# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1498312'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 O4'
_chemical_formula_weight         426.49

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/c

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

_cell_length_a                   31.220(4)
_cell_length_b                   10.5893(12)
_cell_length_c                   13.5925(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 89.984(6)
_cell_angle_gamma                90.00
_cell_volume                     4493.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    82914
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      21.98

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.042
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            82914
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7873
_reflns_number_gt                5809
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7873
_refine_ls_number_parameters     289
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1945
_refine_ls_R_factor_gt           0.1764
_refine_ls_wR_factor_ref         0.4324
_refine_ls_wR_factor_gt          0.4273
_refine_ls_goodness_of_fit_ref   2.859
_refine_ls_restrained_S_all      2.859
_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 0.40217(10) 0.0981(4) 0.2141(2) 0.0617(10) Uani 1 1 d . . .
C4 C 0.42105(15) 0.6011(4) 0.4829(3) 0.0447(10) Uani 1 1 d U . .
C22 C 0.36199(14) 0.2207(4) 0.3270(3) 0.0429(11) Uani 1 1 d . . .
O3 O 0.33365(11) 0.0400(3) 0.4067(3) 0.0604(10) Uani 1 1 d . . .
C16 C 0.32401(14) 0.5412(4) 0.2449(3) 0.0439(11) Uani 1 1 d . . .
C9 C 0.38591(13) 0.6545(4) 0.3314(3) 0.0383(10) Uani 1 1 d . . .
C11 C 0.34665(14) 0.6504(4) 0.2641(3) 0.0451(11) Uani 1 1 d . . .
C10 C 0.38433(14) 0.5958(4) 0.4244(3) 0.0448(10) Uani 1 1 d U . .
C20 C 0.34965(14) 0.3141(4) 0.2508(3) 0.0449(11) Uani 1 1 d . . .
H20A H 0.3505 0.2998 0.1833 0.054 Uiso 1 1 calc R . .
C19 C 0.33730(13) 0.4200(4) 0.2927(3) 0.0415(10) Uani 1 1 d . . .
O2 O 0.43595(12) 0.1536(4) 0.3504(3) 0.0777(12) Uani 1 1 d . . .
C15 C 0.28941(15) 0.5484(5) 0.1775(3) 0.0513(12) Uani 1 1 d . . .
H15A H 0.2739 0.4758 0.1631 0.062 Uiso 1 1 calc R . .
C3 C 0.42481(15) 0.5422(4) 0.5803(3) 0.0454(11) Uani 1 1 d . . .
H3A H 0.4020 0.4941 0.6035 0.055 Uiso 1 1 calc R . .
C23 C 0.40349(14) 0.1547(4) 0.3007(3) 0.0488(12) Uani 1 1 d . . .
C7 C 0.45722(18) 0.7287(5) 0.3606(4) 0.0620(14) Uani 1 1 d . . .
H7A H 0.4810 0.7743 0.3399 0.074 Uiso 1 1 calc R . .
C8 C 0.42341(15) 0.7215(5) 0.3012(4) 0.0548(12) Uani 1 1 d . . .
H8A H 0.4242 0.7603 0.2399 0.066 Uiso 1 1 calc R . .
C6 C 0.45831(15) 0.6694(5) 0.4542(3) 0.0519(12) Uani 1 1 d . . .
C12 C 0.33536(16) 0.7669(4) 0.2168(3) 0.0521(12) Uani 1 1 d . . .
H12A H 0.3515 0.8391 0.2289 0.063 Uiso 1 1 calc R . .
O4 O 0.29406(12) 0.1191(4) 0.2865(3) 0.0802(12) Uani 1 1 d . . .
C2 C 0.45900(16) 0.5544(5) 0.6362(4) 0.0614(14) Uani 1 1 d . . .
H2A H 0.4593 0.5158 0.6977 0.074 Uiso 1 1 calc R . .
C17 C 0.34506(14) 0.5326(4) 0.4584(3) 0.0489(11) Uani 1 1 d . . .
H17A H 0.3211 0.5898 0.4501 0.059 Uiso 1 1 calc R . .
H17B H 0.3478 0.5147 0.5281 0.059 Uiso 1 1 calc R . .
C21 C 0.36484(15) 0.2984(4) 0.4209(3) 0.0460(11) Uani 1 1 d . . .
H21A H 0.3556 0.2493 0.4772 0.055 Uiso 1 1 calc R . .
H21B H 0.3940 0.3271 0.4320 0.055 Uiso 1 1 calc R . .
C18 C 0.33531(14) 0.4088(4) 0.4038(3) 0.0470(11) Uani 1 1 d . . .
H18A H 0.3062 0.3824 0.4217 0.056 Uiso 1 1 calc R . .
C13 C 0.30096(16) 0.7730(5) 0.1537(4) 0.0585(13) Uani 1 1 d . . .
H13A H 0.2929 0.8493 0.1254 0.070 Uiso 1 1 calc R . .
C26 C 0.32716(16) 0.1187(5) 0.3357(3) 0.0537(13) Uani 1 1 d . . .
C14 C 0.27832(16) 0.6612(5) 0.1328(3) 0.0568(13) Uani 1 1 d . . .
H14A H 0.2556 0.6632 0.0885 0.068 Uiso 1 1 calc R . .
C5 C 0.49347(19) 0.6792(5) 0.5145(4) 0.0730(16) Uani 1 1 d . . .
H5A H 0.5173 0.7248 0.4938 0.088 Uiso 1 1 calc R . .
C24 C 0.44304(18) 0.0460(5) 0.1743(4) 0.0688(15) Uani 1 1 d . . .
H24A H 0.4648 0.1113 0.1726 0.083 Uiso 1 1 calc R . .
H24B H 0.4532 -0.0223 0.2157 0.083 Uiso 1 1 calc R . .
C27 C 0.29921(18) -0.0486(5) 0.4309(4) 0.0691(15) Uani 1 1 d . . .
H27A H 0.2931 -0.1040 0.3758 0.083 Uiso 1 1 calc R . .
H27B H 0.2732 -0.0040 0.4489 0.083 Uiso 1 1 calc R . .
C1 C 0.4936(2) 0.6209(5) 0.6072(4) 0.0683(15) Uani 1 1 d . . .
H1A H 0.5173 0.6281 0.6482 0.082 Uiso 1 1 calc R . .
