# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009
data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Yong Qiang Tu'
_publ_contact_author_email       TUYQ@LZU.EDU.CN

_publ_section_title              
;
Cross-Coupling of Enynols Catalyzed by Gold As Lewis
Acid: An Expeditious Assembly of Enyne Molecular Architecture
;
loop_
_publ_author_name
'Yong Qiang Tu'
'Zhi-Hua Chen'
'Chun-An Fan'
'Ai-Xia Wang'
;
Dao-Yi Yuan
;
'Fu-Min Zhang'
'Yongqiang Zhang'

# Attachment 'y2488.cif'

data_y2488
_database_code_depnum_ccdc_archive 'CCDC 698147'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H22 S2'
_chemical_formula_weight         506.65

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'
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                   10.4462(3)
_cell_length_b                   11.3402(3)
_cell_length_c                   12.9205(4)
_cell_angle_alpha                72.464(1)
_cell_angle_beta                 70.535(1)
_cell_angle_gamma                66.002(1)
_cell_volume                     1293.72(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.50

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_T_max  0.9643
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12796
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5890
_reflns_number_gt                4685
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_cell_refinement       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_reduction        'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens 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^)+(0.0716P)^2^+0.7160P] 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     SHELXL
_refine_ls_extinction_coef       0.0061(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5890
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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 0.54151(5) 0.40165(4) 0.88280(4) 0.03063(13) Uani 1 1 d . . .
S2 S 0.65357(5) -0.32509(4) 0.76434(5) 0.03472(14) Uani 1 1 d . . .
C1 C 0.62958(18) -0.06341(16) 0.71163(14) 0.0221(3) Uani 1 1 d . . .
C2 C 0.54460(18) -0.00827(16) 0.63989(14) 0.0249(3) Uani 1 1 d . . .
H2 H 0.5329 -0.0559 0.5965 0.030 Uiso 1 1 calc R . .
C3 C 0.46924(18) 0.13779(16) 0.63511(14) 0.0233(3) Uani 1 1 d . . .
H3 H 0.5057 0.1857 0.5592 0.028 Uiso 1 1 calc R . .
C4 C 0.52458(17) 0.15980(15) 0.71955(14) 0.0213(3) Uani 1 1 d . . .
C5 C 0.49886(17) 0.27714(15) 0.74723(14) 0.0222(3) Uani 1 1 d . . .
C6 C 0.56428(17) 0.26986(15) 0.82911(14) 0.0222(3) Uani 1 1 d . . .
C7 C 0.65403(17) 0.15084(16) 0.87989(14) 0.0219(3) Uani 1 1 d . . .
C8 C 0.68286(16) 0.03152(15) 0.84815(13) 0.0195(3) Uani 1 1 d . . .
C9 C 0.61806(17) 0.03859(15) 0.76753(14) 0.0209(3) Uani 1 1 d . . .
C10 C 0.70188(19) 0.17150(18) 0.96351(15) 0.0278(4) Uani 1 1 d . . .
H10 H 0.7632 0.1031 1.0071 0.033 Uiso 1 1 calc R . .
C11 C 0.6495(2) 0.29929(19) 0.97278(18) 0.0337(4) Uani 1 1 d . . .
H11 H 0.6703 0.3298 1.0241 0.040 Uiso 1 1 calc R . .
C12 C 0.72545(18) -0.20183(16) 0.72615(14) 0.0231(3) Uani 1 1 d . . .
C13 C 0.87487(19) -0.25253(16) 0.70894(14) 0.0257(4) Uani 1 1 d . . .
H13 H 0.9347 -0.2005 0.6873 0.031 Uiso 1 1 calc R . .
C14 C 0.9267(2) -0.39250(18) 0.72794(17) 0.0339(4) Uani 1 1 d . . .
H14 H 1.0260 -0.4444 0.7206 0.041 Uiso 1 1 calc R . .
C15 C 0.8198(2) -0.44465(18) 0.75764(19) 0.0383(5) Uani 1 1 d . . .
H15 H 0.8358 -0.5362 0.7727 0.046 Uiso 1 1 calc R . .
C16 C 0.30593(18) 0.17778(16) 0.65877(14) 0.0234(3) Uani 1 1 d . . .
C17 C 0.2268(2) 0.14156(19) 0.76598(16) 0.0308(4) Uani 1 1 d . . .
H17 H 0.2737 0.0980 0.8256 0.037 Uiso 1 1 calc R . .
C18 C 0.0789(2) 0.1693(2) 0.78568(18) 0.0387(5) Uani 1 1 d . . .
