# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Org.Biomol.Chem.
_journal_coden_cambridge         0177
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Min Shi'
_publ_contact_author_email       mshi@mail.sioc.ac.cn
loop_
_publ_author_name
'Min Shi'
'Yuan-Liang Yang'

data_cd211177
_database_code_depnum_ccdc_archive 'CCDC 823459'
#TrackingRef '- cd211177.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H30 Cl2 N2 O5 S2'
_chemical_formula_weight         669.61

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'
Cl Cl 0.1484 0.1585 '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                   9.0943(10)
_cell_length_b                   11.3949(12)
_cell_length_c                   16.0640(18)
_cell_angle_alpha                90.442(2)
_cell_angle_beta                 97.860(2)
_cell_angle_gamma                94.117(2)
_cell_volume                     1644.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3278
_cell_measurement_theta_min      4.534
_cell_measurement_theta_max      52.685

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.14144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8922
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6308
_reflns_number_gt                4659
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0796P)^2^+0.5572P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6308
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1631
_refine_ls_wR_factor_gt          0.1503
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 1.13076(7) 0.33949(6) 0.50160(4) 0.0504(2) Uani 1 1 d . . .
S2 S 1.08377(9) 0.31183(8) 1.00063(5) 0.0655(2) Uani 1 1 d . . .
Cl1 Cl 0.41773(10) 0.02858(9) 0.32633(7) 0.0949(3) Uani 1 1 d . . .
Cl2 Cl 1.68504(10) 0.65013(11) 0.73753(8) 0.1089(4) Uani 1 1 d . . .
N1 N 0.9992(2) 0.3353(2) 0.56062(14) 0.0498(5) Uani 1 1 d . . .
N2 N 1.1319(3) 0.4066(3) 0.9309(2) 0.0448(7) Uani 0.70 1 d P A 1
H2A H 1.1316 0.4813 0.9389 0.054 Uiso 0.70 1 calc PR A 1
N2' N 1.1872(11) 0.3174(13) 0.9145(8) 0.100(4) Uani 0.30 1 d P A 2
H2' H 1.2551 0.2707 0.9081 0.119 Uiso 0.30 1 calc PR A 2
O1 O 1.1212(3) 0.1588(2) 0.73679(16) 0.0887(8) Uani 1 1 d . . .
O2 O 1.2403(2) 0.26439(18) 0.53740(13) 0.0652(5) Uani 1 1 d . . .
O3 O 1.17249(19) 0.46265(16) 0.49367(13) 0.0589(5) Uani 1 1 d . . .
O4 O 1.1843(3) 0.2270(2) 1.01969(16) 0.0906(7) Uani 1 1 d . A .
O5 O 1.0586(3) 0.3932(2) 1.06492(15) 0.0858(7) Uani 1 1 d . A .
C1 C 0.9253(3) 0.2220(2) 0.58171(17) 0.0511(6) Uani 1 1 d . . .
H1 H 1.0000 0.1639 0.5828 0.061 Uiso 1 1 calc R . .
C2 C 0.8878(3) 0.2312(3) 0.67177(18) 0.0609(7) Uani 1 1 d . . .
H2 H 0.8238 0.1614 0.6823 0.073 Uiso 1 1 calc R . .
C3 C 0.8132(3) 0.3410(3) 0.69529(18) 0.0676(8) Uani 1 1 d . . .
H3A H 0.7983 0.3932 0.6480 0.081 Uiso 1 1 calc R . .
H3B H 0.7179 0.3197 0.7138 0.081 Uiso 1 1 calc R . .
C4 C 0.9209(4) 0.3973(3) 0.76527(18) 0.0690(8) Uani 1 1 d . . .
H4 H 0.9056 0.4672 0.7919 0.083 Uiso 1 1 calc R . .
C5 C 1.0410(3) 0.3377(3) 0.78589(17) 0.0622(8) Uani 1 1 d . . .
C6 C 1.0304(3) 0.2325(3) 0.73316(18) 0.0624(8) Uani 1 1 d . . .
C7 C 1.1766(6) 0.3553(5) 0.8521(3) 0.0422(10) Uani 0.70 1 d P A 1
H7 H 1.2168 0.2789 0.8648 0.063 Uiso 0.70 1 calc PR A 1
C7' C 1.1475(15) 0.4028(12) 0.8601(10) 0.058(4) Uani 0.30 1 d P A 2
H7' H 1.1040 0.4683 0.8854 0.087 Uiso 0.30 1 calc PR A 2
C8 C 1.2987(3) 0.4396(3) 0.82425(18) 0.0602(7) Uani 1 1 d . . .
C9 C 1.3923(3) 0.5142(3) 0.8795(2) 0.0721(9) Uani 1 1 d . A .
H9 H 1.3751 0.5209 0.9350 0.086 Uiso 1 1 calc R . .
C10 C 1.5117(3) 0.5792(3) 0.8527(2) 0.0784(9) Uani 1 1 d . . .
H10 H 1.5742 0.6296 0.8899 0.094 Uiso 1 1 calc R A .
C11 C 1.5364(3) 0.5684(3) 0.7710(2) 0.0727(9) Uani 1 1 d . A .
C12 C 1.4452(4) 0.4964(3) 0.7160(2) 0.0805(10) Uani 1 1 d . . .
H12 H 1.4620 0.4907 0.6603 0.097 Uiso 1 1 calc R A .
C13 C 1.3275(4) 0.4314(3) 0.7429(2) 0.0753(9) Uani 1 1 d . A .
H13 H 1.2663 0.3811 0.7051 0.090 Uiso 1 1 calc R . .
C14 C 0.7951(3) 0.1764(2) 0.51753(16) 0.0496(6) Uani 1 1 d . . .
C15 C 0.7967(3) 0.0691(3) 0.4806(2) 0.0670(8) Uani 1 1 d . . .
H15 H 0.8785 0.0253 0.4950 0.080 Uiso 1 1 calc R . .
C16 C 0.6808(3) 0.0226(3) 0.4222(2) 0.0736(9) Uani 1 1 d . . .
H16 H 0.6844 -0.0515 0.3982 0.088 Uiso 1 1 calc R . .
C17 C 0.5629(3) 0.0861(3) 0.40076(18) 0.0598(7) Uani 1 1 d . . .
C18 C 0.5570(4) 0.1949(3) 0.4358(2) 0.0812(10) Uani 1 1 d . . .
H18 H 0.4751 0.2383 0.4205 0.097 Uiso 1 1 calc R . .
C19 C 0.6729(4) 0.2400(3) 0.4938(2) 0.0781(10) Uani 1 1 d . . .
H19 H 0.6689 0.3143 0.5175 0.094 Uiso 1 1 calc R . .
