# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_g:\150116b\work\cu_150116b_0m
_database_code_depnum_ccdc_archive 'CCDC 1416500'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 O5'
_chemical_formula_weight         428.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   7.9301(2)
_cell_length_b                   11.6306(3)
_cell_length_c                   25.2568(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2329.48(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7676
_cell_measurement_theta_min      3.80
_cell_measurement_theta_max      70.94

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8783
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9765
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         61.47
_reflns_number_total             3494
_reflns_number_gt                3436
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0584P)²+0.2901P] 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     SHELXL
_refine_ls_extinction_coef       0.0105(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_number_reflns         3494
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002

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 0.5739(2) 0.2137(2) 0.85591(8) 0.0536(5) Uani 1 1 d . . .
H1A H 0.5727 0.2214 0.8942 0.064 Uiso 1 1 calc R . .
H1B H 0.5016 0.1496 0.8466 0.064 Uiso 1 1 calc R . .
C2 C 0.5031(3) 0.3241(2) 0.83104(10) 0.0706(6) Uani 1 1 d . . .
H2A H 0.3898 0.3082 0.8185 0.085 Uiso 1 1 calc R . .
H2B H 0.4943 0.3820 0.8585 0.085 Uiso 1 1 calc R . .
C3 C 0.6024(3) 0.37357(17) 0.78615(8) 0.0524(5) Uani 1 1 d . . .
C4 C 0.7913(2) 0.39025(15) 0.79552(7) 0.0462(4) Uani 1 1 d . . .
C5 C 0.8505(2) 0.30289(14) 0.83853(6) 0.0381(4) Uani 1 1 d . . .
H5 H 0.8229 0.3385 0.8726 0.046 Uiso 1 1 calc R . .
C6 C 1.0393(2) 0.28183(17) 0.83983(8) 0.0482(4) Uani 1 1 d . . .
H6A H 1.0972 0.3551 0.8376 0.058 Uiso 1 1 calc R . .
H6B H 1.0709 0.2369 0.8090 0.058 Uiso 1 1 calc R . .
C7 C 1.0980(3) 0.21898(18) 0.88961(9) 0.0564(5) Uani 1 1 d . . .
H7A H 1.1373 0.2757 0.9149 0.068 Uiso 1 1 calc R . .
H7B H 1.1936 0.1710 0.8803 0.068 Uiso 1 1 calc R . .
C8 C 0.9637(2) 0.14241(14) 0.91717(6) 0.0373(4) Uani 1 1 d . . .
C9 C 0.8474(2) 0.09605(14) 0.87262(6) 0.0350(4) Uani 1 1 d . . .
H9 H 0.9240 0.0568 0.8481 0.042 Uiso 1 1 calc R . .
C10 C 0.7544(2) 0.18785(14) 0.83761(6) 0.0367(4) Uani 1 1 d . . .
C11 C 0.7275(2) 0.00164(16) 0.89183(7) 0.0459(4) Uani 1 1 d . . .
H11A H 0.6578 -0.0237 0.8625 0.055 Uiso 1 1 calc R . .
H11B H 0.6536 0.0328 0.9189 0.055 Uiso 1 1 calc R . .
C12 C 0.8256(2) -0.10404(15) 0.91504(7) 0.0441(4) Uani 1 1 d . . .
C13 C 0.7693(2) -0.11944(15) 0.97222(7) 0.0448(4) Uani 1 1 d . . .
C14 C 0.8443(2) -0.06035(15) 1.01117(7) 0.0433(4) Uani 1 1 d . . .
C15 C 0.9890(3) 0.01682(16) 1.00251(6) 0.0464(4) Uani 1 1 d . . .
C16 C 1.0568(2) 0.03381(15) 0.94596(6) 0.0395(4) Uani 1 1 d . . .
C17 C 1.0114(2) -0.07520(15) 0.91592(6) 0.0421(4) Uani 1 1 d . . .
C18 C 0.8874(3) 0.38611(19) 0.74329(8) 0.0607(5) Uani 1 1 d . . .
H18A H 0.8812 0.3099 0.7288 0.091 Uiso 1 1 calc R . .
H18B H 1.0032 0.4062 0.7493 0.091 Uiso 1 1 calc R . .
H18C H 0.8381 0.4397 0.7188 0.091 Uiso 1 1 calc R . .
C19 C 0.8088(4) 0.51306(18) 0.81885(10) 0.0724(7) Uani 1 1 d . . .
H19A H 0.9246 0.5273 0.8277 0.109 Uiso 1 1 calc R . .
H19B H 0.7406 0.5194 0.8501 0.109 Uiso 1 1 calc R . .
H19C H 0.7719 0.5684 0.7931 0.109 Uiso 1 1 calc R . .
C20 C 0.8710(3) 0.2127(2) 0.95902(7) 0.0613(6) Uani 1 1 d . . .
H20A H 0.8293 0.2824 0.9434 0.092 Uiso 1 1 calc R . .
H20B H 0.9470 0.2312 0.9873 0.092 Uiso 1 1 calc R . .