H18 H 0.0253 0.1448 0.8590 0.046 Uiso 1 1 calc R . .
C19 C 0.0095(2) 0.2321(2) 0.6999(2) 0.0417(5) Uani 1 1 d . . .
H19 H -0.0910 0.2491 0.7134 0.050 Uiso 1 1 calc R . .
C20 C 0.0873(2) 0.2698(2) 0.5944(2) 0.0427(5) Uani 1 1 d . . .
H20 H 0.0399 0.3146 0.5352 0.051 Uiso 1 1 calc R . .
C21 C 0.2349(2) 0.24272(19) 0.57386(16) 0.0327(4) Uani 1 1 d . . .
H21 H 0.2874 0.2692 0.5007 0.039 Uiso 1 1 calc R . .
C22 C 0.41662(18) 0.40394(16) 0.69523(15) 0.0243(3) Uani 1 1 d . . .
C23 C 0.36028(19) 0.51641(16) 0.65579(15) 0.0265(4) Uani 1 1 d . . .
C24 C 0.29578(17) 0.65338(16) 0.61259(15) 0.0242(3) Uani 1 1 d . . .
C25 C 0.23980(18) 0.69493(17) 0.51833(15) 0.0272(4) Uani 1 1 d . . .
H25 H 0.2431 0.6321 0.4819 0.033 Uiso 1 1 calc R . .
C26 C 0.17923(19) 0.82852(18) 0.47810(16) 0.0308(4) Uani 1 1 d . . .
H26 H 0.1411 0.8568 0.4140 0.037 Uiso 1 1 calc R . .
C27 C 0.17407(18) 0.92028(17) 0.53059(17) 0.0309(4) Uani 1 1 d . . .
H27 H 0.1321 1.0114 0.5026 0.037 Uiso 1 1 calc R . .
C28 C 0.2297(2) 0.88040(17) 0.62385(17) 0.0309(4) Uani 1 1 d . . .
H28 H 0.2257 0.9440 0.6599 0.037 Uiso 1 1 calc R . .
C29 C 0.2914(2) 0.74725(17) 0.66451(16) 0.0291(4) Uani 1 1 d . . .
H29 H 0.3309 0.7198 0.7278 0.035 Uiso 1 1 calc R . .
C30 C 0.77928(17) -0.09326(15) 0.90223(13) 0.0211(3) Uani 1 1 d . . .
C31 C 0.92469(19) -0.11169(17) 0.88545(16) 0.0282(4) Uani 1 1 d . . .
H31 H 0.9616 -0.0436 0.8412 0.034 Uiso 1 1 calc R . .
C32 C 1.0156(2) -0.22957(19) 0.93339(18) 0.0358(4) Uani 1 1 d . . .
H32 H 1.1150 -0.2423 0.9202 0.043 Uiso 1 1 calc R . .
C33 C 0.9625(2) -0.32822(18) 0.99999(16) 0.0349(4) Uani 1 1 d . . .
H33 H 1.0248 -0.4081 1.0334 0.042 Uiso 1 1 calc R . .
C34 C 0.8178(2) -0.31019(18) 1.01788(16) 0.0334(4) Uani 1 1 d . . .
H34 H 0.7810 -0.3780 1.0635 0.040 Uiso 1 1 calc R . .
C35 C 0.72667(19) -0.19331(17) 0.96925(14) 0.0262(4) Uani 1 1 d . . .
