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


data_global
_journal_name_full               'The Analyst'
_journal_coden_cambridge         0091
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Yongshu Xie'
_publ_contact_author_email       yshxie@ecust.edu.cn
_publ_author_name                'He Tian'

data_cd212209
_database_code_depnum_ccdc_archive 'CCDC 893344'
#TrackingRef 'cd212209.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H31 N3 S2'
_chemical_formula_weight         605.79

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'
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                   19.681(2)
_cell_length_b                   8.3397(9)
_cell_length_c                   21.489(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.841(2)
_cell_angle_gamma                90.00
_cell_volume                     3296.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3426
_cell_measurement_theta_min      4.429
_cell_measurement_theta_max      45.757

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.52828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19525
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6488
_reflns_number_gt                4162
_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^)+(0.0902P)^2^+0.1698P] 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         6488
_refine_ls_number_parameters     399
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1647
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.056
_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 0.18116(4) 0.41125(7) 0.65032(3) 0.0685(2) Uani 1 1 d . . .
S2 S 0.13796(4) 0.42636(7) 0.36263(3) 0.0637(2) Uani 1 1 d . . .
N1 N -0.01544(15) 0.4334(3) 0.80456(14) 0.0918(8) Uani 1 1 d . . .
N2 N 0.17158(19) 0.6534(3) 0.77617(16) 0.1148(10) Uani 1 1 d . . .
N3 N 0.41776(13) 0.6043(3) 0.12559(12) 0.0789(7) Uani 1 1 d . . .
C1 C 0.07290(15) 0.4364(3) 0.74152(13) 0.0650(6) Uani 1 1 d . . .
C2 C 0.06793(14) 0.3238(3) 0.69525(12) 0.0638(6) Uani 1 1 d . . .
H2 H 0.0309 0.2495 0.6895 0.077 Uiso 1 1 calc R . .
C3 C 0.10903(13) 0.2981(3) 0.65370(12) 0.0622(6) Uani 1 1 d . . .
C4 C 0.09765(14) 0.1708(3) 0.61101(13) 0.0643(6) Uani 1 1 d . . .
H4 H 0.0613 0.0954 0.6062 0.077 Uiso 1 1 calc R . .
C5 C 0.14450(13) 0.1620(3) 0.57510(12) 0.0585(6) Uani 1 1 d . . .
C6 C 0.19430(13) 0.2866(3) 0.59199(12) 0.0618(6) Uani 1 1 d . . .
C7 C 0.13964(13) 0.0302(3) 0.52856(13) 0.0591(6) Uani 1 1 d . . .
C8 C 0.11991(17) -0.1354(3) 0.54529(15) 0.0787(8) Uani 1 1 d . . .
H8A H 0.1502 -0.1659 0.5902 0.094 Uiso 1 1 calc R . .
H8B H 0.0693 -0.1399 0.5414 0.094 Uiso 1 1 calc R . .
C9 C 0.1335(2) -0.2424(3) 0.49505(16) 0.0921(9) Uani 1 1 d . . .
H9A H 0.0944 -0.3195 0.4780 0.111 Uiso 1 1 calc R . .
H9B H 0.1788 -0.3004 0.5152 0.111 Uiso 1 1 calc R . .
C10 C 0.13762(15) -0.1369(3) 0.43960(14) 0.0702(7) Uani 1 1 d . . .
H10A H 0.0933 -0.1442 0.4008 0.084 Uiso 1 1 calc R . .
H10B H 0.1786 -0.1663 0.4269 0.084 Uiso 1 1 calc R . .
C11 C 0.14724(12) 0.0308(3) 0.46923(12) 0.0563(6) Uani 1 1 d . . .
C12 C 0.15692(12) 0.1663(3) 0.42972(11) 0.0542(6) Uani 1 1 d . . .
C13 C 0.11359(12) 0.2996(3) 0.41493(12) 0.0566(6) Uani 1 1 d . . .
C14 C 0.20663(13) 0.2995(3) 0.36013(11) 0.0591(6) Uani 1 1 d . . .
C15 C 0.20890(13) 0.1675(3) 0.39832(12) 0.0585(6) Uani 1 1 d . . .
H15 H 0.2421 0.0848 0.4033 0.070 Uiso 1 1 calc R . .
C16 C 0.25126(14) 0.3320(3) 0.32095(12) 0.0660(6) Uani 1 1 d . . .
H16 H 0.2882 0.2590 0.3243 0.079 Uiso 1 1 calc R . .
C17 C 0.24474(15) 0.4557(3) 0.28059(13) 0.0684(7) Uani 1 1 d . . .
H17 H 0.2081 0.5289 0.2778 0.082 Uiso 1 1 calc R . .
C18 C 0.28897(15) 0.4899(3) 0.23984(13) 0.0673(7) Uani 1 1 d . . .
C19 C 0.34290(17) 0.3889(3) 0.23623(15) 0.0805(8) Uani 1 1 d . . .
H19 H 0.3515 0.2934 0.2602 0.097 Uiso 1 1 calc R . .
C20 C 0.38430(17) 0.4246(3) 0.19848(15) 0.0810(8) Uani 1 1 d . . .
H20 H 0.4199 0.3528 0.1970 0.097 Uiso 1 1 calc R . .
C21 C 0.37381(15) 0.5663(3) 0.16245(13) 0.0690(7) Uani 1 1 d . . .
C22 C 0.31856(16) 0.6659(3) 0.16449(14) 0.0751(7) Uani 1 1 d . . .
H22 H 0.3090 0.7601 0.1397 0.090 Uiso 1 1 calc R . .
C23 C 0.27738(16) 0.6284(3) 0.20241(14) 0.0742(7) Uani 1 1 d . . .