H20C H 0.7782 0.1687 0.9727 0.092 Uiso 1 1 calc R . .
C21 C 0.7455(3) 0.13567(17) 0.78189(7) 0.0505(5) Uani 1 1 d . . .
H21A H 0.7018 0.0589 0.7840 0.076 Uiso 1 1 calc R . .
H21B H 0.8565 0.1339 0.7667 0.076 Uiso 1 1 calc R . .
H21C H 0.6728 0.1816 0.7601 0.076 Uiso 1 1 calc R . .
C22 C 0.7962(3) -0.2114(2) 0.88118(9) 0.0681(6) Uani 1 1 d . . .
H22A H 0.8373 -0.1980 0.8460 0.102 Uiso 1 1 calc R . .
H22B H 0.6777 -0.2281 0.8799 0.102 Uiso 1 1 calc R . .
H22C H 0.8551 -0.2754 0.8965 0.102 Uiso 1 1 calc R . .
C23 C 0.6238(3) -0.1975(2) 0.98251(9) 0.0677(6) Uani 1 1 d . . .
H23A H 0.5921 -0.1924 1.0191 0.102 Uiso 1 1 calc R . .
H23B H 0.6554 -0.2751 0.9743 0.102 Uiso 1 1 calc R . .
H23C H 0.5302 -0.1751 0.9607 0.102 Uiso 1 1 calc R . .
C24 C 1.2482(2) 0.04459(19) 0.95111(8) 0.0549(5) Uani 1 1 d . . .
H24A H 1.2899 -0.0153 0.9738 0.082 Uiso 1 1 calc R . .
H24B H 1.2759 0.1181 0.9660 0.082 Uiso 1 1 calc R . .
H24C H 1.2991 0.0377 0.9168 0.082 Uiso 1 1 calc R . .
C25 C 0.7849(3) -0.06639(17) 1.06702(7) 0.0502(5) Uani 1 1 d . . .
C26 C 0.8315(3) -0.1489(2) 1.15063(8) 0.0696(6) Uani 1 1 d . . .
H26A H 0.8534 -0.0780 1.1689 0.104 Uiso 1 1 calc R . .
H26B H 0.8967 -0.2094 1.1664 0.104 Uiso 1 1 calc R . .
H26C H 0.7137 -0.1672 1.1532 0.104 Uiso 1 1 calc R . .
O1 O 0.5353(2) 0.40428(16) 0.74554(7) 0.0781(5) Uani 1 1 d . . .
O2 O 1.0572(2) 0.06334(14) 1.03989(5) 0.0718(5) Uani 1 1 d . . .
O3 O 1.11676(19) -0.13506(12) 0.89522(6) 0.0620(4) Uani 1 1 d . . .
O4 O 0.6667(3) -0.01508(18) 1.08381(7) 0.0949(7) Uani 1 1 d . . .
O5 O 0.87762(19) -0.13690(13) 1.09558(5) 0.0616(4) Uani 1 1 d . . .


_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 1.534(3) . ?
C1 C2 1.535(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.496(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O1 1.209(2) . ?
C3 C4 1.529(3) . ?
C4 C18 1.524(3) . ?
C4 C19 1.551(3) . ?
C4 C5 1.560(2) . ?
C5 C6 1.518(3) . ?
C5 C10 1.540(2) . ?
C5 H5 0.9800 . ?
C6 C7 1.527(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.553(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C20 1.525(2) . ?
C8 C9 1.552(2) . ?
C8 C16 1.634(2) . ?
C9 C11 1.531(2) . ?
C9 C10 1.570(2) . ?
C9 H9 0.9800 . ?
C10 C21 1.534(2) . ?
C11 C12 1.569(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.511(3) . ?
C12 C13 1.523(2) . ?
C12 C22 1.531(3) . ?
C13 C14 1.339(3) . ?
C13 C23 1.491(3) . ?
C14 C15 1.474(3) . ?
C14 C25 1.489(2) . ?
C15 O2 1.215(2) . ?
C15 C16 1.539(2) . ?
C16 C17 1.521(2) . ?
C16 C24 1.529(3) . ?
C17 O3 1.207(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O4 1.189(2) . ?
C25 O5 1.317(2) . ?
C26 O5 1.445(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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 C1 C2 112.45(16) . . ?
C10 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C10 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C1 116.07(18) . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
O1 C3 C2 121.66(19) . . ?
O1 C3 C4 121.66(19) . . ?
C2 C3 C4 116.58(17) . . ?
C18 C4 C3 110.58(17) . . ?
C18 C4 C19 108.26(18) . . ?
C3 C4 C19 105.25(17) . . ?
C18 C4 C5 115.61(16) . . ?
C3 C4 C5 108.65(15) . . ?
C19 C4 C5 107.97(15) . . ?
C6 C5 C10 110.38(14) . . ?
C6 C5 C4 114.64(15) . . ?
C10 C5 C4 114.01(14) . . ?
C6 C5 H5 105.6 . . ?
C10 C5 H5 105.6 . . ?
C4 C5 H5 105.6 . . ?