C20 C 1.0530(3) 0.2821(2) 0.40254(17) 0.0519(6) Uani 1 1 d . . .
C21 C 1.0999(3) 0.1787(2) 0.3735(2) 0.0625(7) Uani 1 1 d . . .
H21 H 1.1758 0.1412 0.4051 0.075 Uiso 1 1 calc R . .
C22 C 1.0334(4) 0.1318(3) 0.2978(2) 0.0745(9) Uani 1 1 d . . .
H22 H 1.0661 0.0627 0.2780 0.089 Uiso 1 1 calc R . .
C23 C 0.9198(4) 0.1841(3) 0.25021(19) 0.0691(8) Uani 1 1 d . . .
C24 C 0.8748(4) 0.2875(3) 0.2803(2) 0.0784(9) Uani 1 1 d . . .
H24 H 0.7981 0.3243 0.2490 0.094 Uiso 1 1 calc R . .
C25 C 0.9410(4) 0.3374(3) 0.3556(2) 0.0701(8) Uani 1 1 d . . .
H25 H 0.9104 0.4077 0.3746 0.084 Uiso 1 1 calc R . .
C26 C 0.8471(5) 0.1290(4) 0.1678(2) 0.1076(14) Uani 1 1 d . . .
H26A H 0.9143 0.1385 0.1267 0.161 Uiso 1 1 calc R . .
H26B H 0.7577 0.1667 0.1489 0.161 Uiso 1 1 calc R . .
H26C H 0.8229 0.0467 0.1753 0.161 Uiso 1 1 calc R . .
C27 C 0.9112(3) 0.2406(3) 0.95974(17) 0.0582(7) Uani 1 1 d . A .
C28 C 0.8970(4) 0.1240(3) 0.9372(2) 0.0740(9) Uani 1 1 d . . .
H28 H 0.9806 0.0809 0.9401 0.089 Uiso 1 1 calc R A .
C29 C 0.7560(5) 0.0703(3) 0.9097(3) 0.0934(12) Uani 1 1 d . A .
H29 H 0.7459 -0.0095 0.8954 0.112 Uiso 1 1 calc R . .
C30 C 0.6315(4) 0.1333(4) 0.9032(3) 0.0939(12) Uani 1 1 d . . .
C31 C 0.6502(4) 0.2502(4) 0.9231(3) 0.1004(13) Uani 1 1 d . A .
H31 H 0.5672 0.2942 0.9180 0.120 Uiso 1 1 calc R . .
C32 C 0.7878(4) 0.3049(3) 0.9504(2) 0.0825(10) Uani 1 1 d . . .
H32 H 0.7976 0.3853 0.9625 0.099 Uiso 1 1 calc R A .
C33 C 0.4787(5) 0.0700(6) 0.8771(4) 0.154(2) Uani 1 1 d . A .
H33A H 0.4893 -0.0123 0.8686 0.231 Uiso 1 1 calc R . .
H33B H 0.4332 0.1024 0.8257 0.231 Uiso 1 1 calc R . .
H33C H 0.4174 0.0800 0.9204 0.231 Uiso 1 1 calc R . .
H1A H 0.947(3) 0.386(2) 0.5517(15) 0.035(7) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0420(3) 0.0475(4) 0.0605(4) -0.0001(3) 0.0020(3) 0.0034(3)
S2 0.0626(4) 0.0802(5) 0.0484(4) 0.0097(3) -0.0041(3) -0.0095(4)
Cl1 0.0654(5) 0.1044(7) 0.1034(7) -0.0349(5) -0.0197(5) -0.0082(5)
Cl2 0.0590(5) 0.1322(9) 0.1313(9) 0.0471(7) 0.0107(5) -0.0215(5)
N1 0.0467(12) 0.0434(13) 0.0582(14) 0.0015(10) 0.0025(10) 0.0042(10)
N2 0.0495(17) 0.0405(17) 0.0425(19) -0.0062(13) 0.0035(13) -0.0045(14)
N2' 0.058(6) 0.145(11) 0.087(8) 0.025(8) -0.005(5) -0.022(7)
O1 0.0878(16) 0.0694(15) 0.0977(18) 0.0114(12) -0.0301(14) 0.0089(13)
O2 0.0507(10) 0.0648(12) 0.0782(14) 0.0024(10) -0.0033(9) 0.0142(9)
O3 0.0497(10) 0.0486(11) 0.0777(13) -0.0017(9) 0.0086(9) -0.0015(8)
O4 0.0762(15) 0.1016(19) 0.0904(17) -0.0165(14) -0.0072(13) 0.0187(14)
O5 0.1008(17) 0.0723(15) 0.0743(15) -0.0140(11) -0.0201(13) 0.0015(13)
C1 0.0450(13) 0.0483(15) 0.0570(15) 0.0027(11) -0.0024(11) 0.0010(11)
C2 0.0519(15) 0.0663(18) 0.0579(16) 0.0117(13) -0.0060(12) -0.0150(13)
C3 0.0495(15) 0.098(2) 0.0532(17) -0.0024(15) 0.0026(13) 0.0003(15)
C4 0.0673(19) 0.086(2) 0.0526(17) -0.0057(15) 0.0075(14) -0.0025(16)
C5 0.0521(16) 0.082(2) 0.0482(15) 0.0102(14) -0.0007(12) -0.0135(14)
C6 0.0595(17) 0.0632(18) 0.0585(17) 0.0162(14) -0.0061(13) -0.0104(14)
C7 0.045(3) 0.043(3) 0.038(2) -0.005(2) 0.0026(17) 0.007(2)
C7' 0.047(6) 0.048(8) 0.081(10) -0.017(7) 0.009(5) 0.011(6)
C8 0.0486(15) 0.0732(19) 0.0549(17) 0.0044(13) -0.0007(12) -0.0062(13)
C9 0.0566(17) 0.093(2) 0.0609(18) -0.0006(16) -0.0021(14) -0.0123(16)
C10 0.0536(17) 0.088(2) 0.086(2) 0.0014(18) -0.0038(16) -0.0172(16)
C11 0.0427(15) 0.084(2) 0.089(2) 0.0224(18) 0.0044(15) -0.0043(14)
C12 0.0649(19) 0.106(3) 0.071(2) 0.0089(19) 0.0161(16) -0.0079(19)
C13 0.0653(19) 0.096(2) 0.0604(19) -0.0046(16) 0.0075(15) -0.0184(17)
C14 0.0448(13) 0.0470(15) 0.0551(15) 0.0031(11) 0.0015(11) 0.0002(11)
C15 0.0542(16) 0.0532(17) 0.089(2) -0.0069(15) -0.0094(15) 0.0114(13)
C16 0.0661(19) 0.0575(18) 0.092(2) -0.0229(16) -0.0073(17) 0.0038(15)
C17 0.0470(14) 0.0632(18) 0.0651(18) -0.0081(13) -0.0007(13) -0.0064(13)
C18 0.0586(18) 0.074(2) 0.102(3) -0.0219(18) -0.0253(17) 0.0175(16)
C19 0.0648(18) 0.0616(19) 0.099(3) -0.0246(17) -0.0231(17) 0.0154(15)