H23 H 0.2407 0.6982 0.2028 0.089 Uiso 1 1 calc R . .
C24 C 0.48622(16) 0.5300(4) 0.13856(16) 0.0808(8) Uani 1 1 d . . .
C25 C 0.5381(2) 0.5276(4) 0.2014(2) 0.1079(11) Uani 1 1 d U . .
H25 H 0.5283 0.5719 0.2371 0.129 Uiso 1 1 calc R . .
C26 C 0.6067(3) 0.4570(5) 0.2114(3) 0.1387(17) Uani 1 1 d U . .
H26 H 0.6429 0.4561 0.2534 0.166 Uiso 1 1 calc R . .
C27 C 0.6189(3) 0.3904(7) 0.1585(4) 0.156(2) Uani 1 1 d U . .
H27 H 0.6637 0.3433 0.1648 0.188 Uiso 1 1 calc R . .
C28 C 0.5679(3) 0.3913(7) 0.0978(3) 0.169(2) Uani 1 1 d U . .
H28 H 0.5772 0.3444 0.0624 0.203 Uiso 1 1 calc R . .
C29 C 0.5011(2) 0.4618(5) 0.0874(2) 0.1284(15) Uani 1 1 d U . .
H29 H 0.4659 0.4626 0.0448 0.154 Uiso 1 1 calc R . .
C30 C 0.40055(16) 0.7350(4) 0.08014(15) 0.0776(8) Uani 1 1 d . . .
C31 C 0.33947(17) 0.7333(4) 0.02433(16) 0.0909(9) Uani 1 1 d . . .
H31 H 0.3076 0.6470 0.0163 0.109 Uiso 1 1 calc R . .
C32 C 0.3247(2) 0.8591(6) -0.02038(19) 0.1129(13) Uani 1 1 d . . .
H32 H 0.2827 0.8574 -0.0582 0.135 Uiso 1 1 calc R . .
C33 C 0.3704(3) 0.9833(6) -0.0096(3) 0.1293(17) Uani 1 1 d . . .
H33 H 0.3604 1.0671 -0.0401 0.155 Uiso 1 1 calc R . .
C34 C 0.4317(3) 0.9877(5) 0.0459(3) 0.1424(18) Uani 1 1 d . . .
H34 H 0.4635 1.0740 0.0533 0.171 Uiso 1 1 calc R . .
C35 C 0.44651(19) 0.8620(4) 0.0916(2) 0.1130(12) Uani 1 1 d . . .
H35 H 0.4879 0.8652 0.1299 0.136 Uiso 1 1 calc R . .
C36 C 0.02421(16) 0.4345(3) 0.77677(14) 0.0691(7) Uani 1 1 d . . .
C37 C 0.12754(19) 0.5585(3) 0.75999(15) 0.0790(8) Uani 1 1 d . . .
C38 C 0.25563(14) 0.3199(3) 0.56883(14) 0.0780(8) Uani 1 1 d . . .
H38A H 0.2768 0.2205 0.5624 0.117 Uiso 1 1 calc R . .
H38B H 0.2917 0.3830 0.6016 0.117 Uiso 1 1 calc R . .
H38C H 0.2380 0.3777 0.5275 0.117 Uiso 1 1 calc R . .
C39 C 0.04896(14) 0.3387(3) 0.43264(15) 0.0754(7) Uani 1 1 d . . .
H39A H 0.0247 0.2414 0.4364 0.113 Uiso 1 1 calc R . .
H39B H 0.0163 0.4051 0.3986 0.113 Uiso 1 1 calc R . .
H39C H 0.0643 0.3948 0.4744 0.113 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 0.0865(5) 0.0591(4) 0.0645(4) -0.0051(3) 0.0324(4) -0.0186(3)
S2 0.0816(5) 0.0509(3) 0.0623(4) 0.0039(3) 0.0302(3) -0.0048(3)
N1 0.1034(19) 0.0985(18) 0.0818(18) 0.0034(14) 0.0432(16) 0.0230(14)
N2 0.166(3) 0.0824(18) 0.116(2) -0.0244(17) 0.075(2) -0.0429(19)
N3 0.0813(15) 0.0915(16) 0.0790(16) 0.0299(13) 0.0468(13) 0.0201(12)
C1 0.0839(17) 0.0562(14) 0.0555(15) 0.0061(12) 0.0254(13) 0.0044(12)
C2 0.0750(16) 0.0582(14) 0.0618(16) 0.0002(12) 0.0286(13) -0.0054(11)
C3 0.0763(16) 0.0538(13) 0.0602(15) 0.0021(11) 0.0289(13) -0.0076(11)
C4 0.0749(16) 0.0604(14) 0.0652(16) -0.0015(12) 0.0341(13) -0.0153(12)
C5 0.0719(15) 0.0524(13) 0.0569(14) 0.0035(11) 0.0298(12) -0.0086(11)
C6 0.0727(15) 0.0602(14) 0.0561(14) 0.0038(11) 0.0276(12) -0.0114(11)
C7 0.0657(14) 0.0528(13) 0.0645(16) 0.0010(11) 0.0302(12) -0.0122(10)
C8 0.109(2) 0.0575(15) 0.0821(19) 0.0033(14) 0.0493(17) -0.0212(14)
C9 0.138(3) 0.0508(15) 0.107(2) 0.0036(15) 0.067(2) -0.0101(15)
C10 0.0888(18) 0.0525(13) 0.0742(18) -0.0040(13) 0.0352(14) -0.0078(12)
C11 0.0589(13) 0.0484(12) 0.0649(16) -0.0004(11) 0.0261(12) -0.0071(10)
C12 0.0649(14) 0.0483(12) 0.0529(14) -0.0042(10) 0.0252(11) -0.0090(10)
C13 0.0642(14) 0.0494(12) 0.0603(15) -0.0025(10) 0.0270(11) -0.0083(10)
C14 0.0720(15) 0.0554(13) 0.0529(14) -0.0055(11) 0.0260(12) -0.0133(11)
C15 0.0706(15) 0.0524(13) 0.0581(15) -0.0030(11) 0.0299(12) -0.0039(11)
C16 0.0843(17) 0.0602(14) 0.0616(16) -0.0048(12) 0.0357(13) -0.0075(12)
C17 0.0921(18) 0.0609(15) 0.0645(17) -0.0026(12) 0.0428(14) -0.0053(13)
C18 0.0927(18) 0.0582(14) 0.0619(16) -0.0041(12) 0.0409(14) -0.0063(13)
