# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

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

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1453314'
_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;
_audit_creation_date             2016-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        7
_chemical_formula_moiety         'C23 H27 N O4 S, C3 H6 O'
_chemical_formula_sum            'C26 H33 N O5 S'
_chemical_formula_weight         471.59
_chemical_absolute_configuration ad
_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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'

_cell_length_a                   7.8163(16)
_cell_length_b                   11.555(2)
_cell_length_c                   26.919(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2431.2(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4760
_cell_measurement_temperature    133.1500
_cell_measurement_theta_max      25.0091
_cell_measurement_theta_min      1.5130
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6282
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_unetI/netI     0.0995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19854
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.51
_diffrn_ambient_temperature      133.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
scan:
	Number of images: 180
	           Slice: -110.0000 - 70.0000
	     Image width: 1.0000
	        Exp time: 30.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.1138
	          2theta: -19.9427
scan:
	Number of images: 150
	           Slice: -110.0000 - 40.0000
	     Image width: 1.0000
	        Exp time: 30.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.1138
	          2theta: -19.9427
scan:
	Number of images: 100
	           Slice: -110.0000 - -10.0000
	     Image width: 1.0000
	        Exp time: 30.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.1138
	          2theta: -19.9427
;
_diffrn_measurement_device       
;
Saturn70 (4x4 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             2482
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.1249
_diffrn_orient_matrix_UB_12      -0.0108
_diffrn_orient_matrix_UB_13      -0.0256
_diffrn_orient_matrix_UB_21      0.0100
_diffrn_orient_matrix_UB_22      -0.0502
_diffrn_orient_matrix_UB_23      0.0698
_diffrn_orient_matrix_UB_31      -0.0068
_diffrn_orient_matrix_UB_32      -0.0301
_diffrn_orient_matrix_UB_33      -0.0207
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3143
_reflns_number_total             4263
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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    
;
????
;
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(18)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4263
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0837
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0899P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2057
_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. 
;
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C15(H15), C16(H16), C20(H20)
3.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4A), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C14(H14)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C)
3.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
S1 S 0.46473(19) 0.36519(12) 0.10185(5) 0.0421(4) Uani 1 d . . . .
O1 O 0.3849(5) 0.2953(4) 0.13875(16) 0.0541(11) Uani 1 d . . . .
O2 O 0.3843(5) 0.3841(4) 0.05486(15) 0.0537(11) Uani 1 d . . . .
O3 O 0.4367(4) 0.8074(3) 0.04525(13) 0.0381(9) Uani 1 d . . . .
H3 H 0.3337 0.7882 0.0485 0.057 Uiso 1 calc . . GR .
O4 O 1.0926(4) 0.7679(4) 0.04311(14) 0.0414(10) Uani 1 d . . . .
H4 H 1.0573 0.7382 0.0166 0.062 Uiso 1 calc . . GR .
N1 N 0.4911(6) 0.4946(4) 0.12669(17) 0.0411(12) Uani 1 d . . . .
C1 C 0.6743(7) 0.3145(5) 0.0921(2) 0.0455(15) Uani 1 d . . . .
C2 C 0.7561(9) 0.3435(5) 0.0485(3) 0.0568(18) Uani 1 d . . . .
H2 H 0.6999 0.3883 0.0238 0.068 Uiso 1 calc . . R .
C3 C 0.9247(10) 0.3052(6) 0.0417(3) 0.072(2) Uani 1 d . . . .
H3A H 0.9835 0.3223 0.0116 0.087 Uiso 1 calc . . R .
C4 C 1.0054(9) 0.2424(7) 0.0786(4) 0.078(3) Uani 1 d . . . .
H4A H 1.1207 0.2187 0.0741 0.093 Uiso 1 calc . . R .
C5 C 0.9220(10) 0.2141(7) 0.1213(3) 0.073(2) Uani 1 d . . . .
H5 H 0.9789 0.1708 0.1464 0.087 Uiso 1 calc . . R .
C6 C 0.7498(8) 0.2494(6) 0.1283(3) 0.0562(17) Uani 1 d . . . .
H6 H 0.6886 0.2284 0.1574 0.067 Uiso 1 calc . . R .
C7 C 0.5520(7) 0.5172(5) 0.17587(19) 0.0376(12) Uani 1 d . . . .
C8 C 0.5509(8) 0.4495(5) 0.2183(2) 0.0482(15) Uani 1 d . . . .
H8 H 0.5098 0.3721 0.2178 0.058 Uiso 1 calc . . R .
