#Supplementary Material (ESI) for Journal of Materials Chemistry
#This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'He Tian'
_publ_contact_author_email       tianhe@ecust.edu.cn

_publ_section_title              
;
High performance organic light-emitting diodes
based on tetra(methoxyl)-containing anthracene derivatives
as a hole transport and electron-blocking layer
;
loop_
_publ_author_name
'Zhen-Yuan Xia.'
'Jian-Hua Su.'
'Lei Wang.'
'Kok-Wai Cheah.'
'He Tian.'
;
C.H.Chen
;

# Attachment '- wy2046wm.cif'

data_wy2046wm
_database_code_depnum_ccdc_archive 'CCDC 774659'
#TrackingRef '- wy2046wm.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H38 O4'
_chemical_formula_weight         702.80

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.3331(11)
_cell_length_b                   10.1235(12)
_cell_length_c                   10.4203(12)
_cell_angle_alpha                70.577(2)
_cell_angle_beta                 74.534(2)
_cell_angle_gamma                88.290(2)
_cell_volume                     893.02(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5683
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             370
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8659
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Smart CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5683
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         28.33
_reflns_number_total             4078
_reflns_number_gt                3243
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0649P)^2^+0.3005P] 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         4078
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.1204
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
C1 C 1.05874(16) 0.39609(15) 0.23731(15) 0.0302(3) Uani 1 1 d . . .
H1A H 0.9601 0.4231 0.2386 0.036 Uiso 1 1 calc R . .
C2 C 1.17039(17) 0.43856(16) 0.10766(16) 0.0329(3) Uani 1 1 d . . .
H2A H 1.1474 0.4954 0.0236 0.039 Uiso 1 1 calc R . .
C3 C 1.31240(17) 0.39745(16) 0.10338(16) 0.0347(3) Uani 1 1 d . . .
H3A H 1.3866 0.4226 0.0154 0.042 Uiso 1 1 calc R . .
C4 C 1.34940(15) 0.31772(15) 0.22929(16) 0.0299(3) Uani 1 1 d . . .
C5 C 1.49527(17) 0.27388(18) 0.22799(19) 0.0405(4) Uani 1 1 d . . .
H5A H 1.5701 0.2968 0.1405 0.049 Uiso 1 1 calc R . .
C6 C 1.53019(18) 0.19990(19) 0.3491(2) 0.0434(4) Uani 1 1 d . . .
H6A H 1.6288 0.1718 0.3458 0.052 Uiso 1 1 calc R . .
C7 C 1.42112(17) 0.16462(17) 0.47932(18) 0.0371(4) Uani 1 1 d . . .
H7A H 1.4475 0.1151 0.5639 0.045 Uiso 1 1 calc R . .
C8 C 1.27716(16) 0.20049(15) 0.48657(16) 0.0316(3) Uani 1 1 d . . .
H8A H 1.2042 0.1734 0.5754 0.038 Uiso 1 1 calc R . .
C9 C 1.23643(15) 0.27869(15) 0.36068(15) 0.0278(3) Uani 1 1 d . . .
C10 C 1.08804(15) 0.31715(14) 0.36138(14) 0.0255(3) Uani 1 1 d . . .
C11 C 0.96287(15) 0.26206(15) 0.49424(15) 0.0263(3) Uani 1 1 d . . .
C12 C 0.86801(16) 0.15164(16) 0.50927(15) 0.0302(3) Uani 1 1 d . . .
H12A H 0.8830 0.1134 0.4352 0.036 Uiso 1 1 calc R . .
C13 C 0.75186(15) 0.09625(15) 0.63037(15) 0.0281(3) Uani 1 1 d . . .
H13A H 0.6886 0.0206 0.6381 0.034 Uiso 1 1 calc R . .
C14 C 0.72644(14) 0.14982(14) 0.74089(14) 0.0233(3) Uani 1 1 d . . .
C15 C 0.82032(16) 0.26080(16) 0.72651(15) 0.0312(3) Uani 1 1 d . . .
H15A H 0.8041 0.2998 0.8001 0.037 Uiso 1 1 calc R . .
C16 C 0.93825(17) 0.31561(16) 0.60512(16) 0.0327(3) Uani 1 1 d . . .
H16A H 1.0026 0.3903 0.5978 0.039 Uiso 1 1 calc R . .
C17 C 0.60934(14) 0.07684(14) 0.87504(14) 0.0234(3) Uani 1 1 d . . .
C18 C 0.46261(14) 0.11955(14) 0.89959(14) 0.0240(3) Uani 1 1 d . . .
C19 C 0.35206(14) 0.04134(14) 1.02551(14) 0.0240(3) Uani 1 1 d . . .
C20 C 0.20277(14) 0.08573(15) 1.04695(15) 0.0255(3) Uani 1 1 d . . .
H20A H 0.1285 0.0346 1.1301 0.031 Uiso 1 1 calc R . .
C21 C 0.16554(15) 0.19924(15) 0.95091(15) 0.0275(3) Uani 1 1 d . . .
C22 C 0.27652(15) 0.27987(15) 0.82632(15) 0.0282(3) Uani 1 1 d . . .
C23 C 0.41950(15) 0.24020(15) 0.80170(14) 0.0266(3) Uani 1 1 d . . .
H23A H 0.4919 0.2936 0.7181 0.032 Uiso 1 1 calc R . .
C24 C 0.33188(18) 0.48062(17) 0.61878(17) 0.0391(4) Uani 1 1 d . . .
H24A H 0.2830 0.5591 0.5664 0.059 Uiso 1 1 calc R . .
H24B H 0.3757 0.4251 0.5586 0.059 Uiso 1 1 calc R . .
H24C H 0.4105 0.5172 0.6466 0.059 Uiso 1 1 calc R . .
C25 C -0.08751(16) 0.17344(18) 1.08567(17) 0.0366(4) Uani 1 1 d . . .
H25A H -0.1819 0.2178 1.0827 0.055 Uiso 1 1 calc R . .
H25B H -0.0602 0.1745 1.1699 0.055 Uiso 1 1 calc R . .
H25C H -0.0986 0.0762 1.0893 0.055 Uiso 1 1 calc R . .
O1 O 0.22519(12) 0.39438(11) 0.74178(11) 0.0371(3) Uani 1 1 d . . .
O2 O 0.02633(11) 0.24879(12) 0.96211(11) 0.0347(3) Uani 1 1 d . . .

