# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       songye@iccas.ac.cn
_publ_contact_author_name        'Song Ye'
loop_
_publ_author_name
'Xiao-Na Wang'
'Li-Tao Shen'
'Song Ye'

data_sa783
_database_code_depnum_ccdc_archive 'CCDC 821640'
#TrackingRef 'web_deposit_cif_file_0_SongYe_1302674417.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 O2 S2'
_chemical_formula_sum            'C22 H24 O2 S2'
_chemical_formula_weight         384.53
_chemical_absolute_configuration ad

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   7.3273(14)
_cell_length_b                   13.832(3)
_cell_length_c                   19.424(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1968.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    417
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8949
_exptl_absorpt_correction_T_max  0.9324
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17533
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4521
_reflns_number_gt                4477
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+0.3738P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_number_reflns         4521
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.00359(6) 0.21971(3) 0.90483(2) 0.02575(10) Uani 1 1 d . . .
S2 S 0.13619(6) 0.41132(3) 0.85448(2) 0.02818(10) Uani 1 1 d . . .
O1 O 0.28881(15) 0.10750(8) 0.93803(6) 0.0244(2) Uani 1 1 d . . .
O2 O 0.57360(16) 0.15568(9) 0.93516(6) 0.0291(3) Uani 1 1 d . . .
C1 C 0.3647(2) 0.24425(11) 0.86073(8) 0.0210(3) Uani 1 1 d . . .
C2 C 0.2042(2) 0.29831(11) 0.89586(8) 0.0230(3) Uani 1 1 d . . .
H2A H 0.2453 0.3151 0.9435 0.028 Uiso 1 1 calc R . .
C3 C 0.1177(2) 0.10750(12) 0.90477(8) 0.0235(3) Uani 1 1 d . . .
C4 C 0.4222(2) 0.16669(11) 0.91310(8) 0.0225(3) Uani 1 1 d . . .
C5 C 0.3198(2) 0.19487(11) 0.79188(8) 0.0227(3) Uani 1 1 d . . .
C6 C 0.4315(2) 0.11930(12) 0.76978(8) 0.0258(3) Uani 1 1 d . . .
H6A H 0.5262 0.0966 0.7990 0.031 Uiso 1 1 calc R . .
C7 C 0.4066(2) 0.07683(12) 0.70589(9) 0.0305(4) Uani 1 1 d . . .
H7A H 0.4848 0.0260 0.6914 0.037 Uiso 1 1 calc R . .
C8 C 0.2674(3) 0.10868(13) 0.66315(9) 0.0326(4) Uani 1 1 d . . .
H8A H 0.2490 0.0793 0.6195 0.039 Uiso 1 1 calc R . .
C9 C 0.1557(3) 0.18330(13) 0.68442(9) 0.0327(4) Uani 1 1 d . . .
H9A H 0.0607 0.2055 0.6551 0.039 Uiso 1 1 calc R . .
C10 C 0.1812(2) 0.22613(13) 0.74843(9) 0.0293(4) Uani 1 1 d . . .
H10A H 0.1031 0.2772 0.7626 0.035 Uiso 1 1 calc R . .
C11 C 0.5307(2) 0.31142(12) 0.84754(8) 0.0251(3) Uani 1 1 d . . .
H11A H 0.6347 0.2708 0.8327 0.030 Uiso 1 1 calc R . .
H11B H 0.5001 0.3549 0.8087 0.030 Uiso 1 1 calc R . .
C12 C 0.5933(2) 0.37339(12) 0.90783(9) 0.0301(4) Uani 1 1 d . . .
H12A H 0.7102 0.4040 0.8965 0.045 Uiso 1 1 calc R . .
H12B H 0.6082 0.3326 0.9487 0.045 Uiso 1 1 calc R . .
H12C H 0.5019 0.4235 0.9171 0.045 Uiso 1 1 calc R . .
C13 C 0.1161(3) 0.48968(12) 0.92822(10) 0.0364(4) Uani 1 1 d . . .
H13A H 0.0963 0.5563 0.9127 0.055 Uiso 1 1 calc R . .
H13B H 0.2285 0.4865 0.9555 0.055 Uiso 1 1 calc R . .
H13C H 0.0127 0.4689 0.9566 0.055 Uiso 1 1 calc R . .