C28 C 0.3175(2) -0.1259(6) 0.5214(5) 0.097(2) Uani 1 1 d . . .
H28A H 0.2968 -0.1877 0.5418 0.146 Uiso 1 1 calc R . .
H28B H 0.3233 -0.0692 0.5750 0.146 Uiso 1 1 calc R . .
H28C H 0.3435 -0.1676 0.5024 0.146 Uiso 1 1 calc R . .
C25 C 0.4344(3) -0.0007(9) 0.0740(5) 0.110(3) Uani 1 1 d . . .
H25A H 0.4604 -0.0334 0.0460 0.165 Uiso 1 1 calc R . .
H25B H 0.4239 0.0673 0.0340 0.165 Uiso 1 1 calc R . .
H25C H 0.4133 -0.0665 0.0768 0.165 Uiso 1 1 calc R . .


_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 C23 1.322(5) . ?
O1 C24 1.491(6) . ?
C4 C10 1.396(6) . ?
C4 C6 1.424(6) . ?
C4 C3 1.469(6) . ?
C22 C20 1.483(6) . ?
C22 C21 1.521(6) . ?
C22 C23 1.515(6) . ?
C22 C26 1.538(6) . ?
O3 C26 1.291(6) . ?
O3 C27 1.464(6) . ?
C16 C11 1.380(6) . ?
C16 C15 1.419(6) . ?
C16 C19 1.497(6) . ?
C9 C10 1.410(6) . ?
C9 C8 1.429(6) . ?
C9 C11 1.530(6) . ?
C11 C12 1.436(6) . ?
C10 C17 1.471(6) . ?
C20 C19 1.316(6) . ?
C20 H20A 0.9300 . ?
C19 C18 1.517(6) . ?
O2 C23 1.218(6) . ?
C15 C14 1.384(7) . ?
C15 H15A 0.9300 . ?
C3 C2 1.317(6) . ?
C3 H3A 0.9300 . ?
C7 C8 1.331(7) . ?
C7 C6 1.420(7) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C6 C5 1.374(7) . ?
C12 C13 1.376(7) . ?
C12 H12A 0.9300 . ?
O4 C26 1.231(6) . ?
C2 C1 1.349(7) . ?
C2 H2A 0.9300 . ?
C17 C18 1.537(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C21 C18 1.507(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C18 H18A 0.9800 . ?
C13 C14 1.408(7) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C5 C1 1.403(8) . ?
C5 H5A 0.9300 . ?
C24 C25 1.475(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C27 C28 1.585(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C1 H1A 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 O1 C24 117.6(4) . . ?
C10 C4 C6 122.4(4) . . ?
C10 C4 C3 124.2(4) . . ?
C6 C4 C3 113.4(4) . . ?
C20 C22 C21 103.9(3) . . ?
C20 C22 C23 111.4(3) . . ?
C21 C22 C23 113.4(4) . . ?
C20 C22 C26 109.8(4) . . ?
C21 C22 C26 110.9(3) . . ?
C23 C22 C26 107.4(4) . . ?
C26 O3 C27 117.8(4) . . ?
C11 C16 C15 117.9(4) . . ?
C11 C16 C19 119.6(4) . . ?
C15 C16 C19 122.5(4) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 C11 119.7(4) . . ?
C8 C9 C11 120.0(4) . . ?
C16 C11 C12 120.6(4) . . ?
C16 C11 C9 123.2(4) . . ?
C12 C11 C9 116.1(4) . . ?
C4 C10 C9 117.6(4) . . ?
C4 C10 C17 121.6(4) . . ?
C9 C10 C17 120.8(4) . . ?
C19 C20 C22 110.0(4) . . ?
C19 C20 H20A 125.0 . . ?
C22 C20 H20A 125.0 . . ?
C20 C19 C16 128.6(4) . . ?
C20 C19 C18 112.1(4) . . ?
C16 C19 C18 119.2(4) . . ?
C14 C15 C16 121.3(5) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C2 C3 C4 122.9(4) . . ?
C2 C3 H3A 118.5 . . ?
C4 C3 H3A 118.5 . . ?
O2 C23 O1 121.0(4) . . ?
O2 C23 C22 125.8(4) . . ?
O1 C23 C22 113.1(4) . . ?
C8 C7 C6 122.5(4) . . ?
C8 C7 H7A 118.7 . . ?
C6 C7 H7A 118.7 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C5 C6 C4 121.9(4) . . ?
C5 C6 C7 121.4(4) . . ?
C4 C6 C7 116.7(4) . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C3 C2 C1 122.2(5) . . ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
C10 C17 C18 113.6(4) . . ?
C10 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C10 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C18 C21 C22 104.8(3) . . ?
C18 C21 H21A 110.8 . . ?
C22 C21 H21A 110.8 . . ?
C18 C21 H21B 110.8 . . ?
C22 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
C21 C18 C19 100.9(3) . . ?
C21 C18 C17 117.8(4) . . ?
C19 C18 C17 114.0(4) . . ?
C21 C18 H18A 107.9 . . ?
C19 C18 H18A 107.9 . . ?
C17 C18 H18A 107.9 . . ?
C12 C13 C14 118.5(5) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
O4 C26 O3 122.7(4) . . ?
O4 C26 C22 123.3(5) . . ?
O3 C26 C22 113.6(4) . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C6 C5 C1 120.3(5) . . ?
C6 C5 H5A 119.8 . . ?
C1 C5 H5A 119.8 . . ?
C25 C24 O1 107.6(5) . . ?
C25 C24 H24A 110.2 . . ?
O1 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
O1 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
O3 C27 C28 103.9(4) . . ?
O3 C27 H27A 111.0 . . ?
C28 C27 H27A 111.0 . . ?
O3 C27 H27B 111.0 . . ?
C28 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
C2 C1 C5 119.3(5) . . ?
C2 C1 H1A 120.3 . . ?
C5 C1 H1A 120.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C15 C16 C11 C12 -0.2(6) . . . . ?
C19 C16 C11 C12 178.0(4) . . . . ?
C15 C16 C11 C9 -177.0(4) . . . . ?
C19 C16 C11 C9 1.1(6) . . . . ?
C10 C9 C11 C16 -47.7(6) . . . . ?
C8 C9 C11 C16 134.5(5) . . . . ?
C10 C9 C11 C12 135.4(4) . . . . ?
