# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 1438835'
_audit_update_record             
;
2015-11-25 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 Br N O4 S'
_chemical_formula_weight         522.40

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3385(18)
_cell_length_b                   11.1134(14)
_cell_length_c                   11.912(2)
_cell_angle_alpha                69.983(7)
_cell_angle_beta                 88.735(8)
_cell_angle_gamma                69.443(7)
_cell_volume                     1080.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    2391
_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    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    2.034
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_T_max  0.7924
_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            18589
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         35.68
_reflns_number_total             9464
_reflns_number_gt                8141
_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)+(0.0416P)²+0.1091P] 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         9464
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Br1 Br -0.029620(12) -0.088471(10) 0.721381(9) 0.02039(3) Uani 1 1 d . . .
S1 S 0.39742(3) 0.52525(2) 0.74821(2) 0.01306(4) Uani 1 1 d . . .
O1 O 0.26892(8) 0.55029(8) 0.81636(7) 0.01930(13) Uani 1 1 d . . .
O2 O 0.43044(10) 0.64250(8) 0.67450(7) 0.02184(14) Uani 1 1 d . . .
O3 O 0.12431(13) 0.57893(9) 0.32370(8) 0.0346(2) Uani 1 1 d . . .
O4 O 0.21605(8) 0.35995(7) 0.33364(6) 0.01641(12) Uani 1 1 d . . .
N1 N 0.38177(10) 0.43124(8) 0.66743(8) 0.01573(14) Uani 1 1 d . . .
C1 C 0.56018(10) 0.39365(10) 0.83757(8) 0.01459(15) Uani 1 1 d . . .
C2 C 0.63865(11) 0.39938(11) 0.93237(9) 0.01808(17) Uani 1 1 d . . .
H2 H 0.6106 0.4809 0.9506 0.022 Uiso 1 1 calc R . .
C3 C 0.75953(12) 0.28095(12) 0.99898(10) 0.02118(18) Uani 1 1 d . . .
H3 H 0.8152 0.2801 1.0652 0.025 Uiso 1 1 calc R . .
C4 C 0.80050(12) 0.16247(12) 0.96960(10) 0.02204(19) Uani 1 1 d . . .
H4 H 0.8834 0.0821 1.0167 0.026 Uiso 1 1 calc R . .
C5 C 0.72256(11) 0.15969(11) 0.87300(9) 0.01866(17) Uani 1 1 d . . .
H5 H 0.7520 0.0790 0.8534 0.022 Uiso 1 1 calc R . .
C6 C 0.60012(10) 0.27820(10) 0.80556(8) 0.01420(15) Uani 1 1 d . . .
C7 C 0.50033(10) 0.29892(9) 0.70250(8) 0.01346(14) Uani 1 1 d . . .
C8 C 0.50948(10) 0.21431(9) 0.64410(8) 0.01440(15) Uani 1 1 d . . .
H8 H 0.5941 0.1291 0.6666 0.017 Uiso 1 1 calc R . .
C9 C 0.39034(10) 0.24887(9) 0.54355(8) 0.01275(14) Uani 1 1 d . . .
H9 H 0.4442 0.2248 0.4763 0.015 Uiso 1 1 calc R . .
C10 C 0.29312(10) 0.40211(9) 0.49673(8) 0.01280(14) Uani 1 1 d . . .
C11 C 0.28474(10) 0.48557(9) 0.55949(8) 0.01344(14) Uani 1 1 d . . .
C12 C 0.17672(12) 0.63275(10) 0.52589(9) 0.01964(17) Uani 1 1 d . . .
H12A H 0.2243 0.6937 0.4729 0.029 Uiso 1 1 calc R . .
H12B H 0.1552 0.6550 0.5988 0.029 Uiso 1 1 calc R . .
H12C H 0.0803 0.6454 0.4841 0.029 Uiso 1 1 calc R . .
C13 C 0.29027(10) 0.16263(9) 0.58840(8) 0.01254(14) Uani 1 1 d . . .
C14 C 0.19389(11) 0.18480(10) 0.67585(9) 0.01574(15) Uani 1 1 d . . .
H14 H 0.1931 0.2520 0.7084 0.019 Uiso 1 1 calc R . .
C15 C 0.09865(12) 0.11037(10) 0.71649(9) 0.01735(16) Uani 1 1 d . . .
