# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_d8v18550_0m
_audit_block_doi                 10.5517/ccdc.csd.cc21j7xr
_database_code_depnum_ccdc_archive 'CCDC 1892454'
loop_
_audit_author_name
_audit_author_address
'Zhao Zi-biao'
;Dalian Institute of Chemical Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H25 N O5 S'
_chemical_formula_weight         475.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_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'

_cell_length_a                   8.0766(8)
_cell_length_b                   9.1009(9)
_cell_length_c                   33.009(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2426.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3987
_cell_measurement_theta_min      4.936
_cell_measurement_theta_max      45.704

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.171
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12503
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.321
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4714
_reflns_number_gt                3063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.991

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

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

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+0.4147P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0096(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 986 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.05(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4714
_refine_ls_number_parameters     315
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.49311(15) 0.64935(15) 0.43614(3) 0.0620(4) Uani 1 1 d . . . . .
O1 O 0.8558(4) 0.8103(4) 0.36655(10) 0.0769(10) Uani 1 1 d . . . . .
H1 H 0.7939 0.7754 0.3837 0.115 Uiso 1 1 calc R U . . .
O2 O 0.6037(4) 0.5277(4) 0.43733(10) 0.0720(9) Uani 1 1 d . . . . .
O3 O 0.4815(5) 0.7438(4) 0.47081(9) 0.0839(11) Uani 1 1 d . . . . .
N1 N 0.5493(6) 0.7572(5) 0.39855(12) 0.0667(13) Uani 1 1 d . . . . .
C1 C 0.2959(5) 0.5845(5) 0.42298(12) 0.0484(11) Uani 1 1 d . . . . .
C2 C 0.1638(5) 0.6223(5) 0.44792(13) 0.0588(12) Uani 1 1 d . . . . .
H2 H 0.1804 0.6819 0.4705 0.071 Uiso 1 1 calc R U . . .
C3 C 0.0081(6) 0.5703(6) 0.43878(15) 0.0673(13) Uani 1 1 d . . . . .
H3 H -0.0814 0.5949 0.4552 0.081 Uiso 1 1 calc R U . . .
C4 C -0.0152(6) 0.4825(6) 0.40572(15) 0.0689(14) Uani 1 1 d . . . . .
H4 H -0.1205 0.4467 0.4000 0.083 Uiso 1 1 calc R U . . .
C5 C 0.1156(6) 0.4461(6) 0.38065(14) 0.0604(12) Uani 1 1 d . . . . .
H5 H 0.0967 0.3882 0.3579 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2748(5) 0.4949(5) 0.38903(12) 0.0486(11) Uani 1 1 d . . . . .
C7 C 0.4183(5) 0.4489(5) 0.36337(12) 0.0484(11) Uani 1 1 d . . . . .
C8 C 0.4362(6) 0.2995(5) 0.35454(14) 0.0605(13) Uani 1 1 d . . . . .
H8 H 0.3563 0.2332 0.3633 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5706(7) 0.2495(6) 0.33305(15) 0.0709(14) Uani 1 1 d . . . . .
H9 H 0.5812 0.1498 0.3274 0.085 Uiso 1 1 calc R U . . .
C10 C 0.6895(6) 0.3467(6) 0.31990(14) 0.0682(13) Uani 1 1 d . . . . .
H10 H 0.7818 0.3129 0.3059 0.082 Uiso 1 1 calc R U . . .
C11 C 0.6706(5) 0.4953(5) 0.32775(13) 0.0563(11) Uani 1 1 d . . . . .
H11 H 0.7502 0.5610 0.3185 0.068 Uiso 1 1 calc R U . . .
C12 C 0.5361(5) 0.5478(5) 0.34907(12) 0.0463(11) Uani 1 1 d . . . . .
C13 C 0.5112(6) 0.7125(4) 0.35584(11) 0.0507(11) Uani 1 1 d . . . . .
H13 H 0.3936 0.7330 0.3513 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6077(6) 0.8093(5) 0.32681(13) 0.0534(11) Uani 1 1 d . . . . .