C9 C 0.6114(8) 0.4985(6) 0.2606(2) 0.0492(15) Uani 1 d . . . .
H9 H 0.6117 0.4538 0.2903 0.059 Uiso 1 calc . . R .
C10 C 0.6722(8) 0.6105(6) 0.2625(2) 0.0503(16) Uani 1 d . . . .
H10 H 0.7107 0.6415 0.2932 0.060 Uiso 1 calc . . R .
C11 C 0.6777(7) 0.6781(6) 0.2202(2) 0.0458(15) Uani 1 d . . . .
H11 H 0.7208 0.7549 0.2214 0.055 Uiso 1 calc . . R .
C12 C 0.6176(6) 0.6302(5) 0.17523(19) 0.0358(12) Uani 1 d . . . .
C13 C 0.6037(6) 0.6766(4) 0.12500(19) 0.0325(12) Uani 1 d . . . .
C14 C 0.5293(7) 0.5941(5) 0.0976(2) 0.0380(13) Uani 1 d . . . .
H14 H 0.5050 0.6011 0.0632 0.046 Uiso 1 calc . . R .
C15 C 0.6564(6) 0.7980(4) 0.10918(19) 0.0313(12) Uani 1 d . . . .
H15 H 0.6956 0.8392 0.1398 0.038 Uiso 1 calc . . R .
C16 C 0.4953(6) 0.8628(5) 0.09021(18) 0.0346(12) Uani 1 d . . . .
H16 H 0.4034 0.8579 0.1159 0.042 Uiso 1 calc . . R .
C17 C 0.5347(7) 0.9895(4) 0.0799(2) 0.0415(13) Uani 1 d . . . .
H17A H 0.5666 1.0284 0.1113 0.050 Uiso 1 calc . . R .
H17B H 0.4310 1.0279 0.0667 0.050 Uiso 1 calc . . R .
C18 C 0.6803(7) 1.0022(5) 0.0425(2) 0.0417(14) Uani 1 d . . . .
H18A H 0.7096 1.0850 0.0385 0.050 Uiso 1 calc . . R .
H18B H 0.6440 0.9718 0.0098 0.050 Uiso 1 calc . . R .
C19 C 0.8381(7) 0.9350(5) 0.0610(2) 0.0413(14) Uani 1 d . . . .
H19A H 0.9303 0.9422 0.0360 0.050 Uiso 1 calc . . R .
H19B H 0.8793 0.9711 0.0921 0.050 Uiso 1 calc . . R .
C20 C 0.8044(6) 0.8067(5) 0.0706(2) 0.0332(12) Uani 1 d . . . .
H20 H 0.7608 0.7730 0.0389 0.040 Uiso 1 calc . . R .
C21 C 0.9715(7) 0.7421(5) 0.08343(19) 0.0392(13) Uani 1 d . . . .
C22 C 0.9544(8) 0.6111(5) 0.0861(2) 0.0501(15) Uani 1 d . . . .
H22A H 0.8926 0.5832 0.0568 0.075 Uiso 1 calc . . GR .
H22B H 0.8912 0.5898 0.1162 0.075 Uiso 1 calc . . GR .
H22C H 1.0685 0.5760 0.0870 0.075 Uiso 1 calc . . GR .
C23 C 1.0588(7) 0.7884(6) 0.1305(2) 0.0548(17) Uani 1 d . . . .
H23A H 1.1627 0.7434 0.1371 0.082 Uiso 1 calc . . GR .
H23B H 0.9804 0.7813 0.1588 0.082 Uiso 1 calc . . GR .
H23C H 1.0891 0.8699 0.1257 0.082 Uiso 1 calc . . GR .
O5 O 0.8401(8) -0.0285(6) 0.2069(2) 0.0971(19) Uani 1 d . . . U
C24 C 0.9422(12) -0.0652(8) 0.2878(3) 0.096(3) Uani 1 d . . . U
H24A H 0.9689 -0.1418 0.2742 0.144 Uiso 1 calc . . GR .
H24B H 0.8613 -0.0734 0.3154 0.144 Uiso 1 calc . . GR .
H24C H 1.0475 -0.0287 0.2998 0.144 Uiso 1 calc . . GR .
C25 C 0.8652(9) 0.0075(7) 0.2485(3) 0.065(2) Uani 1 d . . . U
C26 C 0.8188(12) 0.1278(7) 0.2619(3) 0.093(3) Uani 1 d . . . U
H26A H 0.9227 0.1750 0.2642 0.139 Uiso 1 calc . . GR .