H15 H 0.0316 0.1274 0.7751 0.021 Uiso 1 1 calc R . .
C16 C 0.10357(11) 0.01067(10) 0.66965(8) 0.01555(15) Uani 1 1 d . . .
C17 C 0.20034(12) -0.01565(10) 0.58419(10) 0.01911(17) Uani 1 1 d . . .
H17 H 0.2039 -0.0854 0.5541 0.023 Uiso 1 1 calc R . .
C18 C 0.29245(12) 0.06221(10) 0.54312(9) 0.01756(16) Uani 1 1 d . . .
H18 H 0.3577 0.0464 0.4832 0.021 Uiso 1 1 calc R . .
C19 C 0.20108(11) 0.45913(10) 0.37870(8) 0.01584(15) Uani 1 1 d . . .
C20 C 0.13044(11) 0.40541(11) 0.21827(9) 0.01724(16) Uani 1 1 d . . .
H20A H 0.1204 0.5013 0.1715 0.021 Uiso 1 1 calc R . .
H20B H 0.0258 0.4036 0.2296 0.021 Uiso 1 1 calc R . .
C21 C 0.21046(11) 0.31401(10) 0.15025(8) 0.01454(15) Uani 1 1 d . . .
C22 C 0.12459(12) 0.31966(10) 0.05295(9) 0.01789(16) Uani 1 1 d . . .
H22 H 0.0180 0.3748 0.0362 0.021 Uiso 1 1 calc R . .
C23 C 0.19290(15) 0.24573(12) -0.01958(10) 0.0245(2) Uani 1 1 d . . .
H23 H 0.1336 0.2512 -0.0862 0.029 Uiso 1 1 calc R . .
C24 C 0.34823(15) 0.16363(13) 0.00531(11) 0.0266(2) Uani 1 1 d . . .
H24 H 0.3956 0.1131 -0.0443 0.032 Uiso 1 1 calc R . .
C25 C 0.43395(14) 0.15577(13) 0.10318(12) 0.0263(2) Uani 1 1 d . . .
H25 H 0.5399 0.0987 0.1209 0.032 Uiso 1 1 calc R . .
C26 C 0.36593(12) 0.23087(11) 0.17555(10) 0.02059(18) Uani 1 1 d . . .
H26 H 0.4255 0.2254 0.2420 0.025 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 C16 1.8986(9) . ?
S1 O2 1.4322(8) . ?
S1 O1 1.4331(8) . ?
S1 N1 1.6853(9) . ?
S1 C1 1.7398(10) . ?
O3 C19 1.2121(13) . ?
O4 C19 1.3476(12) . ?
O4 C20 1.4397(12) . ?
N1 C11 1.4052(12) . ?
N1 C7 1.4210(13) . ?
C1 C6 1.3868(14) . ?
C1 C2 1.3910(13) . ?
C2 C3 1.3847(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.3994(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3900(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.3950(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.4611(13) . ?
C7 C8 1.3283(13) . ?
C8 C9 1.5045(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.5238(13) . ?
C9 C13 1.5277(12) . ?
C9 H9 1.0000 . ?
C10 C11 1.3588(13) . ?
C10 C19 1.4759(13) . ?
C11 C12 1.5047(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.3902(13) . ?
C13 C14 1.3908(13) . ?
C14 C15 1.3903(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.3883(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.3842(15) . ?
C17 C18 1.3936(14) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.5000(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.3925(14) . ?
C21 C22 1.3951(13) . ?
C22 C23 1.3863(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.3889(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.3892(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.3926(16) . ?
C25 H25 0.9500 . ?
C26 H26 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
O2 S1 O1 117.00(5) . . ?
O2 S1 N1 110.88(5) . . ?
O1 S1 N1 110.10(5) . . ?
O2 S1 C1 112.23(5) . . ?
O1 S1 C1 111.36(5) . . ?
N1 S1 C1 92.65(4) . . ?
C19 O4 C20 115.47(8) . . ?
C11 N1 C7 121.12(8) . . ?
C11 N1 S1 124.01(7) . . ?
C7 N1 S1 113.42(6) . . ?
C6 C1 C2 123.40(9) . . ?
C6 C1 S1 111.40(7) . . ?
C2 C1 S1 125.15(8) . . ?
