# 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_cd15152
_database_code_depnum_ccdc_archive 'CCDC 1428617'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.	2019-12-10 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 H31 N3 O6 S'
_chemical_formula_weight         525.61

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   12.7729(17)
_cell_length_b                   16.694(2)
_cell_length_c                   14.8793(19)
_cell_angle_alpha                90
_cell_angle_beta                 104.131(3)
_cell_angle_gamma                90
_cell_volume                     3076.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2854
_cell_measurement_theta_min      4.495
_cell_measurement_theta_max      43.727

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.145
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6164
_exptl_absorpt_correction_T_max  0.7456
_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            18243
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.865
_diffrn_reflns_theta_max         26.000
_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             6050
_reflns_number_gt                4154
_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)+(0.0771P)²] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6050
_refine_ls_number_parameters     363
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1441
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 348 77 ' '
2 0.500 1.000 0.500 348 77 ' '
_platon_squeeze_details          
;
;


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.70671(4) 0.11275(3) 0.07979(4) 0.04536(18) Uani 1 1 d . . . . .
N1 N 0.83585(13) 0.12265(9) 0.07950(11) 0.0406(4) Uani 1 1 d . . . . .
N2 N 0.93795(12) 0.04143(9) 0.21524(11) 0.0368(4) Uani 1 1 d . . . . .
N3 N 1.03103(12) 0.07731(9) 0.26926(11) 0.0395(4) Uani 1 1 d . . . . .
O1 O 0.65801(12) 0.18833(9) 0.05340(11) 0.0602(4) Uani 1 1 d . . . . .
O2 O 0.70586(12) 0.07924(9) 0.16705(10) 0.0534(4) Uani 1 1 d . . . . .
O3 O 0.83443(12) -0.07051(8) 0.20056(10) 0.0496(4) Uani 1 1 d . . . . .
O4 O 0.93662(13) -0.03266(9) 0.33972(10) 0.0577(4) Uani 1 1 d . . . . .
O5 O 1.09391(12) 0.20068(9) 0.32132(12) 0.0618(4) Uani 1 1 d . . . . .
O6 O 0.91869(11) 0.16833(8) 0.30230(10) 0.0516(4) Uani 1 1 d . . . . .
C1 C 0.86703(16) 0.15331(11) -0.00010(14) 0.0422(5) Uani 1 1 d . . . . .
C2 C 0.81183(19) 0.20455(13) -0.06765(16) 0.0543(6) Uani 1 1 d . . . . .
H2 H 0.7439 0.2241 -0.0666 0.065 Uiso 1 1 calc R U . . .
C3 C 0.8612(2) 0.22591(15) -0.13705(18) 0.0669(7) Uani 1 1 d . . . . .
H3 H 0.8244 0.2590 -0.1846 0.080 Uiso 1 1 calc R U . . .
C4 C 0.9625(2) 0.19985(15) -0.13793(18) 0.0678(7) Uani 1 1 d . . . . .
H4 H 0.9931 0.2152 -0.1859 0.081 Uiso 1 1 calc R U . . .
C5 C 1.01921(19) 0.15116(13) -0.06851(16) 0.0530(6) Uani 1 1 d . . . . .
H5 H 1.0889 0.1347 -0.0680 0.064 Uiso 1 1 calc R U . . .
C6 C 0.97118(17) 0.12725(11) 0.00019(14) 0.0422(5) Uani 1 1 d . . . . .
C7 C 1.01223(16) 0.08241(11) 0.08520(14) 0.0399(5) Uani 1 1 d . . . . .
C8 C 0.91503(15) 0.05638(11) 0.11771(13) 0.0379(4) Uani 1 1 d . . . . .
H8 H 0.8877 0.0066 0.0854 0.045 Uiso 1 1 calc R U . . .
C9 C 1.12534(16) 0.05500(12) 0.23739(15) 0.0446(5) Uani 1 1 d . . . . .
C10 C 1.17997(19) -0.02168(15) 0.27526(18) 0.0622(7) Uani 1 1 d . . . . .
H10A H 1.1503 -0.0513 0.3194 0.075 Uiso 1 1 calc R U . . .
H10B H 1.2106 -0.0544 0.2343 0.075 Uiso 1 1 calc R U . . .
C11 C 1.23149(18) 0.05652(16) 0.30493(18) 0.0635(7) Uani 1 1 d . . . . .
H11A H 1.2337 0.0744 0.3674 0.076 Uiso 1 1 calc R U . . .
H11B H 1.2939 0.0713 0.2824 0.076 Uiso 1 1 calc R U . . .
C12 C 1.11138(17) 0.07753(12) 0.13908(15) 0.0464(5) Uani 1 1 d . . . . .
H12 H 1.1710 0.0881 0.1155 0.056 Uiso 1 1 calc R U . . .
C13 C 1.02059(17) 0.15518(12) 0.29900(14) 0.0428(5) Uani 1 1 d . . . . .
C14 C 0.8906(2) 0.24844(14) 0.32788(18) 0.0612(6) Uani 1 1 d . . . . .
