# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


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#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_a20221b
_database_code_depnum_ccdc_archive 'CCDC 897451'
#TrackingRef 'web_deposit_cif_file_0_RenhuaFan_1345606190.3aa.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H35 N2 O2 S'
_chemical_formula_weight         595.75

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   17.111(13)
_cell_length_b                   9.641(7)
_cell_length_c                   20.781(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.619(10)
_cell_angle_gamma                90.00
_cell_volume                     3380(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1012
_cell_measurement_theta_min      2.860
_cell_measurement_theta_max      25.552

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1260
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9806
_exptl_absorpt_correction_T_max  0.9935
_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            14014
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6242
_reflns_number_gt                4212
_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^)+(0.1036P)^2^+0.0000P] 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         6242
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1704
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_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
S1 S 0.16039(3) 0.50759(6) 1.05117(3) 0.04061(19) Uani 1 1 d . . .
O1 O 0.21543(11) 0.45105(18) 1.10389(8) 0.0537(5) Uani 1 1 d . . .
O2 O 0.08366(10) 0.44670(17) 1.03315(8) 0.0509(4) Uani 1 1 d . . .
N1 N 0.20301(11) 0.49884(17) 0.98310(9) 0.0382(4) Uani 1 1 d . . .
N2 N 0.25707(12) 0.7450(2) 0.79878(9) 0.0457(5) Uani 1 1 d . . .
C1 C 0.14963(15) 0.6871(2) 1.06431(11) 0.0427(6) Uani 1 1 d . . .
C2 C 0.21701(17) 0.7640(3) 1.09038(13) 0.0579(7) Uani 1 1 d . . .
H2 H 0.2666 0.7222 1.0992 0.069 Uiso 1 1 calc R . .
C3 C 0.2080(2) 0.9040(3) 1.10267(15) 0.0730(9) Uani 1 1 d . . .
H3 H 0.2524 0.9562 1.1194 0.088 Uiso 1 1 calc R . .
C4 C 0.1346(2) 0.9682(3) 1.09074(14) 0.0697(9) Uani 1 1 d . . .
C5 C 0.0684(2) 0.8892(3) 1.06462(14) 0.0675(8) Uani 1 1 d . . .
H5 H 0.0188 0.9309 1.0564 0.081 Uiso 1 1 calc R . .
C6 C 0.07555(16) 0.7495(3) 1.05082(12) 0.0526(6) Uani 1 1 d . . .
H6 H 0.0313 0.6982 1.0327 0.063 Uiso 1 1 calc R . .
C7 C 0.1249(3) 1.1218(3) 1.1065(2) 0.1166(16) Uani 1 1 d . . .
H7A H 0.1758 1.1605 1.1239 0.175 Uiso 1 1 calc R . .
H7B H 0.0902 1.1307 1.1380 0.175 Uiso 1 1 calc R . .
H7C H 0.1028 1.1705 1.0673 0.175 Uiso 1 1 calc R . .
C8 C 0.34111(18) 0.3162(3) 1.05178(13) 0.0585(7) Uani 1 1 d . . .
H8 H 0.2961 0.2660 1.0344 0.070 Uiso 1 1 calc R . .
C9 C 0.4008(2) 0.2530(4) 1.09517(15) 0.0751(9) Uani 1 1 d . . .
H9 H 0.3954 0.1611 1.1072 0.090 Uiso 1 1 calc R . .
C10 C 0.4686(2) 0.3271(5) 1.12074(16) 0.0892(12) Uani 1 1 d . . .
H10 H 0.5084 0.2848 1.1502 0.107 Uiso 1 1 calc R . .
C11 C 0.47693(19) 0.4636(4) 1.10251(16) 0.0812(10) Uani 1 1 d . . .
H11 H 0.5226 0.5127 1.1193 0.097 Uiso 1 1 calc R . .
C12 C 0.41701(17) 0.5273(3) 1.05912(14) 0.0619(7) Uani 1 1 d . . .
H12 H 0.4229 0.6190 1.0469 0.074 Uiso 1 1 calc R . .
C13 C 0.34810(15) 0.4550(3) 1.03383(11) 0.0454(6) Uani 1 1 d . . .
C14 C 0.28655(13) 0.5212(2) 0.98481(10) 0.0391(5) Uani 1 1 d . . .
C15 C 0.29663(14) 0.5934(2) 0.93045(11) 0.0438(6) Uani 1 1 d . . .
H15 H 0.3451 0.6212 0.9201 0.053 Uiso 1 1 calc R . .
C16 C 0.21995(13) 0.6199(2) 0.89151(10) 0.0384(5) Uani 1 1 d . . .
C17 C 0.16250(13) 0.5628(2) 0.92456(10) 0.0375(5) Uani 1 1 d . . .
C18 C 0.08225(14) 0.5729(2) 0.89953(12) 0.0456(6) Uani 1 1 d . . .
H18 H 0.0442 0.5380 0.9223 0.055 Uiso 1 1 calc R . .
C19 C 0.06067(15) 0.6371(3) 0.83921(12) 0.0502(6) Uani 1 1 d . . .
H19 H 0.0071 0.6432 0.8218 0.060 Uiso 1 1 calc R . .
C20 C 0.11612(15) 0.6933(3) 0.80319(11) 0.0474(6) Uani 1 1 d . . .
C21 C 0.19657(14) 0.6855(2) 0.83083(11) 0.0415(5) Uani 1 1 d . . .
C22 C 0.08798(18) 0.7605(3) 0.73735(13) 0.0678(8) Uani 1 1 d . . .
H22A H 0.0735 0.8551 0.7436 0.102 Uiso 1 1 calc R . .
H22B H 0.0428 0.7110 0.7150 0.102 Uiso 1 1 calc R . .
H22C H 0.1298 0.7578 0.7118 0.102 Uiso 1 1 calc R . .
C23 C 0.31146(14) 0.6671(3) 0.77070(11) 0.0458(6) Uani 1 1 d . . .
C24 C 0.32351(16) 0.5237(3) 0.77082(12) 0.0526(6) Uani 1 1 d . . .
H24 H 0.2925 0.4638 0.7910 0.063 Uiso 1 1 calc R . .
C25 C 0.38350(18) 0.4742(3) 0.73964(13) 0.0633(8) Uani 1 1 d . . .