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
C1 0.0279(7) 0.0308(7) 0.0283(7) -0.0091(6) -0.0029(6) 0.0009(6)
C2 0.0367(8) 0.0312(8) 0.0249(7) -0.0058(6) -0.0032(6) -0.0015(6)
C3 0.0321(8) 0.0354(8) 0.0292(8) -0.0106(6) 0.0041(6) -0.0058(6)
C4 0.0235(7) 0.0289(7) 0.0331(8) -0.0118(6) 0.0010(6) -0.0031(5)
C5 0.0248(7) 0.0449(9) 0.0473(10) -0.0177(8) 0.0004(7) 0.0018(6)
C6 0.0272(8) 0.0456(10) 0.0597(11) -0.0218(8) -0.0107(7) 0.0060(7)
C7 0.0355(8) 0.0359(8) 0.0457(9) -0.0169(7) -0.0169(7) 0.0074(6)
C8 0.0310(7) 0.0300(7) 0.0335(8) -0.0121(6) -0.0068(6) 0.0037(6)
C9 0.0246(7) 0.0263(7) 0.0306(7) -0.0118(6) -0.0013(6) -0.0010(5)
C10 0.0248(6) 0.0248(7) 0.0240(7) -0.0088(5) -0.0009(5) -0.0004(5)
C11 0.0218(6) 0.0273(7) 0.0252(7) -0.0072(5) -0.0013(5) 0.0019(5)
C12 0.0281(7) 0.0353(8) 0.0259(7) -0.0152(6) 0.0010(6) -0.0018(6)
C13 0.0238(6) 0.0305(7) 0.0280(7) -0.0116(6) -0.0008(5) -0.0043(5)
C14 0.0197(6) 0.0244(6) 0.0214(6) -0.0056(5) -0.0013(5) 0.0028(5)
C15 0.0339(7) 0.0316(7) 0.0262(7) -0.0141(6) 0.0010(6) -0.0032(6)
C16 0.0318(7) 0.0297(7) 0.0330(8) -0.0134(6) 0.0017(6) -0.0080(6)
C17 0.0207(6) 0.0251(7) 0.0216(6) -0.0089(5) -0.0001(5) 0.0002(5)
C18 0.0225(6) 0.0255(7) 0.0224(7) -0.0094(5) -0.0021(5) 0.0022(5)
C19 0.0211(6) 0.0269(7) 0.0225(6) -0.0100(5) -0.0017(5) 0.0023(5)
C20 0.0206(6) 0.0289(7) 0.0238(7) -0.0092(5) -0.0001(5) 0.0011(5)
C21 0.0204(6) 0.0321(7) 0.0287(7) -0.0121(6) -0.0026(5) 0.0047(5)
C22 0.0276(7) 0.0282(7) 0.0260(7) -0.0079(6) -0.0045(6) 0.0054(5)
C23 0.0243(7) 0.0283(7) 0.0221(7) -0.0066(5) -0.0003(5) 0.0023(5)
C24 0.0374(8) 0.0318(8) 0.0343(8) -0.0010(6) -0.0005(7) 0.0056(6)
C25 0.0221(7) 0.0441(9) 0.0371(9) -0.0114(7) -0.0003(6) 0.0046(6)
O1 0.0303(5) 0.0351(6) 0.0323(6) 0.0000(4) -0.0018(4) 0.0103(4)
O2 0.0221(5) 0.0417(6) 0.0324(6) -0.0071(5) -0.0022(4) 0.0094(4)