C5 C6 C7 113.33(16) . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 C8 115.74(15) . . ?
C6 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C20 C8 C9 113.69(14) . . ?
C20 C8 C7 109.52(16) . . ?
C9 C8 C7 106.38(13) . . ?
C20 C8 C16 108.89(13) . . ?
C9 C8 C16 108.83(13) . . ?
C7 C8 C16 109.45(13) . . ?
C11 C9 C8 112.87(13) . . ?
C11 C9 C10 111.99(13) . . ?
C8 C9 C10 116.83(13) . . ?
C11 C9 H9 104.6 . . ?
C8 C9 H9 104.6 . . ?
C10 C9 H9 104.6 . . ?
C1 C10 C21 108.13(15) . . ?
C1 C10 C5 106.66(15) . . ?
C21 C10 C5 112.34(14) . . ?
C1 C10 C9 113.69(13) . . ?
C21 C10 C9 105.61(13) . . ?
C5 C10 C9 110.49(13) . . ?
C9 C11 C12 111.84(15) . . ?
C9 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C9 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C17 C12 C13 107.36(14) . . ?
C17 C12 C22 109.76(17) . . ?
C13 C12 C22 112.90(15) . . ?
C17 C12 C11 108.39(14) . . ?
C13 C12 C11 107.51(15) . . ?
C22 C12 C11 110.75(16) . . ?
C14 C13 C23 121.88(17) . . ?
C14 C13 C12 120.40(16) . . ?
C23 C13 C12 117.65(16) . . ?
C13 C14 C15 123.33(15) . . ?
C13 C14 C25 122.09(17) . . ?
C15 C14 C25 114.57(15) . . ?
O2 C15 C14 120.16(16) . . ?
O2 C15 C16 120.58(17) . . ?
C14 C15 C16 119.22(14) . . ?
C17 C16 C24 110.23(16) . . ?
C17 C16 C15 105.87(14) . . ?
C24 C16 C15 106.16(14) . . ?
C17 C16 C8 108.40(12) . . ?
C24 C16 C8 115.03(14) . . ?
C15 C16 C8 110.77(13) . . ?
O3 C17 C12 122.72(17) . . ?
O3 C17 C16 122.24(18) . . ?
C12 C17 C16 115.03(15) . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C22 H22A 109.5 . . ?
C12 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C12 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C23 H23A 109.5 . . ?
C13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 O5 123.87(17) . . ?
O4 C25 C14 124.30(19) . . ?
O5 C25 C14 111.82(16) . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 O5 C26 116.48(17) . . ?

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 12.0(3) . . . . ?
C1 C2 C3 O1 133.3(2) . . . . ?
C1 C2 C3 C4 -50.4(3) . . . . ?
O1 C3 C4 C18 -30.1(3) . . . . ?
C2 C3 C4 C18 153.58(19) . . . . ?
O1 C3 C4 C19 86.6(3) . . . . ?
C2 C3 C4 C19 -89.7(2) . . . . ?
O1 C3 C4 C5 -158.0(2) . . . . ?
C2 C3 C4 C5 25.7(2) . . . . ?
C18 C4 C5 C6 36.4(2) . . . . ?
C3 C4 C5 C6 161.41(16) . . . . ?
C19 C4 C5 C6 -84.9(2) . . . . ?
C18 C4 C5 C10 -92.15(19) . . . . ?
C3 C4 C5 C10 32.8(2) . . . . ?
C19 C4 C5 C10 146.47(17) . . . . ?
C10 C5 C6 C7 -63.0(2) . . . . ?
C4 C5 C6 C7 166.60(16) . . . . ?
C5 C6 C7 C8 25.5(3) . . . . ?
C6 C7 C8 C20 -91.5(2) . . . . ?
C6 C7 C8 C9 31.8(2) . . . . ?
C6 C7 C8 C16 149.22(17) . . . . ?
C20 C8 C9 C11 -69.8(2) . . . . ?
C7 C8 C9 C11 169.55(15) . . . . ?
C16 C8 C9 C11 51.72(17) . . . . ?
C20 C8 C9 C10 62.14(19) . . . . ?
C7 C8 C9 C10 -58.48(18) . . . . ?
C16 C8 C9 C10 -176.31(13) . . . . ?
C2 C1 C10 C21 -78.2(2) . . . . ?
C2 C1 C10 C5 42.9(2) . . . . ?
C2 C1 C10 C9 164.91(18) . . . . ?
C6 C5 C10 C1 160.39(14) . . . . ?
C4 C5 C10 C1 -68.89(18) . . . . ?
C6 C5 C10 C21 -81.30(18) . . . . ?
C4 C5 C10 C21 49.4(2) . . . . ?
C6 C5 C10 C9 36.36(18) . . . . ?
C4 C5 C10 C9 167.08(14) . . . . ?
C11 C9 C10 C1 36.3(2) . . . . ?
C8 C9 C10 C1 -96.10(18) . . . . ?
C11 C9 C10 C21 -82.13(17) . . . . ?
C8 C9 C10 C21 145.50(14) . . . . ?