C8 C9 C11 C12 -42.5(6) . . . . ?
C6 C4 C10 C9 3.8(6) . . . . ?
C3 C4 C10 C9 -178.5(4) . . . . ?
C6 C4 C10 C17 -175.4(4) . . . . ?
C3 C4 C10 C17 2.2(6) . . . . ?
C8 C9 C10 C4 -2.7(6) . . . . ?
C11 C9 C10 C4 179.5(4) . . . . ?
C8 C9 C10 C17 176.6(4) . . . . ?
C11 C9 C10 C17 -1.3(6) . . . . ?
C21 C22 C20 C19 -12.8(5) . . . . ?
C23 C22 C20 C19 -135.2(4) . . . . ?
C26 C22 C20 C19 106.0(4) . . . . ?
C22 C20 C19 C16 177.0(4) . . . . ?
C22 C20 C19 C18 -5.7(5) . . . . ?
C11 C16 C19 C20 -119.8(5) . . . . ?
C15 C16 C19 C20 58.3(7) . . . . ?
C11 C16 C19 C18 63.1(5) . . . . ?
C15 C16 C19 C18 -118.8(5) . . . . ?
C11 C16 C15 C14 -0.6(6) . . . . ?
C19 C16 C15 C14 -178.6(4) . . . . ?
C10 C4 C3 C2 -176.2(5) . . . . ?
C6 C4 C3 C2 1.6(6) . . . . ?
C24 O1 C23 O2 -7.0(7) . . . . ?
C24 O1 C23 C22 171.4(4) . . . . ?
C20 C22 C23 O2 121.7(5) . . . . ?
C21 C22 C23 O2 4.9(7) . . . . ?
C26 C22 C23 O2 -118.1(5) . . . . ?
C20 C22 C23 O1 -56.6(5) . . . . ?
C21 C22 C23 O1 -173.4(4) . . . . ?
C26 C22 C23 O1 63.6(5) . . . . ?
C6 C7 C8 C9 1.3(8) . . . . ?
C10 C9 C8 C7 0.2(7) . . . . ?
C11 C9 C8 C7 178.0(4) . . . . ?
C10 C4 C6 C5 176.7(5) . . . . ?
C3 C4 C6 C5 -1.1(7) . . . . ?
C10 C4 C6 C7 -2.4(7) . . . . ?
C3 C4 C6 C7 179.7(4) . . . . ?
C8 C7 C6 C5 -179.4(5) . . . . ?
C8 C7 C6 C4 -0.2(7) . . . . ?
C16 C11 C12 C13 2.0(7) . . . . ?
C9 C11 C12 C13 179.1(4) . . . . ?
C4 C3 C2 C1 -1.0(8) . . . . ?
C4 C10 C17 C18 -109.7(5) . . . . ?
C9 C10 C17 C18 71.1(5) . . . . ?
C20 C22 C21 C18 25.8(4) . . . . ?
C23 C22 C21 C18 146.9(4) . . . . ?
C26 C22 C21 C18 -92.1(4) . . . . ?
C22 C21 C18 C19 -27.9(4) . . . . ?
C22 C21 C18 C17 -152.6(4) . . . . ?
C20 C19 C18 C21 21.7(5) . . . . ?
C16 C19 C18 C21 -160.8(4) . . . . ?
C20 C19 C18 C17 148.9(4) . . . . ?
C16 C19 C18 C17 -33.5(5) . . . . ?
C10 C17 C18 C21 68.6(5) . . . . ?
C10 C17 C18 C19 -49.3(5) . . . . ?
C11 C12 C13 C14 -3.0(7) . . . . ?
C27 O3 C26 O4 -2.2(7) . . . . ?
C27 O3 C26 C22 170.8(4) . . . . ?
C20 C22 C26 O4 -1.2(6) . . . . ?
C21 C22 C26 O4 113.1(5) . . . . ?
C23 C22 C26 O4 -122.4(5) . . . . ?
C20 C22 C26 O3 -174.1(4) . . . . ?
C21 C22 C26 O3 -59.8(5) . . . . ?
C23 C22 C26 O3 64.6(5) . . . . ?
C16 C15 C14 C13 -0.5(7) . . . . ?
C12 C13 C14 C15 2.3(7) . . . . ?
C4 C6 C5 C1 0.2(8) . . . . ?
C7 C6 C5 C1 179.3(5) . . . . ?
C23 O1 C24 C25 -174.6(5) . . . . ?
C26 O3 C27 C28 -178.4(4) . . . . ?
C3 C2 C1 C5 -0.1(8) . . . . ?
C6 C5 C1 C2 0.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.116

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.025 -0.007 2352 638 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1498313'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H26 O4'
_chemical_formula_weight         390.46

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)

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

_cell_length_a                   8.8392(5)
_cell_length_b                   12.7460(7)
_cell_length_c                   9.5979(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.664(4)
_cell_angle_gamma                90.00
_cell_volume                     1066.00(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1735
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      17.943

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17528
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         27.71
_reflns_number_total             4929
_reflns_number_gt                2641
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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
_chemical_absolute_configuration s
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_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   2(2)
_refine_ls_number_reflns         4929
_refine_ls_number_parameters     262
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1847
_refine_ls_wR_factor_gt          0.1444
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_restrained_S_all      0.896
_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
C9 C 0.4704(4) 0.7429(2) 0.6175(3) 0.0390(8) Uani 1 1 d . . .
C6 C 0.3852(4) 0.5613(3) 0.6742(4) 0.0437(8) Uani 1 1 d . . .
C7 C 0.4841(4) 0.6341(3) 0.6058(3) 0.0405(8) Uani 1 1 d . . .
C4 C 0.4527(5) 0.4792(3) 0.7568(4) 0.0556(10) Uani 1 1 d . . .
H4A H 0.5579 0.4683 0.7659 0.067 Uiso 1 1 calc R . .
C8 C 0.1481(4) 0.6617(3) 0.5676(4) 0.0479(9) Uani 1 1 d . . .
H8A H 0.0382 0.6497 0.5531 0.058 Uiso 1 1 calc R . .
H8B H 0.1802 0.6575 0.4759 0.058 Uiso 1 1 calc R . .
C17 C 0.3674(4) 0.8351(3) 0.8133(4) 0.0441(8) Uani 1 1 d . . .
