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


data_global
_journal_name_full               'RSC Advances'
_journal_coden_cambridge         1500
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       yaoz@sioc.ac.cn
_publ_contact_author_name        'Zhu-Jun Yao'
loop_
_publ_author_name
'Hao Zhang'
'Wei-Chen Cui'
'Zhi-Long Hu'
'Shu-Yan Yu'
'Shaozhong Wang'
'Zhu-Jun Yao'

data_cd29157
_database_code_depnum_ccdc_archive 'CCDC 853872'
#TrackingRef '- Cmpd 2b.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H22 O3'
_chemical_formula_weight         430.48

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                   13.7895(14)
_cell_length_b                   16.0801(16)
_cell_length_c                   9.8741(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.502(2)
_cell_angle_gamma                90.00
_cell_volume                     2145.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2430
_cell_measurement_theta_min      4.913
_cell_measurement_theta_max      44.539

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.403
_exptl_crystal_size_min          0.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7523
_exptl_absorpt_correction_T_max  1.0000
_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            12516
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4679
_reflns_number_gt                2740
_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^)+(0.0429P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4679
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_restrained_S_all      0.876
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.25390(9) 0.04402(7) 0.39666(12) 0.0446(3) Uani 1 1 d . . .
O2 O 0.40934(10) 0.19159(8) 0.59218(17) 0.0725(5) Uani 1 1 d . . .
O3 O 0.10151(11) -0.09987(10) 0.21786(15) 0.0836(5) Uani 1 1 d . . .
C1 C 0.20707(13) 0.06148(10) 0.50977(18) 0.0414(4) Uani 1 1 d . . .
H1 H 0.1586 0.1059 0.4815 0.050 Uiso 1 1 calc R . .
C2 C 0.28649(12) 0.09420(9) 0.62929(18) 0.0402(4) Uani 1 1 d . . .
H2 H 0.2566 0.0989 0.7111 0.048 Uiso 1 1 calc R . .
C3 C 0.36930(12) 0.03131(10) 0.66070(18) 0.0402(4) Uani 1 1 d . . .
C4 C 0.43592(14) 0.03192(11) 0.78608(19) 0.0483(5) Uani 1 1 d . . .
H4 H 0.4290 0.0713 0.8525 0.058 Uiso 1 1 calc R . .
C5 C 0.51216(15) -0.02468(12) 0.8140(2) 0.0545(5) Uani 1 1 d . . .
H5 H 0.5568 -0.0229 0.8981 0.065 Uiso 1 1 calc R . .
C6 C 0.52225(14) -0.08374(11) 0.7175(2) 0.0529(5) Uani 1 1 d . . .
H6 H 0.5729 -0.1227 0.7366 0.063 Uiso 1 1 calc R . .
C7 C 0.45706(13) -0.08504(10) 0.5924(2) 0.0457(5) Uani 1 1 d . . .
H7 H 0.4646 -0.1247 0.5267 0.055 Uiso 1 1 calc R . .
C8 C 0.38018(12) -0.02805(10) 0.56259(18) 0.0392(4) Uani 1 1 d . . .
C9 C 0.31188(13) -0.02991(10) 0.42303(18) 0.0411(4) Uani 1 1 d . . .
H9 H 0.3523 -0.0348 0.3522 0.049 Uiso 1 1 calc R . .
C10 C 0.23968(12) -0.10375(10) 0.40717(18) 0.0417(4) Uani 1 1 d . . .
H10 H 0.2779 -0.1544 0.4354 0.050 Uiso 1 1 calc R . .
C11 C 0.16799(12) -0.09186(10) 0.50152(18) 0.0416(4) Uani 1 1 d . . .
C12 C 0.11659(14) -0.15848(11) 0.5424(2) 0.0506(5) Uani 1 1 d . . .
H12 H 0.1259 -0.2114 0.5091 0.061 Uiso 1 1 calc R . .
C13 C 0.05262(14) -0.14811(12) 0.6303(2) 0.0564(5) Uani 1 1 d . . .