C11 C9 C10 C5 156.15(14) . . . . ?
C8 C9 C10 C5 23.78(19) . . . . ?
C8 C9 C11 C12 -59.16(18) . . . . ?
C10 C9 C11 C12 166.53(13) . . . . ?
C9 C11 C12 C17 5.2(2) . . . . ?
C9 C11 C12 C13 120.95(16) . . . . ?
C9 C11 C12 C22 -115.28(18) . . . . ?
C17 C12 C13 C14 30.6(2) . . . . ?
C22 C12 C13 C14 151.69(19) . . . . ?
C11 C12 C13 C14 -85.9(2) . . . . ?
C17 C12 C13 C23 -152.31(18) . . . . ?
C22 C12 C13 C23 -31.2(3) . . . . ?
C11 C12 C13 C23 91.2(2) . . . . ?
C23 C13 C14 C15 179.5(2) . . . . ?
C12 C13 C14 C15 -3.5(3) . . . . ?
C23 C13 C14 C25 -1.5(3) . . . . ?
C12 C13 C14 C25 175.45(17) . . . . ?
C13 C14 C15 O2 -176.10(19) . . . . ?
C25 C14 C15 O2 4.9(3) . . . . ?
C13 C14 C15 C16 1.5(3) . . . . ?
C25 C14 C15 C16 -177.51(16) . . . . ?
O2 C15 C16 C17 151.13(19) . . . . ?
C14 C15 C16 C17 -26.5(2) . . . . ?
O2 C15 C16 C24 34.0(2) . . . . ?
C14 C15 C16 C24 -143.64(17) . . . . ?
O2 C15 C16 C8 -91.6(2) . . . . ?
C14 C15 C16 C8 90.83(19) . . . . ?
C20 C8 C16 C17 129.93(16) . . . . ?
C9 C8 C16 C17 5.50(17) . . . . ?
C7 C8 C16 C17 -110.38(17) . . . . ?
C20 C8 C16 C24 -106.19(19) . . . . ?
C9 C8 C16 C24 129.38(15) . . . . ?
C7 C8 C16 C24 13.5(2) . . . . ?
C20 C8 C16 C15 14.2(2) . . . . ?
C9 C8 C16 C15 -110.24(15) . . . . ?
C7 C8 C16 C15 133.88(16) . . . . ?
C13 C12 C17 O3 118.67(18) . . . . ?
C22 C12 C17 O3 -4.4(2) . . . . ?
C11 C12 C17 O3 -125.48(17) . . . . ?
C13 C12 C17 C16 -60.02(18) . . . . ?
C22 C12 C17 C16 176.91(15) . . . . ?
C11 C12 C17 C16 55.83(18) . . . . ?
C24 C16 C17 O3 -7.0(2) . . . . ?
C15 C16 C17 O3 -121.41(18) . . . . ?
C8 C16 C17 O3 119.70(18) . . . . ?
C24 C16 C17 C12 171.69(15) . . . . ?
C15 C16 C17 C12 57.29(18) . . . . ?
C8 C16 C17 C12 -61.60(17) . . . . ?
C13 C14 C25 O4 -79.3(3) . . . . ?
C15 C14 C25 O4 99.7(3) . . . . ?
C13 C14 C25 O5 99.8(2) . . . . ?
C15 C14 C25 O5 -81.2(2) . . . . ?
O4 C25 O5 C26 -1.2(3) . . . . ?
C14 C25 O5 C26 179.70(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        61.47
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1416501'
_audit_update_record             
;
2015-08-03 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H34 O7, 0.5(C H4 O)'
_chemical_formula_sum            'C26.50 H36 O7.50'
_chemical_formula_weight         474.55
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2
_symmetry_space_group_name_Hall  'P 2 2ab'

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

_cell_length_a                   15.9092(4)
_cell_length_b                   18.9397(5)
_cell_length_c                   8.0829(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2435.50(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      69.84

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1020
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9133
_exptl_absorpt_correction_T_max  0.9270
_exptl_absorpt_process_details   SADABS,Sheldrick,2008

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13869
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         64.99
_reflns_number_total             3931
_reflns_number_gt                3864
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0780P)²+0.2364P] where P=(Fo²+2Fc²)/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       0.0119(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(18)
_refine_ls_number_reflns         3931
_refine_ls_number_parameters     326
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_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 0.46727(13) 0.21237(10) 0.5193(3) 0.0545(5) Uani 1 1 d . . .
H1A H 0.4898 0.1684 0.4767 0.065 Uiso 1 1 calc R . .
H1B H 0.4354 0.2346 0.4312 0.065 Uiso 1 1 calc R . .
C2 C 0.54048(15) 0.26083(12) 0.5672(3) 0.0665(6) Uani 1 1 d . . .
H2A H 0.5778 0.2662 0.4732 0.080 Uiso 1 1 calc R . .
H2B H 0.5188 0.3071 0.5957 0.080 Uiso 1 1 calc R . .
C3 C 0.58876(13) 0.23183(10) 0.7106(3) 0.0556(5) Uani 1 1 d . . .