H25 H 0.3932 0.3793 0.7391 0.076 Uiso 1 1 calc R . .
C26 C 0.42992(18) 0.5647(4) 0.70882(14) 0.0683(8) Uani 1 1 d . . .
H26 H 0.4701 0.5288 0.6887 0.082 Uiso 1 1 calc R . .
C27 C 0.41690(17) 0.7059(3) 0.70791(13) 0.0631(8) Uani 1 1 d . . .
H27 H 0.4474 0.7645 0.6866 0.076 Uiso 1 1 calc R . .
C28 C 0.35703(15) 0.7606(3) 0.73955(11) 0.0509(6) Uani 1 1 d . . .
C29 C 0.32712(16) 0.8966(3) 0.74905(12) 0.0560(7) Uani 1 1 d . . .
H29 H 0.3451 0.9787 0.7331 0.067 Uiso 1 1 calc R . .
C30 C 0.26795(15) 0.8858(3) 0.78532(12) 0.0493(6) Uani 1 1 d . . .
C31 C 0.22157(16) 0.9963(3) 0.81118(13) 0.0542(6) Uani 1 1 d . . .
C32 C 0.1966(2) 1.1132(3) 0.77311(16) 0.0715(8) Uani 1 1 d . . .
H32 H 0.2074 1.1193 0.7308 0.086 Uiso 1 1 calc R . .
C33 C 0.1559(2) 1.2200(3) 0.7980(2) 0.0874(10) Uani 1 1 d . . .
H33 H 0.1401 1.2972 0.7723 0.105 Uiso 1 1 calc R . .
C34 C 0.1386(2) 1.2128(4) 0.8598(2) 0.0929(12) Uani 1 1 d . . .
H34 H 0.1109 1.2843 0.8759 0.111 Uiso 1 1 calc R . .
C35 C 0.1628(2) 1.0983(4) 0.89846(18) 0.0827(10) Uani 1 1 d . . .
H35 H 0.1513 1.0933 0.9406 0.099 Uiso 1 1 calc R . .
C36 C 0.20403(18) 0.9910(3) 0.87474(15) 0.0642(8) Uani 1 1 d . . .
H36 H 0.2202 0.9150 0.9012 0.077 Uiso 1 1 calc R . .
C37 C 0.4919(2) 0.0613(4) 0.97694(18) 0.0938(11) Uani 1 1 d . . .
H37A H 0.4982 0.1457 1.0027 0.113 Uiso 1 1 calc R . .
H37B H 0.5320 0.0622 0.9490 0.113 Uiso 1 1 calc R . .
C38 C 0.4122(3) 0.0644(5) 0.9346(2) 0.1054(13) Uani 1 1 d . . .
H38A H 0.3719 0.0559 0.9621 0.126 Uiso 1 1 calc R . .
H38B H 0.4075 -0.0155 0.9058 0.126 Uiso 1 1 calc R . .
C39 C 0.3959(2) 0.1946(4) 0.8933(2) 0.0971(12) Uani 1 1 d . . .
H39A H 0.4113 0.2747 0.9199 0.146 Uiso 1 1 calc R . .
H39B H 0.3403 0.1999 0.8759 0.146 Uiso 1 1 calc R . .
H39C H 0.4257 0.1915 0.8581 0.146 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 0.0476(4) 0.0346(3) 0.0433(3) 0.0043(2) 0.0180(3) -0.0007(3)
O1 0.0667(12) 0.0537(10) 0.0436(9) 0.0138(8) 0.0177(8) 0.0102(9)
O2 0.0472(10) 0.0432(9) 0.0672(11) 0.0036(8) 0.0238(8) -0.0106(8)
N1 0.0403(10) 0.0342(10) 0.0424(10) 0.0029(8) 0.0134(8) 0.0020(8)
N2 0.0506(12) 0.0449(12) 0.0446(11) 0.0077(9) 0.0173(9) 0.0042(9)
C1 0.0528(15) 0.0387(13) 0.0389(12) -0.0004(9) 0.0144(11) -0.0026(11)
C2 0.0582(16) 0.0538(16) 0.0608(16) -0.0065(13) 0.0070(13) -0.0076(13)
C3 0.093(2) 0.0536(18) 0.0706(19) -0.0126(14) 0.0068(17) -0.0228(17)
C4 0.108(3) 0.0390(16) 0.0631(17) -0.0034(13) 0.0183(18) 0.0002(16)
C5 0.088(2) 0.0462(16) 0.0697(18) 0.0031(13) 0.0178(17) 0.0183(16)
C6 0.0600(17) 0.0438(14) 0.0549(14) -0.0021(11) 0.0118(13) 0.0024(12)
C7 0.179(5) 0.044(2) 0.127(3) -0.019(2) 0.026(3) 0.003(2)
C8 0.0657(18) 0.0526(16) 0.0589(16) 0.0100(12) 0.0151(14) 0.0131(13)
C9 0.090(2) 0.071(2) 0.0672(19) 0.0217(16) 0.0194(19) 0.0338(19)
C10 0.089(3) 0.115(3) 0.0594(19) 0.0064(19) -0.0007(19) 0.053(2)
C11 0.0535(19) 0.108(3) 0.076(2) -0.0128(19) -0.0079(16) 0.0129(18)
C12 0.0520(16) 0.0694(19) 0.0627(17) -0.0004(14) 0.0052(14) 0.0032(14)
C13 0.0470(14) 0.0482(14) 0.0432(13) 0.0019(10) 0.0142(11) 0.0084(11)
C14 0.0383(12) 0.0397(13) 0.0411(12) 0.0006(9) 0.0120(10) 0.0034(10)
C15 0.0406(13) 0.0445(14) 0.0487(13) 0.0036(10) 0.0148(11) -0.0009(10)
C16 0.0391(13) 0.0360(12) 0.0413(12) -0.0006(9) 0.0102(10) 0.0026(10)
C17 0.0404(13) 0.0338(11) 0.0400(12) -0.0005(9) 0.0113(10) 0.0015(10)
C18 0.0389(13) 0.0478(14) 0.0530(14) -0.0026(11) 0.0161(11) -0.0025(11)
C19 0.0430(14) 0.0581(16) 0.0490(14) -0.0013(11) 0.0063(11) 0.0062(12)
C20 0.0493(15) 0.0503(14) 0.0430(13) -0.0007(11) 0.0087(11) 0.0055(11)
C21 0.0447(14) 0.0402(13) 0.0415(12) 0.0015(9) 0.0131(10) 0.0050(10)
C22 0.0661(18) 0.086(2) 0.0493(15) 0.0099(14) 0.0040(14) 0.0045(16)
C23 0.0446(14) 0.0570(15) 0.0372(12) 0.0039(10) 0.0105(10) 0.0050(11)
C24 0.0587(16) 0.0555(16) 0.0459(13) 0.0033(11) 0.0154(12) 0.0054(13)
C25 0.0694(19) 0.0649(19) 0.0572(16) -0.0076(13) 0.0148(15) 0.0120(15)
C26 0.0618(19) 0.089(2) 0.0589(17) -0.0103(16) 0.0245(15) 0.0090(17)
C27 0.0573(17) 0.085(2) 0.0526(15) 0.0002(14) 0.0244(14) -0.0070(15)
C28 0.0531(15) 0.0619(17) 0.0393(13) 0.0020(11) 0.0124(11) -0.0038(13)
C29 0.0649(17) 0.0559(16) 0.0499(14) 0.0090(12) 0.0172(13) -0.0089(13)
C30 0.0566(16) 0.0477(14) 0.0442(13) 0.0060(11) 0.0098(12) -0.0012(12)