H17A H 0.4627 0.8524 0.8651 0.053 Uiso 1 1 calc R . .
C10 C 0.3489(3) 0.7858(2) 0.6909(3) 0.0376(7) Uani 1 1 d . . .
O4 O 0.2868(4) 0.7384(2) 1.0447(3) 0.0750(9) Uani 1 1 d . . .
C5 C 0.2255(4) 0.5757(3) 0.6590(4) 0.0444(9) Uani 1 1 d . . .
C12 C 0.5729(4) 0.8085(3) 0.5636(4) 0.0506(9) Uani 1 1 d . . .
H12A H 0.5666 0.8808 0.5745 0.061 Uiso 1 1 calc R . .
C18 C 0.1003(4) 0.7974(3) 0.7539(4) 0.0500(9) Uani 1 1 d . . .
H18A H 0.0077 0.8381 0.7242 0.060 Uiso 1 1 calc R . .
H18B H 0.0727 0.7328 0.7968 0.060 Uiso 1 1 calc R . .
C23 C 0.1882(6) 0.9791(3) 0.8557(5) 0.0621(11) Uani 1 1 d . . .
C1 C 0.2108(6) 0.4276(3) 0.8144(4) 0.0653(12) Uani 1 1 d . . .
H1A H 0.1529 0.3836 0.8621 0.078 Uiso 1 1 calc R . .
C13 C 0.5991(4) 0.5935(3) 0.5369(4) 0.0558(10) Uani 1 1 d . . .
H13A H 0.6100 0.5213 0.5291 0.067 Uiso 1 1 calc R . .
C15 C 0.6845(4) 0.7665(4) 0.4937(4) 0.0606(11) Uani 1 1 d . . .
H15A H 0.7510 0.8107 0.4560 0.073 Uiso 1 1 calc R . .
C2 C 0.3657(5) 0.4133(3) 0.8258(5) 0.0657(11) Uani 1 1 d . . .
H2A H 0.4131 0.3586 0.8807 0.079 Uiso 1 1 calc R . .
C14 C 0.6966(4) 0.6604(4) 0.4804(4) 0.0620(11) Uani 1 1 d . . .
H14A H 0.7710 0.6327 0.4329 0.074 Uiso 1 1 calc R . .
O1 O 0.1331(4) 0.8678(3) 1.0859(4) 0.0939(11) Uani 1 1 d . . .
C20 C 0.2070(5) 0.8242(3) 1.0097(4) 0.0551(10) Uani 1 1 d . . .
C11 C 0.1801(4) 0.7732(3) 0.6260(4) 0.0436(8) Uani 1 1 d . . .
C19 C 0.2159(4) 0.8606(3) 0.8602(4) 0.0468(9) Uani 1 1 d . . .
C3 C 0.1415(5) 0.5085(3) 0.7311(4) 0.0551(10) Uani 1 1 d . . .
H3A H 0.0361 0.5182 0.7230 0.066 Uiso 1 1 calc R . .
C16 C 0.1351(4) 0.8527(3) 0.5061(4) 0.0615(11) Uani 1 1 d . . .
H16A H 0.1543 0.9225 0.5423 0.092 Uiso 1 1 calc R . .
H16B H 0.0280 0.8452 0.4682 0.092 Uiso 1 1 calc R . .
H16C H 0.1947 0.8402 0.4329 0.092 Uiso 1 1 calc R . .
O2 O 0.0856(5) 1.0225(3) 0.7825(4) 0.1004(12) Uani 1 1 d . . .
O3 O 0.3002(4) 1.0277(2) 0.9404(4) 0.0763(9) Uani 1 1 d . . .
C21 C 0.2737(7) 0.6895(4) 1.1801(5) 0.0867(15) Uani 1 1 d . . .
H21A H 0.3429 0.7235 1.2558 0.104 Uiso 1 1 calc R . .
H21B H 0.1697 0.6971 1.1988 0.104 Uiso 1 1 calc R . .
C24 C 0.2911(7) 1.1412(4) 0.9563(7) 0.1024(19) Uani 1 1 d . . .
H24A H 0.3941 1.1695 0.9800 0.123 Uiso 1 1 calc R . .
H24B H 0.2438 1.1716 0.8670 0.123 Uiso 1 1 calc R . .
C22 C 0.3121(8) 0.5794(5) 1.1739(6) 0.1044(18) Uani 1 1 d . . .
H22A H 0.3035 0.5465 1.2622 0.157 Uiso 1 1 calc R . .
H22B H 0.4155 0.5725 1.1564 0.157 Uiso 1 1 calc R . .
H22C H 0.2430 0.5463 1.0990 0.157 Uiso 1 1 calc R . .
C25 C 0.2034(7) 1.1708(4) 1.0650(6) 0.0954(16) Uani 1 1 d . . .
H25A H 0.1990 1.2459 1.0709 0.143 Uiso 1 1 calc R . .
H25B H 0.2518 1.1429 1.1543 0.143 Uiso 1 1 calc R . .
H25C H 0.1012 1.1432 1.0417 0.143 Uiso 1 1 calc R . .


_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
C9 C12 1.395(5) . ?
C9 C7 1.398(4) . ?
C9 C10 1.484(4) . ?
C6 C4 1.386(5) . ?
C6 C5 1.407(5) . ?
C6 C7 1.500(5) . ?
C7 C13 1.401(5) . ?
C4 C2 1.380(6) . ?
C4 H4A 0.9300 . ?
C8 C5 1.496(5) . ?
C8 C11 1.536(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C17 C10 1.318(5) . ?
C17 C19 1.518(5) . ?
C17 H17A 0.9300 . ?
C10 C11 1.526(5) . ?
O4 C20 1.314(5) . ?
O4 C21 1.463(5) . ?
C5 C3 1.392(5) . ?
C12 C15 1.390(5) . ?
C12 H12A 0.9300 . ?
C18 C19 1.543(5) . ?
C18 C11 1.547(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C23 O2 1.187(5) . ?
C23 O3 1.325(6) . ?
C23 C19 1.529(5) . ?
C1 C2 1.368(6) . ?
C1 C3 1.384(6) . ?
C1 H1A 0.9300 . ?
C13 C14 1.386(6) . ?
C13 H13A 0.9300 . ?
C15 C14 1.364(7) . ?
C15 H15A 0.9300 . ?