_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
C1 C10 1.369(2) . ?
C1 C2 1.409(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.371(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.419(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.417(2) . ?
C4 C9 1.4274(19) . ?
C5 C6 1.355(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.403(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.370(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.432(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.4262(19) . ?
C10 C11 1.5017(18) . ?
C11 C12 1.388(2) . ?
C11 C16 1.396(2) . ?
C12 C13 1.3850(19) . ?
C12 H12A 0.9500 . ?
C13 C14 1.3924(19) . ?
C13 H13A 0.9500 . ?
C14 C15 1.3888(19) . ?
C14 C17 1.4970(17) . ?
C15 C16 1.395(2) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.4068(18) . ?
C17 C19 1.4084(19) 2_657 ?
C18 C19 1.4314(18) . ?
C18 C23 1.4336(19) . ?
C19 C17 1.4084(19) 2_657 ?
C19 C20 1.4341(18) . ?
C20 C21 1.3563(19) . ?
C20 H20A 0.9500 . ?
C21 O2 1.3684(16) . ?
C21 C22 1.433(2) . ?
C22 C23 1.3644(19) . ?
C22 O1 1.3646(17) . ?
C23 H23A 0.9500 . ?
C24 O1 1.4225(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O2 1.4262(18) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
C10 C1 C2 122.00(14) . . ?
C10 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 119.70(14) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 120.55(13) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 121.76(14) . . ?
C5 C4 C9 118.98(14) . . ?
C3 C4 C9 119.26(13) . . ?
C6 C5 C4 121.32(15) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 120.16(15) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C8 C7 C6 121.07(15) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C9 120.21(14) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 C4 119.06(13) . . ?
C10 C9 C8 122.73(13) . . ?
C4 C9 C8 118.20(13) . . ?
C1 C10 C9 119.32(13) . . ?
C1 C10 C11 120.07(12) . . ?
C9 C10 C11 120.42(12) . . ?
C12 C11 C16 118.07(13) . . ?
C12 C11 C10 118.95(12) . . ?
C16 C11 C10 122.98(13) . . ?
C13 C12 C11 121.13(13) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C12 C13 C14 120.99(13) . . ?
C12 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
C15 C14 C13 118.30(12) . . ?
C15 C14 C17 122.72(12) . . ?
C13 C14 C17 118.70(12) . . ?
C14 C15 C16 120.69(13) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C15 C16 C11 120.81(13) . . ?
C15 C16 H16A 119.6 . . ?
C11 C16 H16A 119.6 . . ?
C18 C17 C19 120.26(12) . 2_657 ?
C18 C17 C14 121.61(12) . . ?
C19 C17 C14 118.05(11) 2_657 . ?
C17 C18 C19 119.68(12) . . ?
C17 C18 C23 121.89(12) . . ?
C19 C18 C23 118.43(12) . . ?
C17 C19 C18 120.06(11) 2_657 . ?
C17 C19 C20 121.35(12) 2_657 . ?
C18 C19 C20 118.59(12) . . ?
C21 C20 C19 121.34(13) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C20 C21 O2 125.40(13) . . ?
C20 C21 C22 120.30(12) . . ?
O2 C21 C22 114.30(12) . . ?
C23 C22 O1 125.79(13) . . ?
C23 C22 C21 120.03(12) . . ?
O1 C22 C21 114.18(12) . . ?
C22 C23 C18 121.28(12) . . ?
C22 C23 H23A 119.4 . . ?
C18 C23 H23A 119.4 . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 O1 C24 116.50(11) . . ?
C21 O2 C25 116.40(11) . . ?