C31 0.0600(17) 0.0453(14) 0.0581(15) 0.0007(12) 0.0123(13) -0.0003(13)
C32 0.085(2) 0.0532(17) 0.0738(19) 0.0067(14) 0.0066(17) 0.0050(16)
C33 0.090(3) 0.0498(19) 0.119(3) 0.0076(19) 0.006(2) 0.0133(17)
C34 0.090(3) 0.057(2) 0.133(3) -0.029(2) 0.022(2) 0.0099(18)
C35 0.089(2) 0.071(2) 0.095(2) -0.0251(19) 0.036(2) -0.0016(19)
C36 0.075(2) 0.0530(16) 0.0683(18) -0.0065(13) 0.0219(16) 0.0009(14)
C37 0.086(3) 0.108(3) 0.092(3) -0.020(2) 0.026(2) 0.001(2)
C38 0.092(3) 0.120(3) 0.107(3) -0.026(3) 0.023(2) -0.015(2)
C39 0.100(3) 0.094(3) 0.102(3) 0.002(2) 0.032(2) -0.009(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
S1 O1 1.4281(19) . ?
S1 O2 1.430(2) . ?
S1 N1 1.699(2) . ?
S1 C1 1.767(3) . ?
N1 C17 1.435(3) . ?
N1 C14 1.440(3) . ?
N2 C23 1.397(3) . ?
N2 C30 1.405(3) . ?
N2 C21 1.441(3) . ?
C1 C6 1.388(4) . ?
C1 C2 1.401(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(5) . ?
C4 C7 1.532(4) . ?
C5 C6 1.386(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.385(4) . ?
C8 C13 1.400(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.383(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.482(3) . ?
C14 C15 1.363(3) . ?
C15 C16 1.445(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.402(3) . ?
C16 C21 1.407(3) . ?
C17 C18 1.388(3) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.411(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.402(4) . ?
C20 C22 1.518(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.398(4) . ?
C23 C28 1.417(3) . ?
C24 C25 1.387(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.405(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.409(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.433(4) . ?
C29 C30 1.364(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.482(4) . ?
C31 C32 1.402(4) . ?
C31 C36 1.403(4) . ?
C32 C33 1.391(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.496(6) . ?
C37 C37 1.518(8) 3_657 ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.519(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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
O1 S1 O2 120.21(11) . . ?
O1 S1 N1 107.46(11) . . ?
O2 S1 N1 105.35(10) . . ?
O1 S1 C1 109.14(12) . . ?
O2 S1 C1 109.14(12) . . ?
N1 S1 C1 104.34(9) . . ?
C17 N1 C14 107.07(16) . . ?
C17 N1 S1 118.10(15) . . ?
C14 N1 S1 122.31(15) . . ?
C23 N2 C30 108.46(19) . . ?
C23 N2 C21 124.00(19) . . ?
C30 N2 C21 127.34(19) . . ?
C6 C1 C2 120.9(2) . . ?
C6 C1 S1 120.6(2) . . ?
C2 C1 S1 118.5(2) . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 C7 121.4(3) . . ?
C5 C4 C7 120.1(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C13 C8 H8 119.8 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 118.8(3) . . ?
C12 C13 C14 120.2(2) . . ?
C8 C13 C14 120.8(2) . . ?
C15 C14 N1 108.6(2) . . ?
C15 C14 C13 128.0(2) . . ?
N1 C14 C13 122.76(19) . . ?
C14 C15 C16 109.0(2) . . ?
C14 C15 H15 125.5 . . ?
C16 C15 H15 125.5 . . ?
C17 C16 C21 119.8(2) . . ?
C17 C16 C15 107.6(2) . . ?
C21 C16 C15 132.6(2) . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 N1 131.0(2) . . ?
C16 C17 N1 107.76(19) . . ?
C17 C18 C19 117.8(2) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 H18 121.1 . . ?
C18 C19 C20 123.2(2) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
C21 C20 C19 117.6(2) . . ?
C21 C20 C22 122.3(2) . . ?
C19 C20 C22 120.1(2) . . ?
C20 C21 C16 120.3(2) . . ?
C20 C21 N2 121.4(2) . . ?
C16 C21 N2 118.3(2) . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 C24 129.7(2) . . ?
N2 C23 C28 107.7(2) . . ?
C24 C23 C28 122.5(2) . . ?
C25 C24 C23 117.4(2) . . ?
C25 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
C24 C25 C26 121.2(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 119.5(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C23 118.3(2) . . ?
C27 C28 C29 135.3(2) . . ?
C23 C28 C29 106.4(2) . . ?
C30 C29 C28 108.7(2) . . ?
C30 C29 H29 125.6 . . ?
C28 C29 H29 125.6 . . ?
C29 C30 N2 108.6(2) . . ?
C29 C30 C31 129.6(2) . . ?
N2 C30 C31 121.7(2) . . ?
C32 C31 C36 117.9(3) . . ?
C32 C31 C30 120.3(2) . . ?
C36 C31 C30 121.8(2) . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.8(3) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.5(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C38 C37 C37 116.0(4) . 3_657 ?