C19 0.109(2) 0.0636(16) 0.085(2) 0.0136(14) 0.0543(18) 0.0036(15)
C20 0.100(2) 0.0722(17) 0.087(2) 0.0141(15) 0.0543(18) 0.0129(14)
C21 0.0822(17) 0.0728(16) 0.0618(16) 0.0066(13) 0.0376(14) 0.0018(13)
C22 0.102(2) 0.0679(16) 0.0712(18) 0.0143(13) 0.0506(16) 0.0086(14)
C23 0.102(2) 0.0674(16) 0.0709(18) 0.0078(13) 0.0526(16) 0.0101(14)
C24 0.0798(19) 0.087(2) 0.084(2) 0.0266(16) 0.0394(17) 0.0129(15)
C25 0.101(3) 0.093(2) 0.113(3) 0.014(2) 0.018(2) 0.0024(19)
C26 0.106(3) 0.110(3) 0.161(4) 0.032(3) -0.001(3) 0.004(2)
C27 0.111(3) 0.162(4) 0.201(6) 0.064(4) 0.062(4) 0.039(3)
C28 0.174(4) 0.204(5) 0.174(5) 0.065(4) 0.116(4) 0.090(4)
C29 0.130(3) 0.163(4) 0.117(3) 0.047(3) 0.074(3) 0.066(3)
C30 0.0772(18) 0.092(2) 0.081(2) 0.0269(16) 0.0491(16) 0.0179(16)
C31 0.090(2) 0.106(2) 0.089(2) 0.0264(19) 0.0477(18) 0.0234(17)
C32 0.108(3) 0.148(3) 0.103(3) 0.052(3) 0.063(2) 0.051(3)
C33 0.127(3) 0.133(4) 0.166(5) 0.083(3) 0.099(3) 0.055(3)
C34 0.122(3) 0.116(3) 0.214(6) 0.062(3) 0.090(4) 0.009(3)
C35 0.095(2) 0.110(3) 0.137(3) 0.041(2) 0.045(2) 0.002(2)
C36 0.0847(19) 0.0661(16) 0.0581(16) 0.0031(12) 0.0274(15) 0.0115(13)
C37 0.119(2) 0.0616(16) 0.0672(18) -0.0027(14) 0.0460(17) -0.0052(16)
C38 0.0809(18) 0.0862(18) 0.0741(18) -0.0081(14) 0.0365(15) -0.0285(14)
C39 0.0819(18) 0.0622(15) 0.093(2) 0.0029(14) 0.0439(16) -0.0007(13)

_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 C6 1.718(3) . ?
S1 C3 1.727(2) . ?
S2 C13 1.730(2) . ?
S2 C14 1.732(3) . ?
N1 C36 1.139(4) . ?
N2 C37 1.133(4) . ?
N3 C21 1.401(3) . ?
N3 C24 1.418(3) . ?
N3 C30 1.421(3) . ?
C1 C2 1.346(3) . ?
C1 C36 1.417(4) . ?
C1 C37 1.431(4) . ?
C2 C3 1.418(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(3) . ?
C4 C5 1.399(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(3) . ?
C5 C7 1.466(3) . ?
C6 C38 1.486(3) . ?
C7 C11 1.335(3) . ?
C7 C8 1.512(3) . ?
C8 C9 1.496(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.506(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.520(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.466(3) . ?
C12 C13 1.368(3) . ?
C12 C15 1.412(3) . ?
C13 C39 1.488(3) . ?
C14 C15 1.364(3) . ?
C14 C16 1.442(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.325(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.466(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(4) . ?
C18 C23 1.379(3) . ?
C19 C20 1.372(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(4) . ?
C22 C23 1.374(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.359(5) . ?
C24 C25 1.373(5) . ?
C25 C26 1.419(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.360(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.334(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.358(4) . ?
C30 C31 1.363(4) . ?
C31 C32 1.382(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.338(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.362(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.394(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
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
C6 S1 C3 92.25(12) . . ?
C13 S2 C14 92.68(11) . . ?
C21 N3 C24 121.6(2) . . ?
C21 N3 C30 121.2(2) . . ?
C24 N3 C30 116.6(2) . . ?
C2 C1 C36 120.1(2) . . ?
C2 C1 C37 123.5(3) . . ?
C36 C1 C37 116.4(2) . . ?
C1 C2 C3 131.5(2) . . ?
C1 C2 H2 114.2 . . ?
C3 C2 H2 114.2 . . ?
C4 C3 C2 123.0(2) . . ?
C4 C3 S1 109.67(19) . . ?
C2 C3 S1 127.24(19) . . ?
C3 C4 C5 115.3(2) . . ?
C3 C4 H4 122.3 . . ?
C5 C4 H4 122.3 . . ?
C6 C5 C4 111.1(2) . . ?
C6 C5 C7 127.5(2) . . ?
C4 C5 C7 121.3(2) . . ?
C5 C6 C38 129.5(2) . . ?
C5 C6 S1 111.65(18) . . ?
C38 C6 S1 118.83(18) . . ?