C3 C2 C1 117.03(10) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C2 C3 C4 120.61(9) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 121.47(10) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.44(10) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 119.02(9) . . ?
C1 C6 C7 112.70(8) . . ?
C5 C6 C7 128.27(9) . . ?
C8 C7 N1 121.16(8) . . ?
C8 C7 C6 129.13(9) . . ?
N1 C7 C6 109.71(8) . . ?
C7 C8 C9 122.19(8) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C10 110.71(7) . . ?
C8 C9 C13 109.18(7) . . ?
C10 C9 C13 111.15(7) . . ?
C8 C9 H9 108.6 . . ?
C10 C9 H9 108.6 . . ?
C13 C9 H9 108.6 . . ?
C11 C10 C19 119.57(8) . . ?
C11 C10 C9 123.27(8) . . ?
C19 C10 C9 117.14(8) . . ?
C10 C11 N1 118.41(8) . . ?
C10 C11 C12 125.90(8) . . ?
N1 C11 C12 115.68(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 118.85(8) . . ?
C18 C13 C9 121.39(8) . . ?
C14 C13 C9 119.76(8) . . ?
C15 C14 C13 121.19(9) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 118.60(9) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C17 C16 C15 121.60(9) . . ?
C17 C16 Br1 119.36(7) . . ?
C15 C16 Br1 119.02(7) . . ?
C16 C17 C18 118.72(9) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C13 C18 C17 121.02(9) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
O3 C19 O4 121.95(9) . . ?
O3 C19 C10 126.79(9) . . ?
O4 C19 C10 111.22(8) . . ?
O4 C20 C21 110.32(8) . . ?
O4 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
O4 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C26 C21 C22 119.23(9) . . ?
C26 C21 C20 123.39(9) . . ?
C22 C21 C20 117.29(9) . . ?
C23 C22 C21 120.79(10) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.87(11) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 119.67(11) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.57(11) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.85(10) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?

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 C11 -52.81(9) . . . . ?
O1 S1 N1 C11 78.27(9) . . . . ?
C1 S1 N1 C11 -167.83(8) . . . . ?
O2 S1 N1 C7 113.52(7) . . . . ?
O1 S1 N1 C7 -115.41(7) . . . . ?
C1 S1 N1 C7 -1.50(7) . . . . ?
O2 S1 C1 C6 -114.52(7) . . . . ?
O1 S1 C1 C6 112.13(7) . . . . ?
N1 S1 C1 C6 -0.67(7) . . . . ?
O2 S1 C1 C2 67.73(10) . . . . ?
O1 S1 C1 C2 -65.62(10) . . . . ?
N1 S1 C1 C2 -178.42(9) . . . . ?
C6 C1 C2 C3 -1.99(14) . . . . ?
S1 C1 C2 C3 175.50(8) . . . . ?
C1 C2 C3 C4 0.92(15) . . . . ?
C2 C3 C4 C5 0.35(17) . . . . ?
C3 C4 C5 C6 -0.63(16) . . . . ?
C2 C1 C6 C5 1.74(14) . . . . ?
S1 C1 C6 C5 -176.06(7) . . . . ?
C2 C1 C6 C7 -179.60(9) . . . . ?
S1 C1 C6 C7 2.60(10) . . . . ?
C4 C5 C6 C1 -0.37(14) . . . . ?
C4 C5 C6 C7 -178.80(10) . . . . ?
C11 N1 C7 C8 -9.86(14) . . . . ?
S1 N1 C7 C8 -176.63(7) . . . . ?
C11 N1 C7 C6 169.91(8) . . . . ?
S1 N1 C7 C6 3.15(10) . . . . ?
C1 C6 C7 C8 176.11(9) . . . . ?
C5 C6 C7 C8 -5.38(16) . . . . ?
C1 C6 C7 N1 -3.64(11) . . . . ?
C5 C6 C7 N1 174.86(9) . . . . ?
N1 C7 C8 C9 -4.13(14) . . . . ?
C6 C7 C8 C9 176.15(9) . . . . ?
C7 C8 C9 C10 16.71(12) . . . . ?
C7 C8 C9 C13 -105.97(10) . . . . ?
C8 C9 C10 C11 -18.10(12) . . . . ?
C13 C9 C10 C11 103.42(10) . . . . ?