C38 C37 H37A 108.3 . . ?
C37 C37 H37A 108.3 3_657 . ?
C38 C37 H37B 108.3 . . ?
C37 C37 H37B 108.3 3_657 . ?
H37A C37 H37B 107.4 . . ?
C37 C38 C39 114.3(4) . . ?
C37 C38 H38A 108.7 . . ?
C39 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
C39 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.081


data_a11227a
_database_code_depnum_ccdc_archive 'CCDC 897452'
#TrackingRef 'web_deposit_cif_file_1_RenhuaFan_1345606190.7aa.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H21 N O'
_chemical_formula_weight         399.47

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

_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                   9.856(7)
_cell_length_b                   10.337(7)
_cell_length_c                   12.127(8)
_cell_angle_alpha                110.153(9)
_cell_angle_beta                 113.335(9)
_cell_angle_gamma                91.558(9)
_cell_volume                     1045.7(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    718
_cell_measurement_theta_min      2.285
_cell_measurement_theta_max      25.533

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9812
_exptl_absorpt_correction_T_max  0.9887
_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            4553
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3790
_reflns_number_gt                2276
_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^)+(0.0669P)^2^+0.0000P] 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         3790
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1485
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_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
O1 O 0.61034(17) 0.64693(17) 0.20194(16) 0.0581(5) Uani 1 1 d . . .
N1 N 0.9453(2) 0.34665(19) 0.13359(18) 0.0469(5) Uani 1 1 d . . .
C1 C 0.6336(3) 0.9350(3) 0.2745(3) 0.0717(8) Uani 1 1 d . . .
H1 H 0.5398 0.8781 0.2387 0.086 Uiso 1 1 calc R . .
C2 C 0.6473(5) 1.0782(4) 0.3199(3) 0.0944(11) Uani 1 1 d . . .
H2 H 0.5624 1.1178 0.3146 0.113 Uiso 1 1 calc R . .
C3 C 0.7854(6) 1.1639(4) 0.3733(3) 0.1011(12) Uani 1 1 d . . .
H3 H 0.7938 1.2609 0.4042 0.121 Uiso 1 1 calc R . .
C4 C 0.9106(5) 1.1055(3) 0.3809(3) 0.0940(10) Uani 1 1 d . . .
H4 H 1.0040 1.1628 0.4162 0.113 Uiso 1 1 calc R . .
C5 C 0.8977(3) 0.9622(3) 0.3361(3) 0.0741(8) Uani 1 1 d . . .
H5 H 0.9830 0.9233 0.3422 0.089 Uiso 1 1 calc R . .
C6 C 0.7595(3) 0.8749(3) 0.2820(2) 0.0566(6) Uani 1 1 d . . .
C7 C 0.7480(3) 0.7237(2) 0.2350(2) 0.0511(6) Uani 1 1 d . . .
C8 C 0.8439(3) 0.6374(2) 0.2147(2) 0.0501(6) Uani 1 1 d . . .
H8 H 0.9425 0.6643 0.2297 0.060 Uiso 1 1 calc R . .
C9 C 0.7650(2) 0.4972(2) 0.1659(2) 0.0445(5) Uani 1 1 d . . .
C10 C 0.6232(2) 0.5090(2) 0.1599(2) 0.0492(6) Uani 1 1 d . . .
C11 C 0.5125(3) 0.3968(3) 0.1173(3) 0.0610(7) Uani 1 1 d . . .
H11 H 0.4177 0.4084 0.1135 0.073 Uiso 1 1 calc R . .
C12 C 0.5488(3) 0.2669(3) 0.0807(2) 0.0615(7) Uani 1 1 d . . .
H12 H 0.4759 0.1886 0.0514 0.074 Uiso 1 1 calc R . .
C13 C 0.6908(3) 0.2461(2) 0.0854(2) 0.0522(6) Uani 1 1 d . . .
C14 C 0.7990(2) 0.3631(2) 0.1270(2) 0.0441(5) Uani 1 1 d . . .
C15 C 0.7230(3) 0.0997(2) 0.0471(3) 0.0679(7) Uani 1 1 d . . .
H15A H 0.6857 0.0568 -0.0459 0.102 Uiso 1 1 calc R . .
H15B H 0.6742 0.0453 0.0758 0.102 Uiso 1 1 calc R . .
H15C H 0.8296 0.1036 0.0870 0.102 Uiso 1 1 calc R . .
C16 C 1.0685(2) 0.3625(2) 0.2474(2) 0.0525(6) Uani 1 1 d . . .
C17 C 1.0877(3) 0.4247(3) 0.3752(3) 0.0665(7) Uani 1 1 d . . .
H17 H 1.0126 0.4644 0.3951 0.080 Uiso 1 1 calc R . .
C18 C 1.2226(4) 0.4251(3) 0.4710(3) 0.0874(10) Uani 1 1 d . . .
H18 H 1.2387 0.4640 0.5577 0.105 Uiso 1 1 calc R . .
C19 C 1.3356(4) 0.3681(4) 0.4401(4) 0.1031(12) Uani 1 1 d . . .
H19 H 1.4265 0.3708 0.5067 0.124 Uiso 1 1 calc R . .
C20 C 1.3154(3) 0.3085(4) 0.3141(4) 0.0935(10) Uani 1 1 d . . .
H20 H 1.3924 0.2717 0.2953 0.112 Uiso 1 1 calc R . .
C21 C 1.1795(3) 0.3027(3) 0.2138(3) 0.0630(7) Uani 1 1 d . . .
C22 C 1.1179(3) 0.2478(3) 0.0748(3) 0.0680(8) Uani 1 1 d . . .
H22 H 1.1662 0.2016 0.0248 0.082 Uiso 1 1 calc R . .
C23 C 0.9768(3) 0.2747(2) 0.0286(2) 0.0520(6) Uani 1 1 d . . .
C24 C 0.8675(3) 0.2434(3) -0.1065(3) 0.0571(7) Uani 1 1 d . . .
C25 C 0.8325(3) 0.1093(3) -0.2012(3) 0.0745(8) Uani 1 1 d . . .
H25 H 0.8763 0.0379 -0.1792 0.089 Uiso 1 1 calc R . .
C26 C 0.7318(4) 0.0817(4) -0.3290(3) 0.0924(10) Uani 1 1 d . . .
