36 O5 9.6(3) . . . . ?
C34 O6 C36 C37 -170.34(18) . . . . ?
C34 C31 C32 N3 66.6(2) . . . . ?
C34 C31 C38 C39 -148.38(19) . . . . ?
C34 C31 C38 C43 35.4(2) . . . . ?
C36 O6 C34 C31 112.19(19) . . . . ?
C36 O6 C34 C35 -71.9(2) . . . . ?
C38 C31 C32 N3 -173.04(15) . . . . ?
C38 C31 C34 O6 68.26(19) . . . . ?
C38 C31 C34 C35 -107.3(2) . . . . ?
C38 C39 C40 C41 -1.7(3) . . . . ?
C39 C38 C43 C42 0.5(3) . . . . ?
C39 C40 C41 C42 0.9(3) . . . . ?
C40 C41 C42 C43 0.5(4) . . . . ?
C41 C42 C43 C38 -1.3(3) . . . . ?
C43 C38 C39 C40 1.0(3) . . . . ?
C44 S2 N3 C26 62.67(15) . . . . ?
C44 S2 N3 C32 -79.20(16) . . . . ?
C44 C45 C46 C47 -0.7(3) . . . . ?
C45 C44 C49 C48 1.1(3) . . . . ?
C45 C46 C47 C48 1.3(3) . . . . ?
C45 C46 C47 C50 -178.2(2) . . . . ?
C46 C47 C48 C49 -0.8(3) . . . . ?
C47 C48 C49 C44 -0.5(3) . . . . ?
C49 C44 C45 C46 -0.6(3) . . . . ?
C50 C47 C48 C49 178.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dm15482
_database_code_depnum_ccdc_archive 'CCDC 1406576'
_audit_update_record             
;
2015-06-13 deposited with the CCDC.
2015-07-24 downloaded from the CCDC.
;
_audit_creation_date             2015-06-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C31 H29 N2 O6 S2)'
_chemical_formula_sum            'C62 H58 N4 O12 S4'
_chemical_formula_weight         1179.36
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.1593(16)
_cell_length_b                   10.1358(9)
_cell_length_c                   15.6691(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.647(2)
_cell_angle_gamma                90
_cell_volume                     2882.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3798
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0521 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.9264.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28610
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.684
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4377
_reflns_number_total             8867
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         8867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²+0.1459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1590
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C22(H22), C23(H23), C26(H26), C27(H27), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.64137(3) -0.02849(5) -0.07023(3) 0.04627(15) Uani 1 1 d . . . . .
S2 S 0.91279(3) -0.24304(7) -0.09182(4) 0.06181(19) Uani 1 1 d . . . . .
O1 O 0.56346(9) -0.01937(16) -0.08199(10) 0.0625(4) Uani 1 1 d . . . . .
O2 O 0.68859(10) 0.02513(16) -0.13211(10) 0.0611(4) Uani 1 1 d . . . . .
O3 O 0.89289(10) -0.27652(18) -0.00761(11) 0.0677(5) Uani 1 1 d . . . . .
O4 O 0.97558(9) -0.3009(2) -0.12906(13) 0.0863(6) Uani 1 1 d . . . . .
O5 O 0.78577(11) -0.5818(2) -0.00197(16) 0.0900(6) Uani 1 1 d . . . . .
O6 O 0.69728(10) -0.49343(16) 0.07538(10) 0.0636(5) Uani 1 1 d . . . . .
N1 N 0.66113(9) -0.18642(16) -0.06358(10) 0.0420(4) Uani 1 1 d . . . . .
N2 N 0.84246(10) -0.2826(2) -0.15713(12) 0.0574(5) Uani 1 1 d . . . . .
C1 C 0.61757(12) -0.2621(2) -0.00199(13) 0.0458(5) Uani 1 1 d . . . . .
H1A H 0.5689 -0.2234 0.0012 0.055 Uiso 1 1 calc R . . . .
H1B H 0.6412 -0.2560 0.0542 0.055 Uiso 1 1 calc R . . . .
C2 C 0.61037(11) -0.4033(2) -0.02651(12) 0.0420(5) Uani 1 1 d . . . . .