C11 C7 C5 130.2(2) . . ?
C11 C7 C8 110.9(2) . . ?
C5 C7 C8 118.8(2) . . ?
C9 C8 C7 104.2(2) . . ?
C9 C8 H8A 110.9 . . ?
C7 C8 H8A 110.9 . . ?
C9 C8 H8B 110.9 . . ?
C7 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C8 C9 C10 107.2(2) . . ?
C8 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
C9 C10 C11 103.9(2) . . ?
C9 C10 H10A 111.0 . . ?
C11 C10 H10A 111.0 . . ?
C9 C10 H10B 111.0 . . ?
C11 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C7 C11 C12 129.6(2) . . ?
C7 C11 C10 110.9(2) . . ?
C12 C11 C10 119.3(2) . . ?
C13 C12 C15 112.4(2) . . ?
C13 C12 C11 124.2(2) . . ?
C15 C12 C11 123.2(2) . . ?
C12 C13 C39 129.6(2) . . ?
C12 C13 S2 110.70(17) . . ?
C39 C13 S2 119.48(17) . . ?
C15 C14 C16 127.3(2) . . ?
C15 C14 S2 109.45(18) . . ?
C16 C14 S2 123.21(19) . . ?
C14 C15 C12 114.8(2) . . ?
C14 C15 H15 122.6 . . ?
C12 C15 H15 122.6 . . ?
C17 C16 C14 126.2(3) . . ?
C17 C16 H16 116.9 . . ?
C14 C16 H16 116.9 . . ?
C16 C17 C18 127.1(3) . . ?
C16 C17 H17 116.5 . . ?
C18 C17 H17 116.5 . . ?
C19 C18 C23 116.7(2) . . ?
C19 C18 C17 123.2(2) . . ?
C23 C18 C17 120.1(2) . . ?
C20 C19 C18 122.1(3) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 117.2(2) . . ?
C22 C21 N3 122.2(2) . . ?
C20 C21 N3 120.6(2) . . ?
C23 C22 C21 121.3(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C18 121.8(3) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
C29 C24 C25 119.5(3) . . ?
C29 C24 N3 119.1(3) . . ?
C25 C24 N3 121.4(3) . . ?
C24 C25 C26 119.2(4) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 119.0(5) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C26 121.4(5) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 120.1(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 120.8(5) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C35 C30 C31 119.3(3) . . ?
C35 C30 N3 119.5(3) . . ?
C31 C30 N3 121.1(3) . . ?
C30 C31 C32 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C34 120.0(4) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
N1 C36 C1 179.3(3) . . ?
N2 C37 C1 178.2(4) . . ?
C6 C38 H38A 109.5 . . ?
C6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 C39 H39A 109.5 . . ?
C13 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C13 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C36 C1 C2 C3 -179.8(3) . . . . ?
C37 C1 C2 C3 -2.3(5) . . . . ?
C1 C2 C3 C4 177.1(3) . . . . ?
C1 C2 C3 S1 -0.3(4) . . . . ?
C6 S1 C3 C4 0.1(2) . . . . ?
C6 S1 C3 C2 177.7(2) . . . . ?
C2 C3 C4 C5 -178.4(2) . . . . ?
S1 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C3 C4 C5 C7 178.7(2) . . . . ?
C4 C5 C6 C38 176.9(3) . . . . ?
C7 C5 C6 C38 -0.7(4) . . . . ?
C4 C5 C6 S1 -0.8(3) . . . . ?
C7 C5 C6 S1 -178.4(2) . . . . ?
C3 S1 C6 C5 0.4(2) . . . . ?
C3 S1 C6 C38 -177.6(2) . . . . ?
C6 C5 C7 C11 -41.2(4) . . . . ?
C4 C5 C7 C11 141.5(3) . . . . ?
C6 C5 C7 C8 141.9(3) . . . . ?
C4 C5 C7 C8 -35.5(3) . . . . ?
C11 C7 C8 C9 12.7(3) . . . . ?
C5 C7 C8 C9 -169.8(2) . . . . ?
C7 C8 C9 C10 -17.1(3) . . . . ?
C8 C9 C10 C11 15.4(3) . . . . ?
C5 C7 C11 C12 -5.6(4) . . . . ?
C8 C7 C11 C12 171.5(2) . . . . ?
C5 C7 C11 C10 179.8(2) . . . . ?
C8 C7 C11 C10 -3.1(3) . . . . ?
C9 C10 C11 C7 -7.8(3) . . . . ?
C9 C10 C11 C12 177.0(2) . . . . ?
C7 C11 C12 C13 -50.4(4) . . . . ?
C10 C11 C12 C13 123.8(3) . . . . ?
C7 C11 C12 C15 134.7(3) . . . . ?
C10 C11 C12 C15 -51.1(3) . . . . ?
C15 C12 C13 C39 174.2(2) . . . . ?
C11 C12 C13 C39 -1.2(4) . . . . ?
C15 C12 C13 S2 -0.4(2) . . . . ?
C11 C12 C13 S2 -175.80(18) . . . . ?
C14 S2 C13 C12 0.24(18) . . . . ?
C14 S2 C13 C39 -175.0(2) . . . . ?
C13 S2 C14 C15 -0.02(18) . . . . ?
C13 S2 C14 C16 178.0(2) . . . . ?
C16 C14 C15 C12 -178.2(2) . . . . ?
S2 C14 C15 C12 -0.2(3) . . . . ?
C13 C12 C15 C14 0.4(3) . . . . ?
C11 C12 C15 C14 175.9(2) . . . . ?
C15 C14 C16 C17 175.0(2) . . . . ?
S2 C14 C16 C17 -2.7(4) . . . . ?
C14 C16 C17 C18 -179.3(2) . . . . ?
C16 C17 C18 C19 3.2(4) . . . . ?
