# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_0278_310713_kms_bvi_43_0m
_database_code_depnum_ccdc_archive 'CCDC 1022279'
_audit_update_record             
;
2014-09-01 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H46 O12'
_chemical_formula_sum            'C39 H46 O12'
_chemical_formula_weight         706.76

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                   13.088(5)
_cell_length_b                   9.287(5)
_cell_length_c                   16.183(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 103.796(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1910.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6429
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      24.70

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      1.227
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9777
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_process_details   SADABS

_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 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            14958
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6326
_reflns_number_gt                5392
_reflns_threshold_expression     >2σ(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 > 2σ(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)+(0.1216P)²+0.5667P] 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       0.050(4)
_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   -0.6(12)
_refine_ls_number_reflns         6326
_refine_ls_number_parameters     431
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1905
_refine_ls_wR_factor_gt          0.1711
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.028
_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 0.7605(2) 0.0955(3) 0.37512(19) 0.0378(6) Uani 1 1 d . . .
H1' H 0.8348 0.1112 0.4028 0.045 Uiso 1 1 calc R . .
C1 C 0.9230(3) -0.3180(4) 0.4734(2) 0.0483(8) Uani 1 1 d . . .
H1 H 0.9746 -0.3450 0.4410 0.058 Uiso 1 1 calc R . .
C2' C 0.6956(2) 0.2171(3) 0.4010(2) 0.0402(7) Uani 1 1 d . . .
H2' H 0.7226 0.3102 0.3870 0.048 Uiso 1 1 calc R . .
C2 C 0.8988(2) -0.1571(4) 0.4638(2) 0.0435(7) Uani 1 1 d . . .
H2 H 0.9536 -0.1017 0.4461 0.052 Uiso 1 1 calc R . .
C3' C 0.5814(2) 0.2001(3) 0.3523(2) 0.0400(7) Uani 1 1 d . . .
H3' H 0.5514 0.1135 0.3719 0.048 Uiso 1 1 calc R . .
C3 C 0.7939(2) -0.1532(3) 0.3996(2) 0.0382(7) Uani 1 1 d . . .
H3 H 0.8052 -0.1593 0.3419 0.046 Uiso 1 1 calc R . .
C4' C 0.5715(2) 0.1907(4) 0.2582(2) 0.0440(7) Uani 1 1 d . . .
H4' H 0.5875 0.2837 0.2355 0.053 Uiso 1 1 calc R . .
C4 C 0.7410(3) -0.2898(3) 0.4195(2) 0.0460(8) Uani 1 1 d . . .
H4 H 0.7132 -0.2728 0.4698 0.055 Uiso 1 1 calc R . .
C5' C 0.6427(3) 0.0730(4) 0.2380(2) 0.0445(7) Uani 1 1 d . . .
H5' H 0.6183 -0.0206 0.2537 0.053 Uiso 1 1 calc R . .
C5 C 0.6547(3) -0.3470(4) 0.3499(3) 0.0576(9) Uani 1 1 d . . .
H5A H 0.6269 -0.4351 0.3684 0.069 Uiso 1 1 calc R . .
H5B H 0.5980 -0.2773 0.3358 0.069 Uiso 1 1 calc R . .
C6' C 0.6460(3) 0.0697(5) 0.1451(3) 0.0661(11) Uani 1 1 d . . .
H6'1 H 0.5801 0.1056 0.1101 0.079 Uiso 1 1 calc R . .
H6'2 H 0.7024 0.1310 0.1361 0.079 Uiso 1 1 calc R . .
C6 C 0.9370(3) -0.2219(4) 0.6075(2) 0.0543(9) Uani 1 1 d . . .
C7' C 0.4498(3) 0.3081(4) 0.4124(2) 0.0480(8) Uani 1 1 d . . .
C7 C 0.8606(4) -0.2710(6) 0.6567(3) 0.0800(13) Uani 1 1 d . . .
H7A H 0.8939 -0.3399 0.6988 0.120 Uiso 1 1 calc R . .
H7B H 0.8010 -0.3147 0.6188 0.120 Uiso 1 1 calc R . .