C8 C9 C10 C19 163.77(8) . . . . ?
C13 C9 C10 C19 -74.72(10) . . . . ?
C19 C10 C11 N1 -175.46(8) . . . . ?
C9 C10 C11 N1 6.45(13) . . . . ?
C19 C10 C11 C12 6.21(14) . . . . ?
C9 C10 C11 C12 -171.88(9) . . . . ?
C7 N1 C11 C10 8.48(13) . . . . ?
S1 N1 C11 C10 173.80(7) . . . . ?
C7 N1 C11 C12 -173.02(9) . . . . ?
S1 N1 C11 C12 -7.70(12) . . . . ?
C8 C9 C13 C18 -113.59(10) . . . . ?
C10 C9 C13 C18 124.00(9) . . . . ?
C8 C9 C13 C14 66.79(11) . . . . ?
C10 C9 C13 C14 -55.62(11) . . . . ?
C18 C13 C14 C15 -1.20(14) . . . . ?
C9 C13 C14 C15 178.44(9) . . . . ?
C13 C14 C15 C16 1.28(15) . . . . ?
C14 C15 C16 C17 -0.04(15) . . . . ?
C14 C15 C16 Br1 -178.43(7) . . . . ?
C15 C16 C17 C18 -1.23(15) . . . . ?
Br1 C16 C17 C18 177.15(8) . . . . ?
C14 C13 C18 C17 -0.12(15) . . . . ?
C9 C13 C18 C17 -179.75(9) . . . . ?
C16 C17 C18 C13 1.31(16) . . . . ?
C20 O4 C19 O3 -2.17(15) . . . . ?
C20 O4 C19 C10 -179.97(8) . . . . ?
C11 C10 C19 O3 6.44(16) . . . . ?
C9 C10 C19 O3 -175.35(11) . . . . ?
C11 C10 C19 O4 -175.89(8) . . . . ?
C9 C10 C19 O4 2.32(11) . . . . ?
C19 O4 C20 C21 151.14(8) . . . . ?
O4 C20 C21 C26 -20.49(13) . . . . ?
O4 C20 C21 C22 163.02(8) . . . . ?
C26 C21 C22 C23 -1.20(15) . . . . ?
C20 C21 C22 C23 175.44(9) . . . . ?
C21 C22 C23 C24 0.75(16) . . . . ?
C22 C23 C24 C25 0.27(18) . . . . ?
C23 C24 C25 C26 -0.85(18) . . . . ?
C22 C21 C26 C25 0.62(15) . . . . ?
C20 C21 C26 C25 -175.81(10) . . . . ?
C24 C25 C26 C21 0.39(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        35.68
_diffrn_measured_fraction_theta_full 0.945
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.067
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1438830'
_audit_update_record             
;
2015-11-25 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 Br N O4 S'
_chemical_formula_weight         522.40

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   C2/c

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

_cell_length_a                   27.960(10)
_cell_length_b                   10.908(3)
_cell_length_c                   16.954(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.023(5)
_cell_angle_gamma                90.00
_cell_volume                     4431(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5119
_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    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128
_exptl_absorpt_coefficient_mu    1.985
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_T_max  0.7967
_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            21412
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         28.69
_reflns_number_total             5713
_reflns_number_gt                4950
_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)+(0.0346P)²+3.4821P] 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         5713
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_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 0.207195(6) 0.457226(15) 0.386128(11) 0.02114(5) Uani 1 1 d . . .
S1 S 0.559316(14) -0.06931(3) 0.64540(2) 0.01302(7) Uani 1 1 d . . .
O1 O 0.60633(4) -0.08350(10) 0.73679(8) 0.0203(2) Uani 1 1 d . . .
O2 O 0.57123(5) -0.05815(10) 0.57286(8) 0.0202(2) Uani 1 1 d . . .
O3 O 0.57158(5) 0.42491(10) 0.63409(9) 0.0243(3) Uani 1 1 d . . .
O4 O 0.65260(4) 0.33113(10) 0.67286(8) 0.0218(2) Uani 1 1 d . . .
N1 N 0.51878(5) 0.04746(11) 0.64029(9) 0.0133(2) Uani 1 1 d . . .
C1 C 0.34918(6) 0.24736(14) 0.48127(10) 0.0169(3) Uani 1 1 d . . .