C16 C17 C18 C23 -177.1(3) . . . . ?
C23 C18 C19 C20 1.3(4) . . . . ?
C17 C18 C19 C20 -179.0(3) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C19 C20 C21 C22 -2.3(5) . . . . ?
C19 C20 C21 N3 178.1(3) . . . . ?
C24 N3 C21 C22 161.0(3) . . . . ?
C30 N3 C21 C22 -9.9(4) . . . . ?
C24 N3 C21 C20 -19.4(4) . . . . ?
C30 N3 C21 C20 169.7(3) . . . . ?
C20 C21 C22 C23 2.1(4) . . . . ?
N3 C21 C22 C23 -178.2(3) . . . . ?
C21 C22 C23 C18 -0.3(5) . . . . ?
C19 C18 C23 C22 -1.4(4) . . . . ?
C17 C18 C23 C22 178.9(3) . . . . ?
C21 N3 C24 C29 128.4(3) . . . . ?
C30 N3 C24 C29 -60.4(4) . . . . ?
C21 N3 C24 C25 -52.7(4) . . . . ?
C30 N3 C24 C25 118.6(3) . . . . ?
C29 C24 C25 C26 1.3(5) . . . . ?
N3 C24 C25 C26 -177.7(3) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C25 C26 C27 C28 0.4(8) . . . . ?
C26 C27 C28 C29 0.5(9) . . . . ?
C25 C24 C29 C28 -0.4(6) . . . . ?
N3 C24 C29 C28 178.5(4) . . . . ?
C27 C28 C29 C24 -0.5(8) . . . . ?
C21 N3 C30 C35 115.8(3) . . . . ?
C24 N3 C30 C35 -55.5(4) . . . . ?
C21 N3 C30 C31 -65.8(4) . . . . ?
C24 N3 C30 C31 122.9(3) . . . . ?
C35 C30 C31 C32 0.4(5) . . . . ?
N3 C30 C31 C32 -178.0(3) . . . . ?
C30 C31 C32 C33 0.5(5) . . . . ?
C31 C32 C33 C34 -0.6(6) . . . . ?
C32 C33 C34 C35 -0.1(7) . . . . ?
C31 C30 C35 C34 -1.1(5) . . . . ?
N3 C30 C35 C34 177.3(3) . . . . ?
C33 C34 C35 C30 1.0(7) . . . . ?
C2 C1 C36 N1 -71(30) . . . . ?
C37 C1 C36 N1 111(29) . . . . ?
C2 C1 C37 N2 -111(12) . . . . ?
C36 C1 C37 N2 66(12) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.046

# Attachment 'dm12230.cif'

data_dm12230
_database_code_depnum_ccdc_archive 'CCDC 893345'
#TrackingRef 'dm12230.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H27 N3 S2'
_chemical_formula_weight         481.66

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'
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                   24.443(4)
_cell_length_b                   8.3483(15)
_cell_length_c                   12.521(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.817(3)
_cell_angle_gamma                90.00
_cell_volume                     2517.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    3256
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.93

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9331
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      133(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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15534
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.24
_reflns_number_total             4538
_reflns_number_gt                3250
_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^)+(0.0685P)^2^+5.4502P] 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         4538
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1753
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.014
_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 0.56479(3) 0.64612(11) 0.40733(7) 0.0238(2) Uani 1 1 d . . .
S2 S 0.77438(5) 0.84770(15) 0.41139(9) 0.0490(3) Uani 1 1 d . . .
N1 N 0.45781(13) 0.8690(4) 0.3247(3) 0.0385(8) Uani 1 1 d . . .
N2 N 0.38810(15) 0.9130(4) 0.6197(3) 0.0425(9) Uani 1 1 d . . .
N3 N 1.05842(15) 0.6858(4) 0.0357(3) 0.0429(9) Uani 1 1 d . . .
C1 C 0.46095(14) 0.8363(4) 0.4143(3) 0.0259(8) Uani 1 1 d . . .
C2 C 0.46587(14) 0.7974(4) 0.5266(3) 0.0238(8) Uani 1 1 d . . .
C3 C 0.42300(15) 0.8601(5) 0.5802(3) 0.0291(8) Uani 1 1 d . . .
C4 C 0.50922(14) 0.7116(4) 0.5814(3) 0.0246(8) Uani 1 1 d . . .
H4 H 0.5083 0.6939 0.6560 0.030 Uiso 1 1 calc R . .
C5 C 0.55543(14) 0.6450(4) 0.5423(3) 0.0233(7) Uani 1 1 d . . .
C6 C 0.59947(14) 0.5684(4) 0.6048(3) 0.0249(8) Uani 1 1 d . . .
H6 H 0.6018 0.5522 0.6806 0.030 Uiso 1 1 calc R . .
C7 C 0.64109(14) 0.5155(4) 0.5471(3) 0.0224(7) Uani 1 1 d . . .
C8 C 0.62692(14) 0.5474(4) 0.4374(3) 0.0219(7) Uani 1 1 d . . .
C9 C 0.65728(15) 0.5063(5) 0.3473(3) 0.0300(8) Uani 1 1 d . . .
H9A H 0.6795 0.5984 0.3318 0.045 Uiso 1 1 calc R . .
H9B H 0.6305 0.4788 0.2823 0.045 Uiso 1 1 calc R . .
H9C H 0.6817 0.4146 0.3686 0.045 Uiso 1 1 calc R . .
C10 C 0.69241(15) 0.4340(4) 0.5987(3) 0.0249(8) Uani 1 1 d . . .
C11 C 0.69002(16) 0.2933(5) 0.6735(3) 0.0314(8) Uani 1 1 d . . .
H11A H 0.6738 0.1980 0.6329 0.038 Uiso 1 1 calc R . .