H7C H 0.8376 -0.1898 0.6843 0.120 Uiso 1 1 calc R . .
C8 C 1.0359(3) -0.1599(6) 0.6613(3) 0.0702(11) Uani 1 1 d . . .
H8A H 1.0693 -0.2298 0.7027 0.105 Uiso 1 1 calc R . .
H8B H 1.0194 -0.0755 0.6899 0.105 Uiso 1 1 calc R . .
H8C H 1.0825 -0.1345 0.6260 0.105 Uiso 1 1 calc R . .
C8' C 0.3945(3) 0.2469(5) 0.1789(2) 0.0581(9) Uani 1 1 d . . .
C9' C 0.4088(4) 0.4501(5) 0.4307(3) 0.0726(12) Uani 1 1 d . . .
H9'1 H 0.4456 0.5250 0.4088 0.109 Uiso 1 1 calc R . .
H9'2 H 0.4191 0.4617 0.4911 0.109 Uiso 1 1 calc R . .
H9'3 H 0.3351 0.4559 0.4041 0.109 Uiso 1 1 calc R . .
C9 C 0.6144(3) -0.3970(5) 0.2042(3) 0.0693(11) Uani 1 1 d . . .
H9A H 0.5845 -0.3052 0.1822 0.083 Uiso 1 1 calc R . .
H9B H 0.5588 -0.4550 0.2176 0.083 Uiso 1 1 calc R . .
C10 C 0.6586(4) -0.4725(5) 0.1378(3) 0.0639(10) Uani 1 1 d . . .
C10' C 0.2866(3) 0.1873(6) 0.1535(4) 0.0821(14) Uani 1 1 d . . .
H10A H 0.2874 0.0884 0.1709 0.123 Uiso 1 1 calc R . .
H10B H 0.2615 0.1933 0.0928 0.123 Uiso 1 1 calc R . .
H10C H 0.2410 0.2415 0.1803 0.123 Uiso 1 1 calc R . .
C11 C 0.5921(5) -0.5068(7) 0.0602(3) 0.0908(16) Uani 1 1 d . . .
H11 H 0.5212 -0.4830 0.0497 0.109 Uiso 1 1 calc R . .
C11' C 0.7695(5) 0.2971(7) 0.5422(3) 0.099(2) Uani 1 1 d . . .
H11A H 0.7589 0.3978 0.5267 0.118 Uiso 1 1 calc R . .
H11B H 0.8401 0.2700 0.5393 0.118 Uiso 1 1 calc R . .
C12 C 0.6297(6) -0.5749(9) -0.0007(4) 0.105(2) Uani 1 1 d . . .
H12 H 0.5844 -0.5953 -0.0531 0.126 Uiso 1 1 calc R . .
C12' C 0.7072(5) -0.0913(9) 0.0535(4) 0.107(2) Uani 1 1 d . . .
H12A H 0.6705 -0.0306 0.0072 0.128 Uiso 1 1 calc R . .
H12B H 0.6964 -0.1905 0.0348 0.128 Uiso 1 1 calc R . .
C13 C 0.7310(7) -0.6132(8) 0.0136(4) 0.113(2) Uani 1 1 d . . .
H13 H 0.7549 -0.6619 -0.0283 0.136 Uiso 1 1 calc R . .
C13' C 0.8171(3) -0.0599(8) 0.0700(5) 0.135(2) Uani 1 1 d G . .
C14 C 0.8006(6) -0.5810(9) 0.0902(4) 0.112(2) Uani 1 1 d . . .
H14 H 0.8715 -0.6044 0.0995 0.135 Uiso 1 1 calc R . .
C14' C 0.8562(6) 0.0111(10) 0.0084(4) 0.205(4) Uani 1 1 d G . .
H14' H 0.8104 0.0424 -0.0415 0.246 Uiso 1 1 calc R . .
C15 C 0.7615(4) -0.5128(7) 0.1529(3) 0.0884(15) Uani 1 1 d . . .
H15 H 0.8063 -0.4945 0.2058 0.106 Uiso 1 1 calc R . .