C14 C 0.0550(2) 0.02425(12) 0.87981(8) 0.0249(3) Uani 1 1 d . . .
C15 C 0.1581(2) -0.06756(11) 0.89067(8) 0.0260(3) Uani 1 1 d . . .
C16 C 0.2210(3) -0.12112(13) 0.83507(10) 0.0322(4) Uani 1 1 d . . .
H16A H 0.1997 -0.0987 0.7895 0.039 Uiso 1 1 calc R . .
C17 C 0.3145(3) -0.20711(14) 0.84537(11) 0.0388(4) Uani 1 1 d . . .
H17A H 0.3582 -0.2426 0.8069 0.047 Uiso 1 1 calc R . .
C18 C 0.3445(3) -0.24127(14) 0.91086(11) 0.0420(5) Uani 1 1 d . . .
H18A H 0.4085 -0.3002 0.9177 0.050 Uiso 1 1 calc R . .
C19 C 0.2811(3) -0.18929(15) 0.96662(11) 0.0491(6) Uani 1 1 d . . .
H19A H 0.3002 -0.2128 1.0120 0.059 Uiso 1 1 calc R . .
C20 C 0.1896(3) -0.10290(14) 0.95646(10) 0.0400(5) Uani 1 1 d . . .
H20A H 0.1476 -0.0672 0.9951 0.048 Uiso 1 1 calc R . .
C21 C -0.1206(2) 0.01700(13) 0.83987(9) 0.0324(4) Uani 1 1 d . . .
H21A H -0.0929 -0.0054 0.7926 0.039 Uiso 1 1 calc R . .
H21B H -0.1758 0.0822 0.8364 0.039 Uiso 1 1 calc R . .
C22 C -0.2590(3) -0.05158(14) 0.87213(13) 0.0450(5) Uani 1 1 d . . .
H22A H -0.3661 -0.0567 0.8421 0.068 Uiso 1 1 calc R . .
H22B H -0.2962 -0.0266 0.9172 0.068 Uiso 1 1 calc R . .
H22C H -0.2037 -0.1156 0.8778 0.068 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 0.02110(17) 0.02314(19) 0.0330(2) -0.00041(16) 0.00074(17) 0.00147(16)
S2 0.0328(2) 0.02278(19) 0.0290(2) 0.00301(16) -0.00217(18) 0.00410(17)
O1 0.0219(5) 0.0245(6) 0.0269(5) 0.0035(5) -0.0034(4) -0.0011(5)
O2 0.0243(6) 0.0289(6) 0.0341(6) 0.0029(5) -0.0056(5) 0.0007(5)
C1 0.0200(7) 0.0216(7) 0.0215(7) 0.0010(6) -0.0003(6) 0.0013(6)
C2 0.0229(7) 0.0216(7) 0.0246(7) 0.0008(6) -0.0013(6) 0.0011(6)
C3 0.0207(7) 0.0270(7) 0.0226(7) 0.0014(6) 0.0002(6) 0.0001(6)
C4 0.0226(7) 0.0214(7) 0.0234(7) -0.0034(6) -0.0011(6) 0.0000(6)
C5 0.0236(7) 0.0219(7) 0.0226(7) 0.0012(6) 0.0003(6) -0.0026(6)
C6 0.0260(7) 0.0254(8) 0.0258(8) 0.0012(6) -0.0011(6) 0.0019(7)
C7 0.0334(9) 0.0261(8) 0.0318(8) -0.0054(7) 0.0042(7) 0.0002(7)
C8 0.0398(10) 0.0326(9) 0.0256(8) -0.0062(7) -0.0030(7) -0.0026(8)
C9 0.0348(9) 0.0352(9) 0.0280(8) -0.0014(7) -0.0080(8) 0.0043(8)
C10 0.0305(9) 0.0294(8) 0.0281(8) -0.0029(7) -0.0041(7) 0.0051(7)
C11 0.0236(8) 0.0262(8) 0.0254(7) 0.0013(6) -0.0011(6) -0.0025(6)
C12 0.0311(9) 0.0283(8) 0.0309(8) 0.0004(7) -0.0064(7) -0.0059(7)
C13 0.0447(11) 0.0235(8) 0.0409(10) -0.0022(7) 0.0003(9) 0.0070(8)
C14 0.0248(8) 0.0243(8) 0.0256(7) 0.0001(6) 0.0006(6) -0.0001(6)
C15 0.0241(8) 0.0232(8) 0.0308(8) -0.0002(6) -0.0004(7) -0.0023(6)
C16 0.0358(9) 0.0293(9) 0.0315(8) 0.0006(7) 0.0044(7) -0.0008(8)
C17 0.0408(10) 0.0293(9) 0.0461(11) -0.0064(8) 0.0125(9) 0.0032(8)
C18 0.0418(10) 0.0269(9) 0.0573(12) 0.0033(9) 0.0000(10) 0.0092(8)
C19 0.0684(15) 0.0379(11) 0.0411(11) 0.0053(9) -0.0056(11) 0.0177(11)
C20 0.0573(13) 0.0318(10) 0.0309(9) -0.0019(8) -0.0008(9) 0.0130(9)
C21 0.0283(8) 0.0286(8) 0.0402(10) -0.0045(7) -0.0068(8) -0.0001(7)
C22 0.0290(9) 0.0329(10) 0.0731(15) -0.0049(10) -0.0067(10) -0.0050(8)

_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 C3 1.7628(17) . ?