H11B H 0.6679 0.3193 0.7305 0.038 Uiso 1 1 calc R . .
C12 C 0.75119(16) 0.2652(5) 0.7226(3) 0.0341(9) Uani 1 1 d . . .
H12A H 0.7606 0.3182 0.7941 0.041 Uiso 1 1 calc R . .
H12B H 0.7591 0.1492 0.7316 0.041 Uiso 1 1 calc R . .
C13 C 0.78420(16) 0.3391(5) 0.6411(3) 0.0341(9) Uani 1 1 d . . .
H13A H 0.8188 0.3900 0.6787 0.041 Uiso 1 1 calc R . .
H13B H 0.7938 0.2572 0.5902 0.041 Uiso 1 1 calc R . .
C14 C 0.74469(15) 0.4628(4) 0.5825(3) 0.0250(8) Uani 1 1 d . . .
C15 C 0.76364(15) 0.5868(5) 0.5136(3) 0.0287(8) Uani 1 1 d . . .
C16 C 0.74760(17) 0.7452(5) 0.5101(3) 0.0360(9) Uani 1 1 d . . .
C17 C 0.71368(19) 0.8341(5) 0.5783(4) 0.0444(11) Uani 1 1 d . . .
H17A H 0.6763 0.8514 0.5372 0.067 Uiso 1 1 calc R . .
H17B H 0.7311 0.9378 0.5989 0.067 Uiso 1 1 calc R . .
H17C H 0.7113 0.7719 0.6437 0.067 Uiso 1 1 calc R . .
C18 C 0.79982(16) 0.5510(5) 0.4384(3) 0.0374(10) Uani 1 1 d . . .
H18 H 0.8159 0.4490 0.4308 0.045 Uiso 1 1 calc R . .
C19 C 0.80845(18) 0.6879(7) 0.3768(3) 0.0579(16) Uani 1 1 d . . .
C20 C 0.84461(19) 0.6987(6) 0.2929(4) 0.0458(11) Uani 1 1 d . . .
H20 H 0.8386 0.7852 0.2430 0.055 Uiso 1 1 calc R . .
C21 C 0.88337(18) 0.5991(6) 0.2835(4) 0.0450(11) Uani 1 1 d . . .
H21 H 0.8859 0.5057 0.3274 0.054 Uiso 1 1 calc R . .
C22 C 0.92549(17) 0.6168(6) 0.2086(3) 0.0403(10) Uani 1 1 d . . .
C23 C 0.97409(17) 0.5292(6) 0.2297(3) 0.0402(10) Uani 1 1 d . . .
H23 H 0.9779 0.4511 0.2856 0.048 Uiso 1 1 calc R . .
C24 C 1.01737(17) 0.5499(5) 0.1734(3) 0.0358(9) Uani 1 1 d . . .
H24 H 1.0501 0.4874 0.1927 0.043 Uiso 1 1 calc R . .
C25 C 1.01444(16) 0.6602(5) 0.0887(3) 0.0335(9) Uani 1 1 d . . .
C26 C 0.96332(18) 0.7432(5) 0.0615(3) 0.0413(10) Uani 1 1 d . . .
H26 H 0.9578 0.8141 0.0013 0.050 Uiso 1 1 calc R . .
C27 C 0.92112(17) 0.7221(6) 0.1221(4) 0.0448(11) Uani 1 1 d . . .
H27 H 0.8879 0.7824 0.1033 0.054 Uiso 1 1 calc R . .
C28 C 1.10949(17) 0.6007(5) 0.0672(4) 0.0420(10) Uani 1 1 d . . .
H28A H 1.1263 0.6321 0.1410 0.063 Uiso 1 1 calc R . .
H28B H 1.1350 0.6266 0.0172 0.063 Uiso 1 1 calc R . .
H28C H 1.1022 0.4853 0.0652 0.063 Uiso 1 1 calc R . .
C29 C 1.0541(2) 0.7958(6) -0.0535(4) 0.0515(12) Uani 1 1 d . . .
H29A H 1.0229 0.7645 -0.1097 0.077 Uiso 1 1 calc R . .
H29B H 1.0885 0.7938 -0.0836 0.077 Uiso 1 1 calc R . .