H13 H 0.0191 -0.1937 0.6564 0.068 Uiso 1 1 calc R . .
C14 C 0.03770(14) -0.06934(12) 0.6807(2) 0.0527(5) Uani 1 1 d . . .
H14 H -0.0058 -0.0616 0.7404 0.063 Uiso 1 1 calc R . .
C15 C 0.08844(13) -0.00301(11) 0.64070(19) 0.0464(5) Uani 1 1 d . . .
H15 H 0.0787 0.0497 0.6743 0.056 Uiso 1 1 calc R . .
C16 C 0.15334(12) -0.01259(10) 0.55231(18) 0.0390(4) Uani 1 1 d . . .
C17 C 0.32367(14) 0.18027(11) 0.5986(2) 0.0466(5) Uani 1 1 d . . .
C18 C 0.25235(13) 0.25104(10) 0.57456(19) 0.0444(5) Uani 1 1 d . . .
C19 C 0.16111(15) 0.24988(12) 0.6119(2) 0.0628(6) Uani 1 1 d . . .
H19 H 0.1421 0.2033 0.6560 0.075 Uiso 1 1 calc R . .
C20 C 0.09768(17) 0.31705(13) 0.5847(3) 0.0776(7) Uani 1 1 d . . .
H20 H 0.0353 0.3147 0.6070 0.093 Uiso 1 1 calc R . .
C21 C 0.12711(18) 0.38705(14) 0.5249(2) 0.0748(7) Uani 1 1 d . . .
H21 H 0.0852 0.4328 0.5082 0.090 Uiso 1 1 calc R . .
C22 C 0.21832(18) 0.38954(13) 0.4897(2) 0.0679(6) Uani 1 1 d . . .
H22 H 0.2382 0.4371 0.4491 0.081 Uiso 1 1 calc R . .
C23 C 0.28026(15) 0.32220(11) 0.5140(2) 0.0547(5) Uani 1 1 d . . .
H23 H 0.3419 0.3245 0.4894 0.066 Uiso 1 1 calc R . .
C24 C 0.18916(15) -0.11292(11) 0.2547(2) 0.0503(5) Uani 1 1 d . . .
C25 C 0.25114(14) -0.13437(10) 0.15282(19) 0.0460(5) Uani 1 1 d . . .
C26 C 0.34365(15) -0.17099(11) 0.1884(2) 0.0537(5) Uani 1 1 d . . .
H26 H 0.3693 -0.1834 0.2806 0.064 Uiso 1 1 calc R . .
C27 C 0.39836(17) -0.18931(11) 0.0900(2) 0.0627(6) Uani 1 1 d . . .
H27 H 0.4597 -0.2149 0.1156 0.075 Uiso 1 1 calc R . .
C28 C 0.3623(2) -0.16972(13) -0.0459(3) 0.0713(7) Uani 1 1 d . . .
H28 H 0.3998 -0.1809 -0.1123 0.086 Uiso 1 1 calc R . .
C29 C 0.2702(2) -0.13344(14) -0.0838(2) 0.0712(7) Uani 1 1 d . . .
H29 H 0.2456 -0.1202 -0.1760 0.085 Uiso 1 1 calc R . .
C30 C 0.21470(16) -0.11683(12) 0.0138(2) 0.0593(6) Uani 1 1 d . . .
