# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1485460'
_audit_update_record             
;
2016-06-14 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Br N O5 S'
_chemical_formula_weight         568.47

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   8.1874(4)
_cell_length_b                   22.8006(8)
_cell_length_c                   13.6393(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.001(2)
_cell_angle_gamma                90.00
_cell_volume                     2545.76(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4554
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    1.737
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7227
_exptl_absorpt_correction_T_max  0.8187
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24694
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.70
_reflns_number_total             6547
_reflns_number_gt                5323
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+(0.0497P)²+0.8249P] 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         6547
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_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
Br1 Br 0.73136(3) 0.038407(9) 0.020468(14) 0.03439(8) Uani 1 1 d . . .
S1 S 0.23633(5) 0.172668(19) 0.76998(3) 0.01862(9) Uani 1 1 d . . .
O1 O 0.39054(16) 0.16376(5) 0.42050(9) 0.0242(3) Uani 1 1 d . . .
O2 O 0.37431(15) 0.13524(6) 0.75667(9) 0.0261(3) Uani 1 1 d . . .
O3 O 0.24048(17) 0.23243(6) 0.73789(9) 0.0267(3) Uani 1 1 d . . .
O4 O -0.1921(2) 0.14456(7) 0.45795(11) 0.0384(4) Uani 1 1 d . . .
O5 O -0.03165(16) 0.21230(6) 0.53116(9) 0.0251(3) Uani 1 1 d . . .
N1 N 0.08306(17) 0.14141(6) 0.71051(10) 0.0172(3) Uani 1 1 d . . .
C1 C 0.5719(2) 0.13109(8) 0.26081(13) 0.0209(3) Uani 1 1 d . . .
H1 H 0.5831 0.1699 0.2852 0.025 Uiso 1 1 calc R . .
C2 C 0.6478(2) 0.11569(8) 0.17442(13) 0.0228(4) Uani 1 1 d . . .
H2 H 0.7109 0.1435 0.1397 0.027 Uiso 1 1 calc R . .
C3 C 0.6299(2) 0.05909(8) 0.13981(12) 0.0225(4) Uani 1 1 d . . .
C4 C 0.5413(2) 0.01724(8) 0.18994(13) 0.0253(4) Uani 1 1 d . . .
H4 H 0.5321 -0.0217 0.1656 0.030 Uiso 1 1 calc R . .
C5 C 0.4662(2) 0.03337(8) 0.27650(13) 0.0221(4) Uani 1 1 d . . .
H5 H 0.4052 0.0051 0.3117 0.027 Uiso 1 1 calc R . .
C6 C 0.4794(2) 0.09053(7) 0.31239(12) 0.0179(3) Uani 1 1 d . . .
C7 C 0.3960(2) 0.11118(7) 0.40309(12) 0.0175(3) Uani 1 1 d . . .
C8 C 0.3194(2) 0.06830(7) 0.47011(12) 0.0196(3) Uani 1 1 d . . .
H8 H 0.3298 0.0274 0.4584 0.023 Uiso 1 1 calc R . .
C9 C 0.23564(19) 0.08753(7) 0.54713(12) 0.0172(3) Uani 1 1 d . . .
H9 H 0.2298 0.1288 0.5554 0.021 Uiso 1 1 calc R . .
C10 C 0.1519(2) 0.05179(7) 0.61997(12) 0.0167(3) Uani 1 1 d . . .
C11 C 0.1384(2) -0.00922(8) 0.61121(12) 0.0204(3) Uani 1 1 d . . .
H11 H 0.1850 -0.0283 0.5564 0.024 Uiso 1 1 calc R . .
C12 C 0.0590(2) -0.04227(8) 0.68039(14) 0.0240(4) Uani 1 1 d . . .
H12 H 0.0497 -0.0835 0.6723 0.029 Uiso 1 1 calc R . .
C13 C -0.0075(2) -0.01529(8) 0.76208(14) 0.0251(4) Uani 1 1 d . . .
H13 H -0.0604 -0.0382 0.8103 0.030 Uiso 1 1 calc R . .
C14 C 0.0035(2) 0.04500(8) 0.77284(13) 0.0219(4) Uani 1 1 d . . .
H14 H -0.0422 0.0636 0.8284 0.026 Uiso 1 1 calc R . .
C15 C 0.08151(19) 0.07836(7) 0.70225(12) 0.0166(3) Uani 1 1 d . . .