H29C H 1.0478 0.9042 -0.0281 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
S1 0.0244(4) 0.0298(5) 0.0176(4) 0.0003(4) 0.0047(3) 0.0007(4)
S2 0.0583(7) 0.0424(7) 0.0460(7) 0.0075(5) 0.0074(5) -0.0189(6)
N1 0.0319(18) 0.052(2) 0.031(2) 0.0092(16) 0.0063(14) 0.0085(17)
N2 0.046(2) 0.046(2) 0.039(2) 0.0041(16) 0.0173(17) 0.0147(18)
N3 0.039(2) 0.048(2) 0.039(2) 0.0133(17) 0.0014(16) 0.0029(17)
C1 0.0202(17) 0.032(2) 0.025(2) 0.0009(16) 0.0026(14) 0.0029(15)
C2 0.0262(18) 0.0235(18) 0.0227(18) -0.0012(14) 0.0073(14) -0.0024(15)
C3 0.031(2) 0.031(2) 0.0258(19) 0.0018(16) 0.0059(16) 0.0018(17)
C4 0.0289(19) 0.0265(19) 0.0193(17) -0.0023(14) 0.0063(14) -0.0032(15)
C5 0.0294(18) 0.0227(18) 0.0187(17) -0.0004(14) 0.0068(14) -0.0023(15)
C6 0.0310(19) 0.0263(19) 0.0180(17) 0.0019(14) 0.0059(15) 0.0008(15)
C7 0.0242(17) 0.0194(17) 0.0245(18) 0.0014(14) 0.0060(14) -0.0028(14)
C8 0.0221(17) 0.0229(18) 0.0214(18) -0.0020(14) 0.0055(14) -0.0055(14)
C9 0.0285(19) 0.040(2) 0.0218(18) -0.0073(16) 0.0063(15) -0.0018(17)
C10 0.032(2) 0.0219(18) 0.0211(18) -0.0015(14) 0.0043(15) 0.0009(15)
C11 0.035(2) 0.030(2) 0.030(2) 0.0063(16) 0.0096(16) 0.0038(17)
C12 0.040(2) 0.031(2) 0.030(2) 0.0055(16) 0.0028(17) 0.0057(18)
C13 0.030(2) 0.037(2) 0.034(2) 0.0011(17) 0.0026(16) 0.0058(18)
C14 0.0281(19) 0.0239(19) 0.0226(18) -0.0030(14) 0.0030(14) 0.0004(15)
C15 0.0261(19) 0.037(2) 0.0208(18) -0.0030(15) -0.0011(14) -0.0060(16)
C16 0.041(2) 0.031(2) 0.033(2) 0.0038(17) -0.0040(17) -0.0144(18)
C17 0.047(2) 0.028(2) 0.056(3) -0.0088(19) 0.001(2) -0.0050(19)
C18 0.032(2) 0.049(3) 0.030(2) -0.0093(19) 0.0027(17) -0.0137(19)
C19 0.035(2) 0.113(5) 0.024(2) 0.010(2) -0.0015(17) -0.048(3)
C20 0.047(3) 0.047(3) 0.041(2) 0.001(2) 0.001(2) -0.010(2)
C21 0.046(3) 0.040(3) 0.044(3) -0.008(2) -0.010(2) 0.000(2)
C22 0.040(2) 0.050(3) 0.029(2) -0.0106(19) 0.0008(17) -0.006(2)
C23 0.040(2) 0.050(3) 0.028(2) -0.0048(19) 0.0002(17) -0.003(2)
C24 0.036(2) 0.040(2) 0.029(2) -0.0014(18) -0.0006(17) 0.0036(19)
C25 0.031(2) 0.033(2) 0.033(2) -0.0080(17) -0.0030(16) -0.0033(17)
C26 0.049(3) 0.037(2) 0.033(2) 0.0024(18) -0.0066(19) 0.002(2)
C27 0.031(2) 0.048(3) 0.052(3) -0.013(2) -0.0019(19) 0.009(2)
C28 0.035(2) 0.046(3) 0.045(3) 0.003(2) 0.0060(19) 0.0010(19)
C29 0.061(3) 0.046(3) 0.047(3) 0.014(2) 0.006(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 C8 1.712(3) . ?
S1 C5 1.744(3) . ?
S2 C19 1.669(6) . ?
S2 C16 1.722(4) . ?
N1 C1 1.144(5) . ?
N2 C3 1.145(5) . ?
N3 C25 1.373(5) . ?
N3 C28 1.432(5) . ?
N3 C29 1.436(5) . ?
C1 C2 1.429(5) . ?
C2 C4 1.363(5) . ?
C2 C3 1.436(5) . ?
C4 C5 1.419(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(5) . ?
C6 C7 1.415(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(5) . ?
C7 C10 1.476(5) . ?
C8 C9 1.492(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C14 1.349(5) . ?
C10 C11 1.509(5) . ?
C11 C12 1.534(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.534(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.515(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.471(5) . ?
C15 C16 1.378(6) . ?
C15 C18 1.429(5) . ?
C16 C17 1.486(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.414(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.486(6) . ?
C20 C21 1.281(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.513(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(6) . ?
C22 C27 1.385(6) . ?
C23 C24 1.378(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.419(6) . ?
C26 C27 1.391(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

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
C8 S1 C5 92.43(16) . . ?
C19 S2 C16 93.2(2) . . ?
C25 N3 C28 120.5(3) . . ?
C25 N3 C29 121.0(4) . . ?
C28 N3 C29 118.5(4) . . ?
N1 C1 C2 178.8(4) . . ?
C4 C2 C1 122.9(3) . . ?
C4 C2 C3 121.5(3) . . ?
C1 C2 C3 115.6(3) . . ?
N2 C3 C2 177.6(4) . . ?
C2 C4 C5 128.9(3) . . ?
C2 C4 H4 115.5 . . ?
C5 C4 H4 115.5 . . ?
C6 C5 C4 125.3(3) . . ?
C6 C5 S1 109.6(3) . . ?
C4 C5 S1 125.2(3) . . ?
C5 C6 C7 114.5(3) . . ?
C5 C6 H6 122.7 . . ?
C7 C6 H6 122.7 . . ?
C8 C7 C6 111.5(3) . . ?
C8 C7 C10 125.0(3) . . ?
C6 C7 C10 123.4(3) . . ?
C7 C8 C9 129.3(3) . . ?
C7 C8 S1 111.9(2) . . ?
C9 C8 S1 118.8(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C10 C7 127.4(3) . . ?
C14 C10 C11 111.7(3) . . ?
C7 C10 C11 120.7(3) . . ?
C10 C11 C12 103.3(3) . . ?
C10 C11 H11A 111.1 . . ?
C12 C11 H11A 111.1 . . ?
C10 C11 H11B 111.1 . . ?
C12 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
C13 C12 C11 105.0(3) . . ?
C13 C12 H12A 110.7 . . ?
C11 C12 H12A 110.7 . . ?
C13 C12 H12B 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C14 C13 C12 103.4(3) . . ?
C14 C13 H13A 111.1 . . ?
C12 C13 H13A 111.1 . . ?
C14 C13 H13B 111.1 . . ?
C12 C13 H13B 111.1 . . ?
H13A C13 H13B 109.0 . . ?