H1 H 0.3623 0.1869 0.4565 0.020 Uiso 1 1 calc R . .
C2 C 0.29635(6) 0.29663(14) 0.42649(10) 0.0172(3) Uani 1 1 d . . .
H2 H 0.2731 0.2702 0.3647 0.021 Uiso 1 1 calc R . .
C3 C 0.27805(6) 0.38531(13) 0.46363(10) 0.0156(3) Uani 1 1 d . . .
C4 C 0.31080(6) 0.42387(14) 0.55356(11) 0.0182(3) Uani 1 1 d . . .
H4 H 0.2974 0.4840 0.5781 0.022 Uiso 1 1 calc R . .
C5 C 0.36381(6) 0.37327(14) 0.60792(10) 0.0165(3) Uani 1 1 d . . .
H5 H 0.3867 0.3992 0.6700 0.020 Uiso 1 1 calc R . .
C6 C 0.38348(6) 0.28540(13) 0.57234(10) 0.0141(3) Uani 1 1 d . . .
C7 C 0.43973(6) 0.22374(14) 0.63266(10) 0.0146(3) Uani 1 1 d . . .
H7 H 0.4561 0.2539 0.6972 0.017 Uiso 1 1 calc R . .
C8 C 0.43152(6) 0.08789(14) 0.63129(10) 0.0154(3) Uani 1 1 d . . .
H8 H 0.3994 0.0573 0.6304 0.018 Uiso 1 1 calc R . .
C9 C 0.46757(6) 0.00892(13) 0.63128(10) 0.0135(3) Uani 1 1 d . . .
C10 C 0.46247(6) -0.12375(13) 0.62068(10) 0.0146(3) Uani 1 1 d . . .
C11 C 0.41753(6) -0.19711(15) 0.60594(11) 0.0216(3) Uani 1 1 d . . .
H11 H 0.3860 -0.1622 0.6047 0.026 Uiso 1 1 calc R . .
C12 C 0.42003(7) -0.32125(16) 0.59319(13) 0.0272(4) Uani 1 1 d . . .
H12 H 0.3898 -0.3719 0.5832 0.033 Uiso 1 1 calc R . .
C13 C 0.46590(7) -0.37442(15) 0.59465(13) 0.0273(4) Uani 1 1 d . . .
H13 H 0.4661 -0.4601 0.5848 0.033 Uiso 1 1 calc R . .
C14 C 0.51124(7) -0.30321(14) 0.61034(11) 0.0214(3) Uani 1 1 d . . .
H14 H 0.5430 -0.3383 0.6125 0.026 Uiso 1 1 calc R . .
C15 C 0.50793(6) -0.17852(13) 0.62267(10) 0.0156(3) Uani 1 1 d . . .
C16 C 0.53116(6) 0.17144(13) 0.63736(10) 0.0128(3) Uani 1 1 d . . .
C17 C 0.48051(6) 0.25380(13) 0.59954(10) 0.0153(3) Uani 1 1 d . . .
H17A H 0.4599 0.2489 0.5315 0.018 Uiso 1 1 calc R . .
H17B H 0.4934 0.3395 0.6168 0.018 Uiso 1 1 calc R . .
C18 C 0.58309(6) 0.20691(13) 0.66148(10) 0.0156(3) Uani 1 1 d . . .
H18 H 0.6114 0.1460 0.6852 0.019 Uiso 1 1 calc R . .
C19 C 0.59934(6) 0.33251(14) 0.65397(10) 0.0166(3) Uani 1 1 d . . .
C20 C 0.67389(7) 0.44478(14) 0.65708(12) 0.0233(3) Uani 1 1 d . . .
H20A H 0.6422 0.4931 0.6093 0.028 Uiso 1 1 calc R . .
H20B H 0.6988 0.4248 0.6335 0.028 Uiso 1 1 calc R . .
C21 C 0.70549(6) 0.52157(14) 0.74244(11) 0.0188(3) Uani 1 1 d . . .
C22 C 0.76208(7) 0.50094(16) 0.80404(12) 0.0228(3) Uani 1 1 d . . .
H22 H 0.7803 0.4351 0.7935 0.027 Uiso 1 1 calc R . .
C23 C 0.79207(7) 0.57525(17) 0.88046(13) 0.0283(4) Uani 1 1 d . . .
