# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Kilian Muniz'
'Yewen Fang'
'Alvaro Iglesias'

_publ_contact_author_name        'Kilian Muniz'
_publ_contact_author_email       MUNIZ@CHIMIE.U-STRASBG.FR

_publ_section_title              
;
Platinum-Catalysed Aerobic 1,2-Aminooxygenation of Alkenes
;

# Attachment 'muniz17.cif'

data_muniz17
_database_code_depnum_ccdc_archive 'CCDC 737012'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H28 N2 O3 S'
_chemical_formula_sum            'C24 H28 N2 O3 S'
_chemical_formula_weight         424.54

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   6.3940(2)
_cell_length_b                   12.6597(7)
_cell_length_c                   14.1192(7)
_cell_angle_alpha                76.514(2)
_cell_angle_beta                 77.422(3)
_cell_angle_gamma                88.597(3)
_cell_volume                     1084.29(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5679
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  KappaCCD
_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            10439
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         27.47
_reflns_number_total             4960
_reflns_number_gt                3724
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0893P)^2^+0.3400P] 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         4960
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1718
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_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
C1 C 1.0727(3) -0.23668(18) 0.34610(16) 0.0258(5) Uani 1 1 d . . .
C2 C 0.8628(4) -0.2712(2) 0.35759(18) 0.0324(5) Uani 1 1 d . . .
H2 H 0.7899 -0.2490 0.3047 0.039 Uiso 1 1 calc R . .
C3 C 0.7609(4) -0.3384(2) 0.44701(19) 0.0374(6) Uani 1 1 d . . .
H3 H 0.6172 -0.3623 0.4547 0.045 Uiso 1 1 calc R . .
C4 C 0.8623(4) -0.3717(2) 0.52557(18) 0.0368(6) Uani 1 1 d . . .
C5 C 1.0701(4) -0.3341(2) 0.51377(19) 0.0422(6) Uani 1 1 d . . .
H5 H 1.1410 -0.3543 0.5676 0.051 Uiso 1 1 calc R . .
C6 C 1.1765(4) -0.2673(2) 0.42423(19) 0.0377(6) Uani 1 1 d . . .
H6 H 1.3197 -0.2427 0.4167 0.045 Uiso 1 1 calc R . .
C7 C 0.7494(5) -0.4459(3) 0.6222(2) 0.0522(8) Uani 1 1 d . . .
H7A H 0.5948 -0.4470 0.6252 0.078 Uiso 1 1 calc R . .
H7B H 0.7766 -0.4194 0.6784 0.078 Uiso 1 1 calc R . .
H7C H 0.8032 -0.5195 0.6259 0.078 Uiso 1 1 calc R . .
C8 C 1.0945(3) 0.01024(17) 0.12597(16) 0.0233(4) Uani 1 1 d . . .
C9 C 1.2768(3) 0.13348(18) -0.01006(16) 0.0281(5) Uani 1 1 d . . .
H9A H 1.3023 0.1173 -0.0769 0.034 Uiso 1 1 calc R . .
H9B H 1.3845 0.1888 -0.0109 0.034 Uiso 1 1 calc R . .
C10 C 1.0496(3) 0.17396(17) 0.01857(16) 0.0245(5) Uani 1 1 d . . .
H10 H 0.9790 0.1851 -0.0395 0.029 Uiso 1 1 calc R . .
C11 C 1.0252(3) 0.27400(17) 0.06162(16) 0.0250(5) Uani 1 1 d . . .
H11A H 1.0773 0.3393 0.0079 0.030 Uiso 1 1 calc R . .
H11B H 1.1129 0.2671 0.1124 0.030 Uiso 1 1 calc R . .
C12 C 0.7883(3) 0.28698(17) 0.10967(16) 0.0237(4) Uani 1 1 d . . .
H12 H 0.7061 0.2857 0.0572 0.028 Uiso 1 1 calc R . .
C13 C 0.7044(3) 0.18624(17) 0.19675(16) 0.0251(5) Uani 1 1 d . . .
C14 C 0.7318(3) 0.08608(18) 0.15182(18) 0.0280(5) Uani 1 1 d . . .
H14A H 0.6956 0.0196 0.2061 0.034 Uiso 1 1 calc R . .
H14B H 0.6314 0.0894 0.1069 0.034 Uiso 1 1 calc R . .
C15 C 0.7472(3) 0.39629(17) 0.13604(16) 0.0245(5) Uani 1 1 d . . .
C16 C 0.8869(4) 0.44561(18) 0.17676(18) 0.0304(5) Uani 1 1 d . . .
H16 H 1.0147 0.4104 0.1888 0.036 Uiso 1 1 calc R . .
C17 C 0.8420(4) 0.54591(19) 0.20001(18) 0.0334(5) Uani 1 1 d . . .
H17 H 0.9390 0.5782 0.2280 0.040 Uiso 1 1 calc R . .