C20 0.0480(14) 0.0504(15) 0.0577(16) 0.0026(12) 0.0106(12) -0.0003(11)
C21 0.0636(17) 0.0512(16) 0.073(2) -0.0019(13) 0.0092(15) 0.0044(13)
C22 0.085(2) 0.0593(19) 0.079(2) -0.0125(16) 0.0161(18) -0.0032(17)
C23 0.080(2) 0.068(2) 0.0564(17) -0.0016(14) 0.0118(15) -0.0219(17)
C24 0.078(2) 0.082(2) 0.070(2) 0.0049(17) -0.0091(17) 0.0109(18)
C25 0.075(2) 0.0636(19) 0.069(2) -0.0040(15) -0.0053(16) 0.0198(16)
C26 0.138(4) 0.103(3) 0.071(2) -0.012(2) -0.001(2) -0.033(3)
C27 0.0615(16) 0.0565(17) 0.0541(16) 0.0044(12) 0.0051(13) -0.0072(13)
C28 0.079(2) 0.065(2) 0.077(2) -0.0023(16) 0.0085(17) 0.0064(17)
C29 0.111(3) 0.065(2) 0.098(3) -0.0143(19) 0.006(2) -0.025(2)
C30 0.070(2) 0.106(3) 0.101(3) -0.021(2) 0.010(2) -0.021(2)
C31 0.063(2) 0.106(3) 0.128(4) -0.029(3) 0.000(2) 0.005(2)
C32 0.072(2) 0.066(2) 0.105(3) -0.0165(18) -0.0001(19) 0.0009(17)
C33 0.085(3) 0.194(6) 0.172(5) -0.050(4) 0.014(3) -0.059(3)

_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 1.4245(19) . ?
S1 O3 1.4385(19) . ?
S1 N1 1.623(2) . ?
S1 C20 1.752(3) . ?
S2 O4 1.385(2) . ?
S2 O5 1.435(3) . ?
S2 N2 1.642(3) . ?
S2 C27 1.755(3) . ?
S2 N2' 1.775(13) . ?
Cl1 C17 1.742(3) . ?
Cl2 C11 1.735(3) . ?
N1 C1 1.476(3) . ?
N1 H1A 0.78(2) . ?
N2 C7 1.507(5) . ?
N2 H2A 0.8600 . ?
N2' C7' 1.348(18) . ?
N2' H2' 0.8600 . ?
O1 C6 1.216(4) . ?
C1 C14 1.518(3) . ?
C1 C2 1.536(4) . ?
C1 H1 0.9800 . ?
C2 C6 1.517(4) . ?
C2 C3 1.534(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.494(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.331(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.452(4) . ?
C5 C7 1.515(6) . ?
C5 C7' 1.574(15) . ?
C7 C8 1.531(6) . ?
C7 H7 0.9800 . ?
C7' C8 1.593(15) . ?
C7' H7' 0.9800 . ?
C8 C13 1.371(4) . ?
C8 C9 1.383(4) . ?
C9 C10 1.390(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.353(5) . ?
C12 C13 1.378(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.357(4) . ?
C14 C19 1.382(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.344(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(4) . ?
C18 C19 1.375(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.376(4) . ?
C20 C21 1.380(4) . ?
C21 C22 1.369(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.373(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(5) . ?
C23 C26 1.508(5) . ?
C24 C25 1.374(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.368(4) . ?
C27 C32 1.376(4) . ?
C28 C29 1.393(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.376(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.360(6) . ?
C30 C33 1.523(5) . ?
C31 C32 1.371(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 118.98(12) . . ?
O2 S1 N1 107.74(13) . . ?
O3 S1 N1 104.89(12) . . ?
O2 S1 C20 108.49(13) . . ?
O3 S1 C20 108.70(12) . . ?
N1 S1 C20 107.50(12) . . ?
O4 S2 O5 119.54(15) . . ?
O4 S2 N2 113.75(18) . . ?
O5 S2 N2 98.92(16) . . ?
O4 S2 C27 108.27(15) . . ?
O5 S2 C27 107.76(15) . . ?
N2 S2 C27 107.83(14) . . ?
O4 S2 N2' 76.9(5) . . ?
O5 S2 N2' 135.4(5) . . ?
N2 S2 N2' 41.2(5) . . ?
C27 S2 N2' 104.4(4) . . ?
C1 N1 S1 120.76(19) . . ?
C1 N1 H1A 115.1(18) . . ?
S1 N1 H1A 112.7(18) . . ?
C7 N2 S2 116.3(3) . . ?
C7 N2 H2A 121.9 . . ?
S2 N2 H2A 121.9 . . ?
C7' N2' S2 112.6(12) . . ?
C7' N2' H2' 123.7 . . ?
S2 N2' H2' 123.7 . . ?
N1 C1 C14 114.6(2) . . ?
N1 C1 C2 108.5(2) . . ?
C14 C1 C2 114.1(2) . . ?
N1 C1 H1 106.3 . . ?
C14 C1 H1 106.3 . . ?
C2 C1 H1 106.3 . . ?
C6 C2 C3 104.6(2) . . ?
C6 C2 C1 109.2(2) . . ?
C3 C2 C1 117.4(2) . . ?
C6 C2 H2 108.5 . . ?
C3 C2 H2 108.5 . . ?
C1 C2 H2 108.5 . . ?
C4 C3 C2 103.8(2) . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C5 C4 C3 113.6(3) . . ?
C5 C4 H4 123.2 . . ?
C3 C4 H4 123.2 . . ?
C4 C5 C6 109.5(3) . . ?
C4 C5 C7 133.9(3) . . ?
C6 C5 C7 116.5(3) . . ?
C4 C5 C7' 110.1(5) . . ?
C6 C5 C7' 140.3(5) . . ?
C7 C5 C7' 23.8(4) . . ?
O1 C6 C5 125.9(3) . . ?
O1 C6 C2 125.7(3) . . ?
C5 C6 C2 108.4(3) . . ?
N2 C7 C5 109.3(4) . . ?
N2 C7 C8 107.6(4) . . ?
C5 C7 C8 112.6(4) . . ?