H23 H 0.8306 0.5600 0.9221 0.034 Uiso 1 1 calc R . .
C24 C 0.76578(7) 0.67187(16) 0.89608(12) 0.0268(4) Uani 1 1 d . . .
H24 H 0.7863 0.7228 0.9485 0.032 Uiso 1 1 calc R . .
C25 C 0.70970(7) 0.69430(15) 0.83538(12) 0.0255(3) Uani 1 1 d . . .
H25 H 0.6917 0.7608 0.8459 0.031 Uiso 1 1 calc R . .
C26 C 0.67977(6) 0.61937(15) 0.75910(12) 0.0225(3) Uani 1 1 d . . .
H26 H 0.6412 0.6349 0.7177 0.027 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 1.8931(15) . ?
S1 O1 1.4330(12) . ?
S1 O2 1.4354(12) . ?
S1 N1 1.6773(12) . ?
S1 C15 1.7496(15) . ?
O3 C19 1.2093(19) . ?
O4 C19 1.3522(17) . ?
O4 C20 1.4585(18) . ?
N1 C16 1.4032(18) . ?
N1 C9 1.4228(17) . ?
C1 C2 1.385(2) . ?
C1 C6 1.396(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(2) . ?
C4 C5 1.394(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.5210(19) . ?
C7 C8 1.498(2) . ?
C7 C17 1.544(2) . ?
C7 H7 1.0000 . ?
C8 C9 1.326(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.456(2) . ?
C10 C15 1.389(2) . ?
C10 C11 1.399(2) . ?
C11 C12 1.379(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C16 C18 1.346(2) . ?
C16 C17 1.5125(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.469(2) . ?
C18 H18 0.9500 . ?
C20 C21 1.503(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.393(2) . ?
C21 C26 1.394(2) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(2) . ?
C25 H25 0.9500 . ?
C26 H26 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 116.55(7) . . ?
O1 S1 N1 110.90(7) . . ?
O2 S1 N1 109.90(7) . . ?
O1 S1 C15 110.86(7) . . ?
O2 S1 C15 113.32(7) . . ?
N1 S1 C15 92.83(7) . . ?
C19 O4 C20 116.80(12) . . ?
C16 N1 C9 122.27(11) . . ?
C16 N1 S1 124.14(10) . . ?
C9 N1 S1 113.39(10) . . ?
C2 C1 C6 120.89(13) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C1 C2 C3 118.77(14) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 121.63(13) . . ?
C4 C3 Br1 120.14(11) . . ?
C2 C3 Br1 118.20(11) . . ?
C3 C4 C5 118.96(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 120.70(14) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 119.05(13) . . ?
C5 C6 C7 121.14(13) . . ?
C1 C6 C7 119.66(13) . . ?
C8 C7 C6 109.26(12) . . ?
C8 C7 C17 109.91(12) . . ?
C6 C7 C17 111.30(12) . . ?
C8 C7 H7 108.8 . . ?
C6 C7 H7 108.8 . . ?
C17 C7 H7 108.8 . . ?
C9 C8 C7 122.15(13) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 N1 122.08(14) . . ?
C8 C9 C10 128.27(13) . . ?
N1 C9 C10 109.64(12) . . ?
C15 C10 C11 118.98(14) . . ?
C15 C10 C9 113.21(12) . . ?
C11 C10 C9 127.76(13) . . ?
C12 C11 C10 118.45(15) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 121.70(15) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 120.66(15) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 116.86(15) . . ?
C15 C14 H14 121.6 . . ?
C13 C14 H14 121.6 . . ?
C14 C15 C10 123.34(13) . . ?
C14 C15 S1 126.16(12) . . ?
C10 C15 S1 110.48(11) . . ?
C18 C16 N1 120.89(13) . . ?
C18 C16 C17 125.84(13) . . ?
N1 C16 C17 113.16(12) . . ?
C16 C17 C7 115.17(12) . . ?
C16 C17 H17A 108.5 . . ?
C7 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
C7 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C16 C18 C19 125.09(13) . . ?
C16 C18 H18 117.5 . . ?
C19 C18 H18 117.5 . . ?
O3 C19 O4 123.07(14) . . ?
O3 C19 C18 128.20(13) . . ?
O4 C19 C18 108.73(12) . . ?