C2 H2A 0.9300 . ?
C14 H14A 0.9300 . ?
O1 C20 1.197(4) . ?
C20 C19 1.522(5) . ?
C11 C16 1.535(5) . ?
C3 H3A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O3 C24 1.458(5) . ?
C21 C22 1.447(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C24 C25 1.451(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 C9 C7 119.6(3) . . ?
C12 C9 C10 121.5(3) . . ?
C7 C9 C10 118.9(3) . . ?
C4 C6 C5 119.1(3) . . ?
C4 C6 C7 119.4(3) . . ?
C5 C6 C7 121.5(3) . . ?
C9 C7 C13 118.9(3) . . ?
C9 C7 C6 120.9(3) . . ?
C13 C7 C6 120.0(3) . . ?
C2 C4 C6 120.8(4) . . ?
C2 C4 H4A 119.6 . . ?
C6 C4 H4A 119.6 . . ?
C5 C8 C11 115.2(3) . . ?
C5 C8 H8A 108.5 . . ?
C11 C8 H8A 108.5 . . ?
C5 C8 H8B 108.5 . . ?
C11 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C10 C17 C19 112.5(3) . . ?
C10 C17 H17A 123.7 . . ?
C19 C17 H17A 123.7 . . ?
C17 C10 C9 127.4(3) . . ?
C17 C10 C11 112.4(3) . . ?
C9 C10 C11 120.2(3) . . ?
C20 O4 C21 117.5(3) . . ?
C3 C5 C6 118.5(3) . . ?
C3 C5 C8 120.9(3) . . ?
C6 C5 C8 120.6(3) . . ?
C15 C12 C9 120.4(4) . . ?
C15 C12 H12A 119.8 . . ?
C9 C12 H12A 119.8 . . ?
C19 C18 C11 106.8(3) . . ?
C19 C18 H18A 110.4 . . ?
C11 C18 H18A 110.4 . . ?
C19 C18 H18B 110.4 . . ?
C11 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
O2 C23 O3 124.3(4) . . ?
O2 C23 C19 125.4(5) . . ?
O3 C23 C19 110.2(4) . . ?
C2 C1 C3 119.1(4) . . ?
C2 C1 H1A 120.5 . . ?
C3 C1 H1A 120.5 . . ?
C14 C13 C7 120.4(4) . . ?
C14 C13 H13A 119.8 . . ?
C7 C13 H13A 119.8 . . ?
C14 C15 C12 120.0(4) . . ?
C14 C15 H15A 120.0 . . ?
C12 C15 H15A 120.0 . . ?
C1 C2 C4 120.8(4) . . ?
C1 C2 H2A 119.6 . . ?
C4 C2 H2A 119.6 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
O1 C20 O4 123.7(4) . . ?
O1 C20 C19 123.7(4) . . ?
O4 C20 C19 112.6(3) . . ?
C10 C11 C16 110.5(3) . . ?
C10 C11 C8 110.8(3) . . ?
C16 C11 C8 109.2(3) . . ?
C10 C11 C18 101.5(3) . . ?
C16 C11 C18 111.6(3) . . ?
C8 C11 C18 113.2(3) . . ?
C17 C19 C20 113.7(3) . . ?
C17 C19 C23 110.4(3) . . ?
C20 C19 C23 107.1(3) . . ?
C17 C19 C18 102.2(3) . . ?
C20 C19 C18 109.3(3) . . ?
C23 C19 C18 114.3(3) . . ?
C1 C3 C5 121.6(4) . . ?
C1 C3 H3A 119.2 . . ?
C5 C3 H3A 119.2 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C23 O3 C24 118.6(4) . . ?
C22 C21 O4 108.8(4) . . ?
C22 C21 H21A 109.9 . . ?
O4 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
O4 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C25 C24 O3 112.3(4) . . ?
C25 C24 H24A 109.2 . . ?
O3 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
O3 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
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 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C12 C9 C7 C13 -1.5(5) . . . . ?
C10 C9 C7 C13 -179.8(3) . . . . ?
C12 C9 C7 C6 174.3(3) . . . . ?
C10 C9 C7 C6 -4.0(4) . . . . ?
C4 C6 C7 C9 -130.5(3) . . . . ?
C5 C6 C7 C9 48.1(4) . . . . ?
C4 C6 C7 C13 45.2(5) . . . . ?
C5 C6 C7 C13 -136.2(3) . . . . ?
C5 C6 C4 C2 -1.3(5) . . . . ?
C7 C6 C4 C2 177.4(3) . . . . ?
C19 C17 C10 C9 -175.7(3) . . . . ?
C19 C17 C10 C11 3.2(4) . . . . ?
C12 C9 C10 C17 -67.1(5) . . . . ?
C7 C9 C10 C17 111.2(4) . . . . ?
C12 C9 C10 C11 114.1(4) . . . . ?
C7 C9 C10 C11 -67.6(4) . . . . ?
C4 C6 C5 C3 1.8(5) . . . . ?
C7 C6 C5 C3 -176.8(3) . . . . ?
C4 C6 C5 C8 -178.3(3) . . . . ?
C7 C6 C5 C8 3.0(5) . . . . ?
C11 C8 C5 C3 108.9(4) . . . . ?
C11 C8 C5 C6 -71.0(4) . . . . ?
C7 C9 C12 C15 2.5(5) . . . . ?
C10 C9 C12 C15 -179.2(3) . . . . ?
C9 C7 C13 C14 -0.5(5) . . . . ?
C6 C7 C13 C14 -176.3(3) . . . . ?
C9 C12 C15 C14 -1.6(6) . . . . ?
C3 C1 C2 C4 0.8(6) . . . . ?
C6 C4 C2 C1 -0.1(6) . . . . ?
C12 C15 C14 C13 -0.5(6) . . . . ?
C7 C13 C14 C15 1.5(6) . . . . ?
C21 O4 C20 O1 5.1(6) . . . . ?
C21 O4 C20 C19 -173.5(4) . . . . ?
C17 C10 C11 C16 103.2(4) . . . . ?
C9 C10 C11 C16 -77.8(4) . . . . ?
C17 C10 C11 C8 -135.7(3) . . . . ?
C9 C10 C11 C8 43.3(4) . . . . ?
C17 C10 C11 C18 -15.3(4) . . . . ?
C9 C10 C11 C18 163.7(3) . . . . ?