H26 H 0.7079 -0.0084 -0.3925 0.111 Uiso 1 1 calc R . .
C27 C 0.6674(4) 0.1877(5) -0.3618(3) 0.0938(11) Uani 1 1 d . . .
H27 H 0.5999 0.1690 -0.4474 0.113 Uiso 1 1 calc R . .
C28 C 0.7023(3) 0.3198(4) -0.2693(3) 0.0834(9) Uani 1 1 d . . .
H28 H 0.6589 0.3911 -0.2920 0.100 Uiso 1 1 calc R . .
C29 C 0.8016(3) 0.3482(3) -0.1422(3) 0.0638(7) Uani 1 1 d . . .
H29 H 0.8246 0.4387 -0.0796 0.077 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
O1 0.0507(10) 0.0603(11) 0.0716(12) 0.0264(9) 0.0332(9) 0.0173(8)
N1 0.0439(11) 0.0430(11) 0.0516(12) 0.0158(9) 0.0207(10) 0.0105(8)
C1 0.093(2) 0.0684(19) 0.079(2) 0.0371(16) 0.0534(18) 0.0378(16)
C2 0.147(3) 0.078(2) 0.096(3) 0.044(2) 0.077(3) 0.061(2)
C3 0.176(4) 0.052(2) 0.086(3) 0.0286(18) 0.065(3) 0.036(3)
C4 0.126(3) 0.055(2) 0.097(3) 0.0300(18) 0.044(2) 0.0096(19)
C5 0.083(2) 0.0566(18) 0.084(2) 0.0273(15) 0.0362(17) 0.0126(15)
C6 0.0733(17) 0.0523(16) 0.0565(16) 0.0260(13) 0.0350(14) 0.0214(13)
C7 0.0524(14) 0.0522(15) 0.0557(15) 0.0244(12) 0.0269(12) 0.0134(12)
C8 0.0472(13) 0.0492(14) 0.0586(15) 0.0211(12) 0.0271(12) 0.0107(11)
C9 0.0418(12) 0.0475(14) 0.0473(14) 0.0204(11) 0.0204(11) 0.0079(10)
C10 0.0474(13) 0.0494(15) 0.0512(15) 0.0190(12) 0.0221(12) 0.0104(11)
C11 0.0437(13) 0.0659(18) 0.0748(18) 0.0252(14) 0.0288(13) 0.0074(12)
C12 0.0509(15) 0.0598(17) 0.0708(18) 0.0231(14) 0.0262(14) -0.0048(12)
C13 0.0559(14) 0.0495(15) 0.0517(15) 0.0200(12) 0.0236(12) 0.0054(11)
C14 0.0426(12) 0.0480(14) 0.0434(13) 0.0189(11) 0.0192(11) 0.0083(10)
C15 0.0831(19) 0.0482(16) 0.0758(19) 0.0222(14) 0.0396(16) 0.0044(13)
C16 0.0443(13) 0.0433(14) 0.0610(16) 0.0208(12) 0.0136(13) 0.0055(11)
C17 0.0631(17) 0.0622(17) 0.0595(18) 0.0233(14) 0.0130(15) 0.0054(13)
C18 0.084(2) 0.082(2) 0.067(2) 0.0305(17) 0.0046(18) 0.0066(18)
C19 0.071(2) 0.097(3) 0.105(3) 0.049(2) -0.006(2) 0.0217(19)
C20 0.0624(19) 0.088(2) 0.114(3) 0.045(2) 0.018(2) 0.0280(17)
C21 0.0481(14) 0.0517(16) 0.083(2) 0.0298(14) 0.0192(15) 0.0164(12)
C22 0.0602(16) 0.0557(17) 0.090(2) 0.0233(15) 0.0375(16) 0.0220(13)
C23 0.0496(14) 0.0479(14) 0.0626(16) 0.0196(12) 0.0295(13) 0.0128(11)
C24 0.0516(14) 0.0613(17) 0.0629(17) 0.0188(14) 0.0336(14) 0.0108(12)
C25 0.079(2) 0.0669(19) 0.070(2) 0.0103(15) 0.0387(17) 0.0111(15)
C26 0.091(2) 0.092(3) 0.066(2) -0.0075(18) 0.040(2) -0.0041(19)
C27 0.083(2) 0.133(3) 0.061(2) 0.031(2) 0.0321(18) 0.017(2)
C28 0.080(2) 0.107(3) 0.066(2) 0.039(2) 0.0307(18) 0.0227(19)
C29 0.0644(16) 0.0650(18) 0.0646(18) 0.0243(14) 0.0308(15) 0.0142(14)

_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
O1 C10 1.367(3) . ?
O1 C7 1.387(3) . ?
N1 C16 1.383(3) . ?
N1 C23 1.394(3) . ?
N1 C14 1.431(3) . ?
C1 C2 1.372(4) . ?
C1 C6 1.388(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.451(3) . ?
C7 C8 1.352(3) . ?
C8 C9 1.428(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(3) . ?
C9 C14 1.399(3) . ?
C10 C11 1.369(3) . ?
C11 C12 1.368(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.404(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(3) . ?
C13 C15 1.504(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.387(4) . ?
C16 C21 1.401(3) . ?
C17 C18 1.375(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.429(4) . ?
C22 C23 1.355(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.472(3) . ?
C24 C29 1.386(3) . ?
C24 C25 1.387(3) . ?
C25 C26 1.389(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.362(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?

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
C10 O1 C7 106.04(17) . . ?
C16 N1 C23 108.50(19) . . ?
C16 N1 C14 123.15(19) . . ?
C23 N1 C14 125.78(19) . . ?
C2 C1 C6 120.1(3) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C2 C3 120.7(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C7 120.2(2) . . ?
C1 C6 C7 121.1(3) . . ?
C8 C7 O1 110.6(2) . . ?
C8 C7 C6 133.8(2) . . ?
O1 C7 C6 115.5(2) . . ?
C7 C8 C9 107.0(2) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
C10 C9 C14 118.5(2) . . ?
C10 C9 C8 105.9(2) . . ?
C14 C9 C8 135.6(2) . . ?
O1 C10 C11 125.5(2) . . ?
O1 C10 C9 110.5(2) . . ?
C11 C10 C9 124.0(2) . . ?
C12 C11 C10 116.4(2) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 121.8 . . ?
