# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


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# 
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#  experimental, refinement, atomic coordinates, 
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data_20120013_0m
_database_code_depnum_ccdc_archive 'CCDC 916093'
#TrackingRef 'web_deposit_cif_file_0_ChenDiao_1355796578.20120013_0m.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H40 N2 O3 S'
_chemical_formula_weight         580.77
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           Orthorhombic
_symmetry_space_group_name_H-M   P212121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
_cell_length_a                   9.3474(11)
_cell_length_b                   11.7017(18)
_cell_length_c                   28.722(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3141.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5304
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      24.99
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      1.228
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6361
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   sadabs
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12873
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5304
_reflns_number_gt                4581
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0741P)^2^+2.0940P] 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    refall
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0075(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5304
_refine_ls_number_parameters     386
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1865
_refine_ls_wR_factor_gt          0.1802
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.85493(15) 0.92378(16) 0.97450(4) 0.0766(5) Uani 1 1 d . . .
N1 N 0.8420(3) 0.8967(3) 0.84756(10) 0.0391(7) Uani 1 1 d . . .
N2 N 0.7058(4) 0.9720(3) 0.95208(11) 0.0524(9) Uani 1 1 d . . .
H2' H 0.6283 0.9800 0.9692 0.063 Uiso 1 1 calc R . .
C19 C 0.6938(7) 0.9357(5) 0.68548(16) 0.0719(15) Uani 1 1 d . . .
H1 H 0.6505 0.9625 0.6576 0.086 Uiso 1 1 calc R . .
C18 C 0.8348(6) 0.9523(4) 0.69326(15) 0.0648(13) Uani 1 1 d . . .
H12 H 0.8901 0.9921 0.6707 0.078 Uiso 1 1 calc R . .
C17 C 0.9004(5) 0.9127(4) 0.73319(13) 0.0480(10) Uani 1 1 d . . .
H13 H 0.9996 0.9254 0.7381 0.058 Uiso 1 1 calc R . .
C16 C 0.8207(4) 0.8544(4) 0.76595(13) 0.0431(9) Uani 1 1 d . . .
C9 C 0.8834(4) 0.8112(3) 0.81203(12) 0.0393(8) Uani 1 1 d . . .
C8 C 0.7146(4) 0.8936(3) 0.87246(13) 0.0417(9) Uani 1 1 d . . .
C1 C 0.7061(5) 1.0016(4) 0.90220(13) 0.0463(10) Uani 1 1 d . . .
C32 C 0.8167(8) 0.9504(6) 1.03523(16) 0.0828(17) Uani 1 1 d . . .
C33 C 0.9486(7) 0.9049(8) 1.06090(19) 0.105(3) Uani 1 1 d . . .
H30 H 0.9499 0.8212 1.0592 0.157 Uiso 1 1 calc R . .
H31 H 0.9448 0.9287 1.0936 0.157 Uiso 1 1 calc R . .
H2 H 1.0353 0.9356 1.0464 0.157 Uiso 1 1 calc R . .
C35 C 0.6883(8) 0.9024(8) 1.0522(2) 0.113(3) Uani 1 1 d . . .
H33 H 0.6867 0.9077 1.0863 0.170 Uiso 1 1 calc R . .
H34 H 0.6827 0.8220 1.0429 0.170 Uiso 1 1 calc R . .
H3 H 0.6066 0.9442 1.0393 0.170 Uiso 1 1 calc R . .
O2 O 0.8632(7) 0.7987(5) 0.97004(14) 0.129(2) Uani 1 1 d . . .
C7 C 0.9059(4) 1.0049(3) 0.85331(12) 0.0416(9) Uani 1 1 d . . .
C2 C 0.8355(5) 1.0657(4) 0.88770(13) 0.0483(10) Uani 1 1 d . . .
C3 C 0.8839(6) 1.1686(4) 0.90078(16) 0.0624(12) Uani 1 1 d . . .
H9 H 0.8360 1.2095 0.9247 0.075 Uiso 1 1 calc R . .
C4 C 1.0035(6) 1.2158(5) 0.87967(19) 0.0709(15) Uani 1 1 d . . .
H6 H 1.0403 1.2874 0.8896 0.085 Uiso 1 1 calc R . .
C5 C 1.0672(6) 1.1568(4) 0.84414(16) 0.0600(12) Uani 1 1 d . . .
H7 H 1.1462 1.1907 0.8285 0.072 Uiso 1 1 calc R . .