C3 C 0.55725(11) -0.4558(2) -0.08997(12) 0.0418(5) Uani 1 1 d . . . . .
C4 C 0.50714(12) -0.3919(2) -0.14344(13) 0.0507(5) Uani 1 1 d . . . . .
H4 H 0.5041 -0.3003 -0.1439 0.061 Uiso 1 1 calc R . . . .
C5 C 0.46134(13) -0.4674(3) -0.19647(14) 0.0611(6) Uani 1 1 d . . . . .
H5 H 0.4267 -0.4261 -0.2323 0.073 Uiso 1 1 calc R . . . .
C6 C 0.46670(14) -0.6026(3) -0.19649(15) 0.0643(7) Uani 1 1 d . . . . .
H6 H 0.4358 -0.6515 -0.2328 0.077 Uiso 1 1 calc R . . . .
C7 C 0.51676(14) -0.6674(2) -0.14386(14) 0.0573(6) Uani 1 1 d . . . . .
H7 H 0.5200 -0.7589 -0.1445 0.069 Uiso 1 1 calc R . . . .
C8 C 0.56231(12) -0.5932(2) -0.08991(13) 0.0461(5) Uani 1 1 d . . . . .
C9 C 0.62056(14) -0.6349(2) -0.02610(14) 0.0527(6) Uani 1 1 d . . . . .
H9 H 0.6364 -0.7194 -0.0115 0.063 Uiso 1 1 calc R . . . .
C10 C 0.64653(13) -0.5056(2) 0.00790(13) 0.0487(5) Uani 1 1 d . . . . .
C11 C 0.76742(16) -0.5370(3) 0.0632(2) 0.0665(7) Uani 1 1 d . . . . .
C12 C 0.8146(2) -0.5168(3) 0.1406(2) 0.1029(12) Uani 1 1 d . . . . .
H12A H 0.8317 -0.4272 0.1424 0.154 Uiso 1 1 calc GR . . . .
H12B H 0.8561 -0.5754 0.1393 0.154 Uiso 1 1 calc GR . . . .
H12C H 0.7867 -0.5348 0.1904 0.154 Uiso 1 1 calc GR . . . .
C13 C 0.74053(11) -0.2170(2) -0.05936(13) 0.0448(5) Uani 1 1 d . . . . .
H13A H 0.7496 -0.2868 -0.0180 0.054 Uiso 1 1 calc R . . . .
H13B H 0.7676 -0.1396 -0.0401 0.054 Uiso 1 1 calc R . . . .
C14 C 0.76770(11) -0.2591(2) -0.14362(13) 0.0448(5) Uani 1 1 d . . . . .
C15 C 0.73159(14) -0.2869(2) -0.21780(14) 0.0580(6) Uani 1 1 d . . . . .
H15 H 0.6809 -0.2821 -0.2272 0.070 Uiso 1 1 calc R . . . .
C16 C 0.78349(16) -0.3246(3) -0.27905(16) 0.0675(7) Uani 1 1 d . . . . .
H16 H 0.7726 -0.3486 -0.3353 0.081 Uiso 1 1 calc R . . . .
C17 C 0.85015(15) -0.3197(3) -0.24255(16) 0.0674(7) Uani 1 1 d . . . . .
H17 H 0.8942 -0.3378 -0.2689 0.081 Uiso 1 1 calc R . . . .
C18 C 0.66620(11) 0.03881(19) 0.03016(13) 0.0435(5) Uani 1 1 d . . . . .
C19 C 0.61836(12) 0.0308(2) 0.09724(15) 0.0524(5) Uani 1 1 d . . . . .
H19 H 0.5715 -0.0047 0.0889 0.063 Uiso 1 1 calc R . . . .
C20 C 0.64124(14) 0.0761(2) 0.17645(16) 0.0608(6) Uani 1 1 d . . . . .
H20 H 0.6092 0.0707 0.2216 0.073 Uiso 1 1 calc R . . . .
C21 C 0.71044(15) 0.1292(2) 0.19075(15) 0.0593(6) Uani 1 1 d . . . . .