N2 C7 H7 109.1 . . ?
C5 C7 H7 109.1 . . ?
C8 C7 H7 109.1 . . ?
N2' C7' C5 105.0(11) . . ?
N2' C7' C8 102.7(10) . . ?
C5 C7' C8 106.3(9) . . ?
N2' C7' H7' 113.9 . . ?
C5 C7' H7' 113.9 . . ?
C8 C7' H7' 113.9 . . ?
C13 C8 C9 118.2(3) . . ?
C13 C8 C7 118.4(3) . . ?
C9 C8 C7 123.0(3) . . ?
C13 C8 C7' 128.1(6) . . ?
C9 C8 C7' 111.5(6) . . ?
C7 C8 C7' 23.5(4) . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 Cl2 119.9(3) . . ?
C10 C11 Cl2 119.2(3) . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C8 C13 C12 121.4(3) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C19 117.5(3) . . ?
C15 C14 C1 119.7(2) . . ?
C19 C14 C1 122.9(2) . . ?
C14 C15 C16 122.3(3) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 Cl1 119.1(2) . . ?
C18 C17 Cl1 120.1(2) . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C14 120.9(3) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C25 C20 C21 120.3(3) . . ?
C25 C20 S1 119.9(2) . . ?
C21 C20 S1 119.8(2) . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 121.8(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 C26 120.5(3) . . ?
C24 C23 C26 121.5(4) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C20 119.3(3) . . ?
C24 C25 H25 120.4 . . ?
C20 C25 H25 120.4 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 119.7(3) . . ?
C28 C27 S2 121.8(3) . . ?
C32 C27 S2 118.5(2) . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 118.1(3) . . ?
C31 C30 C33 122.4(4) . . ?
C29 C30 C33 119.4(4) . . ?
C30 C31 C32 121.9(4) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C27 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C27 C32 H32 120.1 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 -53.5(2) . . . . ?
O3 S1 N1 C1 178.82(18) . . . . ?
C20 S1 N1 C1 63.3(2) . . . . ?
O4 S2 N2 C7 49.1(3) . . . . ?
O5 S2 N2 C7 177.0(3) . . . . ?
C27 S2 N2 C7 -70.9(3) . . . . ?
N2' S2 N2 C7 20.8(5) . . . . ?
O4 S2 N2' C7' -176.4(11) . . . . ?
O5 S2 N2' C7' -57.4(11) . . . . ?
N2 S2 N2' C7' -22.9(8) . . . . ?
C27 S2 N2' C7' 77.8(10) . . . . ?
S1 N1 C1 C14 -86.4(3) . . . . ?
S1 N1 C1 C2 144.74(19) . . . . ?
N1 C1 C2 C6 -71.7(3) . . . . ?
C14 C1 C2 C6 159.2(2) . . . . ?
N1 C1 C2 C3 47.1(3) . . . . ?
C14 C1 C2 C3 -82.1(3) . . . . ?
C6 C2 C3 C4 1.9(3) . . . . ?
C1 C2 C3 C4 -119.2(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C3 C4 C5 C7 -178.1(4) . . . . ?
C3 C4 C5 C7' -179.7(7) . . . . ?
C4 C5 C6 O1 -179.1(3) . . . . ?
C7 C5 C6 O1 -1.0(5) . . . . ?
C7' C5 C6 O1 -0.2(11) . . . . ?
C4 C5 C6 C2 1.7(3) . . . . ?
C7 C5 C6 C2 179.8(3) . . . . ?
C7' C5 C6 C2 -179.4(10) . . . . ?
C3 C2 C6 O1 178.6(3) . . . . ?
C1 C2 C6 O1 -55.0(4) . . . . ?
C3 C2 C6 C5 -2.3(3) . . . . ?
C1 C2 C6 C5 124.2(3) . . . . ?
S2 N2 C7 C5 91.5(4) . . . . ?
S2 N2 C7 C8 -145.9(3) . . . . ?
C4 C5 C7 N2 35.5(6) . . . . ?
C6 C5 C7 N2 -142.0(3) . . . . ?
C7' C5 C7 N2 39.3(16) . . . . ?
C4 C5 C7 C8 -84.0(5) . . . . ?
C6 C5 C7 C8 98.5(4) . . . . ?
C7' C5 C7 C8 -80.3(18) . . . . ?
S2 N2' C7' C5 -100.0(11) . . . . ?
S2 N2' C7' C8 149.0(6) . . . . ?
C4 C5 C7' N2' 134.4(9) . . . . ?
C6 C5 C7' N2' -44.5(16) . . . . ?
C7 C5 C7' N2' -42.7(13) . . . . ?
C4 C5 C7' C8 -117.2(6) . . . . ?
C6 C5 C7' C8 63.8(13) . . . . ?
C7 C5 C7' C8 65.7(14) . . . . ?
N2 C7 C8 C13 -161.4(3) . . . . ?
C5 C7 C8 C13 -40.9(5) . . . . ?
N2 C7 C8 C9 26.2(5) . . . . ?
C5 C7 C8 C9 146.7(3) . . . . ?
N2 C7 C8 C7' -40.5(15) . . . . ?
C5 C7 C8 C7' 80.0(17) . . . . ?
N2' C7' C8 C13 117.7(10) . . . . ?
C5 C7' C8 C13 7.8(11) . . . . ?
N2' C7' C8 C9 -79.9(11) . . . . ?
C5 C7' C8 C9 170.2(5) . . . . ?
N2' C7' C8 C7 44.2(13) . . . . ?
C5 C7' C8 C7 -65.8(14) . . . . ?
C13 C8 C9 C10 0.3(5) . . . . ?
C7 C8 C9 C10 172.7(4) . . . . ?
C7' C8 C9 C10 -164.1(6) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C9 C10 C11 Cl2 179.7(3) . . . . ?
C10 C11 C12 C13 -1.2(6) . . . . ?
Cl2 C11 C12 C13 179.9(3) . . . . ?
C9 C8 C13 C12 -0.7(5) . . . . ?
C7 C8 C13 C12 -173.5(4) . . . . ?
C7' C8 C13 C12 160.7(7) . . . . ?
C11 C12 C13 C8 1.1(6) . . . . ?
N1 C1 C14 C15 122.1(3) . . . . ?
C2 C1 C14 C15 -111.9(3) . . . . ?
N1 C1 C14 C19 -57.5(4) . . . . ?
C2 C1 C14 C19 68.5(4) . . . . ?
C19 C14 C15 C16 -0.9(5) . . . . ?
C1 C14 C15 C16 179.5(3) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C15 C16 C17 Cl1 179.2(3) . . . . ?
C16 C17 C18 C19 -0.1(6) . . . . ?