C6 C 1.0221(5) 1.0518(4) 0.83023(14) 0.0491(10) Uani 1 1 d . . .
H8 H 1.0685 1.0121 0.8057 0.059 Uiso 1 1 calc R . .
C20 C 0.6145(6) 0.8798(5) 0.71818(18) 0.0752(16) Uani 1 1 d . . .
H11 H 0.5153 0.8678 0.7130 0.090 Uiso 1 1 calc R . .
C21 C 0.6758(5) 0.8410(5) 0.75826(15) 0.0615(13) Uani 1 1 d . . .
H10 H 0.6183 0.8044 0.7811 0.074 Uiso 1 1 calc R . .
C10 C 1.0464(4) 0.7941(3) 0.81167(13) 0.0398(9) Uani 1 1 d . . .
C15 C 1.1121(5) 0.7454(4) 0.77386(16) 0.0519(11) Uani 1 1 d . . .
H18 H 1.0586 0.7301 0.7464 0.062 Uiso 1 1 calc R . .
C14 C 1.2552(5) 0.7185(5) 0.7755(2) 0.0656(13) Uani 1 1 d . . .
H17 H 1.2991 0.6842 0.7492 0.079 Uiso 1 1 calc R . .
C13 C 1.3343(5) 0.7397(5) 0.8137(2) 0.0725(15) Uani 1 1 d . . .
H16 H 1.4333 0.7214 0.8141 0.087 Uiso 1 1 calc R . .
C12 C 1.2714(5) 0.7876(5) 0.85144(19) 0.0629(13) Uani 1 1 d . . .
H15 H 1.3265 0.8036 0.8784 0.075 Uiso 1 1 calc R . .
C11 C 1.1282(4) 0.8128(4) 0.85074(15) 0.0513(10) Uani 1 1 d . . .
H14 H 1.0846 0.8439 0.8778 0.062 Uiso 1 1 calc R . .
C22 C 0.8310(4) 0.6911(3) 0.82514(13) 0.0423(9) Uani 1 1 d . . .
C27 C 0.7885(5) 0.6150(4) 0.79153(16) 0.0559(11) Uani 1 1 d . . .
H23 H 0.7829 0.6391 0.7600 0.067 Uiso 1 1 calc R . .
C26 C 0.7542(6) 0.5056(5) 0.8028(2) 0.0715(15) Uani 1 1 d . . .
H22 H 0.7245 0.4542 0.7791 0.086 Uiso 1 1 calc R . .
C25 C 0.7623(6) 0.4688(5) 0.8479(2) 0.0792(17) Uani 1 1 d . . .
H21 H 0.7352 0.3929 0.8557 0.095 Uiso 1 1 calc R . .
C24 C 0.8092(6) 0.5416(5) 0.8814(2) 0.0705(14) Uani 1 1 d . . .
H20 H 0.8181 0.5155 0.9126 0.085 Uiso 1 1 calc R . .
C23 C 0.8442(5) 0.6535(4) 0.87049(15) 0.0529(10) Uani 1 1 d . . .
H19 H 0.8772 0.7040 0.8941 0.063 Uiso 1 1 calc R . .
O1 O 0.6241(3) 0.8208(3) 0.87067(10) 0.0491(7) Uani 1 1 d . . .
C28 C 0.5618(5) 1.0601(5) 0.89151(17) 0.0642(13) Uani 1 1 d . . .
H25 H 0.4849 1.0022 0.8971 0.077 Uiso 1 1 calc R . .
C31 C 0.5295(8) 1.1591(6) 0.9206(3) 0.099(2) Uani 1 1 d . . .
H27 H 0.6183 1.1998 0.9279 0.148 Uiso 1 1 calc R . .
H26 H 0.4842 1.1335 0.9496 0.148 Uiso 1 1 calc R . .
H28 H 0.4643 1.2103 0.9040 0.148 Uiso 1 1 calc R . .
C29 C 0.5543(6) 1.0926(6) 0.8418(2) 0.0803(17) Uani 1 1 d D . .
H29 H 0.6245 1.1459 0.8318 0.096 Uiso 1 1 calc R . .
C34 C 0.8131(19) 1.0842(8) 1.0388(3) 0.195(6) Uani 1 1 d . . .
H37A H 0.7463 1.1148 1.0157 0.292 Uiso 1 1 calc R . .