C15' C 0.9637(6) 0.0354(9) 0.0214(5) 0.205(4) Uani 1 1 d G . .
H15' H 0.9898 0.0829 -0.0198 0.246 Uiso 1 1 calc R . .
C16' C 1.0321(4) -0.0114(9) 0.0960(6) 0.135(2) Uani 1 1 d G . .
H16' H 1.1040 0.0049 0.1048 0.161 Uiso 1 1 calc R . .
C17' C 0.9930(5) -0.0824(9) 0.1576(4) 0.206(5) Uani 1 1 d G . .
H17' H 1.0388 -0.1137 0.2075 0.247 Uiso 1 1 calc R . .
C18' C 0.8855(6) -0.1067(8) 0.1446(4) 0.206(5) Uani 1 1 d G . .
H18' H 0.8594 -0.1542 0.1858 0.247 Uiso 1 1 calc R . .
C19' C 0.7554(4) 0.2740(5) 0.6294(3) 0.0677(11) Uani 1 1 d . . .
C20' C 0.8077(5) 0.1686(7) 0.6808(3) 0.0930(16) Uani 1 1 d . . .
H20' H 0.8599 0.1170 0.6636 0.112 Uiso 1 1 calc R . .
C21' C 0.7852(7) 0.1363(9) 0.7580(4) 0.122(2) Uani 1 1 d . . .
H21' H 0.8223 0.0637 0.7920 0.146 Uiso 1 1 calc R . .
C22' C 0.7101(7) 0.2094(9) 0.7840(4) 0.118(2) Uani 1 1 d . . .
H22' H 0.6942 0.1856 0.8354 0.141 Uiso 1 1 calc R . .
C23' C 0.6588(6) 0.3142(9) 0.7375(5) 0.115(2) Uani 1 1 d . . .
H23' H 0.6087 0.3659 0.7574 0.138 Uiso 1 1 calc R . .
C24' C 0.6778(5) 0.3496(7) 0.6588(4) 0.0954(16) Uani 1 1 d . . .
H24' H 0.6396 0.4225 0.6260 0.114 Uiso 1 1 calc R . .
O1' O 0.74868(17) 0.0965(3) 0.28580(14) 0.0442(5) Uani 1 1 d . . .
O1 O 0.82686(19) -0.3910(2) 0.44155(17) 0.0529(6) Uani 1 1 d . . .
O2 O 0.9643(2) -0.3392(3) 0.55926(18) 0.0638(7) Uani 1 1 d . . .
O2' O 0.6968(2) 0.2136(3) 0.48781(15) 0.0513(6) Uani 1 1 d . . .
O3' O 0.52524(18) 0.3252(2) 0.36942(15) 0.0488(6) Uani 1 1 d . . .
O3 O 0.8867(2) -0.1185(3) 0.54563(15) 0.0529(6) Uani 1 1 d . . .
O4 O 0.72821(16) -0.0338(2) 0.40493(14) 0.0381(5) Uani 1 1 d . . .
O4' O 0.46421(18) 0.1466(3) 0.21923(16) 0.0529(6) Uani 1 1 d . . .
O5 O 0.6940(2) -0.3747(4) 0.2781(2) 0.0783(9) Uani 1 1 d . . .
O6' O 0.6625(3) -0.0717(5) 0.1221(3) 0.1013(13) Uani 1 1 d . . .
O7' O 0.4205(2) 0.1946(3) 0.4308(2) 0.0785(10) Uani 1 1 d . . .
O8' O 0.4187(3) 0.3666(4) 0.1657(3) 0.0917(11) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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' O4 1.397(4) . ?
C1' O1' 1.417(4) . ?
C1' C2' 1.530(4) . ?
C1' H1' 0.9800 . ?
C1 O2 1.379(5) . ?
C1 O1 1.414(4) . ?
C1 C2 1.528(5) . ?
C1 H1 0.9800 . ?
C2' O2' 1.401(4) . ?
C2' C3' 1.523(4) . ?
C2' H2' 0.9800 . ?
C2 O3 1.416(4) . ?
C2 C3 1.512(4) . ?
C2 H2 0.9800 . ?