S1 C2 1.8369(16) . ?
S2 C13 1.8022(18) . ?
S2 C2 1.8271(16) . ?
O1 C4 1.3639(19) . ?
O1 C3 1.4105(18) . ?
O2 C4 1.1988(19) . ?
C1 C5 1.537(2) . ?
C1 C4 1.537(2) . ?
C1 C2 1.551(2) . ?
C1 C11 1.552(2) . ?
C2 H2A 1.0000 . ?
C3 C14 1.331(2) . ?
C5 C10 1.390(2) . ?
C5 C6 1.395(2) . ?
C6 C7 1.385(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.387(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.381(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.390(2) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.522(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.493(2) . ?
C14 C21 1.506(2) . ?
C15 C20 1.387(2) . ?
C15 C16 1.388(2) . ?
C16 C17 1.387(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.375(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.381(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.384(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.523(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C3 S1 C2 98.13(7) . . ?
C13 S2 C2 100.78(8) . . ?
C4 O1 C3 118.32(12) . . ?
C5 C1 C4 108.92(12) . . ?
C5 C1 C2 115.78(13) . . ?
C4 C1 C2 104.66(12) . . ?
C5 C1 C11 106.85(12) . . ?
C4 C1 C11 108.18(12) . . ?
C2 C1 C11 112.21(12) . . ?
C1 C2 S2 115.19(11) . . ?
C1 C2 S1 111.28(10) . . ?
S2 C2 S1 109.25(8) . . ?
C1 C2 H2A 106.9 . . ?
S2 C2 H2A 106.9 . . ?
S1 C2 H2A 106.9 . . ?
C14 C3 O1 118.28(14) . . ?
C14 C3 S1 126.72(12) . . ?
O1 C3 S1 114.91(11) . . ?
O2 C4 O1 117.39(14) . . ?
O2 C4 C1 125.37(14) . . ?
O1 C4 C1 117.21(13) . . ?
C10 C5 C6 118.36(15) . . ?
C10 C5 C1 123.12(14) . . ?
C6 C5 C1 118.37(14) . . ?
C7 C6 C5 121.08(16) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C6 C7 C8 119.89(16) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C9 C8 C7 119.63(16) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C9 C10 120.44(17) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C5 C10 C9 120.60(16) . . ?
C5 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C12 C11 C1 116.51(13) . . ?
C12 C11 H11A 108.2 . . ?
C1 C11 H11A 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C1 C11 H11B 108.2 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S2 C13 H13A 109.5 . . ?
S2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C14 C15 120.63(14) . . ?
C3 C14 C21 122.71(15) . . ?
C15 C14 C21 116.66(14) . . ?
C20 C15 C16 118.25(16) . . ?
C20 C15 C14 120.94(15) . . ?
C16 C15 C14 120.80(15) . . ?
C17 C16 C15 120.61(17) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C16 120.47(17) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 119.54(18) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
C18 C19 C20 120.05(19) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 121.06(18) . . ?
C19 C20 H20A 119.5 . . ?
C15 C20 H20A 119.5 . . ?