H37B H 0.9090 1.1148 1.0330 0.292 Uiso 1 1 calc R . .
H37C H 0.7817 1.1066 1.0701 0.292 Uiso 1 1 calc R . .
O3 O 0.3914(7) 0.9021(7) 0.9789(3) 0.157(3) Uani 1 1 d . . .
H3A H 0.3847 0.8524 0.9999 0.235 Uiso 1 1 calc R . .
C36 C 0.2627(10) 0.9506(13) 0.9718(4) 0.162(4) Uani 1 1 d . . .
H32A H 0.2396 1.0007 0.9981 0.243 Uiso 1 1 calc R . .
H32B H 0.1897 0.8909 0.9692 0.243 Uiso 1 1 calc R . .
H32C H 0.2651 0.9955 0.9430 0.243 Uiso 1 1 calc R . .
C30 C 0.4679(10) 1.0594(10) 0.8108(4) 0.151(4) Uani 1 1 d D . .
H30A H 0.3949 1.0060 0.8184 0.181 Uiso 1 1 calc R . .
H30B H 0.4759 1.0878 0.7799 0.181 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
S1 0.0749(9) 0.1182(13) 0.0365(5) 0.0110(7) 0.0053(6) 0.0190(9)
N1 0.0351(16) 0.0460(18) 0.0363(15) -0.0005(13) 0.0031(13) -0.0034(14)
N2 0.061(2) 0.057(2) 0.0398(17) 0.0024(15) 0.0155(16) 0.0038(18)
C19 0.099(4) 0.073(3) 0.043(2) 0.007(2) -0.020(3) 0.017(3)
C18 0.093(4) 0.059(3) 0.042(2) 0.009(2) -0.004(2) 0.003(3)
C17 0.058(2) 0.048(2) 0.0374(19) -0.0011(18) 0.0001(17) -0.001(2)
C16 0.045(2) 0.046(2) 0.0379(19) 0.0007(17) 0.0036(17) 0.0035(18)
C9 0.0342(18) 0.048(2) 0.0363(18) -0.0011(16) 0.0012(15) 0.0006(17)
C8 0.042(2) 0.046(2) 0.0375(19) 0.0068(16) 0.0037(16) 0.0021(19)
C1 0.056(2) 0.045(2) 0.038(2) 0.0065(17) 0.0074(18) 0.010(2)
C32 0.111(5) 0.094(4) 0.044(3) 0.000(3) 0.002(3) -0.004(4)
C33 0.101(5) 0.167(8) 0.046(3) 0.012(4) -0.011(3) -0.022(5)
C35 0.096(4) 0.187(9) 0.058(3) 0.032(4) 0.028(3) 0.030(5)
O2 0.206(6) 0.108(4) 0.075(3) -0.017(2) -0.032(3) 0.085(4)
C7 0.043(2) 0.047(2) 0.0347(18) 0.0046(16) -0.0043(16) 0.0012(18)
C2 0.059(3) 0.043(2) 0.0425(19) 0.0039(17) 0.0038(18) 0.002(2)
C3 0.078(3) 0.050(3) 0.059(3) -0.006(2) 0.017(2) 0.003(3)
C4 0.093(4) 0.047(3) 0.073(3) -0.005(2) -0.002(3) -0.019(3)
C5 0.072(3) 0.056(3) 0.051(2) 0.008(2) 0.007(2) -0.018(2)
C6 0.053(2) 0.054(3) 0.040(2) 0.0042(18) 0.0045(18) -0.010(2)
C20 0.062(3) 0.101(4) 0.062(3) -0.005(3) -0.024(3) 0.015(3)
C21 0.041(2) 0.093(4) 0.050(2) 0.011(2) -0.0063(19) -0.002(2)
C10 0.0352(19) 0.041(2) 0.043(2) 0.0051(17) 0.0055(17) -0.0028(17)
C15 0.046(2) 0.053(3) 0.056(2) -0.003(2) 0.006(2) -0.004(2)
C14 0.049(3) 0.060(3) 0.088(4) 0.010(3) 0.024(3) 0.012(2)
C13 0.033(2) 0.072(3) 0.112(4) 0.025(3) 0.007(3) -0.002(2)
C12 0.046(2) 0.071(3) 0.072(3) 0.021(3) -0.014(2) -0.008(2)