C22 C 0.75672(13) 0.1387(2) 0.12228(15) 0.0544(6) Uani 1 1 d . . . . .
H22 H 0.8033 0.1754 0.1305 0.065 Uiso 1 1 calc R . . . .
C23 C 0.73515(12) 0.0948(2) 0.04218(14) 0.0474(5) Uani 1 1 d . . . . .
H23 H 0.7666 0.1028 -0.0033 0.057 Uiso 1 1 calc R . . . .
C24 C 0.73526(19) 0.1732(3) 0.27939(17) 0.0913(10) Uani 1 1 d . . . . .
H24A H 0.7033 0.2418 0.2986 0.137 Uiso 1 1 calc GR . . . .
H24B H 0.7848 0.2060 0.2779 0.137 Uiso 1 1 calc GR . . . .
H24C H 0.7334 0.0997 0.3179 0.137 Uiso 1 1 calc GR . . . .
C25 C 0.91996(12) -0.0713(3) -0.09880(15) 0.0564(6) Uani 1 1 d . . . . .
C26 C 0.90973(13) 0.0069(3) -0.02820(16) 0.0584(6) Uani 1 1 d . . . . .
H26 H 0.8974 -0.0311 0.0235 0.070 Uiso 1 1 calc R . . . .
C27 C 0.91780(14) 0.1411(3) -0.03459(18) 0.0669(7) Uani 1 1 d . . . . .
H27 H 0.9117 0.1929 0.0137 0.080 Uiso 1 1 calc R . . . .
C28 C 0.93461(13) 0.2013(3) -0.1100(2) 0.0711(7) Uani 1 1 d . . . . .
C29 C 0.94421(16) 0.1211(4) -0.1802(2) 0.0830(9) Uani 1 1 d . . . . .
H29 H 0.9558 0.1596 -0.2320 0.100 Uiso 1 1 calc R . . . .
C30 C 0.93713(16) -0.0130(3) -0.17591(17) 0.0745(8) Uani 1 1 d . . . . .
H30 H 0.9437 -0.0647 -0.2241 0.089 Uiso 1 1 calc R . . . .
C31 C 0.94354(18) 0.3485(3) -0.1158(2) 0.0990(10) Uani 1 1 d . . . . .
H31A H 0.9288 0.3884 -0.0634 0.149 Uiso 1 1 calc GR . . . .
H31B H 0.9133 0.3817 -0.1623 0.149 Uiso 1 1 calc GR . . . .
H31C H 0.9942 0.3693 -0.1254 0.149 Uiso 1 1 calc GR . . . .


_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 1.4243(17) . ?
S1 O2 1.4209(16) . ?
S1 N1 1.6430(17) . ?
S1 C18 1.761(2) . ?
S2 O3 1.4193(18) . ?
S2 O4 1.4221(17) . ?
S2 N2 1.662(2) . ?
S2 C25 1.749(3) . ?
O5 C11 1.174(3) . ?
O6 C10 1.388(3) . ?
O6 C11 1.367(3) . ?
N1 C1 1.480(2) . ?
N1 C13 1.475(3) . ?
N2 C14 1.400(3) . ?
N2 C17 1.401(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.486(3) . ?
C2 C3 1.466(3) . ?
C2 C10 1.334(3) . ?
C3 C4 1.381(3) . ?
C3 C8 1.396(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(3) . ?
C8 C9 1.495(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.486(3) . ?
C11 C12 1.480(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.485(3) . ?
C14 C15 1.348(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.417(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.325(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(3) . ?
C18 C23 1.383(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 C22 1.385(3) . ?
C21 C24 1.515(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(3) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.378(3) . ?
C25 C30 1.388(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(4) . ?
C28 C29 1.383(4) . ?
C28 C31 1.504(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.368(4) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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 N1 106.60(9) . . ?
O1 S1 C18 108.56(10) . . ?
O2 S1 O1 120.23(10) . . ?
O2 S1 N1 106.32(9) . . ?
O2 S1 C18 108.49(10) . . ?
N1 S1 C18 105.71(9) . . ?
O3 S2 O4 120.76(13) . . ?
O3 S2 N2 107.64(10) . . ?
O3 S2 C25 108.51(11) . . ?