C16 C 0.1910(2) 0.17325(7) 0.89587(12) 0.0174(3) Uani 1 1 d . . .
C17 C 0.2518(2) 0.12898(8) 0.95654(13) 0.0212(3) Uani 1 1 d . . .
H17 H 0.3107 0.0970 0.9299 0.025 Uiso 1 1 calc R . .
C18 C 0.2251(2) 0.13219(8) 1.05633(13) 0.0230(4) Uani 1 1 d . . .
H18 H 0.2678 0.1024 1.0982 0.028 Uiso 1 1 calc R . .
C19 C 0.1367(2) 0.17837(8) 1.09650(12) 0.0202(3) Uani 1 1 d . . .
C20 C 0.0730(2) 0.22117(7) 1.03383(12) 0.0198(3) Uani 1 1 d . . .
H20 H 0.0102 0.2523 1.0600 0.024 Uiso 1 1 calc R . .
C21 C 0.0996(2) 0.21901(7) 0.93392(12) 0.0193(3) Uani 1 1 d . . .
H21 H 0.0558 0.2485 0.8918 0.023 Uiso 1 1 calc R . .
C22 C 0.1140(2) 0.18339(9) 1.20555(13) 0.0290(4) Uani 1 1 d . . .
H22A H 0.1795 0.2161 1.2311 0.043 Uiso 1 1 calc R . .
H22B H 0.1492 0.1469 1.2374 0.043 Uiso 1 1 calc R . .
H22C H -0.0016 0.1904 1.2190 0.043 Uiso 1 1 calc R . .
C23 C -0.0772(2) 0.17096(8) 0.71651(13) 0.0216(3) Uani 1 1 d . . .
H23A H -0.0619 0.2140 0.7144 0.026 Uiso 1 1 calc R . .
H23B H -0.1292 0.1609 0.7793 0.026 Uiso 1 1 calc R . .
C24 C -0.1854(2) 0.15190(8) 0.63238(14) 0.0241(4) Uani 1 1 d . . .
C25 C -0.3204(2) 0.12078(10) 0.64565(19) 0.0375(5) Uani 1 1 d . . .
H25A H -0.3859 0.1093 0.5908 0.045 Uiso 1 1 calc R . .
H25B H -0.3514 0.1100 0.7100 0.045 Uiso 1 1 calc R . .
C26 C -0.1390(2) 0.16831(8) 0.53104(14) 0.0249(4) Uani 1 1 d . . .
C27 C 0.0285(3) 0.22914(10) 0.43571(14) 0.0322(5) Uani 1 1 d . . .
H27A H -0.0641 0.2367 0.3897 0.039 Uiso 1 1 calc R . .
H27B H 0.0965 0.1974 0.4084 0.039 Uiso 1 1 calc R . .
C28 C 0.1277(3) 0.28341(11) 0.44972(17) 0.0411(5) Uani 1 1 d . . .
H28A H 0.0600 0.3141 0.4787 0.062 Uiso 1 1 calc R . .
H28B H 0.1675 0.2968 0.3862 0.062 Uiso 1 1 calc R . .
H28C H 0.2209 0.2750 0.4936 0.062 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
Br1 C3 1.8997(16) . ?
S1 O2 1.4298(13) . ?
S1 O3 1.4317(14) . ?
S1 N1 1.6448(15) . ?
S1 C16 1.7629(16) . ?
O1 C7 1.223(2) . ?
O4 C26 1.209(2) . ?
O5 C26 1.334(2) . ?
O5 C27 1.451(2) . ?
N1 C15 1.442(2) . ?
N1 C23 1.479(2) . ?
C1 C2 1.387(2) . ?
C1 C6 1.394(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(3) . ?
C4 C5 1.390(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.499(2) . ?
C7 C8 1.485(2) . ?
C8 C9 1.338(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.464(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(2) . ?
C10 C15 1.408(2) . ?
C11 C12 1.379(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(2) . ?
C14 H14 0.9500 . ?
C16 C21 1.390(2) . ?
C16 C17 1.392(2) . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(2) . ?
C19 C22 1.506(2) . ?
C20 C21 1.385(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.502(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.328(3) . ?
C24 C26 1.488(3) . ?
C25 H25A 0.9500 . ?
C25 H25B 0.9500 . ?