C11 C12 C13 123.1(2) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C14 C13 C12 118.4(2) . . ?
C14 C13 C15 121.8(2) . . ?
C12 C13 C15 119.7(2) . . ?
C13 C14 C9 119.5(2) . . ?
C13 C14 N1 120.3(2) . . ?
C9 C14 N1 120.19(19) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 129.1(2) . . ?
N1 C16 C21 107.9(2) . . ?
C17 C16 C21 123.0(2) . . ?
C18 C17 C16 117.1(3) . . ?
C18 C17 H17 121.4 . . ?
C16 C17 H17 121.4 . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C16 117.9(3) . . ?
C20 C21 C22 135.5(3) . . ?
C16 C21 C22 106.7(2) . . ?
C23 C22 C21 108.2(2) . . ?
C23 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
C22 C23 N1 108.8(2) . . ?
C22 C23 C24 129.7(2) . . ?
N1 C23 C24 121.4(2) . . ?
C29 C24 C25 118.8(3) . . ?
C29 C24 C23 120.7(2) . . ?
C25 C24 C23 120.4(2) . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.171
_refine_diff_density_rms         0.041


data_a20529a
_database_code_depnum_ccdc_archive 'CCDC 897453'
#TrackingRef 'web_deposit_cif_file_2_RenhuaFan_1345606190.10a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H27 N3 O2 S'
_chemical_formula_weight         553.66

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

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

_cell_length_a                   9.853(5)
_cell_length_b                   11.525(6)
_cell_length_c                   14.101(7)
_cell_angle_alpha                66.162(6)
_cell_angle_beta                 86.923(7)
_cell_angle_gamma                77.351(6)
_cell_volume                     1428.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    781
_cell_measurement_theta_min      2.569
_cell_measurement_theta_max      26.145

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9633
_exptl_absorpt_correction_T_max  0.9705
_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            5914
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4920
_reflns_number_gt                3704
_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^)+(0.1139P)^2^+0.0000P] 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         4920
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1671
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.83821(6) 0.26135(6) 0.13614(5) 0.0351(2) Uani 1 1 d . . .
O1 O 0.91507(18) 0.13368(17) 0.15657(14) 0.0480(5) Uani 1 1 d . . .
O2 O 0.85899(19) 0.36571(18) 0.04232(13) 0.0476(5) Uani 1 1 d . . .
N1 N 0.87450(19) 0.30117(18) 0.23434(14) 0.0318(5) Uani 1 1 d . . .
N2 N 0.6618(2) 0.60367(18) 0.37402(15) 0.0345(5) Uani 1 1 d . . .
N3 N 0.4948(2) 0.6891(2) 0.45742(16) 0.0414(5) Uani 1 1 d . . .
C1 C 0.4488(3) 0.7113(3) 0.1907(2) 0.0616(9) Uani 1 1 d . . .
H1 H 0.5254 0.6488 0.1887 0.074 Uiso 1 1 calc R . .
C2 C 0.3527(4) 0.7706(4) 0.1090(3) 0.0827(12) Uani 1 1 d . . .
H2 H 0.3661 0.7489 0.0519 0.099 Uiso 1 1 calc R . .
C3 C 0.2371(4) 0.8612(4) 0.1105(3) 0.0847(12) Uani 1 1 d . . .
H3 H 0.1725 0.9010 0.0549 0.102 Uiso 1 1 calc R . .
C4 C 0.2182(4) 0.8925(4) 0.1951(3) 0.0771(11) Uani 1 1 d . . .
H4 H 0.1399 0.9534 0.1970 0.092 Uiso 1 1 calc R . .
C5 C 0.3150(3) 0.8339(3) 0.2780(2) 0.0562(8) Uani 1 1 d . . .
H5 H 0.3005 0.8553 0.3353 0.067 Uiso 1 1 calc R . .
C6 C 0.4335(3) 0.7434(2) 0.2760(2) 0.0406(6) Uani 1 1 d . . .
C7 C 0.5290(3) 0.6810(2) 0.36839(19) 0.0360(6) Uani 1 1 d . . .
C8 C 0.6074(3) 0.6138(2) 0.52584(19) 0.0386(6) Uani 1 1 d . . .
C9 C 0.6280(3) 0.5898(3) 0.6298(2) 0.0492(7) Uani 1 1 d . . .
H9 H 0.5604 0.6259 0.6646 0.059 Uiso 1 1 calc R . .
C10 C 0.7513(3) 0.5111(3) 0.6789(2) 0.0566(8) Uani 1 1 d . . .
H10 H 0.7672 0.4947 0.7480 0.068 Uiso 1 1 calc R . .
C11 C 0.8537(3) 0.4548(3) 0.6287(2) 0.0512(7) Uani 1 1 d . . .
H11 H 0.9353 0.4008 0.6652 0.061 Uiso 1 1 calc R . .
C12 C 0.8354(3) 0.4784(2) 0.5254(2) 0.0433(6) Uani 1 1 d . . .
H12 H 0.9030 0.4419 0.4909 0.052 Uiso 1 1 calc R . .
C13 C 0.7116(3) 0.5589(2) 0.47607(18) 0.0350(6) Uani 1 1 d . . .
C14 C 0.7437(2) 0.5827(2) 0.29294(18) 0.0333(5) Uani 1 1 d . . .
C15 C 0.7931(3) 0.6834(2) 0.2159(2) 0.0413(6) Uani 1 1 d . . .
C16 C 0.8706(3) 0.6568(2) 0.1375(2) 0.0450(7) Uani 1 1 d . . .
H16 H 0.9029 0.7240 0.0852 0.054 Uiso 1 1 calc R . .
C17 C 0.9008(3) 0.5359(2) 0.1347(2) 0.0417(6) Uani 1 1 d . . .
H17 H 0.9519 0.5210 0.0817 0.050 Uiso 1 1 calc R . .
C18 C 0.8522(2) 0.4366(2) 0.21396(18) 0.0315(5) Uani 1 1 d . . .
C19 C 0.7772(2) 0.4573(2) 0.29419(17) 0.0302(5) Uani 1 1 d . . .
C20 C 0.7653(4) 0.8183(3) 0.2142(3) 0.0595(8) Uani 1 1 d . . .
H20A H 0.6764 0.8663 0.1804 0.089 Uiso 1 1 calc R . .
H20B H 0.8367 0.8618 0.1772 0.089 Uiso 1 1 calc R . .