C3' O3' 1.437(4) . ?
C3' C4' 1.498(5) . ?
C3' H3' 0.9800 . ?
C3 O4 1.418(4) . ?
C3 C4 1.516(4) . ?
C3 H3 0.9800 . ?
C4' O4' 1.455(4) . ?
C4' C5' 1.522(5) . ?
C4' H4' 0.9800 . ?
C4 O1 1.443(4) . ?
C4 C5 1.490(5) . ?
C4 H4 0.9800 . ?
C5' O1' 1.435(4) . ?
C5' C6' 1.516(5) . ?
C5' H5' 0.9800 . ?
C5 O5 1.402(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6' O6' 1.396(6) . ?
C6' H6'1 0.9700 . ?
C6' H6'2 0.9700 . ?
C6 O3 1.430(4) . ?
C6 O2 1.433(5) . ?
C6 C7 1.491(6) . ?
C6 C8 1.492(6) . ?
C7' O7' 1.184(5) . ?
C7' O3' 1.346(4) . ?
C7' C9' 1.481(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8' O8' 1.188(6) . ?
C8' O4' 1.358(5) . ?
C8' C10' 1.481(6) . ?
C9' H9'1 0.9600 . ?
C9' H9'2 0.9600 . ?
C9' H9'3 0.9600 . ?
C9 O5 1.402(5) . ?
C9 C10 1.509(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.363(7) . ?
C10 C11 1.383(7) . ?
C10' H10A 0.9600 . ?
C10' H10B 0.9600 . ?
C10' H10C 0.9600 . ?
C11 C12 1.359(9) . ?
C11 H11 0.9300 . ?
C11' O2' 1.372(5) . ?
C11' C19' 1.481(6) . ?
C11' H11A 0.9700 . ?
C11' H11B 0.9700 . ?
C12 C13 1.338(10) . ?
C12 H12 0.9300 . ?
C12' O6' 1.385(6) . ?
C12' C13' 1.429(7) . ?
C12' H12A 0.9700 . ?
C12' H12B 0.9700 . ?
C13 C14 1.384(10) . ?
C13 H13 0.9300 . ?
C13' C14' 1.3900 . ?
C13' C18' 1.3900 . ?
C14 C15 1.393(8) . ?
C14 H14 0.9300 . ?
C14' C15' 1.3900 . ?
C14' H14' 0.9300 . ?
C15 H15 0.9300 . ?
C15' C16' 1.3900 . ?
C15' H15' 0.9300 . ?
C16' C17' 1.3900 . ?
C16' H16' 0.9300 . ?
C17' C18' 1.3900 . ?
C17' H17' 0.9300 . ?
C18' H18' 0.9300 . ?
C19' C20' 1.358(7) . ?
C19' C24' 1.407(8) . ?
C20' C21' 1.383(9) . ?
C20' H20' 0.9300 . ?
C21' C22' 1.343(11) . ?
C21' H21' 0.9300 . ?
C22' C23' 1.312(11) . ?
C22' H22' 0.9300 . ?
C23' C24' 1.393(9) . ?
C23' H23' 0.9300 . ?
C24' H24' 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
O4 C1' O1' 113.0(2) . . ?
O4 C1' C2' 107.9(2) . . ?
O1' C1' C2' 110.0(2) . . ?
O4 C1' H1' 108.6 . . ?
O1' C1' H1' 108.6 . . ?
C2' C1' H1' 108.6 . . ?
O2 C1 O1 113.5(3) . . ?
O2 C1 C2 105.3(3) . . ?
O1 C1 C2 106.6(3) . . ?
O2 C1 H1 110.4 . . ?
O1 C1 H1 110.4 . . ?
C2 C1 H1 110.4 . . ?
O2' C2' C3' 106.9(2) . . ?
O2' C2' C1' 112.5(3) . . ?
C3' C2' C1' 108.7(3) . . ?
O2' C2' H2' 109.5 . . ?
C3' C2' H2' 109.5 . . ?
C1' C2' H2' 109.5 . . ?
O3 C2 C3 110.6(3) . . ?