H35 H 0.6277 -0.1816 0.9818 0.031 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 0.0301(2) 0.0183(2) 0.0459(3) -0.00942(19) -0.0126(2) -0.00561(17)
S2 0.0312(2) 0.0198(2) 0.0503(3) -0.0059(2) -0.0075(2) -0.00837(18)
C1 0.0239(8) 0.0173(7) 0.0223(8) -0.0021(6) -0.0037(6) -0.0069(6)
C2 0.0272(8) 0.0211(8) 0.0241(8) -0.0062(7) -0.0061(7) -0.0049(6)
C3 0.0242(8) 0.0204(8) 0.0206(8) -0.0018(6) -0.0050(6) -0.0049(6)
C4 0.0211(7) 0.0169(7) 0.0225(8) -0.0008(6) -0.0035(6) -0.0067(6)
C5 0.0201(7) 0.0158(7) 0.0256(8) -0.0016(6) -0.0026(6) -0.0052(6)
C6 0.0190(7) 0.0152(7) 0.0290(8) -0.0019(6) -0.0033(6) -0.0061(6)
C7 0.0184(7) 0.0188(7) 0.0262(8) -0.0032(6) -0.0021(6) -0.0075(6)
C8 0.0183(7) 0.0164(7) 0.0206(7) -0.0009(6) -0.0029(6) -0.0061(6)
C9 0.0193(7) 0.0146(7) 0.0235(8) 0.0001(6) -0.0033(6) -0.0048(6)
C10 0.0254(8) 0.0267(9) 0.0320(9) -0.0075(7) -0.0104(7) -0.0056(7)
C11 0.0317(9) 0.0298(9) 0.0456(11) -0.0141(9) -0.0148(8) -0.0071(8)
C12 0.0266(8) 0.0163(7) 0.0242(8) -0.0034(6) -0.0048(6) -0.0067(6)
C13 0.0292(8) 0.0188(8) 0.0237(8) -0.0039(6) -0.0041(7) -0.0049(6)
C14 0.0283(9) 0.0258(9) 0.0371(10) -0.0064(8) -0.0065(8) 0.0001(7)
C15 0.0380(10) 0.0164(8) 0.0501(12) -0.0055(8) -0.0058(9) -0.0035(7)
C16 0.0254(8) 0.0190(7) 0.0263(8) -0.0082(6) -0.0081(7) -0.0038(6)
C17 0.0331(9) 0.0355(10) 0.0280(9) -0.0086(8) -0.0048(7) -0.0159(8)
C18 0.0348(10) 0.0480(12) 0.0421(11) -0.0244(10) 0.0034(8) -0.0217(9)
C19 0.0254(9) 0.0435(12) 0.0634(14) -0.0313(11) -0.0085(9) -0.0057(8)
C20 0.0355(11) 0.0393(11) 0.0532(13) -0.0146(10) -0.0224(10) 0.0005(9)
C21 0.0343(10) 0.0306(9) 0.0296(9) -0.0068(8) -0.0112(8) -0.0041(8)
C22 0.0234(8) 0.0185(8) 0.0278(8) -0.0018(7) -0.0059(6) -0.0061(6)
C23 0.0259(8) 0.0199(8) 0.0305(9) -0.0023(7) -0.0063(7) -0.0069(7)
C24 0.0207(8) 0.0159(7) 0.0297(9) -0.0002(7) -0.0049(6) -0.0041(6)
C25 0.0247(8) 0.0244(8) 0.0305(9) -0.0021(7) -0.0071(7) -0.0084(7)
C26 0.0241(8) 0.0290(9) 0.0323(9) 0.0042(8) -0.0098(7) -0.0069(7)
C27 0.0214(8) 0.0176(8) 0.0410(10) 0.0039(7) -0.0048(7) -0.0033(6)
C28 0.0310(9) 0.0193(8) 0.0388(10) -0.0075(7) -0.0046(8) -0.0067(7)
C29 0.0301(9) 0.0240(8) 0.0301(9) -0.0035(7) -0.0081(7) -0.0067(7)
C30 0.0222(8) 0.0174(7) 0.0212(8) -0.0036(6) -0.0062(6) -0.0036(6)
C31 0.0257(8) 0.0246(8) 0.0347(9) -0.0046(7) -0.0094(7) -0.0080(7)
C32 0.0263(9) 0.0340(10) 0.0469(12) -0.0118(9) -0.0173(8) -0.0007(8)
C33 0.0416(11) 0.0233(9) 0.0332(10) -0.0059(8) -0.0194(8) 0.0041(8)
C34 0.0425(11) 0.0207(8) 0.0266(9) 0.0013(7) -0.0063(8) -0.0064(8)
C35 0.0262(8) 0.0212(8) 0.0247(8) -0.0014(7) -0.0029(7) -0.0066(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C11 1.723(2) . ?
S1 C6 1.7312(16) . ?
S1 S2 3.4948(6) 1_565 ?
S2 C15 1.708(2) . ?
S2 C12 1.7182(17) . ?
C1 C2 1.336(2) . ?
C1 C12 1.473(2) . ?
C1 C9 1.485(2) . ?
C2 C3 1.509(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.513(2) . ?
C3 C16 1.522(2) . ?
C3 H3 1.0000 . ?
C4 C5 1.379(2) . ?
C4 C9 1.423(2) . ?
C5 C6 1.406(2) . ?
C5 C22 1.433(2) . ?
C6 C7 1.406(2) . ?
C7 C8 1.418(2) . ?
C7 C10 1.442(2) . ?
C8 C9 1.388(2) . ?
C8 C30 1.490(2) . ?