H20C H 0.7653 0.8125 0.2841 0.089 Uiso 1 1 calc R . .
C21 C 0.7536(2) 0.3343(2) 0.36773(18) 0.0317(5) Uani 1 1 d . . .
H21 H 0.7059 0.3207 0.4287 0.038 Uiso 1 1 calc R . .
C22 C 0.8128(2) 0.2413(2) 0.33288(17) 0.0306(5) Uani 1 1 d . . .
C23 C 0.8246(2) 0.1002(2) 0.38669(18) 0.0344(6) Uani 1 1 d . . .
C24 C 0.7167(3) 0.0541(3) 0.4493(2) 0.0507(7) Uani 1 1 d . . .
H24 H 0.6375 0.1123 0.4541 0.061 Uiso 1 1 calc R . .
C25 C 0.7279(4) -0.0784(3) 0.5040(3) 0.0678(9) Uani 1 1 d . . .
H25 H 0.6564 -0.1087 0.5460 0.081 Uiso 1 1 calc R . .
C26 C 0.8452(4) -0.1661(3) 0.4966(3) 0.0636(9) Uani 1 1 d . . .
H26 H 0.8513 -0.2550 0.5321 0.076 Uiso 1 1 calc R . .
C27 C 0.9523(3) -0.1210(3) 0.4365(2) 0.0520(7) Uani 1 1 d . . .
H27 H 1.0314 -0.1797 0.4323 0.062 Uiso 1 1 calc R . .
C28 C 0.9431(3) 0.0114(2) 0.38214(19) 0.0409(6) Uani 1 1 d . . .
H28 H 1.0166 0.0410 0.3424 0.049 Uiso 1 1 calc R . .
C29 C 0.6598(2) 0.2598(2) 0.14782(18) 0.0336(6) Uani 1 1 d . . .
C30 C 0.5619(3) 0.3755(3) 0.11831(19) 0.0413(6) Uani 1 1 d . . .
H30 H 0.5897 0.4544 0.0930 0.050 Uiso 1 1 calc R . .
C31 C 0.4221(3) 0.3722(3) 0.1270(2) 0.0503(7) Uani 1 1 d . . .
H31 H 0.3560 0.4499 0.1063 0.060 Uiso 1 1 calc R . .
C32 C 0.3784(3) 0.2561(3) 0.1658(2) 0.0554(8) Uani 1 1 d . . .
C33 C 0.4785(3) 0.1418(3) 0.1969(3) 0.0672(9) Uani 1 1 d . . .
H33 H 0.4510 0.0628 0.2243 0.081 Uiso 1 1 calc R . .
C34 C 0.6193(3) 0.1427(3) 0.1879(2) 0.0540(8) Uani 1 1 d . . .
H34 H 0.6855 0.0651 0.2088 0.065 Uiso 1 1 calc R . .
C35 C 0.2245(3) 0.2558(4) 0.1747(3) 0.0897(12) Uani 1 1 d . . .
H35D H 0.2125 0.1678 0.2029 0.135 Uiso 1 1 calc R . .
H35A H 0.1790 0.3020 0.1073 0.135 Uiso 1 1 calc R . .
H35B H 0.1846 0.2973 0.2197 0.135 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 0.0321(4) 0.0435(4) 0.0319(4) -0.0211(3) 0.0105(2) -0.0031(3)
O1 0.0397(10) 0.0541(11) 0.0541(12) -0.0351(10) 0.0054(8) 0.0075(9)
O2 0.0533(12) 0.0636(12) 0.0291(10) -0.0204(9) 0.0183(8) -0.0193(9)
N1 0.0313(11) 0.0358(10) 0.0277(11) -0.0150(9) 0.0127(8) -0.0045(8)
N2 0.0366(11) 0.0381(11) 0.0304(11) -0.0180(9) 0.0123(9) -0.0054(9)
N3 0.0385(12) 0.0504(13) 0.0377(13) -0.0239(10) 0.0134(10) -0.0051(10)
C1 0.0539(19) 0.080(2) 0.0488(18) -0.0345(17) -0.0010(15) 0.0065(16)
C2 0.078(3) 0.113(3) 0.051(2) -0.038(2) -0.0083(18) 0.005(2)
C3 0.074(3) 0.098(3) 0.061(2) -0.021(2) -0.0180(19) 0.006(2)
C4 0.053(2) 0.080(2) 0.081(3) -0.031(2) -0.0113(18) 0.0178(18)
C5 0.0455(17) 0.0619(18) 0.0573(19) -0.0275(15) 0.0050(14) 0.0021(14)
C6 0.0396(14) 0.0415(14) 0.0387(15) -0.0157(12) 0.0077(11) -0.0069(11)
C7 0.0359(13) 0.0360(13) 0.0379(15) -0.0195(11) 0.0118(11) -0.0045(11)
C8 0.0386(14) 0.0473(14) 0.0340(14) -0.0207(12) 0.0133(11) -0.0119(12)
C9 0.0526(17) 0.0674(18) 0.0351(15) -0.0275(14) 0.0184(13) -0.0185(15)
C10 0.065(2) 0.078(2) 0.0321(15) -0.0231(15) 0.0085(14) -0.0244(17)
C11 0.0483(17) 0.0587(17) 0.0404(16) -0.0132(14) -0.0017(13) -0.0120(14)
C12 0.0389(15) 0.0456(14) 0.0444(16) -0.0194(13) 0.0095(12) -0.0065(12)
C13 0.0391(13) 0.0369(13) 0.0305(13) -0.0150(11) 0.0115(10) -0.0108(11)
C14 0.0337(13) 0.0379(13) 0.0290(13) -0.0166(11) 0.0111(10) -0.0053(10)
C15 0.0457(15) 0.0396(14) 0.0380(15) -0.0166(12) 0.0134(12) -0.0088(12)
C16 0.0564(17) 0.0370(13) 0.0366(15) -0.0096(11) 0.0220(12) -0.0154(12)
C17 0.0451(15) 0.0478(15) 0.0329(14) -0.0179(12) 0.0203(11) -0.0127(12)
C18 0.0313(12) 0.0371(12) 0.0258(12) -0.0154(10) 0.0105(10) -0.0033(10)
C19 0.0254(12) 0.0358(12) 0.0277(13) -0.0136(10) 0.0087(9) -0.0036(10)
C20 0.076(2) 0.0411(15) 0.063(2) -0.0230(14) 0.0278(16) -0.0194(15)
C21 0.0288(12) 0.0384(13) 0.0260(12) -0.0139(10) 0.0115(9) -0.0042(10)
C22 0.0273(12) 0.0363(12) 0.0260(12) -0.0116(10) 0.0086(9) -0.0062(10)
C23 0.0367(13) 0.0374(13) 0.0289(13) -0.0140(11) 0.0053(10) -0.0071(11)
C24 0.0463(16) 0.0452(15) 0.0551(18) -0.0142(14) 0.0157(13) -0.0138(13)
C25 0.072(2) 0.0537(19) 0.067(2) -0.0093(16) 0.0197(17) -0.0276(17)
C26 0.083(2) 0.0365(15) 0.064(2) -0.0107(14) 0.0039(18) -0.0150(16)
C27 0.0604(19) 0.0402(15) 0.0497(18) -0.0175(13) -0.0022(14) 0.0006(13)
C28 0.0412(14) 0.0424(14) 0.0370(15) -0.0166(12) 0.0037(11) -0.0044(11)