Cl1 C17 C18 C19 -179.3(3) . . . . ?
C17 C18 C19 C14 -0.3(6) . . . . ?
C15 C14 C19 C18 0.8(5) . . . . ?
C1 C14 C19 C18 -179.6(3) . . . . ?
O2 S1 C20 C25 178.4(2) . . . . ?
O3 S1 C20 C25 -50.9(3) . . . . ?
N1 S1 C20 C25 62.1(3) . . . . ?
O2 S1 C20 C21 1.2(3) . . . . ?
O3 S1 C20 C21 132.0(2) . . . . ?
N1 S1 C20 C21 -115.0(2) . . . . ?
C25 C20 C21 C22 -0.2(4) . . . . ?
S1 C20 C21 C22 177.0(2) . . . . ?
C20 C21 C22 C23 -0.9(5) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C21 C22 C23 C26 -178.9(3) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C26 C23 C24 C25 179.8(3) . . . . ?
C23 C24 C25 C20 -1.0(5) . . . . ?
C21 C20 C25 C24 1.1(5) . . . . ?
S1 C20 C25 C24 -176.1(3) . . . . ?
O4 S2 C27 C28 -11.6(3) . . . . ?
O5 S2 C27 C28 -142.2(3) . . . . ?
N2 S2 C27 C28 111.9(3) . . . . ?
N2' S2 C27 C28 69.1(5) . . . . ?
O4 S2 C27 C32 168.5(3) . . . . ?
O5 S2 C27 C32 37.9(3) . . . . ?
N2 S2 C27 C32 -68.0(3) . . . . ?
N2' S2 C27 C32 -110.9(5) . . . . ?
C32 C27 C28 C29 -3.8(5) . . . . ?
S2 C27 C28 C29 176.3(3) . . . . ?
C27 C28 C29 C30 1.4(6) . . . . ?
C28 C29 C30 C31 1.1(6) . . . . ?
C28 C29 C30 C33 -177.0(4) . . . . ?
C29 C30 C31 C32 -1.2(7) . . . . ?
C33 C30 C31 C32 176.9(5) . . . . ?
C30 C31 C32 C27 -1.2(7) . . . . ?
C28 C27 C32 C31 3.8(5) . . . . ?
S2 C27 C32 C31 -176.3(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 H2A O5 0.86 2.32 2.968(4) 132.6 2_767
N1 H1A O3 0.78(2) 2.18(3) 2.945(3) 168(2) 2_766

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.053

# Attachment '- cd212123.cif'

data_cd212123
_database_code_depnum_ccdc_archive 'CCDC 873172'
#TrackingRef '- cd212123.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H26 Br N O3 S'
_chemical_formula_weight         572.50

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                   13.424(2)
_cell_length_b                   9.9313(18)
_cell_length_c                   20.607(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.308(4)
_cell_angle_gamma                90.00
_cell_volume                     2744.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1236
_cell_measurement_theta_min      4.554
_cell_measurement_theta_max      36.731

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.223
_exptl_crystal_size_min          0.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.0845
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14978
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5100
_reflns_number_gt                2317
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0302P)^2^+8.1673P] where P=(Fo^2^+2Fc^2^)/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         5100
_refine_ls_number_parameters     344
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1790
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.1948
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.016
_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 0.49643(9) 0.32676(14) 0.01565(6) 0.1422(6) Uani 1 1 d . . .
S1 S 0.21189(14) 0.1631(3) 0.28260(10) 0.0826(7) Uani 1 1 d . . .
N1 N 0.3066(4) 0.2186(7) 0.2435(3) 0.0455(18) Uani 0.70 1 d PD A 1
H1 H 0.2977 0.2850 0.2171 0.055 Uiso 0.70 1 calc PR A 1
N1' N 0.3304(15) 0.0680(18) 0.2714(8) 0.092(8) Uani 0.30 1 d PD A 2
H1' H 0.3401 -0.0167 0.2776 0.110 Uiso 0.30 1 calc PR A 2
O1 O 0.5491(3) 0.0332(5) 0.3436(2) 0.0697(14) Uani 1 1 d . . .
O2 O 0.1378(4) 0.2561(7) 0.2575(3) 0.111(2) Uani 1 1 d . A .
O3 O 0.1929(4) 0.0234(6) 0.2758(3) 0.116(2) Uani 1 1 d . A .
C1 C 0.5451(5) 0.1556(8) 0.3391(3) 0.0537(17) Uani 1 1 d . . .
C2 C 0.6173(4) 0.2556(6) 0.3726(3) 0.0518(17) Uani 1 1 d . . .
C3 C 0.5669(5) 0.3935(7) 0.3586(3) 0.068(2) Uani 1 1 d . . .
H3A H 0.5401 0.4307 0.3977 0.082 Uiso 1 1 calc R . .
H3B H 0.6141 0.4569 0.3415 0.082 Uiso 1 1 calc R . .
C4 C 0.4847(5) 0.3628(7) 0.3089(3) 0.066(2) Uani 1 1 d . . .
H4 H 0.4463 0.4285 0.2877 0.079 Uiso 1 1 calc R . .
C5 C 0.4729(4) 0.2308(7) 0.2986(3) 0.0531(17) Uani 1 1 d . A .
C6 C 0.4010(5) 0.1632(9) 0.2510(3) 0.076(2) Uani 1 1 d D . .
H6 H 0.3893 0.0749 0.2705 0.115 Uiso 0.70 1 calc PR A 1
H6' H 0.3484 0.2271 0.2460 0.115 Uiso 0.30 1 d PRD A 2
C7 C 0.4497(5) 0.1303(8) 0.1886(3) 0.0598(19) Uani 1 1 d . A .
C8 C 0.4947(6) 0.0089(9) 0.1787(4) 0.080(2) Uani 1 1 d . . .
H8 H 0.4935 -0.0566 0.2109 0.096 Uiso 1 1 calc R A .
C9 C 0.5420(7) -0.0182(10) 0.1216(5) 0.096(3) Uani 1 1 d . A .
H9 H 0.5740 -0.1004 0.1165 0.116 Uiso 1 1 calc R . .
C10 C 0.5419(6) 0.0735(10) 0.0736(4) 0.085(2) Uani 1 1 d . . .
H10 H 0.5709 0.0538 0.0344 0.102 Uiso 1 1 calc R A .
C11 C 0.4981(6) 0.1973(9) 0.0833(4) 0.075(2) Uani 1 1 d . A .
C12 C 0.4514(5) 0.2271(8) 0.1408(4) 0.070(2) Uani 1 1 d . . .
H12 H 0.4220 0.3107 0.1468 0.084 Uiso 1 1 calc R A .