O3 C2 C1 102.7(3) . . ?
C3 C2 C1 103.1(3) . . ?
O3 C2 H2 113.2 . . ?
C3 C2 H2 113.2 . . ?
C1 C2 H2 113.2 . . ?
O3' C3' C4' 108.6(2) . . ?
O3' C3' C2' 107.4(3) . . ?
C4' C3' C2' 111.6(2) . . ?
O3' C3' H3' 109.7 . . ?
C4' C3' H3' 109.7 . . ?
C2' C3' H3' 109.7 . . ?
O4 C3 C2 116.1(2) . . ?
O4 C3 C4 109.1(2) . . ?
C2 C3 C4 102.7(3) . . ?
O4 C3 H3 109.6 . . ?
C2 C3 H3 109.6 . . ?
C4 C3 H3 109.6 . . ?
O4' C4' C3' 107.3(2) . . ?
O4' C4' C5' 106.3(3) . . ?
C3' C4' C5' 110.5(3) . . ?
O4' C4' H4' 110.8 . . ?
C3' C4' H4' 110.8 . . ?
C5' C4' H4' 110.8 . . ?
O1 C4 C5 111.1(3) . . ?
O1 C4 C3 103.2(3) . . ?
C5 C4 C3 116.1(3) . . ?
O1 C4 H4 108.7 . . ?
C5 C4 H4 108.7 . . ?
C3 C4 H4 108.7 . . ?
O1' C5' C6' 106.6(3) . . ?
O1' C5' C4' 109.7(3) . . ?
C6' C5' C4' 113.0(3) . . ?
O1' C5' H5' 109.1 . . ?
C6' C5' H5' 109.1 . . ?
C4' C5' H5' 109.2 . . ?
O5 C5 C4 109.2(3) . . ?
O5 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
O5 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
O6' C6' C5' 109.0(4) . . ?
O6' C6' H6'1 109.9 . . ?
C5' C6' H6'1 109.9 . . ?
O6' C6' H6'2 109.9 . . ?
C5' C6' H6'2 109.9 . . ?
H6'1 C6' H6'2 108.3 . . ?
O3 C6 O2 105.2(3) . . ?
O3 C6 C7 108.9(3) . . ?
O2 C6 C7 110.2(4) . . ?
O3 C6 C8 109.9(3) . . ?
O2 C6 C8 108.5(3) . . ?
C7 C6 C8 113.9(4) . . ?
O7' C7' O3' 123.9(3) . . ?
O7' C7' C9' 126.0(3) . . ?
O3' C7' C9' 110.1(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O8' C8' O4' 123.4(4) . . ?
O8' C8' C10' 125.3(4) . . ?
O4' C8' C10' 111.3(4) . . ?
C7' C9' H9'1 109.5 . . ?
C7' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C7' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
O5 C9 C10 110.1(4) . . ?
O5 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
O5 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C15 C10 C11 118.7(5) . . ?
C15 C10 C9 122.0(4) . . ?
C11 C10 C9 119.3(5) . . ?
C8' C10' H10A 109.5 . . ?
C8' C10' H10B 109.5 . . ?
H10A C10' H10B 109.5 . . ?
C8' C10' H10C 109.5 . . ?
H10A C10' H10C 109.5 . . ?
H10B C10' H10C 109.5 . . ?
C12 C11 C10 120.6(6) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
O2' C11' C19' 107.7(4) . . ?
O2' C11' H11A 110.2 . . ?
C19' C11' H11A 110.2 . . ?
O2' C11' H11B 110.2 . . ?
C19' C11' H11B 110.2 . . ?
H11A C11' H11B 108.5 . . ?
C13 C12 C11 120.8(6) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
O6' C12' C13' 115.1(5) . . ?
O6' C12' H12A 108.5 . . ?
C13' C12' H12A 108.5 . . ?
O6' C12' H12B 108.5 . . ?
C13' C12' H12B 108.5 . . ?
H12A C12' H12B 107.5 . . ?
C12 C13 C14 120.8(6) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C14' C13' C18' 120.0 . . ?
C14' C13' C12' 119.3(6) . . ?