C18 C 0.6580(4) 0.59870(19) 0.18279(17) 0.0313(5) Uani 1 1 d . . .
H18 H 0.6269 0.6666 0.1998 0.038 Uiso 1 1 calc R . .
C19 C 0.5185(4) 0.55198(18) 0.14046(17) 0.0295(5) Uani 1 1 d . . .
H19 H 0.3924 0.5882 0.1274 0.035 Uiso 1 1 calc R . .
C20 C 0.5642(3) 0.45187(18) 0.11730(16) 0.0270(5) Uani 1 1 d . . .
H20 H 0.4684 0.4206 0.0880 0.032 Uiso 1 1 calc R . .
C21 C 0.4646(4) 0.1900(2) 0.24698(19) 0.0357(6) Uani 1 1 d . . .
H21A H 0.4229 0.2659 0.2468 0.043 Uiso 1 1 calc R . .
H21B H 0.3737 0.1592 0.2110 0.043 Uiso 1 1 calc R . .
C22 C 0.4385(5) 0.1236(4) 0.3519(3) 0.0795(12) Uani 1 1 d . . .
H22A H 0.3646 0.0534 0.3592 0.095 Uiso 1 1 calc R . .
H22B H 0.3512 0.1628 0.3991 0.095 Uiso 1 1 calc R . .
C23 C 0.6583(5) 0.1040(3) 0.3745(2) 0.0711(11) Uani 1 1 d . . .
H23A H 0.6905 0.0258 0.3846 0.085 Uiso 1 1 calc R . .
H23B H 0.6660 0.1277 0.4357 0.085 Uiso 1 1 calc R . .
C24 C 0.8167(4) 0.1700(2) 0.28511(17) 0.0335(5) Uani 1 1 d . . .
H24A H 0.9513 0.1305 0.2716 0.040 Uiso 1 1 calc R . .
H24B H 0.8508 0.2410 0.2971 0.040 Uiso 1 1 calc R . .
N1 N 1.0479(3) -0.07195(15) 0.20302(14) 0.0292(4) Uani 1 1 d . . .
N2 N 0.9504(3) 0.08010(14) 0.09603(13) 0.0249(4) Uani 1 1 d . . .
O1 O 1.4126(2) -0.12211(14) 0.24404(13) 0.0376(4) Uani 1 1 d . . .
O2 O 1.2429(3) -0.23383(13) 0.16100(12) 0.0326(4) Uani 1 1 d . . .
O3 O 1.2897(2) 0.03443(12) 0.06666(11) 0.0275(4) Uani 1 1 d . . .
S1 S 1.21744(8) -0.16300(4) 0.22927(4) 0.02515(17) Uani 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
C1 0.0285(11) 0.0225(11) 0.0260(11) -0.0056(9) -0.0051(9) 0.0001(9)
C2 0.0312(11) 0.0341(13) 0.0299(12) -0.0015(10) -0.0080(9) -0.0033(10)
C3 0.0326(12) 0.0386(14) 0.0355(13) -0.0015(11) -0.0025(10) -0.0068(10)
C4 0.0458(14) 0.0330(14) 0.0266(12) -0.0039(10) -0.0005(10) 0.0015(11)
C5 0.0515(15) 0.0463(16) 0.0283(13) -0.0010(11) -0.0157(11) 0.0009(12)
C6 0.0361(13) 0.0388(14) 0.0373(14) -0.0021(11) -0.0129(10) -0.0030(11)
C7 0.0660(19) 0.0458(17) 0.0312(14) 0.0034(12) 0.0052(13) 0.0001(14)
C8 0.0244(10) 0.0201(11) 0.0259(11) -0.0075(9) -0.0043(8) 0.0004(8)
C9 0.0307(11) 0.0246(11) 0.0242(11) -0.0006(9) -0.0013(9) 0.0035(9)
C10 0.0292(11) 0.0216(11) 0.0213(10) -0.0029(8) -0.0044(8) 0.0019(8)
C11 0.0271(10) 0.0205(11) 0.0248(11) -0.0031(9) -0.0027(8) 0.0004(8)
C12 0.0275(10) 0.0203(11) 0.0236(11) -0.0044(8) -0.0074(8) 0.0028(8)
C13 0.0222(10) 0.0231(11) 0.0282(11) -0.0036(9) -0.0044(8) 0.0018(8)
C14 0.0213(10) 0.0236(11) 0.0378(13) -0.0065(10) -0.0047(9) 0.0004(8)
C15 0.0285(11) 0.0181(10) 0.0239(11) -0.0014(8) -0.0031(8) 0.0012(8)
C16 0.0307(11) 0.0262(12) 0.0356(13) -0.0084(10) -0.0090(9) 0.0046(9)
C17 0.0398(13) 0.0253(12) 0.0372(13) -0.0112(10) -0.0087(10) -0.0007(10)
C18 0.0398(13) 0.0209(11) 0.0298(12) -0.0062(9) -0.0007(10) 0.0026(9)
C19 0.0323(11) 0.0244(12) 0.0272(11) -0.0010(9) -0.0025(9) 0.0062(9)
C20 0.0296(11) 0.0239(11) 0.0249(11) -0.0017(9) -0.0050(8) 0.0026(9)
C21 0.0274(11) 0.0287(13) 0.0452(15) -0.0073(11) 0.0028(10) 0.0028(9)
C22 0.0506(19) 0.113(3) 0.0486(19) 0.008(2) 0.0144(15) 0.0116(19)
C23 0.066(2) 0.096(3) 0.0343(16) 0.0106(17) -0.0006(14) -0.013(2)
C24 0.0401(13) 0.0337(13) 0.0253(12) -0.0030(10) -0.0082(10) 0.0005(10)
N1 0.0255(9) 0.0222(10) 0.0338(11) 0.0005(8) -0.0016(8) 0.0034(7)
N2 0.0229(9) 0.0193(9) 0.0306(10) -0.0032(8) -0.0046(7) 0.0010(7)
O1 0.0280(8) 0.0388(10) 0.0424(10) -0.0009(8) -0.0085(7) -0.0085(7)
O2 0.0392(9) 0.0285(9) 0.0288(9) -0.0079(7) -0.0044(7) 0.0087(7)
O3 0.0247(7) 0.0254(8) 0.0269(8) -0.0010(6) 0.0000(6) 0.0033(6)
S1 0.0240(3) 0.0218(3) 0.0268(3) -0.0021(2) -0.0035(2) 0.0012(2)