C13 C 0.6278(5) 0.2377(6) 0.4463(3) 0.0510(16) Uani 1 1 d . . .
C14 C 0.5519(5) 0.1810(8) 0.4801(4) 0.072(2) Uani 1 1 d . . .
H14 H 0.4975 0.1447 0.4568 0.087 Uiso 1 1 calc R . .
C15 C 0.5535(7) 0.1758(9) 0.5463(4) 0.093(3) Uani 1 1 d . . .
H15 H 0.5011 0.1367 0.5678 0.112 Uiso 1 1 calc R . .
C16 C 0.6338(8) 0.2296(9) 0.5806(4) 0.095(3) Uani 1 1 d . . .
H16 H 0.6362 0.2255 0.6257 0.114 Uiso 1 1 calc R . .
C17 C 0.7102(7) 0.2890(8) 0.5494(4) 0.086(3) Uani 1 1 d . . .
H17 H 0.7633 0.3280 0.5728 0.104 Uiso 1 1 calc R . .
C18 C 0.7070(5) 0.2902(7) 0.4816(3) 0.067(2) Uani 1 1 d . . .
H18 H 0.7600 0.3274 0.4601 0.081 Uiso 1 1 calc R . .
C19 C 0.7148(5) 0.2354(7) 0.3384(3) 0.0565(18) Uani 1 1 d . . .
C20 C 0.7809(6) 0.1333(8) 0.3592(4) 0.077(2) Uani 1 1 d . . .
H20 H 0.7665 0.0815 0.3952 0.092 Uiso 1 1 calc R . .
C21 C 0.8673(6) 0.1086(9) 0.3267(5) 0.096(3) Uani 1 1 d . . .
H21 H 0.9110 0.0417 0.3416 0.115 Uiso 1 1 calc R . .
C22 C 0.8888(7) 0.1814(13) 0.2731(5) 0.110(4) Uani 1 1 d . . .
H22 H 0.9474 0.1651 0.2518 0.132 Uiso 1 1 calc R . .
C23 C 0.8242(8) 0.2782(12) 0.2506(5) 0.108(3) Uani 1 1 d . . .
H23 H 0.8379 0.3258 0.2131 0.129 Uiso 1 1 calc R . .
C24 C 0.7393(6) 0.3060(9) 0.2828(4) 0.088(3) Uani 1 1 d . . .
H24 H 0.6969 0.3737 0.2672 0.105 Uiso 1 1 calc R . .
C25 C 0.2350(4) 0.1930(7) 0.3667(3) 0.0531(17) Uani 1 1 d . A .
C26 C 0.2486(6) 0.0897(8) 0.4078(5) 0.083(2) Uani 1 1 d . . .
H26 H 0.2439 0.0015 0.3928 0.100 Uiso 1 1 calc R A .
C27 C 0.2695(7) 0.1158(10) 0.4717(5) 0.099(3) Uani 1 1 d . A .
H27 H 0.2815 0.0434 0.4996 0.119 Uiso 1 1 calc R . .
C28 C 0.2738(6) 0.2414(11) 0.4966(4) 0.087(3) Uani 1 1 d . . .
C29 C 0.2624(6) 0.3463(9) 0.4538(4) 0.093(3) Uani 1 1 d . A .
H29 H 0.2689 0.4345 0.4686 0.111 Uiso 1 1 calc R . .
C30 C 0.2412(6) 0.3212(7) 0.3883(4) 0.084(2) Uani 1 1 d . . .
H30 H 0.2313 0.3925 0.3595 0.101 Uiso 1 1 calc R A .
C31 C 0.2939(7) 0.2698(12) 0.5688(4) 0.141(4) Uani 1 1 d . A .
H31A H 0.2412 0.2320 0.5932 0.211 Uiso 1 1 calc R . .
H31B H 0.2968 0.3653 0.5759 0.211 Uiso 1 1 calc R . .
H31C H 0.3562 0.2298 0.5828 0.211 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.1477(10) 0.1695(12) 0.1116(10) 0.0652(9) 0.0333(7) 0.0195(9)
S1 0.0476(11) 0.1200(19) 0.0806(15) -0.0500(14) 0.0067(10) -0.0198(12)
N1 0.034(4) 0.073(5) 0.028(4) 0.004(4) -0.011(3) 0.011(3)
N1' 0.094(16) 0.14(2) 0.041(13) -0.022(13) 0.011(11) -0.048(16)
O1 0.080(3) 0.057(3) 0.071(4) 0.003(3) -0.004(3) -0.015(3)
O2 0.096(4) 0.165(6) 0.071(4) 0.002(4) -0.014(3) 0.028(4)
O3 0.091(4) 0.089(4) 0.163(6) -0.064(4) -0.036(4) -0.004(3)
C1 0.054(4) 0.066(5) 0.041(4) 0.004(4) -0.007(3) -0.009(4)
C2 0.052(4) 0.050(4) 0.052(4) 0.005(3) -0.014(3) 0.000(3)
C3 0.078(5) 0.064(5) 0.059(5) 0.013(4) -0.034(4) -0.004(4)
C4 0.062(4) 0.073(5) 0.060(5) 0.012(4) -0.023(4) 0.011(4)
C5 0.047(4) 0.067(5) 0.045(4) -0.007(3) -0.007(3) -0.007(3)
C6 0.059(5) 0.113(6) 0.057(5) -0.025(5) -0.009(4) -0.003(5)
C7 0.040(4) 0.092(6) 0.047(4) -0.011(4) -0.007(3) -0.012(4)
C8 0.082(6) 0.089(6) 0.069(6) 0.002(5) 0.008(4) 0.009(5)
C9 0.112(7) 0.100(7) 0.078(7) 0.000(6) 0.016(6) 0.020(6)
C10 0.082(6) 0.110(7) 0.064(6) -0.010(5) 0.008(4) 0.009(5)
C11 0.070(5) 0.090(6) 0.065(6) 0.022(5) -0.008(4) -0.010(5)
C12 0.057(4) 0.082(6) 0.069(6) -0.007(5) -0.002(4) 0.002(4)
C13 0.052(4) 0.053(4) 0.047(4) 0.002(3) -0.011(3) 0.006(3)
C14 0.077(5) 0.089(6) 0.051(5) 0.008(4) 0.000(4) -0.006(4)
C15 0.111(7) 0.110(7) 0.060(6) 0.019(5) 0.017(5) 0.003(6)
C16 0.144(9) 0.092(7) 0.047(5) 0.003(5) -0.019(6) 0.037(6)
C17 0.109(7) 0.088(6) 0.060(6) -0.001(5) -0.032(5) -0.003(5)
C18 0.066(5) 0.074(5) 0.059(5) 0.004(4) -0.023(4) -0.008(4)
C19 0.054(4) 0.060(4) 0.055(5) 0.002(4) -0.013(3) -0.017(4)
C20 0.067(5) 0.081(6) 0.083(6) 0.000(5) 0.006(4) -0.005(4)
C21 0.075(6) 0.099(7) 0.114(8) -0.021(6) 0.009(6) -0.006(5)
C22 0.075(7) 0.154(11) 0.101(9) -0.057(8) 0.025(6) -0.042(7)
C23 0.101(8) 0.154(10) 0.068(6) -0.007(6) 0.018(6) -0.049(7)
C24 0.086(6) 0.115(7) 0.062(6) 0.008(5) -0.007(5) -0.026(5)
C25 0.048(4) 0.049(4) 0.062(5) -0.011(4) 0.000(3) -0.003(3)
C26 0.093(6) 0.064(6) 0.091(7) -0.002(5) -0.007(5) -0.003(5)
C27 0.109(7) 0.083(7) 0.106(8) 0.032(6) 0.001(6) 0.026(6)
C28 0.080(5) 0.123(8) 0.056(6) -0.007(6) -0.004(4) 0.030(6)
C29 0.131(8) 0.075(6) 0.070(6) -0.022(5) -0.018(5) 0.003(5)
C30 0.132(7) 0.056(5) 0.063(5) 0.011(4) -0.015(5) -0.012(5)
C31 0.138(9) 0.219(13) 0.063(7) -0.020(7) -0.015(6) 0.039(8)

_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 C11 1.896(7) . ?