C18' C13' C12' 120.6(6) . . ?
C13 C14 C15 118.2(6) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C15' C14' C13' 120.0 . . ?
C15' C14' H14' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C10 C15 C14 120.9(5) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C14' C15' C16' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C17' C16' C15' 120.0 . . ?
C17' C16' H16' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C16' C17' C18' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
C18' C17' H17' 120.0 . . ?
C17' C18' C13' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C13' C18' H18' 120.0 . . ?
C20' C19' C24' 116.9(5) . . ?
C20' C19' C11' 121.9(5) . . ?
C24' C19' C11' 120.8(5) . . ?
C19' C20' C21' 121.6(6) . . ?
C19' C20' H20' 119.2 . . ?
C21' C20' H20' 119.2 . . ?
C22' C21' C20' 120.2(7) . . ?
C22' C21' H21' 119.9 . . ?
C20' C21' H21' 119.9 . . ?
C23' C22' C21' 120.5(7) . . ?
C23' C22' H22' 119.8 . . ?
C21' C22' H22' 119.8 . . ?
C22' C23' C24' 121.4(7) . . ?
C22' C23' H23' 119.3 . . ?
C24' C23' H23' 119.3 . . ?
C23' C24' C19' 119.4(6) . . ?
C23' C24' H24' 120.3 . . ?
C19' C24' H24' 120.3 . . ?
C1' O1' C5' 113.9(2) . . ?
C1 O1 C4 110.6(2) . . ?
C1 O2 C6 110.6(3) . . ?
C11' O2' C2' 118.0(3) . . ?
C7' O3' C3' 118.4(2) . . ?
C2 O3 C6 110.5(2) . . ?
C1' O4 C3 114.4(2) . . ?
C8' O4' C4' 118.9(3) . . ?
C9 O5 C5 112.9(3) . . ?
C12' O6' C6' 117.3(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
O4 C1' C2' O2' 51.1(3) . . . . ?
O1' C1' C2' O2' 174.7(2) . . . . ?
O4 C1' C2' C3' -67.2(3) . . . . ?
O1' C1' C2' C3' 56.4(3) . . . . ?
O2 C1 C2 O3 -24.1(3) . . . . ?
O1 C1 C2 O3 96.9(3) . . . . ?
O2 C1 C2 C3 -139.0(3) . . . . ?
O1 C1 C2 C3 -18.1(3) . . . . ?
O2' C2' C3' O3' 65.5(3) . . . . ?
C1' C2' C3' O3' -172.7(2) . . . . ?
O2' C2' C3' C4' -175.6(2) . . . . ?
C1' C2' C3' C4' -53.8(3) . . . . ?
O3 C2 C3 O4 43.0(4) . . . . ?
C1 C2 C3 O4 152.2(3) . . . . ?
O3 C2 C3 C4 -75.9(3) . . . . ?
C1 C2 C3 C4 33.2(3) . . . . ?
O3' C3' C4' O4' -72.7(3) . . . . ?
C2' C3' C4' O4' 169.0(2) . . . . ?
O3' C3' C4' C5' 171.7(2) . . . . ?
C2' C3' C4' C5' 53.4(3) . . . . ?
O4 C3 C4 O1 -160.4(2) . . . . ?
C2 C3 C4 O1 -36.7(3) . . . . ?
O4 C3 C4 C5 77.8(3) . . . . ?
C2 C3 C4 C5 -158.5(3) . . . . ?
O4' C4' C5' O1' -170.6(2) . . . . ?
C3' C4' C5' O1' -54.5(3) . . . . ?
O4' C4' C5' C6' 70.6(4) . . . . ?
C3' C4' C5' C6' -173.2(3) . . . . ?
O1 C4 C5 O5 -59.2(4) . . . . ?
C3 C4 C5 O5 58.4(4) . . . . ?
O1' C5' C6' O6' 90.2(4) . . . . ?
C4' C5' C6' O6' -149.2(3) . . . . ?
O5 C9 C10 C15 1.4(7) . . . . ?
O5 C9 C10 C11 178.9(4) . . . . ?