_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
C1 C6 1.384(3) . ?
C1 C2 1.385(3) . ?
C1 S1 1.763(2) . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(4) . ?
C4 C7 1.507(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.304(3) . ?
C8 N2 1.329(3) . ?
C8 O3 1.340(2) . ?
C9 O3 1.467(3) . ?
C9 C10 1.530(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.463(3) . ?
C10 C11 1.519(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.541(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C15 1.517(3) . ?
C12 C13 1.562(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.535(3) . ?
C13 C24 1.542(3) . ?
C13 C21 1.548(3) . ?
C14 N2 1.457(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.392(3) . ?
C15 C20 1.393(3) . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.500(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.510(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N1 S1 1.5985(19) . ?
O1 S1 1.4366(16) . ?
O2 S1 1.4447(17) . ?

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
C6 C1 C2 120.2(2) . . ?
C6 C1 S1 119.13(17) . . ?
C2 C1 S1 120.50(17) . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 121.8(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 118.3(2) . . ?
C3 C4 C7 121.1(2) . . ?
C5 C4 C7 120.6(2) . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.6(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
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 . . ?
N1 C8 N2 123.33(19) . . ?
N1 C8 O3 125.08(19) . . ?
N2 C8 O3 111.58(18) . . ?
O3 C9 C10 105.59(16) . . ?
O3 C9 H9A 110.6 . . ?
C10 C9 H9A 110.6 . . ?
O3 C9 H9B 110.6 . . ?
C10 C9 H9B 110.6 . . ?
H9A C9 H9B 108.8 . . ?
N2 C10 C11 108.99(17) . . ?
N2 C10 C9 100.45(16) . . ?
C11 C10 C9 117.17(18) . . ?
N2 C10 H10 109.9 . . ?
C11 C10 H10 109.9 . . ?
C9 C10 H10 109.9 . . ?
C10 C11 C12 110.25(17) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C15 C12 C11 112.57(17) . . ?
C15 C12 C13 115.05(17) . . ?
C11 C12 C13 110.48(17) . . ?
C15 C12 H12 106.0 . . ?
C11 C12 H12 106.0 . . ?
C13 C12 H12 106.0 . . ?
C14 C13 C24 110.25(19) . . ?
C14 C13 C21 107.37(17) . . ?
C24 C13 C21 103.16(19) . . ?
C14 C13 C12 106.98(17) . . ?
C24 C13 C12 114.73(18) . . ?
C21 C13 C12 114.15(18) . . ?
N2 C14 C13 111.44(16) . . ?
N2 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
N2 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C20 117.7(2) . . ?
C16 C15 C12 122.95(19) . . ?
C20 C15 C12 119.30(19) . . ?
C15 C16 C17 120.9(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.5(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C15 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
C22 C21 C13 106.4(2) . . ?
C22 C21 H21A 110.5 . . ?
C13 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C13 C21 H21B 110.5 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 C23 108.3(2) . . ?
C21 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C22 C23 C24 106.6(3) . . ?
C22 C23 H23A 110.4 . . ?
C24 C23 H23A 110.4 . . ?
C22 C23 H23B 110.4 . . ?
C24 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C23 C24 C13 105.5(2) . . ?
C23 C24 H24A 110.6 . . ?
C13 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
C13 C24 H24B 110.6 . . ?
H24A C24 H24B 108.8 . . ?
C8 N1 S1 122.19(15) . . ?
C8 N2 C14 125.19(18) . . ?
C8 N2 C10 112.18(17) . . ?
C14 N2 C10 119.74(17) . . ?
C8 O3 C9 108.50(16) . . ?
O1 S1 O2 115.77(10) . . ?
O1 S1 N1 114.44(11) . . ?
O2 S1 N1 110.04(10) . . ?
O1 S1 C1 107.79(10) . . ?
O2 S1 C1 107.60(10) . . ?
N1 S1 C1 99.71(10) . . ?