C11 0.041(2) 0.060(3) 0.053(2) 0.009(2) -0.0028(19) -0.007(2)
C22 0.0311(19) 0.046(2) 0.049(2) 0.0026(17) 0.0054(16) -0.0046(17)
C27 0.044(2) 0.064(3) 0.059(3) -0.008(2) 0.008(2) -0.010(2)
C26 0.056(3) 0.057(3) 0.102(4) -0.014(3) 0.016(3) -0.014(2)
C25 0.067(3) 0.050(3) 0.121(5) 0.018(3) 0.016(3) -0.012(3)
C24 0.065(3) 0.062(3) 0.085(3) 0.025(3) 0.013(3) 0.005(3)
C23 0.050(2) 0.051(2) 0.057(2) 0.004(2) 0.004(2) 0.003(2)
O1 0.0374(14) 0.0538(17) 0.0561(16) 0.0038(13) 0.0073(13) -0.0055(14)
C28 0.057(3) 0.063(3) 0.072(3) 0.013(3) 0.013(2) 0.013(2)
C31 0.097(4) 0.070(4) 0.129(6) -0.009(4) 0.010(4) 0.023(4)
C29 0.067(3) 0.093(4) 0.081(4) 0.034(3) -0.010(3) 0.013(3)
C34 0.38(2) 0.105(7) 0.099(6) -0.033(5) -0.022(9) -0.037(10)
O3 0.126(5) 0.167(6) 0.176(6) 0.075(5) 0.022(4) -0.037(5)
C36 0.090(6) 0.232(14) 0.163(9) -0.007(9) 0.014(6) 0.014(7)
C30 0.102(6) 0.180(10) 0.170(9) 0.087(8) -0.010(6) 0.018(6)
_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 1.471(5) . ?
S1 N2 1.636(4) . ?
S1 C32 1.808(5) . ?
N1 C8 1.390(5) . ?
N1 C7 1.410(5) . ?
N1 C9 1.481(5) . ?
N2 C1 1.474(5) . ?
N2 H2' 0.8800 . ?
C19 C18 1.351(8) . ?
C19 C20 1.363(8) . ?
C19 H1 0.9500 . ?
C18 C17 1.381(6) . ?
C18 H12 0.9500 . ?
C17 C16 1.380(6) . ?
C17 H13 0.9500 . ?
C16 C21 1.381(6) . ?
C16 C9 1.533(5) . ?
C9 C22 1.534(6) . ?
C9 C10 1.537(5) . ?
C8 O1 1.201(5) . ?
C8 C1 1.527(6) . ?
C1 C2 1.483(6) . ?
C1 C28 1.544(6) . ?
C32 C35 1.412(10) . ?
C32 C33 1.532(9) . ?
C32 C34 1.569(11) . ?
C33 H30 0.9800 . ?
C33 H31 0.9800 . ?
C33 H2 0.9800 . ?
C35 H33 0.9800 . ?
C35 H34 0.9800 . ?
C35 H3 0.9800 . ?
C7 C2 1.384(6) . ?
C7 C6 1.386(6) . ?
C2 C3 1.340(7) . ?
C3 C4 1.386(7) . ?
C3 H9 0.9500 . ?
C4 C5 1.368(7) . ?
C4 H6 0.9500 . ?
C5 C6 1.359(7) . ?
C5 H7 0.9500 . ?
C6 H8 0.9500 . ?
C20 C21 1.364(7) . ?
C20 H11 0.9500 . ?
C21 H10 0.9500 . ?
C10 C15 1.372(6) . ?
C10 C11 1.376(6) . ?
C15 C14 1.374(7) . ?
C15 H18 0.9500 . ?
C14 C13 1.345(8) . ?
C14 H17 0.9500 . ?
C13 C12 1.355(8) . ?
C13 H16 0.9500 . ?
C12 C11 1.371(6) . ?
C12 H15 0.9500 . ?
C11 H14 0.9500 . ?
C22 C27 1.373(6) . ?
C22 C23 1.380(6) . ?
C27 C26 1.358(7) . ?
C27 H23 0.9500 . ?
C26 C25 1.368(9) . ?
C26 H22 0.9500 . ?
C25 C24 1.358(8) . ?
C25 H21 0.9500 . ?
C24 C23 1.386(7) . ?
C24 H20 0.9500 . ?
C23 H19 0.9500 . ?
C28 C31 1.461(8) . ?
C28 C29 1.479(7) . ?
C28 H25 1.0000 . ?
C31 H27 0.9800 . ?
C31 H26 0.9800 . ?