C15 C10 C11 C12 -2.2(9) . . . . ?
C9 C10 C11 C12 -179.9(5) . . . . ?
C10 C11 C12 C13 1.5(11) . . . . ?
C11 C12 C13 C14 -1.6(12) . . . . ?
O6' C12' C13' C14' -139.8(6) . . . . ?
O6' C12' C13' C18' 43.8(9) . . . . ?
C12 C13 C14 C15 2.4(12) . . . . ?
C18' C13' C14' C15' 0.0 . . . . ?
C12' C13' C14' C15' -176.5(6) . . . . ?
C11 C10 C15 C14 3.1(9) . . . . ?
C9 C10 C15 C14 -179.4(6) . . . . ?
C13 C14 C15 C10 -3.1(11) . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C14' C15' C16' C17' 0.0 . . . . ?
C15' C16' C17' C18' 0.0 . . . . ?
C16' C17' C18' C13' 0.0 . . . . ?
C14' C13' C18' C17' 0.0 . . . . ?
C12' C13' C18' C17' 176.4(6) . . . . ?
O2' C11' C19' C20' 89.7(6) . . . . ?
O2' C11' C19' C24' -82.8(6) . . . . ?
C24' C19' C20' C21' 0.5(9) . . . . ?
C11' C19' C20' C21' -172.2(6) . . . . ?
C19' C20' C21' C22' 0.1(12) . . . . ?
C20' C21' C22' C23' -1.5(13) . . . . ?
C21' C22' C23' C24' 2.2(13) . . . . ?
C22' C23' C24' C19' -1.6(11) . . . . ?
C20' C19' C24' C23' 0.2(8) . . . . ?
C11' C19' C24' C23' 173.0(5) . . . . ?
O4 C1' O1' C5' 58.8(3) . . . . ?
C2' C1' O1' C5' -61.8(3) . . . . ?
C6' C5' O1' C1' -177.1(3) . . . . ?
C4' C5' O1' C1' 60.2(3) . . . . ?
O2 C1 O1 C4 110.2(3) . . . . ?
C2 C1 O1 C4 -5.3(4) . . . . ?
C5 C4 O1 C1 151.6(3) . . . . ?
C3 C4 O1 C1 26.5(3) . . . . ?
O1 C1 O2 C6 -97.1(3) . . . . ?
C2 C1 O2 C6 19.2(4) . . . . ?
O3 C6 O2 C1 -6.6(4) . . . . ?
C7 C6 O2 C1 110.6(4) . . . . ?
C8 C6 O2 C1 -124.1(4) . . . . ?
C19' C11' O2' C2' -179.6(4) . . . . ?
C3' C2' O2' C11' -145.9(4) . . . . ?
C1' C2' O2' C11' 94.8(5) . . . . ?
O7' C7' O3' C3' -6.7(5) . . . . ?
C9' C7' O3' C3' 174.6(3) . . . . ?
C4' C3' O3' C7' 124.3(3) . . . . ?
C2' C3' O3' C7' -114.8(3) . . . . ?
C3 C2 O3 C6 130.1(3) . . . . ?
C1 C2 O3 C6 20.8(3) . . . . ?
O2 C6 O3 C2 -10.1(4) . . . . ?
C7 C6 O3 C2 -128.1(4) . . . . ?
C8 C6 O3 C2 106.5(3) . . . . ?
O1' C1' O4 C3 69.1(3) . . . . ?
C2' C1' O4 C3 -169.0(2) . . . . ?
C2 C3 O4 C1' 74.1(3) . . . . ?
C4 C3 O4 C1' -170.5(3) . . . . ?
O8' C8' O4' C4' 8.1(6) . . . . ?
C10' C8' O4' C4' -172.3(3) . . . . ?
C3' C4' O4' C8' 103.2(3) . . . . ?
C5' C4' O4' C8' -138.5(3) . . . . ?
C10 C9 O5 C5 -161.5(4) . . . . ?
C4 C5 O5 C9 -166.2(4) . . . . ?
C13' C12' O6' C6' 73.9(8) . . . . ?
C5' C6' O6' C12' -155.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.165