C27 C28 1.491(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
O2 S1 O3 120.41(8) . . ?
O2 S1 N1 106.05(7) . . ?
O3 S1 N1 106.47(8) . . ?
O2 S1 C16 107.96(8) . . ?
O3 S1 C16 107.28(8) . . ?
N1 S1 C16 108.17(7) . . ?
C26 O5 C27 115.57(15) . . ?
C15 N1 C23 116.87(13) . . ?
C15 N1 S1 118.43(11) . . ?
C23 N1 S1 116.45(11) . . ?
C2 C1 C6 121.09(16) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C3 C2 C1 118.72(16) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 121.87(16) . . ?
C2 C3 Br1 118.66(13) . . ?
C4 C3 Br1 119.47(14) . . ?
C3 C4 C5 118.66(17) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 120.82(16) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.81(15) . . ?
C1 C6 C7 117.87(15) . . ?
C5 C6 C7 123.30(15) . . ?
O1 C7 C8 120.58(14) . . ?
O1 C7 C6 119.11(15) . . ?
C8 C7 C6 120.30(14) . . ?
C9 C8 C7 119.68(15) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 127.05(16) . . ?
C8 C9 H9 116.5 . . ?
C10 C9 H9 116.5 . . ?
C11 C10 C15 117.55(15) . . ?
C11 C10 C9 122.15(15) . . ?
C15 C10 C9 120.30(15) . . ?
C12 C11 C10 121.46(16) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 120.13(16) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.84(16) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 119.94(16) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 121.06(16) . . ?
C14 C15 N1 119.64(14) . . ?
C10 C15 N1 119.22(14) . . ?
C21 C16 C17 120.77(15) . . ?
C21 C16 S1 119.55(13) . . ?
C17 C16 S1 119.64(13) . . ?
C18 C17 C16 119.04(16) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.19(16) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 118.63(15) . . ?
C20 C19 C22 120.08(16) . . ?
C18 C19 C22 121.26(17) . . ?
C21 C20 C19 121.02(16) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C16 119.29(16) . . ?
C20 C21 H21 120.4 . . ?
C16 C21 H21 120.4 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 109.76(13) . . ?
N1 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
N1 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C26 119.18(19) . . ?
C25 C24 C23 122.11(19) . . ?
C26 C24 C23 118.71(16) . . ?
C24 C25 H25A 120.0 . . ?
C24 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
O4 C26 O5 124.44(19) . . ?
O4 C26 C24 124.03(19) . . ?
O5 C26 C24 111.54(15) . . ?
O5 C27 C28 107.28(16) . . ?
O5 C27 H27A 110.3 . . ?
C28 C27 H27A 110.3 . . ?
O5 C27 H27B 110.3 . . ?
C28 C27 H27B 110.3 . . ?
H27A C27 H27B 108.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 C15 30.17(14) . . . . ?
O3 S1 N1 C15 159.54(12) . . . . ?
C16 S1 N1 C15 -85.43(13) . . . . ?
O2 S1 N1 C23 177.68(12) . . . . ?
O3 S1 N1 C23 -52.95(14) . . . . ?
C16 S1 N1 C23 62.08(14) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C1 C2 C3 Br1 179.09(14) . . . . ?
C2 C3 C4 C5 1.2(3) . . . . ?
Br1 C3 C4 C5 -179.19(14) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C2 C1 C6 C7 -177.72(16) . . . . ?
C4 C5 C6 C1 -1.2(3) . . . . ?
C4 C5 C6 C7 177.54(17) . . . . ?
C1 C6 C7 O1 11.0(2) . . . . ?
C5 C6 C7 O1 -167.69(17) . . . . ?
C1 C6 C7 C8 -169.67(16) . . . . ?
C5 C6 C7 C8 11.6(3) . . . . ?
O1 C7 C8 C9 3.9(3) . . . . ?
C6 C7 C8 C9 -175.41(16) . . . . ?
C7 C8 C9 C10 179.62(16) . . . . ?
C8 C9 C10 C11 -5.9(3) . . . . ?
C8 C9 C10 C15 174.08(17) . . . . ?
C15 C10 C11 C12 0.0(3) . . . . ?
C9 C10 C11 C12 -179.92(16) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C14 C15 C10 -0.8(3) . . . . ?
C13 C14 C15 N1 175.89(16) . . . . ?
C11 C10 C15 C14 0.9(2) . . . . ?