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
C10 C1 C2 C3 1.7(2) . . . . ?
C1 C2 C3 C4 -2.8(2) . . . . ?
C2 C3 C4 C5 -179.97(14) . . . . ?
C2 C3 C4 C9 1.0(2) . . . . ?
C3 C4 C5 C6 178.81(16) . . . . ?
C9 C4 C5 C6 -2.1(2) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 1.8(3) . . . . ?
C6 C7 C8 C9 -1.8(2) . . . . ?
C5 C4 C9 C10 -177.13(13) . . . . ?
C3 C4 C9 C10 2.0(2) . . . . ?
C5 C4 C9 C8 2.1(2) . . . . ?
C3 C4 C9 C8 -178.86(13) . . . . ?
C7 C8 C9 C10 179.02(14) . . . . ?
C7 C8 C9 C4 -0.1(2) . . . . ?
C2 C1 C10 C9 1.3(2) . . . . ?
C2 C1 C10 C11 -173.79(13) . . . . ?
C4 C9 C10 C1 -3.0(2) . . . . ?
C8 C9 C10 C1 177.80(13) . . . . ?
C4 C9 C10 C11 172.01(12) . . . . ?
C8 C9 C10 C11 -7.1(2) . . . . ?
C1 C10 C11 C12 73.40(18) . . . . ?
C9 C10 C11 C12 -101.62(16) . . . . ?
C1 C10 C11 C16 -107.51(17) . . . . ?
C9 C10 C11 C16 77.47(18) . . . . ?
C16 C11 C12 C13 0.2(2) . . . . ?
C10 C11 C12 C13 179.36(13) . . . . ?
C11 C12 C13 C14 0.1(2) . . . . ?
C12 C13 C14 C15 0.2(2) . . . . ?
C12 C13 C14 C17 -173.88(12) . . . . ?
C13 C14 C15 C16 -0.9(2) . . . . ?
C17 C14 C15 C16 172.95(13) . . . . ?
C14 C15 C16 C11 1.3(2) . . . . ?
C12 C11 C16 C15 -0.9(2) . . . . ?
C10 C11 C16 C15 180.00(13) . . . . ?
C15 C14 C17 C18 91.84(17) . . . . ?
C13 C14 C17 C18 -94.34(16) . . . . ?
C15 C14 C17 C19 -91.23(16) . . . 2_657 ?
C13 C14 C17 C19 82.60(16) . . . 2_657 ?
C19 C17 C18 C19 -0.7(2) 2_657 . . . ?
C14 C17 C18 C19 176.15(12) . . . . ?
C19 C17 C18 C23 179.25(12) 2_657 . . . ?
C14 C17 C18 C23 -3.9(2) . . . . ?
C17 C18 C19 C17 0.7(2) . . . 2_657 ?
C23 C18 C19 C17 -179.25(12) . . . 2_657 ?
C17 C18 C19 C20 -179.01(12) . . . . ?
C23 C18 C19 C20 1.02(19) . . . . ?
C17 C19 C20 C21 -179.76(13) 2_657 . . . ?
C18 C19 C20 C21 0.0(2) . . . . ?
C19 C20 C21 O2 179.69(13) . . . . ?
C19 C20 C21 C22 -1.5(2) . . . . ?
C20 C21 C22 C23 2.0(2) . . . . ?
O2 C21 C22 C23 -179.06(13) . . . . ?
C20 C21 C22 O1 -177.44(13) . . . . ?
O2 C21 C22 O1 1.54(18) . . . . ?
O1 C22 C23 C18 178.37(13) . . . . ?
C21 C22 C23 C18 -1.0(2) . . . . ?
C17 C18 C23 C22 179.51(13) . . . . ?
C19 C18 C23 C22 -0.5(2) . . . . ?
C23 C22 O1 C24 -1.2(2) . . . . ?
C21 C22 O1 C24 178.12(13) . . . . ?
C20 C21 O2 C25 0.0(2) . . . . ?
C22 C21 O2 C25 -178.93(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.918
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.918
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.053