C29 0.0309(13) 0.0410(13) 0.0291(13) -0.0167(11) 0.0038(10) -0.0035(10)
C30 0.0410(15) 0.0442(14) 0.0326(14) -0.0134(12) 0.0084(11) -0.0031(12)
C31 0.0378(15) 0.0605(18) 0.0405(16) -0.0169(14) 0.0050(12) 0.0061(13)
C32 0.0360(15) 0.079(2) 0.0533(18) -0.0294(16) 0.0054(13) -0.0114(15)
C33 0.0516(19) 0.0578(19) 0.092(3) -0.0244(18) 0.0058(17) -0.0233(16)
C34 0.0436(16) 0.0449(16) 0.073(2) -0.0250(15) -0.0007(14) -0.0050(13)
C35 0.0412(19) 0.122(3) 0.106(3) -0.044(3) 0.0086(19) -0.023(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
S1 O1 1.4192(18) . ?
S1 O2 1.4252(19) . ?
S1 N1 1.701(2) . ?
S1 C29 1.760(3) . ?
N1 C18 1.435(3) . ?
N1 C22 1.447(3) . ?
N2 C13 1.394(3) . ?
N2 C7 1.399(3) . ?
N2 C14 1.434(3) . ?
N3 C7 1.317(3) . ?
N3 C8 1.390(3) . ?
C1 C2 1.375(4) . ?
C1 C6 1.386(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.476(4) . ?
C8 C13 1.395(3) . ?
C8 C9 1.395(4) . ?
C9 C10 1.370(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.395(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9300 . ?
C14 C15 1.391(3) . ?
C14 C19 1.403(3) . ?
C15 C16 1.408(4) . ?
C15 C20 1.508(4) . ?
C16 C17 1.377(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(3) . ?
C19 C21 1.438(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.361(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.471(3) . ?
C23 C28 1.391(3) . ?
C23 C24 1.400(4) . ?
C24 C25 1.386(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.376(4) . ?
C29 C30 1.383(3) . ?
C30 C31 1.384(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.382(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(4) . ?
C32 C35 1.515(4) . ?
C33 C34 1.388(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35D 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 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
O1 S1 O2 119.18(12) . . ?
O1 S1 N1 108.17(10) . . ?
O2 S1 N1 106.15(11) . . ?
O1 S1 C29 109.02(12) . . ?
O2 S1 C29 109.74(11) . . ?
N1 S1 C29 103.40(10) . . ?
C18 N1 C22 105.86(17) . . ?
C18 N1 S1 117.77(14) . . ?
C22 N1 S1 117.27(16) . . ?
C13 N2 C7 106.11(19) . . ?
C13 N2 C14 123.8(2) . . ?
C7 N2 C14 129.7(2) . . ?
C7 N3 C8 105.8(2) . . ?
C2 C1 C6 121.0(3) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 117.9(2) . . ?
C1 C6 C7 124.3(2) . . ?
C5 C6 C7 117.6(2) . . ?
N3 C7 N2 112.1(2) . . ?
N3 C7 C6 122.6(2) . . ?
N2 C7 C6 125.2(2) . . ?
N3 C8 C13 110.3(2) . . ?
N3 C8 C9 130.2(2) . . ?
C13 C8 C9 119.5(2) . . ?
C10 C9 C8 117.7(3) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C9 C10 C11 122.2(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 116.6(2) . . ?
C13 C12 H12 121.7 . . ?
C11 C12 H12 121.7 . . ?
C12 C13 N2 131.2(2) . . ?
C12 C13 C8 123.1(2) . . ?
N2 C13 C8 105.7(2) . . ?
C15 C14 C19 120.2(2) . . ?
C15 C14 N2 121.0(2) . . ?
C19 C14 N2 118.8(2) . . ?
C14 C15 C16 118.1(2) . . ?
C14 C15 C20 122.1(2) . . ?
C16 C15 C20 119.9(2) . . ?
C17 C16 C15 122.9(2) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C18 117.6(2) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C19 C18 C17 121.7(2) . . ?
C19 C18 N1 108.4(2) . . ?
C17 C18 N1 129.8(2) . . ?
C18 C19 C14 119.4(2) . . ?
C18 C19 C21 108.1(2) . . ?
C14 C19 C21 132.5(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C19 108.4(2) . . ?
C22 C21 H21 125.8 . . ?
C19 C21 H21 125.8 . . ?
C21 C22 N1 109.2(2) . . ?
C21 C22 C23 127.5(2) . . ?
N1 C22 C23 123.2(2) . . ?
C28 C23 C24 119.0(2) . . ?
C28 C23 C22 122.0(2) . . ?
C24 C23 C22 118.9(2) . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C34 C29 C30 120.6(2) . . ?
C34 C29 S1 119.43(19) . . ?
C30 C29 S1 119.9(2) . . ?
C29 C30 C31 119.1(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 121.5(2) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 118.2(3) . . ?
C31 C32 C35 120.3(3) . . ?
C33 C32 C35 121.5(3) . . ?
C32 C33 C34 121.3(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C33 119.3(3) . . ?
C29 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C32 C35 H35D 109.5 . . ?
C32 C35 H35A 109.5 . . ?
H35D C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35D C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.088