C9 C10 C15 C14 -179.12(16) . . . . ?
C11 C10 C15 N1 -175.80(15) . . . . ?
C9 C10 C15 N1 4.2(2) . . . . ?
C23 N1 C15 C14 -56.2(2) . . . . ?
S1 N1 C15 C14 91.19(17) . . . . ?
C23 N1 C15 C10 120.57(16) . . . . ?
S1 N1 C15 C10 -92.06(17) . . . . ?
O2 S1 C16 C21 159.52(13) . . . . ?
O3 S1 C16 C21 28.37(16) . . . . ?
N1 S1 C16 C21 -86.13(15) . . . . ?
O2 S1 C16 C17 -18.35(16) . . . . ?
O3 S1 C16 C17 -149.50(14) . . . . ?
N1 S1 C16 C17 96.00(15) . . . . ?
C21 C16 C17 C18 -2.4(3) . . . . ?
S1 C16 C17 C18 175.45(14) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C17 C18 C19 C22 -177.23(17) . . . . ?
C18 C19 C20 C21 -1.5(3) . . . . ?
C22 C19 C20 C21 176.65(17) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C17 C16 C21 C20 1.8(3) . . . . ?
S1 C16 C21 C20 -176.03(13) . . . . ?
C15 N1 C23 C24 -53.00(19) . . . . ?
S1 N1 C23 C24 158.98(12) . . . . ?
N1 C23 C24 C25 114.11(19) . . . . ?
N1 C23 C24 C26 -65.6(2) . . . . ?
C27 O5 C26 O4 -3.4(3) . . . . ?
C27 O5 C26 C24 176.50(14) . . . . ?
C25 C24 C26 O4 -18.1(3) . . . . ?
C23 C24 C26 O4 161.68(17) . . . . ?
C25 C24 C26 O5 162.02(17) . . . . ?
C23 C24 C26 O5 -18.3(2) . . . . ?
C26 O5 C27 C28 172.48(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.70
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.171
####################################################################### 
# 
# 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 1448208'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H27 N O4 S'
_chemical_formula_weight         473.57

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.1267(18)
_cell_length_b                   10.848(2)
_cell_length_c                   24.209(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.86(3)
_cell_angle_gamma                90.00
_cell_volume                     2396.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5822
_cell_measurement_theta_min      2.0573
_cell_measurement_theta_max      27.8864

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9667
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23695
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         27.94
_reflns_number_total             5719
_reflns_number_gt                4425
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_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)+(0.0645P)²+0.5319P] 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         5719
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1573
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.40109(6) 0.58578(5) 0.25358(2) 0.02332(16) Uani 1 1 d . . .
O1 O 0.33826(18) 0.46706(14) 0.26468(6) 0.0270(4) Uani 1 1 d . . .
O2 O 0.55722(17) 0.59563(15) 0.24687(7) 0.0289(4) Uani 1 1 d . . .
O3 O 0.2587(2) 0.66539(15) 0.06278(7) 0.0406(5) Uani 1 1 d . . .
O4 O 0.11189(19) 0.82862(15) 0.07475(7) 0.0315(4) Uani 1 1 d . . .
N1 N 0.3263(2) 0.63936(17) 0.19552(8) 0.0226(4) Uani 1 1 d . . .
C1 C 0.3422(2) 0.6873(2) 0.30530(9) 0.0240(5) Uani 1 1 d . . .
C2 C 0.2186(3) 0.6593(2) 0.33599(10) 0.0304(5) Uani 1 1 d . . .
H2 H 0.1706 0.5822 0.3314 0.036 Uiso 1 1 calc R . .
C3 C 0.1661(3) 0.7451(2) 0.37338(10) 0.0347(6) Uani 1 1 d . . .
H3 H 0.0816 0.7260 0.3942 0.042 Uiso 1 1 calc R . .
C4 C 0.2348(3) 0.8587(2) 0.38096(10) 0.0311(6) Uani 1 1 d . . .
C5 C 0.3586(3) 0.8843(2) 0.34995(10) 0.0318(6) Uani 1 1 d . . .
H5 H 0.4065 0.9614 0.3546 0.038 Uiso 1 1 calc R . .
C6 C 0.4138(3) 0.7999(2) 0.31250(10) 0.0274(5) Uani 1 1 d . . .