# Attachment '- wy2048wm.cif'

data_wy2048wm
_database_code_depnum_ccdc_archive 'CCDC 774660'
#TrackingRef '- wy2048wm.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H38 O4'
_chemical_formula_weight         534.66

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'
O O 0.0106 0.0060 '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                   8.187(2)
_cell_length_b                   21.305(6)
_cell_length_c                   8.621(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.215(6)
_cell_angle_gamma                90.00
_cell_volume                     1501.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5753
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8251
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'Smart CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5753
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0870
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2511
_reflns_number_gt                1426
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1224P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.033(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2511
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.2130
_refine_ls_wR_factor_gt          0.1797
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_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
C1 C -0.1083(4) 0.41157(13) 0.2292(3) 0.0309(8) Uani 1 1 d . . .
C2 C -0.0048(4) 0.40913(15) 0.3646(4) 0.0388(9) Uani 1 1 d . . .
C3 C -0.0452(5) 0.37012(18) 0.4856(4) 0.0491(10) Uani 1 1 d . . .
H3A H 0.0251 0.3689 0.5771 0.059 Uiso 1 1 calc R . .
C4 C -0.1800(6) 0.33401(16) 0.4783(4) 0.0500(11) Uani 1 1 d . . .
C5 C -0.2821(5) 0.33689(15) 0.3460(4) 0.0479(10) Uani 1 1 d . . .
H5A H -0.3786 0.3120 0.3399 0.057 Uiso 1 1 calc R . .
C6 C -0.2479(4) 0.37542(15) 0.2201(4) 0.0369(8) Uani 1 1 d . . .
C7 C 0.1499(5) 0.4474(2) 0.3816(5) 0.0669(12) Uani 1 1 d . . .
H7A H 0.2047 0.4394 0.4837 0.100 Uiso 1 1 calc R . .
H7B H 0.1228 0.4921 0.3723 0.100 Uiso 1 1 calc R . .
H7C H 0.2227 0.4356 0.3000 0.100 Uiso 1 1 calc R . .
C8 C -0.2210(8) 0.2909(2) 0.6100(5) 0.097(2) Uani 1 1 d . . .
H8A H -0.1368 0.2948 0.6949 0.146 Uiso 1 1 calc R . .
H8B H -0.2251 0.2474 0.5728 0.146 Uiso 1 1 calc R . .
H8C H -0.3276 0.3026 0.6477 0.146 Uiso 1 1 calc R . .
C9 C -0.3638(6) 0.3783(2) 0.0770(5) 0.0731(14) Uani 1 1 d . . .
H9A H -0.3208 0.4077 0.0018 0.110 Uiso 1 1 calc R . .
H9B H -0.4715 0.3927 0.1064 0.110 Uiso 1 1 calc R . .
H9C H -0.3741 0.3365 0.0302 0.110 Uiso 1 1 calc R . .
C10 C -0.0606(5) 0.45536(15) 0.1039(4) 0.0419(9) Uani 1 1 d . . .
C11 C 0.0596(4) 0.43741(14) 0.0019(3) 0.0308(8) Uani 1 1 d . . .
C12 C 0.1235(4) 0.37513(14) -0.0031(4) 0.0373(8) Uani 1 1 d . . .
H12A H 0.0809 0.3441 0.0628 0.045 Uiso 1 1 calc R . .
C13 C 0.2421(4) 0.35852(14) -0.0978(4) 0.0334(8) Uani 1 1 d . . .
C14 C 0.3133(4) 0.40574(15) -0.1913(3) 0.0327(8) Uani 1 1 d . . .
C15 C 0.2526(4) 0.46464(15) -0.1927(4) 0.0389(9) Uani 1 1 d . . .
H15A H 0.2972 0.4949 -0.2594 0.047 Uiso 1 1 calc R . .
C16 C 0.1247(4) 0.48307(14) -0.0985(3) 0.0321(8) Uani 1 1 d . . .
C17 C 0.2435(6) 0.25211(17) -0.0178(6) 0.0791(16) Uani 1 1 d . . .
H17A H 0.2993 0.2124 -0.0368 0.119 Uiso 1 1 calc R . .
H17B H 0.1261 0.2474 -0.0439 0.119 Uiso 1 1 calc R . .
H17C H 0.2607 0.2635 0.0920 0.119 Uiso 1 1 calc R . .
C18 C 0.5402(5) 0.43374(17) -0.3364(5) 0.0563(11) Uani 1 1 d . . .
H18A H 0.6276 0.4146 -0.3934 0.084 Uiso 1 1 calc R . .
H18B H 0.5884 0.4594 -0.2514 0.084 Uiso 1 1 calc R . .
H18C H 0.4723 0.4602 -0.4071 0.084 Uiso 1 1 calc R . .
O1 O 0.3083(3) 0.30027(10) -0.1122(3) 0.0427(7) Uani 1 1 d . . .
O2 O 0.4408(3) 0.38532(10) -0.2740(2) 0.0422(7) Uani 1 1 d . . .