H26B H 0.7599 0.1281 0.2941 0.139 Uiso 1 calc . . GR .
H26C H 0.7429 0.1600 0.2365 0.139 Uiso 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 1.424(4) . ?
S1 O2 1.429(4) . ?
S1 N1 1.651(5) . ?
S1 C1 1.759(6) . ?
O3 H3 0.8400 . ?
O3 C16 1.444(6) . ?
O4 H4 0.8400 . ?
O4 C21 1.471(6) . ?
N1 C7 1.431(7) . ?
N1 C14 1.422(7) . ?
C1 C2 1.376(8) . ?
C1 C6 1.366(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(10) . ?
C3 H3A 0.9500 . ?
C3 C4 1.383(11) . ?
C4 H4A 0.9500 . ?
C4 C5 1.361(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.419(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(8) . ?
C7 C12 1.403(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.357(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.412(8) . ?
C12 C13 1.459(7) . ?
C13 C14 1.338(7) . ?
C13 C15 1.523(7) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.551(7) . ?
C15 C20 1.558(7) . ?
C16 H16 1.0000 . ?
C16 C17 1.521(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.526(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.539(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.528(7) . ?
C20 H20 1.0000 . ?
C20 C21 1.543(8) . ?
C21 C22 1.521(8) . ?
C21 C23 1.536(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O5 C25 1.210(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C25 1.479(11) . ?
C25 C26 1.482(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
O1 S1 O2 120.7(3) . . ?
O1 S1 N1 106.6(2) . . ?
O1 S1 C1 108.9(3) . . ?
O2 S1 N1 106.0(2) . . ?
O2 S1 C1 109.1(3) . . ?
N1 S1 C1 104.2(3) . . ?
C16 O3 H3 109.5 . . ?
C21 O4 H4 109.5 . . ?
C7 N1 S1 125.5(4) . . ?
C14 N1 S1 122.4(4) . . ?
C14 N1 C7 107.0(4) . . ?
C2 C1 S1 118.6(5) . . ?
C6 C1 S1 118.6(5) . . ?
C6 C1 C2 122.8(6) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(7) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 C3 121.0(7) . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(8) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 118.3(7) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C8 C7 N1 131.2(5) . . ?
C8 C7 C12 122.6(5) . . ?
C12 C7 N1 106.2(4) . . ?
C7 C8 H8 121.5 . . ?
C9 C8 C7 117.0(6) . . ?
C9 C8 H8 121.5 . . ?
C8 C9 H9 118.6 . . ?
C8 C9 C10 122.8(6) . . ?
C10 C9 H9 118.6 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(6) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.3(6) . . ?
C12 C11 H11 120.8 . . ?
C7 C12 C11 118.4(5) . . ?
C7 C12 C13 109.1(5) . . ?
C11 C12 C13 132.5(5) . . ?
C12 C13 C15 125.3(5) . . ?
C14 C13 C12 106.3(5) . . ?
C14 C13 C15 128.3(5) . . ?
N1 C14 H14 124.3 . . ?
C13 C14 N1 111.3(5) . . ?
C13 C14 H14 124.3 . . ?
C13 C15 H15 106.9 . . ?
C13 C15 C16 108.5(4) . . ?
C13 C15 C20 116.5(4) . . ?
C16 C15 H15 106.9 . . ?
C16 C15 C20 110.7(4) . . ?
C20 C15 H15 106.9 . . ?
O3 C16 C15 108.6(4) . . ?
O3 C16 H16 109.1 . . ?
O3 C16 C17 109.7(4) . . ?
C15 C16 H16 109.1 . . ?
C17 C16 C15 111.1(4) . . ?
C17 C16 H16 109.1 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 111.3(4) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C17 C18 C19 109.7(4) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 C18 114.0(5) . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C15 C20 H20 106.9 . . ?
C19 C20 C15 107.6(4) . . ?
C19 C20 H20 106.9 . . ?
C19 C20 C21 111.2(4) . . ?
C21 C20 C15 116.7(4) . . ?
C21 C20 H20 106.9 . . ?
O4 C21 C20 106.4(4) . . ?
O4 C21 C22 107.0(4) . . ?
O4 C21 C23 104.6(4) . . ?
C22 C21 C20 114.7(5) . . ?
C22 C21 C23 110.3(5) . . ?
C23 C21 C20 113.1(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
O5 C25 C24 122.1(8) . . ?