C4 C 0.53932(13) 0.21593(10) 0.8673(3) 0.0530(5) Uani 1 1 d . . .
C5 C 0.46305(11) 0.16944(8) 0.8106(2) 0.0421(4) Uani 1 1 d . . .
H5 H 0.4888 0.1259 0.7693 0.051 Uiso 1 1 calc R . .
C6 C 0.40542(13) 0.14519(10) 0.9476(2) 0.0471(4) Uani 1 1 d . . .
C7 C 0.35373(12) 0.08136(10) 0.9020(2) 0.0462(4) Uani 1 1 d . . .
H7A H 0.3176 0.0690 0.9942 0.055 Uiso 1 1 calc R . .
H7B H 0.3909 0.0418 0.8811 0.055 Uiso 1 1 calc R . .
C8 C 0.29898(11) 0.09486(9) 0.7466(2) 0.0388(4) Uani 1 1 d . . .
C9 C 0.35123(11) 0.13192(8) 0.6094(2) 0.0378(4) Uani 1 1 d . . .
H9 H 0.3906 0.0960 0.5690 0.045 Uiso 1 1 calc R . .
C10 C 0.40737(12) 0.19578(8) 0.6644(2) 0.0426(4) Uani 1 1 d . . .
C11 C 0.29535(13) 0.14982(10) 0.4617(2) 0.0491(4) Uani 1 1 d . . .
H11A H 0.2647 0.1927 0.4880 0.059 Uiso 1 1 calc R . .
H11B H 0.3316 0.1604 0.3684 0.059 Uiso 1 1 calc R . .
C12 C 0.23255(11) 0.09507(9) 0.4068(2) 0.0423(4) Uani 1 1 d . . .
C13 C 0.20807(11) 0.03147(9) 0.5165(2) 0.0447(4) Uani 1 1 d . . .
C14 C 0.26933(10) 0.02305(8) 0.6691(2) 0.0392(4) Uani 1 1 d . . .
C15 C 0.34179(11) -0.02407(8) 0.5991(2) 0.0421(4) Uani 1 1 d . . .
C16 C 0.31935(14) -0.05470(9) 0.4314(2) 0.0512(5) Uani 1 1 d . . .
C17 C 0.22757(14) -0.03439(10) 0.4111(3) 0.0530(5) Uani 1 1 d . . .
C18 C 0.51778(17) 0.28678(13) 0.9516(4) 0.0730(7) Uani 1 1 d . . .
H18A H 0.4849 0.2780 1.0491 0.109 Uiso 1 1 calc R . .
H18B H 0.4862 0.3157 0.8764 0.109 Uiso 1 1 calc R . .
H18C H 0.5688 0.3106 0.9817 0.109 Uiso 1 1 calc R . .
C19 C 0.59311(15) 0.17234(14) 0.9860(3) 0.0676(6) Uani 1 1 d . . .
H19A H 0.6068 0.1279 0.9354 0.101 Uiso 1 1 calc R . .
H19B H 0.5624 0.1641 1.0864 0.101 Uiso 1 1 calc R . .
H19C H 0.6439 0.1976 1.0107 0.101 Uiso 1 1 calc R . .
C20 C 0.22288(12) 0.13954(11) 0.8016(3) 0.0536(5) Uani 1 1 d . . .
H20A H 0.1852 0.1108 0.8652 0.080 Uiso 1 1 calc R . .
H20B H 0.1942 0.1573 0.7058 0.080 Uiso 1 1 calc R . .
H20C H 0.2420 0.1784 0.8681 0.080 Uiso 1 1 calc R . .
C21 C 0.35680(14) 0.26268(10) 0.7084(3) 0.0620(6) Uani 1 1 d . . .
H21A H 0.3925 0.3034 0.6990 0.093 Uiso 1 1 calc R . .
H21B H 0.3363 0.2590 0.8197 0.093 Uiso 1 1 calc R . .
H21C H 0.3102 0.2673 0.6337 0.093 Uiso 1 1 calc R . .
C22 C 0.19653(15) 0.10252(11) 0.2612(3) 0.0569(5) Uani 1 1 d . . .
H22A H 0.2100 0.1409 0.1947 0.068 Uiso 1 1 calc R . .
H22B H 0.1576 0.0693 0.2249 0.068 Uiso 1 1 calc R . .
C23 C 0.11432(13) 0.03402(13) 0.5586(3) 0.0615(5) Uani 1 1 d . . .
H23A H 0.1027 0.0757 0.6223 0.092 Uiso 1 1 calc R . .
H23B H 0.0994 -0.0071 0.6216 0.092 Uiso 1 1 calc R . .
H23C H 0.0821 0.0351 0.4582 0.092 Uiso 1 1 calc R . .
C24 C 0.37361(16) -0.02213(11) 0.2962(3) 0.0643(6) Uani 1 1 d . . .
H24A H 0.4314 -0.0341 0.3151 0.096 Uiso 1 1 calc R . .
H24B H 0.3673 0.0283 0.2979 0.096 Uiso 1 1 calc R . .