C14 C21 C22 113.47(16) . . ?
C14 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C14 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C5 C1 C2 S2 -72.42(15) . . . . ?
C4 C1 C2 S2 167.68(10) . . . . ?
C11 C1 C2 S2 50.60(16) . . . . ?
C5 C1 C2 S1 52.62(15) . . . . ?
C4 C1 C2 S1 -67.29(13) . . . . ?
C11 C1 C2 S1 175.64(10) . . . . ?
C13 S2 C2 C1 -134.38(12) . . . . ?
C13 S2 C2 S1 99.54(10) . . . . ?
C3 S1 C2 C1 25.11(12) . . . . ?
C3 S1 C2 S2 153.41(8) . . . . ?
C4 O1 C3 C14 122.14(16) . . . . ?
C4 O1 C3 S1 -60.90(16) . . . . ?
C2 S1 C3 C14 -147.50(15) . . . . ?
C2 S1 C3 O1 35.85(12) . . . . ?
C3 O1 C4 O2 -169.27(14) . . . . ?
C3 O1 C4 C1 12.67(19) . . . . ?
C5 C1 C4 O2 110.06(18) . . . . ?
C2 C1 C4 O2 -125.54(17) . . . . ?
C11 C1 C4 O2 -5.7(2) . . . . ?
C5 C1 C4 O1 -72.05(17) . . . . ?
C2 C1 C4 O1 52.34(16) . . . . ?
C11 C1 C4 O1 172.15(13) . . . . ?
C4 C1 C5 C10 144.16(15) . . . . ?
C2 C1 C5 C10 26.6(2) . . . . ?
C11 C1 C5 C10 -99.20(18) . . . . ?
C4 C1 C5 C6 -40.37(19) . . . . ?
C2 C1 C5 C6 -157.93(14) . . . . ?
C11 C1 C5 C6 76.28(17) . . . . ?
C10 C5 C6 C7 0.6(2) . . . . ?
C1 C5 C6 C7 -175.06(15) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C6 C5 C10 C9 -0.4(3) . . . . ?
C1 C5 C10 C9 175.09(16) . . . . ?
C8 C9 C10 C5 0.3(3) . . . . ?
C5 C1 C11 C12 176.31(14) . . . . ?
C4 C1 C11 C12 -66.56(17) . . . . ?
C2 C1 C11 C12 48.39(18) . . . . ?
O1 C3 C14 C15 3.7(2) . . . . ?
S1 C3 C14 C15 -172.84(13) . . . . ?
O1 C3 C14 C21 -176.39(14) . . . . ?
S1 C3 C14 C21 7.1(2) . . . . ?
C3 C14 C15 C20 61.7(2) . . . . ?
C21 C14 C15 C20 -118.22(19) . . . . ?
C3 C14 C15 C16 -119.99(19) . . . . ?
C21 C14 C15 C16 60.1(2) . . . . ?
C20 C15 C16 C17 -0.7(3) . . . . ?
C14 C15 C16 C17 -179.09(16) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C19 C20 C15 0.7(3) . . . . ?
C16 C15 C20 C19 0.0(3) . . . . ?
C14 C15 C20 C19 178.32(19) . . . . ?
C3 C14 C21 C22 -121.51(19) . . . . ?
C15 C14 C21 C22 58.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.038

# Attachment 'web_deposit_cif_file_1_SongYe_1302674417.cif'

data_sx2849
_database_code_depnum_ccdc_archive 'CCDC 821641'
#TrackingRef 'web_deposit_cif_file_1_SongYe_1302674417.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H16 O2 S2'
_chemical_formula_sum            'C19 H16 O2 S2'
_chemical_formula_weight         340.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.432(3)
_cell_length_b                   8.0812(10)
_cell_length_c                   16.903(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.580(8)
_cell_angle_gamma                90.00
_cell_volume                     3308.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    917
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      68.22

_exptl_crystal_description       chunk
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    2.966
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3186
_exptl_absorpt_correction_T_max  0.3834
_exptl_absorpt_process_details   'NUMABS by T.Higashi Jun 3, 2003'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku raxis Rapid IP Area Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11209
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.65
_diffrn_reflns_theta_max         68.18
_reflns_number_total             2994
_reflns_number_gt                2636
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rapid Auto Ver 2.30(Rigaku 1998)'
_computing_cell_refinement       'Rapid Auto Ver 2.30(Rigaku 1998)'
_computing_data_reduction        'Rapid Auto Ver 2.30(Rigaku 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+2.2919P] 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         2994
_refine_ls_number_parameters     210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.04989(2) 0.76935(6) 0.19228(3) 0.04373(15) Uani 1 1 d . . .