H6 H 0.4991 0.8186 0.2921 0.033 Uiso 1 1 calc R . .
C7 C 0.1768(3) 0.9512(3) 0.42136(11) 0.0431(7) Uani 1 1 d . . .
H7A H 0.1989 0.9237 0.4591 0.065 Uiso 1 1 calc R . .
H7B H 0.0705 0.9590 0.4163 0.065 Uiso 1 1 calc R . .
H7C H 0.2232 1.0314 0.4150 0.065 Uiso 1 1 calc R . .
C8 C 0.1707(2) 0.66201(19) 0.19765(9) 0.0203(4) Uani 1 1 d . . .
C9 C 0.0728(2) 0.5649(2) 0.20387(9) 0.0227(5) Uani 1 1 d . . .
H9 H 0.1074 0.4823 0.2043 0.027 Uiso 1 1 calc R . .
C10 C -0.0760(3) 0.5889(2) 0.20941(9) 0.0256(5) Uani 1 1 d . . .
H10 H -0.1426 0.5226 0.2141 0.031 Uiso 1 1 calc R . .
C11 C -0.1277(3) 0.7096(2) 0.20807(9) 0.0267(5) Uani 1 1 d . . .
H11 H -0.2288 0.7260 0.2132 0.032 Uiso 1 1 calc R . .
C12 C -0.0304(2) 0.8058(2) 0.19915(9) 0.0240(5) Uani 1 1 d . . .
H12 H -0.0664 0.8878 0.1967 0.029 Uiso 1 1 calc R . .
C13 C 0.1187(2) 0.78408(19) 0.19373(8) 0.0200(4) Uani 1 1 d . . .
C14 C 0.2329(2) 0.87704(19) 0.17833(9) 0.0204(4) Uani 1 1 d . . .
H14 H 0.2990 0.8870 0.2113 0.024 Uiso 1 1 calc R . .
C15 C 0.1967(2) 1.00739(19) 0.15744(9) 0.0215(5) Uani 1 1 d . . .
H15A H 0.1019 1.0092 0.1371 0.026 Uiso 1 1 calc R . .
H15B H 0.1940 1.0674 0.1882 0.026 Uiso 1 1 calc R . .
C16 C 0.3241(2) 1.03295(19) 0.11935(8) 0.0200(4) Uani 1 1 d . . .
C17 C 0.3995(2) 0.9298(2) 0.10811(9) 0.0250(5) Uani 1 1 d . . .
H17 H 0.4873 0.9274 0.0876 0.030 Uiso 1 1 calc R . .
C18 C 0.3256(2) 0.81777(19) 0.13263(9) 0.0224(5) Uani 1 1 d . . .
C19 C 0.4205(3) 0.7187(2) 0.15941(10) 0.0294(5) Uani 1 1 d . . .
H19A H 0.4664 0.6676 0.1306 0.035 Uiso 1 1 calc R . .
H19B H 0.4994 0.7575 0.1819 0.035 Uiso 1 1 calc R . .
C20 C 0.2302(3) 0.7597(2) 0.08665(9) 0.0269(5) Uani 1 1 d . . .
C21 C 0.0079(3) 0.7809(3) 0.03393(12) 0.0465(8) Uani 1 1 d . . .
H21A H -0.0134 0.6930 0.0414 0.056 Uiso 1 1 calc R . .
H21B H 0.0486 0.7879 -0.0036 0.056 Uiso 1 1 calc R . .
C22 C -0.1281(4) 0.8558(4) 0.03819(16) 0.0734(12) Uani 1 1 d . . .
H22A H -0.1657 0.8500 0.0758 0.110 Uiso 1 1 calc R . .
H22B H -0.2020 0.8247 0.0119 0.110 Uiso 1 1 calc R . .
H22C H -0.1062 0.9421 0.0296 0.110 Uiso 1 1 calc R . .
C23 C 0.3486(2) 1.15657(19) 0.09561(9) 0.0216(5) Uani 1 1 d . . .
C24 C 0.4535(3) 1.1771(2) 0.05487(9) 0.0244(5) Uani 1 1 d . . .
H24 H 0.5144 1.1110 0.0435 0.029 Uiso 1 1 calc R . .
C25 C 0.4697(3) 1.2921(2) 0.03097(10) 0.0284(5) Uani 1 1 d . . .
H25 H 0.5410 1.3044 0.0033 0.034 Uiso 1 1 calc R . .