O4 S2 N2 105.01(11) . . ?
O4 S2 C25 108.82(12) . . ?
N2 S2 C25 104.99(11) . . ?
C11 O6 C10 117.73(19) . . ?
C1 N1 S1 115.25(13) . . ?
C13 N1 S1 114.79(13) . . ?
C13 N1 C1 113.71(16) . . ?
C14 N2 S2 126.64(15) . . ?
C14 N2 C17 108.28(19) . . ?
C17 N2 S2 123.84(17) . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
N1 C1 C2 112.04(16) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C3 C2 C1 125.20(19) . . ?
C10 C2 C1 127.3(2) . . ?
C10 C2 C3 107.36(19) . . ?
C4 C3 C2 130.6(2) . . ?
C4 C3 C8 120.7(2) . . ?
C8 C3 C2 108.67(18) . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.5(2) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.6(2) . . ?
C8 C7 H7 120.7 . . ?
C3 C8 C9 109.12(18) . . ?
C7 C8 C3 120.2(2) . . ?
C7 C8 C9 130.7(2) . . ?
C8 C9 H9 129.2 . . ?
C10 C9 C8 101.65(18) . . ?
C10 C9 H9 129.2 . . ?
O6 C10 C9 123.28(19) . . ?
C2 C10 O6 123.2(2) . . ?
C2 C10 C9 113.2(2) . . ?
O5 C11 O6 122.4(3) . . ?
O5 C11 C12 126.5(3) . . ?
O6 C11 C12 111.1(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.3 . . ?
N1 C13 H13B 109.3 . . ?
N1 C13 C14 111.71(17) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
N2 C14 C13 122.11(19) . . ?
C15 C14 N2 106.49(19) . . ?
C15 C14 C13 131.4(2) . . ?
C14 C15 H15 125.6 . . ?
C14 C15 C16 108.9(2) . . ?
C16 C15 H15 125.6 . . ?
C15 C16 H16 125.8 . . ?
C17 C16 C15 108.4(2) . . ?
C17 C16 H16 125.8 . . ?
N2 C17 H17 126.0 . . ?
C16 C17 N2 107.9(2) . . ?
C16 C17 H17 126.0 . . ?
C19 C18 S1 120.31(17) . . ?
C23 C18 S1 119.23(16) . . ?
C23 C18 C19 120.4(2) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.0(2) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(2) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 118.1(2) . . ?
C20 C21 C24 120.6(2) . . ?
C22 C21 C24 121.2(2) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 H23 120.4 . . ?
C22 C23 C18 119.3(2) . . ?
C22 C23 H23 120.4 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 S2 120.7(2) . . ?
C26 C25 C30 119.5(3) . . ?
C30 C25 S2 119.8(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.0(3) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 117.4(3) . . ?
C27 C28 C31 121.3(3) . . ?
C29 C28 C31 121.2(3) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.0(3) . . ?
C30 C29 H29 119.0 . . ?
C25 C30 H30 120.3 . . ?
C29 C30 C25 119.3(3) . . ?
C29 C30 H30 120.3 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
S1 N1 C1 C2 152.55(15) . . . . ?
S1 N1 C13 C14 -99.93(17) . . . . ?
S1 C18 C19 C20 175.57(18) . . . . ?
S1 C18 C23 C22 -175.24(16) . . . . ?
S2 N2 C14 C13 -12.1(3) . . . . ?
S2 N2 C14 C15 170.13(18) . . . . ?
S2 N2 C17 C16 -170.6(2) . . . . ?
S2 C25 C26 C27 178.05(19) . . . . ?
S2 C25 C30 C29 -178.6(2) . . . . ?
O1 S1 N1 C1 -50.50(16) . . . . ?
O1 S1 N1 C13 174.47(14) . . . . ?
O1 S1 C18 C19 31.1(2) . . . . ?
O1 S1 C18 C23 -151.57(17) . . . . ?
O2 S1 N1 C1 -179.90(14) . . . . ?
O2 S1 N1 C13 45.07(16) . . . . ?
O2 S1 C18 C19 163.33(17) . . . . ?