H30 H 0.1521 -0.0936 -0.0131 0.071 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0526(8) 0.0365(7) 0.0434(8) 0.0044(5) 0.0069(6) 0.0030(6)
O2 0.0524(9) 0.0433(8) 0.1260(14) 0.0060(8) 0.0275(9) 0.0001(7)
O3 0.0554(10) 0.1214(13) 0.0653(10) -0.0186(9) -0.0089(8) 0.0163(9)
C1 0.0426(10) 0.0313(9) 0.0493(12) 0.0012(8) 0.0070(9) 0.0064(8)
C2 0.0431(10) 0.0339(9) 0.0446(11) -0.0027(8) 0.0106(8) 0.0007(8)
C3 0.0425(10) 0.0339(9) 0.0435(11) 0.0014(8) 0.0070(9) -0.0032(8)
C4 0.0522(12) 0.0452(10) 0.0449(12) -0.0040(8) 0.0031(9) -0.0022(9)
C5 0.0510(12) 0.0586(12) 0.0489(12) 0.0049(10) -0.0023(10) 0.0004(10)
C6 0.0441(11) 0.0473(11) 0.0640(14) 0.0092(10) 0.0027(10) 0.0070(9)
C7 0.0436(11) 0.0396(10) 0.0539(12) -0.0036(8) 0.0097(9) 0.0009(9)
C8 0.0365(10) 0.0336(9) 0.0466(11) 0.0013(8) 0.0063(8) -0.0016(8)
C9 0.0433(10) 0.0366(9) 0.0439(11) -0.0013(8) 0.0097(9) 0.0031(8)
C10 0.0436(10) 0.0342(9) 0.0435(11) -0.0022(8) 0.0000(9) 0.0027(8)
C11 0.0396(10) 0.0375(10) 0.0443(11) 0.0004(8) 0.0002(8) 0.0004(8)
C12 0.0548(12) 0.0400(10) 0.0553(13) -0.0019(9) 0.0065(10) -0.0043(9)
C13 0.0568(13) 0.0504(12) 0.0613(14) 0.0072(10) 0.0104(11) -0.0128(10)
C14 0.0473(12) 0.0599(13) 0.0517(12) 0.0058(10) 0.0115(10) -0.0019(10)
C15 0.0445(11) 0.0417(10) 0.0508(12) -0.0002(9) 0.0043(9) 0.0030(9)
C16 0.0349(10) 0.0388(10) 0.0409(10) 0.0006(8) 0.0018(8) 0.0018(8)
C17 0.0456(11) 0.0381(10) 0.0578(13) -0.0049(8) 0.0143(10) -0.0025(9)
C18 0.0503(11) 0.0323(9) 0.0507(12) -0.0054(8) 0.0101(9) -0.0003(9)
C19 0.0671(14) 0.0381(11) 0.0897(17) -0.0034(10) 0.0310(12) 0.0038(10)
C20 0.0671(15) 0.0503(13) 0.123(2) -0.0108(13) 0.0370(15) 0.0101(12)
C21 0.0841(18) 0.0487(13) 0.0924(18) 0.0011(12) 0.0197(15) 0.0240(12)
C22 0.0850(17) 0.0436(12) 0.0770(16) 0.0109(10) 0.0207(13) 0.0094(12)
C23 0.0598(13) 0.0448(11) 0.0609(14) 0.0020(9) 0.0159(11) 0.0016(10)
C24 0.0526(13) 0.0423(10) 0.0515(12) -0.0053(9) -0.0008(10) 0.0021(9)
C25 0.0603(12) 0.0317(9) 0.0429(11) -0.0058(8) 0.0030(10) -0.0054(9)
C26 0.0694(14) 0.0407(10) 0.0489(13) -0.0034(9) 0.0067(11) 0.0037(10)
C27 0.0766(15) 0.0423(11) 0.0717(17) -0.0129(11) 0.0210(13) -0.0026(11)
C28 0.103(2) 0.0541(13) 0.0649(17) -0.0208(11) 0.0374(15) -0.0260(14)
C29 0.102(2) 0.0620(14) 0.0463(14) -0.0038(11) 0.0079(14) -0.0180(14)
C30 0.0740(15) 0.0492(11) 0.0482(13) -0.0042(10) -0.0034(11) -0.0087(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
O1 C1 1.425(2) . ?
O1 C9 1.4274(18) . ?
O2 C17 1.209(2) . ?
O3 C24 1.209(2) . ?
C1 C16 1.506(2) . ?
C1 C2 1.534(2) . ?
C1 H1 0.9800 . ?
C2 C3 1.510(2) . ?
C2 C17 1.527(2) . ?
C2 H2 0.9800 . ?
C3 C4 1.387(2) . ?