C31 H28 0.9800 . ?
C29 C30 1.264(10) . ?
C29 H29 0.9500 . ?
C34 H37A 0.9800 . ?
C34 H37B 0.9800 . ?
C34 H37C 0.9800 . ?
O3 C36 1.346(11) . ?
O3 H3A 0.8400 . ?
C36 H32A 0.9800 . ?
C36 H32B 0.9800 . ?
C36 H32C 0.9800 . ?
C30 H30A 0.9500 . ?
C30 H30B 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 N2 110.7(3) . . ?
O2 S1 C32 105.4(3) . . ?
N2 S1 C32 98.7(3) . . ?
C8 N1 C7 109.1(3) . . ?
C8 N1 C9 124.1(3) . . ?
C7 N1 C9 125.2(3) . . ?
C1 N2 S1 117.5(3) . . ?
C1 N2 H2' 121.3 . . ?
S1 N2 H2' 121.3 . . ?
C18 C19 C20 119.0(4) . . ?
C18 C19 H1 120.5 . . ?
C20 C19 H1 120.5 . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 H12 119.3 . . ?
C17 C18 H12 119.3 . . ?
C16 C17 C18 119.5(4) . . ?
C16 C17 H13 120.3 . . ?
C18 C17 H13 120.3 . . ?
C17 C16 C21 118.4(4) . . ?
C17 C16 C9 123.0(4) . . ?
C21 C16 C9 118.4(4) . . ?
N1 C9 C22 111.5(3) . . ?
N1 C9 C16 105.8(3) . . ?
C22 C9 C16 113.1(3) . . ?
N1 C9 C10 110.6(3) . . ?
C22 C9 C10 101.5(3) . . ?
C16 C9 C10 114.6(3) . . ?
O1 C8 N1 126.8(4) . . ?
O1 C8 C1 125.1(3) . . ?
N1 C8 C1 108.1(3) . . ?
N2 C1 C2 113.2(4) . . ?
N2 C1 C8 110.5(3) . . ?
C2 C1 C8 102.7(3) . . ?
N2 C1 C28 107.2(3) . . ?
C2 C1 C28 115.6(3) . . ?
C8 C1 C28 107.5(4) . . ?
C35 C32 C33 112.3(5) . . ?
C35 C32 C34 110.9(9) . . ?
C33 C32 C34 109.4(8) . . ?
C35 C32 S1 115.7(5) . . ?
C33 C32 S1 104.2(4) . . ?
C34 C32 S1 103.9(5) . . ?
C32 C33 H30 109.5 . . ?
C32 C33 H31 109.5 . . ?
H30 C33 H31 109.5 . . ?
C32 C33 H2 109.5 . . ?
H30 C33 H2 109.5 . . ?
H31 C33 H2 109.5 . . ?
C32 C35 H33 109.5 . . ?
C32 C35 H34 109.5 . . ?
H33 C35 H34 109.5 . . ?
C32 C35 H3 109.5 . . ?
H33 C35 H3 109.5 . . ?
H34 C35 H3 109.5 . . ?
C2 C7 C6 120.7(4) . . ?
C2 C7 N1 110.1(3) . . ?
C6 C7 N1 129.2(4) . . ?
C3 C2 C7 120.1(4) . . ?
C3 C2 C1 130.7(4) . . ?
C7 C2 C1 109.1(4) . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H9 119.7 . . ?
C4 C3 H9 119.7 . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 H6 120.8 . . ?
C3 C4 H6 120.8 . . ?
C6 C5 C4 122.7(5) . . ?
C6 C5 H7 118.7 . . ?
C4 C5 H7 118.7 . . ?
C5 C6 C7 117.4(4) . . ?
C5 C6 H8 121.3 . . ?
C7 C6 H8 121.3 . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H11 119.6 . . ?
C19 C20 H11 119.6 . . ?
C20 C21 C16 120.6(5) . . ?
C20 C21 H10 119.7 . . ?
C16 C21 H10 119.7 . . ?
C15 C10 C11 117.6(4) . . ?
C15 C10 C9 120.2(4) . . ?
C11 C10 C9 121.7(3) . . ?
C10 C15 C14 120.2(5) . . ?
C10 C15 H18 119.9 . . ?
C14 C15 H18 119.9 . . ?
C13 C14 C15 121.4(5) . . ?
C13 C14 H17 119.3 . . ?
C15 C14 H17 119.3 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H16 120.4 . . ?