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
C6 C1 C2 C3 -1.5(4) . . . . ?
S1 C1 C2 C3 173.3(2) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C2 C3 C4 C7 -179.4(3) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
C7 C4 C5 C6 178.9(3) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
S1 C1 C6 C5 -173.9(2) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
O3 C9 C10 N2 -11.2(2) . . . . ?
O3 C9 C10 C11 106.6(2) . . . . ?
N2 C10 C11 C12 -53.0(2) . . . . ?
C9 C10 C11 C12 -166.12(18) . . . . ?
C10 C11 C12 C15 -168.94(17) . . . . ?
C10 C11 C12 C13 60.9(2) . . . . ?
C15 C12 C13 C14 172.06(17) . . . . ?
C11 C12 C13 C14 -59.1(2) . . . . ?
C15 C12 C13 C24 -65.3(2) . . . . ?
C11 C12 C13 C24 63.5(2) . . . . ?
C15 C12 C13 C21 53.4(3) . . . . ?
C11 C12 C13 C21 -177.74(19) . . . . ?
C24 C13 C14 N2 -72.7(2) . . . . ?
C21 C13 C14 N2 175.64(18) . . . . ?
C12 C13 C14 N2 52.7(2) . . . . ?
C11 C12 C15 C16 -40.4(3) . . . . ?
C13 C12 C15 C16 87.3(2) . . . . ?
C11 C12 C15 C20 138.2(2) . . . . ?
C13 C12 C15 C20 -94.0(2) . . . . ?
C20 C15 C16 C17 1.5(3) . . . . ?
C12 C15 C16 C17 -179.8(2) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C18 C19 C20 C15 0.4(3) . . . . ?
C16 C15 C20 C19 -1.6(3) . . . . ?
C12 C15 C20 C19 179.70(19) . . . . ?
C14 C13 C21 C22 88.4(3) . . . . ?
C24 C13 C21 C22 -28.0(3) . . . . ?
C12 C13 C21 C22 -153.2(3) . . . . ?
C13 C21 C22 C23 14.1(4) . . . . ?
C21 C22 C23 C24 5.9(4) . . . . ?
C22 C23 C24 C13 -23.7(4) . . . . ?
C14 C13 C24 C23 -82.8(3) . . . . ?
C21 C13 C24 C23 31.6(3) . . . . ?
C12 C13 C24 C23 156.4(2) . . . . ?
N2 C8 N1 S1 172.16(17) . . . . ?
O3 C8 N1 S1 -7.0(3) . . . . ?
N1 C8 N2 C14 10.1(3) . . . . ?
O3 C8 N2 C14 -170.70(18) . . . . ?
N1 C8 N2 C10 170.7(2) . . . . ?
O3 C8 N2 C10 -10.1(2) . . . . ?
C13 C14 N2 C8 106.7(2) . . . . ?
C13 C14 N2 C10 -52.5(3) . . . . ?
C11 C10 N2 C8 -110.6(2) . . . . ?
C9 C10 N2 C8 13.1(2) . . . . ?
C11 C10 N2 C14 51.2(2) . . . . ?
C9 C10 N2 C14 174.88(18) . . . . ?
N1 C8 O3 C9 -179.0(2) . . . . ?
N2 C8 O3 C9 1.8(2) . . . . ?
C10 C9 O3 C8 6.5(2) . . . . ?
C8 N1 S1 O1 57.8(2) . . . . ?
C8 N1 S1 O2 -74.6(2) . . . . ?
C8 N1 S1 C1 172.52(19) . . . . ?
C6 C1 S1 O1 -15.3(2) . . . . ?
C2 C1 S1 O1 169.87(19) . . . . ?
C6 C1 S1 O2 110.2(2) . . . . ?
C2 C1 S1 O2 -64.6(2) . . . . ?
C6 C1 S1 N1 -135.0(2) . . . . ?
C2 C1 S1 N1 50.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.126