C10 C14 C15 127.9(3) . . ?
C10 C14 C13 110.3(3) . . ?
C15 C14 C13 121.7(3) . . ?
C16 C15 C18 112.6(4) . . ?
C16 C15 C14 125.2(3) . . ?
C18 C15 C14 122.1(4) . . ?
C15 C16 C17 130.2(4) . . ?
C15 C16 S2 111.0(3) . . ?
C17 C16 S2 118.8(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C15 110.9(4) . . ?
C19 C18 H18 124.5 . . ?
C15 C18 H18 124.5 . . ?
C18 C19 C20 126.6(5) . . ?
C18 C19 S2 112.2(3) . . ?
C20 C19 S2 121.2(4) . . ?
C21 C20 C19 124.3(5) . . ?
C21 C20 H20 117.8 . . ?
C19 C20 H20 117.8 . . ?
C20 C21 C22 125.9(5) . . ?
C20 C21 H21 117.1 . . ?
C22 C21 H21 117.1 . . ?
C23 C22 C27 115.7(4) . . ?
C23 C22 C21 118.9(4) . . ?
C27 C22 C21 125.2(4) . . ?
C24 C23 C22 123.1(4) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C23 C24 C25 121.7(4) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
N3 C25 C24 121.8(4) . . ?
N3 C25 C26 122.6(4) . . ?
C24 C25 C26 115.7(4) . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C22 C27 C26 122.8(4) . . ?
C22 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C4 -64(23) . . . . ?
N1 C1 C2 C3 114(22) . . . . ?
C4 C2 C3 N2 171(10) . . . . ?
C1 C2 C3 N2 -7(11) . . . . ?
C1 C2 C4 C5 -0.6(6) . . . . ?
C3 C2 C4 C5 -178.2(4) . . . . ?
C2 C4 C5 C6 175.5(4) . . . . ?
C2 C4 C5 S1 -5.1(6) . . . . ?
C8 S1 C5 C6 -0.6(3) . . . . ?
C8 S1 C5 C4 180.0(3) . . . . ?
C4 C5 C6 C7 -178.7(3) . . . . ?
S1 C5 C6 C7 1.9(4) . . . . ?
C5 C6 C7 C8 -2.6(4) . . . . ?
C5 C6 C7 C10 178.6(3) . . . . ?
C6 C7 C8 C9 -177.1(3) . . . . ?
C10 C7 C8 C9 1.7(6) . . . . ?
C6 C7 C8 S1 2.0(4) . . . . ?
C10 C7 C8 S1 -179.2(3) . . . . ?
C5 S1 C8 C7 -0.8(3) . . . . ?
C5 S1 C8 C9 178.4(3) . . . . ?
C8 C7 C10 C14 46.4(6) . . . . ?
C6 C7 C10 C14 -134.9(4) . . . . ?
C8 C7 C10 C11 -129.0(4) . . . . ?
C6 C7 C10 C11 49.7(5) . . . . ?
C14 C10 C11 C12 13.2(4) . . . . ?
C7 C10 C11 C12 -170.8(3) . . . . ?
C10 C11 C12 C13 -23.0(4) . . . . ?
C11 C12 C13 C14 24.4(4) . . . . ?
C7 C10 C14 C15 3.1(6) . . . . ?
C11 C10 C14 C15 178.7(3) . . . . ?
C7 C10 C14 C13 -173.1(3) . . . . ?
C11 C10 C14 C13 2.5(4) . . . . ?
C12 C13 C14 C10 -17.2(4) . . . . ?
C12 C13 C14 C15 166.3(3) . . . . ?
C10 C14 C15 C16 45.6(6) . . . . ?
C13 C14 C15 C16 -138.5(4) . . . . ?
C10 C14 C15 C18 -131.6(4) . . . . ?
C13 C14 C15 C18 44.2(5) . . . . ?
C18 C15 C16 C17 -175.7(4) . . . . ?
C14 C15 C16 C17 6.8(7) . . . . ?
C18 C15 C16 S2 2.5(4) . . . . ?
C14 C15 C16 S2 -175.0(3) . . . . ?
C19 S2 C16 C15 -1.9(3) . . . . ?
C19 S2 C16 C17 176.5(3) . . . . ?
C16 C15 C18 C19 -1.9(5) . . . . ?
C14 C15 C18 C19 175.7(3) . . . . ?
C15 C18 C19 C20 178.2(4) . . . . ?
C15 C18 C19 S2 0.4(4) . . . . ?
C16 S2 C19 C18 0.8(3) . . . . ?
C16 S2 C19 C20 -177.1(3) . . . . ?
C18 C19 C20 C21 -18.4(7) . . . . ?
S2 C19 C20 C21 159.3(4) . . . . ?
C19 C20 C21 C22 -172.0(4) . . . . ?
C20 C21 C22 C23 160.3(4) . . . . ?
C20 C21 C22 C27 -15.8(7) . . . . ?
C27 C22 C23 C24 3.6(6) . . . . ?
C21 C22 C23 C24 -172.8(4) . . . . ?
C22 C23 C24 C25 -1.3(6) . . . . ?
C28 N3 C25 C24 -1.0(6) . . . . ?
C29 N3 C25 C24 177.9(4) . . . . ?
C28 N3 C25 C26 179.0(4) . . . . ?
C29 N3 C25 C26 -2.0(6) . . . . ?
C23 C24 C25 N3 177.1(4) . . . . ?
C23 C24 C25 C26 -2.9(6) . . . . ?
N3 C25 C26 C27 -175.5(4) . . . . ?
C24 C25 C26 C27 4.5(6) . . . . ?
C23 C22 C27 C26 -1.9(6) . . . . ?
C21 C22 C27 C26 174.3(4) . . . . ?
C25 C26 C27 C22 -2.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.072