S2 S 0.09598(2) 1.05330(6) 0.29945(4) 0.05408(17) Uani 1 1 d . . .
O1 O 0.12923(5) 0.63078(15) 0.15318(8) 0.0370(3) Uani 1 1 d . . .
O2 O 0.20885(6) 0.75804(16) 0.19371(9) 0.0446(3) Uani 1 1 d . . .
C1 C 0.07855(7) 0.3138(2) 0.10657(11) 0.0351(4) Uani 1 1 d . . .
C2 C 0.04453(8) 0.2226(2) 0.03509(12) 0.0410(4) Uani 1 1 d . . .
H2A H 0.0068 0.2524 0.0063 0.049 Uiso 1 1 calc R . .
C3 C 0.06481(9) 0.0895(2) 0.00535(13) 0.0462(5) Uani 1 1 d . . .
H3A H 0.0411 0.0293 -0.0438 0.055 Uiso 1 1 calc R . .
C4 C 0.11936(9) 0.0440(2) 0.04685(13) 0.0472(5) Uani 1 1 d . . .
H4A H 0.1333 -0.0478 0.0267 0.057 Uiso 1 1 calc R . .
C5 C 0.15356(8) 0.1326(2) 0.11769(14) 0.0466(5) Uani 1 1 d . . .
H5A H 0.1912 0.1014 0.1464 0.056 Uiso 1 1 calc R . .
C6 C 0.13368(8) 0.2664(2) 0.14748(13) 0.0413(4) Uani 1 1 d . . .
H6A H 0.1578 0.3266 0.1963 0.050 Uiso 1 1 calc R . .
C7 C 0.05494(7) 0.4527(2) 0.13881(11) 0.0367(4) Uani 1 1 d . . .
C8 C -0.00140(8) 0.4231(3) 0.13872(15) 0.0525(5) Uani 1 1 d . . .
H8A H -0.0107 0.5140 0.1689 0.079 Uiso 1 1 calc R . .
H8B H -0.0013 0.3184 0.1681 0.079 Uiso 1 1 calc R . .
H8C H -0.0289 0.4175 0.0791 0.079 Uiso 1 1 calc R . .
C9 C 0.08056(7) 0.5973(2) 0.16420(11) 0.0366(4) Uani 1 1 d . . .
C10 C 0.16970(8) 0.7290(2) 0.21000(12) 0.0361(4) Uani 1 1 d . . .
C11 C 0.16272(7) 0.7895(2) 0.29094(12) 0.0351(4) Uani 1 1 d . . .
C12 C 0.10656(8) 0.8755(2) 0.26373(12) 0.0389(4) Uani 1 1 d . . .
C13 C 0.21050(8) 0.9060(2) 0.34138(14) 0.0456(5) Uani 1 1 d . . .
H13A H 0.2091 1.0036 0.3061 0.068 Uiso 1 1 calc R . .
H13B H 0.2457 0.8483 0.3555 0.068 Uiso 1 1 calc R . .
H13C H 0.2073 0.9407 0.3948 0.068 Uiso 1 1 calc R . .
C14 C 0.16503(7) 0.6384(2) 0.34819(11) 0.0319(4) Uani 1 1 d . . .
C15 C 0.19731(7) 0.5017(2) 0.34888(11) 0.0341(4) Uani 1 1 d . . .
H15A H 0.2154 0.4978 0.3104 0.041 Uiso 1 1 calc R . .
C16 C 0.20324(8) 0.3716(2) 0.40512(12) 0.0416(4) Uani 1 1 d . . .
H16A H 0.2247 0.2778 0.4043 0.050 Uiso 1 1 calc R . .
C17 C 0.17794(8) 0.3784(3) 0.46235(12) 0.0453(5) Uani 1 1 d . . .
H17A H 0.1822 0.2896 0.5013 0.054 Uiso 1 1 calc R . .