C5 C8 C11 C10 41.6(4) . . . . ?
C5 C8 C11 C16 163.4(3) . . . . ?
C5 C8 C11 C18 -71.7(4) . . . . ?
C19 C18 C11 C10 20.9(3) . . . . ?
C19 C18 C11 C16 -96.7(3) . . . . ?
C19 C18 C11 C8 139.7(3) . . . . ?
C10 C17 C19 C20 128.1(3) . . . . ?
C10 C17 C19 C23 -111.5(4) . . . . ?
C10 C17 C19 C18 10.5(4) . . . . ?
O1 C20 C19 C17 149.6(4) . . . . ?
O4 C20 C19 C17 -31.7(5) . . . . ?
O1 C20 C19 C23 27.4(6) . . . . ?
O4 C20 C19 C23 -153.9(4) . . . . ?
O1 C20 C19 C18 -96.9(5) . . . . ?
O4 C20 C19 C18 81.7(4) . . . . ?
O2 C23 C19 C17 117.0(5) . . . . ?
O3 C23 C19 C17 -59.7(4) . . . . ?
O2 C23 C19 C20 -118.8(5) . . . . ?
O3 C23 C19 C20 64.5(4) . . . . ?
O2 C23 C19 C18 2.5(6) . . . . ?
O3 C23 C19 C18 -174.2(3) . . . . ?
C11 C18 C19 C17 -19.4(3) . . . . ?
C11 C18 C19 C20 -140.2(3) . . . . ?
C11 C18 C19 C23 99.8(4) . . . . ?
C2 C1 C3 C5 -0.2(6) . . . . ?
C6 C5 C3 C1 -1.1(5) . . . . ?
C8 C5 C3 C1 179.0(4) . . . . ?
O2 C23 O3 C24 6.1(7) . . . . ?
C19 C23 O3 C24 -177.1(3) . . . . ?
C20 O4 C21 C22 156.1(5) . . . . ?
C23 O3 C24 C25 86.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.71
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.041

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1498314'
_audit_update_record             
;
2016-08-09 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H24 O5'
_chemical_formula_weight         392.43

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                   12.7888(4)
_cell_length_b                   15.5970(5)
_cell_length_c                   11.0139(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.204(2)
_cell_angle_gamma                90.00
_cell_volume                     2061.73(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            72628
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.55
_reflns_number_total             4736
_reflns_number_gt                3019
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4736
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2224
_refine_ls_wR_factor_gt          0.1911
_refine_ls_goodness_of_fit_ref   1.359
_refine_ls_restrained_S_all      1.359
_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 0.90931(12) 0.20550(10) 0.67941(14) 0.0441(4) Uani 1 1 d . . .
O5 O 0.59493(15) 0.08279(11) 0.34951(19) 0.0694(6) Uani 1 1 d . . .
C3 C 1.13754(17) 0.11077(14) 0.7460(2) 0.0401(5) Uani 1 1 d . . .
C4 C 1.15069(16) 0.19859(14) 0.7012(2) 0.0399(5) Uani 1 1 d . . .
O3 O 0.59340(15) 0.20235(11) 0.5691(2) 0.0661(6) Uani 1 1 d . . .
C6 C 1.03066(17) 0.07477(14) 0.71690(19) 0.0377(5) Uani 1 1 d . . .
C7 C 0.93480(16) 0.12369(14) 0.63022(19) 0.0374(5) Uani 1 1 d . . .
C8 C 1.09647(17) 0.22510(14) 0.5728(2) 0.0416(6) Uani 1 1 d . . .
O2 O 0.66033(17) 0.29774(13) 0.4646(2) 0.0820(7) Uani 1 1 d . . .
C10 C 0.82610(17) 0.13942(15) 0.6414(2) 0.0443(6) Uani 1 1 d . . .
H10A H 0.8038 0.1091 0.7065 0.053 Uiso 1 1 calc R . .
C11 C 0.74175(17) 0.15591(14) 0.5066(2) 0.0436(6) Uani 1 1 d . . .
C12 C 0.92399(17) 0.12900(15) 0.48867(19) 0.0413(5) Uani 1 1 d . . .
H12A H 0.9107 0.0708 0.4530 0.050 Uiso 1 1 calc R . .
C13 C 1.0176(2) -0.00487(15) 0.7662(2) 0.0484(6) Uani 1 1 d . . .
H13A H 0.9465 -0.0273 0.7489 0.058 Uiso 1 1 calc R . .
C14 C 0.67856(19) 0.07348(17) 0.4600(2) 0.0525(6) Uani 1 1 d . . .
C15 C 1.21386(19) 0.25750(16) 0.7911(2) 0.0485(6) Uani 1 1 d . . .
H15A H 1.2502 0.2401 0.8760 0.058 Uiso 1 1 calc R . .
C16 C 1.1075(2) 0.30955(16) 0.5408(3) 0.0532(7) Uani 1 1 d . . .
H16A H 1.0716 0.3278 0.4562 0.064 Uiso 1 1 calc R . .
C17 C 0.81696(18) 0.18034(16) 0.4274(2) 0.0480(6) Uani 1 1 d . . .
H17A H 0.7815 0.1650 0.3370 0.058 Uiso 1 1 calc R . .
H17B H 0.8324 0.2414 0.4332 0.058 Uiso 1 1 calc R . .
C18 C 1.03061(18) 0.16259(16) 0.4706(2) 0.0469(6) Uani 1 1 d . . .
H18A H 1.0105 0.1903 0.3868 0.056 Uiso 1 1 calc R . .
H18B H 1.0780 0.1141 0.4701 0.056 Uiso 1 1 calc R . .
C19 C 1.2283(2) 0.06298(17) 0.8230(2) 0.0527(6) Uani 1 1 d . . .
H19A H 1.2997 0.0855 0.8439 0.063 Uiso 1 1 calc R . .
C20 C 0.66163(18) 0.22813(17) 0.5086(3) 0.0522(6) Uani 1 1 d . . .
C21 C 1.2239(2) 0.34151(17) 0.7570(3) 0.0608(7) Uani 1 1 d . . .
H21A H 1.2665 0.3802 0.8185 0.073 Uiso 1 1 calc R . .
O4 O 0.70181(17) 0.00670(13) 0.5149(2) 0.0929(8) Uani 1 1 d . . .