C26 C 0.3820(3) 1.3895(2) 0.04742(10) 0.0300(5) Uani 1 1 d . . .
H26 H 0.3928 1.4684 0.0309 0.036 Uiso 1 1 calc R . .
C27 C 0.2790(3) 1.3718(2) 0.08789(10) 0.0317(6) Uani 1 1 d . . .
H27 H 0.2191 1.4386 0.0993 0.038 Uiso 1 1 calc R . .
C28 C 0.2629(3) 1.2568(2) 0.11194(10) 0.0280(5) Uani 1 1 d . . .
H28 H 0.1924 1.2457 0.1400 0.034 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 1.4367(16) . ?
S1 O2 1.4405(16) . ?
S1 N1 1.6583(19) . ?
S1 C1 1.758(2) . ?
O3 C20 1.206(3) . ?
O4 C20 1.341(3) . ?
O4 C21 1.455(3) . ?
N1 C8 1.443(3) . ?
N1 C19 1.506(3) . ?
C1 C2 1.394(3) . ?
C1 C6 1.395(3) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C4 C7 1.503(3) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.391(3) . ?
C8 C13 1.410(3) . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.502(3) . ?
C14 C15 1.536(3) . ?
C14 C18 1.543(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.520(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.344(3) . ?
C16 C23 1.477(3) . ?
C17 C18 1.515(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.519(3) . ?
C18 C20 1.538(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C22 1.489(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.400(3) . ?
C23 C24 1.403(3) . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

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 119.07(10) . . ?
O1 S1 N1 108.20(10) . . ?
O2 S1 N1 105.88(10) . . ?
O1 S1 C1 107.54(10) . . ?
O2 S1 C1 110.32(11) . . ?
N1 S1 C1 104.94(10) . . ?
C20 O4 C21 117.5(2) . . ?
C8 N1 C19 119.61(17) . . ?
C8 N1 S1 114.97(14) . . ?
C19 N1 S1 117.47(15) . . ?
C2 C1 C6 120.4(2) . . ?
C2 C1 S1 120.10(18) . . ?
C6 C1 S1 119.34(18) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 118.2(2) . . ?
C3 C4 C7 120.9(2) . . ?
C5 C4 C7 120.9(2) . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 120.1(2) . . ?
C9 C8 N1 120.62(19) . . ?
C13 C8 N1 119.25(18) . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C8 118.88(19) . . ?
C12 C13 C14 126.46(19) . . ?
C8 C13 C14 114.39(19) . . ?
C13 C14 C15 123.58(18) . . ?
C13 C14 C18 106.76(17) . . ?
C15 C14 C18 105.37(17) . . ?
C13 C14 H14 106.7 . . ?
C15 C14 H14 106.7 . . ?
C18 C14 H14 106.7 . . ?
C16 C15 C14 101.82(17) . . ?
C16 C15 H15A 111.4 . . ?
C14 C15 H15A 111.4 . . ?
C16 C15 H15B 111.4 . . ?
C14 C15 H15B 111.4 . . ?
H15A C15 H15B 109.3 . . ?
C17 C16 C23 126.6(2) . . ?
C17 C16 C15 111.68(18) . . ?
C23 C16 C15 121.55(18) . . ?
C16 C17 C18 110.88(19) . . ?
C16 C17 H17 124.6 . . ?
C18 C17 H17 124.6 . . ?
C17 C18 C19 118.68(19) . . ?
C17 C18 C20 107.17(18) . . ?
C19 C18 C20 109.41(19) . . ?
C17 C18 C14 101.47(17) . . ?
C19 C18 C14 107.69(18) . . ?
C20 C18 C14 112.29(18) . . ?
N1 C19 C18 108.98(18) . . ?
N1 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
N1 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O3 C20 O4 123.3(2) . . ?
O3 C20 C18 124.8(2) . . ?
O4 C20 C18 111.88(19) . . ?
O4 C21 C22 107.1(2) . . ?
O4 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O4 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 117.8(2) . . ?
C28 C23 C16 120.4(2) . . ?
C24 C23 C16 121.8(2) . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C23 121.2(2) . . ?
C27 C28 H28 119.4 . . ?
C23 C28 H28 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 N1 C8 63.69(17) . . . . ?
O2 S1 N1 C8 -167.61(15) . . . . ?