C18 C 0.14655(8) 0.5141(3) 0.46298(12) 0.0455(5) Uani 1 1 d . . .
H18A H 0.1295 0.5192 0.5029 0.055 Uiso 1 1 calc R . .
C19 C 0.13976(8) 0.6429(2) 0.40579(12) 0.0403(4) Uani 1 1 d . . .
H19A H 0.1176 0.7352 0.4060 0.048 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 0.0395(3) 0.0476(3) 0.0428(3) -0.0023(2) 0.0151(2) 0.0106(2)
S2 0.0630(4) 0.0360(3) 0.0701(4) -0.0051(2) 0.0339(3) 0.0095(2)
O1 0.0423(7) 0.0367(7) 0.0387(6) -0.0004(5) 0.0233(6) 0.0002(6)
O2 0.0497(8) 0.0401(7) 0.0578(8) 0.0021(6) 0.0358(7) -0.0020(6)
C1 0.0371(10) 0.0345(9) 0.0353(9) 0.0048(8) 0.0161(8) 0.0002(8)
C2 0.0378(10) 0.0404(10) 0.0419(10) 0.0022(8) 0.0129(8) -0.0007(8)
C3 0.0530(13) 0.0370(10) 0.0455(11) -0.0012(9) 0.0166(10) -0.0039(9)
C4 0.0590(13) 0.0334(10) 0.0559(12) 0.0021(9) 0.0300(11) 0.0036(9)
C5 0.0410(11) 0.0396(10) 0.0587(12) 0.0071(9) 0.0196(10) 0.0053(9)
C6 0.0361(10) 0.0407(10) 0.0432(10) 0.0019(8) 0.0117(8) 0.0000(8)
C7 0.0331(10) 0.0442(10) 0.0322(9) 0.0018(8) 0.0123(7) 0.0021(8)
C8 0.0368(11) 0.0630(14) 0.0593(13) -0.0078(11) 0.0210(10) -0.0021(10)
C9 0.0365(10) 0.0425(10) 0.0325(9) 0.0018(8) 0.0156(8) 0.0046(8)
C10 0.0428(11) 0.0277(9) 0.0420(10) 0.0033(7) 0.0212(9) 0.0032(8)
C11 0.0383(10) 0.0298(9) 0.0416(10) 0.0000(8) 0.0208(8) 0.0009(7)
C12 0.0449(11) 0.0356(10) 0.0421(10) 0.0051(8) 0.0236(9) 0.0056(8)
C13 0.0478(12) 0.0342(10) 0.0584(12) -0.0078(9) 0.0250(10) -0.0073(9)
C14 0.0311(9) 0.0320(9) 0.0319(8) -0.0014(7) 0.0120(7) -0.0021(7)
C15 0.0340(9) 0.0352(9) 0.0341(9) -0.0024(8) 0.0145(8) -0.0017(8)
C16 0.0408(11) 0.0354(10) 0.0434(10) 0.0013(8) 0.0114(9) 0.0010(8)
C17 0.0447(11) 0.0450(11) 0.0405(10) 0.0092(9) 0.0113(9) -0.0061(9)
C18 0.0446(11) 0.0596(13) 0.0363(10) 0.0024(9) 0.0203(9) -0.0059(10)
C19 0.0405(10) 0.0446(11) 0.0395(10) -0.0022(8) 0.0198(8) 0.0031(9)

_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 C12 1.729(2) . ?
S1 C9 1.7673(19) . ?
S2 C12 1.6255(19) . ?
O1 C10 1.369(2) . ?
O1 C9 1.398(2) . ?
O2 C10 1.196(2) . ?
C1 C2 1.394(3) . ?
C1 C6 1.394(3) . ?
C1 C7 1.489(2) . ?
C2 C3 1.383(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.377(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C9 1.333(3) . ?
C7 C8 1.508(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.532(3) . ?
C11 C13 1.532(2) . ?
C11 C12 1.534(3) . ?
C11 C14 1.544(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.384(2) . ?
C14 C15 1.393(2) . ?
C15 C16 1.383(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18A 0.9500 . ?
C19 H19A 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
C12 S1 C9 102.44(9) . . ?
C10 O1 C9 121.40(14) . . ?
C2 C1 C6 117.96(17) . . ?
C2 C1 C7 119.75(16) . . ?