H14 H 0.9462 0.2684 0.3807 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7862(3) 0.2359(2) 0.3556(2) 0.0914(10) Uani 1 1 d . . . . .
H15A H 0.7323 0.2165 0.3034 0.137 Uiso 1 1 calc R U . . .
H15B H 0.7628 0.2858 0.3762 0.137 Uiso 1 1 calc R U . . .
H15C H 0.7969 0.1975 0.4050 0.137 Uiso 1 1 calc R U . . .
C16 C 0.8796(3) 0.30342(17) 0.2471(2) 0.0856(9) Uani 1 1 d . . . . .
H16A H 0.9475 0.3070 0.2305 0.128 Uiso 1 1 calc R U . . .
H16B H 0.8588 0.3557 0.2634 0.128 Uiso 1 1 calc R U . . .
H16C H 0.8256 0.2830 0.1956 0.128 Uiso 1 1 calc R U . . .
C17 C 0.89710(16) -0.02522(12) 0.24868(15) 0.0412(5) Uani 1 1 d . . . . .
C18 C 0.8981(3) -0.10066(17) 0.38447(19) 0.0741(8) Uani 1 1 d D . . . .
C19 C 1.0026(13) -0.1453(11) 0.4286(8) 0.115(5) Uani 0.5 1 d D U P A 1
H19A H 1.0360 -0.1631 0.3809 0.172 Uiso 0.5 1 calc R U P A 1
H19B H 0.9865 -0.1907 0.4624 0.172 Uiso 0.5 1 calc R U P A 1
H19C H 1.0508 -0.1100 0.4700 0.172 Uiso 0.5 1 calc R U P A 1
C20 C 0.8410(13) -0.0706(14) 0.4538(10) 0.134(5) Uani 0.5 1 d D U P A 1
H20A H 0.8930 -0.0516 0.5076 0.201 Uiso 0.5 1 calc R U P A 1
H20B H 0.7996 -0.1132 0.4713 0.201 Uiso 0.5 1 calc R U P A 1
H20C H 0.7937 -0.0275 0.4273 0.201 Uiso 0.5 1 calc R U P A 1
C19' C 0.9826(13) -0.1276(11) 0.4649(7) 0.115(5) Uani 0.5 1 d D U P A 2
H19D H 1.0397 -0.1530 0.4438 0.172 Uiso 0.5 1 calc R U P A 2
H19E H 0.9523 -0.1651 0.5005 0.172 Uiso 0.5 1 calc R U P A 2
H19F H 1.0109 -0.0823 0.5029 0.172 Uiso 0.5 1 calc R U P A 2
C20' C 0.8011(11) -0.0709(12) 0.4154(9) 0.116(4) Uani 0.5 1 d D U P A 2
H20D H 0.8190 -0.0219 0.4493 0.174 Uiso 0.5 1 calc R U P A 2
H20E H 0.7799 -0.1104 0.4544 0.174 Uiso 0.5 1 calc R U P A 2
H20F H 0.7426 -0.0616 0.3621 0.174 Uiso 0.5 1 calc R U P A 2
C21 C 0.65110(16) 0.04283(13) -0.00654(15) 0.0467(5) Uani 1 1 d . . . . .
C22 C 0.65058(19) -0.03632(15) 0.01527(18) 0.0608(6) Uani 1 1 d . . . . .
H22 H 0.6795 -0.0531 0.0759 0.073 Uiso 1 1 calc R U . . .
C23 C 0.6073(2) -0.09180(16) -0.0524(2) 0.0693(7) Uani 1 1 d . . . . .
H23 H 0.6070 -0.1457 -0.0365 0.083 Uiso 1 1 calc R U . . .
C24 C 0.5649(2) -0.06941(17) -0.1419(2) 0.0647(7) Uani 1 1 d . . . . .
C25 C 0.5646(2) 0.01085(19) -0.16284(19) 0.0721(8) Uani 1 1 d . . . . .
H25 H 0.5350 0.0272 -0.2235 0.087 Uiso 1 1 calc R U . . .
C26 C 0.6067(2) 0.06801(16) -0.09676(18) 0.0629(6) Uani 1 1 d . . . . .
H26 H 0.6054 0.1220 -0.1123 0.075 Uiso 1 1 calc R U . . .
C27 C 0.5175(2) -0.1303(2) -0.2153(2) 0.0953(11) Uani 1 1 d . . . . .
H27A H 0.5747 -0.1579 -0.2339 0.143 Uiso 1 1 calc R U . . .
H27B H 0.4725 -0.1036 -0.2679 0.143 Uiso 1 1 calc R U . . .
H27C H 0.4751 -0.1681 -0.1909 0.143 Uiso 1 1 calc R U . . .
H18 H 0.877(2) -0.1399(16) 0.3390(18) 0.109(11) 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 O2 1.4162(16) . ?
S1 O1 1.4190(16) . ?
S1 N1 1.6587(17) . ?
S1 C21 1.753(2) . ?
N1 C1 1.433(3) . ?