H24C H 0.3563 -0.0400 0.1904 0.096 Uiso 1 1 calc R . .
C25 C 0.22609(11) -0.02575(10) 0.7951(3) 0.0475(4) Uani 1 1 d . . .
C26 C 0.17177(18) -0.14127(13) 0.8263(4) 0.0847(9) Uani 1 1 d . . .
H26A H 0.1949 -0.1426 0.9359 0.127 Uiso 1 1 calc R . .
H26B H 0.1767 -0.1871 0.7764 0.127 Uiso 1 1 calc R . .
H26C H 0.1136 -0.1281 0.8319 0.127 Uiso 1 1 calc R . .
O1 O 0.66363(10) 0.22146(9) 0.7011(2) 0.0736(5) Uani 1 1 d . . .
O2 O 0.39987(12) 0.17283(10) 1.0809(2) 0.0779(5) Uani 1 1 d . . .
O3 O 0.17776(12) -0.06519(8) 0.3269(2) 0.0757(5) Uani 1 1 d . . .
O4 O 0.33349(12) -0.12839(7) 0.4220(2) 0.0699(5) Uani 1 1 d . . .
H4 H 0.3106 -0.1480 0.5005 0.105 Uiso 1 1 calc R . .
O5 O 0.40622(9) -0.03732(7) 0.67079(18) 0.0547(4) Uani 1 1 d . . .
O6 O 0.20255(12) -0.01138(9) 0.9295(2) 0.0735(5) Uani 1 1 d . . .
O7 O 0.21723(10) -0.09003(7) 0.7276(2) 0.0624(4) Uani 1 1 d . . .
C27 C 0.498(2) 0.5065(9) 0.9480(12) 0.124(3) Uani 0.50 1 d PDU A -1
H27A H 0.5074 0.4840 1.0529 0.187 Uiso 0.50 1 calc PR A -1
H27B H 0.4522 0.5390 0.9572 0.187 Uiso 0.50 1 calc PR A -1
H27C H 0.5481 0.5315 0.9157 0.187 Uiso 0.50 1 calc PR A -1
O8 O 0.4789(4) 0.4545(4) 0.8270(9) 0.149(2) Uani 0.50 1 d PDU A -1
H8 H 0.4318 0.4386 0.8447 0.224 Uiso 0.50 1 calc PR A -1


_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 C2 1.533(3) . ?
C1 C10 1.543(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.495(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O1 1.210(3) . ?
C3 C4 1.521(3) . ?
C4 C19 1.528(3) . ?
C4 C18 1.544(3) . ?
C4 C5 1.568(3) . ?
C5 C6 1.509(3) . ?
C5 C10 1.559(2) . ?
C5 H5 0.9800 . ?
C6 O2 1.201(2) . ?
C6 C7 1.508(3) . ?
C7 C8 1.550(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C20 1.543(2) . ?
C8 C9 1.554(2) . ?
C8 C14 1.570(2) . ?
C9 C11 1.526(2) . ?
C9 C10 1.568(2) . ?
C9 H9 0.9800 . ?
C10 C21 1.542(2) . ?
C11 C12 1.507(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C22 1.316(3) . ?
C12 C13 1.546(2) . ?
C13 C23 1.530(3) . ?
C13 C17 1.542(3) . ?
C13 C14 1.580(2) . ?
C14 C25 1.538(2) . ?
C14 C15 1.564(2) . ?
C15 O5 1.204(2) . ?
C15 C16 1.517(3) . ?
C16 O4 1.416(2) . ?
C16 C17 1.519(3) . ?
C16 C24 1.523(3) . ?
C17 O3 1.196(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9300 . ?
C22 H22B 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O6 1.181(3) . ?
C25 O7 1.342(2) . ?
C26 O7 1.450(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O4 H4 0.8200 . ?
C27 O8 1.421(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
O8 H8 0.8200 . ?

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
C2 C1 C10 113.53(18) . . ?
C2 C1 H1A 108.9 . . ?
C10 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C10 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C3 C2 C1 111.48(17) . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
O1 C3 C2 121.1(2) . . ?
O1 C3 C4 122.0(2) . . ?
C2 C3 C4 116.91(18) . . ?
C3 C4 C19 109.89(18) . . ?
C3 C4 C18 108.08(18) . . ?
C19 C4 C18 108.5(2) . . ?
C3 C4 C5 105.55(16) . . ?
C19 C4 C5 108.27(17) . . ?
C18 C4 C5 116.46(17) . . ?
C6 C5 C10 107.95(14) . . ?
C6 C5 C4 115.28(16) . . ?
C10 C5 C4 118.79(15) . . ?
C6 C5 H5 104.4 . . ?
C10 C5 H5 104.4 . . ?
C4 C5 H5 104.4 . . ?
O2 C6 C7 121.91(19) . . ?
O2 C6 C5 124.75(17) . . ?
C7 C6 C5 113.34(15) . . ?
C6 C7 C8 111.86(15) . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C20 C8 C7 107.33(15) . . ?