O4 C20 C21 112.96(13) . . ?
O4 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
O4 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C26 118.47(15) . . ?
C22 C21 C20 120.57(15) . . ?
C26 C21 C20 120.86(14) . . ?
C23 C22 C21 120.84(16) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.91(16) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.10(17) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.80(16) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.88(15) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?

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 C16 77.80(13) . . . . ?
O2 S1 N1 C16 -52.52(13) . . . . ?
C15 S1 N1 C16 -168.59(12) . . . . ?
O1 S1 N1 C9 -107.23(11) . . . . ?
O2 S1 N1 C9 122.44(10) . . . . ?
C15 S1 N1 C9 6.37(11) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C1 C2 C3 Br1 177.06(11) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
Br1 C3 C4 C5 -177.17(11) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C4 C5 C6 C1 -0.5(2) . . . . ?
C4 C5 C6 C7 -176.11(13) . . . . ?
C2 C1 C6 C5 0.4(2) . . . . ?
C2 C1 C6 C7 176.02(13) . . . . ?
C5 C6 C7 C8 121.93(15) . . . . ?
C1 C6 C7 C8 -53.60(18) . . . . ?
C5 C6 C7 C17 -116.51(15) . . . . ?
C1 C6 C7 C17 67.96(17) . . . . ?
C6 C7 C8 C9 142.52(14) . . . . ?
C17 C7 C8 C9 20.1(2) . . . . ?
C7 C8 C9 N1 5.3(2) . . . . ?
C7 C8 C9 C10 -173.16(14) . . . . ?
C16 N1 C9 C8 -8.7(2) . . . . ?
S1 N1 C9 C8 176.19(12) . . . . ?
C16 N1 C9 C10 170.01(13) . . . . ?
S1 N1 C9 C10 -5.06(15) . . . . ?
C8 C9 C10 C15 179.11(15) . . . . ?
N1 C9 C10 C15 0.46(17) . . . . ?
C8 C9 C10 C11 1.7(3) . . . . ?
N1 C9 C10 C11 -177.00(14) . . . . ?
C15 C10 C11 C12 -0.5(2) . . . . ?
C9 C10 C11 C12 176.82(15) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C13 C14 C15 C10 0.5(2) . . . . ?
C13 C14 C15 S1 178.77(13) . . . . ?
C11 C10 C15 C14 0.3(2) . . . . ?
C9 C10 C15 C14 -177.43(14) . . . . ?
C11 C10 C15 S1 -178.24(12) . . . . ?
C9 C10 C15 S1 4.05(16) . . . . ?
O1 S1 C15 C14 -70.78(16) . . . . ?
O2 S1 C15 C14 62.48(16) . . . . ?
N1 S1 C15 C14 175.58(15) . . . . ?
O1 S1 C15 C10 107.69(11) . . . . ?
O2 S1 C15 C10 -119.06(11) . . . . ?
N1 S1 C15 C10 -5.95(12) . . . . ?
C9 N1 C16 C18 168.60(14) . . . . ?
S1 N1 C16 C18 -16.9(2) . . . . ?
C9 N1 C16 C17 -15.13(19) . . . . ?
S1 N1 C16 C17 159.41(10) . . . . ?
C18 C16 C17 C7 -142.82(15) . . . . ?
N1 C16 C17 C7 41.13(17) . . . . ?
C8 C7 C17 C16 -42.90(17) . . . . ?
C6 C7 C17 C16 -164.08(12) . . . . ?
N1 C16 C18 C19 174.95(13) . . . . ?
C17 C16 C18 C19 -0.8(2) . . . . ?
C20 O4 C19 O3 -7.6(2) . . . . ?
C20 O4 C19 C18 172.11(13) . . . . ?
C16 C18 C19 O3 7.5(3) . . . . ?
C16 C18 C19 O4 -172.11(14) . . . . ?
C19 O4 C20 C21 95.24(17) . . . . ?
O4 C20 C21 C22 85.67(17) . . . . ?
O4 C20 C21 C26 -98.08(18) . . . . ?
C26 C21 C22 C23 0.4(2) . . . . ?
C20 C21 C22 C23 176.79(15) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C21 -0.2(3) . . . . ?
C22 C21 C26 C25 -0.2(2) . . . . ?
C20 C21 C26 C25 -176.55(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.69
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.058