N1 C8 1.513(2) . ?
N2 C17 1.373(2) . ?
N2 N3 1.397(2) . ?
N2 C8 1.431(2) . ?
N3 C13 1.390(3) . ?
N3 C9 1.447(3) . ?
O3 C17 1.202(2) . ?
O4 C17 1.331(2) . ?
O4 C18 1.461(3) . ?
O5 C13 1.188(2) . ?
O6 C13 1.333(2) . ?
O6 C14 1.459(3) . ?
C1 C2 1.376(3) . ?
C1 C6 1.399(3) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.453(3) . ?
C7 C12 1.326(3) . ?
C7 C8 1.502(3) . ?
C8 H8 0.9800 . ?
C9 C11 1.478(3) . ?
C9 C12 1.478(3) . ?
C9 C10 1.500(3) . ?
C10 C11 1.480(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C14 C16 1.491(4) . ?
C14 C15 1.503(4) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 C19' 1.473(12) . ?
C18 C20 1.488(13) . ?
C18 C20' 1.507(13) . ?
C18 C19 1.529(13) . ?
C18 H18 0.932(18) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21 C22 1.361(3) . ?
C21 C26 1.389(3) . ?
C22 C23 1.380(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.362(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(4) . ?
C24 C27 1.506(3) . ?
C25 C26 1.381(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
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 O1 120.27(10) . . ?
O2 S1 N1 105.78(9) . . ?
O1 S1 N1 106.24(9) . . ?
O2 S1 C21 108.45(10) . . ?
O1 S1 C21 108.51(10) . . ?
N1 S1 C21 106.84(9) . . ?
C1 N1 C8 106.05(15) . . ?
C1 N1 S1 120.99(13) . . ?
C8 N1 S1 120.01(13) . . ?
C17 N2 N3 118.97(16) . . ?
C17 N2 C8 120.49(16) . . ?
N3 N2 C8 116.33(14) . . ?
C13 N3 N2 116.73(15) . . ?
C13 N3 C9 119.82(16) . . ?
N2 N3 C9 111.14(15) . . ?
C17 O4 C18 116.76(17) . . ?
C13 O6 C14 117.74(17) . . ?
C2 C1 C6 120.86(19) . . ?
C2 C1 N1 129.02(19) . . ?
C6 C1 N1 110.03(17) . . ?
C1 C2 C3 117.4(2) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 118.8(2) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 C7 131.7(2) . . ?
C1 C6 C7 107.67(17) . . ?
C12 C7 C6 130.27(19) . . ?
C12 C7 C8 122.01(19) . . ?
C6 C7 C8 106.16(17) . . ?
N2 C8 C7 113.36(16) . . ?
N2 C8 N1 117.47(15) . . ?
C7 C8 N1 101.35(15) . . ?
N2 C8 H8 108.1 . . ?
C7 C8 H8 108.1 . . ?
N1 C8 H8 108.1 . . ?
N3 C9 C11 118.15(19) . . ?
N3 C9 C12 110.48(16) . . ?
C11 C9 C12 122.52(19) . . ?
N3 C9 C10 116.39(18) . . ?
C11 C9 C10 59.59(16) . . ?
C12 C9 C10 121.43(19) . . ?
C11 C10 C9 59.44(15) . . ?
C11 C10 H10A 117.8 . . ?
C9 C10 H10A 117.8 . . ?
C11 C10 H10B 117.8 . . ?
C9 C10 H10B 117.8 . . ?
H10A C10 H10B 115.0 . . ?
C9 C11 C10 60.97(15) . . ?
C9 C11 H11A 117.7 . . ?
C10 C11 H11A 117.7 . . ?
C9 C11 H11B 117.7 . . ?
C10 C11 H11B 117.7 . . ?
H11A C11 H11B 114.8 . . ?
C7 C12 C9 118.72(18) . . ?
C7 C12 H12 120.6 . . ?
C9 C12 H12 120.6 . . ?
O5 C13 O6 126.5(2) . . ?
O5 C13 N3 123.8(2) . . ?
O6 C13 N3 109.65(16) . . ?
O6 C14 C16 109.5(2) . . ?
O6 C14 C15 103.6(2) . . ?
C16 C14 C15 113.1(2) . . ?
O6 C14 H14 110.1 . . ?
C16 C14 H14 110.1 . . ?
C15 C14 H14 110.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 O4 125.41(18) . . ?
O3 C17 N2 123.41(19) . . ?
O4 C17 N2 111.18(17) . . ?
O4 C18 C19' 110.2(7) . . ?
O4 C18 C20 109.3(9) . . ?
O4 C18 C20' 106.1(9) . . ?
C19' C18 C20' 110.3(8) . . ?
O4 C18 C19 102.6(7) . . ?
C20 C18 C19 113.0(9) . . ?
O4 C18 H18 107(2) . . ?
C19' C18 H18 114(2) . . ?
C20 C18 H18 129(2) . . ?
C20' C18 H18 110(2) . . ?
C19 C18 H18 92(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19' H19D 109.5 . . ?