C15 C 0.5309(6) 0.8507(5) 0.29023(13) 0.0623(12) Uani 1 1 d . . . . .
H15 H 0.4225 0.8216 0.2851 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6135(8) 0.9329(6) 0.26227(16) 0.0786(16) Uani 1 1 d . . . . .
H16 H 0.5612 0.9580 0.2381 0.094 Uiso 1 1 calc R U . . .
C17 C 0.7766(7) 0.9801(5) 0.26937(16) 0.0646(13) Uani 1 1 d . . . . .
C18 C 0.8621(9) 1.0694(6) 0.24050(18) 0.0879(19) Uani 1 1 d . . . . .
H18 H 0.8115 1.0964 0.2163 0.105 Uiso 1 1 calc R U . . .
C19 C 1.0202(11) 1.1146(6) 0.2492(2) 0.100(2) Uani 1 1 d . . . . .
H19 H 1.0766 1.1741 0.2309 0.120 Uiso 1 1 calc R U . . .
C20 C 1.0959(9) 1.0728(7) 0.2846(2) 0.100(2) Uani 1 1 d . . . . .
H20 H 1.2034 1.1043 0.2897 0.120 Uiso 1 1 calc R U . . .
C21 C 1.0180(7) 0.9865(6) 0.31254(17) 0.0812(16) Uani 1 1 d . . . . .
H21 H 1.0722 0.9588 0.3362 0.097 Uiso 1 1 calc R U . . .
C22 C 0.8569(6) 0.9408(5) 0.30519(15) 0.0596(13) Uani 1 1 d . . . . .
C23 C 0.7662(6) 0.8516(5) 0.33380(14) 0.0556(11) Uani 1 1 d . . . . .
O4 O 0.3211(8) 0.0058(5) 0.41231(15) 0.134(2) Uani 1 1 d . . . . .
O5 O 0.1398(10) 0.1083(7) 0.45381(16) 0.144(2) Uani 1 1 d . . . . .
C24 C 0.2920(14) 0.0839(8) 0.4413(2) 0.112(2) Uani 1 1 d . . . . .
C25 C 0.4186(13) 0.1569(10) 0.4650(3) 0.160(3) Uani 1 1 d . . . . .
H25A H 0.5130 0.0935 0.4676 0.240 Uiso 1 1 calc R U . . .
H25B H 0.3758 0.1793 0.4914 0.240 Uiso 1 1 calc R U . . .
H25C H 0.4510 0.2461 0.4517 0.240 Uiso 1 1 calc R U . . .
H1A H 0.518(6) 0.839(5) 0.4023(13) 0.053(15) Uiso 1 1 d . . . . .
C26 C 0.0130(16) 0.0337(16) 0.4313(5) 0.240(6) Uani 1 1 d D U . . .
H26A H 0.0248 0.0563 0.4027 0.288 Uiso 1 1 calc R U . . .
H26B H 0.0258 -0.0716 0.4346 0.288 Uiso 1 1 calc R U . . .
C27 C -0.1381(18) 0.0738(18) 0.4438(5) 0.266(6) Uani 1 1 d D U . . .
H27A H -0.1561 0.0384 0.4709 0.399 Uiso 1 1 calc R U . . .
H27B H -0.2200 0.0328 0.4260 0.399 Uiso 1 1 calc R U . . .
H27C H -0.1465 0.1790 0.4435 0.399 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.423(4) . ?
S1 O3 1.434(3) . ?
S1 N1 1.646(4) . ?
S1 C1 1.753(4) . ?
O1 C23 1.354(5) . ?
O1 H1 0.8200 . ?
N1 C13 1.499(5) . ?
N1 H1A 0.80(4) . ?
C1 C2 1.391(6) . ?
C1 C6 1.396(6) . ?
C2 C3 1.377(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.495(6) . ?
C7 C12 1.392(5) . ?
C7 C8 1.398(6) . ?
C8 C9 1.374(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.529(6) . ?
C13 C14 1.517(6) . ?
C13 H13 0.9800 . ?
C14 C23 1.357(6) . ?
C14 C15 1.409(6) . ?