C12 C13 H16 120.4 . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H15 120.0 . . ?
C11 C12 H15 120.0 . . ?
C12 C11 C10 121.4(4) . . ?
C12 C11 H14 119.3 . . ?
C10 C11 H14 119.3 . . ?
C27 C22 C23 118.8(4) . . ?
C27 C22 C9 120.9(4) . . ?
C23 C22 C9 119.7(4) . . ?
C26 C27 C22 120.8(5) . . ?
C26 C27 H23 119.6 . . ?
C22 C27 H23 119.6 . . ?
C27 C26 C25 120.6(5) . . ?
C27 C26 H22 119.7 . . ?
C25 C26 H22 119.7 . . ?
C24 C25 C26 119.5(5) . . ?
C24 C25 H21 120.3 . . ?
C26 C25 H21 120.3 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H20 119.7 . . ?
C23 C24 H20 119.7 . . ?
C22 C23 C24 119.6(5) . . ?
C22 C23 H19 120.2 . . ?
C24 C23 H19 120.2 . . ?
C31 C28 C29 109.9(5) . . ?
C31 C28 C1 114.7(5) . . ?
C29 C28 C1 110.3(4) . . ?
C31 C28 H25 107.2 . . ?
C29 C28 H25 107.2 . . ?
C1 C28 H25 107.2 . . ?
C28 C31 H27 109.5 . . ?
C28 C31 H26 109.5 . . ?
H27 C31 H26 109.5 . . ?
C28 C31 H28 109.5 . . ?
H27 C31 H28 109.5 . . ?
H26 C31 H28 109.5 . . ?
C30 C29 C28 129.1(7) . . ?
C30 C29 H29 115.4 . . ?
C28 C29 H29 115.4 . . ?
C32 C34 H37A 109.5 . . ?
C32 C34 H37B 109.5 . . ?
H37A C34 H37B 109.5 . . ?
C32 C34 H37C 109.5 . . ?
H37A C34 H37C 109.5 . . ?
H37B C34 H37C 109.5 . . ?
C36 O3 H3A 109.5 . . ?
O3 C36 H32A 109.5 . . ?
O3 C36 H32B 109.5 . . ?
H32A C36 H32B 109.5 . . ?
O3 C36 H32C 109.5 . . ?
H32A C36 H32C 109.5 . . ?
H32B C36 H32C 109.5 . . ?
C29 C30 H30A 120.0 . . ?
C29 C30 H30B 120.0 . . ?
H30A C30 H30B 120.0 . . ?
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 N2 C1 -89.0(4) . . . . ?
C32 S1 N2 C1 160.8(4) . . . . ?
C20 C19 C18 C17 0.9(8) . . . . ?
C19 C18 C17 C16 0.2(7) . . . . ?
C18 C17 C16 C21 -2.2(6) . . . . ?
C18 C17 C16 C9 -177.7(4) . . . . ?
C8 N1 C9 C22 -35.2(5) . . . . ?
C7 N1 C9 C22 160.7(3) . . . . ?
C8 N1 C9 C16 88.1(4) . . . . ?
C7 N1 C9 C16 -76.0(4) . . . . ?
C8 N1 C9 C10 -147.3(3) . . . . ?
C7 N1 C9 C10 48.6(5) . . . . ?
C17 C16 C9 N1 99.2(4) . . . . ?
C21 C16 C9 N1 -76.4(5) . . . . ?
C17 C16 C9 C22 -138.6(4) . . . . ?
C21 C16 C9 C22 45.9(5) . . . . ?
C17 C16 C9 C10 -22.9(6) . . . . ?
C21 C16 C9 C10 161.5(4) . . . . ?
C7 N1 C8 O1 169.8(4) . . . . ?
C9 N1 C8 O1 3.5(6) . . . . ?
C7 N1 C8 C1 -8.7(4) . . . . ?
C9 N1 C8 C1 -175.0(3) . . . . ?
S1 N2 C1 C2 -43.5(5) . . . . ?
S1 N2 C1 C8 71.0(4) . . . . ?
S1 N2 C1 C28 -172.2(3) . . . . ?
O1 C8 C1 N2 64.7(5) . . . . ?
N1 C8 C1 N2 -116.7(4) . . . . ?
O1 C8 C1 C2 -174.3(4) . . . . ?
N1 C8 C1 C2 4.3(4) . . . . ?