C3 C8 1.389(2) . ?
C4 C5 1.376(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.506(2) . ?
C9 C10 1.537(2) . ?
C9 H9 0.9800 . ?
C10 C11 1.500(2) . ?
C10 C24 1.534(2) . ?
C10 H10 0.9800 . ?
C11 C12 1.388(2) . ?
C11 C16 1.399(2) . ?
C12 C13 1.366(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(2) . ?
C15 H15 0.9300 . ?
C17 C18 1.492(2) . ?
C18 C19 1.380(3) . ?
C18 C23 1.381(2) . ?
C19 C20 1.382(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.485(3) . ?
C25 C26 1.385(3) . ?
C25 C30 1.393(2) . ?
C26 C27 1.376(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.371(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C9 110.25(12) . . ?
O1 C1 C16 112.82(13) . . ?
O1 C1 C2 107.75(14) . . ?
C16 C1 C2 111.85(14) . . ?
O1 C1 H1 108.1 . . ?
C16 C1 H1 108.1 . . ?
C2 C1 H1 108.1 . . ?
C3 C2 C17 112.18(14) . . ?
C3 C2 C1 108.84(13) . . ?
C17 C2 C1 111.98(14) . . ?
C3 C2 H2 107.9 . . ?
C17 C2 H2 107.9 . . ?
C1 C2 H2 107.9 . . ?
C4 C3 C8 118.88(16) . . ?
C4 C3 C2 121.17(15) . . ?
C8 C3 C2 119.94(15) . . ?
C5 C4 C3 121.18(17) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 119.85(18) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.72(17) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 121.01(17) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 119.35(16) . . ?
C7 C8 C9 119.51(15) . . ?
C3 C8 C9 121.12(14) . . ?
O1 C9 C8 112.06(13) . . ?
O1 C9 C10 107.27(13) . . ?
C8 C9 C10 112.49(14) . . ?
O1 C9 H9 108.3 . . ?
C8 C9 H9 108.3 . . ?
C10 C9 H9 108.3 . . ?
C11 C10 C24 113.27(14) . . ?
C11 C10 C9 109.39(14) . . ?
C24 C10 C9 109.40(14) . . ?
C11 C10 H10 108.2 . . ?
C24 C10 H10 108.2 . . ?
C9 C10 H10 108.2 . . ?
C12 C11 C16 118.71(17) . . ?
C12 C11 C10 121.35(16) . . ?
C16 C11 C10 119.93(16) . . ?
C13 C12 C11 121.50(18) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.93(19) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 118.90(19) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 121.79(17) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C11 119.17(16) . . ?
C15 C16 C1 120.40(16) . . ?
C11 C16 C1 120.42(16) . . ?
O2 C17 C18 119.78(17) . . ?
O2 C17 C2 121.13(16) . . ?
C18 C17 C2 119.09(16) . . ?
C19 C18 C23 118.34(18) . . ?
C19 C18 C17 123.67(17) . . ?
C23 C18 C17 117.98(17) . . ?
C18 C19 C20 120.9(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.9(2) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
O3 C24 C25 120.79(18) . . ?
O3 C24 C10 120.66(19) . . ?
C25 C24 C10 118.49(16) . . ?
C26 C25 C30 118.0(2) . . ?
C26 C25 C24 123.51(17) . . ?
C30 C25 C24 118.52(18) . . ?
C27 C26 C25 121.24(19) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 120.7(2) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?

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
C9 O1 C1 C16 -50.08(17) . . . . ?
C9 O1 C1 C2 73.88(15) . . . . ?
O1 C1 C2 C3 -55.42(17) . . . . ?
C16 C1 C2 C3 69.12(18) . . . . ?
O1 C1 C2 C17 69.18(17) . . . . ?
C16 C1 C2 C17 -166.28(15) . . . . ?
C17 C2 C3 C4 74.4(2) . . . . ?
C1 C2 C3 C4 -161.13(16) . . . . ?
C17 C2 C3 C8 -105.06(18) . . . . ?