C18 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C18 C20' H20D 109.5 . . ?
C18 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C18 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C22 C21 C26 120.0(2) . . ?
C22 C21 S1 119.77(18) . . ?
C26 C21 S1 120.25(18) . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 117.8(2) . . ?
C23 C24 C27 121.2(3) . . ?
C25 C24 C27 121.0(3) . . ?
C24 C25 C26 122.2(3) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 118.4(3) . . ?
C25 C26 H26 120.8 . . ?
C21 C26 H26 120.8 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 S1 N1 C1 178.41(14) . . . . ?
O1 S1 N1 C1 -52.70(17) . . . . ?
C21 S1 N1 C1 63.00(17) . . . . ?
O2 S1 N1 C8 42.41(16) . . . . ?
O1 S1 N1 C8 171.30(14) . . . . ?
C21 S1 N1 C8 -73.00(16) . . . . ?
C17 N2 N3 C13 -116.63(19) . . . . ?
C8 N2 N3 C13 86.3(2) . . . . ?
C17 N2 N3 C9 101.02(19) . . . . ?
C8 N2 N3 C9 -56.0(2) . . . . ?
C8 N1 C1 C2 168.4(2) . . . . ?
S1 N1 C1 C2 27.1(3) . . . . ?
C8 N1 C1 C6 -15.2(2) . . . . ?
S1 N1 C1 C6 -156.46(14) . . . . ?
C6 C1 C2 C3 3.0(3) . . . . ?
N1 C1 C2 C3 179.1(2) . . . . ?
C1 C2 C3 C4 -2.2(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
C4 C5 C6 C7 -174.2(2) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
N1 C1 C6 C5 -178.23(19) . . . . ?
C2 C1 C6 C7 173.18(19) . . . . ?
N1 C1 C6 C7 -3.6(2) . . . . ?
C5 C6 C7 C12 29.2(4) . . . . ?
C1 C6 C7 C12 -144.6(2) . . . . ?
C5 C6 C7 C8 -165.1(2) . . . . ?
C1 C6 C7 C8 21.1(2) . . . . ?
C17 N2 C8 C7 -135.78(17) . . . . ?
N3 N2 C8 C7 20.9(2) . . . . ?
C17 N2 C8 N1 106.4(2) . . . . ?
N3 N2 C8 N1 -96.87(19) . . . . ?
C12 C7 C8 N2 11.4(3) . . . . ?
C6 C7 C8 N2 -155.69(15) . . . . ?
C12 C7 C8 N1 138.24(19) . . . . ?
C6 C7 C8 N1 -28.88(19) . . . . ?
C1 N1 C8 N2 150.73(16) . . . . ?
S1 N1 C8 N2 -67.6(2) . . . . ?
C1 N1 C8 C7 26.67(19) . . . . ?
S1 N1 C8 C7 168.38(13) . . . . ?
C13 N3 C9 C11 65.0(3) . . . . ?
N2 N3 C9 C11 -154.00(18) . . . . ?
C13 N3 C9 C12 -83.3(2) . . . . ?
N2 N3 C9 C12 57.7(2) . . . . ?
C13 N3 C9 C10 132.9(2) . . . . ?
N2 N3 C9 C10 -86.0(2) . . . . ?
N3 C9 C10 C11 -108.6(2) . . . . ?
C12 C9 C10 C11 111.8(2) . . . . ?
N3 C9 C11 C10 105.7(2) . . . . ?
C12 C9 C11 C10 -110.0(2) . . . . ?
C6 C7 C12 C9 156.3(2) . . . . ?
C8 C7 C12 C9 -7.4(3) . . . . ?
N3 C9 C12 C7 -26.6(3) . . . . ?
C11 C9 C12 C7 -173.2(2) . . . . ?
C10 C9 C12 C7 115.1(2) . . . . ?
C14 O6 C13 O5 5.8(3) . . . . ?
C14 O6 C13 N3 -177.12(18) . . . . ?
N2 N3 C13 O5 -157.65(19) . . . . ?
C9 N3 C13 O5 -18.7(3) . . . . ?
N2 N3 C13 O6 25.2(2) . . . . ?
C9 N3 C13 O6 164.15(17) . . . . ?
C13 O6 C14 C16 77.3(3) . . . . ?
C13 O6 C14 C15 -161.8(2) . . . . ?
C18 O4 C17 O3 -1.6(3) . . . . ?
C18 O4 C17 N2 179.0(2) . . . . ?
N3 N2 C17 O3 -162.11(18) . . . . ?
C8 N2 C17 O3 -6.0(3) . . . . ?
N3 N2 C17 O4 17.4(2) . . . . ?
C8 N2 C17 O4 173.45(16) . . . . ?
C17 O4 C18 C19' 149.3(7) . . . . ?
C17 O4 C18 C20 -118.1(7) . . . . ?
C17 O4 C18 C20' -91.3(5) . . . . ?
C17 O4 C18 C19 121.7(6) . . . . ?
O2 S1 C21 C22 -22.5(2) . . . . ?