C10 C11 1.353(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.390(2) . ?
C13 C14 1.424(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.363(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.381(2) . ?
C16 C17 1.393(3) . ?
C17 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.196(2) . ?
C23 C24 1.434(2) . ?
C24 C25 1.397(2) . ?
C24 C29 1.398(2) . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.392(2) . ?
C30 C31 1.396(2) . ?
C31 C32 1.390(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 S1 C6 90.97(8) . . ?
C11 S1 S2 106.29(7) . 1_565 ?
C6 S1 S2 132.06(6) . 1_565 ?
C15 S2 C12 92.30(9) . . ?
C2 C1 C12 124.46(15) . . ?
C2 C1 C9 109.14(14) . . ?
C12 C1 C9 126.29(15) . . ?
C1 C2 C3 112.78(15) . . ?
C1 C2 H2 123.6 . . ?
C3 C2 H2 123.6 . . ?
C2 C3 C4 101.17(13) . . ?
C2 C3 C16 112.52(14) . . ?
C4 C3 C16 115.62(13) . . ?
C2 C3 H3 109.1 . . ?
C4 C3 H3 109.1 . . ?
C16 C3 H3 109.1 . . ?
C5 C4 C9 121.64(16) . . ?
C5 C4 C3 128.11(15) . . ?
C9 C4 C3 110.19(14) . . ?
C4 C5 C6 116.51(15) . . ?
C4 C5 C22 124.69(16) . . ?
C6 C5 C22 118.74(15) . . ?
C5 C6 C7 122.87(15) . . ?
C5 C6 S1 125.24(12) . . ?
C7 C6 S1 111.86(13) . . ?
C6 C7 C8 119.94(15) . . ?
C6 C7 C10 111.10(15) . . ?
C8 C7 C10 128.94(15) . . ?
C9 C8 C7 117.22(14) . . ?
C9 C8 C30 123.70(14) . . ?
C7 C8 C30 119.07(14) . . ?
C8 C9 C4 121.75(14) . . ?
C8 C9 C1 131.56(14) . . ?
C4 C9 C1 106.66(14) . . ?
C11 C10 C7 112.32(16) . . ?
C11 C10 H10 123.8 . . ?
C7 C10 H10 123.8 . . ?
C10 C11 S1 113.75(15) . . ?
C10 C11 H11 123.1 . . ?
S1 C11 H11 123.1 . . ?
C13 C12 C1 129.01(15) . . ?
C13 C12 S2 111.35(12) . . ?
C1 C12 S2 119.59(12) . . ?
C12 C13 C14 111.34(16) . . ?
C12 C13 H13 124.3 . . ?
C14 C13 H13 124.3 . . ?
C15 C14 C13 113.35(17) . . ?
C15 C14 H14 123.3 . . ?
C13 C14 H14 123.3 . . ?
C14 C15 S2 111.66(14) . . ?
C14 C15 H15 124.2 . . ?
S2 C15 H15 124.2 . . ?
C21 C16 C17 118.88(17) . . ?
C21 C16 C3 121.01(16) . . ?
C17 C16 C3 119.99(15) . . ?
C16 C17 C18 119.95(18) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.68(19) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.29(19) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.69(19) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C5 170.49(19) . . ?
C22 C23 C24 176.7(2) . . ?
C25 C24 C29 119.38(15) . . ?
C25 C24 C23 121.28(16) . . ?
C29 C24 C23 119.33(16) . . ?
C26 C25 C24 119.76(17) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.42(17) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.39(16) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 119.80(17) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C24 120.24(17) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C35 C30 C31 119.01(15) . . ?
C35 C30 C8 120.85(15) . . ?
C31 C30 C8 120.14(15) . . ?
C32 C31 C30 120.14(17) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.48(18) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.71(17) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 120.16(18) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 120.49(17) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?

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
C12 C1 C2 C3 -174.50(15) . . . . ?
C9 C1 C2 C3 2.0(2) . . . . ?
C1 C2 C3 C4 -0.59(19) . . . . ?
C1 C2 C3 C16 -124.57(16) . . . . ?
C2 C3 C4 C5 176.15(16) . . . . ?
C16 C3 C4 C5 -62.0(2) . . . . ?
C2 C3 C4 C9 -1.09(17) . . . . ?
C16 C3 C4 C9 120.76(15) . . . . ?
C9 C4 C5 C6 -2.9(2) . . . . ?
C3 C4 C5 C6 -179.88(15) . . . . ?
C9 C4 C5 C22 174.20(15) . . . . ?