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
C1 0.0330(19) 0.0264(16) 0.0343(17) 0.0051(13) 0.0100(15) 0.0005(15)
C2 0.039(2) 0.0350(18) 0.0423(19) -0.0054(14) 0.0058(16) 0.0055(15)
C3 0.062(3) 0.053(2) 0.0328(18) 0.0036(16) 0.0054(18) 0.027(2)
C4 0.076(3) 0.034(2) 0.043(2) 0.0109(16) 0.029(2) 0.018(2)
C5 0.053(2) 0.0320(19) 0.061(2) -0.0050(16) 0.030(2) -0.0078(17)
C6 0.038(2) 0.0351(19) 0.0383(18) -0.0010(14) 0.0063(16) -0.0050(16)
C7 0.047(3) 0.078(3) 0.075(3) -0.013(2) 0.001(2) -0.011(2)
C8 0.153(6) 0.070(3) 0.076(3) 0.040(3) 0.067(3) 0.040(3)
C9 0.058(3) 0.089(3) 0.070(3) -0.010(2) -0.015(2) -0.007(3)
C10 0.051(2) 0.0297(18) 0.047(2) 0.0110(15) 0.0196(18) 0.0077(17)
C11 0.0300(19) 0.0304(17) 0.0323(17) 0.0024(13) 0.0033(14) 0.0028(14)
C12 0.039(2) 0.0284(18) 0.0457(19) 0.0075(14) 0.0112(16) -0.0017(15)
C13 0.038(2) 0.0233(16) 0.0390(18) -0.0015(13) 0.0023(16) -0.0014(14)
C14 0.035(2) 0.0346(18) 0.0293(16) 0.0002(13) 0.0065(15) -0.0002(15)
C15 0.049(2) 0.0312(18) 0.0380(18) 0.0090(14) 0.0164(17) -0.0012(16)
C16 0.037(2) 0.0303(17) 0.0289(16) 0.0033(12) 0.0044(15) 0.0015(15)
C17 0.091(4) 0.030(2) 0.122(4) 0.023(2) 0.060(3) 0.010(2)
C18 0.053(3) 0.045(2) 0.074(3) 0.0127(19) 0.038(2) 0.0051(19)
O1 0.0461(16) 0.0256(12) 0.0582(15) 0.0036(10) 0.0172(12) 0.0021(11)
O2 0.0473(15) 0.0333(13) 0.0479(14) 0.0025(10) 0.0212(12) 0.0052(11)