O1 S1 C21 C22 -154.71(18) . . . . ?
N1 S1 C21 C22 91.12(19) . . . . ?
O2 S1 C21 C26 156.90(17) . . . . ?
O1 S1 C21 C26 24.7(2) . . . . ?
N1 S1 C21 C26 -89.49(19) . . . . ?
C26 C21 C22 C23 0.8(3) . . . . ?
S1 C21 C22 C23 -179.77(18) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C25 -1.3(4) . . . . ?
C22 C23 C24 C27 -179.8(2) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C27 C24 C25 C26 179.5(2) . . . . ?
C24 C25 C26 C21 0.3(4) . . . . ?
C22 C21 C26 C25 -1.1(3) . . . . ?
S1 C21 C26 C25 179.46(18) . . . . ?

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
C22 H22 O3 0.93 2.38 3.206(3) 148.3 .
C2 H2 O5 0.93 2.54 3.276(3) 135.9 4_565
C2 H2 O1 0.93 2.39 2.984(3) 121.7 .
C22 H22 O3 0.93 2.38 3.206(3) 148.3 .
C2 H2 O5 0.93 2.54 3.276(3) 135.9 4_565
C2 H2 O1 0.93 2.39 2.984(3) 121.7 .
C22 H22 O3 0.93 2.38 3.206(3) 148.3 .
C2 H2 O5 0.93 2.54 3.276(3) 135.9 4_565
C2 H2 O1 0.93 2.39 2.984(3) 121.7 .
C22 H22 O3 0.93 2.38 3.206(3) 148.3 .
C2 H2 O5 0.93 2.54 3.276(3) 135.9 4_565
C2 H2 O1 0.93 2.39 2.984(3) 121.7 .
C2 H2 O1 0.93 2.39 2.984(3) 121.7 .
C2 H2 O5 0.93 2.54 3.276(3) 135.9 4_565
C22 H22 O3 0.93 2.38 3.206(3) 148.3 .

_refine_diff_density_max         0.251
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.043

_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_d8v18588_0m
_database_code_depnum_ccdc_archive 'CCDC 1855996'
loop_
_audit_author_name
_audit_author_address
'Min Shi'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2018-07-16 deposited with the CCDC.	2019-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H29 N3 O6 S'
_chemical_formula_weight         511.58

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.0889(2)
_cell_length_b                   23.6964(6)
_cell_length_c                   11.1762(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.1750(10)
_cell_angle_gamma                90
_cell_volume                     2671.34(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      5.011
_cell_measurement_theta_max      52.849

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.165
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6773
_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            31141
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.506
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5231
_reflns_number_gt                3860
_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 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)+(0.0735P)²+1.2542P] 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       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5231
_refine_ls_number_parameters     332
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1683
_refine_ls_wR_factor_gt          0.1505
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.040
_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 1.01486(8) 0.60968(3) 0.40993(7) 0.0721(3) Uani 1 1 d . . . . .
O1 O 0.4693(2) 0.63543(11) 0.86454(19) 0.0986(8) Uani 1 1 d . . . . .
O2 O 0.3404(2) 0.59868(11) 0.7160(2) 0.0956(7) Uani 1 1 d . . . . .
O3 O 0.4955(2) 0.56163(8) 0.41000(16) 0.0832(6) Uani 1 1 d . . . . .
O4 O 0.5211(2) 0.64159(7) 0.51579(16) 0.0736(5) Uani 1 1 d . . . . .
O5 O 1.0641(2) 0.55447(8) 0.4312(2) 0.0962(7) Uani 1 1 d . . . . .
O6 O 1.1024(2) 0.65504(8) 0.38649(19) 0.0850(6) Uani 1 1 d . . . . .
N1 N 0.55858(19) 0.58582(8) 0.71470(16) 0.0533(5) Uani 1 1 d . . . . .
N2 N 0.5400(2) 0.55846(9) 0.60660(18) 0.0605(5) Uani 1 1 d . . . . .
N3 N 0.9344(2) 0.62686(8) 0.53229(19) 0.0629(6) Uani 1 1 d . . . . .
C1 C 0.8881(2) 0.68118(9) 0.5639(2) 0.0539(5) Uani 1 1 d . . . . .
C2 C 0.9210(3) 0.73413(10) 0.5216(2) 0.0651(7) Uani 1 1 d . . . . .
H2A H 0.9814 0.7388 0.4606 0.078 Uiso 1 1 calc R U . . .
C3 C 0.8601(3) 0.77954(10) 0.5740(3) 0.0708(7) Uani 1 1 d . . . . .
H3 H 0.8796 0.8157 0.5474 0.085 Uiso 1 1 calc R U . . .
C4 C 0.7704(3) 0.77284(10) 0.6651(2) 0.0680(7) Uani 1 1 d . . . . .
H4 H 0.7316 0.8045 0.6988 0.082 Uiso 1 1 calc R U . . .
C5 C 0.7380(2) 0.72024(9) 0.7066(2) 0.0582(6) Uani 1 1 d . . . . .