C15 C16 1.362(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.406(7) . ?
C16 H16 0.9300 . ?
C17 C22 1.395(7) . ?
C17 C18 1.430(7) . ?
C18 C19 1.371(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.445(6) . ?
O4 C24 1.215(8) . ?
O5 C24 1.315(10) . ?
O5 C26 1.437(11) . ?
C24 C25 1.449(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.339(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 119.0(2) . . ?
O2 S1 N1 108.2(2) . . ?
O3 S1 N1 105.2(2) . . ?
O2 S1 C1 108.4(2) . . ?
O3 S1 C1 109.9(2) . . ?
N1 S1 C1 105.3(2) . . ?
C23 O1 H1 109.5 . . ?
C13 N1 S1 119.4(3) . . ?
C13 N1 H1A 109(3) . . ?
S1 N1 H1A 111(3) . . ?
C2 C1 C6 121.8(4) . . ?
C2 C1 S1 117.8(3) . . ?
C6 C1 S1 120.4(3) . . ?
C3 C2 C1 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.9(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 117.3(4) . . ?
C5 C6 C7 121.0(4) . . ?
C1 C6 C7 121.6(4) . . ?
C12 C7 C8 119.2(4) . . ?
C12 C7 C6 122.7(4) . . ?
C8 C7 C6 118.1(4) . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 119.4(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 119.2(4) . . ?
C11 C12 C13 121.1(4) . . ?
C7 C12 C13 119.6(4) . . ?
N1 C13 C14 109.3(3) . . ?
N1 C13 C12 112.1(4) . . ?
C14 C13 C12 114.2(3) . . ?
N1 C13 H13 106.9 . . ?
C14 C13 H13 106.9 . . ?
C12 C13 H13 106.9 . . ?
C23 C14 C15 119.0(4) . . ?
C23 C14 C13 122.8(4) . . ?
C15 C14 C13 118.1(4) . . ?
C16 C15 C14 120.8(5) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.9(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C22 C17 C16 119.9(5) . . ?
C22 C17 C18 119.1(5) . . ?
C16 C17 C18 121.0(6) . . ?
C19 C18 C17 118.7(6) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 120.6(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 122.0(7) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 119.1(6) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C17 120.5(5) . . ?
C21 C22 C23 122.0(5) . . ?
C17 C22 C23 117.5(5) . . ?
O1 C23 C14 124.1(4) . . ?
O1 C23 C22 114.0(4) . . ?
C14 C23 C22 121.8(5) . . ?
C24 O5 C26 115.1(8) . . ?
O4 C24 O5 121.8(9) . . ?
O4 C24 C25 123.8(10) . . ?
O5 C24 C25 114.4(8) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 O5 111.2(11) . . ?
C27 C26 H26A 109.4 . . ?
O5 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
O5 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 N1 C13 75.4(4) . . . . ?
O3 S1 N1 C13 -156.4(4) . . . . ?
C1 S1 N1 C13 -40.4(5) . . . . ?
O2 S1 C1 C2 127.4(4) . . . . ?
O3 S1 C1 C2 -4.1(4) . . . . ?
N1 S1 C1 C2 -117.0(4) . . . . ?
O2 S1 C1 C6 -51.0(4) . . . . ?
O3 S1 C1 C6 177.4(4) . . . . ?
N1 S1 C1 C6 64.6(4) . . . . ?
C6 C1 C2 C3 -0.2(7) . . . . ?
S1 C1 C2 C3 -178.6(4) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 C6 1.6(8) . . . . ?
C4 C5 C6 C1 -1.6(7) . . . . ?
C4 C5 C6 C7 176.5(4) . . . . ?
C2 C1 C6 C5 0.9(7) . . . . ?
S1 C1 C6 C5 179.2(4) . . . . ?
C2 C1 C6 C7 -177.2(4) . . . . ?
S1 C1 C6 C7 1.2(6) . . . . ?
C5 C6 C7 C12 133.2(5) . . . . ?
C1 C6 C7 C12 -48.8(6) . . . . ?