C1 S1 N1 C8 -50.90(17) . . . . ?
O1 S1 N1 C19 -147.40(16) . . . . ?
O2 S1 N1 C19 -18.69(18) . . . . ?
C1 S1 N1 C19 98.02(17) . . . . ?
O1 S1 C1 C2 -20.1(2) . . . . ?
O2 S1 C1 C2 -151.39(18) . . . . ?
N1 S1 C1 C2 95.0(2) . . . . ?
O1 S1 C1 C6 164.61(17) . . . . ?
O2 S1 C1 C6 33.3(2) . . . . ?
N1 S1 C1 C6 -80.34(19) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?
S1 C1 C2 C3 -174.52(19) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C2 C3 C4 C7 179.7(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C7 C4 C5 C6 179.9(2) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
S1 C1 C6 C5 174.23(18) . . . . ?
C19 N1 C8 C9 145.6(2) . . . . ?
S1 N1 C8 C9 -66.2(2) . . . . ?
C19 N1 C8 C13 -34.8(3) . . . . ?
S1 N1 C8 C13 113.40(19) . . . . ?
C13 C8 C9 C10 -3.7(3) . . . . ?
N1 C8 C9 C10 175.87(19) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C12 2.3(3) . . . . ?
C10 C11 C12 C13 -2.6(3) . . . . ?
C11 C12 C13 C8 -0.3(3) . . . . ?
C11 C12 C13 C14 173.3(2) . . . . ?
C9 C8 C13 C12 3.4(3) . . . . ?
N1 C8 C13 C12 -176.16(19) . . . . ?
C9 C8 C13 C14 -170.90(19) . . . . ?
N1 C8 C13 C14 9.5(3) . . . . ?
C12 C13 C14 C15 -9.9(3) . . . . ?
C8 C13 C14 C15 163.96(19) . . . . ?
C12 C13 C14 C18 -132.0(2) . . . . ?
C8 C13 C14 C18 41.8(2) . . . . ?
C13 C14 C15 C16 -149.13(19) . . . . ?
C18 C14 C15 C16 -26.4(2) . . . . ?
C14 C15 C16 C17 13.6(2) . . . . ?
C14 C15 C16 C23 -170.80(18) . . . . ?
C23 C16 C17 C18 -170.1(2) . . . . ?
C15 C16 C17 C18 5.3(3) . . . . ?
C16 C17 C18 C19 -139.4(2) . . . . ?
C16 C17 C18 C20 96.2(2) . . . . ?
C16 C17 C18 C14 -21.7(2) . . . . ?
C13 C14 C18 C17 162.16(17) . . . . ?
C15 C14 C18 C17 29.2(2) . . . . ?
C13 C14 C18 C19 -72.5(2) . . . . ?
C15 C14 C18 C19 154.54(18) . . . . ?
C13 C14 C18 C20 48.0(2) . . . . ?
C15 C14 C18 C20 -84.9(2) . . . . ?
C8 N1 C19 C18 2.8(3) . . . . ?
S1 N1 C19 C18 -144.64(16) . . . . ?
C17 C18 C19 N1 162.53(19) . . . . ?
C20 C18 C19 N1 -74.1(2) . . . . ?
C14 C18 C19 N1 48.2(2) . . . . ?
C21 O4 C20 O3 5.0(3) . . . . ?
C21 O4 C20 C18 -176.8(2) . . . . ?
C17 C18 C20 O3 106.6(2) . . . . ?
C19 C18 C20 O3 -23.3(3) . . . . ?
C14 C18 C20 O3 -142.8(2) . . . . ?
C17 C18 C20 O4 -71.6(2) . . . . ?
C19 C18 C20 O4 158.46(18) . . . . ?
C14 C18 C20 O4 39.0(2) . . . . ?
C20 O4 C21 C22 166.2(2) . . . . ?
C17 C16 C23 C28 -178.8(2) . . . . ?
C15 C16 C23 C28 6.2(3) . . . . ?
C17 C16 C23 C24 3.5(3) . . . . ?
C15 C16 C23 C24 -171.4(2) . . . . ?
C28 C23 C24 C25 -1.1(3) . . . . ?
C16 C23 C24 C25 176.5(2) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C27 C28 C23 -0.6(4) . . . . ?
C24 C23 C28 C27 1.3(3) . . . . ?
C16 C23 C28 C27 -176.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.94
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.070