H5 H 0.6774 0.7161 0.7676 0.070 Uiso 1 1 calc R U . . .
C6 C 0.7973(2) 0.67326(9) 0.65579(19) 0.0488(5) Uani 1 1 d . . . . .
C7 C 0.7862(2) 0.61351(8) 0.67713(19) 0.0488(5) Uani 1 1 d . . . . .
C8 C 0.8661(3) 0.58682(9) 0.6010(2) 0.0584(6) Uani 1 1 d . . . . .
H8 H 0.8750 0.5479 0.5946 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6941(2) 0.58771(9) 0.76590(18) 0.0472(5) Uani 1 1 d . . . . .
H9 H 0.6918 0.6136 0.8342 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7355(2) 0.53118(9) 0.81480(19) 0.0525(5) Uani 1 1 d . U . . .
C11 C 0.6576(4) 0.48671(13) 0.8312(4) 0.1098(14) Uani 1 1 d . . . . .
H11 H 0.5673 0.4858 0.8128 0.132 Uiso 1 1 calc R U . . .
C12 C 0.7347(6) 0.43819(14) 0.8834(4) 0.1222(16) Uani 1 1 d D . . . .
H12A H 0.6891 0.4219 0.9508 0.147 Uiso 1 1 calc R U . . .
H12B H 0.7479 0.4091 0.8239 0.147 Uiso 1 1 calc R U . . .
C13 C 0.8600(4) 0.46286(17) 0.9215(4) 0.1135(14) Uani 1 1 d D . . . .
H13A H 0.9332 0.4389 0.8985 0.136 Uiso 1 1 calc R U . . .
H13B H 0.8633 0.4677 1.0077 0.136 Uiso 1 1 calc R U . . .
C14 C 0.8677(3) 0.52003(16) 0.8586(4) 0.1040(12) Uani 1 1 d . U . . .
H14A H 0.8967 0.5491 0.9143 0.125 Uiso 1 1 calc R U . . .
H14B H 0.9292 0.5185 0.7931 0.125 Uiso 1 1 calc R U . . .
C15 C 0.4558(3) 0.60895(12) 0.7728(2) 0.0690(7) Uani 1 1 d . . . . .
C16 C 0.2244(5) 0.6274(3) 0.7638(5) 0.1421(18) Uani 1 1 d . . . . .
H16A H 0.1441 0.6069 0.7424 0.171 Uiso 1 1 calc R U . . .
H16B H 0.2314 0.6297 0.8503 0.171 Uiso 1 1 calc R U . . .
C17 C 0.2213(6) 0.6811(3) 0.7140(6) 0.175(3) Uani 1 1 d . . . . .
H17A H 0.2308 0.6784 0.6289 0.263 Uiso 1 1 calc R U . . .
H17B H 0.2927 0.7032 0.7475 0.263 Uiso 1 1 calc R U . . .
H17C H 0.1383 0.6988 0.7313 0.263 Uiso 1 1 calc R U . . .
C18 C 0.5171(3) 0.58606(10) 0.5031(2) 0.0607(6) Uani 1 1 d . . . . .
C19 C 0.4927(5) 0.67422(14) 0.4086(3) 0.1047(12) Uani 1 1 d . . . . .
H19A H 0.5585 0.6664 0.3488 0.126 Uiso 1 1 calc R U . . .
H19B H 0.4062 0.6639 0.3758 0.126 Uiso 1 1 calc R U . . .
C20 C 0.4947(6) 0.73268(17) 0.4382(5) 0.156(2) Uani 1 1 d . . . . .
H20A H 0.4749 0.7546 0.3677 0.234 Uiso 1 1 calc R U . . .
H20B H 0.5809 0.7427 0.4691 0.234 Uiso 1 1 calc R U . . .
H20C H 0.4295 0.7402 0.4975 0.234 Uiso 1 1 calc R U . . .
C21 C 0.8923(3) 0.60657(13) 0.2974(3) 0.0789(8) Uani 1 1 d . . . . .
C22 C 0.8701(4) 0.65216(17) 0.2252(3) 0.1066(12) Uani 1 1 d . . . . .
H22 H 0.9204 0.6848 0.2341 0.128 Uiso 1 1 calc R U . . .
C23 C 0.7695(6) 0.6485(3) 0.1372(4) 0.1413(18) Uani 1 1 d . . . . .
H23 H 0.7516 0.6790 0.0873 0.170 Uiso 1 1 calc R U . . .
C24 C 0.6978(5) 0.5998(3) 0.1250(5) 0.1374(18) Uani 1 1 d . . . . .
H24 H 0.6310 0.5974 0.0667 0.165 Uiso 1 1 calc R U . . .
C25 C 0.7232(5) 0.5547(3) 0.1976(5) 0.1324(17) Uani 1 1 d . . . . .
H25 H 0.6744 0.5217 0.1874 0.159 Uiso 1 1 calc R U . . .
C26 C 0.8191(4) 0.55728(17) 0.2850(4) 0.1012(11) Uani 1 1 d . . . . .