S1 O3 1.416(6) . ?
S1 O2 1.438(6) . ?
S1 N1 1.629(7) . ?
S1 C25 1.773(7) . ?
S1 N1' 1.87(2) . ?
N1 C6 1.384(8) . ?
N1 H1 0.8600 . ?
N1 H6' 0.5672 . ?
N1' C6 1.414(13) . ?
N1' H1' 0.8600 . ?
O1 C1 1.219(7) . ?
C1 C5 1.459(8) . ?
C1 C2 1.532(8) . ?
C2 C19 1.524(9) . ?
C2 C13 1.529(8) . ?
C2 C3 1.549(8) . ?
C3 C4 1.506(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.336(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.506(8) . ?
C6 C7 1.503(9) . ?
C6 H6 0.9800 . ?
C6 H6' 0.9515 . ?
C7 C8 1.367(10) . ?
C7 C12 1.377(9) . ?
C8 C9 1.386(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.345(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(10) . ?
C12 H12 0.9300 . ?
C13 C18 1.368(8) . ?
C13 C14 1.377(9) . ?
C14 C15 1.366(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.367(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.394(10) . ?
C19 C20 1.403(9) . ?
C20 C21 1.384(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.361(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.363(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(12) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.337(9) . ?
C25 C30 1.351(9) . ?
C26 C27 1.361(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.349(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(11) . ?
C28 C31 1.529(11) . ?
C29 C30 1.391(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
O3 S1 O2 118.3(4) . . ?
O3 S1 N1 115.1(4) . . ?
O2 S1 N1 98.4(4) . . ?
O3 S1 C25 106.5(4) . . ?
O2 S1 C25 109.6(3) . . ?
N1 S1 C25 108.5(3) . . ?
O3 S1 N1' 69.2(5) . . ?
O2 S1 N1' 149.1(6) . . ?
N1 S1 N1' 54.9(5) . . ?
C25 S1 N1' 95.1(6) . . ?
C6 N1 S1 122.6(6) . . ?
C6 N1 H1 118.7 . . ?
S1 N1 H1 118.7 . . ?
C6 N1 H6' 32.0 . . ?
S1 N1 H6' 142.6 . . ?
H1 N1 H6' 93.2 . . ?
C6 N1' S1 106.4(11) . . ?
C6 N1' H1' 126.8 . . ?
S1 N1' H1' 126.8 . . ?
O1 C1 C5 125.4(6) . . ?
O1 C1 C2 125.9(6) . . ?
C5 C1 C2 108.6(6) . . ?
C19 C2 C13 113.4(5) . . ?
C19 C2 C1 104.2(5) . . ?
C13 C2 C1 113.8(5) . . ?
C19 C2 C3 114.0(6) . . ?
C13 C2 C3 108.1(5) . . ?
C1 C2 C3 103.0(5) . . ?
C4 C3 C2 104.5(5) . . ?
C4 C3 H3A 110.9 . . ?
C2 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
C5 C4 C3 112.7(6) . . ?
C5 C4 H4 123.7 . . ?
C3 C4 H4 123.7 . . ?
C4 C5 C1 109.8(6) . . ?
C4 C5 C6 127.6(6) . . ?
C1 C5 C6 122.6(6) . . ?
N1 C6 N1' 71.2(10) . . ?
N1 C6 C7 114.8(6) . . ?
N1' C6 C7 115.5(9) . . ?
N1 C6 C5 117.1(6) . . ?
N1' C6 C5 121.6(10) . . ?
C7 C6 C5 111.4(6) . . ?
N1 C6 H6 103.9 . . ?
N1' C6 H6 32.8 . . ?
C7 C6 H6 103.9 . . ?
C5 C6 H6 103.9 . . ?
N1 C6 H6' 18.4 . . ?
N1' C6 H6' 88.6 . . ?
C7 C6 H6' 113.5 . . ?
C5 C6 H6' 103.1 . . ?
H6 C6 H6' 120.7 . . ?
C8 C7 C12 119.3(7) . . ?
C8 C7 C6 121.9(8) . . ?
C12 C7 C6 118.7(7) . . ?
C7 C8 C9 121.2(8) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 120.4(9) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 118.9(8) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C12 121.4(7) . . ?
C10 C11 Br1 119.3(7) . . ?
C12 C11 Br1 119.2(7) . . ?
C7 C12 C11 118.7(7) . . ?
C7 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C18 C13 C14 117.5(7) . . ?
C18 C13 C2 121.6(6) . . ?
C14 C13 C2 120.5(6) . . ?
C15 C14 C13 122.6(7) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 118.7(8) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 120.9(8) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 118.8(8) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C13 C18 C17 121.5(7) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C24 C19 C20 116.5(7) . . ?
C24 C19 C2 123.3(7) . . ?
C20 C19 C2 119.9(6) . . ?
C21 C20 C19 120.8(8) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.5(9) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.9(10) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 120.5(10) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 121.7(9) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C26 C25 C30 120.6(7) . . ?
C26 C25 S1 120.3(6) . . ?
C30 C25 S1 119.1(6) . . ?