C20 C8 C9 112.20(14) . . ?
C7 C8 C9 110.64(13) . . ?
C20 C8 C14 110.76(14) . . ?
C7 C8 C14 110.45(13) . . ?
C9 C8 C14 105.51(13) . . ?
C11 C9 C8 110.30(14) . . ?
C11 C9 C10 112.47(14) . . ?
C8 C9 C10 116.79(14) . . ?
C11 C9 H9 105.4 . . ?
C8 C9 H9 105.4 . . ?
C10 C9 H9 105.4 . . ?
C21 C10 C1 109.27(16) . . ?
C21 C10 C5 112.62(16) . . ?
C1 C10 C5 106.87(15) . . ?
C21 C10 C9 113.70(15) . . ?
C1 C10 C9 107.05(14) . . ?
C5 C10 C9 106.97(12) . . ?
C12 C11 C9 117.61(14) . . ?
C12 C11 H11A 107.9 . . ?
C9 C11 H11A 107.9 . . ?
C12 C11 H11B 107.9 . . ?
C9 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
C22 C12 C11 118.56(17) . . ?
C22 C12 C13 119.11(18) . . ?
C11 C12 C13 122.32(15) . . ?
C23 C13 C17 110.14(16) . . ?
C23 C13 C12 110.39(16) . . ?
C17 C13 C12 105.22(14) . . ?
C23 C13 C14 115.52(16) . . ?
C17 C13 C14 103.04(14) . . ?
C12 C13 C14 111.78(14) . . ?
C25 C14 C15 103.10(13) . . ?
C25 C14 C8 113.01(14) . . ?
C15 C14 C8 114.66(13) . . ?
C25 C14 C13 107.56(13) . . ?
C15 C14 C13 103.28(14) . . ?
C8 C14 C13 114.16(13) . . ?
O5 C15 C16 123.42(17) . . ?
O5 C15 C14 124.91(17) . . ?
C16 C15 C14 111.60(15) . . ?
O4 C16 C15 112.81(15) . . ?
O4 C16 C17 113.37(17) . . ?
C15 C16 C17 103.07(16) . . ?
O4 C16 C24 105.71(17) . . ?
C15 C16 C24 110.65(17) . . ?
C17 C16 C24 111.38(17) . . ?
O3 C17 C16 125.1(2) . . ?
O3 C17 C13 125.1(2) . . ?
C16 C17 C13 109.78(16) . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C10 C21 H21A 109.5 . . ?
C10 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C22 H22A 120.0 . . ?
C12 C22 H22B 120.0 . . ?
H22A C22 H22B 120.0 . . ?
C13 C23 H23A 109.5 . . ?
C13 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C13 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 O7 123.39(17) . . ?
O6 C25 C14 127.79(18) . . ?
O7 C25 C14 108.82(16) . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C16 O4 H4 109.5 . . ?
C25 O7 C26 115.84(18) . . ?
C27 O8 H8 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
C10 C1 C2 C3 54.7(2) . . . . ?
C1 C2 C3 O1 124.0(2) . . . . ?
C1 C2 C3 C4 -55.8(2) . . . . ?
O1 C3 C4 C19 -12.1(3) . . . . ?
C2 C3 C4 C19 167.67(18) . . . . ?
O1 C3 C4 C18 106.1(2) . . . . ?
C2 C3 C4 C18 -74.1(2) . . . . ?
O1 C3 C4 C5 -128.66(19) . . . . ?
C2 C3 C4 C5 51.1(2) . . . . ?
C3 C4 C5 C6 178.46(15) . . . . ?
C19 C4 C5 C6 60.8(2) . . . . ?
C18 C4 C5 C6 -61.7(3) . . . . ?
C3 C4 C5 C10 -51.1(2) . . . . ?
C19 C4 C5 C10 -168.75(16) . . . . ?
C18 C4 C5 C10 68.8(3) . . . . ?
C10 C5 C6 O2 -114.4(2) . . . . ?
C4 C5 C6 O2 21.0(3) . . . . ?
C10 C5 C6 C7 65.61(18) . . . . ?
C4 C5 C6 C7 -158.93(16) . . . . ?
O2 C6 C7 C8 122.0(2) . . . . ?
C5 C6 C7 C8 -58.1(2) . . . . ?
C6 C7 C8 C20 -77.40(18) . . . . ?
C6 C7 C8 C9 45.3(2) . . . . ?
C6 C7 C8 C14 161.76(15) . . . . ?
C20 C8 C9 C11 -56.07(19) . . . . ?
C7 C8 C9 C11 -175.90(14) . . . . ?
C14 C8 C9 C11 64.63(16) . . . . ?
C20 C8 C9 C10 73.97(19) . . . . ?
C7 C8 C9 C10 -45.87(19) . . . . ?
C14 C8 C9 C10 -165.33(13) . . . . ?
C2 C1 C10 C21 70.7(2) . . . . ?
C2 C1 C10 C5 -51.4(2) . . . . ?
C2 C1 C10 C9 -165.72(17) . . . . ?