O2 S1 C18 C23 -19.3(2) . . . . ?
O3 S2 N2 C14 43.5(2) . . . . ?
O3 S2 N2 C17 -150.7(2) . . . . ?
O3 S2 C25 C26 2.5(2) . . . . ?
O3 S2 C25 C30 -178.39(19) . . . . ?
O4 S2 N2 C14 173.4(2) . . . . ?
O4 S2 N2 C17 -20.8(2) . . . . ?
O4 S2 C25 C26 -130.6(2) . . . . ?
O4 S2 C25 C30 48.5(2) . . . . ?
N1 S1 C18 C19 -82.98(18) . . . . ?
N1 S1 C18 C23 94.37(18) . . . . ?
N1 C1 C2 C3 -81.1(2) . . . . ?
N1 C1 C2 C10 103.6(2) . . . . ?
N1 C13 C14 N2 174.52(18) . . . . ?
N1 C13 C14 C15 -8.3(3) . . . . ?
N2 S2 C25 C26 117.38(19) . . . . ?
N2 S2 C25 C30 -63.5(2) . . . . ?
N2 C14 C15 C16 -1.6(3) . . . . ?
C1 N1 C13 C14 124.34(18) . . . . ?
C1 C2 C3 C4 4.5(3) . . . . ?
C1 C2 C3 C8 -174.53(18) . . . . ?
C1 C2 C10 O6 1.1(3) . . . . ?
C1 C2 C10 C9 174.22(19) . . . . ?
C2 C3 C4 C5 -178.2(2) . . . . ?
C2 C3 C8 C7 179.09(18) . . . . ?
C2 C3 C8 C9 -0.7(2) . . . . ?
C3 C2 C10 O6 -174.82(19) . . . . ?
C3 C2 C10 C9 -1.7(2) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C3 C8 C9 C10 -0.2(2) . . . . ?
C4 C3 C8 C7 0.0(3) . . . . ?
C4 C3 C8 C9 -179.84(19) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 C3 -0.4(3) . . . . ?
C6 C7 C8 C9 179.4(2) . . . . ?
C7 C8 C9 C10 180.0(2) . . . . ?
C8 C3 C4 C5 0.7(3) . . . . ?
C8 C9 C10 O6 174.33(19) . . . . ?
C8 C9 C10 C2 1.2(2) . . . . ?
C10 O6 C11 O5 1.1(4) . . . . ?
C10 O6 C11 C12 179.9(2) . . . . ?
C10 C2 C3 C4 -179.5(2) . . . . ?
C10 C2 C3 C8 1.5(2) . . . . ?
C11 O6 C10 C2 -121.8(2) . . . . ?
C11 O6 C10 C9 65.8(3) . . . . ?
C13 N1 C1 C2 -71.9(2) . . . . ?
C13 C14 C15 C16 -179.1(2) . . . . ?
C14 N2 C17 C16 -2.5(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 N2 1.6(3) . . . . ?
C17 N2 C14 C13 -179.7(2) . . . . ?
C17 N2 C14 C15 2.5(3) . . . . ?
C18 S1 N1 C1 64.91(16) . . . . ?
C18 S1 N1 C13 -70.12(15) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C19 C18 C23 C22 2.1(3) . . . . ?
C19 C20 C21 C22 1.3(4) . . . . ?
C19 C20 C21 C24 -177.5(3) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C21 C22 C23 C18 -0.8(3) . . . . ?
C23 C18 C19 C20 -1.7(3) . . . . ?
C24 C21 C22 C23 177.9(2) . . . . ?
C25 S2 N2 C14 -72.0(2) . . . . ?
C25 S2 N2 C17 93.9(2) . . . . ?
C25 C26 C27 C28 1.2(4) . . . . ?
C26 C25 C30 C29 0.5(4) . . . . ?
C26 C27 C28 C29 -0.8(4) . . . . ?
C26 C27 C28 C31 -179.8(2) . . . . ?
C27 C28 C29 C30 0.3(4) . . . . ?
C28 C29 C30 C25 -0.2(4) . . . . ?
C30 C25 C26 C27 -1.0(4) . . . . ?
C31 C28 C29 C30 179.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