O5 C25 C26 120.6(8) . . ?
C24 C25 C26 117.3(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 O3 0.84 1.98 2.811(5) 168.2 4_565

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 C7 C8 -23.6(9) . . . . ?
S1 N1 C7 C12 157.4(4) . . . . ?
S1 N1 C14 C13 -157.7(4) . . . . ?
S1 C1 C2 C3 178.4(5) . . . . ?
S1 C1 C6 C5 -176.7(5) . . . . ?
O1 S1 N1 C7 43.8(5) . . . . ?
O1 S1 N1 C14 -164.8(4) . . . . ?
O1 S1 C1 C2 160.0(5) . . . . ?
O1 S1 C1 C6 -21.0(6) . . . . ?
O2 S1 N1 C7 173.6(4) . . . . ?
O2 S1 N1 C14 -35.0(5) . . . . ?
O2 S1 C1 C2 26.3(6) . . . . ?
O2 S1 C1 C6 -154.6(5) . . . . ?
O3 C16 C17 C18 -63.2(5) . . . . ?
N1 S1 C1 C2 -86.5(5) . . . . ?
N1 S1 C1 C6 92.5(5) . . . . ?
N1 C7 C8 C9 -176.6(5) . . . . ?
N1 C7 C12 C11 176.2(5) . . . . ?
N1 C7 C12 C13 -2.2(6) . . . . ?
C1 S1 N1 C7 -71.3(5) . . . . ?
C1 S1 N1 C14 80.1(5) . . . . ?
C1 C2 C3 C4 -1.5(10) . . . . ?
C2 C1 C6 C5 2.3(9) . . . . ?
C2 C3 C4 C5 1.9(11) . . . . ?
C3 C4 C5 C6 -0.1(11) . . . . ?
C4 C5 C6 C1 -1.9(10) . . . . ?
C6 C1 C2 C3 -0.6(9) . . . . ?
C7 N1 C14 C13 -1.7(6) . . . . ?
C7 C8 C9 C10 -0.1(9) . . . . ?
C7 C12 C13 C14 1.2(6) . . . . ?
C7 C12 C13 C15 178.2(4) . . . . ?
C8 C7 C12 C11 -2.9(8) . . . . ?
C8 C7 C12 C13 178.7(5) . . . . ?
C8 C9 C10 C11 -1.4(9) . . . . ?
C9 C10 C11 C12 0.7(9) . . . . ?
C10 C11 C12 C7 1.3(8) . . . . ?
C10 C11 C12 C13 179.3(6) . . . . ?
C11 C12 C13 C14 -177.0(6) . . . . ?
C11 C12 C13 C15 0.0(9) . . . . ?
C12 C7 C8 C9 2.3(9) . . . . ?
C12 C13 C14 N1 0.3(6) . . . . ?
C12 C13 C15 C16 -117.7(5) . . . . ?
C12 C13 C15 C20 116.7(5) . . . . ?
C13 C15 C16 O3 -66.3(5) . . . . ?
C13 C15 C16 C17 172.9(4) . . . . ?
C13 C15 C20 C19 -178.9(5) . . . . ?
C13 C15 C20 C21 -53.1(6) . . . . ?
C14 N1 C7 C8 -178.6(6) . . . . ?
C14 N1 C7 C12 2.4(6) . . . . ?
C14 C13 C15 C16 58.6(7) . . . . ?
C14 C13 C15 C20 -67.0(7) . . . . ?
C15 C13 C14 N1 -176.5(5) . . . . ?
C15 C16 C17 C18 57.0(6) . . . . ?
C15 C20 C21 O4 -177.3(4) . . . . ?
C15 C20 C21 C22 64.6(6) . . . . ?
C15 C20 C21 C23 -63.0(6) . . . . ?
C16 C15 C20 C19 56.6(6) . . . . ?
C16 C15 C20 C21 -177.7(5) . . . . ?
C16 C17 C18 C19 -54.9(6) . . . . ?
C17 C18 C19 C20 56.9(6) . . . . ?
C18 C19 C20 C15 -57.3(6) . . . . ?
C18 C19 C20 C21 173.8(4) . . . . ?
C19 C20 C21 O4 -53.3(6) . . . . ?
C19 C20 C21 C22 -171.4(5) . . . . ?
C19 C20 C21 C23 61.0(6) . . . . ?
C20 C15 C16 O3 62.7(5) . . . . ?
C20 C15 C16 C17 -58.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether/hexane'