C25 C26 C27 119.0(8) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C28 C27 C26 123.2(8) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C27 C28 C29 117.3(8) . . ?
C27 C28 C31 122.9(10) . . ?
C29 C28 C31 119.8(9) . . ?
C28 C29 C30 120.1(8) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 119.8(7) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
O3 S1 N1 C6 -54.1(7) . . . . ?
O2 S1 N1 C6 179.0(6) . . . . ?
C25 S1 N1 C6 65.0(7) . . . . ?
N1' S1 N1 C6 -18.0(8) . . . . ?
O3 S1 N1' C6 160.5(12) . . . . ?
O2 S1 N1' C6 49.8(18) . . . . ?
N1 S1 N1' C6 15.4(7) . . . . ?
C25 S1 N1' C6 -93.7(10) . . . . ?
O1 C1 C2 C19 69.4(8) . . . . ?
C5 C1 C2 C19 -108.2(6) . . . . ?
O1 C1 C2 C13 -54.5(9) . . . . ?
C5 C1 C2 C13 127.8(6) . . . . ?
O1 C1 C2 C3 -171.3(7) . . . . ?
C5 C1 C2 C3 11.0(7) . . . . ?
C19 C2 C3 C4 101.5(6) . . . . ?
C13 C2 C3 C4 -131.5(6) . . . . ?
C1 C2 C3 C4 -10.7(7) . . . . ?
C2 C3 C4 C5 7.4(9) . . . . ?
C3 C4 C5 C1 -0.4(9) . . . . ?
C3 C4 C5 C6 -177.7(7) . . . . ?
O1 C1 C5 C4 175.3(7) . . . . ?
C2 C1 C5 C4 -7.1(8) . . . . ?
O1 C1 C5 C6 -7.2(11) . . . . ?
C2 C1 C5 C6 170.4(6) . . . . ?
S1 N1 C6 N1' 20.7(9) . . . . ?
S1 N1 C6 C7 130.8(6) . . . . ?
S1 N1 C6 C5 -95.8(8) . . . . ?
S1 N1' C6 N1 -15.7(7) . . . . ?
S1 N1' C6 C7 -124.8(8) . . . . ?
S1 N1' C6 C5 95.2(11) . . . . ?
C4 C5 C6 N1 -39.1(12) . . . . ?
C1 C5 C6 N1 143.9(7) . . . . ?
C4 C5 C6 N1' -122.7(13) . . . . ?
C1 C5 C6 N1' 60.2(13) . . . . ?
C4 C5 C6 C7 95.8(9) . . . . ?
C1 C5 C6 C7 -81.2(9) . . . . ?
N1 C6 C7 C8 -132.4(8) . . . . ?
N1' C6 C7 C8 -52.4(12) . . . . ?
C5 C6 C7 C8 91.6(9) . . . . ?
N1 C6 C7 C12 49.4(9) . . . . ?
N1' C6 C7 C12 129.5(11) . . . . ?
C5 C6 C7 C12 -86.5(8) . . . . ?
C12 C7 C8 C9 0.1(11) . . . . ?
C6 C7 C8 C9 -178.0(7) . . . . ?
C7 C8 C9 C10 -2.1(13) . . . . ?
C8 C9 C10 C11 3.1(13) . . . . ?
C9 C10 C11 C12 -2.2(12) . . . . ?
C9 C10 C11 Br1 -179.4(6) . . . . ?
C8 C7 C12 C11 0.8(10) . . . . ?
C6 C7 C12 C11 178.9(6) . . . . ?
C10 C11 C12 C7 0.3(11) . . . . ?
Br1 C11 C12 C7 177.5(5) . . . . ?
C19 C2 C13 C18 42.7(8) . . . . ?
C1 C2 C13 C18 161.5(6) . . . . ?
C3 C2 C13 C18 -84.6(7) . . . . ?
C19 C2 C13 C14 -144.6(6) . . . . ?
C1 C2 C13 C14 -25.7(9) . . . . ?
C3 C2 C13 C14 88.1(7) . . . . ?
C18 C13 C14 C15 0.1(11) . . . . ?
C2 C13 C14 C15 -172.9(7) . . . . ?
C13 C14 C15 C16 0.1(13) . . . . ?
C14 C15 C16 C17 1.0(13) . . . . ?
C15 C16 C17 C18 -2.2(13) . . . . ?
C14 C13 C18 C17 -1.4(10) . . . . ?
C2 C13 C18 C17 171.6(6) . . . . ?
C16 C17 C18 C13 2.4(12) . . . . ?
C13 C2 C19 C24 -146.7(6) . . . . ?
C1 C2 C19 C24 89.0(7) . . . . ?
C3 C2 C19 C24 -22.5(9) . . . . ?
C13 C2 C19 C20 39.3(8) . . . . ?
C1 C2 C19 C20 -85.0(7) . . . . ?
C3 C2 C19 C20 163.4(6) . . . . ?
C24 C19 C20 C21 2.1(10) . . . . ?
C2 C19 C20 C21 176.5(7) . . . . ?
C19 C20 C21 C22 -1.3(12) . . . . ?
C20 C21 C22 C23 -0.9(14) . . . . ?
C21 C22 C23 C24 2.1(14) . . . . ?
C22 C23 C24 C19 -1.3(14) . . . . ?
C20 C19 C24 C23 -0.8(11) . . . . ?
C2 C19 C24 C23 -175.1(7) . . . . ?
O3 S1 C25 C26 11.2(7) . . . . ?
O2 S1 C25 C26 140.3(6) . . . . ?
N1 S1 C25 C26 -113.2(6) . . . . ?
N1' S1 C25 C26 -58.5(8) . . . . ?
O3 S1 C25 C30 -170.5(6) . . . . ?
O2 S1 C25 C30 -41.4(7) . . . . ?
N1 S1 C25 C30 65.1(7) . . . . ?
N1' S1 C25 C30 119.7(7) . . . . ?
C30 C25 C26 C27 -0.4(12) . . . . ?
S1 C25 C26 C27 177.8(6) . . . . ?
C25 C26 C27 C28 2.4(14) . . . . ?
C26 C27 C28 C29 -4.2(14) . . . . ?
C26 C27 C28 C31 177.9(9) . . . . ?
C27 C28 C29 C30 3.9(13) . . . . ?
C31 C28 C29 C30 -178.1(8) . . . . ?
C26 C25 C30 C29 0.3(12) . . . . ?
S1 C25 C30 C29 -177.9(6) . . . . ?
C28 C29 C30 C25 -2.1(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1' H1' O2 0.86 2.39 3.19(2) 154.0 2_545
N1 H1 O3 0.86 2.38 3.054(9) 136.0 2

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.058