H26 H 0.8351 0.5267 0.3352 0.121 Uiso 1 1 calc R U . . .
H2 H 0.533(3) 0.5237(12) 0.609(2) 0.067(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.418(2) . ?
S1 O6 1.419(2) . ?
S1 N3 1.655(2) . ?
S1 C21 1.747(4) . ?
O1 C15 1.208(3) . ?
O2 C15 1.337(3) . ?
O2 C16 1.464(5) . ?
O3 C18 1.207(3) . ?
O4 C18 1.324(3) . ?
O4 C19 1.449(3) . ?
N1 C15 1.350(3) . ?
N1 N2 1.381(3) . ?
N1 C9 1.472(3) . ?
N2 C18 1.344(3) . ?
N2 H2 0.83(3) . ?
N3 C8 1.410(3) . ?
N3 C1 1.416(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.403(3) . ?
C2 C3 1.376(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.441(3) . ?
C7 C8 1.342(3) . ?
C7 C9 1.503(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.503(3) . ?
C9 H9 0.9800 . ?
C10 C11 1.330(4) . ?
C10 C14 1.436(4) . ?
C11 C12 1.500(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.449(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.529(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C17 1.389(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 C20 1.424(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.364(5) . ?
C21 C26 1.388(5) . ?
C22 C23 1.401(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.361(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

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 O6 120.85(14) . . ?
O5 S1 N3 105.33(11) . . ?
O6 S1 N3 106.50(11) . . ?
O5 S1 C21 108.78(16) . . ?
O6 S1 C21 109.46(14) . . ?
N3 S1 C21 104.66(13) . . ?
C15 O2 C16 116.0(3) . . ?
C18 O4 C19 115.9(2) . . ?
C15 N1 N2 121.3(2) . . ?
C15 N1 C9 121.13(19) . . ?
N2 N1 C9 117.55(18) . . ?
C18 N2 N1 122.8(2) . . ?
C18 N2 H2 120.2(19) . . ?
N1 N2 H2 116.5(19) . . ?
C8 N3 C1 107.98(18) . . ?
C8 N3 S1 122.55(16) . . ?
C1 N3 S1 126.81(16) . . ?
C2 C1 C6 122.4(2) . . ?
C2 C1 N3 131.0(2) . . ?
C6 C1 N3 106.53(18) . . ?
C3 C2 C1 116.8(2) . . ?
C3 C2 H2A 121.6 . . ?
C1 C2 H2A 121.6 . . ?
C2 C3 C4 121.8(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.8(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C7 133.1(2) . . ?
C1 C6 C7 107.87(18) . . ?
C8 C7 C6 107.97(19) . . ?
C8 C7 C9 127.89(19) . . ?
C6 C7 C9 124.06(19) . . ?
C7 C8 N3 109.55(19) . . ?
C7 C8 H8 125.2 . . ?
N3 C8 H8 125.2 . . ?
N1 C9 C10 111.31(18) . . ?
N1 C9 C7 109.75(18) . . ?
C10 C9 C7 115.55(18) . . ?
N1 C9 H9 106.6 . . ?
C10 C9 H9 106.6 . . ?
C7 C9 H9 106.6 . . ?
C11 C10 C14 110.8(3) . . ?
C11 C10 C9 126.6(3) . . ?
C14 C10 C9 122.5(2) . . ?
C10 C11 C12 111.0(4) . . ?
C10 C11 H11 124.5 . . ?
C12 C11 H11 124.5 . . ?
C13 C12 C11 104.3(3) . . ?
C13 C12 H12A 110.9 . . ?
C11 C12 H12A 110.9 . . ?
C13 C12 H12B 110.9 . . ?
C11 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C12 C13 C14 106.0(3) . . ?
C12 C13 H13A 110.5 . . ?
C14 C13 H13A 110.5 . . ?
C12 C13 H13B 110.5 . . ?
C14 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C10 C14 C13 105.3(3) . . ?
C10 C14 H14A 110.7 . . ?
C13 C14 H14A 110.7 . . ?
C10 C14 H14B 110.7 . . ?
C13 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
O1 C15 O2 125.4(3) . . ?
O1 C15 N1 123.0(3) . . ?
O2 C15 N1 111.6(2) . . ?
C17 C16 O2 106.9(5) . . ?
C17 C16 H16A 110.3 . . ?
O2 C16 H16A 110.3 . . ?
C17 C16 H16B 110.3 . . ?
O2 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
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 . . ?
O3 C18 O4 125.0(2) . . ?
O3 C18 N2 122.2(2) . . ?
O4 C18 N2 112.8(2) . . ?
C20 C19 O4 109.0(3) . . ?
C20 C19 H19A 109.9 . . ?
O4 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
O4 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 121.8(4) . . ?
C22 C21 S1 119.8(3) . . ?
C26 C21 S1 118.4(3) . . ?
C21 C22 C23 118.2(4) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C21 118.6(4) . . ?
C25 C26 H26 120.7 . . ?
C21 C26 H26 120.7 . . ?