C23 C 1.2146(2) -0.01669(18) 0.8688(3) 0.0628(7) Uani 1 1 d . . .
H23A H 1.2766 -0.0477 0.9189 0.075 Uiso 1 1 calc R . .
C24 C 1.1707(2) 0.36758(18) 0.6318(3) 0.0636(7) Uani 1 1 d . . .
H24A H 1.1771 0.4240 0.6081 0.076 Uiso 1 1 calc R . .
C25 C 1.1092(2) -0.05095(17) 0.8407(2) 0.0607(7) Uani 1 1 d . . .
H25A H 1.1002 -0.1048 0.8719 0.073 Uiso 1 1 calc R . .
C26 C 0.4382(3) 0.2250(2) 0.6370(4) 0.0923(11) Uani 1 1 d . . .
H26A H 0.3852 0.2662 0.6447 0.138 Uiso 1 1 calc R . .
H26B H 0.4804 0.2030 0.7211 0.138 Uiso 1 1 calc R . .
H26C H 0.3996 0.1788 0.5822 0.138 Uiso 1 1 calc R . .
C27 C 0.5139(3) 0.2663(2) 0.5803(4) 0.0814(10) Uani 1 1 d . . .
H27A H 0.4718 0.2892 0.4956 0.098 Uiso 1 1 calc R . .
H27B H 0.5531 0.3132 0.6350 0.098 Uiso 1 1 calc R . .
C28 C 0.5281(3) 0.0061(2) 0.3014(4) 0.1167(15) Uani 1 1 d . . .
H28A H 0.5776 -0.0421 0.3074 0.140 Uiso 1 1 calc R . .
H28B H 0.4848 -0.0061 0.3563 0.140 Uiso 1 1 calc R . .
C29 C 0.4581(3) 0.0137(3) 0.1774(4) 0.1297(17) Uani 1 1 d . . .
H29A H 0.4158 -0.0381 0.1515 0.194 Uiso 1 1 calc R . .
H29B H 0.5006 0.0237 0.1219 0.194 Uiso 1 1 calc R . .
H29C H 0.4083 0.0610 0.1708 0.194 Uiso 1 1 calc R . .


_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 C10 1.436(3) . ?
O1 C7 1.466(2) . ?
O5 C14 1.321(3) . ?
O5 C28 1.459(3) . ?
C3 C6 1.408(3) . ?
C3 C19 1.393(3) . ?
C3 C4 1.485(3) . ?
C4 C15 1.387(3) . ?
C4 C8 1.405(3) . ?
O3 C20 1.329(3) . ?
O3 C27 1.460(3) . ?
C6 C13 1.389(3) . ?
C6 C7 1.479(3) . ?
C7 C10 1.458(3) . ?
C7 C12 1.519(3) . ?
C8 C16 1.383(3) . ?
C8 C18 1.507(3) . ?
O2 C20 1.187(3) . ?
C10 C11 1.526(3) . ?
C10 H10A 0.9800 . ?
C11 C14 1.511(3) . ?
C11 C20 1.528(3) . ?
C11 C17 1.553(3) . ?
C12 C18 1.537(3) . ?
C12 C17 1.527(3) . ?
C12 H12A 0.9800 . ?
C13 C25 1.378(3) . ?
C13 H13A 0.9300 . ?
C14 O4 1.189(3) . ?
C15 C21 1.381(4) . ?
C15 H15A 0.9300 . ?
C16 C24 1.385(4) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C23 1.374(4) . ?
C19 H19A 0.9300 . ?
C21 C24 1.371(4) . ?
C21 H21A 0.9300 . ?
C23 C25 1.382(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.469(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.356(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 O1 C7 60.31(13) . . ?
C14 O5 C28 115.5(2) . . ?
C6 C3 C19 117.7(2) . . ?
C6 C3 C4 120.29(19) . . ?
C19 C3 C4 122.0(2) . . ?
C15 C4 C8 119.1(2) . . ?
C15 C4 C3 118.6(2) . . ?
C8 C4 C3 122.20(19) . . ?
C20 O3 C27 115.7(2) . . ?
C3 C6 C13 120.4(2) . . ?
C3 C6 C7 117.66(19) . . ?
C13 C6 C7 121.95(19) . . ?
O1 C7 C10 58.82(13) . . ?
O1 C7 C6 116.80(16) . . ?
C10 C7 C6 129.34(18) . . ?
O1 C7 C12 112.25(17) . . ?
C10 C7 C12 109.04(17) . . ?
C6 C7 C12 116.86(17) . . ?
C16 C8 C4 118.6(2) . . ?
C16 C8 C18 120.4(2) . . ?
C4 C8 C18 121.0(2) . . ?
O1 C10 C7 60.87(13) . . ?
O1 C10 C11 111.47(18) . . ?
C7 C10 C11 108.66(18) . . ?
O1 C10 H10A 120.5 . . ?
C7 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C14 C11 C20 110.46(18) . . ?
C14 C11 C10 107.61(19) . . ?
C20 C11 C10 111.21(19) . . ?
C14 C11 C17 112.4(2) . . ?
C20 C11 C17 112.10(19) . . ?
C10 C11 C17 102.79(16) . . ?
C18 C12 C7 112.41(17) . . ?
C18 C12 C17 117.6(2) . . ?
C7 C12 C17 103.44(17) . . ?
C18 C12 H12A 107.6 . . ?
C7 C12 H12A 107.6 . . ?
C17 C12 H12A 107.6 . . ?
C25 C13 C6 120.5(2) . . ?
C25 C13 H13A 119.8 . . ?
C6 C13 H13A 119.8 . . ?
O4 C14 O5 123.0(2) . . ?
O4 C14 C11 124.2(2) . . ?
O5 C14 C11 112.8(2) . . ?
C4 C15 C21 121.4(2) . . ?
C4 C15 H15A 119.3 . . ?
C21 C15 H15A 119.3 . . ?
C8 C16 C24 121.6(3) . . ?
C8 C16 H16A 119.2 . . ?
C24 C16 H16A 119.2 . . ?
C12 C17 C11 104.92(18) . . ?
C12 C17 H17A 110.8 . . ?
C11 C17 H17A 110.8 . . ?
C12 C17 H17B 110.8 . . ?
C11 C17 H17B 110.8 . . ?
H17A C17 H17B 108.8 . . ?
C12 C18 C8 114.56(18) . . ?