C5 C6 C7 C8 -48.6(6) . . . . ?
C1 C6 C7 C8 129.3(5) . . . . ?
C12 C7 C8 C9 1.9(7) . . . . ?
C6 C7 C8 C9 -176.3(4) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C8 C9 C10 C11 -1.4(8) . . . . ?
C9 C10 C11 C12 1.1(7) . . . . ?
C10 C11 C12 C7 0.8(7) . . . . ?
C10 C11 C12 C13 -176.9(4) . . . . ?
C8 C7 C12 C11 -2.3(6) . . . . ?
C6 C7 C12 C11 175.9(4) . . . . ?
C8 C7 C12 C13 175.5(4) . . . . ?
C6 C7 C12 C13 -6.3(6) . . . . ?
S1 N1 C13 C14 -167.2(4) . . . . ?
S1 N1 C13 C12 -39.5(6) . . . . ?
C11 C12 C13 N1 -105.9(5) . . . . ?
C7 C12 C13 N1 76.4(5) . . . . ?
C11 C12 C13 C14 19.2(6) . . . . ?
C7 C12 C13 C14 -158.6(4) . . . . ?
N1 C13 C14 C23 39.7(6) . . . . ?
C12 C13 C14 C23 -86.8(5) . . . . ?
N1 C13 C14 C15 -143.3(4) . . . . ?
C12 C13 C14 C15 90.2(5) . . . . ?
C23 C14 C15 C16 -0.4(7) . . . . ?
C13 C14 C15 C16 -177.5(4) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C15 C16 C17 C22 1.1(7) . . . . ?
C15 C16 C17 C18 -178.4(5) . . . . ?
C22 C17 C18 C19 -0.5(7) . . . . ?
C16 C17 C18 C19 179.0(5) . . . . ?
C17 C18 C19 C20 1.1(9) . . . . ?
C18 C19 C20 C21 -0.5(10) . . . . ?
C19 C20 C21 C22 -0.7(9) . . . . ?
C20 C21 C22 C17 1.2(7) . . . . ?
C20 C21 C22 C23 -178.9(5) . . . . ?
C16 C17 C22 C21 179.9(4) . . . . ?
C18 C17 C22 C21 -0.6(7) . . . . ?
C16 C17 C22 C23 0.0(7) . . . . ?
C18 C17 C22 C23 179.5(4) . . . . ?
C15 C14 C23 O1 -175.5(4) . . . . ?
C13 C14 C23 O1 1.5(7) . . . . ?
C15 C14 C23 C22 1.5(6) . . . . ?
C13 C14 C23 C22 178.4(4) . . . . ?
C21 C22 C23 O1 -3.9(6) . . . . ?
C17 C22 C23 O1 176.0(4) . . . . ?
C21 C22 C23 C14 178.8(5) . . . . ?
C17 C22 C23 C14 -1.3(6) . . . . ?
C26 O5 C24 O4 1.3(12) . . . . ?
C26 O5 C24 C25 -178.4(9) . . . . ?
C24 O5 C26 C27 -174.9(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4 0.80(4) 2.22(4) 2.953(8) 153(5) 1_565
C2 H2 O3 0.93 2.61 3.294(5) 131.1 4_466
O1 H1 N1 0.82 2.04 2.735(5) 141.9 .
N1 H1A O4 0.80(4) 2.22(4) 2.953(8) 153(5) 1_565
C2 H2 O3 0.93 2.61 3.294(5) 131.1 4_466
O1 H1 N1 0.82 2.04 2.735(5) 141.9 .
N1 H1A O4 0.80(4) 2.22(4) 2.953(8) 153(5) 1_565
C2 H2 O3 0.93 2.61 3.294(5) 131.1 4_466
O1 H1 N1 0.82 2.04 2.735(5) 141.9 .
O1 H1 N1 0.82 2.04 2.735(5) 141.9 .
C2 H2 O3 0.93 2.61 3.294(5) 131.1 4_466
N1 H1A O4 0.80(4) 2.22(4) 2.953(8) 153(5) 1_565

_refine_diff_density_max         0.215
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-4