_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
C1 C6 1.377(5) . ?
C1 C2 1.404(4) . ?
C1 C10 1.496(4) . ?
C2 C3 1.389(5) . ?
C2 C7 1.506(5) . ?
C3 C4 1.344(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.377(5) . ?
C4 C8 1.512(5) . ?
C5 C6 1.401(5) . ?
C5 H5A 0.9500 . ?
C6 C9 1.515(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.409(5) . ?
C10 C16 1.413(4) 3_565 ?
C11 C16 1.425(4) . ?
C11 C12 1.428(4) . ?
C12 C13 1.350(5) . ?
C12 H12A 0.9500 . ?
C13 O1 1.363(4) . ?
C13 C14 1.433(4) . ?
C14 C15 1.350(4) . ?
C14 O2 1.368(4) . ?
C15 C16 1.416(5) . ?
C15 H15A 0.9500 . ?
C16 C10 1.413(4) 3_565 ?
C17 O1 1.430(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O2 1.437(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
C6 C1 C2 119.1(3) . . ?
C6 C1 C10 123.9(3) . . ?
C2 C1 C10 117.0(3) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 C7 119.0(3) . . ?
C1 C2 C7 121.7(3) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C8 121.9(4) . . ?
C5 C4 C8 119.9(4) . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C1 C6 C5 119.0(3) . . ?
C1 C6 C9 120.2(3) . . ?
C5 C6 C9 120.8(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C16 120.2(3) . 3_565 ?
C11 C10 C1 120.1(3) . . ?
C16 C10 C1 119.5(3) 3_565 . ?
C10 C11 C16 119.5(3) . . ?
C10 C11 C12 122.7(3) . . ?
C16 C11 C12 117.8(3) . . ?
C13 C12 C11 122.6(3) . . ?
C13 C12 H12A 118.7 . . ?
C11 C12 H12A 118.7 . . ?
C12 C13 O1 126.6(3) . . ?
C12 C13 C14 119.0(3) . . ?
O1 C13 C14 114.3(3) . . ?
C15 C14 O2 125.6(3) . . ?
C15 C14 C13 119.8(3) . . ?
O2 C14 C13 114.6(3) . . ?
C14 C15 C16 122.4(3) . . ?
C14 C15 H15A 118.8 . . ?
C16 C15 H15A 118.8 . . ?
C10 C16 C15 121.6(3) 3_565 . ?
C10 C16 C11 120.2(3) 3_565 . ?
C15 C16 C11 118.2(3) . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 O1 C17 116.1(3) . . ?
C14 O2 C18 115.6(3) . . ?

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 0.3(5) . . . . ?
C10 C1 C2 C3 178.8(3) . . . . ?
C6 C1 C2 C7 179.9(3) . . . . ?
C10 C1 C2 C7 -1.7(5) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C7 C2 C3 C4 -179.2(4) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C2 C3 C4 C8 178.9(3) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C8 C4 C5 C6 -179.0(3) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C10 C1 C6 C5 -178.7(3) . . . . ?
C2 C1 C6 C9 178.5(3) . . . . ?
C10 C1 C6 C9 0.2(5) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C4 C5 C6 C9 -179.1(4) . . . . ?
C6 C1 C10 C11 -101.2(4) . . . . ?
C2 C1 C10 C11 80.4(4) . . . . ?
C6 C1 C10 C16 85.0(4) . . . 3_565 ?
C2 C1 C10 C16 -93.3(4) . . . 3_565 ?
C16 C10 C11 C16 4.7(5) 3_565 . . . ?
C1 C10 C11 C16 -169.0(3) . . . . ?
C16 C10 C11 C12 -177.0(3) 3_565 . . . ?
C1 C10 C11 C12 9.3(5) . . . . ?
C10 C11 C12 C13 -178.0(3) . . . . ?
C16 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 O1 -178.9(3) . . . . ?
C11 C12 C13 C14 3.4(5) . . . . ?
C12 C13 C14 C15 -5.2(5) . . . . ?
O1 C13 C14 C15 176.8(3) . . . . ?
C12 C13 C14 O2 175.1(3) . . . . ?
O1 C13 C14 O2 -2.9(4) . . . . ?
O2 C14 C15 C16 -177.1(3) . . . . ?
C13 C14 C15 C16 3.3(5) . . . . ?
C14 C15 C16 C10 -178.7(3) . . . 3_565 ?
C14 C15 C16 C11 0.5(5) . . . . ?
C10 C11 C16 C10 -4.7(5) . . . 3_565 ?
C12 C11 C16 C10 176.9(3) . . . 3_565 ?
C10 C11 C16 C15 176.1(3) . . . . ?
C12 C11 C16 C15 -2.3(4) . . . . ?
C12 C13 O1 C17 0.6(5) . . . . ?
C14 C13 O1 C17 178.5(3) . . . . ?
C15 C14 O2 C18 15.5(5) . . . . ?
C13 C14 O2 C18 -164.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.945
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.945
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.063