C6 C1 C7 122.24(17) . . ?
C3 C2 C1 121.12(18) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C4 C3 C2 120.09(19) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 119.56(19) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C6 120.69(19) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 120.57(18) . . ?
C5 C6 H6A 119.7 . . ?
C1 C6 H6A 119.7 . . ?
C9 C7 C1 123.04(17) . . ?
C9 C7 C8 120.92(18) . . ?
C1 C7 C8 116.01(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 O1 120.18(16) . . ?
C7 C9 S1 123.21(15) . . ?
O1 C9 S1 115.42(13) . . ?
O2 C10 O1 117.24(16) . . ?
O2 C10 C11 124.56(17) . . ?
O1 C10 C11 118.18(15) . . ?
C13 C11 C10 109.04(15) . . ?
C13 C11 C12 111.85(15) . . ?
C10 C11 C12 108.96(15) . . ?
C13 C11 C14 108.67(15) . . ?
C10 C11 C14 108.57(14) . . ?
C12 C11 C14 109.70(14) . . ?
C11 C12 S2 125.37(15) . . ?
C11 C12 S1 116.67(13) . . ?
S2 C12 S1 117.92(11) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.76(16) . . ?
C19 C14 C11 120.74(16) . . ?
C15 C14 C11 120.19(15) . . ?
C16 C15 C14 120.59(17) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C17 C16 C15 119.87(18) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C18 C17 C16 119.97(18) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 120.26(18) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C18 C19 C14 120.54(18) . . ?
C18 C19 H19A 119.7 . . ?
C14 C19 H19A 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.2(3) . . . . ?
C7 C1 C2 C3 -177.81(17) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C7 C1 C6 C5 177.35(17) . . . . ?
C2 C1 C7 C9 -137.99(19) . . . . ?
C6 C1 C7 C9 44.5(3) . . . . ?
C2 C1 C7 C8 40.1(2) . . . . ?
C6 C1 C7 C8 -137.37(19) . . . . ?
C1 C7 C9 O1 6.5(3) . . . . ?
C8 C7 C9 O1 -171.48(16) . . . . ?
C1 C7 C9 S1 173.48(13) . . . . ?
C8 C7 C9 S1 -4.5(3) . . . . ?
C10 O1 C9 C7 -148.03(17) . . . . ?
C10 O1 C9 S1 44.03(19) . . . . ?
C12 S1 C9 C7 153.06(16) . . . . ?
C12 S1 C9 O1 -39.41(14) . . . . ?
C9 O1 C10 O2 -176.46(15) . . . . ?
C9 O1 C10 C11 5.3(2) . . . . ?
O2 C10 C11 C13 5.8(2) . . . . ?
O1 C10 C11 C13 -176.16(15) . . . . ?
O2 C10 C11 C12 128.11(19) . . . . ?
O1 C10 C11 C12 -53.8(2) . . . . ?
O2 C10 C11 C14 -112.46(19) . . . . ?
O1 C10 C11 C14 65.61(19) . . . . ?
C13 C11 C12 S2 -12.4(2) . . . . ?
C10 C11 C12 S2 -133.00(15) . . . . ?
C14 C11 C12 S2 108.28(17) . . . . ?
C13 C11 C12 S1 170.22(13) . . . . ?
C10 C11 C12 S1 49.60(18) . . . . ?
C14 C11 C12 S1 -69.13(17) . . . . ?
C9 S1 C12 C11 -7.26(16) . . . . ?
C9 S1 C12 S2 175.14(11) . . . . ?
C13 C11 C14 C19 86.6(2) . . . . ?
C10 C11 C14 C19 -154.95(17) . . . . ?
C12 C11 C14 C19 -36.0(2) . . . . ?
C13 C11 C14 C15 -86.91(19) . . . . ?
C10 C11 C14 C15 31.6(2) . . . . ?
C12 C11 C14 C15 150.53(16) . . . . ?
C19 C14 C15 C16 1.1(3) . . . . ?
C11 C14 C15 C16 174.67(16) . . . . ?
C14 C15 C16 C17 -1.3(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C18 C19 C14 -1.0(3) . . . . ?
C15 C14 C19 C18 0.1(3) . . . . ?
C11 C14 C19 C18 -173.48(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        68.18
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.041