C12 C18 H18A 108.6 . . ?
C8 C18 H18A 108.6 . . ?
C12 C18 H18B 108.6 . . ?
C8 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C3 C19 C23 121.4(2) . . ?
C3 C19 H19A 119.3 . . ?
C23 C19 H19A 119.3 . . ?
O2 C20 O3 124.2(2) . . ?
O2 C20 C11 125.7(2) . . ?
O3 C20 C11 110.1(2) . . ?
C24 C21 C15 119.6(2) . . ?
C24 C21 H21A 120.2 . . ?
C15 C21 H21A 120.2 . . ?
C25 C23 C19 120.4(2) . . ?
C25 C23 H23A 119.8 . . ?
C19 C23 H23A 119.8 . . ?
C21 C24 C16 119.8(3) . . ?
C21 C24 H24A 120.1 . . ?
C16 C24 H24A 120.1 . . ?
C13 C25 C23 119.6(2) . . ?
C13 C25 H25A 120.2 . . ?
C23 C25 H25A 120.2 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C26 108.5(3) . . ?
O3 C27 H27A 110.0 . . ?
C26 C27 H27A 110.0 . . ?
O3 C27 H27B 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
C29 C28 O5 113.2(3) . . ?
C29 C28 H28A 108.9 . . ?
O5 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
O5 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C3 C4 C15 127.9(2) . . . . ?
C19 C3 C4 C15 -48.8(3) . . . . ?
C6 C3 C4 C8 -48.6(3) . . . . ?
C19 C3 C4 C8 134.8(2) . . . . ?
C19 C3 C6 C13 1.3(3) . . . . ?
C4 C3 C6 C13 -175.53(19) . . . . ?
C19 C3 C6 C7 -177.23(19) . . . . ?
C4 C3 C6 C7 6.0(3) . . . . ?
C10 O1 C7 C6 -121.6(2) . . . . ?
C10 O1 C7 C12 99.46(19) . . . . ?
C3 C6 C7 O1 -66.3(2) . . . . ?
C13 C6 C7 O1 115.3(2) . . . . ?
C3 C6 C7 C10 -136.6(2) . . . . ?
C13 C6 C7 C10 44.9(3) . . . . ?
C3 C6 C7 C12 70.8(3) . . . . ?
C13 C6 C7 C12 -107.7(2) . . . . ?
C15 C4 C8 C16 -0.5(3) . . . . ?
C3 C4 C8 C16 175.97(19) . . . . ?
C15 C4 C8 C18 177.57(19) . . . . ?
C3 C4 C8 C18 -6.0(3) . . . . ?
C7 O1 C10 C11 -100.04(19) . . . . ?
C6 C7 C10 O1 100.7(2) . . . . ?
C12 C7 C10 O1 -105.04(18) . . . . ?
O1 C7 C10 C11 104.72(19) . . . . ?
C6 C7 C10 C11 -154.6(2) . . . . ?
C12 C7 C10 C11 -0.3(2) . . . . ?
O1 C10 C11 C14 164.44(18) . . . . ?
C7 C10 C11 C14 99.2(2) . . . . ?
O1 C10 C11 C20 -74.4(2) . . . . ?
C7 C10 C11 C20 -139.7(2) . . . . ?
O1 C10 C11 C17 45.7(2) . . . . ?
C7 C10 C11 C17 -19.5(2) . . . . ?
O1 C7 C12 C18 85.1(2) . . . . ?
C10 C7 C12 C18 148.34(19) . . . . ?
C6 C7 C12 C18 -53.8(3) . . . . ?
O1 C7 C12 C17 -42.8(2) . . . . ?
C10 C7 C12 C17 20.4(2) . . . . ?
C6 C7 C12 C17 178.33(18) . . . . ?
C3 C6 C13 C25 -2.2(3) . . . . ?
C7 C6 C13 C25 176.3(2) . . . . ?
C28 O5 C14 O4 3.1(4) . . . . ?
C28 O5 C14 C11 -178.0(3) . . . . ?
C20 C11 C14 O4 -129.5(3) . . . . ?
C10 C11 C14 O4 -7.9(4) . . . . ?
C17 C11 C14 O4 104.5(3) . . . . ?
C20 C11 C14 O5 51.6(3) . . . . ?
C10 C11 C14 O5 173.2(2) . . . . ?
C17 C11 C14 O5 -74.4(2) . . . . ?
C8 C4 C15 C21 0.4(3) . . . . ?
C3 C4 C15 C21 -176.2(2) . . . . ?
C4 C8 C16 C24 0.3(3) . . . . ?
C18 C8 C16 C24 -177.7(2) . . . . ?
C18 C12 C17 C11 -156.78(18) . . . . ?
C7 C12 C17 C11 -32.2(2) . . . . ?
C14 C11 C17 C12 -83.5(2) . . . . ?
C20 C11 C17 C12 151.42(19) . . . . ?
C10 C11 C17 C12 31.9(2) . . . . ?
C7 C12 C18 C8 -31.2(3) . . . . ?
C17 C12 C18 C8 88.8(2) . . . . ?
C16 C8 C18 C12 -114.1(2) . . . . ?
C4 C8 C18 C12 67.9(3) . . . . ?
C6 C3 C19 C23 0.3(3) . . . . ?
C4 C3 C19 C23 177.0(2) . . . . ?
C27 O3 C20 O2 -0.4(4) . . . . ?
C27 O3 C20 C11 178.7(2) . . . . ?
C14 C11 C20 O2 -131.6(3) . . . . ?
C10 C11 C20 O2 109.0(3) . . . . ?
C17 C11 C20 O2 -5.5(3) . . . . ?
C14 C11 C20 O3 49.3(3) . . . . ?
C10 C11 C20 O3 -70.1(2) . . . . ?
C17 C11 C20 O3 175.40(19) . . . . ?
C4 C15 C21 C24 -0.1(4) . . . . ?
C3 C19 C23 C25 -1.0(4) . . . . ?
C15 C21 C24 C16 0.0(4) . . . . ?
C8 C16 C24 C21 -0.1(4) . . . . ?
C6 C13 C25 C23 1.5(4) . . . . ?
C19 C23 C25 C13 0.1(4) . . . . ?
C20 O3 C27 C26 174.3(3) . . . . ?
C14 O5 C28 C29 -167.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.073