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
C15 N1 N2 C18 75.0(3) . . . . ?
C9 N1 N2 C18 -106.4(3) . . . . ?
O5 S1 N3 C8 -33.0(3) . . . . ?
O6 S1 N3 C8 -162.5(2) . . . . ?
C21 S1 N3 C8 81.6(2) . . . . ?
O5 S1 N3 C1 167.7(2) . . . . ?
O6 S1 N3 C1 38.3(3) . . . . ?
C21 S1 N3 C1 -77.6(2) . . . . ?
C8 N3 C1 C2 -178.7(3) . . . . ?
S1 N3 C1 C2 -17.0(4) . . . . ?
C8 N3 C1 C6 2.9(3) . . . . ?
S1 N3 C1 C6 164.65(19) . . . . ?
C6 C1 C2 C3 0.0(4) . . . . ?
N3 C1 C2 C3 -178.2(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C5 C6 C7 -179.9(3) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
N3 C1 C6 C5 178.5(2) . . . . ?
C2 C1 C6 C7 179.8(2) . . . . ?
N3 C1 C6 C7 -1.6(3) . . . . ?
C5 C6 C7 C8 179.5(3) . . . . ?
C1 C6 C7 C8 -0.4(3) . . . . ?
C5 C6 C7 C9 2.4(4) . . . . ?
C1 C6 C7 C9 -177.4(2) . . . . ?
C6 C7 C8 N3 2.2(3) . . . . ?
C9 C7 C8 N3 179.2(2) . . . . ?
C1 N3 C8 C7 -3.3(3) . . . . ?
S1 N3 C8 C7 -165.92(19) . . . . ?
C15 N1 C9 C10 105.2(2) . . . . ?
N2 N1 C9 C10 -73.3(2) . . . . ?
C15 N1 C9 C7 -125.6(2) . . . . ?
N2 N1 C9 C7 55.9(2) . . . . ?
C8 C7 C9 N1 -97.5(3) . . . . ?
C6 C7 C9 N1 79.0(3) . . . . ?
C8 C7 C9 C10 29.3(3) . . . . ?
C6 C7 C9 C10 -154.2(2) . . . . ?
N1 C9 C10 C11 -11.2(4) . . . . ?
C7 C9 C10 C11 -137.2(3) . . . . ?
N1 C9 C10 C14 173.5(2) . . . . ?
C7 C9 C10 C14 47.4(3) . . . . ?
C14 C10 C11 C12 -3.4(4) . . . . ?
C9 C10 C11 C12 -179.2(3) . . . . ?
C10 C11 C12 C13 12.7(5) . . . . ?
C11 C12 C13 C14 -16.0(5) . . . . ?
C11 C10 C14 C13 -6.9(4) . . . . ?
C9 C10 C14 C13 169.1(3) . . . . ?
C12 C13 C14 C10 14.6(4) . . . . ?
C16 O2 C15 O1 6.9(5) . . . . ?
C16 O2 C15 N1 -173.2(3) . . . . ?
N2 N1 C15 O1 -176.4(3) . . . . ?
C9 N1 C15 O1 5.0(4) . . . . ?
N2 N1 C15 O2 3.6(4) . . . . ?
C9 N1 C15 O2 -174.9(2) . . . . ?
C15 O2 C16 C17 83.8(5) . . . . ?
C19 O4 C18 O3 2.1(4) . . . . ?
C19 O4 C18 N2 -177.9(3) . . . . ?
N1 N2 C18 O3 -176.8(2) . . . . ?
N1 N2 C18 O4 3.2(4) . . . . ?
C18 O4 C19 C20 177.2(4) . . . . ?
O5 S1 C21 C22 -151.6(3) . . . . ?
O6 S1 C21 C22 -17.6(3) . . . . ?
N3 S1 C21 C22 96.2(3) . . . . ?
O5 S1 C21 C26 28.9(3) . . . . ?
O6 S1 C21 C26 162.9(2) . . . . ?
N3 S1 C21 C26 -83.3(2) . . . . ?
C26 C21 C22 C23 0.5(5) . . . . ?
S1 C21 C22 C23 -178.9(3) . . . . ?
C21 C22 C23 C24 -0.7(7) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C23 C24 C25 C26 1.0(7) . . . . ?
C24 C25 C26 C21 -1.1(6) . . . . ?
C22 C21 C26 C25 0.3(5) . . . . ?
S1 C21 C26 C25 179.8(3) . . . . ?

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
N2 H2 O3 0.83(3) 2.05(3) 2.874(3) 171(3) 3_666
C8 H8 O5 0.93 2.52 3.442(3) 171.1 3_766
C2 H2A O6 0.93 2.48 3.042(3) 118.9 .
C2 H2A O6 0.93 2.48 3.042(3) 118.9 .
C8 H8 O5 0.93 2.52 3.442(3) 171.1 3_766
N2 H2 O3 0.83(3) 2.05(3) 2.874(3) 171(3) 3_666

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.037

_shelxl_version_number           2013-4