C1 C2 C3 C8 19.4(2) . . . . ?
C8 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C4 C5 -179.13(16) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 C7 1.2(3) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C6 C7 C8 C3 0.2(3) . . . . ?
C6 C7 C8 C9 178.36(16) . . . . ?
C4 C3 C8 C7 0.0(2) . . . . ?
C2 C3 C8 C7 179.48(15) . . . . ?
C4 C3 C8 C9 -178.08(15) . . . . ?
C2 C3 C8 C9 1.4(2) . . . . ?
C1 O1 C9 C8 -50.55(17) . . . . ?
C1 O1 C9 C10 73.38(15) . . . . ?
C7 C8 C9 O1 -165.28(14) . . . . ?
C3 C8 C9 O1 12.8(2) . . . . ?
C7 C8 C9 C10 73.8(2) . . . . ?
C3 C8 C9 C10 -108.14(18) . . . . ?
O1 C9 C10 C11 -55.82(17) . . . . ?
C8 C9 C10 C11 67.85(17) . . . . ?
O1 C9 C10 C24 68.79(17) . . . . ?
C8 C9 C10 C24 -167.54(15) . . . . ?
C24 C10 C11 C12 78.8(2) . . . . ?
C9 C10 C11 C12 -158.90(15) . . . . ?
C24 C10 C11 C16 -102.49(17) . . . . ?
C9 C10 C11 C16 19.8(2) . . . . ?
C16 C11 C12 C13 0.0(3) . . . . ?
C10 C11 C12 C13 178.78(16) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C11 0.1(3) . . . . ?
C14 C15 C16 C1 179.52(15) . . . . ?
C12 C11 C16 C15 -0.2(2) . . . . ?
C10 C11 C16 C15 -178.93(15) . . . . ?
C12 C11 C16 C1 -179.55(15) . . . . ?
C10 C11 C16 C1 1.7(2) . . . . ?
O1 C1 C16 C15 -167.26(14) . . . . ?
C2 C1 C16 C15 71.1(2) . . . . ?
O1 C1 C16 C11 12.1(2) . . . . ?
C2 C1 C16 C11 -109.55(17) . . . . ?
C3 C2 C17 O2 4.7(3) . . . . ?
C1 C2 C17 O2 -118.0(2) . . . . ?
C3 C2 C17 C18 -176.00(15) . . . . ?
C1 C2 C17 C18 61.3(2) . . . . ?
O2 C17 C18 C19 -163.5(2) . . . . ?
C2 C17 C18 C19 17.1(3) . . . . ?
O2 C17 C18 C23 15.1(3) . . . . ?
C2 C17 C18 C23 -164.18(17) . . . . ?
C23 C18 C19 C20 2.4(3) . . . . ?
C17 C18 C19 C20 -178.92(18) . . . . ?
C18 C19 C20 C21 -2.6(4) . . . . ?
C19 C20 C21 C22 1.4(4) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C22 C23 C18 -0.2(3) . . . . ?
C19 C18 C23 C22 -1.0(3) . . . . ?
C17 C18 C23 C22 -179.74(17) . . . . ?
C11 C10 C24 O3 9.4(2) . . . . ?
C9 C10 C24 O3 -112.9(2) . . . . ?
C11 C10 C24 C25 -173.31(15) . . . . ?
C9 C10 C24 C25 64.37(19) . . . . ?
O3 C24 C25 C26 -162.27(18) . . . . ?
C10 C24 C25 C26 20.5(2) . . . . ?
O3 C24 C25 C30 17.8(3) . . . . ?
C10 C24 C25 C30 -159.48(15) . . . . ?
C30 C25 C26 C27 0.3(3) . . . . ?
C24 C25 C26 C27 -179.71(17) . . . . ?
C25 C26 C27 C28 1.3(3) . . . . ?
C26 C27 C28 C29 -1.5(3) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C28 C29 C30 C25 1.5(3) . . . . ?
C26 C25 C30 C29 -1.7(3) . . . . ?
C24 C25 C30 C29 178.28(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.038