C3 C4 C5 C22 -2.8(3) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C22 C5 C6 C7 -176.08(15) . . . . ?
C4 C5 C6 S1 -176.70(12) . . . . ?
C22 C5 C6 S1 6.0(2) . . . . ?
C11 S1 C6 C5 177.75(16) . . . . ?
S2 S1 C6 C5 -69.11(16) 1_565 . . . ?
C11 S1 C6 C7 -0.37(13) . . . . ?
S2 S1 C6 C7 112.78(12) 1_565 . . . ?
C5 C6 C7 C8 0.6(2) . . . . ?
S1 C6 C7 C8 178.76(12) . . . . ?
C5 C6 C7 C10 -177.85(15) . . . . ?
S1 C6 C7 C10 0.32(18) . . . . ?
C6 C7 C8 C9 -0.7(2) . . . . ?
C10 C7 C8 C9 177.43(16) . . . . ?
C6 C7 C8 C30 179.45(14) . . . . ?
C10 C7 C8 C30 -2.4(3) . . . . ?
C7 C8 C9 C4 -1.0(2) . . . . ?
C30 C8 C9 C4 178.86(15) . . . . ?
C7 C8 C9 C1 176.67(16) . . . . ?
C30 C8 C9 C1 -3.5(3) . . . . ?
C5 C4 C9 C8 2.9(2) . . . . ?
C3 C4 C9 C8 -179.63(14) . . . . ?
C5 C4 C9 C1 -175.24(14) . . . . ?
C3 C4 C9 C1 2.21(18) . . . . ?
C2 C1 C9 C8 179.50(17) . . . . ?
C12 C1 C9 C8 -4.1(3) . . . . ?
C2 C1 C9 C4 -2.58(18) . . . . ?
C12 C1 C9 C4 173.80(15) . . . . ?
C6 C7 C10 C11 -0.1(2) . . . . ?
C8 C7 C10 C11 -178.34(17) . . . . ?
C7 C10 C11 S1 -0.2(2) . . . . ?
C6 S1 C11 C10 0.34(16) . . . . ?
S2 S1 C11 C10 -134.33(14) 1_565 . . . ?
C2 C1 C12 C13 118.6(2) . . . . ?
C9 C1 C12 C13 -57.2(3) . . . . ?
C2 C1 C12 S2 -58.5(2) . . . . ?
C9 C1 C12 S2 125.62(16) . . . . ?
C15 S2 C12 C13 -0.15(15) . . . . ?
C15 S2 C12 C1 177.49(15) . . . . ?
C1 C12 C13 C14 -177.46(17) . . . . ?
S2 C12 C13 C14 -0.10(19) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C13 C14 C15 S2 -0.5(2) . . . . ?
C12 S2 C15 C14 0.37(18) . . . . ?
C2 C3 C16 C21 -106.42(18) . . . . ?
C4 C3 C16 C21 138.02(17) . . . . ?
C2 C3 C16 C17 69.5(2) . . . . ?
C4 C3 C16 C17 -46.1(2) . . . . ?
C21 C16 C17 C18 0.9(3) . . . . ?
C3 C16 C17 C18 -175.05(16) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 C20 -1.4(3) . . . . ?
C18 C19 C20 C21 1.3(3) . . . . ?
C17 C16 C21 C20 -1.0(3) . . . . ?
C3 C16 C21 C20 174.92(17) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
C4 C5 C22 C23 -151.9(11) . . . . ?
C6 C5 C22 C23 25.1(12) . . . . ?
C5 C22 C23 C24 -22(4) . . . . ?
C22 C23 C24 C25 169(3) . . . . ?
C22 C23 C24 C29 -10(4) . . . . ?
C29 C24 C25 C26 -0.7(3) . . . . ?
C23 C24 C25 C26 -179.41(16) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C24 -0.9(3) . . . . ?
C25 C24 C29 C28 1.1(3) . . . . ?
C23 C24 C29 C28 179.87(17) . . . . ?
C9 C8 C30 C35 -64.4(2) . . . . ?
C7 C8 C30 C35 115.41(17) . . . . ?
C9 C8 C30 C31 115.08(18) . . . . ?
C7 C8 C30 C31 -65.1(2) . . . . ?
C35 C30 C31 C32 1.3(3) . . . . ?
C8 C30 C31 C32 -178.22(16) . . . . ?
C30 C31 C32 C33 -1.5(3) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C33 C34 C35 C30 0.0(3) . . . . ?
C31 C30 C35 C34 -0.6(3) . . . . ?
C8 C30 C35 C34 178.94(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.059