C6 C5 C10 C21 66.19(18) . . . . ?
C4 C5 C10 C21 -67.4(2) . . . . ?
C6 C5 C10 C1 -173.82(14) . . . . ?
C4 C5 C10 C1 52.54(19) . . . . ?
C6 C5 C10 C9 -59.43(16) . . . . ?
C4 C5 C10 C9 166.93(15) . . . . ?
C11 C9 C10 C21 57.1(2) . . . . ?
C8 C9 C10 C21 -71.9(2) . . . . ?
C11 C9 C10 C1 -63.68(18) . . . . ?
C8 C9 C10 C1 167.30(14) . . . . ?
C11 C9 C10 C5 -177.95(14) . . . . ?
C8 C9 C10 C5 53.04(18) . . . . ?
C8 C9 C11 C12 -42.1(2) . . . . ?
C10 C9 C11 C12 -174.44(16) . . . . ?
C9 C11 C12 C22 -165.86(17) . . . . ?
C9 C11 C12 C13 15.2(3) . . . . ?
C22 C12 C13 C23 -60.9(2) . . . . ?
C11 C12 C13 C23 118.07(19) . . . . ?
C22 C12 C13 C17 57.9(2) . . . . ?
C11 C12 C13 C17 -123.12(18) . . . . ?
C22 C12 C13 C14 169.06(17) . . . . ?
C11 C12 C13 C14 -12.0(2) . . . . ?
C20 C8 C14 C25 -65.94(18) . . . . ?
C7 C8 C14 C25 52.84(18) . . . . ?
C9 C8 C14 C25 172.43(13) . . . . ?
C20 C8 C14 C15 176.29(15) . . . . ?
C7 C8 C14 C15 -64.93(18) . . . . ?
C9 C8 C14 C15 54.66(17) . . . . ?
C20 C8 C14 C13 57.41(19) . . . . ?
C7 C8 C14 C13 176.18(14) . . . . ?
C9 C8 C14 C13 -64.22(17) . . . . ?
C23 C13 C14 C25 36.2(2) . . . . ?
C17 C13 C14 C25 -83.94(16) . . . . ?
C12 C13 C14 C25 163.55(15) . . . . ?
C23 C13 C14 C15 144.81(16) . . . . ?
C17 C13 C14 C15 24.66(16) . . . . ?
C12 C13 C14 C15 -87.85(15) . . . . ?
C23 C13 C14 C8 -90.04(19) . . . . ?
C17 C13 C14 C8 149.81(15) . . . . ?
C12 C13 C14 C8 37.30(19) . . . . ?
C25 C14 C15 O5 -76.0(2) . . . . ?
C8 C14 C15 O5 47.2(2) . . . . ?
C13 C14 C15 O5 172.07(16) . . . . ?
C25 C14 C15 C16 101.02(16) . . . . ?
C8 C14 C15 C16 -135.72(15) . . . . ?
C13 C14 C15 C16 -10.89(17) . . . . ?
O5 C15 C16 O4 46.6(3) . . . . ?
C14 C15 C16 O4 -130.48(17) . . . . ?
O5 C15 C16 C17 169.25(16) . . . . ?
C14 C15 C16 C17 -7.84(17) . . . . ?
O5 C15 C16 C24 -71.6(2) . . . . ?
C14 C15 C16 C24 111.34(17) . . . . ?
O4 C16 C17 O3 -32.4(3) . . . . ?
C15 C16 C17 O3 -154.7(2) . . . . ?
C24 C16 C17 O3 86.7(2) . . . . ?
O4 C16 C17 C13 147.03(17) . . . . ?
C15 C16 C17 C13 24.76(18) . . . . ?
C24 C16 C17 C13 -93.9(2) . . . . ?
C23 C13 C17 O3 23.9(3) . . . . ?
C12 C13 C17 O3 -95.1(2) . . . . ?
C14 C13 C17 O3 147.7(2) . . . . ?
C23 C13 C17 C16 -155.54(17) . . . . ?
C12 C13 C17 C16 85.48(17) . . . . ?
C14 C13 C17 C16 -31.76(18) . . . . ?
C15 C14 C25 O6 136.6(2) . . . . ?
C8 C14 C25 O6 12.3(3) . . . . ?
C13 C14 C25 O6 -114.7(2) . . . . ?
C15 C14 C25 O7 -44.21(18) . . . . ?
C8 C14 C25 O7 -168.56(15) . . . . ?
C13 C14 C25 O7 64.52(18) . . . . ?
O6 C25 O7 C26 3.6(3) . . . . ?
C14 C25 O7 C26 -175.64(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8 O3 0.82 2.23 2.810(7) 128.2 3_556
O4 H4 O7 0.82 2.60 3.170(2) 127.5 .
O4 H4 O1 0.82 2.18 2.863(2) 141.4 4_655

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        64.99
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.041


# start Validation Reply Form
_vrf_PLAT029_t                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.956 Note  
RESPONSE: This may be due to the weak diffraction ablility of the crystal selected 
for X-ray diffraction experiment.
;
# end Validation Reply Form