O1 C8 C1 C28 -51.9(5) . . . . ?
N1 C8 C1 C28 126.7(3) . . . . ?
O2 S1 C32 C35 -59.8(7) . . . . ?
N2 S1 C32 C35 54.6(6) . . . . ?
O2 S1 C32 C33 63.9(6) . . . . ?
N2 S1 C32 C33 178.3(5) . . . . ?
O2 S1 C32 C34 178.4(8) . . . . ?
N2 S1 C32 C34 -67.1(8) . . . . ?
C8 N1 C7 C2 10.1(4) . . . . ?
C9 N1 C7 C2 176.2(3) . . . . ?
C8 N1 C7 C6 -170.3(4) . . . . ?
C9 N1 C7 C6 -4.2(6) . . . . ?
C6 C7 C2 C3 -3.6(6) . . . . ?
N1 C7 C2 C3 176.1(4) . . . . ?
C6 C7 C2 C1 173.2(4) . . . . ?
N1 C7 C2 C1 -7.2(4) . . . . ?
N2 C1 C2 C3 -62.9(6) . . . . ?
C8 C1 C2 C3 178.0(5) . . . . ?
C28 C1 C2 C3 61.3(6) . . . . ?
N2 C1 C2 C7 120.8(4) . . . . ?
C8 C1 C2 C7 1.7(4) . . . . ?
C28 C1 C2 C7 -115.0(4) . . . . ?
C7 C2 C3 C4 0.9(7) . . . . ?
C1 C2 C3 C4 -175.0(5) . . . . ?
C2 C3 C4 C5 2.4(8) . . . . ?
C3 C4 C5 C6 -3.2(8) . . . . ?
C4 C5 C6 C7 0.6(7) . . . . ?
C2 C7 C6 C5 2.8(6) . . . . ?
N1 C7 C6 C5 -176.8(4) . . . . ?
C18 C19 C20 C21 0.0(9) . . . . ?
C19 C20 C21 C16 -2.0(9) . . . . ?
C17 C16 C21 C20 3.0(7) . . . . ?
C9 C16 C21 C20 178.8(5) . . . . ?
N1 C9 C10 C15 -161.3(4) . . . . ?
C22 C9 C10 C15 80.3(4) . . . . ?
C16 C9 C10 C15 -41.9(5) . . . . ?
N1 C9 C10 C11 27.1(5) . . . . ?
C22 C9 C10 C11 -91.3(4) . . . . ?
C16 C9 C10 C11 146.5(4) . . . . ?
C11 C10 C15 C14 -0.9(6) . . . . ?
C9 C10 C15 C14 -172.8(4) . . . . ?
C10 C15 C14 C13 -0.5(8) . . . . ?
C15 C14 C13 C12 0.7(8) . . . . ?
C14 C13 C12 C11 0.6(8) . . . . ?
C13 C12 C11 C10 -2.1(7) . . . . ?
C15 C10 C11 C12 2.2(6) . . . . ?
C9 C10 C11 C12 174.0(4) . . . . ?
N1 C9 C22 C27 145.7(4) . . . . ?
C16 C9 C22 C27 26.7(5) . . . . ?
C10 C9 C22 C27 -96.5(4) . . . . ?
N1 C9 C22 C23 -42.9(5) . . . . ?
C16 C9 C22 C23 -161.9(4) . . . . ?
C10 C9 C22 C23 74.8(4) . . . . ?
C23 C22 C27 C26 2.7(7) . . . . ?
C9 C22 C27 C26 174.1(4) . . . . ?
C22 C27 C26 C25 -0.4(8) . . . . ?
C27 C26 C25 C24 -2.0(8) . . . . ?
C26 C25 C24 C23 2.2(8) . . . . ?
C27 C22 C23 C24 -2.5(6) . . . . ?
C9 C22 C23 C24 -174.1(4) . . . . ?
C25 C24 C23 C22 0.1(8) . . . . ?
N2 C1 C28 C31 55.2(6) . . . . ?
C2 C1 C28 C31 -72.0(6) . . . . ?
C8 C1 C28 C31 174.0(5) . . . . ?
N2 C1 C28 C29 179.9(5) . . . . ?
C2 C1 C28 C29 52.7(6) . . . . ?
C8 C1 C28 C29 -61.3(5) . . . . ?
C31 C28 C29 C30 -114.4(9) . . . . ?
C1 C28 C29 C30 118.2(9) . . . . ?
_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.056